#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2014-05-28 at 13:25:02
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.3
#  Request file    : c:\program files\wingx\files\cifdoc.dat
#  CIF files read  : elma_6 elma_6_teh struct
 
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
 
data_global
 
#------------------ AUDIT DETAILS -------------------------------------------#
 
_audit_creation_date            2014-05-28
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?
 
#------------------ SUBMISSION DETAILS --------------------------------------#
 
# Name and address of author for correspondence
 
_publ_contact_author_name      'Farrugia, Louis J.'
_publ_contact_author_address
;
Department of Chemistry
University of Glasgow
Glasgow G12 8QQ
Scotland  UK
;
_publ_contact_author_email       louis@chem.gla.ac.uk
_publ_contact_author_fax         '44(141)3304888'
_publ_contact_author_phone       '44(141)3305137'
 
_publ_requested_journal          'Acta Crystallographica Section C'
_publ_requested_coeditor_name    ?
_publ_contact_letter            # Include date of submission
;
Date of submission ?
 
Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;
_publ_requested_category        ?
 
#------------------ PROCESSING SUMMARY (JOURNAL OFFICE ONLY) ----------------#
 
_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?
_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          ?
_journal_techeditor_code         ?
_journal_techeditor_notes        ?
_journal_coden_ASTM              ?
_journal_name_full               ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?
 
#------------------ TITLE AND AUTHOR LIST------------------------------------#
 
_publ_section_title
;
 ?
;
 
_publ_section_title_footnote
;
?
;
 
loop_
_publ_author_name
_publ_author_address
'Farrugia, Louis J.'
;
Department of Chemistry
University of Glasgow
Glasgow G12 8QQ
Scotland  UK
;
 
#------------------ TEXT ----------------------------------------------------#
 
_publ_section_synopsis
;
# Insert blank lines between paragraphs
?
;
_publ_section_abstract
;
# Insert blank lines between paragraphs
 ?
;
 
_publ_section_comment
;
# Insert blank lines between paragraphs
 ?
;
 
_publ_section_exptl_prep
;
 ?
;
 
_publ_section_exptl_refinement
;
 ?
;
 
# Insert blank lines between references
 
_publ_section_references
;
 Allen, F.H., Kennard, O. & Taylor, R. (1983).
   Acc. Chem. Res.  16, 146-153.
 
 Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A.
   (1993) J. Appl. Cryst. 26, 343-350.
 
 Altomare, A. Burla, M. C., Camalli, M., Cascarano, G. L.,
 Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G.
 & Spagna, R. (1999) J. Appl. Cryst. 32, 115-119.
 
 Blessing, R. H. (1995) Acta Cryst., A51, 33-38.
 
 Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.
 
 Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.
 
 Beurskens, P.T., Beurskens, G., de Gelder, R.,
   Garci\'ia-Granda, S., Gould, R.O., Israel, R. & Smits, J.M.M.
   (1999) The DIRDIF-99 program system,
   Technical Report of the Crystallography Laboratory,
   University of Nijmegen, The Netherlands.
 
 Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.
 
 Enraf-Nonius (1994). CAD4Express Software. Enraf-Nonius, Delft,
   The Netherlands.
 
 Farrugia, L. J. (1997) ORTEP-3 for Windows, J. Appl. Cryst. 30, 565.
 
 Farrugia, L. J. (1999) WinGX, J. Appl. Cryst. 32, 837-838.
 
 Flack, H.D. (1983). Acta Cryst. A39, 876-881.
 
 Harms, K. & Wocadlo, S. (1995) XCAD-4. Program for Processing CAD-4
 Diffractometer Data. University of Marburg, Germany.
 
 Johnson, C.K. (1965). ORTEP. Report ORNL-3794. Oak Ridge National
 Laboratory, Tennessee, USA.
 
 Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580
 
 LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.
 
 North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968) Acta Cryst,
 A24, 351-359
 
 Orpen, A. G., Brammer, L., Allen, F. H., Kennard, O., Watson, D. G.,
 & Taylor, R. (1992). International Tables for Crystallography,
 Volume C.
 
 Sheldrick, G.M. (1993) SHELXL93. Program for crystal structure
   refinement. University of G\"ottingen, Germany.
 
 Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure
   refinement. University of G\"ottingen, Germany.
 
 Sheldrick, G.M. (1985). SHELXS86. In Crystallographic Computing 3,
 edited by G. M. Sheldrick, C. Kruger & R. Goddard, pp. 175-189.
 Oxford University Press.
 
 Sheldrick, G.M. (1997) SHELXS97. Program for Crystal Structure solution.
   University of G\"ottingen, Germany.
 
 Spek, A.L. (1990). Acta Cryst. A46, C34
 
 Streltsov, V. A. & Zavodnik, V. E. (1989) Sov. Phys. Crystallogr.
 34, 824-828
 
 Streltsov, V. A. & Zavodnik, V. E. (1990) Sov. Phys. Crystallogr.
 35, 281.
 
 Walker, N. &  Stuart, D. (1983). Acta Cryst., A39, 158 - 166.
 
 Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
   Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions
;
 Figure 1. View of (I) (50% probability displacement ellipsoids)
;
_publ_section_acknowledgements
;
 ?
;
_publ_section_table_legends
;
Table 1. Fractional atomic coordinates and equivalent
         isotropic displacement parameters (\%A^2^)
 
Table 2. Selected geometric parameters (\%A ,\% )
;
 
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#
 
data_elma_6
 
_audit_creation_date                    2014-05-28T13:25:02-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
 
#------------------ CHEMICAL INFORMATION ------------------------------------#
 
_chemical_formula_moiety                'C23 H25 N1 O6'
_chemical_formula_sum                   'C23 H25 N O6'
_chemical_formula_weight                411.45
_chemical_absolute_configuration        unk
 
#------------------ UNIT CELL INFORMATION -----------------------------------#
 
_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M          'P b c 21'
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, z'
'x, -y+1/2, z+1/2'
 
_cell_length_a                          23.5533(3)
_cell_length_b                          12.97540(10)
_cell_length_c                          28.1370(3)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            8599.05(16)
_cell_formula_units_Z                   16
_cell_measurement_temperature           293(2)
_cell_measurement_reflns_used           17765
_cell_measurement_theta_min             3.1414
_cell_measurement_theta_max             76.6447
 
#------------------ CRYSTAL INFORMATION -------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   'pale yellow'
_exptl_crystal_size_max                 0.1
_exptl_crystal_size_mid                 0.1
_exptl_crystal_size_min                 0.1
_exptl_crystal_density_diffrn           1.271
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    3488
_exptl_absorpt_coefficient_mu           0.759
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_correction_T_min         0.9401
_exptl_absorpt_correction_T_max         1
 
#------------------ DATA COLLECTION INFORMATION -----------------------------#
 
_diffrn_ambient_temperature		    293(2)
_diffrn_radiation_wavelength            1.54179
_diffrn_radiation_type                  CuK\a
_diffrn_radiation_probe                 x-ray
_diffrn_measurement_device_type         'Xcalibur, Ruby, Nova'
_diffrn_measurement_method              'CCD, \w scans'
_diffrn_reflns_number                   28964
_diffrn_reflns_av_R_equivalents         0.0212
_diffrn_reflns_limit_h_min              -29
_diffrn_reflns_limit_h_max              18
_diffrn_reflns_limit_k_min              -15
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min              -30
_diffrn_reflns_limit_l_max              35
_diffrn_reflns_theta_min                3.14
_diffrn_reflns_theta_max                75.83
_diffrn_reflns_theta_full               75.83
_diffrn_measured_fraction_theta_max
                                        0.986
_diffrn_measured_fraction_theta_full
                                        0.986
_reflns_number_total                    13399
_reflns_number_gt                       12660
_reflns_threshold_expression            >2sigma(I)
 
#------------------ COMPUTER PROGRAMS USED ----------------------------------#
 
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution           'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#------------------ REFINEMENT INFORMATION ----------------------------------#
 
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+0.6531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                13399
_refine_ls_number_parameters            1066
_refine_ls_number_restraints            1
_refine_ls_R_factor_gt                  0.047
_refine_ls_wR_factor_ref                0.1341
_refine_ls_goodness_of_fit_ref          1.028
_refine_ls_restrained_S_all             1.028
_refine_ls_shift/su_max                 0
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack          0.14(11)
_refine_diff_density_max                0.377
_refine_diff_density_min                -0.199
 
