#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:45:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180154 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105016.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_7105016
loop_
_publ_author_name
'Szymczak, Nathaniel K'
'Berben, Louise A'
'Peters, Jonas C'
_publ_section_title
;
 Redox rich dicobalt macrocycles as templates for multi-electron
 transformations.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6729
_journal_page_last               6731
_journal_paper_doi               10.1039/b913946j
_journal_year                    2009
_chemical_formula_sum            'C24 H28 B2 Cl4 Co2 F4 N12 O20'
_chemical_formula_weight         1161.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.927(2)
_cell_angle_beta                 94.988(2)
_cell_angle_gamma                113.2930(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3016(10)
_cell_length_b                   12.7344(11)
_cell_length_c                   19.140(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.27
_cell_volume                     2403.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66218
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_correction_T_min  0.6595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta. Cryst.'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.782
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         14390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0854P)²+4.0362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                10927
_reflns_number_total             14390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913946j.txt
_cod_data_source_block           nks3297a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.06424(3) 0.05615(3) 0.100069(19) 0.02033(9) Uani 1 1 d . . .
Co2 Co 0.43367(4) 0.58906(4) 0.46129(2) 0.03322(11) Uani 1 1 d . A .
N1 N 0.3769(3) 0.5841(3) 0.35534(15) 0.0405(6) Uani 1 1 d . . .
N2 N 0.4662(3) 0.4481(2) 0.39896(14) 0.0319(5) Uani 1 1 d . . .
N3 N 0.4994(3) 0.6233(2) 0.57271(13) 0.0316(5) Uani 1 1 d . . .
N4 N 0.4024(3) 0.7375(3) 0.50860(16) 0.0383(6) Uani 1 1 d . . .
N5 N 0.0459(4) 0.3417(5) 0.4437(3) 0.0947(19) Uani 1 1 d . . .
N7 N 0.1531(2) 0.0005(2) 0.17020(12) 0.0259(5) Uani 1 1 d . . .
N8 N -0.0237(2) 0.1322(2) 0.04169(12) 0.0221(4) Uani 1 1 d . . .
N9 N 0.0698(2) 0.1956(2) 0.17930(12) 0.0250(4) Uani 1 1 d . . .
N10 N -0.2872(3) -0.1777(2) 0.15028(15) 0.0314(5) Uani 1 1 d . . .
N11 N 0.4339(2) 0.2197(2) 0.03630(13) 0.0239(4) Uani 1 1 d . . .
N30 N 0.8887(4) 0.6671(3) 0.2601(3) 0.0685(12) Uani 1 1 d . . .
N40 N 0.0751(2) -0.0885(2) 0.03033(12) 0.0227(4) Uani 1 1 d . . .
B1 B 0.1313(4) 0.1303(3) 0.27897(19) 0.0335(7) Uani 1 1 d . . .
B2 B 0.2855(5) 0.7257(5) 0.3928(3) 0.0549(12) Uani 1 1 d . . .
Cl3 Cl 0.76550(7) 0.49033(6) 0.95171(4) 0.03119(15) Uani 1 1 d . . .
Cl4 Cl 0.65477(7) 0.15728(6) 0.17540(4) 0.03009(15) Uani 1 1 d . . .
O1 O 0.3721(3) 0.8021(3) 0.46710(16) 0.0495(6) Uani 1 1 d . . .
O2 O 0.3516(3) 0.6744(3) 0.33897(15) 0.0495(6) Uani 1 1 d . . .
O3 O 0.6197(4) 0.7159(4) 0.4611(2) 0.0657(9) Uani 1 1 d . . .
O4 O 0.2608(3) 0.4674(2) 0.47616(14) 0.0483(6) Uani 1 1 d . . .
O5 O 0.6948(3) 0.1348(3) 0.24084(15) 0.0562(8) Uani 1 1 d . . .
O6 O 0.7115(2) 0.1124(2) 0.11726(14) 0.0388(5) Uani 1 1 d . . .
O7 O 0.6972(3) 0.2835(2) 0.1881(2) 0.0641(9) Uani 1 1 d . . .
O8 O 0.5134(2) 0.0988(2) 0.15370(14) 0.0451(6) Uani 1 1 d . . .
O9 O 0.6259(3) 0.4187(3) 0.92728(16) 0.0553(8) Uani 1 1 d . . .
