# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1952125'
loop_
_audit_author_name
_audit_author_address
'AJIT KUMAR KHARWAR'
;IISER BHOPAL
India
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_audit_creation_date             2020-01-01
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H43 Co2 N3 O9, 4[CH3CN]'
_chemical_formula_sum            'C50 H55 Co2 N7 O9'
_chemical_formula_weight         1015.87
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6375(16)
_cell_length_b                   13.5987(17)
_cell_length_c                   15.052(3)
_cell_angle_alpha                85.585(5)
_cell_angle_beta                 65.242(3)
_cell_angle_gamma                88.095(3)
_cell_volume                     2342.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.51
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30870
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.499
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4930
_reflns_number_total             7659
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.873
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         7659
_refine_ls_number_restraints     730
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.1141
_refine_ls_restrained_S_all      0.991
_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)+(0.0949P)²+28.4486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2577
_refine_ls_wR_factor_ref         0.2759
_refine_special_details          
;
The disorder in this structure is challenging to model. Not only are the camphoric ligands disordered over two 'end-over' rotations, but the methyl group within each main disorder is then disordered over two sites, too. The methyl groups in this secondary disorder have been kept in the same PART for simplicity and spurious hydrogen atom interactions may be detected by CheckCif. However, these distances are NOT included in the CIF files as bonds.
The main disorder in one group is 70/30 while it is 60/40 in the other ligand. The minor disorder has been set to 1/2 in both cases.
A strong overall RIGU restraint has been used for all non-H atoms to keep the ADPs reasonable. Alternatively, an isotropic refinement could have been chosen, but the RIGU approach allows for easier evaluation of the presented model.
The structure is based on relatively weak data (mean I/sigma ~ 8). No overall atomic naming scheme has been introduced, but ligating N and O atoms have been named sensibly.
A solvent mask has been used to mask the presence of 4 molecules of MeCN per asymmetric unit. Olex2.mask was used and its use has been reported properly in the CIF file.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C3, C21B}
{C6, C23B}
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C21B)
Uanis(C6) = Uanis(C23B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Fixed Sof: C3(0.6) C13A(0.7) C6(0.6) C11A(0.7) C12A(0.7) C19(0.6) H19(0.6)
 C20(0.6) H20(0.6) C122(0.7) H12A(0.7) H12B(0.7) H12C(0.7) C23(0.6) H23(0.6)
 C22(0.6) H22(0.6) C14A(0.7) H14A(0.7) H14B(0.7) C4(0.6) H4A(0.6) H4B(0.6)
 C5(0.6) H5A(0.6) H5B(0.6) C15A(0.7) H15A(0.7) H15B(0.7) C121(0.7) H12D(0.7)
 H12E(0.7) H12F(0.7) C7(0.6) C16(0.4) H16A(0.4) H16B(0.4) H16C(0.4) C17(0.6)
 H17A(0.6) H17B(0.6) H17C(0.6) C1B(0.3) C3B(0.3) C2B(0.3) C8(0.3) H8A(0.3)
 H8B(0.3) H8C(0.3) C5B(0.3) H5BA(0.3) H5BB(0.3) C4B(0.3) H4BA(0.3) H4BB(0.3)
 C13(0.3) H13A(0.3) H13B(0.3) H13C(0.3) C1A3(0.35) H1AA(0.35) H1AB(0.35)
 H1AC(0.35) C1A1(0.35) H1AD(0.35) H1AE(0.35) H1AF(0.35) C21B(0.4) C23B(0.4)
 C25B(0.4) H25A(0.4) H25B(0.4) C24B(0.4) H24A(0.4) H24B(0.4) C22B(0.4)
 C16A(0.4) H16D(0.4) H16E(0.4) H16F(0.4) C17A(0.6) H17D(0.6) H17E(0.6)
 H17F(0.6) C20A(0.4) H20A(0.4) C23A(0.4) H23A(0.4) C22A(0.4) H22A(0.4)
 C19A(0.4) H19A(0.4) C41(0.3) H41A(0.3) H41B(0.3) H41C(0.3) C44(0.3) H44A(0.3)
 H44B(0.3) H44C(0.3) C46(0.2) H46A(0.2) H46B(0.2) H46C(0.2) C45(0.2) H45A(0.2)
 H45B(0.2) H45C(0.2) C13B(0.15) H13D(0.15) H13E(0.15) H13F(0.15) C11B(0.15)
 H11A(0.15) H11B(0.15) H11C(0.15)
6.a Riding coordinates:
 C1A3(H1AA,H1AB,H1AC), C13B(H13D,H13E,H13F), C11B(H11A,H11B,H11C)
6.b Secondary CH2 refined with riding coordinates:
 C14A(H14A,H14B), C4(H4A,H4B), C5(H5A,H5B), C15A(H15A,H15B), C5B(H5BA,H5BB),
 C4B(H4BA,H4BB), C25B(H25A,H25B), C24B(H24A,H24B)
6.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C27(H27), C31(H31), C30(H30), C32(H32), C39(H39), C33(H33),
 C19(H19), C20(H20), C35(H35), C23(H23), C36(H36), C22(H22), C38(H38),
 C20A(H20A), C23A(H23A), C22A(H22A), C19A(H19A)
6.d Idealised Me refined as rotating group:
 C122(H12A,H12B,H12C), C40(H40A,H40B,H40C), C121(H12D,H12E,H12F), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C),
 C1A1(H1AD,H1AE,H1AF), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C41(H41A,
 H41B,H41C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 1.47873(10) 0.48981(10) 0.09715(9) 0.0283(4) Uani 1 1 d . . . . .
Co2 Co 0.93205(10) 0.00760(10) 0.10184(9) 0.0309(4) Uani 1 1 d . . . . .
O2 O 1.3476(5) 0.5423(5) -0.0306(5) 0.0346(12) Uani 1 1 d . . . . .
O1 O 1.3129(5) 0.5308(5) 0.1269(5) 0.0389(9) Uani 1 1 d . . . . .
O8 O 1.1836(5) 0.0358(5) -0.0505(5) 0.0390(14) Uani 1 1 d . . . . .
N1 N 0.5101(6) 0.4665(5) 0.7787(5) 0.0264(12) Uani 1 1 d . . . . .
O6 O 1.4387(5) 0.3444(5) 0.1270(5) 0.0402(8) Uani 1 1 d . . . . .
O7 O 1.0773(5) 0.0527(5) 0.1086(5) 0.0400(12) Uani 1 1 d . . . . .
O3 O 1.0419(6) 0.8684(5) 0.0061(5) 0.0449(13) Uani 1 1 d . . . . .
O4 O 0.9360(5) 0.8683(5) 0.1642(5) 0.0421(12) Uani 1 1 d . . . . .
N4 N 0.8045(6) 0.0907(6) 0.2078(5) 0.0322(8) Uani 1 1 d . . . . .
O5 O 1.4738(6) 0.3667(5) -0.0305(5) 0.0444(13) Uani 1 1 d . . . . .
N3 N 0.5488(6) 0.3060(6) 0.4751(5) 0.0310(13) Uani 1 1 d . . . . .
C29 C 0.4777(8) 0.3957(7) 0.6220(6) 0.0301(12) Uani 1 1 d . . . . .
C24 C 0.5314(8) 0.2707(7) 0.4008(6) 0.0291(10) Uani 1 1 d . . . . .
C1 C 1.2822(8) 0.5493(8) 0.0579(8) 0.0383(7) Uani 1 1 d . . . . .
C18 C 1.1729(8) 0.0569(8) 0.0336(8) 0.0386(7) Uani 1 1 d . . . . .
C25 C 0.4311(8) 0.2866(7) 0.3873(7) 0.0361(18) Uani 1 1 d . . . . .
H25 H 0.424982 0.262160 0.332165 0.043 Uiso 1 1 calc R U . . .
C3 C 1.4130(8) 0.2068(8) 0.0491(8) 0.0388(6) Uani 0.6 1 d . . P A 1
C28 C 0.4582(8) 0.3577(7) 0.5389(7) 0.0327(14) Uani 1 1 d . . . . .
C27 C 0.3558(8) 0.3741(7) 0.5304(7) 0.0312(16) Uani 1 1 d . . . . .
H27 H 0.295788 0.410496 0.577556 0.037 Uiso 1 1 calc R U . . .
C13A C 1.015(2) 0.713(2) 0.0959(19) 0.0397(7) Uani 0.7 1 d . . P B 1
C10 C 1.4426(8) 0.3126(8) 0.0491(8) 0.0383(7) Uani 1 1 d . . . . .
C21 C 0.6283(8) 0.2091(7) 0.3344(7) 0.0300(8) Uani 1 1 d . . . . .
C26 C 0.3380(9) 0.3384(8) 0.4538(7) 0.0449(14) Uani 1 1 d . . . . .
C6 C 1.2830(8) 0.0840(8) 0.0417(8) 0.0388(6) Uani 0.6 1 d . . P A 1
C31 C 0.4290(9) 0.5025(8) 0.7519(7) 0.0426(16) Uani 1 1 d . . . . .
H31 H 0.382099 0.555138 0.786157 0.051 Uiso 1 1 calc R U . . .
C2 C 0.9977(8) 0.8244(8) 0.0878(8) 0.0401(8) Uani 1 1 d . . . . .
C11A C 1.1587(17) 0.5797(17) 0.0764(12) 0.0394(7) Uani 0.7 1 d . . P B 1
C30 C 0.4082(9) 0.4678(8) 0.6767(8) 0.0486(17) Uani 1 1 d . . . . .
H30 H 0.345624 0.494039 0.662973 0.058 Uiso 1 1 calc R U . . .
C32 C 0.5773(10) 0.3947(9) 0.7264(8) 0.0591(19) Uani 1 1 d . . . . .
H32 H 0.637862 0.368348 0.742888 0.071 Uiso 1 1 calc R U . . .
O9 O -0.0765(7) 0.3961(10) 0.4040(6) 0.103(4) Uani 1 1 d . . . . .
C34 C 0.2279(9) 0.3543(9) 0.4426(8) 0.0465(15) Uani 1 1 d . . . . .
C12A C 1.1277(12) 0.6861(11) 0.1174(12) 0.0398(7) Uani 0.7 1 d . . P B 1
C39 C 0.2278(9) 0.3736(10) 0.3501(8) 0.057(3) Uani 1 1 d . . . . .
H39 H 0.299672 0.375954 0.293461 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5629(10) 0.3577(9) 0.6505(8) 0.0532(17) Uani 1 1 d . . . . .
H33 H 0.611489 0.305521 0.616957 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8036(14) 0.1195(12) 0.2902(12) 0.031(2) Uani 0.6 1 d . . P C 1
H19 H 0.867622 0.099918 0.304950 0.038 Uiso 0.6 1 calc R U P C 1
C20 C 0.7203(14) 0.1739(12) 0.3548(12) 0.030(2) Uani 0.6 1 d . . P C 1
H20 H 0.724570 0.188078 0.414071 0.036 Uiso 0.6 1 calc R U P C 1
C35 C 0.1234(10) 0.3570(13) 0.5221(9) 0.083(4) Uani 1 1 d . . . . .
H35 H 0.121361 0.350389 0.586059 0.099 Uiso 1 1 calc R U . . .
