#------------------------------------------------------------------------------
#$Date: 2017-01-06 09:12:46 +0200 (Fri, 06 Jan 2017) $
#$Revision: 189960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/73/7227368.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_7227368
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_sum            'C64 H76 Br2.09 Cd2 Cl5.91 N30 O26.5'
_chemical_formula_weight         2290.82
_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
;
2016-09-21 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.521(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5609(8)
_cell_length_b                   26.6596(13)
_cell_length_c                   19.7774(9)
_cell_measurement_reflns_used    16205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.17
_cell_volume                     9199.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXT'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83045
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.528
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       block
_exptl_crystal_F_000             4606
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         17846
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0511
_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)+(0.0575P)²+22.7391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10571
_reflns_number_total             17846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra24780f2.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C64 H76 Br2.09 Cd2 Cl5.91 N30 O26.50'
_cod_database_code               7227368
_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   0.667
_shelx_estimated_absorpt_t_max   0.706
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
C1 C -0.0935(7) 0.5851(5) 0.5544(6) 0.124(3) Uani 1 1 d . . . . .
H1 H -0.1129 0.5963 0.5936 0.148 Uiso 1 1 calc R U . . .
C2 C -0.0515(7) 0.5415(4) 0.5566(5) 0.118(4) Uani 1 1 d . . . . .
H2 H -0.0433 0.5236 0.5971 0.141 Uiso 1 1 calc R U . . .
C3 C -0.0215(5) 0.5240(3) 0.5000(4) 0.089(3) Uani 1 1 d . . . . .
C4 C -0.0341(6) 0.5539(4) 0.4417(5) 0.112(3) Uani 1 1 d . . . . .
H4 H -0.0141 0.5444 0.4021 0.134 Uiso 1 1 calc R U . . .
C5 C -0.0759(7) 0.5974(5) 0.4431(6) 0.119(4) Uani 1 1 d . . . . .
H5 H -0.0825 0.6173 0.4043 0.142 Uiso 1 1 calc R U . . .
C6 C -0.1533(6) 0.6577(4) 0.4943(7) 0.137(4) Uani 1 1 d D . . . .
H6A H -0.1927 0.6543 0.5246 0.165 Uiso 1 1 calc R U . . .
H6B H -0.1785 0.6619 0.4485 0.165 Uiso 1 1 calc R U . . .
C7 C -0.1070(5) 0.7028(3) 0.5136(4) 0.095(3) Uani 1 1 d D . . . .
H7A H -0.0900 0.7013 0.5620 0.114 Uiso 1 1 calc R U . . .
H7B H -0.0618 0.7023 0.4897 0.114 Uiso 1 1 calc R U . . .
C8 C -0.1477(6) 0.7505(4) 0.4988(5) 0.122(3) Uani 1 1 d D . . . .
H8A H -0.1963 0.7494 0.5178 0.146 Uiso 1 1 calc R U . . .
H8B H -0.1588 0.7542 0.4498 0.146 Uiso 1 1 calc R U . . .
C9 C -0.1033(7) 0.7961(4) 0.5269(6) 0.132(4) Uani 1 1 d D . . . .
H9A H -0.1010 0.7958 0.5761 0.158 Uiso 1 1 calc R U . . .
H9B H -0.0512 0.7938 0.5153 0.158 Uiso 1 1 calc R U . . .
C10 C -0.1366(8) 0.8440(5) 0.5012(6) 0.156(5) Uani 1 1 d D . . . .
H10A H -0.1902 0.8456 0.5086 0.187 Uiso 1 1 calc R U . . .
H10B H -0.1331 0.8468 0.4528 0.187 Uiso 1 1 calc R U . . .
C11 C -0.0932(7) 0.8856(5) 0.5384(8) 0.190(7) Uani 1 1 d D . . . .
H11A H -0.1143 0.9172 0.5222 0.285 Uiso 1 1 calc R U . . .
H11B H -0.0972 0.8825 0.5862 0.285 Uiso 1 1 calc R U . . .
H11C H -0.0403 0.8838 0.5306 0.285 Uiso 1 1 calc R U . . .
C12 C 0.5930(5) 0.4866(4) 0.3785(6) 0.112(3) Uani 1 1 d . U . . .
H12 H 0.6224 0.5042 0.3501 0.134 Uiso 1 1 calc R U . . .
C13 C 0.5624(5) 0.5107(4) 0.4283(5) 0.112(3) Uani 1 1 d . U . . .
H13 H 0.5717 0.5448 0.4340 0.135 Uiso 1 1 calc R U . . .
C14 C 0.5170(4) 0.4868(4) 0.4719(4) 0.099(3) Uani 1 1 d . U . . .
C15 C 0.5068(6) 0.4358(4) 0.4607(5) 0.130(3) Uani 1 1 d . U . . .
H15 H 0.4777 0.4175 0.4884 0.156 Uiso 1 1 calc R U . . .
C16 C 0.5391(6) 0.4114(5) 0.4089(5) 0.134(4) Uani 1 1 d . U . . .
H16 H 0.5314 0.3773 0.4016 0.160 Uiso 1 1 calc R U . . .
C17 C 0.6170(5) 0.4094(4) 0.3156(5) 0.119(3) Uani 1 1 d D U . . .
H17A H 0.5771 0.3913 0.2877 0.142 Uiso 1 1 calc R U . . .
