#------------------------------------------------------------------------------
#$Date: 2017-01-06 09:12:46 +0200 (Fri, 06 Jan 2017) $
#$Revision: 189960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/73/7227369.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_7227369
loop_
_publ_author_name
'Gao, Zhongzheng'
'Bai, Dong'
'Chen, Lixia'
'Tao, Zhu'
'Xiao, Xin'
'Prior, Timothy J.'
'Redshaw, Carl'
_publ_section_title
;
 A study of the interaction between inverted cucurbit[7]uril and symmetric
 viologens
;
_journal_issue                   1
_journal_name_full               'RSC Adv.'
_journal_page_first              461
_journal_paper_doi               10.1039/C6RA24780F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety
;
2(C42 H42 N28 O14), C21 N2, C12 N, 4(Cd Cl4), 8(O) 
;
_chemical_formula_sum            'C117 H85 Cd4 Cl16 N58 O36'
_chemical_formula_weight         3896.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.161(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.8377(5)
_cell_length_b                   26.1661(9)
_cell_length_c                   19.5368(9)
_cell_measurement_reflns_used    5553
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.4
_cell_measurement_theta_min      3.99
_cell_volume                     9026.3(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            89604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.153
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.10339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             3890
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.081
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         15902
_refine_ls_number_restraints     950
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1644P)²+47.2438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2972
_refine_ls_wR_factor_ref         0.3678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8715
_reflns_number_total             15902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra24780f2.cif
_cod_data_source_block           shelx
_cod_database_code               7227369
_shelx_shelxl_version_number     2014/7
_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   0.823
_shelx_estimated_absorpt_t_max   0.853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.70220(4) 0.37986(3) 0.72945(5) 0.0801(3) Uani 1 1 d . U . . .
Cl1 Cl 0.77940(15) 0.36809(10) 0.84327(13) 0.0748(7) Uani 1 1 d . U . . .
Cl2 Cl 0.57873(15) 0.42095(10) 0.7278(2) 0.1167(13) Uani 1 1 d . U . . .
Cl3 Cl 0.67663(14) 0.29422(10) 0.6766(2) 0.0926(9) Uani 1 1 d . U . . .
Cl4 Cl 0.78103(16) 0.42150(10) 0.64872(16) 0.0828(8) Uani 1 1 d . U . . .
Cd2 Cd 0.70250(5) 0.05628(4) 0.72353(6) 0.0978(3) Uani 1 1 d . U . . .
Cl5 Cl 0.70277(15) 0.14972(10) 0.7398(2) 0.1054(12) Uani 1 1 d . U . . .
Cl6 Cl 0.58776(18) 0.02062(16) 0.7572(3) 0.1514(18) Uani 1 1 d . U . . .
Cl7 Cl 0.7109(3) 0.03129(17) 0.6010(2) 0.1278(13) Uani 1 1 d . U . . .
Cl8 Cl 0.80457(17) 0.01846(12) 0.8018(2) 0.1033(10) Uani 1 1 d . U . . .
C1 C 0.0097(5) 0.0740(4) 0.4921(5) 0.061(2) Uani 1 1 d . U . . .
C2 C 0.0840(5) 0.0704(3) 0.6004(4) 0.0505(17) Uani 1 1 d . U . . .
H2 H 0.1281 0.0930 0.6093 0.061 Uiso 1 1 calc R U . . .
C3 C 0.0101(5) 0.0990(3) 0.6075(5) 0.0542(18) Uani 1 1 d . U . . .
H3 H 0.0196 0.1327 0.6288 0.065 Uiso 1 1 calc R U . . .
C4 C 0.0177(6) 0.0267(3) 0.6768(6) 0.067(2) Uani 1 1 d . U . . .
C5 C -0.0992(6) 0.0739(4) 0.6719(7) 0.085(3) Uani 1 1 d . U . . .
H5A H -0.0991 0.0593 0.7176 0.102 Uiso 1 1 calc R U . . .
H5B H -0.1383 0.0568 0.6405 0.102 Uiso 1 1 calc R U . . .
C6 C -0.1549(6) 0.1560(4) 0.6196(6) 0.073(2) Uani 1 1 d . U . . .
H6 H -0.2039 0.1403 0.6025 0.088 Uiso 1 1 calc R U . . .
C7 C -0.0952(6) 0.1301(4) 0.5134(6) 0.076(3) Uani 1 1 d . U . . .
H7A H -0.0898 0.1472 0.4703 0.091 Uiso 1 1 calc R U . . .
H7B H -0.1369 0.1062 0.5044 0.091 Uiso 1 1 calc R U . . .
C8 C -0.1017(5) 0.2182(4) 0.5532(6) 0.068(2) Uani 1 1 d . U . . .
C9 C -0.1652(5) 0.2090(4) 0.6488(6) 0.066(2) Uani 1 1 d . U . . .
H9 H -0.2186 0.2165 0.6508 0.079 Uiso 1 1 calc R U . . .
C10 C -0.0979(5) 0.1560(4) 0.7318(6) 0.071(2) Uani 1 1 d . U . . .
C11 C -0.1271(6) 0.2431(4) 0.7716(6) 0.071(2) Uani 1 1 d . U . . .
H11A H -0.1190 0.2262 0.8162 0.085 Uiso 1 1 calc R U . . .
