#------------------------------------------------------------------------------
#$Date: 2025-09-30 05:07:14 +0300 (Tue, 30 Sep 2025) $
#$Revision: 302308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/09/7250914.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_7250914
loop_
_publ_author_name
'Soejima, Keita'
'Sekine, Yoshihiro'
'Miyake, Kanta'
'Kiba, Kota'
'Yamaguchi, Yuito'
'Zenno, Hikaru'
'Hayami, Shinya'
_publ_section_title
;
 Observation of spin-crossover behaviour in Co(ii)-terpyridine complexes
 possessing π-conjugated substations
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              35892
_journal_page_last               35898
_journal_paper_doi               10.1039/D4RA08657K
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         '2(C46 H30 Co N6), 4(B F4), H2 O, C H4 O, O'
_chemical_formula_sum            'C93 H66 B4 Co2 F16 N12 O3'
_chemical_formula_weight         1864.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-12-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-12-05 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.318(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8745(15)
_cell_length_b                   41.277(7)
_cell_length_c                   23.237(4)
_cell_measurement_reflns_used    6030
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2660
_cell_measurement_theta_min      2.2200
_cell_volume                     8422(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.35
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            65413
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.086
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.8289
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 5636 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         19220
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0932P)²+0.4367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1731
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                15837
_reflns_number_total             19220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra08657k2.cif
_cod_data_source_block           shelxl
_cod_database_code               7250914
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.828
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H93C-H15
 1.9 with sigma of 0.02
 H15-H93C
 2.2 with sigma of 0.02
3. Others
 Fixed Sof: F4(0.5) F16(0.5) F18(0.5) F5(0.5)
4.a Free rotating group:
 O4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C30(H30), C32(H32),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C35(H35), C36(H36),
 C37(H37), C38(H38), C27(H27), C24(H24), C25(H25), C26(H26), C84(H84), C83(H83),
  C82(H82), C81(H81), C78(H78), C76(H76), C73(H73), C72(H72), C71(H71),
 C70(H70), C92(H92), C91(H91), C90(H90), C89(H89), C88(H88), C47(H47), C48(H48),
  C49(H49), C50(H50), C53(H53), C55(H55), C58(H58), C59(H59), C60(H60),
 C61(H61), C69(H69), C68(H68), C67(H67), C66(H66), C65(H65)
4.c Idealised Me refined as rotating group:
 C93(H93A,H93B,H93C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.42228(7) -0.18053(2) -0.29597(3) 0.03676(18) Uani 1 1 d . . . . .
Co2 Co -0.76666(8) -0.43665(2) -0.30591(3) 0.03923(19) Uani 1 1 d . . . . .
F10 F -1.0321(6) -0.09435(14) -0.2240(3) 0.0886(16) Uani 1 1 d . . . . .
F11 F -0.8231(8) -0.06994(17) -0.1886(4) 0.132(3) Uani 1 1 d . . . . .
F12 F -0.8338(8) -0.1004(2) -0.2718(3) 0.123(3) Uani 1 1 d . . . . .
F13 F -0.8182(15) -0.1212(2) -0.1853(3) 0.189(5) Uani 1 1 d . . . . .
F6 F -0.3621(7) -0.48699(11) -0.4983(3) 0.0911(18) Uani 1 1 d . . . . .
F7 F -0.4688(9) -0.51309(19) -0.4296(4) 0.127(3) Uani 1 1 d . . . . .
F8 F -0.3833(7) -0.54111(11) -0.4990(2) 0.0767(14) Uani 1 1 d . . . . .
F9 F -0.2209(7) -0.51705(16) -0.4300(3) 0.113(3) Uani 1 1 d . . . . .
F14 F -1.1008(9) -0.31817(15) -0.1548(3) 0.111(2) Uani 1 1 d . . . . .
F17 F -1.1652(17) -0.3600(2) -0.1013(4) 0.192(5) Uani 1 1 d . . . . .
F1 F -0.8485(5) -0.32978(10) -0.3722(2) 0.0641(11) Uani 1 1 d . . . . .
F2 F -1.0846(6) -0.33529(11) -0.4250(3) 0.102(2) Uani 1 1 d . . . . .
F3 F -0.9902(8) -0.28674(11) -0.4011(4) 0.120(3) Uani 1 1 d . . . . .
F4 F -1.0292(17) -0.3074(5) -0.3297(7) 0.123(5) Uani 0.5 1 d . . P . .
F16 F -1.1142(18) -0.3171(5) -0.0634(5) 0.129(6) Uani 0.5 1 d . . P . .
F18 F -1.3238(14) -0.3453(5) -0.1574(6) 0.128(6) Uani 0.5 1 d . . P . .
F15 F -1.2963(15) -0.3089(3) -0.1071(8) 0.253(8) Uani 1 1 d . . . . .
F5 F -1.0721(12) -0.3329(3) -0.3389(5) 0.082(3) Uani 0.5 1 d . . P . .
O4 O -0.2707(8) -0.29900(17) -0.2705(3) 0.0802(17) Uani 1 1 d G . . . .
H4A H -0.1887 -0.2872 -0.2671 0.120 Uiso 1 1 d G U . . .
H4B H -0.2616 -0.3104 -0.2386 0.120 Uiso 1 1 d G U . . .
O1 O -0.8039(17) -0.2400(4) -0.4930(6) 0.177(5) Uani 1 1 d . . . . .
H1A H -0.8236 -0.2404 -0.4588 0.265 Uiso 1 1 calc R U . . .
N2 N -0.4086(5) -0.14128(13) -0.2547(2) 0.0391(10) Uani 1 1 d . . . . .
N1 N -0.5313(6) -0.15033(12) -0.3589(2) 0.0398(11) Uani 1 1 d . . . . .
N3 N -0.3079(6) -0.19645(13) -0.2179(2) 0.0447(12) Uani 1 1 d . . . . .
N5 N -0.4388(5) -0.22042(11) -0.3375(2) 0.0361(10) Uani 1 1 d . . . . .
N4 N -0.2188(6) -0.17909(11) -0.3327(2) 0.0393(11) Uani 1 1 d . . . . .
N6 N -0.6293(6) -0.19770(12) -0.2746(2) 0.0402(11) Uani 1 1 d . . . . .
N11 N -0.7726(6) -0.48113(13) -0.3287(2) 0.0428(11) Uani 1 1 d . . . . .
N12 N -0.6458(6) -0.45771(13) -0.2307(2) 0.0444(12) Uani 1 1 d . . . . .
N10 N -0.8921(5) -0.43289(11) -0.3895(2) 0.0389(11) Uani 1 1 d . . . . .
N9 N -0.5689(5) -0.42287(11) -0.3364(2) 0.0362(10) Uani 1 1 d . . . . .
N8 N -0.7517(6) -0.39344(13) -0.2796(2) 0.0403(11) Uani 1 1 d . . . . .
N7 N -0.9654(6) -0.43383(14) -0.2696(2) 0.0486(14) Uani 1 1 d . . . . .
C1 C -0.2595(8) -0.22663(18) -0.2042(3) 0.0554(17) Uani 1 1 d . . . . .
H1 H -0.2782 -0.2433 -0.2326 0.066 Uiso 1 1 calc R U . . .
C2 C -0.1823(12) -0.2341(2) -0.1493(4) 0.081(3) Uani 1 1 d . . . . .
H2 H -0.1501 -0.2556 -0.1401 0.097 Uiso 1 1 calc R U . . .
C3 C -0.1534(15) -0.2102(3) -0.1088(4) 0.105(4) Uani 1 1 d . . . . .
