#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:38:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179670 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/23/4512335.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_4512335
loop_
_publ_author_name
'Yang, Jie'
'Wang, Xiaoqing'
'Wang, Rongming'
'Zhang, Liangliang'
'Liu, Fuling'
'Dai, Fangna'
'Sun, Daofeng'
_publ_section_title
;
 Syntheses, Crystal Structures, and Properties of Two 2-Fold
 Interpenetrating Metal--Organic Frameworks Based on a Trigonal Rigid
 Ligand
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6521
_journal_paper_doi               10.1021/cg501425x
_journal_volume                  14
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C81 H64 Cd3 N3 O15, C78 H58 Cd3 N2 O15'
_chemical_formula_sum            'C159 H122 Cd6 N5 O30'
_chemical_formula_weight         3257.02
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-28
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.439(10)
_cell_length_b                   13.969(4)
_cell_length_c                   33.470(8)
_cell_measurement_reflns_used    5509
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      17.71
_cell_measurement_theta_min      2.34
_cell_volume                     19842(9)
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_unetI/netI     0.1758
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            92436
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.14
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9221
_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6556
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         4.321
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1822
_refine_ls_number_reflns         33438
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0862P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                17899
_reflns_number_total             33438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501425x_si_003.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 4512334--4512335.cif.'
_cod_database_code               4512335
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Others
 Fixed U11: Cd3(0.035) Cd5(0.033) Cd2(0.036) Cd6(0.036) Cd4(0.039) Cd1(0.04)
 O8(0.036) O12(0.059) O29(0.051) O21(0.055) O10(0.049) O9(0.043) O23(0.056)
 O11(0.059) C48(0.038) O20(0.046) O13(0.054) C82(0.055) C3(0.035) C95(0.028)
 C71(0.037) O7(0.058) O6(0.046) C151(0.04) C108(0.043) C92(0.032) C93(0.032)
 C49(0.028) C67(0.026) C104(0.042) C2(0.038) C127(0.031) C47(0.028) C52(0.039)
 C150(0.033) C131(0.034) C62(0.038) C7(0.037) C40(0.04) C5(0.035) C6(0.033)
 C116(0.057) C132(0.036) C36(0.038) C98(0.041) C45(0.031) C129(0.028)
 C133(0.043) C27(0.044) C102(0.047) C57(0.046) C90(0.037) C94(0.04) C44(0.042)
 C51(0.05) C115(0.067) C15(0.041) C68(0.043) C136(0.028) C63(0.035) C89(0.032)
 C138(0.043) C128(0.037) C107(0.039) C152(0.037) C103(0.038) C4(0.034)
 C126(0.04) C134(0.042) C135(0.047) C91(0.042) C64(0.041) C65(0.051)
 C124(0.039) C54(0.046) C130(0.038) C17(0.034) C147(0.029) C100(0.04)
 C46(0.047) C96(0.039) C24(0.049) C117(0.04) C114(0.043) C58(0.043) C97(0.039)
 C109(0.045) C42(0.048) C30(0.083) C22(0.04) C53(0.041) C119(0.048) C149(0.043)
 C20(0.036) C137(0.043) C12(0.077) C148(0.037) C25(0.059) C10(0.059)
 C145(0.039) C13(0.054) C121(0.049) C118(0.044) C59(0.054) C122(0.036)
 C111(0.04) C16(0.056) C105(0.05) C11(0.096) C69(0.041) C84(0.05) C50(0.024)
 C125(0.036) C66(0.052) C41(0.056) C8(0.037) C29(0.049) C56(0.068) C38(0.056)
 C99(0.039) C1(0.054) C113(0.038) C19(0.038) C85(0.048) C61(0.052) C14(0.043)
 C26(0.04) C101(0.031) C146(0.039) C21(0.053) C31(0.061) C83(0.038) C28(0.06)
 C23(0.034) C86(0.043) C39(0.067) C43(0.049) C55(0.059) C9(0.056) C123(0.048)
 C106(0.052) C18(0.046) C37(0.035) C120(0.064) C139(0.06) C87(0.072) C88(0.062)
 C143(0.065) O19(0.045) O22(0.049) O18(0.051) O28(0.065) C141(0.046) C112(0.06)
 C32(0.062) C142(0.069) C140(0.061) O26(0.068) C72(0.042) C60(0.049)
 C110(0.042) C144(0.069) C70(0.06) C33(0.072) O24(0.043) O16(0.046) O17(0.067)
 O27(0.073) C153(0.03) O3(0.048) O1(0.053) O4(0.055) O25(0.041) O5(0.053)
 O2(0.078) O1W(0.077) O15(0.103) C35(0.089) C34(0.063) N4(0.059) N1(0.06)
 N3(0.062) C77(0.042) C156(0.05) C154(0.072) C76(0.085) C78(0.083) C79(0.074)
 C81(0.139) C80(0.15) N5(0.062) C159(0.032) N2(0.095) C160(0.086) C158(0.082)
 C74(0.111) C73(0.116) C75(0.204) O14(0.098) C155(0.065)
 Fixed U12: Cd3(0) Cd5(0) Cd2(0) Cd6(0) Cd4(0) Cd1(0) O8(0) O12(0) O29(0)
 O21(0) O10(0) O9(0) O23(0) O11(0) C48(0) O20(0) O13(0) C82(0) C3(0) C95(0)
 C71(0) O7(0) O6(0) C151(0) C108(0) C92(0) C93(0) C49(0) C67(0) C104(0) C2(0)
 C127(0) C47(0) C52(0) C150(0) C131(0) C62(0) C7(0) C40(0) C5(0) C6(0) C116(0)
 C132(0) C36(0) C98(0) C45(0) C129(0) C133(0) C27(0) C102(0) C57(0) C90(0)
 C94(0) C44(0) C51(0) C115(0) C15(0) C68(0) C136(0) C63(0) C89(0) C138(0)
 C128(0) C107(0) C152(0) C103(0) C4(0) C126(0) C134(0) C135(0) C91(0) C64(0)
 C65(0) C124(0) C54(0) C130(0) C17(0) C147(0) C100(0) C46(0) C96(0) C24(0)
 C117(0) C114(0) C58(0) C97(0) C109(0) C42(0) C30(0) C22(0) C53(0) C119(0)
 C149(0) C20(0) C137(0) C12(0) C148(0) C25(0) C10(0) C145(0) C13(0) C121(0)
 C118(0) C59(0) C122(0) C111(0) C16(0) C105(0) C11(0) C69(0) C84(0) C50(0)
 C125(0) C66(0) C41(0) C8(0) C29(0) C56(0) C38(0) C99(0) C1(0) C113(0) C19(0)
 C85(0) C61(0) C14(0) C26(0) C101(0) C146(0) C21(0) C31(0) C83(0) C28(0) C23(0)
 C86(0) C39(0) C43(0) C55(0) C9(0) C123(0) C106(0) C18(0) C37(0) C120(0)
 C139(0) C87(0) C88(0) C143(0) O19(0) O22(0) O18(0) O28(0) C141(0) C112(0)
 C32(0) C142(0) C140(0) O26(0) C72(0) C60(0) C110(0) C144(0) C70(0) C33(0)
 O24(0) O16(0) O17(0) O27(0) C153(0) O3(0) O1(0) O4(0) O25(0) O5(0) O2(0)
 O1W(0) O15(0) C35(0) C34(0) N4(0) N1(0) N3(0) C77(0) C156(0) C154(0) C76(0)
 C78(0) C79(0) C81(0) C80(0) N5(0) C159(0) N2(0) C160(0) C158(0) C74(0) C73(0)
 C75(0) O14(0) C155(0)
 Fixed U13: Cd3(0) Cd5(0) Cd2(0) Cd6(0) Cd4(0) Cd1(0) O8(0) O12(0) O29(0)
 O21(0) O10(0) O9(0) O23(0) O11(0) C48(0) O20(0) O13(0) C82(0) C3(0) C95(0)
 C71(0) O7(0) O6(0) C151(0) C108(0) C92(0) C93(0) C49(0) C67(0) C104(0) C2(0)
 C127(0) C47(0) C52(0) C150(0) C131(0) C62(0) C7(0) C40(0) C5(0) C6(0) C116(0)
 C132(0) C36(0) C98(0) C45(0) C129(0) C133(0) C27(0) C102(0) C57(0) C90(0)
 C94(0) C44(0) C51(0) C115(0) C15(0) C68(0) C136(0) C63(0) C89(0) C138(0)
 C128(0) C107(0) C152(0) C103(0) C4(0) C126(0) C134(0) C135(0) C91(0) C64(0)
 C65(0) C124(0) C54(0) C130(0) C17(0) C147(0) C100(0) C46(0) C96(0) C24(0)
 C117(0) C114(0) C58(0) C97(0) C109(0) C42(0) C30(0) C22(0) C53(0) C119(0)
 C149(0) C20(0) C137(0) C12(0) C148(0) C25(0) C10(0) C145(0) C13(0) C121(0)
 C118(0) C59(0) C122(0) C111(0) C16(0) C105(0) C11(0) C69(0) C84(0) C50(0)
 C125(0) C66(0) C41(0) C8(0) C29(0) C56(0) C38(0) C99(0) C1(0) C113(0) C19(0)
 C85(0) C61(0) C14(0) C26(0) C101(0) C146(0) C21(0) C31(0) C83(0) C28(0) C23(0)
 C86(0) C39(0) C43(0) C55(0) C9(0) C123(0) C106(0) C18(0) C37(0) C120(0)
 C139(0) C87(0) C88(0) C143(0) O19(0) O22(0) O18(0) O28(0) C141(0) C112(0)
 C32(0) C142(0) C140(0) O26(0) C72(0) C60(0) C110(0) C144(0) C70(0) C33(0)
 O24(0) O16(0) O17(0) O27(0) C153(0) O3(0) O1(0) O4(0) O25(0) O5(0) O2(0)
 O1W(0) O15(0) C35(0) C34(0) N4(0) N1(0) N3(0) C77(0) C156(0) C154(0) C76(0)
 C78(0) C79(0) C81(0) C80(0) N5(0) C159(0) N2(0) C160(0) C158(0) C74(0) C73(0)
 C75(0) O14(0) C155(0)
 Fixed U22: Cd3(0.035) Cd5(0.033) Cd2(0.036) Cd6(0.036) Cd4(0.039) Cd1(0.04)
 O8(0.036) O12(0.059) O29(0.051) O21(0.055) O10(0.049) O9(0.043) O23(0.056)
 O11(0.059) C48(0.038) O20(0.046) O13(0.054) C82(0.055) C3(0.035) C95(0.028)
 C71(0.037) O7(0.058) O6(0.046) C151(0.04) C108(0.043) C92(0.032) C93(0.032)
 C49(0.028) C67(0.026) C104(0.042) C2(0.038) C127(0.031) C47(0.028) C52(0.039)
 C150(0.033) C131(0.034) C62(0.038) C7(0.037) C40(0.04) C5(0.035) C6(0.033)
 C116(0.057) C132(0.036) C36(0.038) C98(0.041) C45(0.031) C129(0.028)
 C133(0.043) C27(0.044) C102(0.047) C57(0.046) C90(0.037) C94(0.04) C44(0.042)
 C51(0.05) C115(0.067) C15(0.041) C68(0.043) C136(0.028) C63(0.035) C89(0.032)
 C138(0.043) C128(0.037) C107(0.039) C152(0.037) C103(0.038) C4(0.034)
 C126(0.04) C134(0.042) C135(0.047) C91(0.042) C64(0.041) C65(0.051)
 C124(0.039) C54(0.046) C130(0.038) C17(0.034) C147(0.029) C100(0.04)
 C46(0.047) C96(0.039) C24(0.049) C117(0.04) C114(0.043) C58(0.043) C97(0.039)
 C109(0.045) C42(0.048) C30(0.083) C22(0.04) C53(0.041) C119(0.048) C149(0.043)
 C20(0.036) C137(0.043) C12(0.077) C148(0.037) C25(0.059) C10(0.059)
 C145(0.039) C13(0.054) C121(0.049) C118(0.044) C59(0.054) C122(0.036)
 C111(0.04) C16(0.056) C105(0.05) C11(0.096) C69(0.041) C84(0.05) C50(0.024)
 C125(0.036) C66(0.052) C41(0.056) C8(0.037) C29(0.049) C56(0.068) C38(0.056)
 C99(0.039) C1(0.054) C113(0.038) C19(0.038) C85(0.048) C61(0.052) C14(0.043)
 C26(0.04) C101(0.031) C146(0.039) C21(0.053) C31(0.061) C83(0.038) C28(0.06)
 C23(0.034) C86(0.043) C39(0.067) C43(0.049) C55(0.059) C9(0.056) C123(0.048)
 C106(0.052) C18(0.046) C37(0.035) C120(0.064) C139(0.06) C87(0.072) C88(0.062)
 C143(0.065) O19(0.045) O22(0.049) O18(0.051) O28(0.065) C141(0.046) C112(0.06)
 C32(0.062) C142(0.069) C140(0.061) O26(0.068) C72(0.042) C60(0.049)
 C110(0.042) C144(0.069) C70(0.06) C33(0.072) O24(0.043) O16(0.046) O17(0.067)
 O27(0.073) C153(0.03) O3(0.048) O1(0.053) O4(0.055) O25(0.041) O5(0.053)
 O2(0.078) O1W(0.077) O15(0.103) C35(0.089) C34(0.063) N4(0.059) N1(0.06)
 N3(0.062) C77(0.042) C156(0.05) C154(0.072) C76(0.085) C78(0.083) C79(0.074)
 C81(0.139) C80(0.15) N5(0.062) C159(0.032) N2(0.095) C160(0.086) C158(0.082)
 C74(0.111) C73(0.116) C75(0.204) O14(0.098) C155(0.065)
 Fixed U23: Cd3(0) Cd5(0) Cd2(0) Cd6(0) Cd4(0) Cd1(0) O8(0) O12(0) O29(0)
 O21(0) O10(0) O9(0) O23(0) O11(0) C48(0) O20(0) O13(0) C82(0) C3(0) C95(0)
 C71(0) O7(0) O6(0) C151(0) C108(0) C92(0) C93(0) C49(0) C67(0) C104(0) C2(0)
 C127(0) C47(0) C52(0) C150(0) C131(0) C62(0) C7(0) C40(0) C5(0) C6(0) C116(0)
 C132(0) C36(0) C98(0) C45(0) C129(0) C133(0) C27(0) C102(0) C57(0) C90(0)
 C94(0) C44(0) C51(0) C115(0) C15(0) C68(0) C136(0) C63(0) C89(0) C138(0)
 C128(0) C107(0) C152(0) C103(0) C4(0) C126(0) C134(0) C135(0) C91(0) C64(0)
 C65(0) C124(0) C54(0) C130(0) C17(0) C147(0) C100(0) C46(0) C96(0) C24(0)
 C117(0) C114(0) C58(0) C97(0) C109(0) C42(0) C30(0) C22(0) C53(0) C119(0)
 C149(0) C20(0) C137(0) C12(0) C148(0) C25(0) C10(0) C145(0) C13(0) C121(0)
 C118(0) C59(0) C122(0) C111(0) C16(0) C105(0) C11(0) C69(0) C84(0) C50(0)
 C125(0) C66(0) C41(0) C8(0) C29(0) C56(0) C38(0) C99(0) C1(0) C113(0) C19(0)
 C85(0) C61(0) C14(0) C26(0) C101(0) C146(0) C21(0) C31(0) C83(0) C28(0) C23(0)
 C86(0) C39(0) C43(0) C55(0) C9(0) C123(0) C106(0) C18(0) C37(0) C120(0)
 C139(0) C87(0) C88(0) C143(0) O19(0) O22(0) O18(0) O28(0) C141(0) C112(0)
 C32(0) C142(0) C140(0) O26(0) C72(0) C60(0) C110(0) C144(0) C70(0) C33(0)
 O24(0) O16(0) O17(0) O27(0) C153(0) O3(0) O1(0) O4(0) O25(0) O5(0) O2(0)
 O1W(0) O15(0) C35(0) C34(0) N4(0) N1(0) N3(0) C77(0) C156(0) C154(0) C76(0)
