#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:16:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208913.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_7208913
loop_
_publ_author_name
'Lin, Jian-Di'
'Wang, Shuai-Hua'
'Cai, Li-Zhen'
'Zheng, Fa-Kun'
'Guo, Guo-Cong'
'Huang, Jin-Shun'
_publ_section_title
;
 Tetraalkylammonium cations as templates in the construction of two
 cadmium(ii) metal--organic frameworks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              903
_journal_paper_doi               10.1039/c2ce26213d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H38 Br5 Cd6 N41 O'
_chemical_formula_weight         1894.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.052(2)
_cell_length_b                   18.588(2)
_cell_length_c                   28.092(4)
_cell_measurement_reflns_used    30827
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.1084
_cell_volume                     9948(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            70370
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    6.604
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4819
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7136
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9204
_refine_ls_number_restraints     653
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²+66.7113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                8987
_reflns_number_total             9204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26213d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7208913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd -0.230721(9) -0.358769(9) 0.585225(6) 0.01922(4) Uani 1 1 d .
Cd2 Cd -0.148156(9) -0.294056(9) 0.466579(6) 0.01905(4) Uani 1 1 d .
Cd3 Cd -0.229149(10) -0.117116(9) 0.417845(6) 0.02007(4) Uani 1 1 d .
Cd4 Cd -0.328926(9) 0.047292(9) 0.365545(6) 0.01857(4) Uani 1 1 d .
Cd5 Cd -0.231922(10) 0.118333(10) 0.252215(6) 0.02265(5) Uani 1 1 d .
Cd6 Cd -0.144055(9) 0.191778(9) 0.135367(6) 0.01719(4) Uani 1 1 d .
Br1 Br -0.097292(14) -0.340853(17) 0.551079(10) 0.03279(8) Uani 1 1 d .
Br2 Br -0.099749(14) -0.157371(14) 0.453133(10) 0.02788(7) Uani 1 1 d .
Br3 Br -0.369025(14) -0.087333(14) 0.388554(10) 0.02958(7) Uani 1 1 d .
Br4 Br -0.366674(15) 0.059207(17) 0.273126(10) 0.03406(8) Uani 1 1 d .
Br5 Br -0.102016(15) 0.180335(16) 0.229677(10) 0.03125(7) Uani 1 1 d .
N11 N -0.21616(12) -0.46148(11) 0.63104(7) 0.0253(5) Uani 1 1 d U
N12 N -0.18477(12) -0.52127(11) 0.61449(7) 0.0244(4) Uani 1 1 d U
N13 N -0.18987(11) -0.57163(11) 0.64582(7) 0.0234(4) Uani 1 1 d U
N14 N -0.22402(12) -0.54703(12) 0.68500(8) 0.0260(5) Uani 1 1 d U
N15 N -0.27390(15) -0.43334(13) 0.70411(9) 0.0454(7) Uani 1 1 d U
H15A H -0.2824 -0.3899 0.6954 0.055 Uiso 1 1 calc R
H15B H -0.2873 -0.4481 0.7317 0.055 Uiso 1 1 calc R
N21 N -0.30958(11) -0.19337(11) 0.55901(7) 0.0223(4) Uani 1 1 d U
N22 N -0.26265(11) -0.24434(11) 0.54611(7) 0.0205(4) Uani 1 1 d U