H3 H -0.0991 -0.2149 -0.0714 0.126 Uiso 1 1 calc R U . . .
C4 C -0.2040(11) -0.1789(2) -0.1226(4) 0.073(2) Uani 1 1 d . . . . .
H4 H -0.1872 -0.1621 -0.0944 0.088 Uiso 1 1 calc R U . . .
C5 C -0.2792(8) -0.17247(18) -0.1779(3) 0.0508(16) Uani 1 1 d . . . . .
C6 C -0.3407(7) -0.14084(16) -0.1983(3) 0.0458(14) Uani 1 1 d . . . . .
C7 C -0.3338(8) -0.11295(17) -0.1661(3) 0.0512(15) Uani 1 1 d . . . . .
H7 H -0.2847 -0.1128 -0.1269 0.061 Uiso 1 1 calc R U . . .
C8 C -0.4000(8) -0.08464(17) -0.1916(3) 0.0497(15) Uani 1 1 d . . . . .
C9 C -0.4702(7) -0.08537(15) -0.2490(3) 0.0456(14) Uani 1 1 d . . . . .
H9 H -0.5164 -0.0664 -0.2668 0.055 Uiso 1 1 calc R U . . .
C10 C -0.4720(7) -0.11390(14) -0.2797(3) 0.0418(13) Uani 1 1 d . . . . .
C11 C -0.5402(6) -0.11905(13) -0.3409(3) 0.0366(12) Uani 1 1 d . . . . .
C12 C -0.6038(7) -0.09476(16) -0.3773(3) 0.0446(13) Uani 1 1 d . . . . .
H12 H -0.6086 -0.0731 -0.3637 0.054 Uiso 1 1 calc R U . . .
C13 C -0.6607(8) -0.10270(17) -0.4344(3) 0.0507(15) Uani 1 1 d . . . . .
H13 H -0.7046 -0.0865 -0.4605 0.061 Uiso 1 1 calc R U . . .
C14 C -0.6530(8) -0.13393(19) -0.4526(3) 0.0545(16) Uani 1 1 d . . . . .
H14 H -0.6925 -0.1396 -0.4915 0.065 Uiso 1 1 calc R U . . .
C15 C -0.5869(7) -0.15756(16) -0.4139(3) 0.0430(13) Uani 1 1 d . . . . .
H15 H -0.5814 -0.1793 -0.4270 0.052 Uiso 1 1 calc DR U . . .
C16 C -0.3995(8) -0.05510(17) -0.1585(3) 0.0529(16) Uani 1 1 d . . . . .
C17 C -0.4032(8) -0.03040(16) -0.1328(3) 0.0513(15) Uani 1 1 d . . . . .
C18 C -0.4090(8) 0.00021(15) -0.1028(3) 0.0486(15) Uani 1 1 d . . . . .
C19 C -0.2850(8) 0.01115(16) -0.0645(3) 0.0500(15) Uani 1 1 d . . . . .
H19 H -0.1966 -0.0019 -0.0560 0.060 Uiso 1 1 calc R U . . .
C20 C -0.2910(8) 0.04130(18) -0.0388(3) 0.0554(17) Uani 1 1 d . . . . .
H20 H -0.2055 0.0490 -0.0130 0.067 Uiso 1 1 calc R U . . .
C21 C -0.4206(9) 0.06051(17) -0.0503(3) 0.0582(18) Uani 1 1 d . . . . .
H21 H -0.4244 0.0812 -0.0326 0.070 Uiso 1 1 calc R U . . .
C22 C -0.5433(11) 0.04908(19) -0.0877(4) 0.071(2) Uani 1 1 d . . . . .
H22 H -0.6323 0.0621 -0.0957 0.086 Uiso 1 1 calc R U . . .
C23 C -0.5396(10) 0.01895(19) -0.1142(3) 0.064(2) Uani 1 1 d . . . . .
H23 H -0.6255 0.0113 -0.1397 0.076 Uiso 1 1 calc R U . . .
C29 C -0.3298(6) -0.22900(13) -0.3685(3) 0.0370(12) Uani 1 1 d . . . . .
C30 C -0.3380(7) -0.25803(14) -0.4000(3) 0.0413(13) Uani 1 1 d . . . . .
H30 H -0.2586 -0.2641 -0.4212 0.050 Uiso 1 1 calc R U . . .
C31 C -0.4643(7) -0.27768(14) -0.3995(3) 0.0400(12) Uani 1 1 d . . . . .
C32 C -0.5776(7) -0.26836(14) -0.3663(3) 0.0386(12) Uani 1 1 d . . . . .
H32 H -0.6646 -0.2816 -0.3653 0.046 Uiso 1 1 calc R U . . .
C33 C -0.5616(6) -0.23998(14) -0.3355(2) 0.0371(12) Uani 1 1 d . . . . .
C39 C -0.4815(7) -0.30707(15) -0.4328(3) 0.0431(13) Uani 1 1 d . . . . .
C40 C -0.4968(7) -0.33138(14) -0.4613(3) 0.0406(12) Uani 1 1 d . . . . .
C41 C -0.5145(7) -0.36141(13) -0.4925(2) 0.0362(11) Uani 1 1 d . . . . .
C42 C -0.6353(7) -0.38195(15) -0.4842(3) 0.0421(13) Uani 1 1 d . . . . .
H42 H -0.7062 -0.3756 -0.4594 0.051 Uiso 1 1 calc R U . . .
C43 C -0.6503(8) -0.41192(15) -0.5130(3) 0.0474(14) Uani 1 1 d . . . . .
H43 H -0.7296 -0.4263 -0.5062 0.057 Uiso 1 1 calc R U . . .
C44 C -0.5522(8) -0.42075(16) -0.5507(3) 0.0480(14) Uani 1 1 d . . . . .
H44 H -0.5633 -0.4410 -0.5701 0.058 Uiso 1 1 calc R U . . .
C45 C -0.4357(8) -0.39955(16) -0.5602(3) 0.0495(15) Uani 1 1 d . . . . .
H45 H -0.3691 -0.4053 -0.5871 0.059 Uiso 1 1 calc R U . . .
C46 C -0.4158(8) -0.37025(15) -0.5310(3) 0.0471(14) Uani 1 1 d . . . . .
H46 H -0.3349 -0.3562 -0.5373 0.056 Uiso 1 1 calc R U . . .
C34 C -0.6709(7) -0.22691(13) -0.2995(3) 0.0381(12) Uani 1 1 d . . . . .
C35 C -0.8027(7) -0.24249(17) -0.2912(3) 0.0458(14) Uani 1 1 d . . . . .
H35 H -0.8285 -0.2626 -0.3098 0.055 Uiso 1 1 calc R U . . .
C36 C -0.8982(8) -0.22877(17) -0.2556(3) 0.0532(17) Uani 1 1 d . . . . .
H36 H -0.9891 -0.2393 -0.2488 0.064 Uiso 1 1 calc R U . . .
C37 C -0.8559(9) -0.19895(18) -0.2303(3) 0.0571(18) Uani 1 1 d . . . . .
H37 H -0.9183 -0.1888 -0.2057 0.069 Uiso 1 1 calc R U . . .
C38 C -0.7237(8) -0.18418(17) -0.2410(3) 0.0484(15) Uani 1 1 d . . . . .
H38 H -0.6981 -0.1636 -0.2239 0.058 Uiso 1 1 calc R U . . .
C28 C -0.2040(7) -0.20520(14) -0.3668(3) 0.0396(12) Uani 1 1 d . . . . .
C27 C -0.0803(7) -0.20876(16) -0.3966(3) 0.0504(16) Uani 1 1 d . . . . .
