#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:32:50 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/14/7231400.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_7231400
loop_
_publ_author_name
'Sensharma, Debobroto'
'Wix, Paul'
'Kathalikkattil, Amal Cherian'
'Schmitt, Wolfgang'
_publ_section_title
;
 Passing it up the ranks: hierarchical ion-size dependent supramolecular
 response in 1D coordination polymers
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5127
_journal_paper_doi               10.1039/C8CE01211C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C45 H28 Cd N6 O6, C3 H7 N O'
_chemical_formula_sum            'C48 H35 Cd N7 O7'
_chemical_formula_weight         934.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-08 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.546(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.281(3)
_cell_length_b                   17.516(3)
_cell_length_c                   30.291(4)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.395
_cell_measurement_theta_min      2.33
_cell_volume                     8492(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'DUO Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            73384
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_min         1.163
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0903 before and 0.0697 after correction. The Ratio of minimum to maximum transmission is 0.6710. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.873
_refine_diff_density_min         -2.420
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         15578
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.1267
_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)+(0.0001P)²+193.1297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10040
_reflns_number_total             15578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01211c2.cif
_cod_data_source_block           mo_ack017c_0m
_cod_depositor_comments
'Adding full bibliography for 7231397--7231400.cif.'
_cod_database_code               7231400
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.919
_shelx_estimated_absorpt_t_min   0.846
_olex2_refinement_description
;
1. Others
 Fixed Sof: O14(0.5) O14A(0.5) H94A(0.5) H94B(0.5) H94C(0.5) H94(0.5)
 H96A(0.5) H96B(0.5) H96C(0.5) H96(0.5) O15(0.5) N15(0.5) C1A(0.5) H1A(0.5)
 C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5)
 O13(0.25) C1D(0.25) H1D(0.25) N13(0.25) C1E(0.25) H1EA(0.25) H1EB(0.25)
 H1EC(0.25) C1F(0.25) H1FA(0.25) H1FB(0.25) H1FC(0.25) O16(0.25) C1G(0.25)
 H1G(0.25) N16(0.25) C1H(0.25) H1HA(0.25) H1HB(0.25) H1HC(0.25) C1I(0.25)
 H1IA(0.25) H1IB(0.25) H1IC(0.25)
 Fixed Uiso: H6(0.087) H1(0.055) H2(0.081) H3(0.059) H4(0.05) H10(0.09)
 H11(0.094) H12(0.068) H13(0.059) H15(0.121) H16(0.122) H17(0.137) H18(0.098)
 H21(0.05) H22(0.051) H24(0.056) H25(0.056) H27(0.055) H29(0.049) H31(0.05)
 H33(0.05) H34(0.055) H36(0.06) H37(0.053) H40(0.048) H41(0.048) H43(0.052)
 H44(0.051) H9(0.085) H46(0.055) H47(0.057) H48(0.06) H49(0.057) H55(0.056)
 H56(0.067) H57(0.064) H58(0.057) H60(0.074) H61(0.062) H62(0.076) H63(0.054)
 H66(0.055) H67(0.055) H69(0.051) H70(0.055) H72(0.057) H74(0.06) H76(0.052)
 H78(0.049) H79(0.051) H81(0.093) H82(0.102) H85(0.058) H86(0.06) H88(0.059)
 H89(0.061) H94A(0.13) H94B(0.13) H94C(0.13) H94(0.13) H95A(0.099) H95B(0.099)
 H95C(0.099) H96A(0.131) H96B(0.131) H96C(0.131) H96(0.131) H1A(0.08)
 H1BA(0.139) H1BB(0.139) H1BC(0.139) H1CA(0.148) H1CB(0.148) H1CC(0.148)
 H1D(0.065) H1EA(0.093) H1EB(0.093) H1EC(0.093) H1FA(0.091) H1FB(0.091)
 H1FC(0.091) H1G(0.071) H1HA(0.086) H1HB(0.086) H1HC(0.086) H1IA(0.105)
 H1IB(0.105) H1IC(0.105) H25A(0.055) H24A(0.054) H22A(0.052) H21A(0.05)
 Fixed X: H6(0.099156) H1(-0.091814) H2(-0.214474) H3(-0.207089) H4(-0.077621)
 H10(0.376442) H11(0.481787) H12(0.441661) H13(0.305178) H15(0.330396)
 H16(0.223329) H17(0.085409) H18(0.055815) H21(0.19501) H22(0.194455)
 H24(0.103977) H25(0.096323) H27(0.116074) H29(0.106514) H31(0.115187)
 H33(0.045685) H34(0.057113) H36(0.193035) H37(0.183164) H40(0.173007)
 H41(0.182581) H43(0.05464) H44(0.050741) H9(0.63567) H46(0.451952)
 H47(0.309394) H48(0.256779) H49(0.349548) H55(0.792643) H56(0.92836)
 H57(0.949763) H58(0.840437) H60(0.613868) H61(0.473415) H62(0.369352)
 H63(0.405285) H66(0.564413) H67(0.554517) H69(0.728998) H70(0.73731)
 H72(0.632178) H74(0.622417) H76(0.636103) H78(0.703348) H79(0.712176)
 H81(0.573308) H82(0.558362) H85(0.680046) H86(0.67412) H88(0.566481)
 H89(0.572611) H94A(0.075513) H94B(0.106021) H94C(0.025956) H94(0.081429)
 H95A(0.061679) H95B(0.134154) H95C(0.156185) H96A(0.251764) H96B(0.189176)
 H96C(0.198408) H96(0.230334) H1A(-0.087445) H1BA(0.122525) H1BB(0.104206)
 H1BC(0.115902) H1CA(-0.070133) H1CB(-0.091064) H1CC(-0.011364) H1D(0.249671)
 H1EA(0.412705) H1EB(0.443905) H1EC(0.484495) H1FA(0.353418) H1FB(0.407865)
 H1FC(0.448432) H1G(0.463473) H1HA(0.258502) H1HB(0.267149) H1HC(0.216926)
 H1IA(0.388399) H1IB(0.325305) H1IC(0.289893) H25A(0.057739) H24A(0.052668)
 H22A(0.148577) H21A(0.159433)
 Fixed Y: H6(0.796686) H1(0.372622) H2(0.398009) H3(0.422263) H4(0.421764)
 H10(0.37166) H11(0.336864) H12(0.304843) H13(0.302363) H15(0.481729)
 H16(0.492854) H17(0.471282) H18(0.428838) H21(0.652204) H22(0.762055)
 H24(0.648664) H25(0.533734) H27(0.862464) H29(0.979133) H31(0.748456)
 H33(0.765361) H34(0.759798) H36(0.954024) H37(0.959449) H40(1.065847)
 H41(1.180645) H43(1.082672) H44(0.96898) H9(0.6803) H46(0.128644)
 H47(0.118388) H48(0.114345) H49(0.118576) H55(0.138081) H56(0.173747)
 H57(0.201093) H58(0.19141) H60(0.068212) H61(0.048673) H62(0.054773)
 H63(0.081275) H66(0.424338) H67(0.53651) H69(0.456137) H70(0.343702)
 H72(0.65108) H74(0.754891) H76(0.524763) H78(0.762059) H79(0.8805)
 H81(0.969059) H82(0.846938) H85(0.736306) H86(0.733075) H88(0.523654)
 H89(0.528755) H94A(0.922174) H94B(0.983923) H94C(0.932053) H94(0.992606)
 H95A(0.789431) H95B(0.771022) H95C(0.780444) H96A(0.885221) H96B(0.885904)
 H96C(0.960187) H96(0.958378) H1A(0.639403) H1BA(0.653736) H1BB(0.706086)
 H1BC(0.615895) H1CA(0.681701) H1CB(0.597078) H1CC(0.611953) H1D(0.291618)
 H1EA(0.275381) H1EB(0.202567) H1EC(0.284581) H1FA(0.256496) H1FB(0.33048)
 H1FC(0.247262) H1G(0.277642) H1HA(0.21069) H1HB(0.301101) H1HC(0.267271)
 H1IA(0.246621) H1IB(0.179815) H1IC(0.262223) H25A(0.546312) H24A(0.656575)
 H22A(0.759028) H21A(0.643543)
 Fixed Z: H6(1.040244) H1(0.597337) H2(0.5472) H3(0.471004) H4(0.44987)
 H10(0.52828) H11(0.59099) H12(0.657635) H13(0.662471) H15(0.363467)
 H16(0.300417) H17(0.307153) H18(0.376303) H21(0.62294) H22(0.664445)
 H24(0.759271) H25(0.717088) H27(0.683069) H29(0.797274) H31(0.798166)
 H33(0.85647) H34(0.934274) H36(0.94712) H37(0.869505) H40(0.763419)
 H41(0.725235) H43(0.611914) H44(0.649621) H9(1.10001) H46(0.707908)
 H47(0.683425) H48(0.605904) H49(0.555996) H55(0.532751) H56(0.568874)
 H57(0.646815) H58(0.683949) H60(0.372342) H61(0.339034) H62(0.381809)
 H63(0.458635) H66(0.6684) H67(0.707724) H69(0.809441) H70(0.770894)
 H72(0.738879) H74(0.85734) H76(0.850615) H78(0.728025) H79(0.696827)
 H81(0.782791) H82(0.810259) H85(0.926978) H86(1.003327) H88(0.985557)
 H89(0.909365) H94A(0.492896) H94B(0.531343) H94C(0.533549) H94(0.535007)
 H95A(0.52898) H95B(0.570912) H95C(0.521835) H96A(0.578019) H96B(0.613059)
 H96C(0.583596) H96(0.584092) H1A(0.294184) H1BA(0.293688) H1BB(0.249682)
 H1BC(0.245077) H1CA(0.203895) H1CB(0.218404) H1CC(0.195526) H1D(0.407464)
 H1EA(0.349651) H1EB(0.380044) H1EC(0.393097) H1FA(0.470892) H1FB(0.464705)
 H1FC(0.464685) H1G(0.430635) H1HA(0.3695) H1HB(0.364255) H1HC(0.400597)
 H1IA(0.484385) H1IB(0.464489) H1IC(0.474058) H25A(0.715384) H24A(0.752094)
 H22A(0.658298) H21A(0.624177)
;
_olex2_exptl_crystal_mounting_method
'Mounted on a MitiGen loop after immersing in oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.11470(6) 0.36242(6) 0.60753(3) 0.0435(3) Uani 1 1 d . . . . .
