#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:39:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179340 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323721.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_4323721
loop_
_publ_author_name
'Randolf D. Köhn'
'Matthias Haufe'
'Gabriele Kociok-Köhn'
'Alexander C. Filippou'
_publ_contact_author
;
        Randolf D. Köhn
        Institut für Anorganische und Analytische Chemie
        Technische Universität Berlin
        Straße des 17. Juni 135
        10623 Berlin
        Bundesrepublik Deutschland
;
_publ_contact_author_email       kociok@wap0203.chem.tu-berlin.de
_publ_contact_author_fax         '049 30 314-22168'
_publ_contact_author_phone       '049 30 314-26203'
_publ_section_title
;
 The Chemistry of 1,3,5-Triazacyclohexane Complexes. 6.1Synthesis and
 Characterization of the Cobalt(II) Methoxide Core {Co3(OMe)4}2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6064
_journal_page_last               6069
_journal_paper_doi               10.1021/ic9704593
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        CH2Cl2
_chemical_formula_moiety
;
 [C22 H57 Co3 N9 O4][B C32 H12 F24]2*(CH2 Cl2)2 
;
_chemical_formula_structural
;
 [{(CH3)3 (C3 H6 N3) Co}3 (O (CH3))4][B (C6 H3 (C F3)2)4]2 *(CH2 Cl2)2
;
_chemical_formula_sum            'C88 H85 B2 Cl4 Co3 F48 N9 O4'
_chemical_formula_weight         2584.86
_chemical_melting_point          423(3)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.710(3)
_cell_length_b                   23.251(3)
_cell_length_c                   18.702(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     5422.3(19)
_computing_cell_refinement       'IPDS (STOE, 1996)'
_computing_data_collection       'IPDS (STOE, 1996)'
_computing_data_reduction        'IPDS (Software 2.65, 1996)'
_computing_molecular_graphics
;
 L.Zsolnai,H.Pritzkow, ZORTEP, ORTEP program for PC,
 Universität Heidelberg 1994
;
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       φ-rotation
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44945
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             2598
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1476
_refine_ls_number_reflns         20990
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_obs          0.0715
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1309P)²+0.0297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2071
_refine_ls_wR_factor_obs         0.1840
_reflns_number_observed          14962
_reflns_number_total             21028
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9704593_2.cif
_cod_data_source_block           rdk21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1309P)^2^+0.0297P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1309P)^2^+0.0297P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5422.6(18)
_cod_database_code               4323721
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.78730(6) 1.08023(3) 0.78004(5) 0.0391(2) Uani 1 d . .
Co2 Co 0.95846(6) 1.08511(3) 0.68679(4) 0.0307(2) Uani 1 d . .
Co3 Co 0.97958(6) 0.99983(3) 0.81180(4) 0.0295(2) Uani 1 d . .
C1 C 0.7212(7) 1.1722(3) 0.8598(5) 0.066(2) Uani 1 d . .
H1A H 0.6632(7) 1.1896(3) 0.8812(5) 0.080 Uiso 1 calc R .
H1B H 0.7867(7) 1.1958(3) 0.8741(5) 0.080 Uiso 1 calc R .
N1 N 0.7415(5) 1.1127(3) 0.8859(4) 0.061(2) Uani 1 d . .
C10 C 0.7928(10) 1.1107(6) 0.9620(5) 0.096(4) Uani 1 d . .
H10A H 0.8604(10) 1.1321(6) 0.9691(5) 0.080 Uiso 1 calc R .
H10B H 0.8072(10) 1.0706(6) 0.9769(5) 0.080 Uiso 1 calc R .
H10C H 0.7454(10) 1.1281(6) 0.9916(5) 0.080 Uiso 1 calc R .
C2 C 0.6434(7) 1.0833(4) 0.8692(6) 0.072(2) Uani 1 d . .
H2A H 0.5883(7) 1.1037(4) 0.8905(6) 0.080 Uiso 1 calc R .
H2B H 0.6514(7) 1.0439(4) 0.8894(6) 0.080 Uiso 1 calc R .
N2 N 0.6113(5) 1.0812(3) 0.7905(6) 0.086(3) Uani 1 d . .
C20 C 0.5205(8) 1.0415(6) 0.7622(10) 0.133(6) Uani 1 d . .
H20A H 0.5045(8) 1.0429(6) 0.7089(10) 0.080 Uiso 1 calc R .
H20B H 0.4570(8) 1.0534(6) 0.7810(10) 0.080 Uiso 1 calc R .
H20C H 0.5402(8) 1.0022(6) 0.7783(10) 0.080 Uiso 1 calc R .
C3 C 0.5889(8) 1.1394(5) 0.7598(7) 0.094(4) Uani 1 d . .
H3A H 0.5672(8) 1.1379(5) 0.7061(7) 0.080 Uiso 1 calc R .
H3B H 0.5314(8) 1.1582(5) 0.7802(7) 0.080 Uiso 1 calc R .
N3 N 0.6902(6) 1.1698(3) 0.7815(4) 0.069(2) Uani 1 d . .
C30 C 0.6854(12) 1.2271(4) 0.7455(7) 0.113(4) Uani 1 d . .
H30A H 0.6639(12) 1.2222(4) 0.6926(7) 0.080 Uiso 1 calc R .
H30B H 0.7562(12) 1.2453(4) 0.7568(7) 0.080 Uiso 1 calc R .
H30C H 0.6329(12) 1.2514(4) 0.7632(7) 0.080 Uiso 1 calc R .
O2 O 0.8232(3) 0.9998(2) 0.8073(2) 0.0399(9) Uani 1 d . .
C21 C 0.7607(8) 0.9536(4) 0.7752(6) 0.082(3) Uani 1 d . .
H21A H 0.7922(8) 0.9174(4) 0.7963(6) 0.080 Uiso 1 calc R .
H21B H 0.7587(8) 0.9535(4) 0.7226(6) 0.080 Uiso 1 calc R .
H21C H 0.6877(8) 0.9573(4) 0.7844(6) 0.080 Uiso 1 calc R .
O4 O 0.9551(3) 1.0887(2) 0.7981(2) 0.0335(8) Uani 1 d . .
C41 C 1.0122(7) 1.1284(3) 0.8466(4) 0.060(2) Uani 1 d . .
H41A H 0.9980(7) 1.1216(3) 0.8955(4) 0.080 Uiso 1 calc R .
H41B H 0.9898(7) 1.1675(3) 0.8308(4) 0.080 Uiso 1 calc R .
H41C H 1.0892(7) 1.1240(3) 0.8474(4) 0.080 Uiso 1 calc R .
O3 O 0.8024(3) 1.0870(2) 0.6783(2) 0.0470(10) Uani 1 d . .
C31 C 0.7190(7) 1.0852(4) 0.6164(5) 0.071(2) Uani 1 d . .
H31A H 0.7492(7) 1.0896(4) 0.5723(5) 0.080 Uiso 1 calc R .
H31B H 0.6683(7) 1.1165(4) 0.6190(5) 0.080 Uiso 1 calc R .
H31C H 0.6817(7) 1.0482(4) 0.6148(5) 0.080 Uiso 1 calc R .
C4 C 1.1119(6) 1.0970(4) 0.6015(5) 0.060(2) Uani 1 d . .
H4A H 1.1412(6) 1.0576(4) 0.6009(5) 0.080 Uiso 1 calc R .
H4B H 1.1485(6) 1.1222(4) 0.5712(5) 0.080 Uiso 1 calc R .
N4 N 1.1276(5) 1.1188(3) 0.6762(4) 0.059(2) Uani 1 d . .
C40 C 1.2345(7) 1.1112(7) 0.7152(6) 0.106(4) Uani 1 d . .
