#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:12:01 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179561 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4503072
loop_
_publ_author_name
'Guguta, C.'
'Eeuwijk, I.'
'Smits, J. M. M.'
'de Gelder, R.'
_publ_section_title
;
 Structural Diversity of Ethinyl Estradiol Solvates
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              823
_journal_paper_doi               10.1021/cg0702277
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C21.33 H28 O2.67'
_chemical_formula_sum            'C21.33 H28 O2.67'
_chemical_formula_weight         327.10
_chemical_name_common            'ethinyl estradiol ethanolate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-11-30
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.327(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   7.7250(4)
_cell_length_b                   14.6810(13)
_cell_length_c                   23.9456(16)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.200
_cell_volume                     2707.9(3)
_computing_data_collection
;
Nonius "Collect" program suite (Nonius, 1999)
;
_computing_data_reduction
;
Nonius "EvalCCD" program suite (Duisenberg, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
CRUNCH (de Gelder et al., 1993),
;
_diffrn_ambient_temperature      208(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'area detector φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_correction_T_min  0.8540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular platelet'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_Flack   0.2(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         12166
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0643
_refine_ls_R_factor_obs          0.0643
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0580P)²+0.7175P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1492
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_obs         0.1219
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                6717
_reflns_number_observed          6717
_reflns_number_total             12166
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0702277-file004.cif
_cod_data_source_block           eeetoh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (79
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (122 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4503072
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
C1 C 0.6929(4) -0.0434(2) 0.21989(12) 0.0452(8) Uani 1 d .
H1 H 0.7900 -0.0375 0.2457 0.054 Uiso 1 calc R
C2 C 0.7193(4) -0.0534(2) 0.16441(12) 0.0454(7) Uani 1 d .
H2 H 0.8326 -0.0549 0.1526 0.055 Uiso 1 calc R
C3 C 0.5790(4) -0.0613(2) 0.12634(12) 0.0441(7) Uani 1 d .
O3 O 0.5967(3) -0.06873(18) 0.06934(8) 0.0597(6) Uani 1 d .
H3 H 0.7006 -0.0761 0.0639 0.090 Uiso 1 calc R
C4 C 0.4140(4) -0.0605(2) 0.14412(12) 0.0476(8) Uani 1 d .
H4 H 0.3183 -0.0666 0.1177 0.057 Uiso 1 calc R
C5 C 0.3863(4) -0.0508(2) 0.20032(12) 0.0409(7) Uani 1 d .
C6 C 0.2008(4) -0.0502(3) 0.21707(14) 0.0574(9) Uani 1 d .
H6A H 0.1369 -0.1003 0.1979 0.069 Uiso 1 calc R
H6B H 0.1451 0.0069 0.2046 0.069 Uiso 1 calc R
C7 C 0.1890(4) -0.0600(3) 0.27998(14) 0.0655(10) Uani 1 d .
H7A H 0.0716 -0.0443 0.2896 0.079 Uiso 1 calc R
H7B H 0.2121 -0.1234 0.2912 0.079 Uiso 1 calc R
C8 C 0.3194(4) 0.0019(3) 0.31102(13) 0.0500(8) Uani 1 d .
H8 H 0.3057 0.0640 0.2951 0.060 Uiso 1 calc R
C9 C 0.5027(4) -0.0321(2) 0.30173(11) 0.0414(7) Uani 1 d .
H9 H 0.5119 -0.0943 0.3177 0.050 Uiso 1 calc R
C10 C 0.5276(4) -0.0414(2) 0.23973(11) 0.0390(7) Uani 1 d .
C11 C 0.6409(4) 0.0245(3) 0.33352(13) 0.0617(10) Uani 1 d .
H11A H 0.6432 0.0850 0.3164 0.074 Uiso 1 calc R
H11B H 0.7542 -0.0039 0.3298 0.074 Uiso 1 calc R
C12 C 0.6141(5) 0.0354(3) 0.39573(13) 0.0728(12) Uani 1 d .
H12A H 0.6301 -0.0236 0.4145 0.087 Uiso 1 calc R
H12B H 0.7010 0.0777 0.4128 0.087 Uiso 1 calc R
C13 C 0.4327(5) 0.0715(3) 0.40383(13) 0.0723(12) Uani 1 d .