H11B H -0.1776 0.2577 0.7655 0.085 Uiso 1 1 calc R U . . .
C12 C -0.0838(6) 0.3288(4) 0.7280(5) 0.066(2) Uani 1 1 d . U . . .
H12 H -0.1322 0.3451 0.7331 0.079 Uiso 1 1 calc R U . . .
C13 C -0.1364(6) 0.2990(4) 0.6075(6) 0.068(2) Uani 1 1 d . U . . .
H13A H -0.1330 0.3129 0.5620 0.082 Uiso 1 1 calc R U . . .
H13B H -0.1848 0.3092 0.6201 0.082 Uiso 1 1 calc R U . . .
C14 C -0.0204(6) 0.3490(4) 0.6365(5) 0.067(2) Uani 1 1 d . U . . .
C15 C -0.0173(6) 0.3630(4) 0.7549(5) 0.072(2) Uani 1 1 d . U . . .
H15 H -0.0337 0.3942 0.7761 0.087 Uiso 1 1 calc R U . . .
C16 C -0.0077(5) 0.2867(4) 0.8145(5) 0.062(2) Uani 1 1 d . U . . .
C17 C 0.0900(7) 0.3503(5) 0.8540(6) 0.086(3) Uani 1 1 d . U . . .
H17A H 0.0764 0.3832 0.8715 0.103 Uiso 1 1 calc R U . . .
H17B H 0.0983 0.3267 0.8927 0.103 Uiso 1 1 calc R U . . .
C18 C 0.1776(6) 0.3996(4) 0.7859(5) 0.074(2) Uani 1 1 d . U . . .
H18 H 0.1636 0.4317 0.8065 0.089 Uiso 1 1 calc R U . . .
C19 C 0.0735(6) 0.4128(4) 0.6862(6) 0.073(2) Uani 1 1 d . U . . .
H19A H 0.0722 0.4218 0.6379 0.088 Uiso 1 1 calc R U . . .
H19B H 0.0613 0.4432 0.7108 0.088 Uiso 1 1 calc R U . . .
C20 C 0.2040(7) 0.3939(4) 0.6737(6) 0.073(2) Uani 1 1 d . U . . .
C21 C 0.2618(6) 0.3952(4) 0.7860(5) 0.075(2) Uani 1 1 d . U . . .
H21 H 0.2886 0.4252 0.8071 0.090 Uiso 1 1 calc R U . . .
C22 C 0.2209(7) 0.3282(4) 0.8512(5) 0.077(2) Uani 1 1 d . U . . .
C23 C 0.3588(6) 0.3368(4) 0.8571(6) 0.081(3) Uani 1 1 d . U . . .
H23A H 0.3852 0.3683 0.8711 0.097 Uiso 1 1 calc R U . . .
H23B H 0.3576 0.3162 0.8983 0.097 Uiso 1 1 calc R U . . .
C24 C 0.4374(6) 0.3357(4) 0.7577(6) 0.077(2) Uani 1 1 d . U . . .
H24 H 0.4677 0.3651 0.7767 0.092 Uiso 1 1 calc R U . . .
C25 C 0.3435(7) 0.3936(4) 0.6907(6) 0.082(3) Uani 1 1 d . U . . .
H25A H 0.3351 0.4033 0.6423 0.098 Uiso 1 1 calc R U . . .
H25B H 0.3724 0.4207 0.7159 0.098 Uiso 1 1 calc R U . . .
C26 C 0.3980(6) 0.3184(4) 0.6416(6) 0.076(2) Uani 1 1 d . U . . .
C27 C 0.4873(6) 0.2918(4) 0.7345(6) 0.077(2) Uani 1 1 d . U . . .
H27 H 0.5406 0.3020 0.7377 0.093 Uiso 1 1 calc R U . . .
C28 C 0.4281(6) 0.2612(5) 0.8245(6) 0.079(2) Uani 1 1 d . U . . .
C29 C 0.5211(7) 0.2034(5) 0.7844(6) 0.087(3) Uani 1 1 d . U . . .
H29A H 0.5233 0.1900 0.8309 0.104 Uiso 1 1 calc R U . . .
H29B H 0.5725 0.2111 0.7770 0.104 Uiso 1 1 calc R U . . .
C30 C 0.4865(6) 0.2514(4) 0.6154(5) 0.073(2) Uani 1 1 d . U . . .
H30A H 0.5412 0.2542 0.6249 0.087 Uiso 1 1 calc R U . . .
H30B H 0.4707 0.2637 0.5688 0.087 Uiso 1 1 calc R U . . .
C31 C 0.5049(6) 0.1609(4) 0.6660(5) 0.070(2) Uani 1 1 d . U . . .
H31 H 0.5593 0.1611 0.6632 0.085 Uiso 1 1 calc R U . . .
C32 C 0.4505(5) 0.1235(4) 0.7534(6) 0.072(2) Uani 1 1 d . U . . .
C33 C 0.4687(5) 0.1102(4) 0.6404(5) 0.065(2) Uani 1 1 d . U . . .
H33 H 0.5070 0.0858 0.6295 0.078 Uiso 1 1 calc R U . . .
C34 C 0.4170(5) 0.1747(4) 0.5681(5) 0.0588(19) Uani 1 1 d . U . . .