H40A H 1.2407(7) 1.1265(7) 0.7647(6) 0.080 Uiso 1 calc R .
H40B H 1.2842(7) 1.1318(7) 0.6902(6) 0.080 Uiso 1 calc R .
H40C H 1.2523(7) 1.0702(7) 0.7176(6) 0.080 Uiso 1 calc R .
C5 C 1.0900(9) 1.1787(4) 0.6737(6) 0.088(3) Uani 1 d . .
H5A H 1.1051(9) 1.1962(4) 0.7228(6) 0.080 Uiso 1 calc R .
H5B H 1.1252(9) 1.2020(4) 0.6407(6) 0.080 Uiso 1 calc R .
N5 N 0.9739(6) 1.1750(3) 0.6458(5) 0.070(2) Uani 1 d . .
C50 C 0.9187(12) 1.2279(4) 0.6508(10) 0.139(6) Uani 1 d . .
H50A H 0.8420(12) 1.2225(4) 0.6314(10) 0.080 Uiso 1 calc R .
H50B H 0.9471(12) 1.2575(4) 0.6224(10) 0.080 Uiso 1 calc R .
H50C H 0.9291(12) 1.2399(4) 0.7019(10) 0.080 Uiso 1 calc R .
C6 C 0.9535(8) 1.1544(4) 0.5687(5) 0.071(3) Uani 1 d . .
H6A H 0.8758(8) 1.1547(4) 0.5475(5) 0.080 Uiso 1 calc R .
H6B H 0.9913(8) 1.1788(4) 0.5383(5) 0.080 Uiso 1 calc R .
N6 N 0.9948(5) 1.0970(3) 0.5734(3) 0.055(2) Uani 1 d . .
C60 C 0.9671(11) 1.0685(5) 0.5031(5) 0.100(4) Uani 1 d . .
H60A H 0.9958(11) 1.0293(5) 0.5070(5) 0.080 Uiso 1 calc R .
H60B H 0.9980(11) 1.0900(5) 0.4670(5) 0.080 Uiso 1 calc R .
H60C H 0.8889(11) 1.0672(5) 0.4877(5) 0.080 Uiso 1 calc R .
C7 C 1.1416(6) 0.9190(3) 0.8468(4) 0.056(2) Uani 1 d . .
H7A H 1.1858(6) 0.8942(3) 0.8839(4) 0.080 Uiso 1 calc R .
H7B H 1.1605(6) 0.9109(3) 0.7988(4) 0.080 Uiso 1 calc R .
N7 N 1.0256(5) 0.9082(2) 0.8441(3) 0.0477(14) Uani 1 d . .
C70 C 0.9903(8) 0.8513(3) 0.8155(6) 0.069(2) Uani 1 d . .
H70A H 1.0081(8) 0.8464(3) 0.7671(6) 0.080 Uiso 1 calc R .
H70B H 0.9126(8) 0.8478(3) 0.8117(6) 0.080 Uiso 1 calc R .
H70C H 1.0266(8) 0.8215(3) 0.8484(6) 0.080 Uiso 1 calc R .
C8 C 1.0005(7) 0.9172(3) 0.9164(4) 0.052(2) Uani 1 d . .
H8A H 1.0451(7) 0.8920(3) 0.9528(4) 0.080 Uiso 1 calc R .
H8B H 0.9240(7) 0.9089(3) 0.9159(4) 0.080 Uiso 1 calc R .
N8 N 1.0245(5) 0.9781(3) 0.9338(3) 0.0525(15) Uani 1 d . .
C80 C 0.9836(8) 0.9959(5) 0.9987(5) 0.076(2) Uani 1 d . .
H80A H 0.9065(8) 0.9878(5) 0.9912(5) 0.080 Uiso 1 calc R .
H80B H 0.9958(8) 1.0372(5) 1.0069(5) 0.080 Uiso 1 calc R .
H80C H 1.0210(8) 0.9744(5) 1.0412(5) 0.080 Uiso 1 calc R .
C9 C 1.1387(6) 0.9882(3) 0.9391(4) 0.055(2) Uani 1 d . .
H9A H 1.1812(6) 0.9612(3) 0.9742(4) 0.080 Uiso 1 calc R .
H9B H 1.1577(6) 1.0281(3) 0.9555(4) 0.080 Uiso 1 calc R .
N9 N 1.1593(4) 0.9788(2) 0.8655(3) 0.0488(14) Uani 1 d . .
C90 C 1.2671(6) 0.9973(5) 0.8589(6) 0.077(2) Uani 1 d . .
H90A H 1.2765(6) 1.0381(5) 0.8720(6) 0.080 Uiso 1 calc R .
H90B H 1.2764(6) 0.9919(5) 0.8085(6) 0.080 Uiso 1 calc R .
H90C H 1.3205(6) 0.9744(5) 0.8917(6) 0.080 Uiso 1 calc R .
O1 O 1.0029(3) 1.0053(2) 0.7115(2) 0.0356(9) Uani 1 d . .
C11 C 0.9897(9) 0.9622(4) 0.6603(5) 0.073(3) Uani 1 d . .
H11A H 1.0069(9) 0.9769(4) 0.6149(5) 0.080 Uiso 1 calc R .
H11B H 0.9152(9) 0.9489(4) 0.6514(5) 0.080 Uiso 1 calc R .
H11C H 1.0376(9) 0.9301(4) 0.6783(5) 0.080 Uiso 1 calc R .
B1 B 0.6485(5) 0.7322(3) 0.7494(4) 0.0316(14) Uani 1 d . .
C110 C 0.6738(4) 0.6630(2) 0.7405(3) 0.0328(13) Uani 1 d . .
C111 C 0.6880(5) 0.6397(2) 0.6754(4) 0.0378(14) Uani 1 d . .
H111 H 0.6869(5) 0.6649(2) 0.6353(4) 0.080 Uiso 1 calc R .
C112 C 0.7040(5) 0.5812(3) 0.6650(4) 0.048(2) Uani 1 d . .
C113 C 0.7078(6) 0.5443(3) 0.7227(5) 0.052(2) Uani 1 d . .
H113 H 0.7206(6) 0.5044(3) 0.7172(5) 0.080 Uiso 1 calc R .
C114 C 0.6928(5) 0.5658(3) 0.7885(4) 0.047(2) Uani 1 d . .
C115 C 0.6760(5) 0.6238(3) 0.7979(4) 0.044(2) Uani 1 d . .
H115 H 0.6658(5) 0.6374(3) 0.8440(4) 0.080 Uiso 1 calc R .
C116 C 0.7182(10) 0.5597(4) 0.5922(7) 0.082(3) Uani 1 d . .
C117 C 0.7004(8) 0.5250(4) 0.8503(6) 0.077(3) Uani 1 d . .
C120 C 0.5177(4) 0.7357(2) 0.7342(3) 0.0294(12) Uani 1 d . .
C121 C 0.4576(4) 0.7353(2) 0.6629(3) 0.0310(12) Uani 1 d . .
H121 H 0.4945(4) 0.7367(2) 0.6233(3) 0.080 Uiso 1 calc R .
C122 C 0.3462(4) 0.7330(3) 0.6479(3) 0.0338(13) Uani 1 d . .
C123 C 0.2894(5) 0.7310(3) 0.7043(3) 0.0391(14) Uani 1 d . .
H123 H 0.2132(5) 0.7296(3) 0.6938(3) 0.080 Uiso 1 calc R .
C124 C 0.3448(4) 0.7311(3) 0.7764(3) 0.0400(14) Uani 1 d D .
C125 C 0.4582(4) 0.7336(3) 0.7892(4) 0.0351(13) Uani 1 d . .