C14 C 0.3019(5) 0.0073(3) 0.37367(14) 0.0676(11) Uani 1 d .
H14 H 0.3287 -0.0543 0.3887 0.081 Uiso 1 calc R
C15 C 0.1251(6) 0.0340(5) 0.39457(18) 0.1076(19) Uani 1 d .
H15A H 0.0472 -0.0186 0.3947 0.129 Uiso 1 calc R
H15B H 0.0693 0.0821 0.3712 0.129 Uiso 1 calc R
C16 C 0.1733(7) 0.0687(5) 0.45505(18) 0.124(2) Uani 1 d .
H16A H 0.1307 0.1309 0.4595 0.149 Uiso 1 calc R
H16B H 0.1215 0.0294 0.4824 0.149 Uiso 1 calc R
C17 C 0.3721(7) 0.0662(5) 0.46400(17) 0.112(2) Uani 1 d .
O17 O 0.4255(6) 0.1425(4) 0.49843(14) 0.160(2) Uani 1 d .
H17 H 0.5328 0.1422 0.5044 0.239 Uiso 1 calc R
C18 C 0.4145(8) 0.1704(3) 0.38330(18) 0.1074(18) Uani 1 d .
H18A H 0.4398 0.1736 0.3443 0.161 Uiso 1 calc R
H18B H 0.4953 0.2088 0.4056 0.161 Uiso 1 calc R
H18C H 0.2969 0.1914 0.3871 0.161 Uiso 1 calc R
C20 C 0.4331(9) -0.0164(6) 0.4920(2) 0.174(4) Uani 1 d .
C21 C 0.4859(15) -0.0833(9) 0.5154(3) 0.280(8) Uani 1 d .
H21 H 0.5276 -0.1363 0.5339 0.336 Uiso 1 calc R
C31 C 0.1731(5) 0.2514(2) 0.71026(13) 0.0518(9) Uani 1 d .
H31 H 0.0895 0.2674 0.7351 0.062 Uiso 1 calc R
C32 C 0.1319(5) 0.2595(3) 0.65310(14) 0.0649(11) Uani 1 d .
H32 H 0.0216 0.2803 0.6395 0.078 Uiso 1 calc R
C33 C 0.2533(6) 0.2369(3) 0.61665(13) 0.0678(12) Uani 1 d .
O33 O 0.2069(5) 0.2416(3) 0.56023(10) 0.1092(13) Uani 1 d .
H33 H 0.2859 0.2200 0.5426 0.164 Uiso 1 calc R
C34 C 0.4153(5) 0.2086(2) 0.63697(13) 0.0561(9) Uani 1 d .
H34 H 0.4988 0.1947 0.6117 0.067 Uiso 1 calc R
C35 C 0.4585(4) 0.2003(2) 0.69411(12) 0.0442(8) Uani 1 d .
C36 C 0.6368(4) 0.1676(3) 0.71258(13) 0.0569(9) Uani 1 d .
H36A H 0.7215 0.2020 0.6926 0.068 Uiso 1 calc R
H36B H 0.6469 0.1033 0.7022 0.068 Uiso 1 calc R
C37 C 0.6816(4) 0.1773(3) 0.77525(12) 0.0526(9) Uani 1 d .
H37A H 0.7851 0.1412 0.7865 0.063 Uiso 1 calc R
H37B H 0.7065 0.2412 0.7845 0.063 Uiso 1 calc R
C38 C 0.5290(4) 0.1443(2) 0.80631(12) 0.0407(7) Uani 1 d .
H38 H 0.4930 0.0837 0.7914 0.049 Uiso 1 calc R
C39 C 0.3782(4) 0.2107(2) 0.79452(11) 0.0387(7) Uani 1 d .
H39 H 0.4199 0.2711 0.8082 0.046 Uiso 1 calc R
C40 C 0.3340(4) 0.2205(2) 0.73189(12) 0.0397(7) Uani 1 d .
C41 C 0.2206(4) 0.1863(2) 0.82776(11) 0.0454(8) Uani 1 d .
