# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sjp-co-p11-ncs
_database_code_depnum_ccdc_archive 'CCDC 2290443'
loop_
_audit_author_name
_audit_author_address
'Chandra Shekhar Purohit'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2024-07-21 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
;
_audit_creation_date             2024-07-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C32 H30 Co N4 O6 S2), 2[H2O]'
_chemical_formula_sum            'C128 H124 Co4 N16 O25 S8'
_chemical_formula_weight         2778.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co Cl S'
_chemical_oxdiff_usercomment     'DEEP RED NEEDLE'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.0342(3)
_cell_length_b                   12.2099(2)
_cell_length_c                   37.0604(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.604(2)
_cell_angle_gamma                90
_cell_volume                     6294.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11227
_cell_measurement_temperature    250.49
_cell_measurement_theta_max      77.2390
_cell_measurement_theta_min      3.8040
_shelx_estimated_absorpt_T_max   0.414
_shelx_estimated_absorpt_T_min   0.230
_exptl_absorpt_coefficient_mu    5.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2880
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            25376
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.103
_diffrn_reflns_theta_min         3.815
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.49
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9708
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -21.00   0.50    2.00    --  -38.50 -68.00-122.00  160
  2  ω    -56.00  25.00   0.50    2.00    --  -38.50  68.00  11.00  162
  3  ω     32.00 112.00   0.50    2.00    --   49.06  68.00  11.00  160
  4  ω    -14.00  67.00   0.50    2.00    --   49.06 -68.00-122.00  162
  5  ω     44.00 124.00   0.50    4.00    --  106.83 -68.00-122.00  160
  6  ω     90.00 170.00   0.50    4.00    --  106.83  68.00  11.00  160
  7  ω   -105.00 -35.00   0.50    2.00    --  -38.50 -38.00  30.00  140
  8  ω    -42.00  28.00   0.50    2.00    --  -38.50  38.00-180.00  140
  9  ω     46.00 115.00   0.50    2.00    --   49.06  38.00 150.00  138
 10  ω    104.00 166.00   0.50    4.00    --  106.83  77.00-120.00  124
 11  ω     76.00 103.00   0.50    4.00    --  106.83 -15.00-120.00   54
 12  ω     45.00 106.00   0.50    4.00    --  106.83-125.00  90.00  122
 13  ω     44.00 100.00   0.50    4.00    --  106.83-125.00-120.00  112
 14  ω     41.00 105.00   0.50    4.00    --  106.83 -94.00 120.00  128
 15  ω     51.00 111.00   0.50    4.00    --  106.83-125.00 -60.00  120
 16  ω    115.00 166.00   0.50    4.00    --  106.83  45.00 120.00  102
 17  ω     94.00 170.00   0.50    4.00    --  106.83  61.00  30.00  152
 18  ω     98.00 169.00   0.50    4.00    --  106.83 125.00 -60.00  142
 19  ω     66.00  91.00   0.50    4.00    --  106.83 -94.00-150.00   50
 20  ω    141.00 168.00   0.50    4.00    --  106.83  77.00  60.00   54
 21  ω     98.00 170.00   0.50    4.00    --  106.83 125.00-150.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0221247000
_diffrn_orient_matrix_UB_12      0.1118613000
_diffrn_orient_matrix_UB_13      -0.0184500000
_diffrn_orient_matrix_UB_21      -0.0724589000
_diffrn_orient_matrix_UB_22      0.0247453000
_diffrn_orient_matrix_UB_23      0.0267113000
_diffrn_orient_matrix_UB_31      0.0807860000
_diffrn_orient_matrix_UB_32      0.0528929000
_diffrn_orient_matrix_UB_33      0.0265434000
_diffrn_oxdiff_ac3_digest_hkl    415a637b25b077e306817d296f994796778069
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5035
_reflns_number_total             6530
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.060
_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)+(0.1302P)²+6.2177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O7(0.25) H7A(0.5) H7B(0.5)
3.a Free rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.38945(4) 0.86577(5) 0.36712(2) 0.02367(19) Uani 1 1 d . . . . .
S1 S 0.10524(7) 0.64242(8) 0.35359(3) 0.0320(2) Uani 1 1 d . . . . .
S2 S 0.30196(9) 1.20372(9) 0.41736(3) 0.0439(3) Uani 1 1 d . . . . .
O1 O 0.3846(2) 0.5901(2) 0.44001(7) 0.0308(6) Uani 1 1 d . . . . .
O2 O 0.46173(19) 0.8319(2) 0.41602(7) 0.0271(6) Uani 1 1 d . . . . .
O3 O 0.5267(2) 0.9739(2) 0.37275(7) 0.0281(6) Uani 1 1 d . . . . .
O4 O 0.2158(2) 1.0838(2) 0.29113(8) 0.0298(6) Uani 1 1 d . . . . .
O5 O 0.38753(19) 0.8772(2) 0.31220(7) 0.0251(6) Uani 1 1 d . . . . .
O6 O 0.4830(2) 0.7214(2) 0.34900(7) 0.0286(6) Uani 1 1 d . . . . .
N1 N 0.4629(2) 0.7483(3) 0.47954(9) 0.0266(7) Uani 1 1 d . . . . .
H1 H 0.439948 0.753386 0.456615 0.032 Uiso 1 1 calc R U . . .
N2 N 0.2997(2) 0.9518(2) 0.25049(8) 0.0238(6) Uani 1 1 d . . . . .
H2 H 0.319102 0.961574 0.273551 0.029 Uiso 1 1 calc R U . . .
N3 N 0.2781(3) 0.7591(3) 0.36505(9) 0.0315(7) Uani 1 1 d . . . . .
N4 N 0.3277(2) 1.0068(3) 0.38127(10) 0.0327(8) Uani 1 1 d . . . . .
C1 C 0.5372(4) 1.0668(4) 0.35005(12) 0.0392(10) Uani 1 1 d . . . . .
H1A H 0.514360 1.131906 0.361222 0.059 Uiso 1 1 calc R U . . .
H1B H 0.499847 1.055483 0.326389 0.059 Uiso 1 1 calc R U . . .
H1C H 0.604399 1.075983 0.347156 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5603(3) 0.9861(3) 0.40897(10) 0.0244(7) Uani 1 1 d . . . . .
C3 C 0.6229(3) 1.0647(3) 0.42384(11) 0.0284(8) Uani 1 1 d . . . . .
H3 H 0.645039 1.118709 0.408914 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6543(3) 1.0646(3) 0.46176(12) 0.0323(9) Uani 1 1 d . . . . .
H4 H 0.697614 1.118607 0.471843 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6224(3) 0.9869(3) 0.48388(11) 0.0317(9) Uani 1 1 d . . . . .
H5 H 0.644132 0.987234 0.508989 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5558(3) 0.9053(3) 0.46871(10) 0.0267(8) Uani 1 1 d . . . . .