N23 N -0.24222(11) -0.23297(11) 0.50309(7) 0.0213(4) Uani 1 1 d U
N24 N -0.27387(11) -0.17324(11) 0.48556(7) 0.0205(4) Uani 1 1 d U
N25 N -0.35919(12) -0.09302(12) 0.51735(8) 0.0291(5) Uani 1 1 d U
H25A H -0.3612 -0.0687 0.4914 0.035 Uiso 1 1 calc R
H25B H -0.3848 -0.0810 0.5413 0.035 Uiso 1 1 calc R
N31 N -0.06694(11) -0.40409(12) 0.39326(8) 0.0272(5) Uani 1 1 d U
N32 N -0.06351(11) -0.34338(12) 0.41921(8) 0.0252(5) Uani 1 1 d U
N33 N -0.00060(11) -0.31688(12) 0.41826(8) 0.0280(5) Uani 1 1 d U
N34 N 0.03976(11) -0.35968(12) 0.39129(8) 0.0273(5) Uani 1 1 d U
N35 N 0.01910(13) -0.46907(14) 0.34898(10) 0.0453(7) Uani 1 1 d U
H35A H -0.0105 -0.5018 0.3409 0.054 Uiso 1 1 calc R
H35B H 0.0620 -0.4717 0.3395 0.054 Uiso 1 1 calc R
N41 N -0.23402(11) -0.00563(11) 0.45882(7) 0.0220(4) Uani 1 1 d U
N42 N -0.27349(11) 0.04917(11) 0.44169(7) 0.0213(4) Uani 1 1 d U
N43 N -0.28086(11) 0.09804(11) 0.47363(7) 0.0210(4) Uani 1 1 d U
N44 N -0.24689(11) 0.07838(11) 0.51390(7) 0.0215(4) Uani 1 1 d U
N45 N -0.17998(12) -0.02639(12) 0.53403(8) 0.0298(5) Uani 1 1 d U
H45A H -0.1635 -0.0674 0.5252 0.036 Uiso 1 1 calc R
H45B H -0.1719 -0.0108 0.5623 0.036 Uiso 1 1 calc R
N51 N -0.12768(12) -0.06613(12) 0.32813(9) 0.0307(5) Uani 1 1 d U
N52 N -0.18654(11) -0.05366(11) 0.35296(8) 0.0249(4) Uani 1 1 d U
N53 N -0.21864(11) 0.00279(11) 0.33664(8) 0.0244(4) Uani 1 1 d U
N54 N -0.18234(12) 0.02970(12) 0.29982(8) 0.0266(4) Uani 1 1 d U
N55 N -0.07474(16) -0.00498(16) 0.26322(11) 0.0586(7) Uani 1 1 d U
H55A H -0.0765 0.0299 0.2431 0.070 Uiso 1 1 calc R
H55B H -0.0401 -0.0346 0.2626 0.070 Uiso 1 1 calc R
N61 N -0.26223(11) 0.27880(11) 0.37250(7) 0.0218(4) Uani 1 1 d U
N62 N -0.28875(11) 0.21714(11) 0.39043(7) 0.0211(4) Uani 1 1 d U
N63 N -0.28013(11) 0.16567(11) 0.35958(7) 0.0212(4) Uani 1 1 d U
N64 N -0.24813(12) 0.19148(11) 0.32062(7) 0.0236(4) Uani 1 1 d U
N65 N -0.20729(13) 0.30806(12) 0.29857(8) 0.0338(6) Uani 1 1 d U
H65A H -0.1937 0.2935 0.2710 0.041 Uiso 1 1 calc R
H65B H -0.2018 0.3524 0.3066 0.041 Uiso 1 1 calc R
N71 N -0.28345(12) 0.21002(12) 0.20920(8) 0.0257(4) Uani 1 1 d U
N72 N -0.25460(11) 0.23365(12) 0.16818(8) 0.0253(4) Uani 1 1 d U
N73 N -0.29144(12) 0.28753(12) 0.15252(8) 0.0279(4) Uani 1 1 d U
N74 N -0.34582(12) 0.30134(13) 0.18166(8) 0.0320(5) Uani 1 1 d U
N75 N -0.38417(14) 0.24688(16) 0.25367(9) 0.0455(6) Uani 1 1 d U
H75A H -0.4188 0.2762 0.2563 0.055 Uiso 1 1 calc R
H75B H -0.3777 0.2141 0.2748 0.055 Uiso 1 1 calc R
N81 N -0.10934(12) 0.31198(12) 0.12681(8) 0.0286(4) Uani 1 1 d U
N82 N -0.14798(12) 0.35828(12) 0.10651(9) 0.0307(4) Uani 1 1 d U
N83 N -0.11815(13) 0.42192(13) 0.10503(10) 0.0382(5) Uani 1 1 d U
N84 N -0.05494(13) 0.41621(13) 0.12533(10) 0.0375(5) Uani 1 1 d U
N85 N 0.00535(12) 0.32001(14) 0.16352(9) 0.0385(6) Uani 1 1 d U
H85A H 0.0398 0.3476 0.1713 0.046 Uiso 1 1 calc R
H85B H 0.0060 0.2753 0.1714 0.046 Uiso 1 1 calc R
N91 N -0.52014(13) 0.14600(14) 0.10060(9) 0.0389(7) Uani 1 1 d .
