#------------------------------------------------------------------------------
#$Date: 2019-11-26 09:19:29 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/33/4133330.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_4133330
loop_
_publ_author_name
'McGuirk, C. Michael'
'Runčevski, Tomče'
'Oktawiec, Julia'
'Turkiewicz, Ari'
'Taylor, Mercedes K.'
'Long, Jeffrey R.'
_publ_section_title
;
 Influence of Metal Substitution on the Pressure-Induced Phase Change in
 Flexible Zeolitic Imidazolate Frameworks.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15924
_journal_page_last               15933
_journal_paper_doi               10.1021/jacs.8b09631
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C168 H120 Cd12 N48, 10(C H2 Cl2)'
_chemical_formula_sum            'C178 H140 Cd12 Cl20 N48'
_chemical_formula_weight         5009.17
_chemical_name_common            'CdIF-13 CH2Cl2-solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-05-17
_audit_creation_method
;
Olex2 1.2
(compiled Nov 22 2016 11:51:51 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.366(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.7241(7)
_cell_length_b                   21.4248(10)
_cell_length_c                   17.2433(7)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.733
_cell_measurement_theta_min      2.260
_cell_volume                     4993.5(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II CMOS detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8856
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51726
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        30.594
_diffrn_reflns_theta_max         30.594
_diffrn_reflns_theta_min         1.925
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.836
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1925 before and 0.0910 after correction.
The Ratio of minimum to maximum transmission is 0.7297.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0592
_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)+(0.0570P)²+41.0244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6092
_reflns_number_total             7939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b09631_si_003.cif
_cod_data_source_block           cmm034s_sq
_cod_database_code               4133330
_shelx_shelxl_version_number     2017/1
_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   0.907
_shelx_estimated_absorpt_t_min   0.692
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl4 \\sim C44 \\sim Cl3: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
3. Rigid body (RIGU) restrains
 Cl4, C44, Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C42(H42)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Cd1 Cd 0.61581(5) 0.62928(3) -0.15285(4) 0.0425(2) Uani 1 1 d . .
Cd2 Cd 0.43851(5) 0.66162(3) 0.11078(4) 0.0422(2) Uani 1 1 d . .
Cd3 Cd 0.51094(5) 0.71232(3) 0.48196(4) 0.0472(2) Uani 1 1 d . .
N1 N 0.7664(6) 0.6555(3) -0.1292(5) 0.0457(18) Uani 1 1 d . .
N2 N 0.9063(6) 0.7116(4) -0.0813(5) 0.0469(18) Uani 1 1 d . .
N3 N 0.5508(5) 0.6850(3) -0.0809(4) 0.0408(17) Uani 1 1 d . .
N4 N 0.4825(5) 0.6975(3) 0.0139(4) 0.0367(16) Uani 1 1 d . .
N5 N 0.4113(6) 0.5620(3) 0.0758(4) 0.0449(18) Uani 1 1 d . .
N6 N 0.3796(6) 0.4614(3) 0.0936(4) 0.0430(17) Uani 1 1 d . .
N7 N 0.5250(6) 0.6602(4) 0.2464(4) 0.0482(19) Uani 1 1 d . .
N8 N 0.5438(6) 0.6722(3) 0.3812(4) 0.0464(18) Uani 1 1 d . .
N9 N 0.6479(6) 0.7588(4) 0.5667(5) 0.0486(19) Uani 1 1 d . .
N10 N 0.7953(5) 0.8066(3) 0.6073(4) 0.0415(17) Uani 1 1 d . .
N11 N 0.4806(6) 0.6593(4) 0.5775(4) 0.0503(19) Uani 1 1 d . .
N12 N 0.5225(6) 0.6360(3) 0.7135(4) 0.0466(18) Uani 1 1 d . .
C1 C 0.8097(7) 0.7110(4) -0.1059(6) 0.046(2) Uani 1 1 d . .
H1 H 0.773819 0.746901 -0.107041 0.055 Uiso 1 1 calc R .
C2 C 0.8464(8) 0.6152(5) -0.1139(6) 0.056(3) Uani 1 1 d . .
C3 C 0.9321(7) 0.6509(5) -0.0851(6) 0.052(2) Uani 1 1 d . .
