#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:54:41 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/58/7715820.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_7715820
loop_
_publ_author_name
'Landart, Aritz'
'Quesada-Moreno, María Mar'
'Palacios, María A'
'Li, Yanling'
'Ozerov, Mykhaylo'
'Krzystek, J.'
'Colacio, Enrique'
_publ_section_title
;
 Control of the geometry and anisotropy driven by the combination of
 steric and anion coordination effects in CoII complexes with
 N₆-tripodal ligands: the impact of the size of the ligand on
 the magnetization relaxation time.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12876
_journal_page_last               12892
_journal_paper_doi               10.1039/d4dt00622d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C33 H30 Cl2 Co N9 P S, 2(C2 H3 N), H2 O'
_chemical_formula_sum            'C37 H38 Cl2 Co N11 O P S'
_chemical_formula_weight         845.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2024-02-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-23 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.717(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.738(3)
_cell_length_b                   13.8757(12)
_cell_length_c                   21.707(2)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.373
_cell_measurement_theta_min      2.652
_cell_volume                     7814.5(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'four-circle diffratometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36167
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.398
_diffrn_reflns_theta_min         2.384
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0811 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.9028.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0496
_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)+(0.0003P)²+43.6193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8670
_reflns_number_total             9748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00622d2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7715819--7715822.cif.'
_cod_original_cell_volume        7814.4(13)
_cod_database_code               7715820
_shelx_shelxl_version_number     2018/3
_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   0.901
_shelx_estimated_absorpt_t_min   0.798
_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,H) groups
2. Restrained distances
 H1E-H34C \\sim H1E-H34B
 with sigma of 0.02
3.a Free rotating group:
 O1(H1D,H1E)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C18(H18), C24(H24), C9(H9), C5(H5), C12(H12), C14(H14), C15(H15),
 C4(H4), C20(H20), C32(H32), C6(H6), C19(H19), C28(H28), C10(H10), C33(H33),
 C21(H21), C27(H27), C29(H29), C11(H11), C30(H30)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C36(H36A,H36B,H36C),
 C34(H34A,H34B,H34C)
;
_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'
'-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 0.16812(2) 0.42322(3) 0.17511(2) 0.01373(9) Uani 1 1 d . . . . .
Cl2 Cl 0.23559(3) 0.44433(5) 0.28320(3) 0.02054(14) Uani 1 1 d . . . . .
P1 P 0.09851(3) 0.24062(5) 0.22227(3) 0.01394(13) Uani 1 1 d . . . . .
Cl1 Cl 0.10725(3) 0.43330(5) 0.06391(3) 0.02227(14) Uani 1 1 d . . . . .
S1 S 0.07048(3) 0.14428(5) 0.26372(4) 0.02041(14) Uani 1 1 d . . . . .
N8 N 0.15417(9) 0.57300(16) 0.18230(11) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.11501(8) 0.42763(16) 0.22857(11) 0.0145(4) Uani 1 1 d . . . . .
N2 N 0.10022(9) 0.34951(16) 0.25757(11) 0.0173(4) Uani 1 1 d . . . . .
N7 N 0.22600(9) 0.39129(17) 0.13374(11) 0.0169(4) Uani 1 1 d . . . . .
C23 C 0.17311(12) 0.7414(2) 0.17536(15) 0.0231(6) Uani 1 1 d . . . . .
H23 H 0.190579 0.789735 0.160311 0.028 Uiso 1 1 calc R U . . .
N3 N 0.06650(9) 0.26567(16) 0.14284(11) 0.0162(4) Uani 1 1 d . . . . .
N4 N 0.17863(8) 0.26852(16) 0.18696(11) 0.0149(4) Uani 1 1 d . . . . .
N1 N 0.15774(8) 0.21224(16) 0.22372(11) 0.0154(4) Uani 1 1 d . . . . .
C18 C 0.08631(12) 0.7169(2) 0.27238(15) 0.0226(6) Uani 1 1 d . . . . .
H18 H 0.067085 0.668666 0.284570 0.027 Uiso 1 1 calc R U . . .
C1 C 0.18319(11) 0.1214(2) 0.25082(15) 0.0225(6) Uani 1 1 d . . . . .
H1A H 0.167384 0.094229 0.280808 0.034 Uiso 1 1 calc R U . . .
H1B H 0.219889 0.133248 0.274963 0.034 Uiso 1 1 calc R U . . .
