#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:56:04 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/64/7706444.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_7706444
loop_
_publ_author_name
'Kharwar, Ajit Kumar'
'Mondal, Arpan'
'Konar, Sanjit'
_publ_section_title
;
 Alignment of axial anisotropy of a mononuclear hexa-coordinated Co(II)
 complex in a lattice shows improved single molecule magnetic behavior
 over a 2D coordination polymer having a similar ligand field.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2832
_journal_page_last               2840
_journal_paper_doi               10.1039/d0dt04065g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C46 H40 Co N14 S2, H2 O'
_chemical_formula_sum            'C46 H42 Co N14 O S2'
_chemical_formula_weight         929.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc25p0gc
_audit_creation_date             2020-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-14 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.048(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7532(14)
_cell_length_b                   11.7938(10)
_cell_length_c                   19.5101(14)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.65
_cell_volume                     4513.8(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37628
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.108
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_min         2.455
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0787 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.8379.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²+11.5585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6081
_reflns_number_total             7995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04065g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7706444.cif.'
_cod_database_code               7706444
_shelx_shelxl_version_number     2016/6
_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.
;
_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. Others
 Sof(S3)=1-FVAR(1)
 Sof(S2)=FVAR(1)
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C26(H26), C2(H2), C46(H46), C5(H5), C1(H1), C45(H45), C6(H6),
 C25(H25), C18(H18), C44(H44), C15(H15), C3(H3), C22(H22), C7(H7), C8(H8),
 C39(H39), C29(H29), C42(H42), C41(H41), C31(H31), C27(H27), C20(H20), C40(H40),
  C30(H30), C32(H32), C17(H17), C16(H16)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C36(H36A,H36B,H36C), C35(H35A,H35B,
 H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.75904(2) -0.01288(4) 0.48498(3) 0.01733(14) Uani 1 1 d . . . . .
S1 S 0.75838(6) 0.30360(11) 0.33623(7) 0.0472(3) Uani 1 1 d . . . . .
N1 N 0.79356(15) 0.0662(3) 0.58836(16) 0.0188(7) Uani 1 1 d . . . . .
N2 N 0.66064(15) 0.0644(3) 0.46052(16) 0.0198(7) Uani 1 1 d . . . . .
N10 N 1.14380(15) 1.4033(3) 0.99478(17) 0.0212(7) Uani 1 1 d . . . . .
N5 N 0.72505(16) -0.1562(3) 0.52935(17) 0.0232(7) Uani 1 1 d . . . . .
N14 N 0.27171(15) 1.4064(3) 0.11943(17) 0.0211(7) Uani 1 1 d . . . . .
N6 N 0.79413(16) 0.1295(3) 0.43911(18) 0.0235(7) Uani 1 1 d . . . . .
N13 N 0.30914(15) 1.2771(3) 0.20520(17) 0.0207(7) Uani 1 1 d . . . . .
N9 N 1.06288(15) 1.2729(3) 0.96514(16) 0.0207(7) Uani 1 1 d . . . . .
N3 N 0.83019(16) 0.1944(3) 0.67458(17) 0.0226(7) Uani 1 1 d . . . . .
N4 N 0.57885(15) 0.1926(3) 0.42935(18) 0.0264(8) Uani 1 1 d . . . . .
N7 N 0.91299(17) 0.6990(3) 0.79183(19) 0.0309(8) Uani 1 1 d . . . . .
N12 N 0.45764(17) 0.8108(3) 0.32837(19) 0.0328(9) Uani 1 1 d . . . . .
N8 N 0.94825(17) 0.7985(3) 0.82114(19) 0.0319(9) Uani 1 1 d . . . . .
N11 N 0.48007(17) 0.7054(3) 0.3597(2) 0.0328(9) Uani 1 1 d . . . . .
C21 C 1.12268(19) 1.3085(3) 0.9594(2) 0.0237(9) Uani 1 1 d . . . . .
H21 H 1.146786 1.269339 0.932820 0.028 Uiso 1 1 calc R . . . .
C26 C 0.64639(18) 0.1721(3) 0.4472(2) 0.0223(9) Uani 1 1 d . . . . .
