#------------------------------------------------------------------------------
#$Date: 2023-08-31 02:05:52 +0300 (Thu, 31 Aug 2023) $
#$Revision: 285919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713845.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_7713845
loop_
_publ_author_name
'Chang, Wen-Chieh'
'Du, Wan-Ting'
'Lin, Yi-Xuan'
'Jhang, Ruei-Lin'
'Hsieh, Chung-Hung'
_publ_section_title
;
 Phosphine/Thiolate Containing Dinitrosyl Cobalt Complexes (DNCCs):
 Synthesis, Characterization, Interconversion, X-ray Diffraction
 Identification, and Its NO Releasing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01681A
_journal_year                    2023
_chemical_formula_moiety         'C36 H30 Co N2 O2 P S2'
_chemical_formula_sum            'C36 H30 Co N2 O2 P S2'
_chemical_formula_weight         676.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2018-09-13 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                98.004(7)
_cell_angle_beta                 92.466(6)
_cell_angle_gamma                97.493(7)
_cell_formula_units_Z            4
_cell_length_a                   11.051(3)
_cell_length_b                   16.554(5)
_cell_length_c                   18.159(5)
_cell_measurement_reflns_used    4058
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.42
_cell_volume                     3255.2(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX2'
_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  0.0843
_diffrn_reflns_av_sigmaI/netI    0.1823
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28704
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11299
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1903
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                5038
_reflns_number_total             11299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt01681a2.cif
_cod_data_source_block           a17474
_cod_original_cell_volume        3255.1(17)
_cod_database_code               7713845
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
C1 C 0.0542(5) 0.9682(4) 0.8729(3) 0.0579(17) Uani 1 1 d D . .
C2 C -0.0440(5) 0.9830(4) 0.8303(3) 0.0535(16) Uani 1 1 d D . .
H2 H -0.0762 0.9435 0.7887 0.064 Uiso 1 1 calc R . .
C3 C -0.0966(5) 1.0533(4) 0.8463(4) 0.0648(18) Uani 1 1 d D . .
H3 H -0.1652 1.0617 0.8163 0.078 Uiso 1 1 calc R . .
C4 C -0.0515(6) 1.1109(4) 0.9045(5) 0.096(3) Uani 1 1 d D . .
H4 H -0.0879 1.1597 0.9155 0.116 Uiso 1 1 calc R . .
C5 C 0.0460(7) 1.0984(5) 0.9469(5) 0.146(4) Uani 1 1 d D . .
H5 H 0.0784 1.1390 0.9876 0.175 Uiso 1 1 calc R . .
C6 C 0.0991(6) 1.0274(5) 0.9319(4) 0.118(3) Uani 1 1 d D . .
H6 H 0.1671 1.0193 0.9625 0.142 Uiso 1 1 calc R . .
C7 C 0.0866(5) 0.5939(3) 0.7589(3) 0.0439(14) Uani 1 1 d . . .
C8 C 0.1673(5) 0.5396(4) 0.7362(3) 0.0540(16) Uani 1 1 d . . .
H8 H 0.2499 0.5603 0.7298 0.065 Uiso 1 1 calc R . .
C9 C 0.1292(8) 0.4556(5) 0.7226(3) 0.071(2) Uani 1 1 d . . .
H9 H 0.1859 0.4194 0.7065 0.086 Uiso 1 1 calc R . .
C10 C 0.0115(8) 0.4237(4) 0.7320(3) 0.081(2) Uani 1 1 d . . .
H10 H -0.0139 0.3660 0.7224 0.098 Uiso 1 1 calc R . .
C11 C -0.0675(6) 0.4756(5) 0.7550(3) 0.0731(19) Uani 1 1 d . . .
H11 H -0.1498 0.4541 0.7615 0.088 Uiso 1 1 calc R . .
C12 C -0.0312(5) 0.5600(4) 0.7694(3) 0.0547(16) Uani 1 1 d . . .
H12 H -0.0885 0.5952 0.7869 0.066 Uiso 1 1 calc R . .
C13 C 0.4258(6) 0.8524(3) 0.1876(3) 0.0521(16) Uani 1 1 d . . .
C14 C 0.5409(6) 0.8941(4) 0.2090(3) 0.0551(16) Uani 1 1 d . . .