C122 C 1.2255(13) 0.7528(12) 0.0666(12) 0.0405(9) Uani 0.7 1 d . . P B 1
H12A H 1.206137 0.817304 0.094353 0.061 Uiso 0.7 1 calc R U P B 1
H12B H 1.242137 0.760243 -0.003283 0.061 Uiso 0.7 1 calc R U P B 1
H12C H 1.294193 0.725845 0.074461 0.061 Uiso 0.7 1 calc R U P B 1
C37 C 0.0214(10) 0.3799(13) 0.4209(9) 0.080(4) Uani 1 1 d . . . . .
C23 C 0.7204(13) 0.1305(12) 0.1841(12) 0.0294(19) Uani 0.6 1 d . . P C 1
H23 H 0.721306 0.116906 0.122849 0.035 Uiso 0.6 1 calc R U P C 1
C36 C 0.0181(11) 0.3694(13) 0.5109(9) 0.089(5) Uani 1 1 d . . . . .
H36 H -0.054333 0.370284 0.566862 0.107 Uiso 1 1 calc R U . . .
C22 C 0.6325(13) 0.1902(13) 0.2435(11) 0.032(2) Uani 0.6 1 d . . P C 1
H22 H 0.576083 0.217913 0.222511 0.038 Uiso 0.6 1 calc R U P C 1
C38 C 0.1270(9) 0.3888(11) 0.3398(9) 0.064(3) Uani 1 1 d . . . . .
H38 H 0.128873 0.405632 0.276675 0.077 Uiso 1 1 calc R U . . .
C14A C 1.0375(12) 0.6620(11) 0.0039(11) 0.0407(9) Uani 0.7 1 d . . P B 1
H14A H 0.964535 0.631177 0.010409 0.049 Uiso 0.7 1 calc R U P B 1
H14B H 1.062812 0.710943 -0.053187 0.049 Uiso 0.7 1 calc R U P B 1
C4 C 1.4784(14) 0.1631(13) -0.0530(13) 0.0391(8) Uani 0.6 1 d . . P A 1
H4A H 1.495153 0.215110 -0.106768 0.047 Uiso 0.6 1 calc R U P A 1
H4B H 1.552742 0.131927 -0.058643 0.047 Uiso 0.6 1 calc R U P A 1
C5 C 1.3950(13) 0.0866(14) -0.0562(13) 0.0390(7) Uani 0.6 1 d . . P A 1
H5A H 1.432614 0.020840 -0.065028 0.047 Uiso 0.6 1 calc R U P A 1
H5B H 1.374492 0.103925 -0.112113 0.047 Uiso 0.6 1 calc R U P A 1
C15A C 1.1293(13) 0.5848(13) -0.0126(12) 0.0399(8) Uani 0.7 1 d . . P B 1
H15A H 1.199337 0.602414 -0.073371 0.048 Uiso 0.7 1 calc R U P B 1
H15B H 1.100091 0.520216 -0.018975 0.048 Uiso 0.7 1 calc R U P B 1
C40 C -0.1761(11) 0.3912(17) 0.4773(10) 0.125(8) Uani 1 1 d . . . . .
H40A H -0.237265 0.386206 0.453863 0.187 Uiso 1 1 calc R U . . .
H40B H -0.188740 0.450636 0.513327 0.187 Uiso 1 1 calc R U . . .
H40C H -0.178742 0.332937 0.520747 0.187 Uiso 1 1 calc R U . . .
C121 C 1.0949(12) 0.6796(12) 0.2260(11) 0.0410(10) Uani 0.7 1 d . . P B 1
H12D H 1.162319 0.657329 0.238413 0.062 Uiso 0.7 1 calc R U P B 1
H12E H 1.030773 0.632619 0.259090 0.062 Uiso 0.7 1 calc R U P B 1
H12F H 1.070174 0.744751 0.251325 0.062 Uiso 0.7 1 calc R U P B 1
C7 C 1.2820(14) 0.1890(13) 0.0750(14) 0.0390(6) Uani 0.6 1 d . . P A 1
C16 C 1.207(2) 0.2621(19) 0.072(2) 0.0388(8) Uani 0.4 1 d . . P A 2
H16A H 1.190573 0.255670 0.142093 0.058 Uiso 0.4 1 calc R U P A 2
H16B H 1.138170 0.242329 0.063661 0.058 Uiso 0.4 1 calc R U P A 2
H16C H 1.226386 0.330787 0.046974 0.058 Uiso 0.4 1 calc R U P A 2
C17 C 1.2052(13) 0.2078(13) 0.1749(12) 0.0398(8) Uani 0.6 1 d . . P A 1
H17A H 1.124268 0.208995 0.182442 0.060 Uiso 0.6 1 calc R U P A 1
H17B H 1.224601 0.271564 0.190420 0.060 Uiso 0.6 1 calc R U P A 1
H17C H 1.214491 0.155491 0.219683 0.060 Uiso 0.6 1 calc R U P A 1
C1B C 1.018(6) 0.715(5) 0.110(4) 0.0395(7) Uani 0.3 1 d . . P B 2
C3B C 1.155(4) 0.580(4) 0.102(3) 0.0390(8) Uani 0.3 1 d . . P B 2
C2B C 1.147(3) 0.681(3) 0.046(3) 0.0392(8) Uani 0.3 1 d . . P B 2
C8 C 1.155(3) 0.652(3) -0.054(3) 0.0392(10) Uani 0.3 1 d . . P B 2
H8A H 1.077299 0.636625 -0.048513 0.059 Uiso 0.3 1 calc R U P B 2
H8B H 1.205232 0.593369 -0.073736 0.059 Uiso 0.3 1 calc R U P B 2
H8C H 1.188720 0.706395 -0.103773 0.059 Uiso 0.3 1 calc R U P B 2
C5B C 1.017(3) 0.697(3) 0.227(3) 0.0398(9) Uani 0.3 1 d . . P B 2
H5BA H 1.051844 0.753695 0.243373 0.048 Uiso 0.3 1 calc R U P B 2
H5BB H 0.937348 0.684893 0.278943 0.048 Uiso 0.3 1 calc R U P B 2
C4B C 1.092(3) 0.608(3) 0.212(3) 0.0392(10) Uani 0.3 1 d . . P B 2
H4BA H 1.042591 0.551108 0.251608 0.047 Uiso 0.3 1 calc R U P B 2
H4BB H 1.151223 0.617645 0.237081 0.047 Uiso 0.3 1 calc R U P B 2
C13 C 1.242(3) 0.754(3) 0.013(3) 0.0391(10) Uani 0.3 1 d . . P B 2
H13A H 1.276130 0.763689 -0.058581 0.059 Uiso 0.3 1 calc R U P B 2
H13B H 1.302403 0.729718 0.034379 0.059 Uiso 0.3 1 calc R U P B 2
H13C H 1.211460 0.816845 0.041608 0.059 Uiso 0.3 1 calc R U P B 2
C1A3 C 0.910(2) 0.668(2) 0.188(2) 0.0403(10) Uani 0.35 1 d . . P B 1
H1AA H 0.881233 0.644492 0.144251 0.060 Uiso 0.35 1 d R U P B 1
H1AB H 0.854144 0.711242 0.231631 0.060 Uiso 0.35 1 d R U P B 1
H1AC H 0.924363 0.612952 0.225931 0.060 Uiso 0.35 1 d R U P B 1
C1A1 C 1.078(2) 0.508(2) 0.127(2) 0.0399(8) Uani 0.35 1 d . . P B 1
H1AD H 1.063138 0.504853 0.196245 0.060 Uiso 0.35 1 calc R U P B 1
H1AE H 1.107281 0.444332 0.100063 0.060 Uiso 0.35 1 calc R U P B 1
H1AF H 1.005165 0.523995 0.120143 0.060 Uiso 0.35 1 calc R U P B 1
C21B C 1.4130(8) 0.2068(8) 0.0491(8) 0.0388(6) Uani 0.4 1 d . . P A 2
C23B C 1.2830(8) 0.0840(8) 0.0417(8) 0.0388(6) Uani 0.4 1 d . . P A 2
C25B C 1.366(2) 0.1508(19) 0.1469(19) 0.0386(7) Uani 0.4 1 d . . P A 2
H25A H 1.327163 0.196666 0.199214 0.046 Uiso 0.4 1 calc R U P A 2
H25B H 1.429664 0.116834 0.158364 0.046 Uiso 0.4 1 calc R U P A 2
C24B C 1.274(2) 0.072(2) 0.1491(19) 0.0387(7) Uani 0.4 1 d . . P A 2
H24A H 1.295168 0.004528 0.165067 0.046 Uiso 0.4 1 calc R U P A 2
H24B H 1.194242 0.087411 0.197296 0.046 Uiso 0.4 1 calc R U P A 2
C22B C 1.309(2) 0.196(2) 0.017(2) 0.0387(6) Uani 0.4 1 d . . P A 2
C16A C 1.350(2) 0.2223(19) -0.0978(18) 0.0393(8) Uani 0.4 1 d . . P A 2
H16D H 1.369012 0.292660 -0.112853 0.059 Uiso 0.4 1 calc R U P A 2
H16E H 1.287121 0.207256 -0.116553 0.059 Uiso 0.4 1 calc R U P A 2
H16F H 1.419059 0.183197 -0.134429 0.059 Uiso 0.4 1 calc R U P A 2
C17A C 1.2460(14) 0.2635(13) 0.0110(14) 0.0394(8) Uani 0.6 1 d . . P A 1
H17D H 1.298697 0.257899 -0.058109 0.059 Uiso 0.6 1 calc R U P A 1
H17E H 1.250311 0.330416 0.029234 0.059 Uiso 0.6 1 calc R U P A 1
H17F H 1.166016 0.249814 0.020981 0.059 Uiso 0.6 1 calc R U P A 1
C20A C 0.743(2) 0.2128(19) 0.3223(18) 0.032(2) Uani 0.4 1 d . . P C 2
H20A H 0.761173 0.254069 0.361867 0.038 Uiso 0.4 1 calc R U P C 2
C23A C 0.690(2) 0.075(2) 0.227(2) 0.046(3) Uani 0.4 1 d . . P C 2
H23A H 0.672252 0.025134 0.194361 0.055 Uiso 0.4 1 calc R U P C 2
C22A C 0.601(2) 0.128(2) 0.291(2) 0.040(2) Uani 0.4 1 d . . P C 2
H22A H 0.522011 0.112413 0.306188 0.048 Uiso 0.4 1 calc R U P C 2
C19A C 0.833(2) 0.159(2) 0.254(2) 0.042(2) Uani 0.4 1 d . . P C 2
H19A H 0.911874 0.169807 0.241876 0.051 Uiso 0.4 1 calc R U P C 2
C41 C 1.456(3) 0.145(2) 0.114(3) 0.0388(8) Uani 0.3 1 d . . P A 1
H41A H 1.533264 0.168089 0.103287 0.058 Uiso 0.3 1 calc R U P A 1
H41B H 1.461050 0.076019 0.097873 0.058 Uiso 0.3 1 calc R U P A 1
H41C H 1.401848 0.150562 0.182529 0.058 Uiso 0.3 1 calc R U P A 1
C44 C 1.294(3) 0.016(3) 0.119(3) 0.0391(8) Uani 0.3 1 d . . P A 1
H44A H 1.336702 -0.043331 0.089193 0.059 Uiso 0.3 1 calc R U P A 1
H44B H 1.216015 -0.003152 0.168010 0.059 Uiso 0.3 1 calc R U P A 1
H44C H 1.336002 0.048440 0.149916 0.059 Uiso 0.3 1 calc R U P A 1
C46 C 1.519(4) 0.151(4) -0.024(4) 0.0387(8) Uani 0.2 1 d . . P A 2
H46A H 1.560495 0.116174 0.011811 0.058 Uiso 0.2 1 calc R U P A 2
H46B H 1.572047 0.198066 -0.073993 0.058 Uiso 0.2 1 calc R U P A 2
H46C H 1.492126 0.103029 -0.055132 0.058 Uiso 0.2 1 calc R U P A 2
C45 C 1.379(4) 0.019(4) -0.015(4) 0.0387(8) Uani 0.2 1 d . . P A 2
H45A H 1.449020 0.035443 -0.006979 0.058 Uiso 0.2 1 calc R U P A 2
H45B H 1.393839 0.028165 -0.084487 0.058 Uiso 0.2 1 calc R U P A 2
H45C H 1.357260 -0.049736 0.008608 0.058 Uiso 0.2 1 calc R U P A 2
C13B C 1.079(6) 0.540(5) 0.051(6) 0.0391(9) Uani 0.15 1 d . . P B 2
H13D H 1.049264 0.476149 0.082305 0.059 Uiso 0.15 1 d R U P B 2
H13E H 1.015094 0.583909 0.059375 0.059 Uiso 0.15 1 d R U P B 2
H13F H 1.124984 0.533499 -0.017885 0.059 Uiso 0.15 1 d R U P B 2
C11B C 0.920(6) 0.656(6) 0.139(5) 0.0395(9) Uani 0.15 1 d . . P B 2
H11A H 0.942552 0.591815 0.115190 0.059 Uiso 0.15 1 d R U P B 2
H11B H 0.868222 0.685535 0.111900 0.059 Uiso 0.15 1 d R U P B 2
H11C H 0.880062 0.650655 0.209060 0.059 Uiso 0.15 1 d R U P B 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 Co1 2.737(2) 2_865 ?