O10 O 0.8053(3) 0.4876(2) 1.02450(13) 0.0428(6) Uani 1 1 d . . .
O11 O 0.7952(2) 0.6106(2) 0.95140(15) 0.0392(5) Uani 1 1 d . . .
O12 O 0.8343(3) 0.4432(3) 0.90193(15) 0.0499(7) Uani 1 1 d . . .
O13 O 0.25235(19) 0.17328(17) 0.08780(11) 0.0247(4) Uani 1 1 d . . .
O14 O -0.12177(19) -0.07485(18) 0.10055(11) 0.0269(4) Uani 1 1 d . . .
O15 O 0.2042(2) 0.06259(19) 0.24342(11) 0.0319(4) Uani 1 1 d . . .
O16 O 0.1352(2) 0.23083(19) 0.25114(11) 0.0304(4) Uani 1 1 d . . .
O30 O 0.7024(5) 0.6231(5) 0.3011(3) 0.1199(19) Uani 1 1 d . . .
F1 F 0.2009(2) 0.18706(19) 0.35075(10) 0.0417(5) Uani 1 1 d . . .
F2 F 0.00208(19) 0.05159(19) 0.27429(11) 0.0414(5) Uani 1 1 d . . .
F3 F 0.1746(2) 0.6360(3) 0.40081(15) 0.0628(7) Uani 1 1 d . . .
F4 F 0.2590(3) 0.8056(3) 0.36349(17) 0.0735(8) Uani 1 1 d . . .
C1 C 0.4370(3) 0.4269(3) 0.32588(16) 0.0327(6) Uani 1 1 d . . .
C2 C 0.4442(3) 0.3281(3) 0.27783(16) 0.0373(7) Uani 1 1 d . . .
H2 H 0.4248 0.3128 0.2261 0.045 Uiso 1 1 calc R . .
C3 C 0.3974(3) 0.5132(3) 0.30247(16) 0.0364(7) Uani 1 1 d . . .
C4 C 0.3863(4) 0.5143(4) 0.22455(18) 0.0444(8) Uani 1 1 d . . .
H4A H 0.3521 0.5720 0.2184 0.067 Uiso 1 1 calc R . .
H4B H 0.3262 0.4342 0.1922 0.067 Uiso 1 1 calc R . .
H4C H 0.4733 0.5376 0.2118 0.067 Uiso 1 1 calc R . .
C6 C 0.4793(5) 0.9187(3) 0.6160(2) 0.0529(10) Uani 1 1 d . . .
H6A H 0.4566 0.9554 0.5805 0.079 Uiso 1 1 calc R . .
H6B H 0.5727 0.9644 0.6393 0.079 Uiso 1 1 calc R . .
H6C H 0.4259 0.9191 0.6537 0.079 Uiso 1 1 calc R . .
C7 C 0.4527(3) 0.7924(3) 0.57698(19) 0.0389(7) Uani 1 1 d . . .
C8 C 0.5201(3) 0.7458(3) 0.69301(18) 0.0385(7) Uani 1 1 d . . .
H8 H 0.5147 0.8135 0.7241 0.046 Uiso 1 1 calc R . .
C9 C 0.4918(3) 0.7199(3) 0.61648(17) 0.0331(6) Uani 1 1 d . . .
C10 C 0.1558(4) 0.4073(5) 0.4326(3) 0.0638(13) Uani 1 1 d . A .
H10 H 0.1569 0.4104 0.3835 0.077 Uiso 1 1 calc R . .
C11 C 0.0601(10) 0.3069(9) 0.5202(6) 0.141(3) Uiso 1 1 d . . .
H11A H 0.0439 0.2225 0.5085 0.212 Uiso 1 1 calc R . .
H11B H -0.0042 0.3199 0.5481 0.212 Uiso 1 1 calc R . .
H11C H 0.1492 0.3576 0.5497 0.212 Uiso 1 1 calc R . .
C12 C -0.0741(9) 0.2830(8) 0.3873(5) 0.124(3) Uiso 1 1 d . . .
H12A H -0.1382 0.3124 0.4036 0.186 Uiso 1 1 calc R . .
H12B H -0.1108 0.1962 0.3788 0.186 Uiso 1 1 calc R . .