 C78(0) C79(0) C81(0) C80(0) N5(0) C159(0) N2(0) C160(0) C158(0) C74(0) C73(0)
 C75(0) O14(0) C155(0)
 Fixed U33: Cd3(0.035) Cd5(0.033) Cd2(0.036) Cd6(0.036) Cd4(0.039) Cd1(0.04)
 O8(0.036) O12(0.059) O29(0.051) O21(0.055) O10(0.049) O9(0.043) O23(0.056)
 O11(0.059) C48(0.038) O20(0.046) O13(0.054) C82(0.055) C3(0.035) C95(0.028)
 C71(0.037) O7(0.058) O6(0.046) C151(0.04) C108(0.043) C92(0.032) C93(0.032)
 C49(0.028) C67(0.026) C104(0.042) C2(0.038) C127(0.031) C47(0.028) C52(0.039)
 C150(0.033) C131(0.034) C62(0.038) C7(0.037) C40(0.04) C5(0.035) C6(0.033)
 C116(0.057) C132(0.036) C36(0.038) C98(0.041) C45(0.031) C129(0.028)
 C133(0.043) C27(0.044) C102(0.047) C57(0.046) C90(0.037) C94(0.04) C44(0.042)
 C51(0.05) C115(0.067) C15(0.041) C68(0.043) C136(0.028) C63(0.035) C89(0.032)
 C138(0.043) C128(0.037) C107(0.039) C152(0.037) C103(0.038) C4(0.034)
 C126(0.04) C134(0.042) C135(0.047) C91(0.042) C64(0.041) C65(0.051)
 C124(0.039) C54(0.046) C130(0.038) C17(0.034) C147(0.029) C100(0.04)
 C46(0.047) C96(0.039) C24(0.049) C117(0.04) C114(0.043) C58(0.043) C97(0.039)
 C109(0.045) C42(0.048) C30(0.083) C22(0.04) C53(0.041) C119(0.048) C149(0.043)
 C20(0.036) C137(0.043) C12(0.077) C148(0.037) C25(0.059) C10(0.059)
 C145(0.039) C13(0.054) C121(0.049) C118(0.044) C59(0.054) C122(0.036)
 C111(0.04) C16(0.056) C105(0.05) C11(0.096) C69(0.041) C84(0.05) C50(0.024)
 C125(0.036) C66(0.052) C41(0.056) C8(0.037) C29(0.049) C56(0.068) C38(0.056)
 C99(0.039) C1(0.054) C113(0.038) C19(0.038) C85(0.048) C61(0.052) C14(0.043)
 C26(0.04) C101(0.031) C146(0.039) C21(0.053) C31(0.061) C83(0.038) C28(0.06)
 C23(0.034) C86(0.043) C39(0.067) C43(0.049) C55(0.059) C9(0.056) C123(0.048)
 C106(0.052) C18(0.046) C37(0.035) C120(0.064) C139(0.06) C87(0.072) C88(0.062)
 C143(0.065) O19(0.045) O22(0.049) O18(0.051) O28(0.065) C141(0.046) C112(0.06)
 C32(0.062) C142(0.069) C140(0.061) O26(0.068) C72(0.042) C60(0.049)
 C110(0.042) C144(0.069) C70(0.06) C33(0.072) O24(0.043) O16(0.046) O17(0.067)
 O27(0.073) C153(0.03) O3(0.048) O1(0.053) O4(0.055) O25(0.041) O5(0.053)
 O2(0.078) O1W(0.077) O15(0.103) C35(0.089) C34(0.063) N4(0.059) N1(0.06)
 N3(0.062) C77(0.042) C156(0.05) C154(0.072) C76(0.085) C78(0.083) C79(0.074)
 C81(0.139) C80(0.15) N5(0.062) C159(0.032) N2(0.095) C160(0.086) C158(0.082)
 C74(0.111) C73(0.116) C75(0.204) O14(0.098) C155(0.065)
 Fixed Uiso: Cd3(0.035) Cd5(0.033) Cd2(0.036) Cd6(0.036) Cd4(0.039) Cd1(0.04)
 O8(0.036) O12(0.059) O29(0.051) O21(0.055) O10(0.049) O9(0.043) O23(0.056)
 O11(0.059) C48(0.038) O20(0.046) O13(0.054) C82(0.055) C3(0.035) C95(0.028)
 C71(0.037) O7(0.058) O6(0.046) C151(0.04) H151(0.048) C108(0.043) C92(0.032)
 C93(0.032) C49(0.028) C67(0.026) C104(0.042) C2(0.038) C127(0.031) C47(0.028)
 C52(0.039) C150(0.033) C131(0.034) C62(0.038) C7(0.037) C40(0.04) C5(0.035)
 C6(0.033) C116(0.057) H116(0.068) C132(0.036) C36(0.038) C98(0.041)
 H98A(0.061) H98B(0.061) H98C(0.061) C45(0.031) C129(0.028) C133(0.043)
 H13A(0.064) H13B(0.064) H13C(0.064) C27(0.044) C102(0.047) H102(0.056)
 C57(0.046) C90(0.037) C94(0.04) C44(0.042) C51(0.05) H51A(0.075) H51B(0.075)
 H51C(0.075) C115(0.067) H115(0.08) C15(0.041) H15(0.049) C68(0.043) H68(0.052)
 C136(0.028) C63(0.035) C89(0.032) C138(0.043) C128(0.037) C107(0.039)
 C152(0.037) H152(0.044) C103(0.038) H103(0.045) C4(0.034) C126(0.04)
 C134(0.042) H13D(0.063) H13E(0.063) H13F(0.063) C135(0.047) H13G(0.07)
 H13H(0.07) H13I(0.07) C91(0.042) C64(0.041) C65(0.051) H65(0.061) C124(0.039)
 H124(0.046) C54(0.046) C130(0.038) C17(0.034) H17A(0.051) H17B(0.051)
 H17C(0.051) C147(0.029) C100(0.04) C46(0.047) C96(0.039) C24(0.049) H24(0.059)
 C117(0.04) C114(0.043) C58(0.043) H58(0.051) C97(0.039) H97A(0.059)
 H97B(0.059) H97C(0.059) C109(0.045) C42(0.048) H42(0.057) C30(0.083)
 H30(0.099) C22(0.04) H22(0.048) C53(0.041) C119(0.048) C149(0.043) H149(0.052)
 C20(0.036) C137(0.043) C12(0.077) H12(0.092) C148(0.037) H148(0.044)
 C25(0.059) H25(0.07) C10(0.059) C145(0.039) C13(0.054) C121(0.049) H121(0.059)
 C118(0.044) C59(0.054) H59(0.065) C122(0.036) C111(0.04) C16(0.056) C105(0.05)
 H105(0.06) C11(0.096) H11A(0.116) H11B(0.116) C69(0.041) H69(0.05) C84(0.05)
 H84(0.06) C50(0.024) C125(0.036) C66(0.052) H66(0.063) C41(0.056) H41(0.067)
 C8(0.037) C29(0.049) C56(0.068) H56(0.082) C38(0.056) H38(0.067) C99(0.039)
 H99A(0.058) H99B(0.058) H99C(0.058) C1(0.054) H1A(0.081) H1B(0.081) H1C(0.081)
 C113(0.038) H113(0.046) C19(0.038) C85(0.048) H85(0.058) C61(0.052)
 H61A(0.077) H61B(0.077) H61C(0.077) C14(0.043) H14(0.052) C26(0.04)
 H26A(0.061) H26B(0.061) H26C(0.061) C101(0.031) C146(0.039) C21(0.053)
 H21(0.064) C31(0.061) H31(0.073) C83(0.038) C28(0.06) C23(0.034) C86(0.043)
 C39(0.067) H39(0.081) C43(0.049) C55(0.059) H55(0.071) C9(0.056) C123(0.048)
 H123(0.058) C106(0.052) H106(0.062) C18(0.046) C37(0.035) C120(0.064)
 H120(0.077) C139(0.06) H139(0.072) C87(0.072) H87(0.087) C88(0.062) H88(0.074)
 C143(0.065) H143(0.079) O19(0.045) O22(0.049) O18(0.051) O28(0.065)
 C141(0.046) C112(0.06) H112(0.072) C32(0.062) C142(0.069) H142(0.083)
 C140(0.061) H140(0.073) O26(0.068) C72(0.042) C60(0.049) C110(0.042)
 C144(0.069) C70(0.06) H70A(0.09) H70B(0.09) H70C(0.09) C33(0.072) H33(0.086)
 O24(0.043) O16(0.046) O17(0.067) O27(0.073) C153(0.03) O3(0.048) O1(0.053)
 O4(0.055) O25(0.041) O5(0.053) O2(0.078) O1W(0.077) H1WA(0.093) H1WB(0.093)
 O15(0.103) C35(0.089) C34(0.063) H34(0.076) N4(0.059) N1(0.06) N3(0.062)
 C77(0.042) H77(0.051) C156(0.05) H156(0.059) C154(0.072) H15A(0.109)
 H15B(0.109) H15C(0.109) C76(0.085) H76A(0.128) H76B(0.128) H76C(0.128)
 C78(0.083) H78A(0.125) H78B(0.125) H78C(0.125) C79(0.074) H79(0.088)
 C81(0.139) H81A(0.208) H81B(0.208) H81C(0.208) C80(0.15) H80A(0.225)
 H80B(0.225) H80C(0.225) N5(0.062) C159(0.032) H159(0.038) N2(0.095)
 C160(0.086) H16A(0.129) H16B(0.129) H16C(0.129) C158(0.082) H15D(0.123)
 H15E(0.123) H15F(0.123) C74(0.111) H74A(0.166) H74B(0.166) H74C(0.166)
 C73(0.116) H73(0.139) C75(0.204) H75A(0.307) H75B(0.307) H75C(0.307)
 O14(0.098) C155(0.065) H15G(0.097) H15H(0.097) H15I(0.097)
 Fixed X: H151(0.748) H116(0.9188) H98A(0.6502) H98B(0.6586) H98C(0.6487)
 H13A(0.9564) H13B(0.9584) H13C(0.9378) H102(0.6607) H51A(0.957) H51B(0.9651)
 H51C(0.9431) H115(0.8996) H15(0.9737) H68(0.7217) H152(0.7962) H103(0.7046)
 H13D(0.823) H13E(0.813) H13F(0.8265) H13G(0.9139) H13H(0.8807) H13I(0.9107)
 H65(0.7959) H124(0.8638) H17A(1.0576) H17B(1.0794) H17C(1.0933) H24(1.2656)
 H58(1.0795) H97A(0.5368) H97B(0.5175) H97C(0.5128) H42(0.8339) H30(1.1533)
 H22(1.2099) H149(0.723) H12(0.9058) H148(0.7676) H25(1.2213) H121(0.8647)
 H59(1.0347) H105(0.7505) H11A(0.9568) H11B(0.9432) H69(0.7702) H84(0.4228)
 H66(0.749) H41(0.8467) H56(1.0472) H38(0.8817) H99A(0.5751) H99B(0.5416)
 H99C(0.5703) H1A(1.0508) H1B(1.0286) H1C(1.0302) H113(0.8306) H85(0.4709)
 H61A(0.9114) H61B(0.8806) H61C(0.9136) H14(0.9244) H26A(1.1667) H26B(1.1613)
 H26C(1.1715) H21(1.1667) H31(1.1693) H39(0.8915) H55(0.9977) H123(0.8682)
 H106(0.7079) H120(0.8558) H139(1.0315) H87(0.4403) H88(0.3905) H143(0.9869)
 H112(0.8484) H142(1.033) H140(1.0776) H70A(0.8275) H70B(0.8168) H70C(0.8301)
 H33(1.0999) H1WA(0.8565) H1WB(0.8379) H34(1.0901) H77(0.7785) H156(0.8472)
 H15A(0.8891) H15B(0.862) H15C(0.8539) H76A(0.728) H76B(0.7327) H76C(0.7011)
 H78A(0.7131) H78B(0.7236) H78C(0.6956) H79(0.7801) H81A(0.7385) H81B(0.7371)
 H81C(0.7547) H80A(0.8277) H80B(0.8052) H80C(0.8041) H159(0.7956) H16A(0.7347)
 H16B(0.7237) H16C(0.7583) H15D(0.7174) H15E(0.7088) H15F(0.733) H74A(0.9025)
 H74B(0.8833) H74C(0.9) H73(0.8227) H75A(0.8758) H75B(0.8394) H75C(0.8631)
 H15G(0.8718) H15H(0.9041) H15I(0.883)
 Fixed Y: H151(1.0788) H116(0.68) H98A(0.203) H98B(0.1595) H98C(0.092)
 H13A(1.1841) H13B(1.0758) H13C(1.107) H102(0.3013) H51A(0.384) H51B(0.4856)
 H51C(0.4758) H115(0.6615) H15(0.9434) H68(0.263) H152(1.0814) H103(0.3791)
 H13D(1.0752) H13E(1.1674) H13F(1.1762) H13G(1.2448) H13H(1.2) H13I(1.1343)
 H65(0.4628) H124(0.8203) H17A(1.0938) H17B(1.1844) H17C(1.0837) H24(1.1364)
 H58(0.4704) H97A(0.1552) H97B(0.0889) H97C(0.2002) H42(0.5052) H30(0.9132)
 H22(1.3378) H149(1.3153) H12(1.1983) H148(1.3152) H25(1.0577) H121(1.1498)
 H59(0.5029) H105(0.2811) H11A(1.2237) H11B(1.1672) H69(0.282) H84(-0.0913)
 H66(0.4463) H41(0.4288) H56(0.2174) H38(0.7429) H99A(0.257) H99B(0.212)
 H99C(0.1465) H1A(1.0606) H1B(1.1193) H1C(1.0076) H113(0.4891) H85(-0.0309)
 H61A(0.3313) H61B(0.3906) H61C(0.4416) H14(0.926) H26A(1.1248) H26B(1.0161)
 H26C(1.0478) H21(1.2701) H31(0.9046) H39(0.667) H55(0.2592) H123(0.8965)
 H106(0.2046) H120(1.0755) H139(1.0862) H87(0.2372) H88(0.1692) H143(1.2409)
 H112(0.532) H142(1.2804) H140(1.1118) H70A(0.5221) H70B(0.4259) H70C(0.4257)
 H33(1.0839) H1WA(1.0155) H1WB(1.0549) H34(1.1115) H77(0.5326) H156(0.7422)
 H15A(0.8644) H15B(0.8093) H15C(0.8934) H76A(0.5393) H76B(0.4482) H76C(0.5064)
 H78A(0.6383) H78B(0.7107) H78C(0.6399) H79(0.5205) H81A(0.4926) H81B(0.4764)
 H81C(0.4025) H80A(0.5488) H80B(0.6312) H80C(0.5312) H159(1.0566) H16A(1.1758)
 H16B(1.093) H16C(1.1315) H15D(0.9433) H15E(1.0457) H15F(0.9821) H74A(0.4254)
 H74B(0.3833) H74C(0.3143) H73(0.3905) H75A(0.2561) H75B(0.2755) H75C(0.3454)
 H15G(0.6348) H15H(0.6836) H15I(0.6416)
 Fixed Z: H151(0.2229) H116(0.5388) H98A(0.8999) H98B(0.858) H98C(0.8933)
 H13A(0.4414) H13B(0.4294) H13C(0.466) H102(0.7133) H51A(0.2806) H51B(0.2976)
 H51C(0.2602) H115(0.6024) H15(-0.0768) H68(0.418) H152(0.254) H103(0.6874)
 H13D(0.4244) H13E(0.4009) H13F(0.4443) H13G(0.2964) H13H(0.2876) H13I(0.2895)
 H65(0.475) H124(0.5755) H17A(-0.0521) H17B(-0.0514) H17C(-0.0407) H24(-0.023)
 H58(0.4255) H97A(0.9411) H97B(0.9124) H97C(0.9108) H42(0.1007) H30(-0.29)
 H22(0.0151) H149(0.2798) H12(-0.0757) H148(0.3158) H25(-0.0516) H121(0.5737)
 H59(0.389) H105(0.7859) H11A(-0.0882) H11B(-0.1249) H69(0.3897) H84(0.7814)
 H66(0.5055) H41(0.1598) H56(0.4519) H38(0.1313) H99A(0.762) H99B(0.7676)
 H99C(0.7565) H1A(-0.2281) H1B(-0.1998) H1C(-0.1962) H113(0.5571) H85(0.8122)
 H61A(0.4264) H61B(0.4338) H61C(0.4347) H14(-0.0488) H26A(-0.1762) H26B(-
 0.1857) H26C(-0.1427) H21(-0.0158) H31(-0.357) H39(0.195) H55(0.4272)
 H123(0.5192) H106(0.8028) H120(0.6321) H139(0.3442) H87(0.7893) H88(0.7691)
 H143(0.2643) H112(0.4929) H142(0.2365) H140(0.3092) H70A(0.3026) H70B(0.3225)
 H70C(0.2788) H33(-0.3876) H1WA(0.7807) H1WB(0.7515) H34(-0.3205) H77(0.0355)
 H156(0.7989) H15A(0.889) H15B(0.911) H15C(0.8817) H76A(0.0915) H76B(0.0648)
 H76C(0.0625) H78A(-0.0124) H78B(0.0208) H78C(0.0288) H79(-0.0774) H81A(-
 0.1653) H81B(-0.1189) H81C(-0.1463) H80A(-0.1552) H80B(-0.1693) H80C(-0.1906)
 H159(0.7001) H16A(0.6876) H16B(0.6592) H16C(0.6566) H15D(0.7175) H15E(0.7333)
 H15F(0.7567) H74A(0.0036) H74B(-0.0324) H74C(-0.0021) H73(0.0355) H75A(0.0609)
 H75B(0.0633) H75C(0.0844) H15G(0.8758) H15H(0.8655) H15I(0.8312)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd3 Cd 0.82900(2) 0.62124(7) -0.02263(3) 0.035 Uani 1 1 d .
Cd5 Cd 0.862560(19) 0.69399(7) 0.69966(3) 0.033 Uani 1 1 d .