O1 O 0.1092(17) 0.4566(16) 0.6500(8) 0.044(3) Uani 0.49(3) 1 d . U P A 1
O2 O 0.1517(16) 0.4990(15) 0.6129(9) 0.044(4) Uani 0.51(3) 1 d . U P A 2
O3 O 0.1492(6) 1.2741(5) 0.6631(3) 0.050(2) Uani 1 1 d . . . . .
O4 O 0.0883(6) 1.2229(5) 0.5993(3) 0.047(2) Uani 1 1 d . . . . .
O5 O 0.1769(7) 0.8997(6) 1.0234(3) 0.056(3) Uani 1 1 d . . . . .
O6 O 0.0989(7) 0.7927(5) 1.0126(3) 0.058(3) Uani 1 1 d . . . . .
H6 H 0.099156 0.796686 1.040244 0.087 Uiso 1 1 calc GR . . . .
N1 N 0.2594(7) 0.3410(6) 0.6010(3) 0.044(3) Uani 1 1 d . . . . .
N2 N 0.1361(6) 0.3789(6) 0.5343(3) 0.034(2) Uani 1 1 d . . . . .
N3 N -0.0151(7) 0.3814(6) 0.5557(3) 0.040(3) Uani 1 1 d . . . . .
N4 N 0.2290(7) 0.3955(7) 0.4848(4) 0.051(3) Uani 1 1 d . . . . .
N5 N 0.0828(7) 0.4089(6) 0.4595(3) 0.039(3) Uani 1 1 d . . . . .
N6 N 0.2563(10) 0.4501(10) 0.4060(5) 0.089(5) Uani 1 1 d . . . . .
C1 C -0.0886(9) 0.3826(7) 0.5669(4) 0.046(3) Uani 1 1 d . . . . .
H1 H -0.091814 0.372622 0.597337 0.055 Uiso 1 1 calc R . . . .
C2 C -0.1624(9) 0.3976(10) 0.5373(5) 0.067(5) Uani 1 1 d . . . . .
H2 H -0.214474 0.398009 0.547200 0.081 Uiso 1 1 calc R . . . .
C3 C -0.1579(9) 0.4121(8) 0.4924(5) 0.049(4) Uani 1 1 d . . . . .
H3 H -0.207089 0.422263 0.471004 0.059 Uiso 1 1 calc R . . . .
C4 C -0.0823(8) 0.4113(7) 0.4801(4) 0.041(3) Uani 1 1 d . . . . .
H4 H -0.077621 0.421764 0.449870 0.050 Uiso 1 1 calc R . . . .
C5 C -0.0106(8) 0.3949(7) 0.5121(4) 0.036(3) Uani 1 1 d . . . . .
C6 C 0.0717(8) 0.3946(7) 0.5008(3) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.1599(10) 0.4100(8) 0.4532(4) 0.048(4) Uani 1 1 d . . . . .
C8 C 0.2108(9) 0.3787(7) 0.5250(4) 0.042(3) Uani 1 1 d . . . . .
C9 C 0.2824(8) 0.3584(8) 0.5621(4) 0.046(3) Uani 1 1 d . . . . .
C10 C 0.3622(9) 0.3583(11) 0.5563(6) 0.075(5) Uani 1 1 d . . . . .
H10 H 0.376442 0.371660 0.528280 0.090 Uiso 1 1 calc R . . . .
C11 C 0.4245(9) 0.3374(11) 0.5935(6) 0.079(6) Uani 1 1 d . . . . .
H11 H 0.481787 0.336864 0.590990 0.094 Uiso 1 1 calc R . . . .
C12 C 0.4008(10) 0.3184(8) 0.6323(5) 0.056(4) Uani 1 1 d . U . . .
H12 H 0.441661 0.304843 0.657635 0.068 Uiso 1 1 calc R . . . .
C13 C 0.3206(9) 0.3186(8) 0.6352(4) 0.049(4) Uani 1 1 d . . . . .
H13 H 0.305178 0.302363 0.662471 0.059 Uiso 1 1 calc R . . . .
C14 C 0.1765(10) 0.4324(11) 0.4083(5) 0.065(5) Uani 1 1 d . . . . .
C15 C 0.2742(14) 0.4714(13) 0.3661(6) 0.101(7) Uani 1 1 d . . . . .
H15 H 0.330396 0.481729 0.363467 0.121 Uiso 1 1 calc R . . . .
C16 C 0.2103(14) 0.4784(14) 0.3286(6) 0.101(7) Uani 1 1 d . . . . .
H16 H 0.223329 0.492854 0.300417 0.122 Uiso 1 1 calc R . . . .
C17 C 0.1292(14) 0.4644(16) 0.3323(6) 0.114(9) Uani 1 1 d . . . . .
H17 H 0.085409 0.471282 0.307153 0.137 Uiso 1 1 calc R . . . .
C18 C 0.1115(11) 0.4400(12) 0.3730(5) 0.081(6) Uani 1 1 d . . . . .
H18 H 0.055815 0.428838 0.376303 0.098 Uiso 1 1 calc R . . . .
C19 C 0.142(2) 0.512(2) 0.6380(12) 0.041(3) Uani 0.49(3) 1 d . U P A 1
C20 C 0.139(2) 0.586(2) 0.6637(13) 0.042(3) Uani 0.49(3) 1 d . U P A 1
C21 C 0.171(2) 0.652(2) 0.6492(11) 0.041(3) Uani 0.49(3) 1 d . U P A 1
H21 H 0.195010 0.652204 0.622940 0.050 Uiso 0.49(3) 1 calc R . P A 1
C22 C 0.168(2) 0.718(2) 0.6730(11) 0.042(4) Uani 0.49(3) 1 d . U P A 1
H22 H 0.194455 0.762055 0.664445 0.051 Uiso 0.49(3) 1 calc R . P A 1
C23 C 0.125(5) 0.722(3) 0.711(3) 0.043(4) Uani 0.49(3) 1 d D U P A 1
C24 C 0.113(2) 0.650(2) 0.7291(12) 0.047(4) Uani 0.49(3) 1 d . U P A 1
H24 H 0.103977 0.648664 0.759271 0.056 Uiso 0.49(3) 1 calc R . P A 1
C25 C 0.113(2) 0.581(2) 0.7056(12) 0.046(4) Uani 0.49(3) 1 d . U P A 1
H25 H 0.096323 0.533734 0.717088 0.056 Uiso 0.49(3) 1 calc R . P A 1
C26 C 0.1158(9) 0.7937(7) 0.7364(4) 0.044(3) Uani 1 1 d D . . . .
C27 C 0.1143(9) 0.8626(8) 0.7142(4) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.116074 0.862464 0.683069 0.055 Uiso 1 1 calc R . . . .
C28 C 0.1102(8) 0.9322(8) 0.7357(4) 0.045(3) Uani 1 1 d . . . . .
C29 C 0.1092(8) 0.9322(7) 0.7819(4) 0.041(3) Uani 1 1 d . . . . .
H29 H 0.106514 0.979133 0.797274 0.049 Uiso 1 1 calc R . . . .
C30 C 0.1120(8) 0.8635(8) 0.8054(4) 0.038(3) Uani 1 1 d . . . . .
C31 C 0.1144(8) 0.7953(8) 0.7823(4) 0.041(3) Uani 1 1 d . . . . .
H31 H 0.115187 0.748456 0.798166 0.050 Uiso 1 1 calc R . . . .
C32 C 0.1144(8) 0.8628(8) 0.8546(4) 0.039(3) Uani 1 1 d . . . . .
C33 C 0.0764(8) 0.8036(8) 0.8747(4) 0.042(3) Uani 1 1 d . . . . .
H33 H 0.045685 0.765361 0.856470 0.050 Uiso 1 1 calc R . . . .
C34 C 0.0831(9) 0.8003(8) 0.9211(4) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.057113 0.759798 0.934274 0.055 Uiso 1 1 calc R . . . .
C35 C 0.1279(8) 0.8564(8) 0.9484(4) 0.042(3) Uani 1 1 d . . . . .
C36 C 0.1637(9) 0.9151(8) 0.9288(4) 0.050(4) Uani 1 1 d . . . . .
H36 H 0.193035 0.954024 0.947120 0.060 Uiso 1 1 calc R . . . .
C37 C 0.1575(9) 0.9185(8) 0.8824(4) 0.044(3) Uani 1 1 d . . . . .
H37 H 0.183164 0.959449 0.869505 0.053 Uiso 1 1 calc R . . . .
C38 C 0.1377(9) 0.8528(9) 0.9986(4) 0.049(3) Uani 1 1 d . . . . .
C39 C 0.1115(8) 1.0059(8) 0.7111(4) 0.040(3) Uani 1 1 d . . . . .
C40 C 0.1495(8) 1.0690(8) 0.7324(4) 0.040(3) Uani 1 1 d . . . . .
H40 H 0.173007 1.065847 0.763419 0.048 Uiso 1 1 calc R . . . .
C41 C 0.1549(7) 1.1380(8) 0.7098(4) 0.040(3) Uani 1 1 d . . . . .
H41 H 0.182581 1.180645 0.725235 0.048 Uiso 1 1 calc R . . . .
C42 C 0.1189(7) 1.1436(8) 0.6642(4) 0.037(3) Uani 1 1 d . . . . .
C43 C 0.0797(8) 1.0796(8) 0.6427(4) 0.044(3) Uani 1 1 d . . . . .
H43 H 0.054640 1.082672 0.611914 0.052 Uiso 1 1 calc R . . . .
C44 C 0.0767(8) 1.0122(7) 0.6652(4) 0.042(3) Uani 1 1 d . . . . .
H44 H 0.050741 0.968980 0.649621 0.051 Uiso 1 1 calc R . . . .
C45 C 0.1196(8) 1.2163(8) 0.6409(4) 0.039(3) Uani 1 1 d . . . . .
Cd2 Cd 0.63535(6) 0.14548(6) 0.67097(3) 0.0397(3) Uani 1 1 d . . . . .
O7 O 0.6845(6) 0.2414(5) 0.7169(3) 0.049(2) Uani 1 1 d . . . . .
O8 O 0.6078(5) 0.2879(5) 0.6542(3) 0.043(2) Uani 1 1 d . . . . .
O9 O 0.6415(6) 0.6852(6) 1.0732(3) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.635670 0.680300 1.100010 0.085 Uiso 1 1 calc GR . . . .