H12C H -0.0539 0.3010 0.3416 0.186 Uiso 1 1 calc R . .
C14 C 0.0306(3) 0.2700(2) 0.16123(16) 0.0265(5) Uani 1 1 d . . .
C15 C 0.0430(3) 0.3848(3) 0.21120(19) 0.0368(7) Uani 1 1 d . . .
H15A H -0.0445 0.3777 0.2180 0.055 Uiso 1 1 calc R . .
H15B H 0.0837 0.4496 0.1896 0.055 Uiso 1 1 calc R . .
H15C H 0.0980 0.4028 0.2589 0.055 Uiso 1 1 calc R . .
C16 C -0.0302(3) 0.2308(2) 0.08216(16) 0.0245(5) Uani 1 1 d . . .
C17 C 0.1397(3) -0.2473(3) 0.02319(17) 0.0286(6) Uani 1 1 d . . .
H17 H 0.1796 -0.2862 0.0468 0.034 Uiso 1 1 calc R . .
C18 C 0.1315(3) -0.1440(2) 0.06336(15) 0.0253(5) Uani 1 1 d . . .
C19 C 0.0895(3) -0.2910(3) -0.05054(17) 0.0283(5) Uani 1 1 d . . .
H19 H 0.0945 -0.3604 -0.0797 0.034 Uiso 1 1 calc R . .
C20 C 0.1837(3) -0.0864(3) 0.14383(16) 0.0282(5) Uani 1 1 d . . .
C21 C 0.2654(3) -0.1264(3) 0.18715(19) 0.0389(7) Uani 1 1 d . . .
H21A H 0.3574 -0.0877 0.1827 0.058 Uiso 1 1 calc R . .
H21B H 0.2329 -0.2136 0.1681 0.058 Uiso 1 1 calc R . .
H21C H 0.2595 -0.1041 0.2390 0.058 Uiso 1 1 calc R . .
C22 C 0.3218(3) 0.1445(2) 0.04623(15) 0.0233(5) Uani 1 1 d . . .
H22 H 0.2909 0.0620 0.0200 0.028 Uiso 1 1 calc R . .
C23 C 0.4904(3) 0.3481(3) 0.07573(18) 0.0321(6) Uani 1 1 d . . .
H23A H 0.4193 0.3717 0.0856 0.048 Uiso 1 1 calc R . .
H23B H 0.5419 0.3937 0.0456 0.048 Uiso 1 1 calc R . .
H23C H 0.5476 0.3647 0.1224 0.048 Uiso 1 1 calc R . .
C24 C -0.1976(3) -0.0773(2) 0.14439(15) 0.0257(5) Uani 1 1 d . . .
H24 H -0.1904 -0.0033 0.1750 0.031 Uiso 1 1 calc R . .
C25 C -0.2994(3) -0.2944(3) 0.1075(2) 0.0412(8) Uani 1 1 d . . .
H25A H -0.2440 -0.2839 0.0707 0.062 Uiso 1 1 calc R . .
H25B H -0.3913 -0.3457 0.0827 0.062 Uiso 1 1 calc R . .
H25C H -0.2709 -0.3320 0.1404 0.062 Uiso 1 1 calc R . .
C26 C -0.3741(4) -0.1767(4) 0.2023(2) 0.0465(8) Uani 1 1 d . . .
H26A H -0.3585 -0.2153 0.2384 0.070 Uiso 1 1 calc R . .
H26B H -0.4659 -0.2204 0.1758 0.070 Uiso 1 1 calc R . .
H26C H -0.3561 -0.0937 0.2277 0.070 Uiso 1 1 calc R . .
