#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:50:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179515 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/12/4341278.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_4341278
loop_
_publ_author_name
'Wang, Xiaoqing'
'Yang, Jie'
'Zhang, Liangliang'
'Liu, Fuling'
'Dai, Fangna'
'Sun, Daofeng'
_publ_section_title
;
 Synthesis of two triarylboron-functionalized metal-organic frameworks: in
 situ decarboxylic reaction, structure, photoluminescence, and gas
 adsorption properties.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11206
_journal_page_last               11212
_journal_paper_doi               10.1021/ic501801f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         C82H108B2Cd3N4O16
_chemical_formula_sum            'C82 H108 B2 Cd3 N4 O16'
_chemical_formula_weight         1764.54
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.561(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9156(7)
_cell_length_b                   15.0624(8)
_cell_length_c                   28.7668(11)
_cell_measurement_temperature    293(2)
_cell_volume                     5729.5(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20600
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.57
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.599
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_platon_squeeze_details
;
;
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         10078
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0940P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                5633
_reflns_number_total             10078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501801f_si_002.cif
_cod_data_source_block           548
_cod_depositor_comments
'Adding full bibliography for 4341277--4341278.cif.'
_cod_database_code               4341278
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H7A(0.095) H7B(0.095) H7C(0.095) H8A(0.094) H8B(0.094) H8C(0.094)
 H10A(0.112) H10B(0.112) H10C(0.112) H11A(0.105) H11B(0.105) H11C(0.105)
 H18A(0.115) H18B(0.115) H18C(0.115) H19A(0.155) H19B(0.155) H19C(0.155)
 H21A(0.133) H21B(0.133) H21C(0.133) H22A(0.113) H22B(0.113) H22C(0.113)
 H29A(0.114) H29B(0.114) H29C(0.114) H30A(0.11) H30B(0.11) H30C(0.11)
 H32A(0.098) H32B(0.098) H32C(0.098) H33A(0.087) H33B(0.087) H33C(0.087)
 H35A(0.179) H35B(0.179) H35C(0.179) H36A(0.185) H36B(0.185) H36C(0.185)
 H37A(0.196) H37B(0.196) H37C(0.196) H39A(0.164) H39B(0.164) H39C(0.164)
 H40A(0.203) H40B(0.203) H40C(0.203) H41A(0.169) H41B(0.169) H41C(0.169)
 Fixed X: Cd1(0.5) H7A(0.4249) H7B(0.4582) H7C(0.535) H8A(0.3379) H8B(0.353)
 H8C(0.4151) H10A(0.5838) H10B(0.682) H10C(0.5843) H11A(0.7532) H11B(0.6615)
 H11C(0.7023) H18A(0.7448) H18B(0.7747) H18C(0.6794) H19A(0.9263) H19B(1.0312)