H14 H 0.5743 0.8939 0.2581 0.066 Uiso 1 1 calc R . .
C15 C 0.6084(6) 0.9360(4) 0.1607(4) 0.0652(18) Uani 1 1 d . . .
H15 H 0.6883 0.9632 0.1765 0.078 Uiso 1 1 calc R . .
C16 C 0.5617(8) 0.9387(4) 0.0906(4) 0.075(2) Uani 1 1 d . . .
H16 H 0.6082 0.9683 0.0578 0.090 Uiso 1 1 calc R . .
C17 C 0.4458(8) 0.8981(5) 0.0675(4) 0.077(2) Uani 1 1 d . . .
H17 H 0.4125 0.8995 0.0187 0.093 Uiso 1 1 calc R . .
C18 C 0.3795(6) 0.8557(4) 0.1156(4) 0.0609(18) Uani 1 1 d . . .
H18 H 0.3000 0.8280 0.0995 0.073 Uiso 1 1 calc R . .
C19 C 0.3560(5) 0.6748(3) 0.4709(3) 0.0465(15) Uani 1 1 d . . .
C20 C 0.2950(5) 0.6928(3) 0.5340(4) 0.0689(19) Uani 1 1 d . . .
H20 H 0.2239 0.7191 0.5306 0.083 Uiso 1 1 calc R . .
C21 C 0.3328(7) 0.6742(4) 0.6018(4) 0.088(2) Uani 1 1 d . . .
H21 H 0.2880 0.6879 0.6442 0.105 Uiso 1 1 calc R . .
C22 C 0.4339(6) 0.6363(4) 0.6088(4) 0.0767(19) Uani 1 1 d . . .
H22 H 0.4609 0.6233 0.6556 0.092 Uiso 1 1 calc R . .
C23 C 0.4957(5) 0.6173(4) 0.5463(4) 0.078(2) Uani 1 1 d . . .
H23 H 0.5662 0.5904 0.5499 0.094 Uiso 1 1 calc R . .
C24 C 0.4580(5) 0.6363(4) 0.4790(4) 0.0711(19) Uani 1 1 d . . .
H24 H 0.5032 0.6227 0.4368 0.085 Uiso 1 1 calc R . .
C25 C 0.8255(4) 0.8630(3) 0.5745(2) 0.0323(13) Uani 1 1 d . . .
C26 C 0.8561(4) 0.9455(3) 0.6047(2) 0.0421(14) Uani 1 1 d . . .
H26 H 0.9352 0.9733 0.5991 0.051 Uiso 1 1 calc R . .
C27 C 0.7722(5) 0.9868(3) 0.6424(3) 0.0468(15) Uani 1 1 d . . .
H27 H 0.7931 1.0433 0.6624 0.056 Uiso 1 1 calc R . .
C28 C 0.6589(5) 0.9467(4) 0.6512(3) 0.0497(16) Uani 1 1 d . . .
H28 H 0.6009 0.9753 0.6773 0.060 Uiso 1 1 calc R . .
C29 C 0.6290(4) 0.8658(4) 0.6224(3) 0.0587(17) Uani 1 1 d . . .
H29 H 0.5501 0.8380 0.6288 0.070 Uiso 1 1 calc R . .
C30 C 0.7116(4) 0.8240(3) 0.5844(3) 0.0447(14) Uani 1 1 d . . .
H30 H 0.6896 0.7675 0.5647 0.054 Uiso 1 1 calc R . .
C31 C 0.9046(4) 0.7041(3) 0.5236(3) 0.0311(13) Uani 1 1 d . . .
C32 C 0.8219(5) 0.6570(4) 0.4706(3) 0.0485(15) Uani 1 1 d . . .
H32 H 0.7845 0.6822 0.4334 0.058 Uiso 1 1 calc R . .
C33 C 0.7929(5) 0.5735(4) 0.4713(3) 0.0556(16) Uani 1 1 d . . .
H33 H 0.7351 0.5416 0.4348 0.067 Uiso 1 1 calc R . .
C34 C 0.8468(6) 0.5365(4) 0.5242(4) 0.0564(16) Uani 1 1 d . . .