Cd2 Cd 0.86479(2) 0.85119(7) 0.01097(3) 0.036 Uani 1 1 d .
Cd6 Cd 0.81723(2) 0.46485(7) 0.69420(3) 0.036 Uani 1 1 d .
Cd4 Cd 0.83897(2) 0.91583(7) 0.74666(3) 0.039 Uani 1 1 d .
Cd1 Cd 0.82083(2) 1.07601(7) 0.00371(3) 0.040 Uani 1 1 d .
O8 O 0.82218(17) 0.7849(6) -0.0292(2) 0.036 Uani 1 1 d .
O12 O 0.7662(2) 1.1151(8) 0.0212(3) 0.059 Uani 1 1 d .
O29 O 0.37016(19) -0.0923(7) 0.7518(3) 0.051 Uani 1 1 d .
O21 O 0.8682(2) 0.5744(7) 0.6561(3) 0.055 Uani 1 1 d .
O10 O 0.8662(2) 0.9746(7) -0.0344(3) 0.049 Uani 1 1 d .
O9 O 0.81055(18) 0.9088(6) 0.0086(3) 0.043 Uani 1 1 d .
O23 O 0.8471(2) 0.9399(7) 0.6822(3) 0.056 Uani 1 1 d .
O11 O 0.8645(2) 1.1293(8) -0.0255(3) 0.059 Uani 1 1 d .
C48 C 0.8988(3) 0.4116(10) 0.3777(4) 0.038 Uani 1 1 d .
O20 O 0.8258(2) 0.5044(7) 0.6314(3) 0.046 Uani 1 1 d .
O13 O 0.7983(2) 1.2323(7) 0.0008(3) 0.054 Uani 1 1 d .
C82 C 0.3747(3) -0.0081(12) 0.7502(4) 0.055 Uani 1 1 d .
C3 C 1.1004(3) 1.0676(9) -0.1823(4) 0.035 Uani 1 1 d .
C95 C 0.5866(3) 0.1550(9) 0.8962(3) 0.028 Uani 1 1 d .
C71 C 0.8025(3) 0.8501(10) -0.0166(4) 0.037 Uani 1 1 d .
O7 O 0.8606(2) 0.7529(8) 0.0645(3) 0.058 Uani 1 1 d .
O6 O 0.8362(2) 0.6190(7) 0.0441(3) 0.046 Uani 1 1 d .
C151 C 0.7528(3) 1.1272(10) 0.2410(4) 0.040 Uani 1 1 d .
H151 H 0.7480 1.0788 0.2229 0.048 Uiso 1 1 calc R
C108 C 0.7632(3) 0.3901(10) 0.7208(4) 0.043 Uani 1 1 d .
C92 C 0.5705(3) 0.1867(9) 0.8148(3) 0.032 Uani 1 1 d .
C93 C 0.6032(3) 0.1835(9) 0.8264(3) 0.032 Uani 1 1 d .
C49 C 0.8675(3) 0.4214(9) 0.3606(3) 0.028 Uani 1 1 d .
C67 C 0.7273(2) 0.3529(9) 0.4638(3) 0.026 Uani 1 1 d .
C104 C 0.7343(3) 0.3424(10) 0.7354(4) 0.042 Uani 1 1 d .
C2 C 1.0691(3) 1.0736(10) -0.1711(4) 0.038 Uani 1 1 d .
C127 C 0.8869(3) 1.1330(9) 0.4277(3) 0.031 Uani 1 1 d .
C47 C 0.9246(3) 0.4169(9) 0.3528(3) 0.028 Uani 1 1 d .
C52 C 0.9554(3) 0.4099(10) 0.3689(4) 0.039 Uani 1 1 d .
C150 C 0.7316(3) 1.1984(9) 0.2483(4) 0.033 Uani 1 1 d .
C131 C 0.9218(3) 1.1549(9) 0.3729(4) 0.034 Uani 1 1 d .
C62 C 0.8401(3) 0.4056(10) 0.3863(4) 0.038 Uani 1 1 d .
C7 C 1.0617(3) 1.0903(10) -0.1293(4) 0.037 Uani 1 1 d .
C40 C 0.8714(3) 0.5412(10) 0.1829(4) 0.040 Uani 1 1 d .
C5 C 1.1167(3) 1.0882(9) -0.1116(4) 0.035 Uani 1 1 d .
C6 C 1.0864(3) 1.1015(9) -0.0996(3) 0.033 Uani 1 1 d .
C116 C 0.9008(3) 0.6430(11) 0.5427(4) 0.057 Uani 1 1 d .
H116 H 0.9188 0.6800 0.5388 0.068 Uiso 1 1 calc R
C132 C 0.9164(3) 1.1377(10) 0.4121(4) 0.036 Uani 1 1 d .
C36 C 0.8508(3) 0.6694(10) 0.0707(4) 0.038 Uani 1 1 d .
C98 C 0.6453(3) 0.1533(10) 0.8811(4) 0.041 Uani 1 1 d .
H98A H 0.6502 0.2030 0.8999 0.061 Uiso 1 1 calc R
H98B H 0.6586 0.1595 0.8580 0.061 Uiso 1 1 calc R
H98C H 0.6487 0.0920 0.8933 0.061 Uiso 1 1 calc R
C45 C 0.8892(3) 0.4517(9) 0.2965(3) 0.031 Uani 1 1 d .
C129 C 0.8640(3) 1.1723(9) 0.3615(3) 0.028 Uani 1 1 d .
C133 C 0.9450(3) 1.1249(10) 0.4399(4) 0.043 Uani 1 1 d .
H13A H 0.9564 1.1841 0.4414 0.064 Uiso 1 1 calc R
H13B H 0.9584 1.0758 0.4294 0.064 Uiso 1 1 calc R
H13C H 0.9378 1.1070 0.4660 0.064 Uiso 1 1 calc R
C27 C 1.1074(3) 1.0503(10) -0.2214(4) 0.044 Uani 1 1 d .
C102 C 0.6792(3) 0.2996(10) 0.7282(4) 0.047 Uani 1 1 d .
H102 H 0.6607 0.3013 0.7133 0.056 Uiso 1 1 calc R
C57 C 1.0687(3) 0.3453(11) 0.4397(4) 0.046 Uani 1 1 d .
C90 C 0.5143(3) 0.1580(9) 0.8294(4) 0.037 Uani 1 1 d .
C94 C 0.6097(3) 0.1623(10) 0.8680(4) 0.040 Uani 1 1 d .
C44 C 0.8858(3) 0.4748(10) 0.2544(4) 0.042 Uani 1 1 d .
C51 C 0.9491(3) 0.4473(11) 0.2852(4) 0.050 Uani 1 1 d .
H51A H 0.9570 0.3840 0.2806 0.075 Uiso 1 1 calc R
H51B H 0.9651 0.4856 0.2976 0.075 Uiso 1 1 calc R
H51C H 0.9431 0.4758 0.2602 0.075 Uiso 1 1 calc R
C115 C 0.8899(4) 0.6312(12) 0.5810(5) 0.067 Uani 1 1 d .
H115 H 0.8996 0.6615 0.6024 0.080 Uiso 1 1 calc R
C15 C 0.9605(3) 0.9963(10) -0.0749(4) 0.041 Uani 1 1 d .
H15 H 0.9737 0.9434 -0.0768 0.049 Uiso 1 1 calc R
C68 C 0.7359(3) 0.3052(10) 0.4297(4) 0.043 Uani 1 1 d .
H68 H 0.7217 0.2630 0.4180 0.052 Uiso 1 1 calc R
C136 C 0.9519(3) 1.1623(9) 0.3555(3) 0.028 Uani 1 1 d .
C63 C 0.8163(3) 0.3889(9) 0.4057(4) 0.035 Uani 1 1 d .
C89 C 0.4876(3) 0.1406(9) 0.8186(3) 0.032 Uani 1 1 d .
C138 C 1.0064(3) 1.1737(10) 0.3133(4) 0.043 Uani 1 1 d .
C128 C 0.8608(3) 1.1499(10) 0.4029(4) 0.037 Uani 1 1 d .
C107 C 0.6781(3) 0.2561(10) 0.7603(4) 0.039 Uani 1 1 d .
C152 C 0.7812(3) 1.1273(10) 0.2603(3) 0.037 Uani 1 1 d .
H152 H 0.7962 1.0814 0.2540 0.044 Uiso 1 1 calc R
C103 C 0.7055(3) 0.3470(9) 0.7117(4) 0.038 Uani 1 1 d .
H103 H 0.7046 0.3791 0.6874 0.045 Uiso 1 1 calc R
C4 C 1.1240(3) 1.0753(9) -0.1534(4) 0.034 Uani 1 1 d .
C126 C 0.8805(3) 1.1078(10) 0.4697(4) 0.040 Uani 1 1 d .
C134 C 0.8278(3) 1.1414(10) 0.4197(4) 0.042 Uani 1 1 d .
H13D H 0.8230 1.0752 0.4244 0.063 Uiso 1 1 calc R
H13E H 0.8130 1.1674 0.4009 0.063 Uiso 1 1 calc R
H13F H 0.8265 1.1762 0.4443 0.063 Uiso 1 1 calc R
C135 C 0.9007(3) 1.1900(11) 0.3006(4) 0.047 Uani 1 1 d .
H13G H 0.9139 1.2448 0.2964 0.070 Uiso 1 1 calc R
H13H H 0.8807 1.2000 0.2876 0.070 Uiso 1 1 calc R
H13I H 0.9107 1.1343 0.2895 0.070 Uiso 1 1 calc R
C91 C 0.5483(3) 0.1679(10) 0.8421(4) 0.042 Uani 1 1 d .
C64 C 0.7872(3) 0.3801(10) 0.4259(4) 0.041 Uani 1 1 d .
C65 C 0.7804(3) 0.4250(11) 0.4631(4) 0.051 Uani 1 1 d .
H65 H 0.7959 0.4628 0.4750 0.061 Uiso 1 1 calc R
C124 C 0.8630(3) 0.8868(10) 0.5752(4) 0.039 Uani 1 1 d .
H124 H 0.8638 0.8203 0.5755 0.046 Uiso 1 1 calc R
C54 C 1.0106(3) 0.3840(11) 0.4037(4) 0.046 Uani 1 1 d .
C130 C 0.8953(3) 1.1749(9) 0.3462(4) 0.038 Uani 1 1 d .
C17 C 1.0785(3) 1.1172(10) -0.0573(3) 0.034 Uani 1 1 d .
H17A H 1.0576 1.0938 -0.0521 0.051 Uiso 1 1 calc R
H17B H 1.0794 1.1844 -0.0514 0.051 Uiso 1 1 calc R
H17C H 1.0933 1.0837 -0.0407 0.051 Uiso 1 1 calc R
C147 C 0.7879(3) 1.1994(9) 0.2906(3) 0.029 Uani 1 1 d .
C100 C 0.6497(3) 0.2188(10) 0.7791(4) 0.040 Uani 1 1 d .
C46 C 0.9200(3) 0.4419(10) 0.3130(4) 0.047 Uani 1 1 d .
C96 C 0.5547(3) 0.1574(10) 0.8828(4) 0.039 Uani 1 1 d .
C24 C 1.2458(3) 1.1654(10) -0.0223(4) 0.049 Uani 1 1 d .
H24 H 1.2656 1.1364 -0.0230 0.059 Uiso 1 1 calc R
C117 C 0.8512(3) 0.5484(10) 0.6276(4) 0.040 Uani 1 1 d .
C114 C 0.8637(3) 0.5722(10) 0.5865(4) 0.043 Uani 1 1 d .
C58 C 1.0639(3) 0.4238(10) 0.4238(4) 0.043 Uani 1 1 d .
H58 H 1.0795 0.4704 0.4255 0.051 Uiso 1 1 calc R
C97 C 0.5278(3) 0.1497(10) 0.9149(4) 0.039 Uani 1 1 d .
H97A H 0.5368 0.1552 0.9411 0.059 Uiso 1 1 calc R
H97B H 0.5175 0.0889 0.9124 0.059 Uiso 1 1 calc R
H97C H 0.5128 0.2002 0.9108 0.059 Uiso 1 1 calc R
C109 C 0.5932(3) 0.1352(11) 0.9366(4) 0.045 Uani 1 1 d .
C42 C 0.8466(3) 0.5367(11) 0.1192(4) 0.048 Uani 1 1 d .
H42 H 0.8339 0.5052 0.1007 0.057 Uiso 1 1 calc R
C30 C 1.1439(4) 0.9507(13) -0.3096(6) 0.083 Uani 1 1 d .
H30 H 1.1533 0.9132 -0.2900 0.099 Uiso 1 1 calc R
C22 C 1.2128(3) 1.2838(10) -0.0007(4) 0.040 Uani 1 1 d .
H22 H 1.2099 1.3378 0.0151 0.048 Uiso 1 1 calc R
C53 C 0.9817(3) 0.4035(10) 0.3823(4) 0.041 Uani 1 1 d .
C119 C 0.8575(3) 0.9400(11) 0.6127(4) 0.048 Uani 1 1 d .
C149 C 0.7377(3) 1.2672(10) 0.2756(4) 0.043 Uani 1 1 d .
H149 H 0.7230 1.3153 0.2798 0.052 Uiso 1 1 calc R
C20 C 1.1893(3) 1.1606(10) -0.0403(4) 0.036 Uani 1 1 d .
C137 C 0.9757(3) 1.1676(10) 0.3387(4) 0.043 Uani 1 1 d .
C12 C 0.9203(4) 1.1484(14) -0.0762(5) 0.077 Uani 1 1 d .
H12 H 0.9058 1.1983 -0.0757 0.092 Uiso 1 1 calc R
C148 C 0.7645(3) 1.2679(10) 0.2967(4) 0.037 Uani 1 1 d .
H148 H 0.7676 1.3152 0.3158 0.044 Uiso 1 1 calc R
C25 C 1.2188(3) 1.1178(12) -0.0401(4) 0.059 Uani 1 1 d .
H25 H 1.2213 1.0577 -0.0516 0.070 Uiso 1 1 calc R
C10 C 0.9707(4) 1.0817(12) -0.0884(4) 0.059 Uani 1 1 d .
C145 C 0.8394(3) 1.1837(10) 0.3362(4) 0.039 Uani 1 1 d .
C13 C 0.9123(3) 1.0655(12) -0.0563(4) 0.054 Uani 1 1 d .
C121 C 0.8641(3) 1.0832(11) 0.5743(4) 0.049 Uani 1 1 d .
H121 H 0.8647 1.1498 0.5737 0.059 Uiso 1 1 calc R
C118 C 0.8518(3) 0.8908(11) 0.6533(4) 0.044 Uani 1 1 d .
C59 C 1.0361(3) 0.4459(12) 0.4032(4) 0.054 Uani 1 1 d .
H59 H 1.0347 0.5029 0.3890 0.065 Uiso 1 1 calc R
C122 C 0.8686(3) 1.0328(10) 0.5397(4) 0.036 Uani 1 1 d .
C111 C 0.8870(3) 0.6038(9) 0.5105(4) 0.040 Uani 1 1 d .
C16 C 0.8775(3) 1.0565(12) -0.0355(4) 0.056 Uani 1 1 d .
C105 C 0.7326(3) 0.2872(11) 0.7700(4) 0.050 Uani 1 1 d .
H105 H 0.7505 0.2811 0.7859 0.060 Uiso 1 1 calc R
C11 C 0.9476(4) 1.1634(15) -0.0965(6) 0.096 Uani 1 1 d .
H11A H 0.9568 1.2237 -0.0882 0.116 Uiso 1 1 calc R
H11B H 0.9432 1.1672 -0.1249 0.116 Uiso 1 1 calc R
C69 C 0.7653(3) 0.3182(10) 0.4122(4) 0.041 Uani 1 1 d .
H69 H 0.7702 0.2820 0.3897 0.050 Uiso 1 1 calc R
C84 C 0.4258(3) -0.0257(11) 0.7842(4) 0.050 Uani 1 1 d .
H84 H 0.4228 -0.0913 0.7814 0.060 Uiso 1 1 calc R
C50 C 0.8636(2) 0.4405(8) 0.3204(3) 0.024 Uani 1 1 d .
C125 C 0.8759(3) 1.0806(9) 0.5025(4) 0.036 Uani 1 1 d .
C66 C 0.7527(3) 0.4148(10) 0.4815(4) 0.052 Uani 1 1 d .
H66 H 0.7490 0.4463 0.5055 0.063 Uiso 1 1 calc R
C41 C 0.8536(3) 0.4909(12) 0.1548(4) 0.056 Uani 1 1 d .
H41 H 0.8467 0.4288 0.1598 0.067 Uiso 1 1 calc R
C8 C 1.0295(3) 1.0899(10) -0.1172(4) 0.037 Uani 1 1 d .
C29 C 1.1206(3) 1.0165(10) -0.3004(4) 0.049 Uani 1 1 d .
C56 C 1.0439(4) 0.2773(13) 0.4405(5) 0.068 Uani 1 1 d .