H26 H 0.679542 0.228953 0.449745 0.027 Uiso 1 1 calc R . . . .
C2 C 0.80726(18) 0.1747(3) 0.6025(2) 0.0199(8) Uani 1 1 d . . . . .
H2 H 0.801710 0.231517 0.566493 0.024 Uiso 1 1 calc R . . . .
C46 C 0.2604(2) 1.4428(3) 0.1813(2) 0.0260(9) Uani 1 1 d . . . . .
H46 H 0.239188 1.512448 0.185959 0.031 Uiso 1 1 calc R . . . .
C19 C 1.02609(18) 1.1719(3) 0.9358(2) 0.0196(8) Uani 1 1 d . . . . .
C43 C 0.33548(18) 1.1720(3) 0.2398(2) 0.0222(9) Uani 1 1 d . . . . .
C5 C 0.82510(19) 0.4010(3) 0.6838(2) 0.0241(9) Uani 1 1 d . . . . .
H5 H 0.783469 0.402000 0.644464 0.029 Uiso 1 1 calc R . . . .
C1 C 0.80888(19) 0.0139(3) 0.6549(2) 0.0257(9) Uani 1 1 d . . . . .
H1 H 0.804115 -0.064884 0.662126 0.031 Uiso 1 1 calc R . . . .
C45 C 0.30056(19) 1.3069(3) 0.1356(2) 0.0225(9) Uani 1 1 d . . . . .
H45 H 0.313917 1.260975 0.102531 0.027 Uiso 1 1 calc R . . . .
C4 C 0.8569(2) 0.2994(3) 0.7091(2) 0.0242(9) Uani 1 1 d . . . . .
C38 C 0.38227(19) 0.9657(3) 0.3064(2) 0.0242(9) Uani 1 1 d . . . . .
C14 C 0.95419(18) 0.9739(3) 0.8791(2) 0.0216(8) Uani 1 1 d . . . . .
C6 C 0.85401(18) 0.5012(3) 0.7158(2) 0.0239(9) Uani 1 1 d . . . . .
H6 H 0.831819 0.571103 0.698695 0.029 Uiso 1 1 calc R . . . .
C25 C 0.59904(19) 0.0123(4) 0.4502(2) 0.0356(11) Uani 1 1 d . . . . .
H25 H 0.593029 -0.066736 0.455395 0.043 Uiso 1 1 calc R . . . .
C13 C 0.91695(19) 0.8674(3) 0.8496(2) 0.0246(9) Uani 1 1 d . . . . .
C18 C 0.96296(19) 1.1522(4) 0.9422(2) 0.0300(10) Uani 1 1 d . . . . .
H18 H 0.943467 1.206242 0.965684 0.036 Uiso 1 1 calc R . . . .
C44 C 0.2836(2) 1.3654(3) 0.2344(2) 0.0272(9) Uani 1 1 d . . . . .
H44 H 0.282503 1.370863 0.282638 0.033 Uiso 1 1 calc R . . . .
C23 C 0.78080(19) 0.2021(4) 0.3967(2) 0.0263(9) Uani 1 1 d . . . . .
C15 C 0.9277(2) 1.0537(3) 0.9143(2) 0.0290(10) Uani 1 1 d . . . . .
H15 H 0.884373 1.040773 0.919583 0.035 Uiso 1 1 calc R . . . .
C3 C 0.8318(2) 0.0917(3) 0.7086(2) 0.0281(10) Uani 1 1 d . . . . .
H3 H 0.845994 0.078064 0.759394 0.034 Uiso 1 1 calc R . . . .
C9 C 0.91573(19) 0.5011(3) 0.7734(2) 0.0249(9) Uani 1 1 d . . . . .
C22 C 1.0956(2) 1.4303(4) 1.0257(3) 0.0358(11) Uani 1 1 d . . . . .
H22 H 1.096878 1.495088 1.055053 0.043 Uiso 1 1 calc R . . . .
C7 C 0.9173(2) 0.2968(4) 0.7672(2) 0.0325(10) Uani 1 1 d . . . . .
H7 H 0.938701 0.226602 0.785136 0.039 Uiso 1 1 calc R . . . .