C7 C 0.5230(3) 0.9051(3) 0.43100(11) 0.0258(8) Uani 1 1 d . . . . .
C8 C 0.5235(3) 0.8250(3) 0.49214(10) 0.0275(8) Uani 1 1 d . . . . .
H8 H 0.546042 0.827181 0.517172 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4300(3) 0.6582(3) 0.49847(11) 0.0290(8) Uani 1 1 d . . . . .
C10 C 0.4377(3) 0.6522(4) 0.53629(11) 0.0318(9) Uani 1 1 d . . . . .
H10 H 0.461864 0.711656 0.550832 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4088(3) 0.5563(4) 0.55211(12) 0.0349(9) Uani 1 1 d . . . . .
H11 H 0.412571 0.550746 0.577559 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3743(3) 0.4689(4) 0.53013(11) 0.0333(9) Uani 1 1 d . . . . .
H12 H 0.357263 0.403534 0.541034 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3646(3) 0.4760(3) 0.49272(12) 0.0320(9) Uani 1 1 d . . . . .
H13 H 0.339849 0.416567 0.478290 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3914(3) 0.5711(3) 0.47659(10) 0.0275(8) Uani 1 1 d . . . . .
C15 C 0.3428(3) 0.5074(4) 0.41596(12) 0.0346(9) Uani 1 1 d . . . . .
H15A H 0.278952 0.490199 0.421657 0.052 Uiso 1 1 calc R U . . .
H15B H 0.382495 0.442149 0.418742 0.052 Uiso 1 1 calc R U . . .
H15C H 0.338347 0.533374 0.391056 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5385(3) 0.6404(3) 0.37058(12) 0.0361(10) Uani 1 1 d . . . . .
H16A H 0.505447 0.570497 0.367918 0.054 Uiso 1 1 calc R U . . .
H16B H 0.546285 0.662379 0.395954 0.054 Uiso 1 1 calc R U . . .
H16C H 0.601125 0.633588 0.362465 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4606(3) 0.7013(3) 0.31281(10) 0.0235(7) Uani 1 1 d . . . . .
C18 C 0.4851(3) 0.6102(3) 0.29424(11) 0.0247(7) Uani 1 1 d . . . . .
H18 H 0.520049 0.553391 0.306957 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4582(3) 0.6011(3) 0.25626(11) 0.0284(8) Uani 1 1 d . . . . .
H19 H 0.475773 0.538872 0.243765 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4068(3) 0.6830(3) 0.23781(11) 0.0258(8) Uani 1 1 d . . . . .
H20 H 0.387913 0.676220 0.212609 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3813(3) 0.7790(3) 0.25635(10) 0.0241(8) Uani 1 1 d . . . . .
C22 C 0.4083(2) 0.7902(3) 0.29441(10) 0.0225(7) Uani 1 1 d . . . . .
C23 C 0.3264(3) 0.8611(3) 0.23623(10) 0.0241(7) Uani 1 1 d . . . . .
H23 H 0.308220 0.849558 0.211184 0.029 Uiso 1 1 calc R U . . .
C24 C 0.2426(3) 1.0363(3) 0.23251(10) 0.0246(7) Uani 1 1 d . . . . .
C25 C 0.2290(3) 1.0489(3) 0.19520(11) 0.0300(8) Uani 1 1 d . . . . .
H25 H 0.260428 1.002289 0.180383 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1683(3) 1.1315(3) 0.17969(12) 0.0335(9) Uani 1 1 d . . . . .
H26 H 0.158992 1.141401 0.154317 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1220(3) 1.1985(3) 0.20176(12) 0.0342(9) Uani 1 1 d . . . . .
H27 H 0.080217 1.253262 0.191152 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1358(3) 1.1867(3) 0.23933(12) 0.0321(9) Uani 1 1 d . . . . .
H28 H 0.104342 1.233644 0.254014 0.038 Uiso 1 1 calc R U . . .
C29 C 0.1962(3) 1.1054(3) 0.25501(11) 0.0263(8) Uani 1 1 d . . . . .
C30 C 0.1644(3) 1.1445(4) 0.31528(13) 0.0363(10) Uani 1 1 d . . . . .
H30A H 0.184370 1.120862 0.340111 0.054 Uiso 1 1 calc R U . . .
H30B H 0.095945 1.131926 0.308998 0.054 Uiso 1 1 calc R U . . .
H30C H 0.177923 1.221965 0.313115 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2061(3) 0.7095(3) 0.36067(10) 0.0258(8) Uani 1 1 d . . . . .
C32 C 0.3176(3) 1.0878(3) 0.39652(11) 0.0307(8) Uani 1 1 d . . . . .
O7 O 0.250000 0.2495(8) 0.500000 0.052(3) Uani 0.5 2 d GS T P . .
H7A H 0.195962 0.244859 0.508451 0.079 Uiso 0.5 1 d G U P . .
H7B H 0.246089 0.201560 0.482860 0.079 Uiso 0.5 1 d G U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 1.999(3) . ?
Co1 O3 2.322(3) . ?
Co1 O5 2.037(3) . ?
Co1 O6 2.349(3) . ?
Co1 N3 2.028(4) . ?
Co1 N4 2.028(3) . ?
S1 C31 1.626(4) . ?
S2 C32 1.640(4) . ?
O1 C14 1.366(4) . ?
O1 C15 1.422(5) . ?
O2 C7 1.312(5) . ?
O3 C1 1.431(5) . ?
O3 C2 1.371(4) . ?
O4 C29 1.356(5) . ?
O4 C30 1.429(5) . ?
O5 C22 1.303(4) . ?
O6 C16 1.435(4) . ?
O6 C17 1.359(4) . ?
N1 H1 0.8700 . ?
N1 C8 1.309(5) . ?
N1 C9 1.415(5) . ?
N2 H2 0.8700 . ?
N2 C23 1.304(5) . ?
N2 C24 1.418(5) . ?
N3 C31 1.170(5) . ?
N4 C32 1.158(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.367(5) . ?
C2 C7 1.425(5) . ?
C3 H3 0.9400 . ?
C3 C4 1.416(6) . ?
C4 H4 0.9400 . ?
C4 C5 1.367(6) . ?
C5 H5 0.9400 . ?
C5 C6 1.430(6) . ?
C6 C7 1.412(5) . ?
C6 C8 1.423(5) . ?
C8 H8 0.9400 . ?
C9 C10 1.393(6) . ?
C9 C14 1.402(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.394(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.390(6) . ?
C12 H12 0.9400 . ?
C12 C13 1.378(6) . ?
C13 H13 0.9400 . ?
C13 C14 1.381(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.375(5) . ?
C17 C22 1.431(5) . ?
C18 H18 0.9400 . ?