 H19C(0.9535) H21A(0.9916) H21B(1.0753) H21C(0.994) H22A(0.8099) H22B(0.8163)
 H22C(0.7173) H29A(0.6967) H29B(0.7142) H29C(0.7768) H30A(0.6189) H30B(0.7045)
 H30C(0.6016) H32A(0.3998) H32B(0.3263) H32C(0.3525) H33A(0.4565) H33B(0.5079)
 H33C(0.3989) H35A(1.2235) H35B(1.3229) H35C(1.2379) H36A(1.4832) H36B(1.3844)
 H36C(1.473) H37A(1.3924) H37B(1.4862) H37C(1.4844) H39A(0.7015) H39B(0.8127)
 H39C(0.7229) H40A(0.8848) H40B(0.8093) H40C(0.9009) H41A(0.7127) H41B(0.8258)
 H41C(0.7997)
 Fixed Y: Cd1(1) H7A(0.7945) H7B(0.8879) H7C(0.8289) H8A(0.8689) H8B(0.8859)
 H8C(0.941) H10A(0.6174) H10B(0.6755) H10C(0.7137) H11A(0.6246) H11B(0.5598)
 H11C(0.581) H18A(0.517) H18B(0.4684) H18C(0.5303) H19A(0.4888) H19B(0.514)
 H19C(0.4578) H21A(0.8289) H21B(0.7972) H21C(0.8665) H22A(0.8458) H22B(0.8829)
 H22C(0.836) H29A(0.8316) H29B(0.8096) H29C(0.7599) H30A(0.7959) H30B(0.7239)
 H30C(0.7065) H32A(0.4735) H32B(0.5502) H32C(0.5355) H33A(0.5103) H33B(0.5827)
 H33C(0.5986) H35A(0.7453) H35B(0.7675) H35C(0.8394) H36A(0.9392) H36B(0.9063)
 H36C(0.8396) H37A(0.9185) H37B(0.9524) H37C(0.8551) H39A(0.9414) H39B(0.9133)
 H39C(0.8489) H40A(0.8151) H40B(0.7823) H40C(0.8432) H41A(0.9573) H41B(0.9315)
 H41C(1.0218)
 Fixed Z: Cd1(0.5) H7A(0.7193) H7B(0.7087) H7C(0.7549) H8A(0.6243) H8B(0.5746)
 H8C(0.6259) H10A(0.5641) H10B(0.5905) H10C(0.5436) H11A(0.6798) H11B(0.6515)
 H11C(0.7112) H18A(0.8473) H18B(0.8083) H18C(0.7867) H19A(0.8945) H19B(0.8979)
 H19C(0.8505) H21A(0.7826) H21B(0.8376) H21C(0.834) H22A(0.7352) H22B(0.7875)
 H22C(0.7466) H29A(0.8802) H29B(0.8317) H29C(0.885) H30A(0.9296) H30B(0.9515)
 H30C(0.9523) H32A(0.7928) H32B(0.7606) H32C(0.8194) H33A(0.7278) H33B(0.7089)
 H33C(0.7025) H35A(0.8021) H35B(0.7987) H35C(0.7832) H36A(0.8534) H36B(0.8049)
 H36C(0.8358) H37A(0.9404) H37B(0.9348) H37C(0.9536) H39A(0.6266) H39B(0.6415)
 H39C(0.6088) H40A(0.5515) H40B(0.5717) H40C(0.6073) H41A(0.4698) H41B(0.4879)
 H41C(0.5058)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.5000 1.0000 0.5000 0.0494(2) Uani 1 2 d SU
Cd2 Cd 1.29345(4) 0.66412(4) 0.930248(18) 0.05626(18) Uani 1 1 d U
O1 O 1.1423(4) 0.6243(5) 0.8538(2) 0.0833(15) Uani 1 1 d U
O2 O 1.1340(4) 0.6756(5) 0.9233(2) 0.0774(13) Uani 1 1 d U
O3 O 0.5065(5) 0.8593(4) 0.5266(2) 0.0733(14) Uani 1 1 d U
O4 O 0.3658(5) 0.7853(4) 0.5109(2) 0.0777(15) Uani 1 1 d U
O5 O 0.5139(4) 0.5444(4) 0.93104(19) 0.0649(13) Uani 1 1 d U
O6 O 0.3940(4) 0.6487(4) 0.8936(2) 0.0743(15) Uani 1 1 d U
O7 O 1.2808(5) 0.8067(5) 0.8949(3) 0.0915(15) Uani 1 1 d U
O8 O 0.6773(4) 1.0154(4) 0.5420(2) 0.0740(12) Uani 1 1 d U
N1 N 1.3938(9) 0.8693(8) 0.8727(5) 0.122(3) Uani 1 1 d U
N2 N 0.7852(9) 0.9139(8) 0.5481(5) 0.131(3) Uani 1 1 d U
C1 C 0.5907(5) 0.7193(5) 0.7008(3) 0.0512(12) Uani 1 1 d U
C2 C 0.6182(5) 0.6824(5) 0.6640(3) 0.0563(14) Uani 1 1 d U