C35 C 0.3850(6) 0.0868(4) 0.5291(5) 0.070(2) Uani 1 1 d . U . . .
H35A H 0.3716 0.1041 0.4851 0.084 Uiso 1 1 calc R U . . .
H35B H 0.4222 0.0608 0.5230 0.084 Uiso 1 1 calc R U . . .
C36 C 0.4073(5) 0.0415(4) 0.7044(6) 0.072(2) Uani 1 1 d . U . . .
H36A H 0.4072 0.0338 0.7529 0.087 Uiso 1 1 calc R U . . .
H36B H 0.4422 0.0182 0.6867 0.087 Uiso 1 1 calc R U . . .
C37 C 0.3207(5) 0.0193(3) 0.5934(5) 0.0598(19) Uani 1 1 d . U . . .
H37 H 0.3566 -0.0070 0.5830 0.072 Uiso 1 1 calc R U . . .
C38 C 0.2509(5) 0.0676(3) 0.5066(5) 0.0557(18) Uani 1 1 d . U . . .
C39 C 0.2397(5) -0.0001(4) 0.5836(5) 0.0611(19) Uani 1 1 d . U . . .
H39 H 0.2368 -0.0362 0.5703 0.073 Uiso 1 1 calc R U . . .
C40 C 0.2701(5) 0.0254(4) 0.6986(5) 0.062(2) Uani 1 1 d . U . . .
C41 C 0.1424(5) -0.0102(3) 0.6661(5) 0.060(2) Uani 1 1 d . U . . .
H41A H 0.1477 -0.0201 0.7144 0.072 Uiso 1 1 calc R U . . .
H41B H 0.1261 -0.0399 0.6381 0.072 Uiso 1 1 calc R U . . .
C42 C 0.1261(5) 0.0247(4) 0.4955(5) 0.062(2) Uani 1 1 d . U . . .
H42A H 0.1141 -0.0115 0.4956 0.074 Uiso 1 1 calc R U . . .
H42B H 0.1220 0.0358 0.4477 0.074 Uiso 1 1 calc R U . . .
N1 N 0.0721(4) 0.0528(3) 0.5300(4) 0.0592(17) Uani 1 1 d . U . . .
N2 N -0.0258(4) 0.1022(3) 0.5378(4) 0.0670(19) Uani 1 1 d . U . . .
N3 N -0.1118(5) 0.1671(3) 0.5629(5) 0.0723(19) Uani 1 1 d . U . . .
N4 N -0.1336(5) 0.2437(3) 0.6040(5) 0.0678(19) Uani 1 1 d . U . . .
N5 N -0.0768(5) 0.3205(3) 0.6563(4) 0.0665(18) Uani 1 1 d . U . . .
N6 N 0.0171(5) 0.3740(3) 0.6921(4) 0.0694(19) Uani 1 1 d . U . . .
N7 N 0.1478(5) 0.3962(3) 0.7132(4) 0.0723(19) Uani 1 1 d . U . . .
N8 N 0.2716(5) 0.3899(3) 0.7148(4) 0.078(2) Uani 1 1 d . U . . .
N9 N 0.3874(5) 0.3484(3) 0.6974(5) 0.077(2) Uani 1 1 d . U . . .
N10 N 0.4535(5) 0.2836(3) 0.6634(4) 0.0733(19) Uani 1 1 d . U . . .
N11 N 0.4651(4) 0.1977(3) 0.6193(4) 0.0659(18) Uani 1 1 d . U . . .
N12 N 0.4188(4) 0.1238(3) 0.5806(4) 0.0631(18) Uani 1 1 d . U . . .
N13 N 0.3192(4) 0.0627(3) 0.5478(4) 0.0591(17) Uani 1 1 d . U . . .
N14 N 0.2025(4) 0.0325(3) 0.5290(4) 0.0585(17) Uani 1 1 d . U . . .
N15 N -0.0270(5) 0.0651(3) 0.6497(5) 0.077(2) Uani 1 1 d . U . . .
N16 N 0.0856(4) 0.0311(3) 0.6525(4) 0.0593(17) Uani 1 1 d . U . . .
N17 N 0.2143(4) 0.0080(3) 0.6493(4) 0.0622(17) Uani 1 1 d . U . . .
N18 N 0.3323(4) 0.0339(3) 0.6674(4) 0.0660(19) Uani 1 1 d . U . . .
N19 N 0.4328(4) 0.0928(3) 0.6978(4) 0.0657(18) Uani 1 1 d . U . . .
N20 N 0.4909(5) 0.1636(4) 0.7353(4) 0.074(2) Uani 1 1 d . U . . .
N21 N 0.4777(5) 0.2505(4) 0.7795(5) 0.080(2) Uani 1 1 d . U . . .
N22 N 0.4003(5) 0.3095(3) 0.8103(4) 0.077(2) Uani 1 1 d . U . . .
N23 N 0.2818(5) 0.3488(3) 0.8270(4) 0.0751(19) Uani 1 1 d . U . . .
N24 N 0.1586(5) 0.3555(3) 0.8246(4) 0.078(2) Uani 1 1 d . U . . .
N25 N 0.0271(5) 0.3315(3) 0.8038(4) 0.0711(19) Uani 1 1 d . U . . .