C18 C19 1.412(5) . ?
C19 H19 0.9400 . ?
C19 C20 1.363(6) . ?
C20 H20 0.9400 . ?
C20 C21 1.428(5) . ?
C21 C22 1.418(5) . ?
C21 C23 1.415(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.379(5) . ?
C24 C29 1.405(5) . ?
C25 H25 0.9400 . ?
C25 C26 1.394(5) . ?
C26 H26 0.9400 . ?
C26 C27 1.380(6) . ?
C27 H27 0.9400 . ?
C27 C28 1.388(6) . ?
C28 H28 0.9400 . ?
C28 C29 1.382(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
O7 H7A 0.8599 . ?
O7 H7A 0.860(16) 2_556 ?
O7 H7B 0.86(14) 2_556 ?
O7 H7B 0.8604 . ?

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
O2 Co1 O3 73.78(10) . . ?
O2 Co1 O5 149.09(11) . . ?
O2 Co1 O6 82.43(10) . . ?
O2 Co1 N3 101.39(13) . . ?
O2 Co1 N4 97.12(13) . . ?
O3 Co1 O6 87.93(10) . . ?
O5 Co1 O3 87.25(10) . . ?
O5 Co1 O6 72.51(10) . . ?
N3 Co1 O3 174.04(12) . . ?
N3 Co1 O5 95.62(12) . . ?
N3 Co1 O6 87.96(12) . . ?
N4 Co1 O3 82.64(12) . . ?
N4 Co1 O5 104.54(13) . . ?
N4 Co1 O6 170.28(13) . . ?
N4 Co1 N3 101.62(14) . . ?
C14 O1 C15 118.0(3) . . ?
C7 O2 Co1 117.9(2) . . ?
C1 O3 Co1 123.1(2) . . ?
C2 O3 Co1 108.9(2) . . ?
C2 O3 C1 116.2(3) . . ?
C29 O4 C30 117.7(3) . . ?
C22 O5 Co1 118.4(2) . . ?
C16 O6 Co1 129.8(2) . . ?
C17 O6 Co1 110.6(2) . . ?
C17 O6 C16 117.6(3) . . ?
C8 N1 H1 115.9 . . ?
C8 N1 C9 128.2(3) . . ?
C9 N1 H1 115.9 . . ?
C23 N2 H2 116.5 . . ?
C23 N2 C24 127.1(3) . . ?
C24 N2 H2 116.5 . . ?
C31 N3 Co1 169.8(3) . . ?
C32 N4 Co1 159.5(3) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C7 112.4(3) . . ?
C3 C2 O3 126.2(4) . . ?
C3 C2 C7 121.4(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 C8 121.0(4) . . ?
C8 C6 C5 119.0(4) . . ?
O2 C7 C2 120.0(3) . . ?
O2 C7 C6 121.9(4) . . ?
C6 C7 C2 118.0(3) . . ?
N1 C8 C6 121.3(4) . . ?
N1 C8 H8 119.4 . . ?
C6 C8 H8 119.4 . . ?
C10 C9 N1 123.5(4) . . ?
C10 C9 C14 121.0(4) . . ?
C14 C9 N1 115.4(3) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(4) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
O1 C14 C9 114.6(3) . . ?
O1 C14 C13 125.8(4) . . ?
C13 C14 C9 119.6(4) . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 C18 126.9(3) . . ?
O6 C17 C22 111.7(3) . . ?
C18 C17 C22 121.4(3) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(4) . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C23 C21 C20 118.8(3) . . ?
C23 C21 C22 120.8(3) . . ?
O5 C22 C17 120.8(3) . . ?
O5 C22 C21 122.2(3) . . ?
C21 C22 C17 117.0(3) . . ?
N2 C23 C21 123.6(4) . . ?
N2 C23 H23 118.2 . . ?
C21 C23 H23 118.2 . . ?
C25 C24 N2 123.1(3) . . ?
C25 C24 C29 121.0(3) . . ?
C29 C24 N2 115.8(3) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
O4 C29 C24 114.8(3) . . ?
O4 C29 C28 126.0(4) . . ?
C28 C29 C24 119.2(4) . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 S1 178.5(4) . . ?
N4 C32 S2 178.8(4) . . ?
H7A O7 H7A 172.4 . 2_556 ?
H7A O7 H7B 104.5 . . ?
H7A O7 H7B 70.1 . 2_556 ?
H7A O7 H7B 104.5 2_556 2_556 ?
H7B O7 H7A 70.1 . 2_556 ?
H7B O7 H7B 94.2 . 2_556 ?

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 O2 C7 C2 -20.6(4) . . . . ?
Co1 O2 C7 C6 161.0(3) . . . . ?
Co1 O3 C2 C3 -161.9(3) . . . . ?
Co1 O3 C2 C7 18.6(4) . . . . ?
Co1 O5 C22 C17 -20.1(4) . . . . ?
Co1 O5 C22 C21 160.3(3) . . . . ?
Co1 O6 C17 C18 -165.5(3) . . . . ?
Co1 O6 C17 C22 16.3(4) . . . . ?
O3 C2 C3 C4 -177.5(3) . . . . ?
O3 C2 C7 O2 -1.6(5) . . . . ?
O3 C2 C7 C6 176.9(3) . . . . ?
O6 C17 C18 C19 -178.8(4) . . . . ?
O6 C17 C22 O5 0.0(5) . . . . ?
O6 C17 C22 C21 179.6(3) . . . . ?
N1 C9 C10 C11 -175.7(4) . . . . ?
N1 C9 C14 O1 -4.9(5) . . . . ?
N1 C9 C14 C13 174.8(4) . . . . ?
N2 C24 C25 C26 177.3(4) . . . . ?
N2 C24 C29 O4 2.3(5) . . . . ?
N2 C24 C29 C28 -177.2(3) . . . . ?
C1 O3 C2 C3 -17.7(6) . . . . ?
C1 O3 C2 C7 162.7(3) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C2 C7 O2 178.8(3) . . . . ?
C3 C2 C7 C6 -2.7(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C4 C5 C6 C8 179.9(4) . . . . ?
C5 C6 C7 O2 -179.7(3) . . . . ?
C5 C6 C7 C2 1.8(6) . . . . ?
C5 C6 C8 N1 -179.7(4) . . . . ?
C7 C2 C3 C4 2.0(6) . . . . ?
C7 C6 C8 N1 0.4(6) . . . . ?
C8 N1 C9 C10 17.8(6) . . . . ?
C8 N1 C9 C14 -159.9(4) . . . . ?
C8 C6 C7 O2 0.1(6) . . . . ?
C8 C6 C7 C2 -178.4(3) . . . . ?
C9 N1 C8 C6 174.4(4) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C10 C9 C14 O1 177.3(3) . . . . ?
C10 C9 C14 C13 -2.9(6) . . . . ?