H56 H 1.0472 0.2174 0.4519 0.082 Uiso 1 1 calc R
C38 C 0.8747(3) 0.6812(12) 0.1368(4) 0.056 Uani 1 1 d .
H38 H 0.8817 0.7429 0.1313 0.067 Uiso 1 1 calc R
C99 C 0.5638(3) 0.2019(10) 0.7713(3) 0.039 Uani 1 1 d .
H99A H 0.5751 0.2570 0.7620 0.058 Uiso 1 1 calc R
H99B H 0.5416 0.2120 0.7676 0.058 Uiso 1 1 calc R
H99C H 0.5703 0.1465 0.7565 0.058 Uiso 1 1 calc R
C1 C 1.0422(3) 1.0644(11) -0.2017(4) 0.054 Uani 1 1 d .
H1A H 1.0508 1.0606 -0.2281 0.081 Uiso 1 1 calc R
H1B H 1.0286 1.1193 -0.1998 0.081 Uiso 1 1 calc R
H1C H 1.0302 1.0076 -0.1962 0.081 Uiso 1 1 calc R
C113 C 0.8478(3) 0.5296(10) 0.5535(4) 0.038 Uani 1 1 d .
H113 H 0.8306 0.4891 0.5571 0.046 Uiso 1 1 calc R
C19 C 1.1635(3) 1.1269(10) -0.0617(4) 0.038 Uani 1 1 d .
C85 C 0.4558(3) 0.0112(11) 0.8025(4) 0.048 Uani 1 1 d .
H85 H 0.4709 -0.0309 0.8122 0.058 Uiso 1 1 calc R
C61 C 0.9013(3) 0.3920(11) 0.4222(4) 0.052 Uani 1 1 d .
H61A H 0.9114 0.3313 0.4264 0.077 Uiso 1 1 calc R
H61B H 0.8806 0.3906 0.4338 0.077 Uiso 1 1 calc R
H61C H 0.9136 0.4416 0.4347 0.077 Uiso 1 1 calc R
C14 C 0.9312(3) 0.9851(11) -0.0583(4) 0.043 Uani 1 1 d .
H14 H 0.9244 0.9260 -0.0488 0.052 Uiso 1 1 calc R
C26 C 1.1593(3) 1.0650(10) -0.1657(4) 0.040 Uani 1 1 d .
H26A H 1.1667 1.1248 -0.1762 0.061 Uiso 1 1 calc R
H26B H 1.1613 1.0161 -0.1857 0.061 Uiso 1 1 calc R
H26C H 1.1715 1.0478 -0.1427 0.061 Uiso 1 1 calc R
C101 C 0.6263(3) 0.1968(9) 0.8000(3) 0.031 Uani 1 1 d .
C146 C 0.8155(3) 1.1929(10) 0.3141(4) 0.039 Uani 1 1 d .
C21 C 1.1864(3) 1.2417(11) -0.0187(4) 0.053 Uani 1 1 d .
H21 H 1.1667 1.2701 -0.0158 0.064 Uiso 1 1 calc R
C31 C 1.1525(4) 0.9434(11) -0.3497(4) 0.061 Uani 1 1 d .
H31 H 1.1693 0.9046 -0.3570 0.073 Uiso 1 1 calc R
C83 C 0.4026(3) 0.0360(10) 0.7714(4) 0.038 Uani 1 1 d .
C28 C 1.1154(3) 1.0388(11) -0.2543(5) 0.060 Uani 1 1 d .
C23 C 1.2423(3) 1.2493(10) -0.0052(3) 0.034 Uani 1 1 d .
C86 C 0.4603(3) 0.1092(11) 0.8045(4) 0.043 Uani 1 1 d .
C39 C 0.8808(4) 0.6334(13) 0.1752(5) 0.067 Uani 1 1 d .
H39 H 0.8915 0.6670 0.1950 0.081 Uiso 1 1 calc R
C43 C 0.8780(3) 0.5002(11) 0.2213(4) 0.049 Uani 1 1 d .
C55 C 1.0146(4) 0.3009(12) 0.4241(4) 0.059 Uani 1 1 d .
H55 H 0.9977 0.2592 0.4272 0.071 Uiso 1 1 calc R
C9 C 1.0030(4) 1.0909(11) -0.1070(4) 0.056 Uani 1 1 d .
C123 C 0.8667(3) 0.9320(11) 0.5426(4) 0.048 Uani 1 1 d .
H123 H 0.8682 0.8965 0.5192 0.058 Uiso 1 1 calc R
C106 C 0.7073(3) 0.2448(11) 0.7807(4) 0.052 Uani 1 1 d .
H106 H 0.7079 0.2046 0.8028 0.062 Uiso 1 1 calc R
C18 C 1.1418(3) 1.1090(11) -0.0852(4) 0.046 Uani 1 1 d .
C37 C 0.8577(3) 0.6279(10) 0.1097(3) 0.035 Uani 1 1 d .
C120 C 0.8587(3) 1.0386(13) 0.6093(5) 0.064 Uani 1 1 d .
H120 H 0.8558 1.0755 0.6321 0.077 Uiso 1 1 calc R
C139 C 1.0316(3) 1.1279(12) 0.3226(4) 0.060 Uani 1 1 d .
H139 H 1.0315 1.0862 0.3442 0.072 Uiso 1 1 calc R
C87 C 0.4371(4) 0.1714(13) 0.7899(5) 0.072 Uani 1 1 d .
H87 H 0.4403 0.2372 0.7893 0.087 Uiso 1 1 calc R
C88 C 0.4070(4) 0.1283(12) 0.7755(4) 0.062 Uani 1 1 d .
H88 H 0.3905 0.1692 0.7691 0.074 Uiso 1 1 calc R
C143 C 1.0058(4) 1.2213(12) 0.2756(5) 0.065 Uani 1 1 d .
H143 H 0.9869 1.2409 0.2643 0.079 Uiso 1 1 calc R
O19 O 0.76455(19) 0.4241(7) 0.6856(2) 0.045 Uani 1 1 d .
O22 O 0.8539(2) 0.8021(7) 0.6509(3) 0.049 Uani 1 1 d .
O18 O 0.7856(2) 0.3975(7) 0.7457(3) 0.051 Uani 1 1 d .
O28 O 0.3560(2) 0.0584(8) 0.7317(3) 0.065 Uani 1 1 d .
C141 C 1.0598(3) 1.1903(11) 0.2676(4) 0.046 Uani 1 1 d .
C112 C 0.8594(3) 0.5522(11) 0.5154(5) 0.060 Uani 1 1 d .
H112 H 0.8484 0.5320 0.4929 0.072 Uiso 1 1 calc R
C32 C 1.1357(4) 0.9950(12) -0.3794(5) 0.062 Uani 1 1 d .
C142 C 1.0325(4) 1.2364(13) 0.2574(5) 0.069 Uani 1 1 d .
H142 H 1.0330 1.2804 0.2365 0.083 Uiso 1 1 calc R
C140 C 1.0590(4) 1.1404(12) 0.3003(4) 0.061 Uani 1 1 d .
H140 H 1.0776 1.1118 0.3092 0.073 Uiso 1 1 calc R
O26 O 1.1121(2) 1.1560(8) 0.2546(3) 0.068 Uani 1 1 d .
C72 C 0.7707(3) 1.1944(10) 0.0032(4) 0.042 Uani 1 1 d .
C60 C 1.0986(3) 0.3205(11) 0.4619(4) 0.049 Uani 1 1 d .
C110 C 0.6013(3) 0.1214(10) 0.9701(4) 0.042 Uani 1 1 d .
C144 C 1.0883(4) 1.2052(13) 0.2419(5) 0.069 Uani 1 1 d .
C70 C 0.8318(3) 0.4548(12) 0.3047(4) 0.060 Uani 1 1 d .
H70A H 0.8275 0.5221 0.3026 0.090 Uiso 1 1 calc R
H70B H 0.8168 0.4259 0.3225 0.090 Uiso 1 1 calc R
H70C H 0.8301 0.4257 0.2788 0.090 Uiso 1 1 calc R
C33 C 1.1119(4) 1.0530(13) -0.3682(5) 0.072 Uani 1 1 d .
H33 H 1.0999 1.0839 -0.3876 0.086 Uiso 1 1 calc R
O24 O 0.69393(18) 1.1299(6) 0.2031(2) 0.043 Uani 1 1 d .
O16 O 1.1206(2) 0.3754(7) 0.4582(3) 0.046 Uani 1 1 d .
O17 O 1.0998(2) 0.2407(8) 0.4777(3) 0.067 Uani 1 1 d .
O27 O 1.0876(2) 1.2589(9) 0.2140(3) 0.073 Uani 1 1 d .
C153 C 0.7009(3) 1.1944(9) 0.2291(3) 0.030 Uani 1 1 d .
O3 O 0.8145(2) 0.5967(7) -0.0892(3) 0.048 Uani 1 1 d .
O1 O 0.7771(2) 0.6125(7) -0.0089(3) 0.053 Uani 1 1 d .
O4 O 0.8352(2) 0.8721(7) 0.8119(3) 0.055 Uani 1 1 d .
O25 O 0.68020(19) 1.2584(7) 0.2352(2) 0.041 Uani 1 1 d .
O5 O 0.7892(2) 0.9710(7) 0.7392(3) 0.053 Uani 1 1 d .
O2 O 0.8307(3) 0.4590(9) -0.0153(4) 0.078 Uani 1 1 d .
O1W O 0.8552(2) 1.0611(8) 0.7640(3) 0.077 Uani 1 1 d .
H1WA H 0.8565 1.0155 0.7807 0.093 Uiso 1 1 d R
H1WB H 0.8379 1.0549 0.7515 0.093 Uiso 1 1 d R
O15 O 1.1641(3) 0.9326(11) -0.4333(4) 0.103 Uani 1 1 d .
C35 C 1.1448(5) 0.9872(16) -0.4268(6) 0.089 Uani 1 1 d .
C34 C 1.1052(4) 1.0670(12) -0.3281(4) 0.063 Uani 1 1 d .
H34 H 1.0901 1.1115 -0.3205 0.076 Uiso 1 1 calc R
N4 N 0.8661(3) 0.7707(10) 0.8524(4) 0.059 Uani 1 1 d .
N1 N 0.7833(3) 0.5311(10) -0.1371(4) 0.060 Uani 1 1 d .
N3 N 0.7381(3) 0.5758(10) 0.0316(4) 0.062 Uani 1 1 d .
C77 C 0.7651(3) 0.5712(10) 0.0205(4) 0.042 Uani 1 1 d .
H77 H 0.7785 0.5326 0.0355 0.051 Uiso 1 1 calc R
C156 C 0.8490(3) 0.7898(11) 0.8182(4) 0.050 Uani 1 1 d .
H156 H 0.8472 0.7422 0.7989 0.059 Uiso 1 1 calc R
C154 C 0.8679(4) 0.8408(12) 0.8867(5) 0.072 Uani 1 1 d .
H15A H 0.8891 0.8644 0.8890 0.109 Uiso 1 1 calc R
H15B H 0.8620 0.8093 0.9110 0.109 Uiso 1 1 calc R
H15C H 0.8539 0.8934 0.8817 0.109 Uiso 1 1 calc R
C76 C 0.7235(4) 0.5110(14) 0.0660(5) 0.085 Uani 1 1 d .
H76A H 0.7280 0.5393 0.0915 0.128 Uiso 1 1 calc R
H76B H 0.7327 0.4482 0.0648 0.128 Uiso 1 1 calc R
H76C H 0.7011 0.5064 0.0625 0.128 Uiso 1 1 calc R
C78 C 0.7156(4) 0.6474(13) 0.0158(5) 0.083 Uani 1 1 d .
H78A H 0.7131 0.6383 -0.0124 0.125 Uiso 1 1 calc R
H78B H 0.7236 0.7107 0.0208 0.125 Uiso 1 1 calc R
H78C H 0.6956 0.6399 0.0288 0.125 Uiso 1 1 calc R
C79 C 0.7920(4) 0.5478(13) -0.0978(5) 0.074 Uani 1 1 d .
H79 H 0.7801 0.5205 -0.0774 0.088 Uiso 1 1 calc R
C81 C 0.7498(5) 0.4691(19) -0.1425(7) 0.139 Uani 1 1 d .
H81A H 0.7385 0.4926 -0.1653 0.208 Uiso 1 1 calc R
H81B H 0.7371 0.4764 -0.1189 0.208 Uiso 1 1 calc R
H81C H 0.7547 0.4025 -0.1463 0.208 Uiso 1 1 calc R
C80 C 0.8071(6) 0.5634(19) -0.1655(8) 0.150 Uani 1 1 d .
H80A H 0.8277 0.5488 -0.1552 0.225 Uiso 1 1 calc R
H80B H 0.8052 0.6312 -0.1693 0.225 Uiso 1 1 calc R
H80C H 0.8041 0.5312 -0.1906 0.225 Uiso 1 1 calc R
N5 N 0.7518(3) 1.0409(9) 0.7067(4) 0.062 Uani 1 1 d .
C159 C 0.7804(3) 1.0240(9) 0.7148(3) 0.032 Uani 1 1 d .
H159 H 0.7956 1.0566 0.7001 0.038 Uiso 1 1 calc R
N2 N 0.8620(4) 0.3727(12) 0.0184(5) 0.095 Uani 1 1 d .
C160 C 0.7411(4) 1.1179(14) 0.6743(5) 0.086 Uani 1 1 d .
H16A H 0.7347 1.1758 0.6876 0.129 Uiso 1 1 calc R
H16B H 0.7237 1.0930 0.6592 0.129 Uiso 1 1 calc R
H16C H 0.7583 1.1315 0.6566 0.129 Uiso 1 1 calc R
C158 C 0.7254(4) 0.9993(14) 0.7307(5) 0.082 Uani 1 1 d .
H15D H 0.7174 0.9433 0.7175 0.123 Uiso 1 1 calc R
H15E H 0.7088 1.0457 0.7333 0.123 Uiso 1 1 calc R
H15F H 0.7330 0.9821 0.7567 0.123 Uiso 1 1 calc R
C74 C 0.8890(5) 0.3740(16) -0.0049(6) 0.111 Uani 1 1 d .
H74A H 0.9025 0.4254 0.0036 0.166 Uiso 1 1 calc R
H74B H 0.8833 0.3833 -0.0324 0.166 Uiso 1 1 calc R
H74C H 0.9000 0.3143 -0.0021 0.166 Uiso 1 1 calc R
C73 C 0.8377(6) 0.4034(17) 0.0160(7) 0.116 Uani 1 1 d .
H73 H 0.8227 0.3905 0.0355 0.139 Uiso 1 1 calc R
C75 C 0.8598(7) 0.305(2) 0.0616(9) 0.204 Uani 1 1 d .
H75A H 0.8758 0.2561 0.0609 0.307 Uiso 1 1 calc R
H75B H 0.8394 0.2755 0.0633 0.307 Uiso 1 1 calc R
H75C H 0.8631 0.3454 0.0844 0.307 Uiso 1 1 calc R
O14 O 1.1265(3) 1.0287(10) -0.4480(4) 0.098 Uani 1 1 d .
C155 C 0.8828(4) 0.6735(12) 0.8566(5) 0.065 Uani 1 1 d .
H15G H 0.8718 0.6348 0.8758 0.097 Uiso 1 1 calc R
H15H H 0.9041 0.6836 0.8655 0.097 Uiso 1 1 calc R
H15I H 0.8830 0.6416 0.8312 0.097 Uiso 1 1 calc R
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
O8 Cd3 O3 91.2(3) . .
O6 Cd3 O8 97.2(3) . .
O6 Cd3 O3 168.0(3) . .
O6 Cd3 O2 82.8(4) . .
O16 Cd3 O8 94.1(3) 2_764 .
O16 Cd3 O6 99.0(3) 2_764 .
O16 Cd3 O3 88.9(3) 2_764 .
O16 Cd3 O1 174.7(3) 2_764 .
O16 Cd3 O2 91.3(4) 2_764 .
O1 Cd3 O8 87.2(3) . .
O1 Cd3 O6 85.9(3) . .
O1 Cd3 O3 86.0(3) . .
O1 Cd3 O2 87.4(4) . .
O2 Cd3 O8 174.6(3) . .
O2 Cd3 O3 88.0(4) . .
O29 Cd5 O24 83.1(3) 4 3_645
O29 Cd5 O25 87.7(3) 4 3_645
O21 Cd5 O29 91.0(3) . 4
O21 Cd5 O22 92.7(3) . .
O21 Cd5 O24 82.4(3) . 3_645
O21 Cd5 O27 104.8(4) . 2_775
O21 Cd5 O25 134.5(3) . 3_645
O22 Cd5 O29 176.2(3) . 4
O22 Cd5 O24 96.6(3) . 3_645
O22 Cd5 O27 96.4(4) . 2_775
O22 Cd5 O25 89.1(3) . 3_645
O27 Cd5 O29 83.5(4) 2_775 4
O27 Cd5 O24 164.9(3) 2_775 3_645
O27 Cd5 O25 120.2(4) 2_775 3_645
O25 Cd5 O24 52.3(3) 3_645 3_645
O8 Cd2 O9 53.6(3) . .