C4 C 1.0267(8) 0.6233(5) -0.0653(7) 0.063(3) Uani 1 1 d . .
H4 H 1.083775 0.647432 -0.048194 0.076 Uiso 1 1 calc R .
C5 C 1.0300(9) 0.5596(6) -0.0726(8) 0.074(3) Uani 1 1 d . .
H5 H 1.090981 0.539803 -0.056197 0.088 Uiso 1 1 calc R .
C6 C 0.9435(11) 0.5241(6) -0.1041(9) 0.082(4) Uani 1 1 d . .
H6 H 0.948161 0.481440 -0.111750 0.099 Uiso 1 1 calc R .
C7 C 0.8498(9) 0.5505(5) -0.1245(7) 0.064(3) Uani 1 1 d . .
H7 H 0.792657 0.526363 -0.144175 0.077 Uiso 1 1 calc R .
C8 C 0.5248(6) 0.6595(4) -0.0226(5) 0.040(2) Uani 1 1 d . .
H8 H 0.535544 0.617513 -0.008161 0.048 Uiso 1 1 calc R .
C9 C 0.5221(7) 0.7461(4) -0.0841(5) 0.043(2) Uani 1 1 d . .
C10 C 0.4792(6) 0.7549(4) -0.0257(5) 0.040(2) Uani 1 1 d . .
C11 C 0.4444(7) 0.8129(4) -0.0127(6) 0.049(2) Uani 1 1 d . .
H11 H 0.417733 0.818579 0.027448 0.059 Uiso 1 1 calc R .
C12 C 0.4515(8) 0.8607(5) -0.0618(6) 0.056(3) Uani 1 1 d . .
H12 H 0.427845 0.899791 -0.055605 0.067 Uiso 1 1 calc R .
C13 C 0.4935(8) 0.8529(5) -0.1217(6) 0.060(3) Uani 1 1 d . .
H13 H 0.497530 0.887035 -0.153544 0.073 Uiso 1 1 calc R .
C14 C 0.5289(7) 0.7956(5) -0.1340(6) 0.052(2) Uani 1 1 d . .
H14 H 0.556076 0.790363 -0.173908 0.062 Uiso 1 1 calc R .
C15 C 0.4280(7) 0.5138(4) 0.1277(5) 0.042(2) Uani 1 1 d . .
H15 H 0.470780 0.516376 0.184360 0.050 Uiso 1 1 calc R .
C16 C 0.3442(6) 0.5391(4) -0.0017(5) 0.0369(19) Uani 1 1 d . .
C17 C 0.3250(6) 0.4767(4) 0.0107(5) 0.0386(19) Uani 1 1 d . .
C18 C 0.2594(7) 0.4414(4) -0.0568(5) 0.048(2) Uani 1 1 d . .
H18 H 0.245445 0.400020 -0.049512 0.058 Uiso 1 1 calc R .
C19 C 0.2168(7) 0.4701(5) -0.1338(6) 0.052(2) Uani 1 1 d . .
H19 H 0.173772 0.447433 -0.179663 0.062 Uiso 1 1 calc R .
C20 C 0.2359(7) 0.5316(5) -0.1452(5) 0.051(2) Uani 1 1 d . .
H20 H 0.205080 0.549105 -0.198663 0.061 Uiso 1 1 calc R .
C21 C 0.2986(7) 0.5680(4) -0.0810(5) 0.046(2) Uani 1 1 d . .
H21 H 0.310247 0.609620 -0.089375 0.056 Uiso 1 1 calc R .
C22 C 0.4962(7) 0.6883(4) 0.3011(5) 0.049(2) Uani 1 1 d . .
H22 H 0.445465 0.717624 0.284314 0.059 Uiso 1 1 calc R .
C23 C 0.5987(7) 0.6194(4) 0.2959(6) 0.047(2) Uani 1 1 d . .
C24 C 0.6114(7) 0.6281(4) 0.3794(5) 0.046(2) Uani 1 1 d . .
C25 C 0.6802(8) 0.5925(5) 0.4438(6) 0.060(3) Uani 1 1 d . .
H25 H 0.687641 0.597188 0.499611 0.072 Uiso 1 1 calc R .