O10 O 0.5771(7) 0.5726(6) 1.0656(3) 0.058(3) Uani 1 1 d . . . . .
O11 O 0.6120(6) 1.0694(5) 0.7312(3) 0.046(2) Uani 1 1 d . . . . .
O12 O 0.6889(5) 1.0218(5) 0.6843(3) 0.041(2) Uani 1 1 d . . . . .
N7 N 0.7533(6) 0.1626(7) 0.6331(3) 0.042(3) Uani 1 1 d . . . . .
N8 N 0.5971(6) 0.1307(6) 0.5940(3) 0.039(3) Uani 1 1 d . . . . .
N9 N 0.4856(7) 0.1300(7) 0.6484(3) 0.044(3) Uani 1 1 d . . . . .
N10 N 0.6351(7) 0.1173(7) 0.5233(3) 0.044(3) Uani 1 1 d . . . . .
N11 N 0.4917(7) 0.1097(7) 0.5306(3) 0.049(3) Uani 1 1 d . . . . .
N12 N 0.5922(8) 0.0854(8) 0.4352(4) 0.062(4) Uani 1 1 d . . . . .
C46 C 0.4309(8) 0.1267(8) 0.6765(4) 0.046(3) Uani 1 1 d . . . . .
H46 H 0.451952 0.128644 0.707908 0.055 Uiso 1 1 calc R . . . .
C47 C 0.3460(8) 0.1206(8) 0.6624(4) 0.048(4) Uani 1 1 d . . . . .
H47 H 0.309394 0.118388 0.683425 0.057 Uiso 1 1 calc R . . . .
C48 C 0.3152(8) 0.1177(9) 0.6168(4) 0.050(4) Uani 1 1 d . . . . .
H48 H 0.256779 0.114345 0.605904 0.060 Uiso 1 1 calc R . . . .
C49 C 0.3697(8) 0.1199(8) 0.5875(4) 0.047(3) Uani 1 1 d . . . . .
H49 H 0.349548 0.118576 0.555996 0.057 Uiso 1 1 calc R . . . .
C50 C 0.4541(8) 0.1239(8) 0.6040(4) 0.044(3) Uani 1 1 d . . . . .
C51 C 0.5172(8) 0.1216(8) 0.5749(4) 0.042(3) Uani 1 1 d . . . . .
C52 C 0.6520(8) 0.1302(9) 0.5680(4) 0.045(3) Uani 1 1 d . . . . .
C53 C 0.5543(8) 0.1069(8) 0.5079(4) 0.043(3) Uani 1 1 d . . . . .
C54 C 0.7406(8) 0.1466(7) 0.5887(4) 0.040(3) Uani 1 1 d . . . . .
C55 C 0.8037(8) 0.1498(8) 0.5639(4) 0.047(3) Uani 1 1 d . . . . .
H55 H 0.792643 0.138081 0.532751 0.056 Uiso 1 1 calc R . . . .
C56 C 0.8837(9) 0.1706(9) 0.5851(5) 0.056(4) Uani 1 1 d . . . . .
H56 H 0.928360 0.173747 0.568874 0.067 Uiso 1 1 calc R . . . .
C57 C 0.8962(9) 0.1866(9) 0.6310(5) 0.053(4) Uani 1 1 d . . . . .
H57 H 0.949763 0.201093 0.646815 0.064 Uiso 1 1 calc R . . . .
C58 C 0.8305(8) 0.1812(8) 0.6526(4) 0.048(3) Uani 1 1 d . . . . .
H58 H 0.840437 0.191410 0.683949 0.057 Uiso 1 1 calc R . . . .
C59 C 0.5293(9) 0.0897(9) 0.4583(4) 0.049(4) Uani 1 1 d . . . . .
C60 C 0.5715(10) 0.0706(10) 0.3901(5) 0.062(4) Uani 1 1 d . . . . .
H60 H 0.613868 0.068212 0.372342 0.074 Uiso 1 1 calc R . . . .
C61 C 0.4876(9) 0.0592(9) 0.3703(4) 0.052(4) Uani 1 1 d . . . . .
H61 H 0.473415 0.048673 0.339034 0.062 Uiso 1 1 calc R . . . .
C62 C 0.4260(10) 0.0629(10) 0.3954(4) 0.064(5) Uani 1 1 d . . . . .
H62 H 0.369352 0.054773 0.381809 0.076 Uiso 1 1 calc R . . . .
C63 C 0.4469(8) 0.0784(8) 0.4404(4) 0.045(3) Uani 1 1 d . . . . .
H63 H 0.405285 0.081275 0.458635 0.054 Uiso 1 1 calc R . . . .
C64 C 0.6487(8) 0.2974(7) 0.6945(4) 0.038(3) Uani 1 1 d . . . . .
C65 C 0.6488(8) 0.3708(8) 0.7165(4) 0.044(3) Uani 1 1 d . . . . .
C66 C 0.5967(9) 0.4302(8) 0.6977(4) 0.046(3) Uani 1 1 d . . . . .
H66 H 0.564413 0.424338 0.668400 0.055 Uiso 1 1 calc R . . . .
C67 C 0.5912(9) 0.4973(8) 0.7210(4) 0.046(3) Uani 1 1 d . . . . .
H67 H 0.554517 0.536510 0.707724 0.055 Uiso 1 1 calc R . . . .
C68 C 0.6396(9) 0.5081(8) 0.7642(4) 0.049(4) Uani 1 1 d . . . . .
C69 C 0.6939(9) 0.4495(7) 0.7810(4) 0.042(3) Uani 1 1 d . . . . .
H69 H 0.728998 0.456137 0.809441 0.051 Uiso 1 1 calc R . . . .
C70 C 0.6992(9) 0.3823(8) 0.7581(4) 0.046(3) Uani 1 1 d . . . . .
H70 H 0.737310 0.343702 0.770894 0.055 Uiso 1 1 calc R . . . .
C71 C 0.6337(9) 0.5776(7) 0.7900(4) 0.041(3) Uani 1 1 d . . . . .
C72 C 0.6310(9) 0.6483(8) 0.7701(4) 0.048(3) Uani 1 1 d . . . . .
H72 H 0.632178 0.651080 0.738879 0.057 Uiso 1 1 calc R . . . .
C73 C 0.6265(10) 0.7163(8) 0.7938(4) 0.049(4) Uani 1 1 d . . . . .
C74 C 0.6251(10) 0.7099(7) 0.8402(4) 0.050(4) Uani 1 1 d . . . . .
H74 H 0.622417 0.754891 0.857340 0.060 Uiso 1 1 calc R . . . .
C75 C 0.6277(9) 0.6384(8) 0.8615(4) 0.046(3) Uani 1 1 d . . . . .
C76 C 0.6329(8) 0.5733(8) 0.8364(4) 0.043(3) Uani 1 1 d . . . . .
H76 H 0.636103 0.524763 0.850615 0.052 Uiso 1 1 calc R . . . .
C77 C 0.6314(10) 0.7905(8) 0.7737(4) 0.051(4) Uani 1 1 d . . . . .
C78 C 0.6761(8) 0.8039(8) 0.7392(4) 0.041(3) Uani 1 1 d . . . . .
H78 H 0.703348 0.762059 0.728025 0.049 Uiso 1 1 calc R . . . .
C79 C 0.6825(8) 0.8745(8) 0.7209(4) 0.043(3) Uani 1 1 d . . . . .
H79 H 0.712176 0.880500 0.696827 0.051 Uiso 1 1 calc R . . . .
C80 C 0.6456(8) 0.9380(8) 0.7373(4) 0.042(3) Uani 1 1 d . . . . .
C81 C 0.5995(13) 0.9270(9) 0.7712(5) 0.078(6) Uani 1 1 d . . . . .
H81 H 0.573308 0.969059 0.782791 0.093 Uiso 1 1 calc R . . . .
C82 C 0.5919(14) 0.8539(9) 0.7880(5) 0.085(6) Uani 1 1 d . . . . .
H82 H 0.558362 0.846938 0.810259 0.102 Uiso 1 1 calc R . . . .
C83 C 0.6506(8) 1.0124(8) 0.7167(4) 0.042(3) Uani 1 1 d . . . . .
C84 C 0.6268(9) 0.6339(7) 0.9102(4) 0.045(3) Uani 1 1 d . . . . .
C85 C 0.6565(9) 0.6930(8) 0.9388(4) 0.048(4) Uani 1 1 d . . . . .
H85 H 0.680046 0.736306 0.926978 0.058 Uiso 1 1 calc R . . . .
C86 C 0.6533(9) 0.6916(9) 0.9844(4) 0.050(4) Uani 1 1 d . . . . .
H86 H 0.674120 0.733075 1.003327 0.060 Uiso 1 1 calc R . . . .
C87 C 0.6187(9) 0.6276(7) 1.0016(4) 0.042(3) Uani 1 1 d . . . . .
C88 C 0.5893(10) 0.5673(8) 0.9737(4) 0.049(4) Uani 1 1 d . . . . .
H88 H 0.566481 0.523654 0.985557 0.059 Uiso 1 1 calc R . . . .
C89 C 0.5931(9) 0.5704(8) 0.9283(4) 0.050(4) Uani 1 1 d . . . . .
H89 H 0.572611 0.528755 0.909365 0.061 Uiso 1 1 calc R U . . .
C90 C 0.6091(9) 0.6248(8) 1.0496(4) 0.047(3) Uani 1 1 d . . . . .
O14 O 0.2466(16) 0.8525(15) 0.6095(8) 0.083(7) Uani 0.5 1 d . . P B 2
O14A O 0.0288(18) 0.9169(17) 0.4909(11) 0.104(10) Uani 0.5 1 d . . P C 1
N14 N 0.1333(9) 0.8776(9) 0.5500(5) 0.074(4) Uani 1 1 d . . . . .
C94 C 0.0812(12) 0.9332(11) 0.5250(8) 0.087(6) Uani 1 1 d . . . . .
H94A H 0.075513 0.922174 0.492896 0.130 Uiso 0.5 1 calc GR . P C 2
H94B H 0.106021 0.983923 0.531343 0.130 Uiso 0.5 1 calc GR . P C 2
H94C H 0.025956 0.932053 0.533549 0.130 Uiso 0.5 1 calc GR . P C 2
H94 H 0.081429 0.992606 0.535007 0.130 Uiso 0.5 1 d R . P C 1
C95 C 0.1203(10) 0.7986(10) 0.5424(6) 0.066(5) Uani 1 1 d . . . . .
