#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:38:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179120 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/82/4308291.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_4308291
loop_
_publ_author_name
'Shigeki Mori'
'Soji Shimizu'
'Ji-Young Shin'
'Atsuhiro Osuka'
_publ_section_title
;
Group 12 Metal Complexes of [26]Hexaphyrin(1.1.1.1.1.1)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4374
_journal_page_last               4376
_journal_paper_doi               10.1021/ic7004216
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C66 H13 Cd2 Cl F30 N6 O, C H Cl3'
_chemical_formula_sum            'C67 H14 Cd2 Cl4 F30 N6 O'
_chemical_formula_weight         1855.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.453(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2170(18)
_cell_length_b                   32.707(3)
_cell_length_c                   12.5752(13)
_cell_measurement_reflns_used    5486
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.20
_cell_volume                     7343.4(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44599
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         16673
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0717P)²+43.0758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2245
_reflns_number_gt                11547
_reflns_number_total             16673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7004216-file005.cif
_cod_data_source_block           0628mor
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4308291
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4510(4) 0.3142(3) -0.0420(5) 0.0451(19) Uani 1 1 d . . .
C2 C 0.4712(4) 0.2831(3) -0.1113(6) 0.0480(19) Uani 1 1 d . . .
H2 H 0.4436 0.2748 -0.1802 0.058 Uiso 1 1 calc R . .
C3 C 0.5376(4) 0.2680(3) -0.0582(6) 0.0474(18) Uani 1 1 d . . .
H3 H 0.5650 0.2463 -0.0823 0.057 Uiso 1 1 calc R . .
C4 C 0.5591(4) 0.2905(3) 0.0409(6) 0.049(2) Uani 1 1 d . A .
C5 C 0.6240(4) 0.2896(3) 0.1172(7) 0.057(2) Uani 1 1 d . . .
C6 C 0.6477(4) 0.3160(3) 0.2084(6) 0.052(2) Uani 1 1 d . A .
C7 C 0.7224(4) 0.3173(3) 0.2699(8) 0.062(2) Uani 1 1 d . . .
H7 H 0.7623 0.2996 0.2621 0.075 Uiso 1 1 calc R A .
C8 C 0.7257(4) 0.3480(3) 0.3403(7) 0.054(2) Uani 1 1 d . A .
H8 H 0.7683 0.3561 0.3929 0.065 Uiso 1 1 calc R . .
C9 C 0.6540(4) 0.3665(3) 0.3222(5) 0.0452(19) Uani 1 1 d . . .
C10 C 0.6350(4) 0.4030(3) 0.3720(5) 0.056(2) Uani 1 1 d . A .
C11 C 0.5682(4) 0.4249(3) 0.3497(5) 0.052(2) Uani 1 1 d . . .
C12 C 0.5557(4) 0.4630(3) 0.3997(6) 0.061(3) Uani 1 1 d . A .
H12 H 0.5890 0.4759 0.4576 0.073 Uiso 1 1 calc R . .
C13 C 0.4882(4) 0.4771(3) 0.3499(5) 0.0483(19) Uani 1 1 d . . .
H13 H 0.4648 0.5018 0.3650 0.058 Uiso 1 1 calc R A .
C14 C 0.4589(4) 0.4472(3) 0.2695(5) 0.051(2) Uani 1 1 d . A .
C15 C 0.3844(4) 0.4469(3) 0.1912(6) 0.057(2) Uani 1 1 d . . .
H15 H 0.3835 0.4227 0.1424 0.068 Uiso 1 1 d R A .
C16 C 0.3215(4) 0.4421(3) 0.2519(5) 0.049(2) Uani 1 1 d . A .
C17 C 0.3081(4) 0.4615(3) 0.3486(6) 0.055(2) Uani 1 1 d . . .
H17 H 0.3368 0.4829 0.3877 0.066 Uiso 1 1 calc R A .
C18 C 0.2469(4) 0.4436(3) 0.3736(6) 0.055(2) Uani 1 1 d . A .
H18 H 0.2239 0.4506 0.4327 0.066 Uiso 1 1 calc R . .
C19 C 0.2231(4) 0.4125(3) 0.2957(6) 0.052(2) Uani 1 1 d . . .
C20 C 0.1599(4) 0.3890(3) 0.2880(6) 0.057(2) Uani 1 1 d . A .
C21 C 0.1324(4) 0.3568(3) 0.2143(6) 0.053(2) Uani 1 1 d . . .
C22 C 0.0592(4) 0.3405(3) 0.1967(6) 0.0494(19) Uani 1 1 d . A .
H22 H 0.0209 0.3475 0.2350 0.059 Uiso 1 1 calc R . .
C23 C 0.0539(4) 0.3128(3) 0.1143(6) 0.0504(19) Uani 1 1 d . . .