C10 C11 C12 C13 -2.4(6) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C12 C13 C14 O1 -179.0(4) . . . . ?
C12 C13 C14 C9 1.3(6) . . . . ?
C14 C9 C10 C11 1.8(6) . . . . ?
C15 O1 C14 C9 -177.7(3) . . . . ?
C15 O1 C14 C13 2.6(6) . . . . ?
C16 O6 C17 C18 0.3(6) . . . . ?
C16 O6 C17 C22 -177.9(3) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C17 C22 O5 -178.3(3) . . . . ?
C18 C17 C22 C21 1.3(5) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C19 C20 C21 C23 -178.9(3) . . . . ?
C20 C21 C22 O5 179.0(3) . . . . ?
C20 C21 C22 C17 -0.6(5) . . . . ?
C20 C21 C23 N2 -179.7(3) . . . . ?
C22 C17 C18 C19 -0.7(6) . . . . ?
C22 C21 C23 N2 2.0(6) . . . . ?
C23 N2 C24 C25 -18.8(6) . . . . ?
C23 N2 C24 C29 158.6(4) . . . . ?
C23 C21 C22 O5 -2.7(5) . . . . ?
C23 C21 C22 C17 177.6(3) . . . . ?
C24 N2 C23 C21 -178.0(3) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C25 C24 C29 O4 179.9(3) . . . . ?
C25 C24 C29 C28 0.4(6) . . . . ?
C25 C26 C27 C28 1.1(6) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C27 C28 C29 O4 -179.4(4) . . . . ?
C27 C28 C29 C24 0.1(6) . . . . ?
C29 C24 C25 C26 -0.1(6) . . . . ?
C30 O4 C29 C24 -174.5(3) . . . . ?
C30 O4 C29 C28 5.0(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.169
_oxdiff_exptl_absorpt_empirical_full_min 0.505
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_csp-co-p11
_database_code_depnum_ccdc_archive 'CCDC 2290444'
loop_
_audit_author_name
_audit_author_address
'Chandra Shekhar Purohit'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2024-07-21 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
;
_audit_creation_date             2024-07-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H46 Co2 N3 O10, Cl O4'
_chemical_formula_sum            'C46 H46 Cl Co2 N3 O14'
_chemical_formula_weight         1018.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C184 H180 Cl4 Co8 N12 O56 '
_chemical_oxdiff_usercomment     'DARK RED BLOCKS'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.8373(5)
_cell_length_b                   19.2808(5)
_cell_length_c                   15.9078(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.330(4)
_cell_angle_gamma                90
_cell_volume                     4315.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23214
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.5220
_cell_measurement_theta_min      3.4760
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49383
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.504
_diffrn_reflns_theta_min         3.249
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  58.00   0.50    2.00    --    3.51-131.00  63.00   98
  2  ω     13.00  38.00   0.50    2.00    --    3.51-138.00-112.00   50
  3  ω     11.00  37.00   0.50    2.00    --    3.51 -99.00  90.00   52
  4  ω    -32.00  17.00   0.50    2.00    --    3.51 -77.00-180.00   98
  5  ω    -41.00  27.00   0.50    2.00    --    3.51 -77.00   0.00  136
  6  ω    -24.00  19.00   0.50    2.00    --   -4.14  77.00 150.00   86
  7  ω      3.00  30.00   0.50    2.00    --   -4.14 -99.00 -90.00   54
  8  ω     -5.00  21.00   0.50    2.00    --   -4.14  77.00 -60.00   52
  9  ω    -36.00  19.00   0.50    2.00    --   -4.14 -77.00-150.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304653000
_diffrn_orient_matrix_UB_12      0.0054136000
_diffrn_orient_matrix_UB_13      0.0209790000
_diffrn_orient_matrix_UB_21      -0.0034551000
_diffrn_orient_matrix_UB_22      -0.0363733000
_diffrn_orient_matrix_UB_23      0.0042895000
_diffrn_orient_matrix_UB_31      0.0400238000
_diffrn_orient_matrix_UB_32      0.0009496000
_diffrn_orient_matrix_UB_33      0.0454096000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8716
_reflns_number_total             10768
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         10768
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+1.5223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_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) groups
2. Restrained distances
 O10-H10
 0.85 with sigma of 0.01
 C46-H10
 1.89056 with sigma of 0.02
 Co2-H10
 2.660662 with sigma of 0.02
3. Others
 Sof(O13A)=1-FVAR(1)
 Sof(O13B)=FVAR(1)
 Fixed Sof: O14A(0.61) O14B(0.39)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10A), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
  C33(H33), C34(H34), C35(H35), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.48717(2) 0.32439(2) 0.80137(2) 0.01201(6) Uani 1 1 d . . . . .
Co2 Co 0.37628(2) 0.35790(2) 0.91627(2) 0.01164(6) Uani 1 1 d D . . . .
O1 O 0.73256(9) 0.34573(7) 1.09412(8) 0.0178(3) Uani 1 1 d . . . . .
O2 O 0.60278(8) 0.33588(6) 0.92153(8) 0.0149(2) Uani 1 1 d . . . . .
O3 O 0.37277(8) 0.32074(7) 0.65657(8) 0.0167(3) Uani 1 1 d . . . . .
O4 O 0.51167(9) 0.47039(6) 0.74667(9) 0.0176(3) Uani 1 1 d . . . . .
O5 O 0.41659(8) 0.40774(6) 0.82412(8) 0.0138(2) Uani 1 1 d . . . . .
O6 O 0.10604(9) 0.45470(7) 0.85931(10) 0.0231(3) Uani 1 1 d . . . . .
O7 O 0.52169(9) 0.20193(6) 0.81253(8) 0.0154(3) Uani 1 1 d . . . . .
O8 O 0.41395(8) 0.27438(6) 0.86219(8) 0.0121(2) Uani 1 1 d . . . . .
O9 O 0.34576(9) 0.42835(6) 1.01024(9) 0.0162(3) Uani 1 1 d . . . . .
O10 O 0.51598(9) 0.37494(7) 1.01850(8) 0.0164(3) Uani 1 1 d D . . . .
H10 H 0.5598(9) 0.3627(11) 1.0037(10) 0.025 Uiso 1 1 d D U . . .
N1 N 0.55776(10) 0.32920(7) 0.72275(10) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.23711(10) 0.38502(8) 0.81746(10) 0.0144(3) Uani 1 1 d . . . . .
N3 N 0.34690(10) 0.29366(7) 1.00288(10) 0.0138(3) Uani 1 1 d . . . . .
C1 C 0.80326(14) 0.35361(11) 1.19005(13) 0.0236(4) Uani 1 1 d . . . . .
H1A H 0.841420 0.395011 1.195747 0.035 Uiso 1 1 calc R U . . .