H27 H -0.0716 -0.2273 -0.4202 0.060 Uiso 1 1 calc R U . . .
C24 C -0.1104(7) -0.15634(15) -0.3278(3) 0.0439(14) Uani 1 1 d . . . . .
H24 H -0.1208 -0.1380 -0.3039 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0171(8) -0.15841(16) -0.3562(3) 0.0497(15) Uani 1 1 d . . . . .
H25 H 0.0928 -0.1420 -0.3514 0.060 Uiso 1 1 calc R U . . .
C26 C 0.0313(8) -0.18464(17) -0.3912(4) 0.0530(17) Uani 1 1 d . . . . .
H26 H 0.1163 -0.1864 -0.4116 0.064 Uiso 1 1 calc R U . . .
C84 C -0.5884(8) -0.44368(19) -0.1809(3) 0.0520(16) Uani 1 1 d . . . . .
H84 H -0.6058 -0.4212 -0.1762 0.062 Uiso 1 1 calc R U . . .
C83 C -0.5042(9) -0.4604(2) -0.1354(3) 0.065(2) Uani 1 1 d . . . . .
H83 H -0.4643 -0.4496 -0.1004 0.078 Uiso 1 1 calc R U . . .
C82 C -0.4797(9) -0.4927(2) -0.1419(3) 0.064(2) Uani 1 1 d . . . . .
H82 H -0.4207 -0.5046 -0.1117 0.077 Uiso 1 1 calc R U . . .
C81 C -0.5410(8) -0.5081(2) -0.1927(3) 0.0559(18) Uani 1 1 d . . . . .
H81 H -0.5266 -0.5307 -0.1973 0.067 Uiso 1 1 calc R U . . .
C80 C -0.6245(7) -0.49013(16) -0.2374(3) 0.0448(14) Uani 1 1 d . . . . .
C79 C -0.6947(7) -0.50354(16) -0.2934(3) 0.0438(14) Uani 1 1 d . . . . .
C78 C -0.6838(7) -0.53540(15) -0.3115(3) 0.0467(14) Uani 1 1 d . . . . .
H78 H -0.6293 -0.5510 -0.2867 0.056 Uiso 1 1 calc R U . . .
C77 C -0.7542(8) -0.54383(16) -0.3665(3) 0.0503(15) Uani 1 1 d . . . . .
C76 C -0.8428(7) -0.52132(16) -0.4015(3) 0.0470(14) Uani 1 1 d . . . . .
H76 H -0.8998 -0.5276 -0.4376 0.056 Uiso 1 1 calc R U . . .
C75 C -0.8450(7) -0.48915(15) -0.3817(3) 0.0409(13) Uani 1 1 d . . . . .
C74 C -0.9196(7) -0.46235(14) -0.4152(3) 0.0395(12) Uani 1 1 d . . . . .
C73 C -1.0051(7) -0.46519(15) -0.4700(3) 0.0423(13) Uani 1 1 d . . . . .
H73 H -1.0220 -0.4858 -0.4878 0.051 Uiso 1 1 calc R U . . .
C72 C -1.0650(7) -0.43767(16) -0.4984(3) 0.0478(15) Uani 1 1 d . . . . .
H72 H -1.1262 -0.4393 -0.5353 0.057 Uiso 1 1 calc R U . . .
C71 C -1.0353(7) -0.40800(16) -0.4727(3) 0.0484(15) Uani 1 1 d . . . . .
H71 H -1.0727 -0.3887 -0.4921 0.058 Uiso 1 1 calc R U . . .
C70 C -0.9502(7) -0.40654(15) -0.4179(3) 0.0452(14) Uani 1 1 d . . . . .
H70 H -0.9323 -0.3860 -0.3998 0.054 Uiso 1 1 calc R U . . .
C85 C -0.7307(8) -0.57475(17) -0.3929(3) 0.0520(15) Uani 1 1 d . . . . .
C86 C -0.7069(8) -0.59575(16) -0.4251(3) 0.0498(15) Uani 1 1 d . . . . .
C87 C -0.6704(8) -0.61854(15) -0.4687(3) 0.0485(14) Uani 1 1 d . . . . .
C92 C -0.7584(10) -0.6455(2) -0.4849(5) 0.083(3) Uani 1 1 d . . . . .
H92 H -0.8430 -0.6507 -0.4659 0.099 Uiso 1 1 calc R U . . .
C91 C -0.7206(13) -0.6650(3) -0.5298(7) 0.115(5) Uani 1 1 d . . . . .
H91 H -0.7834 -0.6830 -0.5424 0.138 Uiso 1 1 calc R U . . .
C90 C -0.5960(11) -0.6587(3) -0.5560(5) 0.099(4) Uani 1 1 d . . . . .
H90 H -0.5676 -0.6730 -0.5847 0.119 Uiso 1 1 calc R U . . .
C89 C -0.5122(11) -0.6313(2) -0.5400(3) 0.073(2) Uani 1 1 d . . . . .
H89 H -0.4280 -0.6260 -0.5593 0.088 Uiso 1 1 calc R U . . .
C88 C -0.5479(8) -0.61175(18) -0.4973(3) 0.0503(15) Uani 1 1 d . . . . .
H88 H -0.4878 -0.5931 -0.4867 0.060 Uiso 1 1 calc R U . . .
C47 C -1.0748(8) -0.4563(2) -0.2712(3) 0.0580(18) Uani 1 1 d . . . . .
H47 H -1.0630 -0.4766 -0.2894 0.070 Uiso 1 1 calc R U . . .
C48 C -1.2079(9) -0.4501(2) -0.2461(4) 0.067(2) Uani 1 1 d . . . . .
H48 H -1.2849 -0.4661 -0.2464 0.080 Uiso 1 1 calc R U . . .
C49 C -1.2227(9) -0.4206(3) -0.2214(4) 0.072(2) Uani 1 1 d . . . . .
H49 H -1.3115 -0.4159 -0.2045 0.087 Uiso 1 1 calc R U . . .
C50 C -1.1122(8) -0.3977(2) -0.2206(3) 0.061(2) Uani 1 1 d . . . . .
H50 H -1.1232 -0.3772 -0.2033 0.073 Uiso 1 1 calc R U . . .
C51 C -0.9840(7) -0.40478(18) -0.2452(3) 0.0476(15) Uani 1 1 d . . . . .
C52 C -0.8579(7) -0.38171(17) -0.2475(3) 0.0457(14) Uani 1 1 d . . . . .
C53 C -0.8375(9) -0.35217(19) -0.2213(3) 0.0563(18) Uani 1 1 d . . . . .
H53 H -0.9112 -0.3441 -0.1991 0.068 Uiso 1 1 calc R U . . .
C54 C -0.7101(8) -0.33384(16) -0.2269(3) 0.0488(15) Uani 1 1 d . . . . .
C55 C -0.6019(8) -0.34539(15) -0.2607(3) 0.0454(14) Uani 1 1 d . . . . .
H55 H -0.5148 -0.3330 -0.2659 0.055 Uiso 1 1 calc R U . . .
C56 C -0.6283(7) -0.37572(15) -0.2862(2) 0.0394(13) Uani 1 1 d . . . . .
C57 C -0.5270(6) -0.39186(14) -0.3213(3) 0.0372(12) Uani 1 1 d . . . . .
C58 C -0.3983(7) -0.37767(15) -0.3394(3) 0.0417(13) Uani 1 1 d . . . . .
H58 H -0.3690 -0.3562 -0.3280 0.050 Uiso 1 1 calc R U . . .