C34 C 0.4606(2) 0.6179(4) 0.3186(2) 0.0289(10) Uani 1 1 d . . . . .
C37 C 0.4054(2) 0.8531(4) 0.3398(2) 0.0276(9) Uani 1 1 d . . . . .
C10 C 0.94913(19) 0.6091(4) 0.8056(2) 0.0249(9) Uani 1 1 d . . . . .
C8 C 0.9459(2) 0.3983(4) 0.7985(2) 0.0322(10) Uani 1 1 d . . . . .
H8 H 0.987184 0.396976 0.838293 0.039 Uiso 1 1 calc R . . . .
C12 C 0.8483(2) 0.8473(4) 0.8567(3) 0.0334(10) Uani 1 1 d . . . . .
H12A H 0.828875 0.777267 0.831189 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.818200 0.911161 0.835350 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.852730 0.840259 0.908049 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.7135(2) -0.2458(4) 0.5436(2) 0.0318(10) Uani 1 1 d . . . . .
C39 C 0.3481(2) 1.0403(4) 0.3358(2) 0.0335(10) Uani 1 1 d . . . . .
H39 H 0.340250 1.020828 0.379703 0.040 Uiso 1 1 calc R . . . .
C29 C 0.5732(2) 0.3981(3) 0.4417(2) 0.0293(10) Uani 1 1 d . . . . .
H29 H 0.611650 0.395000 0.484572 0.035 Uiso 1 1 calc R . . . .
C42 C 0.3708(2) 1.1001(4) 0.2096(2) 0.0296(10) Uani 1 1 d . . . . .
H42 H 0.379529 1.120702 0.166363 0.036 Uiso 1 1 calc R . . . .
C33 C 0.48883(19) 0.5065(4) 0.3509(2) 0.0279(9) Uani 1 1 d . . . . .
C28 C 0.54633(19) 0.2993(3) 0.4054(2) 0.0266(9) Uani 1 1 d . . . . .
C41 C 0.3247(2) 1.1432(4) 0.3034(2) 0.0339(11) Uani 1 1 d . . . . .
H41 H 0.301213 1.193776 0.324972 0.041 Uiso 1 1 calc R . . . .
C31 C 0.5440(2) 0.5015(4) 0.4153(2) 0.0312(10) Uani 1 1 d . . . . .
H31 H 0.561553 0.569257 0.440987 0.037 Uiso 1 1 calc R . . . .
C27 C 0.5482(2) 0.0896(4) 0.4318(3) 0.0392(12) Uani 1 1 d . . . . .
H27 H 0.500977 0.075795 0.422345 0.047 Uiso 1 1 calc R . . . .
C20 C 1.0459(2) 1.3512(4) 1.0082(3) 0.0417(12) Uani 1 1 d . . . . .
H20 H 1.006604 1.350009 1.023021 0.050 Uiso 1 1 calc R . . . .
C40 C 0.3938(2) 0.9967(4) 0.2430(2) 0.0293(9) Uani 1 1 d . . . . .
H40 H 0.417868 0.946529 0.221973 0.035 Uiso 1 1 calc R . . . .
C30 C 0.4903(2) 0.3032(4) 0.3432(3) 0.0389(12) Uani 1 1 d . . . . .
H30 H 0.471153 0.234997 0.319138 0.047 Uiso 1 1 calc R . . . .
C32 C 0.4623(2) 0.4068(4) 0.3160(3) 0.0372(11) Uani 1 1 d . . . . .
H32 H 0.424151 0.409338 0.272817 0.045 Uiso 1 1 calc R . . . .
C11 C 1.0230(2) 0.6036(4) 0.8512(3) 0.0380(11) Uani 1 1 d . . . . .
H11A H 1.041020 0.680687 0.862419 0.057 Uiso 1 1 calc GR . . . .
H11B H 1.048674 0.563444 0.824504 0.057 Uiso 1 1 calc GR . . . .
H11C H 1.027547 0.563124 0.896397 0.057 Uiso 1 1 calc GR . . . .
C17 C 1.0537(2) 1.0925(4) 0.9015(3) 0.0378(12) Uani 1 1 d . . . . .