H1B H 0.844523 0.312662 1.209448 0.035 Uiso 1 1 calc R U . . .
H1C H 0.772388 0.358563 1.230837 0.035 Uiso 1 1 calc R U . . .
C2 C 0.76494(12) 0.33780(9) 1.02824(12) 0.0156(3) Uani 1 1 d . . . . .
C3 C 0.85867(13) 0.33363(10) 1.04738(13) 0.0191(4) Uani 1 1 d . . . . .
H3 H 0.907049 0.334903 1.111128 0.023 Uiso 1 1 calc R U . . .
C4 C 0.88366(13) 0.32751(10) 0.97379(14) 0.0219(4) Uani 1 1 d . . . . .
H4 H 0.948592 0.324474 0.987494 0.026 Uiso 1 1 calc R U . . .
C5 C 0.81386(13) 0.32596(9) 0.88222(14) 0.0196(4) Uani 1 1 d . . . . .
H5 H 0.831064 0.322991 0.832447 0.024 Uiso 1 1 calc R U . . .
C6 C 0.71605(12) 0.32869(9) 0.85971(12) 0.0148(3) Uani 1 1 d . . . . .
C7 C 0.68997(12) 0.33343(8) 0.93350(12) 0.0132(3) Uani 1 1 d . . . . .
C8 C 0.64995(12) 0.32974(9) 0.76043(13) 0.0158(3) Uani 1 1 d . . . . .
H8 H 0.676666 0.330972 0.717820 0.019 Uiso 1 1 calc R U . . .
C9 C 0.50169(13) 0.33593(9) 0.62288(12) 0.0154(3) Uani 1 1 d . . . . .
C10 C 0.53672(14) 0.34646(10) 0.55792(13) 0.0200(4) Uani 1 1 d . . . . .
H10A H 0.603360 0.347109 0.578802 0.024 Uiso 1 1 calc R U . . .
C11 C 0.47462(15) 0.35598(10) 0.46313(13) 0.0244(4) Uani 1 1 d . . . . .
H11 H 0.499001 0.362057 0.419070 0.029 Uiso 1 1 calc R U . . .
C12 C 0.37754(15) 0.35673(11) 0.43178(14) 0.0263(4) Uani 1 1 d . . . . .
H12 H 0.335675 0.364692 0.366789 0.032 Uiso 1 1 calc R U . . .
C13 C 0.34129(14) 0.34593(10) 0.49480(13) 0.0230(4) Uani 1 1 d . . . . .
H13 H 0.274561 0.346513 0.473401 0.028 Uiso 1 1 calc R U . . .
C14 C 0.40279(13) 0.33425(9) 0.58939(12) 0.0164(4) Uani 1 1 d . . . . .
C15 C 0.27207(12) 0.32460(10) 0.62693(13) 0.0192(4) Uani 1 1 d . . . . .
H15A H 0.260218 0.315677 0.681242 0.029 Uiso 1 1 calc R U . . .
H15B H 0.238857 0.289816 0.577771 0.029 Uiso 1 1 calc R U . . .
H15C H 0.248734 0.370948 0.601632 0.029 Uiso 1 1 calc R U . . .
C16 C 0.56146(13) 0.49964(10) 0.69958(14) 0.0216(4) Uani 1 1 d . . . . .
H16A H 0.524381 0.492575 0.631194 0.032 Uiso 1 1 calc R U . . .
H16B H 0.623462 0.476983 0.722133 0.032 Uiso 1 1 calc R U . . .
H16C H 0.570665 0.549432 0.713143 0.032 Uiso 1 1 calc R U . . .
C17 C 0.41999(12) 0.49179(9) 0.71688(12) 0.0151(3) Uani 1 1 d . . . . .
C18 C 0.37424(13) 0.54122(9) 0.64743(13) 0.0185(4) Uani 1 1 d . . . . .
H18 H 0.406862 0.562338 0.616757 0.022 Uiso 1 1 calc R U . . .
C19 C 0.28003(13) 0.56037(10) 0.62201(13) 0.0203(4) Uani 1 1 d . . . . .
H19 H 0.249494 0.595189 0.575560 0.024 Uiso 1 1 calc R U . . .
C20 C 0.23284(13) 0.52867(9) 0.66440(12) 0.0173(4) Uani 1 1 d . . . . .
H20 H 0.169176 0.541850 0.647162 0.021 Uiso 1 1 calc R U . . .
C21 C 0.27656(12) 0.47631(9) 0.73386(12) 0.0142(3) Uani 1 1 d . . . . .
C22 C 0.37210(12) 0.45735(8) 0.76161(11) 0.0130(3) Uani 1 1 d . . . . .
C23 C 0.21474(12) 0.43782(9) 0.76065(12) 0.0153(3) Uani 1 1 d . . . . .
H23 H 0.150444 0.452727 0.733743 0.018 Uiso 1 1 calc R U . . .
C24 C 0.15953(12) 0.35011(9) 0.82223(13) 0.0164(4) Uani 1 1 d . . . . .
C25 C 0.15247(13) 0.27878(10) 0.80910(13) 0.0189(4) Uani 1 1 d . . . . .
H25 H 0.199562 0.254762 0.799255 0.023 Uiso 1 1 calc R U . . .
C26 C 0.07772(14) 0.24210(10) 0.81014(14) 0.0229(4) Uani 1 1 d . . . . .
H26 H 0.073930 0.193201 0.801913 0.027 Uiso 1 1 calc R U . . .
C27 C 0.00904(14) 0.27724(10) 0.82320(15) 0.0266(4) Uani 1 1 d . . . . .
H27 H -0.043507 0.252512 0.821736 0.032 Uiso 1 1 calc R U . . .
C28 C 0.01555(14) 0.34851(10) 0.83852(15) 0.0244(4) Uani 1 1 d . . . . .
H28 H -0.032056 0.372049 0.848063 0.029 Uiso 1 1 calc R U . . .
C29 C 0.09158(13) 0.38530(9) 0.83988(13) 0.0193(4) Uani 1 1 d . . . . .
C30 C 0.04609(14) 0.48775(10) 0.89269(16) 0.0270(4) Uani 1 1 d . . . . .
H30A H -0.019139 0.489712 0.841406 0.041 Uiso 1 1 calc R U . . .
H30B H 0.069126 0.534931 0.913728 0.041 Uiso 1 1 calc R U . . .
H30C H 0.047286 0.461222 0.945773 0.041 Uiso 1 1 calc R U . . .
C31 C 0.57600(13) 0.16127(10) 0.77961(13) 0.0190(4) Uani 1 1 d . . . . .
H31A H 0.574219 0.182968 0.723105 0.028 Uiso 1 1 calc R U . . .
H31B H 0.549048 0.114488 0.763905 0.028 Uiso 1 1 calc R U . . .