H34 H 0.8265 0.4790 0.5244 0.068 Uiso 1 1 calc R . .
C35 C 0.9300(6) 0.5821(4) 0.5768(3) 0.0614(17) Uani 1 1 d . . .
H35 H 0.9681 0.5564 0.6134 0.074 Uiso 1 1 calc R . .
C36 C 0.9583(5) 0.6652(4) 0.5763(3) 0.0449(14) Uani 1 1 d . . .
H36 H 1.0160 0.6966 0.6130 0.054 Uiso 1 1 calc R . .
C37 C 1.0831(4) 0.8540(3) 0.5623(3) 0.0296(12) Uani 1 1 d . . .
C38 C 1.1089(4) 0.8564(3) 0.6376(3) 0.0429(14) Uani 1 1 d . . .
H38 H 1.0468 0.8366 0.6678 0.051 Uiso 1 1 calc R . .
C39 C 1.2233(5) 0.8871(3) 0.6693(3) 0.0541(16) Uani 1 1 d . . .
H39 H 1.2410 0.8875 0.7210 0.065 Uiso 1 1 calc R . .
C40 C 1.3112(5) 0.9170(4) 0.6264(4) 0.068(2) Uani 1 1 d . . .
H40 H 1.3901 0.9395 0.6485 0.081 Uiso 1 1 calc R . .
C41 C 1.2873(5) 0.9151(3) 0.5517(4) 0.0638(18) Uani 1 1 d . . .
H41 H 1.3500 0.9353 0.5221 0.077 Uiso 1 1 calc R . .
C42 C 1.1729(5) 0.8840(3) 0.5190(3) 0.0448(15) Uani 1 1 d . . .
H42 H 1.1561 0.8832 0.4672 0.054 Uiso 1 1 calc R . .
C43 C 0.9211(4) 0.8308(3) 0.4288(2) 0.0323(13) Uani 1 1 d . . .
C44 C 0.9931(4) 0.7947(3) 0.3768(3) 0.0442(14) Uani 1 1 d . . .
H44 H 1.0439 0.7563 0.3902 0.053 Uiso 1 1 calc R . .
C45 C 0.9914(5) 0.8142(3) 0.3057(3) 0.0499(15) Uani 1 1 d . . .
H45 H 1.0432 0.7907 0.2708 0.060 Uiso 1 1 calc R . .
C46 C 0.9157(5) 0.8673(3) 0.2849(3) 0.0473(15) Uani 1 1 d . . .
H46 H 0.9132 0.8794 0.2353 0.057 Uiso 1 1 calc R . .
C47 C 0.8438(5) 0.9028(3) 0.3357(3) 0.0460(14) Uani 1 1 d . . .
H47 H 0.7916 0.9399 0.3213 0.055 Uiso 1 1 calc R . .
C48 C 0.8461(4) 0.8853(3) 0.4075(3) 0.0391(14) Uani 1 1 d . . .
H48 H 0.7961 0.9106 0.4425 0.047 Uiso 1 1 calc R . .
C49 C 0.3741(4) 0.6421(3) 0.9767(3) 0.0331(13) Uani 1 1 d . . .
C50 C 0.2738(4) 0.6192(3) 0.9273(3) 0.0419(14) Uani 1 1 d . . .
H50 H 0.2845 0.6142 0.8753 0.050 Uiso 1 1 calc R . .
C51 C 0.1587(5) 0.6035(3) 0.9517(3) 0.0543(16) Uani 1 1 d . . .
H51 H 0.0900 0.5876 0.9170 0.065 Uiso 1 1 calc R . .
C52 C 0.1439(5) 0.6110(3) 1.0268(4) 0.0630(18) Uani 1 1 d . . .
H52 H 0.0642 0.6007 1.0440 0.076 Uiso 1 1 calc R . .
C53 C 0.2408(6) 0.6330(3) 1.0764(3) 0.0605(17) Uani 1 1 d . . .
H53 H 0.2292 0.6370 1.1283 0.073 Uiso 1 1 calc R . .
C54 C 0.3571(5) 0.6496(3) 1.0523(3) 0.0484(15) Uani 1 1 d . . .
H54 H 0.4251 0.6660 1.0874 0.058 Uiso 1 1 calc R . .