H17 H 1.097501 1.105007 0.897267 0.045 Uiso 1 1 calc R . . . .
C16 C 1.0181(2) 0.9949(4) 0.8734(2) 0.0366(11) Uani 1 1 d . . . . .
H16 H 1.037673 0.941127 0.849656 0.044 Uiso 1 1 calc R . . . .
C36 C 0.3649(3) 0.7933(4) 0.3795(3) 0.0466(13) Uani 1 1 d . . . . .
H36A H 0.328572 0.749126 0.345052 0.070 Uiso 1 1 calc GR . . . .
H36B H 0.344760 0.849127 0.403673 0.070 Uiso 1 1 calc GR . . . .
H36C H 0.394832 0.742364 0.415731 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.4133(3) 0.6233(4) 0.2425(3) 0.0472(13) Uani 1 1 d . . . . .
H35A H 0.366894 0.605231 0.241565 0.071 Uiso 1 1 calc GR . . . .
H35B H 0.427697 0.568480 0.212702 0.071 Uiso 1 1 calc GR . . . .
H35C H 0.414084 0.699865 0.223242 0.071 Uiso 1 1 calc GR . . . .
S2 S 0.7034(2) -0.37895(15) 0.56292(11) 0.0504(11) Uani 0.770(11) 1 d . . P A 1
O1 O 0.7713(4) 0.4154(5) 0.4957(3) 0.137(2) Uani 1 1 d . . . . .
H1A H 0.810871 0.407689 0.529006 0.205 Uiso 1 1 d G . . . .
H1B H 0.764262 0.486600 0.484057 0.205 Uiso 1 1 d G . . . .
S3 S 0.6572(11) -0.3399(14) 0.5673(4) 0.092(7) Uani 0.230(11) 1 d . . P A 2
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'
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'
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
N1 Co1 N2 91.50(11) . . ?
N1 Co1 N10 91.25(12) . 2_736 ?
N1 Co1 N14 177.71(12) . 2_635 ?
N1 Co1 N6 89.84(12) . . ?
N2 Co1 N10 177.14(12) . 2_736 ?
N2 Co1 N14 90.62(12) . 2_635 ?
N5 Co1 N1 90.94(12) . . ?
N5 Co1 N2 90.59(12) . . ?
N5 Co1 N10 88.61(12) . 2_736 ?
N5 Co1 N14 89.90(12) . 2_635 ?
N5 Co1 N6 178.91(13) . . ?
N14 Co1 N10 86.64(12) 2_635 2_736 ?
N6 Co1 N2 90.16(12) . . ?
N6 Co1 N10 90.61(12) . 2_736 ?
N6 Co1 N14 89.29(12) . 2_635 ?
C2 N1 Co1 127.3(3) . . ?
C2 N1 C1 105.6(3) . . ?
C1 N1 Co1 127.0(3) . . ?
C26 N2 Co1 126.4(3) . . ?
C26 N2 C25 105.4(3) . . ?
C25 N2 Co1 128.0(3) . . ?
C21 N10 Co1 128.1(3) . 2_766 ?
C21 N10 C22 105.3(3) . . ?
C22 N10 Co1 125.9(3) . 2_766 ?
C24 N5 Co1 164.6(3) . . ?
C46 N14 Co1 127.8(3) . 2_665 ?
C45 N14 Co1 126.7(3) . 2_665 ?
C45 N14 C46 105.4(3) . . ?
C23 N6 Co1 147.5(3) . . ?
C45 N13 C43 126.9(3) . . ?
C45 N13 C44 106.1(3) . . ?
C44 N13 C43 126.9(3) . . ?
C21 N9 C19 127.7(3) . . ?
C21 N9 C20 105.6(3) . . ?
C20 N9 C19 126.6(3) . . ?
C2 N3 C4 126.2(3) . . ?
C2 N3 C3 107.2(3) . . ?
C3 N3 C4 126.1(3) . . ?
C26 N4 C28 125.4(3) . . ?
C26 N4 C27 106.6(3) . . ?
C27 N4 C28 127.7(3) . . ?
C10 N7 N8 114.6(3) . . ?
C37 N12 N11 116.9(4) . . ?
C13 N8 N7 116.0(3) . . ?
