#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:42:00 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126488.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_7126488
loop_
_publ_author_name
'Chen, Jing'
'Chao, Meng-Yao'
'Yan Liu, ?'
'Xu, Bo-Wei'
'Zhang, Wen-Hua'
'Young, David J.'
_publ_section_title
;
 An N,N'-diethylformamide solvent-induced conversion cascade within a
 metal-organic framework single crystal.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5877
_journal_page_last               5880
_journal_paper_doi               10.1039/d0cc02420a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C94 H83 Cd3 Cl3 N7 O15'
_chemical_formula_weight         1994.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                92.164(8)
_cell_angle_beta                 111.745(7)
_cell_angle_gamma                117.015(7)
_cell_formula_units_Z            2
_cell_length_a                   16.459(5)
_cell_length_b                   17.028(5)
_cell_length_c                   20.704(6)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.25
_cell_volume                     4650(2)
_computing_cell_refinement       'Bruker ApexII'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_av_unetI/netI     0.1260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            160751
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         2.187
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of Göttingen: Göttingen, Germany, 2008.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             2022
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.731
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         22923
_refine_ls_number_restraints     449
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0848
_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)+(0.0768P)²+46.3638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12911
_reflns_number_total             22923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02420a2.cif
_cod_data_source_block           CD3_180min
_cod_depositor_comments
'Adding full bibliography for 7126483--7126489.cif.'
_cod_database_code               7126488
_publcif_datablock.id            {a72130e1-89bf-4624-a6d0-930b15398649}
_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_min   0.819
_shelx_estimated_absorpt_t_max   0.921
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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 0.63660(4) 0.80059(4) 0.08657(3) 0.02570(15) Uani 1 1 d . . . . .
Cd2 Cd 0.71590(4) 0.69814(4) 0.26071(3) 0.02588(15) Uani 1 1 d . . . . .
Cd3 Cd 0.81602(4) 0.61553(4) 0.44160(3) 0.02457(15) Uani 1 1 d . . . . .
O2 O 0.5392(4) 0.7726(4) 0.1445(3) 0.0339(13) Uani 1 1 d . . . . .
O3 O 0.5606(4) 0.6790(4) 0.2135(3) 0.0384(14) Uani 1 1 d . . . . .
O4 O -0.2732(4) 0.7316(4) 0.1539(3) 0.0308(13) Uani 1 1 d . . . . .
O5 O -0.3913(4) 0.6455(4) 0.0456(3) 0.0429(15) Uani 1 1 d . . . . .
O6 O -0.3436(5) -0.0602(4) 0.0780(4) 0.0499(18) Uani 1 1 d . . . . .
O7 O -0.1997(6) -0.0352(5) 0.1632(4) 0.063(2) Uani 1 1 d . . . . .
O9 O 0.8762(4) 0.7295(5) 0.3075(3) 0.0504(18) Uani 1 1 d . . . . .
O10 O 0.9199(5) 0.6596(5) 0.3913(4) 0.0507(18) Uani 1 1 d . . . . .
O11 O 1.6888(4) 1.4853(4) 0.4481(4) 0.0422(15) Uani 1 1 d . . . . .
O12 O 1.7842(4) 1.4663(4) 0.4060(3) 0.0372(14) Uani 1 1 d . . . . .
O13 O 1.7068(4) 0.6662(3) 0.3713(3) 0.0277(12) Uani 1 1 d . . . . .
O14 O 1.8017(5) 0.7345(4) 0.4863(3) 0.0408(15) Uani 1 1 d . . . . .
N3 N 0.6241(5) 0.5402(5) 0.2157(4) 0.0323(16) Uani 1 1 d . . . . .
N4 N 0.2255(7) -0.0984(6) 0.1208(5) 0.058(2) Uani 1 1 d . . . . .
N5 N 0.9410(5) 0.6418(5) 0.5519(4) 0.0355(17) Uani 1 1 d . . . . .
N6 N 1.4907(5) 0.7469(5) 0.9782(4) 0.0343(16) Uani 1 1 d . . . . .
O1 O 0.7547(5) 0.8280(5) 0.0351(4) 0.0478(16) Uani 1 1 d . U . . .
C1 C 0.8422(7) 0.8547(7) 0.0820(7) 0.056(3) Uani 1 1 d D U . . .
H1A H 0.852010 0.865492 0.129880 0.067 Uiso 0.811(17) 1 calc R U P A 1
H1B H 0.863785 0.873331 0.131571 0.067 Uiso 0.189(17) 1 calc R U P A 2
N1 N 0.9224(9) 0.8696(14) 0.0725(8) 0.063(3) Uani 0.811(17) 1 d D U P A 1
C2 C 0.9147(12) 0.8505(13) 0.0012(10) 0.071(4) Uani 0.811(17) 1 d D U P A 1
H2A H 0.974866 0.898356 -0.001499 0.085 Uiso 0.811(17) 1 calc R U P A 1
H2B H 0.855289 0.850911 -0.033691 0.085 Uiso 0.811(17) 1 calc R U P A 1
C3 C 0.905(2) 0.7610(18) -0.0175(14) 0.122(8) Uani 0.811(17) 1 d D U P A 1
H3A H 0.900357 0.750244 -0.065575 0.184 Uiso 0.811(17) 1 calc R U P A 1
H3B H 0.964682 0.760794 0.016448 0.184 Uiso 0.811(17) 1 calc R U P A 1
H3C H 0.845206 0.713388 -0.015717 0.184 Uiso 0.811(17) 1 calc R U P A 1
C4 C 1.0236(10) 0.9077(13) 0.1370(10) 0.070(4) Uani 0.811(17) 1 d D U P A 1
H4A H 1.012106 0.888370 0.178370 0.084 Uiso 0.811(17) 1 calc R U P A 1
H4B H 1.061788 0.882089 0.127358 0.084 Uiso 0.811(17) 1 calc R U P A 1
C5 C 1.0826(13) 1.0041(13) 0.1549(11) 0.098(6) Uani 0.811(17) 1 d D U P A 1
H5A H 1.146331 1.024495 0.196499 0.147 Uiso 0.811(17) 1 calc R U P A 1
H5B H 1.095675 1.023722 0.114640 0.147 Uiso 0.811(17) 1 calc R U P A 1
H5C H 1.045966 1.030006 0.165679 0.147 Uiso 0.811(17) 1 calc R U P A 1
N1A N 0.901(4) 0.853(7) 0.052(3) 0.071(8) Uani 0.189(17) 1 d D U P A 2
C2A C 0.870(5) 0.838(6) -0.025(3) 0.079(11) Uani 0.189(17) 1 d D U P A 2
H2A1 H 0.920633 0.888341 -0.035004 0.094 Uiso 0.189(17) 1 calc R U P A 2
H2A2 H 0.805355 0.836937 -0.048967 0.094 Uiso 0.189(17) 1 calc R U P A 2
C3A C 0.858(8) 0.751(7) -0.055(5) 0.13(2) Uani 0.189(17) 1 d D U P A 2
H3A1 H 0.837165 0.742544 -0.106545 0.188 Uiso 0.189(17) 1 calc R U P A 2
H3A2 H 0.921874 0.752480 -0.032405 0.188 Uiso 0.189(17) 1 calc R U P A 2
H3A3 H 0.806741 0.701141 -0.046350 0.188 Uiso 0.189(17) 1 calc R U P A 2
C4A C 1.008(4) 0.870(5) 0.095(3) 0.085(10) Uani 0.189(17) 1 d D U P A 2
H4A1 H 1.057098 0.933083 0.100234 0.102 Uiso 0.189(17) 1 calc R U P A 2
H4A2 H 1.016235 0.862482 0.143805 0.102 Uiso 0.189(17) 1 calc R U P A 2
C5A C 1.029(6) 0.810(6) 0.064(5) 0.12(2) Uani 0.189(17) 1 d D U P A 2
H5A1 H 1.097111 0.823774 0.093174 0.176 Uiso 0.189(17) 1 calc R U P A 2
H5A2 H 0.981046 0.747825 0.059695 0.176 Uiso 0.189(17) 1 calc R U P A 2
H5A3 H 1.021916 0.818437 0.016118 0.176 Uiso 0.189(17) 1 calc R U P A 2
C6 C 0.5083(6) 0.7080(5) 0.1722(4) 0.0265(17) Uani 1 1 d . . . . .
