#------------------------------------------------------------------------------
#$Date: 2021-07-01 12:00:43 +0300 (Thu, 01 Jul 2021) $
#$Revision: 266865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/38/1563847.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_1563847
loop_
_publ_author_name
'Saha, Manan'
'Biswas, Jayanta Kumar'
'Mondal, Monojit'
'Ghosh, Debarati'
'Mandal, Susmita'
'Cordes, David B.'
'Slawin, Alexandra M.Z.'
'Mandal, Tarun Kanti'
'Saha, Nitis Chandra'
_publ_section_title
;
 Synthesis, characterization and antimicrobial activities of Co(III) and
 Ni(II) complexes with
 5-methyl-3-formylpyrazole-N(4)-dihexylthiosemicarbazone (HMPzNHex2):
 X-ray crystallography and DFT calculations of
 [Co(MPzNHex2)2]ClO4·1.5H2O (I) and [Ni(HMPzNHex2)2]Cl2·2H2O
 (II)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              271
_journal_page_last               283
_journal_paper_doi               10.1016/j.ica.2018.08.024
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C36 H64 Co N10 S2, 1.5(H2 O), Cl O4'
_chemical_formula_sum            'C36 H67 Cl Co N10 O5.5 S2'
_chemical_formula_weight         886.50
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.335(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   41.887(6)
_cell_length_b                   9.0663(11)
_cell_length_c                   25.397(3)
_cell_measurement_reflns_used    10823
_cell_measurement_temperature    125
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.20
_cell_volume                     9301(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60145
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         2.161
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3784.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8502
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0829P)²+20.1381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5655
_reflns_number_total             8502
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            I.cif
_cod_data_source_block           I
_cod_database_code               1563847
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 0.57962(2) 0.40361(5) 0.42794(2) 0.02928(16) Uani 1 1 d . . . . .
Cl1 Cl 0.47094(15) -0.0610(6) 0.3481(2) 0.0725(15) Uani 0.662(7) 1 d D U P A 1
Cl1A Cl 0.4751(2) -0.0568(10) 0.3645(4) 0.054(2) Uani 0.338(7) 1 d D U P A 2
S10 S 0.62905(2) 0.44109(10) 0.41512(4) 0.0349(2) Uani 1 1 d . . . . .
S40 S 0.60029(2) 0.39220(10) 0.51777(4) 0.0355(2) Uani 1 1 d . . . . .
O1 O 0.4465(2) -0.1380(14) 0.3058(3) 0.215(7) Uani 0.662(7) 1 d D U P A 1
O2 O 0.4661(3) -0.1104(9) 0.3971(3) 0.133(4) Uani 0.662(7) 1 d D U P A 1
O3 O 0.4649(3) 0.0850(7) 0.3426(3) 0.157(5) Uani 0.662(7) 1 d D U P A 1
O4 O 0.5001(2) -0.0862(15) 0.3369(4) 0.173(5) Uani 0.662(7) 1 d D U P A 1
O1A O 0.5035(2) 0.0025(10) 0.4054(4) 0.062(3) Uiso 0.338(7) 1 d D U P A 2
O2A O 0.4577(3) -0.1253(17) 0.4033(5) 0.085(5) Uiso 0.338(7) 1 d D U P A 2
O3A O 0.4494(3) 0.0323(14) 0.3335(5) 0.076(4) Uiso 0.338(7) 1 d D U P A 2
O4A O 0.4831(3) -0.1722(11) 0.3338(4) 0.065(4) Uiso 0.338(7) 1 d D U P A 2
O61 O 0.54246(11) 0.7469(4) 0.28966(15) 0.0824(11) Uani 1 1 d . . . . .
O62 O 0.52051(18) 0.0416(7) 0.4810(3) 0.0639(19) Uani 0.5 1 d . . P B -1
N1 N 0.53497(7) 0.4170(3) 0.43570(12) 0.0321(7) Uani 1 1 d . . . . .
N2 N 0.50999(8) 0.3259(3) 0.43764(13) 0.0332(7) Uani 1 1 d D . . . .
H2 H 0.5131(10) 0.224(2) 0.4402(17) 0.050 Uiso 1 1 d D U . . .
N8 N 0.57479(7) 0.6118(3) 0.42266(11) 0.0304(7) Uani 1 1 d . . . . .
N9 N 0.59865(8) 0.7060(3) 0.41389(12) 0.0351(7) Uani 1 1 d . . . . .
N11 N 0.65017(8) 0.7085(4) 0.39849(14) 0.0412(8) Uani 1 1 d . . . . .
