#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:30:14 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714543.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_7714543
loop_
_publ_author_name
'Gupta, Gajendra'
'Gusmão, Filipe'
'Paul, Anup'
'Šljukić, Biljana'
'Santos, Diogo M. F.'
'Lee, Junseong'
'Guedes da Silva, M Fátima C'
'Pombeiro, Armando J. L.'
'Lee, Chang Yeon'
_publ_section_title
;
 A mixed-ligand Co metal-organic framework and its carbon composites as
 excellent electrocatalysts for the oxygen evolution reaction in
 green-energy devices.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5001
_journal_page_last               5009
_journal_paper_doi               10.1039/d3dt02421k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H29 B Co F2 N4 O6, H2 O'
_chemical_formula_sum            'C38 H31 B Co F2 N4 O7'
_chemical_formula_weight         763.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2023-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-03-25 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                91.472(2)
_cell_angle_beta                 100.354(2)
_cell_angle_gamma                103.714(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3351(4)
_cell_length_b                   10.7704(4)
_cell_length_c                   15.9693(5)
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.771
_cell_measurement_theta_min      2.266
_cell_volume                     1694.45(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16829
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.810
_diffrn_reflns_theta_min         2.067
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0725 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.7975.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0628
_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)+(0.0529P)²+1.8094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3916
_reflns_number_total             6408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02421k2.cif
_cod_data_source_block           inu6-re-2
_cod_depositor_comments          'Adding full bibliography for 7714543.cif.'
_cod_database_code               7714543
_shelxl_version_number           2014-3
_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   0.945
_shelx_estimated_absorpt_t_min   0.945
_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.a Free rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5A), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C34(H34), C36(H36)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.38839(6) -0.37338(6) 0.52981(4) 0.02221(19) Uani 1 1 d . . . . .
F1 F 0.2304(2) 0.2579(2) 0.08281(17) 0.0298(6) Uani 1 1 d . . . . .
F2 F 0.1530(2) 0.0801(2) -0.00876(16) 0.0278(6) Uani 1 1 d . . . . .
O1 O 0.3074(3) -0.2249(3) 0.5875(2) 0.0315(8) Uani 1 1 d . . . . .
O2 O 0.1656(3) -0.3980(3) 0.5282(2) 0.0383(9) Uani 1 1 d . . . . .
O3 O -0.3305(3) -0.4612(3) 0.5463(2) 0.0295(8) Uani 1 1 d . . . . .
O4 O -0.4075(3) -0.2871(3) 0.5596(2) 0.0288(8) Uani 1 1 d . . . . .
O5 O -0.0899(4) 0.1355(3) 0.6300(3) 0.0491(10) Uani 1 1 d . . . . .
H5 H -0.0651 0.2156 0.6387 0.074 Uiso 1 1 calc R U . . .
O6 O 0.1274(4) 0.1612(3) 0.6231(3) 0.0517(11) Uani 1 1 d . . . . .
N1 N 0.3879(4) -0.2666(3) 0.4185(2) 0.0243(9) Uani 1 1 d . . . . .
N2 N 0.4138(4) 0.5377(3) -0.3533(2) 0.0240(9) Uani 1 1 d . . . . .
N3 N 0.3494(3) 0.0923(3) 0.1016(2) 0.0227(9) Uani 1 1 d . . . . .
N4 N 0.3631(4) 0.2291(3) -0.0203(2) 0.0227(9) Uani 1 1 d . . . . .
C1 C 0.4660(5) -0.1457(4) 0.4273(3) 0.0308(12) Uani 1 1 d . . . . .
H1 H 0.5172 -0.1134 0.4823 0.037 Uiso 1 1 calc R U . . .
C2 C 0.4758(5) -0.0669(4) 0.3616(3) 0.0307(12) Uani 1 1 d . . . . .
H2 H 0.5326 0.0175 0.3717 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4025(4) -0.1105(4) 0.2800(3) 0.0237(11) Uani 1 1 d . . . . .
C4 C 0.3217(5) -0.2359(4) 0.2703(3) 0.0279(11) Uani 1 1 d . . . . .
H4 H 0.2695 -0.2705 0.2160 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3179(5) -0.3094(4) 0.3400(3) 0.0267(11) Uani 1 1 d . . . . .
H5A H 0.2628 -0.3946 0.3317 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4123(4) -0.0250(4) 0.2096(3) 0.0240(11) Uani 1 1 d . . . . .