C7 C 0.3967(6) 0.6571(5) 0.1552(4) 0.0269(17) Uani 1 1 d . . . . .
C8 C 0.3566(6) 0.5773(6) 0.1754(5) 0.036(2) Uani 1 1 d . . . . .
H8 H 0.399323 0.556354 0.202195 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2545(6) 0.5279(6) 0.1568(5) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.228303 0.472014 0.169211 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1890(6) 0.5580(6) 0.1203(5) 0.0297(18) Uani 1 1 d . . . . .
C11 C 0.2299(6) 0.6397(5) 0.1014(5) 0.0309(18) Uani 1 1 d . . . . .
C12 C 0.3322(6) 0.6883(6) 0.1177(4) 0.0307(18) Uani 1 1 d . . . . .
H12 H 0.358148 0.742707 0.103301 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0794(6) 0.5050(5) 0.1038(5) 0.0322(19) Uani 1 1 d . . . . .
C14 C 0.0328(6) 0.4119(6) 0.0982(5) 0.034(2) Uani 1 1 d . . . . .
H14 H 0.069111 0.381653 0.100600 0.041 Uiso 1 1 calc R U . . .
C15 C -0.0684(6) 0.3620(5) 0.0889(5) 0.0327(19) Uani 1 1 d . . . . .
C16 C -0.1207(6) 0.4097(5) 0.0829(5) 0.0307(18) Uani 1 1 d . . . . .
H16 H -0.188726 0.377469 0.075186 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0763(6) 0.5007(5) 0.0879(5) 0.0307(18) Uani 1 1 d . . . . .
C18 C 0.0235(6) 0.5490(5) 0.0984(5) 0.0317(19) Uani 1 1 d . . . . .
H18 H 0.054265 0.611955 0.101960 0.038 Uiso 1 1 calc R U . . .
C19 C -0.1334(6) 0.5491(5) 0.0876(5) 0.0310(19) Uani 1 1 d . . . . .
C20 C -0.2301(6) 0.5168(6) 0.0326(5) 0.0328(19) Uani 1 1 d . . . . .
H20 H -0.256249 0.469300 -0.006935 0.039 Uiso 1 1 calc R U . . .
C21 C -0.2877(6) 0.5548(5) 0.0362(4) 0.0297(18) Uani 1 1 d . . . . .
H21 H -0.353201 0.532377 -0.000545 0.036 Uiso 1 1 calc R U . . .
C22 C -0.2480(6) 0.6270(5) 0.0952(4) 0.0270(17) Uani 1 1 d . . . . .
C23 C -0.1515(6) 0.6591(6) 0.1487(5) 0.0319(18) Uani 1 1 d . . . . .
H23 H -0.124459 0.707155 0.188147 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0941(5) 0.6210(6) 0.1446(5) 0.0315(19) Uani 1 1 d . . . . .
H24 H -0.028019 0.644236 0.180870 0.038 Uiso 1 1 calc R U . . .
C25 C -0.3110(6) 0.6686(5) 0.0977(5) 0.0273(17) Uani 1 1 d . . . . .
C27 C -0.0558(6) 0.2310(6) 0.1354(5) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.015054 0.268303 0.158540 0.043 Uiso 1 1 calc R U . . .
C28 C -0.0990(7) 0.1433(6) 0.1440(5) 0.037(2) Uani 1 1 d . . . . .
H28 H -0.057619 0.122145 0.172542 0.044 Uiso 1 1 calc R U . . .
C29 C -0.2031(6) 0.0870(5) 0.1106(5) 0.0306(18) Uani 1 1 d . . . . .
C30 C -0.2625(6) 0.1194(5) 0.0664(5) 0.0335(19) Uani 1 1 d . . . . .
H30 H -0.333267 0.081201 0.042892 0.040 Uiso 1 1 calc R U . . .
C31 C -0.2199(6) 0.2049(6) 0.0567(5) 0.035(2) Uani 1 1 d . . . . .
H31 H -0.261591 0.223575 0.025014 0.041 Uiso 1 1 calc R U . . .
C32 C -0.1140(6) 0.2666(5) 0.0933(5) 0.0318(19) Uani 1 1 d . . . . .
C33 C -0.2503(7) -0.0088(6) 0.1181(5) 0.041(2) Uani 1 1 d . . . . .