C26 C 0.7363(8) 0.5505(5) 0.4222(7) 0.065(3) Uani 1 1 d . .
H26 H 0.782580 0.526325 0.464129 0.078 Uiso 1 1 calc R .
C27 C 0.7257(8) 0.5431(5) 0.3379(7) 0.062(3) Uani 1 1 d . .
H27 H 0.764821 0.514339 0.324918 0.075 Uiso 1 1 calc R .
C28 C 0.6574(7) 0.5784(4) 0.2741(6) 0.052(2) Uani 1 1 d . .
H28 H 0.651047 0.574663 0.218453 0.062 Uiso 1 1 calc R .
C29 C 0.7331(7) 0.7641(4) 0.5577(5) 0.045(2) Uani 1 1 d . .
H29 H 0.748271 0.739944 0.519608 0.054 Uiso 1 1 calc R .
C30 C 0.6541(7) 0.8032(4) 0.6265(6) 0.046(2) Uani 1 1 d . .
C31 C 0.7458(7) 0.8320(4) 0.6517(5) 0.042(2) Uani 1 1 d . .
C32 C 0.7721(8) 0.8802(4) 0.7130(6) 0.055(3) Uani 1 1 d . .
H32 H 0.833418 0.899770 0.731145 0.066 Uiso 1 1 calc R .
C33 C 0.7041(10) 0.8968(5) 0.7440(7) 0.070(3) Uani 1 1 d . .
H33 H 0.720050 0.928138 0.784552 0.084 Uiso 1 1 calc R .
C34 C 0.6114(10) 0.8686(5) 0.7176(7) 0.068(3) Uani 1 1 d . .
H34 H 0.566376 0.882236 0.739526 0.082 Uiso 1 1 calc R .
C35 C 0.5854(9) 0.8204(5) 0.6589(7) 0.062(3) Uani 1 1 d . .
H35 H 0.524428 0.800452 0.642062 0.075 Uiso 1 1 calc R .
C36 C 0.5530(7) 0.6538(5) 0.6547(6) 0.051(2) Uani 1 1 d . .
H36 H 0.619024 0.661805 0.665764 0.061 Uiso 1 1 calc R .
C37 C 0.3943(7) 0.6476(4) 0.5879(6) 0.050(2) Uani 1 1 d . .
C38 C 0.4216(7) 0.6326(4) 0.6734(6) 0.047(2) Uani 1 1 d . .
C39 C 0.3488(8) 0.6199(5) 0.7053(7) 0.057(3) Uani 1 1 d . .
H39 H 0.365382 0.611612 0.762281 0.068 Uiso 1 1 calc R .
C40 C 0.2535(8) 0.6203(5) 0.6485(7) 0.064(3) Uani 1 1 d . .
H40 H 0.203995 0.610720 0.667289 0.076 Uiso 1 1 calc R .
C41 C 0.2262(8) 0.6344(5) 0.5637(7) 0.062(3) Uani 1 1 d . .
H41 H 0.159549 0.635286 0.527730 0.075 Uiso 1 1 calc R .
C42 C 0.2968(8) 0.6472(5) 0.5320(6) 0.055(3) Uani 1 1 d . .
H42 H 0.279155 0.655141 0.474848 0.066 Uiso 1 1 calc R .
Cl1 Cl 0.7034(3) 0.71601(14) 0.17014(17) 0.0771(8) Uani 1 1 d . .
Cl2 Cl 0.7013(3) 0.78111(15) 0.3180(2) 0.0837(9) Uani 1 1 d . .
C43 C 0.7684(8) 0.7345(6) 0.2767(7) 0.071(3) Uani 1 1 d . .
H43A H 0.786699 0.696093 0.309028 0.085 Uiso 1 1 calc R .
H43B H 0.828928 0.756032 0.283146 0.085 Uiso 1 1 calc R .
Cl3 Cl 0.3698(3) 0.84931(18) 0.1784(2) 0.0978(11) Uani 1 1 d . U
Cl4 Cl 0.4719(4) 0.9578(2) 0.1492(3) 0.1305(17) Uani 1 1 d . U
C44 C 0.4651(17) 0.9008(10) 0.2162(10) 0.176(10) Uani 1 1 d . U
H44A H 0.526329 0.877249 0.235361 0.211 Uiso 1 1 calc R .