H23 H 0.0112 0.2969 0.0842 0.060 Uiso 1 1 calc R A .
C24 C 0.1245(4) 0.3123(3) 0.0820(6) 0.052(2) Uani 1 1 d . A .
C25 C 0.1422(4) 0.2897(3) -0.0080(5) 0.050(2) Uani 1 1 d . . .
C26 C 0.2053(4) 0.2905(3) -0.0490(6) 0.051(2) Uani 1 1 d . A .
C27 C 0.2210(4) 0.2699(3) -0.1456(6) 0.061(3) Uani 1 1 d . . .
H27 H 0.1900 0.2503 -0.1890 0.074 Uiso 1 1 calc R A .
C28 C 0.2871(4) 0.2837(3) -0.1611(6) 0.065(3) Uani 1 1 d . A .
H28 H 0.3125 0.2753 -0.2166 0.078 Uiso 1 1 calc R . .
C29 C 0.3129(4) 0.3138(3) -0.0772(5) 0.054(2) Uani 1 1 d . . .
C30 C 0.3815(4) 0.3412(3) -0.0584(6) 0.051(2) Uani 1 1 d . A .
C37 C 0.6968(4) 0.4214(3) 0.4541(6) 0.059(3) Uani 1 1 d . . .
C38 C 0.7113(5) 0.4094(3) 0.5615(6) 0.065(3) Uani 1 1 d . A .
C39 C 0.7686(5) 0.4271(4) 0.6366(6) 0.069(3) Uani 1 1 d . . .
C40 C 0.8122(5) 0.4558(4) 0.6043(7) 0.078(4) Uani 1 1 d . A .
C41 C 0.8000(4) 0.4689(4) 0.4977(7) 0.070(3) Uani 1 1 d . . .
C42 C 0.7418(4) 0.4514(3) 0.4230(6) 0.061(3) Uani 1 1 d . A .
C43 C 0.3781(4) 0.4865(4) 0.1211(6) 0.068(3) Uani 1 1 d . A .
C44 C 0.4021(5) 0.4847(4) 0.0216(7) 0.077(3) Uani 1 1 d . . .
C45 C 0.3982(5) 0.5176(4) -0.0478(7) 0.075(3) Uani 1 1 d . A .
C46 C 0.3753(5) 0.5538(4) -0.0192(7) 0.075(3) Uani 1 1 d . . .
C47 C 0.3551(5) 0.5594(4) 0.0815(8) 0.083(4) Uani 1 1 d . A .
C48 C 0.3574(4) 0.5256(4) 0.1461(6) 0.069(3) Uani 1 1 d . . .
C49 C 0.1100(4) 0.3999(3) 0.3666(6) 0.056(2) Uani 1 1 d . . .
C50 C 0.1211(4) 0.3839(3) 0.4705(7) 0.064(3) Uani 1 1 d . A .
C51 C 0.0783(5) 0.3960(4) 0.5436(7) 0.075(3) Uani 1 1 d . . .
C52 C 0.0220(5) 0.4241(4) 0.5112(8) 0.084(4) Uani 1 1 d . A .
C53 C 0.0092(5) 0.4402(4) 0.4092(9) 0.095(4) Uani 1 1 d . . .
C54 C 0.0549(5) 0.4291(4) 0.3389(8) 0.079(3) Uani 1 1 d . A .
C55 C 0.0782(4) 0.2638(3) -0.0668(6) 0.055(2) Uani 1 1 d . A .
C56 C 0.0547(6) 0.2291(4) -0.0249(8) 0.076(3) Uani 1 1 d . . .
C57 C -0.0076(9) 0.2071(4) -0.0818(13) 0.098(4) Uani 1 1 d . A .
C58 C -0.0432(7) 0.2207(4) -0.1789(12) 0.092(4) Uani 1 1 d . . .
C59 C -0.0212(5) 0.2566(4) -0.2212(8) 0.071(3) Uani 1 1 d . A .
C60 C 0.0384(4) 0.2773(3) -0.1684(7) 0.057(2) Uani 1 1 d . . .
C61 C 0.3785(5) 0.3696(3) -0.1563(6) 0.056(2) Uani 1 1 d . . .
C62 C 0.4421(6) 0.3861(3) -0.1842(7) 0.067(3) Uani 1 1 d . A .
C63 C 0.4405(7) 0.4134(4) -0.2659(9) 0.093(4) Uani 1 1 d . . .
C64 C 0.3698(8) 0.4273(4) -0.3190(9) 0.096(4) Uani 1 1 d . A .
C65 C 0.3070(7) 0.4139(4) -0.2944(8) 0.086(4) Uani 1 1 d . . .