O10 Cd2 O8 86.6(3) . .
O10 Cd2 O9 75.8(3) . .
O7 Cd2 O8 98.5(3) . .
O7 Cd2 O10 168.4(3) . .
O7 Cd2 O9 98.7(3) . .
O7 Cd2 O17 95.6(4) . 2_764
O17 Cd2 O8 90.3(3) 2_764 .
O17 Cd2 O10 94.8(3) 2_764 .
O17 Cd2 O9 142.7(3) 2_764 .
O14 Cd2 O8 139.4(4) 2_775 .
O14 Cd2 O10 80.5(4) 2_775 .
O14 Cd2 O9 85.9(4) 2_775 .
O14 Cd2 O7 88.9(4) 2_775 .
O14 Cd2 O17 128.8(4) 2_775 2_764
O20 Cd6 C108 123.8(4) . .
O20 Cd6 O19 95.8(3) . .
O20 Cd6 O18 152.1(3) . .
O20 Cd6 O24 84.8(3) . 3_645
O19 Cd6 C108 28.4(3) . .
O19 Cd6 O18 56.7(3) . .
O19 Cd6 O24 93.5(3) . 3_645
O18 Cd6 C108 28.4(3) . .
O28 Cd6 O20 118.8(3) 4 .
O28 Cd6 C108 114.5(4) 4 .
O28 Cd6 O19 142.3(4) 4 .
O28 Cd6 O18 87.0(4) 4 .
O28 Cd6 O24 103.4(4) 4 3_645
O24 Cd6 C108 99.6(4) 3_645 .
O24 Cd6 O18 100.4(3) 3_645 .
O23 Cd4 O26 92.2(4) . 2_775
O23 Cd4 O4 171.7(4) . .
O23 Cd4 O25 92.1(3) . 3_645
O23 Cd4 O5 89.2(3) . .
O23 Cd4 O1W 93.9(4) . .
O23 Cd4 H1WA 113.8 . .
O23 Cd4 H1WB 86.2 . .
O26 Cd4 O25 85.7(3) 2_775 3_645
O26 Cd4 H1WA 84.2 2_775 .
O26 Cd4 H1WB 116.2 2_775 .
O4 Cd4 O26 80.6(3) . 2_775
O4 Cd4 O25 83.3(3) . 3_645
O4 Cd4 H1WA 69.9 . .
O4 Cd4 H1WB 100.7 . .
O25 Cd4 H1WA 152.5 3_645 .
O25 Cd4 H1WB 158.0 3_645 .
O5 Cd4 O26 174.3(4) . 2_775
O5 Cd4 O4 97.6(3) . .
O5 Cd4 O25 88.7(3) . 3_645
O5 Cd4 H1WA 100.3 . .
O5 Cd4 H1WB 69.4 . .
O1W Cd4 O26 95.0(4) . 2_775
O1W Cd4 O4 90.9(4) . .
O1W Cd4 O25 174.0(3) . 3_645
O1W Cd4 O5 90.4(4) . .
O1W Cd4 H1WA 22.3 . .
O1W Cd4 H1WB 22.3 . .
H1WA Cd4 H1WB 41.2 . .
O12 Cd1 C16 164.0(4) . .
O12 Cd1 C72 28.2(3) . .
O9 Cd1 O12 91.7(3) . .
O9 Cd1 O13 145.8(3) . .
O9 Cd1 C16 95.5(4) . .
O9 Cd1 C72 117.3(3) . .
O11 Cd1 O12 144.9(4) . .
O11 Cd1 O9 120.7(3) . .
O11 Cd1 O13 90.5(3) . .
O11 Cd1 C16 25.3(4) . .
O11 Cd1 C72 116.7(4) . .
O13 Cd1 O12 55.0(3) . .
O13 Cd1 C16 114.9(4) . .
O13 Cd1 C72 28.5(3) . .
C72 Cd1 C16 138.3(4) . .
O15 Cd1 O12 93.3(4) 2_775 .
O15 Cd1 O9 86.2(4) 2_775 .
O15 Cd1 O11 101.4(4) 2_775 .
O15 Cd1 O13 101.8(5) 2_775 .
O15 Cd1 C16 101.4(5) 2_775 .
O15 Cd1 C72 105.6(5) 2_775 .
Cd3 O8 Cd2 103.3(3) . .
C71 O8 Cd3 137.6(8) . .
C71 O8 Cd2 91.8(7) . .
C72 O12 Cd1 86.5(7) . .
C82 O29 Cd5 127.3(10) . 4_455
C117 O21 Cd5 131.0(9) . .
C16 O10 Cd2 136.2(9) . .
Cd1 O9 Cd2 98.8(3) . .
C71 O9 Cd2 93.8(7) . .
C71 O9 Cd1 131.3(8) . .
C118 O23 Cd4 136.4(10) . .
C16 O11 Cd1 102.8(10) . .
C49 C48 C61 118.0(11) . .
C47 C48 C49 118.8(11) . .
C47 C48 C61 123.1(11) . .
C117 O20 Cd6 111.3(8) . .
C72 O13 Cd1 89.2(8) . .
O29 C82 C83 120.6(14) . .
O29 C82 O28 126.4(14) . .
O28 C82 C83 113.0(13) . .
C2 C3 C4 119.8(11) . .
C27 C3 C2 118.7(11) . .
C27 C3 C4 121.5(11) . .
C94 C95 C96 117.5(11) . .
C94 C95 C109 122.5(11) . .
C109 C95 C96 119.6(11) . .
O8 C71 C67 116.0(11) . 3_654
O9 C71 O8 120.6(11) . .
O9 C71 C67 123.2(12) . 3_654
C36 O7 Cd2 136.0(9) . .
C36 O6 Cd3 137.6(8) . .
C150 C151 H151 120.1 . .
C150 C151 C152 119.8(13) . .
C152 C151 H151 120.1 . .
C104 C108 Cd6 176.2(10) . .
O19 C108 Cd6 60.5(7) . .
O19 C108 C104 120.8(12) . .
O18 C108 Cd6 62.9(7) . .
O18 C108 C104 116.0(12) . .
O18 C108 O19 123.1(12) . .
C93 C92 C99 116.9(10) . .
C91 C92 C93 119.1(11) . .
C91 C92 C99 123.7(11) . .
C92 C93 C94 116.8(10) . .
C101 C93 C92 121.6(11) . .
C101 C93 C94 121.6(11) . .
C48 C49 C62 118.7(10) . .
C50 C49 C48 120.9(10) . .
C50 C49 C62 120.3(10) . .
C71 C67 C66 118.0(11) 3_645 .
C68 C67 C71 127.3(11) . 3_645
C68 C67 C66 114.7(11) . .
C103 C104 C108 119.7(11) . .
C105 C104 C108 124.5(12) . .
C105 C104 C103 115.8(12) . .
C3 C2 C7 118.6(11) . .
C3 C2 C1 121.9(11) . .
C7 C2 C1 119.5(11) . .
C132 C127 C128 119.5(11) . .
C132 C127 C126 123.0(10) . .
C128 C127 C126 117.4(10) . .
C48 C47 C52 120.0(11) . .
C48 C47 C46 118.8(11) . .
C46 C47 C52 120.7(11) . .
C53 C52 C47 179.5(16) . .
C151 C150 C153 119.0(12) . .
C149 C150 C151 120.8(12) . .
C149 C150 C153 119.9(11) . .
C132 C131 C136 124.7(11) . .
C132 C131 C130 119.7(11) . .
C136 C131 C130 115.5(10) . .
C63 C62 C49 175.6(13) . .
C6 C7 C2 121.2(11) . .
C8 C7 C2 118.7(11) . .
C8 C7 C6 120.0(11) . .
C41 C40 C43 120.6(14) . .
C39 C40 C41 120.1(13) . .
C39 C40 C43 119.2(13) . .
C6 C5 C4 120.3(11) . .
C6 C5 C18 120.0(12) . .
C18 C5 C4 118.0(11) . .
C7 C6 C17 120.6(10) . .
C5 C6 C7 117.9(11) . .
C5 C6 C17 121.3(11) . .
C115 C116 H116 118.3 . .
C111 C116 H116 118.3 . .
C111 C116 C115 123.4(15) . .
C127 C132 C133 119.4(11) . .
C131 C132 C127 122.5(11) . .
C131 C132 C133 118.1(10) . .
O7 C36 O6 123.5(12) . .
O7 C36 C37 116.8(12) . .
O6 C36 C37 119.7(12) . .
H98A C98 H98B 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C94 C98 H98A 109.5 . .
C94 C98 H98B 109.5 . .
C94 C98 H98C 109.5 . .
C46 C45 C44 119.2(11) . .
C50 C45 C44 121.1(10) . .
C50 C45 C46 119.7(11) . .
C128 C129 C130 116.3(10) . .
C145 C129 C128 124.2(11) . .
C145 C129 C130 119.3(11) . .
C132 C133 H13A 109.5 . .
C132 C133 H13B 109.5 . .
C132 C133 H13C 109.5 . .
H13A C133 H13B 109.5 . .
H13A C133 H13C 109.5 . .
H13B C133 H13C 109.5 . .
C28 C27 C3 175.1(16) . .
C107 C102 H102 116.6 . .
C107 C102 C103 126.8(14) . .
C103 C102 H102 116.6 . .
C58 C57 C56 118.8(14) . .
C58 C57 C60 123.7(14) . .
C56 C57 C60 117.3(14) . .
C89 C90 C91 173.6(14) . .
C95 C94 C93 122.9(11) . .
C95 C94 C98 119.2(11) . .
C93 C94 C98 117.8(10) . .
C43 C44 C45 168.8(14) . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C46 C51 H51A 109.5 . .
C46 C51 H51B 109.5 . .
C46 C51 H51C 109.5 . .
C116 C115 H115 121.2 . .
C116 C115 C114 117.6(15) . .
C114 C115 H115 121.2 . .
C10 C15 H15 119.0 . .
C10 C15 C14 121.9(14) . .
C14 C15 H15 119.0 . .
C67 C68 H68 119.1 . .
C67 C68 C69 121.7(13) . .
C69 C68 H68 119.1 . .
C137 C136 C131 175.3(13) . .
C62 C63 C64 172.8(14) . .
C90 C89 C86 171.1(15) . .
C139 C138 C137 122.6(13) . .
C139 C138 C143 117.3(14) . .
C143 C138 C137 119.6(12) . .
C127 C128 C129 122.5(11) . .
C127 C128 C134 119.9(11) . .
C129 C128 C134 117.6(10) . .
C102 C107 C100 125.7(13) . .
C102 C107 C106 116.2(13) . .
C106 C107 C100 118.1(12) . .
C151 C152 H152 120.0 . .
C151 C152 C147 120.1(12) . .
C147 C152 H152 120.0 . .
C104 C103 H103 122.3 . .
C102 C103 C104 115.5(12) . .
C102 C103 H103 122.3 . .
C3 C4 C5 121.8(11) . .
C3 C4 C26 120.0(11) . .
C5 C4 C26 118.1(10) . .
C125 C126 C127 175.0(15) . .
C128 C134 H13D 109.5 . .
C128 C134 H13E 109.5 . .
C128 C134 H13F 109.5 . .
H13D C134 H13E 109.5 . .
H13D C134 H13F 109.5 . .
H13E C134 H13F 109.5 . .
H13G C135 H13H 109.5 . .
H13G C135 H13I 109.5 . .
H13H C135 H13I 109.5 . .
C130 C135 H13G 109.5 . .
C130 C135 H13H 109.5 . .
C130 C135 H13I 109.5 . .
C92 C91 C90 119.9(11) . .
C92 C91 C96 123.2(12) . .
C96 C91 C90 116.9(11) . .
C63 C64 C65 123.8(12) . .
C69 C64 C63 119.6(12) . .
C69 C64 C65 116.2(12) . .
C64 C65 H65 118.9 . .
C66 C65 C64 122.2(14) . .
C66 C65 H65 118.9 . .
C119 C124 H124 120.0 . .
C123 C124 H124 120.0 . .
C123 C124 C119 120.0(14) . .
C59 C54 C53 122.6(14) . .
C55 C54 C53 121.1(13) . .
C55 C54 C59 116.3(14) . .
C131 C130 C135 120.9(11) . .
C129 C130 C131 119.4(10) . .
C129 C130 C135 119.5(10) . .
C6 C17 H17A 109.5 . .
C6 C17 H17B 109.5 . .
C6 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C148 C147 C152 116.0(11) . .
C148 C147 C146 123.5(11) . .
C146 C147 C152 120.3(11) . .
C101 C100 C107 170.3(14) . .
C47 C46 C45 121.6(11) . .
C47 C46 C51 118.3(11) . .
C45 C46 C51 119.7(11) . .
C95 C96 C97 118.2(10) . .
C91 C96 C95 119.6(11) . .
C91 C96 C97 122.2(11) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C23 C24 C25 119.8(13) . .
O21 C117 C114 115.5(12) . .
O20 C117 O21 124.2(12) . .
O20 C117 C114 120.3(12) . .
C115 C114 C117 122.0(12) . .
C115 C114 C113 121.5(13) . .
C113 C114 C117 116.5(12) . .
C57 C58 H58 118.4 . .
C57 C58 C59 123.1(14) . .
C59 C58 H58 118.4 . .
C96 C97 H97A 109.5 . .
C96 C97 H97B 109.5 . .
C96 C97 H97C 109.5 . .
H97A C97 H97B 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C110 C109 C95 174.3(15) . .
C41 C42 H42 118.5 . .
C41 C42 C37 123.0(14) . .
C37 C42 H42 118.5 . .
C29 C30 H30 121.7 . .
C29 C30 C31 116.7(17) . .
C31 C30 H30 121.7 . .
C21 C22 H22 118.5 . .
C23 C22 H22 118.5 . .
C23 C22 C21 123.0(13) . .
C52 C53 C54 169.5(14) . .
C124 C119 C118 123.4(13) . .
C120 C119 C124 115.1(13) . .
C120 C119 C118 121.5(13) . .
C150 C149 H149 119.1 . .
C148 C149 C150 121.7(13) . .
C148 C149 H149 119.1 . .
C25 C20 C19 124.6(13) . .
C21 C20 C25 116.1(13) . .
C21 C20 C19 119.3(12) . .
C136 C137 C138 176.1(13) . .
C13 C12 H12 117.2 . .
C11 C12 H12 117.2 . .
C11 C12 C13 125.6(18) . .
C147 C148 H148 119.3 . .
C149 C148 C147 121.5(13) . .
C149 C148 H148 119.3 . .
C24 C25 H25 119.4 . .
C20 C25 C24 121.2(14) . .
C20 C25 H25 119.4 . .
C15 C10 C11 120.9(15) . .
C15 C10 C9 120.4(14) . .
C9 C10 C11 116.4(14) . .
C146 C145 C129 176.7(13) . .
C12 C13 C16 119.6(14) . .
C12 C13 C14 120.9(15) . .
C14 C13 C16 118.9(13) . .
C122 C121 H121 119.3 . .
C120 C121 H121 119.3 . .
C120 C121 C122 121.4(15) . .
O23 C118 C119 118.7(14) . .
O23 C118 O22 129.2(14) . .
O22 C118 C119 112.0(12) . .
C54 C59 C58 120.9(14) . .
C54 C59 H59 119.5 . .
C58 C59 H59 119.5 . .
C121 C122 C125 121.4(13) . .
C121 C122 C123 116.4(13) . .
C123 C122 C125 122.2(12) . .
C116 C111 C112 119.3(13) . .
C116 C111 C110 121.6(12) . 3_654
C112 C111 C110 118.9(12) . 3_654
O10 C16 Cd1 74.8(8) . .
O10 C16 C13 115.7(14) . .
O11 C16 Cd1 51.9(8) . .
O11 C16 O10 126.2(14) . .
O11 C16 C13 117.8(14) . .
C13 C16 Cd1 169.3(11) . .
C104 C105 H105 119.0 . .
C106 C105 C104 122.0(14) . .
C106 C105 H105 119.0 . .
C12 C11 C10 110.0(17) . .
C12 C11 H11A 109.7 . .
C12 C11 H11B 109.7 . .
C10 C11 H11A 109.7 . .
C10 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C68 C69 H69 118.0 . .
C64 C69 C68 123.9(13) . .
C64 C69 H69 118.0 . .
C85 C84 H84 119.4 . .
C83 C84 H84 119.4 . .
C83 C84 C85 121.2(14) . .
C49 C50 C70 119.2(10) . .
C45 C50 C49 119.9(10) . .
C45 C50 C70 120.9(11) . .
C126 C125 C122 170.6(14) . .
C67 C66 H66 119.7 . .
C65 C66 C67 120.7(13) . .
C65 C66 H66 119.7 . .
C40 C41 H41 121.2 . .
C42 C41 C40 117.7(15) . .
C42 C41 H41 121.2 . .
C9 C8 C7 179.0(17) . .
C30 C29 C28 116.4(14) . .
C34 C29 C30 123.0(15) . .
C34 C29 C28 120.2(13) . .
C57 C56 H56 120.2 . .
C55 C56 C57 119.5(16) . .