H41A H 0.1351 0.2356 0.8234 0.055 Uiso 1 calc R
H41B H 0.1661 0.1309 0.8119 0.055 Uiso 1 calc R
C42 C 0.2698(4) 0.1711(2) 0.89047(11) 0.0458(8) Uani 1 d .
H42A H 0.3069 0.2291 0.9078 0.055 Uiso 1 calc R
H42B H 0.1677 0.1498 0.9086 0.055 Uiso 1 calc R
C43 C 0.4155(4) 0.1014(2) 0.89967(11) 0.0413(7) Uani 1 d .
C44 C 0.5720(4) 0.1357(2) 0.86918(12) 0.0440(8) Uani 1 d .
H44 H 0.5997 0.1977 0.8835 0.053 Uiso 1 calc R
C45 C 0.7213(4) 0.0741(3) 0.89043(13) 0.0648(11) Uani 1 d .
H45A H 0.8326 0.1060 0.8901 0.078 Uiso 1 calc R
H45B H 0.7254 0.0192 0.8673 0.078 Uiso 1 calc R
C46 C 0.6816(5) 0.0495(3) 0.95067(14) 0.0659(11) Uani 1 d .
H46A H 0.7714 0.0741 0.9776 0.079 Uiso 1 calc R
H46B H 0.6772 -0.0167 0.9553 0.079 Uiso 1 calc R
C47 C 0.5029(4) 0.0925(3) 0.96009(12) 0.0505(9) Uani 1 d .
O47 O 0.4015(3) 0.03551(19) 0.99370(9) 0.0617(7) Uani 1 d .
H47 H 0.4671 0.0050 1.0154 0.093 Uiso 1 calc R
C48 C 0.3542(5) 0.0070(2) 0.87982(14) 0.0608(10) Uani 1 d .
H48A H 0.2587 -0.0124 0.9011 0.091 Uiso 1 calc R
H48B H 0.4492 -0.0360 0.8855 0.091 Uiso 1 calc R
H48C H 0.3157 0.0095 0.8403 0.091 Uiso 1 calc R
C50 C 0.5237(4) 0.1811(3) 0.98752(14) 0.0591(10) Uani 1 d .
C51 C 0.5397(6) 0.2513(4) 1.01064(17) 0.0850(14) Uani 1 d .
H51 H 0.5525 0.3075 1.0292 0.102 Uiso 1 calc R
C61 C 0.2256(4) 0.1996(2) 0.16246(14) 0.0524(9) Uani 1 d .
H61 H 0.3269 0.2214 0.1822 0.063 Uiso 1 calc R
C62 C 0.2389(4) 0.1530(3) 0.11327(14) 0.0540(9) Uani 1 d .
H62 H 0.3483 0.1436 0.0995 0.065 Uiso 1 calc R
C63 C 0.0922(4) 0.1203(2) 0.08425(14) 0.0487(8) Uani 1 d .
O63 O 0.0953(3) 0.0710(2) 0.03525(10) 0.0667(7) Uani 1 d .
H63 H 0.1975 0.0626 0.0280 0.100 Uiso 1 calc R
C64 C -0.0661(4) 0.1346(2) 0.10472(14) 0.0523(9) Uani 1 d .
H64 H -0.1663 0.1114 0.0849 0.063 Uiso 1 calc R
C65 C -0.0827(4) 0.1828(2) 0.15422(13) 0.0446(8) Uani 1 d .
C66 C -0.2615(4) 0.1988(3) 0.17273(16) 0.0607(10) Uani 1 d .
H66A H -0.3203 0.2443 0.1481 0.073 Uiso 1 calc R
H66B H -0.3279 0.1420 0.1686 0.073 Uiso 1 calc R
C67 C -0.2619(5) 0.2308(3) 0.23219(17) 0.0643(10) Uani 1 d .
H67A H -0.2351 0.1797 0.2577 0.077 Uiso 1 calc R
H67B H -0.3775 0.2537 0.2391 0.077 Uiso 1 calc R
C68 C -0.1279(4) 0.3063(2) 0.24378(13) 0.0445(8) Uani 1 d .
H68 H -0.1474 0.3538 0.2146 0.053 Uiso 1 calc R
C69 C 0.0532(4) 0.2660(2) 0.23960(13) 0.0463(8) Uani 1 d .