Co1 O2 2.043(6) 2_865 ?
Co1 O1 2.020(6) . ?
Co1 N1 2.064(7) 2_766 ?
Co1 O6 2.026(7) . ?
Co1 O5 2.109(7) 2_865 ?
Co2 Co2 2.838(3) 2_755 ?
Co2 O8 2.038(6) 2_755 ?
Co2 O7 1.999(6) . ?
Co2 O3 2.181(8) 2_765 ?
Co2 O4 2.057(7) 1_545 ?
Co2 N4 2.102(7) . ?
O2 C1 1.248(11) . ?
O1 C1 1.258(11) . ?
O8 C18 1.270(11) . ?
N1 C31 1.318(12) . ?
N1 C32 1.341(12) . ?
O6 C10 1.261(11) . ?
O7 C18 1.261(11) . ?
O3 C2 1.232(12) . ?
O4 C2 1.270(11) . ?
N4 C19 1.326(17) . ?
N4 C23 1.341(17) . ?
N4 C23A 1.37(3) . ?
N4 C19A 1.35(3) . ?
O5 C10 1.272(12) . ?
N3 C24 1.350(11) . ?
N3 C28 1.363(11) . ?
C29 C28 1.503(12) . ?
C29 C30 1.367(13) . ?
C29 C33 1.388(13) . ?
C24 C25 1.374(12) . ?
C24 C21 1.496(12) . ?
C1 C11A 1.52(2) . ?
C1 C3B 1.52(5) . ?
C18 C6 1.506(12) . ?
C18 C23B 1.506(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(13) . ?
C3 C10 1.499(14) . ?
C3 C4 1.563(19) . ?
C3 C7 1.556(18) . ?
C3 C41 1.49(3) . ?
C28 C27 1.362(12) . ?
C27 H27 0.9500 . ?
C27 C26 1.389(12) . ?
C13A C2 1.52(3) . ?
C13A C12A 1.61(3) . ?
C13A C14A 1.52(3) . ?
C13A C1A3 1.57(4) . ?
C10 C21B 1.499(14) . ?
C21 C20 1.384(18) . ?
C21 C22 1.391(17) . ?
C21 C20A 1.38(3) . ?
C21 C22A 1.45(2) . ?
C26 C34 1.477(13) . ?
C6 C5 1.557(19) . ?
C6 C7 1.548(19) . ?
C6 C44 1.48(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.383(13) . ?
C2 C1B 1.53(8) . ?
C11A C12A 1.59(2) . ?
C11A C15A 1.53(2) . ?
C11A C1A1 1.37(4) . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.363(13) . ?
O9 C37 1.372(14) . ?
O9 C40 1.279(15) . ?
C34 C39 1.398(15) . ?
C34 C35 1.362(15) . ?
C12A C122 1.45(2) . ?
C12A C121 1.51(2) . ?
C39 H39 0.9500 . ?
C39 C38 1.354(15) . ?
C33 H33 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.34(2) . ?
C20 H20 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.413(16) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C37 C36 1.335(17) . ?
C37 C38 1.382(17) . ?
C23 H23 0.9500 . ?
C23 C22 1.38(2) . ?
C36 H36 0.9500 . ?
C22 H22 0.9500 . ?
C38 H38 0.9500 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.492(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.52(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C7 C17 1.45(2) . ?
C7 C17A 1.53(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C22B 1.52(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1B C2B 1.58(7) . ?
C1B C5B 1.76(6) . ?
C1B C11B 1.40(10) . ?
C3B C2B 1.58(6) . ?
C3B C4B 1.58(5) . ?
C3B C13B 1.59(7) . ?
C2B C8 1.55(5) . ?
C2B C13 1.48(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C4B 1.49(5) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1A3 H1AA 0.9604 . ?
C1A3 H1AB 0.9599 . ?
C1A3 H1AC 0.9596 . ?
C1A1 H1AD 0.9800 . ?
C1A1 H1AE 0.9800 . ?
C1A1 H1AF 0.9800 . ?
C21B C25B 1.49(3) . ?
C21B C22B 1.60(2) . ?
C21B C46 1.55(5) . ?
C23B C24B 1.57(3) . ?
C23B C22B 1.56(3) . ?
C23B C45 1.47(5) . ?
C25B H25A 0.9900 . ?
C25B H25B 0.9900 . ?
C25B C24B 1.59(3) . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
C22B C16A 1.59(4) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C20A H20A 0.9500 . ?
C20A C19A 1.40(3) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.37(3) . ?
C22A H22A 0.9500 . ?
C19A H19A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C13B H13D 0.9601 . ?
C13B H13E 0.9601 . ?
C13B H13F 0.9599 . ?
C11B H11A 0.9600 . ?
C11B H11B 0.9602 . ?
C11B H11C 0.9600 . ?

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 Co1 77.97(19) 2_865 2_865 ?
O2 Co1 N1 93.1(3) 2_865 2_766 ?
O2 Co1 O5 85.8(3) 2_865 2_865 ?
O1 Co1 Co1 87.3(2) . 2_865 ?
O1 Co1 O2 165.1(3) . 2_865 ?
O1 Co1 N1 99.4(3) . 2_766 ?
O1 Co1 O6 93.5(3) . . ?
O1 Co1 O5 86.3(3) . 2_865 ?
N1 Co1 Co1 153.6(2) 2_766 2_865 ?
N1 Co1 O5 89.6(3) 2_766 2_865 ?
O6 Co1 Co1 100.4(2) . 2_865 ?
O6 Co1 O2 91.0(3) . 2_865 ?
O6 Co1 N1 104.7(3) . 2_766 ?
O6 Co1 O5 165.6(3) . 2_865 ?
O5 Co1 Co1 65.22(19) 2_865 2_865 ?
O8 Co2 Co2 75.70(19) 2_755 2_755 ?
O8 Co2 O3 82.9(3) 2_755 2_765 ?
O8 Co2 O4 91.5(3) 2_755 1_545 ?
O8 Co2 N4 92.1(3) 2_755 . ?
O7 Co2 Co2 86.9(2) . 2_755 ?
O7 Co2 O8 162.5(3) . 2_755 ?
O7 Co2 O3 86.3(3) . 2_765 ?
O7 Co2 O4 94.7(3) . 1_545 ?
O7 Co2 N4 101.3(3) . . ?
O3 Co2 Co2 57.47(18) 2_765 2_755 ?
O4 Co2 Co2 104.6(2) 1_545 2_755 ?
O4 Co2 O3 162.0(3) 1_545 2_765 ?
O4 Co2 N4 108.5(3) 1_545 . ?
N4 Co2 Co2 145.0(2) . 2_755 ?
N4 Co2 O3 88.9(3) . 2_765 ?
C1 O2 Co1 130.4(6) . 2_865 ?
C1 O1 Co1 119.9(6) . . ?
C18 O8 Co2 133.1(6) . 2_755 ?
C31 N1 Co1 121.0(6) . 2_766 ?
C31 N1 C32 116.5(8) . . ?
C32 N1 Co1 122.3(6) . 2_766 ?
C10 O6 Co1 106.6(7) . . ?
C18 O7 Co2 121.0(6) . . ?
C2 O3 Co2 155.5(7) . 2_765 ?
C2 O4 Co2 99.8(7) . 1_565 ?
C19 N4 Co2 128.4(8) . . ?
C19 N4 C23 114.6(11) . . ?
C23 N4 Co2 116.4(8) . . ?
C23A N4 Co2 117.8(11) . . ?
C19A N4 Co2 121.8(12) . . ?
C19A N4 C23A 120.4(16) . . ?
C10 O5 Co1 145.5(6) . 2_865 ?
C24 N3 C28 115.6(7) . . ?
C30 C29 C28 121.2(8) . . ?
C30 C29 C33 116.1(8) . . ?
C33 C29 C28 122.6(8) . . ?
N3 C24 C25 123.4(8) . . ?
N3 C24 C21 115.3(7) . . ?
C25 C24 C21 121.2(8) . . ?
O2 C1 O1 124.3(9) . . ?
O2 C1 C11A 113.7(10) . . ?
O2 C1 C3B 127.6(16) . . ?
O1 C1 C11A 121.9(10) . . ?
O1 C1 C3B 108.1(16) . . ?
O8 C18 C6 116.5(9) . . ?
O8 C18 C23B 116.5(9) . . ?
O7 C18 O8 123.3(8) . . ?
O7 C18 C6 120.1(9) . . ?
O7 C18 C23B 120.1(9) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(8) . . ?
C26 C25 H25 119.7 . . ?
C10 C3 C4 113.3(10) . . ?
C10 C3 C7 113.9(10) . . ?
C7 C3 C4 104.0(10) . . ?
C41 C3 C10 109.0(14) . . ?
C41 C3 C4 103.3(16) . . ?
C41 C3 C7 112.9(16) . . ?
N3 C28 C29 115.3(8) . . ?
C27 C28 N3 123.6(8) . . ?
C27 C28 C29 121.1(8) . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 120.9(8) . . ?
C26 C27 H27 119.5 . . ?
C2 C13A C12A 111.7(17) . . ?
C2 C13A C1A3 109(2) . . ?