N31 N 0.56197(7) 0.3656(4) 0.35071(12) 0.0359(7) Uani 1 1 d . . . . .
N32 N 0.55224(8) 0.4413(4) 0.30394(13) 0.0422(8) Uani 1 1 d D . . . .
H32 H 0.5494(11) 0.548(2) 0.3031(19) 0.063 Uiso 1 1 d D U . . .
N38 N 0.58179(7) 0.1941(3) 0.43021(12) 0.0313(7) Uani 1 1 d . . . . .
N39 N 0.59205(8) 0.1141(3) 0.47765(13) 0.0361(7) Uani 1 1 d . . . . .
N41 N 0.60895(9) 0.1335(4) 0.57042(14) 0.0454(9) Uani 1 1 d . . . . .
C3 C 0.48196(9) 0.4024(4) 0.43389(14) 0.0335(8) Uani 1 1 d . . . . .
C4 C 0.48897(9) 0.5489(4) 0.42906(15) 0.0352(9) Uani 1 1 d . . . . .
H4 H 0.474154 0.629765 0.425736 0.042 Uiso 1 1 calc R U . . .
C5 C 0.52247(9) 0.5541(4) 0.43006(14) 0.0310(8) Uani 1 1 d . . . . .
C6 C 0.45065(10) 0.3243(5) 0.43400(17) 0.0424(10) Uani 1 1 d . . . . .
H6A H 0.454538 0.259285 0.465901 0.051 Uiso 1 1 calc R U . . .
H6B H 0.443276 0.265411 0.400615 0.051 Uiso 1 1 calc R U . . .
H6C H 0.433571 0.396761 0.435544 0.051 Uiso 1 1 calc R U . . .
C7 C 0.54623(9) 0.6647(4) 0.42418(14) 0.0322(8) Uani 1 1 d . . . . .
H7 H 0.541351 0.767231 0.421652 0.039 Uiso 1 1 calc R U . . .
C10 C 0.62504(9) 0.6318(4) 0.40861(15) 0.0334(8) Uani 1 1 d . . . . .
C12 C 0.64940(11) 0.8699(4) 0.39451(18) 0.0453(10) Uani 1 1 d . . . . .
H12A H 0.671879 0.909288 0.410927 0.054 Uiso 1 1 calc R U . . .
H12B H 0.634494 0.909426 0.415555 0.054 Uiso 1 1 calc R U . . .
C13 C 0.63754(13) 0.9219(5) 0.3357(2) 0.0587(12) Uani 1 1 d . . . . .
H13A H 0.648945 0.864119 0.313039 0.070 Uiso 1 1 calc R U . . .
H13B H 0.613508 0.902374 0.322137 0.070 Uiso 1 1 calc R U . . .
C14 C 0.64376(13) 1.0836(5) 0.3290(2) 0.0597(13) Uani 1 1 d . . . . .
H14A H 0.667544 1.104644 0.345018 0.072 Uiso 1 1 calc R U . . .
H14B H 0.631009 1.141835 0.349470 0.072 Uiso 1 1 calc R U . . .
C15 C 0.63413(15) 1.1320(7) 0.2699(2) 0.0793(17) Uani 1 1 d . . . . .
H15A H 0.648968 1.083716 0.250600 0.095 Uiso 1 1 calc R U . . .
H15B H 0.611250 1.098747 0.252571 0.095 Uiso 1 1 calc R U . . .
C16 C 0.6360(2) 1.2972(8) 0.2633(3) 0.100(2) Uani 1 1 d . . . . .
H16A H 0.622686 1.346757 0.285036 0.120 Uiso 1 1 calc R U . . .
H16B H 0.659260 1.330119 0.277262 0.120 Uiso 1 1 calc R U . . .
C17 C 0.6237(3) 1.3388(11) 0.2062(4) 0.163(4) Uani 1 1 d . . . . .
H17A H 0.600795 1.304879 0.192289 0.196 Uiso 1 1 calc R U . . .
H17B H 0.637510 1.293225 0.185001 0.196 Uiso 1 1 calc R U . . .
H17C H 0.624487 1.446350 0.202846 0.196 Uiso 1 1 calc R U . . .
C18 C 0.67803(10) 0.6337(5) 0.38581(17) 0.0432(10) Uani 1 1 d . . . . .
H18A H 0.686833 0.697801 0.361350 0.052 Uiso 1 1 calc R U . . .
H18B H 0.669866 0.542016 0.365555 0.052 Uiso 1 1 calc R U . . .
C19 C 0.70609(9) 0.5947(5) 0.43504(17) 0.0409(9) Uani 1 1 d . . . . .
