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#$Date: 2025-08-18 18:33:07 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/03/1540397.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_1540397
loop_
_publ_author_name
'Mlateček, Martin'
'Dostál, Libor'
'R°užičková, Zdeňka'
'Honzíček, Jan'
'Holubová, Jana'
'Erben, Milan'
_publ_section_title
;
 The first scorpionate ligand based on diazaphosphole.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20242
_journal_page_last               20253
_journal_paper_doi               10.1039/c5dt03589a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H22 B2 Co N12 P6, 2(C7 H8)'
_chemical_formula_sum            'C38 H38 B2 Co N12 P6'
_chemical_formula_weight         929.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.726(6)
_cell_angle_beta                 99.272(4)
_cell_angle_gamma                112.266(5)
_cell_formula_units_Z            2
_cell_length_a                   11.1320(5)
_cell_length_b                   13.7490(10)
_cell_length_c                   15.6951(14)
_cell_measurement_reflns_used    40073
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2186.9(3)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0505
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39918
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.197
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.057
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9824
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0673
_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)+(0.0454P)²+13.9183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8256
_reflns_number_total             9824
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03589a1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 1540394--1540403.cif.'
_cod_database_code               1540397
_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.
;
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
Co1 Co 1.0000 0.0000 0.0000 0.01572(17) Uani 1 2 d S . P
Co2 Co 1.0000 0.5000 0.5000 0.01840(18) Uani 1 2 d S . P
P4 P 1.02125(12) 0.49252(10) 0.20553(8) 0.0280(3) Uani 1 1 d . . .
P3 P 0.96851(13) 0.12859(10) 0.26770(8) 0.0291(3) Uani 1 1 d . . .
P1 P 1.23834(11) 0.34780(9) -0.05097(8) 0.0246(2) Uani 1 1 d . . .
P2 P 0.59378(12) -0.05293(10) -0.17000(9) 0.0301(3) Uani 1 1 d . . .
P6 P 0.70407(15) 0.66019(13) 0.51211(9) 0.0394(3) Uani 1 1 d . . .
P5 P 0.73778(15) 0.14612(10) 0.43613(9) 0.0370(3) Uani 1 1 d . . .
C19 C 0.5956(4) 0.4014(3) 0.2925(3) 0.0214(8) Uani 1 1 d . . .
N8 N 0.8581(3) 0.4700(3) 0.3107(2) 0.0199(7) Uani 1 1 d . . .
N5 N 0.9483(4) 0.0561(3) 0.1087(2) 0.0200(7) Uani 1 1 d . . .
N2 N 1.0115(3) 0.2254(3) -0.0181(2) 0.0175(7) Uani 1 1 d . . .
N3 N 0.8181(4) -0.0073(3) -0.0651(2) 0.0209(7) Uani 1 1 d . . .
N4 N 0.7833(3) 0.0762(3) -0.0546(2) 0.0185(7) Uani 1 1 d . . .
N6 N 0.9054(3) 0.1369(3) 0.1026(2) 0.0185(7) Uani 1 1 d . . .
N9 N 0.8455(4) 0.3502(3) 0.4721(2) 0.0237(8) Uani 1 1 d . . .
N11 N 0.8534(4) 0.5567(3) 0.4931(2) 0.0248(8) Uani 1 1 d . . .
C2 C 1.0876(4) 0.3272(3) -0.0223(3) 0.0223(8) Uani 1 1 d . . .
H2 H 1.0613 0.3819 -0.0108 0.027 Uiso 1 1 d R U .
N12 N 0.7480(4) 0.5185(3) 0.4268(2) 0.0223(7) Uani 1 1 d . . .
N10 N 0.7463(3) 0.3328(3) 0.4026(2) 0.0210(7) Uani 1 1 d . . .
C4 C 0.6682(4) 0.0641(4) -0.1059(3) 0.0256(9) Uani 1 1 d . . .
H4 H 0.6318 0.1149 -0.1066 0.031 Uiso 1 1 d R U .
C12 C 0.8025(4) 0.3297(4) -0.0443(3) 0.0245(9) Uani 1 1 d . . .
H12 H 0.8672 0.3466 -0.0787 0.029 Uiso 1 1 d R U .