H1C H 0.179351 0.075965 0.214841 0.034 Uiso 1 1 calc R U . . .
N6 N 0.07240(9) 0.19356(16) 0.10181(11) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.27466(10) 0.2624(2) 0.10658(13) 0.0181(5) Uani 1 1 d . . . . .
C24 C 0.17562(11) 0.6459(2) 0.15892(14) 0.0202(5) Uani 1 1 d . . . . .
H24 H 0.193215 0.630385 0.129800 0.024 Uiso 1 1 calc R U . . .
C9 C 0.28887(11) 0.1643(2) 0.10746(15) 0.0226(6) Uani 1 1 d . . . . .
H9 H 0.275458 0.118172 0.129501 0.027 Uiso 1 1 calc R U . . .
C26 C 0.07579(11) 0.0402(2) 0.00221(13) 0.0192(5) Uani 1 1 d . . . . .
C5 C 0.10578(10) 0.51325(18) 0.24490(13) 0.0162(5) Uani 1 1 d . . . . .
H5 H 0.086529 0.522967 0.272903 0.019 Uiso 1 1 calc R U . . .
C12 C 0.32986(12) 0.2979(3) 0.04217(15) 0.0266(6) Uani 1 1 d . . . . .
H12 H 0.343974 0.342876 0.020174 0.032 Uiso 1 1 calc R U . . .
C16 C 0.12601(10) 0.59484(18) 0.21880(13) 0.0153(5) Uani 1 1 d . . . . .
N9 N -0.00255(10) 0.1259(2) -0.06026(13) 0.0282(6) Uani 1 1 d . . . . .
C7 C 0.23967(10) 0.29852(19) 0.13608(13) 0.0160(5) Uani 1 1 d . . . . .
C14 C 0.28174(12) 0.4281(2) 0.07347(15) 0.0246(6) Uani 1 1 d . . . . .
H14 H 0.296057 0.475221 0.053211 0.030 Uiso 1 1 calc R U . . .
C25 C 0.03820(11) 0.1142(2) -0.00537(13) 0.0204(5) Uani 1 1 d . . . . .
C31 C 0.06778(12) -0.0231(2) -0.05226(14) 0.0240(6) Uani 1 1 d . . . . .
C15 C 0.24722(11) 0.4546(2) 0.10281(14) 0.0221(6) Uani 1 1 d . . . . .
H15 H 0.237696 0.520535 0.101405 0.026 Uiso 1 1 calc R U . . .
C4 C 0.21592(10) 0.23494(19) 0.17100(13) 0.0159(5) Uani 1 1 d . . . . .
H4 H 0.227674 0.170633 0.181617 0.019 Uiso 1 1 calc R U . . .
C17 C 0.11767(10) 0.69163(19) 0.23558(13) 0.0172(5) Uani 1 1 d . . . . .
C20 C 0.11178(12) 0.8836(2) 0.27264(15) 0.0267(6) Uani 1 1 d . . . . .
H20 H 0.110344 0.948062 0.286668 0.032 Uiso 1 1 calc R U . . .
C32 C 0.02410(13) -0.0093(2) -0.10955(15) 0.0294(7) Uani 1 1 d . . . . .
H32 H 0.017959 -0.050278 -0.146610 0.035 Uiso 1 1 calc R U . . .
C6 C 0.03779(11) 0.1864(2) 0.04446(14) 0.0207(5) Uani 1 1 d . . . . .
H6 H 0.009846 0.230568 0.033097 0.025 Uiso 1 1 calc R U . . .
C19 C 0.08368(13) 0.8110(2) 0.29040(16) 0.0266(6) Uani 1 1 d . . . . .
H19 H 0.062661 0.827300 0.315172 0.032 Uiso 1 1 calc R U . . .
C13 C 0.29576(11) 0.3302(2) 0.07368(13) 0.0200(5) Uani 1 1 d . . . . .
C22 C 0.14412(11) 0.76591(19) 0.21494(14) 0.0192(5) Uani 1 1 d . . . . .
C28 C 0.15384(13) -0.0465(2) 0.06256(16) 0.0306(7) Uani 1 1 d . . . . .
H28 H 0.183328 -0.054695 0.101297 0.037 Uiso 1 1 calc R U . . .
C10 C 0.32202(12) 0.1354(2) 0.07651(15) 0.0272(6) Uani 1 1 d . . . . .