C30 C 0.6628(6) 0.7952(5) 0.4295(3) 0.0416(14) Uani 0.639(8) 1 d P A 1
H30 H 0.6244 0.7693 0.3787 0.050 Uiso 0.639(8) 1 calc PR A 1
N12 N 0.7509(5) 0.9070(4) 0.4538(3) 0.0361(11) Uani 0.639(8) 1 d P A 1
C31 C 0.7879(7) 0.9792(6) 0.4043(4) 0.058(2) Uani 0.639(8) 1 d P A 1
H31A H 0.7267 0.9368 0.3566 0.087 Uiso 0.639(8) 1 calc PR A 1
H31B H 0.8775 0.9937 0.3977 0.087 Uiso 0.639(8) 1 calc PR A 1
H31C H 0.7847 1.0560 0.4252 0.087 Uiso 0.639(8) 1 calc PR A 1
C30A C 0.7018(12) 0.7715(11) 0.4884(6) 0.040(2) Uani 0.361(8) 1 d P A 2
N12A N 0.7386(9) 0.8863(8) 0.4923(5) 0.042(2) Uani 0.361(8) 1 d P A 2
C31A C 0.6752(16) 0.9219(12) 0.4378(9) 0.068(4) Uani 0.361(8) 1 d P A 2
C32 C 0.8216(7) 0.9712(5) 0.5354(3) 0.0838(19) Uani 1 1 d . . .
C33 C 0.9567(6) 0.6272(7) 0.2072(4) 0.094(2) Uani 1 1 d . . .
H33A H 0.9108 0.5398 0.1861 0.142 Uiso 1 1 calc R . .
H33B H 1.0470 0.6498 0.2314 0.142 Uiso 1 1 calc R . .
H33C H 0.9587 0.6648 0.1679 0.142 Uiso 1 1 calc R . .
C34 C 0.9393(6) 0.7915(4) 0.3027(7) 0.156(5) Uani 1 1 d . . .
C35 C 0.7737(6) 0.5878(5) 0.2674(5) 0.099(2) Uani 1 1 d . . .
H35 H 0.7472 0.5043 0.2465 0.118 Uiso 1 1 calc R . .
C45 C 0.5145(3) 0.1764(3) -0.00725(17) 0.0301(6) Uani 1 1 d . . .
H45A H 0.5964 0.1935 0.0249 0.045 Uiso 1 1 calc R . .
H45B H 0.5349 0.2168 -0.0452 0.045 Uiso 1 1 calc R . .
H45C H 0.4660 0.0897 -0.0307 0.045 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N9 Co1 N7 94.27(10) . . ?
N9 Co1 N40 172.03(9) . . ?
N7 Co1 N40 77.86(9) . . ?
N9 Co1 N8 77.53(9) . . ?
N7 Co1 N8 171.80(9) . . ?
N40 Co1 N8 110.33(9) . . ?
N9 Co1 O14 99.24(9) . . ?
N7 Co1 O14 90.78(9) . . ?
N40 Co1 O14 82.34(8) . . ?
N8 Co1 O14 90.54(8) . . ?
N9 Co1 O13 87.68(8) . . ?
N7 Co1 O13 89.78(9) . . ?
N40 Co1 O13 90.95(8) . . ?
N8 Co1 O13 89.89(8) . . ?
O14 Co1 O13 172.99(8) . . ?
N1 Co2 O4 100.24(12) . . ?
N1 Co2 N4 94.52(12) . . ?
O4 Co2 N4 94.93(12) . . ?
N1 Co2 N3 170.82(12) . . ?
O4 Co2 N3 84.87(11) . . ?
N4 Co2 N3 77.36(11) . . ?
N1 Co2 O3 87.62(14) . . ?
O4 Co2 O3 172.13(13) . . ?
N4 Co2 O3 84.06(14) . . ?
N3 Co2 O3 87.29(13) . . ?
N1 Co2 N2 77.09(11) . . ?
O4 Co2 N2 89.64(11) . . ?
N4 Co2 N2 171.07(11) . . ?
N3 Co2 N2 110.77(10) . . ?
O3 Co2 N2 92.45(14) . . ?
C3 N1 O2 116.7(3) . . ?
C3 N1 Co2 118.7(2) . . ?
O2 N1 Co2 122.3(2) . . ?
N3 N2 C1 121.4(3) 2_666 . ?
N3 N2 Co2 123.72(19) 2_666 . ?
C1 N2 Co2 114.6(2) . . ?
N2 N3 C9 120.9(3) 2_666 . ?
N2 N3 Co2 124.36(19) 2_666 . ?
C9 N3 Co2 114.4(2) . . ?
C7 N4 O1 116.7(3) . . ?
C7 N4 Co2 117.6(2) . . ?
O1 N4 Co2 121.9(2) . . ?
C10 N5 C12 122.7(7) . . ?
C10 N5 C11 112.4(6) . . ?