C66 C 0.3097(6) 0.3851(4) -0.2151(7) 0.079(3) Uani 1 1 d . A .
C31A C 0.6747(3) 0.2532(2) 0.1245(6) 0.040(2) Uani 0.514(5) 1 d PGU A 1
C32A C 0.6782(4) 0.2214(3) 0.1987(6) 0.041(4) Uani 0.514(5) 1 d PGU A 1
C33A C 0.7316(5) 0.1907(2) 0.2023(6) 0.046(3) Uani 0.514(5) 1 d PGU A 1
C34A C 0.7813(4) 0.19187(19) 0.1317(6) 0.041(3) Uani 0.514(5) 1 d PGU A 1
C35A C 0.7778(3) 0.2237(2) 0.0575(5) 0.044(2) Uani 0.514(5) 1 d PGU A 1
C36A C 0.7245(3) 0.25430(18) 0.0539(5) 0.040(2) Uani 0.514(5) 1 d PGU A 1
C31B C 0.6873(4) 0.2664(2) 0.0713(6) 0.039(2) Uani 0.486(5) 1 d PGU A 2
C32B C 0.7129(3) 0.22894(19) 0.1244(5) 0.042(2) Uani 0.486(5) 1 d PGU A 2
C33B C 0.7683(3) 0.20589(18) 0.1020(5) 0.045(3) Uani 0.486(5) 1 d PGU A 2
C34B C 0.8069(4) 0.2134(3) 0.0198(6) 0.052(3) Uani 0.486(5) 1 d PGU A 2
C35B C 0.7804(5) 0.2565(3) -0.0404(6) 0.044(3) Uani 0.486(5) 1 d PGU A 2
C36B C 0.7247(5) 0.2842(2) -0.0205(7) 0.042(4) Uani 0.486(5) 1 d PGU A 2
C1S C 0.4025(12) 0.2985(7) 0.5327(18) 0.100(11) Uani 0.508(6) 1 d PD B 3
H1S H 0.4021 0.2882 0.4577 0.120 Uiso 0.508(6) 1 d PR B 3
C2S C 0.4347(11) 0.3260(10) 0.5337(14) 0.077(8) Uani 0.492(6) 1 d P B 4
H2S H 0.4403 0.3084 0.4708 0.093 Uiso 0.492(6) 1 d PR B 4
Cd1 Cd 0.48410(3) 0.35842(2) 0.17973(4) 0.0520(2) Uani 1 1 d . . .
Cd2 Cd 0.28991(3) 0.35562(2) 0.13299(4) 0.0522(2) Uani 1 1 d . . .
Cl1 Cl 0.39130(10) 0.31791(9) 0.26954(15) 0.0730(8) Uani 1 1 d . A .
Cl1S Cl 0.3973(2) 0.25636(19) 0.6096(3) 0.0714(18) Uani 0.508(6) 1 d PD B 3
Cl2S Cl 0.4898(4) 0.3254(2) 0.5796(8) 0.094(2) Uani 0.508(6) 1 d P B 3
Cl3S Cl 0.3276(4) 0.3319(3) 0.5279(6) 0.112(3) Uani 0.508(6) 1 d P B 3
Cl4S Cl 0.3556(3) 0.3109(3) 0.5770(4) 0.100(3) Uani 0.492(6) 1 d P B 4
Cl5S Cl 0.4254(5) 0.3789(2) 0.4929(4) 0.124(3) Uani 0.492(6) 1 d P B 4
Cl6S Cl 0.5149(4) 0.3216(3) 0.6362(6) 0.089(2) Uani 0.492(6) 1 d P B 4
F6 F 0.6682(3) 0.3812(2) 0.5940(4) 0.0783(18) Uani 1 1 d . . .
F7 F 0.7813(3) 0.4150(2) 0.7404(3) 0.087(2) Uani 1 1 d . A .
F8 F 0.8676(3) 0.4742(2) 0.6765(4) 0.086(2) Uani 1 1 d . . .
F9 F 0.8413(3) 0.49868(19) 0.4667(4) 0.0719(16) Uani 1 1 d . A .
F10 F 0.7306(3) 0.46401(17) 0.3213(3) 0.0642(14) Uani 1 1 d . . .
F11 F 0.4258(3) 0.4493(2) -0.0119(4) 0.0849(18) Uani 1 1 d . A .
F12 F 0.4215(4) 0.5125(2) -0.1436(4) 0.101(2) Uani 1 1 d . . .
F13 F 0.3747(3) 0.5866(3) -0.0843(5) 0.104(2) Uani 1 1 d . A .
F14 F 0.3333(3) 0.5954(2) 0.1117(5) 0.094(2) Uani 1 1 d . . .