H125 H 0.4959(4) 0.7339(3) 0.8383(4) 0.080 Uiso 1 calc R .
C126 C 0.2871(5) 0.7337(3) 0.5711(4) 0.046(2) Uani 1 d . .
C127 C 0.2861(4) 0.7323(3) 0.8353(3) 0.061(2) Uani 1 d D .
C130 C 0.7038(5) 0.7572(3) 0.8290(3) 0.0376(14) Uani 1 d . .
C131 C 0.7994(5) 0.7341(3) 0.8706(4) 0.0406(14) Uani 1 d . .
H131 H 0.8307(5) 0.7012(3) 0.8530(4) 0.080 Uiso 1 calc R .
C132 C 0.8480(6) 0.7580(4) 0.9358(4) 0.058(2) Uani 1 d . .
C133 C 0.8073(6) 0.8040(3) 0.9644(4) 0.049(2) Uani 1 d . .
H133 H 0.8399(6) 0.8185(3) 1.0110(4) 0.080 Uiso 1 calc R .
C134 C 0.7136(6) 0.8307(3) 0.9230(4) 0.048(2) Uani 1 d . .
C135 C 0.6657(5) 0.8063(3) 0.8577(3) 0.0373(14) Uani 1 d . .
H135 H 0.6030(5) 0.8240(3) 0.8308(3) 0.080 Uiso 1 calc R .
C136 C 0.9524(8) 0.7304(5) 0.9770(6) 0.087(3) Uani 1 d . .
C137 C 0.6663(8) 0.8818(4) 0.9525(5) 0.066(2) Uani 1 d . .
C140 C 0.7010(4) 0.7691(2) 0.6915(3) 0.0323(13) Uani 1 d . .
C141 C 0.8046(5) 0.7565(2) 0.6783(4) 0.0352(13) Uani 1 d . .
H141 H 0.8420(5) 0.7247(2) 0.7030(4) 0.080 Uiso 1 calc R .
C142 C 0.8535(5) 0.7873(3) 0.6323(4) 0.043(2) Uani 1 d . .
C143 C 0.8025(5) 0.8352(3) 0.5962(4) 0.045(2) Uani 1 d . .
H143 H 0.8354(5) 0.8568(3) 0.5635(4) 0.080 Uiso 1 calc R .
C144 C 0.7035(5) 0.8502(3) 0.6093(4) 0.0400(14) Uani 1 d . .
C145 C 0.6547(5) 0.8188(2) 0.6563(3) 0.0336(13) Uani 1 d . .
H145 H 0.5872(5) 0.8314(2) 0.6651(3) 0.080 Uiso 1 calc R .
C146 C 0.9613(6) 0.7689(4) 0.6195(6) 0.065(2) Uani 1 d . .
C147 C 0.6487(7) 0.9007(4) 0.5680(5) 0.062(2) Uani 1 d . .
F11 F 0.7730(15) 0.5163(7) 0.5942(8) 0.098(7) Uani 0.61(4) d P 1
F12 F 0.6187(23) 0.5428(22) 0.5503(17) 0.203(16) Uani 0.61(4) d P 1
F13 F 0.7563(28) 0.5966(5) 0.5510(10) 0.122(10) Uani 0.61(4) d P 1
F11A F 0.7110(71) 0.5057(12) 0.5847(26) 0.232(30) Uani 0.39(4) d P 2
F12A F 0.6433(35) 0.5777(11) 0.5400(11) 0.105(13) Uani 0.39(4) d P 2
F13A F 0.8191(36) 0.5788(23) 0.5829(20) 0.173(20) Uani 0.39(4) d P 2
F14 F 0.7946(6) 0.5050(4) 0.8748(4) 0.136(3) Uani 1 d . .
F15 F 0.6443(7) 0.4781(3) 0.8348(5) 0.148(3) Uani 1 d . .
F16 F 0.6665(10) 0.5463(3) 0.9067(5) 0.173(5) Uani 1 d . .
F21 F 0.3310(3) 0.7011(2) 0.5270(2) 0.0617(11) Uani 1 d . .
F22 F 0.1868(3) 0.7173(3) 0.5633(3) 0.100(2) Uani 1 d . .
F23 F 0.2836(6) 0.7856(2) 0.5415(3) 0.108(2) Uani 1 d . .
F24 F 0.3349(7) 0.7045(5) 0.8944(4) 0.063(3) Uiso 0.49(2) d PD 1
F25 F 0.2807(10) 0.7899(3) 0.8571(6) 0.094(4) Uiso 0.49(2) d PD 1
F26 F 0.1849(5) 0.7180(5) 0.8175(5) 0.082(4) Uiso 0.49(2) d PD 1
F24A F 0.3453(6) 0.7250(5) 0.9008(3) 0.052(3) Uiso 0.51(2) d PD 2
F25A F 0.2196(8) 0.7751(4) 0.8339(5) 0.082(4) Uiso 0.51(2) d PD 2
F26A F 0.2174(7) 0.6838(4) 0.8267(5) 0.072(4) Uiso 0.51(2) d PD 2
F31 F 0.9694(8) 0.7402(4) 1.0462(4) 0.159(4) Uani 1 d . .
F32 F 0.9420(6) 0.6724(3) 0.9788(4) 0.126(3) Uani 1 d . .
F33 F 1.0301(6) 0.7423(7) 0.9526(8) 0.261(9) Uani 1 d . .
F34 F 0.7266(21) 0.9293(5) 0.9516(16) 0.111(7) Uani 0.62(4) d P 1
F35 F 0.6612(28) 0.8779(7) 1.0217(9) 0.116(9) Uani 0.62(4) d P 1
F36 F 0.5738(14) 0.8974(13) 0.9175(18) 0.158(15) Uani 0.62(4) d P 1
F34A F 0.6686(45) 0.9209(11) 0.9082(22) 0.132(19) Uani 0.38(4) d P 2
F35A F 0.7263(27) 0.8996(20) 1.0168(26) 0.157(25) Uani 0.38(4) d P 2
F36A F 0.5829(28) 0.8705(10) 0.9723(33) 0.131(16) Uani 0.38(4) d P 2
F41 F 1.0324(4) 0.8110(2) 0.6277(3) 0.082(2) Uani 1 d . .
F42 F 0.9544(5) 0.7548(5) 0.5489(5) 0.159(4) Uani 1 d . .
F43 F 1.0042(6) 0.7285(4) 0.6597(7) 0.178(5) Uani 1 d . .
F44 F 0.5445(11) 0.8961(12) 0.5569(21) 0.172(17) Uani 0.52(3) d P 1
F45 F 0.6685(26) 0.9039(10) 0.4990(12) 0.122(10) Uani 0.52(3) d P 1
F46 F 0.6632(43) 0.9480(6) 0.5985(16) 0.202(21) Uani 0.52(3) d P 1
F44A F 0.5764(37) 0.8911(8) 0.5199(20) 0.199(23) Uani 0.48(3) d P 2
F45A F 0.7115(13) 0.9407(8) 0.5518(20) 0.106(12) Uani 0.48(3) d P 2
F46A F 0.6026(31) 0.9317(9) 0.6171(18) 0.162(15) Uani 0.48(3) d P 2
B2 B 0.6563(5) 0.8629(3) 0.2531(4) 0.0330(14) Uani 1 d . .
C210 C 0.5973(4) 0.8369(2) 0.3159(3) 0.0280(11) Uani 1 d . .
C211 C 0.4993(4) 0.8593(2) 0.3279(3) 0.0326(12) Uani 1 d . .
H211 H 0.4712(4) 0.8927(2) 0.3017(3) 0.080 Uiso 1 calc R .