C14A C13A C2 114.8(19) . . ?
C14A C13A C12A 104.0(18) . . ?
C14A C13A C1A3 113(2) . . ?
C1A3 C13A C12A 104(2) . . ?
O6 C10 O5 122.2(9) . . ?
O6 C10 C3 119.1(10) . . ?
O6 C10 C21B 119.1(10) . . ?
O5 C10 C3 118.6(9) . . ?
O5 C10 C21B 118.6(9) . . ?
C20 C21 C24 123.9(10) . . ?
C20 C21 C22 116.6(11) . . ?
C22 C21 C24 119.3(9) . . ?
C20A C21 C24 124.9(12) . . ?
C20A C21 C22A 115.2(15) . . ?
C22A C21 C24 119.1(12) . . ?
C25 C26 C34 121.9(8) . . ?
C27 C26 C25 115.8(8) . . ?
C27 C26 C34 122.3(8) . . ?
C18 C6 C5 115.0(9) . . ?
C18 C6 C7 114.2(9) . . ?
C7 C6 C5 101.8(11) . . ?
C44 C6 C18 107.1(14) . . ?
C44 C6 C5 112.5(16) . . ?
C44 C6 C7 105.9(16) . . ?
N1 C31 H31 118.2 . . ?
N1 C31 C30 123.6(9) . . ?
C30 C31 H31 118.2 . . ?
O3 C2 O4 122.1(10) . . ?
O3 C2 C13A 118.4(13) . . ?
O3 C2 C1B 125(2) . . ?
O4 C2 C13A 119.5(14) . . ?
O4 C2 C1B 113(2) . . ?
C1 C11A C12A 112.1(13) . . ?
C1 C11A C15A 116.1(13) . . ?
C15A C11A C12A 104.8(15) . . ?
C1A1 C11A C1 113.6(19) . . ?
C1A1 C11A C12A 115.2(18) . . ?
C1A1 C11A C15A 93.6(17) . . ?
C29 C30 C31 120.1(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N1 C32 H32 118.5 . . ?
N1 C32 C33 123.1(9) . . ?
C33 C32 H32 118.5 . . ?
C40 O9 C37 118.6(11) . . ?
C39 C34 C26 121.1(9) . . ?
C35 C34 C26 121.4(10) . . ?
C35 C34 C39 117.4(10) . . ?
C11A C12A C13A 101.0(14) . . ?
C122 C12A C13A 114.2(17) . . ?
C122 C12A C11A 110.4(13) . . ?
C122 C12A C121 110.3(12) . . ?
C121 C12A C13A 110.3(14) . . ?
C121 C12A C11A 110.2(13) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.2(11) . . ?
C38 C39 H39 119.4 . . ?
C29 C33 H33 119.8 . . ?
C32 C33 C29 120.5(9) . . ?
C32 C33 H33 119.8 . . ?
N4 C19 H19 117.0 . . ?
N4 C19 C20 126.0(15) . . ?
C20 C19 H19 117.0 . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.5(14) . . ?
C19 C20 H20 120.3 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.1(11) . . ?
C36 C35 H35 119.4 . . ?
C12A C122 H12A 109.5 . . ?
C12A C122 H12B 109.5 . . ?
C12A C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
O9 C37 C38 116.4(11) . . ?
C36 C37 O9 122.7(11) . . ?
C36 C37 C38 120.3(11) . . ?
N4 C23 H23 118.0 . . ?
N4 C23 C22 124.0(13) . . ?
C22 C23 H23 118.0 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.3(12) . . ?
C37 C36 H36 120.4 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(14) . . ?
C23 C22 H22 120.6 . . ?
C39 C38 C37 120.0(11) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C13A C14A H14A 109.6 . . ?
C13A C14A H14B 109.6 . . ?
H14A C14A H14B 108.1 . . ?
C15A C14A C13A 110.5(15) . . ?
C15A C14A H14A 109.6 . . ?
C15A C14A H14B 109.6 . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 C3 104.6(12) . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C4 C5 C6 108.9(12) . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C11A C15A H15A 110.4 . . ?
C11A C15A H15B 110.4 . . ?
C14A C15A C11A 106.8(13) . . ?
C14A C15A H15A 110.4 . . ?
C14A C15A H15B 110.4 . . ?
H15A C15A H15B 108.6 . . ?
O9 C40 H40A 109.5 . . ?
O9 C40 H40B 109.5 . . ?
O9 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12A C121 H12D 109.5 . . ?
C12A C121 H12E 109.5 . . ?
C12A C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C6 C7 C3 102.6(11) . . ?
C17 C7 C3 113.7(13) . . ?
C17 C7 C6 117.9(15) . . ?
C17 C7 C17A 105.2(14) . . ?
C17A C7 C3 107.6(14) . . ?
C17A C7 C6 109.4(13) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22B C16 H16A 109.5 . . ?
C22B C16 H16B 109.5 . . ?
C22B C16 H16C 109.5 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C1B C2B 113(5) . . ?
C2 C1B C5B 110(3) . . ?
C2B C1B C5B 100(3) . . ?
C11B C1B C2 114(5) . . ?
C11B C1B C2B 125(6) . . ?
C11B C1B C5B 91(5) . . ?
C1 C3B C2B 107(3) . . ?
C1 C3B C4B 121(3) . . ?
C1 C3B C13B 115(3) . . ?
C2B C3B C4B 101(3) . . ?
C2B C3B C13B 84(4) . . ?
C4B C3B C13B 119(4) . . ?
C1B C2B C3B 102(4) . . ?
C8 C2B C1B 109(3) . . ?
C8 C2B C3B 104(3) . . ?
C13 C2B C1B 119(4) . . ?
C13 C2B C3B 120(3) . . ?
C13 C2B C8 100(3) . . ?
C2B C8 H8A 109.5 . . ?
C2B C8 H8B 109.5 . . ?
C2B C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1B C5B H5BA 112.0 . . ?
C1B C5B H5BB 112.0 . . ?
H5BA C5B H5BB 109.7 . . ?
C4B C5B C1B 99(3) . . ?
C4B C5B H5BA 112.0 . . ?
C4B C5B H5BB 112.0 . . ?
C3B C4B H4BA 108.6 . . ?
C3B C4B H4BB 108.6 . . ?
C5B C4B C3B 115(3) . . ?
C5B C4B H4BA 108.6 . . ?
C5B C4B H4BB 108.6 . . ?
H4BA C4B H4BB 107.6 . . ?
C2B C13 H13A 109.5 . . ?
C2B C13 H13B 109.5 . . ?
C2B C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13A C1A3 H1AA 87.6 . . ?
C13A C1A3 H1AB 119.1 . . ?
C13A C1A3 H1AC 118.9 . . ?
H1AA C1A3 H1AB 109.4 . . ?
H1AA C1A3 H1AC 109.5 . . ?
H1AB C1A3 H1AC 109.5 . . ?
C11A C1A1 H1AD 109.5 . . ?
C11A C1A1 H1AE 109.5 . . ?
C11A C1A1 H1AF 109.5 . . ?
H1AD C1A1 H1AE 109.5 . . ?
H1AD C1A1 H1AF 109.5 . . ?
H1AE C1A1 H1AF 109.5 . . ?
C10 C21B C22B 112.0(12) . . ?
C10 C21B C46 111(2) . . ?
C25B C21B C10 115.6(12) . . ?
C25B C21B C22B 101.2(15) . . ?
C25B C21B C46 110(2) . . ?
C46 C21B C22B 107(2) . . ?
C18 C23B C24B 113.7(12) . . ?
C18 C23B C22B 111.2(11) . . ?
C22B C23B C24B 101.1(15) . . ?
C45 C23B C18 110.1(19) . . ?
C45 C23B C24B 106(2) . . ?
C45 C23B C22B 115(3) . . ?
C21B C25B H25A 109.9 . . ?
C21B C25B H25B 109.9 . . ?
C21B C25B C24B 108.7(18) . . ?
H25A C25B H25B 108.3 . . ?
C24B C25B H25A 109.9 . . ?
C24B C25B H25B 109.9 . . ?
C23B C24B C25B 102.7(19) . . ?
C23B C24B H24A 111.2 . . ?
C23B C24B H24B 111.2 . . ?
C25B C24B H24A 111.2 . . ?
C25B C24B H24B 111.2 . . ?
H24A C24B H24B 109.1 . . ?
C16 C22B C21B 111.3(18) . . ?
C16 C22B C23B 114(2) . . ?
C16 C22B C16A 109(2) . . ?
C23B C22B C21B 100.4(16) . . ?
C23B C22B C16A 110.5(18) . . ?
C16A C22B C21B 111.7(18) . . ?
C22B C16A H16D 109.5 . . ?
C22B C16A H16E 109.5 . . ?
C22B C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C7 C17A H17D 109.5 . . ?
C7 C17A H17E 109.5 . . ?
C7 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C21 C20A H20A 118.3 . . ?
C21 C20A C19A 123(2) . . ?
C19A C20A H20A 118.3 . . ?
N4 C23A H23A 118.7 . . ?
C22A C23A N4 123(2) . . ?
C22A C23A H23A 118.7 . . ?
C21 C22A H22A 120.7 . . ?
C23A C22A C21 119(2) . . ?
C23A C22A H22A 120.7 . . ?
N4 C19A C20A 118(2) . . ?
N4 C19A H19A 120.9 . . ?
C20A C19A H19A 120.9 . . ?
C3 C41 H41A 109.5 . . ?
C3 C41 H41B 109.5 . . ?
C3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C6 C44 H44A 109.5 . . ?
C6 C44 H44B 109.5 . . ?
C6 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C21B C46 H46A 109.5 . . ?
C21B C46 H46B 109.5 . . ?
C21B C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23B C45 H45A 109.5 . . ?
C23B C45 H45B 109.5 . . ?
C23B C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C3B C13B H13D 107.8 . . ?
C3B C13B H13E 109.5 . . ?
C3B C13B H13F 111.1 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C1B C11B H11A 109.4 . . ?
C1B C11B H11B 109.5 . . ?
C1B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?

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 C1 O1 -4.7(15) 2_865 . . . ?
Co1 O2 C1 C11A 177.1(10) 2_865 . . . ?
Co1 O2 C1 C3B 176(3) 2_865 . . . ?
Co1 O1 C1 O2 1.5(14) . . . . ?
Co1 O1 C1 C11A 179.6(11) . . . . ?
Co1 O1 C1 C3B -179(2) . . . . ?
Co1 N1 C31 C30 -172.0(9) 2_766 . . . ?
Co1 N1 C32 C33 172.8(10) 2_766 . . . ?
Co1 O6 C10 O5 3.7(11) . . . . ?
Co1 O6 C10 C3 -178.1(7) . . . . ?
Co1 O6 C10 C21B -178.1(7) . . . . ?
Co1 O5 C10 O6 -5.3(17) 2_865 . . . ?
Co1 O5 C10 C3 176.5(7) 2_865 . . . ?
Co1 O5 C10 C21B 176.5(7) 2_865 . . . ?
Co2 O8 C18 O7 1.0(16) 2_755 . . . ?
Co2 O8 C18 C6 178.5(6) 2_755 . . . ?
Co2 O8 C18 C23B 178.5(6) 2_755 . . . ?
Co2 O7 C18 O8 1.8(14) . . . . ?
