#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:07:03 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049420.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_7049420
loop_
_publ_author_name
'Sun, Yingying'
'Chen, Xiaojie'
'Wang, Fengyuan'
'Ma, Ruidan'
'Guo, Xianmin'
'Sun, Shaowen'
'Guo, Huadong'
'Alexandrov, Eugeny V.'
_publ_section_title
;
 Variation of topologies and entanglements in metal-organic frameworks
 with mixed tris[4-(1H-imidazol-1-yl)phenyl]phosphine oxide and
 dicarboxylate ligands.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5450
_journal_page_last               5458
_journal_paper_doi               10.1039/c9dt00249a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C88 H78 Cd2 F12 N12 O20 P2'
_chemical_formula_sum            'C88 H78 Cd2 F12 N12 O20 P2'
_chemical_formula_weight         2138.36
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-01-02 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.7280(10)
_cell_angle_beta                 106.9440(10)
_cell_angle_gamma                97.7670(10)
_cell_formula_units_Z            2
_cell_length_a                   16.2201(8)
_cell_length_b                   16.5015(8)
_cell_length_c                   19.5574(10)
_cell_measurement_reflns_used    23855
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      1.11
_cell_volume                     4877.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36320
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.869
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         23855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0806P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                14236
_reflns_number_total             23855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00249a2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049416--7049421.cif.
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7049420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 1.2046(5) -0.5117(3) 0.0072(3) 0.0631(15) Uani 1 1 d .
C2 C 1.1911(3) -0.4822(3) -0.0643(2) 0.0481(11) Uani 1 1 d .
C3 C 1.2599(3) -0.4428(3) -0.0812(2) 0.0534(12) Uani 1 1 d .
H3 H 1.3156 -0.4314 -0.0472 0.064 Uiso 1 1 calc R
C4 C 1.2480(3) -0.4191(3) -0.1495(2) 0.0470(11) Uani 1 1 d .
H4 H 1.2958 -0.3924 -0.1602 0.056 Uiso 1 1 calc R
C5 C 1.1657(3) -0.4355(2) -0.2005(2) 0.0351(9) Uani 1 1 d .
C6 C 1.0958(3) -0.4732(2) -0.1816(2) 0.0395(9) Uani 1 1 d .
H6 H 1.0397 -0.4826 -0.2147 0.047 Uiso 1 1 calc R
C7 C 1.1074(3) -0.4974(3) -0.1142(2) 0.0460(10) Uani 1 1 d .
H7 H 1.0597 -0.5234 -0.1030 0.055 Uiso 1 1 calc R
C8 C 1.1469(3) -0.4119(2) -0.2768(2) 0.0368(9) Uani 1 1 d .
C9 C 1.0738(3) -0.4792(2) -0.33294(19) 0.0337(8) Uani 1 1 d .
C10 C 1.0817(3) -0.5622(2) -0.3328(2) 0.0367(9) Uani 1 1 d .
H10 H 1.1322 -0.5750 -0.3025 0.044 Uiso 1 1 calc R
C11 C 1.0157(2) -0.6256(2) -0.3771(2) 0.0364(9) Uani 1 1 d .
H11 H 1.0219 -0.6807 -0.3763 0.044 Uiso 1 1 calc R
C12 C 0.9400(3) -0.6074(3) -0.4227(2) 0.0367(9) Uani 1 1 d .
C13 C 0.9341(3) -0.5254(3) -0.4249(2) 0.0459(11) Uani 1 1 d .
H13 H 0.8846 -0.5125 -0.4566 0.055 Uiso 1 1 calc R
C14 C 0.9994(3) -0.4627(3) -0.3815(2) 0.0480(11) Uani 1 1 d .
H14 H 0.9940 -0.4078 -0.3845 0.058 Uiso 1 1 calc R
C15 C 0.8622(3) -0.6754(3) -0.4627(2) 0.0382(9) Uani 1 1 d .
C16 C 1.2273(3) -0.4061(3) -0.3033(2) 0.0473(11) Uani 1 1 d .
C17 C 1.1195(3) -0.3258(3) -0.2693(2) 0.0471(11) Uani 1 1 d .
C18 C 1.4251(3) -0.5172(3) 0.2596(2) 0.0407(10) Uani 1 1 d .
C19 C 1.5049(3) -0.4719(2) 0.3206(2) 0.0378(9) Uani 1 1 d .
C20 C 1.5621(3) -0.4097(3) 0.3073(2) 0.0405(10) Uani 1 1 d .
H20 H 1.5528 -0.3993 0.2603 0.049 Uiso 1 1 calc R
C21 C 1.6325(3) -0.3634(2) 0.3635(2) 0.0376(9) Uani 1 1 d .
H21 H 1.6702 -0.3220 0.3538 0.045 Uiso 1 1 calc R
C22 C 1.6481(3) -0.3773(2) 0.4341(2) 0.0381(9) Uani 1 1 d .
C23 C 1.5931(3) -0.4412(3) 0.4464(2) 0.0448(11) Uani 1 1 d .
H23 H 1.6039 -0.4533 0.4929 0.054 Uiso 1 1 calc R
C24 C 1.5213(3) -0.4881(3) 0.3897(2) 0.0438(10) Uani 1 1 d .
H24 H 1.4845 -0.5305 0.3989 0.053 Uiso 1 1 calc R
C25 C 1.7260(3) -0.3192(2) 0.4948(2) 0.0403(10) Uani 1 1 d .
C26 C 1.7186(3) -0.2279(2) 0.4917(2) 0.0355(9) Uani 1 1 d .