C7 C 0.5313(5) 0.0431(4) 0.1859(3) 0.0252(11) Uani 1 1 d . . . . .
C8 C 0.4909(4) 0.1185(4) 0.1194(3) 0.0205(10) Uani 1 1 d . . . . .
C9 C 0.3018(4) 0.0071(4) 0.1570(3) 0.0256(11) Uani 1 1 d . . . . .
C10 C 0.6716(4) 0.0310(5) 0.2214(3) 0.0302(12) Uani 1 1 d . . . . .
H10A H 0.7133 0.0074 0.1749 0.045 Uiso 1 1 calc R U . . .
H10B H 0.6672 -0.0353 0.2624 0.045 Uiso 1 1 calc R U . . .
H10C H 0.7262 0.1131 0.2502 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1553(5) -0.0346(5) 0.1598(3) 0.0374(13) Uani 1 1 d . . . . .
H11A H 0.1066 -0.0857 0.1070 0.056 Uiso 1 1 calc R U . . .
H11B H 0.1193 0.0408 0.1658 0.056 Uiso 1 1 calc R U . . .
H11C H 0.1432 -0.0866 0.2086 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5680(4) 0.2093(4) 0.0737(3) 0.0206(10) Uani 1 1 d . . . . .
C13 C 0.7170(4) 0.2473(4) 0.1018(3) 0.0226(10) Uani 1 1 d . . . . .
C14 C 0.7779(5) 0.3392(5) 0.1682(3) 0.0316(12) Uani 1 1 d . . . . .
H14 H 0.7233 0.3805 0.1955 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9170(5) 0.3716(6) 0.1954(4) 0.0443(15) Uani 1 1 d . . . . .
H15 H 0.9582 0.4348 0.2411 0.053 Uiso 1 1 calc R U . . .
C16 C 0.9954(5) 0.3111(5) 0.1555(4) 0.0389(13) Uani 1 1 d . . . . .
H16 H 1.0912 0.3329 0.1738 0.047 Uiso 1 1 calc R U . . .
C17 C 0.9363(5) 0.2195(5) 0.0893(3) 0.0345(13) Uani 1 1 d . . . . .
H17 H 0.9909 0.1780 0.0623 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7985(5) 0.1885(4) 0.0625(3) 0.0294(11) Uani 1 1 d . . . . .
H18 H 0.7580 0.1259 0.0164 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5034(4) 0.2632(4) 0.0039(3) 0.0189(10) Uani 1 1 d . . . . .
C20 C 0.5576(4) 0.3463(4) -0.0564(3) 0.0212(10) Uani 1 1 d . . . . .
C21 C 0.4461(4) 0.3569(4) -0.1170(3) 0.0220(10) Uani 1 1 d . . . . .
C22 C 0.3277(5) 0.2852(4) -0.0919(3) 0.0257(11) Uani 1 1 d . . . . .
C23 C 0.7028(4) 0.4107(5) -0.0563(3) 0.0300(12) Uani 1 1 d . . . . .
H23A H 0.7406 0.4672 -0.0042 0.045 Uiso 1 1 calc R U . . .
H23B H 0.7084 0.4613 -0.1062 0.045 Uiso 1 1 calc R U . . .
H23C H 0.7547 0.3458 -0.0584 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1828(5) 0.2757(5) -0.1317(3) 0.0355(13) Uani 1 1 d . . . . .
H24A H 0.1452 0.1939 -0.1658 0.053 Uiso 1 1 calc R U . . .
H24B H 0.1779 0.3465 -0.1686 0.053 Uiso 1 1 calc R U . . .
H24C H 0.1304 0.2805 -0.0869 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3492(5) 0.4160(4) -0.3465(3) 0.0302(12) Uani 1 1 d . . . . .
H25 H 0.2912 0.3691 -0.3958 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3624(5) 0.3555(5) -0.2719(3) 0.0317(12) Uani 1 1 d . . . . .
H26 H 0.3166 0.2680 -0.2712 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4425(4) 0.4216(4) -0.1974(3) 0.0230(11) Uani 1 1 d . . . . .
C29 C 0.5135(4) 0.5457(4) -0.2049(3) 0.0234(10) Uani 1 1 d . . . . .
H29 H 0.5733 0.5940 -0.1566 0.028 Uiso 1 1 calc R U . . .