#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C C 0.018 0.009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.031 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.049 0.032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_group
    _atom_site_disorder_assembly
O127 O 0.06956(7) 1.41458(12) 0.17663(7) 0.0599(4) Uani 1 d . . .
O113 O 0.32205(7) 0.07980(11) 0.37931(6) 0.0525(3) Uani 1 d . . .
O111 O 0.42163(7) 0.03312(11) 0.34836(6) 0.0566(4) Uani 1 d . . .
O118 O 0.44291(7) 0.93365(12) 0.19268(6) 0.0576(4) Uani 1 d . . .
O110 O 0.41091(7) -0.29399(11) 0.41941(6) 0.0570(4) Uani 1 d . . .
O125 O 0.15834(8) 1.78749(13) 0.13482(7) 0.0681(5) Uani 1 d . . .
O124 O 0.16751(8) 1.46466(12) 0.21063(7) 0.0622(4) Uani 1 d . . .
O115 O 0.19754(7) 0.57022(12) 0.36845(6) 0.0567(4) Uani 1 d . . .
O116 O 0.10102(8) 0.51787(14) 0.33289(7) 0.0676(4) Uani 1 d . . .
O112 O 0.30482(7) -0.25525(11) 0.44031(8) 0.0621(4) Uani 1 d . . .
O120 O 0.35644(8) 1.30532(12) 0.15357(8) 0.0692(5) Uani 1 d . . .
O119 O 0.45830(7) 1.26165(11) 0.12297(7) 0.0573(4) Uani 1 d . . .
O121 O 0.34334(9) 0.97773(13) 0.22474(7) 0.0689(5) Uani 1 d . . .
O117 O 0.11236(8) 0.19792(12) 0.41131(8) 0.0667(4) Uani 1 d . . .
O114 O 0.21064(7) 0.24985(11) 0.44584(7) 0.0591(4) Uani 1 d . . .
O126 O 0.05657(8) 1.74140(12) 0.10532(8) 0.0707(5) Uani 1 d . . .
C194 C 0.43532(9) -0.22884(15) 0.39255(8) 0.0478(4) Uani 1 d . . .
C192 C 0.43770(8) -0.06233(15) 0.35473(8) 0.0465(4) Uani 1 d . . .
C191 C 0.41928(8) -0.12279(14) 0.39197(7) 0.0441(4) Uani 1 d . . .
C193 C 0.47950(10) -0.09990(18) 0.31810(9) 0.0568(5) Uani 1 d . . .
H19A H 0.5172 -0.0771 0.3272 0.068 Uiso 1 calc R . .
H19B H 0.4705 -0.0681 0.2878 0.068 Uiso 1 calc R . .
C197 C 0.48224(10) -0.26648(18) 0.36107(9) 0.0570(5) Uani 1 d . . .
H19C H 0.4793 -0.3407 0.3577 0.068 Uiso 1 calc R . .
H19D H 0.5184 -0.2513 0.3759 0.068 Uiso 1 calc R . .
C198 C 0.48063(10) -0.21666(18) 0.31149(9) 0.0555(5) Uani 1 d . . .
C199 C 0.38992(10) 0.16951(17) 0.50175(8) 0.0545(5) Uani 1 d . . .
H199 H 0.3659 0.2155 0.5172 0.065 Uiso 1 calc R . .
C195 C 0.42684(13) -0.2511(2) 0.28567(11) 0.0750(7) Uani 1 d . . .
H19E H 0.4275 -0.3245 0.2815 0.113 Uiso 1 calc R . .
H19F H 0.425 -0.2182 0.2551 0.113 Uiso 1 calc R . .
H19G H 0.3942 -0.2321 0.3041 0.113 Uiso 1 calc R . .
C196 C 0.53241(13) -0.2486(3) 0.28283(13) 0.0813(8) Uani 1 d . . .
H19H H 0.5325 -0.3221 0.2789 0.122 Uiso 1 calc R . .
H19I H 0.5662 -0.2279 0.2993 0.122 Uiso 1 calc R . .
H19J H 0.5312 -0.2161 0.2522 0.122 Uiso 1 calc R . .
C201 C 0.33695(10) 1.24306(18) 0.18414(10) 0.0592(5) Uani 1 d . . .
C100 C 0.44782(9) 0.18736(16) 0.49964(8) 0.0499(4) Uiso 1 d . . .
C107 C 0.38068(8) -0.08368(13) 0.43171(7) 0.0419(4) Uani 1 d . . .
H107 H 0.3831 -0.137 0.4563 0.05 Uiso 1 calc R . .
C103 C 0.40366(8) 0.01388(14) 0.45602(7) 0.0426(4) Uani 1 d . . .
C108 C 0.31811(8) -0.08032(13) 0.41876(7) 0.0426(4) Uani 1 d . . .
C102 C 0.46198(9) 0.03139(16) 0.45761(9) 0.0520(4) Uani 1 d . . .
H102 H 0.4864 -0.0162 0.4437 0.062 Uiso 1 calc R . .
C113 C 0.28487(9) -0.16662(15) 0.42626(8) 0.0479(4) Uani 1 d . . .
O101 O 0.43719(10) 0.35189(15) 0.53038(9) 0.0832(6) Uani 1 d . . .
C104 C 0.36871(9) 0.08186(18) 0.48036(8) 0.0520(5) Uani 1 d . . .
H104 H 0.33 0.068 0.4823 0.062 Uiso 1 calc R . .
C101 C 0.48437(9) 0.11798(18) 0.47937(9) 0.0548(5) Uani 1 d . . .
H101 H 0.5234 0.1288 0.4802 0.066 Uiso 1 calc R . .
N100 N 0.47054(10) 0.28465(15) 0.51817(7) 0.0605(5) Uani 1 d . . .
C111 C 0.19469(8) -0.06090(15) 0.41877(8) 0.0486(4) Uani 1 d . . .
C109 C 0.29327(8) 0.00504(15) 0.39513(7) 0.0439(4) Uiso 1 d . . .
O100 O 0.52235(10) 0.29481(17) 0.52032(10) 0.0858(6) Uani 1 d . . .
C114 C 0.19260(11) -0.01926(17) 0.46937(9) 0.0570(5) Uani 1 d . . .
H11A H 0.1752 0.0476 0.4693 0.086 Uiso 1 calc R . .
H11B H 0.2305 -0.014 0.4817 0.086 Uiso 1 calc R . .
H11C H 0.1708 -0.0652 0.4889 0.086 Uiso 1 calc R . .
C115 C 0.13432(10) -0.0687(2) 0.39887(12) 0.0676(6) Uani 1 d . . .
H11D H 0.1357 -0.0948 0.367 0.101 Uiso 1 calc R . .
H11E H 0.1171 -0.0016 0.3988 0.101 Uiso 1 calc R . .
H11F H 0.1123 -0.1144 0.4183 0.101 Uiso 1 calc R . .
C112 C 0.22217(9) -0.16776(15) 0.41800(10) 0.0546(5) Uani 1 d . . .
H11G H 0.2044 -0.2101 0.4422 0.065 Uiso 1 calc R . .
H11H H 0.2147 -0.1996 0.3874 0.065 Uiso 1 calc R . .
C110 C 0.22993(9) 0.00901(16) 0.38654(8) 0.0512(4) Uani 1 d . . .
H11I H 0.2226 -0.0099 0.3538 0.061 Uiso 1 calc R . .
H11J H 0.2172 0.0795 0.3908 0.061 Uiso 1 calc R . .
C179 C 0.06828(9) 1.57049(14) 0.13321(8) 0.0467(4) Uani 1 d . . .
C146 C 0.44518(9) 1.08986(14) 0.14985(7) 0.0447(4) Uani 1 d . . .
C151 C 0.47887(9) 1.17443(14) 0.13851(8) 0.0462(4) Uani 1 d . . .
C145 C 0.38181(8) 1.09335(14) 0.13992(8) 0.0452(4) Uani 1 d . . .
H145 H 0.3778 1.1467 0.1155 0.054 Uiso 1 calc R . .
C143 C 0.35660(9) 0.99678(15) 0.11696(8) 0.0465(4) Uani 1 d . . .
C171 C 0.16644(9) 1.61830(16) 0.16503(8) 0.0507(4) Uani 1 d . . .
C184 C 0.04192(9) 1.48875(16) 0.15719(7) 0.0492(4) Uani 1 d . . .
C167 C 0.15729(9) 1.47483(16) 0.10350(8) 0.0488(4) Uani 1 d . . .
C142 C 0.38980(9) 0.92727(17) 0.09165(9) 0.0533(5) Uani 1 d . . .
H142 H 0.4288 0.9378 0.0898 0.064 Uiso 1 calc R . .
C170 C 0.13216(9) 1.57389(15) 0.12381(8) 0.0478(4) Uani 1 d . . .
H170 H 0.1365 1.6246 0.0982 0.057 Uiso 1 calc R . .
C148 C 0.53432(9) 1.00342(16) 0.18154(8) 0.0505(4) Uani 1 d . . .
H14A H 0.5467 0.9324 0.1788 0.061 Uiso 1 calc R . .
H14B H 0.5427 1.0261 0.2136 0.061 Uiso 1 calc R . .
C183 C -0.02148(10) 1.48331(18) 0.16210(9) 0.0557(5) Uani 1 d . . .
H18A H -0.0316 1.5048 0.194 0.067 Uiso 1 calc R . .
H18B H -0.0332 1.412 0.1585 0.067 Uiso 1 calc R . .
C180 C 0.03515(10) 1.65580(15) 0.12052(9) 0.0523(4) Uani 1 d . . .
C144 C 0.36596(11) 0.84213(18) 0.06899(9) 0.0577(5) Uani 1 d . . .
H144 H 0.3887 0.7949 0.053 0.069 Uiso 1 calc R . .
C165 C 0.14731(10) 1.31416(18) 0.06039(9) 0.0602(5) Uani 1 d . . .
H165 H 0.1247 1.2666 0.0445 0.072 Uiso 1 calc R . .
C172 C 0.18300(9) 1.55944(17) 0.20453(9) 0.0532(4) Uani 1 d . . .
O108 O 0.19687(10) 1.13075(15) 0.03717(10) 0.0856(6) Uani 1 d . . .
C164 C 0.20426(10) 1.29697(17) 0.06624(8) 0.0556(5) Uani 1 d . . .
C174 C 0.21964(10) 1.7186(2) 0.24787(9) 0.0579(5) Uani 1 d . . .
C147 C 0.47119(9) 1.00687(14) 0.17444(7) 0.0464(4) Uani 1 d . . .
C156 C 0.33033(11) 1.07479(18) 0.22022(9) 0.0583(5) Uani 1 d . . .
O105 O 0.31390(13) 0.66497(17) 0.03876(11) 0.1010(8) Uani 1 d . . .
N103 N 0.22893(11) 1.19909(17) 0.04982(9) 0.0675(5) Uani 1 d . . .
C155 C 0.34797(9) 1.13515(15) 0.18212(8) 0.0503(4) Uani 1 d . . .
C149 C 0.56901(9) 1.06864(15) 0.14698(8) 0.0500(4) Uani 1 d . . .
C140 C 0.27326(10) 0.9002(2) 0.09302(10) 0.0637(6) Uani 1 d . . .
H140 H 0.234 0.8925 0.0924 0.076 Uiso 1 calc R . .