H17B H 0.6400 0.4329 0.2866 0.142 Uiso 1 1 calc R U . . .
C18 C 0.6768(8) 0.3730(5) 0.3448(6) 0.163(5) Uani 1 1 d D U . . .
H18A H 0.6530 0.3495 0.3733 0.196 Uiso 1 1 calc R U . . .
H18B H 0.7153 0.3914 0.3739 0.196 Uiso 1 1 calc R U . . .
C19 C 0.7168(10) 0.3434(7) 0.2936(8) 0.205(6) Uani 1 1 d D U . . .
H19A H 0.7393 0.3671 0.2643 0.246 Uiso 1 1 calc R U . . .
H19B H 0.7586 0.3248 0.3183 0.246 Uiso 1 1 calc R U . . .
C20 C 0.6722(11) 0.3102(8) 0.2530(10) 0.264(10) Uani 1 1 d D U . . .
H20A H 0.6366 0.3300 0.2227 0.317 Uiso 1 1 calc R U . . .
H20B H 0.6418 0.2916 0.2824 0.317 Uiso 1 1 calc R U . . .
C21 C 0.7090(10) 0.2717(6) 0.2088(9) 0.222(7) Uani 1 1 d D U . . .
H21A H 0.7310 0.2441 0.2364 0.267 Uiso 0.5 1 calc R U P A 1
H21B H 0.6712 0.2584 0.1738 0.267 Uiso 0.5 1 calc R U P A 1
H21C H 0.7364 0.2881 0.1751 0.267 Uiso 0.5 1 calc R U P B 2
H21D H 0.7440 0.2498 0.2365 0.267 Uiso 0.5 1 calc R U P B 2
C22A C 0.7681(14) 0.2987(11) 0.1787(14) 0.187(8) Uiso 0.5 1 d D . P C 1
H22A H 0.7933 0.2765 0.1503 0.280 Uiso 0.5 1 calc R U P C 1
H22B H 0.7453 0.3260 0.1517 0.280 Uiso 0.5 1 calc R U P C 1
H22C H 0.8047 0.3118 0.2140 0.280 Uiso 0.5 1 calc R U P C 1
C22B C 0.6422(15) 0.2436(10) 0.1762(14) 0.187(8) Uiso 0.5 1 d D . P C 2
H22D H 0.6593 0.2181 0.1470 0.280 Uiso 0.5 1 calc R U P C 2
H22E H 0.6157 0.2281 0.2106 0.280 Uiso 0.5 1 calc R U P C 2
H22F H 0.6082 0.2661 0.1498 0.280 Uiso 0.5 1 calc R U P C 2
C25 C 0.7040(3) 0.1685(2) 0.3589(3) 0.0484(14) Uani 1 1 d . . . . .
C26 C 0.6647(3) 0.1015(2) 0.2886(3) 0.0454(13) Uani 1 1 d . . . . .
H26 H 0.6504 0.0680 0.3033 0.054 Uiso 1 1 calc R U . . .
C27 C 0.7527(3) 0.1072(2) 0.2924(3) 0.0458(13) Uani 1 1 d . . . . .
H27 H 0.7795 0.0780 0.3136 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6982(3) 0.11275(19) 0.1794(3) 0.0469(14) Uani 1 1 d . . . . .
C29 C 0.8452(3) 0.1642(2) 0.3638(3) 0.0513(14) Uani 1 1 d . . . . .
H29A H 0.8413 0.1830 0.4053 0.062 Uiso 1 1 calc R U . . .
H29B H 0.8721 0.1332 0.3764 0.062 Uiso 1 1 calc R U . . .
C30 C 0.8402(3) 0.1106(2) 0.1982(3) 0.0550(15) Uani 1 1 d . . . . .
H30A H 0.8699 0.0843 0.2227 0.066 Uiso 1 1 calc R U . . .
H30B H 0.8344 0.1017 0.1503 0.066 Uiso 1 1 calc R U . . .
C31 C 0.9134(3) 0.2410(2) 0.3351(3) 0.0510(14) Uani 1 1 d . . . . .
C32 C 0.9302(3) 0.1700(2) 0.2687(3) 0.0510(14) Uani 1 1 d . . . . .
H32 H 0.9613 0.1416 0.2870 0.061 Uiso 1 1 calc R U . . .
C33 C 0.9808(3) 0.2132(2) 0.2461(3) 0.0512(14) Uani 1 1 d . . . . .
H33 H 1.0352 0.2041 0.2511 0.061 Uiso 1 1 calc R U . . .
C34 C 0.8965(3) 0.1863(2) 0.1528(3) 0.0503(14) Uani 1 1 d . . . . .
C35 C 1.0092(4) 0.2995(2) 0.2977(3) 0.0616(17) Uani 1 1 d . . . . .
H35A H 1.0627 0.2913 0.2954 0.074 Uiso 1 1 calc R U . . .
H35B H 1.0052 0.3134 0.3425 0.074 Uiso 1 1 calc R U . . .
C36 C 0.9876(3) 0.2521(2) 0.1289(3) 0.0517(14) Uani 1 1 d . . . . .
H36A H 1.0426 0.2480 0.1385 0.062 Uiso 1 1 calc R U . . .
H36B H 0.9728 0.2404 0.0828 0.062 Uiso 1 1 calc R U . . .