C30 C 0.4972(5) 0.5996(4) -0.2829(3) 0.0257(11) Uani 1 1 d . . . . .
H30 H 0.5477 0.6846 -0.2866 0.031 Uiso 1 1 calc R U . . .
C31 C 0.0718(5) -0.2326(4) 0.5772(3) 0.0273(11) Uani 1 1 d . . . . .
C32 C -0.0598(5) -0.3108(4) 0.5672(3) 0.0273(11) Uani 1 1 d . . . . .
H32 H -0.0750 -0.4002 0.5543 0.033 Uiso 1 1 calc R U . . .
C33 C -0.1693(5) -0.2597(4) 0.5759(3) 0.0261(11) Uani 1 1 d . . . . .
C34 C -0.1452(5) -0.1273(4) 0.5946(3) 0.0296(12) Uani 1 1 d . . . . .
H34 H -0.2185 -0.0911 0.6010 0.036 Uiso 1 1 calc R U . . .
C35 C -0.0157(5) -0.0491(4) 0.6038(3) 0.0286(11) Uani 1 1 d . . . . .
C36 C 0.0917(5) -0.1018(5) 0.5943(3) 0.0315(12) Uani 1 1 d . . . . .
H36 H 0.1801 -0.0473 0.5995 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1937(5) -0.2875(4) 0.5660(3) 0.0300(12) Uani 1 1 d . . . . .
C38 C -0.3137(5) -0.3436(4) 0.5599(3) 0.0244(11) Uani 1 1 d . . . . .
C39 C 0.0145(6) 0.0907(5) 0.6189(3) 0.0369(13) Uani 1 1 d . . . . .
B1 B 0.2672(5) 0.1641(5) 0.0385(3) 0.0219(12) Uani 1 1 d . . . . .
O7 O 0.0050(5) -0.3916(4) 0.3684(3) 0.0631(12) Uani 1 1 d G . . . .
H7A H -0.0800 -0.4112 0.3670 0.095 Uiso 1 1 d G U . . .
H7B H 0.0402 -0.3878 0.4211 0.095 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O1 Co1 O2 57.55(12) . . ?
O3 Co1 O1 142.53(13) 2_546 . ?
O3 Co1 O2 85.53(13) 2_546 . ?
O3 Co1 O4 117.22(13) 2_546 1_655 ?
O3 Co1 N1 89.48(13) 2_546 . ?
O3 Co1 N2 95.75(14) 2_546 1_546 ?
O4 Co1 O1 99.75(12) 1_655 . ?
O4 Co1 O2 157.24(13) 1_655 . ?
O4 Co1 N1 85.55(13) 1_655 . ?
O4 Co1 N2 87.23(13) 1_655 1_546 ?
N1 Co1 O1 87.44(13) . . ?
N1 Co1 O2 94.39(14) . . ?
N2 Co1 O1 91.66(13) 1_546 . ?
N2 Co1 O2 91.42(14) 1_546 . ?
N2 Co1 N1 172.47(15) 1_546 . ?
C37 O1 Co1 91.6(3) . . ?
C37 O2 Co1 88.5(3) . . ?
C38 O3 Co1 153.2(3) . 2_546 ?
C38 O4 Co1 125.2(3) . 1_455 ?
C39 O5 H5 109.5 . . ?
C1 N1 Co1 117.6(3) . . ?
C5 N1 Co1 125.9(3) . . ?
C5 N1 C1 116.5(4) . . ?
C25 N2 Co1 121.8(3) . 1_564 ?
C30 N2 Co1 121.7(3) . 1_564 ?
C30 N2 C25 116.5(4) . . ?
C8 N3 B1 124.3(3) . . ?
C9 N3 C8 107.9(3) . . ?
C9 N3 B1 127.3(4) . . ?
C19 N4 B1 123.4(3) . . ?
C22 N4 C19 108.7(4) . . ?
C22 N4 B1 126.4(4) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(5) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 116.6(4) . . ?
C2 C3 C6 119.8(4) . . ?
C4 C3 C6 123.6(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C7 C6 C3 126.5(4) . . ?
C7 C6 C9 108.0(4) . . ?
C9 C6 C3 125.4(4) . . ?
C6 C7 C8 106.3(4) . . ?
C6 C7 C10 125.8(4) . . ?
C8 C7 C10 127.8(4) . . ?