C14 C 0.8632(4) 0.4532(3) 0.2272(3) 0.0232(9) Uani 1 1 d . . .
H14 H 0.7882 0.4227 0.1848 0.028 Uiso 1 1 d R U .
N7 N 0.9790(4) 0.5120(3) 0.3625(2) 0.0243(8) Uani 1 1 d . . .
N1 N 1.0716(4) 0.1588(3) -0.0334(2) 0.0204(7) Uani 1 1 d . . .
C8 C 0.6900(4) 0.2262(3) 0.0597(3) 0.0236(9) Uani 1 1 d . . .
H8 H 0.6780 0.1722 0.0967 0.028 Uiso 1 1 d R U .
C3 C 0.7284(5) -0.0805(4) -0.1225(3) 0.0263(9) Uani 1 1 d . . .
H3 H 0.7365 -0.1435 -0.1362 0.032 Uiso 1 1 d R U .
C7 C 0.7917(4) 0.2494(3) 0.0116(3) 0.0206(8) Uani 1 1 d . . .
C10 C 0.6238(5) 0.3623(4) 0.0010(3) 0.0262(9) Uani 1 1 d . . .
H10 H 0.5710 0.4011 -0.0009 0.031 Uiso 1 1 d R U .
C13 C 1.0728(5) 0.5298(4) 0.3156(3) 0.0288(10) Uani 1 1 d . . .
H13 H 1.1618 0.5607 0.3402 0.035 Uiso 1 1 d R U .
C5 C 0.9830(5) 0.0420(4) 0.1910(3) 0.0242(9) Uani 1 1 d . . .
H5 H 1.0128 -0.0110 0.2069 0.029 Uiso 1 1 d R U .
B2 B 0.7346(5) 0.4299(4) 0.3564(3) 0.0209(9) Uani 1 1 d . . .
C20 C 0.4787(5) 0.3302(4) 0.3148(3) 0.0285(10) Uani 1 1 d . . .
H20 H 0.4837 0.2919 0.3628 0.034 Uiso 1 1 d R U .
C15 C 0.8501(5) 0.2597(4) 0.4968(3) 0.0298(10) Uani 1 1 d . . .
H15 H 0.9104 0.2573 0.5443 0.036 Uiso 1 1 d R U .
C21 C 0.3565(5) 0.3145(4) 0.2670(3) 0.0344(11) Uani 1 1 d . . .
H21 H 0.2808 0.2680 0.2845 0.041 Uiso 1 1 d R U .
C16 C 0.6830(5) 0.2299(4) 0.3750(3) 0.0287(10) Uani 1 1 d . . .
H16 H 0.6155 0.2058 0.3270 0.034 Uiso 1 1 d R U .
C23 C 0.4583(5) 0.4390(4) 0.1705(3) 0.0299(10) Uani 1 1 d . . .
H23 H 0.4523 0.4744 0.1209 0.036 Uiso 1 1 d R U .
C11 C 0.7210(5) 0.3857(4) -0.0496(3) 0.0281(10) Uani 1 1 d . . .
H11 H 0.7313 0.4383 -0.0878 0.034 Uiso 1 1 d R U .
C9 C 0.6070(5) 0.2806(4) 0.0545(3) 0.0270(9) Uani 1 1 d . . .
H9 H 0.5401 0.2622 0.0871 0.032 Uiso 1 1 d R U .
C22 C 0.3448(5) 0.3669(4) 0.1943(3) 0.0327(11) Uani 1 1 d . . .
H22 H 0.2622 0.3549 0.1616 0.039 Uiso 1 1 d R U .
C17 C 0.8437(5) 0.6307(4) 0.5424(3) 0.0328(11) Uani 1 1 d . . .
H17 H 0.9074 0.6651 0.5907 0.039 Uiso 1 1 d R U .
C1 C 1.1887(4) 0.2120(3) -0.0522(3) 0.0238(9) Uani 1 1 d . . .
H1 H 1.2424 0.1781 -0.0653 0.029 Uiso 1 1 d R U .
C6 C 0.9131(5) 0.1842(4) 0.1800(3) 0.0246(9) Uani 1 1 d . . .