C176 C 0.18038(10) 1.72415(17) 0.16436(9) 0.0554(5) Uani 1 d . . .
C150 C 0.54176(9) 1.17563(15) 0.14483(9) 0.0524(5) Uani 1 d . . .
H15A H 0.5507 1.2123 0.1739 0.063 Uiso 1 calc R . .
H15B H 0.5586 1.2137 0.1187 0.063 Uiso 1 calc R . .
C166 C 0.12422(9) 1.40409(19) 0.07864(9) 0.0563(5) Uani 1 d . . .
H166 H 0.0858 1.4175 0.0742 0.068 Uiso 1 calc R . .
C153 C 0.56965(11) 1.01927(17) 0.09762(9) 0.0572(5) Uani 1 d . . .
H15C H 0.5916 1.0612 0.0764 0.086 Uiso 1 calc R . .
H15D H 0.5315 1.0137 0.0859 0.086 Uiso 1 calc R . .
H15E H 0.5863 0.9518 0.0996 0.086 Uiso 1 calc R . .
C169 C 0.23929(10) 1.3680(2) 0.08787(10) 0.0625(5) Uani 1 d . . .
H169 H 0.2782 1.3565 0.0901 0.075 Uiso 1 calc R . .
C182 C -0.05490(9) 1.54912(17) 0.12658(9) 0.0554(5) Uani 1 d . . .
C141 C 0.29803(10) 0.98269(18) 0.11618(10) 0.0577(5) Uani 1 d . . .
H141 H 0.2749 1.0301 0.1317 0.069 Uiso 1 calc R . .
O107 O 0.28091(9) 1.18998(18) 0.05029(10) 0.0875(6) Uani 1 d . . .
C168 C 0.21528(10) 1.4564(2) 0.10617(10) 0.0611(5) Uani 1 d . . .
H168 H 0.2385 1.505 0.1207 0.073 Uiso 1 calc R . .
C139 C 0.30802(11) 0.82957(18) 0.07090(8) 0.0569(5) Uani 1 d . . .
C181 C -0.02761(10) 1.65644(17) 0.12571(10) 0.0601(5) Uani 1 d . . .
H18C H -0.0438 1.6954 0.0996 0.072 Uiso 1 calc R . .
H18D H -0.0373 1.692 0.1549 0.072 Uiso 1 calc R . .
C158 C 0.26365(10) 1.2161(2) 0.24884(9) 0.0611(5) Uani 1 d . . .
C159 C 0.30315(12) 1.2886(2) 0.22438(12) 0.0718(7) Uani 1 d . . .
H15F H 0.3294 1.316 0.2477 0.086 Uiso 1 calc R . .
H15G H 0.2812 1.346 0.2121 0.086 Uiso 1 calc R . .
C173 C 0.22211(10) 1.6011(2) 0.24181(10) 0.0612(5) Uani 1 d . . .
H17A H 0.2607 1.5816 0.2338 0.073 Uiso 1 calc R . .
H17B H 0.2128 1.569 0.272 0.073 Uiso 1 calc R . .
C152 C 0.63016(10) 1.0785(2) 0.16467(12) 0.0687(6) Uani 1 d . . .
H15H H 0.6517 1.1194 0.1427 0.103 Uiso 1 calc R . .
H15I H 0.6468 1.0112 0.1671 0.103 Uiso 1 calc R . .
H15J H 0.6303 1.111 0.1953 0.103 Uiso 1 calc R . .
C186 C -0.05319(13) 1.5016(2) 0.07722(10) 0.0662(6) Uani 1 d . . .
H18E H -0.0145 1.4966 0.0667 0.099 Uiso 1 calc R . .
H18F H -0.0742 1.5442 0.0556 0.099 Uiso 1 calc R . .
H18G H -0.0698 1.4341 0.0782 0.099 Uiso 1 calc R . .
N102 N 0.28258(12) 0.7372(2) 0.04908(9) 0.0758(6) Uani 1 d . . .
C175 C 0.22280(11) 1.7672(2) 0.19908(10) 0.0658(6) Uani 1 d . . .
H17C H 0.2166 1.8408 0.2021 0.079 Uiso 1 calc R . .
H17D H 0.2607 1.7572 0.1864 0.079 Uiso 1 calc R . .
O106 O 0.23166(11) 0.7374(3) 0.04187(13) 0.1201(11) Uani 1 d . . .
C185 C -0.11657(12) 1.5575(3) 0.14316(15) 0.0835(8) Uani 1 d . . .
H18H H -0.1177 1.5875 0.1743 0.125 Uiso 1 calc R . .
H18I H -0.1333 1.49 0.1441 0.125 Uiso 1 calc R . .
H18J H -0.1375 1.6001 0.1214 0.125 Uiso 1 calc R . .
C161 C 0.21341(12) 1.1915(3) 0.21571(14) 0.0854(9) Uani 1 d . . .
H16A H 0.188 1.1447 0.2314 0.128 Uiso 1 calc R . .
H16B H 0.2273 1.1604 0.187 0.128 Uiso 1 calc R . .
H16C H 0.1936 1.254 0.2081 0.128 Uiso 1 calc R . .
C177 C 0.16351(12) 1.7471(2) 0.27251(12) 0.0743(7) Uani 1 d . . .
H17E H 0.1322 1.7248 0.2532 0.111 Uiso 1 calc R . .
H17F H 0.1616 1.8204 0.2768 0.111 Uiso 1 calc R . .
H17G H 0.1616 1.7137 0.3029 0.111 Uiso 1 calc R . .
C157 C 0.29525(15) 1.1168(2) 0.26035(11) 0.0780(8) Uani 1 d . . .
H15K H 0.3199 1.1292 0.2873 0.094 Uiso 1 calc R . .
H15L H 0.2678 1.0649 0.2697 0.094 Uiso 1 calc R . .
C178 C 0.26905(14) 1.7537(3) 0.27894(13) 0.0853(9) Uani 1 d . . .
H17H H 0.2661 1.722 0.3097 0.128 Uiso 1 calc R . .
H17I H 0.2679 1.8273 0.2824 0.128 Uiso 1 calc R . .
H17J H 0.3042 1.7339 0.2643 0.128 Uiso 1 calc R . .
C162 C 0.23924(18) 1.2639(3) 0.29401(15) 0.0986(11) Uani 1 d . . .
H16D H 0.2141 1.2156 0.309 0.148 Uiso 1 calc R . .
H16E H 0.2186 1.3253 0.286 0.148 Uiso 1 calc R . .
H16F H 0.2696 1.2809 0.3154 0.148 Uiso 1 calc R . .
C123 C 0.19835(8) 0.41769(14) 0.41427(7) 0.0441(4) Uani 1 d . . .
C124 C 0.22507(9) 0.49825(15) 0.38927(7) 0.0460(4) Uani 1 d . . .
C116 C 0.05285(11) 0.68298(18) 0.47816(9) 0.0574(5) Uani 1 d . . .
C131 C 0.10432(8) 0.36470(16) 0.37851(8) 0.0491(4) Uani 1 d . . .
C119 C 0.10599(9) 0.51083(14) 0.44041(7) 0.0460(4) Uani 1 d . . .
C122 C 0.13416(8) 0.41283(14) 0.42125(7) 0.0450(4) Uani 1 d . . .
H122 H 0.129 0.3622 0.4467 0.054 Uiso 1 calc R . .
C128 C 0.23183(9) 0.33447(14) 0.42881(8) 0.0468(4) Uani 1 d . . .
C120 C 0.04761(10) 0.52327(18) 0.43680(9) 0.0583(5) Uiso 1 d . . .
H120 H 0.0263 0.4731 0.4213 0.07 Uiso 1 calc R . .
C136 C 0.09470(9) 0.25732(17) 0.37798(9) 0.0556(5) Uani 1 d . . .
C125 C 0.28870(9) 0.50316(17) 0.38446(8) 0.0517(4) Uani 1 d . . .
H12A H 0.3004 0.5747 0.3867 0.062 Uiso 1 calc R . .
H12B H 0.299 0.4787 0.353 0.062 Uiso 1 calc R . .
C118 C 0.13657(9) 0.58501(17) 0.46531(9) 0.0548(5) Uani 1 d . . .
H118 H 0.1754 0.5763 0.4696 0.066 Uiso 1 calc R . .
C132 C 0.08896(10) 0.42148(19) 0.33812(9) 0.0565(5) Uani 1 d . . .
O103 O 0.05402(12) 0.85032(17) 0.50635(12) 0.0999(8) Uani 1 d . . .
C126 C 0.32194(9) 0.44094(15) 0.42125(9) 0.0505(4) Uani 1 d . . .
C121 C 0.02048(10) 0.6084(2) 0.45562(10) 0.0636(6) Uani 1 d . . .
H121 H -0.0187 0.6155 0.4532 0.076 Uiso 1 calc R . .
N101 N 0.02465(11) 0.77622(19) 0.49621(9) 0.0739(6) Uani 1 d . . .
C133 C 0.05909(13) 0.3720(3) 0.29674(10) 0.0754(7) Uani 1 d . . .
H13A H 0.0871 0.3561 0.2725 0.091 Uiso 1 calc R . .
H13B H 0.0328 0.4216 0.2833 0.091 Uiso 1 calc R . .
C117 C 0.11021(10) 0.67170(18) 0.48391(10) 0.0593(5) Uani 1 d . . .
H117 H 0.1312 0.7214 0.5 0.071 Uiso 1 calc R . .
C129 C 0.32063(12) 0.49448(17) 0.46959(9) 0.0603(5) Uani 1 d . . .
H12C H 0.3375 0.5616 0.4669 0.09 Uiso 1 calc R . .
H12D H 0.3416 0.4543 0.4922 0.09 Uiso 1 calc R . .
H12E H 0.282 0.5012 0.48 0.09 Uiso 1 calc R . .
C127 C 0.29512(9) 0.33413(15) 0.42460(10) 0.0542(5) Uani 1 d . . .
H12F H 0.3056 0.295 0.3966 0.065 Uiso 1 calc R . .
H12G H 0.3109 0.2988 0.452 0.065 Uiso 1 calc R . .
C135 C 0.06550(11) 0.2046(2) 0.33748(12) 0.0710(7) Uani 1 d . . .
H13C H 0.0431 0.1481 0.35 0.085 Uiso 1 calc R . .
H13D H 0.0941 0.1755 0.3166 0.085 Uiso 1 calc R . .
O104 O -0.02732(10) 0.7754(2) 0.49976(13) 0.1107(10) Uani 1 d . . .
C130 C 0.38400(10) 0.4297(2) 0.40485(13) 0.0744(7) Uani 1 d . . .
H13E H 0.385 0.3959 0.3745 0.112 Uiso 1 calc R . .
H13F H 0.4047 0.3896 0.4277 0.112 Uiso 1 calc R . .
H13G H 0.401 0.4968 0.4021 0.112 Uiso 1 calc R . .
C138 C 0.00801(17) 0.2201(3) 0.26277(14) 0.0992(11) Uani 1 d . . .
H13H H -0.0123 0.1583 0.2708 0.149 Uiso 1 calc R . .
H13I H 0.0408 0.2027 0.2441 0.149 Uiso 1 calc R . .
H13J H -0.0163 0.2649 0.2448 0.149 Uiso 1 calc R . .
C134 C 0.02685(10) 0.2748(2) 0.30832(10) 0.0629(6) Uani 1 d . . .
C137 C -0.02620(12) 0.2992(3) 0.33738(14) 0.0880(10) Uani 1 d . . .
H13K H -0.0459 0.2363 0.3445 0.132 Uiso 1 calc R . .
H13L H -0.0506 0.3438 0.3194 0.132 Uiso 1 calc R . .
H13M H -0.0154 0.3326 0.3664 0.132 Uiso 1 calc R . .
 