C27 C 1.7919(3) -0.1634(3) 0.5138(2) 0.0448(10) Uani 1 1 d .
H27 H 1.8478 -0.1758 0.5300 0.054 Uiso 1 1 calc R
C28 C 1.7822(3) -0.0823(3) 0.5120(2) 0.0422(10) Uani 1 1 d .
H28 H 1.8317 -0.0406 0.5276 0.051 Uiso 1 1 calc R
C29 C 1.7003(2) -0.0615(2) 0.4875(2) 0.0347(8) Uani 1 1 d .
C30 C 1.6279(3) -0.1247(2) 0.4654(2) 0.0363(9) Uani 1 1 d .
H30 H 1.5723 -0.1117 0.4483 0.044 Uiso 1 1 calc R
C31 C 1.6356(3) -0.2064(2) 0.4679(2) 0.0368(9) Uani 1 1 d .
H31 H 1.5856 -0.2474 0.4536 0.044 Uiso 1 1 calc R
C32 C 1.6910(3) 0.0276(3) 0.4856(2) 0.0402(9) Uani 1 1 d .
C33 C 1.7285(3) -0.3313(3) 0.5704(2) 0.0523(12) Uani 1 1 d .
C34 C 1.8112(3) -0.3392(3) 0.4809(3) 0.0540(13) Uani 1 1 d .
C35 C 1.1995(3) -0.3943(2) 0.1789(2) 0.0400(9) Uani 1 1 d .
H35 H 1.2115 -0.3782 0.1385 0.048 Uiso 1 1 calc R
C36 C 1.1879(4) -0.4630(3) 0.2606(3) 0.0701(16) Uani 1 1 d .
H36 H 1.1916 -0.5047 0.2883 0.084 Uiso 1 1 calc R
C37 C 1.1523(4) -0.3971(3) 0.2724(3) 0.0686(16) Uani 1 1 d .
H37 H 1.1269 -0.3847 0.3086 0.082 Uiso 1 1 calc R
C38 C 1.1364(2) -0.2713(2) 0.2119(2) 0.0336(8) Uani 1 1 d .
C39 C 1.1299(3) -0.2445(2) 0.1463(2) 0.0407(10) Uani 1 1 d .
H39 H 1.1358 -0.2799 0.1075 0.049 Uiso 1 1 calc R
C40 C 1.1146(3) -0.1654(2) 0.1392(2) 0.0399(9) Uani 1 1 d .
H40 H 1.1121 -0.1468 0.0959 0.048 Uiso 1 1 calc R
C41 C 1.1031(2) -0.1130(2) 0.1967(2) 0.0308(8) Uani 1 1 d .
C42 C 1.1055(2) -0.1431(2) 0.2609(2) 0.0329(8) Uani 1 1 d .
H42 H 1.0947 -0.1098 0.2985 0.039 Uiso 1 1 calc R
C43 C 1.1234(2) -0.2208(2) 0.2690(2) 0.0342(8) Uani 1 1 d .
H43 H 1.1267 -0.2394 0.3124 0.041 Uiso 1 1 calc R
C44 C 1.1983(2) 0.0561(2) 0.23517(19) 0.0288(8) Uani 1 1 d .
C45 C 1.2362(2) 0.1092(2) 0.1978(2) 0.0351(9) Uani 1 1 d .
H45 H 1.2057 0.1118 0.1501 0.042 Uiso 1 1 calc R
C46 C 1.3180(2) 0.1576(2) 0.2311(2) 0.0359(9) Uani 1 1 d .
H46 H 1.3430 0.1924 0.2059 0.043 Uiso 1 1 calc R
C47 C 1.3630(2) 0.1541(2) 0.30240(19) 0.0285(8) Uani 1 1 d .
C48 C 1.3265(2) 0.1028(2) 0.34068(19) 0.0304(8) Uani 1 1 d .
H48 H 1.3568 0.1017 0.3888 0.036 Uiso 1 1 calc R
C49 C 1.2443(2) 0.0528(2) 0.30663(19) 0.0291(8) Uani 1 1 d .
H49 H 1.2201 0.0173 0.3317 0.035 Uiso 1 1 calc R
C50 C 1.4815(3) 0.2810(2) 0.3301(2) 0.0400(9) Uani 1 1 d .
H50 H 1.4512 0.3156 0.3025 0.048 Uiso 1 1 calc R
C51 C 1.5155(2) 0.1757(2) 0.3826(2) 0.0328(8) Uani 1 1 d .
H51 H 1.5108 0.1242 0.3969 0.039 Uiso 1 1 calc R
N4 N 1.58765(19) 0.23163(19) 0.40395(17) 0.0339(7) Uani 1 1 d .
C53 C 1.0156(2) 0.0207(2) 0.2303(2) 0.0299(8) Uani 1 1 d .
C54 C 0.9289(3) -0.0170(3) 0.1960(2) 0.0455(10) Uani 1 1 d .
H54 H 0.9151 -0.0594 0.1558 0.055 Uiso 1 1 calc R
C55 C 0.8626(3) 0.0070(3) 0.2204(2) 0.0474(11) Uani 1 1 d .
H55 H 0.8047 -0.0196 0.1980 0.057 Uiso 1 1 calc R
C56 C 0.8846(3) 0.0722(2) 0.2797(2) 0.0366(9) Uani 1 1 d .
C57 C 0.9705(3) 0.1088(2) 0.3165(2) 0.0371(9) Uani 1 1 d .