F15 F 0.3394(3) 0.53258(19) 0.2440(4) 0.0809(17) Uani 1 1 d . A .
F16 F 0.1759(3) 0.35683(19) 0.5015(4) 0.0782(16) Uani 1 1 d . . .
F17 F 0.0905(3) 0.3797(2) 0.6424(4) 0.095(2) Uani 1 1 d . A .
F18 F -0.0215(3) 0.4346(3) 0.5817(5) 0.113(3) Uani 1 1 d . . .
F19 F -0.0452(4) 0.4673(3) 0.3801(6) 0.148(4) Uani 1 1 d . A .
F20 F 0.0415(3) 0.4457(2) 0.2392(5) 0.106(2) Uani 1 1 d . . .
F21 F 0.0909(4) 0.2153(2) 0.0725(5) 0.103(2) Uani 1 1 d . A .
F22 F -0.0263(7) 0.1729(2) -0.0362(9) 0.163(4) Uani 1 1 d . . .
F23 F -0.1010(4) 0.1992(3) -0.2330(7) 0.144(4) Uani 1 1 d . A .
F24 F -0.0587(3) 0.2687(2) -0.3199(4) 0.101(2) Uani 1 1 d . . .
F25 F 0.0576(3) 0.31143(18) -0.2117(4) 0.0665(14) Uani 1 1 d . A .
F26 F 0.5109(3) 0.3744(2) -0.1307(4) 0.0853(18) Uani 1 1 d . . .
F27 F 0.5044(5) 0.4275(3) -0.2888(6) 0.136(3) Uani 1 1 d . A .
F28 F 0.3688(5) 0.4558(2) -0.3985(6) 0.139(4) Uani 1 1 d . . .
F29 F 0.2422(4) 0.4282(2) -0.3484(5) 0.119(3) Uani 1 1 d . A .
F30 F 0.2456(3) 0.3741(2) -0.1930(4) 0.099(2) Uani 1 1 d . . .
F1A F 0.6337(5) 0.2219(3) 0.2689(6) 0.055(2) Uani 0.514(5) 1 d P A 1
F2A F 0.7340(6) 0.1612(3) 0.2723(7) 0.066(3) Uani 0.514(5) 1 d P A 1
F3A F 0.8281(7) 0.1615(3) 0.1286(10) 0.067(3) Uani 0.514(5) 1 d P A 1
F4A F 0.8212(5) 0.2262(3) -0.0112(8) 0.049(2) Uani 0.514(5) 1 d P A 1
F5A F 0.7210(6) 0.2817(3) -0.0137(8) 0.052(3) Uani 0.514(5) 1 d P A 1
F1B F 0.6817(6) 0.2172(4) 0.2087(9) 0.059(4) Uani 0.486(5) 1 d P A 2
F2B F 0.7982(7) 0.1738(4) 0.1602(11) 0.065(4) Uani 0.486(5) 1 d P A 2
F3B F 0.8622(5) 0.1983(3) -0.0057(9) 0.069(3) Uani 0.486(5) 1 d P A 2
F4B F 0.8156(5) 0.2670(4) -0.1185(8) 0.067(3) Uani 0.486(5) 1 d P A 2
F5B F 0.7015(5) 0.3102(4) -0.0675(7) 0.064(3) Uani 0.486(5) 1 d P A 2
N1 N 0.5020(3) 0.3185(2) 0.0461(4) 0.0466(16) Uani 1 1 d . A .
N2 N 0.6064(3) 0.3457(2) 0.2417(4) 0.0485(17) Uani 1 1 d . A .
N3 N 0.5065(3) 0.4162(2) 0.2705(4) 0.0514(18) Uani 1 1 d . A .
N4 N 0.2726(3) 0.4116(2) 0.2221(5) 0.0556(19) Uani 1 1 d . A .
N5 N 0.1717(3) 0.3396(2) 0.1449(5) 0.0533(18) Uani 1 1 d . A .
N6 N 0.2652(3) 0.3165(2) -0.0128(5) 0.057(2) Uani 1 1 d . A .
O1 O 0.3824(3) 0.3654(2) 0.0350(4) 0.077(2) Uani 1 1 d . A .
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'
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
N1 C1 C2 111.6(6) . . ?
N1 C1 C30 119.0(6) . . ?
C2 C1 C30 129.4(6) . . ?
C3 C2 C1 105.7(6) . . ?
C3 C2 H2 127.2 . . ?
C1 C2 H2 127.2 . . ?
C2 C3 C4 107.7(7) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
C5 C4 N1 122.1(7) . . ?
C5 C4 C3 130.3(7) . . ?
N1 C4 C3 107.4(6) . . ?
C4 C5 C6 129.0(7) . . ?
C4 C5 C31A 119.9(8) . . ?