H31C H 0.641970 0.158487 0.829235 0.028 Uiso 1 1 calc R U . . .
C32 C 0.50933(12) 0.17496(9) 0.88673(12) 0.0133(3) Uani 1 1 d . . . . .
C33 C 0.54873(12) 0.11354(9) 0.93227(12) 0.0161(4) Uani 1 1 d . . . . .
H33 H 0.587270 0.086503 0.913403 0.019 Uiso 1 1 calc R U . . .
C34 C 0.53114(13) 0.09153(9) 1.00679(13) 0.0182(4) Uani 1 1 d . . . . .
H34 H 0.557698 0.049182 1.038441 0.022 Uiso 1 1 calc R U . . .
C35 C 0.47581(13) 0.13076(9) 1.03433(12) 0.0174(4) Uani 1 1 d . . . . .
H35 H 0.464656 0.115252 1.085046 0.021 Uiso 1 1 calc R U . . .
C36 C 0.43496(12) 0.19421(9) 0.98814(12) 0.0140(3) Uani 1 1 d . . . . .
C37 C 0.45132(11) 0.21681(8) 0.91203(11) 0.0123(3) Uani 1 1 d . . . . .
C38 C 0.38116(12) 0.23178(9) 1.02650(12) 0.0152(3) Uani 1 1 d . . . . .
H38 H 0.370034 0.208819 1.073327 0.018 Uiso 1 1 calc R U . . .
C39 C 0.29619(13) 0.32381(9) 1.04777(13) 0.0171(4) Uani 1 1 d . . . . .
C40 C 0.24571(16) 0.28703(11) 1.08461(16) 0.0297(5) Uani 1 1 d . . . . .
H40 H 0.243390 0.237832 1.080917 0.036 Uiso 1 1 calc R U . . .
C41 C 0.19860(19) 0.32177(11) 1.12684(19) 0.0400(6) Uani 1 1 d . . . . .
H41 H 0.163985 0.296347 1.152007 0.048 Uiso 1 1 calc R U . . .
C42 C 0.20178(17) 0.39359(11) 1.13251(16) 0.0332(5) Uani 1 1 d . . . . .
H42 H 0.170542 0.416946 1.162969 0.040 Uiso 1 1 calc R U . . .
C43 C 0.24993(14) 0.43156(10) 1.09431(14) 0.0220(4) Uani 1 1 d . . . . .
H43 H 0.251232 0.480774 1.097513 0.026 Uiso 1 1 calc R U . . .
C44 C 0.29622(12) 0.39669(9) 1.05130(12) 0.0163(4) Uani 1 1 d . . . . .
C45 C 0.34695(15) 0.50308(9) 1.00695(15) 0.0232(4) Uani 1 1 d . . . . .
H45A H 0.384385 0.518019 0.975371 0.035 Uiso 1 1 calc R U . . .
H45B H 0.375524 0.521591 1.071522 0.035 Uiso 1 1 calc R U . . .
H45C H 0.281754 0.520401 0.971737 0.035 Uiso 1 1 calc R U . . .
C46 C 0.55299(14) 0.36501(11) 1.11817(12) 0.0219(4) Uani 1 1 d D . . . .
H46A H 0.575947 0.317260 1.134494 0.033 Uiso 1 1 calc R U . . .
H46B H 0.502760 0.373625 1.136586 0.033 Uiso 1 1 calc R U . . .
H46C H 0.605662 0.397320 1.151796 0.033 Uiso 1 1 calc R U . . .
Cl1 Cl 0.20571(4) 0.54654(2) 0.34550(3) 0.02767(11) Uani 1 1 d . . . . .
O11 O 0.21884(13) 0.61761(9) 0.37297(14) 0.0484(5) Uani 1 1 d . . . . .
O12 O 0.19791(11) 0.54005(9) 0.25215(11) 0.0363(4) Uani 1 1 d . . . . .
O13A O 0.110(3) 0.5235(7) 0.3380(18) 0.050(4) Uani 0.66(9) 1 d . . P A 2
O13B O 0.141(3) 0.5220(13) 0.360(2) 0.049(3) Uani 0.34(9) 1 d . . P A 1
O14A O 0.2980(3) 0.5168(3) 0.4130(4) 0.0475(11) Uani 0.61 1 d . . P A 1
O14B O 0.2598(6) 0.4925(4) 0.4022(7) 0.066(3) Uani 0.39 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 1.9600(12) . ?
Co1 O3 2.1821(12) . ?
Co1 O5 2.0820(12) . ?
Co1 O8 2.0593(12) . ?
Co1 N1 2.0264(15) . ?
Co2 O5 2.0830(12) . ?
Co2 O8 2.0398(12) . ?
Co2 O9 2.2309(12) . ?
Co2 O10 2.0842(12) . ?
Co2 N2 2.1026(14) . ?
Co2 N3 2.0586(14) . ?
O1 C1 1.427(2) . ?
O1 C2 1.370(2) . ?
O2 C7 1.305(2) . ?
O3 C14 1.379(2) . ?
O3 C15 1.442(2) . ?
O4 C16 1.429(2) . ?
O4 C17 1.368(2) . ?
O5 C22 1.325(2) . ?
O6 C29 1.369(2) . ?
O6 C30 1.433(2) . ?
O7 C31 1.429(2) . ?
O7 C32 1.384(2) . ?
O8 C37 1.334(2) . ?
O9 C44 1.373(2) . ?
O9 C45 1.442(2) . ?
O10 H10 0.862(9) . ?
O10 C46 1.429(2) . ?
N1 C8 1.299(2) . ?
N1 C9 1.426(2) . ?
N2 C23 1.298(2) . ?
N2 C24 1.433(2) . ?
N3 C38 1.293(2) . ?
N3 C39 1.421(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.374(2) . ?
C2 C7 1.430(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.422(2) . ?
C6 C7 1.415(2) . ?
C6 C8 1.440(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(3) . ?
C9 C14 1.404(3) . ?
C10 H10A 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.385(2) . ?
C17 C22 1.421(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.360(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.420(2) . ?
C21 C22 1.416(2) . ?
C21 C23 1.440(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 C29 1.405(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.379(2) . ?
C32 C37 1.413(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.421(2) . ?
C36 C37 1.418(2) . ?
C36 C38 1.449(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(3) . ?
C39 C44 1.406(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Cl1 O11 1.4243(16) . ?
Cl1 O12 1.4379(16) . ?
Cl1 O13A 1.53(3) . ?
Cl1 O13B 1.24(3) . ?
Cl1 O14A 1.475(5) . ?
Cl1 O14B 1.386(8) . ?

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
O2 Co1 O3 169.82(5) . . ?
O2 Co1 O5 94.53(5) . . ?
O2 Co1 O8 94.03(5) . . ?
O2 Co1 N1 93.65(5) . . ?