C11 C -0.23928(16) -0.47869(14) 0.67442(9) 0.0292(7) Uani 1 1 d .
C21 C -0.31569(13) -0.15029(13) 0.52065(8) 0.0199(6) Uani 1 1 d .
C31 C -0.00168(13) -0.41359(15) 0.37656(10) 0.0297(7) Uani 1 1 d .
C41 C -0.21871(13) 0.01373(13) 0.50322(9) 0.0194(6) Uani 1 1 d .
C51 C -0.12638(16) -0.01321(16) 0.29579(11) 0.0370(8) Uani 1 1 d .
C61 C -0.23720(13) 0.26117(14) 0.32937(9) 0.0222(6) Uani 1 1 d .
C71 C -0.33944(14) 0.25230(16) 0.21583(10) 0.0298(7) Uani 1 1 d .
C81 C -0.05095(14) 0.34757(15) 0.13847(10) 0.0282(7) Uani 1 1 d .
C91 C -0.53633(19) 0.18905(19) 0.05622(13) 0.0526(11) Uani 1 1 d U
H91A H -0.5133 0.1664 0.0293 0.063 Uiso 1 1 calc R
H91B H -0.5167 0.2369 0.0598 0.063 Uiso 1 1 calc R
C92 C -0.6145(3) 0.1959(3) 0.0453(2) 0.1085(14) Uani 1 1 d U
H92A H -0.6207 0.2237 0.0168 0.163 Uiso 1 1 calc R
H92B H -0.6376 0.2195 0.0713 0.163 Uiso 1 1 calc R
H92C H -0.6343 0.1489 0.0409 0.163 Uiso 1 1 calc R
C93 C -0.44111(17) 0.1435(2) 0.10267(13) 0.0535(10) Uani 1 1 d .
H93A H -0.4245 0.1220 0.0733 0.064 Uiso 1 1 calc R
H93B H -0.4241 0.1927 0.1032 0.064 Uiso 1 1 calc R
C94 C -0.4082(3) 0.1048(3) 0.14250(18) 0.0911(13) Uani 1 1 d U
H94A H -0.3580 0.1075 0.1395 0.137 Uiso 1 1 calc R
H94B H -0.4226 0.0554 0.1419 0.137 Uiso 1 1 calc R
H94C H -0.4223 0.1264 0.1720 0.137 Uiso 1 1 calc R
C95 C -0.5503(2) 0.0700(2) 0.09653(16) 0.0704(14) Uani 1 1 d .
H95A H -0.5345 0.0421 0.1237 0.084 Uiso 1 1 calc R
H95B H -0.6010 0.0730 0.0982 0.084 Uiso 1 1 calc R
C96 C -0.5304(3) 0.0305(2) 0.05179(18) 0.0894(18) Uani 1 1 d .
H96A H -0.5514 -0.0165 0.0520 0.134 Uiso 1 1 calc R
H96B H -0.4803 0.0259 0.0502 0.134 Uiso 1 1 calc R
H96C H -0.5469 0.0569 0.0246 0.134 Uiso 1 1 calc R
C97 C -0.5507(3) 0.1796(2) 0.14422(15) 0.0797(15) Uani 1 1 d .
H97A H -0.5405 0.1488 0.1712 0.096 Uiso 1 1 calc R
H97B H -0.6013 0.1813 0.1406 0.096 Uiso 1 1 calc R
C98 C -0.5251(2) 0.2541(2) 0.15545(16) 0.0783(15) Uani 1 1 d .
H98A H -0.5476 0.2711 0.1839 0.118 Uiso 1 1 calc R
H98B H -0.5361 0.2857 0.1295 0.118 Uiso 1 1 calc R
H98C H -0.4752 0.2531 0.1602 0.118 Uiso 1 1 calc R
O1W O -0.0602(2) 0.3871(2) 0.25184(14) 0.1487(14) Uani 1 1 d DU
H1WA H -0.0838(4) 0.3485(3) 0.2518(7) 0.178 Uiso 1 1 d D
H1WB H -0.0310(4) 0.3837(11) 0.2746(3) 0.178 Uiso 1 1 d 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'
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'
Br Br -0.2901 2.4595 '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
N11 Cd1 N73 89.77(8) . 2_455
N11 Cd1 N44 94.90(7) . 8
N73 Cd1 N44 175.31(7) 2_455 8
N11 Cd1 N82 88.85(8) . 2_455
N73 Cd1 N82 88.29(8) 2_455 2_455
N44 Cd1 N82 92.27(8) 8 2_455
N11 Cd1 N22 170.13(7) . .