N3 C8 C7 108.7(4) . . ?
N3 C8 C12 120.1(4) . . ?
C12 C8 C7 131.2(4) . . ?
N3 C9 C6 109.1(4) . . ?
N3 C9 C11 122.1(4) . . ?
C6 C9 C11 128.8(4) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 118.6(4) . . ?
C19 C12 C8 120.4(4) . . ?
C19 C12 C13 121.0(4) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 C18 118.7(4) . . ?
C18 C13 C12 120.0(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18 119.6 . . ?
N4 C19 C12 120.3(4) . . ?
N4 C19 C20 108.4(3) . . ?
C12 C19 C20 131.1(4) . . ?
C19 C20 C23 128.3(4) . . ?
C21 C20 C19 105.7(4) . . ?
C21 C20 C23 125.9(4) . . ?
C20 C21 C22 107.9(4) . . ?
C20 C21 C27 129.4(4) . . ?
C22 C21 C27 122.6(4) . . ?
N4 C22 C21 109.2(4) . . ?
N4 C22 C24 122.4(4) . . ?
C21 C22 C24 128.2(4) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25 118.3 . . ?
N2 C25 C26 123.4(5) . . ?
C26 C25 H25 118.3 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C21 118.9(4) . . ?
C29 C27 C21 124.7(4) . . ?
C29 C27 C26 116.3(4) . . ?
C27 C29 H29 120.0 . . ?
C27 C29 C30 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
N2 C30 C29 123.3(4) . . ?
N2 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C32 C31 C37 121.8(4) . . ?
C36 C31 C32 118.6(4) . . ?
C36 C31 C37 119.6(4) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C34 118.7(4) . . ?
C32 C33 C38 121.2(4) . . ?
C34 C33 C38 120.0(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.8(5) . . ?
C34 C35 C39 123.0(5) . . ?
C36 C35 C39 117.1(5) . . ?
C31 C36 C35 121.1(5) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
O1 C37 O2 122.3(5) . . ?
O1 C37 C31 121.0(4) . . ?
O2 C37 C31 116.5(4) . . ?
O3 C38 O4 125.1(4) . . ?
O3 C38 C33 118.1(4) . . ?
O4 C38 C33 116.8(4) . . ?
O5 C39 C35 114.7(5) . . ?
O6 C39 O5 121.8(5) . . ?
O6 C39 C35 123.5(5) . . ?
F1 B1 F2 110.3(4) . . ?
F1 B1 N3 109.7(4) . . ?
F1 B1 N4 108.7(4) . . ?
F2 B1 N3 110.8(4) . . ?
F2 B1 N4 110.7(4) . . ?
N3 B1 N4 106.5(3) . . ?
H7A O7 H7B 104.5 . . ?
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 O1 2.223(3) . ?
Co1 O2 2.250(3) . ?
Co1 O3 2.033(3) 2_546 ?
Co1 O4 2.056(3) 1_655 ?
Co1 N1 2.142(4) . ?
Co1 N2 2.123(4) 1_546 ?
F1 B1 1.381(6) . ?
F2 B1 1.385(6) . ?
O1 C37 1.193(5) . ?
O2 C37 1.265(5) . ?
O3 Co1 2.033(3) 2_546 ?
O3 C38 1.245(5) . ?
O4 Co1 2.056(3) 1_455 ?
O4 C38 1.260(5) . ?
O5 H5 0.8400 . ?
O5 C39 1.319(6) . ?
O6 C39 1.221(6) . ?
N1 C1 1.348(6) . ?
N1 C5 1.339(6) . ?
N2 Co1 2.123(4) 1_564 ?
N2 C25 1.340(6) . ?
N2 C30 1.337(6) . ?
N3 C8 1.396(5) . ?
N3 C9 1.361(5) . ?
N3 B1 1.543(6) . ?
N4 C19 1.388(5) . ?
N4 C22 1.341(5) . ?
N4 B1 1.547(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(6) . ?
C3 C4 1.397(6) . ?
C3 C6 1.474(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.395(6) . ?
C6 C9 1.409(6) . ?
C7 C8 1.417(6) . ?
C7 C10 1.496(6) . ?
C8 C12 1.414(6) . ?
C9 C11 1.483(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.478(6) . ?
C12 C19 1.405(6) . ?
C13 C14 1.383(7) . ?
C13 C18 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.429(6) . ?