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_23
    _atom_site_aniso_U_13
    _atom_site_aniso_U_12
O127 0.0676(9) 0.0520(8) 0.0601(9) 0.0156(7) -0.0034(8) 0.0030(7)
O113 0.0590(8) 0.0416(7) 0.0569(8) 0.0098(6) -0.0017(7) -0.0029(6)
O111 0.0664(8) 0.0416(7) 0.0617(9) 0.0075(6) 0.0108(8) -0.0014(6)
O118 0.0652(9) 0.0476(7) 0.0600(9) 0.0161(7) 0.0011(7) -0.0019(6)
O110 0.0596(8) 0.0433(7) 0.0680(9) 0.0120(7) 0.0081(8) 0.0084(6)
O125 0.0784(10) 0.0519(8) 0.0740(11) 0.0120(8) -0.0106(9) -0.0169(7)
O124 0.0733(10) 0.0513(8) 0.0620(9) 0.0076(7) -0.0061(8) -0.0009(7)
O115 0.0605(8) 0.0516(7) 0.0579(8) 0.0143(7) -0.0024(7) 0.0043(6)
O116 0.0755(10) 0.0621(9) 0.0653(10) 0.0171(8) -0.0117(9) -0.0080(8)
O112 0.0633(8) 0.0346(6) 0.0883(12) 0.0079(7) 0.0086(9) 0.0010(6)
O120 0.0707(10) 0.0416(7) 0.0953(13) 0.0119(8) 0.0167(10) 0.0069(7)
O119 0.0636(8) 0.0361(6) 0.0724(10) 0.0082(7) 0.0037(8) 0.0016(6)
O121 0.0858(11) 0.0519(8) 0.0691(11) 0.0168(8) 0.0176(9) 0.0063(8)
O117 0.0686(9) 0.0461(7) 0.0853(12) 0.0077(8) -0.0155(9) -0.0088(7)
O114 0.0663(8) 0.0371(6) 0.0739(10) 0.0081(7) -0.0090(8) -0.0042(6)
O126 0.0794(10) 0.0403(7) 0.0925(14) 0.0119(8) -0.0189(10) -0.0067(7)
C194 0.0506(9) 0.0442(9) 0.0486(10) 0.0040(8) -0.0030(9) 0.0039(7)
C192 0.0503(9) 0.0422(9) 0.0470(10) -0.0001(8) 0.0018(8) -0.0028(7)
C191 0.0473(8) 0.0405(8) 0.0445(9) -0.0014(7) 0.0015(8) 0.0003(7)
C193 0.0597(11) 0.0576(11) 0.0531(11) 0.0029(9) 0.0098(10) -0.0036(9)
C197 0.0581(11) 0.0536(11) 0.0591(12) 0.0025(9) 0.0028(10) 0.0141(9)
C198 0.0588(11) 0.0575(11) 0.0503(11) -0.0038(9) 0.0032(9) 0.0069(9)
C199 0.0572(11) 0.0550(11) 0.0515(11) -0.0108(9) -0.0052(9) 0.0117(9)
C195 0.0862(17) 0.0772(16) 0.0617(14) -0.0163(13) -0.0100(14) -0.0042(14)
C196 0.0839(17) 0.0839(17) 0.0760(18) 0.0006(14) 0.0277(16) 0.0205(14)
C201 0.0596(11) 0.0487(10) 0.0693(14) 0.0006(10) 0.0041(11) 0.0023(9)
C107 0.0473(9) 0.0368(8) 0.0417(9) 0.0023(7) 0.0022(8) 0.0002(6)
C103 0.0473(9) 0.0398(8) 0.0408(8) 0.0044(7) -0.0001(8) 0.0014(7)
C108 0.0474(9) 0.0357(8) 0.0446(9) 0.0001(7) 0.0006(8) -0.0002(7)
C102 0.0484(9) 0.0509(10) 0.0566(11) -0.0089(9) 0.0059(9) 0.0012(8)
C113 0.0517(10) 0.0386(8) 0.0535(10) -0.0037(7) 0.0038(9) 0.0001(7)
O101 0.1060(15) 0.0562(9) 0.0874(14) -0.0193(10) -0.0237(13) 0.0122(9)
C104 0.0438(9) 0.0596(11) 0.0525(11) -0.0081(9) -0.0026(9) 0.0027(8)
C101 0.0519(10) 0.0584(11) 0.0542(11) -0.0056(9) 0.0013(9) -0.0084(9)
N100 0.0795(13) 0.0536(10) 0.0484(10) -0.0049(8) -0.0112(9) -0.0009(9)
C111 0.0474(9) 0.0437(9) 0.0547(11) -0.0048(8) -0.0012(9) -0.0016(7)
O100 0.0828(13) 0.0780(12) 0.0967(16) -0.0223(12) -0.0098(12) -0.0225(10)
C114 0.0648(12) 0.0507(11) 0.0555(12) -0.0027(9) 0.0079(10) 0.0015(9)
C115 0.0487(10) 0.0696(14) 0.0844(17) -0.0043(13) -0.0061(12) -0.0022(10)
C112 0.0498(10) 0.0406(9) 0.0733(14) -0.0094(9) 0.0012(10) -0.0074(8)
C110 0.0499(9) 0.0522(10) 0.0515(10) 0.0036(8) -0.0050(9) 0.0028(8)
C179 0.0558(10) 0.0392(8) 0.0451(9) -0.0009(7) -0.0030(8) 0.0005(7)
C146 0.0522(9) 0.0390(8) 0.0430(9) 0.0004(7) 0.0001(8) -0.0005(7)
C151 0.0555(10) 0.0365(8) 0.0467(9) -0.0003(7) 0.0010(9) -0.0003(7)
C145 0.0510(9) 0.0364(8) 0.0483(9) 0.0076(7) 0.0004(8) 0.0001(7)
C143 0.0516(10) 0.0418(9) 0.0460(9) 0.0079(7) -0.0003(8) -0.0018(7)
C171 0.0534(10) 0.0481(10) 0.0506(10) -0.0001(8) -0.0003(9) -0.0025(8)
C184 0.0595(11) 0.0454(9) 0.0427(9) 0.0006(8) -0.0007(9) 0.0010(8)
C167 0.0531(10) 0.0490(9) 0.0444(9) 0.0020(8) 0.0038(8) -0.0002(8)
C142 0.0511(10) 0.0539(11) 0.0549(11) -0.0037(9) -0.0072(9) 0.0040(8)
C170 0.0553(10) 0.0424(9) 0.0456(9) 0.0048(8) 0.0005(9) -0.0013(8)
C148 0.0563(11) 0.0481(9) 0.0472(10) 0.0032(8) -0.0044(9) 0.0056(8)
C183 0.0582(11) 0.0555(11) 0.0533(11) 0.0030(9) 0.0043(10) -0.0037(9)
C180 0.0628(11) 0.0381(8) 0.0559(11) -0.0034(8) -0.0096(10) -0.0005(8)
C144 0.0665(12) 0.0529(10) 0.0538(11) -0.0069(9) -0.0112(11) 0.0101(9)
C165 0.0629(12) 0.0564(11) 0.0613(13) -0.0098(10) 0.0107(11) -0.0090(10)
C172 0.0554(10) 0.0519(11) 0.0524(11) -0.0005(9) 0.0005(9) 0.0019(8)
O108 0.1021(14) 0.0569(9) 0.0978(16) -0.0082(10) 0.0282(13) -0.0041(10)
C164 0.0641(12) 0.0528(10) 0.0501(11) 0.0011(9) 0.0144(10) 0.0039(9)
C174 0.0533(10) 0.0663(13) 0.0542(12) -0.0088(10) 0.0006(10) -0.0074(9)
C147 0.0602(11) 0.0376(8) 0.0415(9) 0.0007(7) 0.0003(8) -0.0011(7)
C156 0.0666(12) 0.0536(11) 0.0548(12) 0.0052(10) 0.0056(11) 0.0044(9)
O105 0.137(2) 0.0601(11) 0.1058(18) -0.0204(12) -0.0452(17) 0.0032(12)
N103 0.0832(14) 0.0593(11) 0.0601(11) 0.0010(9) 0.0225(11) 0.0065(10)
C155 0.0558(10) 0.0421(9) 0.0529(11) 0.0026(8) 0.0020(9) 0.0004(8)
C149 0.0532(10) 0.0426(9) 0.0542(11) -0.0012(8) -0.0026(9) 0.0008(8)
C140 0.0556(11) 0.0722(14) 0.0633(13) -0.0039(11) 0.0051(11) -0.0172(10)
C176 0.0564(11) 0.0555(12) 0.0543(11) 0.0026(9) 0.0028(10) -0.0091(9)
C150 0.0527(10) 0.0398(9) 0.0646(12) -0.0028(8) 0.0002(10) -0.0050(8)
C166 0.0492(10) 0.0610(12) 0.0586(12) -0.0075(10) 0.0002(9) -0.0001(9)
C153 0.0700(13) 0.0487(10) 0.0530(11) -0.0014(9) 0.0056(10) 0.0048(9)
C169 0.0527(11) 0.0734(14) 0.0614(13) -0.0040(11) 0.0018(10) 0.0071(10)
C182 0.0536(10) 0.0526(10) 0.0599(13) -0.0016(10) -0.0042(10) 0.0003(9)
C141 0.0523(10) 0.0558(11) 0.0650(13) -0.0043(10) 0.0080(10) -0.0057(9)
O107 0.0784(12) 0.0836(12) 0.1007(16) -0.0059(12) 0.0225(12) 0.0248(10)
C168 0.0550(11) 0.0650(13) 0.0633(13) -0.0116(11) -0.0012(10) -0.0040(10)
C139 0.0713(13) 0.0539(11) 0.0456(10) 0.0016(9) -0.0111(10) -0.0118(10)
C181 0.0624(12) 0.0460(10) 0.0718(14) -0.0080(10) -0.0117(11) 0.0080(9)
C158 0.0582(12) 0.0698(14) 0.0552(12) -0.0103(11) 0.0018(10) 0.0059(10)
C159 0.0698(14) 0.0588(13) 0.0867(18) -0.0181(13) 0.0035(14) 0.0030(11)
C173 0.0563(11) 0.0701(13) 0.0572(12) -0.0021(11) -0.0059(10) 0.0048(10)
C152 0.0559(12) 0.0670(14) 0.0833(18) -0.0018(13) -0.0077(13) -0.0006(10)
C186 0.0843(15) 0.0547(11) 0.0597(13) -0.0019(10) -0.0156(13) -0.0099(11)
N102 0.0912(16) 0.0770(14) 0.0592(12) -0.0112(11) -0.0102(12) -0.0209(12)
C175 0.0665(12) 0.0662(13) 0.0647(14) -0.0022(11) -0.0003(12) -0.0217(11)
O106 0.0848(15) 0.152(2) 0.123(2) -0.068(2) 0.0037(16) -0.0425(16)
C185 0.0588(13) 0.094(2) 0.098(2) 0.0020(18) 0.0022(15) 0.0045(14)
C161 0.0628(14) 0.106(2) 0.088(2) -0.0151(18) -0.0073(15) -0.0031(14)
C177 0.0732(15) 0.0776(16) 0.0720(16) -0.0129(13) 0.0126(14) 0.0050(13)
C157 0.0937(19) 0.0809(17) 0.0593(14) 0.0078(13) 0.0214(15) 0.0151(15)
C178 0.0781(17) 0.104(2) 0.0741(17) -0.0074(16) -0.0136(15) -0.0258(16)
C162 0.112(3) 0.104(2) 0.080(2) -0.0168(19) 0.023(2) 0.025(2)
C123 0.0497(9) 0.0387(8) 0.0438(9) -0.0005(7) -0.0018(8) 0.0010(7)
C124 0.0526(10) 0.0422(9) 0.0432(9) 0.0025(7) -0.0002(8) 0.0018(7)
C116 0.0670(12) 0.0529(11) 0.0522(11) 0.0045(9) 0.0139(10) 0.0116(9)
C131 0.0482(9) 0.0475(9) 0.0517(10) -0.0002(8) -0.0010(8) -0.0021(8)
C119 0.0517(9) 0.0416(8) 0.0446(9) 0.0055(8) 0.0027(8) 0.0013(7)
C122 0.0476(9) 0.0401(8) 0.0473(9) 0.0045(7) 0.0009(8) 0.0005(7)
C128 0.0554(10) 0.0356(8) 0.0496(10) -0.0031(7) -0.0041(9) 0.0002(7)
C136 0.0506(10) 0.0504(10) 0.0656(13) -0.0049(10) -0.0005(10) -0.0045(8)
C125 0.0539(10) 0.0518(10) 0.0494(10) 0.0022(8) 0.0025(9) -0.0030(8)
C118 0.0496(9) 0.0519(10) 0.0629(12) -0.0046(9) 0.0041(10) -0.0006(8)
C132 0.0541(10) 0.0648(12) 0.0507(11) 0.0038(10) -0.0016(9) -0.0038(9)
O103 0.1172(17) 0.0600(11) 0.122(2) -0.0114(12) 0.0451(17) 0.0074(11)
C126 0.0478(9) 0.0461(9) 0.0575(11) -0.0026(9) -0.0017(9) 0.0008(8)
C121 0.0532(10) 0.0736(14) 0.0641(13) -0.0029(11) 0.0022(11) 0.0125(10)
N101 0.0866(15) 0.0694(13) 0.0656(13) -0.0020(11) 0.0196(12) 0.0179(11)
C133 0.0811(16) 0.0916(18) 0.0536(13) 0.0015(13) -0.0085(13) -0.0126(14)
C117 0.0627(12) 0.0515(11) 0.0637(13) -0.0063(10) 0.0135(11) -0.0046(9)
C129 0.0765(14) 0.0476(10) 0.0568(12) -0.0011(9) -0.0120(11) -0.0056(10)
C127 0.0529(10) 0.0404(9) 0.0693(13) -0.0064(9) -0.0068(10) 0.0063(8)
C135 0.0648(13) 0.0653(14) 0.0828(18) -0.0173(13) -0.0047(13) -0.0050(11)
O104 0.0767(13) 0.122(2) 0.133(2) -0.0417(19) 0.0112(15) 0.0360(13)
C130 0.0532(11) 0.0752(15) 0.095(2) 0.0001(15) 0.0029(14) 0.0021(11)
C138 0.097(2) 0.122(3) 0.078(2) -0.033(2) -0.0132(19) -0.020(2)
C134 0.0530(11) 0.0785(15) 0.0571(13) -0.0160(11) -0.0027(10) -0.0039(10)
C137 0.0547(13) 0.123(3) 0.087(2) -0.019(2) 0.0014(14) -0.0025(15)
 