C59 C -0.3146(7) -0.39539(16) -0.3742(3) 0.0455(14) Uani 1 1 d . . . . .
H59 H -0.2281 -0.3861 -0.3876 0.055 Uiso 1 1 calc R U . . .
C60 C -0.3581(7) -0.42702(16) -0.3895(3) 0.0442(13) Uani 1 1 d . . . . .
H60 H -0.3017 -0.4397 -0.4131 0.053 Uiso 1 1 calc R U . . .
C61 C -0.4859(7) -0.43960(15) -0.3695(3) 0.0378(12) Uani 1 1 d . . . . .
H61 H -0.5156 -0.4612 -0.3798 0.045 Uiso 1 1 calc R U . . .
C62 C -0.6885(9) -0.30399(18) -0.1956(3) 0.0577(18) Uani 1 1 d . . . . .
C63 C -0.6830(9) -0.28082(17) -0.1655(3) 0.0549(17) Uani 1 1 d . . . . .
C64 C -0.6818(8) -0.25450(17) -0.1252(3) 0.0508(16) Uani 1 1 d . . . . .
C69 C -0.7975(12) -0.2539(3) -0.0903(4) 0.085(3) Uani 1 1 d . . . . .
H69 H -0.8762 -0.2696 -0.0968 0.102 Uiso 1 1 calc R U . . .
C68 C -0.8019(15) -0.2322(4) -0.0484(5) 0.110(5) Uani 1 1 d . . . . .
H68 H -0.8810 -0.2327 -0.0249 0.132 Uiso 1 1 calc R U . . .
C67 C -0.6949(17) -0.2102(3) -0.0401(4) 0.092(4) Uani 1 1 d . . . . .
H67 H -0.6956 -0.1958 -0.0082 0.111 Uiso 1 1 calc R U . . .
C66 C -0.5831(16) -0.2064(3) -0.0736(6) 0.108(4) Uani 1 1 d . . . . .
H66 H -0.5134 -0.1889 -0.0680 0.129 Uiso 1 1 calc R U . . .
C65 C -0.5756(12) -0.2312(2) -0.1195(4) 0.082(3) Uani 1 1 d . . . . .
H65 H -0.4984 -0.2305 -0.1438 0.099 Uiso 1 1 calc R U . . .
C93 C -0.6486(15) -0.2273(3) -0.4932(6) 0.115(5) Uani 1 1 d . . . . .
H93A H -0.6544 -0.2054 -0.5100 0.172 Uiso 1 1 calc R U . . .
H93B H -0.5931 -0.2415 -0.5166 0.172 Uiso 1 1 calc R U . . .
H93C H -0.5953 -0.2264 -0.4533 0.172 Uiso 1 1 calc DR U . . .
B3 B -0.8784(10) -0.0970(2) -0.2179(4) 0.0565(19) Uani 1 1 d . . . . .
B2 B -0.3596(9) -0.51441(19) -0.4650(4) 0.0517(18) Uani 1 1 d . . . . .
B1 B -0.9936(12) -0.3188(2) -0.3844(5) 0.066(2) Uani 1 1 d . . . . .
B4 B -1.1964(19) -0.3287(3) -0.1185(5) 0.099(5) Uani 1 1 d . . . . .
O3 O -0.2407(11) -0.52683(16) -0.3021(3) 0.103(3) 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N2 Co1 N1 80.2(2) . . ?
N2 Co1 N3 80.6(2) . . ?
N2 Co1 N5 179.2(2) . . ?
N2 Co1 N4 100.8(2) . . ?
N2 Co1 N6 99.5(2) . . ?
N1 Co1 N4 92.2(2) . . ?
N1 Co1 N6 92.01(19) . . ?
N3 Co1 N1 160.8(2) . . ?
N3 Co1 N4 91.3(2) . . ?
N3 Co1 N6 91.2(2) . . ?
N5 Co1 N1 99.8(2) . . ?
N5 Co1 N3 99.4(2) . . ?
N5 Co1 N4 80.03(19) . . ?
N5 Co1 N6 79.7(2) . . ?
N6 Co1 N4 159.73(19) . . ?
N11 Co2 N12 79.8(2) . . ?
N11 Co2 N10 79.9(2) . . ?
N11 Co2 N9 99.2(2) . . ?
N11 Co2 N7 100.2(2) . . ?
N10 Co2 N12 159.7(2) . . ?
N9 Co2 N12 92.44(19) . . ?
N9 Co2 N10 91.46(19) . . ?
N8 Co2 N11 176.5(2) . . ?
N8 Co2 N12 96.8(2) . . ?
N8 Co2 N10 103.5(2) . . ?
N8 Co2 N9 80.1(2) . . ?
N8 Co2 N7 80.7(2) . . ?
N7 Co2 N12 92.7(2) . . ?
N7 Co2 N10 90.2(2) . . ?
N7 Co2 N9 160.5(2) . . ?
F5 F4 B1 68.5(11) . . ?
F4 F5 B1 65.6(10) . . ?
H4A O4 H4B 104.6 . . ?
C93 O1 H1A 109.5 . . ?
C6 N2 Co1 119.4(4) . . ?
C10 N2 Co1 120.5(4) . . ?
C10 N2 C6 120.0(5) . . ?
C11 N1 Co1 113.4(4) . . ?
C15 N1 Co1 128.1(4) . . ?
C15 N1 C11 118.4(5) . . ?
C1 N3 Co1 127.4(5) . . ?
C1 N3 C5 119.6(6) . . ?
C5 N3 Co1 113.0(4) . . ?
C29 N5 Co1 119.7(4) . . ?
C29 N5 C33 120.4(5) . . ?
C33 N5 Co1 119.9(4) . . ?
C28 N4 Co1 112.1(4) . . ?
C24 N4 Co1 129.3(4) . . ?
C24 N4 C28 118.6(6) . . ?
C34 N6 Co1 113.1(4) . . ?
C38 N6 Co1 129.6(5) . . ?
C38 N6 C34 117.3(6) . . ?
C79 N11 Co2 119.8(5) . . ?
C75 N11 Co2 118.7(4) . . ?
C75 N11 C79 121.3(6) . . ?
C84 N12 Co2 129.0(5) . . ?
C84 N12 C80 119.1(6) . . ?
C80 N12 Co2 111.9(4) . . ?
C74 N10 Co2 112.2(4) . . ?
C70 N10 Co2 129.2(4) . . ?
C70 N10 C74 118.6(6) . . ?
C57 N9 Co2 112.6(4) . . ?
C61 N9 Co2 128.6(4) . . ?
C61 N9 C57 118.8(5) . . ?
C52 N8 Co2 119.3(5) . . ?
C56 N8 Co2 119.9(4) . . ?
C56 N8 C52 120.3(6) . . ?
C47 N7 Co2 127.4(5) . . ?
C47 N7 C51 119.8(6) . . ?
C51 N7 Co2 112.7(4) . . ?
N3 C1 H1 119.3 . . ?
N3 C1 C2 121.4(8) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(8) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.4 . . ?
N3 C5 C4 120.8(7) . . ?
N3 C5 C6 113.8(5) . . ?
C4 C5 C6 125.3(7) . . ?
N2 C6 C5 113.1(5) . . ?
N2 C6 C7 121.1(6) . . ?
C7 C6 C5 125.9(6) . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.1(6) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C16 120.7(6) . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 C16 119.8(7) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(6) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 121.2(6) . . ?
N2 C10 C11 112.3(5) . . ?
C9 C10 C11 126.5(6) . . ?
N1 C11 C10 113.5(5) . . ?
N1 C11 C12 122.4(6) . . ?