H57 H 0.9842 0.1503 0.3574 0.045 Uiso 1 1 calc R
C58 C 1.0362(2) 0.0830(2) 0.2918(2) 0.0348(9) Uani 1 1 d .
H58 H 1.0945 0.1072 0.3163 0.042 Uiso 1 1 calc R
C59 C 0.7346(3) 0.1053(3) 0.2592(2) 0.0471(11) Uani 1 1 d .
H59 H 0.7122 0.0884 0.2090 0.057 Uiso 1 1 calc R
C60 C 0.6936(3) 0.1388(3) 0.3031(2) 0.0478(11) Uani 1 1 d .
H60 H 0.6372 0.1504 0.2877 0.057 Uiso 1 1 calc R
C61 C 0.8198(3) 0.1299(2) 0.3717(2) 0.0379(9) Uani 1 1 d .
H61 H 0.8681 0.1327 0.4123 0.045 Uiso 1 1 calc R
C62 C 0.6676(3) 0.1886(3) 0.6238(2) 0.0408(9) Uani 1 1 d .
H62 H 0.6904 0.1398 0.6251 0.049 Uiso 1 1 calc R
C63 C 0.6259(4) 0.2977(4) 0.5907(3) 0.0731(17) Uani 1 1 d .
H63 H 0.6147 0.3400 0.5642 0.088 Uiso 1 1 calc R
C64 C 0.6069(4) 0.2917(3) 0.6535(3) 0.0713(17) Uani 1 1 d .
H64 H 0.5804 0.3279 0.6771 0.086 Uiso 1 1 calc R
C65 C 0.6354(2) 0.1918(2) 0.7400(2) 0.0365(9) Uani 1 1 d .
C66 C 0.6521(3) 0.1131(3) 0.7475(2) 0.0471(11) Uani 1 1 d .
H66 H 0.6596 0.0785 0.7090 0.057 Uiso 1 1 calc R
C67 C 0.6574(3) 0.0858(3) 0.8112(2) 0.0457(10) Uani 1 1 d .
H67 H 0.6702 0.0331 0.8160 0.055 Uiso 1 1 calc R
C68 C 0.6443(3) 0.1348(3) 0.8688(2) 0.0416(10) Uani 1 1 d .
C69 C 0.6242(3) 0.2120(3) 0.8595(2) 0.0498(11) Uani 1 1 d .
H69 H 0.6134 0.2452 0.8971 0.060 Uiso 1 1 calc R
C70 C 0.6197(3) 0.2409(3) 0.7960(2) 0.0480(11) Uani 1 1 d .
H70 H 0.6061 0.2932 0.7908 0.058 Uiso 1 1 calc R
C71 C 0.7692(3) 0.1496(3) 1.0091(2) 0.0392(9) Uani 1 1 d .
C72 C 0.7957(3) 0.2355(3) 1.0192(2) 0.0423(10) Uani 1 1 d .
H72 H 0.7552 0.2678 0.9996 0.051 Uiso 1 1 calc R
C73 C 0.8814(3) 0.2737(2) 1.0579(2) 0.0404(10) Uani 1 1 d .
H73 H 0.8987 0.3310 1.0642 0.048 Uiso 1 1 calc R
C74 C 0.9408(2) 0.2245(2) 1.0872(2) 0.0361(9) Uani 1 1 d .
C75 C 0.9156(3) 0.1377(3) 1.0764(3) 0.0457(11) Uani 1 1 d .
H75 H 0.9563 0.1053 1.0951 0.055 Uiso 1 1 calc R
C76 C 0.8311(3) 0.1015(3) 1.0384(3) 0.0492(11) Uani 1 1 d .
H76 H 0.8141 0.0442 1.0319 0.059 Uiso 1 1 calc R
C77 C 1.0828(3) 0.2442(3) 1.1882(2) 0.0502(11) Uani 1 1 d .
H77 H 1.0682 0.2032 1.2131 0.060 Uiso 1 1 calc R
C78 C 1.0764(3) 0.3260(2) 1.1087(2) 0.0378(9) Uani 1 1 d .
H78 H 1.0553 0.3509 1.0688 0.045 Uiso 1 1 calc R
C79 C 1.1596(3) 0.2952(3) 1.2057(2) 0.0412(10) Uani 1 1 d .
H79 H 1.2079 0.2958 1.2457 0.049 Uiso 1 1 calc R
C80 C 0.5841(3) 0.1401(3) 0.9921(3) 0.0559(13) Uani 1 1 d .
C81 C 0.6041(3) 0.1867(3) 1.0573(3) 0.0661(15) Uani 1 1 d .
H81 H 0.6621 0.1995 1.0874 0.079 Uiso 1 1 calc R
C82 C 0.5384(4) 0.2173(4) 1.0818(3) 0.0702(15) Uani 1 1 d .
H82 H 0.5528 0.2513 1.1271 0.084 Uiso 1 1 calc R
C83 C 0.4540(3) 0.1959(3) 1.0379(3) 0.0577(13) Uani 1 1 d .
C84 C 0.4309(4) 0.1418(5) 0.9718(4) 0.105(3) Uani 1 1 d .
H84 H 0.3725 0.1228 0.9439 0.126 Uiso 1 1 calc R
C85 C 0.4978(4) 0.1177(6) 0.9497(4) 0.119(3) Uani 1 1 d .
H85 H 0.4844 0.0847 0.9041 0.143 Uiso 1 1 calc R
C86 C 0.2998(3) 0.1834(3) 1.0425(3) 0.0528(12) Uani 1 1 d .