O5 Co1 O3 87.51(5) . . ?
O8 Co1 O3 96.15(5) . . ?
O8 Co1 O5 79.44(5) . . ?
N1 Co1 O3 77.05(5) . . ?
N1 Co1 O5 124.36(5) . . ?
N1 Co1 O8 154.24(5) . . ?
O5 Co2 O9 114.92(5) . . ?
O5 Co2 O10 85.29(5) . . ?
O5 Co2 N2 85.06(5) . . ?
O8 Co2 O5 79.86(5) . . ?
O8 Co2 O9 163.46(5) . . ?
O8 Co2 O10 92.42(5) . . ?
O8 Co2 N2 106.87(5) . . ?
O8 Co2 N3 90.40(5) . . ?
O10 Co2 O9 81.96(5) . . ?
O10 Co2 N2 156.50(6) . . ?
N2 Co2 O9 82.78(5) . . ?
N3 Co2 O5 170.08(5) . . ?
N3 Co2 O9 74.50(5) . . ?
N3 Co2 O10 93.31(5) . . ?
N3 Co2 N2 99.70(6) . . ?
C2 O1 C1 116.37(14) . . ?
C7 O2 Co1 126.17(11) . . ?
C14 O3 Co1 113.41(10) . . ?
C14 O3 C15 117.36(13) . . ?
C15 O3 Co1 126.94(10) . . ?
C17 O4 C16 116.91(14) . . ?
Co1 O5 Co2 97.39(5) . . ?
C22 O5 Co1 124.71(10) . . ?
C22 O5 Co2 129.18(11) . . ?
C29 O6 C30 116.61(15) . . ?
C32 O7 C31 116.83(13) . . ?
Co2 O8 Co1 99.51(5) . . ?
C37 O8 Co1 118.48(10) . . ?
C37 O8 Co2 122.82(10) . . ?
C44 O9 Co2 113.26(10) . . ?
C44 O9 C45 118.77(14) . . ?
C45 O9 Co2 125.00(11) . . ?
Co2 O10 H10 116.3(11) . . ?
C46 O10 Co2 126.34(11) . . ?
C46 O10 H10 107.2(11) . . ?
C8 N1 Co1 122.49(12) . . ?
C8 N1 C9 120.42(15) . . ?
C9 N1 Co1 116.99(11) . . ?
C23 N2 Co2 124.95(12) . . ?
C23 N2 C24 116.02(15) . . ?
C24 N2 Co2 118.26(11) . . ?
C38 N3 Co2 123.78(12) . . ?
C38 N3 C39 119.34(15) . . ?
C39 N3 Co2 116.34(11) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.64(16) . . ?
O1 C2 C7 113.03(15) . . ?
C3 C2 C7 121.33(17) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.68(17) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.45(17) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.50(17) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C8 115.87(16) . . ?
C7 C6 C5 119.52(16) . . ?
C7 C6 C8 124.54(15) . . ?
O2 C7 C2 117.55(16) . . ?
O2 C7 C6 124.99(15) . . ?
C6 C7 C2 117.43(15) . . ?
N1 C8 C6 127.11(16) . . ?
N1 C8 H8 116.4 . . ?
C6 C8 H8 116.4 . . ?
C10 C9 N1 125.65(16) . . ?
C10 C9 C14 118.45(16) . . ?
C14 C9 N1 115.85(15) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 C9 120.11(18) . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.75(18) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.07(18) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.61(19) . . ?
C14 C13 H13 120.2 . . ?
O3 C14 C9 115.57(15) . . ?
O3 C14 C13 123.50(17) . . ?
C13 C14 C9 120.92(17) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 124.56(16) . . ?
O4 C17 C22 114.29(15) . . ?
C18 C17 C22 121.13(16) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.55(17) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.48(17) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.51(17) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C23 116.20(16) . . ?
C22 C21 C20 119.71(16) . . ?
C22 C21 C23 123.31(16) . . ?
O5 C22 C17 119.41(15) . . ?
O5 C22 C21 122.96(15) . . ?
C21 C22 C17 117.59(15) . . ?
N2 C23 C21 127.22(16) . . ?
N2 C23 H23 116.4 . . ?
C21 C23 H23 116.4 . . ?
C25 C24 N2 117.98(16) . . ?
C25 C24 C29 119.50(17) . . ?
C29 C24 N2 122.52(16) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.94(17) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.31(18) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.84(18) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.07(18) . . ?
C29 C28 H28 120.0 . . ?
O6 C29 C24 116.94(16) . . ?
O6 C29 C28 123.83(17) . . ?
C28 C29 C24 119.22(17) . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 C37 113.18(14) . . ?
C33 C32 O7 124.31(16) . . ?
C33 C32 C37 122.51(16) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.10(16) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.44(16) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.02(17) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C38 115.39(15) . . ?
C37 C36 C35 119.20(16) . . ?
C37 C36 C38 125.38(15) . . ?
O8 C37 C32 118.36(15) . . ?
O8 C37 C36 123.91(15) . . ?
C32 C37 C36 117.72(15) . . ?
N3 C38 C36 126.03(16) . . ?
N3 C38 H38 117.0 . . ?
C36 C38 H38 117.0 . . ?
C40 C39 N3 124.94(16) . . ?
C40 C39 C44 118.99(17) . . ?
C44 C39 N3 116.03(15) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.15(19) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.72(19) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 118.94(18) . . ?
C44 C43 H43 120.5 . . ?
O9 C44 C39 114.52(15) . . ?
O9 C44 C43 124.53(16) . . ?
C43 C44 C39 120.95(17) . . ?
O9 C45 H45A 109.5 . . ?
O9 C45 H45B 109.5 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O10 C46 H46A 109.5 . . ?
O10 C46 H46B 109.5 . . ?
O10 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O11 Cl1 O12 109.38(11) . . ?
O11 Cl1 O13A 107.7(5) . . ?
O11 Cl1 O14A 101.2(2) . . ?
O12 Cl1 O13A 106.3(8) . . ?
O12 Cl1 O14A 107.7(2) . . ?
O13B Cl1 O11 109.2(12) . . ?
O13B Cl1 O12 117.9(16) . . ?
O13B Cl1 O14A 110.2(17) . . ?
O14B Cl1 O11 124.3(4) . . ?
O14B Cl1 O12 109.9(4) . . ?
O14B Cl1 O13A 97.3(11) . . ?

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 O2 C7 C2 -175.31(11) . . . . ?
Co1 O2 C7 C6 6.5(2) . . . . ?
Co1 O3 C14 C9 10.62(18) . . . . ?
Co1 O3 C14 C13 -169.07(15) . . . . ?
Co1 O5 C22 C17 -50.2(2) . . . . ?
Co1 O5 C22 C21 127.25(14) . . . . ?