C55 C56 H56 120.2 . .
C39 C38 H38 122.5 . .
C37 C38 H38 122.5 . .
C37 C38 C39 115.0(14) . .
C92 C99 H99A 109.5 . .
C92 C99 H99B 109.5 . .
C92 C99 H99C 109.5 . .
H99A C99 H99B 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C114 C113 H113 121.9 . .
C112 C113 C114 116.3(12) . .
C112 C113 H113 121.9 . .
C18 C19 C20 169.3(14) . .
C84 C85 H85 120.8 . .
C86 C85 C84 118.5(13) . .
C86 C85 H85 120.8 . .
C48 C61 H61A 109.5 . .
C48 C61 H61B 109.5 . .
C48 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C15 C14 C13 117.0(14) . .
C15 C14 H14 121.5 . .
C13 C14 H14 121.5 . .
C4 C26 H26A 109.5 . .
C4 C26 H26B 109.5 . .
C4 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C100 C101 C93 170.8(13) . .
C145 C146 C147 177.0(14) . .
C22 C21 H21 119.7 . .
C20 C21 C22 120.7(13) . .
C20 C21 H21 119.7 . .
C30 C31 H31 119.8 . .
C30 C31 C32 120.3(15) . .
C32 C31 H31 119.8 . .
C84 C83 C82 116.8(13) . .
C88 C83 C82 124.2(13) . .
C88 C83 C84 118.7(14) . .
C27 C28 C29 170.5(15) . .
C24 C23 C22 118.2(12) . .
C24 C23 C72 117.9(11) . 4_575
C22 C23 C72 123.4(12) . 4_575
C89 C86 C85 117.8(13) . .
C89 C86 C87 122.3(14) . .
C85 C86 C87 119.8(14) . .
C40 C39 C38 122.7(15) . .
C40 C39 H39 118.7 . .
C38 C39 H39 118.7 . .
C44 C43 C40 172.3(16) . .
C54 C55 C56 120.7(15) . .
C54 C55 H55 119.7 . .
C56 C55 H55 119.7 . .
C8 C9 C10 170.7(16) . .
C124 C123 C122 124.1(14) . .
C124 C123 H123 117.9 . .
C122 C123 H123 117.9 . .
C107 C106 H106 118.4 . .
C105 C106 C107 123.2(14) . .
C105 C106 H106 118.4 . .
C19 C18 C5 179.2(15) . .
C42 C37 C36 119.9(12) . .
C38 C37 C36 118.7(13) . .
C38 C37 C42 121.3(12) . .
C119 C120 H120 118.6 . .
C121 C120 C119 122.7(16) . .
C121 C120 H120 118.6 . .
C138 C139 H139 119.9 . .
C138 C139 C140 120.3(15) . .
C140 C139 H139 119.9 . .
C86 C87 H87 121.2 . .
C86 C87 C88 117.7(16) . .
C88 C87 H87 121.2 . .
C83 C88 C87 123.7(15) . .
C83 C88 H88 118.2 . .
C87 C88 H88 118.2 . .
C138 C143 H143 120.8 . .
C142 C143 C138 118.3(15) . .
C142 C143 H143 120.8 . .
C108 O19 Cd6 91.1(7) . .
C118 O22 Cd5 129.2(9) . .
C108 O18 Cd6 88.7(8) . .
C82 O28 Cd6 128.5(10) . 4_455
C142 C141 C144 118.4(14) . .
C140 C141 C142 116.2(14) . .
C140 C141 C144 125.3(14) . .
C111 C112 C113 121.4(14) . .
C111 C112 H112 119.3 . .
C113 C112 H112 119.3 . .
C31 C32 C35 121.7(15) . .
C33 C32 C31 119.3(15) . .
C33 C32 C35 119.1(16) . .
C143 C142 C141 122.9(17) . .
C143 C142 H142 118.6 . .
C141 C142 H142 118.6 . .
C139 C140 H140 118.7 . .
C141 C140 C139 122.6(15) . .
C141 C140 H140 118.7 . .
C144 O26 Cd4 152.9(10) . 2_774
O12 C72 Cd1 65.3(7) . .
O12 C72 O13 121.5(12) . .
O12 C72 C23 115.5(11) . 4_475
O13 C72 Cd1 62.3(7) . .
O13 C72 C23 121.1(12) . 4_475
C23 C72 Cd1 168.4(9) 4_475 .
O16 C60 C57 116.7(13) . .
O16 C60 O17 125.6(13) . .
O17 C60 C57 117.0(13) . .
C109 C110 C111 177.0(14) . 3_645
O26 C144 C141 111.6(14) . .
O27 C144 C141 121.0(15) . .
O27 C144 O26 127.4(15) . .
C50 C70 H70A 109.5 . .
C50 C70 H70B 109.5 . .
C50 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C32 C33 H33 119.8 . .
C32 C33 C34 120.3(16) . .
C34 C33 H33 119.8 . .
Cd6 O24 Cd5 98.5(3) 3_654 3_654
C153 O24 Cd5 89.9(7) . 3_654
C153 O24 Cd6 144.3(8) . 3_654
C60 O16 Cd3 136.0(9) . 2_765
C60 O17 Cd2 138.5(10) . 2_765
C144 O27 Cd5 108.9(10) . 2_774
O24 C153 C150 122.0(11) . .
O25 C153 C150 121.4(11) . .
O25 C153 O24 116.4(10) . .
C79 O3 Cd3 121.2(10) . .
C77 O1 Cd3 125.8(9) . .
C156 O4 Cd4 111.2(8) . .
Cd5 O25 Cd4 99.9(3) 3_654 3_654
C153 O25 Cd5 100.5(7) . 3_654
C153 O25 Cd4 156.2(8) . 3_654
C159 O5 Cd4 126.4(9) . .
C73 O2 Cd3 131.9(12) . .
Cd4 O1W H1WA 60.5 . .
Cd4 O1W H1WB 60.6 . .
H1WA O1W H1WB 107.6 . .
C35 O15 Cd1 115.2(15) . 2_774
O15 C35 C32 113.5(19) . .
O15 C35 O14 132(2) . .
O14 C35 C32 112.7(18) . .
C29 C34 C33 119.9(16) . .
C29 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C156 N4 C154 122.1(13) . .
C156 N4 C155 119.2(13) . .
C154 N4 C155 118.6(12) . .
C79 N1 C81 114.6(14) . .
C79 N1 C80 112.4(15) . .
C80 N1 C81 132.7(16) . .
C77 N3 C76 124.2(14) . .
C77 N3 C78 122.5(14) . .
C78 N3 C76 113.1(12) . .
O1 C77 H77 116.4 . .
N3 C77 O1 127.3(14) . .
N3 C77 H77 116.4 . .
O4 C156 N4 122.6(14) . .
O4 C156 H156 118.7 . .
N4 C156 H156 118.7 . .
N4 C154 H15A 109.5 . .
N4 C154 H15B 109.5 . .
N4 C154 H15C 109.5 . .
H15A C154 H15B 109.5 . .
H15A C154 H15C 109.5 . .
H15B C154 H15C 109.5 . .
N3 C76 H76A 109.5 . .
N3 C76 H76B 109.5 . .
N3 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N3 C78 H78A 109.5 . .
N3 C78 H78B 109.5 . .
N3 C78 H78C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
O3 C79 N1 122.2(16) . .
O3 C79 H79 118.9 . .
N1 C79 H79 118.9 . .
N1 C81 H81A 109.5 . .
N1 C81 H81B 109.5 . .
N1 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
N1 C80 H80A 109.5 . .
N1 C80 H80B 109.5 . .
N1 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C159 N5 C160 123.1(13) . .
C159 N5 C158 122.0(13) . .
C158 N5 C160 114.5(12) . .
O5 C159 N5 125.2(13) . .
O5 C159 H159 117.4 . .
N5 C159 H159 117.4 . .
C74 N2 C75 121.3(18) . .
C73 N2 C74 136(2) . .
C73 N2 C75 103(2) . .
N5 C160 H16A 109.5 . .
N5 C160 H16B 109.5 . .
N5 C160 H16C 109.5 . .
H16A C160 H16B 109.5 . .
H16A C160 H16C 109.5 . .
H16B C160 H16C 109.5 . .
N5 C158 H15D 109.5 . .
N5 C158 H15E 109.5 . .
N5 C158 H15F 109.5 . .
H15D C158 H15E 109.5 . .
H15D C158 H15F 109.5 . .
H15E C158 H15F 109.5 . .
N2 C74 H74A 109.5 . .
N2 C74 H74B 109.5 . .
N2 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O2 C73 H73 120.5 . .
N2 C73 O2 119(2) . .
N2 C73 H73 120.5 . .
N2 C75 H75A 109.5 . .
N2 C75 H75B 109.5 . .
N2 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C35 O14 Cd2 128.8(14) . 2_774
N4 C155 H15G 109.5 . .
N4 C155 H15H 109.5 . .
N4 C155 H15I 109.5 . .
H15G C155 H15H 109.5 . .
H15G C155 H15I 109.5 . .
H15H C155 H15I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd3 O8 2.314(8) .
Cd3 O6 2.255(9) .
Cd3 O16 2.235(9) 2_764
Cd3 O3 2.335(9) .
Cd3 O1 2.253(9) .
Cd3 O2 2.281(12) .
Cd5 O29 2.273(10) 4
Cd5 O21 2.229(10) .
Cd5 O22 2.253(9) .
Cd5 O24 2.562(8) 3_645
Cd5 O27 2.267(10) 2_775
Cd5 O25 2.349(8) 3_645
Cd2 O8 2.436(8) .
Cd2 O10 2.298(10) .
Cd2 O9 2.440(8) .
Cd2 O7 2.264(10) .
Cd2 O17 2.267(11) 2_764
Cd2 O14 2.199(14) 2_775
Cd6 O20 2.204(9) .
Cd6 C108 2.672(13) .
Cd6 O19 2.325(8) .
Cd6 O18 2.380(9) .
Cd6 O28 2.094(10) 4
Cd6 O24 2.372(9) 3_645
Cd4 O23 2.210(9) .
Cd4 O26 2.321(10) 2_775
Cd4 O4 2.272(9) .
Cd4 O25 2.376(9) 3_645
Cd4 O5 2.262(9) .
Cd4 O1W 2.221(12) .
Cd4 H1WA 1.9476 .
Cd4 H1WB 1.9499 .
Cd1 O12 2.452(9) .
Cd1 O9 2.382(9) .
Cd1 O11 2.223(9) .
Cd1 O13 2.385(10) .
Cd1 C16 2.754(15) .
Cd1 C72 2.693(13) .
Cd1 O15 2.207(14) 2_775
O8 C71 1.306(14) .
O12 C72 1.276(14) .
O29 Cd5 2.273(10) 4_455
O29 C82 1.194(17) .
O21 C117 1.251(14) .
O10 C16 1.241(17) .
O9 C71 1.225(14) .
O23 C118 1.202(15) .
O11 C16 1.206(16) .
C48 C49 1.451(16) .
C48 C47 1.379(15) .
C48 C61 1.519(17) .
O20 C117 1.250(14) .
O13 C72 1.286(14) .
C82 C83 1.510(18) .
C82 O28 1.370(17) .
C3 C2 1.382(16) .
C3 C27 1.364(17) .
C3 C4 1.394(16) .
C95 C94 1.364(16) .
C95 C96 1.427(16) .
C95 C109 1.408(16) .
C71 C67 1.425(15) 3_654
O7 C36 1.257(15) .
O6 C36 1.293(14) .
C151 H151 0.9300 .
C151 C150 1.364(16) .
C151 C152 1.366(16) .
C108 C104 1.481(17) .
C108 O19 1.271(14) .
C108 O18 1.270(14) .
C92 C93 1.439(15) .
C92 C91 1.342(16) .
C92 C99 1.499(16) .
C93 C94 1.448(16) .
C93 C101 1.337(15) .
C49 C62 1.465(16) .
C49 C50 1.381(15) .
C67 C71 1.425(15) 3_645
C67 C68 1.368(16) .
C67 C66 1.504(17) .
C104 C103 1.457(16) .
C104 C105 1.394(17) .
C2 C7 1.454(16) .
C2 C1 1.540(17) .
C127 C132 1.358(15) .
C127 C128 1.400(16) .
C127 C126 1.476(16) .
C47 C52 1.420(16) .
C47 C46 1.391(16) .
C52 C53 1.205(16) .
C150 C149 1.350(17) .
C150 C153 1.456(16) .
C131 C132 1.354(16) .
C131 C136 1.408(15) .
C131 C130 1.464(16) .
C62 C63 1.224(15) .
C7 C6 1.453(16) .
C7 C8 1.425(17) .
C40 C41 1.398(18) .
C40 C39 1.37(2) .
C40 C43 1.434(18) .
C5 C6 1.358(16) .
C5 C4 1.446(16) .
C5 C18 1.414(17) .
C6 C17 1.474(15) .
C116 H116 0.9300 .
C116 C115 1.373(19) .
C116 C111 1.343(18) .
C132 C133 1.538(16) .
C36 C37 1.457(17) .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
C98 C94 1.579(17) .
C45 C44 1.453(16) .
C45 C46 1.423(16) .
C45 C50 1.358(15) .
C129 C128 1.426(16) .
C129 C130 1.427(15) .
C129 C145 1.354(16) .
C133 H13A 0.9600 .
C133 H13B 0.9600 .
C133 H13C 0.9600 .
C27 C28 1.164(17) .
C102 H102 0.9300 .
C102 C107 1.233(17) .
C102 C103 1.411(17) .
C57 C58 1.235(17) .
C57 C56 1.42(2) .
C57 C60 1.513(18) .
C90 C89 1.214(15) .
C90 C91 1.508(17) .
C44 C43 1.209(17) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C51 C46 1.548(17) .
C115 H115 0.9300 .
C115 C114 1.395(19) .
C15 H15 0.9300 .
C15 C10 1.347(19) .
C15 C14 1.369(16) .
C68 H68 0.9300 .
C68 C69 1.392(17) .
C136 C137 1.157(15) .
C63 C64 1.413(16) .
C89 C86 1.326(16) .
C138 C137 1.558(18) .
C138 C139 1.283(18) .
C138 C143 1.428(19) .
C128 C134 1.513(16) .
C107 C100 1.458(17) .
C107 C106 1.421(17) .
C152 H152 0.9300 .
C152 C147 1.458(16) .
C103 H103 0.9300 .
C4 C26 1.561(16) .
C126 C125 1.179(16) .
C134 H13D 0.9600 .
C134 H13E 0.9600 .
C134 H13F 0.9600 .
C135 H13G 0.9600 .
C135 H13H 0.9600 .
C135 H13I 0.9600 .
C135 C130 1.558(17) .
C91 C96 1.396(17) .
C64 C65 1.423(17) .
C64 C69 1.349(17) .
C65 H65 0.9300 .
C65 C66 1.337(17) .
C124 H124 0.9300 .
C124 C119 1.476(18) .
C124 C123 1.270(17) .
C54 C53 1.447(17) .
C54 C59 1.384(18) .
C54 C55 1.357(19) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C147 C148 1.391(16) .
C147 C146 1.415(16) .
C100 C101 1.250(16) .
C96 C97 1.570(16) .
C24 H24 0.9300 .
C24 C25 1.455(18) .
C24 C23 1.314(17) .
C117 C114 1.510(18) .
C114 C113 1.424(17) .
C58 H58 0.9300 .
C58 C59 1.400(18) .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C109 C110 1.189(16) .
C42 H42 0.9300 .
C42 C41 1.386(18) .
C42 C37 1.396(18) .
C30 H30 0.9300 .
C30 C29 1.38(2) .
C30 C31 1.39(2) .
C22 H22 0.9300 .
C22 C21 1.403(17) .
C22 C23 1.349(15) .
C119 C118 1.543(19) .
C119 C120 1.38(2) .
C149 H149 0.9300 .
C149 C148 1.339(16) .
C20 C25 1.387(18) .
C20 C19 1.389(16) .
C20 C21 1.349(18) .
C12 H12 0.9300 .
C12 C13 1.38(2) .
C12 C11 1.36(2) .
C148 H148 0.9300 .
C25 H25 0.9300 .
C10 C11 1.53(2) .
C10 C9 1.51(2) .
C145 C146 1.262(16) .
C13 C16 1.64(2) .
C13 C14 1.383(19) .
C121 H121 0.9300 .
C121 C122 1.371(17) .
C121 C120 1.344(19) .
C118 O22 1.245(16) .
C59 H59 0.9300 .
C122 C125 1.445(17) .
C122 C123 1.414(18) .
C111 C112 1.382(17) .
C111 C110 1.463(17) 3_654
C105 H105 0.9300 .
C105 C106 1.279(17) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C69 H69 0.9300 .
C84 H84 0.9300 .
C84 C85 1.503(18) .
C84 C83 1.375(18) .
C50 C70 1.462(16) .
C66 H66 0.9300 .
C41 H41 0.9300 .
C8 C9 1.172(17) .
C29 C28 1.59(2) .
C29 C34 1.337(19) .
C56 H56 0.9300 .