H6 H 0.8908 0.2423 0.1858 0.030 Uiso 1 1 d R U .
C24 C 0.5811(5) 0.4570(4) 0.2200(3) 0.0255(9) Uani 1 1 d . . .
H24 H 0.6558 0.5080 0.2049 0.031 Uiso 1 1 d R U .
C18 C 0.6618(5) 0.5647(4) 0.4286(3) 0.0323(11) Uani 1 1 d . . .
H18 H 0.5849 0.5465 0.3876 0.039 Uiso 1 1 d R U .
B1 B 0.8727(5) 0.1748(4) 0.0104(3) 0.0185(9) Uani 1 1 d . . .
C34 C -0.0758(9) 0.8580(8) 0.3650(5) 0.069(2) Uani 1 1 d . . .
H34 H -0.1488 0.8559 0.3877 0.083 Uiso 1 1 d R U .
C28 C 0.4214(8) 0.7041(10) 0.3932(6) 0.092(3) Uani 1 1 d . U .
H28 H 0.3782 0.6681 0.4362 0.110 Uiso 1 1 d R U .
C36 C 0.0179(8) 0.7813(5) 0.2734(4) 0.0560(18) Uani 1 1 d . . .
H36 H 0.0087 0.7277 0.2331 0.067 Uiso 1 1 d R U .
C26 C 0.4915(6) 0.7029(5) 0.2585(4) 0.0498(16) Uani 1 1 d . U .
H26 H 0.4985 0.6660 0.2107 0.060 Uiso 1 1 d R U .
C30 C 0.5378(7) 0.8670(7) 0.3349(6) 0.076(3) Uani 1 1 d . U .
H30 H 0.5743 0.9403 0.3398 0.091 Uiso 1 1 d R U .
C29 C 0.4759(10) 0.8144(9) 0.3972(7) 0.092(3) Uani 1 1 d . U .
H29 H 0.4708 0.8515 0.4455 0.110 Uiso 1 1 d R U .
C25 C 0.5467(6) 0.8101(6) 0.2648(5) 0.0561(18) Uani 1 1 d . . .
C32 C 0.1519(7) 0.9440(5) 0.3619(4) 0.0498(16) Uani 1 1 d . . .
C37 C 0.1418(7) 0.8659(6) 0.3022(4) 0.0558(18) Uani 1 1 d . . .
H37 H 0.2157 0.8683 0.2803 0.067 Uiso 1 1 d R U .
C35 C -0.0887(7) 0.7814(6) 0.3080(5) 0.062(2) Uani 1 1 d . . .
H35 H -0.1709 0.7272 0.2904 0.075 Uiso 1 1 d R U .
C38 C 0.2795(9) 1.0355(6) 0.3899(5) 0.082(3) Uani 1 1 d . . .
H38A H 0.3082 1.0713 0.3403 0.098 Uiso 1 1 d R U .
H38B H 0.3444 1.0104 0.4175 0.098 Uiso 1 1 d R U .
H38C H 0.2684 1.0834 0.4300 0.098 Uiso 1 1 d R U .
C27 C 0.4274(7) 0.6472(8) 0.3208(6) 0.076(2) Uani 1 1 d . U .
H27 H 0.3895 0.5739 0.3144 0.091 Uiso 1 1 d R U .
C33 C 0.0417(9) 0.9383(7) 0.3917(4) 0.063(2) Uani 1 1 d . . .
H33 H 0.0470 0.9917 0.4310 0.076 Uiso 1 1 d R U .
C31 C 0.6186(8) 0.8694(8) 0.1960(6) 0.081(3) Uani 1 1 d . U .
H31A H 0.6315 0.9424 0.2029 0.097 Uiso 1 1 d R U .
H31B H 0.5667 0.8395 0.1400 0.097 Uiso 1 1 d R U .
H31C H 0.7027 0.8637 0.2008 0.097 Uiso 1 1 d R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.139
0 1 0 0.152
-1 0 0 0.142
1 0 0 0.164
0 0 1 0.101
0 0 -1 0.129
1 -1 0 0.180
-1 1 0 0.186
0 1 -1 0.146
0 -1 1 0.096
0 -1 -1 0.144
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
N3 Co1 N3 180.0 2_755 .