N26 N -0.0708(5) 0.2846(3) 0.7708(4) 0.0667(19) Uani 1 1 d . U . . .
N27 N -0.1220(4) 0.2056(3) 0.7174(5) 0.0662(18) Uani 1 1 d . U . . .
N28 N -0.1168(5) 0.1286(3) 0.6741(5) 0.0747(19) Uani 1 1 d . U . . .
O1 O -0.0102(4) 0.0693(3) 0.4312(4) 0.0744(18) Uani 1 1 d . U . . .
O2 O -0.0716(4) 0.2372(3) 0.5077(4) 0.084(2) Uani 1 1 d . U . . .
O3 O -0.0054(5) 0.3531(3) 0.5770(4) 0.085(2) Uani 1 1 d . U . . .
O4 O 0.1952(5) 0.3944(3) 0.6100(4) 0.087(2) Uani 1 1 d . U . . .
O5 O 0.3666(5) 0.3241(3) 0.5838(4) 0.088(2) Uani 1 1 d . U . . .
O6 O 0.3797(4) 0.1971(3) 0.5205(3) 0.0724(18) Uani 1 1 d . U . . .
O7 O 0.2354(4) 0.0976(3) 0.4605(4) 0.0740(18) Uani 1 1 d . U . . .
O8 O 0.0032(4) -0.0056(3) 0.7184(4) 0.083(2) Uani 1 1 d . U . . .
O9 O 0.2641(4) 0.0335(3) 0.7582(4) 0.080(2) Uani 1 1 d . U . . .
O10 O 0.4332(5) 0.1145(3) 0.8108(4) 0.094(2) Uani 1 1 d . U . . .
O11 O 0.4110(5) 0.2329(3) 0.8702(4) 0.091(2) Uani 1 1 d . U . . .
O12 O 0.2220(5) 0.2907(3) 0.8888(4) 0.089(2) Uani 1 1 d . U . . .
O13 O 0.0163(4) 0.2545(3) 0.8577(4) 0.080(2) Uani 1 1 d . U . . .
O14 O -0.0663(4) 0.1413(3) 0.7870(5) 0.092(2) Uani 1 1 d . U . . .
O1W O 0.0567(10) 0.2164(6) 0.9788(9) 0.200(6) Uiso 1 1 d . . . . .
O2W O 0.2864(7) 0.2207(4) 0.9704(7) 0.144(4) Uiso 1 1 d . . . . .
O3W O 0.1814(8) 0.3262(6) 0.5143(8) 0.171(5) Uiso 1 1 d . . . . .
O4W O 0.4028(12) 0.1446(8) 0.9486(11) 0.237(8) Uiso 1 1 d . . . . .
N50 N 0.0912(8) 0.0803(5) 0.8559(7) 0.094(6) Uiso 0.5 1 d DG . P A 1
C51 C 0.1021(9) 0.0279(5) 0.8634(8) 0.131(11) Uiso 0.5 1 d G . P A 1
C52 C 0.0698(10) 0.0014(4) 0.9136(9) 0.089(7) Uiso 0.5 1 d G . P A 1
C53 C 0.0265(10) 0.0273(6) 0.9562(8) 0.080(6) Uiso 0.5 1 d G . P A 1
C54 C 0.0156(10) 0.0798(6) 0.9487(8) 0.130(11) Uiso 0.5 1 d G . P A 1
C55 C 0.0479(10) 0.1062(4) 0.8986(9) 0.124(10) Uiso 0.5 1 d G . P A 1
C60 C 0.1177(12) 0.1161(8) 0.8033(11) 0.128(11) Uiso 0.5 1 d D . P A 1
C61 C 0.1848(12) 0.1469(8) 0.8354(11) 0.159(14) Uiso 0.5 1 d D . P A 1
C62 C 0.2156(11) 0.1792(8) 0.7818(11) 0.130(11) Uiso 0.5 1 d D . P A 1
C63 C 0.1530(14) 0.2085(10) 0.7385(13) 0.186(18) Uiso 0.5 1 d D . P A 1
C64 C 0.1873(18) 0.2473(9) 0.6940(12) 0.172(16) Uiso 0.5 1 d D . P A 1
C65 C 0.223(3) 0.227(2) 0.6337(18) 0.28(3) Uiso 0.5 1 d D . P A 1
C52B C 0.0726(11) -0.0167(7) 0.9654(9) 0.21(2) Uiso 0.5 1 d G . P A 2
C51B C 0.1032(10) 0.0073(8) 0.9122(10) 0.152(14) Uiso 0.5 1 d G . P A 2
N50B N 0.0673(12) 0.0497(7) 0.8795(9) 0.108(7) Uiso 0.5 1 d DG . P A 2
C53B C 0.0008(13) 0.0681(7) 0.9000(11) 0.192(19) Uiso 0.5 1 d G . P A 2
C54B C -0.0298(11) 0.0441(9) 0.9531(12) 0.174(16) Uiso 0.5 1 d G . P A 2
C56 C 0.0061(12) 0.0017(8) 0.9858(9) 0.083(6) Uiso 0.5 1 d G . P . .