C3 C 0.5752(6) 0.7132(5) 0.6126(3) 0.0581(14) Uani 1 1 d U
C4 C 0.5005(6) 0.7789(5) 0.5965(3) 0.0556(12) Uani 1 1 d U
C5 C 0.4679(5) 0.8154(5) 0.6307(3) 0.0562(14) Uani 1 1 d U
C6 C 0.5150(5) 0.7860(5) 0.6831(3) 0.0508(13) Uani 1 1 d U
C7 C 0.4800(6) 0.8282(6) 0.7199(3) 0.0632(17) Uani 1 1 d U
H7A H 0.4249 0.7945 0.7193 0.095 Uiso 1 1 calc R
H7B H 0.4582 0.8879 0.7087 0.095 Uiso 1 1 calc R
H7C H 0.5350 0.8289 0.7549 0.095 Uiso 1 1 calc R
C8 C 0.3861(6) 0.8839(6) 0.6122(3) 0.0628(17) Uani 1 1 d U
H8A H 0.3379 0.8689 0.6243 0.094 Uiso 1 1 calc R
H8B H 0.3530 0.8859 0.5746 0.094 Uiso 1 1 calc R
H8C H 0.4151 0.9410 0.6259 0.094 Uiso 1 1 calc R
C9 C 0.4535(6) 0.8098(5) 0.5409(3) 0.0644(13) Uani 1 1 d U
C10 C 0.6095(7) 0.6766(6) 0.5742(3) 0.075(2) Uani 1 1 d U
H10A H 0.5838 0.6174 0.5641 0.112 Uiso 1 1 calc R
H10B H 0.6820 0.6755 0.5905 0.112 Uiso 1 1 calc R
H10C H 0.5843 0.7137 0.5436 0.112 Uiso 1 1 calc R
C11 C 0.6904(6) 0.6049(6) 0.6779(3) 0.0700(19) Uani 1 1 d U
H11A H 0.7532 0.6246 0.6798 0.105 Uiso 1 1 calc R
H11B H 0.6615 0.5598 0.6515 0.105 Uiso 1 1 calc R
H11C H 0.7023 0.5810 0.7112 0.105 Uiso 1 1 calc R
C12 C 0.7673(6) 0.6789(5) 0.7886(3) 0.0598(14) Uani 1 1 d U
C13 C 0.8308(6) 0.7471(6) 0.7885(3) 0.0644(17) Uani 1 1 d U
C14 C 0.9377(6) 0.7400(6) 0.8175(3) 0.0719(19) Uani 1 1 d U
C15 C 0.9788(6) 0.6610(6) 0.8443(3) 0.0740(17) Uani 1 1 d U
C16 C 0.9148(6) 0.5904(6) 0.8439(4) 0.078(2) Uani 1 1 d U
C17 C 0.8116(6) 0.5997(6) 0.8165(3) 0.0686(18) Uani 1 1 d U
C18 C 0.7468(7) 0.5218(6) 0.8145(4) 0.077(2) Uani 1 1 d U
H18A H 0.7448 0.5170 0.8473 0.115 Uiso 1 1 calc R
H18B H 0.7747 0.4684 0.8083 0.115 Uiso 1 1 calc R
H18C H 0.6794 0.5303 0.7867 0.115 Uiso 1 1 calc R
C19 C 0.9608(7) 0.5048(7) 0.8746(5) 0.103(3) Uani 1 1 d U
H19A H 0.9263 0.4888 0.8945 0.155 Uiso 1 1 calc R
H19B H 1.0312 0.5140 0.8979 0.155 Uiso 1 1 calc R
H19C H 0.9535 0.4578 0.8505 0.155 Uiso 1 1 calc R
C20 C 1.0920(6) 0.6541(7) 0.8752(3) 0.0802(13) Uani 1 1 d U
C21 C 1.0059(6) 0.8150(7) 0.8180(4) 0.089(3) Uani 1 1 d U
H21A H 0.9916 0.8289 0.7826 0.133 Uiso 1 1 calc R
H21B H 1.0753 0.7972 0.8376 0.133 Uiso 1 1 calc R
H21C H 0.9940 0.8665 0.8340 0.133 Uiso 1 1 calc R
C22 C 0.7898(6) 0.8362(6) 0.7620(3) 0.075(2) Uani 1 1 d U
H22A H 0.8099 0.8458 0.7352 0.113 Uiso 1 1 calc R
H22B H 0.8163 0.8829 0.7875 0.113 Uiso 1 1 calc R
H22C H 0.7173 0.8360 0.7466 0.113 Uiso 1 1 calc R
C23 C 0.5919(5) 0.6737(5) 0.7947(3) 0.0544(12) Uani 1 1 d U
C24 C 0.5092(5) 0.6162(5) 0.7785(2) 0.0504(12) Uani 1 1 d U
C25 C 0.4672(5) 0.5954(5) 0.8112(3) 0.0543(14) Uani 1 1 d U
C26 C 0.5106(6) 0.6315(5) 0.8620(3) 0.0561(12) Uani 1 1 d U
C27 C 0.5902(6) 0.6912(5) 0.8787(3) 0.0598(15) Uani 1 1 d U
C28 C 0.6316(6) 0.7141(5) 0.8452(3) 0.0576(14) Uani 1 1 d U
C29 C 0.7122(7) 0.7853(6) 0.8621(3) 0.076(2) Uani 1 1 d U
H29A H 0.6967 0.8316 0.8802 0.114 Uiso 1 1 calc R