O8 O 0.7963(18) 0.8455(15) 0.3179(9) 0.074(5) Uani 0.787(13) 1 d . U P B 1
N2 N 0.8653(12) 0.9919(9) 0.3669(9) 0.073(4) Uani 0.787(13) 1 d . U P B 1
C34 C 0.7860(14) 0.9051(10) 0.3312(9) 0.068(4) Uani 0.787(13) 1 d . U P B 1
H34 H 0.719786 0.894091 0.317008 0.081 Uiso 0.787(13) 1 calc R U P B 1
C35 C 0.9714(15) 1.0104(14) 0.3875(12) 0.099(5) Uani 0.787(13) 1 d . U P B 1
H35A H 0.973959 0.954566 0.392836 0.119 Uiso 0.787(13) 1 calc R U P B 1
H35B H 1.018067 1.056210 0.433469 0.119 Uiso 0.787(13) 1 calc R U P B 1
C36 C 1.0021(19) 1.0450(17) 0.3288(13) 0.124(8) Uani 0.787(13) 1 d . U P B 1
H36A H 1.070407 1.057286 0.341244 0.187 Uiso 0.787(13) 1 calc R U P B 1
H36B H 0.955775 0.999139 0.283631 0.187 Uiso 0.787(13) 1 calc R U P B 1
H36C H 0.999732 1.100433 0.324123 0.187 Uiso 0.787(13) 1 calc R U P B 1
C37 C 0.8428(15) 1.0607(10) 0.3902(10) 0.088(5) Uani 0.787(13) 1 d . U P B 1
H37A H 0.859725 1.108420 0.364409 0.106 Uiso 0.787(13) 1 calc R U P B 1
H37B H 0.769891 1.031193 0.376228 0.106 Uiso 0.787(13) 1 calc R U P B 1
C38 C 0.8942(18) 1.1007(14) 0.4629(12) 0.119(8) Uani 0.787(13) 1 d . U P B 1
H38A H 0.875664 1.144374 0.473680 0.178 Uiso 0.787(13) 1 calc R U P B 1
H38B H 0.876620 1.054279 0.488972 0.178 Uiso 0.787(13) 1 calc R U P B 1
H38C H 0.966592 1.131624 0.477135 0.178 Uiso 0.787(13) 1 calc R U P B 1
O8A O 0.776(8) 0.845(6) 0.295(4) 0.074(5) Uani 0.213(13) 1 d . U P B 2
N2A N 0.898(5) 0.996(4) 0.344(4) 0.074(10) Uani 0.213(13) 1 d . U P B 2
C34A C 0.832(5) 0.899(4) 0.305(4) 0.070(11) Uani 0.213(13) 1 d . U P B 2
H34A H 0.863279 0.888578 0.278188 0.084 Uiso 0.213(13) 1 calc R U P B 2
C35A C 0.934(5) 1.064(4) 0.318(4) 0.086(12) Uani 0.213(13) 1 d . U P B 2
H35C H 0.939395 1.117044 0.343676 0.103 Uiso 0.213(13) 1 calc R U P B 2
H35D H 0.886070 1.049464 0.267575 0.103 Uiso 0.213(13) 1 calc R U P B 2
C36A C 1.060(5) 1.097(6) 0.321(5) 0.12(2) Uani 0.213(13) 1 d . U P B 2
H36D H 1.081024 1.148863 0.300017 0.175 Uiso 0.213(13) 1 calc R U P B 2
H36E H 1.109192 1.114339 0.370645 0.175 Uiso 0.213(13) 1 calc R U P B 2
H36F H 1.055749 1.046609 0.294376 0.175 Uiso 0.213(13) 1 calc R U P B 2
C37A C 0.909(6) 1.012(5) 0.417(4) 0.083(12) Uani 0.213(13) 1 d . U P B 2
H37C H 0.870513 1.042441 0.416250 0.099 Uiso 0.213(13) 1 calc R U P B 2
H37D H 0.869083 0.950807 0.422521 0.099 Uiso 0.213(13) 1 calc R U P B 2
C38A C 0.978(8) 1.048(6) 0.471(5) 0.15(3) Uani 0.213(13) 1 d . U P B 2
H38D H 0.957301 1.045201 0.509466 0.229 Uiso 0.213(13) 1 calc R U P B 2
H38E H 1.017980 1.017733 0.478362 0.229 Uiso 0.213(13) 1 calc R U P B 2
H38F H 1.019431 1.110725 0.471997 0.229 Uiso 0.213(13) 1 calc R U P B 2
C39 C 0.6443(7) 0.4852(6) 0.2549(5) 0.037(2) Uani 1 1 d . . . . .
H39 H 0.706391 0.511653 0.296184 0.044 Uiso 1 1 calc R U . . .
C40 C 0.5801(7) 0.3918(6) 0.2390(5) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.597855 0.357521 0.270057 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4892(6) 0.3493(6) 0.1766(5) 0.0344(19) Uani 1 1 d . . . . .
C42 C 0.4677(6) 0.4054(6) 0.1346(5) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.407544 0.380005 0.091873 0.043 Uiso 1 1 calc R U . . .
C43 C 0.5344(6) 0.4985(6) 0.1552(5) 0.035(2) Uani 1 1 d . . . . .
H43 H 0.516949 0.534605 0.126140 0.042 Uiso 1 1 calc R U . . .
C44 C 0.4190(7) 0.2515(6) 0.1521(5) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.364181 0.229392 0.106362 0.048 Uiso 1 1 calc R U . . .
C45 C 0.4261(8) 0.1901(6) 0.1894(5) 0.048(2) Uani 1 1 d . . . . .
H45 H 0.480128 0.211967 0.235464 0.057 Uiso 1 1 calc R U . . .
C46 C 0.3555(7) 0.0912(6) 0.1634(5) 0.041(2) Uani 1 1 d . . . . .
C47 C 0.3571(8) 0.0374(7) 0.2130(6) 0.050(2) Uani 1 1 d . . . . .
H47 H 0.402707 0.064088 0.261819 0.060 Uiso 1 1 calc R U . . .
C48 C 0.2895(8) -0.0567(7) 0.1888(7) 0.058(3) Uani 1 1 d . . . . .
H48 H 0.289841 -0.091931 0.222687 0.069 Uiso 1 1 calc R U . . .
C49 C 0.2259(8) -0.0481(7) 0.0745(6) 0.049(2) Uani 1 1 d . . . . .
H49 H 0.181055 -0.077443 0.025884 0.059 Uiso 1 1 calc R U . . .
C50 C 0.2888(7) 0.0468(6) 0.0925(5) 0.045(2) Uani 1 1 d . . . . .
H50 H 0.285431 0.079419 0.056938 0.054 Uiso 1 1 calc R U . . .
C51 C 0.9381(6) 0.7134(6) 0.3529(5) 0.0294(18) Uani 1 1 d . . . . .
C52 C 1.0463(5) 0.7656(5) 0.3631(4) 0.0285(18) Uani 1 1 d . . . . .
C53 C 1.1170(6) 0.7447(6) 0.4089(5) 0.038(2) Uani 1 1 d . . . . .
H53 H 1.097070 0.698542 0.432733 0.046 Uiso 1 1 calc R U . . .
C54 C 1.2168(6) 0.7931(6) 0.4188(5) 0.037(2) Uani 1 1 d . . . . .
H54 H 1.264119 0.779378 0.450123 0.044 Uiso 1 1 calc R U . . .