H44B H 0.461953 0.921110 0.265346 0.211 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 0.0060 0.0030
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Cd Cd -0.3950 1.7880
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Cl Cl 0.2050 0.2460
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0100 0.0050
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
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
N1 Cd1 N3 113.3(3) . .
N1 Cd1 N6 107.7(3) . 3_665
N1 Cd1 N12 110.7(3) . 1_554
N6 Cd1 N3 99.1(3) 3_665 .
N12 Cd1 N3 109.3(3) 1_554 .
N12 Cd1 N6 116.4(3) 1_554 3_665
N4 Cd2 N5 102.1(3) . .
N4 Cd2 N7 127.6(3) . .
N4 Cd2 N10 116.7(3) . 4_575
N7 Cd2 N5 104.2(3) . .
N7 Cd2 N10 100.4(3) . 4_575
N10 Cd2 N5 102.9(3) 4_575 .
N8 Cd3 N2 103.4(3) . 4_576
N8 Cd3 N9 106.0(3) . .
N8 Cd3 N11 125.2(3) . .
N9 Cd3 N2 105.6(3) . 4_576
N11 Cd3 N2 116.4(3) . 4_576
N11 Cd3 N9 98.1(3) . .
C1 N1 Cd1 128.3(6) . .
C1 N1 C2 103.1(8) . .
C2 N1 Cd1 126.8(6) . .
C1 N2 Cd3 128.4(6) . 4_675
C1 N2 C3 105.1(8) . .
C3 N2 Cd3 125.1(6) . 4_675
C8 N3 Cd1 121.7(6) . .
C8 N3 C9 104.2(7) . .
C9 N3 Cd1 133.9(6) . .
C8 N4 Cd2 119.4(5) . .
C8 N4 C10 103.9(6) . .
C10 N4 Cd2 136.7(5) . .
C15 N5 Cd2 127.0(6) . .
C15 N5 C16 104.2(7) . .
C16 N5 Cd2 125.6(6) . .
C15 N6 Cd1 129.1(6) . 3_665
C15 N6 C17 104.4(7) . .
C17 N6 Cd1 126.6(6) . 3_665
C22 N7 Cd2 122.9(6) . .
C22 N7 C23 104.0(7) . .
C23 N7 Cd2 130.6(6) . .
C22 N8 Cd3 122.7(6) . .
C22 N8 C24 104.1(7) . .
C24 N8 Cd3 133.2(6) . .
C29 N9 Cd3 128.3(6) . .
C29 N9 C30 104.0(8) . .
C30 N9 Cd3 125.4(6) . .
C29 N10 Cd2 129.5(6) . 4_676
C29 N10 C31 104.4(7) . .
C31 N10 Cd2 125.7(6) . 4_676
C36 N11 Cd3 118.3(6) . .
C36 N11 C37 105.5(7) . .
C37 N11 Cd3 131.9(6) . .
C36 N12 Cd1 124.9(7) . 1_556
C36 N12 C38 104.9(8) . .
C38 N12 Cd1 129.5(6) . 1_556
N1 C1 H1 122.1 . .
N2 C1 N1 115.7(8) . .
N2 C1 H1 122.1 . .
N1 C2 C7 131.0(10) . .
C3 C2 N1 107.8(9) . .
C3 C2 C7 121.2(10) . .
N2 C3 C2 108.2(9) . .
N2 C3 C4 130.4(10) . .
C2 C3 C4 121.4(10) . .
C3 C4 H4 121.4 . .
C5 C4 C3 117.2(10) . .
C5 C4 H4 121.4 . .
C4 C5 H5 119.4 . .
C4 C5 C6 121.1(11) . .
C6 C5 H5 119.4 . .
C5 C6 H6 118.9 . .
C5 C6 C7 122.2(11) . .
C7 C6 H6 118.9 . .
C2 C7 H7 121.6 . .
C6 C7 C2 116.7(11) . .
C6 C7 H7 121.6 . .
N3 C8 H8 122.0 . .