C212 C 0.4427(4) 0.8353(2) 0.3754(3) 0.0321(12) Uani 1 d . .
C213 C 0.4825(5) 0.7875(2) 0.4169(3) 0.0348(13) Uani 1 d . .
H213 H 0.4437(5) 0.7709(2) 0.4504(3) 0.080 Uiso 1 calc R .
C214 C 0.5792(4) 0.7651(2) 0.4082(3) 0.0309(12) Uani 1 d . .
C215 C 0.6343(5) 0.7892(3) 0.3588(3) 0.0344(13) Uani 1 d . .
H215 H 0.7007(5) 0.7725(3) 0.3538(3) 0.080 Uiso 1 calc R .
C216 C 0.3372(5) 0.8601(3) 0.3839(4) 0.044(2) Uani 1 d . .
C217 C 0.6227(5) 0.7128(3) 0.4485(4) 0.0397(14) Uani 1 d . .
C220 C 0.6346(5) 0.9326(3) 0.2435(4) 0.0376(14) Uani 1 d . .
C221 C 0.6252(6) 0.9592(3) 0.1761(5) 0.055(2) Uani 1 d . .
H221 H 0.6262(6) 0.9366(3) 0.1339(5) 0.080 Uiso 1 calc R .
C222 C 0.6142(7) 1.0199(3) 0.1693(4) 0.074(3) Uani 1 d D .
C223 C 0.6147(7) 1.0536(4) 0.2321(6) 0.076(3) Uani 1 d . .
H223 H 0.6054(7) 1.0941(4) 0.2279(6) 0.080 Uiso 1 calc R .
C224 C 0.6285(6) 1.0280(3) 0.2985(6) 0.067(2) Uani 1 d . .
C225 C 0.6384(5) 0.9677(3) 0.3042(4) 0.042(2) Uani 1 d . .
H225 H 0.6479(5) 0.9505(3) 0.3510(4) 0.080 Uiso 1 calc R .
C227 C 0.6329(10) 1.0621(4) 0.3641(7) 0.096(4) Uani 1 d . .
C230 C 0.7875(5) 0.8601(2) 0.2728(3) 0.0336(13) Uani 1 d . .
C231 C 0.8514(5) 0.8574(3) 0.2198(3) 0.0367(13) Uani 1 d . .
H231 H 0.8186(5) 0.8485(3) 0.1710(3) 0.080 Uiso 1 calc R .
C232 C 0.9609(5) 0.8674(3) 0.2362(4) 0.044(2) Uani 1 d . .
C233 C 1.0142(5) 0.8786(3) 0.3084(3) 0.0415(14) Uani 1 d . .
H233 H 1.0894(5) 0.8847(3) 0.3202(3) 0.080 Uiso 1 calc R .
C234 C 0.9527(4) 0.8804(2) 0.3601(3) 0.0309(12) Uani 1 d . .
C235 C 0.8433(4) 0.8702(2) 0.3459(3) 0.0321(12) Uani 1 d . .
H235 H 0.8051(4) 0.8699(2) 0.3848(3) 0.080 Uiso 1 calc R .
C236 C 1.0257(6) 0.8626(5) 0.1778(4) 0.064(2) Uani 1 d . .
C237 C 1.0076(5) 0.8927(4) 0.4378(4) 0.051(2) Uani 1 d . .
C240 C 0.6005(4) 0.8274(3) 0.1798(3) 0.0325(13) Uani 1 d . .
C241 C 0.6433(5) 0.7779(2) 0.1548(3) 0.0333(13) Uani 1 d . .
H241 H 0.7111(5) 0.7646(2) 0.1800(3) 0.080 Uiso 1 calc R .
C242 C 0.5911(5) 0.7472(3) 0.0946(3) 0.0383(14) Uani 1 d . .
C243 C 0.4890(5) 0.7643(3) 0.0586(3) 0.0375(13) Uani 1 d . .
H243 H 0.4521(5) 0.7434(3) 0.0177(3) 0.080 Uiso 1 calc R .
C244 C 0.4432(5) 0.8116(3) 0.0834(4) 0.044(2) Uani 1 d . .
C245 C 0.4974(5) 0.8427(3) 0.1432(3) 0.0406(14) Uani 1 d . .
H245 H 0.4634(5) 0.8752(3) 0.1596(3) 0.080 Uiso 1 calc R .
C246 C 0.6386(5) 0.6949(3) 0.0704(4) 0.045(2) Uani 1 d . .
C247 C 0.3341(7) 0.8316(4) 0.0477(5) 0.071(3) Uani 1 d . .
F51 F 0.2624(3) 0.8202(2) 0.3833(3) 0.0759(15) Uani 1 d . .
F52 F 0.3431(4) 0.8858(3) 0.4486(3) 0.093(2) Uani 1 d . .
F53 F 0.2988(4) 0.8976(2) 0.3355(3) 0.085(2) Uani 1 d . .
F54 F 0.7281(4) 0.7118(2) 0.4684(3) 0.087(2) Uani 1 d . .
F55 F 0.5999(6) 0.6656(2) 0.4098(3) 0.105(2) Uani 1 d . .
F56 F 0.5864(5) 0.7052(2) 0.5096(3) 0.097(2) Uani 1 d . .
C226 C 0.6141(9) 1.0534(5) 0.1071(7) 0.063(6) Uiso 0.43(2) d PD 1
F61 F 0.5418(11) 1.0971(4) 0.0990(7) 0.091(5) Uiso 0.43(2) d PD 1
F62 F 0.5899(12) 1.0201(5) 0.0468(5) 0.081(5) Uiso 0.43(2) d PD 1
F63 F 0.7092(9) 1.0777(7) 0.1055(8) 0.125(7) Uiso 0.43(2) d PD 1
C26 C 0.6047(10) 1.0409(6) 0.0868(10) 0.131(10) Uiso 0.57(2) d PD 2
F61A F 0.5853(12) 1.0964(4) 0.0862(7) 0.129(6) Uiso 0.57(2) d PD 2
F62A F 0.5277(10) 1.0132(5) 0.0450(5) 0.108(4) Uiso 0.57(2) d PD 2
F63A F 0.6978(10) 1.0311(8) 0.0685(8) 0.180(9) Uiso 0.57(2) d PD 2
F64 F 0.5598(5) 1.1027(2) 0.3616(4) 0.110(2) Uani 1 d . .
F65 F 0.7254(6) 1.0939(4) 0.3769(7) 0.179(5) Uani 1 d . .
F66 F 0.6321(8) 1.0360(5) 0.4228(6) 0.153(3) Uiso 1 d . .
F71 F 0.9723(4) 0.8734(3) 0.1124(2) 0.084(2) Uani 1 d . .
F72 F 1.0666(7) 0.8088(4) 0.1751(4) 0.125(3) Uani 1 d . .
F73 F 1.1108(5) 0.8954(5) 0.1901(4) 0.152(4) Uani 1 d . .
F74 F 1.0635(7) 0.8486(4) 0.4690(3) 0.138(3) Uani 1 d . .
F75 F 1.0811(5) 0.9336(4) 0.4407(3) 0.124(3) Uani 1 d . .
F76 F 0.9453(3) 0.9084(2) 0.4808(2) 0.0713(14) Uani 1 d . .
F81 F 0.7455(4) 0.6942(2) 0.0863(4) 0.092(2) Uani 1 d . .
F82 F 0.6181(5) 0.6877(3) -0.0001(3) 0.102(2) Uani 1 d . .
F83 F 0.6123(6) 0.6483(2) 0.1010(5) 0.121(3) Uani 1 d . .