N3 Co1 N5 95.09(14) 2_755 .
N3 Co1 N5 84.91(14) . .
N3 Co1 N5 84.91(14) 2_755 2_755
N3 Co1 N5 95.09(14) . 2_755
N5 Co1 N5 180.0 . 2_755
N3 Co1 N1 84.85(14) 2_755 2_755
N3 Co1 N1 95.15(14) . 2_755
N5 Co1 N1 93.39(13) . 2_755
N5 Co1 N1 86.61(13) 2_755 2_755
N3 Co1 N1 95.15(14) 2_755 .
N3 Co1 N1 84.85(14) . .
N5 Co1 N1 86.61(13) . .
N5 Co1 N1 93.39(13) 2_755 .
N1 Co1 N1 180.0 2_755 .
N11 Co2 N11 180.0(2) . 2_766
N11 Co2 N9 85.48(15) . .
N11 Co2 N9 94.52(15) 2_766 .
N11 Co2 N9 94.53(15) . 2_766
N11 Co2 N9 85.48(15) 2_766 2_766
N9 Co2 N9 180.0 . 2_766
N11 Co2 N7 85.26(15) . .
N11 Co2 N7 94.74(15) 2_766 .
N9 Co2 N7 86.69(14) . .
N9 Co2 N7 93.31(14) 2_766 .
N11 Co2 N7 94.74(15) . 2_766
N11 Co2 N7 85.26(15) 2_766 2_766
N9 Co2 N7 93.31(14) . 2_766
N9 Co2 N7 86.69(14) 2_766 2_766
N7 Co2 N7 180.0 . 2_766
C14 P4 C13 85.6(2) . .
C6 P3 C5 85.7(2) . .
C2 P1 C1 85.3(2) . .
C4 P2 C3 85.5(2) . .
C18 P6 C17 85.3(2) . .
C16 P5 C15 85.6(2) . .
C20 C19 C24 116.2(4) . .
C20 C19 B2 120.6(4) . .
C24 C19 B2 122.5(4) . .
C14 N8 N7 113.4(4) . .
C14 N8 B2 128.3(4) . .
N7 N8 B2 117.3(3) . .
C5 N5 N6 110.6(3) . .
C5 N5 Co1 126.9(3) . .
N6 N5 Co1 120.2(3) . .
C2 N2 N1 113.0(3) . .
C2 N2 B1 129.9(3) . .
N1 N2 B1 116.8(3) . .
C3 N3 N4 111.1(4) . .
C3 N3 Co1 129.8(3) . .
N4 N3 Co1 119.0(3) . .
C4 N4 N3 112.4(3) . .
C4 N4 B1 125.9(3) . .
N3 N4 B1 121.6(3) . .
C6 N6 N5 113.2(3) . .
C6 N6 B1 127.2(4) . .
N5 N6 B1 119.0(3) . .
C15 N9 N10 110.5(4) . .
C15 N9 Co2 126.2(3) . .
N10 N9 Co2 120.0(3) . .
C17 N11 N12 110.7(4) . .
C17 N11 Co2 130.3(3) . .
N12 N11 Co2 119.0(3) . .
N2 C2 P1 114.4(3) . .
N2 C2 H2 122.8 . .
P1 C2 H2 122.9 . .
C18 N12 N11 112.7(4) . .
C18 N12 B2 125.5(4) . .
N11 N12 B2 121.8(4) . .
C16 N10 N9 112.7(4) . .
C16 N10 B2 127.8(4) . .
N9 N10 B2 118.6(3) . .
N4 C4 P2 114.8(3) . .
N4 C4 H4 122.6 . .
P2 C4 H4 122.7 . .
C11 C12 C7 122.4(4) . .
C11 C12 H12 118.8 . .
C7 C12 H12 118.8 . .
N8 C14 P4 114.1(3) . .
N8 C14 H14 122.9 . .
P4 C14 H14 122.9 . .
C13 N7 N8 110.2(4) . .
C13 N7 Co2 126.4(3) . .
N8 N7 Co2 120.7(3) . .