H29B H 0.7142 0.8096 0.8317 0.114 Uiso 1 1 calc R
H29C H 0.7768 0.7599 0.8850 0.114 Uiso 1 1 calc R
C30 C 0.6327(7) 0.7333(6) 0.9331(3) 0.074(2) Uani 1 1 d U
H30A H 0.6189 0.7959 0.9296 0.110 Uiso 1 1 calc R
H30B H 0.7045 0.7239 0.9515 0.110 Uiso 1 1 calc R
H30C H 0.6016 0.7065 0.9523 0.110 Uiso 1 1 calc R
C31 C 0.4698(6) 0.6062(6) 0.8989(3) 0.0596(13) Uani 1 1 d U
C32 C 0.3783(6) 0.5330(6) 0.7945(3) 0.0654(18) Uani 1 1 d U
H32A H 0.3998 0.4735 0.7928 0.098 Uiso 1 1 calc R
H32B H 0.3263 0.5502 0.7606 0.098 Uiso 1 1 calc R
H32C H 0.3525 0.5355 0.8194 0.098 Uiso 1 1 calc R
C33 C 0.4639(6) 0.5730(5) 0.7244(3) 0.0582(16) Uani 1 1 d U
H33A H 0.4565 0.5103 0.7278 0.087 Uiso 1 1 calc R
H33B H 0.5079 0.5827 0.7089 0.087 Uiso 1 1 calc R
H33C H 0.3989 0.5986 0.7025 0.087 Uiso 1 1 calc R
C34 C 1.3208(10) 0.8244(8) 0.8635(4) 0.108(3) Uani 1 1 d DU
C35 C 1.2717(9) 0.7910(9) 0.8065(4) 0.119(3) Uani 1 1 d DU
H35A H 1.2235 0.7453 0.8021 0.179 Uiso 1 1 calc R
H35B H 1.3229 0.7675 0.7987 0.179 Uiso 1 1 calc R
H35C H 1.2379 0.8394 0.7832 0.179 Uiso 1 1 calc R
C36 C 1.4372(10) 0.8903(9) 0.8389(5) 0.123(3) Uani 1 1 d U
H36A H 1.4832 0.9392 0.8534 0.185 Uiso 1 1 calc R
H36B H 1.3844 0.9063 0.8049 0.185 Uiso 1 1 calc R
H36C H 1.4730 0.8396 0.8358 0.185 Uiso 1 1 calc R
C37 C 1.4441(10) 0.9020(9) 0.9310(5) 0.131(4) Uani 1 1 d U
H37A H 1.3924 0.9185 0.9404 0.196 Uiso 1 1 calc R
H37B H 1.4862 0.9524 0.9348 0.196 Uiso 1 1 calc R
H37C H 1.4844 0.8551 0.9536 0.196 Uiso 1 1 calc R
C38 C 0.7325(7) 0.9547(8) 0.5606(4) 0.093(2) Uani 1 1 d U
C39 C 0.7435(8) 0.9099(8) 0.6150(4) 0.109(3) Uani 1 1 d U
H39A H 0.7015 0.9414 0.6266 0.164 Uiso 1 1 calc R
H39B H 0.8127 0.9133 0.6415 0.164 Uiso 1 1 calc R
H39C H 0.7229 0.8489 0.6088 0.164 Uiso 1 1 calc R
C40 C 0.8513(9) 0.8308(9) 0.5719(5) 0.136(4) Uani 1 1 d U
H40A H 0.8848 0.8151 0.5515 0.203 Uiso 1 1 calc R
H40B H 0.8093 0.7823 0.5717 0.203 Uiso 1 1 calc R
H40C H 0.9009 0.8432 0.6073 0.203 Uiso 1 1 calc R
C41 C 0.7804(9) 0.9607(9) 0.4980(5) 0.113(3) Uani 1 1 d U
H41A H 0.7127 0.9573 0.4698 0.169 Uiso 1 1 calc R
H41B H 0.8258 0.9315 0.4879 0.169 Uiso 1 1 calc R
H41C H 0.7997 1.0218 0.5058 0.169 Uiso 1 1 calc R
B1 B 0.6482(6) 0.6920(6) 0.7601(3) 0.0557(12) Uani 1 1 d U
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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cd1 O3 180.0(3) . 3_676
O3 Cd1 O8 93.3(2) 3_676 3_676
O3 Cd1 O8 86.7(2) . 3_676
O3 Cd1 O8 93.3(2) . .
O3 Cd1 O8 86.7(2) 3_676 .
O5 Cd1 O3 90.8(2) 2_656 3_676
O5 Cd1 O3 90.8(2) 4_575 .
O5 Cd1 O3 89.2(2) 2_656 .
O5 Cd1 O3 89.2(2) 4_575 3_676
O5 Cd1 O5 180.000(2) 4_575 2_656
O5 Cd1 O8 93.4(2) 2_656 .
O5 Cd1 O8 86.6(2) 2_656 3_676
O5 Cd1 O8 93.4(2) 4_575 3_676
O5 Cd1 O8 86.6(2) 4_575 .
O8 Cd1 O8 180.000(1) 3_676 .
O1 Cd2 C20 28.0(2) . .
O2 Cd2 O1 56.0(2) . .
O2 Cd2 O7 91.2(2) . .