Co1 O8 C37 C32 -29.56(18) . . . . ?
Co1 O8 C37 C36 151.66(13) . . . . ?
Co1 N1 C8 C6 -1.4(2) . . . . ?
Co1 N1 C9 C10 173.72(14) . . . . ?
Co1 N1 C9 C14 -3.73(19) . . . . ?
Co2 O5 C22 C17 169.76(11) . . . . ?
Co2 O5 C22 C21 -12.8(2) . . . . ?
Co2 O8 C37 C32 -154.57(12) . . . . ?
Co2 O8 C37 C36 26.6(2) . . . . ?
Co2 O9 C44 C39 16.14(18) . . . . ?
Co2 O9 C44 C43 -164.52(15) . . . . ?
Co2 N2 C23 C21 18.5(2) . . . . ?
Co2 N2 C24 C25 -61.46(19) . . . . ?
Co2 N2 C24 C29 118.32(16) . . . . ?
Co2 N3 C38 C36 -8.1(2) . . . . ?
Co2 N3 C39 C40 159.82(17) . . . . ?
Co2 N3 C39 C44 -18.1(2) . . . . ?
O1 C2 C3 C4 -178.15(17) . . . . ?
O1 C2 C7 O2 -1.4(2) . . . . ?
O1 C2 C7 C6 176.90(14) . . . . ?
O4 C17 C18 C19 -179.44(17) . . . . ?
O4 C17 C22 O5 -1.9(2) . . . . ?
O4 C17 C22 C21 -179.49(14) . . . . ?
O7 C32 C33 C34 179.94(16) . . . . ?
O7 C32 C37 O8 1.8(2) . . . . ?
O7 C32 C37 C36 -179.32(14) . . . . ?
N1 C9 C10 C11 -176.46(17) . . . . ?
N1 C9 C14 O3 -5.0(2) . . . . ?
N1 C9 C14 C13 174.72(16) . . . . ?
N2 C24 C25 C26 -178.15(16) . . . . ?
N2 C24 C29 O6 -4.5(3) . . . . ?
N2 C24 C29 C28 176.62(17) . . . . ?
N3 C39 C40 C41 -179.9(2) . . . . ?
N3 C39 C44 O9 0.1(2) . . . . ?
N3 C39 C44 C43 -179.28(17) . . . . ?
C1 O1 C2 C3 3.2(2) . . . . ?
C1 O1 C2 C7 -177.30(15) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C2 C7 O2 178.11(16) . . . . ?
C3 C2 C7 C6 -3.6(2) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C4 C5 C6 C8 177.36(17) . . . . ?
C5 C6 C7 O2 -179.60(16) . . . . ?
C5 C6 C7 C2 2.2(2) . . . . ?
C5 C6 C8 N1 176.84(17) . . . . ?
C7 C2 C3 C4 2.4(3) . . . . ?
C7 C6 C8 N1 -6.3(3) . . . . ?
C8 N1 C9 C10 -2.9(3) . . . . ?
C8 N1 C9 C14 179.60(16) . . . . ?
C8 C6 C7 O2 3.6(3) . . . . ?
C8 C6 C7 C2 -174.57(16) . . . . ?
C9 N1 C8 C6 175.03(16) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
C10 C9 C14 O3 177.36(16) . . . . ?
C10 C9 C14 C13 -2.9(3) . . . . ?
C10 C11 C12 C13 -1.9(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 O3 -177.79(17) . . . . ?
C12 C13 C14 C9 2.5(3) . . . . ?
C14 C9 C10 C11 0.9(3) . . . . ?
C15 O3 C14 C9 174.65(15) . . . . ?
C15 O3 C14 C13 -5.1(2) . . . . ?
C16 O4 C17 C18 -2.5(3) . . . . ?
C16 O4 C17 C22 175.76(15) . . . . ?
C17 C18 C19 C20 -1.7(3) . . . . ?
C18 C17 C22 O5 176.43(15) . . . . ?
C18 C17 C22 C21 -1.1(2) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C19 C20 C21 C23 -168.85(17) . . . . ?
C20 C21 C22 O5 -178.20(15) . . . . ?
C20 C21 C22 C17 -0.7(2) . . . . ?
C20 C21 C23 N2 175.11(17) . . . . ?
C22 C17 C18 C19 2.4(3) . . . . ?
C22 C21 C23 N2 5.2(3) . . . . ?
C23 N2 C24 C25 128.06(18) . . . . ?
C23 N2 C24 C29 -52.2(2) . . . . ?
C23 C21 C22 O5 -8.7(3) . . . . ?
C23 C21 C22 C17 168.80(16) . . . . ?
C24 N2 C23 C21 -171.73(16) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C25 C24 C29 O6 175.23(16) . . . . ?
C25 C24 C29 C28 -3.6(3) . . . . ?
C25 C26 C27 C28 -2.2(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C27 C28 C29 O6 -176.46(19) . . . . ?
C27 C28 C29 C24 2.3(3) . . . . ?
C29 C24 C25 C26 2.1(3) . . . . ?
C30 O6 C29 C24 -169.82(17) . . . . ?
C30 O6 C29 C28 9.0(3) . . . . ?
C31 O7 C32 C33 2.6(2) . . . . ?
C31 O7 C32 C37 -177.29(14) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C32 C37 O8 -178.05(15) . . . . ?
C33 C32 C37 C36 0.8(2) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C34 C35 C36 C37 0.5(3) . . . . ?
C34 C35 C36 C38 -177.74(16) . . . . ?
C35 C36 C37 O8 177.87(15) . . . . ?
C35 C36 C37 C32 -0.9(2) . . . . ?
C35 C36 C38 N3 171.90(17) . . . . ?
C37 C32 C33 C34 -0.2(3) . . . . ?
C37 C36 C38 N3 -6.2(3) . . . . ?
C38 N3 C39 C40 -28.2(3) . . . . ?
C38 N3 C39 C44 153.82(16) . . . . ?
C38 C36 C37 O8 -4.1(3) . . . . ?
C38 C36 C37 C32 177.08(16) . . . . ?
C39 N3 C38 C36 -179.45(16) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C40 C39 C44 O9 -177.99(17) . . . . ?
C40 C39 C44 C43 2.6(3) . . . . ?
C40 C41 C42 C43 1.5(4) . . . . ?
C41 C42 C43 C44 -0.9(3) . . . . ?
C42 C43 C44 O9 179.50(18) . . . . ?
C42 C43 C44 C39 -1.2(3) . . . . ?
C44 C39 C40 C41 -2.0(3) . . . . ?
C45 O9 C44 C39 177.62(15) . . . . ?
C45 O9 C44 C43 -3.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.697
# start Validation Reply Form
_vrf_PLAT910_csp-co-p11          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note  
RESPONSE: Reflection are missing due to beam stop.
;
# end Validation Reply Form