C20 C21 1.395(6) . ?
C20 C23 1.496(6) . ?
C21 C22 1.413(6) . ?
C21 C27 1.475(6) . ?
C22 C24 1.496(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.373(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(6) . ?
C27 C29 1.383(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(6) . ?
C31 C36 1.387(6) . ?
C31 C37 1.548(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(6) . ?
C33 C34 1.403(6) . ?
C33 C38 1.524(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(6) . ?
C35 C36 1.389(7) . ?
C35 C39 1.468(7) . ?
C36 H36 0.9500 . ?
O7 H7A 0.8498 . ?
O7 H7B 0.8501 . ?
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 O1 C37 O2 2.6(5) . . . . ?
Co1 O1 C37 C31 -172.7(4) . . . . ?
Co1 O2 C37 O1 -2.6(5) . . . . ?
Co1 O2 C37 C31 173.0(3) . . . . ?
Co1 O3 C38 O4 71.4(9) 2_546 . . . ?
Co1 O3 C38 C33 -107.0(7) 2_546 . . . ?
Co1 O4 C38 O3 -3.8(6) 1_455 . . . ?
Co1 O4 C38 C33 174.6(3) 1_455 . . . ?
Co1 N1 C1 C2 179.7(4) . . . . ?
Co1 N1 C5 C4 -179.9(3) . . . . ?
Co1 N2 C25 C26 -179.6(4) 1_564 . . . ?
Co1 N2 C30 C29 178.2(3) 1_564 . . . ?
N1 C1 C2 C3 0.0(8) . . . . ?
N2 C25 C26 C27 2.2(8) . . . . ?
N3 C8 C12 C13 172.0(4) . . . . ?
N3 C8 C12 C19 -7.1(7) . . . . ?
N4 C19 C20 C21 -1.3(5) . . . . ?
N4 C19 C20 C23 178.2(4) . . . . ?
C1 N1 C5 C4 -0.7(7) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C6 179.4(5) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C2 C3 C6 C7 52.0(7) . . . . ?
C2 C3 C6 C9 -124.6(5) . . . . ?
C3 C4 C5 N1 0.5(7) . . . . ?
C3 C6 C7 C8 -176.0(4) . . . . ?
C3 C6 C7 C10 7.3(8) . . . . ?
C3 C6 C9 N3 177.4(4) . . . . ?
C3 C6 C9 C11 0.5(8) . . . . ?
C4 C3 C6 C7 -128.4(5) . . . . ?
C4 C3 C6 C9 55.1(7) . . . . ?
C5 N1 C1 C2 0.5(7) . . . . ?
C6 C3 C4 C5 -179.7(4) . . . . ?
C6 C7 C8 N3 -2.0(5) . . . . ?
C6 C7 C8 C12 177.2(5) . . . . ?
C7 C6 C9 N3 0.3(6) . . . . ?
C7 C6 C9 C11 -176.6(5) . . . . ?
C7 C8 C12 C13 -7.2(8) . . . . ?
C7 C8 C12 C19 173.8(5) . . . . ?
C8 N3 C9 C6 -1.5(5) . . . . ?
C8 N3 C9 C11 175.6(5) . . . . ?
C8 N3 B1 F1 -98.0(5) . . . . ?
C8 N3 B1 F2 140.0(4) . . . . ?
C8 N3 B1 N4 19.5(6) . . . . ?
C8 C12 C13 C14 -82.1(6) . . . . ?
C8 C12 C13 C18 96.5(5) . . . . ?
C8 C12 C19 N4 0.7(7) . . . . ?
C8 C12 C19 C20 -173.5(5) . . . . ?
C9 N3 C8 C7 2.2(5) . . . . ?
C9 N3 C8 C12 -177.1(4) . . . . ?
C9 N3 B1 F1 72.6(6) . . . . ?
C9 N3 B1 F2 -49.4(6) . . . . ?
C9 N3 B1 N4 -169.9(4) . . . . ?
C9 C6 C7 C8 1.1(5) . . . . ?
C9 C6 C7 C10 -175.7(5) . . . . ?
C10 C7 C8 N3 174.7(4) . . . . ?
C10 C7 C8 C12 -6.1(9) . . . . ?
C12 C13 C14 C15 178.3(5) . . . . ?
C12 C13 C18 C17 -178.0(4) . . . . ?