O2 Cd2 O8 97.1(2) . 2_746
O2 Cd2 C20 28.2(2) . .
O4 Cd2 O1 148.8(2) 4_676 .
O4 Cd2 O2 92.8(2) 4_676 .
O4 Cd2 O6 115.5(2) 4_676 1_655
O4 Cd2 O7 92.4(3) 4_676 .
O4 Cd2 O8 92.8(2) 4_676 2_746
O4 Cd2 C20 120.9(3) 4_676 .
O6 Cd2 O1 95.4(2) 1_655 .
O6 Cd2 O2 150.4(2) 1_655 .
O6 Cd2 O7 80.0(2) 1_655 .
O6 Cd2 O8 90.1(2) 1_655 2_746
O6 Cd2 C20 122.5(3) 1_655 .
O7 Cd2 O1 88.8(2) . .
O7 Cd2 O8 170.0(2) . 2_746
O7 Cd2 C20 87.3(3) . .
O8 Cd2 O1 91.2(2) 2_746 .
O8 Cd2 C20 97.4(3) 2_746 .
C20 O1 Cd2 88.9(5) . .
C20 O2 Cd2 92.6(5) . .
C9 O3 Cd1 136.3(6) . .
C9 O4 Cd2 118.3(5) . 4_475
C31 O5 Cd1 130.7(5) . 2_646
C31 O6 Cd2 140.6(5) . 1_455
C34 O7 Cd2 120.7(7) . .
Cd2 O8 Cd1 104.8(2) 2_756 .
C38 O8 Cd1 122.5(7) . .
C38 O8 Cd2 127.1(6) . 2_756
C34 N1 C36 128.5(13) . .
C34 N1 C37 110.4(11) . .
C36 N1 C37 121.0(12) . .
C38 N2 C40 131.8(14) . .
C38 N2 C41 107.0(11) . .
C40 N2 C41 121.2(11) . .
C2 C1 C6 118.0(6) . .
C2 C1 B1 120.6(7) . .
C6 C1 B1 121.3(7) . .
C1 C2 C11 121.6(6) . .
C3 C2 C1 121.0(7) . .
C3 C2 C11 117.4(7) . .
C2 C3 C4 119.3(7) . .
C2 C3 C10 120.5(7) . .
C4 C3 C10 120.1(7) . .
C3 C4 C9 118.7(7) . .
C5 C4 C3 122.0(7) . .
C5 C4 C9 119.3(7) . .
C4 C5 C6 117.8(7) . .
C4 C5 C8 120.9(6) . .
C6 C5 C8 121.3(7) . .
C1 C6 C7 121.4(6) . .
C5 C6 C1 121.8(7) . .
C5 C6 C7 116.8(7) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O3 C9 C4 118.0(7) . .
O4 C9 O3 123.8(7) . .
O4 C9 C4 118.1(7) . .
C3 C10 H10A 109.5 . .
C3 C10 H10B 109.5 . .
C3 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C2 C11 H11A 109.5 . .
C2 C11 H11B 109.5 . .
C2 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C17 118.8(7) . .
C13 C12 B1 120.3(7) . .
C17 C12 B1 120.9(7) . .
C12 C13 C14 121.4(7) . .
C12 C13 C22 122.2(7) . .
C14 C13 C22 116.2(7) . .
C13 C14 C21 121.0(8) . .
C15 C14 C13 118.3(8) . .
C15 C14 C21 120.6(8) . .
C14 C15 C16 120.7(7) . .
C14 C15 C20 118.1(9) . .
C16 C15 C20 121.1(8) . .
C15 C16 C19 120.3(8) . .
C17 C16 C15 119.7(8) . .
C17 C16 C19 120.0(9) . .
C12 C17 C18 120.8(7) . .
C16 C17 C12 121.0(8) . .
C16 C17 C18 118.2(8) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O1 C20 Cd2 63.1(4) . .
O1 C20 O2 121.4(7) . .
O1 C20 C15 119.8(8) . .
O2 C20 Cd2 59.1(4) . .
O2 C20 C15 118.7(8) . .
C15 C20 Cd2 172.8(7) . .
C14 C21 H21A 109.5 . .
C14 C21 H21B 109.5 . .
C14 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C13 C22 H22A 109.5 . .
C13 C22 H22B 109.5 . .
C13 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C28 119.3(7) . .
C24 C23 B1 122.4(6) . .
C28 C23 B1 118.2(7) . .
C23 C24 C33 120.6(6) . .
C25 C24 C23 121.3(6) . .
C25 C24 C33 118.0(7) . .
C24 C25 C26 118.8(7) . .
C24 C25 C32 122.0(7) . .
C26 C25 C32 119.2(7) . .