C6 C5 C31A 110.2(6) . . ?
C4 C5 C31B 110.3(7) . . ?
C6 C5 C31B 117.1(6) . . ?
C31A C5 C31B 32.51(18) . . ?
N2 C6 C7 110.0(7) . . ?
N2 C6 C5 125.9(6) . . ?
C7 C6 C5 123.8(7) . . ?
C8 C7 C6 107.2(7) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 107.2(7) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 109.5(7) . . ?
N2 C9 C10 124.5(6) . . ?
C8 C9 C10 125.7(7) . . ?
C11 C10 C9 128.4(7) . . ?
C11 C10 C37 116.3(8) . . ?
C9 C10 C37 115.2(6) . . ?
N3 C11 C10 126.7(7) . . ?
N3 C11 C12 108.5(6) . . ?
C10 C11 C12 124.5(7) . . ?
C13 C12 C11 107.7(7) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 105.9(7) . . ?
C12 C13 H13 127.1 . . ?
C14 C13 H13 127.1 . . ?
N3 C14 C13 111.2(6) . . ?
N3 C14 C15 120.1(7) . . ?
C13 C14 C15 128.7(7) . . ?
C16 C15 C14 110.2(6) . . ?
C16 C15 C43 113.3(6) . . ?
C14 C15 C43 108.7(7) . . ?
C16 C15 H15 107.9 . . ?
C14 C15 H15 107.9 . . ?
C43 C15 H15 108.7 . . ?
N4 C16 C17 110.5(7) . . ?
N4 C16 C15 117.8(6) . . ?
C17 C16 C15 131.1(8) . . ?
C18 C17 C16 107.0(7) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 107.7(6) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
C20 C19 N4 125.3(7) . . ?
C20 C19 C18 126.0(7) . . ?
N4 C19 C18 108.6(7) . . ?
C19 C20 C21 129.9(7) . . ?
C19 C20 C49 115.3(7) . . ?
C21 C20 C49 114.8(7) . . ?
N5 C21 C22 110.2(7) . . ?
N5 C21 C20 124.2(7) . . ?
C22 C21 C20 125.4(6) . . ?
C23 C22 C21 107.0(7) . . ?
C23 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
C22 C23 C24 107.0(7) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 H23 126.5 . . ?
N5 C24 C23 109.0(6) . . ?
N5 C24 C25 125.0(7) . . ?
C23 C24 C25 125.8(8) . . ?
C26 C25 C24 129.1(8) . . ?
C26 C25 C55 117.2(7) . . ?
C24 C25 C55 113.6(7) . . ?
C25 C26 N6 124.0(7) . . ?
C25 C26 C27 129.0(8) . . ?
N6 C26 C27 106.5(7) . . ?
C28 C27 C26 107.2(8) . . ?
C28 C27 H27 126.4 . . ?
C26 C27 H27 126.4 . . ?
C27 C28 C29 107.1(7) . . ?
C27 C28 H28 126.5 . . ?
C29 C28 H28 126.5 . . ?
N6 C29 C28 109.8(8) . . ?
N6 C29 C30 119.5(7) . . ?
C28 C29 C30 130.6(7) . . ?
O1 C30 C29 109.5(6) . . ?
O1 C30 C1 109.9(5) . . ?
C29 C30 C1 108.4(7) . . ?
O1 C30 C61 108.6(7) . . ?
C29 C30 C61 109.5(6) . . ?
C1 C30 C61 110.9(6) . . ?
C38 C37 C42 117.9(8) . . ?
C38 C37 C10 122.3(9) . . ?
C42 C37 C10 119.8(7) . . ?
F6 C38 C37 119.2(8) . . ?
F6 C38 C39 119.4(8) . . ?
C37 C38 C39 121.3(11) . . ?
F7 C39 C40 120.2(9) . . ?
F7 C39 C38 120.0(11) . . ?
C40 C39 C38 119.7(8) . . ?
C39 C40 F8 120.9(9) . . ?
C39 C40 C41 121.1(9) . . ?
F8 C40 C41 117.9(12) . . ?
F9 C41 C40 121.1(9) . . ?
F9 C41 C42 120.0(9) . . ?
C40 C41 C42 118.9(11) . . ?
F10 C42 C37 120.5(7) . . ?
F10 C42 C41 118.4(10) . . ?
C37 C42 C41 121.0(9) . . ?
C48 C43 C44 112.8(10) . . ?
C48 C43 C15 129.1(7) . . ?
C44 C43 C15 117.9(9) . . ?
F11 C44 C45 117.1(8) . . ?
F11 C44 C43 119.7(11) . . ?
C45 C44 C43 123.0(11) . . ?
C46 C45 F12 121.1(10) . . ?
C46 C45 C44 120.2(8) . . ?