C1 N1 N2 110.4(3) . .
C1 N1 Co1 126.2(3) . .
N2 N1 Co1 121.9(3) . .
C9 C8 C7 122.5(4) . .
C9 C8 H8 118.8 . .
C7 C8 H8 118.6 . .
N3 C3 P2 116.2(3) . .
N3 C3 H3 121.8 . .
P2 C3 H3 121.9 . .
C8 C7 C12 115.7(4) . .
C8 C7 B1 120.5(4) . .
C12 C7 B1 123.0(4) . .
C9 C10 C11 119.1(4) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.4 . .
N7 C13 P4 116.6(3) . .
N7 C13 H13 121.9 . .
P4 C13 H13 121.6 . .
N5 C5 P3 116.0(3) . .
N5 C5 H5 121.9 . .
P3 C5 H5 122.1 . .
N8 B2 N10 103.5(3) . .
N8 B2 N12 108.9(3) . .
N10 B2 N12 109.5(3) . .
N8 B2 C19 114.6(3) . .
N10 B2 C19 112.9(4) . .
N12 B2 C19 107.4(4) . .
C21 C20 C19 121.8(4) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
N9 C15 P5 116.7(3) . .
N9 C15 H15 121.6 . .
P5 C15 H15 121.7 . .
C22 C21 C20 121.0(5) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.6 . .
N10 C16 P5 114.5(3) . .
N10 C16 H16 122.9 . .
P5 C16 H16 122.7 . .
C24 C23 C22 120.0(4) . .
C24 C23 H23 119.9 . .
C22 C23 H23 120.1 . .
C10 C11 C12 120.1(4) . .
C10 C11 H11 120.3 . .
C12 C11 H11 119.6 . .
C10 C9 C8 120.1(4) . .
C10 C9 H9 120.1 . .
C8 C9 H9 119.7 . .
C21 C22 C23 118.9(4) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.5 . .
N11 C17 P6 116.2(4) . .
N11 C17 H17 121.9 . .
P6 C17 H17 121.9 . .
N1 C1 P1 116.9(3) . .
N1 C1 H1 121.3 . .
P1 C1 H1 121.8 . .
N6 C6 P3 114.5(3) . .
N6 C6 H6 122.8 . .
P3 C6 H6 122.7 . .
C23 C24 C19 122.0(4) . .
C23 C24 H24 119.0 . .
C19 C24 H24 119.0 . .
N12 C18 P6 115.0(4) . .
N12 C18 H18 122.4 . .
P6 C18 H18 122.6 . .
N4 B1 N2 108.4(3) . .
N4 B1 N6 109.6(3) . .
N2 B1 N6 103.6(3) . .
N4 B1 C7 106.6(3) . .
N2 B1 C7 116.1(3) . .
N6 B1 C7 112.4(3) . .
C35 C34 C33 121.3(8) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.3 . .
C27 C28 C29 118.8(9) . .
C27 C28 H28 119.4 . .
C29 C28 H28 121.7 . .
C35 C36 C37 117.5(7) . .
C35 C36 H36 121.0 . .
C37 C36 H36 121.5 . .
C25 C26 C27 122.3(7) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.8 . .
C29 C30 C25 118.7(9) . .
C29 C30 H30 120.0 . .
C25 C30 H30 121.3 . .
C30 C29 C28 122.0(9) . .
C30 C29 H29 119.9 . .
C28 C29 H29 118.1 . .
C26 C25 C30 120.3(8) . .
C26 C25 C31 121.2(7) . .
C30 C25 C31 118.5(8) . .
C33 C32 C37 118.5(7) . .
C33 C32 C38 120.7(8) . .
C37 C32 C38 120.7(8) . .
C32 C37 C36 120.0(7) . .
C32 C37 H37 120.2 . .
C36 C37 H37 119.9 . .
C34 C35 C36 121.0(7) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
C32 C38 H38A 109.5 . .
C32 C38 H38B 109.1 . .
H38A C38 H38B 109.5 . .
C32 C38 H38C 109.8 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C26 C27 C28 117.8(9) . .
C26 C27 H27 120.4 . .
C28 C27 H27 121.7 . .
C34 C33 C32 121.7(7) . .