 
#------------------ MOLECULAR GEOMETRY --------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
O127 C184 1.284(3) . ?
O113 C109 1.264(2) . ?
O111 C192 1.307(3) . ?
O118 C147 1.269(3) . ?
O110 C194 1.271(3) . ?
O125 C176 1.279(3) . ?
O124 C172 1.294(3) . ?
O115 C124 1.279(2) . ?
O116 C132 1.291(3) . ?
O112 C113 1.304(3) . ?
O120 C201 1.266(3) . ?
O119 C151 1.306(2) . ?
O121 C156 1.302(3) . ?
O117 C136 1.283(3) . ?
O114 C128 1.298(3) . ?
O126 C180 1.293(3) . ?
C194 C191 1.427(3) . ?
C194 C197 1.498(3) . ?
C192 C191 1.379(3) . ?
C192 C193 1.507(3) . ?
C191 C107 1.528(3) . ?
C193 C198 1.527(3) . ?
C193 H19A 0.97 . ?
C193 H19B 0.97 . ?
C197 C198 1.538(3) . ?
C197 H19C 0.97 . ?
C197 H19D 0.97 . ?
C198 C196 1.520(3) . ?
C198 C195 1.527(4) . ?
C199 C104 1.380(3) . ?
C199 C100 1.384(3) . ?
C199 H199 0.93 . ?
C195 H19E 0.96 . ?
C195 H19F 0.96 . ?
C195 H19G 0.96 . ?
C196 H19H 0.96 . ?
C196 H19I 0.96 . ?
C196 H19J 0.96 . ?
C201 C155 1.425(3) . ?
C201 C159 1.505(4) . ?
C100 C101 1.370(3) . ?
C100 N100 1.467(3) . ?
C107 C108 1.519(3) . ?
C107 C103 1.537(3) . ?
C107 H107 0.98 . ?
C103 C104 1.387(3) . ?
C103 C102 1.393(3) . ?
C108 C113 1.383(3) . ?
C108 C109 1.418(3) . ?
C102 C101 1.384(3) . ?
C102 H102 0.93 . ?
C113 C112 1.495(3) . ?
O101 N100 1.223(3) . ?
C104 H104 0.93 . ?
C101 H101 0.93 . ?
N100 O100 1.229(3) . ?
C111 C114 1.523(3) . ?
C111 C110 1.528(3) . ?
C111 C112 1.530(3) . ?
C111 C115 1.531(3) . ?
C109 C110 1.512(3) . ?
C114 H11A 0.96 . ?
C114 H11B 0.96 . ?
C114 H11C 0.96 . ?
C115 H11D 0.96 . ?
C115 H11E 0.96 . ?
C115 H11F 0.96 . ?
C112 H11G 0.97 . ?
C112 H11H 0.97 . ?
C110 H11I 0.97 . ?
C110 H11J 0.97 . ?
C179 C180 1.401(3) . ?
C179 C184 1.402(3) . ?
C179 C170 1.528(3) . ?
C146 C151 1.391(3) . ?
C146 C147 1.419(3) . ?
C146 C145 1.519(3) . ?
C151 C150 1.492(3) . ?
C145 C155 1.529(3) . ?
C145 C143 1.530(3) . ?
C145 H145 0.98 . ?
C143 C142 1.390(3) . ?
C143 C141 1.392(3) . ?
C171 C172 1.404(3) . ?
C171 C176 1.412(3) . ?
C171 C170 1.526(3) . ?
C184 C183 1.501(3) . ?
C167 C168 1.389(3) . ?
C167 C166 1.392(3) . ?
C167 C170 1.526(3) . ?
C142 C144 1.394(3) . ?
C142 H142 0.93 . ?
C170 H170 0.98 . ?
C148 C147 1.501(3) . ?
C148 C149 1.526(3) . ?
C148 H14A 0.97 . ?
C148 H14B 0.97 . ?
C183 C182 1.532(3) . ?
C183 H18A 0.97 . ?
C183 H18B 0.97 . ?
C180 C181 1.485(3) . ?
C144 C139 1.375(3) . ?
C144 H144 0.93 . ?
C165 C164 1.370(4) . ?
C165 C166 1.386(3) . ?
C165 H165 0.93 . ?
C172 C173 1.497(3) . ?
O108 N103 1.218(3) . ?
C164 C169 1.378(4) . ?
C164 N103 1.471(3) . ?
C174 C175 1.512(4) . ?
C174 C178 1.525(4) . ?
C174 C173 1.536(4) . ?
C174 C177 1.538(4) . ?
C156 C155 1.391(3) . ?
C156 C157 1.502(4) . ?
O105 N102 1.228(4) . ?
N103 O107 1.230(3) . ?
C149 C152 1.529(3) . ?
C149 C153 1.530(3) . ?
C149 C150 1.531(3) . ?
C140 C139 1.377(4) . ?
C140 C141 1.382(3) . ?
C140 H140 0.93 . ?
C176 C175 1.505(3) . ?
C150 H15A 0.97 . ?
C150 H15B 0.97 . ?
C166 H166 0.93 . ?
C153 H15C 0.96 . ?
C153 H15D 0.96 . ?
C153 H15E 0.96 . ?
C169 C168 1.379(4) . ?
C169 H169 0.93 . ?
C182 C186 1.520(4) . ?
C182 C185 1.529(3) . ?
C182 C181 1.534(3) . ?
C141 H141 0.93 . ?
C168 H168 0.93 . ?
C139 N102 1.474(3) . ?
C181 H18C 0.97 . ?
C181 H18D 0.97 . ?
C158 C159 1.491(4) . ?
C158 C157 1.523(4) . ?
C158 C162 1.527(4) . ?
C158 C161 1.540(4) . ?
C159 H15F 0.97 . ?
C159 H15G 0.97 . ?
C173 H17A 0.97 . ?
C173 H17B 0.97 . ?
C152 H15H 0.96 . ?
C152 H15I 0.96 . ?
C152 H15J 0.96 . ?
C186 H18E 0.96 . ?
C186 H18F 0.96 . ?
C186 H18G 0.96 . ?
N102 O106 1.216(4) . ?
C175 H17C 0.97 . ?
C175 H17D 0.97 . ?
C185 H18H 0.96 . ?
C185 H18I 0.96 . ?
C185 H18J 0.96 . ?
C161 H16A 0.96 . ?
C161 H16B 0.96 . ?
C161 H16C 0.96 . ?
C177 H17E 0.96 . ?
C177 H17F 0.96 . ?
C177 H17G 0.96 . ?
C157 H15K 0.97 . ?
C157 H15L 0.97 . ?
C178 H17H 0.96 . ?
C178 H17I 0.96 . ?
C178 H17J 0.96 . ?
C162 H16D 0.96 . ?
C162 H16E 0.96 . ?
C162 H16F 0.96 . ?
C123 C128 1.398(3) . ?
C123 C124 1.408(3) . ?
C123 C122 1.526(3) . ?
C124 C125 1.506(3) . ?
C116 C117 1.368(3) . ?
C116 C121 1.386(4) . ?
C116 N101 1.471(3) . ?
C131 C132 1.402(3) . ?
C131 C136 1.412(3) . ?
C131 C122 1.527(3) . ?
C119 C120 1.388(3) . ?
C119 C118 1.391(3) . ?
C119 C122 1.532(3) . ?
C122 H122 0.98 . ?
C128 C127 1.495(3) . ?
C120 C121 1.382(3) . ?
C120 H120 0.93 . ?
C136 C135 1.496(4) . ?
C125 C126 1.529(3) . ?
C125 H12A 0.97 . ?
C125 H12B 0.97 . ?
C118 C117 1.387(3) . ?
C118 H118 0.93 . ?
C132 C133 1.505(4) . ?
O103 N101 1.218(4) . ?
C126 C127 1.526(3) . ?
C126 C129 1.528(3) . ?
C126 C130 1.540(3) . ?
C121 H121 0.93 . ?
N101 O104 1.228(4) . ?
C133 C134 1.507(4) . ?
C133 H13A 0.97 . ?
C133 H13B 0.97 . ?
C117 H117 0.93 . ?
C129 H12C 0.96 . ?
C129 H12D 0.96 . ?
C129 H12E 0.96 . ?
C127 H12F 0.97 . ?
C127 H12G 0.97 . ?
C135 C134 1.527(4) . ?
C135 H13C 0.97 . ?
C135 H13D 0.97 . ?
C130 H13E 0.96 . ?
C130 H13F 0.96 . ?
C130 H13G 0.96 . ?
C138 C134 1.531(4) . ?
C138 H13H 0.96 . ?
C138 H13I 0.96 . ?
C138 H13J 0.96 . ?
C134 C137 1.526(4) . ?
C137 H13K 0.96 . ?
C137 H13L 0.96 . ?
C137 H13M 0.96 . ?
 