N4 C8 N3 116.0(8) . .
N4 C8 H8 122.0 . .
N3 C9 C10 108.7(7) . .
N3 C9 C14 130.9(8) . .
C14 C9 C10 120.4(8) . .
N4 C10 C9 107.1(7) . .
C11 C10 N4 130.5(8) . .
C11 C10 C9 122.3(8) . .
C10 C11 H11 121.7 . .
C12 C11 C10 116.6(8) . .
C12 C11 H11 121.7 . .
C11 C12 H12 118.9 . .
C11 C12 C13 122.2(9) . .
C13 C12 H12 118.9 . .
C12 C13 H13 119.4 . .
C14 C13 C12 121.3(9) . .
C14 C13 H13 119.4 . .
C9 C14 H14 121.4 . .
C13 C14 C9 117.2(9) . .
C13 C14 H14 121.4 . .
N5 C15 N6 115.7(8) . .
N5 C15 H15 122.2 . .
N6 C15 H15 122.2 . .
N5 C16 C17 107.4(7) . .
N5 C16 C21 131.3(8) . .
C17 C16 C21 121.4(8) . .
N6 C17 C16 108.4(7) . .
N6 C17 C18 131.4(8) . .
C16 C17 C18 120.2(8) . .
C17 C18 H18 121.2 . .
C19 C18 C17 117.6(9) . .
C19 C18 H18 121.2 . .
C18 C19 H19 119.1 . .
C18 C19 C20 121.8(9) . .
C20 C19 H19 119.1 . .
C19 C20 H20 118.7 . .
C21 C20 C19 122.7(8) . .
C21 C20 H20 118.7 . .
C16 C21 H21 121.8 . .
C20 C21 C16 116.4(9) . .
C20 C21 H21 121.8 . .
N7 C22 H22 122.0 . .
N8 C22 N7 116.0(9) . .
N8 C22 H22 122.0 . .
C24 C23 N7 107.6(8) . .
C28 C23 N7 130.6(9) . .
C28 C23 C24 121.6(9) . .
N8 C24 C23 108.3(8) . .
N8 C24 C25 131.1(8) . .
C23 C24 C25 120.6(9) . .
C24 C25 H25 121.1 . .
C26 C25 C24 117.9(10) . .
C26 C25 H25 121.1 . .
C25 C26 H26 119.3 . .
C25 C26 C27 121.5(10) . .
C27 C26 H26 119.3 . .
C26 C27 H27 119.7 . .
C28 C27 C26 120.5(10) . .
C28 C27 H27 119.7 . .
C23 C28 H28 121.1 . .
C27 C28 C23 117.8(9) . .
C27 C28 H28 121.1 . .
N9 C29 N10 115.0(8) . .
N9 C29 H29 122.5 . .
N10 C29 H29 122.5 . .
N9 C30 C31 108.1(8) . .
N9 C30 C35 129.9(10) . .
C35 C30 C31 122.0(9) . .
N10 C31 C30 108.4(8) . .
N10 C31 C32 131.4(9) . .
C30 C31 C32 120.2(8) . .
C31 C32 H32 121.3 . .
C33 C32 C31 117.3(10) . .
C33 C32 H32 121.3 . .
C32 C33 H33 118.7 . .
C32 C33 C34 122.6(10) . .
C34 C33 H33 118.7 . .
C33 C34 H34 119.7 . .
C35 C34 C33 120.7(10) . .
C35 C34 H34 119.7 . .
C30 C35 C34 117.2(10) . .
C30 C35 H35 121.4 . .
C34 C35 H35 121.4 . .
N11 C36 H36 122.9 . .
N12 C36 N11 114.3(9) . .
N12 C36 H36 122.9 . .
N11 C37 C38 106.4(8) . .
N11 C37 C42 132.2(9) . .
C42 C37 C38 121.3(9) . .
N12 C38 C37 108.8(8) . .
N12 C38 C39 130.6(9) . .
C37 C38 C39 120.5(9) . .
C38 C39 H39 121.8 . .
C40 C39 C38 116.4(9) . .
C40 C39 H39 121.8 . .
C39 C40 H40 118.4 . .
C39 C40 C41 123.1(10) . .