C60B C 0.1067(18) 0.0817(10) 0.8298(15) 0.163(15) Uiso 0.5 1 d D . P A 2
C61B C 0.153(2) 0.1281(11) 0.8552(14) 0.188(18) Uiso 0.5 1 d D . P A 2
C62B C 0.165(2) 0.154(2) 0.7879(16) 0.39(5) Uiso 0.5 1 d D . P A 2
C63B C 0.228(2) 0.179(2) 0.7541(19) 0.53(9) Uiso 0.5 1 d D . P A 2
C64B C 0.263(3) 0.2077(19) 0.699(2) 0.27(3) Uiso 0.5 1 d D . P A 2
C70 C 0.5418(10) 0.0324(6) 0.9350(10) 0.168(6) Uiso 0.5 1 d G U P . .
C71 C 0.5165(11) 0.0198(7) 0.9970(11) 0.168(6) Uiso 0.5 1 d G U P . .
C72 C 0.5376(12) 0.0496(8) 1.0554(10) 0.168(6) Uiso 0.5 1 d G U P . .
C73 C 0.5839(12) 0.0920(7) 1.0519(9) 0.168(6) Uiso 0.5 1 d DG U P . .
N74 N 0.6091(12) 0.1046(7) 0.9899(9) 0.168(6) Uiso 0.5 1 d DG U P . .
C75 C 0.5881(10) 0.0748(7) 0.9314(8) 0.168(6) Uiso 0.5 1 d DG U P . .
C76 C 0.6782(11) 0.1375(6) 0.9922(11) 0.242(12) Uiso 0.5 1 d D U P . .
C77 C 0.6603(18) 0.1841(5) 0.9479(11) 0.254(12) Uiso 0.5 1 d D U P . .
C78 C 0.6259(15) 0.2247(5) 0.9883(15) 0.266(13) Uiso 0.5 1 d D U P . .
C79 C 0.6653(13) 0.2756(5) 0.9780(18) 0.278(13) Uiso 0.5 1 d D U P . .
C80 C 0.6086(18) 0.3096(6) 0.9348(12) 0.290(14) Uiso 0.5 1 d D U P . .
C81 C 0.5944(19) 0.3566(7) 0.9755(13) 0.302(14) Uiso 0.5 1 d D U P . .
C82 C 0.553(2) 0.3956(9) 0.9269(19) 0.314(15) Uiso 0.5 1 d D U P . .
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'
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'
Cl Cl 0.1484 0.1585 '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'
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
Cl2 Cd1 Cl1 116.99(13) . .
Cl2 Cd1 Cl3 106.21(10) . .
Cl1 Cd1 Cl3 107.97(11) . .
Cl2 Cd1 Cl4 112.65(12) . .
Cl1 Cd1 Cl4 109.32(10) . .
Cl3 Cd1 Cl4 102.55(11) . .
Cl8 Cd2 Cl6 105.07(13) . .
Cl8 Cd2 Cl5 109.70(13) . .
Cl6 Cd2 Cl5 109.46(13) . .
Cl8 Cd2 Cl7 110.80(14) . .
Cl6 Cd2 Cl7 109.04(18) . .
Cl5 Cd2 Cl7 112.50(15) . .
O1 C1 N1 126.8(9) . .
O1 C1 N2 126.8(9) . .
N1 C1 N2 106.3(8) . .
N1 C2 N16 115.5(7) . .
N1 C2 C3 103.4(7) . .
N16 C2 C3 102.3(7) . .
N2 C3 N15 113.9(8) . .
N2 C3 C2 102.6(7) . .
N15 C3 C2 102.9(7) . .
O8 C4 N15 127.5(9) . .
O8 C4 N16 124.8(9) . .
N15 C4 N16 107.7(8) . .
N15 C5 N28 111.7(8) . .
N28 C6 N3 115.6(8) . .
N28 C6 C9 104.9(9) . .
N3 C6 C9 102.0(8) . .
N3 C7 N2 111.4(8) . .
O2 C8 N3 125.9(10) . .
O2 C8 N4 126.8(9) . .
N3 C8 N4 107.3(9) . .
N4 C9 N27 113.6(8) . .
N4 C9 C6 105.7(8) . .
N27 C9 C6 102.4(8) . .
O14 C10 N28 127.8(10) . .
O14 C10 N27 124.9(11) . .
N28 C10 N27 107.3(9) . .
N27 C11 N26 111.9(8) . .
N26 C12 N5 114.7(8) . .
N26 C12 C15 102.7(8) . .
N5 C12 C15 104.8(8) . .
N5 C13 N4 113.2(8) . .
O3 C14 N5 125.8(9) . .
O3 C14 N6 124.4(9) . .
N5 C14 N6 109.8(9) . .
N25 C15 N6 114.6(9) . .
N25 C15 C12 103.1(8) . .
N6 C15 C12 102.9(8) . .
O13 C16 N26 127.0(9) . .
O13 C16 N25 125.4(9) . .
N26 C16 N25 107.6(9) . .
N24 C17 N25 112.4(9) . .
N7 C18 N24 112.5(8) . .
N7 C18 C21 103.0(8) . .
N24 C18 C21 104.2(9) . .
N7 C19 N6 112.2(8) . .
O4 C20 N7 125.4(11) . .
O4 C20 N8 125.1(10) . .
N7 C20 N8 109.5(9) . .
N8 C21 N23 113.3(9) . .
N8 C21 C18 105.3(9) . .