C25 C26 C31 119.8(7) . .
C27 C26 C25 121.4(7) . .
C27 C26 C31 118.8(7) . .
C26 C27 C28 119.9(7) . .
C26 C27 C30 120.5(7) . .
C28 C27 C30 119.6(7) . .
C23 C28 C29 121.5(7) . .
C27 C28 C23 119.1(7) . .
C27 C28 C29 119.3(7) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O5 C31 C26 117.5(7) . .
O6 C31 O5 127.4(7) . .
O6 C31 C26 115.1(7) . .
C25 C32 H32A 109.5 . .
C25 C32 H32B 109.5 . .
C25 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C24 C33 H33A 109.5 . .
C24 C33 H33B 109.5 . .
C24 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O7 C34 C35 121.4(11) . .
N1 C34 O7 127.7(12) . .
N1 C34 C35 110.8(12) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N1 C36 H36A 109.5 . .
N1 C36 H36B 109.5 . .
N1 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N1 C37 H37A 109.5 . .
N1 C37 H37B 109.5 . .
N1 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O8 C38 C39 119.5(11) . .
N2 C38 O8 133.6(14) . .
N2 C38 C39 106.9(11) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N2 C40 H40A 109.5 . .
N2 C40 H40B 109.5 . .
N2 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N2 C41 H41A 109.5 . .
N2 C41 H41B 109.5 . .
N2 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C1 B1 C12 120.8(7) . .
C1 B1 C23 122.9(7) . .
C12 B1 C23 116.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.240(6) .
Cd1 O3 2.240(6) 3_676
Cd1 O5 2.193(5) 4_575
Cd1 O5 2.193(5) 2_656
Cd1 O8 2.356(5) .
Cd1 O8 2.356(5) 3_676
Cd2 O1 2.386(5) .
Cd2 O2 2.299(5) .
Cd2 O4 2.193(5) 4_676
Cd2 O6 2.210(6) 1_655
Cd2 O7 2.345(7) .
Cd2 O8 2.350(6) 2_746
Cd2 C20 2.675(8) .
O1 C20 1.255(11) .
O2 C20 1.267(10) .
O3 C9 1.283(10) .
O4 Cd2 2.193(5) 4_475
O4 C9 1.244(10) .
O5 Cd1 2.193(5) 2_646
O5 C31 1.261(9) .
O6 Cd2 2.210(6) 1_455
O6 C31 1.245(9) .
O7 C34 1.320(13) .
O8 Cd2 2.350(6) 2_756
O8 C38 1.180(12) .
N1 C34 1.203(15) .
N1 C36 1.430(15) .
N1 C37 1.567(16) .
N2 C38 1.178(15) .
N2 C40 1.544(15) .
N2 C41 1.575(16) .
C1 C2 1.413(10) .
C1 C6 1.418(10) .
C1 B1 1.569(10) .
C2 C3 1.393(10) .
C2 C11 1.512(11) .
C3 C4 1.400(11) .
C3 C10 1.519(11) .
C4 C5 1.396(11) .
C4 C9 1.495(10) .
C5 C6 1.408(9) .
C5 C8 1.494(11) .
C6 C7 1.518(10) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.398(11) .
C12 C17 1.419(11) .
C12 B1 1.588(11) .
C13 C14 1.421(11) .
C13 C22 1.525(11) .
C14 C15 1.396(12) .
C14 C21 1.516(13) .
C15 C16 1.426(13) .
C15 C20 1.504(11) .
C16 C17 1.375(11) .
C16 C19 1.533(12) .
C17 C18 1.504(12) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.400(10) .
C23 C28 1.426(10) .
C23 B1 1.596(11) .
C24 C25 1.385(10) .
C24 C33 1.527(9) .
C25 C26 1.404(10) .
C25 C32 1.511(11) .
C26 C27 1.386(11) .
C26 C31 1.498(11) .
C27 C28 1.406(11) .
C27 C30 1.527(10) .
C28 C29 1.514(11) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.538(9) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C39 1.641(16) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cd1 O3 C9 O4 67.1(12) . .
Cd1 O3 C9 C4 -113.8(8) . .
Cd1 O5 C31 O6 -13.1(13) 2_646 .
Cd1 O5 C31 C26 168.2(5) 2_646 .
Cd1 O8 C38 N2 106.2(15) . .
Cd1 O8 C38 C39 -72.3(11) . .
Cd2 O1 C20 O2 -10.3(11) . .
Cd2 O1 C20 C15 172.5(9) . .
Cd2 O2 C20 O1 10.7(11) . .
Cd2 O2 C20 C15 -172.1(8) . .
Cd2 O4 C9 O3 -4.0(12) 4_475 .