C41 C40 H40 118.4 . .
C40 C41 H41 119.6 . .
C42 C41 C40 120.8(10) . .
C42 C41 H41 119.6 . .
C37 C42 C41 117.7(9) . .
C37 C42 H42 121.2 . .
C41 C42 H42 121.2 . .
Cl1 C43 H43A 108.9 . .
Cl1 C43 H43B 108.9 . .
Cl2 C43 Cl1 113.3(7) . .
Cl2 C43 H43A 108.9 . .
Cl2 C43 H43B 108.9 . .
H43A C43 H43B 107.7 . .
Cl3 C44 Cl4 117.7(9) . .
Cl3 C44 H44A 107.9 . .
Cl3 C44 H44B 107.9 . .
Cl4 C44 H44A 107.9 . .
Cl4 C44 H44B 107.9 . .
H44A C44 H44B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.164(8) .
Cd1 N3 2.196(7) .
Cd1 N6 2.184(7) 3_665
Cd1 N12 2.169(7) 1_554
Cd2 N4 2.158(6) .
Cd2 N5 2.211(7) .
Cd2 N7 2.175(7) .
Cd2 N10 2.194(7) 4_575
Cd3 N2 2.211(8) 4_576
Cd3 N8 2.159(7) .
Cd3 N9 2.203(8) .
Cd3 N11 2.189(7) .
N1 C1 1.333(11) .
N1 C2 1.399(12) .
N2 C1 1.313(11) .
N2 C3 1.364(12) .
N3 C8 1.329(10) .
N3 C9 1.370(11) .
N4 C8 1.324(10) .
N4 C10 1.398(11) .
N5 C15 1.324(11) .
N5 C16 1.397(11) .
N6 C15 1.336(11) .
N6 C17 1.374(11) .
N7 C22 1.323(11) .
N7 C23 1.391(12) .
N8 C22 1.322(11) .
N8 C24 1.381(12) .
N9 C29 1.329(11) .
N9 C30 1.378(12) .
N10 C29 1.334(11) .
N10 C31 1.362(11) .
N11 C36 1.340(12) .
N11 C37 1.375(12) .
N12 C36 1.318(11) .
N12 C38 1.370(12) .
C1 H1 0.9300 .
C2 C3 1.387(14) .
C2 C7 1.400(14) .
C3 C4 1.424(14) .
C4 H4 0.9300 .
C4 C5 1.373(16) .
C5 H5 0.9300 .
C5 C6 1.396(17) .
C6 H6 0.9300 .
C6 C7 1.400(16) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.398(12) .
C9 C14 1.395(12) .
C10 C11 1.396(13) .
C11 H11 0.9300 .
C11 C12 1.357(13) .
C12 H12 0.9300 .
C12 C13 1.408(14) .
C13 H13 0.9300 .
C13 C14 1.382(14) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.401(12) .
C16 C21 1.405(12) .
C17 C18 1.402(12) .
C18 H18 0.9300 .
C18 C19 1.368(13) .
C19 H19 0.9300 .
C19 C20 1.378(14) .
C20 H20 0.9300 .
C20 C21 1.369(13) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.388(13) .
C23 C28 1.385(13) .
C24 C25 1.395(13) .
C25 H25 0.9300 .
C25 C26 1.370(15) .
C26 H26 0.9300 .
C26 C27 1.408(15) .
C27 H27 0.9300 .
C27 C28 1.383(14) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.388(13) .
C30 C35 1.386(13) .
C31 C32 1.418(13) .
C32 H32 0.9300 .
C32 C33 1.355(14) .
C33 H33 0.9300 .
C33 C34 1.395(17) .
C34 H34 0.9300 .
C34 C35 1.390(15) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.402(12) .
C37 C42 1.375(14) .
C38 C39 1.413(13) .
C39 H39 0.9300 .
C39 C40 1.357(15) .
C40 H40 0.9300 .
C40 C41 1.388(15) .
C41 H41 0.9300 .
C41 C42 1.380(14) .
C42 H42 0.9300 .
Cl1 C43 1.747(11) .
Cl2 C43 1.744(12) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
Cl3 C44 1.699(18) .
Cl4 C44 1.709(18) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