C12 C11 C10 124.1(5) . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.3(6) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(6) . . ?
C15 C14 H14 120.1 . . ?
N1 C15 C14 121.5(6) . . ?
N1 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C8 177.6(8) . . ?
C16 C17 C18 178.6(8) . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 C23 120.3(6) . . ?
C23 C18 C17 118.8(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(6) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.9(6) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(7) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 H23 120.4 . . ?
C22 C23 C18 119.1(7) . . ?
C22 C23 H23 120.4 . . ?
N5 C29 C30 121.5(5) . . ?
N5 C29 C28 114.3(5) . . ?
C30 C29 C28 124.2(5) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
C30 C31 C32 119.2(5) . . ?
C30 C31 C39 120.9(6) . . ?
C32 C31 C39 119.9(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(5) . . ?
C33 C32 H32 120.3 . . ?
N5 C33 C32 120.8(5) . . ?
N5 C33 C34 113.4(5) . . ?
C32 C33 C34 125.7(5) . . ?
C40 C39 C31 179.1(7) . . ?
C39 C40 C41 177.0(6) . . ?
C42 C41 C40 118.9(5) . . ?
C46 C41 C40 121.3(5) . . ?
C46 C41 C42 119.7(5) . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.3(6) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(6) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(6) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.9(6) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.9(6) . . ?
C45 C46 H46 120.1 . . ?
N6 C34 C33 113.8(5) . . ?
N6 C34 C35 122.6(6) . . ?
C35 C34 C33 123.5(6) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(7) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 121.3 . . ?
C35 C36 C37 117.5(6) . . ?
C37 C36 H36 121.3 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(6) . . ?
C38 C37 H37 120.0 . . ?
N6 C38 C37 122.6(7) . . ?
N6 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N4 C28 C29 113.9(5) . . ?
N4 C28 C27 121.8(5) . . ?
C27 C28 C29 124.3(6) . . ?
C28 C27 H27 120.6 . . ?
C28 C27 C26 118.8(6) . . ?
C26 C27 H27 120.6 . . ?
N4 C24 H24 118.7 . . ?
N4 C24 C25 122.7(6) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.7(6) . . ?
C26 C25 H25 120.6 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(7) . . ?
C25 C26 H26 120.3 . . ?
N12 C84 H84 118.5 . . ?
N12 C84 C83 122.9(8) . . ?
C83 C84 H84 118.5 . . ?
C84 C83 H83 120.7 . . ?
C82 C83 C84 118.6(8) . . ?
C82 C83 H83 120.7 . . ?
C83 C82 H82 120.2 . . ?
C83 C82 C81 119.6(7) . . ?
C81 C82 H82 120.2 . . ?
C82 C81 H81 120.2 . . ?
C82 C81 C80 119.6(7) . . ?
C80 C81 H81 120.2 . . ?
N12 C80 C81 120.2(7) . . ?
N12 C80 C79 115.0(5) . . ?
C81 C80 C79 124.8(7) . . ?
N11 C79 C80 113.1(6) . . ?
N11 C79 C78 121.0(6) . . ?
C78 C79 C80 125.9(6) . . ?
C79 C78 H78 120.8 . . ?
C77 C78 C79 118.4(6) . . ?
C77 C78 H78 120.8 . . ?
C78 C77 C76 120.7(6) . . ?
C78 C77 C85 122.7(6) . . ?
C76 C77 C85 116.4(7) . . ?
C77 C76 H76 121.0 . . ?
C77 C76 C75 118.0(6) . . ?
C75 C76 H76 121.0 . . ?
N11 C75 C76 120.3(6) . . ?
N11 C75 C74 115.0(5) . . ?
C76 C75 C74 124.7(6) . . ?
N10 C74 C75 113.9(5) . . ?
N10 C74 C73 121.1(5) . . ?
C73 C74 C75 124.9(6) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 C74 119.3(6) . . ?
C72 C73 H73 120.4 . . ?
C73 C72 H72 120.3 . . ?
C71 C72 C73 119.4(6) . . ?
C71 C72 H72 120.3 . . ?
C72 C71 H71 120.5 . . ?
C72 C71 C70 118.9(6) . . ?
C70 C71 H71 120.5 . . ?
N10 C70 C71 122.7(6) . . ?
N10 C70 H70 118.7 . . ?
C71 C70 H70 118.7 . . ?
C86 C85 C77 164.8(7) . . ?
C85 C86 C87 173.2(7) . . ?
C92 C87 C86 122.5(7) . . ?
C92 C87 C88 119.0(8) . . ?
C88 C87 C86 118.3(6) . . ?
C87 C92 H92 120.6 . . ?
C87 C92 C91 118.8(10) . . ?
C91 C92 H92 120.6 . . ?
C92 C91 H91 119.2 . . ?
C90 C91 C92 121.5(9) . . ?
C90 C91 H91 119.2 . . ?
C91 C90 H90 120.7 . . ?
C91 C90 C89 118.6(9) . . ?
C89 C90 H90 120.7 . . ?
C90 C89 H89 119.5 . . ?
C88 C89 C90 120.9(9) . . ?
C88 C89 H89 119.5 . . ?
C87 C88 H88 119.4 . . ?
C89 C88 C87 121.1(8) . . ?
C89 C88 H88 119.4 . . ?
N7 C47 H47 119.8 . . ?
N7 C47 C48 120.4(8) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.8 . . ?
C49 C48 C47 118.3(8) . . ?
C49 C48 H48 120.8 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(8) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.1(9) . . ?
C51 C50 H50 120.4 . . ?
N7 C51 C50 121.4(7) . . ?
N7 C51 C52 114.8(5) . . ?
C50 C51 C52 123.8(7) . . ?
N8 C52 C51 112.1(6) . . ?
C53 C52 N8 120.1(6) . . ?
C53 C52 C51 127.8(6) . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.3(6) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 120.0(6) . . ?
C53 C54 C62 118.4(7) . . ?
C55 C54 C62 121.5(7) . . ?
C54 C55 H55 121.4 . . ?
C56 C55 C54 117.1(6) . . ?
C56 C55 H55 121.4 . . ?
N8 C56 C55 122.1(6) . . ?
N8 C56 C57 113.2(5) . . ?
C55 C56 C57 124.7(6) . . ?
N9 C57 C56 113.9(5) . . ?
N9 C57 C58 121.2(6) . . ?
C58 C57 C56 124.9(6) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 119.0(6) . . ?
C59 C58 H58 120.5 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.5(6) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 120.8 . . ?
C61 C60 C59 118.4(6) . . ?
C61 C60 H60 120.8 . . ?
N9 C61 C60 123.1(6) . . ?
N9 C61 H61 118.4 . . ?
C60 C61 H61 118.4 . . ?
C63 C62 C54 171.7(9) . . ?
C62 C63 C64 174.9(8) . . ?
C69 C64 C63 117.1(8) . . ?
C65 C64 C63 123.3(8) . . ?
C65 C64 C69 119.6(9) . . ?
C64 C69 H69 118.7 . . ?
C68 C69 C64 122.7(12) . . ?
C68 C69 H69 118.7 . . ?
C69 C68 H68 120.7 . . ?
C67 C68 C69 118.5(13) . . ?
C67 C68 H68 120.7 . . ?
C68 C67 H67 117.5 . . ?
C68 C67 C66 124.9(11) . . ?
C66 C67 H67 117.5 . . ?
C67 C66 H66 121.8 . . ?
C67 C66 C65 116.4(10) . . ?
C65 C66 H66 121.8 . . ?
C64 C65 C66 117.5(10) . . ?