C55 C 1.2493(6) 0.8616(5) 0.3836(4) 0.0271(17) Uani 1 1 d . . . . .
C56 C 1.1772(6) 0.8808(6) 0.3389(5) 0.0313(19) Uani 1 1 d . . . . .
H56 H 1.196297 0.926743 0.314758 0.038 Uiso 1 1 calc R U . . .
C57 C 1.0781(6) 0.8338(6) 0.3295(5) 0.035(2) Uani 1 1 d . . . . .
H57 H 1.031263 0.848802 0.299271 0.042 Uiso 1 1 calc R U . . .
C58 C 1.3550(6) 0.9097(5) 0.3938(4) 0.0255(17) Uani 1 1 d . . . . .
C59 C 1.4096(6) 0.8645(5) 0.4004(4) 0.0279(17) Uani 1 1 d . . . . .
H59 H 1.377065 0.801598 0.396990 0.034 Uiso 1 1 calc R U . . .
C60 C 1.5113(5) 0.9102(5) 0.4121(4) 0.0238(16) Uani 1 1 d . . . . .
C61 C 1.5578(5) 1.0026(5) 0.4171(4) 0.0243(16) Uani 1 1 d . . . . .
H61 H 1.626428 1.034569 0.426153 0.029 Uiso 1 1 calc R U . . .
C62 C 1.5053(5) 1.0496(5) 0.4089(4) 0.0262(17) Uani 1 1 d . . . . .
C63 C 1.4045(6) 1.0027(5) 0.3968(4) 0.0266(17) Uani 1 1 d . . . . .
H63 H 1.368718 1.034059 0.390524 0.032 Uiso 1 1 calc R U . . .
C64 C 1.5571(5) 1.1488(5) 0.4109(4) 0.0259(17) Uani 1 1 d . . . . .
C65 C 1.6285(6) 1.1837(5) 0.3854(5) 0.0305(18) Uani 1 1 d . . . . .
H65 H 1.643473 1.144908 0.364755 0.037 Uiso 1 1 calc R U . . .
C66 C 1.6794(6) 1.2769(5) 0.3898(5) 0.0321(19) Uani 1 1 d . . . . .
H66 H 1.729398 1.300316 0.372914 0.038 Uiso 1 1 calc R U . . .
C67 C 1.6574(6) 1.3350(5) 0.4186(4) 0.0289(18) Uani 1 1 d . . . . .
C68 C 1.5838(6) 1.2989(5) 0.4435(5) 0.0315(19) Uani 1 1 d . . . . .
H68 H 1.567785 1.337348 0.463313 0.038 Uiso 1 1 calc R U . . .
C69 C 1.5336(6) 1.2064(5) 0.4395(5) 0.0326(19) Uani 1 1 d . . . . .
H69 H 1.483390 1.182642 0.456133 0.039 Uiso 1 1 calc R U . . .
C70 C 1.7137(6) 1.4344(5) 0.4251(5) 0.0325(19) Uani 1 1 d . . . . .
C71 C 1.5663(5) 0.8610(5) 0.4173(4) 0.0254(17) Uani 1 1 d . . . . .
C72 C 1.5239(6) 0.7799(5) 0.3669(5) 0.0311(18) Uani 1 1 d . . . . .
H72 H 1.457535 0.754956 0.330548 0.037 Uiso 1 1 calc R U . . .
C73 C 1.5774(6) 0.7355(5) 0.3691(5) 0.0309(18) Uani 1 1 d . . . . .
H73 H 1.547645 0.681552 0.334244 0.037 Uiso 1 1 calc R U . . .
C74 C 1.6758(6) 0.7711(5) 0.4235(4) 0.0271(17) Uani 1 1 d . . . . .
C75 C 1.7170(6) 0.8493(6) 0.4746(5) 0.0331(19) Uani 1 1 d . . . . .
H75 H 1.781475 0.871677 0.512766 0.040 Uiso 1 1 calc R U . . .
C76 C 1.6648(6) 0.8963(6) 0.4710(5) 0.0317(18) Uani 1 1 d . . . . .
H76 H 1.696152 0.951734 0.504640 0.038 Uiso 1 1 calc R U . . .
C77 C 1.7318(6) 0.7216(5) 0.4264(5) 0.0295(18) Uani 1 1 d . . . . .
C78 C 0.9924(7) 0.5973(7) 0.5598(5) 0.042(2) Uani 1 1 d . . . . .
H78 H 0.974803 0.554457 0.519913 0.051 Uiso 1 1 calc R U . . .
C79 C 1.0704(7) 0.6123(7) 0.6247(5) 0.045(2) Uani 1 1 d . . . . .
H79 H 1.104408 0.579623 0.628431 0.053 Uiso 1 1 calc R U . . .
C80 C 1.0984(6) 0.6759(6) 0.6844(5) 0.038(2) Uani 1 1 d . . . . .
C81 C 1.0452(7) 0.7214(7) 0.6756(5) 0.048(2) Uani 1 1 d . . . . .
H81 H 1.061496 0.765251 0.714218 0.058 Uiso 1 1 calc R U . . .
C82 C 0.9679(7) 0.7012(6) 0.6093(5) 0.042(2) Uani 1 1 d . . . . .
H82 H 0.931593 0.731965 0.604493 0.050 Uiso 1 1 calc R U . . .
C83 C 1.1826(7) 0.6986(7) 0.7553(5) 0.043(2) Uani 1 1 d . . . . .
H83 H 1.204460 0.751340 0.788355 0.052 Uiso 1 1 calc R U . . .
C84 C 1.2295(7) 0.6546(7) 0.7770(5) 0.044(2) Uani 1 1 d . . . . .
H84 H 1.206210 0.599384 0.746254 0.053 Uiso 1 1 calc R U . . .
C85 C 1.3186(6) 0.6858(7) 0.8480(5) 0.042(2) Uani 1 1 d . . . . .
C86 C 1.3407(6) 0.6263(6) 0.8822(5) 0.038(2) Uani 1 1 d . . . . .
H86 H 1.297981 0.563248 0.861963 0.045 Uiso 1 1 calc R U . . .
C87 C 1.4260(6) 0.6587(6) 0.9465(5) 0.0345(19) Uani 1 1 d . . . . .
H87 H 1.439173 0.616265 0.969165 0.041 Uiso 1 1 calc R U . . .
C88 C 1.4690(7) 0.8074(7) 0.9461(5) 0.044(2) Uani 1 1 d . . . . .
H88 H 1.512153 0.870003 0.968115 0.052 Uiso 1 1 calc R U . . .
C89 C 1.3837(7) 0.7783(7) 0.8810(5) 0.047(2) Uani 1 1 d . . . . .