C56 C55 1.40(2) .
C38 H38 0.9300 .
C38 C39 1.47(2) .
C38 C37 1.378(18) .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C113 H113 0.9300 .
C113 C112 1.406(18) .
C19 C18 1.237(16) .
C85 H85 0.9300 .
C85 C86 1.384(19) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C14 H14 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C21 H21 0.9300 .
C31 H31 0.9300 .
C31 C32 1.42(2) .
C83 C88 1.310(19) .
C23 C72 1.466(17) 4_575
C86 C87 1.403(19) .
C39 H39 0.9300 .
C55 H55 0.9300 .
C123 H123 0.9300 .
C106 H106 0.9300 .
C120 H120 0.9300 .
C139 H139 0.9300 .
C139 C140 1.395(19) .
C87 H87 0.9300 .
C87 C88 1.49(2) .
C88 H88 0.9300 .
C143 H143 0.9300 .
C143 C142 1.303(19) .
O28 Cd6 2.094(10) 4_455
C141 C142 1.368(19) .
C141 C140 1.298(19) .
C141 C144 1.497(19) .
C112 H112 0.9300 .
C32 C33 1.35(2) .
C32 C35 1.64(2) .
C142 H142 0.9300 .
C140 H140 0.9300 .
O26 Cd4 2.321(10) 2_774
O26 C144 1.295(17) .
C72 C23 1.466(17) 4_475
C60 O16 1.215(15) .
C60 O17 1.235(16) .
C110 C111 1.463(17) 3_645
C144 O27 1.200(18) .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C33 H33 0.9300 .
C33 C34 1.39(2) .
O24 Cd5 2.562(8) 3_654
O24 Cd6 2.372(9) 3_654
O24 C153 1.286(13) .
O16 Cd3 2.235(9) 2_765
O17 Cd2 2.267(11) 2_765
O27 Cd5 2.267(10) 2_774
C153 O25 1.269(14) .
O3 C79 1.210(17) .
O1 C77 1.248(14) .
O4 C156 1.307(16) .
O25 Cd5 2.349(8) 3_654
O25 Cd4 2.376(9) 3_654
O5 C159 1.164(13) .
O2 C73 1.34(2) .
O1W H1WA 0.8500 .
O1W H1WB 0.8501 .
O15 Cd1 2.207(14) 2_774
O15 C35 1.14(2) .
C35 O14 1.20(2) .
C34 H34 0.9300 .
N4 C156 1.381(17) .
N4 C154 1.51(2) .
N4 C155 1.539(18) .
N1 C79 1.386(18) .
N1 C81 1.67(2) .
N1 C80 1.46(2) .
N3 C77 1.207(15) .
N3 C76 1.59(2) .
N3 C78 1.480(19) .
C77 H77 0.9300 .
C156 H156 0.9300 .
C154 H15A 0.9600 .
C154 H15B 0.9600 .
C154 H15C 0.9600 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 H79 0.9300 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
N5 C159 1.267(15) .
N5 C160 1.59(2) .
N5 C158 1.496(18) .
C159 H159 0.9300 .
N2 C74 1.39(2) .
N2 C73 1.12(2) .
N2 C75 1.73(3) .
C160 H16A 0.9600 .
C160 H16B 0.9600 .
C160 H16C 0.9600 .
C158 H15D 0.9600 .
C158 H15E 0.9600 .
C158 H15F 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C73 H73 0.9300 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
O14 Cd2 2.199(14) 2_774
C155 H15G 0.9600 .
C155 H15H 0.9600 .
C155 H15I 0.9600 .
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_4
Cd3 O8 C71 O9 108.5(13) . .
Cd3 O8 C71 C67 -76.4(14) . 3_654
Cd3 O6 C36 O7 17(2) . .
Cd3 O6 C36 C37 -161.0(8) . .
Cd3 O3 C79 N1 -178.9(11) . .
Cd3 O1 C77 N3 169.4(12) . .
Cd3 O2 C73 N2 -98(2) . .
Cd5 O29 C82 C83 -127.6(11) 4_455 .
Cd5 O29 C82 O28 55(2) 4_455 .
Cd5 O21 C117 O20 -75.2(18) . .
Cd5 O21 C117 C114 105.7(13) . .
Cd5 O24 C153 C150 175.8(11) 3_654 .
Cd5 O24 C153 O25 -8.6(11) 3_654 .
Cd2 O8 C71 O9 -3.7(12) . .
Cd2 O8 C71 C67 171.4(9) . 3_654
Cd2 O10 C16 Cd1 -83.6(11) . .
Cd2 O10 C16 O11 -91.2(19) . .
Cd2 O10 C16 C13 94.5(15) . .
Cd2 O9 C71 O8 3.7(12) . .
Cd2 O9 C71 C67 -171.0(11) . 3_654
Cd2 O7 C36 O6 -8(2) . .
Cd2 O7 C36 C37 169.6(8) . .
Cd6 O20 C117 O21 -6.3(17) . .
Cd6 O20 C117 C114 172.8(10) . .
Cd6 C108 C104 C103 -118(14) . .
Cd6 C108 C104 C105 58(15) . .
Cd6 O24 C153 C150 71.3(17) 3_654 .
Cd6 O24 C153 O25 -113.2(13) 3_654 .
Cd4 O23 C118 C119 -177.9(8) . .
Cd4 O23 C118 O22 0(2) . .
Cd4 O26 C144 C141 160.9(16) 2_774 .
Cd4 O26 C144 O27 -21(4) 2_774 .
Cd4 O4 C156 N4 141.8(11) . .
Cd4 O5 C159 N5 166.7(10) . .
Cd1 O12 C72 O13 -28.2(12) . .
Cd1 O12 C72 C23 167.2(10) . 4_475
Cd1 O9 C71 O8 108.8(12) . .
Cd1 O9 C71 C67 -65.9(15) . 3_654
Cd1 O11 C16 O10 9.3(18) . .
Cd1 O11 C16 C13 -176.5(9) . .
Cd1 O13 C72 O12 29.0(13) . .
Cd1 O13 C72 C23 -167.3(11) . 4_475
Cd1 O15 C35 C32 -177.1(10) 2_774 .
Cd1 O15 C35 O14 17(3) 2_774 .
O8 Cd3 O6 C36 -41.1(12) . .
O8 Cd3 O3 C79 -119.8(12) . .
O8 Cd3 O1 C77 -128.9(10) . .
O8 Cd3 O2 C73 -99(4) . .
O8 Cd2 O10 C16 164.0(14) . .
O8 Cd2 O9 Cd1 -134.9(4) . .
O8 Cd2 O9 C71 -2.1(7) . .
O8 Cd2 O7 C36 26.5(13) . .
O12 Cd1 O9 Cd2 -164.7(3) . .
O12 Cd1 O9 C71 92.3(10) . .
O12 Cd1 O11 C16 -154.6(9) . .
O12 Cd1 O13 C72 -15.2(7) . .
O12 Cd1 C16 O10 -108.3(16) . .
O12 Cd1 C16 O11 63.9(19) . .
O12 Cd1 C16 C13 81(5) . .
O12 Cd1 C72 O13 153.0(12) . .
O12 Cd1 C72 C23 -97(5) . 4_475
O29 Cd5 O21 C117 129.0(12) 4 .
O29 Cd5 O22 C118 21(5) 4 .
O29 C82 C83 C84 15(2) . .
O29 C82 C83 C88 -170.8(14) . .
O29 C82 O28 Cd6 -9(2) . 4_455
O21 Cd5 O22 C118 -171.8(11) . .
O21 C117 C114 C115 -9(2) . .
O21 C117 C114 C113 169.7(12) . .
O10 Cd2 O8 Cd3 147.0(3) . .
O10 Cd2 O8 C71 -72.9(7) . .
O10 Cd2 O9 Cd1 -38.6(3) . .
O10 Cd2 O9 C71 94.2(8) . .
O10 Cd2 O7 C36 141.8(16) . .
O9 Cd2 O8 Cd3 -138.1(4) . .
O9 Cd2 O8 C71 2.0(7) . .
O9 Cd2 O10 C16 110.7(14) . .
O9 Cd2 O7 C36 80.8(12) . .
O9 Cd1 O12 C72 -156.2(8) . .
O9 Cd1 O11 C16 0.1(10) . .
O9 Cd1 O13 C72 -0.1(10) . .
O9 Cd1 C16 O10 7.9(8) . .
O9 Cd1 C16 O11 -179.9(9) . .
O9 Cd1 C16 C13 -163(5) . .
O9 Cd1 C72 O12 27.0(9) . .
O9 Cd1 C72 O13 179.9(6) . .
O9 Cd1 C72 C23 -70(5) . 4_475
O23 Cd4 O4 C156 -6(3) . .
O23 Cd4 O5 C159 -26.0(11) . .
O23 C118 O22 Cd5 -18(2) . .
O11 Cd1 O12 C72 2.2(11) . .
O11 Cd1 O9 Cd2 29.5(4) . .
O11 Cd1 O9 C71 -73.5(11) . .
O11 Cd1 O13 C72 157.3(8) . .
O11 Cd1 C16 O10 -172.2(15) . .
O11 Cd1 C16 C13 17(5) . .
O11 Cd1 C72 O12 -178.6(7) . .
O11 Cd1 C72 O13 -25.6(8) . .
O11 Cd1 C72 C23 84(5) . 4_475
C48 C49 C62 C63 -136(18) . .
C48 C49 C50 C45 -0.9(19) . .
C48 C49 C50 C70 -176.9(12) . .
C48 C47 C52 C53 138(100) . .
C48 C47 C46 C45 -7(2) . .
C48 C47 C46 C51 -179.8(12) . .
O20 Cd6 C108 C104 101(14) . .
O20 Cd6 C108 O19 -10.5(10) . .
O20 Cd6 C108 O18 175.7(7) . .
O20 Cd6 O19 C108 171.2(8) . .
O20 Cd6 O18 C108 -7.6(12) . .
O20 C117 C114 C115 171.9(13) . .
O20 C117 C114 C113 -9.5(19) . .
O13 Cd1 O12 C72 15.4(7) . .
O13 Cd1 O9 Cd2 -177.1(4) . .
O13 Cd1 O9 C71 80.0(12) . .
O13 Cd1 O11 C16 -165.3(9) . .
O13 Cd1 C16 O10 -156.0(7) . .
O13 Cd1 C16 O11 16.2(10) . .
O13 Cd1 C16 C13 33(5) . .
O13 Cd1 C72 O12 -153.0(12) . .
O13 Cd1 C72 C23 110(5) . 4_475
C82 C83 C88 C87 -168.8(13) . .
C3 C2 C7 C6 1(2) . .
C3 C2 C7 C8 -175.7(12) . .
C3 C27 C28 C29 -174(14) . .
C95 C109 C110 C111 -28(42) . 3_645
C71 C67 C68 C69 176.3(13) 3_645 .
C71 C67 C66 C65 -175.8(13) 3_645 .
O7 Cd2 O8 Cd3 -43.5(4) . .
O7 Cd2 O8 C71 96.6(7) . .
O7 Cd2 O10 C16 48(2) . .
O7 Cd2 O9 Cd1 130.9(3) . .
O7 Cd2 O9 C71 -96.3(8) . .
O7 C36 C37 C42 177.8(12) . .
O7 C36 C37 C38 -0.9(18) . .
O6 Cd3 O8 Cd2 46.1(3) . .
O6 Cd3 O8 C71 -61.9(11) . .
O6 Cd3 O3 C79 15(2) . .
O6 Cd3 O1 C77 -31.5(10) . .
O6 Cd3 O2 C73 -8.3(17) . .
O6 C36 C37 C42 -4.4(18) . .
O6 C36 C37 C38 176.9(12) . .
C151 C150 C149 C148 -1(2) . .
C151 C150 C153 O24 -5.3(18) . .
C151 C150 C153 O25 179.4(12) . .
C151 C152 C147 C148 -2.8(17) . .
C151 C152 C147 C146 172.1(11) . .
C108 Cd6 O20 C117 171.9(9) . .
C108 C104 C103 C102 -179.9(12) . .
C108 C104 C105 C106 -177.5(14) . .
C92 C93 C94 C95 -7(2) . .
C92 C93 C94 C98 177.1(11) . .
C92 C93 C101 C100 130(8) . .
C92 C91 C96 C95 -8(2) . .
C92 C91 C96 C97 171.3(13) . .
C93 C92 C91 C90 -171.9(11) . .
C93 C92 C91 C96 9(2) . .
C49 C48 C47 C52 178.5(12) . .
C49 C48 C47 C46 7.0(19) . .
C49 C62 C63 C64 -90(22) . .
C67 C68 C69 C64 -2(2) . .
C104 C108 O19 Cd6 -175.9(12) . .
C104 C108 O18 Cd6 176.0(11) . .
C104 C105 C106 C107 -5(2) . .
C2 C3 C27 C28 155(20) . .
C2 C3 C4 C5 1(2) . .
C2 C3 C4 C26 177.9(12) . .
C2 C7 C6 C5 -5.3(19) . .
C2 C7 C6 C17 -179.3(12) . .
C2 C7 C8 C9 -133(100) . .
C127 C126 C125 C122 -30(21) . .
C47 C48 C49 C62 173.6(12) . .
C47 C48 C49 C50 -3.2(19) . .
C47 C52 C53 C54 -105(100) . .
C52 C47 C46 C45 -178.4(13) . .
C52 C47 C46 C51 9(2) . .
C150 C151 C152 C147 4.3(18) . .
C150 C149 C148 C147 2(2) . .
C150 C153 O25 Cd5 -174.9(10) . 3_654
C150 C153 O25 Cd4 37(3) . 3_654
C131 C136 C137 C138 1(36) . .
C62 C49 C50 C45 -177.7(12) . .
C62 C49 C50 C70 6.3(19) . .
C62 C63 C64 C65 -86(11) . .
C62 C63 C64 C69 101(11) . .
C7 C8 C9 C10 -95(100) . .
C6 C7 C8 C9 51(100) . .
C6 C5 C4 C3 -6(2) . .
C6 C5 C4 C26 177.2(12) . .
C6 C5 C18 C19 34(100) . .
C116 C115 C114 C117 175.3(13) . .
C116 C115 C114 C113 -3(2) . .
C116 C111 C112 C113 -8(2) . .
C132 C127 C128 C129 0(2) . .
C132 C127 C128 C134 177.8(12) . .
C132 C127 C126 C125 -76(15) . .
C132 C131 C136 C137 163(17) . .
C132 C131 C130 C129 -2.4(19) . .
C132 C131 C130 C135 -176.9(13) . .
C45 C44 C43 C40 101(13) . .
C129 C145 C146 C147 -29(48) . .
C27 C3 C2 C7 178.9(13) . .
C27 C3 C2 C1 -2(2) . .
C27 C3 C4 C5 -176.4(13) . .
C27 C3 C4 C26 1(2) . .
C102 C107 C100 C101 -116(8) . .
C102 C107 C106 C105 9(2) . .
C57 C58 C59 C54 8(2) . .
C57 C56 C55 C54 7(2) . .
C57 C60 O16 Cd3 -174.3(8) . 2_765
C57 C60 O17 Cd2 174.8(9) . 2_765
C90 C89 C86 C85 30(9) . .
C90 C89 C86 C87 -146(8) . .
C90 C91 C96 C95 172.9(12) . .
C90 C91 C96 C97 -8.2(19) . .
C94 C95 C96 C91 -1(2) . .
C94 C95 C96 C97 -179.7(12) . .
C94 C95 C109 C110 22(17) . .
C94 C93 C101 C100 -52(9) . .
C44 C45 C46 C47 -178.0(13) . .
C44 C45 C46 C51 -5.3(19) . .
C44 C45 C50 C49 -178.1(12) . .
C44 C45 C50 C70 -2.1(19) . .
C115 C116 C111 C112 3(2) . .
C115 C116 C111 C110 177.4(14) . 3_654
C115 C114 C113 C112 -1(2) . .
C15 C10 C11 C12 20(2) . .
C15 C10 C9 C8 -42(11) . .
C68 C67 C66 C65 4.0(19) . .
C136 C131 C132 C127 178.6(13) . .
C136 C131 C132 C133 0(2) . .
C136 C131 C130 C129 -177.9(12) . .
C136 C131 C130 C135 7.6(18) . .
C63 C64 C65 C66 -179.7(14) . .
C63 C64 C69 C68 -179.2(13) . .
C89 C90 C91 C92 89(12) . .
C89 C90 C91 C96 -91(11) . .
C89 C86 C87 C88 -178.8(12) . .
C138 C139 C140 C141 -7(2) . .
C138 C143 C142 C141 16(3) . .
C128 C127 C132 C131 -2(2) . .
C128 C127 C132 C133 176.5(12) . .
C128 C127 C126 C125 102(15) . .
C128 C129 C130 C131 0.0(18) . .
C128 C129 C130 C135 174.6(12) . .
C128 C129 C145 C146 -5(27) . .
C107 C102 C103 C104 1(2) . .
C107 C100 C101 C93 -3(15) . .
C152 C151 C150 C149 -3(2) . .
C152 C151 C150 C153 -176.8(11) . .