H19A H 0.716407 0.686497 0.452828 0.049 Uiso 1 1 calc R U . . .
H19B H 0.697129 0.539962 0.461703 0.049 Uiso 1 1 calc R U . . .
C20 C 0.73216(10) 0.5016(5) 0.41940(17) 0.0424(10) Uani 1 1 d . . . . .
H20A H 0.740979 0.557281 0.392783 0.051 Uiso 1 1 calc R U . . .
H20B H 0.721523 0.411121 0.400982 0.051 Uiso 1 1 calc R U . . .
C21 C 0.76082(10) 0.4574(5) 0.46706(17) 0.0428(10) Uani 1 1 d . . . . .
H21A H 0.773167 0.547093 0.482846 0.051 Uiso 1 1 calc R U . . .
H21B H 0.751938 0.411605 0.495639 0.051 Uiso 1 1 calc R U . . .
C22 C 0.78436(10) 0.3510(5) 0.45136(19) 0.0467(10) Uani 1 1 d . . . . .
H22A H 0.793995 0.398515 0.423986 0.056 Uiso 1 1 calc R U . . .
H22B H 0.771804 0.263291 0.434013 0.056 Uiso 1 1 calc R U . . .
C23 C 0.81224(11) 0.3011(5) 0.4993(2) 0.0568(12) Uani 1 1 d . . . . .
H23A H 0.825989 0.386167 0.514785 0.068 Uiso 1 1 calc R U . . .
H23B H 0.825813 0.227680 0.486968 0.068 Uiso 1 1 calc R U . . .
H23C H 0.802917 0.257368 0.527300 0.068 Uiso 1 1 calc R U . . .
C33 C 0.54337(11) 0.3476(6) 0.26109(17) 0.0510(11) Uani 1 1 d . . . . .
C34 C 0.54790(11) 0.2074(5) 0.28107(18) 0.0504(11) Uani 1 1 d . . . . .
H34 H 0.543791 0.118073 0.260843 0.060 Uiso 1 1 calc R U . . .
C35 C 0.55991(9) 0.2230(5) 0.33781(16) 0.0385(9) Uani 1 1 d . . . . .
C36 C 0.53174(13) 0.4061(7) 0.20391(18) 0.0668(14) Uani 1 1 d . . . . .
H36A H 0.516480 0.335181 0.181141 0.080 Uiso 1 1 calc R U . . .
H36B H 0.550822 0.420884 0.188989 0.080 Uiso 1 1 calc R U . . .
H36C H 0.520335 0.500284 0.204252 0.080 Uiso 1 1 calc R U . . .
C37 C 0.57092(9) 0.1258(4) 0.38431(17) 0.0391(9) Uani 1 1 d . . . . .
H37 H 0.570214 0.021319 0.381337 0.047 Uiso 1 1 calc R U . . .
C40 C 0.60025(9) 0.1997(4) 0.52126(16) 0.0356(9) Uani 1 1 d . . . . .
C42 C 0.60922(11) -0.0287(5) 0.57303(18) 0.0475(11) Uani 1 1 d . . . . .
H42A H 0.590508 -0.067652 0.543874 0.057 Uiso 1 1 calc R U . . .
H42B H 0.605960 -0.060153 0.608573 0.057 Uiso 1 1 calc R U . . .
C43 C 0.64148(10) -0.0945(5) 0.56642(18) 0.0459(10) Uani 1 1 d . . . . .
H43A H 0.646160 -0.053410 0.533119 0.055 Uiso 1 1 calc R U . . .
H43B H 0.659856 -0.065513 0.598067 0.055 Uiso 1 1 calc R U . . .
C44 C 0.64016(11) -0.2604(5) 0.56228(18) 0.0478(11) Uani 1 1 d . . . . .
H44A H 0.621893 -0.288832 0.530390 0.057 Uiso 1 1 calc R U . . .
H44B H 0.635068 -0.300893 0.595346 0.057 Uiso 1 1 calc R U . . .
C45 C 0.67197(11) -0.3289(5) 0.55647(19) 0.0520(11) Uani 1 1 d . . . . .
H45A H 0.668067 -0.435206 0.548434 0.062 Uiso 1 1 calc R U . . .
H45B H 0.677725 -0.283275 0.524766 0.062 Uiso 1 1 calc R U . . .
C46 C 0.70100(11) -0.3130(5) 0.60561(19) 0.0529(12) Uani 1 1 d . . . . .
H46A H 0.694979 -0.354239 0.637785 0.064 Uiso 1 1 calc R U . . .
H46B H 0.705776 -0.206749 0.612568 0.064 Uiso 1 1 calc R U . . .