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
O110 C194 C191 121.89(19) . . ?
O110 C194 C197 117.92(18) . . ?
C191 C194 C197 120.19(19) . . ?
O111 C192 C191 123.50(19) . . ?
O111 C192 C193 113.70(18) . . ?
C191 C192 C193 122.78(18) . . ?
C192 C191 C194 118.29(18) . . ?
C192 C191 C107 123.67(17) . . ?
C194 C191 C107 118.00(17) . . ?
C192 C193 C198 114.57(19) . . ?
C192 C193 H19A 108.6 . . ?
C198 C193 H19A 108.6 . . ?
C192 C193 H19B 108.6 . . ?
C198 C193 H19B 108.6 . . ?
H19A C193 H19B 107.6 . . ?
C194 C197 C198 112.40(18) . . ?
C194 C197 H19C 109.1 . . ?
C198 C197 H19C 109.1 . . ?
C194 C197 H19D 109.1 . . ?
C198 C197 H19D 109.1 . . ?
H19C C197 H19D 107.9 . . ?
C196 C198 C193 110.4(2) . . ?
C196 C198 C195 109.5(2) . . ?
C193 C198 C195 109.5(2) . . ?
C196 C198 C197 110.3(2) . . ?
C193 C198 C197 107.9(2) . . ?
C195 C198 C197 109.2(2) . . ?
C104 C199 C100 118.40(19) . . ?
C104 C199 H199 120.8 . . ?
C100 C199 H199 120.8 . . ?
C198 C195 H19E 109.5 . . ?
C198 C195 H19F 109.5 . . ?
H19E C195 H19F 109.5 . . ?
C198 C195 H19G 109.5 . . ?
H19E C195 H19G 109.5 . . ?
H19F C195 H19G 109.5 . . ?
C198 C196 H19H 109.5 . . ?
C198 C196 H19I 109.5 . . ?
H19H C196 H19I 109.5 . . ?
C198 C196 H19J 109.5 . . ?
H19H C196 H19J 109.5 . . ?
H19I C196 H19J 109.5 . . ?
O120 C201 C155 122.3(2) . . ?
O120 C201 C159 116.9(2) . . ?
C155 C201 C159 120.8(2) . . ?
C101 C100 C199 121.8(2) . . ?
C101 C100 N100 119.0(2) . . ?
C199 C100 N100 119.22(19) . . ?
C108 C107 C191 114.29(16) . . ?
C108 C107 C103 115.14(15) . . ?
C191 C107 C103 112.93(15) . . ?
C108 C107 H107 104.3 . . ?
C191 C107 H107 104.3 . . ?
C103 C107 H107 104.3 . . ?
C104 C103 C102 117.74(19) . . ?
C104 C103 C107 122.29(17) . . ?
C102 C103 C107 119.73(17) . . ?
C113 C108 C109 118.07(18) . . ?
C113 C108 C107 119.32(16) . . ?
C109 C108 C107 122.36(16) . . ?
C101 C102 C103 121.50(19) . . ?
C101 C102 H102 119.2 . . ?
C103 C102 H102 119.2 . . ?
O112 C113 C108 123.82(19) . . ?
O112 C113 C112 113.23(17) . . ?
C108 C113 C112 122.94(18) . . ?
C199 C104 C103 121.6(2) . . ?
C199 C104 H104 119.2 . . ?
C103 C104 H104 119.2 . . ?
C100 C101 C102 118.6(2) . . ?
C100 C101 H101 120.7 . . ?
C102 C101 H101 120.7 . . ?
O101 N100 O100 123.2(2) . . ?
O101 N100 C100 118.6(2) . . ?
O100 N100 C100 118.2(2) . . ?
C114 C111 C110 111.20(18) . . ?
C114 C111 C112 110.38(19) . . ?
C110 C111 C112 107.45(17) . . ?
C114 C111 C115 109.6(2) . . ?
C110 C111 C115 109.1(2) . . ?
C112 C111 C115 109.13(17) . . ?
O113 C109 C108 122.90(17) . . ?
O113 C109 C110 116.52(17) . . ?
C108 C109 C110 120.57(17) . . ?
C111 C114 H11A 109.5 . . ?
C111 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C111 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C111 C115 H11D 109.5 . . ?
C111 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C111 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C113 C112 C111 113.99(16) . . ?
C113 C112 H11G 108.8 . . ?
C111 C112 H11G 108.8 . . ?
C113 C112 H11H 108.8 . . ?
C111 C112 H11H 108.8 . . ?
H11G C112 H11H 107.7 . . ?
C109 C110 C111 114.89(17) . . ?
C109 C110 H11I 108.5 . . ?
C111 C110 H11I 108.5 . . ?
C109 C110 H11J 108.5 . . ?
C111 C110 H11J 108.5 . . ?
H11I C110 H11J 107.5 . . ?
C180 C179 C184 118.3(2) . . ?
C180 C179 C170 118.79(18) . . ?
C184 C179 C170 122.75(18) . . ?
C151 C146 C147 117.66(19) . . ?
C151 C146 C145 119.64(17) . . ?
C147 C146 C145 122.45(17) . . ?
O119 C151 C146 123.27(19) . . ?
O119 C151 C150 113.52(17) . . ?
C146 C151 C150 123.17(18) . . ?
C146 C145 C155 112.32(18) . . ?
C146 C145 C143 115.75(16) . . ?
C155 C145 C143 114.58(17) . . ?
C146 C145 H145 104.2 . . ?
C155 C145 H145 104.2 . . ?
C143 C145 H145 104.2 . . ?
C142 C143 C141 117.7(2) . . ?
C142 C143 C145 121.98(18) . . ?
C141 C143 C145 119.93(19) . . ?
C172 C171 C176 118.4(2) . . ?
C172 C171 C170 122.90(18) . . ?
C176 C171 C170 118.7(2) . . ?
O127 C184 C179 123.2(2) . . ?
O127 C184 C183 115.45(19) . . ?
C179 C184 C183 121.35(19) . . ?
C168 C167 C166 117.6(2) . . ?
C168 C167 C170 120.41(19) . . ?
C166 C167 C170 121.77(19) . . ?
C143 C142 C144 121.5(2) . . ?
C143 C142 H142 119.3 . . ?
C144 C142 H142 119.3 . . ?
C171 C170 C167 113.42(17) . . ?
C171 C170 C179 113.60(17) . . ?
C167 C170 C179 114.97(16) . . ?
C171 C170 H170 104.4 . . ?
C167 C170 H170 104.4 . . ?
C179 C170 H170 104.4 . . ?
C147 C148 C149 115.41(17) . . ?
C147 C148 H14A 108.4 . . ?
C149 C148 H14A 108.4 . . ?
C147 C148 H14B 108.4 . . ?
C149 C148 H14B 108.4 . . ?
H14A C148 H14B 107.5 . . ?
C184 C183 C182 115.13(18) . . ?
C184 C183 H18A 108.5 . . ?
C182 C183 H18A 108.5 . . ?
C184 C183 H18B 108.5 . . ?
C182 C183 H18B 108.5 . . ?
H18A C183 H18B 107.5 . . ?
O126 C180 C179 123.1(2) . . ?
O126 C180 C181 114.59(19) . . ?
C179 C180 C181 122.3(2) . . ?
C139 C144 C142 118.4(2) . . ?
C139 C144 H144 120.8 . . ?
C142 C144 H144 120.8 . . ?
C164 C165 C166 118.5(2) . . ?
C164 C165 H165 120.8 . . ?
C166 C165 H165 120.8 . . ?
O124 C172 C171 122.9(2) . . ?
O124 C172 C173 115.1(2) . . ?
C171 C172 C173 122.0(2) . . ?
C165 C164 C169 122.0(2) . . ?
C165 C164 N103 119.3(2) . . ?
C169 C164 N103 118.6(2) . . ?
C175 C174 C178 111.0(2) . . ?
C175 C174 C173 108.1(2) . . ?
C178 C174 C173 109.3(2) . . ?
C175 C174 C177 110.6(2) . . ?
C178 C174 C177 109.0(2) . . ?
C173 C174 C177 108.7(2) . . ?
O118 C147 C146 122.6(2) . . ?
O118 C147 C148 116.36(18) . . ?
C146 C147 C148 121.01(18) . . ?
O121 C156 C155 123.3(2) . . ?
O121 C156 C157 114.0(2) . . ?
C155 C156 C157 122.7(2) . . ?
O108 N103 O107 123.4(2) . . ?
O108 N103 C164 118.4(2) . . ?
O107 N103 C164 118.2(2) . . ?
C156 C155 C201 117.9(2) . . ?
C156 C155 C145 123.66(18) . . ?
C201 C155 C145 118.31(19) . . ?
C148 C149 C152 110.1(2) . . ?
C148 C149 C153 110.59(18) . . ?
C152 C149 C153 108.7(2) . . ?
C148 C149 C150 107.68(18) . . ?
C152 C149 C150 109.40(18) . . ?
C153 C149 C150 110.37(19) . . ?
C139 C140 C141 118.5(2) . . ?
C139 C140 H140 120.7 . . ?
C141 C140 H140 120.7 . . ?
O125 C176 C171 122.6(2) . . ?
O125 C176 C175 116.9(2) . . ?
C171 C176 C175 120.4(2) . . ?
C151 C150 C149 114.30(16) . . ?
C151 C150 H15A 108.7 . . ?
C149 C150 H15A 108.7 . . ?
C151 C150 H15B 108.7 . . ?