F84 F 0.3367(6) 0.8669(5) -0.0034(6) 0.195(6) Uani 1 d . .
F85 F 0.2715(4) 0.7896(3) 0.0187(4) 0.103(2) Uani 1 d . .
F86 F 0.2799(5) 0.8583(5) 0.0898(5) 0.167(5) Uani 1 d . .
C12 C 0.6868(14) 0.4035(7) 0.3709(9) 0.141(5) Uiso 1 d . .
H12A H 0.6483(14) 0.3821(7) 0.4038(9) 0.080 Uiso 1 calc R .
H12B H 0.7608(14) 0.3883(7) 0.3782(9) 0.080 Uiso 1 calc R .
Cl1 Cl 0.6223(4) 0.3908(2) 0.2794(3) 0.162(2) Uiso 1 d . .
Cl2 Cl 0.6915(5) 0.4750(2) 0.3945(3) 0.177(2) Uiso 1 d . .
C13 C -0.0555(28) 0.0317(9) 0.1887(10) 0.222(15) Uiso 0.735(13) d PD 1
H13A H -0.1273(28) 0.0294(9) 0.1569(10) 0.080 Uiso 0.735(13) calc PR 1
H13B H -0.0095(28) 0.0009(9) 0.1747(10) 0.080 Uiso 0.735(13) calc PR 1
Cl4 Cl -0.0648(10) 0.0256(6) 0.2814(7) 0.253(6) Uiso 0.735(13) d PD 1
C13A C 0.0433(66) 0.1340(43) 0.2696(23) 0.259(53) Uiso 0.265(13) d PD 2
H13C H 0.1147(66) 0.1221(43) 0.2967(23) 0.080 Uiso 0.265(13) calc PR 2
H13D H 0.0342(66) 0.1763(43) 0.2704(23) 0.080 Uiso 0.265(13) calc PR 2
Cl3A Cl -0.0650(23) 0.0944(14) 0.2907(16) 0.212(13) Uiso 0.265(13) d PD 2
Cl3 Cl 0.0044(9) 0.1021(5) 0.1827(6) 0.283(4) Uiso 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'
Co Co 0.2990 0.9730 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
O3 Co1 O2 105.5(2) . . ?
O3 Co1 O4 82.0(2) . . ?
O2 Co1 O4 82.5(2) . . ?
O3 Co1 N2 111.4(3) . . ?
O2 Co1 N2 99.7(2) . . ?
O4 Co1 N2 164.9(3) . . ?
O3 Co1 N1 154.4(2) . . ?
O2 Co1 N1 100.0(2) . . ?
O4 Co1 N1 104.4(2) . . ?
N2 Co1 N1 60.5(3) . . ?
O3 Co1 N3 95.1(2) . . ?
O2 Co1 N3 155.0(2) . . ?
O4 Co1 N3 114.9(2) . . ?
N2 Co1 N3 58.8(3) . . ?
N1 Co1 N3 59.6(2) . . ?
O3 Co1 Co2 39.03(12) . . ?
O2 Co1 Co2 91.64(12) . . ?
O4 Co1 Co2 43.37(11) . . ?
N2 Co1 Co2 150.4(3) . . ?
N1 Co1 Co2 144.2(2) . . ?
N3 Co1 Co2 113.4(2) . . ?
O3 Co1 Co3 90.72(14) . . ?
O2 Co1 Co3 39.52(12) . . ?
O4 Co1 Co3 43.51(11) . . ?
N2 Co1 Co3 138.8(2) . . ?
N1 Co1 Co3 111.2(2) . . ?
N3 Co1 Co3 156.5(2) . . ?
Co2 Co1 Co3 59.89(3) . . ?
O3 Co2 O1 106.2(2) . . ?
O3 Co2 O4 82.2(2) . . ?
O1 Co2 O4 82.2(2) . . ?
O3 Co2 N5 96.1(2) . . ?
O1 Co2 N5 156.4(2) . . ?
O4 Co2 N5 108.8(2) . . ?
O3 Co2 N6 107.9(2) . . ?
O1 Co2 N6 103.4(2) . . ?
O4 Co2 N6 166.1(2) . . ?
N5 Co2 N6 61.4(3) . . ?
O3 Co2 N4 157.1(2) . . ?
O1 Co2 N4 96.3(2) . . ?
O4 Co2 N4 105.5(2) . . ?
N5 Co2 N4 61.0(3) . . ?
N6 Co2 N4 61.5(2) . . ?
O3 Co2 Co3 90.81(14) . . ?
O1 Co2 Co3 39.24(11) . . ?
O4 Co2 Co3 43.59(11) . . ?
N5 Co2 Co3 150.3(2) . . ?
N6 Co2 Co3 142.5(2) . . ?
N4 Co2 Co3 109.8(2) . . ?
O3 Co2 Co1 38.95(13) . . ?
O1 Co2 Co1 91.99(12) . . ?
O4 Co2 Co1 43.64(11) . . ?
N5 Co2 Co1 110.4(2) . . ?
N6 Co2 Co1 146.8(2) . . ?
N4 Co2 Co1 146.5(2) . . ?
Co3 Co2 Co1 60.06(3) . . ?
O1 Co3 O2 107.3(2) . . ?
O1 Co3 O4 82.3(2) . . ?
O2 Co3 O4 82.5(2) . . ?
O1 Co3 N7 103.7(2) . . ?
O2 Co3 N7 102.6(2) . . ?
O4 Co3 N7 170.3(2) . . ?
O1 Co3 N8 155.6(2) . . ?
O2 Co3 N8 95.5(2) . . ?
O4 Co3 N8 109.9(2) . . ?
N7 Co3 N8 61.7(2) . . ?
O1 Co3 N9 96.2(2) . . ?
O2 Co3 N9 154.3(2) . . ?
O4 Co3 N9 111.4(2) . . ?
N7 Co3 N9 60.8(2) . . ?
N8 Co3 N9 59.9(2) . . ?
O1 Co3 Co2 39.46(12) . . ?
O2 Co3 Co2 91.68(13) . . ?
O4 Co3 Co2 43.45(11) . . ?
N7 Co3 Co2 143.2(2) . . ?
N8 Co3 Co2 151.1(2) . . ?
N9 Co3 Co2 113.36(15) . . ?
O1 Co3 Co1 92.17(12) . . ?
O2 Co3 Co1 39.40(13) . . ?
O4 Co3 Co1 43.64(10) . . ?
N7 Co3 Co1 142.0(2) . . ?
N8 Co3 Co1 111.4(2) . . ?
N9 Co3 Co1 152.16(15) . . ?
Co2 Co3 Co1 60.05(3) . . ?
N3 C1 N1 107.3(7) . . ?
C2 N1 C10 114.6(8) . . ?
C2 N1 C1 107.0(7) . . ?
C10 N1 C1 111.9(8) . . ?
C2 N1 Co1 90.6(5) . . ?
C10 N1 Co1 134.2(6) . . ?
C1 N1 Co1 94.6(4) . . ?
N1 C2 N2 107.8(7) . . ?
C2 N2 C3 110.9(9) . . ?
C2 N2 C20 115.2(10) . . ?
C3 N2 C20 110.6(9) . . ?
C2 N2 Co1 90.0(4) . . ?
C3 N2 Co1 95.4(5) . . ?
C20 N2 Co1 131.9(8) . . ?
N3 C3 N2 104.2(7) . . ?
C1 N3 C3 110.7(8) . . ?
C1 N3 C30 113.9(8) . . ?
C3 N3 C30 110.7(8) . . ?
C1 N3 Co1 90.2(4) . . ?
C3 N3 Co1 90.2(5) . . ?
C30 N3 Co1 137.7(7) . . ?