C47 C 0.73217(12) -0.3894(6) 0.5996(2) 0.0627(13) Uani 1 1 d . . . . .
H47A H 0.739220 -0.344606 0.569437 0.075 Uiso 1 1 calc R U . . .
H47B H 0.727582 -0.494433 0.592059 0.075 Uiso 1 1 calc R U . . .
H47C H 0.749793 -0.378567 0.633553 0.075 Uiso 1 1 calc R U . . .
C48 C 0.61761(13) 0.2145(6) 0.62133(18) 0.0669(15) Uani 1 1 d D . . . .
H48A H 0.609033 0.162281 0.648982 0.080 Uiso 0.670(9) 1 calc R U P C 1
H48B H 0.607471 0.313887 0.615816 0.080 Uiso 0.670(9) 1 calc R U P C 1
H48C H 0.599071 0.195652 0.637829 0.080 Uiso 0.330(9) 1 calc R U P C 2
H48D H 0.615611 0.319510 0.610222 0.080 Uiso 0.330(9) 1 calc R U P C 2
C49 C 0.65708(17) 0.2290(9) 0.6424(3) 0.063(2) Uani 0.670(9) 1 d D U P C 1
H49A H 0.667304 0.129800 0.647166 0.076 Uiso 0.670(9) 1 calc R U P C 1
H49B H 0.665654 0.283544 0.615214 0.076 Uiso 0.670(9) 1 calc R U P C 1
C50 C 0.6659(2) 0.3121(10) 0.6971(3) 0.083(3) Uani 0.670(9) 1 d D U P C 1
H50A H 0.662020 0.418399 0.689072 0.100 Uiso 0.670(9) 1 calc R U P C 1
H50B H 0.650057 0.280629 0.717743 0.100 Uiso 0.670(9) 1 calc R U P C 1
C51 C 0.7002(3) 0.2961(19) 0.7344(5) 0.157(6) Uani 0.670(9) 1 d D U P C 1
H51A H 0.702613 0.363416 0.765877 0.188 Uiso 0.670(9) 1 calc R U P C 1
H51B H 0.703124 0.193897 0.748593 0.188 Uiso 0.670(9) 1 calc R U P C 1
C52 C 0.7266(3) 0.330(2) 0.7064(5) 0.171(6) Uani 0.670(9) 1 d D U P C 1
H52A H 0.722550 0.427330 0.688440 0.205 Uiso 0.670(9) 1 calc R U P C 1
H52B H 0.726524 0.254329 0.678152 0.205 Uiso 0.670(9) 1 calc R U P C 1
C53 C 0.7606(4) 0.329(3) 0.7503(7) 0.221(11) Uani 0.670(9) 1 d D U P C 1
H53A H 0.778316 0.351198 0.732722 0.332 Uiso 0.670(9) 1 calc R U P C 1
H53B H 0.760505 0.404562 0.777916 0.332 Uiso 0.670(9) 1 calc R U P C 1
H53C H 0.764465 0.232167 0.767664 0.332 Uiso 0.670(9) 1 calc R U P C 1
C49A C 0.6481(4) 0.209(3) 0.6686(7) 0.098(7) Uiso 0.330(9) 1 d D U P C 2
H49C H 0.656802 0.106734 0.672959 0.118 Uiso 0.330(9) 1 calc R U P C 2
H49D H 0.642182 0.236469 0.702548 0.118 Uiso 0.330(9) 1 calc R U P C 2
C50A C 0.6748(5) 0.313(3) 0.6597(9) 0.149(10) Uiso 0.330(9) 1 d D U P C 2
H50C H 0.677933 0.294950 0.622958 0.179 Uiso 0.330(9) 1 calc R U P C 2
H50D H 0.666938 0.416021 0.660433 0.179 Uiso 0.330(9) 1 calc R U P C 2
C51A C 0.7080(4) 0.297(3) 0.7018(11) 0.117(9) Uiso 0.330(9) 1 d D U P C 2
H51C H 0.725386 0.297953 0.681991 0.140 Uiso 0.330(9) 1 calc R U P C 2
H51D H 0.708457 0.198778 0.718776 0.140 Uiso 0.330(9) 1 calc R U P C 2
C52A C 0.7177(5) 0.411(3) 0.7481(9) 0.113(7) Uiso 0.330(9) 1 d D U P C 2
H52C H 0.707447 0.385254 0.777803 0.135 Uiso 0.330(9) 1 calc R U P C 2
H52D H 0.709758 0.510399 0.734261 0.135 Uiso 0.330(9) 1 calc R U P C 2
C53A C 0.7560(5) 0.413(4) 0.7704(15) 0.167(16) Uiso 0.330(9) 1 d D U P C 2
H53D H 0.762508 0.485069 0.799951 0.251 Uiso 0.330(9) 1 calc R U P C 2
H53E H 0.763736 0.314562 0.784303 0.251 Uiso 0.330(9) 1 calc R U P C 2
H53F H 0.766040 0.439340 0.740890 0.251 Uiso 0.330(9) 1 calc R U P C 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
N8 Co1 N38 176.45(13) . .