Co2 O7 C18 C6 -175.6(7) . . . . ?
Co2 O7 C18 C23B -175.6(7) . . . . ?
Co2 O3 C2 O4 -13(2) 2_765 . . . ?
Co2 O3 C2 C13A 165.1(15) 2_765 . . . ?
Co2 O3 C2 C1B 172(3) 2_765 . . . ?
Co2 O4 C2 O3 4.4(10) 1_565 . . . ?
Co2 O4 C2 C13A -173.9(12) 1_565 . . . ?
Co2 O4 C2 C1B 180(2) 1_565 . . . ?
Co2 N4 C19 C20 179.0(13) . . . . ?
Co2 N4 C23 C22 -177.4(13) . . . . ?
Co2 N4 C23A C22A -177(2) . . . . ?
Co2 N4 C19A C20A 178.4(19) . . . . ?
O2 C1 C11A C12A -113.2(13) . . . . ?
O2 C1 C11A C15A 7(2) . . . . ?
O2 C1 C11A C1A1 114.0(18) . . . . ?
O2 C1 C3B C2B -52(3) . . . . ?
O2 C1 C3B C4B -167(3) . . . . ?
O2 C1 C3B C13B 39(6) . . . . ?
O1 C1 C11A C12A 68.5(18) . . . . ?
O1 C1 C11A C15A -171.1(14) . . . . ?
O1 C1 C11A C1A1 -64(2) . . . . ?
O1 C1 C3B C2B 128(2) . . . . ?
O1 C1 C3B C4B 14(5) . . . . ?
O1 C1 C3B C13B -141(4) . . . . ?
O8 C18 C6 C5 2.4(15) . . . . ?
O8 C18 C6 C7 119.7(12) . . . . ?
O8 C18 C6 C44 -123.4(17) . . . . ?
O8 C18 C23B C24B -159.3(13) . . . . ?
O8 C18 C23B C22B 87.4(15) . . . . ?
O8 C18 C23B C45 -41(3) . . . . ?
N1 C31 C30 C29 -3.5(19) . . . . ?
N1 C32 C33 C29 2(2) . . . . ?
O6 C10 C21B C25B 7.8(15) . . . . ?
O6 C10 C21B C22B 123.0(14) . . . . ?
O6 C10 C21B C46 -118(2) . . . . ?
O7 C18 C6 C5 -180.0(11) . . . . ?
O7 C18 C6 C7 -62.7(15) . . . . ?
O7 C18 C6 C44 54.2(18) . . . . ?
O7 C18 C23B C24B 18.3(17) . . . . ?
O7 C18 C23B C22B -95.0(16) . . . . ?
O7 C18 C23B C45 137(3) . . . . ?
O3 C2 C1B C2B 36(4) . . . . ?
O3 C2 C1B C5B 146(3) . . . . ?
O3 C2 C1B C11B -113(5) . . . . ?
O4 C2 C1B C2B -139(2) . . . . ?
O4 C2 C1B C5B -29(4) . . . . ?
O4 C2 C1B C11B 71(5) . . . . ?
N4 C19 C20 C21 -4(3) . . . . ?
N4 C23 C22 C21 -2(3) . . . . ?
N4 C23A C22A C21 5(4) . . . . ?
O5 C10 C21B C25B -174.0(12) . . . . ?
O5 C10 C21B C22B -58.8(15) . . . . ?
O5 C10 C21B C46 61(2) . . . . ?
N3 C24 C25 C26 -2.5(16) . . . . ?
N3 C24 C21 C20 11.6(16) . . . . ?
N3 C24 C21 C22 -164.0(11) . . . . ?
N3 C24 C21 C20A -22.8(19) . . . . ?
N3 C24 C21 C22A 146.7(16) . . . . ?
N3 C28 C27 C26 -0.3(16) . . . . ?
C29 C28 C27 C26 -179.6(10) . . . . ?
C24 N3 C28 C29 179.3(8) . . . . ?
C24 N3 C28 C27 -0.1(14) . . . . ?
C24 C25 C26 C27 2.0(16) . . . . ?
C24 C25 C26 C34 -178.3(10) . . . . ?
C24 C21 C20 C19 -179.6(13) . . . . ?
C24 C21 C22 C23 -177.9(13) . . . . ?
C24 C21 C20A C19A -176(2) . . . . ?
C24 C21 C22A C23A 177(2) . . . . ?
C1 C11A C12A C13A 162.0(16) . . . . ?
C1 C11A C12A C122 40.8(18) . . . . ?
C1 C11A C12A C121 -81.3(16) . . . . ?
C1 C11A C15A C14A -150.3(15) . . . . ?
C1 C3B C2B C1B -170(3) . . . . ?
C1 C3B C2B C8 76(3) . . . . ?
C1 C3B C2B C13 -35(4) . . . . ?
C1 C3B C4B C5B 136(4) . . . . ?
C18 C6 C5 C4 149.6(13) . . . . ?
C18 C6 C7 C3 -164.9(10) . . . . ?
C18 C6 C7 C17 69.3(17) . . . . ?
C18 C6 C7 C17A -50.8(17) . . . . ?
C18 C23B C24B C25B -152.7(14) . . . . ?
C18 C23B C22B C16 51(2) . . . . ?
C18 C23B C22B C21B 170.4(11) . . . . ?
C18 C23B C22B C16A -71.6(18) . . . . ?
C25 C24 C21 C20 -166.5(12) . . . . ?
C25 C24 C21 C22 18.0(16) . . . . ?
C25 C24 C21 C20A 159.2(16) . . . . ?
C25 C24 C21 C22A -31.4(19) . . . . ?
C25 C26 C34 C39 -37.9(17) . . . . ?
C25 C26 C34 C35 146.2(13) . . . . ?
C3 C4 C5 C6 -0.5(18) . . . . ?
C28 N3 C24 C25 1.5(14) . . . . ?
C28 N3 C24 C21 -176.5(8) . . . . ?
C28 C29 C30 C31 -179.1(10) . . . . ?
C28 C29 C33 C32 179.9(11) . . . . ?
C28 C27 C26 C25 -0.6(16) . . . . ?
C28 C27 C26 C34 179.7(11) . . . . ?
C27 C26 C34 C39 141.7(12) . . . . ?
C27 C26 C34 C35 -34.1(19) . . . . ?
C13A C14A C15A C11A 5(2) . . . . ?
C10 C3 C4 C5 -149.1(12) . . . . ?
C10 C3 C7 C6 164.8(10) . . . . ?
C10 C3 C7 C17 -66.7(17) . . . . ?
C10 C3 C7 C17A 49.4(16) . . . . ?
C10 C21B C25B C24B 146.7(15) . . . . ?
C10 C21B C22B C16 -49(2) . . . . ?
C10 C21B C22B C23B -170.0(11) . . . . ?
C10 C21B C22B C16A 73(2) . . . . ?
C21 C24 C25 C26 175.4(10) . . . . ?
C21 C20A C19A N4 -9(4) . . . . ?
C26 C34 C39 C38 -179.6(12) . . . . ?
C26 C34 C35 C36 -178.1(14) . . . . ?
C31 N1 C32 C33 -1.5(18) . . . . ?
C2 C13A C12A C11A -156.0(16) . . . . ?
C2 C13A C12A C122 -38(2) . . . . ?
C2 C13A C12A C121 87(2) . . . . ?
C2 C13A C14A C15A 139.6(17) . . . . ?
C2 C1B C2B C3B 165(3) . . . . ?
C2 C1B C2B C8 -85(4) . . . . ?
C2 C1B C2B C13 29(5) . . . . ?
C2 C1B C5B C4B -154(4) . . . . ?
C30 C29 C28 N3 163.7(10) . . . . ?
C30 C29 C28 C27 -16.9(15) . . . . ?
C30 C29 C33 C32 -2.7(18) . . . . ?
C32 N1 C31 C30 2.4(17) . . . . ?
O9 C37 C36 C35 -177.5(16) . . . . ?
O9 C37 C38 C39 -179.6(13) . . . . ?
C34 C39 C38 C37 -4(2) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C12A C13A C2 O3 92.1(16) . . . . ?
C12A C13A C2 O4 -89(2) . . . . ?
C12A C13A C14A C15A 17(2) . . . . ?
C12A C11A C15A C14A -26.1(19) . . . . ?
C39 C34 C35 C36 6(2) . . . . ?
C33 C29 C28 N3 -19.0(15) . . . . ?
C33 C29 C28 C27 160.4(11) . . . . ?
C33 C29 C30 C31 3.5(17) . . . . ?
C19 N4 C23 C22 -5(2) . . . . ?
C20 C21 C22 C23 6(2) . . . . ?
C35 C34 C39 C38 -3.6(19) . . . . ?
C23 N4 C19 C20 8(2) . . . . ?
C36 C37 C38 C39 9(2) . . . . ?
C22 C21 C20 C19 -4(2) . . . . ?
C38 C37 C36 C35 -7(3) . . . . ?
C14A C13A C2 O3 -26(2) . . . . ?
C14A C13A C2 O4 152.4(15) . . . . ?
C14A C13A C12A C11A -32(2) . . . . ?
C14A C13A C12A C122 87(2) . . . . ?
C14A C13A C12A C121 -148.3(17) . . . . ?
C4 C3 C10 O6 -150.3(10) . . . . ?
C4 C3 C10 O5 28.0(13) . . . . ?
C4 C3 C7 C6 41.0(15) . . . . ?
C4 C3 C7 C17 169.5(15) . . . . ?
C4 C3 C7 C17A -74.4(15) . . . . ?
C5 C6 C7 C3 -40.2(14) . . . . ?
C5 C6 C7 C17 -166.0(14) . . . . ?
C5 C6 C7 C17A 73.8(14) . . . . ?
C15A C11A C12A C13A 35.3(19) . . . . ?
C15A C11A C12A C122 -85.9(16) . . . . ?
C15A C11A C12A C121 151.9(13) . . . . ?
C40 O9 C37 C36 -7(3) . . . . ?
C40 O9 C37 C38 -178.2(17) . . . . ?
C7 C3 C10 O6 91.1(13) . . . . ?
C7 C3 C10 O5 -90.7(13) . . . . ?
C7 C3 C4 C5 -24.9(16) . . . . ?
C7 C6 C5 C4 25.5(16) . . . . ?
C1B C5B C4B C3B 10(4) . . . . ?
C2B C1B C5B C4B -36(4) . . . . ?
C2B C3B C4B C5B 18(4) . . . . ?
C5B C1B C2B C3B 48(4) . . . . ?
C5B C1B C2B C8 158(3) . . . . ?
C5B C1B C2B C13 -88(5) . . . . ?
C4B C3B C2B C1B -42(4) . . . . ?
C4B C3B C2B C8 -156(3) . . . . ?
C4B C3B C2B C13 93(4) . . . . ?
C1A3 C13A C2 O3 -153.2(15) . . . . ?
C1A3 C13A C2 O4 25(2) . . . . ?
C1A3 C13A C12A C11A 87(2) . . . . ?
C1A3 C13A C12A C122 -154.8(18) . . . . ?
C1A3 C13A C12A C121 -30(2) . . . . ?
C1A3 C13A C14A C15A -95(2) . . . . ?
C1A1 C11A C12A C13A -66(2) . . . . ?