C12 C19 C20 C21 173.5(5) . . . . ?
C12 C19 C20 C23 -7.0(8) . . . . ?
C13 C12 C19 N4 -178.3(4) . . . . ?
C13 C12 C19 C20 7.4(8) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C14 C13 C18 C17 0.7(7) . . . . ?
C14 C15 C16 C17 0.0(9) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C16 C17 C18 C13 -0.7(8) . . . . ?
C18 C13 C14 C15 -0.3(7) . . . . ?
C19 N4 C22 C21 0.8(5) . . . . ?
C19 N4 C22 C24 -175.5(4) . . . . ?
C19 N4 B1 F1 92.1(5) . . . . ?
C19 N4 B1 F2 -146.6(4) . . . . ?
C19 N4 B1 N3 -26.0(6) . . . . ?
C19 C12 C13 C14 96.9(6) . . . . ?
C19 C12 C13 C18 -84.4(6) . . . . ?
C19 C20 C21 C22 1.8(5) . . . . ?
C19 C20 C21 C27 -174.3(5) . . . . ?
C20 C21 C22 N4 -1.6(6) . . . . ?
C20 C21 C22 C24 174.4(5) . . . . ?
C20 C21 C27 C26 130.5(5) . . . . ?
C20 C21 C27 C29 -49.8(7) . . . . ?
C21 C27 C29 C30 -176.6(4) . . . . ?
C22 N4 C19 C12 -175.1(4) . . . . ?
C22 N4 C19 C20 0.4(5) . . . . ?
C22 N4 B1 F1 -72.6(6) . . . . ?
C22 N4 B1 F2 48.8(6) . . . . ?
C22 N4 B1 N3 169.4(4) . . . . ?
C22 C21 C27 C26 -45.1(7) . . . . ?
C22 C21 C27 C29 134.7(5) . . . . ?
C23 C20 C21 C22 -177.8(4) . . . . ?
C23 C20 C21 C27 6.1(8) . . . . ?
C25 N2 C30 C29 -3.0(7) . . . . ?
C25 C26 C27 C21 175.3(4) . . . . ?
C25 C26 C27 C29 -4.5(7) . . . . ?
C26 C27 C29 C30 3.1(7) . . . . ?
C27 C21 C22 N4 174.8(4) . . . . ?
C27 C21 C22 C24 -9.2(8) . . . . ?
C27 C29 C30 N2 0.6(7) . . . . ?
C30 N2 C25 C26 1.6(7) . . . . ?
C31 C32 C33 C34 0.3(7) . . . . ?
C31 C32 C33 C38 176.3(4) . . . . ?
C32 C31 C36 C35 1.8(7) . . . . ?
C32 C31 C37 O1 -168.0(4) . . . . ?
C32 C31 C37 O2 16.3(6) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C32 C33 C38 O3 6.4(6) . . . . ?
C32 C33 C38 O4 -172.1(4) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C33 C34 C35 C39 176.7(4) . . . . ?
C34 C33 C38 O3 -177.6(4) . . . . ?
C34 C33 C38 O4 3.9(6) . . . . ?
C34 C35 C36 C31 -1.3(7) . . . . ?
C34 C35 C39 O5 5.3(7) . . . . ?
C34 C35 C39 O6 -176.4(5) . . . . ?
C36 C31 C32 C33 -1.3(7) . . . . ?
C36 C31 C37 O1 14.5(7) . . . . ?
C36 C31 C37 O2 -161.1(4) . . . . ?
C36 C35 C39 O5 -178.1(4) . . . . ?
C36 C35 C39 O6 0.2(8) . . . . ?
C37 C31 C32 C33 -178.8(4) . . . . ?
C37 C31 C36 C35 179.4(4) . . . . ?
C38 C33 C34 C35 -175.8(4) . . . . ?
C39 C35 C36 C31 -178.0(4) . . . . ?
B1 N3 C8 C7 174.4(4) . . . . ?
B1 N3 C8 C12 -5.0(7) . . . . ?
B1 N3 C9 C6 -173.4(4) . . . . ?
B1 N3 C9 C11 3.7(8) . . . . ?
B1 N4 C19 C12 17.9(7) . . . . ?
B1 N4 C19 C20 -166.6(4) . . . . ?
B1 N4 C22 C21 167.3(4) . . . . ?
B1 N4 C22 C24 -9.0(7) . . . . ?