C34 N11 N12 116.6(4) . . ?
N10 C21 N9 112.4(3) . . ?
N10 C21 H21 123.8 . . ?
N9 C21 H21 123.8 . . ?
N2 C26 N4 111.8(3) . . ?
N2 C26 H26 124.1 . . ?
N4 C26 H26 124.1 . . ?
N1 C2 N3 111.3(3) . . ?
N1 C2 H2 124.4 . . ?
N3 C2 H2 124.3 . . ?
N14 C46 H46 124.9 . . ?
C44 C46 N14 110.2(4) . . ?
C44 C46 H46 124.9 . . ?
C18 C19 N9 120.3(3) . . ?
C18 C19 C17 119.2(4) . . ?
C17 C19 N9 120.5(3) . . ?
C42 C43 N13 120.5(4) . . ?
C42 C43 C41 120.2(4) . . ?
C41 C43 N13 119.3(3) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
N1 C1 H1 125.0 . . ?
C3 C1 N1 109.9(4) . . ?
C3 C1 H1 125.0 . . ?
N14 C45 N13 111.9(3) . . ?
N14 C45 H45 124.0 . . ?
N13 C45 H45 124.0 . . ?
C5 C4 N3 121.1(3) . . ?
C5 C4 C7 120.7(4) . . ?
C7 C4 N3 118.1(4) . . ?
C39 C38 C37 121.8(4) . . ?
C39 C38 C40 118.1(4) . . ?
C40 C38 C37 120.1(4) . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 C16 117.7(4) . . ?
C16 C14 C13 120.5(4) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C9 120.8(4) . . ?
C9 C6 H6 119.6 . . ?
N2 C25 H25 124.9 . . ?
C27 C25 N2 110.2(4) . . ?
C27 C25 H25 124.9 . . ?
N8 C13 C14 115.6(3) . . ?
N8 C13 C12 125.1(4) . . ?
C14 C13 C12 119.2(4) . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C15 120.2(4) . . ?
C15 C18 H18 119.9 . . ?
N13 C44 H44 126.8 . . ?
C46 C44 N13 106.5(3) . . ?
C46 C44 H44 126.8 . . ?
N6 C23 S1 177.5(4) . . ?
C14 C15 C18 121.4(4) . . ?
C14 C15 H15 119.3 . . ?
C18 C15 H15 119.3 . . ?
N3 C3 H3 127.0 . . ?
C1 C3 N3 105.9(3) . . ?
C1 C3 H3 127.0 . . ?
C6 C9 C10 121.1(4) . . ?
C8 C9 C6 118.4(4) . . ?
C8 C9 C10 120.5(4) . . ?
N10 C22 H22 125.1 . . ?
C20 C22 N10 109.7(4) . . ?
C20 C22 H22 125.1 . . ?
C4 C7 H7 120.6 . . ?
C8 C7 C4 118.8(4) . . ?
C8 C7 H7 120.6 . . ?
N11 C34 C33 116.3(4) . . ?
N11 C34 C35 123.8(4) . . ?
C35 C34 C33 119.9(4) . . ?
N12 C37 C38 116.3(4) . . ?
N12 C37 C36 124.0(4) . . ?
C38 C37 C36 119.6(4) . . ?
N7 C10 C9 117.5(4) . . ?
N7 C10 C11 125.3(4) . . ?
C9 C10 C11 117.3(4) . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C24 S2 174.7(5) . . ?
N5 C24 S3 148.4(10) . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C41 121.7(4) . . ?
C41 C39 H39 119.2 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C31 119.9(4) . . ?
C31 C29 H29 120.1 . . ?
C43 C42 H42 120.4 . . ?
C43 C42 C40 119.3(4) . . ?
C40 C42 H42 120.4 . . ?
C31 C33 C34 120.6(4) . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 C31 119.0(4) . . ?
C29 C28 N4 120.3(4) . . ?
C30 C28 N4 119.2(4) . . ?
C30 C28 C29 120.4(4) . . ?
C43 C41 C39 119.6(4) . . ?
C43 C41 H41 120.2 . . ?
C39 C41 H41 120.2 . . ?
C29 C31 C33 120.1(4) . . ?