H95A H 0.061679 0.789431 0.528980 0.099 Uiso 1 1 calc GR . . . .
H95B H 0.134154 0.771022 0.570912 0.099 Uiso 1 1 calc GR . . . .
H95C H 0.156185 0.780444 0.521835 0.099 Uiso 1 1 calc GR . . . .
C96 C 0.1981(13) 0.9042(12) 0.5837(7) 0.087(6) Uani 1 1 d . . . . .
H96A H 0.251764 0.885221 0.578019 0.131 Uiso 0.5 1 calc GR . P B 1
H96B H 0.189176 0.885904 0.613059 0.131 Uiso 0.5 1 calc GR . P B 1
H96C H 0.198408 0.960187 0.583596 0.131 Uiso 0.5 1 calc GR . P B 1
H96 H 0.230334 0.958378 0.584092 0.131 Uiso 0.5 1 d R . P B 2
O15 O 0.0093(12) 0.6567(12) 0.3358(4) 0.070(6) Uani 0.5 1 d D . P D -1
N15 N 0.0050(13) 0.6453(9) 0.2598(4) 0.055(9) Uani 0.5 1 d DG . P D -1
C1A C -0.0288(9) 0.6468(12) 0.2977(4) 0.067(10) Uani 0.5 1 d DG . P D -1
H1A H -0.087445 0.639403 0.294184 0.080 Uiso 0.5 1 calc R . P D -1
C1B C 0.0942(15) 0.656(2) 0.2623(8) 0.092(14) Uani 0.5 1 d DG . P D -1
H1BA H 0.122525 0.653736 0.293688 0.139 Uiso 0.5 1 calc GR . P D -1
H1BB H 0.104206 0.706086 0.249682 0.139 Uiso 0.5 1 calc GR . P D -1
H1BC H 0.115902 0.615895 0.245077 0.139 Uiso 0.5 1 calc GR . P D -1
C1C C -0.0460(19) 0.6330(18) 0.2158(4) 0.098(16) Uani 0.5 1 d DG . P D -1
H1CA H -0.070133 0.681701 0.203895 0.148 Uiso 0.5 1 calc GR . P D -1
H1CB H -0.091064 0.597078 0.218404 0.148 Uiso 0.5 1 calc GR . P D -1
H1CC H -0.011364 0.611953 0.195526 0.148 Uiso 0.5 1 calc GR . P D -1
O13 O 0.2602(18) 0.279(2) 0.3480(9) 0.050(7) Uani 0.25 1 d . U P E -2
C1D C 0.2882(16) 0.2819(18) 0.3881(8) 0.054(6) Uani 0.25 1 d G U P E -2
H1D H 0.249671 0.291618 0.407464 0.065 Uiso 0.25 1 calc R . P E -2
N13 N 0.3699(17) 0.2725(16) 0.4076(8) 0.054(6) Uani 0.25 1 d G U P E -2
C1E C 0.4329(17) 0.258(3) 0.3804(12) 0.062(8) Uani 0.25 1 d G U P E -2
H1EA H 0.412705 0.275381 0.349651 0.093 Uiso 0.25 1 calc GR . P E -2
H1EB H 0.443905 0.202567 0.380044 0.093 Uiso 0.25 1 calc GR . P E -2
H1EC H 0.484495 0.284581 0.393097 0.093 Uiso 0.25 1 calc GR . P E -2
C1F C 0.397(3) 0.277(3) 0.4559(9) 0.061(7) Uani 0.25 1 d G U P E -2
H1FA H 0.353418 0.256496 0.470892 0.091 Uiso 0.25 1 calc GR . P E -2
H1FB H 0.407865 0.330480 0.464705 0.091 Uiso 0.25 1 calc GR . P E -2
H1FC H 0.448432 0.247262 0.464685 0.091 Uiso 0.25 1 calc GR . P E -2
O16 O 0.426(2) 0.300(2) 0.3706(12) 0.068(8) Uani 0.25 1 d . U P F -1
C1G C 0.4154(17) 0.2793(19) 0.4076(11) 0.059(6) Uani 0.25 1 d G U P F -1
H1G H 0.463473 0.277642 0.430635 0.071 Uiso 0.25 1 calc R . P F -1
N16 N 0.3413(18) 0.2586(16) 0.4189(9) 0.057(6) Uani 0.25 1 d G U P F -1
C1H C 0.2647(17) 0.259(3) 0.3856(13) 0.058(7) Uani 0.25 1 d G U P F -1
H1HA H 0.258502 0.210690 0.369500 0.086 Uiso 0.25 1 calc GR . P F -1
H1HB H 0.267149 0.301101 0.364255 0.086 Uiso 0.25 1 calc GR . P F -1
H1HC H 0.216926 0.267271 0.400597 0.086 Uiso 0.25 1 calc GR . P F -1
C1I C 0.336(3) 0.235(3) 0.4641(11) 0.070(9) Uani 0.25 1 d G U P F -1
H1IA H 0.388399 0.246621 0.484385 0.105 Uiso 0.25 1 calc GR . P F -1
H1IB H 0.325305 0.179815 0.464489 0.105 Uiso 0.25 1 calc GR . P F -1
H1IC H 0.289893 0.262223 0.474058 0.105 Uiso 0.25 1 calc GR . P F -1
O1A O 0.0777(16) 0.4473(13) 0.6577(7) 0.042(4) Uani 0.51(3) 1 d . U P A 2
C19A C 0.112(2) 0.506(2) 0.6450(10) 0.040(3) Uani 0.51(3) 1 d . U P A 2
O2A O 0.1805(17) 0.5109(16) 0.6053(8) 0.045(5) Uani 0.49(3) 1 d . U P A 1
C20A C 0.115(2) 0.581(2) 0.6678(12) 0.042(3) Uani 0.51(3) 1 d . U P A 2
C25A C 0.082(2) 0.590(2) 0.7043(11) 0.046(4) Uani 0.51(3) 1 d . U P A 2
H25A H 0.057739 0.546312 0.715384 0.055 Uiso 0.51(3) 1 calc R . P A 2
C24A C 0.079(2) 0.6547(19) 0.7267(10) 0.045(4) Uani 0.51(3) 1 d . U P A 2
H24A H 0.052668 0.656575 0.752094 0.054 Uiso 0.51(3) 1 calc R . P A 2
C23A C 0.115(4) 0.719(2) 0.713(2) 0.044(4) Uani 0.51(3) 1 d D U P A 2
C22A C 0.136(2) 0.714(2) 0.6729(11) 0.043(4) Uani 0.51(3) 1 d . U P A 2
H22A H 0.148577 0.759028 0.658298 0.052 Uiso 0.51(3) 1 calc R . P A 2
C21A C 0.139(2) 0.645(2) 0.6516(10) 0.042(4) Uani 0.51(3) 1 d . U P A 2
H21A H 0.159433 0.643543 0.624177 0.050 Uiso 0.51(3) 1 calc R . P A 2
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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cd1 O3 96.5(8) . 1_545
O1 Cd1 O4 143.7(8) . 1_545
O1 Cd1 N1 108.8(8) . .
O1 Cd1 N2 121.1(8) . .
O1 Cd1 N3 99.2(7) . .
O1 Cd1 C45 120.4(8) . 1_545
O3 Cd1 O2 125.9(7) 1_545 .
O3 Cd1 O4 54.7(3) 1_545 1_545
O3 Cd1 N1 81.0(3) 1_545 .
O3 Cd1 N2 136.8(3) 1_545 .
O3 Cd1 N3 129.9(4) 1_545 .
O3 Cd1 C45 27.0(3) 1_545 1_545
O3 Cd1 O1A 90.6(6) 1_545 .
O4 Cd1 C45 27.7(3) 1_545 1_545
N1 Cd1 O2 85.8(7) . .
N1 Cd1 O4 89.6(3) . 1_545
N1 Cd1 C45 85.6(4) . 1_545
N2 Cd1 O2 82.2(7) . .
N2 Cd1 O4 94.6(3) . 1_545
N2 Cd1 N1 67.9(3) . .
N2 Cd1 N3 68.2(3) . .
N2 Cd1 C45 117.9(4) . 1_545
N3 Cd1 O2 94.8(6) . .
N3 Cd1 O4 87.4(3) . 1_545
N3 Cd1 N1 135.6(3) . .
N3 Cd1 C45 109.3(4) . 1_545
O1A Cd1 O2 54.2(8) . .
O1A Cd1 N1 122.2(7) . .
O1A Cd1 N2 131.1(6) . .
O1A Cd1 N3 92.1(6) . .
C19 O1 Cd1 112(2) . .
C19A O2 Cd1 89.6(19) . .
C45 O3 Cd1 97.7(7) . 1_565
C45 O4 Cd1 87.6(8) . 1_565
C38 O6 H6 109.5 . .
C9 N1 Cd1 118.0(8) . .
C9 N1 C13 117.0(12) . .
C13 N1 Cd1 124.7(9) . .
C6 N2 Cd1 120.7(8) . .
C8 N2 Cd1 121.1(8) . .
C8 N2 C6 118.1(11) . .
C1 N3 Cd1 124.7(8) . .
C1 N3 C5 117.8(11) . .
C5 N3 Cd1 117.4(8) . .
C8 N4 C7 112.9(12) . .
C7 N5 C6 116.4(11) . .
C15 N6 C14 118.5(17) . .
N3 C1 H1 117.8 . .
N3 C1 C2 124.3(13) . .
C2 C1 H1 117.8 . .
C1 C2 H2 121.0 . .
C1 C2 C3 118.0(14) . .
C3 C2 H2 121.0 . .
C2 C3 H3 120.7 . .
C4 C3 C2 118.6(12) . .
C4 C3 H3 120.7 . .
C3 C4 H4 120.1 . .
C3 C4 C5 119.7(12) . .
C5 C4 H4 120.1 . .
N3 C5 C4 121.5(12) . .
N3 C5 C6 116.6(10) . .
C4 C5 C6 121.9(11) . .
N2 C6 C5 116.9(10) . .
N5 C6 N2 121.9(12) . .
N5 C6 C5 121.2(11) . .
N4 C7 C14 115.3(13) . .
N5 C7 N4 126.0(12) . .
N5 C7 C14 118.7(12) . .
N2 C8 N4 124.7(11) . .
N2 C8 C9 118.0(11) . .
N4 C8 C9 117.4(12) . .