C21 O2 Co1 122.3(6) . . ?
C21 O2 Co3 120.0(5) . . ?
Co1 O2 Co3 101.1(2) . . ?
C41 O4 Co2 124.3(4) . . ?
C41 O4 Co3 121.7(4) . . ?
Co2 O4 Co3 93.0(2) . . ?
C41 O4 Co1 123.4(5) . . ?
Co2 O4 Co1 93.0(2) . . ?
Co3 O4 Co1 92.9(2) . . ?
C31 O3 Co1 126.6(5) . . ?
C31 O3 Co2 130.8(5) . . ?
Co1 O3 Co2 102.0(2) . . ?
N4 C4 N6 106.3(6) . . ?
C40 N4 C4 112.7(8) . . ?
C40 N4 C5 114.0(9) . . ?
C4 N4 C5 108.3(7) . . ?
C40 N4 Co2 136.0(6) . . ?
C4 N4 Co2 90.4(4) . . ?
C5 N4 Co2 91.2(5) . . ?
N5 C5 N4 104.7(7) . . ?
C50 N5 C5 113.6(9) . . ?
C50 N5 C6 110.1(10) . . ?
C5 N5 C6 109.6(7) . . ?
C50 N5 Co2 134.6(7) . . ?
C5 N5 Co2 94.7(5) . . ?
C6 N5 Co2 91.2(4) . . ?
N6 C6 N5 104.2(6) . . ?
C6 N6 C60 110.3(8) . . ?
C6 N6 C4 110.7(7) . . ?
C60 N6 C4 111.8(8) . . ?
C6 N6 Co2 91.9(5) . . ?
C60 N6 Co2 137.1(6) . . ?
C4 N6 Co2 92.4(4) . . ?
N9 C7 N7 106.2(5) . . ?
C8 N7 C70 111.2(6) . . ?
C8 N7 C7 109.7(6) . . ?
C70 N7 C7 113.4(6) . . ?
C8 N7 Co3 91.1(4) . . ?
C70 N7 Co3 135.1(5) . . ?
C7 N7 Co3 93.0(4) . . ?
N7 C8 N8 105.6(5) . . ?
C9 N8 C80 114.0(6) . . ?
C9 N8 C8 109.4(6) . . ?
C80 N8 C8 111.2(7) . . ?
C9 N8 Co3 94.9(4) . . ?
C80 N8 Co3 134.4(5) . . ?
C8 N8 Co3 89.5(4) . . ?
N8 C9 N9 105.6(5) . . ?
C7 N9 C90 111.6(7) . . ?
C7 N9 C9 108.9(6) . . ?
C90 N9 C9 112.1(6) . . ?
C7 N9 Co3 90.2(4) . . ?
C90 N9 Co3 138.3(5) . . ?
C9 N9 Co3 92.0(4) . . ?
C11 O1 Co3 126.8(5) . . ?
C11 O1 Co2 122.3(5) . . ?
Co3 O1 Co2 101.3(2) . . ?
C140 B1 C130 105.1(5) . . ?
C140 B1 C120 113.1(5) . . ?
C130 B1 C120 112.8(5) . . ?
C140 B1 C110 109.5(5) . . ?
C130 B1 C110 112.5(5) . . ?
C120 B1 C110 104.0(5) . . ?
C111 C110 C115 115.7(6) . . ?
C111 C110 B1 122.3(5) . . ?
C115 C110 B1 122.0(6) . . ?
C110 C111 C112 123.8(6) . . ?
C113 C112 C111 119.0(7) . . ?
C113 C112 C116 121.0(7) . . ?
C111 C112 C116 120.0(7) . . ?
C112 C113 C114 119.1(6) . . ?
C113 C114 C115 121.3(6) . . ?
C113 C114 C117 117.7(7) . . ?
C115 C114 C117 120.9(8) . . ?
C114 C115 C110 121.2(7) . . ?
F11A C116 F12A 102.1(33) . . ?
F11 C116 F13 106.6(14) . . ?
F11A C116 F13A 110.4(34) . . ?
F12A C116 F13A 111.2(25) . . ?
F11 C116 F12 103.4(16) . . ?
F13 C116 F12 104.4(21) . . ?
F11 C116 C112 114.7(12) . . ?
F11A C116 C112 114.6(22) . . ?
F12A C116 C112 112.3(12) . . ?
F13 C116 C112 116.2(10) . . ?
F13A C116 C112 106.4(14) . . ?
F12 C116 C112 110.3(14) . . ?
F14 C117 F15 102.1(8) . . ?
F14 C117 F16 106.3(10) . . ?
F15 C117 F16 104.2(10) . . ?
F14 C117 C114 115.1(8) . . ?
F15 C117 C114 114.3(9) . . ?
F16 C117 C114 113.7(8) . . ?
C125 C120 C121 115.5(5) . . ?
C125 C120 B1 123.3(5) . . ?
C121 C120 B1 120.9(5) . . ?
C122 C121 C120 122.5(5) . . ?
C123 C122 C121 120.4(5) . . ?
C123 C122 C126 119.6(5) . . ?
C121 C122 C126 119.9(6) . . ?
C122 C123 C124 119.6(5) . . ?
C123 C124 C125 118.1(5) . . ?
C123 C124 C127 119.9(5) . . ?
C125 C124 C127 122.0(5) . . ?
C120 C125 C124 123.9(6) . . ?
F22 C126 F21 106.4(6) . . ?
F22 C126 F23 105.5(7) . . ?
F21 C126 F23 104.3(6) . . ?
F22 C126 C122 113.7(6) . . ?
F21 C126 C122 113.6(5) . . ?
F23 C126 C122 112.6(6) . . ?
F25A C127 F24A 111.6(6) . . ?
F26 C127 F24 111.6(7) . . ?
F26 C127 F25 102.4(6) . . ?
F24 C127 F25 105.3(6) . . ?
F25A C127 F26A 102.9(6) . . ?
F24A C127 F26A 103.5(6) . . ?
F25A C127 C124 115.3(6) . . ?
F26 C127 C124 115.4(6) . . ?
F24A C127 C124 114.8(5) . . ?
F24 C127 C124 113.5(6) . . ?
F25 C127 C124 107.4(6) . . ?
F26A C127 C124 107.3(5) . . ?
C135 C130 C131 115.2(6) . . ?
C135 C130 B1 121.8(5) . . ?
C131 C130 B1 122.7(6) . . ?
C132 C131 C130 121.6(7) . . ?
C133 C132 C131 122.3(7) . . ?
C133 C132 C136 119.6(8) . . ?
C131 C132 C136 118.1(8) . . ?
C132 C133 C134 118.3(6) . . ?
C135 C134 C133 118.7(7) . . ?
C135 C134 C137 121.3(7) . . ?
C133 C134 C137 120.0(7) . . ?
C134 C135 C130 123.7(6) . . ?
F33 C136 F31 110.6(11) . . ?
F33 C136 F32 109.2(13) . . ?
F31 C136 F32 98.5(9) . . ?
F33 C136 C132 114.1(9) . . ?
F31 C136 C132 112.9(11) . . ?
F32 C136 C132 110.4(7) . . ?
F36A C137 F34A 119.9(25) . . ?
F36 C137 F35 108.0(15) . . ?
F36 C137 F34 103.2(16) . . ?
F35 C137 F34 101.9(12) . . ?
F36A C137 F35A 99.9(26) . . ?
F34A C137 F35A 106.7(24) . . ?
F36A C137 C134 112.3(14) . . ?
F34A C137 C134 106.0(13) . . ?
F36 C137 C134 115.7(8) . . ?
F35 C137 C134 114.4(10) . . ?