C55 C 0.6349(4) 0.6666(3) 1.0171(3) 0.0334(13) Uani 1 1 d . . .
C56 C 0.6478(4) 0.7314(3) 1.0755(3) 0.0471(15) Uani 1 1 d . . .
H56 H 0.5984 0.7742 1.0748 0.057 Uiso 1 1 calc R . .
C57 C 0.7312(5) 0.7342(4) 1.1343(3) 0.0620(17) Uani 1 1 d . . .
H57 H 0.7396 0.7787 1.1740 0.074 Uiso 1 1 calc R . .
C58 C 0.8017(5) 0.6729(4) 1.1353(3) 0.0628(18) Uani 1 1 d . . .
H58 H 0.8596 0.6754 1.1760 0.075 Uiso 1 1 calc R . .
C59 C 0.7912(5) 0.6081(4) 1.0794(4) 0.0562(17) Uani 1 1 d . . .
H59 H 0.8405 0.5654 1.0815 0.067 Uiso 1 1 calc R . .
C60 C 0.7080(4) 0.6049(3) 1.0194(3) 0.0438(14) Uani 1 1 d . . .
H60 H 0.7011 0.5603 0.9797 0.053 Uiso 1 1 calc R . .
C61 C 0.5426(4) 0.5894(3) 0.8676(3) 0.0359(13) Uani 1 1 d . . .
C62 C 0.4920(5) 0.5085(4) 0.8653(3) 0.0515(15) Uani 1 1 d . . .
H62 H 0.4434 0.4929 0.9043 0.062 Uiso 1 1 calc R . .
C63 C 0.5113(5) 0.4505(4) 0.8075(3) 0.0590(17) Uani 1 1 d . . .
H63 H 0.4758 0.3949 0.8067 0.071 Uiso 1 1 calc R . .
C64 C 0.5802(5) 0.4709(4) 0.7511(3) 0.0561(17) Uani 1 1 d . . .
H64 H 0.5925 0.4301 0.7109 0.067 Uiso 1 1 calc R . .
C65 C 0.6317(5) 0.5508(4) 0.7527(3) 0.0555(16) Uani 1 1 d . . .
H65 H 0.6813 0.5652 0.7139 0.067 Uiso 1 1 calc R . .
C66 C 0.6126(4) 0.6106(3) 0.8099(3) 0.0481(15) Uani 1 1 d . . .
H66 H 0.6473 0.6663 0.8099 0.058 Uiso 1 1 calc R . .
C67 C 0.5427(4) 0.7623(3) 0.9113(2) 0.0326(13) Uani 1 1 d . . .
C68 C 0.6571(4) 0.8090(3) 0.9199(3) 0.0420(14) Uani 1 1 d . . .
H68 H 0.7219 0.7921 0.9475 0.050 Uiso 1 1 calc R . .
C69 C 0.6765(5) 0.8800(3) 0.8882(3) 0.0470(15) Uani 1 1 d . . .
H69 H 0.7549 0.9122 0.8942 0.056 Uiso 1 1 calc R . .
C70 C 0.5839(6) 0.9047(3) 0.8482(3) 0.0498(15) Uani 1 1 d . . .
H70 H 0.5979 0.9534 0.8258 0.060 Uiso 1 1 calc R . .
C71 C 0.4711(6) 0.8585(4) 0.8409(3) 0.0596(17) Uani 1 1 d . . .
H71 H 0.4064 0.8760 0.8135 0.072 Uiso 1 1 calc R . .
C72 C 0.4489(5) 0.7877(3) 0.8720(3) 0.0472(15) Uani 1 1 d . . .
H72 H 0.3697 0.7565 0.8665 0.057 Uiso 1 1 calc R . .
N1 N -0.0534(5) 0.7317(3) 0.8988(3) 0.0815(18) Uani 1 1 d . . .
N2 N -0.1200(4) 0.7717(3) 0.7600(3) 0.0744(17) Uani 1 1 d . . .
N3 N 0.4917(5) 0.8629(4) 0.4049(3) 0.0831(19) Uani 1 1 d . . .
N4 N 0.5705(4) 0.7305(3) 0.3222(3) 0.0708(16) Uani 1 1 d . . .