C37 C 0.9473(3) 0.3792(2) 0.2618(3) 0.0527(15) Uani 1 1 d . . . . .
C38 C 1.0101(3) 0.3388(2) 0.1804(3) 0.0473(14) Uani 1 1 d . . . . .
H38 H 1.0658 0.3351 0.1816 0.057 Uiso 1 1 calc R U . . .
C39 C 0.9830(3) 0.3907(2) 0.1535(3) 0.0437(13) Uani 1 1 d . . . . .
H39 H 1.0264 0.4128 0.1474 0.052 Uiso 1 1 calc R U . . .
C40 C 0.9305(3) 0.3294(2) 0.0779(3) 0.0425(13) Uani 1 1 d . . . . .
C41 C 0.9137(3) 0.4171(2) 0.0377(3) 0.0475(13) Uani 1 1 d . . . . .
H41A H 0.9542 0.4417 0.0365 0.057 Uiso 1 1 calc R U . . .
H41B H 0.9067 0.4007 -0.0063 0.057 Uiso 1 1 calc R U . . .
C42 C 0.9148(3) 0.4610(2) 0.2069(3) 0.0530(15) Uani 1 1 d . . . . .
H42A H 0.9543 0.4821 0.1914 0.064 Uiso 1 1 calc R U . . .
H42B H 0.9095 0.4701 0.2536 0.064 Uiso 1 1 calc R U . . .
C43 C 0.7770(3) 0.4832(2) 0.1927(3) 0.0439(13) Uani 1 1 d . . . . .
C44 C 0.8396(3) 0.48470(19) 0.0942(3) 0.0417(12) Uani 1 1 d . . . . .
H44 H 0.8772 0.5107 0.0869 0.050 Uiso 1 1 calc R U . . .
C45 C 0.7572(3) 0.50371(19) 0.0775(3) 0.0412(12) Uani 1 1 d . . . . .
H45 H 0.7559 0.5373 0.0572 0.049 Uiso 1 1 calc R U . . .
C46 C 0.7750(3) 0.4329(2) 0.0105(3) 0.0426(12) Uani 1 1 d . . . . .
C47 C 0.6515(3) 0.51954(19) 0.1532(3) 0.0441(13) Uani 1 1 d . . . . .
H47A H 0.6327 0.5433 0.1180 0.053 Uiso 1 1 calc R U . . .
H47B H 0.6528 0.5363 0.1968 0.053 Uiso 1 1 calc R U . . .
C48 C 0.6478(3) 0.4729(2) -0.0070(3) 0.0475(13) Uani 1 1 d . . . . .
H48A H 0.6463 0.4556 -0.0503 0.057 Uiso 1 1 calc R U . . .
H48B H 0.6385 0.5082 -0.0161 0.057 Uiso 1 1 calc R U . . .
C49 C 0.5337(3) 0.47988(19) 0.1814(3) 0.0398(12) Uani 1 1 d . . . . .
C50 C 0.5978(3) 0.43698(17) 0.1011(2) 0.0331(11) Uani 1 1 d . . . . .
H50 H 0.6416 0.4143 0.1102 0.040 Uiso 1 1 calc R U . . .
C51 C 0.5209(3) 0.41017(18) 0.1090(2) 0.0347(11) Uani 1 1 d . . . . .
H51 H 0.5293 0.3750 0.1221 0.042 Uiso 1 1 calc R U . . .
C52 C 0.5196(3) 0.43731(18) -0.0024(3) 0.0368(12) Uani 1 1 d . . . . .
C53 C 0.4137(3) 0.3821(2) 0.0183(3) 0.0509(14) Uani 1 1 d . . . . .
H53A H 0.3687 0.4027 0.0063 0.061 Uiso 1 1 calc R U . . .
H53B H 0.4252 0.3649 -0.0225 0.061 Uiso 1 1 calc R U . . .
C54 C 0.4112(3) 0.4346(2) 0.1760(3) 0.0474(14) Uani 1 1 d . . . . .
H54A H 0.4050 0.4509 0.2188 0.057 Uiso 1 1 calc R U . . .
H54B H 0.3788 0.4518 0.1403 0.057 Uiso 1 1 calc R U . . .
C55 C 0.4060(3) 0.3538(2) 0.2345(3) 0.0470(14) Uani 1 1 d . . . . .
C56 C 0.3495(3) 0.35591(19) 0.1219(3) 0.0432(13) Uani 1 1 d . . . . .
H56 H 0.3007 0.3715 0.1042 0.052 Uiso 1 1 calc R U . . .
C57 C 0.3373(3) 0.30336(19) 0.1518(3) 0.0416(12) Uani 1 1 d . . . . .
H57 H 0.2830 0.2966 0.1552 0.050 Uiso 1 1 calc R U . . .
C58 C 0.4056(3) 0.2949(2) 0.0575(3) 0.0430(13) Uani 1 1 d . . . . .
C59 C 0.3744(3) 0.2691(2) 0.2710(3) 0.0480(14) Uani 1 1 d . . . . .
H59A H 0.3220 0.2570 0.2668 0.058 Uiso 1 1 calc R U . . .
H59B H 0.3848 0.2852 0.3151 0.058 Uiso 1 1 calc R U . . .