F12 C45 C44 118.6(11) . . ?
C45 C46 F13 120.7(9) . . ?
C45 C46 C47 120.9(10) . . ?
F13 C46 C47 118.3(11) . . ?
F14 C47 C48 121.6(8) . . ?
F14 C47 C46 121.6(11) . . ?
C48 C47 C46 116.8(11) . . ?
F15 C48 C47 114.8(9) . . ?
F15 C48 C43 119.2(9) . . ?
C47 C48 C43 126.0(8) . . ?
C54 C49 C50 117.5(7) . . ?
C54 C49 C20 120.0(8) . . ?
C50 C49 C20 122.3(7) . . ?
F16 C50 C51 119.1(9) . . ?
F16 C50 C49 119.1(6) . . ?
C51 C50 C49 121.8(9) . . ?
F17 C51 C50 119.9(9) . . ?
F17 C51 C52 121.3(8) . . ?
C50 C51 C52 118.8(10) . . ?
F18 C52 C53 120.7(10) . . ?
F18 C52 C51 118.4(10) . . ?
C53 C52 C51 120.9(8) . . ?
F19 C53 C52 119.7(9) . . ?
F19 C53 C54 120.8(11) . . ?
C52 C53 C54 119.4(10) . . ?
F20 C54 C53 118.1(9) . . ?
F20 C54 C49 120.3(7) . . ?
C53 C54 C49 121.4(11) . . ?
C56 C55 C60 118.0(9) . . ?
C56 C55 C25 123.5(8) . . ?
C60 C55 C25 118.5(9) . . ?
F21 C56 C55 119.8(10) . . ?
F21 C56 C57 119.2(12) . . ?
C55 C56 C57 121.0(11) . . ?
F22 C57 C58 123.7(15) . . ?
F22 C57 C56 117.3(14) . . ?
C58 C57 C56 119.0(12) . . ?
F23 C58 C57 118.6(15) . . ?
F23 C58 C59 120.8(14) . . ?
C57 C58 C59 120.7(11) . . ?
C60 C59 F24 121.2(12) . . ?
C60 C59 C58 120.6(10) . . ?
F24 C59 C58 118.1(10) . . ?
F25 C60 C59 118.6(9) . . ?
F25 C60 C55 120.6(8) . . ?
C59 C60 C55 120.7(10) . . ?
C62 C61 C66 115.2(9) . . ?
C62 C61 C30 122.6(7) . . ?
C66 C61 C30 121.6(9) . . ?
F26 C62 C63 116.1(10) . . ?
F26 C62 C61 120.2(8) . . ?
C63 C62 C61 123.7(9) . . ?
F27 C63 C62 120.1(10) . . ?
F27 C63 C64 122.9(11) . . ?
C62 C63 C64 116.9(13) . . ?
C65 C64 F28 120.9(11) . . ?
C65 C64 C63 122.5(11) . . ?
F28 C64 C63 116.6(14) . . ?
C64 C65 F29 119.2(12) . . ?
C64 C65 C66 119.6(10) . . ?
F29 C65 C66 121.2(13) . . ?
F30 C66 C65 116.2(9) . . ?
F30 C66 C61 121.8(10) . . ?
C65 C66 C61 121.9(11) . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A C5 125.5(6) . . ?
C36A C31A C5 114.3(6) . . ?
F1A C32A C31A 119.3(7) . . ?
F1A C32A C33A 120.6(7) . . ?
C31A C32A C33A 120.0 . . ?
F2A C33A C34A 120.9(8) . . ?
F2A C33A C32A 119.1(8) . . ?
C34A C33A C32A 120.0 . . ?
F3A C34A C35A 119.3(8) . . ?
F3A C34A C33A 120.5(8) . . ?
C35A C34A C33A 120.0 . . ?
F4A C35A C34A 123.2(6) . . ?
F4A C35A C36A 116.8(6) . . ?
C34A C35A C36A 120.0 . . ?
F5A C36A C35A 119.2(8) . . ?
F5A C36A C31A 120.8(8) . . ?
C35A C36A C31A 120.0 . . ?
C32B C31B C36B 121.0 . . ?
C32B C31B C5 115.7(6) . . ?
C36B C31B C5 123.2(6) . . ?
C33B C32B F1B 117.2(7) . . ?
C33B C32B C31B 125.2 . . ?
F1B C32B C31B 117.4(8) . . ?
F2B C33B C32B 125.0(8) . . ?
F2B C33B C34B 109.8(8) . . ?
C32B C33B C34B 125.1 . . ?
F3B C34B C33B 133.7(9) . . ?
F3B C34B C35B 114.4(9) . . ?
C33B C34B C35B 110.8 . . ?
F4B C35B C36B 115.8(8) . . ?