C149 C150 H15B 108.7 . . ?
H15A C150 H15B 107.6 . . ?
C165 C166 C167 121.4(2) . . ?
C165 C166 H166 119.3 . . ?
C167 C166 H166 119.3 . . ?
C149 C153 H15C 109.5 . . ?
C149 C153 H15D 109.5 . . ?
H15C C153 H15D 109.5 . . ?
C149 C153 H15E 109.5 . . ?
H15C C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C168 C169 C164 118.4(2) . . ?
C168 C169 H169 120.8 . . ?
C164 C169 H169 120.8 . . ?
C186 C182 C185 109.4(2) . . ?
C186 C182 C183 110.9(2) . . ?
C185 C182 C183 109.2(2) . . ?
C186 C182 C181 110.0(2) . . ?
C185 C182 C181 109.8(2) . . ?
C183 C182 C181 107.52(19) . . ?
C140 C141 C143 121.8(2) . . ?
C140 C141 H141 119.1 . . ?
C143 C141 H141 119.1 . . ?
C169 C168 C167 121.8(2) . . ?
C169 C168 H168 119.1 . . ?
C167 C168 H168 119.1 . . ?
C144 C139 C140 121.9(2) . . ?
C144 C139 N102 118.9(2) . . ?
C140 C139 N102 119.2(2) . . ?
C180 C181 C182 114.43(17) . . ?
C180 C181 H18C 108.7 . . ?
C182 C181 H18C 108.7 . . ?
C180 C181 H18D 108.7 . . ?
C182 C181 H18D 108.7 . . ?
H18C C181 H18D 107.6 . . ?
C159 C158 C157 109.1(2) . . ?
C159 C158 C162 111.3(3) . . ?
C157 C158 C162 110.5(3) . . ?
C159 C158 C161 109.3(3) . . ?
C157 C158 C161 109.2(3) . . ?
C162 C158 C161 107.4(3) . . ?
C158 C159 C201 115.4(2) . . ?
C158 C159 H15F 108.4 . . ?
C201 C159 H15F 108.4 . . ?
C158 C159 H15G 108.4 . . ?
C201 C159 H15G 108.4 . . ?
H15F C159 H15G 107.5 . . ?
C172 C173 C174 114.4(2) . . ?
C172 C173 H17A 108.7 . . ?
C174 C173 H17A 108.7 . . ?
C172 C173 H17B 108.7 . . ?
C174 C173 H17B 108.7 . . ?
H17A C173 H17B 107.6 . . ?
C149 C152 H15H 109.5 . . ?
C149 C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C149 C152 H15J 109.5 . . ?
H15H C152 H15J 109.5 . . ?
H15I C152 H15J 109.5 . . ?
C182 C186 H18E 109.5 . . ?
C182 C186 H18F 109.5 . . ?
H18E C186 H18F 109.5 . . ?
C182 C186 H18G 109.5 . . ?
H18E C186 H18G 109.5 . . ?
H18F C186 H18G 109.5 . . ?
O106 N102 O105 123.6(3) . . ?
O106 N102 C139 118.0(3) . . ?
O105 N102 C139 118.4(2) . . ?
C176 C175 C174 113.69(19) . . ?
C176 C175 H17C 108.8 . . ?
C174 C175 H17C 108.8 . . ?
C176 C175 H17D 108.8 . . ?
C174 C175 H17D 108.8 . . ?
H17C C175 H17D 107.7 . . ?
C182 C185 H18H 109.5 . . ?
C182 C185 H18I 109.5 . . ?
H18H C185 H18I 109.5 . . ?
C182 C185 H18J 109.5 . . ?
H18H C185 H18J 109.5 . . ?
H18I C185 H18J 109.5 . . ?
C158 C161 H16A 109.5 . . ?
C158 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C158 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C174 C177 H17E 109.5 . . ?
C174 C177 H17F 109.5 . . ?
H17E C177 H17F 109.5 . . ?
C174 C177 H17G 109.5 . . ?
H17E C177 H17G 109.5 . . ?
H17F C177 H17G 109.5 . . ?
C156 C157 C158 114.6(2) . . ?
C156 C157 H15K 108.6 . . ?
C158 C157 H15K 108.6 . . ?
C156 C157 H15L 108.6 . . ?
C158 C157 H15L 108.6 . . ?
H15K C157 H15L 107.6 . . ?
C174 C178 H17H 109.5 . . ?
C174 C178 H17I 109.5 . . ?
H17H C178 H17I 109.5 . . ?
C174 C178 H17J 109.5 . . ?
H17H C178 H17J 109.5 . . ?
H17I C178 H17J 109.5 . . ?
C158 C162 H16D 109.5 . . ?
C158 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C158 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C128 C123 C124 117.85(18) . . ?
C128 C123 C122 119.29(17) . . ?
C124 C123 C122 122.54(17) . . ?
O115 C124 C123 122.96(19) . . ?
O115 C124 C125 115.62(18) . . ?
C123 C124 C125 121.40(17) . . ?
C117 C116 C121 121.5(2) . . ?
C117 C116 N101 119.5(2) . . ?
C121 C116 N101 118.9(2) . . ?
C132 C131 C136 117.9(2) . . ?
C132 C131 C122 122.86(18) . . ?
C136 C131 C122 119.08(19) . . ?
C120 C119 C118 118.0(2) . . ?
C120 C119 C122 119.98(18) . . ?
C118 C119 C122 121.81(18) . . ?
C123 C122 C131 111.81(16) . . ?
C123 C122 C119 116.11(16) . . ?
C131 C122 C119 114.67(16) . . ?
C123 C122 H122 104.2 . . ?
C131 C122 H122 104.2 . . ?
C119 C122 H122 104.2 . . ?
O114 C128 C123 122.98(19) . . ?
O114 C128 C127 114.21(18) . . ?
C123 C128 C127 122.78(18) . . ?
C121 C120 C119 121.5(2) . . ?
C121 C120 H120 119.2 . . ?
C119 C120 H120 119.2 . . ?
O117 C136 C131 122.2(2) . . ?
O117 C136 C135 115.5(2) . . ?
C131 C136 C135 122.2(2) . . ?
C124 C125 C126 115.24(18) . . ?
C124 C125 H12A 108.5 . . ?
C126 C125 H12A 108.5 . . ?
C124 C125 H12B 108.5 . . ?
C126 C125 H12B 108.5 . . ?
H12A C125 H12B 107.5 . . ?
C117 C118 C119 121.3(2) . . ?
C117 C118 H118 119.4 . . ?
C119 C118 H118 119.4 . . ?
O116 C132 C131 123.0(2) . . ?
O116 C132 C133 115.4(2) . . ?
C131 C132 C133 121.6(2) . . ?
C127 C126 C129 110.5(2) . . ?
C127 C126 C125 108.03(17) . . ?
C129 C126 C125 110.64(18) . . ?
C127 C126 C130 109.02(18) . . ?
C129 C126 C130 109.2(2) . . ?
C125 C126 C130 109.5(2) . . ?
C120 C121 C116 118.6(2) . . ?
C120 C121 H121 120.7 . . ?
C116 C121 H121 120.7 . . ?
O103 N101 O104 123.6(2) . . ?
O103 N101 C116 118.3(2) . . ?
O104 N101 C116 118.1(3) . . ?
C132 C133 C134 115.2(2) . . ?
C132 C133 H13A 108.5 . . ?
C134 C133 H13A 108.5 . . ?
C132 C133 H13B 108.5 . . ?
C134 C133 H13B 108.5 . . ?
H13A C133 H13B 107.5 . . ?
C116 C117 C118 118.9(2) . . ?
C116 C117 H117 120.5 . . ?
C118 C117 H117 120.5 . . ?
C126 C129 H12C 109.5 . . ?
C126 C129 H12D 109.5 . . ?
H12C C129 H12D 109.5 . . ?
C126 C129 H12E 109.5 . . ?
H12C C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C128 C127 C126 114.51(16) . . ?
C128 C127 H12F 108.6 . . ?
C126 C127 H12F 108.6 . . ?
C128 C127 H12G 108.6 . . ?
C126 C127 H12G 108.6 . . ?
H12F C127 H12G 107.6 . . ?
C136 C135 C134 114.3(2) . . ?
C136 C135 H13C 108.7 . . ?
C134 C135 H13C 108.7 . . ?
C136 C135 H13D 108.7 . . ?
C134 C135 H13D 108.7 . . ?
H13C C135 H13D 107.6 . . ?
C126 C130 H13E 109.5 . . ?
C126 C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?
C126 C130 H13G 109.5 . . ?
H13E C130 H13G 109.5 . . ?
H13F C130 H13G 109.5 . . ?
C134 C138 H13H 109.5 . . ?
C134 C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C134 C138 H13J 109.5 . . ?
H13H C138 H13J 109.5 . . ?
H13I C138 H13J 109.5 . . ?
C133 C134 C137 110.8(3) . . ?
C133 C134 C135 108.3(2) . . ?
C137 C134 C135 108.9(3) . . ?
C133 C134 C138 110.7(3) . . ?
C137 C134 C138 107.9(3) . . ?
C135 C134 C138 110.2(3) . . ?
C134 C137 H13K 109.5 . . ?
C134 C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
C134 C137 H13M 109.5 . . ?
H13K C137 H13M 109.5 . . ?
H13L C137 H13M 109.5 . . ?
 