H10 H 0.331265 0.069320 0.077509 0.033 Uiso 1 1 calc R U . . .
C33 C -0.00923(13) 0.0636(3) -0.11111(15) 0.0317(7) Uani 1 1 d . . . . .
H33 H -0.038777 0.071399 -0.149829 0.038 Uiso 1 1 calc R U . . .
C21 C 0.14100(12) 0.8622(2) 0.23549(15) 0.0244(6) Uani 1 1 d . . . . .
H21 H 0.159385 0.911941 0.223262 0.029 Uiso 1 1 calc R U . . .
C3 C 0.01863(11) 0.3221(2) 0.12368(15) 0.0228(6) Uani 1 1 d . . . . .
H3A H -0.010813 0.278431 0.114944 0.034 Uiso 1 1 calc R U . . .
H3B H 0.014879 0.359242 0.083849 0.034 Uiso 1 1 calc R U . . .
H3C H 0.019896 0.366225 0.159463 0.034 Uiso 1 1 calc R U . . .
C27 C 0.11988(12) 0.0266(2) 0.05951(14) 0.0236(6) Uani 1 1 d . . . . .
H27 H 0.125967 0.068419 0.096137 0.028 Uiso 1 1 calc R U . . .
C2 C 0.07819(17) 0.3675(2) 0.30841(19) 0.0392(9) Uani 1 1 d . . . . .
H2A H 0.045192 0.401149 0.288983 0.059 Uiso 1 1 calc R U . . .
H2B H 0.101939 0.407422 0.343255 0.059 Uiso 1 1 calc R U . . .
H2C H 0.072646 0.306026 0.327111 0.059 Uiso 1 1 calc R U . . .
C29 C 0.14555(14) -0.1099(3) 0.00867(17) 0.0353(8) Uani 1 1 d . . . . .
H29 H 0.169250 -0.160714 0.011665 0.042 Uiso 1 1 calc R U . . .
C11 C 0.34248(12) 0.2021(3) 0.04340(15) 0.0289(7) Uani 1 1 d . . . . .
H11 H 0.365022 0.180751 0.021914 0.035 Uiso 1 1 calc R U . . .
C30 C 0.10385(14) -0.0985(3) -0.04723(17) 0.0336(7) Uani 1 1 d . . . . .
H30 H 0.098691 -0.141016 -0.083290 0.040 Uiso 1 1 calc R U . . .
N11 N -0.02460(15) 0.5590(2) 0.16112(19) 0.0477(9) Uani 1 1 d . . . . .
C36 C 0.01316(14) 0.6178(3) 0.07462(16) 0.0331(7) Uani 1 1 d . . . . .
H36A H -0.013710 0.617120 0.030751 0.050 Uiso 1 1 calc R U . . .
H36B H 0.041290 0.574736 0.075103 0.050 Uiso 1 1 calc R U . . .
H36C H 0.026471 0.683504 0.085359 0.050 Uiso 1 1 calc R U . . .
C35 C 0.22231(15) 0.2742(3) 0.41816(19) 0.0388(8) Uani 1 1 d . . . . .
C37 C -0.00835(13) 0.5854(2) 0.12288(17) 0.0284(7) Uani 1 1 d . . . . .
N10 N 0.23421(18) 0.1983(3) 0.4135(2) 0.0613(11) Uani 1 1 d . . . . .
C34 C 0.20826(18) 0.3730(3) 0.4274(2) 0.0492(10) Uani 1 1 d . . . . .
H34A H 0.198098 0.407464 0.385252 0.074 Uiso 1 1 calc R U . . .
H34B H 0.237866 0.405539 0.459574 0.074 Uiso 1 1 calc DR U . . .
H34C H 0.179392 0.372532 0.443407 0.074 Uiso 1 1 calc DR U . . .
O1 O 0.10534(19) 0.6319(4) -0.0176(2) 0.0877(13) Uani 1 1 d G . . . .
H1D H 0.105829 0.571133 -0.007524 0.132 Uiso 1 1 d G U . . .
H1E H 0.112428 0.666541 0.017898 0.132 Uiso 1 1 d DG 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'
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'
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'
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
Cl1 Co1 Cl2 168.60(3) . . ?
N8 Co1 Cl2 84.84(6) . . ?
N8 Co1 Cl1 86.32(6) . . ?
N8 Co1 N5 76.03(8) . . ?