H86 H 0.2774 0.1286 1.0190 0.063 Uiso 1 1 calc R
N12 N 0.3112(3) 0.3149(2) 1.0981(2) 0.0606(11) Uani 1 1 d .
C88 C 0.3888(3) 0.3039(3) 1.0935(3) 0.0604(13) Uani 1 1 d .
H88 H 0.4391 0.3448 1.1106 0.072 Uiso 1 1 calc R
N1 N 1.2184(2) -0.4619(2) 0.20303(19) 0.0432(8) Uani 1 1 d .
N2 N 1.1601(2) -0.35036(19) 0.22053(17) 0.0373(7) Uani 1 1 d .
N3 N 1.44871(19) 0.20213(18) 0.33697(16) 0.0298(7) Uani 1 1 d .
C52 C 1.5665(2) 0.2978(2) 0.3714(2) 0.0384(9) Uani 1 1 d .
H52 H 1.6051 0.3472 0.3770 0.046 Uiso 1 1 calc R
N5 N 0.8164(2) 0.1006(2) 0.30300(18) 0.0390(8) Uani 1 1 d .
N6 N 0.7468(2) 0.1538(2) 0.37428(18) 0.0395(8) Uani 1 1 d .
N7 N 0.6638(2) 0.2323(2) 0.57245(18) 0.0410(8) Uani 1 1 d .
N8 N 0.6347(2) 0.2220(2) 0.67492(18) 0.0381(8) Uani 1 1 d .
N9 N 1.0290(2) 0.26362(19) 1.12649(17) 0.0358(7) Uani 1 1 d .
N10 N 1.1569(2) 0.3475(2) 1.15516(18) 0.0386(8) Uani 1 1 d .
N11 N 0.3855(2) 0.2253(2) 1.0604(2) 0.0550(10) Uani 1 1 d .
C87 C 0.2554(3) 0.2390(3) 1.0665(3) 0.0481(11) Uani 1 1 d .
H87 H 0.1963 0.2278 1.0625 0.058 Uiso 1 1 calc R
O1 O 1.1461(3) -0.5479(3) 0.0218(2) 0.0929(14) Uani 1 1 d .
O2 O 1.2813(3) -0.4964(3) 0.0503(2) 0.1118(17) Uani 1 1 d .
O3 O 0.79128(18) -0.65709(18) -0.49450(15) 0.0455(7) Uani 1 1 d .
O4 O 0.87104(19) -0.74928(19) -0.45999(18) 0.0575(9) Uani 1 1 d .
O5 O 1.37037(19) -0.56945(18) 0.27166(17) 0.0509(8) Uani 1 1 d .
O6 O 1.4138(2) -0.4965(2) 0.19776(16) 0.0564(8) Uani 1 1 d .
O7 O 1.62026(19) 0.04386(18) 0.44872(18) 0.0512(8) Uani 1 1 d .
O8 O 1.7559(2) 0.08352(18) 0.52175(18) 0.0543(8) Uani 1 1 d .
O9 O 1.06535(16) -0.00036(17) 0.10816(13) 0.0371(6) Uani 1 1 d .
O10 O 0.6512(2) 0.00481(18) 0.94362(18) 0.0533(8) Uani 1 1 d .
F1 F 1.29037(18) -0.33940(17) -0.26685(15) 0.0633(8) Uani 1 1 d .
F2 F 1.26548(16) -0.47216(16) -0.29495(14) 0.0535(6) Uani 1 1 d .
F3 F 1.20686(18) -0.40073(17) -0.37290(14) 0.0616(7) Uani 1 1 d .
F4 F 1.17880(18) -0.27114(14) -0.21432(14) 0.0569(7) Uani 1 1 d .
F5 F 1.11251(19) -0.29275(15) -0.32968(14) 0.0578(7) Uani 1 1 d .
F6 F 1.04349(17) -0.32993(15) -0.25653(14) 0.0530(6) Uani 1 1 d .
F7 F 1.6517(2) -0.32446(16) 0.58242(13) 0.0578(7) Uani 1 1 d .
F8 F 1.7892(2) -0.27467(17) 0.62323(13) 0.0658(8) Uani 1 1 d .
F9 F 1.7457(2) -0.40582(16) 0.58463(14) 0.0677(8) Uani 1 1 d .
F10 F 1.88274(18) -0.31020(18) 0.53860(15) 0.0674(8) Uani 1 1 d .
F11 F 1.80690(19) -0.42160(17) 0.46593(15) 0.0673(8) Uani 1 1 d .
F12 F 1.82512(17) -0.30890(17) 0.42497(15) 0.0582(7) Uani 1 1 d .
P1 P 1.09340(6) -0.00849(6) 0.18626(5) 0.0301(2) Uani 1 1 d .
P2 P 0.66107(7) 0.09742(8) 0.95360(7) 0.0443(3) Uani 1 1 d .
Cd1 Cd 1.271242(19) -0.564581(18) 0.143552(16) 0.03799(9) Uani 1 1 d .
Cd2 Cd 0.717005(17) 0.203141(18) 0.477248(15) 0.03353(8) Uani 1 1 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O1 C1 O2 121.4(5) . .
O1 C1 C2 121.8(6) . .
O2 C1 C2 116.7(6) . .
C3 C2 C7 119.7(4) . .
C3 C2 C1 121.0(5) . .
C7 C2 C1 119.2(5) . .
C2 C3 C4 121.1(4) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 120.1(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 118.1(4) . .
C4 C5 C8 123.5(4) . .
C6 C5 C8 118.3(4) . .
C5 C6 C7 121.9(4) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C2 C7 C6 119.0(4) . .