C64 C65 H65 121.2 . . ?
C66 C65 H65 121.2 . . ?
O1 C93 H93A 109.5 . . ?
O1 C93 H93B 109.5 . . ?
O1 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
F10 B3 F11 105.6(7) . . ?
F10 B3 F12 109.3(7) . . ?
F11 B3 F12 114.1(8) . . ?
F13 B3 F10 116.2(10) . . ?
F13 B3 F11 104.3(9) . . ?
F13 B3 F12 107.5(8) . . ?
F6 B2 F9 109.8(6) . . ?
F7 B2 F6 110.7(8) . . ?
F7 B2 F9 107.5(8) . . ?
F8 B2 F6 110.7(7) . . ?
F8 B2 F7 108.7(6) . . ?
F8 B2 F9 109.3(7) . . ?
F1 B1 F3 108.6(8) . . ?
F1 B1 F4 104.5(9) . . ?
F1 B1 F5 104.8(8) . . ?
F2 B1 F1 115.9(8) . . ?
F2 B1 F3 108.9(7) . . ?
F2 B1 F4 127.3(11) . . ?
F2 B1 F5 90.3(8) . . ?
F3 B1 F4 87.1(11) . . ?
F3 B1 F5 127.8(10) . . ?
F4 B1 F5 45.9(8) . . ?
F14 B4 F17 111.5(10) . . ?
F14 B4 F16 99.3(13) . . ?
F14 B4 F18 104.8(10) . . ?
F17 B4 F16 90.0(12) . . ?
F17 B4 F18 81.3(12) . . ?
F16 B4 F18 155.9(12) . . ?
F15 B4 F14 116.5(12) . . ?
F15 B4 F17 132.0(13) . . ?
F15 B4 F16 83.2(12) . . ?
F15 B4 F18 86.0(14) . . ?
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 N2 1.878(5) . ?
Co1 N1 2.054(5) . ?
Co1 N3 2.055(5) . ?
Co1 N5 1.904(5) . ?
Co1 N4 2.106(5) . ?
Co1 N6 2.094(5) . ?
Co2 N11 1.910(6) . ?
Co2 N12 2.103(5) . ?
Co2 N10 2.100(5) . ?
Co2 N9 2.065(5) . ?
Co2 N8 1.884(5) . ?
Co2 N7 2.065(6) . ?
F10 B3 1.355(10) . ?
F11 B3 1.364(11) . ?
F12 B3 1.374(11) . ?
F13 B3 1.317(11) . ?
F6 B2 1.370(9) . ?
F7 B2 1.359(11) . ?
F8 B2 1.355(9) . ?
F9 B2 1.377(9) . ?
F14 B4 1.353(13) . ?
F17 B4 1.368(15) . ?
F1 B1 1.354(10) . ?
F2 B1 1.335(11) . ?
F3 B1 1.383(11) . ?
F4 F5 1.131(19) . ?
F4 B1 1.434(17) . ?
F16 B4 1.46(2) . ?
F18 B4 1.51(2) . ?
F15 B4 1.261(16) . ?
F5 B1 1.466(15) . ?
O4 H4A 0.8695 . ?
O4 H4B 0.8702 . ?
O1 H1A 0.8400 . ?
O1 C93 1.475(17) . ?
N2 C6 1.359(8) . ?
N2 C10 1.355(8) . ?
N1 C11 1.363(7) . ?
N1 C15 1.334(8) . ?
N3 C1 1.341(9) . ?
N3 C5 1.356(9) . ?
N5 C29 1.335(7) . ?
N5 C33 1.362(7) . ?
N4 C28 1.356(8) . ?
N4 C24 1.337(8) . ?
N6 C34 1.364(8) . ?
N6 C38 1.347(8) . ?
N11 C79 1.357(8) . ?
N11 C75 1.345(8) . ?
N12 C84 1.328(9) . ?
N12 C80 1.363(9) . ?
N10 C74 1.361(8) . ?
N10 C70 1.337(8) . ?
N9 C57 1.365(8) . ?
N9 C61 1.332(8) . ?
N8 C52 1.371(8) . ?
N8 C56 1.344(8) . ?
N7 C47 1.340(9) . ?
N7 C51 1.347(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(10) . ?
C5 C6 1.467(10) . ?
C6 C7 1.370(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(10) . ?
C8 C9 1.387(9) . ?
C8 C16 1.441(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(9) . ?
C10 C11 1.479(8) . ?
C11 C12 1.379(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.361(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.184(9) . ?
C17 C18 1.448(9) . ?
C18 C19 1.386(9) . ?
C18 C23 1.387(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(11) . ?
C23 H23 0.9500 . ?
C29 C30 1.400(8) . ?
C29 C28 1.484(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(8) . ?
C31 C32 1.406(8) . ?
C31 C39 1.435(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(8) . ?
C33 C34 1.473(8) . ?
C39 C40 1.198(9) . ?
C40 C41 1.433(8) . ?
C41 C42 1.401(8) . ?
C41 C46 1.388(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.404(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(9) . ?
C46 H46 0.9500 . ?
C34 C35 1.372(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(11) . ?
C38 H38 0.9500 . ?
C28 C27 1.387(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.397(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(10) . ?
C26 H26 0.9500 . ?
C84 H84 0.9500 . ?
C84 C83 1.387(10) . ?
C83 H83 0.9500 . ?
C83 C82 1.364(13) . ?
C82 H82 0.9500 . ?
C82 C81 1.380(12) . ?
C81 H81 0.9500 . ?
C81 C80 1.397(9) . ?
C80 C79 1.469(10) . ?
C79 C78 1.388(9) . ?
C78 H78 0.9500 . ?
C78 C77 1.383(10) . ?
C77 C76 1.399(9) . ?
C77 C85 1.444(10) . ?
C76 H76 0.9500 . ?
C76 C75 1.406(9) . ?
C75 C74 1.456(8) . ?
C74 C73 1.390(9) . ?
C73 H73 0.9500 . ?
C73 C72 1.380(9) . ?
C72 H72 0.9500 . ?
C72 C71 1.371(10) . ?
C71 H71 0.9500 . ?
C71 C70 1.383(10) . ?
C70 H70 0.9500 . ?
C85 C86 1.184(10) . ?
C86 C87 1.453(10) . ?
C87 C92 1.380(11) . ?
C87 C88 1.383(10) . ?
C92 H92 0.9500 . ?
C92 C91 1.396(16) . ?
C91 H91 0.9500 . ?
C91 C90 1.362(18) . ?
C90 H90 0.9500 . ?
C90 C89 1.375(15) . ?
C89 H89 0.9500 . ?
C89 C88 1.352(11) . ?
C88 H88 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.415(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.360(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.358(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.376(9) . ?
C51 C52 1.476(10) . ?
C52 C53 1.363(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(11) . ?
C54 C55 1.409(9) . ?
C54 C62 1.430(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(9) . ?
C56 C57 1.459(8) . ?
C57 C58 1.402(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.383(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.183(10) . ?
C63 C64 1.433(10) . ?
C64 C69 1.398(11) . ?
C64 C65 1.340(12) . ?
C69 H69 0.9500 . ?
C69 C68 1.328(14) . ?
C68 H68 0.9500 . ?
C68 C67 1.307(18) . ?
C67 H67 0.9500 . ?
C67 C66 1.355(18) . ?
C66 H66 0.9500 . ?
C66 C65 1.486(17) . ?
C65 H65 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C6 C5 2.5(8) . . . . ?
Co1 N2 C6 C7 -177.4(5) . . . . ?
Co1 N2 C10 C9 176.5(5) . . . . ?