H89 H 1.370106 0.821252 0.859350 0.056 Uiso 1 1 calc R U . . .
O16 O 0.2684(15) 0.1229(13) 0.3513(12) 0.111(7) Uani 0.5 1 d D U P . .
N8 N 0.3213(14) 0.2667(12) 0.3404(9) 0.071(4) Uani 0.5 1 d D U P . .
C95 C 0.3052(16) 0.1840(13) 0.3278(13) 0.075(6) Uani 0.5 1 d D U P . .
H95 H 0.326580 0.171492 0.294493 0.090 Uiso 0.5 1 calc R U P . .
C96 C 0.2995(16) 0.3054(14) 0.3881(10) 0.069(6) Uani 0.5 1 d D U P . .
H96A H 0.252643 0.255897 0.401188 0.083 Uiso 0.5 1 calc R U P . .
H96B H 0.263802 0.335782 0.362493 0.083 Uiso 0.5 1 calc R U P . .
C97 C 0.3884(17) 0.3734(16) 0.4570(11) 0.072(6) Uani 0.5 1 d D U P . .
H97A H 0.363894 0.395214 0.485353 0.108 Uiso 0.5 1 calc R U P . .
H97B H 0.423501 0.344159 0.484232 0.108 Uiso 0.5 1 calc R U P . .
H97C H 0.434702 0.424344 0.445392 0.108 Uiso 0.5 1 calc R U P . .
C98 C 0.3696(19) 0.3324(17) 0.3025(13) 0.089(7) Uani 0.5 1 d D U P . .
H98A H 0.422456 0.324276 0.297621 0.107 Uiso 0.5 1 calc R U P . .
H98B H 0.400474 0.395041 0.329502 0.107 Uiso 0.5 1 calc R U P . .
C99 C 0.288(3) 0.314(2) 0.2303(14) 0.119(11) Uani 0.5 1 d D U P . .
H99A H 0.317172 0.355623 0.204004 0.179 Uiso 0.5 1 calc R U P . .
H99B H 0.258464 0.251805 0.204118 0.179 Uiso 0.5 1 calc R U P . .
H99C H 0.236580 0.322255 0.235857 0.179 Uiso 0.5 1 calc R U P . .
O17 O 1.0313(10) 0.5222(9) 0.2761(7) 0.061(2) Uani 0.5 1 d D . P . .
N9 N 1.1520(11) 0.5089(10) 0.3178(7) 0.061(2) Uani 0.5 1 d D . P . .
C100 C 1.2323(12) 0.5366(14) 0.3827(9) 0.061(2) Uani 0.5 1 d D . P . .
H10A H 1.222000 0.486049 0.405945 0.074 Uiso 0.5 1 calc R U P . .
H10B H 1.239138 0.586237 0.413710 0.074 Uiso 0.5 1 calc R U P . .
C101 C 1.1162(15) 0.4251(11) 0.2771(10) 0.061(2) Uani 0.5 1 d D . P . .
H10C H 1.090823 0.430506 0.227511 0.074 Uiso 0.5 1 calc R U P . .
H10D H 1.055764 0.384851 0.283443 0.074 Uiso 0.5 1 calc R U P . .
C102 C 1.1194(12) 0.5650(12) 0.2976(10) 0.061(2) Uani 0.5 1 d D . P . .
H102 H 1.158607 0.626801 0.299853 0.074 Uiso 0.5 1 calc R U P . .
C103 C 1.3325(13) 0.5705(14) 0.3710(10) 0.061(2) Uani 0.5 1 d D . P . .
H10E H 1.390396 0.590481 0.417031 0.092 Uiso 0.5 1 calc R U P . .
H10F H 1.325456 0.520924 0.340505 0.092 Uiso 0.5 1 calc R U P . .
H10G H 1.342541 0.620807 0.348246 0.092 Uiso 0.5 1 calc R U P . .
C104 C 1.1611(15) 0.3722(13) 0.2764(10) 0.061(2) Uani 0.5 1 d D . P . .
H10H H 1.112168 0.315575 0.239655 0.092 Uiso 0.5 1 calc R U P . .
H10I H 1.218958 0.405355 0.266083 0.092 Uiso 0.5 1 calc R U P . .
H10J H 1.183362 0.359001 0.322871 0.092 Uiso 0.5 1 calc R U P . .
C105 C 0.5625(8) 0.9592(7) 0.1873(6) 0.052(3) Uani 1 1 d . . . . .
H10 H 0.582041 0.918291 0.170493 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6713(3) 1.0683(2) 0.22995(18) 0.0813(10) Uani 1 1 d . . . . .
Cl2 Cl 0.5159(3) 0.9167(2) 0.24887(19) 0.0821(10) Uani 1 1 d . . . . .
Cl3 Cl 0.4700(3) 0.9643(2) 0.11236(18) 0.0758(9) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O2 Cd1 O6 94.9(2) . 1_665 ?
O2 Cd1 N6 88.4(2) . 1_454 ?
O6 Cd1 N6 84.8(2) 1_665 1_454 ?
O2 Cd1 O4 94.66(19) . 1_655 ?
O6 Cd1 O4 140.6(2) 1_665 1_655 ?
N6 Cd1 O4 133.6(2) 1_454 1_655 ?
O2 Cd1 O1 173.5(2) . . ?
O6 Cd1 O1 88.7(2) 1_665 . ?
N6 Cd1 O1 97.2(2) 1_454 . ?
O4 Cd1 O1 79.2(2) 1_655 . ?
O2 Cd1 O5 102.7(2) . 1_655 ?
O6 Cd1 O5 156.8(2) 1_665 1_655 ?
N6 Cd1 O5 80.7(2) 1_454 1_655 ?
O4 Cd1 O5 53.48(19) 1_655 1_655 ?
O1 Cd1 O5 75.4(2) . 1_655 ?
O2 Cd1 C25 105.4(2) . 1_655 ?
O6 Cd1 C25 156.5(2) 1_665 1_655 ?
N6 Cd1 C25 107.1(2) 1_454 1_655 ?
O4 Cd1 C25 28.0(2) 1_655 1_655 ?
O1 Cd1 C25 70.1(2) . 1_655 ?
O5 Cd1 C25 26.5(2) 1_655 1_655 ?
O8A Cd2 O3 88(3) . . ?
O8A Cd2 O9 87(3) . . ?
O3 Cd2 O9 175.2(2) . . ?
O3 Cd2 O8 96.2(7) . . ?
O9 Cd2 O8 79.7(7) . . ?
O8A Cd2 N3 170(3) . . ?
O3 Cd2 N3 81.5(2) . . ?
O9 Cd2 N3 102.9(3) . . ?