C12 N5 C11 123.6(6) . . ?
C20 N7 O15 116.4(2) . . ?
C20 N7 Co1 118.99(19) . . ?
O15 N7 Co1 123.64(18) . . ?
N40 N8 C16 120.2(2) 2 . ?
N40 N8 Co1 124.96(17) 2 . ?
C16 N8 Co1 114.84(18) . . ?
C14 N9 O16 115.8(2) . . ?
C14 N9 Co1 119.41(19) . . ?
O16 N9 Co1 123.67(18) . . ?
C24 N10 C25 121.3(3) . . ?
C24 N10 C26 121.4(3) . . ?
C25 N10 C26 117.2(3) . . ?
C22 N11 C45 120.9(2) . . ?
C22 N11 C23 121.2(2) . . ?
C45 N11 C23 117.4(2) . . ?
C35 N30 C33 119.0(5) . . ?
C35 N30 C34 119.7(6) . . ?
C33 N30 C34 121.2(6) . . ?
N8 N40 C18 120.6(2) 2 . ?
N8 N40 Co1 124.53(17) 2 . ?
C18 N40 Co1 114.77(18) . . ?
F1 B1 F2 112.7(3) . . ?
F1 B1 O16 103.5(3) . . ?
F2 B1 O16 110.2(3) . . ?
F1 B1 O15 104.6(3) . . ?
F2 B1 O15 110.0(3) . . ?
O16 B1 O15 115.6(3) . . ?
F3 B2 F4 113.2(4) . . ?
F3 B2 O2 110.4(4) . . ?
F4 B2 O2 104.3(4) . . ?
F3 B2 O1 109.8(4) . . ?
F4 B2 O1 104.2(4) . . ?
O2 B2 O1 114.8(3) . . ?
O11 Cl3 O9 108.79(16) . . ?
O11 Cl3 O10 110.80(16) . . ?
O9 Cl3 O10 109.08(16) . . ?
O11 Cl3 O12 108.70(16) . . ?
O9 Cl3 O12 109.7(2) . . ?
O10 Cl3 O12 109.72(15) . . ?
O5 Cl4 O7 110.1(2) . . ?
O5 Cl4 O8 109.66(19) . . ?
O7 Cl4 O8 108.44(18) . . ?
O5 Cl4 O6 109.74(15) . . ?
O7 Cl4 O6 109.33(18) . . ?
O8 Cl4 O6 109.59(15) . . ?
N4 O1 B2 113.7(3) . . ?
N1 O2 B2 113.4(3) . . ?
C30A O3 C30 72.6(7) . . ?
C30A O3 Co2 146.9(7) . . ?
C30 O3 Co2 135.0(4) . . ?
C10 O4 Co2 129.0(3) . . ?
C22 O13 Co1 126.16(18) . . ?
C24 O14 Co1 132.06(18) . . ?
N7 O15 B1 114.8(2) . . ?
N9 O16 B1 114.3(2) . . ?
N2 C1 C2 120.0(3) . . ?
N2 C1 C3 115.1(3) . . ?
C2 C1 C3 124.9(3) . . ?
C8 C2 C1 118.7(3) 2_666 . ?
N1 C3 C1 113.5(3) . . ?
N1 C3 C4 125.7(3) . . ?
C1 C3 C4 120.8(3) . . ?
N4 C7 C9 113.3(3) . . ?
N4 C7 C6 126.0(4) . . ?
C9 C7 C6 120.6(3) . . ?
C2 C8 C9 118.8(3) 2_666 . ?
N3 C9 C8 120.2(3) . . ?
N3 C9 C7 115.0(3) . . ?
C8 C9 C7 124.8(3) . . ?
O4 C10 N5 129.0(5) . . ?
N9 C14 C16 113.0(2) . . ?
N9 C14 C15 126.3(3) . . ?
C16 C14 C15 120.7(3) . . ?
N8 C16 C19 121.5(3) . 2 ?
N8 C16 C14 114.8(2) . . ?
C19 C16 C14 123.7(3) 2 . ?
C19 C17 C18 118.7(3) . . ?
N40 C18 C17 121.0(3) . . ?
N40 C18 C20 114.9(2) . . ?
C17 C18 C20 124.1(3) . . ?
C17 C19 C16 118.1(3) . 2 ?