N8 Co1 N31 95.75(13) . .
N38 Co1 N31 81.69(14) . .
N8 Co1 N1 81.80(12) . .
N38 Co1 N1 95.68(13) . .
N31 Co1 N1 89.65(13) . .
N8 Co1 S10 85.59(9) . .
N38 Co1 S10 96.85(9) . .
N31 Co1 S10 89.98(10) . .
N1 Co1 S10 167.28(9) . .
N8 Co1 S40 97.14(9) . .
N38 Co1 S40 85.40(10) . .
N31 Co1 S40 167.08(10) . .
N1 Co1 S40 91.32(9) . .
S10 Co1 S40 91.87(4) . .
O4 Cl1 O3 107.5(8) . .
O4 Cl1 O2 119.4(7) . .
O3 Cl1 O2 110.1(5) . .
O4 Cl1 O1 105.3(6) . .
O3 Cl1 O1 108.7(7) . .
O2 Cl1 O1 105.5(6) . .
O4A Cl1A O3A 112.2(9) . .
O4A Cl1A O1A 113.8(7) . .
O3A Cl1A O1A 123.0(9) . .
O4A Cl1A O2A 106.6(8) . .
O3A Cl1A O2A 99.9(7) . .
O1A Cl1A O2A 97.4(7) . .
C10 S10 Co1 95.53(13) . .
C40 S40 Co1 95.36(14) . .
C5 N1 N2 106.7(3) . .
C5 N1 Co1 114.0(2) . .
N2 N1 Co1 138.4(2) . .
N1 N2 C3 110.7(3) . .
N1 N2 H2 121(3) . .
C3 N2 H2 128(3) . .
C7 N8 N9 119.3(3) . .
C7 N8 Co1 116.5(2) . .
N9 N8 Co1 124.0(2) . .
C10 N9 N8 111.2(3) . .
C10 N11 C18 121.1(3) . .
C10 N11 C12 121.7(3) . .
C18 N11 C12 117.0(3) . .
C35 N31 N32 107.2(3) . .
C35 N31 Co1 113.9(3) . .
N32 N31 Co1 138.9(3) . .
N31 N32 C33 110.2(4) . .
N31 N32 H32 122(3) . .
C33 N32 H32 127(3) . .
C37 N38 N39 119.5(3) . .
C37 N38 Co1 116.7(3) . .
N39 N38 Co1 123.7(2) . .
C40 N39 N38 112.1(3) . .
C40 N41 C48 123.0(4) . .
C40 N41 C42 119.0(4) . .
C48 N41 C42 118.0(3) . .
N2 C3 C4 107.6(3) . .
N2 C3 C6 120.4(4) . .
C4 C3 C6 132.0(4) . .
C3 C4 C5 105.6(3) . .
C3 C4 H4 127.2 . .
C5 C4 H4 127.2 . .
N1 C5 C4 109.4(3) . .
N1 C5 C7 113.2(3) . .
C4 C5 C7 137.4(4) . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N8 C7 C5 114.2(3) . .
N8 C7 H7 122.9 . .
C5 C7 H7 122.9 . .
N9 C10 N11 118.2(3) . .
N9 C10 S10 123.7(3) . .
N11 C10 S10 118.1(3) . .
N11 C12 C13 111.9(4) . .
N11 C12 H12A 109.2 . .
C13 C12 H12A 109.2 . .
N11 C12 H12B 109.2 . .
C13 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C14 C13 C12 113.1(4) . .
C14 C13 H13A 109.0 . .
C12 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C13 C14 C15 112.7(5) . .
C13 C14 H14A 109.1 . .
C15 C14 H14A 109.1 . .
C13 C14 H14B 109.1 . .
C15 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C16 C15 C14 112.9(5) . .
C16 C15 H15A 109.0 . .
C14 C15 H15A 109.0 . .
C16 C15 H15B 109.0 . .
C14 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C17 C16 C15 110.6(7) . .
C17 C16 H16A 109.5 . .
C15 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N11 C18 C19 114.7(3) . .
N11 C18 H18A 108.6 . .
C19 C18 H18A 108.6 . .
N11 C18 H18B 108.6 . .