C2 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C16 C8 C5 112.7(3) . .
C16 C8 C17 109.4(3) . .
C5 C8 C17 105.8(3) . .
C16 C8 C9 107.0(3) . .
C5 C8 C9 109.7(3) . .
C17 C8 C9 112.3(3) . .
C14 C9 C10 117.7(4) . .
C14 C9 C8 124.5(4) . .
C10 C9 C8 117.8(3) . .
C11 C10 C9 120.9(4) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 120.2(4) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C13 C12 C11 118.7(4) . .
C13 C12 C15 120.4(4) . .
C11 C12 C15 120.6(4) . .
C14 C13 C12 121.2(4) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C9 121.2(4) . .
C13 C14 H14 119.4 . .
C9 C14 H14 119.4 . .
O3 C15 O4 122.1(4) . .
O3 C15 C12 119.7(4) . .
O4 C15 C12 118.2(4) . .
O3 C15 Cd2 60.1(2) . 1_544
O4 C15 Cd2 62.0(2) . 1_544
C12 C15 Cd2 174.3(3) . 1_544
F3 C16 F2 107.2(4) . .
F3 C16 F1 106.6(3) . .
F2 C16 F1 105.8(4) . .
F3 C16 C8 112.0(4) . .
F2 C16 C8 111.7(3) . .
F1 C16 C8 113.1(4) . .
F6 C17 F4 107.1(4) . .
F6 C17 F5 107.9(4) . .
F4 C17 F5 106.5(3) . .
F6 C17 C8 111.7(3) . .
F4 C17 C8 111.4(4) . .
F5 C17 C8 111.9(4) . .
O5 C18 O6 122.3(4) . .
O5 C18 C19 120.1(4) . .
O6 C18 C19 117.5(4) . .
C24 C19 C20 119.0(4) . .
C24 C19 C18 121.7(4) . .
C20 C19 C18 119.3(4) . .
C21 C20 C19 120.3(4) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 121.3(4) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C23 C22 C21 118.1(4) . .
C23 C22 C25 124.0(4) . .
C21 C22 C25 118.0(4) . .
C22 C23 C24 120.9(4) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C19 C24 C23 120.4(4) . .
C19 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C33 C25 C26 106.5(3) . .
C33 C25 C34 109.3(4) . .
C26 C25 C34 111.3(4) . .
C33 C25 C22 113.3(4) . .
C26 C25 C22 109.8(3) . .
C34 C25 C22 106.7(3) . .
C31 C26 C27 117.5(4) . .
C31 C26 C25 119.6(4) . .
C27 C26 C25 122.9(3) . .
C28 C27 C26 120.9(4) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C27 C28 C29 121.3(4) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C30 C29 C28 118.1(4) . .
C30 C29 C32 121.3(3) . .
C28 C29 C32 120.6(4) . .
C31 C30 C29 121.8(4) . .
C31 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C30 C31 C26 120.3(4) . .
C30 C31 H31 119.8 . .
C26 C31 H31 119.8 . .
O7 C32 O8 122.4(4) . .
O7 C32 C29 119.7(4) . .
O8 C32 C29 118.0(4) . .
F9 C33 F8 105.6(3) . .
F9 C33 F7 106.5(4) . .
F8 C33 F7 105.1(4) . .
F9 C33 C25 113.6(4) . .
F8 C33 C25 113.5(4) . .
F7 C33 C25 111.8(4) . .
F12 C34 F10 107.6(4) . .
F12 C34 F11 106.8(4) . .
F10 C34 F11 106.1(3) . .
F12 C34 C25 112.5(3) . .
F10 C34 C25 112.8(4) . .
F11 C34 C25 110.6(4) . .
N1 C35 N2 111.5(4) . .
N1 C35 H35 124.3 . .
N2 C35 H35 124.3 . .
C37 C36 N1 111.5(4) . .
C37 C36 H36 124.3 . .
N1 C36 H36 124.3 . .
C36 C37 N2 106.5(4) . .
C36 C37 H37 126.8 . .
N2 C37 H37 126.8 . .
C43 C38 C39 120.7(3) . .
C43 C38 N2 120.3(3) . .
C39 C38 N2 118.9(3) . .
C40 C39 C38 119.7(4) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
C39 C40 C41 120.3(4) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 . .
C40 C41 C42 118.8(3) . .
C40 C41 P1 117.6(3) . .
C42 C41 P1 123.5(3) . .
C43 C42 C41 121.1(3) . .
C43 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
C42 C43 C38 119.3(4) . .
C42 C43 H43 120.4 . .
C38 C43 H43 120.4 . .
C49 C44 C45 119.3(3) . .
C49 C44 P1 122.9(3) . .
C45 C44 P1 117.7(3) . .
C46 C45 C44 120.7(3) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C45 C46 C47 119.5(4) . .
C45 C46 H46 120.2 . .
C47 C46 H46 120.2 . .
C46 C47 C48 120.9(3) . .
C46 C47 N3 120.2(3) . .
C48 C47 N3 118.9(3) . .
C47 C48 C49 119.6(3) . .
C47 C48 H48 120.2 . .
C49 C48 H48 120.2 . .
C44 C49 C48 120.1(3) . .
C44 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C52 C50 N3 106.2(3) . .
C52 C50 H50 126.9 . .
N3 C50 H50 126.9 . .
N4 C51 N3 111.5(3) . .
N4 C51 H51 124.2 . .
N3 C51 H51 124.2 . .
C51 N4 C52 105.7(3) . .