N23 C21 C18 103.2(8) . .
O12 C22 N23 125.6(12) . .
O12 C22 N24 126.3(11) . .
N23 C22 N24 108.0(10) . .
N22 C23 N23 113.0(9) . .
N9 C24 N22 113.5(8) . .
N9 C24 C27 104.4(8) . .
N22 C24 C27 101.0(9) . .
N9 C25 N8 115.0(9) . .
O5 C26 N10 126.7(11) . .
O5 C26 N9 125.4(11) . .
N10 C26 N9 107.8(10) . .
N21 C27 N10 114.3(9) . .
N21 C27 C24 105.0(9) . .
N10 C27 C24 102.2(9) . .
O11 C28 N21 126.6(12) . .
O11 C28 N22 125.5(11) . .
N21 C28 N22 107.9(10) . .
N21 C29 N20 114.7(9) . .
N10 C30 N11 113.1(8) . .
N20 C31 N11 115.7(9) . .
N20 C31 C33 103.5(8) . .
N11 C31 C33 103.1(8) . .
O10 C32 N20 127.1(11) . .
O10 C32 N19 124.0(11) . .
N20 C32 N19 108.9(9) . .
N12 C33 N19 115.2(8) . .
N12 C33 C31 103.9(8) . .
N19 C33 C31 103.5(8) . .
O6 C34 N12 127.4(9) . .
O6 C34 N11 124.6(9) . .
N12 C34 N11 108.0(8) . .
N13 C35 N12 113.0(8) . .
N19 C36 N18 111.7(8) . .
N13 C37 N18 112.8(8) . .
N13 C37 C39 104.5(7) . .
N18 C37 C39 102.0(7) . .
O7 C38 N13 126.6(9) . .
O7 C38 N14 126.1(9) . .
N13 C38 N14 107.3(7) . .
N17 C39 N14 113.7(8) . .
N17 C39 C37 104.7(8) . .
N14 C39 C37 103.0(7) . .
O9 C40 N18 126.6(9) . .
O9 C40 N17 126.0(9) . .
N18 C40 N17 107.4(8) . .
N17 C41 N16 109.0(7) . .
N14 C42 N1 111.4(7) . .
C1 N1 C2 112.6(7) . .
C1 N1 C42 119.9(8) . .
C2 N1 C42 126.2(7) . .
C1 N2 C3 113.7(8) . .
C1 N2 C7 120.2(8) . .
C3 N2 C7 126.1(8) . .
C8 N3 C7 121.6(10) . .
C8 N3 C6 113.1(8) . .
C7 N3 C6 124.1(8) . .
C8 N4 C9 111.7(8) . .
C8 N4 C13 122.4(9) . .
C9 N4 C13 125.9(8) . .
C14 N5 C13 122.4(9) . .
C14 N5 C12 111.4(8) . .
C13 N5 C12 123.1(8) . .
C14 N6 C19 122.8(8) . .
C14 N6 C15 110.9(8) . .
C19 N6 C15 125.4(8) . .
C20 N7 C19 121.9(9) . .
C20 N7 C18 111.4(9) . .
C19 N7 C18 122.6(9) . .
C20 N8 C25 124.2(9) . .
C20 N8 C21 110.4(9) . .
C25 N8 C21 123.5(9) . .
C26 N9 C24 112.8(9) . .
C26 N9 C25 122.5(10) . .
C24 N9 C25 123.3(9) . .
C26 N10 C30 122.0(9) . .
C26 N10 C27 112.6(9) . .
C30 N10 C27 123.7(9) . .
C34 N11 C31 111.7(8) . .
C34 N11 C30 122.0(8) . .
C31 N11 C30 124.5(8) . .
C34 N12 C33 113.1(8) . .
C34 N12 C35 122.1(8) . .
C33 N12 C35 123.6(8) . .
C38 N13 C35 120.3(8) . .
C38 N13 C37 112.1(7) . .
C35 N13 C37 124.3(8) . .
C38 N14 C42 123.2(8) . .
C38 N14 C39 112.6(7) . .
C42 N14 C39 123.7(7) . .
C4 N15 C3 113.0(8) . .
C4 N15 C5 120.6(9) . .
C3 N15 C5 125.7(8) . .
C4 N16 C2 112.1(7) . .
C4 N16 C41 119.5(7) . .
C2 N16 C41 126.3(7) . .
C40 N17 C39 112.9(7) . .
C40 N17 C41 122.1(8) . .
C39 N17 C41 123.8(8) . .
C40 N18 C36 123.9(8) . .
C40 N18 C37 112.7(8) . .
C36 N18 C37 121.1(8) . .
C32 N19 C36 121.7(9) . .
C32 N19 C33 111.0(8) . .
C36 N19 C33 123.3(9) . .
C32 N20 C31 112.7(9) . .
C32 N20 C29 122.8(9) . .
C31 N20 C29 124.4(9) . .
C28 N21 C27 113.0(10) . .
C28 N21 C29 121.4(10) . .
C27 N21 C29 125.3(10) . .
C28 N22 C23 122.0(9) . .
C28 N22 C24 112.7(9) . .
C23 N22 C24 122.4(9) . .
C22 N23 C23 122.2(9) . .
C22 N23 C21 112.0(9) . .