Co1 N2 C10 C11 -3.1(7) . . . . ?
Co1 N1 C11 C10 -1.2(6) . . . . ?
Co1 N1 C11 C12 177.4(5) . . . . ?
Co1 N1 C15 C14 -177.2(5) . . . . ?
Co1 N3 C1 C2 179.8(6) . . . . ?
Co1 N3 C5 C4 179.5(7) . . . . ?
Co1 N3 C5 C6 2.1(7) . . . . ?
Co1 N5 C29 C30 -179.6(4) . . . . ?
Co1 N5 C29 C28 -0.2(7) . . . . ?
Co1 N5 C33 C32 178.3(4) . . . . ?
Co1 N5 C33 C34 -0.1(7) . . . . ?
Co1 N4 C28 C29 -2.2(6) . . . . ?
Co1 N4 C28 C27 178.3(5) . . . . ?
Co1 N4 C24 C25 -178.2(5) . . . . ?
Co1 N6 C34 C33 0.2(6) . . . . ?
Co1 N6 C34 C35 -179.9(5) . . . . ?
Co1 N6 C38 C37 -178.9(5) . . . . ?
Co2 N11 C79 C80 5.5(7) . . . . ?
Co2 N11 C79 C78 -173.2(4) . . . . ?
Co2 N11 C75 C76 175.6(4) . . . . ?
Co2 N11 C75 C74 -3.2(7) . . . . ?
Co2 N12 C84 C83 -176.8(5) . . . . ?
Co2 N12 C80 C81 177.4(5) . . . . ?
Co2 N12 C80 C79 -2.6(6) . . . . ?
Co2 N10 C74 C75 -5.3(6) . . . . ?
Co2 N10 C74 C73 178.0(5) . . . . ?
Co2 N10 C70 C71 -177.8(4) . . . . ?
Co2 N9 C57 C56 1.3(6) . . . . ?
Co2 N9 C57 C58 -178.0(4) . . . . ?
Co2 N9 C61 C60 176.8(4) . . . . ?
Co2 N8 C52 C51 -7.8(7) . . . . ?
Co2 N8 C52 C53 170.9(5) . . . . ?
Co2 N8 C56 C55 -171.1(4) . . . . ?
Co2 N8 C56 C57 7.9(6) . . . . ?
Co2 N7 C47 C48 -177.4(5) . . . . ?
Co2 N7 C51 C50 177.6(5) . . . . ?
Co2 N7 C51 C52 -2.1(7) . . . . ?
F4 F5 B1 F1 96.0(12) . . . . ?
F4 F5 B1 F2 -147.0(12) . . . . ?
F4 F5 B1 F3 -32.5(14) . . . . ?
F5 F4 B1 F1 -96.7(11) . . . . ?
F5 F4 B1 F2 43.3(16) . . . . ?
F5 F4 B1 F3 154.9(11) . . . . ?
N2 C6 C7 C8 0.9(10) . . . . ?
N2 C10 C11 N1 2.6(7) . . . . ?
N2 C10 C11 C12 -175.9(6) . . . . ?
N1 Co1 N2 C6 178.9(5) . . . . ?
N1 Co1 N2 C10 2.0(4) . . . . ?
N1 C11 C12 C13 0.0(9) . . . . ?
N3 Co1 N2 C6 -1.1(5) . . . . ?
N3 Co1 N2 C10 -178.0(5) . . . . ?
N3 C1 C2 C3 -0.9(14) . . . . ?
N3 C5 C6 N2 -3.0(9) . . . . ?
N3 C5 C6 C7 177.0(7) . . . . ?
N5 C29 C30 C31 1.4(9) . . . . ?
N5 C29 C28 N4 1.7(8) . . . . ?
N5 C29 C28 C27 -178.8(6) . . . . ?
N5 C33 C34 N6 -0.1(7) . . . . ?
N5 C33 C34 C35 180.0(6) . . . . ?
N4 Co1 N2 C6 -90.7(5) . . . . ?
N4 Co1 N2 C10 92.4(5) . . . . ?
N4 C28 C27 C26 -0.3(10) . . . . ?
N4 C24 C25 C26 0.8(10) . . . . ?
N6 Co1 N2 C6 88.5(5) . . . . ?
N6 Co1 N2 C10 -88.4(5) . . . . ?
N6 C34 C35 C36 -1.1(9) . . . . ?
N11 C79 C78 C77 0.0(9) . . . . ?
N11 C75 C74 N10 5.7(8) . . . . ?
N11 C75 C74 C73 -177.8(6) . . . . ?
N12 Co2 N8 C52 -86.3(5) . . . . ?
N12 Co2 N8 C56 85.6(4) . . . . ?
N12 C84 C83 C82 -0.3(11) . . . . ?
N12 C80 C79 N11 -1.4(7) . . . . ?
N12 C80 C79 C78 177.1(6) . . . . ?
N10 Co2 N8 C52 93.3(5) . . . . ?
N10 Co2 N8 C56 -94.8(4) . . . . ?
N10 C74 C73 C72 -1.1(9) . . . . ?
N9 Co2 N8 C52 -177.6(5) . . . . ?
N9 Co2 N8 C56 -5.6(4) . . . . ?
N9 C57 C58 C59 1.2(8) . . . . ?
N8 C52 C53 C54 0.1(10) . . . . ?
N8 C56 C57 N9 -5.5(7) . . . . ?
N8 C56 C57 C58 173.7(5) . . . . ?
N7 Co2 N8 C52 5.3(4) . . . . ?
N7 Co2 N8 C56 177.3(5) . . . . ?
N7 C47 C48 C49 1.3(11) . . . . ?
N7 C51 C52 N8 6.1(8) . . . . ?
N7 C51 C52 C53 -172.4(6) . . . . ?
C1 N3 C5 C4 -1.7(11) . . . . ?
C1 N3 C5 C6 -179.1(6) . . . . ?
C1 C2 C3 C4 1.3(18) . . . . ?
C2 C3 C4 C5 -1.8(18) . . . . ?
C3 C4 C5 N3 2.0(15) . . . . ?
C3 C4 C5 C6 179.1(9) . . . . ?
C4 C5 C6 N2 179.8(8) . . . . ?
C4 C5 C6 C7 -0.2(13) . . . . ?
C5 N3 C1 C2 1.1(11) . . . . ?
C5 C6 C7 C8 -179.1(7) . . . . ?
C6 N2 C10 C9 -0.5(9) . . . . ?
C6 N2 C10 C11 180.0(5) . . . . ?
C6 C7 C8 C9 -0.4(10) . . . . ?
C6 C7 C8 C16 177.9(6) . . . . ?
C7 C8 C9 C10 -0.5(10) . . . . ?
C8 C9 C10 N2 1.0(9) . . . . ?
C8 C9 C10 C11 -179.5(6) . . . . ?
C9 C10 C11 N1 -176.9(6) . . . . ?
C9 C10 C11 C12 4.5(10) . . . . ?
C10 N2 C6 C5 179.5(6) . . . . ?
C10 N2 C6 C7 -0.5(9) . . . . ?
C10 C11 C12 C13 178.4(6) . . . . ?
C11 N1 C15 C14 0.0(9) . . . . ?
C11 C12 C13 C14 0.4(10) . . . . ?
C12 C13 C14 C15 -0.6(10) . . . . ?
C13 C14 C15 N1 0.4(10) . . . . ?
C15 N1 C11 C10 -178.8(5) . . . . ?
C15 N1 C11 C12 -0.2(8) . . . . ?
C16 C8 C9 C10 -178.9(6) . . . . ?