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion_publ_flag
O111 C192 C191 C194 173.86(19) . . . . ?
C193 C192 C191 C194 -7.6(3) . . . . ?
O111 C192 C191 C107 -3.7(3) . . . . ?
C193 C192 C191 C107 174.91(19) . . . . ?
O110 C194 C191 C192 -164.9(2) . . . . ?
C197 C194 C191 C192 15.3(3) . . . . ?
O110 C194 C191 C107 12.7(3) . . . . ?
C197 C194 C191 C107 -167.08(19) . . . . ?
O111 C192 C193 C198 -156.1(2) . . . . ?
C191 C192 C193 C198 25.2(3) . . . . ?
O110 C194 C197 C198 140.4(2) . . . . ?
C191 C194 C197 C198 -39.8(3) . . . . ?
C192 C193 C198 C196 -167.1(2) . . . . ?
C192 C193 C198 C195 72.3(3) . . . . ?
C192 C193 C198 C197 -46.5(3) . . . . ?
C194 C197 C198 C196 174.0(2) . . . . ?
C194 C197 C198 C193 53.3(3) . . . . ?
C194 C197 C198 C195 -65.6(3) . . . . ?
C104 C199 C100 C101 -3.7(4) . . . . ?
C104 C199 C100 N100 174.3(2) . . . . ?
C192 C191 C107 C108 80.8(2) . . . . ?
C194 C191 C107 C108 -96.7(2) . . . . ?
C192 C191 C107 C103 -53.4(3) . . . . ?
C194 C191 C107 C103 129.09(18) . . . . ?
C108 C107 C103 C104 23.4(3) . . . . ?
C191 C107 C103 C104 157.14(19) . . . . ?
C108 C107 C103 C102 -162.38(18) . . . . ?
C191 C107 C103 C102 -28.6(2) . . . . ?
C191 C107 C108 C113 88.4(2) . . . . ?
C103 C107 C108 C113 -138.40(19) . . . . ?
C191 C107 C108 C109 -85.7(2) . . . . ?
C103 C107 C108 C109 47.5(3) . . . . ?
C104 C103 C102 C101 -5.1(3) . . . . ?
C107 C103 C102 C101 -179.7(2) . . . . ?
C109 C108 C113 O112 168.3(2) . . . . ?
C107 C108 C113 O112 -6.0(3) . . . . ?
C109 C108 C113 C112 -10.3(3) . . . . ?
C107 C108 C113 C112 175.3(2) . . . . ?
C100 C199 C104 C103 -1.8(4) . . . . ?
C102 C103 C104 C199 6.1(3) . . . . ?
C107 C103 C104 C199 -179.6(2) . . . . ?
C199 C100 C101 C102 4.5(4) . . . . ?
N100 C100 C101 C102 -173.4(2) . . . . ?
C103 C102 C101 C100 0.0(4) . . . . ?
C101 C100 N100 O101 170.4(2) . . . . ?
C199 C100 N100 O101 -7.6(3) . . . . ?
C101 C100 N100 O100 -9.1(4) . . . . ?
C199 C100 N100 O100 172.9(2) . . . . ?
C113 C108 C109 O113 -167.5(2) . . . . ?
C107 C108 C109 O113 6.7(3) . . . . ?
C113 C108 C109 C110 10.9(3) . . . . ?
C107 C108 C109 C110 -174.91(18) . . . . ?
O112 C113 C112 C111 159.6(2) . . . . ?
C108 C113 C112 C111 -21.6(3) . . . . ?
C114 C111 C112 C113 -72.4(3) . . . . ?
C110 C111 C112 C113 49.0(3) . . . . ?
C115 C111 C112 C113 167.1(2) . . . . ?
O113 C109 C110 C111 -161.09(19) . . . . ?
C108 C109 C110 C111 20.4(3) . . . . ?
C114 C111 C110 C109 72.3(2) . . . . ?
C112 C111 C110 C109 -48.6(2) . . . . ?
C115 C111 C110 C109 -166.78(19) . . . . ?
C147 C146 C151 O119 -168.6(2) . . . . ?
C145 C146 C151 O119 5.7(3) . . . . ?
C147 C146 C151 C150 8.8(3) . . . . ?
C145 C146 C151 C150 -176.9(2) . . . . ?
C151 C146 C145 C155 -90.5(2) . . . . ?
C147 C146 C145 C155 83.5(2) . . . . ?
C151 C146 C145 C143 135.2(2) . . . . ?
C147 C146 C145 C143 -50.7(3) . . . . ?
C146 C145 C143 C142 -22.1(3) . . . . ?
C155 C145 C143 C142 -155.3(2) . . . . ?
C146 C145 C143 C141 165.6(2) . . . . ?
C155 C145 C143 C141 32.4(3) . . . . ?
C180 C179 C184 O127 -169.2(2) . . . . ?
C170 C179 C184 O127 6.0(3) . . . . ?
C180 C179 C184 C183 10.2(3) . . . . ?
C170 C179 C184 C183 -174.59(19) . . . . ?
C141 C143 C142 C144 -4.4(3) . . . . ?
C145 C143 C142 C144 -176.9(2) . . . . ?
C172 C171 C170 C167 -50.9(3) . . . . ?
C176 C171 C170 C167 131.5(2) . . . . ?
C172 C171 C170 C179 82.8(3) . . . . ?
C176 C171 C170 C179 -94.8(2) . . . . ?
C168 C167 C170 C171 -28.2(3) . . . . ?
C166 C167 C170 C171 156.9(2) . . . . ?
C168 C167 C170 C179 -161.2(2) . . . . ?
C166 C167 C170 C179 23.8(3) . . . . ?
C180 C179 C170 C171 89.8(2) . . . . ?
C184 C179 C170 C171 -85.4(2) . . . . ?
C180 C179 C170 C167 -137.2(2) . . . . ?
C184 C179 C170 C167 47.6(3) . . . . ?
O127 C184 C183 C182 -161.1(2) . . . . ?
C179 C184 C183 C182 19.4(3) . . . . ?
C184 C179 C180 O126 168.6(2) . . . . ?
C170 C179 C180 O126 -6.7(3) . . . . ?
C184 C179 C180 C181 -8.4(3) . . . . ?
C170 C179 C180 C181 176.2(2) . . . . ?
C143 C142 C144 C139 2.0(4) . . . . ?
C176 C171 C172 O124 173.1(2) . . . . ?
C170 C171 C172 O124 -4.5(4) . . . . ?
C176 C171 C172 C173 -9.5(3) . . . . ?
C170 C171 C172 C173 172.9(2) . . . . ?
C166 C165 C164 C169 -2.7(4) . . . . ?
C166 C165 C164 N103 176.2(2) . . . . ?
C151 C146 C147 O118 169.11(19) . . . . ?
C145 C146 C147 O118 -5.1(3) . . . . ?
C151 C146 C147 C148 -8.9(3) . . . . ?
C145 C146 C147 C148 176.97(18) . . . . ?
C149 C148 C147 O118 160.62(19) . . . . ?
C149 C148 C147 C146 -21.3(3) . . . . ?
C165 C164 N103 O108 -9.5(4) . . . . ?
C169 C164 N103 O108 169.4(3) . . . . ?
C165 C164 N103 O107 171.6(3) . . . . ?
C169 C164 N103 O107 -9.5(4) . . . . ?
O121 C156 C155 C201 -172.4(2) . . . . ?
C157 C156 C155 C201 6.5(4) . . . . ?
O121 C156 C155 C145 3.5(4) . . . . ?
C157 C156 C155 C145 -177.6(3) . . . . ?
O120 C201 C155 C156 172.7(2) . . . . ?
C159 C201 C155 C156 -4.9(4) . . . . ?
O120 C201 C155 C145 -3.4(4) . . . . ?
C159 C201 C155 C145 179.1(2) . . . . ?
C146 C145 C155 C156 -84.4(3) . . . . ?
C143 C145 C155 C156 50.4(3) . . . . ?
C146 C145 C155 C201 91.5(2) . . . . ?
C143 C145 C155 C201 -133.8(2) . . . . ?
C147 C148 C149 C152 167.00(19) . . . . ?
C147 C148 C149 C153 -72.9(2) . . . . ?
C147 C148 C149 C150 47.8(2) . . . . ?
C172 C171 C176 O125 -166.5(2) . . . . ?
C170 C171 C176 O125 11.1(3) . . . . ?
C172 C171 C176 C175 13.7(3) . . . . ?
C170 C171 C176 C175 -168.6(2) . . . . ?
O119 C151 C150 C149 -161.0(2) . . . . ?
C146 C151 C150 C149 21.3(3) . . . . ?
C148 C149 C150 C151 -47.5(3) . . . . ?
C152 C149 C150 C151 -167.1(2) . . . . ?
C153 C149 C150 C151 73.3(3) . . . . ?
C164 C165 C166 C167 -1.6(4) . . . . ?
C168 C167 C166 C165 5.1(4) . . . . ?
C170 C167 C166 C165 -179.8(2) . . . . ?
C165 C164 C169 C168 3.3(4) . . . . ?
N103 C164 C169 C168 -175.5(2) . . . . ?
C184 C183 C182 C186 73.3(3) . . . . ?
C184 C183 C182 C185 -166.1(2) . . . . ?
C184 C183 C182 C181 -47.0(3) . . . . ?
C139 C140 C141 C143 1.1(4) . . . . ?
C142 C143 C141 C140 2.9(4) . . . . ?
C145 C143 C141 C140 175.5(2) . . . . ?
C164 C169 C168 C167 0.3(4) . . . . ?
C166 C167 C168 C169 -4.4(4) . . . . ?
C170 C167 C168 C169 -179.6(2) . . . . ?
C142 C144 C139 C140 2.3(4) . . . . ?
C142 C144 C139 N102 -177.1(2) . . . . ?
C141 C140 C139 C144 -3.8(4) . . . . ?
C141 C140 C139 N102 175.6(2) . . . . ?
O126 C180 C181 C182 159.7(2) . . . . ?
C179 C180 C181 C182 -23.0(3) . . . . ?
C186 C182 C181 C180 -72.3(3) . . . . ?
C185 C182 C181 C180 167.2(2) . . . . ?
C183 C182 C181 C180 48.6(3) . . . . ?
C157 C158 C159 C201 48.0(3) . . . . ?
C162 C158 C159 C201 170.2(3) . . . . ?
C161 C158 C159 C201 -71.4(3) . . . . ?
O120 C201 C159 C158 158.2(3) . . . . ?
C155 C201 C159 C158 -24.2(4) . . . . ?
O124 C172 C173 C174 -154.3(2) . . . . ?
C171 C172 C173 C174 28.1(3) . . . . ?
C175 C174 C173 C172 -47.6(3) . . . . ?
C178 C174 C173 C172 -168.6(2) . . . . ?
C177 C174 C173 C172 72.5(3) . . . . ?
C144 C139 N102 O106 -164.4(3) . . . . ?
C140 C139 N102 O106 16.2(4) . . . . ?
C144 C139 N102 O105 14.8(4) . . . . ?
C140 C139 N102 O105 -164.5(3) . . . . ?
O125 C176 C175 C174 143.4(2) . . . . ?
C171 C176 C175 C174 -36.8(3) . . . . ?
C178 C174 C175 C176 171.5(3) . . . . ?
C173 C174 C175 C176 51.6(3) . . . . ?
C177 C174 C175 C176 -67.3(3) . . . . ?
O121 C156 C157 C158 -160.8(3) . . . . ?
C155 C156 C157 C158 20.2(4) . . . . ?
C159 C158 C157 C156 -46.0(4) . . . . ?
C162 C158 C157 C156 -168.6(3) . . . . ?
C161 C158 C157 C156 73.5(3) . . . . ?
C128 C123 C124 O115 169.6(2) . . . . ?
C122 C123 C124 O115 -3.8(3) . . . . ?
C128 C123 C124 C125 -8.9(3) . . . . ?
C122 C123 C124 C125 177.72(18) . . . . ?
C128 C123 C122 C131 -89.5(2) . . . . ?
C124 C123 C122 C131 83.8(2) . . . . ?
C128 C123 C122 C119 136.37(19) . . . . ?
C124 C123 C122 C119 -50.3(3) . . . . ?
C132 C131 C122 C123 -84.7(2) . . . . ?
C136 C131 C122 C123 91.3(2) . . . . ?
C132 C131 C122 C119 50.2(3) . . . . ?
C136 C131 C122 C119 -133.9(2) . . . . ?
C120 C119 C122 C123 163.88(19) . . . . ?
C118 C119 C122 C123 -21.8(3) . . . . ?
C120 C119 C122 C131 31.0(3) . . . . ?
C118 C119 C122 C131 -154.7(2) . . . . ?
C124 C123 C128 O114 -169.8(2) . . . . ?
C122 C123 C128 O114 3.9(3) . . . . ?
C124 C123 C128 C127 8.2(3) . . . . ?
C122 C123 C128 C127 -178.16(19) . . . . ?
C118 C119 C120 C121 2.4(4) . . . . ?
C122 C119 C120 C121 177.0(2) . . . . ?
C132 C131 C136 O117 173.1(2) . . . . ?
C122 C131 C136 O117 -3.1(3) . . . . ?
C132 C131 C136 C135 -4.1(3) . . . . ?
C122 C131 C136 C135 179.7(2) . . . . ?
O115 C124 C125 C126 161.01(19) . . . . ?
C123 C124 C125 C126 -20.4(3) . . . . ?
C120 C119 C118 C117 -3.3(4) . . . . ?
C122 C119 C118 C117 -177.7(2) . . . . ?
C136 C131 C132 O116 -172.8(2) . . . . ?
C122 C131 C132 O116 3.2(4) . . . . ?
C136 C131 C132 C133 4.6(4) . . . . ?
C122 C131 C132 C133 -179.4(2) . . . . ?
C124 C125 C126 C127 46.9(2) . . . . ?
C124 C125 C126 C129 -74.1(2) . . . . ?
C124 C125 C126 C130 165.5(2) . . . . ?
C119 C120 C121 C116 0.6(4) . . . . ?
C117 C116 C121 C120 -3.0(4) . . . . ?
N101 C116 C121 C120 177.0(2) . . . . ?
C117 C116 N101 O103 15.8(4) . . . . ?
C121 C116 N101 O103 -164.2(3) . . . . ?
C117 C116 N101 O104 -164.9(3) . . . . ?
C121 C116 N101 O104 15.1(4) . . . . ?
O116 C132 C133 C134 -159.0(2) . . . . ?
C131 C132 C133 C134 23.4(4) . . . . ?
C121 C116 C117 C118 2.1(4) . . . . ?
N101 C116 C117 C118 -177.9(2) . . . . ?
C119 C118 C117 C116 1.1(4) . . . . ?
O114 C128 C127 C126 -160.1(2) . . . . ?
C123 C128 C127 C126 21.8(3) . . . . ?
C129 C126 C127 C128 73.9(3) . . . . ?
C125 C126 C127 C128 -47.3(3) . . . . ?
C130 C126 C127 C128 -166.2(2) . . . . ?
O117 C136 C135 C134 158.8(2) . . . . ?
C131 C136 C135 C134 -23.8(3) . . . . ?
C132 C133 C134 C137 71.3(3) . . . . ?
C132 C133 C134 C135 -48.1(3) . . . . ?
C132 C133 C134 C138 -169.1(3) . . . . ?
C136 C135 C134 C133 48.1(3) . . . . ?
C136 C135 C134 C137 -72.5(3) . . . . ?
C136 C135 C134 C138 169.3(3) . . . . ?