Cd2 O4 C9 C4 176.9(6) 4_475 .
Cd2 O6 C31 O5 6.3(15) 1_455 .
Cd2 O6 C31 C26 -175.0(6) 1_455 .
Cd2 O7 C34 N1 -109.2(14) . .
Cd2 O7 C34 C35 74.1(13) . .
Cd2 O8 C38 N2 -104.0(16) 2_756 .
Cd2 O8 C38 C39 77.4(11) 2_756 .
O1 Cd2 O2 C20 -5.8(6) . .
O1 Cd2 O7 C34 -87.6(8) . .
O1 Cd2 C20 O2 169.8(11) . .
O1 Cd2 C20 C15 -116(6) . .
O2 Cd2 O1 C20 5.8(6) . .
O2 Cd2 O7 C34 -143.5(8) . .
O2 Cd2 C20 O1 -169.8(11) . .
O2 Cd2 C20 C15 75(5) . .
O3 Cd1 O3 C9 41(100) 3_676 .
O3 Cd1 O8 Cd2 34.2(2) 3_676 2_756
O3 Cd1 O8 Cd2 -145.8(2) . 2_756
O3 Cd1 O8 C38 9.6(9) . .
O3 Cd1 O8 C38 -170.4(9) 3_676 .
O4 Cd2 O1 C20 6.1(9) 4_676 .
O4 Cd2 O2 C20 174.4(6) 4_676 .
O4 Cd2 O7 C34 123.7(8) 4_676 .
O4 Cd2 C20 O1 -176.3(5) 4_676 .
O4 Cd2 C20 O2 -6.5(7) 4_676 .
O4 Cd2 C20 C15 68(5) 4_676 .
O5 Cd1 O3 C9 51.4(7) 2_656 .
O5 Cd1 O3 C9 -128.6(7) 4_575 .
O5 Cd1 O8 Cd2 -56.5(2) 2_656 2_756
O5 Cd1 O8 Cd2 123.5(2) 4_575 2_756
O5 Cd1 O8 C38 -81.0(9) 4_575 .
O5 Cd1 O8 C38 99.0(9) 2_656 .
O6 Cd2 O1 C20 -166.2(6) 1_655 .
O6 Cd2 O2 C20 10.5(9) 1_655 .
O6 Cd2 O7 C34 8.1(8) 1_655 .
O6 Cd2 C20 O1 16.3(7) 1_655 .
O6 Cd2 C20 O2 -173.9(5) 1_655 .
O6 Cd2 C20 C15 -99(5) 1_655 .
O7 Cd2 O1 C20 -86.4(6) . .
O7 Cd2 O2 C20 82.0(6) . .
O7 Cd2 C20 O1 92.6(6) . .
O7 Cd2 C20 O2 -97.6(6) . .
O7 Cd2 C20 C15 -23(5) . .
O8 Cd1 O3 C9 -35.2(7) 3_676 .
O8 Cd1 O3 C9 144.8(7) . .
O8 Cd1 O8 Cd2 -75(4) 3_676 2_756
O8 Cd1 O8 C38 81(79) 3_676 .
O8 Cd2 O1 C20 103.5(6) 2_746 .
O8 Cd2 O2 C20 -92.4(6) 2_746 .
O8 Cd2 O7 C34 2.5(18) 2_746 .
O8 Cd2 C20 O1 -78.6(6) 2_746 .
O8 Cd2 C20 O2 91.2(6) 2_746 .
O8 Cd2 C20 C15 166(5) 2_746 .
C1 C2 C3 C4 -2.8(12) . .
C1 C2 C3 C10 176.6(7) . .
C2 C1 C6 C5 -0.1(11) . .
C2 C1 C6 C7 179.2(7) . .
C2 C1 B1 C12 40.1(11) . .
C2 C1 B1 C23 -138.5(8) . .
C2 C3 C4 C5 0.5(12) . .
C2 C3 C4 C9 -178.7(7) . .
C3 C4 C5 C6 1.9(11) . .
C3 C4 C5 C8 -178.5(7) . .
C3 C4 C9 O3 -73.2(10) . .
C3 C4 C9 O4 106.0(9) . .
C4 C5 C6 C1 -2.1(11) . .
C4 C5 C6 C7 178.6(7) . .
C5 C4 C9 O3 107.6(9) . .
C5 C4 C9 O4 -73.2(10) . .
C6 C1 C2 C3 2.6(11) . .
C6 C1 C2 C11 -173.8(7) . .
C6 C1 B1 C12 -135.4(8) . .
C6 C1 B1 C23 46.0(11) . .
C8 C5 C6 C1 178.3(7) . .
C8 C5 C6 C7 -1.1(11) . .