N7 C20 C18 113.0(2) . . ?
N7 C20 C21 125.2(3) . . ?
C18 C20 C21 121.8(3) . . ?
O13 C22 N11 125.0(2) . . ?
O14 C24 N10 123.1(3) . . ?
O3 C30 N12 131.8(6) . . ?
C30 N12 C31 120.9(5) . . ?
C30 N12 C32 123.6(5) . . ?
C31 N12 C32 115.5(5) . . ?
O3 C30A N12A 118.4(10) . . ?
C32 N12A C30A 128.3(10) . . ?
C32 N12A C31A 110.0(10) . . ?
C30A N12A C31A 121.6(10) . . ?
N12A C32 N12 32.5(5) . . ?
O30 C35 N30 119.9(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 N9 2.014(2) . ?
Co1 N7 2.025(2) . ?
Co1 N40 2.053(2) . ?
Co1 N8 2.064(2) . ?
Co1 O14 2.107(2) . ?
Co1 O13 2.1325(19) . ?
Co2 N1 2.051(3) . ?
Co2 O4 2.052(3) . ?
Co2 N4 2.069(3) . ?
Co2 N3 2.076(3) . ?
Co2 O3 2.085(4) . ?
Co2 N2 2.085(3) . ?
N1 C3 1.287(5) . ?
N1 O2 1.386(4) . ?
N2 N3 1.324(4) 2_666 ?
N2 C1 1.344(4) . ?
N3 N2 1.324(4) 2_666 ?
N3 C9 1.349(4) . ?
N4 C7 1.281(4) . ?
N4 O1 1.383(4) . ?
N5 C10 1.264(6) . ?
N5 C12 1.455(10) . ?
N5 C11 1.641(11) . ?
N7 C20 1.289(4) . ?
N7 O15 1.374(3) . ?
N8 N40 1.335(3) 2 ?
N8 C16 1.341(3) . ?
N9 C14 1.295(4) . ?
N9 O16 1.380(3) . ?
N10 C24 1.319(4) . ?
N10 C25 1.460(4) . ?
N10 C26 1.459(4) . ?
N11 C22 1.315(3) . ?
N11 C45 1.462(4) . ?
N11 C23 1.465(4) . ?
N30 C35 1.338(7) . ?
N30 C33 1.440(8) . ?
N30 C34 1.443(7) . ?
N40 N8 1.335(3) 2 ?
N40 C18 1.344(4) . ?
B1 F1 1.383(4) . ?
B1 F2 1.386(4) . ?
B1 O16 1.487(4) . ?
B1 O15 1.504(4) . ?
B2 F3 1.373(6) . ?
B2 F4 1.388(6) . ?
B2 O2 1.498(6) . ?
B2 O1 1.505(6) . ?
Cl3 O11 1.434(2) . ?
Cl3 O9 1.438(3) . ?
Cl3 O10 1.439(2) . ?
Cl3 O12 1.448(3) . ?
Cl4 O5 1.426(3) . ?
Cl4 O7 1.433(3) . ?
Cl4 O8 1.440(2) . ?
Cl4 O6 1.444(2) . ?
O3 C30A 0.924(12) . ?
O3 C30 1.256(6) . ?
O4 C10 1.221(5) . ?
O13 C22 1.257(3) . ?
O14 C24 1.247(3) . ?
O30 C35 1.227(8) . ?
C1 C2 1.405(5) . ?
C1 C3 1.483(5) . ?
C2 C8 1.368(5) 2_666 ?
C3 C4 1.490(4) . ?
C6 C7 1.495(5) . ?
C7 C9 1.491(5) . ?
C8 C2 1.368(5) 2_666 ?
C8 C9 1.400(4) . ?
C14 C16 1.482(4) . ?
C14 C15 1.487(4) . ?
C16 C19 1.401(4) 2 ?
C17 C19 1.362(4) . ?
C17 C18 1.397(4) . ?
C18 C20 1.488(4) . ?
C19 C16 1.401(4) 2 ?
C20 C21 1.498(4) . ?
C30 N12 1.309(7) . ?
N12 C31 1.450(8) . ?
N12 C32 1.549(8) . ?
C30A N12A 1.333(15) . ?
N12A C32 1.168(10) . ?
N12A C31A 1.470(17) . ?