C1A1 C11A C12A C122 172.7(18) . . . . ?
C1A1 C11A C12A C121 51(2) . . . . ?
C1A1 C11A C15A C14A 91.2(19) . . . . ?
C21B C25B C24B C23B 4(2) . . . . ?
C25B C21B C22B C16 75(2) . . . . ?
C25B C21B C22B C23B -46.4(18) . . . . ?
C25B C21B C22B C16A -163.5(19) . . . . ?
C24B C23B C22B C16 -70(2) . . . . ?
C24B C23B C22B C21B 49.3(17) . . . . ?
C24B C23B C22B C16A 167.4(17) . . . . ?
C22B C21B C25B C24B 25(2) . . . . ?
C22B C23B C24B C25B -33.4(19) . . . . ?
C20A C21 C22A C23A -12(3) . . . . ?
C23A N4 C19A C20A 0(4) . . . . ?
C22A C21 C20A C19A 15(3) . . . . ?
C19A N4 C23A C22A 2(4) . . . . ?
C41 C3 C10 O6 -35.9(18) . . . . ?
C41 C3 C10 O5 142.3(16) . . . . ?
C41 C3 C4 C5 93.2(18) . . . . ?
C41 C3 C7 C6 -70.2(19) . . . . ?
C41 C3 C7 C17 58(2) . . . . ?
C41 C3 C7 C17A 174.4(17) . . . . ?
C44 C6 C5 C4 -87(2) . . . . ?
C44 C6 C7 C3 77.5(18) . . . . ?
C44 C6 C7 C17 -48(2) . . . . ?
C44 C6 C7 C17A -168.5(17) . . . . ?
C46 C21B C25B C24B -87(3) . . . . ?
C46 C21B C22B C16 -171(3) . . . . ?
C46 C21B C22B C23B 68(3) . . . . ?
C46 C21B C22B C16A -49(3) . . . . ?
C45 C23B C24B C25B 86(3) . . . . ?
C45 C23B C22B C16 177(3) . . . . ?
C45 C23B C22B C21B -64(3) . . . . ?
C45 C23B C22B C16A 54(3) . . . . ?
C13B C3B C2B C1B 76(4) . . . . ?
C13B C3B C2B C8 -38(4) . . . . ?
C13B C3B C2B C13 -149(4) . . . . ?
C13B C3B C4B C5B -70(6) . . . . ?
C11B C1B C2B C3B -50(6) . . . . ?
C11B C1B C2B C8 60(7) . . . . ?
C11B C1B C2B C13 174(5) . . . . ?
C11B C1B C5B C4B 90(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 184 electrons were
found in a volume of 737Å^3 in 1 void per unit cell.
This is consistent with the presence of 4[CH3CN] per Formula Unit 
which account for 176 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.072 0.000 0.500 737.0 183.6 '8 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1952126'
loop_
_audit_author_name
_audit_author_address
'Ajit Kumar Kharwar'
;IISER BHOPAL
India
;
_audit_update_record             
;
2019-09-07 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_audit_creation_date             2019-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18.5 Co1.5 N2.5 O7.5 S1.5, C H1.5 N0.25'
_chemical_formula_sum            'C24 H20 Co1.50 N2.75 O7.50 S1.50'
_chemical_formula_weight         603.41
_chemical_melting_point          ?
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'

_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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.8382(6)
_cell_length_b                   22.0240(15)
_cell_length_c                   13.1803(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.926(2)
_cell_angle_gamma                90
_cell_volume                     2746.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       pink
_exptl_crystal_F_000             1231
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.52
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            60653
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.111
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      147.53
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4228
_reflns_number_total             5022
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.066
_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)+(0.0362P)²+5.4589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0886
_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
2. Restrained distances
 N4-C16_$1
 1.3 with sigma of 0.01
 N2-C10 \\sim N2-C12 \\sim N2-C11
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 N2, C10, C12, C11, O1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O1, C13, N3, C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C13(0.5) H13(0.5) N2(0.5) C10(0.5) H10(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) H12C(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C14(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) N3(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C30(0.5)
 H30A(0.5) H30B(0.5) H30C(0.5) N4(0.25) C16(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 H17C(0.5)
 Fixed Uiso: N4(0.1) C16(0.1) C17(0.1)
 Fixed X: N4(0.5)
 Fixed Y: N4(0.5)
 Fixed Z: N4(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C27(H27), C3(H3), C18(H18), C24(H24), C22(H22), C19(H19), C9(H9),
 C28(H28), C21(H21), C13(H13), C10(H10)
6.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C30(H30A,H30B,H30C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.000000 0.500000 0.000000 0.00707(13) Uani 1 2 d S T P . .
Co2 Co 0.11224(4) 0.54709(2) 0.25739(3) 0.00881(11) Uani 1 1 d . . . . .
S1 S 0.10252(10) 0.750000 0.13198(7) 0.0112(2) Uani 1 2 d S T P . .
S2 S 0.58409(7) 0.53160(3) 0.20874(6) 0.01536(17) Uani 1 1 d . . . . .
O7 O 0.89077(19) 0.55841(9) 0.26135(15) 0.0140(4) Uani 1 1 d . . . . .
O6 O 0.94426(19) 0.50143(8) 0.14218(14) 0.0103(4) Uani 1 1 d . . . . .
O5 O 0.0632(2) 0.58947(8) 0.00675(15) 0.0128(4) Uani 1 1 d . . . . .
O3 O 0.20854(19) 0.46787(9) 0.07719(15) 0.0131(4) Uani 1 1 d . . . . .
O1 O 0.1988(2) 0.59441(9) 0.39633(16) 0.0215(4) Uani 1 1 d . U . . .
O2 O 0.29461(19) 0.52500(9) 0.22210(15) 0.0148(4) Uani 1 1 d . . . . .
O4 O 0.0960(2) 0.62444(8) 0.17226(15) 0.0152(4) Uani 1 1 d . . . . .
N1 N 0.1201(2) 0.46538(10) 0.34548(18) 0.0136(5) Uani 1 1 d . . . . .
N5 N 0.1313(3) 0.250000 0.4726(3) 0.0130(7) Uani 1 2 d S T P . .
C4 C 0.6525(3) 0.45022(13) 0.0922(2) 0.0143(6) Uani 1 1 d . . . . .
H4 H 0.705675 0.425663 0.057748 0.017 Uiso 1 1 calc R . . . .
C5 C 0.7080(3) 0.49765(13) 0.1570(2) 0.0127(6) Uani 1 1 d . . . . .
O8 O 0.2878(4) 0.250000 1.1383(3) 0.0501(11) Uani 1 2 d S T P . .
C7 C 0.0815(3) 0.63060(12) 0.0746(2) 0.0109(6) Uani 1 1 d . . . . .
C26 C 0.2156(4) 0.250000 0.8113(3) 0.0135(8) Uani 1 2 d S T P . .
C8 C 0.0862(3) 0.69430(12) 0.0384(2) 0.0133(6) Uani 1 1 d . . . . .
C23 C 0.1438(3) 0.30204(12) 0.5271(2) 0.0129(6) Uani 1 1 d . . . . .
C6 C 0.8538(3) 0.52115(12) 0.1872(2) 0.0101(6) Uani 1 1 d . . . . .
C1 C 0.3067(3) 0.49224(12) 0.1463(2) 0.0122(6) Uani 1 1 d . . . . .
C2 C 0.4546(3) 0.48268(13) 0.1404(2) 0.0126(6) Uani 1 1 d . . . . .
C25 C 0.1841(4) 0.250000 0.6943(3) 0.0119(8) Uani 1 2 d S T P . .
C27 C 0.2282(3) 0.30424(13) 0.8684(2) 0.0181(7) Uani 1 1 d . . . . .
H27 H 0.220085 0.341792 0.831803 0.022 Uiso 1 1 calc R . . . .
C3 C 0.5068(3) 0.44178(13) 0.0822(2) 0.0144(6) Uani 1 1 d . . . . .
H3 H 0.451107 0.411064 0.039779 0.017 Uiso 1 1 calc R . . . .
C20 C 0.1325(3) 0.35876(13) 0.4642(2) 0.0140(6) Uani 1 1 d . . . . .
C18 C 0.1278(3) 0.46676(13) 0.4480(2) 0.0182(7) Uani 1 1 d . . . . .
H18 H 0.129364 0.505245 0.480787 0.022 Uiso 1 1 calc R . . . .
C24 C 0.1697(3) 0.30366(13) 0.6367(2) 0.0150(6) Uani 1 1 d . . . . .
H24 H 0.177566 0.341614 0.672140 0.018 Uiso 1 1 calc R . . . .
C22 C 0.1157(4) 0.41047(14) 0.3016(2) 0.0247(7) Uani 1 1 d . . . . .
H22 H 0.108250 0.408111 0.228291 0.030 Uiso 1 1 calc R . . . .
C19 C 0.1337(3) 0.41565(13) 0.5089(2) 0.0202(7) Uani 1 1 d . . . . .
H19 H 0.138479 0.419393 0.581597 0.024 Uiso 1 1 calc R . . . .
C9 C 0.0691(3) 0.71782(13) -0.0602(2) 0.0180(6) Uani 1 1 d . . . . .
H9 H 0.058387 0.693795 -0.121768 0.022 Uiso 1 1 calc R . . . .
C28 C 0.2522(3) 0.30461(15) 0.9772(2) 0.0234(7) Uani 1 1 d . . . . .
H28 H 0.259667 0.342039 1.014170 0.028 Uiso 1 1 calc R . . B .
C21 C 0.1214(4) 0.35716(14) 0.3571(2) 0.0260(8) Uani 1 1 d . . . . .
H21 H 0.117734 0.319265 0.321990 0.031 Uiso 1 1 calc R . . . .
C29 C 0.2653(5) 0.250000 1.0318(3) 0.0246(10) Uani 1 2 d S T P B .