F4B C35B C34B 115.3(8) . . ?
C36B C35B C34B 128.8 . . ?
F5B C36B C35B 128.7(9) . . ?
F5B C36B C31B 121.3(8) . . ?
C35B C36B C31B 108.9 . . ?
Cl1S C1S Cl3S 113.4(15) . . ?
Cl1S C1S Cl2S 110.7(11) . . ?
Cl3S C1S Cl2S 109.8(12) . . ?
Cl1S C1S H1S 105.9 . . ?
Cl3S C1S H1S 108.7 . . ?
Cl2S C1S H1S 108.1 . . ?
Cl1S C1S H2S 134.6 . . ?
Cl3S C1S H2S 111.2 . . ?
Cl2S C1S H2S 59.5 . . ?
H1S C1S H2S 50.7 . . ?
Cl4S C2S Cl6S 112.0(12) . . ?
Cl4S C2S Cl5S 109.2(12) . . ?
Cl6S C2S Cl5S 107.9(16) . . ?
Cl4S C2S H2S 108.1 . . ?
Cl6S C2S H2S 109.5 . . ?
Cl5S C2S H2S 110.2 . . ?
N1 Cd1 N3 149.7(2) . . ?
N1 Cd1 N2 82.4(2) . . ?
N3 Cd1 N2 84.9(2) . . ?
N1 Cd1 O1 71.22(19) . . ?
N3 Cd1 O1 110.8(2) . . ?
N2 Cd1 O1 150.0(2) . . ?
N1 Cd1 Cl1 103.83(19) . . ?
N3 Cd1 Cl1 106.50(17) . . ?
N2 Cd1 Cl1 116.33(17) . . ?
O1 Cd1 Cl1 84.53(19) . . ?
N4 Cd2 N6 151.4(2) . . ?
N4 Cd2 N5 85.6(2) . . ?
N6 Cd2 N5 83.1(2) . . ?
N4 Cd2 O1 110.5(3) . . ?
N6 Cd2 O1 71.7(2) . . ?
N5 Cd2 O1 151.8(2) . . ?
N4 Cd2 Cl1 102.44(17) . . ?
N6 Cd2 Cl1 106.13(18) . . ?
N5 Cd2 Cl1 114.45(18) . . ?
O1 Cd2 Cl1 85.38(15) . . ?
Cd2 Cl1 Cd1 84.70(6) . . ?
C1S Cl2S H2S 40.0 . . ?
C1 N1 C4 107.5(6) . . ?
C1 N1 Cd1 121.6(4) . . ?
C4 N1 Cd1 130.4(4) . . ?
C6 N2 C9 106.1(6) . . ?
C6 N2 Cd1 127.0(5) . . ?
C9 N2 Cd1 126.8(5) . . ?
C14 N3 C11 106.8(6) . . ?
C14 N3 Cd1 126.4(5) . . ?
C11 N3 Cd1 126.3(5) . . ?
C16 N4 C19 106.1(6) . . ?
C16 N4 Cd2 127.3(4) . . ?
C19 N4 Cd2 121.6(6) . . ?
C21 N5 C24 106.8(6) . . ?
C21 N5 Cd2 125.5(6) . . ?
C24 N5 Cd2 127.6(4) . . ?
C29 N6 C26 109.4(7) . . ?
C29 N6 Cd2 120.3(6) . . ?
C26 N6 Cd2 130.2(5) . . ?
C30 O1 Cd2 118.5(6) . . ?
C30 O1 Cd1 117.9(4) . . ?
Cd2 O1 Cd1 96.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.304(8) . ?
C1 C2 1.435(10) . ?
C1 C30 1.523(9) . ?
C2 C3 1.354(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.435(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(10) . ?
C4 N1 1.398(8) . ?
C5 C6 1.433(12) . ?
C5 C31A 1.499(9) . ?
C5 C31B 1.582(9) . ?
C6 N2 1.345(10) . ?
C6 C7 1.426(10) . ?
C7 C8 1.334(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(9) . ?
C8 H8 0.9500 . ?
C9 N2 1.374(10) . ?
C9 C10 1.424(11) . ?
C10 C11 1.390(10) . ?
C10 C37 1.494(11) . ?
C11 N3 1.374(9) . ?
C11 C12 1.436(12) . ?
C12 C13 1.345(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.432(11) . ?
C13 H13 0.9500 . ?
C14 N3 1.332(10) . ?
C14 C15 1.510(9) . ?
C15 C16 1.506(10) . ?
C15 C43 1.557(14) . ?
C15 H15 1.0000 . ?
C16 N4 1.339(11) . ?
C16 C17 1.436(9) . ?
C17 C18 1.350(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.419(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(12) . ?