N1 C9 C8 114.0(12) . .
N1 C9 C10 123.3(12) . .
C10 C9 C8 122.6(13) . .
C9 C10 H10 121.1 . .
C9 C10 C11 117.7(15) . .
C11 C10 H10 121.1 . .
C10 C11 H11 120.7 . .
C12 C11 C10 118.7(15) . .
C12 C11 H11 120.7 . .
C11 C12 H12 119.9 . .
C13 C12 C11 120.1(14) . .
C13 C12 H12 119.9 . .
N1 C13 H13 118.5 . .
C12 C13 N1 123.0(14) . .
C12 C13 H13 118.5 . .
N6 C14 C7 116.4(14) . .
N6 C14 C18 123.6(14) . .
C18 C14 C7 119.7(15) . .
N6 C15 H15 119.9 . .
N6 C15 C16 120(2) . .
C16 C15 H15 119.9 . .
C15 C16 H16 119.9 . .
C17 C16 C15 120.2(17) . .
C17 C16 H16 119.9 . .
C16 C17 H17 120.3 . .
C16 C17 C18 119.3(18) . .
C18 C17 H17 120.3 . .
C14 C18 C17 118.0(17) . .
C14 C18 H18 121.0 . .
C17 C18 H18 121.0 . .
O1 C19 C20 119(3) . .
O1 C19 O2A 123(3) . .
O2A C19 C20 118(3) . .
C21 C20 C19 121(3) . .
C21 C20 C25 122(3) . .
C25 C20 C19 116(3) . .
C20 C21 H21 120.3 . .
C22 C21 C20 119(3) . .
C22 C21 H21 120.3 . .
C21 C22 H22 118.8 . .
C21 C22 C23 122(3) . .
C23 C22 H22 118.8 . .
C22 C23 C26 125(4) . .
C24 C23 C22 113(3) . .
C24 C23 C26 120(5) . .
C23 C24 H24 118.0 . .
C23 C24 C25 124(3) . .
C25 C24 H24 118.0 . .
C20 C25 H25 122.5 . .
C24 C25 C20 115(3) . .
C24 C25 H25 122.5 . .
C27 C26 C23 118(3) . .
C27 C26 C31 117.7(11) . .
C27 C26 C23A 122(3) . .
C31 C26 C23 124(3) . .
C31 C26 C23A 120(3) . .
C26 C27 H27 118.7 . .
C26 C27 C28 122.6(11) . .
C28 C27 H27 118.7 . .
C27 C28 C29 118.5(12) . .
C27 C28 C39 121.3(11) . .
C29 C28 C39 120.2(12) . .
C28 C29 H29 119.9 . .
C30 C29 C28 120.3(12) . .
C30 C29 H29 119.9 . .
C29 C30 C32 120.8(11) . .
C31 C30 C29 119.1(10) . .
C31 C30 C32 120.1(12) . .
C26 C31 H31 119.1 . .
C30 C31 C26 121.8(12) . .
C30 C31 H31 119.1 . .
C33 C32 C30 120.6(11) . .
C37 C32 C30 121.4(12) . .
C37 C32 C33 118.0(11) . .
C32 C33 H33 119.7 . .
C34 C33 C32 120.7(12) . .
C34 C33 H33 119.7 . .
C33 C34 H34 119.9 . .
C33 C34 C35 120.2(13) . .
C35 C34 H34 119.9 . .
C34 C35 C38 121.1(13) . .
C36 C35 C34 119.2(11) . .
C36 C35 C38 119.7(12) . .
C35 C36 H36 119.7 . .
C35 C36 C37 120.7(13) . .
C37 C36 H36 119.7 . .
C32 C37 C36 121.1(13) . .
C32 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
O5 C38 O6 124.3(12) . .
O5 C38 C35 123.1(13) . .
O6 C38 C35 112.6(12) . .
C40 C39 C28 120.6(11) . .
C40 C39 C44 117.9(12) . .
C44 C39 C28 121.4(12) . .
C39 C40 H40 119.0 . .
C39 C40 C41 122.0(11) . .
C41 C40 H40 119.0 . .
C40 C41 H41 120.3 . .
C40 C41 C42 119.3(12) . .
C42 C41 H41 120.3 . .
C41 C42 C45 119.9(12) . .
C43 C42 C41 118.5(12) . .
C43 C42 C45 121.5(11) . .
C42 C43 H43 119.4 . .
C44 C43 C42 121.2(11) . .
C44 C43 H43 119.4 . .
C39 C44 H44 119.5 . .
C43 C44 C39 121.0(12) . .
C43 C44 H44 119.5 . .
O3 C45 Cd1 55.3(6) . 1_565
O3 C45 O4 119.9(12) . .
O3 C45 C42 118.8(11) . .
O4 C45 Cd1 64.7(7) . 1_565
O4 C45 C42 121.3(13) . .
C42 C45 Cd1 172.0(9) . 1_565
O7 Cd2 O8 54.7(3) . .
O7 Cd2 O11 92.0(3) . 1_545
O7 Cd2 O12 120.6(3) . 1_545
O7 Cd2 N7 88.7(4) . .
O7 Cd2 N8 135.3(3) . .
O7 Cd2 N9 119.2(4) . .
O7 Cd2 C64 27.1(3) . .
O7 Cd2 C83 110.0(3) . 1_545
O8 Cd2 C64 27.8(3) . .
O8 Cd2 C83 159.4(3) . 1_545
O11 Cd2 O8 131.1(3) 1_545 .
O11 Cd2 N7 133.8(3) 1_545 .
O11 Cd2 N9 81.8(3) 1_545 .
O11 Cd2 C64 111.4(3) 1_545 .
O11 Cd2 C83 28.7(3) 1_545 1_545
O12 Cd2 O8 168.0(3) 1_545 .
O12 Cd2 O11 56.5(3) 1_545 1_545
O12 Cd2 N7 83.9(3) 1_545 .
O12 Cd2 N9 105.6(3) 1_545 .
O12 Cd2 C64 147.1(3) 1_545 .
O12 Cd2 C83 28.0(3) 1_545 1_545
N7 Cd2 O8 84.9(3) . .
N7 Cd2 C64 88.3(4) . .
N7 Cd2 C83 110.0(4) . 1_545
N8 Cd2 O8 84.5(3) . .
N8 Cd2 O11 131.9(3) . 1_545
N8 Cd2 O12 95.4(3) . 1_545
N8 Cd2 N7 68.2(3) . .
N8 Cd2 N9 68.4(3) . .
N8 Cd2 C64 111.2(4) . .
N8 Cd2 C83 113.8(4) . 1_545
N9 Cd2 O8 85.6(3) . .
N9 Cd2 N7 136.2(3) . .
N9 Cd2 C64 102.1(4) . .
N9 Cd2 C83 92.4(4) . 1_545
C83 Cd2 C64 134.9(4) 1_545 .
C64 O7 Cd2 99.8(7) . .
C64 O8 Cd2 84.1(7) . .
C90 O9 H9 109.5 . .
C83 O11 Cd2 90.9(7) . 1_565
C83 O12 Cd2 91.9(8) . 1_565
C54 N7 Cd2 117.0(8) . .
C58 N7 Cd2 125.9(8) . .
C58 N7 C54 116.9(11) . .
C51 N8 Cd2 120.8(8) . .
C52 N8 Cd2 121.6(8) . .
C52 N8 C51 117.6(10) . .
C46 N9 Cd2 125.2(8) . .
C46 N9 C50 116.9(11) . .
C50 N9 Cd2 117.9(8) . .
C53 N10 C52 112.6(11) . .
C53 N11 C51 113.3(11) . .
C59 N12 C60 117.3(12) . .
N9 C46 H46 118.3 . .
N9 C46 C47 123.5(11) . .
C47 C46 H46 118.3 . .
C46 C47 H47 120.8 . .
C46 C47 C48 118.4(12) . .
C48 C47 H47 120.8 . .
C47 C48 H48 120.4 . .
C49 C48 C47 119.3(12) . .
C49 C48 H48 120.4 . .
C48 C49 H49 120.4 . .
C48 C49 C50 119.3(12) . .
C50 C49 H49 120.4 . .
N9 C50 C49 122.6(12) . .
N9 C50 C51 114.7(11) . .
C49 C50 C51 122.7(11) . .
N8 C51 N11 123.4(11) . .
N8 C51 C50 118.0(10) . .
N11 C51 C50 118.6(11) . .
N8 C52 N10 125.0(12) . .
N8 C52 C54 117.8(10) . .
N10 C52 C54 117.2(11) . .
N10 C53 N11 128.0(11) . .
N10 C53 C59 116.6(11) . .
N11 C53 C59 115.4(11) . .
N7 C54 C52 114.7(11) . .
N7 C54 C55 122.6(12) . .
C55 C54 C52 122.6(11) . .
C54 C55 H55 120.4 . .
C54 C55 C56 119.2(12) . .
C56 C55 H55 120.4 . .
C55 C56 H56 121.2 . .
C55 C56 C57 117.7(13) . .
C57 C56 H56 121.2 . .
C56 C57 H57 120.5 . .
C58 C57 C56 118.9(13) . .
C58 C57 H57 120.5 . .
N7 C58 C57 124.6(13) . .
N7 C58 H58 117.7 . .
C57 C58 H58 117.7 . .
N12 C59 C53 115.9(12) . .
N12 C59 C63 124.9(12) . .
C63 C59 C53 119.2(12) . .
N12 C60 H60 120.1 . .
N12 C60 C61 119.7(14) . .
C61 C60 H60 120.1 . .
C60 C61 H61 119.6 . .
C62 C61 C60 120.7(12) . .
C62 C61 H61 119.6 . .
C61 C62 H62 120.3 . .
C61 C62 C63 119.4(14) . .
C63 C62 H62 120.3 . .
C59 C63 C62 118.0(13) . .
C59 C63 H63 121.0 . .
C62 C63 H63 121.0 . .
O7 C64 Cd2 53.1(6) . .
O7 C64 O8 120.9(11) . .
O7 C64 C65 118.5(11) . .
O8 C64 Cd2 68.2(7) . .
O8 C64 C65 120.4(12) . .
C65 C64 Cd2 166.1(9) . .
C66 C65 C64 121.6(11) . .
C70 C65 C64 119.8(13) . .
C70 C65 C66 118.5(13) . .
C65 C66 H66 119.5 . .
C67 C66 C65 121.1(12) . .