N8 Co1 N7 114.49(9) . . ?
N8 Co1 N4 167.73(9) . . ?
N5 Co1 Cl2 85.28(6) . . ?
N5 Co1 Cl1 99.55(6) . . ?
N7 Co1 Cl2 89.67(6) . . ?
N7 Co1 Cl1 87.46(6) . . ?
N7 Co1 N5 167.92(9) . . ?
N7 Co1 N4 75.89(9) . . ?
N4 Co1 Cl2 88.83(6) . . ?
N4 Co1 Cl1 101.14(6) . . ?
N4 Co1 N5 93.01(8) . . ?
N2 P1 S1 111.17(8) . . ?
N3 P1 S1 118.15(9) . . ?
N3 P1 N2 101.63(12) . . ?
N3 P1 N1 103.12(11) . . ?
N1 P1 S1 112.53(8) . . ?
N1 P1 N2 109.36(11) . . ?
C24 N8 Co1 125.73(19) . . ?
C16 N8 Co1 115.23(18) . . ?
C16 N8 C24 118.7(2) . . ?
N2 N5 Co1 125.83(16) . . ?
C5 N5 Co1 114.20(18) . . ?
C5 N5 N2 118.4(2) . . ?
N5 N2 P1 117.33(17) . . ?
N5 N2 C2 118.7(2) . . ?
C2 N2 P1 123.0(2) . . ?
C7 N7 Co1 115.27(18) . . ?
C7 N7 C15 118.3(2) . . ?
C15 N7 Co1 126.31(19) . . ?
C24 C23 H23 120.6 . . ?
C24 C23 C22 118.7(3) . . ?
C22 C23 H23 120.6 . . ?
N6 N3 P1 111.83(17) . . ?
N6 N3 C3 120.2(2) . . ?
C3 N3 P1 119.96(18) . . ?
N1 N4 Co1 124.16(16) . . ?
C4 N4 Co1 114.38(18) . . ?
C4 N4 N1 119.4(2) . . ?
N4 N1 P1 117.65(17) . . ?
N4 N1 C1 118.5(2) . . ?
C1 N1 P1 122.66(18) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.1(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 N6 N3 117.6(2) . . ?
C9 C8 C7 124.1(3) . . ?
C9 C8 C13 118.6(3) . . ?
C13 C8 C7 117.3(3) . . ?
N8 C24 C23 123.3(3) . . ?
N8 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C31 C26 C25 117.0(3) . . ?
C27 C26 C25 124.4(3) . . ?
C27 C26 C31 118.6(3) . . ?
N5 C5 H5 121.1 . . ?
N5 C5 C16 117.7(2) . . ?
C16 C5 H5 121.1 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
N8 C16 C5 116.2(2) . . ?
N8 C16 C17 123.2(2) . . ?
C17 C16 C5 120.6(2) . . ?
C25 N9 C33 118.5(3) . . ?
N7 C7 C8 123.2(3) . . ?
N7 C7 C4 115.2(2) . . ?
C8 C7 C4 121.5(2) . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C26 C25 C6 126.6(2) . . ?
N9 C25 C26 123.0(3) . . ?
N9 C25 C6 110.4(3) . . ?
C32 C31 C26 118.7(3) . . ?
C32 C31 C30 121.9(3) . . ?
C30 C31 C26 119.3(3) . . ?
N7 C15 C14 123.4(3) . . ?
N7 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N4 C4 C7 118.2(2) . . ?
N4 C4 H4 120.9 . . ?
C7 C4 H4 120.9 . . ?
C18 C17 C16 124.2(3) . . ?
C18 C17 C22 119.0(2) . . ?
C22 C17 C16 116.8(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.5(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 H32 120.4 . . ?
N6 C6 C25 124.6(3) . . ?
N6 C6 H6 117.7 . . ?
C25 C6 H6 117.7 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C12 C13 C8 119.7(3) . . ?
C14 C13 C8 118.3(3) . . ?
C14 C13 C12 122.0(3) . . ?
C23 C22 C17 119.0(2) . . ?
C23 C22 C21 121.9(3) . . ?
C21 C22 C17 119.1(3) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
N9 C33 C32 123.7(3) . . ?
N9 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119.7 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
N10 C35 C34 177.4(5) . . ?
N11 C37 C36 178.9(4) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H1D O1 H1E 109.5 . . ?
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 Cl2 2.4468(8) . ?