O1 O -0.0809(4) 0.7032(3) 0.9497(3) 0.0979(17) Uani 1 1 d . . .
O2 O -0.2152(4) 0.7617(3) 0.7341(2) 0.0965(16) Uani 1 1 d . . .
O3 O 0.5350(4) 0.9151(3) 0.4470(3) 0.0976(17) Uani 1 1 d . . .
O4 O 0.6615(4) 0.7078(2) 0.3152(2) 0.0779(13) Uani 1 1 d . . .
P1 P 0.93389(11) 0.81186(8) 0.52271(7) 0.0345(4) Uani 1 1 d . . .
P2 P 0.52293(11) 0.66559(8) 0.94397(7) 0.0342(4) Uani 1 1 d . . .
S1 S 0.13070(13) 0.88144(10) 0.85440(9) 0.0707(5) Uani 1 1 d . . .
S2 S 0.13798(12) 0.69946(9) 0.77230(7) 0.0486(4) Uani 1 1 d . . .
S3 S 0.33558(13) 0.79712(11) 0.24543(8) 0.0700(5) Uani 1 1 d . . .
S4 S 0.29952(12) 0.69662(9) 0.38501(8) 0.0601(5) Uani 1 1 d . . .
Co1 Co -0.00754(7) 0.76744(5) 0.82438(4) 0.0575(3) Uani 1 1 d . . .
Co2 Co 0.45310(6) 0.77899(5) 0.34495(4) 0.0536(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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C6 C1 C2 117.4(6) . . ?
C6 C1 S1 118.0(6) . . ?
C2 C1 S1 124.5(5) . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.4(7) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 116.8(5) . . ?
C12 C7 S2 124.2(4) . . ?
C8 C7 S2 119.0(5) . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 118.7(7) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 121.1(7) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 121.3(5) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C18 117.4(6) . . ?
C14 C13 S3 123.8(5) . . ?
C18 C13 S3 118.8(6) . . ?
C13 C14 C15 121.3(6) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 120.6(7) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.6(7) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 121.6(6) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C20 C19 C24 116.3(5) . . ?
C20 C19 S4 120.2(5) . . ?
C24 C19 S4 123.4(5) . . ?
C21 C20 C19 122.4(5) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 118.0(6) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 121.5(5) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C30 C25 C26 118.7(4) . . ?
C30 C25 P1 122.0(4) . . ?
C26 C25 P1 119.3(4) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.5(5) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C36 118.1(5) . . ?
C32 C31 P1 118.8(4) . . ?
C36 C31 P1 123.1(4) . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.3(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.6(6) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 121.4(5) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C42 C37 C38 119.5(5) . . ?
C42 C37 P1 121.2(4) . . ?
C38 C37 P1 119.3(4) . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 120.4(6) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 119.3(5) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C48 C43 C44 118.8(4) . . ?
C48 C43 P1 121.4(4) . . ?
C44 C43 P1 119.7(4) . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 119.7(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.6(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.2(4) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C50 C49 C54 118.8(4) . . ?
C50 C49 P2 120.5(4) . . ?
C54 C49 P2 120.7(4) . . ?
C51 C50 C49 121.2(5) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 119.1(5) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 120.3(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 119.7(5) . . ?
C53 C54 H54 120.1 . . ?
C49 C54 H54 120.1 . . ?
C60 C55 C56 118.7(5) . . ?
C60 C55 P2 123.1(4) . . ?
C56 C55 P2 118.2(4) . . ?
C57 C56 C55 120.5(5) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C58 C57 C56 119.7(5) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 121.5(6) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C60 119.4(5) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C55 C60 C59 120.2(5) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C66 118.8(5) . . ?
C62 C61 P2 121.2(4) . . ?
C66 C61 P2 120.0(4) . . ?
C63 C62 C61 120.4(5) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 121.1(6) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 119.2(5) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C64 C65 C66 120.9(5) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C61 119.6(5) . . ?
C65 C66 H66 120.2 . . ?
C61 C66 H66 120.2 . . ?
C72 C67 C68 119.8(5) . . ?
C72 C67 P2 120.8(4) . . ?
C68 C67 P2 119.1(4) . . ?