H69 H 0.0687 0.2194 0.2695 0.056 Uiso 1 calc R
C70 C 0.0656(4) 0.2153(2) 0.18380(12) 0.0445(8) Uani 1 d .
C71 C 0.1963(4) 0.3369(3) 0.25208(14) 0.0591(9) Uani 1 d .
H71A H 0.1926 0.3813 0.2215 0.071 Uiso 1 calc R
H71B H 0.3095 0.3065 0.2536 0.071 Uiso 1 calc R
C72 C 0.1783(5) 0.3877(3) 0.30783(14) 0.0617(10) Uani 1 d .
H72A H 0.2022 0.3455 0.3392 0.074 Uiso 1 calc R
H72B H 0.2638 0.4371 0.3116 0.074 Uiso 1 calc R
C73 C -0.0014(4) 0.4265(2) 0.31002(12) 0.0469(8) Uani 1 d .
C74 C -0.1354(4) 0.3506(2) 0.30047(13) 0.0466(8) Uani 1 d .
H74 H -0.1054 0.3030 0.3289 0.056 Uiso 1 calc R
C75 C -0.3052(5) 0.3943(3) 0.31585(16) 0.0662(10) Uani 1 d .
H75A H -0.3824 0.3486 0.3306 0.079 Uiso 1 calc R
H75B H -0.3654 0.4236 0.2831 0.079 Uiso 1 calc R
C76 C -0.2494(5) 0.4653(3) 0.36114(16) 0.0714(11) Uani 1 d .
H76A H -0.2918 0.5259 0.3498 0.086 Uiso 1 calc R
H76B H -0.2965 0.4494 0.3967 0.086 Uiso 1 calc R
C77 C -0.0504(5) 0.4642(3) 0.36733(14) 0.0610(10) Uani 1 d .
O77 O 0.0213(4) 0.5543(2) 0.37964(11) 0.0875(9) Uani 1 d .
H77 H -0.0127 0.5728 0.4097 0.131 Uiso 1 calc R
C78 C -0.0316(5) 0.5033(3) 0.26716(14) 0.0625(10) Uani 1 d .
H78A H 0.0463 0.5535 0.2772 0.094 Uiso 1 calc R
H78B H -0.1508 0.5241 0.2669 0.094 Uiso 1 calc R
H78C H -0.0094 0.4809 0.2303 0.094 Uiso 1 calc R
C80 C 0.0127(6) 0.4061(4) 0.41399(17) 0.0880(15) Uani 1 d .
C81 C 0.0638(9) 0.3635(5) 0.4527(2) 0.141(3) Uani 1 d .
H81 H 0.1052 0.3290 0.4839 0.170 Uiso 1 calc R
O90 O 0.0717(4) 0.4032(2) 0.95072(13) 0.0865(9) Uani 1 d D
H90 H 0.0217 0.4516 0.9573 0.130 Uiso 1 calc R
C91 C 0.0118(8) 0.3332(4) 0.9853(2) 0.120(2) Uani 1 d D
H91A H 0.0928 0.2818 0.9852 0.144 Uiso 1 calc R
H91B H -0.1011 0.3118 0.9690 0.144 Uiso 1 calc R
C92 C -0.0058(10) 0.3597(4) 1.0417(3) 0.143(3) Uani 1 d D
H92A H 0.1073 0.3595 1.0623 0.214 Uiso 1 calc R
H92B H -0.0819 0.3172 1.0590 0.214 Uiso 1 calc R
H92C H -0.0549 0.4205 1.0424 0.214 Uiso 1 calc R
O93 O 0.7497(10) 0.1320(5) 0.5378(3) 0.121(3) Uani 0.727(7) d PD
H93 H 0.6999 0.1389 0.5670 0.182 Uiso 0.727(7) calc PR
C94 C 0.8139(11) 0.1903(8) 0.5291(5) 0.123(4) Uani 0.727(7) d PD
H94A H 0.8448 0.1853 0.4903 0.147 Uiso 0.727(7) calc PR
H94B H 0.9231 0.1898 0.5527 0.147 Uiso 0.727(7) calc PR
C95 C 0.738(2) 0.2795(10) 0.5349(9) 0.311(12) Uani 0.727(7) d PD