O8 Cd2 N3 170.9(7) . . ?
O3 Cd2 O4 88.1(2) . 1_655 ?
O9 Cd2 O4 89.7(2) . 1_655 ?
O8 Cd2 O4 93.4(6) . 1_655 ?
N3 Cd2 O4 95.3(2) . 1_655 ?
O3 Cd2 O13 92.2(2) . 1_455 ?
O9 Cd2 O13 89.9(2) . 1_455 ?
O8 Cd2 O13 85.8(6) . 1_455 ?
N3 Cd2 O13 85.5(2) . 1_455 ?
O4 Cd2 O13 179.1(2) 1_655 1_455 ?
O10 Cd3 N5 93.1(3) . . ?
O10 Cd3 O11 141.1(3) . 1_445 ?
N5 Cd3 O11 96.9(2) . 1_445 ?
O10 Cd3 O14 112.6(2) . 1_455 ?
N5 Cd3 O14 90.1(2) . 1_455 ?
O11 Cd3 O14 104.9(2) 1_445 1_455 ?
O10 Cd3 O12 86.7(2) . 1_445 ?
N5 Cd3 O12 91.9(2) . 1_445 ?
O11 Cd3 O12 55.6(2) 1_445 1_445 ?
O14 Cd3 O12 160.5(2) 1_455 1_445 ?
O10 Cd3 O13 97.3(2) . 1_455 ?
N5 Cd3 O13 145.6(2) . 1_455 ?
O11 Cd3 O13 95.2(2) 1_445 1_455 ?
O14 Cd3 O13 55.64(19) 1_455 1_455 ?
O12 Cd3 O13 121.3(2) 1_445 1_455 ?
O10 Cd3 C70 114.2(3) . 1_445 ?
N5 Cd3 C70 94.1(3) . 1_445 ?
O11 Cd3 C70 27.8(2) 1_445 1_445 ?
O14 Cd3 C70 132.7(3) 1_455 1_445 ?
O12 Cd3 C70 27.9(2) 1_445 1_445 ?
O13 Cd3 C70 110.9(2) 1_455 1_445 ?
O10 Cd3 C77 108.5(2) . 1_455 ?
N5 Cd3 C77 118.1(3) . 1_455 ?
O11 Cd3 C77 99.6(2) 1_445 1_455 ?
O14 Cd3 C77 28.0(2) 1_455 1_455 ?
O12 Cd3 C77 144.6(2) 1_445 1_455 ?
O13 Cd3 C77 27.8(2) 1_455 1_455 ?
C70 Cd3 C77 124.1(2) 1_445 1_455 ?
C6 O2 Cd1 128.7(5) . . ?
C6 O3 Cd2 141.8(5) . . ?
C25 O4 Cd2 121.9(5) . 1_455 ?
C25 O4 Cd1 91.3(4) . 1_455 ?
Cd2 O4 Cd1 119.7(2) 1_455 1_455 ?
C25 O5 Cd1 86.8(5) . 1_455 ?
C33 O6 Cd1 101.7(6) . 1_445 ?
C51 O9 Cd2 143.5(6) . . ?
C51 O10 Cd3 134.1(6) . . ?
C70 O11 Cd3 93.3(5) . 1_665 ?
C70 O12 Cd3 90.2(5) . 1_665 ?
C77 O13 Cd3 90.4(5) . 1_655 ?
C77 O13 Cd2 127.7(5) . 1_655 ?
Cd3 O13 Cd2 116.7(2) 1_655 1_655 ?
C77 O14 Cd3 92.0(5) . 1_655 ?
C39 N3 C43 115.5(7) . . ?
C39 N3 Cd2 121.7(6) . . ?
C43 N3 Cd2 121.3(5) . . ?
C49 N4 C48 117.4(9) . . ?
C82 N5 C78 117.0(8) . . ?
C82 N5 Cd3 123.1(6) . . ?
C78 N5 Cd3 119.9(6) . . ?
C87 N6 C88 117.6(8) . . ?
C87 N6 Cd1 123.1(6) . 1_656 ?
C88 N6 Cd1 119.4(6) . 1_656 ?
C1 O1 Cd1 112.2(7) . . ?
O1 C1 N1 128.0(13) . . ?
O1 C1 N1A 111(3) . . ?
C1 N1 C2 120.7(13) . . ?
C1 N1 C4 119.5(13) . . ?
C2 N1 C4 119.8(11) . . ?
N1 C2 C3 111.5(15) . . ?
C5 C4 N1 113.2(15) . . ?
C1 N1A C2A 123(5) . . ?
C1 N1A C4A 123(4) . . ?
C2A N1A C4A 114(3) . . ?
N1A C2A C3A 111(3) . . ?
C5A C4A N1A 113(3) . . ?
O2 C6 O3 126.6(7) . . ?
O2 C6 C7 118.2(7) . . ?
O3 C6 C7 115.2(7) . . ?
C8 C7 C12 118.5(7) . . ?
C8 C7 C6 120.0(7) . . ?
C12 C7 C6 121.5(7) . . ?
C9 C8 C7 120.6(8) . . ?
C8 C9 C10 121.9(8) . . ?
C11 C10 C9 117.5(7) . . ?
C11 C10 C13 121.8(7) . . ?
C9 C10 C13 120.6(7) . . ?
C10 C11 C12 121.0(7) . . ?
C11 C12 C7 120.5(8) . . ?
C14 C13 C18 118.9(7) . . ?
C14 C13 C10 120.2(7) . . ?
C18 C13 C10 120.7(7) . . ?
C13 C14 C15 120.9(7) . . ?
C16 C15 C14 117.4(7) . . ?
C16 C15 C32 120.8(7) . . ?
C14 C15 C32 121.5(7) . . ?
C17 C16 C15 122.4(7) . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 C19 119.7(7) . . ?
C18 C17 C19 120.5(7) . . ?
C17 C18 C13 120.7(7) . . ?
C24 C19 C20 119.7(7) . . ?
C24 C19 C17 120.3(7) . . ?
C20 C19 C17 119.9(8) . . ?
C21 C20 C19 120.1(8) . . ?
C20 C21 C22 120.0(7) . . ?
C23 C22 C21 119.2(7) . . ?
C23 C22 C25 121.5(7) . . ?
C21 C22 C25 119.3(7) . . ?
C22 C23 C24 120.5(8) . . ?
C19 C24 C23 120.5(7) . . ?
O5 C25 O4 123.2(7) . . ?
O5 C25 C22 119.7(8) . . ?
O4 C25 C22 117.0(7) . . ?
O5 C25 Cd1 66.7(4) . 1_455 ?
O4 C25 Cd1 60.6(4) . 1_455 ?