F34 C137 C134 112.2(10) . . ?
F35A C137 C134 112.0(13) . . ?
C145 C140 C141 114.2(5) . . ?
C145 C140 B1 124.1(5) . . ?
C141 C140 B1 121.4(5) . . ?
C142 C141 C140 123.7(6) . . ?
C141 C142 C143 120.0(6) . . ?
C141 C142 C146 119.7(6) . . ?
C143 C142 C146 120.3(6) . . ?
C144 C143 C142 118.2(6) . . ?
C143 C144 C145 121.3(6) . . ?
C143 C144 C147 117.2(6) . . ?
C145 C144 C147 121.4(6) . . ?
C144 C145 C140 122.4(6) . . ?
F43 C146 F41 106.0(8) . . ?
F43 C146 F42 110.0(9) . . ?
F41 C146 F42 102.0(7) . . ?
F43 C146 C142 114.9(7) . . ?
F41 C146 C142 113.4(7) . . ?
F42 C146 C142 109.8(7) . . ?
F44A C147 F45A 112.4(21) . . ?
F46 C147 F44 101.7(24) . . ?
F46 C147 F45 110.4(19) . . ?
F44 C147 F45 102.8(17) . . ?
F44A C147 F46A 103.7(27) . . ?
F45A C147 F46A 98.0(16) . . ?
F44A C147 C144 117.5(12) . . ?
F46 C147 C144 116.4(10) . . ?
F45A C147 C144 115.9(10) . . ?
F44 C147 C144 111.9(10) . . ?
F45 C147 C144 112.3(9) . . ?
F46A C147 C144 106.3(11) . . ?
C210 B2 C230 114.5(5) . . ?
C210 B2 C240 103.3(4) . . ?
C230 B2 C240 115.1(5) . . ?
C210 B2 C220 110.7(5) . . ?
C230 B2 C220 101.8(4) . . ?
C240 B2 C220 111.6(5) . . ?
C215 C210 C211 114.4(5) . . ?
C215 C210 B2 124.0(5) . . ?
C211 C210 B2 121.5(5) . . ?
C212 C211 C210 123.1(5) . . ?
C211 C212 C213 120.6(5) . . ?
C211 C212 C216 120.5(5) . . ?
C213 C212 C216 118.9(5) . . ?
C214 C213 C212 118.1(5) . . ?
C213 C214 C215 120.5(5) . . ?
C213 C214 C217 120.3(5) . . ?
C215 C214 C217 119.0(5) . . ?
C214 C215 C210 123.2(5) . . ?
F53 C216 F51 107.2(6) . . ?
F53 C216 F52 106.3(6) . . ?
F51 C216 F52 103.5(6) . . ?
F53 C216 C212 114.4(6) . . ?
F51 C216 C212 112.6(5) . . ?
F52 C216 C212 111.9(6) . . ?
F55 C217 F54 104.1(6) . . ?
F55 C217 F56 106.7(6) . . ?
F54 C217 F56 105.0(6) . . ?
F55 C217 C214 112.6(5) . . ?
F54 C217 C214 114.6(5) . . ?
F56 C217 C214 113.0(5) . . ?
C225 C220 C221 117.5(6) . . ?
C225 C220 B2 120.7(6) . . ?
C221 C220 B2 121.3(6) . . ?
C220 C221 C222 120.9(8) . . ?
C226 C222 C223 112.5(7) . . ?
C226 C222 C221 127.6(8) . . ?
C223 C222 C221 119.5(6) . . ?
C223 C222 C26 128.4(7) . . ?
C221 C222 C26 112.1(8) . . ?
C224 C223 C222 119.8(8) . . ?
C223 C224 C225 120.0(9) . . ?
C223 C224 C227 120.6(8) . . ?
C225 C224 C227 119.4(9) . . ?
C220 C225 C224 122.3(8) . . ?
F66 C227 F64 104.6(12) . . ?
F66 C227 F65 105.1(10) . . ?
F64 C227 F65 101.3(7) . . ?
F66 C227 C224 117.9(9) . . ?
F64 C227 C224 116.7(9) . . ?
F65 C227 C224 109.6(12) . . ?
C231 C230 C235 115.8(5) . . ?
C231 C230 B2 123.3(5) . . ?
C235 C230 B2 120.1(5) . . ?
C232 C231 C230 122.1(6) . . ?
C231 C232 C233 121.2(6) . . ?
C231 C232 C236 119.9(6) . . ?
C233 C232 C236 118.9(6) . . ?
C234 C233 C232 116.8(6) . . ?
C233 C234 C235 123.6(5) . . ?
C233 C234 C237 117.9(5) . . ?
C235 C234 C237 118.5(5) . . ?
C234 C235 C230 120.3(5) . . ?
F71 C236 F73 108.5(8) . . ?
F71 C236 F72 106.0(8) . . ?
F73 C236 F72 103.5(8) . . ?
F71 C236 C232 114.3(6) . . ?
F73 C236 C232 112.5(7) . . ?
F72 C236 C232 111.3(7) . . ?
F76 C237 F74 106.8(7) . . ?
F76 C237 F75 106.5(7) . . ?
F74 C237 F75 103.0(7) . . ?
F76 C237 C234 115.4(6) . . ?
F74 C237 C234 112.8(6) . . ?
F75 C237 C234 111.4(6) . . ?
C241 C240 C245 115.8(6) . . ?
C241 C240 B2 124.3(5) . . ?
C245 C240 B2 119.5(5) . . ?
C242 C241 C240 122.7(5) . . ?
C241 C242 C243 119.7(6) . . ?
C241 C242 C246 121.1(6) . . ?
C243 C242 C246 119.1(6) . . ?
C244 C243 C242 118.8(6) . . ?
C243 C244 C245 120.8(6) . . ?
C243 C244 C247 121.3(6) . . ?
C245 C244 C247 117.9(6) . . ?
C244 C245 C240 121.9(6) . . ?
F83 C246 F82 108.6(7) . . ?
F83 C246 F81 103.2(6) . . ?
F82 C246 F81 102.6(6) . . ?
F83 C246 C242 113.5(6) . . ?
F82 C246 C242 113.9(6) . . ?
F81 C246 C242 113.9(6) . . ?
F84 C247 F86 104.1(9) . . ?
F84 C247 F85 105.9(8) . . ?
F86 C247 F85 104.8(9) . . ?
F84 C247 C244 112.5(9) . . ?
F86 C247 C244 115.7(7) . . ?
F85 C247 C244 113.0(7) . . ?
F63 C226 F62 106.5(9) . . ?
F63 C226 F61 106.0(9) . . ?
F62 C226 F61 107.2(9) . . ?
F63 C226 C222 113.5(9) . . ?
F62 C226 C222 109.7(9) . . ?
F61 C226 C222 113.6(9) . . ?
F62A C26 F63A 111.6(11) . . ?
F62A C26 F61A 111.3(11) . . ?
F63A C26 F61A 110.2(11) . . ?
F62A C26 C222 109.6(10) . . ?
F63A C26 C222 107.2(10) . . ?
F61A C26 C222 106.8(11) . . ?
Cl2 C12 Cl1 113.3(10) . . ?
Cl4 C13 Cl3 103.9(11) . . ?
Cl3A C13A Cl3 84.0(14) . . ?
C13A Cl3A Cl3 48.1(8) . . ?
C13A Cl3 Cl3A 47.9(7) . . ?
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
Co1 O3 1.956(5) . ?
Co1 O2 1.968(4) . ?
Co1 O4 2.103(4) . ?
Co1 N2 2.283(6) . ?
Co1 N1 2.297(7) . ?
Co1 N3 2.425(6) . ?