Co1 Cl1 2.4111(8) . ?
Co1 N8 2.130(2) . ?
Co1 N5 2.175(2) . ?
Co1 N7 2.145(2) . ?
Co1 N4 2.169(2) . ?
P1 S1 1.9224(9) . ?
P1 N2 1.687(2) . ?
P1 N3 1.673(2) . ?
P1 N1 1.679(2) . ?
N8 C24 1.360(3) . ?
N8 C16 1.330(3) . ?
N5 N2 1.387(3) . ?
N5 C5 1.291(3) . ?
N2 C2 1.460(4) . ?
N7 C7 1.338(3) . ?
N7 C15 1.359(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(4) . ?
C23 C22 1.410(4) . ?
N3 N6 1.387(3) . ?
N3 C3 1.469(3) . ?
N4 N1 1.382(3) . ?
N4 C4 1.289(3) . ?
N1 C1 1.462(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.418(4) . ?
C18 C19 1.372(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N6 C6 1.279(4) . ?
C8 C9 1.416(4) . ?
C8 C7 1.429(4) . ?
C8 C13 1.425(4) . ?
C24 H24 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.377(4) . ?
C26 C25 1.430(4) . ?
C26 C31 1.426(4) . ?
C26 C27 1.415(4) . ?
C5 H5 0.9500 . ?
C5 C16 1.464(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.421(4) . ?
C12 C11 1.373(5) . ?
C16 C17 1.432(4) . ?
N9 C25 1.331(4) . ?
N9 C33 1.362(4) . ?
C7 C4 1.463(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(4) . ?
C14 C13 1.413(4) . ?
C25 C6 1.477(4) . ?
C31 C32 1.409(4) . ?
C31 C30 1.424(5) . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C17 C22 1.426(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.409(5) . ?
C20 C21 1.363(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.363(5) . ?
C6 H6 0.9500 . ?
C19 H19 0.9500 . ?
C22 C21 1.421(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.369(4) . ?
C28 C29 1.416(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(5) . ?
C33 H33 0.9500 . ?
C21 H21 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C27 H27 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.357(5) . ?
C11 H11 0.9500 . ?
C30 H30 0.9500 . ?
N11 C37 1.136(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.448(4) . ?
C35 N10 1.119(5) . ?
C35 C34 1.459(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1 H1D 0.8701 . ?
O1 H1E 0.8704 . ?
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 N8 C24 C23 -167.4(2) . . . . ?
Co1 N8 C16 C5 -4.0(3) . . . . ?
Co1 N8 C16 C17 172.5(2) . . . . ?
Co1 N5 N2 P1 -30.5(3) . . . . ?
Co1 N5 N2 C2 160.6(2) . . . . ?
Co1 N5 C5 C16 7.7(3) . . . . ?
Co1 N7 C7 C8 175.1(2) . . . . ?
Co1 N7 C7 C4 -4.5(3) . . . . ?
Co1 N7 C15 C14 -175.5(2) . . . . ?
Co1 N4 N1 P1 37.1(3) . . . . ?
Co1 N4 N1 C1 -154.77(19) . . . . ?
Co1 N4 C4 C7 -11.3(3) . . . . ?
P1 N3 N6 C6 156.9(2) . . . . ?
S1 P1 N2 N5 -174.04(16) . . . . ?
S1 P1 N2 C2 -5.7(3) . . . . ?
S1 P1 N3 N6 -74.59(18) . . . . ?
S1 P1 N3 C3 74.3(2) . . . . ?
S1 P1 N1 N4 170.52(16) . . . . ?
S1 P1 N1 C1 2.9(2) . . . . ?
N8 C16 C17 C18 177.6(3) . . . . ?
N8 C16 C17 C22 -4.1(4) . . . . ?
N5 C5 C16 N8 -2.6(4) . . . . ?
N5 C5 C16 C17 -179.3(2) . . . . ?
N2 P1 N3 N6 163.51(17) . . . . ?
N2 P1 N3 C3 -47.6(2) . . . . ?
N2 P1 N1 N4 -65.4(2) . . . . ?
N2 P1 N1 C1 127.0(2) . . . . ?
N2 N5 C5 C16 174.2(2) . . . . ?
N7 C7 C4 N4 10.8(4) . . . . ?
C23 C22 C21 C20 178.7(3) . . . . ?
N3 P1 N2 N5 -47.4(2) . . . . ?