C60 C 0.3634(3) 0.2158(2) 0.1054(3) 0.0487(14) Uani 1 1 d . . . . .
H60A H 0.3696 0.2030 0.0604 0.058 Uiso 1 1 calc R U . . .
H60B H 0.3126 0.2065 0.1156 0.058 Uiso 1 1 calc R U . . .
C61 C 0.4864(3) 0.2176(2) 0.3159(3) 0.0449(13) Uani 1 1 d . . . . .
C62 C 0.4069(3) 0.1841(2) 0.2245(3) 0.0420(12) Uani 1 1 d . . . . .
H62 H 0.3550 0.1717 0.2282 0.050 Uiso 1 1 calc R U . . .
C63 C 0.4683(3) 0.1446(2) 0.2503(3) 0.0439(13) Uani 1 1 d . . . . .
H63 H 0.4451 0.1144 0.2673 0.053 Uiso 1 1 calc R U . . .
C64 C 0.4745(3) 0.16068(19) 0.1344(3) 0.0419(12) Uani 1 1 d . . . . .
C65 C 0.5678(3) 0.1456(3) 0.3544(3) 0.0557(15) Uani 1 1 d . . . . .
H65A H 0.5716 0.1644 0.3967 0.067 Uiso 1 1 calc R U . . .
H65B H 0.5474 0.1127 0.3632 0.067 Uiso 1 1 calc R U . . .
C66 C 0.5624(3) 0.0953(2) 0.1872(3) 0.0465(13) Uani 1 1 d . . . . .
H66A H 0.5645 0.0862 0.1399 0.056 Uiso 1 1 calc R U . . .
H66B H 0.5465 0.0659 0.2107 0.056 Uiso 1 1 calc R U . . .
N1 N -0.1070(5) 0.6118(3) 0.4974(6) 0.120(3) Uani 1 1 d . . . . .
N2 N 0.6431(3) 0.13979(18) 0.3338(2) 0.0487(11) Uani 1 1 d . . . . .
N3 N 0.6386(3) 0.10983(16) 0.2170(2) 0.0431(10) Uani 1 1 d . . . . .
N4 N 0.7685(3) 0.15212(17) 0.3328(2) 0.0452(11) Uani 1 1 d . . . . .
N5 N 0.7651(3) 0.11210(17) 0.2215(2) 0.0451(11) Uani 1 1 d . . . . .
N6 N 0.8897(3) 0.19298(18) 0.3203(2) 0.0513(12) Uani 1 1 d . . . . .
N7 N 0.8823(3) 0.15680(17) 0.2067(2) 0.0477(11) Uani 1 1 d . . . . .
N8 N 0.9653(3) 0.25381(18) 0.2907(2) 0.0533(12) Uani 1 1 d . . . . .
N9 N 0.9509(3) 0.22089(18) 0.1751(2) 0.0494(12) Uani 1 1 d . . . . .
N10 N 0.9865(3) 0.33754(18) 0.2474(2) 0.0509(12) Uani 1 1 d . . . . .
N11 N 0.9694(2) 0.30460(17) 0.1323(2) 0.0459(11) Uani 1 1 d . . . . .
N12 N 0.9392(2) 0.40935(17) 0.2052(2) 0.0448(11) Uani 1 1 d . . . . .
N13 N 0.9384(2) 0.37973(17) 0.0894(2) 0.0442(11) Uani 1 1 d . . . . .
N14 N 0.8430(2) 0.47072(17) 0.1654(2) 0.0467(11) Uani 1 1 d . . . . .
N15 N 0.8437(2) 0.44300(16) 0.0480(2) 0.0434(10) Uani 1 1 d . . . . .
N16 N 0.7280(2) 0.50402(16) 0.1428(2) 0.0418(10) Uani 1 1 d . . . . .
N17 N 0.7223(2) 0.46678(16) 0.0301(2) 0.0420(10) Uani 1 1 d . . . . .
N18 N 0.5996(2) 0.47701(15) 0.1515(2) 0.0384(10) Uani 1 1 d . . . . .
N19 N 0.5872(2) 0.45302(15) 0.0307(2) 0.0369(9) Uani 1 1 d . . . . .
N20 N 0.4905(2) 0.43845(16) 0.1627(2) 0.0462(11) Uani 1 1 d . . . . .
N21 N 0.4783(2) 0.41435(16) 0.0429(2) 0.0409(10) Uani 1 1 d . . . . .
N22 N 0.3870(2) 0.38335(17) 0.1789(2) 0.0448(11) Uani 1 1 d . . . . .
N24 N 0.3970(2) 0.34560(16) 0.0680(2) 0.0416(10) Uani 1 1 d . . . . .
N25 N 0.3816(2) 0.30577(16) 0.2186(2) 0.0421(10) Uani 1 1 d . . . . .
N26 N 0.3684(3) 0.26969(16) 0.1038(2) 0.0442(11) Uani 1 1 d . . . . .
N27 N 0.4253(2) 0.22649(17) 0.2687(2) 0.0449(11) Uani 1 1 d . . . . .
N28 N 0.4193(2) 0.19184(16) 0.1542(2) 0.0414(10) Uani 1 1 d . . . . .
N29 N 0.5143(2) 0.17117(17) 0.3040(2) 0.0456(11) Uani 1 1 d . . . . .