N73 Cd1 N22 85.22(7) 2_455 .
N44 Cd1 N22 90.23(7) 8 .
N82 Cd1 N22 82.51(7) 2_455 .
N11 Cd1 Br1 100.58(6) . .
N73 Cd1 Br1 92.67(6) 2_455 .
N44 Cd1 Br1 86.01(5) 8 .
N82 Cd1 Br1 170.52(6) 2_455 .
N22 Cd1 Br1 88.17(5) . .
N32 Cd2 N23 169.87(8) . .
N32 Cd2 N43 96.27(7) . 8
N23 Cd2 N43 86.50(7) . 8
N32 Cd2 N62 82.67(7) . 8
N23 Cd2 N62 88.06(7) . 8
N43 Cd2 N62 82.46(7) 8 8
N32 Cd2 Br1 97.42(6) . .
N23 Cd2 Br1 92.60(5) . .
N43 Cd2 Br1 82.09(5) 8 .
N62 Cd2 Br1 164.46(5) 8 .
N32 Cd2 Br2 93.12(6) . .
N23 Cd2 Br2 82.45(5) . .
N43 Cd2 Br2 165.67(5) 8 .
N62 Cd2 Br2 88.05(5) 8 .
Br1 Cd2 Br2 107.427(11) . .
N52 Cd3 N61 91.00(7) . 8
N52 Cd3 N24 175.99(7) . .
N61 Cd3 N24 92.81(7) 8 .
N52 Cd3 N41 87.17(7) . .
N61 Cd3 N41 172.37(7) 8 .
N24 Cd3 N41 88.89(7) . .
N52 Cd3 Br2 96.17(5) . .
N61 Cd3 Br2 91.97(5) 8 .
N24 Cd3 Br2 84.96(5) . .
N41 Cd3 Br2 95.59(5) . .
N52 Cd3 Br3 90.09(5) . .
N61 Cd3 Br3 86.40(5) 8 .
N24 Cd3 Br3 88.89(5) . .
N41 Cd3 Br3 86.20(5) . .
Br2 Cd3 Br3 173.555(11) . .
N31 Cd4 N42 94.14(8) 8_565 .
N31 Cd4 N63 89.86(7) 8_565 .
N42 Cd4 N63 82.96(7) . .
N31 Cd4 N53 177.17(8) 8_565 .
N42 Cd4 N53 85.46(7) . .
N63 Cd4 N53 87.31(7) . .
N31 Cd4 Br3 92.23(6) 8_565 .
N42 Cd4 Br3 85.64(5) . .
N63 Cd4 Br3 168.53(5) . .
N53 Cd4 Br3 90.54(5) . .
N31 Cd4 Br4 93.61(6) 8_565 .
N42 Cd4 Br4 167.88(5) . .
N63 Cd4 Br4 87.75(5) . .
N53 Cd4 Br4 86.34(5) . .
Br3 Cd4 Br4 103.357(11) . .
N71 Cd5 N14 91.34(8) . 7
N71 Cd5 N54 176.41(8) . .
N14 Cd5 N54 92.13(8) 7 .
N71 Cd5 N64 86.88(8) . .
N14 Cd5 N64 176.26(8) 7 .
N54 Cd5 N64 89.60(8) . .
N71 Cd5 Br5 87.35(6) . .
N14 Cd5 Br5 89.64(6) 7 .
N54 Cd5 Br5 93.59(6) . .
N64 Cd5 Br5 93.57(5) . .
N71 Cd5 Br4 90.54(6) . .
N14 Cd5 Br4 90.34(6) 7 .
N54 Cd5 Br4 88.52(6) . .
N64 Cd5 Br4 86.38(5) . .
Br5 Cd5 Br4 177.890(11) . .
N21 Cd6 N34 91.88(8) 2_454 3
N21 Cd6 N81 90.02(8) 2_454 .
N34 Cd6 N81 96.77(8) 3 .
N21 Cd6 N13 89.23(7) 2_454 7
N34 Cd6 N13 88.15(8) 3 7
N81 Cd6 N13 175.05(8) . 7
N21 Cd6 N72 90.96(7) 2_454 .
N34 Cd6 N72 173.80(8) 3 .