C19 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
C20 C19 C18 111.7(3) . .
C20 C19 H19A 109.3 . .
C18 C19 H19A 109.3 . .
C20 C19 H19B 109.3 . .
C18 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
C19 C20 C21 114.3(3) . .
C19 C20 H20A 108.7 . .
C21 C20 H20A 108.7 . .
C19 C20 H20B 108.7 . .
C21 C20 H20B 108.7 . .
H20A C20 H20B 107.6 . .
C22 C21 C20 113.2(4) . .
C22 C21 H21A 108.9 . .
C20 C21 H21A 108.9 . .
C22 C21 H21B 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.8 . .
C21 C22 C23 113.4(4) . .
C21 C22 H22A 108.9 . .
C23 C22 H22A 108.9 . .
C21 C22 H22B 108.9 . .
C23 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N32 C33 C34 107.7(4) . .
N32 C33 C36 120.4(5) . .
C34 C33 C36 131.8(5) . .
C33 C34 C35 105.4(4) . .
C33 C34 H34 127.3 . .
C35 C34 H34 127.3 . .
N31 C35 C34 109.4(4) . .
N31 C35 C37 113.9(3) . .
C34 C35 C37 136.7(4) . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N38 C37 C35 113.9(3) . .
N38 C37 H37 123.1 . .
C35 C37 H37 123.1 . .
N39 C40 N41 117.5(3) . .
N39 C40 S40 123.2(3) . .
N41 C40 S40 119.3(3) . .
N41 C42 C43 112.4(3) . .
N41 C42 H42A 109.1 . .
C43 C42 H42A 109.1 . .
N41 C42 H42B 109.1 . .
C43 C42 H42B 109.1 . .
H42A C42 H42B 107.8 . .
C44 C43 C42 112.3(4) . .
C44 C43 H43A 109.1 . .
C42 C43 H43A 109.1 . .
C44 C43 H43B 109.1 . .
C42 C43 H43B 109.1 . .
H43A C43 H43B 107.9 . .
C43 C44 C45 113.5(4) . .
C43 C44 H44A 108.9 . .
C45 C44 H44A 108.9 . .
C43 C44 H44B 108.9 . .
C45 C44 H44B 108.9 . .
H44A C44 H44B 107.7 . .
C46 C45 C44 114.8(4) . .
C46 C45 H45A 108.6 . .
C44 C45 H45A 108.6 . .
C46 C45 H45B 108.6 . .
C44 C45 H45B 108.6 . .
H45A C45 H45B 107.5 . .
C45 C46 C47 113.6(4) . .
C45 C46 H46A 108.8 . .
C47 C46 H46A 108.8 . .
C45 C46 H46B 108.8 . .
C47 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N41 C48 C49A 130.9(11) . .
N41 C48 C49 109.4(4) . .
N41 C48 H48A 109.8 . .
C49 C48 H48A 109.8 . .
N41 C48 H48B 109.8 . .
C49 C48 H48B 109.8 . .
H48A C48 H48B 108.2 . .
N41 C48 H48C 104.5 . .
C49A C48 H48C 104.5 . .
N41 C48 H48D 104.5 . .
C49A C48 H48D 104.5 . .
H48C C48 H48D 105.7 . .
C50 C49 C48 108.8(6) . .
C50 C49 H49A 109.9 . .
C48 C49 H49A 109.9 . .
C50 C49 H49B 109.9 . .
C48 C49 H49B 109.9 . .
H49A C49 H49B 108.3 . .
C51 C50 C49 118.9(7) . .
C51 C50 H50A 107.6 . .
C49 C50 H50A 107.6 . .
C51 C50 H50B 107.6 . .
C49 C50 H50B 107.6 . .
H50A C50 H50B 107.0 . .
C52 C51 C50 112.6(10) . .
C52 C51 H51A 109.1 . .
C50 C51 H51A 109.1 . .
C52 C51 H51B 109.1 . .
C50 C51 H51B 109.1 . .
H51A C51 H51B 107.8 . .
C51 C52 C53 108.2(10) . .
C51 C52 H52A 110.1 . .
C53 C52 H52A 110.1 . .
C51 C52 H52B 110.1 . .
C53 C52 H52B 110.1 . .
H52A C52 H52B 108.4 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C48 C49A C50A 111.1(11) . .
C48 C49A H49C 109.4 . .
C50A C49A H49C 109.4 . .
C48 C49A H49D 109.4 . .
C50A C49A H49D 109.4 . .
H49C C49A H49D 108.0 . .
C51A C50A C49A 114.0(13) . .
C51A C50A H50C 108.8 . .