N30 N 0.5055(3) 0.13432(16) 0.1903(2) 0.0443(11) Uani 1 1 d . . . . .
N31 N 0.5816(4) 0.4379(4) 0.3694(4) 0.102(3) Uani 1 1 d . . . . .
O1 O 0.8967(2) 0.30942(15) 0.02741(19) 0.0542(10) Uani 1 1 d . . . . .
O2 O 0.7623(2) 0.40060(15) -0.0322(2) 0.0563(10) Uani 1 1 d . . . . .
O1W O 0.9014(3) 0.3490(2) 0.4675(3) 0.0994(17) Uani 1 1 d . . . . .
O3 O 0.6932(2) 0.11465(14) 0.11663(19) 0.0541(10) Uani 1 1 d . . . . .
O2W O 0.6928(4) 0.1794(2) 0.0162(3) 0.1017(18) Uani 1 1 d . . . . .
O4 O 0.4999(2) 0.44236(13) -0.06356(18) 0.0450(9) Uani 1 1 d . . . . .
O3W O 0.1580(4) 0.5672(3) 0.5223(3) 0.130(2) Uani 1 1 d . . . . .
O5 O 0.4386(2) 0.27605(15) 0.0126(2) 0.0595(11) Uani 1 1 d . . . . .
O4W O -0.2718(5) 0.5579(3) 0.5071(5) 0.173(3) Uani 1 1 d . . . . .
O6 O 0.7646(2) 0.47710(16) 0.2517(2) 0.0575(10) Uani 1 1 d . . . . .
O5W O 0.8453(5) 0.4807(3) 0.3733(3) 0.160(4) Uani 1 1 d . . . . .
O7 O 0.8928(3) 0.26759(17) 0.3799(2) 0.0675(12) Uani 1 1 d . . . . .
O6WA O 0.5556(5) 0.3016(4) 0.4719(4) 0.0733(19) Uiso 0.600(9) 1 d . . P D 1
O8WA O 0.7615(6) 0.2607(4) 0.0136(5) 0.076(2) Uiso 0.496(8) 1 d . . P E 1
O6WB O 0.5739(7) 0.2735(6) 0.4893(6) 0.0733(19) Uiso 0.400(9) 1 d . . P D 2
O8WB O 0.7822(6) 0.2344(4) -0.0152(5) 0.076(2) Uiso 0.504(8) 1 d . . P E 2
O8 O 0.7010(2) 0.20339(16) 0.3995(2) 0.0606(11) Uani 1 1 d . . . . .
O7W O 0.6117(5) 0.3328(2) 0.0280(3) 0.134(3) Uani 1 1 d . . . . .
O9 O 0.5177(2) 0.51249(14) 0.22121(19) 0.0510(10) Uani 1 1 d . . . . .
O10 O 0.5104(2) 0.24610(17) 0.3619(2) 0.0623(11) Uani 1 1 d . . . . .
O9W O 0.9440(4) 0.0374(3) 0.3798(4) 0.163(3) Uani 1 1 d . . . . .
O11 O 0.4387(2) 0.36736(15) 0.2891(2) 0.0584(11) Uani 1 1 d . . . . .
O10W O 0.3445(5) 0.3775(4) 0.4209(4) 0.175(3) Uani 1 1 d . . . . .
O12 O 0.9237(3) 0.38903(17) 0.3168(2) 0.0675(12) Uani 1 1 d . . . . .
O11W O 0.3256(5) 0.2759(4) 0.4286(4) 0.197(5) Uani 1 1 d . . . . .
O13 O 0.8654(2) 0.18192(16) 0.0944(2) 0.0619(11) Uani 1 1 d . . . . .
O14 O 0.4919(2) 0.15556(15) 0.07638(19) 0.0572(10) Uani 1 1 d . . . . .
O13W O 0.7230(5) 0.0421(3) 0.0224(4) 0.148(3) Uani 1 1 d . . . . .
Cd1 Cd 0.21218(2) 0.44879(2) 0.24300(2) 0.05341(14) Uani 1 1 d . . . . .
Cd2 Cd -0.20457(2) 0.62727(2) 0.25603(2) 0.05353(14) Uani 1 1 d . . . . .
Cl1 Cl 0.21203(8) 0.47076(5) 0.11694(6) 0.0938(6) Uani 0.547(6) 1 d . . P . .
Br1 Br 0.21203(8) 0.47076(5) 0.11694(6) 0.0938(6) Uani 0.453(6) 1 d . . P . .
Cl2 Cl 0.20542(6) 0.35572(4) 0.26298(9) 0.0900(7) Uani 0.684(5) 1 d . . P . .
Br2 Br 0.20542(6) 0.35572(4) 0.26298(9) 0.0900(7) Uani 0.316(5) 1 d . . P . .
Cl3 Cl 0.32066(6) 0.48756(4) 0.31871(7) 0.0603(5) Uani 0.775(5) 1 d . . P . .
Br3 Br 0.32066(6) 0.48756(4) 0.31871(7) 0.0603(5) Uani 0.225(5) 1 d . . P . .
Cl4 Cl 0.09191(8) 0.48417(6) 0.27577(9) 0.0619(4) Uani 1 1 d . . . . .
Cl5 Cl -0.07910(6) 0.58468(4) 0.25427(8) 0.0792(6) Uani 0.668(5) 1 d . . P . .