C23 N23 C21 122.8(9) . .
C22 N24 C17 119.7(10) . .
C22 N24 C18 112.3(9) . .
C17 N24 C18 124.2(10) . .
C16 N25 C15 112.6(8) . .
C16 N25 C17 120.6(9) . .
C15 N25 C17 124.0(9) . .
C16 N26 C12 113.6(8) . .
C16 N26 C11 122.9(8) . .
C12 N26 C11 123.2(8) . .
C10 N27 C9 110.8(8) . .
C10 N27 C11 122.3(9) . .
C9 N27 C11 123.4(8) . .
C10 N28 C6 114.1(8) . .
C10 N28 C5 121.2(10) . .
C6 N28 C5 124.6(10) . .
C51 N50 C55 120.0 . .
C51 N50 C60 129.0(14) . .
C55 N50 C60 111.0(14) . .
C52 C51 N50 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 C56 149.1(9) . .
C53 C52 C56 29.2(9) . .
C56 C53 C54 132.3(18) . .
C56 C53 C52 107.5(18) . .
C54 C53 C52 120.0 . .
C56 C53 C56 14(2) . 3_557
C54 C53 C56 120.1(15) . 3_557
C52 C53 C56 119.9(15) . 3_557
C55 C54 C53 120.0 . .
C54 C55 N50 120.0 . .
C61 C60 N50 110.8(14) . .
C60 C61 C62 110.9(14) . .
C61 C62 C63 111.2(14) . .
C62 C63 C64 109.6(16) . .
C65 C64 C63 117(3) . .
C51B C52B C56 120.0 . .
C51B C52B C56 134.2(15) . 3_557
C56 C52B C56 15.5(15) . 3_557
C51B C52B C54B 173.9(19) . 3_557
C56 C52B C54B 57.1(19) . 3_557
C56 C52B C54B 42.2(8) 3_557 3_557
C52B C51B N50B 120.0 . .
C53B N50B C51B 120.0 . .
C53B N50B C60B 118.8(19) . .
C51B N50B C60B 120.4(19) . .
C54B C53B N50B 120.0 . .
C53B C54B C56 120.0 . .
C53B C54B C56 139.2(14) . 3_557
C56 C54B C56 20.5(14) . 3_557
C53B C54B C52B 173.9(14) . 3_557
C56 C54B C52B 63.2(14) . 3_557
C56 C54B C52B 43.3(7) 3_557 3_557
C56 C56 C53 144(6) 3_557 .
C56 C56 C54B 109(5) 3_557 .
C56 C56 C52B 128(5) 3_557 .
C54B C56 C52B 120.0 . .
C56 C56 C53 22(4) 3_557 3_557
C53 C56 C53 166(2) . 3_557
C56 C56 C54B 51(3) 3_557 3_557
C54B C56 C54B 160(2) . 3_557
C52B C56 C54B 80(2) . 3_557
C56 C56 C52B 36(4) 3_557 3_557
C54B C56 C52B 74.6(14) . 3_557
C52B C56 C52B 164.5(14) . 3_557
C54B C56 C52B 85.3(15) 3_557 3_557
C56 C56 C52 162(5) 3_557 .
C53 C56 C52 43.3(11) . .
C53 C56 C52 148.7(19) 3_557 .
C61B C60B N50B 121(2) . .
C60B C61B C62B 102(3) . .
C63B C62B C61B 140(3) . .
C62B C63B C64B 157(4) . .
C71 C70 C75 120.0 . .
C71 C71 C70 121(3) 3_657 .
C71 C71 C72 119(3) 3_657 .
C70 C71 C72 120.0 . .
C71 C72 C73 120.0 . .
C72 C73 N74 120.0 . .
C75 N74 C73 120.0 . .
C75 N74 C76 118.2(8) . .
C73 N74 C76 118.5(8) . .
N74 C75 C70 120.0 . .
N74 C76 C77 110.1(14) . .
C76 C77 C78 109.8(13) . .
C77 C78 C79 108.4(14) . .
C80 C79 C78 107.6(13) . .
C81 C80 C79 109.6(14) . .
C80 C81 C82 108.9(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl2 2.447(3) .
Cd1 Cl1 2.463(3) .
Cd1 Cl3 2.482(3) .
Cd1 Cl4 2.506(3) .
Cd2 Cl8 2.417(3) .
Cd2 Cl6 2.424(4) .
Cd2 Cl5 2.465(3) .
Cd2 Cl7 2.506(4) .
C1 O1 1.200(11) .
C1 N1 1.366(12) .
C1 N2 1.379(12) .
C2 N1 1.437(11) .
C2 N16 1.444(11) .
C2 C3 1.537(12) .
C3 N2 1.423(12) .
C3 N15 1.435(12) .
C4 O8 1.225(11) .
C4 N15 1.345(12) .
C4 N16 1.367(12) .
C5 N15 1.435(12) .
C5 N28 1.467(13) .
C6 N28 1.381(14) .
C6 N3 1.464(14) .
C6 C9 1.519(14) .
C7 N3 1.429(13) .
C7 N2 1.457(12) .
C8 O2 1.210(12) .
C8 N3 1.367(13) .
C8 N4 1.384(13) .
C9 N4 1.432(13) .
C9 N27 1.450(14) .
C10 O14 1.208(13) .