C67 C66 H66 119.5 . .
C66 C67 H67 119.6 . .
C66 C67 C68 120.7(13) . .
C68 C67 H67 119.6 . .
C67 C68 C71 122.0(13) . .
C69 C68 C67 116.7(13) . .
C69 C68 C71 121.3(11) . .
C68 C69 H69 118.6 . .
C70 C69 C68 122.9(12) . .
C70 C69 H69 118.6 . .
C65 C70 H70 120.0 . .
C69 C70 C65 120.0(13) . .
C69 C70 H70 120.0 . .
C72 C71 C68 121.0(11) . .
C72 C71 C76 118.8(11) . .
C76 C71 C68 120.2(12) . .
C71 C72 H72 118.6 . .
C71 C72 C73 122.7(11) . .
C73 C72 H72 118.6 . .
C72 C73 C74 117.0(12) . .
C72 C73 C77 122.4(12) . .
C74 C73 C77 120.3(12) . .
C73 C74 H74 119.2 . .
C75 C74 C73 121.6(11) . .
C75 C74 H74 119.2 . .
C74 C75 C84 120.0(11) . .
C76 C75 C74 118.7(11) . .
C76 C75 C84 121.3(12) . .
C71 C76 H76 119.4 . .
C75 C76 C71 121.2(12) . .
C75 C76 H76 119.4 . .
C78 C77 C73 123.0(13) . .
C82 C77 C73 121.4(13) . .
C82 C77 C78 115.6(13) . .
C77 C78 H78 118.5 . .
C79 C78 C77 123.0(13) . .
C79 C78 H78 118.5 . .
C78 C79 H79 119.8 . .
C78 C79 C80 120.3(12) . .
C80 C79 H79 119.8 . .
C79 C80 C83 119.9(11) . .
C81 C80 C79 118.5(13) . .
C81 C80 C83 121.4(13) . .
C80 C81 H81 120.2 . .
C82 C81 C80 119.6(14) . .
C82 C81 H81 120.2 . .
C77 C82 H82 118.6 . .
C81 C82 C77 122.9(15) . .
C81 C82 H82 118.6 . .
O11 C83 Cd2 60.4(6) . 1_565
O11 C83 C80 118.3(12) . .
O12 C83 Cd2 60.2(7) . 1_565
O12 C83 O11 120.1(12) . .
O12 C83 C80 121.6(12) . .
C80 C83 Cd2 170.9(9) . 1_565
C85 C84 C75 121.4(12) . .
C85 C84 C89 117.9(12) . .
C89 C84 C75 120.7(12) . .
C84 C85 H85 118.7 . .
C84 C85 C86 122.6(13) . .
C86 C85 H85 118.7 . .
C85 C86 H86 120.8 . .
C85 C86 C87 118.4(13) . .
C87 C86 H86 120.8 . .
C86 C87 C90 120.8(12) . .
C88 C87 C86 120.1(12) . .
C88 C87 C90 119.0(12) . .
C87 C88 H88 119.9 . .
C87 C88 C89 120.2(13) . .
C89 C88 H88 119.9 . .
C84 C89 H89 119.6 . .
C88 C89 C84 120.8(13) . .
C88 C89 H89 119.6 . .
O9 C90 C87 113.3(12) . .
O10 C90 O9 123.4(12) . .
O10 C90 C87 123.3(13) . .
C95 N14 C94 121.9(16) . .
C96 N14 C94 117.1(17) . .
C96 N14 C95 121.0(16) . .
O14A C94 N14 122(2) . .
O14A C94 H94 114.8 . .
N14 C94 H94A 109.5 . .
N14 C94 H94B 109.5 . .
N14 C94 H94C 109.5 . .
N14 C94 H94 122.7 . .
H94A C94 H94B 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
N14 C95 H95A 109.5 . .
N14 C95 H95B 109.5 . .
N14 C95 H95C 109.5 . .
H95A C95 H95B 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
O14 C96 N14 119(2) . .
O14 C96 H96 110.5 . .
N14 C96 H96A 109.5 . .
N14 C96 H96B 109.5 . .
N14 C96 H96C 109.5 . .
N14 C96 H96 126.6 . .
H96A C96 H96B 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C1A N15 C1B 120.5 . .
C1A N15 C1C 121.7 . .
C1C N15 C1B 117.7 . .
O15 C1A N15 126.0 . .
O15 C1A H1A 117.0 . .
N15 C1A H1A 117.0 . .
N15 C1B H1BA 109.5 . .
N15 C1B H1BB 109.5 . .
N15 C1B H1BC 109.5 . .
H1BA C1B H1BB 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
N15 C1C H1CA 109.5 . .
N15 C1C H1CB 109.5 . .
N15 C1C H1CC 109.5 . .
H1CA C1C H1CB 109.5 . .
H1CA C1C H1CC 109.5 . .
H1CB C1C H1CC 109.5 . .
O13 C1D H1D 117.0 . .
O13 C1D N13 125.9 . .
N13 C1D H1D 117.0 . .
C1D N13 C1E 120.6 . .
C1D N13 C1F 121.7 . .
C1F N13 C1E 117.7 . .
N13 C1E H1EA 109.5 . .
N13 C1E H1EB 109.5 . .
N13 C1E H1EC 109.5 . .
H1EA C1E H1EB 109.5 . .
H1EA C1E H1EC 109.5 . .
H1EB C1E H1EC 109.5 . .
N13 C1F H1FA 109.5 . .
N13 C1F H1FB 109.5 . .
N13 C1F H1FC 109.5 . .
H1FA C1F H1FB 109.5 . .
H1FA C1F H1FC 109.5 . .
H1FB C1F H1FC 109.5 . .
O16 C1G H1G 117.0 . .
O16 C1G N16 126.0 . .
N16 C1G H1G 117.0 . .
C1G N16 C1H 120.6 . .
C1G N16 C1I 121.7 . .
C1I N16 C1H 117.7 . .
N16 C1H H1HA 109.5 . .
N16 C1H H1HB 109.5 . .
N16 C1H H1HC 109.5 . .
H1HA C1H H1HB 109.5 . .
H1HA C1H H1HC 109.5 . .
H1HB C1H H1HC 109.5 . .
N16 C1I H1IA 109.5 . .
N16 C1I H1IB 109.5 . .
N16 C1I H1IC 109.5 . .
H1IA C1I H1IB 109.5 . .
H1IA C1I H1IC 109.5 . .
H1IB C1I H1IC 109.5 . .
C19A O1A Cd1 98.1(18) . .
O2 C19A O1A 118(3) . .
O2 C19A C20A 118(3) . .
O1A C19A C20A 124(3) . .
C25A C20A C19A 121(3) . .
C21A C20A C19A 125(3) . .
C21A C20A C25A 114(3) . .
C20A C25A H25A 117.0 . .
C24A C25A C20A 126(4) . .
C24A C25A H25A 117.0 . .
C25A C24A H24A 120.5 . .
C25A C24A C23A 119(3) . .
C23A C24A H24A 120.5 . .
C24A C23A C26 122(4) . .
C22A C23A C26 121(5) . .
C22A C23A C24A 115(2) . .
C23A C22A H22A 119.0 . .
C23A C22A C21A 122(3) . .
C21A C22A H22A 119.0 . .
C20A C21A C22A 122(3) . .
C20A C21A H21A 118.8 . .
C22A C21A H21A 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.10(3) .
Cd1 O2 2.46(3) .
Cd1 O3 2.279(9) 1_545
Cd1 O4 2.487(10) 1_545
Cd1 N1 2.430(11) .
Cd1 N2 2.326(9) .
Cd1 N3 2.415(10) .
Cd1 C45 2.748(13) 1_545
Cd1 O1A 2.28(2) .
O1 C19 1.19(4) .
O2 C19A 1.27(4) .
O3 C45 1.260(16) .
O4 C45 1.277(14) .
O5 C38 1.213(16) .
O6 H6 0.8400 .
O6 C38 1.336(17) .
N1 C9 1.335(16) .
N1 C13 1.356(15) .
N2 C6 1.347(14) .
N2 C8 1.296(16) .
N3 C1 1.301(17) .
N3 C5 1.356(14) .
N4 C7 1.361(17) .
N4 C8 1.339(16) .
N5 C6 1.320(14) .
N5 C7 1.304(17) .
N6 C14 1.35(2) .
N6 C15 1.35(2) .
C1 H1 0.9500 .
C1 C2 1.387(19) .
C2 H2 0.9500 .
C2 C3 1.40(2) .
C3 H3 0.9500 .
C3 C4 1.351(18) .
C4 H4 0.9500 .
C4 C5 1.404(16) .
C5 C6 1.442(18) .
C7 C14 1.488(18) .
C8 C9 1.506(16) .
C9 C10 1.341(19) .
C10 H10 0.9500 .
C10 C11 1.42(2) .
C11 H11 0.9500 .
C11 C12 1.34(2) .
C12 H12 0.9500 .
C12 C13 1.33(2) .
C13 H13 0.9500 .
C14 C18 1.37(2) .
C15 H15 0.9500 .
C15 C16 1.40(3) .
C16 H16 0.9500 .
C16 C17 1.37(3) .
C17 H17 0.9500 .
C17 C18 1.38(2) .
C18 H18 0.9500 .
C19 C20 1.52(5) .
C19 O2A 1.27(4) .
C20 C21 1.37(5) .
C20 C25 1.42(5) .
C21 H21 0.9500 .
C21 C22 1.36(5) .
C22 H22 0.9500 .
C22 C23 1.44(6) .
C23 C24 1.40(7) .
C23 C26 1.496(10) .
C24 H24 0.9500 .
C24 C25 1.42(5) .
C25 H25 0.9500 .
C26 C27 1.379(18) .
C26 C31 1.394(16) .
C26 C23A 1.496(10) .
C27 H27 0.9500 .
C27 C28 1.389(18) .
C28 C29 1.403(17) .
C28 C39 1.494(19) .
C29 H29 0.9500 .
C29 C30 1.393(17) .
C30 C31 1.390(17) .
C30 C32 1.484(15) .
C31 H31 0.9500 .
C32 C33 1.404(18) .
C32 C37 1.390(17) .
C33 H33 0.9500 .
C33 C34 1.388(16) .
C34 H34 0.9500 .
C34 C35 1.401(18) .
C35 C36 1.370(19) .
C35 C38 1.502(16) .
C36 H36 0.9500 .