N81 Cd6 N72 88.75(8) . .
N13 Cd6 N72 86.37(7) 7 .
N21 Cd6 Br5 173.35(5) 2_454 .
N34 Cd6 Br5 91.68(6) 3 .
N81 Cd6 Br5 95.14(6) . .
N13 Cd6 Br5 85.26(5) 7 .
N72 Cd6 Br5 84.98(5) . .
Cd2 Br1 Cd1 90.798(12) . .
Cd2 Br2 Cd3 90.014(11) . .
Cd4 Br3 Cd3 89.112(11) . .
Cd4 Br4 Cd5 89.422(11) . .
Cd6 Br5 Cd5 89.560(11) . .
C11 N11 N12 105.3(2) . .
C11 N11 Cd1 131.65(18) . .
N12 N11 Cd1 122.79(15) . .
N13 N12 N11 109.3(2) . .
N12 N13 N14 110.2(2) . .
N12 N13 Cd6 124.15(16) . 7_556
N14 N13 Cd6 125.66(15) . 7_556
C11 N14 N13 104.1(2) . .
C11 N14 Cd5 135.42(18) . 7_556
N13 N14 Cd5 120.02(15) . 7_556
C11 N15 H15A 120.0 . .
C11 N15 H15B 120.0 . .
H15A N15 H15B 120.0 . .
C21 N21 N22 105.02(19) . .
C21 N21 Cd6 134.34(17) . 2_455
N22 N21 Cd6 120.56(15) . 2_455
N23 N22 N21 109.66(19) . .
N23 N22 Cd1 118.98(15) . .
N21 N22 Cd1 130.32(15) . .
N22 N23 N24 109.93(19) . .
N22 N23 Cd2 124.02(15) . .
N24 N23 Cd2 125.08(15) . .
C21 N24 N23 104.98(19) . .
C21 N24 Cd3 132.58(16) . .
N23 N24 Cd3 120.01(15) . .
C21 N25 H25A 120.0 . .
C21 N25 H25B 120.0 . .
H25A N25 H25B 120.0 . .
C31 N31 N32 104.8(2) . .
C31 N31 Cd4 128.74(18) . 8
N32 N31 Cd4 123.47(15) . 8
N33 N32 N31 110.6(2) . .
N33 N32 Cd2 120.84(17) . .
N31 N32 Cd2 128.21(16) . .
N32 N33 N34 108.5(2) . .
N33 N34 C31 106.3(2) . .
N33 N34 Cd6 115.30(16) . 3_545
C31 N34 Cd6 135.23(18) . 3_545
C31 N35 H35A 120.0 . .
C31 N35 H35B 120.0 . .
H35A N35 H35B 120.0 . .
C41 N41 N42 104.56(19) . .
C41 N41 Cd3 133.04(16) . .
N42 N41 Cd3 120.42(15) . .
N43 N42 N41 110.15(19) . .
N43 N42 Cd4 126.03(16) . .
N41 N42 Cd4 123.59(15) . .
N42 N43 N44 109.91(19) . .
N42 N43 Cd2 126.04(16) . 8_565
N44 N43 Cd2 123.90(15) . 8_565
C41 N44 N43 104.17(19) . .
C41 N44 Cd1 134.56(16) . 8_565
N43 N44 Cd1 119.33(15) . 8_565
C41 N45 H45A 120.0 . .
C41 N45 H45B 120.0 . .
H45A N45 H45B 120.0 . .
C51 N51 N52 104.0(2) . .
N53 N52 N51 110.5(2) . .
N53 N52 Cd3 121.62(16) . .
N51 N52 Cd3 127.88(16) . .
N52 N53 N54 109.3(2) . .
N52 N53 Cd4 124.85(16) . .
N54 N53 Cd4 125.73(16) . .
C51 N54 N53 104.7(2) . .
C51 N54 Cd5 134.35(19) . .
N53 N54 Cd5 119.93(16) . .
C51 N55 H55A 120.0 . .
C51 N55 H55B 120.0 . .
H55A N55 H55B 120.0 . .
C61 N61 N62 105.21(19) . .
C61 N61 Cd3 136.34(17) . 8_565
N62 N61 Cd3 118.44(15) . 8_565
N63 N62 N61 109.18(19) . .
N63 N62 Cd2 125.31(15) . 8_565
N61 N62 Cd2 125.34(15) . 8_565
N62 N63 N64 109.74(19) . .