H95A H 0.8179 0.3256 0.5233 0.467 Uiso 0.727(7) calc PR
H95B H 0.7151 0.2895 0.5737 0.467 Uiso 0.727(7) calc PR
H95C H 0.6301 0.2833 0.5115 0.467 Uiso 0.727(7) calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 122.7(3) y
C3 C2 C1 119.2(3) y
C2 C3 C4 120.0(3) y
C2 C3 O3 122.1(3) y
C4 C3 O3 117.9(3) y
C3 C4 C5 121.1(3) y
C4 C5 C10 119.8(3) y
C4 C5 C6 118.4(3) y
C10 C5 C6 121.8(3) y
C5 C6 C7 112.9(3) y
C8 C7 C6 110.0(3) y
C7 C8 C14 114.3(3) y
C7 C8 C9 108.7(3) y
C14 C8 C9 108.2(3) y
C11 C9 C10 113.9(2) y
C11 C9 C8 111.9(3) y
C10 C9 C8 111.0(2) y
C5 C10 C1 117.2(2) y
C5 C10 C9 121.3(2) y
C1 C10 C9 121.4(3) y
C9 C11 C12 114.0(3) y
C13 C12 C11 110.7(3) y
C14 C13 C12 107.9(3) y
C14 C13 C18 113.1(3) y
C12 C13 C18 110.5(4) y
C14 C13 C17 100.0(4) y
C12 C13 C17 116.4(3) y
C18 C13 C17 108.6(4) y
C8 C14 C13 113.3(3) y
C8 C14 C15 118.8(3) y
C13 C14 C15 105.1(4) y
C14 C15 C16 103.3(4) y
C17 C16 C15 106.8(3) y
O17 C17 C20 108.6(5) y
O17 C17 C16 107.6(4) y
C20 C17 C16 111.8(6) y
O17 C17 C13 113.7(5) y
C20 C17 C13 111.3(4) y
C16 C17 C13 103.8(3) y
C21 C20 C17 178.8(11) y
C40 C31 C32 122.0(3) y
C33 C32 C31 119.4(3) y
C32 C33 C34 119.8(3) y
C32 C33 O33 118.3(4) y
C34 C33 O33 121.8(3) y
C33 C34 C35 121.4(3) y
C34 C35 C40 119.4(3) y
C34 C35 C36 117.9(3) y
C40 C35 C36 122.7(3) y
C35 C36 C37 113.4(3) y
C38 C37 C36 109.0(3) y
C37 C38 C44 113.0(3) y
C37 C38 C39 108.3(3) y
C44 C38 C39 110.0(2) y
C40 C39 C38 110.7(2) y
C40 C39 C41 113.8(2) y
C38 C39 C41 112.1(2) y
C31 C40 C35 117.9(3) y
C31 C40 C39 121.9(3) y
C35 C40 C39 120.2(3) y
C42 C41 C39 113.0(2) y
C43 C42 C41 111.3(2) y
C42 C43 C48 110.8(3) y
C42 C43 C44 108.0(2) y
C48 C43 C44 112.6(3) y
C42 C43 C47 117.1(2) y
C48 C43 C47 108.4(3) y
C44 C43 C47 99.6(2) y
C38 C44 C45 118.9(3) y
C38 C44 C43 112.0(2) y
C45 C44 C43 104.4(3) y
C44 C45 C46 104.6(3) y
C45 C46 C47 106.5(3) y
O47 C47 C50 108.3(3) y
O47 C47 C46 112.0(3) y
C50 C47 C46 111.0(3) y
O47 C47 C43 110.8(3) y
C50 C47 C43 111.6(3) y
C46 C47 C43 103.2(2) y
C51 C50 C47 178.5(4) y
C62 C61 C70 121.6(3) y
C63 C62 C61 119.8(3) y
C64 C63 C62 119.4(3) y
C64 C63 O63 117.3(3) y
C62 C63 O63 123.2(3) y
C63 C64 C65 121.6(3) y
C70 C65 C64 119.0(3) y
C70 C65 C66 122.6(3) y
C64 C65 C66 118.4(3) y
C67 C66 C65 113.4(3) y