C13 C 0.3260(7) 0.5882(3) 0.4417(5) 0.0269(13) Uani 0.5 1 d . U . A -2
H13 H 0.389322 0.578344 0.401241 0.032 Uiso 0.5 1 calc R . . A -2
N2 N 0.2178(6) 0.68159(19) 0.4974(3) 0.0300(10) Uani 0.5 1 d D U . A -1
C10 C 0.1859(6) 0.6514(3) 0.4038(5) 0.0236(10) Uani 0.5 1 d D U . A -1
H10 H 0.152116 0.674255 0.340749 0.028 Uiso 0.5 1 calc R . . A -1
C12 C 0.2606(14) 0.6532(4) 0.5926(6) 0.071(3) Uani 0.5 1 d D U . A -1
H12A H 0.251842 0.609133 0.582157 0.107 Uiso 0.5 1 calc GR . . A -1
H12B H 0.201301 0.666343 0.637286 0.107 Uiso 0.5 1 calc GR . . A -1
H12C H 0.359401 0.663568 0.626738 0.107 Uiso 0.5 1 calc GR . . A -1
C11 C 0.2068(7) 0.7432(3) 0.4969(5) 0.0378(12) Uani 0.5 1 d D U . A -1
H11A H 0.301365 0.761120 0.520227 0.057 Uiso 0.5 1 calc GR . . A -1
H11B H 0.151288 0.755626 0.544751 0.057 Uiso 0.5 1 calc GR . . A -1
H11C H 0.159674 0.757090 0.425224 0.057 Uiso 0.5 1 calc GR . . A -1
C14 C 0.2864(8) 0.6091(3) 0.6135(5) 0.0322(15) Uani 0.5 1 d . U . A -2
H14A H 0.189253 0.615656 0.570180 0.048 Uiso 0.5 1 calc GR . . A -2
H14B H 0.321056 0.645932 0.654033 0.048 Uiso 0.5 1 calc GR . . A -2
H14C H 0.288152 0.575209 0.662098 0.048 Uiso 0.5 1 calc GR . . A -2
N3 N 0.3764(6) 0.5949(3) 0.5455(4) 0.0328(12) Uani 0.5 1 d . U . A -2
C15 C 0.5333(8) 0.5873(4) 0.6004(7) 0.0388(15) Uani 0.5 1 d . U . A -2
H15A H 0.549676 0.547354 0.634385 0.058 Uiso 0.5 1 calc GR . . A -2
H15B H 0.563870 0.619089 0.653735 0.058 Uiso 0.5 1 calc GR . . A -2
H15C H 0.587356 0.590488 0.548208 0.058 Uiso 0.5 1 calc GR . . A -2
C30 C 0.3210(9) 0.2941(4) 1.2003(5) 0.041(2) Uani 0.5 1 d . . . B -1
H30A H 0.407208 0.313027 1.191627 0.061 Uiso 0.5 1 calc GR . . B -1
H30B H 0.337610 0.279784 1.273086 0.061 Uiso 0.5 1 calc GR . . B -1
H30C H 0.244023 0.323850 1.184579 0.061 Uiso 0.5 1 calc GR . . B -1
N4 N 0.500000 0.500000 0.500000 0.100 Uiso 0.5 2 d DS T P C 3
C16 C 0.4756(15) 0.4460(5) 0.4570(11) 0.100 Uiso 0.5 1 d D . . C 3
C17 C 0.4579(16) 0.3834(7) 0.4215(13) 0.100 Uiso 0.5 1 d . . . C 3
H17A H 0.471213 0.356462 0.482637 0.150 Uiso 0.5 1 calc GR . . C 3
H17B H 0.527936 0.373676 0.383541 0.150 Uiso 0.5 1 calc GR . . C 3
H17C H 0.362599 0.377791 0.374401 0.150 Uiso 0.5 1 calc GR . . C 3


_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 O6 2.0922(18) 1_455 ?
Co1 O6 2.0922(18) 3_665 ?
Co1 O5 2.0607(18) 3_565 ?
Co1 O5 2.0607(18) . ?
Co1 O3 2.1447(18) . ?
Co1 O3 2.1447(18) 3_565 ?
Co2 O7 2.2079(19) 1_455 ?
Co2 O6 2.1613(18) 1_455 ?
Co2 O1 2.076(2) . ?
Co2 O2 2.0322(19) . ?
Co2 O4 2.0218(19) . ?
Co2 N1 2.132(2) . ?
S1 C8 1.716(3) . ?
S1 C8 1.716(3) 4_575 ?
S2 C5 1.722(3) . ?
S2 C2 1.722(3) . ?
O7 C6 1.251(3) . ?
O6 C6 1.274(3) . ?
O5 C7 1.250(3) . ?
O3 C1 1.252(3) . ?
O1 C13 1.238(7) . ?
O1 C10 1.269(6) . ?
O2 C1 1.264(3) . ?
O4 C7 1.264(3) . ?
N1 C18 1.332(4) . ?
N1 C22 1.336(4) . ?
N5 C23 1.340(3) . ?
N5 C23 1.340(3) 4_565 ?
C4 C5 1.365(4) . ?
C4 C3 1.416(4) . ?
C5 C6 1.473(4) . ?
O8 C29 1.360(6) . ?
O8 C30 1.252(7) . ?
C7 C8 1.487(4) . ?
C26 C25 1.487(6) . ?
C26 C27 1.400(4) . ?
C26 C27 1.400(4) 4_565 ?
C8 C9 1.366(4) . ?
C23 C20 1.487(4) . ?
C23 C24 1.397(4) . ?
C1 C2 1.494(4) . ?
C2 C3 1.370(4) . ?
C25 C24 1.390(3) . ?
C25 C24 1.390(3) 4_565 ?
C27 C28 1.388(4) . ?
C20 C19 1.383(4) . ?
C20 C21 1.386(4) . ?
C18 C19 1.375(4) . ?
C22 C21 1.376(4) . ?
C9 C9 1.417(6) 4_575 ?
C28 C29 1.389(4) . ?
C13 N3 1.329(8) . ?
N2 C10 1.360(5) . ?
N2 C12 1.360(5) . ?
N2 C11 1.360(5) . ?
C14 N3 1.457(10) . ?
N3 C15 1.523(10) . ?
N4 C16 1.310(9) 3_666 ?
N4 C16 1.310(9) . ?
C16 C17 1.452(16) . ?

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
O6 Co1 O6 180.00(10) 3_665 1_455 ?
O6 Co1 O3 88.17(7) 1_455 3_565 ?
O6 Co1 O3 91.82(7) 1_455 . ?
O6 Co1 O3 91.83(7) 3_665 3_565 ?
O6 Co1 O3 88.18(7) 3_665 . ?
O5 Co1 O6 95.57(7) 3_565 3_665 ?
O5 Co1 O6 84.43(7) . 3_665 ?
O5 Co1 O6 95.57(7) . 1_455 ?
O5 Co1 O6 84.43(7) 3_565 1_455 ?
O5 Co1 O5 180.0 3_565 . ?
O5 Co1 O3 86.72(7) 3_565 . ?
O5 Co1 O3 93.28(7) 3_565 3_565 ?
O5 Co1 O3 93.28(7) . . ?
O5 Co1 O3 86.73(7) . 3_565 ?
O3 Co1 O3 180.0 3_565 . ?
O6 Co2 O7 59.99(7) 1_455 1_455 ?
O1 Co2 O7 95.22(8) . 1_455 ?
O1 Co2 O6 154.54(8) . 1_455 ?
O1 Co2 N1 89.92(9) . . ?
O2 Co2 O7 166.27(8) . 1_455 ?
O2 Co2 O6 106.30(7) . 1_455 ?
O2 Co2 O1 98.51(8) . . ?
O2 Co2 N1 91.17(9) . . ?
O4 Co2 O7 89.41(8) . 1_455 ?
O4 Co2 O6 94.21(8) . 1_455 ?
O4 Co2 O1 90.99(8) . . ?
O4 Co2 O2 90.86(8) . . ?
O4 Co2 N1 177.63(9) . . ?
N1 Co2 O7 88.33(8) . 1_455 ?
N1 Co2 O6 84.04(8) . 1_455 ?
C8 S1 C8 91.27(19) . 4_575 ?
C5 S2 C2 91.34(13) . . ?
C6 O7 Co2 89.14(16) . 1_655 ?
Co1 O6 Co2 107.36(8) 1_655 1_655 ?
C6 O6 Co1 144.17(17) . 1_655 ?
C6 O6 Co2 90.66(16) . 1_655 ?
C7 O5 Co1 134.94(18) . . ?
C1 O3 Co1 130.54(18) . . ?
C13 O1 Co2 119.1(3) . . ?
C10 O1 Co2 122.7(3) . . ?
C1 O2 Co2 126.72(18) . . ?
C7 O4 Co2 128.73(18) . . ?
C18 N1 Co2 121.10(19) . . ?
C18 N1 C22 116.5(2) . . ?
C22 N1 Co2 122.42(19) . . ?
C23 N5 C23 117.6(3) . 4_565 ?
C5 C4 C3 112.3(3) . . ?
C4 C5 S2 112.0(2) . . ?
C4 C5 C6 129.1(3) . . ?
C6 C5 S2 118.9(2) . . ?
C30 O8 C29 127.8(4) . . ?
O5 C7 O4 127.2(2) . . ?
O5 C7 C8 117.8(2) . . ?
O4 C7 C8 115.1(2) . . ?
C27 C26 C25 121.39(18) . . ?
C27 C26 C25 121.39(18) 4_565 . ?
C27 C26 C27 117.2(4) 4_565 . ?
C7 C8 S1 116.7(2) . . ?
C9 C8 S1 112.1(2) . . ?
C9 C8 C7 131.0(3) . . ?
N5 C23 C20 116.0(2) . . ?
N5 C23 C24 122.7(3) . . ?
C24 C23 C20 121.3(3) . . ?
O7 C6 O6 119.8(2) . . ?
O7 C6 C5 119.7(2) . . ?
O6 C6 C5 120.5(2) . . ?
O3 C1 O2 126.8(2) . . ?
O3 C1 C2 118.0(2) . . ?
O2 C1 C2 115.2(2) . . ?
C1 C2 S2 118.4(2) . . ?
C3 C2 S2 111.5(2) . . ?
C3 C2 C1 129.9(3) . . ?
C24 C25 C26 121.79(18) . . ?
C24 C25 C26 121.79(18) 4_565 . ?
C24 C25 C24 116.4(4) 4_565 . ?
C28 C27 C26 121.8(3) . . ?
C2 C3 C4 112.8(3) . . ?
C19 C20 C23 122.2(3) . . ?
C19 C20 C21 116.5(3) . . ?
C21 C20 C23 121.3(3) . . ?
N1 C18 C19 123.7(3) . . ?
C25 C24 C23 120.3(3) . . ?
N1 C22 C21 123.4(3) . . ?
C18 C19 C20 119.9(3) . . ?
C8 C9 C9 112.29(17) . 4_575 ?
C27 C28 C29 119.7(3) . . ?
C22 C21 C20 120.0(3) . . ?
O8 C29 C28 120.0(2) . 4_565 ?
O8 C29 C28 120.0(2) . . ?
C28 C29 C28 119.9(4) . 4_565 ?
O1 C13 N3 121.9(6) . . ?
C10 N2 C12 123.2(6) . . ?
C10 N2 C11 118.9(5) . . ?
C11 N2 C12 117.9(5) . . ?
O1 C10 N2 123.4(6) . . ?
C13 N3 C14 122.6(6) . . ?
C13 N3 C15 121.3(6) . . ?
C14 N3 C15 116.1(6) . . ?
C16 N4 C16 180.0(4) 3_666 . ?
N4 C16 C17 173.2(15) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 106 electrons were 
found in a volume of 406Å^3 in 1 void. 
This is consistent with the presence of 
0.5[C2H3N], 1[C3H7NO] per formula unit 
which account for 102 electrons.
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1952128'
loop_
_audit_author_name
_audit_author_address
'AJIT KUMAR KHARWAR'
;IISER BHOPAL
India
;
_audit_update_record             
;
2020-01-03 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_audit_creation_date             2020-01-01
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H33 Co2 N3 O11, 3[C2H3N]'
_chemical_formula_sum            'C56 H42 Co2 N6 O11'
_chemical_formula_weight         1092.81
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'

_cell_length_a                   15.2801(11)
_cell_length_b                   23.9780(17)
_cell_length_c                   28.247(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10349.2(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.676
_cell_measurement_theta_min      2.228
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.41
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1699
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61247
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.464
_diffrn_reflns_theta_max         24.464
_diffrn_reflns_theta_min         2.276
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
There is complicated disorder present here, where the end of the ligand containing the O-Me group is disordered over two positions. This disorder is 'concealed' by symmetry -- i.e. both disordered parts are the same entity. Intermingled with this are also an estimated two disordered MeCN solvent molecules which can not be sensibly modelled well (we tried), giving rise to residual density peaks in this part. Given the complexity of the model, this appears to be the sensible thing to do.