C49A C50A H50C 108.8 . .
C51A C50A H50D 108.8 . .
C49A C50A H50D 108.8 . .
H50C C50A H50D 107.7 . .
C50A C51A C52A 118.9(15) . .
C50A C51A H51C 107.6 . .
C52A C51A H51C 107.6 . .
C50A C51A H51D 107.6 . .
C52A C51A H51D 107.6 . .
H51C C51A H51D 107.0 . .
C51A C52A C53A 108.9(13) . .
C51A C52A H52C 109.9 . .
C53A C52A H52C 109.9 . .
C51A C52A H52D 109.9 . .
C53A C52A H52D 109.9 . .
H52C C52A H52D 108.3 . .
C52A C53A H53D 109.5 . .
C52A C53A H53E 109.5 . .
H53D C53A H53E 109.5 . .
C52A C53A H53F 109.5 . .
H53D C53A H53F 109.5 . .
H53E C53A H53F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N8 1.899(3) .
Co1 N38 1.902(3) .
Co1 N31 1.935(3) .
Co1 N1 1.936(3) .
Co1 S10 2.2057(11) .
Co1 S40 2.2182(11) .
Cl1 O4 1.344(8) .
Cl1 O3 1.348(7) .
Cl1 O2 1.386(7) .
Cl1 O1 1.453(8) .
Cl1A O4A 1.398(10) .
Cl1A O3A 1.409(11) .
Cl1A O1A 1.459(10) .
Cl1A O2A 1.506(11) .
S10 C10 1.741(4) .
S40 C40 1.747(4) .
N1 C5 1.342(5) .
N1 N2 1.344(4) .
N2 C3 1.345(5) .
N2 H2 0.935(19) .
N8 C7 1.299(4) .
N8 N9 1.377(4) .
N9 C10 1.331(5) .
N11 C10 1.342(5) .
N11 C18 1.457(5) .
N11 C12 1.467(5) .
N31 C35 1.332(5) .
N31 N32 1.339(4) .
N32 C33 1.353(6) .
N32 H32 0.972(19) .
N38 C37 1.292(5) .
N38 N39 1.374(4) .
N39 C40 1.321(5) .
N41 C40 1.346(5) .
N41 C48 1.448(6) .
N41 C42 1.472(5) .
C3 C4 1.373(5) .
C3 C6 1.491(5) .
C4 C5 1.397(5) .
C4 H4 0.9500 .
C5 C7 1.448(5) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7 0.9500 .
C12 C13 1.519(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.506(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.513(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.511(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.455(10) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.514(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.514(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.516(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.507(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.517(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C33 C34 1.363(7) .
C33 C36 1.501(6) .
C34 C35 1.402(6) .
C34 H34 0.9500 .
C35 C37 1.447(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37 0.9500 .
C42 C43 1.526(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.508(6) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.512(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.501(6) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.521(6) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49A 1.504(9) .
C48 C49 1.603(7) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 H48C 0.9900 .
C48 H48D 0.9900 .
C49 C50 1.538(7) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.502(8) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.496(9) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.560(9) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C49A C50A 1.527(10) .
C49A H49C 0.9900 .
C49A H49D 0.9900 .
C50A C51A 1.520(10) .
C50A H50C 0.9900 .
C50A H50D 0.9900 .
C51A C52A 1.539(10) .
C51A H51C 0.9900 .
C51A H51D 0.9900 .
C52A C53A 1.554(10) .
C52A H52C 0.9900 .
C52A H52D 0.9900 .
C53A H53D 0.9800 .
C53A H53E 0.9800 .
C53A H53F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O1A 0.935(19) 2.19(3) 3.037(10) 151(4) . yes
N2 H2 O62 0.935(19) 1.93(3) 2.792(7) 152(4) . yes
N32 H32 O61 0.972(19) 1.85(2) 2.810(5) 171(4) . yes
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
C5 N1 N2 C3 -0.6(4) . . . .
Co1 N1 N2 C3 -168.8(3) . . . .
N31 Co1 N8 C7 86.3(3) . . . .
N1 Co1 N8 C7 -2.5(3) . . . .
S10 Co1 N8 C7 175.9(3) . . . .
S40 Co1 N8 C7 -92.8(3) . . . .
N31 Co1 N8 N9 -89.3(3) . . . .
N1 Co1 N8 N9 -178.1(3) . . . .
S10 Co1 N8 N9 0.3(2) . . . .
S40 Co1 N8 N9 91.6(3) . . . .
C7 N8 N9 C10 -174.3(3) . . . .
Co1 N8 N9 C10 1.2(4) . . . .