C66 C67 C68 110.5(3) y
C74 C68 C67 113.8(3) y
C74 C68 C69 108.8(3) y
C67 C68 C69 108.5(3) y
C68 C69 C71 112.0(3) y
C68 C69 C70 111.2(3) y
C71 C69 C70 114.0(2) y
C65 C70 C61 118.5(3) y
C65 C70 C69 120.5(3) y
C61 C70 C69 121.0(3) y
C69 C71 C72 112.7(3) y
C73 C72 C71 110.9(3) y
C72 C73 C74 109.6(3) y
C72 C73 C78 110.5(3) y
C74 C73 C78 111.7(3) y
C72 C73 C77 116.9(3) y
C74 C73 C77 100.6(3) y
C78 C73 C77 107.2(3) y
C68 C74 C73 112.2(2) y
C68 C74 C75 119.2(3) y
C73 C74 C75 104.0(3) y
C74 C75 C76 104.7(3) y
C77 C76 C75 106.6(3) y
O77 C77 C80 106.0(3) y
O77 C77 C76 111.9(3) y
C80 C77 C76 110.8(4) y
O77 C77 C73 112.9(3) y
C80 C77 C73 112.2(3) y
C76 C77 C73 103.2(3) y
C81 C80 C77 176.8(6) y
O90 C91 C92 114.5(5) y
O93 C94 C95 122.3(12) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.367(4) y
C1 C10 1.395(4) y
C2 C3 1.367(4) y
C3 C4 1.374(4) y
C3 O3 1.386(3) y
C4 C5 1.386(4) y
C5 C10 1.395(4) y
C5 C6 1.516(4) y
C6 C7 1.523(5) y
C7 C8 1.510(5) y
C8 C14 1.518(4) y
C8 C9 1.534(4) y
C9 C11 1.512(5) y
C9 C10 1.518(4) y
C11 C12 1.528(4) y
C12 C13 1.525(5) y
C13 C14 1.523(6) y
C13 C18 1.536(7) y
C13 C17 1.550(5) y
C14 C15 1.541(5) y
C15 C16 1.554(7) y
C16 C17 1.535(7) y
C17 O17 1.433(8) y
C17 C20 1.448(9) y
C20 C21 1.187(10) y
C31 C40 1.387(4) y
C31 C32 1.387(4) y
C32 C33 1.370(5) y
C33 C34 1.372(5) y
C33 O33 1.373(4) y
C34 C35 1.389(4) y
C35 C40 1.401(4) y
C35 C36 1.494(4) y
C36 C37 1.521(4) y
C37 C38 1.520(4) y
C38 C44 1.522(4) y
C38 C39 1.529(4) y
C39 C40 1.520(4) y
C39 C41 1.546(4) y
C41 C42 1.537(4) y
C42 C43 1.525(4) y
C43 C48 1.529(5) y
C43 C44 1.543(4) y
C43 C47 1.555(4) y
C44 C45 1.523(5) y
C45 C46 1.540(4) y
C46 C47 1.549(5) y
C47 O47 1.434(4) y
C47 C50 1.460(6) y
C50 C51 1.172(6) y
C61 C62 1.373(5) y
C61 C70 1.392(4) y
C62 C63 1.371(5) y
C63 C64 1.368(5) y
C63 O63 1.380(4) y
C64 C65 1.394(4) y
C65 C70 1.385(4) y
C65 C66 1.501(4) y
C66 C67 1.500(5) y
C67 C68 1.527(5) y
C68 C74 1.510(4) y
C68 C69 1.529(4) y
C69 C71 1.532(5) y
C69 C70 1.538(4) y
C71 C72 1.544(5) y
C72 C73 1.505(5) y
C73 C74 1.527(5) y
C73 C78 1.531(5) y
C73 C77 1.553(4) y
C74 C75 1.530(5) y
C75 C76 1.542(5) y
C76 C77 1.533(5) y
C77 O77 1.455(5) y
C77 C80 1.460(6) y
C80 C81 1.162(6) y
O90 C91 1.419(5) y
C91 C92 1.422(7) y
O93 C94 1.018(9) y
C94 C95 1.446(14) y