N62 N63 Cd4 125.44(16) . .
N64 N63 Cd4 124.21(15) . .
C61 N64 N63 105.5(2) . .
C61 N64 Cd5 133.20(17) . .
N63 N64 Cd5 120.97(15) . .
C61 N65 H65A 120.0 . .
C61 N65 H65B 120.0 . .
H65A N65 H65B 120.0 . .
C71 N71 N72 104.6(2) . .
C71 N71 Cd5 134.40(18) . .
N72 N71 Cd5 120.92(16) . .
N73 N72 N71 108.6(2) . .
N73 N72 Cd6 125.94(17) . .
N71 N72 Cd6 124.97(16) . .
N72 N73 N74 110.9(2) . .
N72 N73 Cd1 127.63(17) . 2_454
N74 N73 Cd1 121.42(17) . 2_454
C71 N74 N73 103.8(2) . .
C71 N75 H75A 120.0 . .
C71 N75 H75B 120.0 . .
H75A N75 H75B 120.0 . .
N82 N81 C81 104.9(2) . .
N82 N81 Cd6 121.98(17) . .
C81 N81 Cd6 133.05(18) . .
N81 N82 N83 112.0(2) . .
N81 N82 Cd1 132.64(18) . 2_454
N83 N82 Cd1 114.06(17) . 2_454
N82 N83 N84 107.8(2) . .
C81 N84 N83 104.2(2) . .
C81 N85 H85A 120.0 . .
C81 N85 H85B 120.0 . .
H85A N85 H85B 120.0 . .
C97 N91 C93 111.8(3) . .
C97 N91 C91 112.0(3) . .
C93 N91 C91 104.6(3) . .
C97 N91 C95 107.5(3) . .
C93 N91 C95 110.5(3) . .
C91 N91 C95 110.5(3) . .
N11 C11 N14 111.0(2) . .
N11 C11 N15 124.9(2) . .
N14 C11 N15 124.0(2) . .
N24 C21 N21 110.4(2) . .
N24 C21 N25 124.5(2) . .
N21 C21 N25 125.1(2) . .
N31 C31 N34 109.9(2) . .
N31 C31 N35 125.0(2) . .
N34 C31 N35 125.1(2) . .
N41 C41 N44 111.2(2) . .
N41 C41 N45 124.6(2) . .
N44 C41 N45 124.2(2) . .
N54 C51 N51 111.5(2) . .
N54 C51 N55 124.8(3) . .
N51 C51 N55 123.8(3) . .
N64 C61 N61 110.3(2) . .
N64 C61 N65 124.9(2) . .
N61 C61 N65 124.7(2) . .
N74 C71 N71 112.0(2) . .
N74 C71 N75 123.7(3) . .
N71 C71 N75 124.2(3) . .
N84 C81 N81 111.1(2) . .
N84 C81 N85 122.8(3) . .
N81 C81 N85 126.0(2) . .
N91 C91 C92 114.2(3) . .
N91 C91 H91A 108.7 . .
C92 C91 H91A 108.7 . .
N91 C91 H91B 108.7 . .
C92 C91 H91B 108.7 . .
H91A C91 H91B 107.6 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C94 C93 N91 118.1(3) . .
C94 C93 H93A 107.8 . .
N91 C93 H93A 107.8 . .
C94 C93 H93B 107.8 . .
N91 C93 H93B 107.8 . .
H93A C93 H93B 107.1 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C96 C95 N91 114.8(3) . .
C96 C95 H95A 108.6 . .
N91 C95 H95A 108.6 . .
C96 C95 H95B 108.6 . .
N91 C95 H95B 108.6 . .
H95A C95 H95B 107.5 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
N91 C97 C98 115.6(4) . .
N91 C97 H97A 108.4 . .
C98 C97 H97A 108.4 . .
N91 C97 H97B 108.4 . .
C98 C97 H97B 108.4 . .
H97A C97 H97B 107.5 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
H1WA O1W H1WB 106.6(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N11 2.319(2) .
Cd1 N73 2.346(2) 2_455
Cd1 N44 2.358(2) 8
Cd1 N82 2.387(2) 2_455
Cd1 N22 2.470(2) .
Cd1 Br1 2.7374(4) .
Cd2 N32 2.283(2) .
Cd2 N23 2.356(2) .