C22 C25 Cd1 154.6(5) . 1_455 ?
C28 C27 C32 122.6(8) . . ?
C29 C28 C27 119.9(8) . . ?
C28 C29 C30 118.8(7) . . ?
C28 C29 C33 120.3(8) . . ?
C30 C29 C33 120.8(8) . . ?
C31 C30 C29 121.3(8) . . ?
C30 C31 C32 121.6(8) . . ?
C27 C32 C31 115.7(7) . . ?
C27 C32 C15 122.4(7) . . ?
C31 C32 C15 122.0(7) . . ?
O7 C33 O6 122.1(8) . . ?
O7 C33 C29 121.2(8) . . ?
O6 C33 C29 116.7(8) . . ?
C34 O8 Cd2 145(2) . . ?
C34 N2 C37 118.3(16) . . ?
C34 N2 C35 118.4(17) . . ?
C37 N2 C35 123.0(14) . . ?
O8 C34 N2 124(2) . . ?
N2 C35 C36 108(2) . . ?
C38 C37 N2 114.4(18) . . ?
C34A O8A Cd2 140(10) . . ?
C35A N2A C37A 120(6) . . ?
C35A N2A C34A 126(7) . . ?
C37A N2A C34A 113(6) . . ?
O8A C34A N2A 148(10) . . ?
N2A C35A C36A 115(7) . . ?
C38A C37A N2A 132(9) . . ?
N3 C39 C40 124.7(8) . . ?
C39 C40 C41 119.5(8) . . ?
C42 C41 C40 116.4(8) . . ?
C42 C41 C44 119.0(8) . . ?
C40 C41 C44 124.5(8) . . ?
C43 C42 C41 120.6(8) . . ?
N3 C43 C42 123.2(8) . . ?
C45 C44 C41 125.4(9) . . ?
C44 C45 C46 124.8(9) . . ?
C50 C46 C47 117.1(9) . . ?
C50 C46 C45 124.2(9) . . ?
C47 C46 C45 118.7(9) . . ?
C48 C47 C46 119.0(10) . . ?
N4 C48 C47 123.3(10) . . ?
N4 C49 C50 124.4(10) . . ?
C46 C50 C49 118.8(9) . . ?
O10 C51 O9 126.6(7) . . ?
O10 C51 C52 116.6(7) . . ?
O9 C51 C52 116.8(7) . . ?
C57 C52 C53 118.8(7) . . ?
C57 C52 C51 122.0(7) . . ?
C53 C52 C51 119.1(7) . . ?
C54 C53 C52 119.3(8) . . ?
C53 C54 C55 122.2(8) . . ?
C56 C55 C54 117.0(7) . . ?
C56 C55 C58 122.3(7) . . ?
C54 C55 C58 120.7(7) . . ?
C57 C56 C55 121.2(7) . . ?
C52 C57 C56 121.5(8) . . ?
C63 C58 C59 117.6(7) . . ?
C63 C58 C55 120.8(7) . . ?
C59 C58 C55 121.5(7) . . ?
C58 C59 C60 122.0(7) . . ?
C61 C60 C59 118.1(7) . . ?
C61 C60 C71 120.8(6) . . ?
C59 C60 C71 121.0(7) . . ?
C60 C61 C62 121.5(7) . . ?
C63 C62 C61 119.2(7) . . ?
C63 C62 C64 120.9(7) . . ?
C61 C62 C64 119.8(6) . . ?
C62 C63 C58 121.4(7) . . ?
C65 C64 C69 119.4(7) . . ?
C65 C64 C62 120.3(7) . . ?
C69 C64 C62 120.3(7) . . ?
C64 C65 C66 120.2(8) . . ?
C67 C66 C65 121.0(7) . . ?
C66 C67 C68 118.4(7) . . ?
C66 C67 C70 120.9(7) . . ?
C68 C67 C70 120.6(7) . . ?
C67 C68 C69 120.6(8) . . ?
C68 C69 C64 120.4(7) . . ?
O11 C70 O12 120.8(7) . . ?
O11 C70 C67 119.7(7) . . ?
O12 C70 C67 119.5(8) . . ?
O11 C70 Cd3 59.0(4) . 1_665 ?
O12 C70 Cd3 61.9(4) . 1_665 ?
C67 C70 Cd3 178.0(6) . 1_665 ?
C76 C71 C72 118.0(7) . . ?
C76 C71 C60 120.7(7) . . ?
C72 C71 C60 121.2(7) . . ?
C73 C72 C71 121.6(8) . . ?
C72 C73 C74 119.9(8) . . ?
C75 C74 C73 118.9(7) . . ?
C75 C74 C77 121.6(7) . . ?
C73 C74 C77 119.4(7) . . ?
C74 C75 C76 121.3(8) . . ?
C71 C76 C75 120.1(8) . . ?
O13 C77 O14 121.5(7) . . ?
O13 C77 C74 120.4(7) . . ?
O14 C77 C74 118.0(8) . . ?
O13 C77 Cd3 61.8(4) . 1_655 ?
O14 C77 Cd3 60.1(4) . 1_655 ?
C74 C77 Cd3 171.1(5) . 1_655 ?
N5 C78 C79 122.3(9) . . ?
C78 C79 C80 119.9(9) . . ?
C81 C80 C79 117.3(8) . . ?
C81 C80 C83 118.9(9) . . ?
C79 C80 C83 123.8(9) . . ?
C82 C81 C80 118.9(9) . . ?
N5 C82 C81 124.6(9) . . ?
C84 C83 C80 127.7(10) . . ?
C83 C84 C85 124.1(10) . . ?
C86 C85 C89 117.6(9) . . ?
C86 C85 C84 122.2(9) . . ?
C89 C85 C84 120.2(9) . . ?
C85 C86 C87 119.9(9) . . ?
N6 C87 C86 123.7(8) . . ?
N6 C88 C89 121.1(9) . . ?
C85 C89 C88 120.1(9) . . ?
C95 N8 C96 127.6(18) . . ?
C95 N8 C98 120.0(18) . . ?
C96 N8 C98 112.4(17) . . ?
O16 C95 N8 131(2) . . ?
N8 C96 C97 117.2(18) . . ?
N8 C98 C99 107.2(18) . . ?
C102 N9 C100 118.6(16) . . ?
C102 N9 C101 125.5(15) . . ?
C100 N9 C101 115.8(16) . . ?
N9 C100 C103 108.9(14) . . ?
N9 C101 C104 132.5(18) . . ?
O17 C102 N9 105.6(16) . . ?
Cl2 C105 Cl3 111.3(6) . . ?
Cl2 C105 Cl1 109.3(6) . . ?
Cl3 C105 Cl1 110.5(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.237(5) . ?