C51 N4 Cd2 120.4(2) . 1_655
C52 N4 Cd2 133.7(2) . 1_655
C54 C53 C58 119.1(3) . .
C54 C53 P1 116.3(3) . .
C58 C53 P1 124.4(3) . .
C55 C54 C53 121.3(4) . .
C55 C54 H54 119.4 . .
C53 C54 H54 119.4 . .
C54 C55 C56 118.4(4) . .
C54 C55 H55 120.8 . .
C56 C55 H55 120.8 . .
C57 C56 C55 121.7(4) . .
C57 C56 N5 119.4(4) . .
C55 C56 N5 119.0(4) . .
C56 C57 C58 119.0(4) . .
C56 C57 H57 120.5 . .
C58 C57 H57 120.5 . .
C57 C58 C53 120.5(4) . .
C57 C58 H58 119.8 . .
C53 C58 H58 119.8 . .
C60 C59 N5 106.4(4) . .
C60 C59 H59 126.8 . .
N5 C59 H59 126.8 . .
C59 C60 N6 110.2(4) . .
C59 C60 H60 124.9 . .
N6 C60 H60 124.9 . .
N6 C61 N5 111.8(4) . .
N6 C61 H61 124.1 . .
N5 C61 H61 124.1 . .
N7 C62 N8 112.5(4) . .
N7 C62 H62 123.7 . .
N8 C62 H62 123.7 . .
C64 C63 N7 110.0(4) . .
C64 C63 H63 125.0 . .
N7 C63 H63 125.0 . .
C63 C64 N8 106.2(4) . .
C63 C64 H64 126.9 . .
N8 C64 H64 126.9 . .
C70 C65 C66 119.5(4) . .
C70 C65 N8 120.3(4) . .
C66 C65 N8 120.2(4) . .
C67 C66 C65 120.2(4) . .
C67 C66 H66 119.9 . .
C65 C66 H66 119.9 . .
C66 C67 C68 121.3(4) . .
C66 C67 H67 119.4 . .
C68 C67 H67 119.4 . .
C69 C68 C67 117.9(4) . .
C69 C68 P2 123.5(3) . .
C67 C68 P2 118.5(3) . .
C70 C69 C68 121.5(4) . .
C70 C69 H69 119.2 . .
C68 C69 H69 119.2 . .
C69 C70 C65 119.5(4) . .
C69 C70 H70 120.3 . .
C65 C70 H70 120.3 . .
C72 C71 C76 118.9(4) . .
C72 C71 P2 122.2(3) . .
C76 C71 P2 118.7(3) . .
C73 C72 C71 121.2(4) . .
C73 C72 H72 119.4 . .
C71 C72 H72 119.4 . .
C72 C73 C74 118.6(4) . .
C72 C73 H73 120.7 . .
C74 C73 H73 120.7 . .
C73 C74 C75 120.9(4) . .
C73 C74 N9 118.6(4) . .
C75 C74 N9 120.4(3) . .
C76 C75 C74 119.5(4) . .
C76 C75 H75 120.2 . .
C74 C75 H75 120.2 . .
C75 C76 C71 120.9(4) . .
C75 C76 H76 119.5 . .
C71 C76 H76 119.5 . .
C79 C77 N9 107.1(4) . .
C79 C77 H77 126.4 . .
N9 C77 H77 126.4 . .
N10 C78 N9 111.6(4) . .
N10 C78 H78 124.2 . .
N9 C78 H78 124.2 . .
C77 C79 N10 109.9(4) . .
C77 C79 H79 125.1 . .
N10 C79 H79 125.1 . .
C81 C80 C85 119.3(5) . .
C81 C80 P2 125.5(4) . .
C85 C80 P2 115.2(4) . .
C80 C81 C82 120.7(5) . .
C80 C81 H81 119.6 . .
C82 C81 H81 119.6 . .
C83 C82 C81 118.7(5) . .
C83 C82 H82 120.7 . .
C81 C82 H82 120.7 . .
C82 C83 C84 121.4(5) . .
C82 C83 N11 120.6(5) . .
C84 C83 N11 117.9(5) . .
C85 C84 C83 116.9(6) . .
C85 C84 H84 121.5 . .
C83 C84 H84 121.5 . .
C84 C85 C80 122.8(6) . .
C84 C85 H85 118.6 . .
C80 C85 H85 118.6 . .
C87 C86 N11 105.8(4) . .
C87 C86 H86 127.1 . .
N11 C86 H86 127.1 . .
C88 N12 C87 105.5(4) . .
C88 N12 Cd1 128.5(3) . 1_466
C87 N12 Cd1 125.9(3) . 1_466
N12 C88 N11 111.2(4) . .
N12 C88 H88 124.4 . .
N11 C88 H88 124.4 . .
C35 N1 C36 105.2(3) . .
C35 N1 Cd1 124.5(3) . .
C36 N1 Cd1 129.6(3) . .
C35 N2 C37 105.4(3) . .
C35 N2 C38 125.7(3) . .
C37 N2 C38 128.9(4) . .
C51 N3 C50 106.5(3) . .
C51 N3 C47 124.8(3) . .
C50 N3 C47 128.7(3) . .
C50 C52 N4 110.0(3) . .
C50 C52 H52 125.0 . .
N4 C52 H52 125.0 . .
C61 N5 C59 106.5(3) . .
C61 N5 C56 127.1(3) . .
C59 N5 C56 126.3(4) . .
C61 N6 C60 105.1(3) . .
C61 N6 Cd2 125.7(3) . .
C60 N6 Cd2 129.2(3) . .