Br5 Br -0.07910(6) 0.58468(4) 0.25427(8) 0.0792(6) Uani 0.332(5) 1 d . . P . .
Cl6 Cl -0.28199(7) 0.58781(5) 0.34298(7) 0.0665(6) Uani 0.787(5) 1 d . . P . .
Br6 Br -0.28199(7) 0.58781(5) 0.34298(7) 0.0665(6) Uani 0.213(5) 1 d . . P . .
Cl7 Cl -0.17805(8) 0.71217(5) 0.30720(9) 0.0622(4) Uani 1 1 d . . . . .
Cl8 Cl -0.28432(6) 0.64375(4) 0.14332(5) 0.0706(4) Uani 0.450(5) 1 d . . P . .
Br8 Br -0.28432(6) 0.64375(4) 0.14332(5) 0.0706(4) Uani 0.550(5) 1 d . . P . .
O14W O 1.2002(9) 0.2633(7) 0.3479(7) 0.150(6) Uani 0.5 1 d . . 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'
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'
Br Br -0.2901 2.4595 '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_3
N1 C1 C2 121.5(12) .
C3 C2 C1 121.1(10) .
C2 C3 C4 116.0(10) .
C2 C3 C3 122.4(10) 3_566
C4 C3 C3 121.6(12) 3_566
C5 C4 C3 120.0(11) .
N1 C5 C4 122.3(11) .
N1 C6 C7 112.5(8) .
C8 C7 C6 114.3(8) .
C7 C8 C9 113.7(9) .
C10 C9 C8 113.7(11) .
C9 C10 C11 108.4(12) .
N31 C12 C13 120.2(10) .
C12 C13 C14 122.9(11) .
C15 C14 C13 115.0(10) .
C15 C14 C14 121.7(9) 3_666
C13 C14 C14 123.3(11) 3_666
C14 C15 C16 121.4(9) .
N31 C16 C15 119.1(11) .
C18 C17 N31 112.6(8) .
C17 C18 C19 116.0(12) .
C20 C19 C18 116.6(16) .
C19 C20 C21 120.8(17) .
C22A C21 C20 105.6(14) .
C22B C21 C20 102.9(14) .
O8 C25 N2 124.8(5) .
O8 C25 N4 125.8(6) .
N2 C25 N4 109.4(5) .
N2 C26 N3 114.9(4) .
N2 C26 C27 103.4(4) .
N3 C26 C27 103.6(4) .
N4 C27 N5 114.8(4) .
N4 C27 C26 103.7(4) .
N5 C27 C26 102.7(4) .
O3 C28 N3 125.7(6) .
O3 C28 N5 125.1(5) .
N3 C28 N5 109.3(5) .
N6 C29 N4 113.8(4) .
N7 C30 N5 114.5(4) .
O7 C31 N6 126.2(6) .
O7 C31 N8 126.2(6) .
N6 C31 N8 107.6(5) .
N6 C32 N7 114.5(4) .
N6 C32 C33 103.5(5) .
N7 C32 C33 103.5(4) .
N8 C33 N9 114.3(4) .
N8 C33 C32 103.2(5) .
N9 C33 C32 103.1(5) .
O13 C34 N9 126.1(6) .
O13 C34 N7 125.3(6) .
N9 C34 N7 108.6(5) .
N8 C35 N10 115.1(5) .
N11 C36 N9 114.5(5) .
O12 C37 N10 126.1(6) .
O12 C37 N12 125.4(6) .
N10 C37 N12 108.5(5) .
N10 C38 N11 114.8(4) .
N10 C38 C39 103.4(4) .
N11 C38 C39 103.3(4) .
N12 C39 N13 114.5(4) .
N12 C39 C38 103.5(4) .
N13 C39 C38 103.7(4) .
O1 C40 N13 126.6(5) .
O1 C40 N11 125.4(5) .
N13 C40 N11 108.0(5) .
N15 C41 N13 114.7(4) .
N12 C42 N14 113.6(4) .
O6 C43 N16 125.8(5) .
O6 C43 N14 126.3(5) .
N16 C43 N14 107.9(5) .
N15 C44 N14 114.6(4) .
N15 C44 C45 103.4(4) .
N14 C44 C45 103.2(4) .
N16 C45 N17 114.7(4) .
N16 C45 C44 103.4(4) .
N17 C45 C44 103.6(4) .
O2 C46 N15 126.8(5) .
O2 C46 N17 125.9(5) .
N15 C46 N17 107.3(5) .
N16 C47 N18 111.4(4) .
N17 C48 N19 111.8(4) .
O9 C49 N18 125.9(5) .
O9 C49 N20 125.9(5) .
N18 C49 N20 108.1(4) .
N19 C50 N18 115.6(4) .
N19 C50 C51 102.4(4) .
N18 C50 C51 102.7(4) .
N21 C51 N20 115.4(4) .
N21 C51 C50 104.0(4) .
N20 C51 C50 103.4(4) .
O4 C52 N19 125.1(5) .
O4 C52 N21 126.0(5) .
N19 C52 N21 108.9(4) .
N24 C53 N21 112.4(4) .
N22 C54 N20 111.7(4) .
O11 C55 N22 126.2(5) .
O11 C55 N25 125.5(6) .
N22 C55 N25 108.3(5) .