Cd1 O6 2.265(6) 1_665 ?
Cd1 N6 2.344(7) 1_454 ?
Cd1 O4 2.387(5) 1_655 ?
Cd1 O1 2.424(6) . ?
Cd1 O5 2.519(6) 1_655 ?
Cd1 C25 2.738(8) 1_655 ?
Cd2 O8A 2.20(9) . ?
Cd2 O3 2.227(5) . ?
Cd2 O9 2.229(6) . ?
Cd2 O8 2.25(2) . ?
Cd2 N3 2.337(7) . ?
Cd2 O4 2.354(5) 1_655 ?
Cd2 O13 2.415(6) 1_455 ?
Cd3 O10 2.188(6) . ?
Cd3 N5 2.291(7) . ?
Cd3 O11 2.309(6) 1_445 ?
Cd3 O14 2.339(6) 1_455 ?
Cd3 O12 2.374(6) 1_445 ?
Cd3 O13 2.378(5) 1_455 ?
Cd3 C70 2.691(8) 1_445 ?
Cd3 C77 2.697(8) 1_455 ?
O2 C6 1.247(9) . ?
O3 C6 1.260(9) . ?
O4 C25 1.287(10) . ?
O5 C25 1.226(10) . ?
O6 C33 1.262(11) . ?
O7 C33 1.252(12) . ?
O9 C51 1.250(10) . ?
O10 C51 1.242(10) . ?
O11 C70 1.256(10) . ?
O12 C70 1.258(10) . ?
O13 C77 1.257(10) . ?
O14 C77 1.266(10) . ?
N3 C39 1.337(11) . ?
N3 C43 1.364(11) . ?
N4 C49 1.310(13) . ?
N4 C48 1.320(14) . ?
N5 C82 1.321(11) . ?
N5 C78 1.344(11) . ?
N6 C87 1.332(11) . ?
N6 C88 1.356(11) . ?
O1 C1 1.248(12) . ?
C1 N1 1.319(13) . ?
C1 N1A 1.34(2) . ?
N1 C2 1.445(18) . ?
N1 C4 1.511(17) . ?
C2 C3 1.48(2) . ?
C4 C5 1.42(2) . ?
N1A C2A 1.46(3) . ?
N1A C4A 1.53(2) . ?
C2A C3A 1.48(3) . ?
C4A C5A 1.42(3) . ?
C6 C7 1.517(10) . ?
C7 C8 1.375(11) . ?
C7 C12 1.395(11) . ?
C8 C9 1.375(11) . ?
C9 C10 1.388(11) . ?
C10 C11 1.387(11) . ?
C10 C13 1.492(10) . ?
C11 C12 1.388(11) . ?
C13 C14 1.389(11) . ?
C13 C18 1.407(11) . ?
C14 C15 1.414(11) . ?
C15 C16 1.405(11) . ?
C15 C32 1.472(11) . ?
C16 C17 1.360(11) . ?
C17 C18 1.385(11) . ?
C17 C19 1.506(10) . ?
C19 C24 1.384(12) . ?
C19 C20 1.394(11) . ?
C20 C21 1.389(11) . ?
C21 C22 1.412(11) . ?
C22 C23 1.381(11) . ?
C22 C25 1.513(10) . ?
C23 C24 1.391(11) . ?
C27 C28 1.383(11) . ?
C27 C32 1.412(11) . ?
C28 C29 1.383(11) . ?
C29 C30 1.402(11) . ?
C29 C33 1.498(11) . ?
C30 C31 1.361(11) . ?
C31 C32 1.419(11) . ?
O8 C34 1.14(3) . ?
N2 C34 1.373(19) . ?
N2 C37 1.49(2) . ?
N2 C35 1.51(3) . ?
C35 C36 1.52(3) . ?
C37 C38 1.38(2) . ?
O8A C34A 0.90(11) . ?
N2A C35A 1.29(9) . ?
N2A C37A 1.45(10) . ?
N2A C34A 1.48(8) . ?
C35A C36A 1.85(10) . ?
C37A C38A 1.14(10) . ?
C39 C40 1.390(12) . ?
C40 C41 1.395(12) . ?
C41 C42 1.392(12) . ?
C41 C44 1.456(12) . ?
C42 C43 1.385(12) . ?
C44 C45 1.344(13) . ?
C45 C46 1.471(13) . ?
C46 C50 1.378(13) . ?
C46 C47 1.403(13) . ?
C47 C48 1.401(14) . ?
C49 C50 1.403(13) . ?
C51 C52 1.508(10) . ?
C52 C57 1.374(11) . ?
C52 C53 1.401(11) . ?
C53 C54 1.389(11) . ?
C54 C55 1.402(11) . ?
C55 C56 1.391(11) . ?
C55 C58 1.472(10) . ?
C56 C57 1.380(11) . ?
C58 C63 1.398(10) . ?
C58 C59 1.402(11) . ?
C59 C60 1.403(10) . ?
C60 C61 1.382(10) . ?
C60 C71 1.468(10) . ?
C61 C62 1.394(10) . ?
C62 C63 1.388(10) . ?
C62 C64 1.498(10) . ?
C64 C65 1.365(11) . ?
C64 C69 1.390(11) . ?
C65 C66 1.397(11) . ?
C66 C67 1.382(11) . ?
C67 C68 1.386(11) . ?
C67 C70 1.485(11) . ?
C68 C69 1.387(11) . ?
C71 C76 1.398(11) . ?
C71 C72 1.400(11) . ?
C72 C73 1.389(11) . ?
C73 C74 1.401(11) . ?
C74 C75 1.377(12) . ?
C74 C77 1.495(11) . ?
C75 C76 1.402(11) . ?
C78 C79 1.384(12) . ?
C79 C80 1.392(13) . ?
C80 C81 1.380(13) . ?
C80 C83 1.479(12) . ?
C81 C82 1.378(12) . ?
C83 C84 1.284(13) . ?
C84 C85 1.493(13) . ?
C85 C86 1.363(13) . ?
C85 C89 1.393(14) . ?
C86 C87 1.379(12) . ?
C88 C89 1.397(13) . ?
O16 C95 1.170(17) . ?
N8 C95 1.305(16) . ?
N8 C96 1.403(16) . ?
N8 C98 1.489(16) . ?
C96 C97 1.518(17) . ?
C98 C99 1.490(18) . ?
O17 C102 1.171(15) . ?
N9 C102 1.305(15) . ?
N9 C100 1.358(15) . ?
N9 C101 1.369(15) . ?
C100 C103 1.598(17) . ?
C101 C104 1.404(17) . ?
C105 Cl2 1.739(11) . ?
C105 Cl3 1.763(11) . ?
C105 Cl1 1.766(11) . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