C62 N7 C63 105.0(4) . .
C62 N7 Cd2 125.0(3) . .
C63 N7 Cd2 129.9(3) . .
C62 N8 C64 106.2(4) . .
C62 N8 C65 125.5(3) . .
C64 N8 C65 128.1(3) . .
C78 N9 C77 106.7(4) . .
C78 N9 C74 126.1(3) . .
C77 N9 C74 127.2(4) . .
C78 N10 C79 104.8(3) . .
C78 N10 Cd1 126.9(3) . 1_566
C79 N10 Cd1 127.6(3) . 1_566
C88 N11 C86 107.3(4) . .
C88 N11 C83 125.6(4) . .
C86 N11 C83 126.3(4) . .
C86 C87 N12 110.1(4) . .
C86 C87 H87 124.9 . .
N12 C87 H87 124.9 . .
C1 O2 Cd1 103.9(4) . .
C15 O3 Cd2 92.9(2) . 1_544
C15 O4 Cd2 90.6(2) . 1_544
C18 O5 Cd1 85.7(3) . .
C18 O6 Cd1 97.8(3) . .
C32 O8 Cd2 102.8(3) . 1_655
O9 P1 C41 111.70(16) . .
O9 P1 C44 111.24(17) . .
C41 P1 C44 107.27(16) . .
O9 P1 C53 111.53(16) . .
C41 P1 C53 106.89(17) . .
C44 P1 C53 107.97(16) . .
O10 P2 C71 112.57(18) . .
O10 P2 C68 112.5(2) . .
C71 P2 C68 104.73(19) . .
O10 P2 C80 114.7(2) . .
C71 P2 C80 107.4(2) . .
C68 P2 C80 104.1(2) . .
N10 Cd1 O6 146.07(11) 1_544 .
N10 Cd1 O2 130.67(15) 1_544 .
O6 Cd1 O2 83.24(15) . .
N10 Cd1 N12 84.85(13) 1_544 1_644
O6 Cd1 N12 93.64(13) . 1_644
O2 Cd1 N12 95.73(18) . 1_644
N10 Cd1 N1 84.44(12) 1_544 .
O6 Cd1 N1 91.96(13) . .
O2 Cd1 N1 95.72(16) . .
N12 Cd1 N1 167.77(14) 1_644 .
N10 Cd1 O5 92.57(11) 1_544 .
O6 Cd1 O5 53.51(10) . .
O2 Cd1 O5 136.69(14) . .
N12 Cd1 O5 89.83(13) 1_644 .
N1 Cd1 O5 84.77(11) . .
N6 Cd2 N7 168.87(12) . .
N6 Cd2 N4 88.17(11) . 1_455
N7 Cd2 N4 86.63(11) . 1_455
N6 Cd2 O8 88.22(12) . 1_455
N7 Cd2 O8 88.21(12) . 1_455
N4 Cd2 O8 133.31(11) 1_455 1_455
N6 Cd2 O3 101.91(11) . 1_566
N7 Cd2 O3 88.29(11) . 1_566
N4 Cd2 O3 94.26(10) 1_455 1_566
O8 Cd2 O3 131.94(11) 1_455 1_566
N6 Cd2 O4 90.40(12) . 1_566
N7 Cd2 O4 99.26(12) . 1_566
N4 Cd2 O4 147.44(11) 1_455 1_566
O8 Cd2 O4 79.11(11) 1_455 1_566
O3 Cd2 O4 54.31(10) 1_566 1_566
N6 Cd2 C15 97.80(12) . 1_566
N7 Cd2 C15 93.31(12) . 1_566
N4 Cd2 C15 120.97(12) 1_455 1_566
O8 Cd2 C15 105.64(12) 1_455 1_566
O3 Cd2 C15 26.95(11) 1_566 1_566
O4 Cd2 C15 27.39(11) 1_566 1_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.180(7) .
C1 O2 1.252(7) .
C1 C2 1.507(6) .
C2 C3 1.362(7) .
C2 C7 1.389(6) .
C3 C4 1.408(6) .
C3 H3 0.9300 .
C4 C5 1.380(5) .
C4 H4 0.9300 .
C5 C6 1.387(6) .
C5 C8 1.546(5) .
C6 C7 1.396(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C16 1.536(6) .
C8 C17 1.546(6) .
C8 C9 1.550(5) .
C9 C14 1.387(6) .
C9 C10 1.392(5) .
C10 C11 1.380(5) .
C10 H10 0.9300 .
C11 C12 1.388(5) .
C11 H11 0.9300 .
C12 C13 1.375(6) .
C12 C15 1.507(5) .
C13 C14 1.363(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O3 1.236(5) .
C15 O4 1.253(5) .
C15 Cd2 2.724(4) 1_544
C16 F3 1.321(5) .
C16 F2 1.331(5) .
C16 F1 1.351(5) .
C17 F6 1.322(5) .
C17 F4 1.341(5) .
C17 F5 1.347(5) .
C18 O5 1.247(5) .
C18 O6 1.270(5) .
C18 C19 1.502(6) .
C19 C24 1.369(6) .
C19 C20 1.392(6) .
C20 C21 1.379(5) .
C20 H20 0.9300 .
C21 C22 1.386(5) .
C21 H21 0.9300 .
C22 C23 1.381(6) .
C22 C25 1.554(6) .
C23 C24 1.399(6) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C33 1.508(6) .
C25 C26 1.535(5) .
C25 C34 1.553(6) .
C26 C31 1.402(5) .
C26 C27 1.402(6) .