C35 N31 N32 C33 1.1(4) . . . .
Co1 N31 N32 C33 176.9(3) . . . .
C37 N38 N39 C40 -175.6(3) . . . .
Co1 N38 N39 C40 -0.1(4) . . . .
N1 N2 C3 C4 0.3(4) . . . .
N1 N2 C3 C6 178.8(3) . . . .
N2 C3 C4 C5 0.1(4) . . . .
C6 C3 C4 C5 -178.1(4) . . . .
N2 N1 C5 C4 0.7(4) . . . .
Co1 N1 C5 C4 172.1(2) . . . .
N2 N1 C5 C7 -176.7(3) . . . .
Co1 N1 C5 C7 -5.2(4) . . . .
C3 C4 C5 N1 -0.5(4) . . . .
C3 C4 C5 C7 175.9(4) . . . .
N9 N8 C7 C5 176.1(3) . . . .
Co1 N8 C7 C5 0.3(4) . . . .
N1 C5 C7 N8 3.2(5) . . . .
C4 C5 C7 N8 -173.0(4) . . . .
N8 N9 C10 N11 178.4(3) . . . .
N8 N9 C10 S10 -2.6(4) . . . .
C18 N11 C10 N9 -172.6(3) . . . .
C12 N11 C10 N9 1.5(6) . . . .
C18 N11 C10 S10 8.3(5) . . . .
C12 N11 C10 S10 -177.6(3) . . . .
Co1 S10 C10 N9 2.5(3) . . . .
Co1 S10 C10 N11 -178.5(3) . . . .
C10 N11 C12 C13 -96.1(5) . . . .
C18 N11 C12 C13 78.2(5) . . . .
N11 C12 C13 C14 -166.9(4) . . . .
C12 C13 C14 C15 175.9(4) . . . .
C13 C14 C15 C16 172.4(5) . . . .
C14 C15 C16 C17 -174.9(6) . . . .
C10 N11 C18 C19 -88.7(5) . . . .
C12 N11 C18 C19 97.0(4) . . . .
N11 C18 C19 C20 173.1(3) . . . .
C18 C19 C20 C21 -179.4(3) . . . .
C19 C20 C21 C22 173.5(3) . . . .
C20 C21 C22 C23 -177.4(4) . . . .
N31 N32 C33 C34 -0.6(5) . . . .
N31 N32 C33 C36 -179.5(4) . . . .
N32 C33 C34 C35 -0.1(5) . . . .
C36 C33 C34 C35 178.7(5) . . . .
N32 N31 C35 C34 -1.1(4) . . . .
Co1 N31 C35 C34 -178.1(3) . . . .
N32 N31 C35 C37 177.7(3) . . . .
Co1 N31 C35 C37 0.7(4) . . . .
C33 C34 C35 N31 0.7(5) . . . .
C33 C34 C35 C37 -177.7(5) . . . .
N39 N38 C37 C35 178.1(3) . . . .
Co1 N38 C37 C35 2.3(4) . . . .
N31 C35 C37 N38 -1.9(5) . . . .
C34 C35 C37 N38 176.5(4) . . . .
N38 N39 C40 N41 176.4(3) . . . .
N38 N39 C40 S40 -3.7(4) . . . .
C48 N41 C40 N39 -178.3(4) . . . .
C42 N41 C40 N39 0.6(5) . . . .
C48 N41 C40 S40 1.7(6) . . . .
C42 N41 C40 S40 -179.3(3) . . . .
Co1 S40 C40 N39 4.8(3) . . . .
Co1 S40 C40 N41 -175.2(3) . . . .
C40 N41 C42 C43 84.2(5) . . . .
C48 N41 C42 C43 -96.8(5) . . . .
N41 C42 C43 C44 -173.1(4) . . . .
C42 C43 C44 C45 -179.2(4) . . . .
C43 C44 C45 C46 66.8(5) . . . .
C44 C45 C46 C47 177.1(4) . . . .
C40 N41 C48 C49A -125.0(10) . . . .
C42 N41 C48 C49A 56.0(11) . . . .
C40 N41 C48 C49 -96.8(6) . . . .
C42 N41 C48 C49 84.2(5) . . . .
N41 C48 C49 C50 -178.7(6) . . . .
C48 C49 C50 C51 159.4(9) . . . .
C49 C50 C51 C52 53.2(17) . . . .
C50 C51 C52 C53 172.9(14) . . . .
N41 C48 C49A C50A 87(2) . . . .
C48 C49A C50A C51A -171.7(17) . . . .
C49A C50A C51A C52A -102(3) . . . .
C50A C51A C52A C53A -157(2) . . . .