Co1 Co2 3.0425(12) . ?
Co1 Co3 3.0428(11) . ?
Co2 O3 1.959(4) . ?
Co2 O1 1.969(4) . ?
Co2 O4 2.092(4) . ?
Co2 N5 2.249(6) . ?
Co2 N6 2.272(6) . ?
Co2 N4 2.332(6) . ?
Co2 Co3 3.0377(11) . ?
Co3 O1 1.959(4) . ?
Co3 O2 1.973(4) . ?
Co3 O4 2.097(4) . ?
Co3 N7 2.261(5) . ?
Co3 N8 2.298(6) . ?
Co3 N9 2.362(6) . ?
C1 N3 1.442(12) . ?
C1 N1 1.473(10) . ?
N1 C2 1.403(12) . ?
N1 C10 1.447(13) . ?
C2 N2 1.450(13) . ?
N2 C3 1.475(12) . ?
N2 C20 1.492(13) . ?
C3 N3 1.456(13) . ?
N3 C30 1.488(11) . ?
O2 C21 1.402(10) . ?
O4 C41 1.396(8) . ?
O3 C31 1.411(9) . ?
C4 N4 1.463(11) . ?
C4 N6 1.480(10) . ?
N4 C40 1.424(11) . ?
N4 C5 1.471(13) . ?
C5 N5 1.469(13) . ?
N5 C50 1.427(11) . ?
N5 C6 1.494(13) . ?
C6 N6 1.432(10) . ?
N6 C60 1.454(12) . ?
C7 N9 1.442(10) . ?
C7 N7 1.486(10) . ?
N7 C8 1.464(10) . ?
N7 C70 1.465(10) . ?
C8 N8 1.472(9) . ?
N8 C9 1.455(10) . ?
N8 C80 1.468(10) . ?
C9 N9 1.467(10) . ?
N9 C90 1.464(10) . ?
O1 C11 1.372(9) . ?
B1 C140 1.624(9) . ?
B1 C130 1.625(9) . ?
B1 C120 1.634(9) . ?
B1 C110 1.654(8) . ?
C110 C111 1.376(9) . ?
C110 C115 1.404(9) . ?
C111 C112 1.395(9) . ?
C112 C113 1.372(10) . ?
C112 C116 1.493(13) . ?
C113 C114 1.376(11) . ?
C114 C115 1.382(10) . ?
C114 C117 1.485(11) . ?
C116 F11 1.222(15) . ?
C116 F11A 1.26(3) . ?
C116 F12A 1.29(3) . ?
C116 F13 1.31(2) . ?
C116 F13A 1.40(3) . ?
C116 F12 1.41(3) . ?
C117 F14 1.283(11) . ?
C117 F15 1.304(12) . ?
C117 F16 1.312(13) . ?
C120 C125 1.391(8) . ?
C120 C121 1.403(8) . ?
C121 C122 1.391(8) . ?
C122 C123 1.390(9) . ?
C122 C126 1.486(9) . ?
C123 C124 1.396(9) . ?
C124 C125 1.415(8) . ?
C124 C127 1.445(7) . ?
C126 F22 1.311(8) . ?
C126 F21 1.320(8) . ?
C126 F23 1.323(9) . ?
C127 F25A 1.303(7) . ?
C127 F26 1.308(7) . ?
C127 F24A 1.318(7) . ?
C127 F24 1.325(7) . ?
C127 F25 1.406(7) . ?
C127 F26A 1.415(7) . ?
C130 C135 1.388(9) . ?
C130 C131 1.417(9) . ?
C131 C132 1.373(10) . ?
C132 C133 1.345(11) . ?
C132 C136 1.538(11) . ?
C133 C134 1.431(11) . ?
C134 C135 1.377(9) . ?
C134 C137 1.485(12) . ?
C136 F33 1.198(14) . ?
C136 F31 1.291(14) . ?
C136 F32 1.358(12) . ?
C137 F36A 1.22(2) . ?
C137 F34A 1.23(2) . ?
C137 F36 1.28(2) . ?
C137 F35 1.311(15) . ?
C137 F34 1.35(2) . ?
C137 F35A 1.36(2) . ?
C140 C145 1.402(8) . ?
C140 C141 1.417(8) . ?
C141 C142 1.359(9) . ?
C142 C143 1.395(10) . ?
C142 C146 1.497(10) . ?
C143 C144 1.373(10) . ?
C144 C145 1.379(9) . ?
C144 C147 1.499(10) . ?
C146 F43 1.261(11) . ?
C146 F41 1.321(9) . ?
C146 F42 1.347(12) . ?
C147 F44A 1.18(2) . ?
C147 F46 1.24(2) . ?
C147 F45A 1.30(2) . ?
C147 F44 1.31(2) . ?
C147 F45 1.36(2) . ?
C147 F46A 1.38(2) . ?
B2 C210 1.626(9) . ?
B2 C230 1.639(9) . ?
B2 C240 1.640(9) . ?
B2 C220 1.647(9) . ?
C210 C215 1.397(8) . ?
C210 C211 1.408(8) . ?
C211 C212 1.365(8) . ?
C212 C213 1.395(8) . ?
C212 C216 1.497(8) . ?
C213 C214 1.373(8) . ?
C214 C215 1.381(8) . ?
C214 C217 1.482(8) . ?
C216 F53 1.282(8) . ?
C216 F51 1.328(8) . ?
C216 F52 1.339(9) . ?
C217 F55 1.315(8) . ?
C217 F54 1.319(8) . ?
C217 F56 1.325(8) . ?
C220 C225 1.390(10) . ?
C220 C221 1.390(10) . ?
C221 C222 1.422(10) . ?
C222 C226 1.399(14) . ?
C222 C223 1.410(13) . ?
C222 C26 1.60(2) . ?
C223 C224 1.357(14) . ?
C224 C225 1.409(9) . ?
C224 C227 1.454(15) . ?
C227 F66 1.258(15) . ?
C227 F64 1.319(11) . ?
C227 F65 1.370(14) . ?
C230 C231 1.398(8) . ?
C230 C235 1.432(8) . ?
C231 C232 1.385(9) . ?
C232 C233 1.413(9) . ?
C232 C236 1.495(10) . ?
C233 C234 1.357(9) . ?
C234 C235 1.384(8) . ?
C234 C237 1.513(8) . ?
C236 F71 1.302(9) . ?
C236 F73 1.307(9) . ?
C236 F72 1.359(12) . ?
C237 F76 1.285(8) . ?
C237 F74 1.318(10) . ?
C237 F75 1.327(9) . ?
C240 C241 1.391(9) . ?
C240 C245 1.401(8) . ?
C241 C242 1.390(9) . ?
C242 C243 1.399(9) . ?
C242 C246 1.466(9) . ?
C243 C244 1.365(9) . ?
C244 C245 1.397(9) . ?
C244 C247 1.493(9) . ?
C246 F83 1.300(9) . ?
C246 F82 1.303(9) . ?
C246 F81 1.333(8) . ?
C247 F84 1.265(12) . ?
C247 F86 1.300(11) . ?
C247 F85 1.309(10) . ?
C226 F63 1.340(9) . ?
C226 F62 1.353(10) . ?
C226 F61 1.358(9) . ?
C26 F62A 1.299(10) . ?
C26 F63A 1.313(10) . ?
C26 F61A 1.313(10) . ?
C12 Cl2 1.72(2) . ?
C12 Cl1 1.77(2) . ?
C13 Cl4 1.764(10) . ?
C13 Cl3 1.818(10) . ?
C13A Cl3A 1.763(10) . ?
C13A Cl3 1.768(10) . ?
Cl3A Cl3 2.36(3) . ?