C19 N4 1.414(9) . ?
C20 C21 1.427(12) . ?
C20 C49 1.511(9) . ?
C21 N5 1.356(9) . ?
C21 C22 1.412(11) . ?
C22 C23 1.365(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.424(10) . ?
C23 H23 0.9500 . ?
C24 N5 1.375(11) . ?
C24 C25 1.441(10) . ?
C25 C26 1.350(10) . ?
C25 C55 1.510(12) . ?
C26 N6 1.389(11) . ?
C26 C27 1.466(10) . ?
C27 C28 1.337(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.452(11) . ?
C28 H28 0.9500 . ?
C29 N6 1.304(9) . ?
C29 C30 1.518(12) . ?
C30 O1 1.415(9) . ?
C30 C61 1.534(12) . ?
C37 C38 1.381(11) . ?
C37 C42 1.384(14) . ?
C38 F6 1.329(12) . ?
C38 C39 1.387(13) . ?
C39 F7 1.340(10) . ?
C39 C40 1.345(16) . ?
C40 F8 1.357(10) . ?
C40 C41 1.382(14) . ?
C41 F9 1.336(12) . ?
C41 C42 1.391(12) . ?
C42 F10 1.321(10) . ?
C43 C48 1.387(14) . ?
C43 C44 1.405(10) . ?
C44 F11 1.334(12) . ?
C44 C45 1.378(16) . ?
C45 C46 1.329(15) . ?
C45 F12 1.364(9) . ?
C46 F13 1.349(12) . ?
C46 C47 1.399(12) . ?
C47 F14 1.323(13) . ?
C47 C48 1.367(15) . ?
C48 F15 1.355(9) . ?
C49 C54 1.379(13) . ?
C49 C50 1.385(12) . ?
C50 F16 1.333(10) . ?
C50 C51 1.375(10) . ?
C51 F17 1.330(12) . ?
C51 C52 1.378(15) . ?
C52 F18 1.345(9) . ?
C52 C53 1.362(16) . ?
C53 F19 1.328(12) . ?
C53 C54 1.379(12) . ?
C54 F20 1.343(12) . ?
C55 C56 1.356(14) . ?
C55 C60 1.408(11) . ?
C56 F21 1.349(12) . ?
C56 C57 1.414(18) . ?
C57 F22 1.330(14) . ?
C57 C58 1.340(19) . ?
C58 F23 1.336(12) . ?
C58 C59 1.380(17) . ?
C59 C60 1.339(13) . ?
C59 F24 1.352(11) . ?
C60 F25 1.318(11) . ?
C61 C62 1.386(14) . ?
C61 C66 1.416(11) . ?
C62 F26 1.355(10) . ?
C62 C63 1.359(15) . ?
C63 F27 1.335(14) . ?
C63 C64 1.403(16) . ?
C64 C65 1.318(18) . ?
C64 F28 1.364(13) . ?
C65 F29 1.326(11) . ?
C65 C66 1.365(16) . ?
C66 F30 1.303(13) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A F1A 1.313(10) . ?
C32A C33A 1.3900 . ?
C33A F2A 1.301(11) . ?
C33A C34A 1.3900 . ?
C34A F3A 1.313(12) . ?
C34A C35A 1.3900 . ?
C35A F4A 1.284(11) . ?
C35A C36A 1.3900 . ?
C36A F5A 1.228(13) . ?
C31B C32B 1.4294 . ?
C31B C36B 1.5644 . ?
C32B C33B 1.3346 . ?
C32B F1B 1.354(14) . ?
C33B F2B 1.332(12) . ?
C33B C34B 1.3830 . ?
C34B F3B 1.221(10) . ?
C34B C35B 1.6268 . ?
C35B F4B 1.319(11) . ?
C35B C36B 1.4195 . ?
C36B F5B 1.074(12) . ?
C1S Cl1S 1.70(2) . ?
C1S Cl3S 1.74(2) . ?
C1S Cl2S 1.81(2) . ?
C1S H1S 1.0000 . ?
C1S H2S 1.1818 . ?
C2S Cl4S 1.71(2) . ?
C2S Cl6S 1.752(18) . ?
C2S Cl5S 1.80(3) . ?
C2S H2S 1.0000 . ?
Cd1 N1 2.202(6) . ?
Cd1 N3 2.205(7) . ?
Cd1 N2 2.249(5) . ?
Cd1 O1 2.336(5) . ?
Cd1 Cl1 2.578(2) . ?
Cd2 N4 2.204(7) . ?
Cd2 N6 2.207(6) . ?
Cd2 N5 2.250(6) . ?
Cd2 O1 2.300(6) . ?
Cd2 Cl1 2.5731(17) . ?
Cl2S H2S 1.5826 . ?