C9 C4 C5 C6 -178.9(7) . .
C9 C4 C5 C8 0.7(11) . .
C10 C3 C4 C5 -178.9(7) . .
C10 C3 C4 C9 1.9(11) . .
C11 C2 C3 C4 173.8(7) . .
C11 C2 C3 C10 -6.8(11) . .
C12 C13 C14 C15 3.1(14) . .
C12 C13 C14 C21 -178.8(9) . .
C13 C12 C17 C16 1.3(13) . .
C13 C12 C17 C18 -175.4(8) . .
C13 C12 B1 C1 55.1(11) . .
C13 C12 B1 C23 -126.2(8) . .
C13 C14 C15 C16 -1.9(14) . .
C13 C14 C15 C20 -179.6(8) . .
C14 C15 C16 C17 0.5(15) . .
C14 C15 C16 C19 -178.6(10) . .
C14 C15 C20 Cd2 21(6) . .
C14 C15 C20 O1 -90.6(13) . .
C14 C15 C20 O2 92.1(12) . .
C15 C16 C17 C12 -0.2(15) . .
C15 C16 C17 C18 176.6(9) . .
C16 C15 C20 Cd2 -156(5) . .
C16 C15 C20 O1 91.6(13) . .
C16 C15 C20 O2 -85.6(13) . .
C17 C12 C13 C14 -2.8(13) . .
C17 C12 C13 C22 -176.7(8) . .
C17 C12 B1 C1 -127.6(9) . .
C17 C12 B1 C23 51.1(11) . .
C19 C16 C17 C12 178.9(9) . .
C19 C16 C17 C18 -4.3(15) . .
C20 Cd2 O7 C34 -115.5(8) . .
C20 C15 C16 C17 178.1(9) . .
C20 C15 C16 C19 -1.0(15) . .
C21 C14 C15 C16 -180.0(9) . .
C21 C14 C15 C20 2.3(14) . .
C22 C13 C14 C15 177.4(9) . .
C22 C13 C14 C21 -4.5(13) . .
C23 C24 C25 C26 -1.5(11) . .
C23 C24 C25 C32 -179.5(7) . .
C24 C23 C28 C27 3.5(11) . .
C24 C23 C28 C29 -172.3(7) . .
C24 C23 B1 C1 51.1(11) . .
C24 C23 B1 C12 -127.6(8) . .
C24 C25 C26 C27 4.0(11) . .
C24 C25 C26 C31 -176.8(7) . .
C25 C26 C27 C28 -2.6(12) . .
C25 C26 C27 C30 176.8(7) . .
C25 C26 C31 O5 96.0(9) . .
C25 C26 C31 O6 -82.9(10) . .
C26 C27 C28 C23 -1.2(12) . .
C26 C27 C28 C29 174.7(7) . .
C27 C26 C31 O5 -84.8(10) . .
C27 C26 C31 O6 96.3(9) . .
C28 C23 C24 C25 -2.2(11) . .
C28 C23 C24 C33 179.1(7) . .
C28 C23 B1 C1 -132.5(8) . .
C28 C23 B1 C12 48.8(10) . .
C30 C27 C28 C23 179.4(7) . .
C30 C27 C28 C29 -4.7(12) . .
C31 C26 C27 C28 178.2(7) . .
C31 C26 C27 C30 -2.4(11) . .
C32 C25 C26 C27 -178.0(7) . .
C32 C25 C26 C31 1.2(11) . .
C33 C24 C25 C26 177.2(7) . .
C33 C24 C25 C32 -0.8(11) . .
C36 N1 C34 O7 -178.9(11) . .
C36 N1 C34 C35 -2(2) . .
C37 N1 C34 O7 4(2) . .
C37 N1 C34 C35 -179.3(10) . .
C40 N2 C38 O8 -175.5(12) . .
C40 N2 C38 C39 3.2(19) . .
C41 N2 C38 O8 5(2) . .
C41 N2 C38 C39 -176.2(8) . .
B1 C1 C2 C3 -173.0(7) . .
B1 C1 C2 C11 10.6(11) . .
B1 C1 C6 C5 175.5(7) . .
B1 C1 C6 C7 -5.2(11) . .
B1 C12 C13 C14 174.6(8) . .
B1 C12 C13 C22 0.6(13) . .
B1 C12 C17 C16 -176.0(8) . .
B1 C12 C17 C18 7.3(13) . .
B1 C23 C24 C25 174.3(7) . .
B1 C23 C24 C33 -4.5(11) . .
B1 C23 C28 C27 -173.1(7) . .
B1 C23 C28 C29 11.2(11) . .
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 -0.008 -0.015 -0.008 2391 452 ' '