C69 C68 C67 119.7(5) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C70 C69 C68 120.6(5) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 119.2(5) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C70 C71 C72 121.5(5) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C67 119.2(5) . . ?
C71 C72 H72 120.4 . . ?
C67 C72 H72 120.4 . . ?
O1 N1 Co1 175.9(5) . . ?
O2 N2 Co1 156.9(5) . . ?
O3 N3 Co2 168.8(6) . . ?
O4 N4 Co2 168.1(5) . . ?
C31 P1 C43 108.7(2) . . ?
C31 P1 C25 110.5(2) . . ?
C43 P1 C25 108.9(2) . . ?
C31 P1 C37 111.6(2) . . ?
C43 P1 C37 109.0(2) . . ?
C25 P1 C37 108.1(2) . . ?
C55 P2 C67 109.1(2) . . ?
C55 P2 C61 110.3(2) . . ?
C67 P2 C61 107.2(2) . . ?
C55 P2 C49 109.4(2) . . ?
C67 P2 C49 112.1(2) . . ?
C61 P2 C49 108.8(2) . . ?
C1 S1 Co1 109.5(2) . . ?
C7 S2 Co1 109.21(19) . . ?
C13 S3 Co2 109.0(2) . . ?
C19 S4 Co2 105.08(17) . . ?
N1 Co1 N2 114.7(3) . . ?
N1 Co1 S2 111.84(17) . . ?
N2 Co1 S2 110.30(17) . . ?
N1 Co1 S1 110.8(2) . . ?
N2 Co1 S1 116.67(18) . . ?
S2 Co1 S1 89.95(6) . . ?
N3 Co2 N4 112.9(3) . . ?
N3 Co2 S4 110.89(19) . . ?
N4 Co2 S4 112.57(18) . . ?
N3 Co2 S3 113.7(2) . . ?
N4 Co2 S3 113.29(16) . . ?
S4 Co2 S3 91.68(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.374(7) . ?
C1 C2 1.374(7) . ?
C1 S1 1.760(6) . ?
C2 C3 1.369(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.350(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.352(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.381(7) . ?
C7 C8 1.382(6) . ?
C7 S2 1.745(6) . ?
C8 C9 1.384(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.343(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.377(7) . ?
C13 C18 1.394(7) . ?
C13 S3 1.748(6) . ?
C14 C15 1.378(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.362(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.370(6) . ?
C19 C24 1.377(7) . ?
C19 S4 1.757(5) . ?
C20 C21 1.371(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.362(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.366(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.368(6) . ?
C25 C26 1.391(6) . ?
C25 P1 1.783(4) . ?
C26 C27 1.374(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.366(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.360(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.378(6) . ?
C31 C36 1.379(6) . ?
C31 P1 1.774(5) . ?
C32 C33 1.380(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.376(6) . ?
C37 C38 1.379(6) . ?
C37 P1 1.784(5) . ?
C38 C39 1.369(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.359(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.365(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.383(6) . ?
C43 C44 1.385(5) . ?
C43 P1 1.779(5) . ?
C44 C45 1.373(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.368(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.363(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.374(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.374(6) . ?
C49 C54 1.383(6) . ?
C49 P2 1.787(5) . ?
C50 C51 1.370(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.370(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.348(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.386(6) . ?
C55 C56 1.388(6) . ?
C55 P2 1.773(5) . ?
C56 C57 1.371(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.359(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.359(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.377(6) . ?
C61 C66 1.386(6) . ?
C61 P2 1.782(5) . ?
C62 C63 1.364(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.356(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.375(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.376(6) . ?
C67 C68 1.384(6) . ?
C67 P2 1.774(5) . ?
C68 C69 1.374(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.367(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.366(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.369(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
N1 O1 1.130(5) . ?
N1 Co1 1.624(6) . ?
N2 O2 1.116(5) . ?
N2 Co1 1.684(6) . ?
N3 O3 1.112(5) . ?
N3 Co2 1.637(6) . ?
N4 O4 1.124(4) . ?
N4 Co2 1.650(5) . ?
S1 Co1 2.2544(19) . ?
S2 Co1 2.2479(14) . ?
S3 Co2 2.2569(17) . ?
S4 Co2 2.2467(17) . ?