Cd2 N43 2.427(2) 8
Cd2 N62 2.463(2) 8
Cd2 Br1 2.7075(4) .
Cd2 Br2 2.7291(4) .
Cd3 N52 2.318(2) .
Cd3 N61 2.322(2) 8
Cd3 N24 2.331(2) .
Cd3 N41 2.372(2) .
Cd3 Br2 2.7605(4) .
Cd3 Br3 2.8435(5) .
Cd4 N31 2.315(2) 8_565
Cd4 N42 2.386(2) .
Cd4 N63 2.395(2) .
Cd4 N53 2.400(2) .
Cd4 Br3 2.6950(4) .
Cd4 Br4 2.7031(5) .
Cd5 N71 2.308(2) .
Cd5 N14 2.312(2) 7
Cd5 N54 2.323(2) .
Cd5 N64 2.374(2) .
Cd5 Br5 2.8026(4) .
Cd5 Br4 2.8538(5) .
Cd6 N21 2.320(2) 2_454
Cd6 N34 2.329(2) 3
Cd6 N81 2.342(2) .
Cd6 N13 2.416(2) 7
Cd6 N72 2.427(2) .
Cd6 Br5 2.7760(4) .
N11 C11 1.335(3) .
N11 N12 1.345(3) .
N12 N13 1.288(3) .
N13 N14 1.358(3) .
N13 Cd6 2.416(2) 7_556
N14 C11 1.337(3) .
N14 Cd5 2.312(2) 7_556
N15 C11 1.357(4) .
N15 H15A 0.8600 .
N15 H15B 0.8600 .
N21 C21 1.348(3) .
N21 N22 1.352(3) .
N21 Cd6 2.320(2) 2_455
N22 N23 1.287(3) .
N23 N24 1.356(3) .
N24 C21 1.337(3) .
N25 C21 1.352(3) .
N25 H25A 0.8600 .
N25 H25B 0.8600 .
N31 C31 1.341(3) .
N31 N32 1.345(3) .
N31 Cd4 2.315(2) 8
N32 N33 1.296(3) .
N33 N34 1.341(3) .
N34 C31 1.341(3) .
N34 Cd6 2.329(2) 3_545
N35 C31 1.349(4) .
N35 H35A 0.8600 .
N35 H35B 0.8600 .
N41 C41 1.331(3) .
N41 N42 1.354(3) .
N42 N43 1.284(3) .
N43 N44 1.354(3) .
N43 Cd2 2.427(2) 8_565
N44 C41 1.350(3) .
N44 Cd1 2.358(2) 8_565
N45 C41 1.360(3) .
N45 H45A 0.8600 .
N45 H45B 0.8600 .
N51 C51 1.339(4) .
N51 N52 1.341(3) .
N52 N53 1.298(3) .
N53 N54 1.341(3) .
N54 C51 1.336(4) .
N55 C51 1.352(4) .
N55 H55A 0.8600 .
N55 H55B 0.8600 .
N61 C61 1.343(3) .
N61 N62 1.350(3) .
N61 Cd3 2.322(2) 8_565
N62 N63 1.301(3) .
N62 Cd2 2.463(2) 8_565
N63 N64 1.341(3) .
N64 C61 1.335(3) .
N65 C61 1.354(3) .
N65 H65A 0.8600 .
N65 H65B 0.8600 .
N71 C71 1.338(4) .
N71 N72 1.350(3) .
N72 N73 1.300(3) .
N73 N74 1.345(3) .
N73 Cd1 2.346(2) 2_454
N74 C71 1.329(4) .
N75 C71 1.366(4) .
N75 H75A 0.8600 .
N75 H75B 0.8600 .
N81 N82 1.268(3) .
N81 C81 1.335(3) .
N82 N83 1.313(3) .
N82 Cd1 2.387(2) 2_454
N83 N84 1.337(4) .
N84 C81 1.330(4) .
N85 C81 1.381(4) .
N85 H85A 0.8600 .
N85 H85B 0.8600 .
N91 C97 1.494(5) .
N91 C93 1.507(4) .
N91 C91 1.513(4) .
N91 C95 1.529(5) .
C91 C92 1.525(7) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C93 C94 1.470(6) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C95 C96 1.504(6) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
C97 C98 1.501(6) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
O1W H1WA 0.847(6) .
O1W H1WB 0.850(7) .