C152 C147 C148 C149 -0.4(18) . .
C152 C147 C146 C145 -78(28) . .
C103 C104 C105 C106 -1(2) . .
C103 C102 C107 C100 171.2(13) . .
C103 C102 C107 C106 -7(2) . .
C4 C3 C2 C7 1(2) . .
C4 C3 C2 C1 -179.3(13) . .
C4 C3 C27 C28 -27(21) . .
C4 C5 C6 C7 7.6(19) . .
C4 C5 C6 C17 -178.4(12) . .
C4 C5 C18 C19 -160(100) . .
C126 C127 C132 C131 175.6(13) . .
C126 C127 C132 C133 -5(2) . .
C126 C127 C128 C129 -178.3(12) . .
C126 C127 C128 C134 -0.3(19) . .
C91 C92 C93 C94 -1.7(19) . .
C91 C92 C93 C101 176.5(13) . .
C91 C90 C89 C86 -18(18) . .
C64 C65 C66 C67 1(2) . .
C65 C64 C69 C68 8(2) . .
C124 C119 C118 O23 -178.9(12) . .
C124 C119 C118 O22 3.1(18) . .
C124 C119 C120 C121 1(2) . .
C130 C131 C132 C127 4(2) . .
C130 C131 C132 C133 -175.2(12) . .
C130 C131 C136 C137 -22(18) . .
C130 C129 C128 C127 1.3(19) . .
C130 C129 C128 C134 -176.8(11) . .
C130 C129 C145 C146 169(26) . .
C100 C107 C106 C105 -168.8(14) . .
C46 C47 C52 C53 -51(100) . .
C46 C45 C44 C43 -156(7) . .
C46 C45 C50 C49 1.1(19) . .
C46 C45 C50 C70 177.0(13) . .
C96 C95 C94 C93 8(2) . .
C96 C95 C94 C98 -176.1(11) . .
C96 C95 C109 C110 -165(16) . .
C117 C114 C113 C112 179.9(12) . .
C114 C113 C112 C111 7(2) . .
C58 C57 C56 C55 -1(2) . .
C58 C57 C60 O16 -12(2) . .
C58 C57 C60 O17 177.3(14) . .
C109 C95 C94 C93 -179.4(13) . .
C109 C95 C94 C98 -3(2) . .
C109 C95 C96 C91 -173.9(13) . .
C109 C95 C96 C97 7.1(19) . .
C30 C29 C28 C27 -120(10) . .
C30 C29 C34 C33 1(2) . .
C30 C31 C32 C33 2(2) . .
C30 C31 C32 C35 -179.3(15) . .
C53 C54 C59 C58 -179.0(13) . .
C53 C54 C55 C56 172.0(13) . .
C119 C124 C123 C122 6(2) . .
C119 C118 O22 Cd5 159.8(8) . .
C149 C150 C153 O24 -179.6(12) . .
C149 C150 C153 O25 5.1(19) . .
C20 C19 C18 C5 -148(100) . .
C137 C138 C139 C140 -176.1(13) . .
C137 C138 C143 C142 171.2(14) . .
C12 C13 C16 Cd1 -41(6) . .
C12 C13 C16 O10 148.8(15) . .
C12 C13 C16 O11 -26(2) . .
C12 C13 C14 C15 11(2) . .
C148 C147 C146 C145 97(28) . .
C25 C24 C23 C22 7.5(19) . .
C25 C24 C23 C72 -164.6(12) . 4_575
C25 C20 C19 C18 -102(8) . .
C25 C20 C21 C22 6(2) . .
C10 C15 C14 C13 1(2) . .
C145 C129 C128 C127 176.1(13) . .
C145 C129 C128 C134 -2(2) . .
C145 C129 C130 C131 -175.1(12) . .
C145 C129 C130 C135 -0.4(19) . .
C13 C12 C11 C10 -10(3) . .
C121 C122 C125 C126 -161(8) . .
C121 C122 C123 C124 -4(2) . .
C118 C119 C120 C121 179.1(13) . .
C59 C54 C53 C52 -157(7) . .
C59 C54 C55 C56 -5(2) . .
C122 C121 C120 C119 0(2) . .
C111 C116 C115 C114 3(2) . .
C16 Cd1 O12 C72 -39.5(19) . .
C16 Cd1 O9 Cd2 29.6(4) . .
C16 Cd1 O9 C71 -73.4(11) . .
C16 Cd1 O13 C72 150.4(7) . .
C16 Cd1 C72 O12 164.7(7) . .
C16 Cd1 C72 O13 -42.3(10) . .
C16 Cd1 C72 C23 68(5) . 4_475
C16 C13 C14 C15 -178.2(11) . .
C105 C104 C103 C102 3.6(18) . .
C11 C12 C13 C16 -176.3(16) . .
C11 C12 C13 C14 -5(3) . .
C11 C10 C9 C8 155(10) . .
C69 C64 C65 C66 -7(2) . .
C84 C85 C86 C89 -176.2(12) . .
C84 C85 C86 C87 0.6(19) . .
C84 C83 C88 C87 6(2) . .
C50 C49 C62 C63 41(19) . .
C50 C45 C44 C43 23(8) . .
C50 C45 C46 C47 3(2) . .
C50 C45 C46 C51 175.6(12) . .
C125 C122 C123 C124 173.7(12) . .
C66 C67 C68 C69 -3.4(18) . .
C41 C40 C39 C38 -4(2) . .
C41 C40 C43 C44 173(11) . .
C41 C42 C37 C36 176.5(12) . .
C41 C42 C37 C38 -5(2) . .
C8 C7 C6 C5 171.1(12) . .
C8 C7 C6 C17 -2.9(19) . .
C29 C30 C31 C32 -6(2) . .
C56 C57 C58 C59 -6(2) . .
C56 C57 C60 O16 173.9(13) . .
C56 C57 C60 O17 3(2) . .
C99 C92 C93 C94 -175.9(12) . .
C99 C92 C93 C101 2.3(19) . .
C99 C92 C91 C90 2(2) . .
C99 C92 C91 C96 -177.5(13) . .
C1 C2 C7 C6 -178.6(12) . .
C1 C2 C7 C8 5.0(19) . .
C19 C20 C25 C24 170.0(13) . .
C19 C20 C21 C22 -172.4(12) . .
C85 C84 C83 C82 174.9(12) . .
C85 C84 C83 C88 0(2) . .
C85 C86 C87 C88 4(2) . .
C61 C48 C49 C62 -4.0(18) . .
C61 C48 C49 C50 179.1(12) . .
C61 C48 C47 C52 -4(2) . .
C61 C48 C47 C46 -175.5(13) . .
C14 C15 C10 C11 -17(2) . .
C14 C15 C10 C9 -179.2(12) . .
C14 C13 C16 Cd1 148(5) . .
C14 C13 C16 O10 -22.2(19) . .
C14 C13 C16 O11 163.0(13) . .
C101 C93 C94 C95 175.2(13) . .
C101 C93 C94 C98 -1.1(19) . .
C146 C147 C148 C149 -175.1(12) . .
C21 C22 C23 C24 -10(2) . .
C21 C22 C23 C72 161.5(12) . 4_575
C21 C20 C25 C24 -8(2) . .
C21 C20 C19 C18 76(8) . .
C31 C30 C29 C28 -168.9(13) . .
C31 C30 C29 C34 4(2) . .
C31 C32 C33 C34 4(3) . .
C31 C32 C35 O15 5(3) . .
C31 C32 C35 O14 173.8(17) . .
C83 C82 O28 Cd6 173.8(8) . 4_455
C83 C84 C85 C86 -3.2(19) . .
C28 C29 C34 C33 174.4(14) . .
C23 C24 C25 C20 2(2) . .
C23 C22 C21 C20 3(2) . .
C86 C87 C88 C83 -8(2) . .
C39 C40 C41 C42 1(2) . .
C39 C40 C43 C44 -11(12) . .
C39 C38 C37 C36 -179.3(12) . .
C39 C38 C37 C42 2.0(19) . .
C43 C40 C41 C42 176.3(12) . .
C43 C40 C39 C38 -179.2(13) . .
C55 C54 C53 C52 26(9) . .
C55 C54 C59 C58 -2(2) . .
C9 C10 C11 C12 -176.5(15) . .
C123 C124 C119 C118 178.1(12) . .
C123 C124 C119 C120 -3.8(19) . .
C123 C122 C125 C126 21(9) . .
C106 C107 C100 C101 62(9) . .
C18 C5 C6 C7 172.7(12) . .
C18 C5 C6 C17 -13(2) . .
C18 C5 C4 C3 -171.1(13) . .
C18 C5 C4 C26 11.9(18) . .
C37 C42 C41 C40 3(2) . .
C37 C38 C39 C40 2(2) . .
C120 C119 C118 O23 3(2) . .
C120 C119 C118 O22 -174.8(12) . .
C120 C121 C122 C125 -176.8(12) . .
C120 C121 C122 C123 1.4(19) . .
C139 C138 C137 C136 -134(21) . .
C139 C138 C143 C142 -17(2) . .
C143 C138 C137 C136 37(22) . .
C143 C138 C139 C140 12(2) . .
O19 Cd6 O20 C117 166.8(9) . .
O19 Cd6 C108 C104 111(14) . .
O19 Cd6 C108 O18 -173.7(13) . .
O19 Cd6 O18 C108 3.6(8) . .
O19 C108 C104 C103 -9(2) . .
O19 C108 C104 C105 166.8(13) . .
O19 C108 O18 Cd6 -6.5(14) . .
O22 Cd5 O21 C117 -50.1(12) . .
O18 Cd6 O20 C117 176.2(8) . .
O18 Cd6 C108 C104 -75(14) . .
O18 Cd6 C108 O19 173.7(13) . .
O18 Cd6 O19 C108 -3.6(8) . .
O18 C108 C104 C103 168.2(12) . .
O18 C108 C104 C105 -16(2) . .
O18 C108 O19 Cd6 6.7(14) . .
O28 Cd6 O20 C117 -28.7(10) 4 .
O28 Cd6 C108 C104 -60(14) 4 .
O28 Cd6 C108 O19 -170.8(7) 4 .
O28 Cd6 C108 O18 15.4(9) 4 .
O28 Cd6 O19 C108 13.8(11) 4 .
O28 Cd6 O18 C108 -166.0(8) 4 .
O28 C82 C83 C84 -167.9(12) . .
O28 C82 C83 C88 7(2) . .
C141 C144 O27 Cd5 157.2(12) . 2_774
C32 C33 C34 C29 -6(3) . .
C32 C35 O14 Cd2 119.4(15) . 2_774
C142 C141 C140 C139 5(2) . .
C142 C141 C144 O26 -178.8(14) . .
C142 C141 C144 O27 3(2) . .
C140 C141 C142 C143 -10(2) . .
C140 C141 C144 O26 5(2) . .
C140 C141 C144 O27 -173.7(17) . .
O26 Cd4 O23 C118 61.2(13) 2_775 .
O26 Cd4 O4 C156 -36.5(9) 2_775 .
O26 Cd4 O5 C159 -131(3) 2_775 .
O26 C144 O27 Cd5 -21(2) . 2_774
C72 Cd1 O9 Cd2 -177.1(3) . .
C72 Cd1 O9 C71 79.9(11) . .
C72 Cd1 O11 C16 -153.4(9) . .
C72 Cd1 C16 O10 -135.2(8) . .
C72 Cd1 C16 O11 37.0(12) . .
C72 Cd1 C16 C13 54(5) . .
C60 C57 C58 C59 179.8(12) . .
C60 C57 C56 C55 173.3(13) . .
C110 C111 C112 C113 177.3(12) 3_654 .
C144 C141 C142 C143 173.5(15) . .
C144 C141 C140 C139 -178.9(15) . .
C33 C32 C35 O15 -176.1(18) . .
C33 C32 C35 O14 -7(3) . .
O24 Cd5 O21 C117 46.1(12) 3_645 .
O24 Cd5 O22 C118 105.6(11) 3_645 .
O24 Cd6 O20 C117 73.8(9) 3_645 .
O24 Cd6 C108 C104 -169(14) 3_645 .
O24 Cd6 C108 O19 79.6(8) 3_645 .
O24 Cd6 C108 O18 -94.1(8) 3_645 .
O24 Cd6 O19 C108 -103.7(8) 3_645 .
O24 Cd6 O18 C108 91.0(8) 3_645 .
O24 C153 O25 Cd5 9.6(12) . 3_654
O24 C153 O25 Cd4 -138.9(15) . 3_654
O16 Cd3 O8 Cd2 -53.6(3) 2_764 .
O16 Cd3 O8 C71 -161.5(11) 2_764 .
O16 Cd3 O6 C36 54.2(12) 2_764 .
O16 Cd3 O3 C79 146.1(12) 2_764 .
O16 Cd3 O1 C77 127(4) 2_764 .
O16 Cd3 O2 C73 90.7(17) 2_764 .
O16 C60 O17 Cd2 5(3) . 2_765
O17 Cd2 O8 Cd3 52.2(4) 2_764 .
O17 Cd2 O8 C71 -167.7(7) 2_764 .
O17 Cd2 O10 C16 -105.9(14) 2_764 .
O17 Cd2 O9 Cd1 -117.7(5) 2_764 .
O17 Cd2 O9 C71 15.1(10) 2_764 .
O17 Cd2 O7 C36 -64.7(13) 2_764 .
O17 C60 O16 Cd3 -4(2) . 2_765
O27 Cd5 O21 C117 -147.4(12) 2_775 .
O27 Cd5 O22 C118 -66.6(11) 2_775 .
C153 C150 C149 C148 173.5(12) . .
O3 Cd3 O8 Cd2 -142.6(3) . .
O3 Cd3 O8 C71 109.5(11) . .
O3 Cd3 O6 C36 -175.1(14) . .
O3 Cd3 O1 C77 139.7(11) . .
O3 Cd3 O2 C73 179.5(17) . .
O1 Cd3 O8 Cd2 131.5(3) . .
O1 Cd3 O8 C71 23.6(11) . .
O1 Cd3 O6 C36 -127.7(12) . .
O1 Cd3 O3 C79 -32.7(12) . .
O1 Cd3 O2 C73 -94.4(17) . .
O4 Cd4 O23 C118 31(3) . .
O4 Cd4 O5 C159 158.9(11) . .
O25 Cd5 O21 C117 41.2(14) 3_645 .
O25 Cd5 O22 C118 53.7(11) 3_645 .
O25 Cd4 O23 C118 -24.5(13) 3_645 .
O25 Cd4 O4 C156 50.2(9) 3_645 .
O25 Cd4 O5 C159 -118.1(11) 3_645 .
O5 Cd4 O23 C118 -113.2(13) . .
O5 Cd4 O4 C156 138.0(9) . .
O2 Cd3 O8 Cd2 136(4) . .
O2 Cd3 O8 C71 28(4) . .
O2 Cd3 O6 C36 144.4(12) . .
O2 Cd3 O3 C79 54.8(12) . .
O2 Cd3 O1 C77 51.5(11) . .
O1W Cd4 O23 C118 156.4(13) . .
O1W Cd4 O4 C156 -131.4(9) . .
O1W Cd4 O5 C159 67.9(11) . .
O15 Cd1 O12 C72 117.5(8) 2_775 .
O15 Cd1 O9 Cd2 -71.5(4) 2_775 .
O15 Cd1 O9 C71 -174.5(11) 2_775 .
O15 Cd1 O11 C16 92.5(10) 2_775 .
O15 Cd1 O13 C72 -100.9(8) 2_775 .
O15 Cd1 C16 O10 95.1(9) 2_775 .
O15 Cd1 C16 O11 -92.7(10) 2_775 .
O15 Cd1 C16 C13 -76(5) 2_775 .
O15 Cd1 C72 O12 -66.9(8) 2_775 .
O15 Cd1 C72 O13 86.1(8) 2_775 .
O15 Cd1 C72 C23 -164(5) 2_775 4_475
O15 C35 O14 Cd2 -75(3) . 2_774
C35 C32 C33 C34 -174.8(15) . .
C34 C29 C28 C27 67(10) . .
C154 N4 C156 O4 5(2) . .
C76 N3 C77 O1 171.9(13) . .
C78 N3 C77 O1 -12(2) . .
C81 N1 C79 O3 -175.3(16) . .
C80 N1 C79 O3 10(2) . .
C160 N5 C159 O5 177.1(14) . .
C158 N5 C159 O5 5(2) . .
C74 N2 C73 O2 -3(4) . .
C75 N2 C73 O2 -178(2) . .
O14 Cd2 O8 Cd3 -141.9(6) 2_775 .
O14 Cd2 O8 C71 -1.8(10) 2_775 .
O14 Cd2 O10 C16 22.6(14) 2_775 .
O14 Cd2 O9 Cd1 42.6(4) 2_775 .
O14 Cd2 O9 C71 175.4(8) 2_775 .
O14 Cd2 O7 C36 166.4(13) 2_775 .
C155 N4 C156 O4 -177.1(12) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.261 0.161 3767 1344 ' '
2 0.036 0.825 0.661 3763 1344 ' '