C27 C28 1.372(6) .
C27 H27 0.9300 .
C28 C29 1.381(5) .
C28 H28 0.9300 .
C29 C30 1.381(5) .
C29 C32 1.502(5) .
C30 C31 1.377(5) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 O7 1.249(5) .
C32 O8 1.261(5) .
C33 F9 1.343(5) .
C33 F8 1.345(5) .
C33 F7 1.350(6) .
C34 F12 1.326(6) .
C34 F10 1.338(5) .
C34 F11 1.339(5) .
C35 N1 1.308(5) .
C35 N2 1.366(5) .
C35 H35 0.9300 .
C36 C37 1.323(6) .
C36 N1 1.356(6) .
C36 H36 0.9300 .
C37 N2 1.378(6) .
C37 H37 0.9300 .
C38 C43 1.387(5) .
C38 C39 1.391(6) .
C38 N2 1.427(5) .
C39 C40 1.379(5) .
C39 H39 0.9300 .
C40 C41 1.398(5) .
C40 H40 0.9300 .
C41 C42 1.403(5) .
C41 P1 1.786(4) .
C42 C43 1.371(5) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C49 1.391(5) .
C44 C45 1.403(5) .
C44 P1 1.798(4) .
C45 C46 1.376(5) .
C45 H45 0.9300 .
C46 C47 1.386(5) .
C46 H46 0.9300 .
C47 C48 1.386(5) .
C47 N3 1.424(4) .
C48 C49 1.392(5) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C52 1.348(5) .
C50 N3 1.377(5) .
C50 H50 0.9300 .
C51 N4 1.310(5) .
C51 N3 1.352(4) .
C51 H51 0.9300 .
N4 C52 1.370(5) .
N4 Cd2 2.318(3) 1_655
C53 C54 1.384(5) .
C53 C58 1.398(5) .
C53 P1 1.804(4) .
C54 C55 1.380(6) .
C54 H54 0.9300 .
C55 C56 1.395(6) .
C55 H55 0.9300 .
C56 C57 1.376(5) .
C56 N5 1.425(5) .
C57 C58 1.386(5) .
C57 H57 0.9300 .
C58 H58 0.9300 .
C59 C60 1.338(6) .
C59 N5 1.372(5) .
C59 H59 0.9300 .
C60 N6 1.376(5) .
C60 H60 0.9300 .
C61 N6 1.309(5) .
C61 N5 1.348(5) .
C61 H61 0.9300 .
C62 N7 1.305(5) .
C62 N8 1.354(5) .
C62 H62 0.9300 .
C63 C64 1.363(7) .
C63 N7 1.369(6) .
C63 H63 0.9300 .
C64 N8 1.364(5) .
C64 H64 0.9300 .
C65 C70 1.378(6) .
C65 C66 1.381(6) .
C65 N8 1.426(5) .
C66 C67 1.363(6) .
C66 H66 0.9300 .
C67 C68 1.381(6) .
C67 H67 0.9300 .
C68 C69 1.378(6) .
C68 P2 1.807(4) .
C69 C70 1.377(6) .
C69 H69 0.9300 .
C70 H70 0.9300 .
C71 C72 1.394(6) .
C71 C76 1.402(5) .
C71 P2 1.797(4) .
C72 C73 1.387(6) .
C72 H72 0.9300 .
C73 C74 1.389(5) .
C73 H73 0.9300 .
C74 C75 1.405(6) .
C74 N9 1.424(5) .
C75 C76 1.361(6) .
C75 H75 0.9300 .
C76 H76 0.9300 .
C77 C79 1.329(6) .
C77 N9 1.374(5) .
C77 H77 0.9300 .
C78 N10 1.323(5) .
C78 N9 1.345(5) .
C78 H78 0.9300 .
C79 N10 1.392(5) .
C79 H79 0.9300 .
C80 C81 1.323(7) .
C80 C85 1.372(8) .
C80 P2 1.808(4) .
C81 C82 1.414(7) .
C81 H81 0.9300 .
C82 C83 1.356(7) .
C82 H82 0.9300 .
C83 C84 1.388(8) .
C83 N11 1.428(5) .
C84 C85 1.367(7) .
C84 H84 0.9300 .
C85 H85 0.9300 .
C86 C87 1.355(6) .
C86 N11 1.387(6) .
C86 H86 0.9300 .
N12 C88 1.323(6) .
N12 C87 1.389(6) .
N12 Cd1 2.318(4) 1_466
C88 N11 1.355(6) .
C88 H88 0.9300 .
N1 Cd1 2.325(3) .
C52 H52 0.9300 .
N6 Cd2 2.277(3) .
N7 Cd2 2.291(3) .
N10 Cd1 2.282(3) 1_566
C87 H87 0.9300 .
O2 Cd1 2.302(4) .
O3 Cd2 2.365(3) 1_544
O4 Cd2 2.406(3) 1_544
O5 Cd1 2.571(3) .
O6 Cd1 2.297(3) .
O8 Cd2 2.352(3) 1_655
O9 P1 1.492(3) .
O10 P2 1.495(3) .
Cd1 N10 2.282(3) 1_544
Cd1 N12 2.318(4) 1_644
Cd2 N4 2.318(3) 1_455
Cd2 O8 2.352(3) 1_455
Cd2 O3 2.365(3) 1_566
Cd2 O4 2.406(3) 1_566
Cd2 C15 2.724(4) 1_566
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
1 -0.026 -0.026 0.474 978 280
2 0.044 0.577 0.027 13 6
3 0.441 0.985 0.429 11 5