C29 C31 H31 120.0 . . ?
C33 C31 H31 120.0 . . ?
N4 C27 H27 127.0 . . ?
C25 C27 N4 105.9(4) . . ?
C25 C27 H27 127.0 . . ?
N9 C20 H20 126.5 . . ?
C22 C20 N9 107.0(4) . . ?
C22 C20 H20 126.5 . . ?
C38 C40 C42 121.2(4) . . ?
C38 C40 H40 119.4 . . ?
C42 C40 H40 119.4 . . ?
C28 C30 H30 120.2 . . ?
C28 C30 C32 119.6(4) . . ?
C32 C30 H30 120.2 . . ?
C33 C32 C30 120.9(4) . . ?
C33 C32 H32 119.5 . . ?
C30 C32 H32 119.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C17 H17 119.8 . . ?
C19 C17 C16 120.3(4) . . ?
C16 C17 H17 119.8 . . ?
C14 C16 H16 119.4 . . ?
C17 C16 C14 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H1A O1 H1B 109.4 . . ?
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 N1 2.123(3) . ?
Co1 N2 2.143(3) . ?
Co1 N10 2.163(3) 2_736 ?
Co1 N5 2.122(3) . ?
Co1 N14 2.148(3) 2_635 ?
Co1 N6 2.139(3) . ?
S1 C23 1.638(4) . ?
N1 C2 1.320(5) . ?
N1 C1 1.378(5) . ?
N2 C26 1.311(5) . ?
N2 C25 1.373(5) . ?
N10 C21 1.312(5) . ?
N10 C22 1.363(5) . ?
N5 C24 1.137(5) . ?
N14 C46 1.372(5) . ?
N14 C45 1.308(5) . ?
N6 C23 1.160(5) . ?
N13 C43 1.432(5) . ?
N13 C45 1.357(5) . ?
N13 C44 1.375(5) . ?
N9 C21 1.349(5) . ?
N9 C19 1.430(5) . ?
N9 C20 1.370(5) . ?
N3 C2 1.350(5) . ?
N3 C4 1.432(5) . ?
N3 C3 1.377(5) . ?
N4 C26 1.351(5) . ?
N4 C28 1.433(5) . ?
N4 C27 1.379(5) . ?
N7 N8 1.403(4) . ?
N7 C10 1.275(5) . ?
N12 N11 1.397(5) . ?
N12 C37 1.278(5) . ?
N8 C13 1.275(5) . ?
N11 C34 1.288(5) . ?
C21 H21 0.9500 . ?
C26 H26 0.9500 . ?
C2 H2 0.9500 . ?
C46 H46 0.9500 . ?
C46 C44 1.347(5) . ?
C19 C18 1.375(5) . ?
C19 C17 1.380(6) . ?
C43 C42 1.374(5) . ?
C43 C41 1.375(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(5) . ?
C5 C6 1.380(5) . ?
C1 H1 0.9500 . ?
C1 C3 1.357(5) . ?
C45 H45 0.9500 . ?
C4 C7 1.390(6) . ?
C38 C37 1.488(5) . ?
C38 C39 1.369(6) . ?
C38 C40 1.382(5) . ?
C14 C13 1.489(5) . ?
C14 C15 1.380(5) . ?
C14 C16 1.390(5) . ?
C6 H6 0.9500 . ?
C6 C9 1.401(5) . ?
C25 H25 0.9500 . ?
C25 C27 1.351(6) . ?
C13 C12 1.495(5) . ?
C18 H18 0.9500 . ?
C18 C15 1.386(5) . ?
C44 H44 0.9500 . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
C9 C10 1.488(5) . ?
C9 C8 1.380(6) . ?
C22 H22 0.9500 . ?
C22 C20 1.351(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(6) . ?
C34 C33 1.492(6) . ?
C34 C35 1.490(6) . ?
C37 C36 1.492(6) . ?
C10 C11 1.502(6) . ?
C8 H8 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C24 S2 1.645(5) . ?
C24 S3 1.778(10) . ?
C39 H39 0.9500 . ?
C39 C41 1.381(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.383(6) . ?
C29 C31 1.384(6) . ?