N22 C56 N24 114.9(4) .
N22 C56 C57 103.5(4) .
N24 C56 C57 103.0(4) .
N25 C57 N26 114.7(4) .
N25 C57 C56 102.9(4) .
N26 C57 C56 103.4(4) .
O5 C58 N26 126.2(5) .
O5 C58 N24 125.6(5) .
N26 C58 N24 108.1(5) .
N25 C59 N27 113.9(4) .
N26 C60 N28 114.7(4) .
O10 C61 N27 125.5(5) .
O10 C61 N29 126.4(5) .
N27 C61 N29 108.1(5) .
N27 C62 N28 115.0(4) .
N27 C62 C63 103.4(4) .
N28 C62 C63 103.8(4) .
N30 C63 N29 115.5(4) .
N30 C63 C62 102.7(4) .
N29 C63 C62 102.6(4) .
O14 C64 N28 126.4(5) .
O14 C64 N30 125.4(5) .
N28 C64 N30 108.2(4) .
N2 C65 N29 113.5(4) .
N30 C66 N3 113.5(4) .
C5 N1 C1 119.0(11) .
C5 N1 C6 119.3(12) .
C1 N1 C6 121.7(13) .
C25 N2 C65 123.1(5) .
C25 N2 C26 112.0(5) .
C65 N2 C26 124.7(5) .
C28 N3 C66 121.8(4) .
C28 N3 C26 111.5(5) .
C66 N3 C26 121.9(4) .
C25 N4 C27 111.0(5) .
C25 N4 C29 122.5(5) .
C27 N4 C29 121.8(4) .
C28 N5 C30 124.0(5) .
C28 N5 C27 112.4(4) .
C30 N5 C27 123.2(5) .
C31 N6 C32 112.7(5) .
C31 N6 C29 122.7(5) .
C32 N6 C29 122.6(5) .
C34 N7 C30 122.5(5) .
C34 N7 C32 112.3(5) .
C30 N7 C32 123.3(5) .
C31 N8 C35 122.3(5) .
C31 N8 C33 112.8(5) .
C35 N8 C33 124.0(5) .
C34 N9 C36 122.1(5) .
C34 N9 C33 112.3(5) .
C36 N9 C33 123.7(5) .
C37 N10 C38 112.5(5) .
C37 N10 C35 122.6(5) .
C38 N10 C35 124.6(5) .
C40 N11 C36 121.6(5) .
C40 N11 C38 112.0(4) .
C36 N11 C38 123.3(4) .
C37 N12 C39 111.3(5) .
C37 N12 C42 123.0(5) .
C39 N12 C42 122.0(5) .
C40 N13 C39 112.5(4) .
C40 N13 C41 122.5(5) .
C39 N13 C41 124.5(5) .
C43 N14 C42 122.7(5) .
C43 N14 C44 112.0(4) .
C42 N14 C44 122.3(4) .
C46 N15 C41 122.8(5) .
C46 N15 C44 112.9(4) .
C41 N15 C44 124.1(4) .
C43 N16 C45 113.0(4) .
C43 N16 C47 122.6(5) .
C45 N16 C47 124.1(4) .
C46 N17 C48 122.2(4) .
C46 N17 C45 112.3(4) .
C48 N17 C45 123.3(4) .
C49 N18 C47 120.6(4) .
C49 N18 C50 112.6(4) .
C47 N18 C50 123.4(4) .
C52 N19 C50 112.5(4) .
C52 N19 C48 120.9(4) .
C50 N19 C48 125.1(4) .
C49 N20 C54 121.6(4) .
C49 N20 C51 112.2(4) .
C54 N20 C51 122.4(4) .
C52 N21 C51 112.0(4) .
C52 N21 C53 119.8(4) .
C51 N21 C53 124.2(4) .
C55 N22 C54 122.6(5) .
C55 N22 C56 112.7(4) .
C54 N22 C56 124.3(5) .
C58 N24 C53 121.7(5) .
C58 N24 C56 112.3(4) .
C53 N24 C56 123.6(4) .
C55 N25 C59 121.2(5) .
C55 N25 C57 111.6(4) .
C59 N25 C57 122.8(4) .
C58 N26 C60 122.7(5) .
C58 N26 C57 112.3(4) .
C60 N26 C57 125.0(4) .
C61 N27 C62 112.6(4) .
C61 N27 C59 123.8(5) .
C62 N27 C59 122.4(4) .
C64 N28 C60 121.9(4) .
C64 N28 C62 112.2(4) .
C60 N28 C62 122.7(4) .
C61 N29 C63 113.0(4) .
C61 N29 C65 121.5(5) .
C63 N29 C65 122.4(5) .
C64 N30 C63 112.9(4) .
C64 N30 C66 123.2(4) .
C63 N30 C66 123.4(4) .
C12 N31 C16 121.6(11) .
C12 N31 C17 121.6(8) .
C16 N31 C17 116.8(10) .
Cl4 Cd1 Cl3 107.49(5) .
Cl4 Cd1 Cl2 106.18(5) .
Cl3 Cd1 Cl2 111.01(5) .
Cl4 Cd1 Cl1 105.20(5) .
Cl3 Cd1 Cl1 113.81(5) .
Cl2 Cd1 Cl1 112.55(5) .
Cl5 Cd2 Cl7 107.14(5) .