C10 N28 1.337(14) .
C10 N27 1.383(13) .
C11 N27 1.457(13) .
C11 N26 1.480(12) .
C12 N26 1.428(12) .
C12 N5 1.441(12) .
C12 C15 1.519(14) .
C13 N5 1.437(13) .
C13 N4 1.449(12) .
C14 O3 1.233(12) .
C14 N5 1.353(12) .
C14 N6 1.359(13) .
C15 N25 1.414(13) .
C15 N6 1.476(13) .
C16 O13 1.225(12) .
C16 N26 1.315(13) .
C16 N25 1.358(12) .
C17 N24 1.431(14) .
C17 N25 1.466(13) .
C18 N7 1.446(13) .
C18 N24 1.447(13) .
C18 C21 1.506(15) .
C19 N7 1.423(14) .
C19 N6 1.446(12) .
C20 O4 1.232(13) .
C20 N7 1.352(13) .
C20 N8 1.354(14) .
C21 N8 1.433(13) .
C21 N23 1.472(14) .
C22 O12 1.224(13) .
C22 N23 1.355(13) .
C22 N24 1.360(15) .
C23 N22 1.444(14) .
C23 N23 1.450(14) .
C24 N9 1.413(14) .
C24 N22 1.468(14) .
C24 C27 1.560(16) .
C25 N9 1.415(14) .
C25 N8 1.432(14) .
C26 O5 1.195(13) .
C26 N10 1.368(14) .
C26 N9 1.377(14) .
C27 N21 1.418(15) .
C27 N10 1.450(14) .
C28 O11 1.231(13) .
C28 N21 1.363(14) .
C28 N22 1.374(15) .
C29 N21 1.452(15) .
C29 N20 1.465(14) .
C30 N10 1.446(13) .
C30 N11 1.460(13) .
C31 N20 1.412(13) .
C31 N11 1.444(13) .
C31 C33 1.527(14) .
C32 O10 1.228(13) .
C32 N20 1.348(14) .
C32 N19 1.352(13) .
C33 N12 1.411(12) .
C33 N19 1.441(12) .
C34 O6 1.215(11) .
C34 N12 1.353(12) .
C34 N11 1.362(12) .
C35 N13 1.425(12) .
C35 N12 1.464(12) .
C36 N19 1.429(13) .
C36 N18 1.442(12) .
C37 N13 1.442(11) .
C37 N18 1.480(12) .
C37 C39 1.518(13) .
C38 O7 1.197(11) .
C38 N13 1.367(12) .
C38 N14 1.373(11) .
C39 N17 1.435(12) .
C39 N14 1.451(12) .
C40 O9 1.203(12) .
C40 N18 1.358(12) .
C40 N17 1.361(12) .
C41 N17 1.449(11) .
C41 N16 1.480(11) .
C42 N14 1.441(12) .
C42 N1 1.451(12) .
N50 C51 1.3900 .
N50 C55 1.3900 .
N50 C60 1.517(16) .
C51 C52 1.3900 .
C52 C53 1.3900 .
C52 C56 1.93(2) .
C53 C56 0.989(18) .
C53 C54 1.3900 .
C53 C56 1.54(2) 3_557
C54 C55 1.3900 .
C60 C61 1.504(18) .
C61 C62 1.507(16) .
C62 C63 1.511(18) .
C63 C64 1.521(18) .
C64 C65 1.51(2) .
C52B C51B 1.3900 .
C52B C56 1.3900 .
C52B C56 1.85(4) 3_557
C52B C54B 1.99(3) 3_557
C51B N50B 1.3900 .
N50B C53B 1.3900 .
N50B C60B 1.527(18) .
C53B C54B 1.3900 .
C54B C56 1.3900 .
C54B C56 1.70(5) 3_557
C54B C52B 1.99(3) 3_557
C56 C56 0.63(3) 3_557
C56 C53 1.54(2) 3_557
C56 C54B 1.70(4) 3_557
C56 C52B 1.85(4) 3_557
C60B C61B 1.514(19) .
C61B C62B 1.525(19) .
C62B C63B 1.52(2) .
C63B C64B 1.52(2) .
C70 C71 1.3900 .
C70 C75 1.3900 .
C71 C71 1.21(3) 3_657
C71 C72 1.3900 .
C72 C73 1.3900 .
C73 N74 1.3900 .
N74 C75 1.3900 .
N74 C76 1.498(14) .
C76 C77 1.504(14) .
C77 C78 1.505(15) .
C78 C79 1.531(15) .
C79 C80 1.511(15) .
C80 C81 1.506(15) .
C81 C82 1.515(15) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.107 0.194 0.546 32 5 ' '
2 0.107 0.306 0.046 32 4 ' '
3 0.246 0.570 0.536 167 48 ' '
4 0.247 0.930 0.036 167 52 ' '
5 0.456 -0.003 0.424 15 6 ' '
6 0.456 0.503 0.923 15 8 ' '
7 0.544 0.003 0.577 15 4 ' '
8 0.544 0.497 0.077 15 3 ' '
9 0.753 0.430 0.464 167 50 ' '
10 0.753 1.070 0.964 167 48 ' '
11 0.893 0.694 0.954 32 9 ' '
12 0.893 0.806 0.454 32 7 ' '