C42 H42 0.9500 . ?
C42 C40 1.391(6) . ?
C33 C31 1.399(6) . ?
C33 C32 1.380(6) . ?
C28 C30 1.381(6) . ?
C41 H41 0.9500 . ?
C31 H31 0.9500 . ?
C27 H27 0.9500 . ?
C20 H20 0.9500 . ?
C40 H40 0.9500 . ?
C30 H30 0.9500 . ?
C30 C32 1.382(6) . ?
C32 H32 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.382(6) . ?
C16 H16 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O1 H1A 0.8701 . ?
O1 H1B 0.8700 . ?
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 N1 C2 N3 -178.0(2) . . . . ?
Co1 N1 C1 C3 177.7(3) . . . . ?
Co1 N2 C26 N4 176.2(2) . . . . ?
Co1 N2 C25 C27 -176.5(3) . . . . ?
Co1 N10 C21 N9 171.9(2) 2_766 . . . ?
Co1 N10 C22 C20 -171.7(3) 2_766 . . . ?
Co1 N5 C24 S3 -146.6(10) . . . . ?
Co1 N14 C46 C44 176.0(3) 2_665 . . . ?
Co1 N14 C45 N13 -175.6(2) 2_665 . . . ?
N1 C1 C3 N3 0.4(4) . . . . ?
N2 C25 C27 N4 0.9(5) . . . . ?
N10 C22 C20 N9 -0.3(6) . . . . ?
N14 C46 C44 N13 -1.1(5) . . . . ?
N13 C43 C42 C40 -177.8(4) . . . . ?
N13 C43 C41 C39 178.0(4) . . . . ?
N9 C19 C18 C15 -179.3(4) . . . . ?
N9 C19 C17 C16 179.9(4) . . . . ?
N3 C4 C7 C8 176.4(4) . . . . ?
N4 C28 C30 C32 -174.3(4) . . . . ?
N7 N8 C13 C14 -178.7(3) . . . . ?
N7 N8 C13 C12 2.9(6) . . . . ?
N12 N11 C34 C33 175.7(3) . . . . ?
N12 N11 C34 C35 -3.6(6) . . . . ?
N8 N7 C10 C9 -177.3(3) . . . . ?
N8 N7 C10 C11 2.0(6) . . . . ?
N11 N12 C37 C38 179.7(3) . . . . ?
N11 N12 C37 C36 -4.5(6) . . . . ?
N11 C34 C33 C31 -13.5(6) . . . . ?
N11 C34 C33 C32 168.8(4) . . . . ?
C21 N10 C22 C20 -0.2(5) . . . . ?
C21 N9 C19 C18 -175.2(4) . . . . ?
C21 N9 C19 C17 5.5(6) . . . . ?
C21 N9 C20 C22 0.6(5) . . . . ?
C26 N2 C25 C27 -0.9(5) . . . . ?
C26 N4 C28 C29 -46.4(6) . . . . ?
C26 N4 C28 C30 129.7(4) . . . . ?
C26 N4 C27 C25 -0.6(5) . . . . ?
C2 N1 C1 C3 0.0(4) . . . . ?
C2 N3 C4 C5 44.6(6) . . . . ?
C2 N3 C4 C7 -132.9(4) . . . . ?
C2 N3 C3 C1 -0.6(4) . . . . ?
C46 N14 C45 N13 -0.6(4) . . . . ?
C19 N9 C21 N10 -177.9(3) . . . . ?
C19 N9 C20 C22 177.8(4) . . . . ?
C19 C18 C15 C14 -0.7(7) . . . . ?
C19 C17 C16 C14 -0.4(7) . . . . ?
C43 N13 C45 N14 176.4(3) . . . . ?
C43 N13 C44 C46 -175.7(3) . . . . ?
C43 C42 C40 C38 -0.7(6) . . . . ?
C5 C4 C7 C8 -1.2(6) . . . . ?
C5 C6 C9 C10 176.7(3) . . . . ?
C5 C6 C9 C8 -1.8(6) . . . . ?
C1 N1 C2 N3 -0.3(4) . . . . ?
C45 N14 C46 C44 1.0(4) . . . . ?