C36 C37 1.392(16) .
C37 H37 0.9500 .
C39 C40 1.369(18) .
C39 C44 1.405(16) .
C40 H40 0.9500 .
C40 C41 1.399(18) .
C41 H41 0.9500 .
C41 C42 1.402(15) .
C42 C43 1.391(18) .
C42 C45 1.456(18) .
C43 H43 0.9500 .
C43 C44 1.368(18) .
C44 H44 0.9500 .
Cd2 O7 2.234(9) .
Cd2 O8 2.569(10) .
Cd2 O11 2.346(8) 1_545
Cd2 O12 2.343(9) 1_545
Cd2 N7 2.428(10) .
Cd2 N8 2.316(9) .
Cd2 N9 2.423(11) .
Cd2 C64 2.752(12) .
Cd2 C83 2.699(14) 1_545
O7 C64 1.271(15) .
O8 C64 1.288(14) .
O9 H9 0.8400 .
O9 C90 1.331(16) .
O10 C90 1.197(16) .
O11 C83 1.298(15) .
O12 C83 1.266(15) .
N7 C54 1.353(14) .
N7 C58 1.329(16) .
N8 C51 1.332(15) .
N8 C52 1.294(15) .
N9 C46 1.343(15) .
N9 C50 1.352(15) .
N10 C52 1.350(14) .
N10 C53 1.326(15) .
N11 C51 1.346(15) .
N11 C53 1.331(16) .
N12 C59 1.343(17) .
N12 C60 1.372(17) .
C46 H46 0.9500 .
C46 C47 1.374(18) .
C47 H47 0.9500 .
C47 C48 1.382(17) .
C48 H48 0.9500 .
C48 C49 1.365(18) .
C49 H49 0.9500 .
C49 C50 1.376(18) .
C50 C51 1.472(17) .
C52 C54 1.491(17) .
C53 C59 1.512(16) .
C54 C55 1.381(17) .
C55 H55 0.9500 .
C55 C56 1.391(18) .
C56 H56 0.9500 .
C56 C57 1.397(18) .
C57 H57 0.9500 .
C57 C58 1.355(19) .
C58 H58 0.9500 .
C59 C63 1.367(18) .
C60 H60 0.9500 .
C60 C61 1.40(2) .
C61 H61 0.9500 .
C61 C62 1.37(2) .
C62 H62 0.9500 .
C62 C63 1.371(16) .
C63 H63 0.9500 .
C64 C65 1.449(18) .
C65 C66 1.396(18) .
C65 C70 1.388(17) .
C66 H66 0.9500 .
C66 C67 1.381(18) .
C67 H67 0.9500 .
C67 C68 1.413(17) .
C68 C69 1.390(19) .
C68 C71 1.459(18) .
C69 H69 0.9500 .
C69 C70 1.376(17) .
C70 H70 0.9500 .
C71 C72 1.375(18) .
C71 C76 1.408(16) .
C72 H72 0.9500 .
C72 C73 1.400(18) .
C73 C74 1.413(17) .
C73 C77 1.444(19) .
C74 H74 0.9500 .
C74 C75 1.406(18) .
C75 C76 1.383(18) .
C75 C84 1.479(16) .
C76 H76 0.9500 .
C77 C78 1.397(18) .
C77 C82 1.39(2) .
C78 H78 0.9500 .
C78 C79 1.369(18) .
C79 H79 0.9500 .
C79 C80 1.398(18) .
C80 C81 1.392(19) .
C80 C83 1.454(19) .
C81 H81 0.9500 .
C81 C82 1.39(2) .
C82 H82 0.9500 .
C84 C85 1.380(18) .
C84 C89 1.396(19) .
C85 H85 0.9500 .
C85 C86 1.390(17) .
C86 H86 0.9500 .
C86 C87 1.397(18) .
C87 C88 1.382(18) .
C87 C90 1.492(17) .
C88 H88 0.9500 .
C88 C89 1.387(17) .
C89 H89 0.9500 .
O14 C96 1.35(3) .
O14A C94 1.25(3) .
N14 C94 1.42(2) .
N14 C95 1.41(2) .
N14 C96 1.41(2) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C94 H94 1.0829 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C96 H96 1.0831 .
O15 C1A 1.2172 .
N15 C1A 1.3622 .
N15 C1B 1.4528 .
N15 C1C 1.4503 .
C1A H1A 0.9500 .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
C1C H1CA 0.9800 .
C1C H1CB 0.9800 .
C1C H1CC 0.9800 .
O13 C1D 1.2171 .
C1D H1D 0.9500 .
C1D N13 1.3628 .
N13 C1E 1.4536 .
N13 C1F 1.4498 .
C1E H1EA 0.9800 .
C1E H1EB 0.9800 .
C1E H1EC 0.9800 .
C1F H1FA 0.9800 .
C1F H1FB 0.9800 .
C1F H1FC 0.9800 .
O16 C1G 1.2167 .
C1G H1G 0.9500 .
C1G N16 1.3622 .
N16 C1H 1.4534 .
N16 C1I 1.4497 .
C1H H1HA 0.9800 .
C1H H1HB 0.9800 .
C1H H1HC 0.9800 .
C1I H1IA 0.9800 .
C1I H1IB 0.9800 .
C1I H1IC 0.9800 .
O1A C19A 1.27(4) .
C19A C20A 1.47(5) .
C20A C25A 1.33(4) .
C20A C21A 1.31(5) .
C25A H25A 0.9500 .
C25A C24A 1.32(4) .
C24A H24A 0.9500 .
C24A C23A 1.37(6) .
C23A C22A 1.31(6) .
C22A H22A 0.9500 .
C22A C21A 1.37(4) .
C21A H21A 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O4 0.84 1.86 2.677(12) 163.6 4_576
C1 H1 O15 0.95 2.27 3.072(19) 141.0 3_566
C4 H4 O2A 0.95 2.44 3.10(3) 125.9 3_566
C11 H11 O10 0.95 2.44 3.19(2) 135.2 4_565
O9 H9 O8 0.84 1.87 2.654(12) 155.4 4_566
C46 H46 O11 0.95 2.50 3.165(14) 126.8 2_646
C62 H62 O12 0.95 2.45 3.143(16) 129.5 3_666
C94 H94 O14A 1.08 2.42 3.16(3) 125.1 3_576
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
Cd1 O1 C19 C20 177(2) .
Cd1 O1 C19 O2A -5(4) .
Cd1 O2 C19A O1A 0(3) .
Cd1 O2 C19A C20A 176(3) .
Cd1 O3 C45 O4 3.9(13) 1_565
Cd1 O3 C45 C42 -173.8(9) 1_565
Cd1 O4 C45 O3 -3.5(12) 1_565
Cd1 O4 C45 C42 174.0(10) 1_565
Cd1 N1 C9 C8 -8.5(15) .
Cd1 N1 C9 C10 171.3(14) .
Cd1 N1 C13 C12 -169.6(11) .
Cd1 N2 C6 N5 175.7(9) .
Cd1 N2 C6 C5 -4.4(14) .
Cd1 N2 C8 N4 -172.8(10) .
Cd1 N2 C8 C9 6.9(16) .
Cd1 N3 C1 C2 176.4(12) .
Cd1 N3 C5 C4 -176.0(9) .
Cd1 N3 C5 C6 1.6(14) .
Cd1 O1A C19A O2 0(3) .
Cd1 O1A C19A C20A -175(3) .
O1 C19 C20 C21 -175(3) .
O1 C19 C20 C25 13(5) .
O2 C19A C20A C25A -174(3) .
O2 C19A C20A C21A 16(5) .
N1 C9 C10 C11 1(3) .
N2 C8 C9 N1 1.4(18) .
N2 C8 C9 C10 -178.4(15) .
N3 C1 C2 C3 0(2) .
N3 C5 C6 N2 1.7(16) .
N3 C5 C6 N5 -178.4(11) .
N4 C7 C14 N6 -12(2) .
N4 C7 C14 C18 172.8(17) .
N4 C8 C9 N1 -178.8(12) .
N4 C8 C9 C10 1(2) .
N5 C7 C14 N6 164.9(16) .
N5 C7 C14 C18 -10(3) .
N6 C14 C18 C17 3(3) .
N6 C15 C16 C17 1(4) .
C1 N3 C5 C4 1.3(18) .
C1 N3 C5 C6 178.9(11) .
C1 C2 C3 C4 0(2) .
C2 C3 C4 C5 1(2) .
C3 C4 C5 N3 -1.5(19) .
C3 C4 C5 C6 -179.0(12) .
C4 C5 C6 N2 179.3(11) .
C4 C5 C6 N5 -0.8(18) .
C5 N3 C1 C2 -1(2) .
C6 N2 C8 N4 2.4(19) .
C6 N2 C8 C9 -177.8(11) .
C6 N5 C7 N4 2(2) .
C6 N5 C7 C14 -174.8(13) .
C7 N4 C8 N2 -3(2) .
C7 N4 C8 C9 177.5(12) .
C7 N5 C6 N2 -2.6(18) .
C7 N5 C6 C5 177.6(12) .
C7 C14 C18 C17 177(2) .
C8 N2 C6 N5 0.5(18) .
C8 N2 C6 C5 -179.7(11) .
C8 N4 C7 N5 0(2) .
C8 N4 C7 C14 177.4(13) .
C8 C9 C10 C11 -179.3(16) .
C9 N1 C13 C12 5(2) .
C9 C10 C11 C12 0(3) .
C10 C11 C12 C13 1(3) .
C11 C12 C13 N1 -3(2) .
C13 N1 C9 C8 176.9(11) .
C13 N1 C9 C10 -3(2) .
C14 N6 C15 C16 3(3) .
C15 N6 C14 C7 -179.4(18) .
C15 N6 C14 C18 -5(3) .
C15 C16 C17 C18 -3(4) .
C16 C17 C18 C14 1(4) .
C19 C20 C21 C22 -180(3) .
C19 C20 C25 C24 178(3) .
C20 C21 C22 C23 -6(6) .
C21 C20 C25 C24 7(5) .
C21 C22 C23 C24 20(8) .
C21 C22 C23 C26 -177(5) .
C22 C23 C24 C25 -22(8) .
C22 C23 C26 C27 29(8) .
C22 C23 C26 C31 -147(5) .
C23 C24 C25 C20 10(5) .
C23 C26 C27 C28 -177(3) .
C23 C26 C31 C30 175(3) .