C34 C33 H33 119.1 . .
C32 C33 H33 119.2 . .
C25 C31 H31A 109.8 . .
C25 C31 H31B 108.9 . .
H31A C31 H31B 109.5 . .
C25 C31 H31C 109.7 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.081(4) 2_755
Co1 N3 2.082(4) .
Co1 N5 2.112(3) .
Co1 N5 2.112(3) 2_755
Co1 N1 2.127(3) 2_755
Co1 N1 2.127(3) .
Co2 N11 2.047(4) .
Co2 N11 2.047(4) 2_766
Co2 N9 2.108(4) .
Co2 N9 2.108(4) 2_766
Co2 N7 2.148(4) .
Co2 N7 2.148(4) 2_766
P4 C14 1.727(5) .
P4 C13 1.736(5) .
P3 C6 1.723(5) .
P3 C5 1.751(5) .
P1 C2 1.727(5) .
P1 C1 1.734(5) .
P2 C4 1.722(5) .
P2 C3 1.739(5) .
P6 C18 1.718(5) .
P6 C17 1.747(5) .
P5 C16 1.729(5) .
P5 C15 1.734(5) .
C19 C20 1.401(6) .
C19 C24 1.402(6) .
C19 B2 1.607(6) .
N8 C14 1.342(5) .
N8 N7 1.361(5) .
N8 B2 1.569(6) .
N5 C5 1.326(5) .
N5 N6 1.364(5) .
N2 C2 1.343(5) .
N2 N1 1.361(5) .
N2 B1 1.577(6) .
N3 C3 1.321(6) .
N3 N4 1.360(5) .
N4 C4 1.349(6) .
N4 B1 1.576(6) .
N6 C6 1.345(5) .
N6 B1 1.578(6) .
N9 C15 1.324(6) .
N9 N10 1.368(5) .
N11 C17 1.317(6) .
N11 N12 1.365(5) .
C2 H2 0.9299 .
N12 C18 1.341(6) .
N12 B2 1.581(6) .
N10 C16 1.347(6) .
N10 B2 1.566(6) .
C4 H4 0.9300 .
C12 C11 1.389(6) .
C12 C7 1.400(6) .
C12 H12 0.9299 .
C14 H14 0.9300 .
N7 C13 1.322(6) .
N1 C1 1.315(5) .
C8 C9 1.387(6) .
C8 C7 1.400(6) .
C8 H8 0.9300 .
C3 H3 0.9300 .
C7 B1 1.603(6) .
C10 C9 1.384(7) .
C10 C11 1.387(7) .
C10 H10 0.9299 .
C13 H13 0.9300 .
C5 H5 0.9301 .
C20 C21 1.381(7) .
C20 H20 0.9300 .
C15 H15 0.9299 .
C21 C22 1.373(7) .
C21 H21 0.9300 .
C16 H16 0.9300 .
C23 C24 1.389(6) .
C23 C22 1.390(7) .
C23 H23 0.9300 .
C11 H11 0.9300 .
C9 H9 0.9299 .
C22 H22 0.9300 .
C17 H17 0.9300 .
C1 H1 0.9301 .
C6 H6 0.9300 .
C24 H24 0.9300 .
C18 H18 0.9301 .
C34 C35 1.323(12) .
C34 C33 1.351(12) .
C34 H34 0.9299 .
C28 C27 1.396(13) .
C28 C29 1.400(15) .
C28 H28 0.9299 .
C36 C35 1.382(11) .
C36 C37 1.425(10) .
C36 H36 0.9300 .
C26 C25 1.360(10) .
C26 C27 1.372(11) .
C26 H26 0.9299 .
C30 C29 1.346(14) .
C30 C25 1.380(9) .
C30 H30 0.9299 .
C29 H29 0.9301 .
C25 C31 1.510(12) .
C32 C33 1.358(11) .
C32 C37 1.375(10) .
C32 C38 1.492(10) .
C37 H37 0.9300 .
C35 H35 0.9301 .
C38 H38A 0.9600 .
C38 H38B 0.9599 .
C38 H38C 0.9601 .
C27 H27 0.9300 .
C33 H33 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9599 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139047543