C17 C18 C19 C20 176.5(7) . . . . ?
C17 C18 C23 C22 -176.8(8) . . . . ?
C18 C19 C20 C21 0.9(11) . . . . ?
C19 C18 C23 C22 1.4(12) . . . . ?
C19 C20 C21 C22 0.0(12) . . . . ?
C20 C21 C22 C23 -0.2(14) . . . . ?
C21 C22 C23 C18 -0.5(14) . . . . ?
C23 C18 C19 C20 -1.6(11) . . . . ?
C29 N5 C33 C32 -1.6(9) . . . . ?
C29 N5 C33 C34 -180.0(5) . . . . ?
C29 C30 C31 C32 -1.8(9) . . . . ?
C29 C30 C31 C39 177.5(6) . . . . ?
C29 C28 C27 C26 -179.7(6) . . . . ?
C30 C29 C28 N4 -178.9(6) . . . . ?
C30 C29 C28 C27 0.6(10) . . . . ?
C30 C31 C32 C33 0.5(9) . . . . ?
C31 C32 C33 N5 1.2(9) . . . . ?
C31 C32 C33 C34 179.4(6) . . . . ?
C32 C33 C34 N6 -178.3(5) . . . . ?
C32 C33 C34 C35 1.8(10) . . . . ?
C33 N5 C29 C30 0.3(9) . . . . ?
C33 N5 C29 C28 179.7(5) . . . . ?
C33 C34 C35 C36 178.8(6) . . . . ?
C39 C31 C32 C33 -178.8(6) . . . . ?
C40 C41 C42 C43 -177.7(5) . . . . ?
C40 C41 C46 C45 179.6(6) . . . . ?
C41 C42 C43 C44 -2.6(10) . . . . ?
C42 C41 C46 C45 -1.1(9) . . . . ?
C42 C43 C44 C45 0.2(10) . . . . ?
C43 C44 C45 C46 1.7(10) . . . . ?
C44 C45 C46 C41 -1.3(10) . . . . ?
C46 C41 C42 C43 3.0(9) . . . . ?
C34 N6 C38 C37 1.4(9) . . . . ?
C34 C35 C36 C37 1.1(10) . . . . ?
C35 C36 C37 C38 0.1(11) . . . . ?
C36 C37 C38 N6 -1.3(11) . . . . ?
C38 N6 C34 C33 179.9(5) . . . . ?
C38 N6 C34 C35 -0.1(8) . . . . ?
C28 N4 C24 C25 -0.1(9) . . . . ?
C28 C29 C30 C31 -177.9(6) . . . . ?
C28 C27 C26 C25 0.9(11) . . . . ?
C24 N4 C28 C29 179.4(5) . . . . ?
C24 N4 C28 C27 -0.1(9) . . . . ?
C24 C25 C26 C27 -1.2(11) . . . . ?
C84 N12 C80 C81 -1.1(9) . . . . ?
C84 N12 C80 C79 178.8(5) . . . . ?
C84 C83 C82 C81 -1.2(11) . . . . ?
C83 C82 C81 C80 1.5(11) . . . . ?
C82 C81 C80 N12 -0.3(10) . . . . ?
C82 C81 C80 C79 179.7(6) . . . . ?
C81 C80 C79 N11 178.5(6) . . . . ?
C81 C80 C79 C78 -2.9(10) . . . . ?
C80 N12 C84 C83 1.5(10) . . . . ?
C80 C79 C78 C77 -178.4(6) . . . . ?
C79 N11 C75 C76 0.7(9) . . . . ?
C79 N11 C75 C74 -178.2(5) . . . . ?
C79 C78 C77 C76 -4.2(10) . . . . ?
C79 C78 C77 C85 170.3(6) . . . . ?
C78 C77 C76 C75 6.5(10) . . . . ?
C78 C77 C85 C86 -133(3) . . . . ?
C77 C76 C75 N11 -4.7(9) . . . . ?
C77 C76 C75 C74 174.0(6) . . . . ?
C76 C77 C85 C86 42(3) . . . . ?
C76 C75 C74 N10 -173.1(6) . . . . ?
C76 C75 C74 C73 3.4(10) . . . . ?
C75 N11 C79 C80 -179.6(5) . . . . ?
C75 N11 C79 C78 1.8(9) . . . . ?
C75 C74 C73 C72 -177.4(6) . . . . ?
C74 N10 C70 C71 -0.9(9) . . . . ?
C74 C73 C72 C71 1.9(9) . . . . ?
C73 C72 C71 C70 -2.2(9) . . . . ?
C72 C71 C70 N10 1.7(9) . . . . ?
C70 N10 C74 C75 177.2(5) . . . . ?
C70 N10 C74 C73 0.5(8) . . . . ?
C85 C77 C76 C75 -168.3(6) . . . . ?
C86 C87 C92 C91 175.8(9) . . . . ?
C86 C87 C88 C89 -177.1(7) . . . . ?
C87 C92 C91 C90 2.8(18) . . . . ?
C92 C87 C88 C89 -1.0(11) . . . . ?
C92 C91 C90 C89 -4.3(18) . . . . ?
C91 C90 C89 C88 3.2(15) . . . . ?
C90 C89 C88 C87 -0.6(12) . . . . ?
C88 C87 C92 C91 -0.1(14) . . . . ?
C47 N7 C51 C50 1.3(9) . . . . ?
C47 N7 C51 C52 -178.4(6) . . . . ?
C47 C48 C49 C50 -0.4(11) . . . . ?
C48 C49 C50 C51 0.0(12) . . . . ?
C49 C50 C51 N7 -0.5(10) . . . . ?
C49 C50 C51 C52 179.2(7) . . . . ?
C50 C51 C52 N8 -173.6(6) . . . . ?
C50 C51 C52 C53 7.9(11) . . . . ?
C51 N7 C47 C48 -1.7(10) . . . . ?
C51 C52 C53 C54 178.5(6) . . . . ?
C52 N8 C56 C55 0.7(8) . . . . ?
C52 N8 C56 C57 179.7(5) . . . . ?
C52 C53 C54 C55 1.2(10) . . . . ?
C52 C53 C54 C62 -176.0(6) . . . . ?
C53 C54 C55 C56 -1.5(9) . . . . ?
C54 C55 C56 N8 0.5(8) . . . . ?
C54 C55 C56 C57 -178.4(5) . . . . ?
C55 C56 C57 N9 173.4(5) . . . . ?
C55 C56 C57 C58 -7.4(9) . . . . ?
C56 N8 C52 C51 -179.7(5) . . . . ?
C56 N8 C52 C53 -1.1(9) . . . . ?
C56 C57 C58 C59 -177.9(5) . . . . ?
C57 N9 C61 C60 -0.1(9) . . . . ?
C57 C58 C59 C60 -1.2(9) . . . . ?
C58 C59 C60 C61 0.5(9) . . . . ?
C59 C60 C61 N9 0.1(9) . . . . ?
C61 N9 C57 C56 178.6(5) . . . . ?
C61 N9 C57 C58 -0.6(8) . . . . ?
C62 C54 C55 C56 175.6(6) . . . . ?
C63 C64 C69 C68 174.6(9) . . . . ?
C63 C64 C65 C66 -176.5(8) . . . . ?
C64 C69 C68 C67 1.2(16) . . . . ?
C69 C64 C65 C66 2.7(13) . . . . ?
C69 C68 C67 C66 4.3(18) . . . . ?
C68 C67 C66 C65 -5.8(17) . . . . ?
C67 C66 C65 C64 2.1(15) . . . . ?
C65 C64 C69 C68 -4.6(14) . . . . ?