C24 C23 C26 C27 -169(4) .
C24 C23 C26 C31 15(7) .
C25 C20 C21 C22 -9(5) .
C26 C23 C24 C25 174(4) .
C26 C27 C28 C29 1(2) .
C26 C27 C28 C39 178.0(13) .
C26 C23A C22A C21A 177(4) .
C27 C26 C31 C30 0(2) .
C27 C26 C23A C24A -149(5) .
C27 C26 C23A C22A 19(7) .
C27 C28 C29 C30 0(2) .
C27 C28 C39 C40 -145.9(14) .
C27 C28 C39 C44 32(2) .
C28 C29 C30 C31 -1.1(19) .
C28 C29 C30 C32 177.4(12) .
C28 C39 C40 C41 177.3(12) .
C28 C39 C44 C43 -178.6(13) .
C29 C28 C39 C40 31(2) .
C29 C28 C39 C44 -151.4(13) .
C29 C30 C31 C26 1(2) .
C29 C30 C32 C33 147.4(13) .
C29 C30 C32 C37 -35.6(19) .
C30 C32 C33 C34 176.0(12) .
C30 C32 C37 C36 -176.3(13) .
C31 C26 C27 C28 -1(2) .
C31 C26 C23A C24A 28(7) .
C31 C26 C23A C22A -164(4) .
C31 C30 C32 C33 -34.1(18) .
C31 C30 C32 C37 142.9(13) .
C32 C30 C31 C26 -177.2(12) .
C32 C33 C34 C35 0(2) .
C33 C32 C37 C36 1(2) .
C33 C34 C35 C36 1(2) .
C33 C34 C35 C38 -178.6(12) .
C34 C35 C36 C37 -2(2) .
C34 C35 C38 O5 179.1(14) .
C34 C35 C38 O6 -0.7(19) .
C35 C36 C37 C32 1(2) .
C36 C35 C38 O5 -1(2) .
C36 C35 C38 O6 179.5(13) .
C37 C32 C33 C34 -1.1(19) .
C38 C35 C36 C37 178.2(13) .
C39 C28 C29 C30 -177.0(12) .
C39 C40 C41 C42 1.3(19) .
C40 C39 C44 C43 -1(2) .
C40 C41 C42 C43 -0.7(18) .
C40 C41 C42 C45 176.3(11) .
C41 C42 C43 C44 -0.6(19) .
C41 C42 C45 O3 -3.4(18) .
C41 C42 C45 O4 179.0(11) .
C42 C43 C44 C39 1(2) .
C43 C42 C45 O3 173.6(12) .
C43 C42 C45 O4 -4.0(19) .
C44 C39 C40 C41 0(2) .
C45 C42 C43 C44 -177.6(12) .
Cd2 O7 C64 O8 -8.1(14) .
Cd2 O7 C64 C65 166.8(10) .
Cd2 O8 C64 O7 7.0(12) .
Cd2 O8 C64 C65 -167.9(12) .
Cd2 O11 C83 O12 8.0(12) 1_565
Cd2 O11 C83 C80 -169.7(10) 1_565
Cd2 O12 C83 O11 -8.0(12) 1_565
Cd2 O12 C83 C80 169.6(11) 1_565
Cd2 N7 C54 C52 7.7(15) .
Cd2 N7 C54 C55 -176.3(10) .
Cd2 N7 C58 C57 176.5(11) .
Cd2 N8 C51 N11 -177.2(10) .
Cd2 N8 C51 C50 2.0(17) .
Cd2 N8 C52 N10 175.8(11) .
Cd2 N8 C52 C54 -5.5(18) .
Cd2 N9 C46 C47 177.6(11) .
Cd2 N9 C50 C49 -175.7(11) .
Cd2 N9 C50 C51 4.5(16) .
Cd2 C64 C65 C66 -117(4) .
Cd2 C64 C65 C70 60(5) .
O7 C64 C65 C66 -166.3(12) .
O7 C64 C65 C70 11.0(19) .
O8 C64 C65 C66 9(2) .
O8 C64 C65 C70 -174.1(12) .
N7 C54 C55 C56 0(2) .
N8 C52 C54 N7 -1.9(19) .
N8 C52 C54 C55 -177.9(13) .
N9 C46 C47 C48 0(2) .
N9 C50 C51 N8 -4.3(19) .
N9 C50 C51 N11 174.9(13) .
N10 C52 C54 N7 177.0(12) .
N10 C52 C54 C55 1(2) .
N10 C53 C59 N12 1(2) .
N10 C53 C59 C63 -180.0(14) .
N11 C53 C59 N12 -178.8(14) .
N11 C53 C59 C63 0(2) .
N12 C59 C63 C62 -1(2) .
N12 C60 C61 C62 0(3) .
C46 N9 C50 C49 4(2) .
C46 N9 C50 C51 -175.3(12) .
C46 C47 C48 C49 1(2) .
C47 C48 C49 C50 1(2) .
C48 C49 C50 N9 -4(2) .
C48 C49 C50 C51 176.2(14) .
C49 C50 C51 N8 175.9(13) .
C49 C50 C51 N11 -5(2) .
C50 N9 C46 C47 -3(2) .
C51 N8 C52 N10 -4(2) .
C51 N8 C52 C54 175.2(12) .
C51 N11 C53 N10 -3(2) .
C51 N11 C53 C59 177.1(13) .
C52 N8 C51 N11 2(2) .
C52 N8 C51 C50 -178.6(13) .
C52 N10 C53 N11 2(2) .
C52 N10 C53 C59 -178.2(13) .
C52 C54 C55 C56 175.6(14) .
C53 N10 C52 N8 2(2) .
C53 N10 C52 C54 -177.0(12) .
C53 N11 C51 N8 1(2) .
C53 N11 C51 C50 -178.4(13) .
C53 C59 C63 C62 180.0(14) .
C54 N7 C58 C57 1(2) .
C54 C55 C56 C57 0(2) .
C55 C56 C57 C58 0(2) .
C56 C57 C58 N7 -1(2) .
C58 N7 C54 C52 -176.8(12) .
C58 N7 C54 C55 -1(2) .
C59 N12 C60 C61 -1(2) .
C60 N12 C59 C53 -179.3(14) .
C60 N12 C59 C63 2(2) .
C60 C61 C62 C63 0(3) .
C61 C62 C63 C59 0(2) .
C64 C65 C66 C67 173.5(13) .
C64 C65 C70 C69 -174.1(12) .
C65 C66 C67 C68 1(2) .
C66 C65 C70 C69 3(2) .
C66 C67 C68 C69 2(2) .
C66 C67 C68 C71 -178.5(13) .
C67 C68 C69 C70 -3(2) .
C67 C68 C71 C72 -44(2) .
C67 C68 C71 C76 138.2(14) .
C68 C69 C70 C65 0(2) .
C68 C71 C72 C73 -179.1(15) .
C68 C71 C76 C75 179.8(13) .
C69 C68 C71 C72 135.8(15) .
C69 C68 C71 C76 -42(2) .
C70 C65 C66 C67 -4(2) .
C71 C68 C69 C70 177.9(13) .
C71 C72 C73 C74 0(2) .
C71 C72 C73 C77 174.1(15) .
C72 C71 C76 C75 1(2) .
C72 C73 C74 C75 0(2) .
C72 C73 C77 C78 -30(2) .
C72 C73 C77 C82 151.0(17) .
C73 C74 C75 C76 1(2) .
C73 C74 C75 C84 179.6(14) .
C73 C77 C78 C79 -178.3(13) .
C73 C77 C82 C81 176.1(18) .
C74 C73 C77 C78 144.0(15) .
C74 C73 C77 C82 -35(2) .
C74 C75 C76 C71 -2(2) .
C74 C75 C84 C85 -26(2) .
C74 C75 C84 C89 151.5(15) .
C75 C84 C85 C86 177.4(14) .
C75 C84 C89 C88 -177.6(13) .
C76 C71 C72 C73 -1(2) .
C76 C75 C84 C85 152.1(14) .
C76 C75 C84 C89 -30(2) .
C77 C73 C74 C75 -174.4(15) .
C77 C78 C79 C80 2(2) .
C78 C77 C82 C81 -3(3) .
C78 C79 C80 C81 -3(2) .
C78 C79 C80 C83 -178.1(12) .
C79 C80 C81 C82 1(3) .
C79 C80 C83 O11 176.5(11) .
C79 C80 C83 O12 -1.1(19) .
C80 C81 C82 C77 3(3) .
C81 C80 C83 O11 1(2) .
C81 C80 C83 O12 -176.3(14) .
C82 C77 C78 C79 1(2) .
C83 C80 C81 C82 175.9(16) .
C84 C75 C76 C71 179.9(13) .
C84 C85 C86 C87 0(2) .
C85 C84 C89 C88 0(2) .
C85 C86 C87 C88 1(2) .
C85 C86 C87 C90 -176.5(13) .
C86 C87 C88 C89 -1(2) .
C86 C87 C90 O9 -4.3(19) .
C86 C87 C90 O10 177.1(14) .
C87 C88 C89 C84 0(2) .
C88 C87 C90 O9 178.6(13) .
C88 C87 C90 O10 0(2) .
C89 C84 C85 C86 -1(2) .
C90 C87 C88 C89 176.4(13) .
C94 N14 C96 O14 177(2) .
C95 N14 C94 O14A -10(4) .
C95 N14 C96 O14 -2(3) .
C96 N14 C94 O14A 171(3) .
C1B N15 C1A O15 -0.1 .
C1C N15 C1A O15 180.0 .
O13 C1D N13 C1E 0.0 .
O13 C1D N13 C1F -180.0 .
O16 C1G N16 C1H 0.0 .
O16 C1G N16 C1I 180.0 .
O1A C19A C20A C25A 1(5) .
O1A C19A C20A C21A -169(3) .
C19A C20A C25A C24A -178(3) .
C19A C20A C21A C22A 176(3) .
O2A C19 C20 C21 6(5) .
O2A C19 C20 C25 -166(3) .
C20A C25A C24A C23A -2(6) .
C25A C20A C21A C22A 5(5) .
C25A C24A C23A C26 -179(4) .
C25A C24A C23A C22A 12(8) .
C24A C23A C22A C21A -14(8) .
C23A C26 C27 C28 176(3) .
C23A C26 C31 C30 -178(3) .
C23A C22A C21A C20A 6(6) .
C21A C20A C25A C24A -7(5) .