C45 N13 C43 C42 16.4(6) . . . . ?
C45 N13 C43 C41 -163.1(4) . . . . ?
C45 N13 C44 C46 0.7(4) . . . . ?
C4 N3 C2 N1 172.6(3) . . . . ?
C4 N3 C3 C1 -172.6(3) . . . . ?
C4 C5 C6 C9 0.7(6) . . . . ?
C4 C7 C8 C9 0.0(7) . . . . ?
C38 C39 C41 C43 0.3(7) . . . . ?
C6 C5 C4 N3 -176.6(3) . . . . ?
C6 C5 C4 C7 0.9(6) . . . . ?
C6 C9 C10 N7 16.4(5) . . . . ?
C6 C9 C10 C11 -162.9(4) . . . . ?
C6 C9 C8 C7 1.5(6) . . . . ?
C25 N2 C26 N4 0.5(5) . . . . ?
C13 C14 C15 C18 179.5(4) . . . . ?
C13 C14 C16 C17 -179.0(4) . . . . ?
C18 C19 C17 C16 0.6(7) . . . . ?
C44 N13 C43 C42 -167.8(4) . . . . ?
C44 N13 C43 C41 12.6(6) . . . . ?
C44 N13 C45 N14 -0.1(4) . . . . ?
C15 C14 C13 N8 -177.0(4) . . . . ?
C15 C14 C13 C12 1.4(6) . . . . ?
C15 C14 C16 C17 -0.4(7) . . . . ?
C3 N3 C2 N1 0.6(4) . . . . ?
C3 N3 C4 C5 -144.9(4) . . . . ?
C3 N3 C4 C7 37.6(6) . . . . ?
C22 N10 C21 N9 0.6(5) . . . . ?
C34 C33 C31 C29 -174.9(4) . . . . ?
C34 C33 C32 C30 176.4(4) . . . . ?
C37 N12 N11 C34 97.7(5) . . . . ?
C37 C38 C39 C41 -177.8(4) . . . . ?
C37 C38 C40 C42 178.0(4) . . . . ?
C10 N7 N8 C13 -137.6(4) . . . . ?
C10 C9 C8 C7 -177.0(4) . . . . ?
C8 C9 C10 N7 -165.1(4) . . . . ?
C8 C9 C10 C11 15.5(5) . . . . ?
C39 C38 C37 N12 -152.6(4) . . . . ?
C39 C38 C37 C36 31.4(6) . . . . ?
C39 C38 C40 C42 -0.7(6) . . . . ?
C29 C28 C30 C32 1.8(7) . . . . ?
C42 C43 C41 C39 -1.6(6) . . . . ?
C28 N4 C26 N2 -174.0(4) . . . . ?
C28 N4 C27 C25 173.3(4) . . . . ?
C28 C29 C31 C33 -2.0(6) . . . . ?
C28 C30 C32 C33 -1.0(7) . . . . ?
C41 C43 C42 C40 1.8(6) . . . . ?
C31 C29 C28 N4 175.7(4) . . . . ?
C31 C29 C28 C30 -0.3(6) . . . . ?
C31 C33 C32 C30 -1.3(7) . . . . ?
C27 N4 C26 N2 0.1(5) . . . . ?
C27 N4 C28 C29 140.9(4) . . . . ?
C27 N4 C28 C30 -43.1(6) . . . . ?
C20 N9 C21 N10 -0.8(5) . . . . ?
C20 N9 C19 C18 8.3(6) . . . . ?
C20 N9 C19 C17 -171.0(4) . . . . ?
C40 C38 C37 N12 28.8(6) . . . . ?
C40 C38 C37 C36 -147.2(4) . . . . ?
C40 C38 C39 C41 0.9(6) . . . . ?
C32 C33 C31 C29 2.8(6) . . . . ?
C17 C19 C18 C15 0.0(6) . . . . ?
C16 C14 C13 N8 1.5(6) . . . . ?
C16 C14 C13 C12 180.0(4) . . . . ?
C16 C14 C15 C18 0.9(6) . . . . ?
C35 C34 C33 C31 165.9(4) . . . . ?
C35 C34 C33 C32 -11.8(6) . . . . ?