Cl5 Cd2 Cl8 118.03(5) .
Cl7 Cd2 Cl8 104.95(5) .
Cl5 Cd2 Cl6 111.38(5) .
Cl7 Cd2 Cl6 100.97(5) .
Cl8 Cd2 Cl6 112.52(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.330(13) .
C1 C2 1.374(14) .
C2 C3 1.372(13) .
C3 C4 1.399(11) .
C3 C3 1.486(18) 3_566
C4 C5 1.372(14) .
C5 N1 1.317(13) .
C6 N1 1.467(13) .
C6 C7 1.476(10) .
C7 C8 1.473(11) .
C8 C9 1.515(11) .
C9 C10 1.470(12) .
C10 C11 1.490(13) .
C12 N31 1.323(12) .
C12 C13 1.340(14) .
C13 C14 1.392(11) .
C14 C15 1.386(14) .
C14 C14 1.496(19) 3_666
C15 C16 1.388(15) .
C16 N31 1.339(10) .
C17 C18 1.496(12) .
C17 N31 1.498(12) .
C18 C19 1.517(14) .
C19 C20 1.379(14) .
C20 C21 1.538(16) .
C21 C22A 1.447(18) .
C21 C22B 1.476(18) .
C25 O8 1.233(6) .
C25 N2 1.362(7) .
C25 N4 1.369(7) .
C26 N2 1.438(7) .
C26 N3 1.455(7) .
C26 C27 1.546(8) .
C27 N4 1.448(7) .
C27 N5 1.448(7) .
C28 O3 1.235(6) .
C28 N3 1.353(7) .
C28 N5 1.360(7) .
C29 N6 1.448(7) .
C29 N4 1.451(7) .
C30 N7 1.437(7) .
C30 N5 1.447(7) .
C31 O7 1.221(7) .
C31 N6 1.369(8) .
C31 N8 1.379(8) .
C32 N6 1.443(7) .
C32 N7 1.450(7) .
C32 C33 1.549(8) .
C33 N8 1.441(7) .
C33 N9 1.457(7) .
C34 O13 1.225(7) .
C34 N9 1.365(8) .
C34 N7 1.370(7) .
C35 N8 1.439(7) .
C35 N10 1.446(7) .
C36 N11 1.440(7) .
C36 N9 1.441(7) .
C37 O12 1.235(7) .
C37 N10 1.354(8) .
C37 N12 1.371(7) .
C38 N10 1.432(7) .
C38 N11 1.448(7) .
C38 C39 1.538(8) .
C39 N12 1.436(7) .
C39 N13 1.442(7) .
C40 O1 1.224(6) .
C40 N13 1.364(7) .
C40 N11 1.378(7) .
C41 N15 1.445(6) .
C41 N13 1.458(7) .
C42 N12 1.443(7) .
C42 N14 1.449(7) .
C43 O6 1.222(6) .
C43 N16 1.352(7) .
C43 N14 1.375(7) .
C44 N15 1.446(7) .
C44 N14 1.451(7) .
C44 C45 1.534(7) .
C45 N16 1.442(7) .
C45 N17 1.447(6) .
C46 O2 1.210(6) .
C46 N15 1.370(7) .
C46 N17 1.379(7) .
C47 N16 1.442(6) .
C47 N18 1.453(6) .
C48 N17 1.434(6) .
C48 N19 1.465(6) .
C49 O9 1.226(6) .
C49 N18 1.360(6) .
C49 N20 1.368(6) .
C50 N19 1.448(6) .
C50 N18 1.459(6) .
C50 C51 1.551(7) .
C51 N21 1.435(6) .
C51 N20 1.453(6) .
C52 O4 1.227(6) .
C52 N19 1.356(6) .
C52 N21 1.360(6) .
C53 N24 1.437(7) .
C53 N21 1.463(6) .
C54 N22 1.433(7) .
C54 N20 1.449(6) .
C55 O11 1.220(6) .
C55 N22 1.361(7) .
C55 N25 1.375(7) .
C56 N22 1.439(7) .
C56 N24 1.453(7) .
C56 C57 1.544(7) .
C57 N25 1.456(6) .
C57 N26 1.456(7) .
C58 O5 1.221(6) .
C58 N26 1.362(7) .
C58 N24 1.380(7) .
C59 N25 1.442(7) .
C59 N27 1.448(7) .
C60 N26 1.439(7) .
C60 N28 1.446(7) .
C61 O10 1.222(6) .
C61 N27 1.360(7) .
C61 N29 1.362(7) .
C62 N27 1.443(7) .
C62 N28 1.446(6) .
C62 C63 1.552(7) .
C63 N30 1.445(7) .
C63 N29 1.445(7) .
C64 O14 1.229(6) .
C64 N28 1.366(7) .
C64 N30 1.369(7) .
C65 N2 1.437(7) .
C65 N29 1.459(7) .
C66 N30 1.448(7) .
C66 N3 1.453(7) .
Cd1 Cl4 2.4660(15) .
Cd1 Cl3 2.5083(12) .
Cd1 Cl2 2.5174(13) .
Cd1 Cl1 2.5607(12) .
Cd2 Cl5 2.4825(11) .
Cd2 Cl7 2.5016(14) .
Cd2 Cl8 2.5327(11) .
Cd2 Cl6 2.5383(13) .