N3 P1 N2 C2 120.9(3) . . . . ?
N3 P1 N1 N4 42.1(2) . . . . ?
N3 P1 N1 C1 -125.5(2) . . . . ?
N3 N6 C6 C25 179.7(2) . . . . ?
N1 P1 N2 N5 61.1(2) . . . . ?
N1 P1 N2 C2 -130.5(3) . . . . ?
N1 P1 N3 N6 50.22(19) . . . . ?
N1 P1 N3 C3 -160.9(2) . . . . ?
N1 N4 C4 C7 -175.8(2) . . . . ?
C18 C17 C22 C23 -176.7(3) . . . . ?
C18 C17 C22 C21 4.1(4) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C8 C7 C4 N4 -168.8(2) . . . . ?
C24 N8 C16 C5 -177.5(2) . . . . ?
C24 N8 C16 C17 -0.9(4) . . . . ?
C24 C23 C22 C17 -1.1(4) . . . . ?
C24 C23 C22 C21 178.1(3) . . . . ?
C9 C8 C7 N7 -178.8(3) . . . . ?
C9 C8 C7 C4 0.8(4) . . . . ?
C9 C8 C13 C12 0.6(4) . . . . ?
C9 C8 C13 C14 -179.5(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C26 C25 C6 N6 1.5(5) . . . . ?
C26 C31 C32 C33 -0.3(5) . . . . ?
C26 C31 C30 C29 -0.2(5) . . . . ?
C5 N5 N2 P1 164.8(2) . . . . ?
C5 N5 N2 C2 -4.1(4) . . . . ?
C5 C16 C17 C18 -6.0(4) . . . . ?
C5 C16 C17 C22 172.3(2) . . . . ?
C16 N8 C24 C23 5.3(4) . . . . ?
C16 C17 C22 C23 5.0(4) . . . . ?
C16 C17 C22 C21 -174.2(3) . . . . ?
N9 C25 C6 N6 -179.1(3) . . . . ?
C7 N7 C15 C14 0.4(4) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C7 C8 C13 C12 -178.6(3) . . . . ?
C7 C8 C13 C14 1.3(4) . . . . ?
C25 C26 C31 C32 0.2(4) . . . . ?
C25 C26 C31 C30 -179.6(3) . . . . ?
C25 C26 C27 C28 179.8(3) . . . . ?
C25 N9 C33 C32 -1.4(5) . . . . ?
C31 C26 C25 N9 -0.6(4) . . . . ?
C31 C26 C25 C6 178.6(3) . . . . ?
C31 C26 C27 C28 -0.5(5) . . . . ?
C31 C32 C33 N9 0.9(5) . . . . ?
C15 N7 C7 C8 -1.3(4) . . . . ?
C15 N7 C7 C4 179.1(2) . . . . ?
C15 C14 C13 C8 -2.1(4) . . . . ?
C15 C14 C13 C12 177.8(3) . . . . ?
C4 N4 N1 P1 -160.0(2) . . . . ?
C4 N4 N1 C1 8.1(4) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C17 C22 C21 C20 -2.1(4) . . . . ?
C32 C31 C30 C29 -180.0(3) . . . . ?
C19 C18 C17 C16 175.0(3) . . . . ?
C19 C18 C17 C22 -3.2(4) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C13 C8 C9 C10 -0.6(4) . . . . ?
C13 C8 C7 N7 0.4(4) . . . . ?
C13 C8 C7 C4 -180.0(2) . . . . ?
C13 C12 C11 C10 -0.6(5) . . . . ?
C13 C14 C15 N7 1.3(5) . . . . ?
C22 C23 C24 N8 -4.3(4) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
C33 N9 C25 C26 1.2(5) . . . . ?
C33 N9 C25 C6 -178.2(3) . . . . ?
C21 C20 C19 C18 1.9(5) . . . . ?
C3 N3 N6 C6 8.1(4) . . . . ?
C27 C26 C25 N9 179.1(3) . . . . ?
C27 C26 C25 C6 -1.6(5) . . . . ?
C27 C26 C31 C32 -179.6(3) . . . . ?
C27 C26 C31 C30 0.6(4) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C29 C28 C27 C26 -0.2(5) . . . . ?
C11 C12 C13 C8 0.0(4) . . . . ?
C11 C12 C13 C14 -179.9(3) . . . . ?
C30 C31 C32 C33 179.4(3) . . . . ?