A solvent mask has also been used, identifying a further molecule of MeCN in the masked area.
The masked, as well as the estimated molecules of solvation, have been included in the formula unit and all follow-on quantities.
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2978
_reflns_number_total             4287
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     352
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0836
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²+138.3510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2314
_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
2. Restrained planarity
 N1A, C6, C00K, C7, C5, C0
 with sigma of 0.001
 N1B, C6A, C9, C7A, C5A, C0A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C6A) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C00K) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O6(0.5) C00V(0.5) H00V(0.5) C00O(0.5) C00W(0.5) C00Z(0.5)
 H00Z(0.5) C011(0.5) H011(0.5) C00R(0.5) C012(0.5) H012(0.5) C010(0.5)
 H010(0.5) C00X(0.5) C00Y(0.5) H00Y(0.5) C8(0.5) N1A(0.5) C6(0.5) H6(0.5)
 C00K(0.5) H00K(0.5) C7(0.5) C5(0.5) H5(0.5) C0(0.5) H0(0.5) N1B(0.5) C6A(0.5)
 H6A(0.5) C9(0.5) H9(0.5) C7A(0.5) C5A(0.5) H5A(0.5) C0A(0.5) H0A(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5)
6.a Riding coordinates:
 C00V(H00V)
6.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C2(H2), C3(H3), C1(H1), C00I(H00I), C00D(H00D), C4(H4),
 C00P(H00P), C00Z(H00Z), C011(H011), C012(H012), C010(H010), C00Y(H00Y), C6(H6),
  C00K(H00K), C5(H5), C0(H0), C6A(H6A), C9(H9), C5A(H5A), C0A(H0A)
6.c Fitted hexagon refined as free rotating group:
 C00E(C00F,C2,C00G,C3,C1), C00L(C00I,C00D,C00C,C4,C00P), C00W(C00Z,C011,C00R,
 C012,C010)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Co01 Co 0.93701(5) 0.49282(3) 0.53278(3) 0.0186(3) Uani 1 1 d . . . . .
O4 O 0.6300(3) 0.04200(18) 0.48726(16) 0.0267(10) Uani 1 1 d . . . A -2
O2 O 1.0040(3) 0.4382(2) 0.43947(16) 0.0316(11) Uani 1 1 d . . . . .
O1 O 0.9017(3) 0.42517(18) 0.49504(16) 0.0284(10) Uani 1 1 d . . . . .
O3 O 0.5264(3) 0.0551(2) 0.43191(17) 0.0380(12) Uani 1 1 d . . . . .
O5 O 0.8182(4) 0.2228(2) 0.35885(19) 0.0552(15) Uani 1 1 d . . . . .
C00A C 0.9406(4) 0.4115(3) 0.4571(2) 0.0217(12) Uani 1 1 d . . . . .
C00B C 0.6008(5) 0.0652(3) 0.4500(2) 0.0263(13) Uani 1 1 d . . . . .
C00E C 0.9085(3) 0.36171(16) 0.43179(14) 0.0258(13) Uani 1 1 d G . . . .
C00F C 0.8403(3) 0.33076(18) 0.45105(14) 0.0370(17) Uani 1 1 d G . . . .
H00F H 0.814865 0.341671 0.480315 0.044 Uiso 1 1 calc R U . . .
C2 C 0.8093(3) 0.28386(18) 0.42749(17) 0.045(2) Uani 1 1 d G . . . .
H2 H 0.762673 0.262711 0.440657 0.054 Uiso 1 1 calc R U . . .
C00G C 0.8465(3) 0.26790(17) 0.38467(16) 0.0390(18) Uani 1 1 d G . . . .
C3 C 0.9146(4) 0.2988(2) 0.36541(14) 0.055(3) Uani 1 1 d G . . . .
H3 H 0.940051 0.287941 0.336146 0.066 Uiso 1 1 calc R U . . .
C1 C 0.9456(3) 0.34575(19) 0.38897(16) 0.045(2) Uani 1 1 d G . . . .
H1 H 0.992244 0.366902 0.375805 0.054 Uiso 1 1 calc R U . . .
C00L C 0.7647(3) 0.1847(2) 0.38129(17) 0.0448(17) Uani 1 1 d G . . . .
C00I C 0.7992(2) 0.1495(2) 0.41566(18) 0.0423(17) Uani 1 1 d G . . . .
H00I H 0.859294 0.152141 0.424045 0.051 Uiso 1 1 calc R U . . .
C00D C 0.7458(3) 0.11045(18) 0.43776(15) 0.0332(15) Uani 1 1 d G . . . .
H00D H 0.769406 0.086408 0.461256 0.040 Uiso 1 1 calc R U . . .
C00C C 0.6579(3) 0.10659(19) 0.42550(16) 0.0314(14) Uani 1 1 d G . . . .
C4 C 0.6235(3) 0.1418(3) 0.3911(2) 0.074(3) Uani 1 1 d G . . . .
H4 H 0.563388 0.139130 0.382739 0.088 Uiso 1 1 calc R U . . .
C00P C 0.6768(4) 0.1808(2) 0.36902(19) 0.081(3) Uani 1 1 d G . . . .
H00P H 0.653276 0.204863 0.345526 0.098 Uiso 1 1 calc R U . . .
O6 O 0.2507(9) 0.3248(7) 0.7895(4) 0.081(5) Uani 0.5 1 d . . P B -2
C00V C 0.6086(9) 0.4665(6) 0.7991(4) 0.025(3) Uani 0.5 1 d . . P B -2
H00V H 0.584283 0.462896 0.829897 0.030 Uiso 0.5 1 d R U P B -2
C00O C 0.6839(11) 0.4778(8) 0.7122(6) 0.032(3) Uani 0.5 1 d . . P B -2
C00W C 0.4790(5) 0.4133(4) 0.7667(3) 0.029(3) Uani 0.5 1 d G . P B -2
C00Z C 0.4487(6) 0.4010(4) 0.8119(3) 0.040(3) Uani 0.5 1 d G . P B -2
H00Z H 0.480367 0.413424 0.838822 0.048 Uiso 0.5 1 calc R U P B -2
C011 C 0.3720(6) 0.3706(4) 0.8176(3) 0.040(3) Uani 0.5 1 d G . P B -2
H011 H 0.351285 0.362174 0.848526 0.049 Uiso 0.5 1 calc R U P B -2
C00R C 0.3257(6) 0.3524(4) 0.7782(3) 0.041(3) Uani 0.5 1 d G . P B -2
C012 C 0.3560(7) 0.3647(5) 0.7330(3) 0.074(7) Uani 0.5 1 d G . P B -2
H012 H 0.324339 0.352291 0.706029 0.088 Uiso 0.5 1 calc R U P B -2
C010 C 0.4327(6) 0.3951(5) 0.7272(2) 0.044(4) Uani 0.5 1 d G . P B -2
H010 H 0.453421 0.403541 0.696324 0.053 Uiso 0.5 1 calc R U P B -2
C00X C 0.5632(9) 0.4444(6) 0.7597(4) 0.025(3) Uani 0.5 1 d . . P B -2
C00Y C 0.6039(8) 0.4529(5) 0.7157(4) 0.022(2) Uani 0.5 1 d . . P B -2
H00Y H 0.575052 0.441064 0.687706 0.027 Uiso 0.5 1 calc R U P B -2
C8 C 0.6882(9) 0.5066(8) 0.7069(5) 0.026(3) Uani 0.5 1 d . . P B -2
N1A N 0.8550(9) 0.4789(2) 0.5890(6) 0.020(2) Uani 0.5 1 d . . P B 2
C6 C 0.7664(8) 0.47601(19) 0.5830(5) 0.010(2) Uani 0.5 1 d . U P B 2
H6 H 0.742985 0.470831 0.552154 0.012 Uiso 0.5 1 calc R U P B 2
C00K C 0.7102(9) 0.4805(2) 0.6212(4) 0.010(2) Uani 0.5 1 d . U P B 2
H00K H 0.649028 0.478222 0.615410 0.012 Uiso 0.5 1 calc R U P B 2
C7 C 0.7387(17) 0.4883(4) 0.6688(9) 0.027(7) Uani 0.5 1 d . . P B 2
C5 C 0.8347(9) 0.4908(4) 0.6708(5) 0.035(4) Uani 0.5 1 d . . P B 2
H5 H 0.862255 0.495917 0.700614 0.043 Uiso 0.5 1 calc R U P B 2
C0 C 0.8858(9) 0.4860(3) 0.6314(5) 0.033(4) Uani 0.5 1 d . . P B 2
H0 H 0.947502 0.488009 0.635231 0.039 Uiso 0.5 1 calc R U P B 2
N2 N 0.7262(5) 0.500000 0.750000 0.0276(17) Uani 1 2 d S T P . .
N1B N 0.8432(7) 0.4926(3) 0.5866(5) 0.016(2) Uani 0.5 1 d . . P B 3
C6A C 0.7698(6) 0.4630(3) 0.5870(4) 0.021(3) Uani 0.5 1 d . U P B 3
H6A H 0.754982 0.442867 0.559140 0.025 Uiso 0.5 1 calc R U P B 3
C9 C 0.7133(7) 0.4594(3) 0.6253(4) 0.027(3) Uani 0.5 1 d . . P B 3
H9 H 0.661126 0.437872 0.624522 0.033 Uiso 0.5 1 calc R U P B 3
C7A C 0.7380(16) 0.4890(6) 0.6637(9) 0.026(6) Uani 0.5 1 d . . P B 3
C5A C 0.8086(9) 0.5192(5) 0.6667(5) 0.031(4) Uani 0.5 1 d . . P B 3
H5A H 0.822611 0.539079 0.694754 0.037 Uiso 0.5 1 calc R U P B 3
C0A C 0.8618(9) 0.5211(5) 0.6278(5) 0.038(4) Uani 0.5 1 d . . P B 3
H0A H 0.913611 0.542865 0.629277 0.046 Uiso 0.5 1 calc R U P B 3
C10 C 0.1963(15) 0.3046(13) 0.7500(7) 0.115(11) Uani 0.5 1 d . . P B -2
H10A H 0.177111 0.336283 0.730704 0.173 Uiso 0.5 1 calc R U P B -2
H10B H 0.144945 0.285072 0.762599 0.173 Uiso 0.5 1 calc R U P B -2
H10C H 0.230526 0.278875 0.730365 0.173 Uiso 0.5 1 calc R U P B -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
Co01 Co01 2.6933(16) 9_766 ?
Co01 O2 2.040(4) 9_766 ?
Co01 O1 2.015(4) . ?
Co01 O3 2.045(5) 4_556 ?
Co01 N1A 2.050(14) . ?
Co01 N1B 2.089(13) . ?
O4 C00B 1.271(8) . ?
O2 C00A 1.263(8) . ?
O1 C00A 1.270(8) . ?
O3 C00B 1.269(8) . ?
O5 C00G 1.374(6) . ?
O5 C00L 1.380(6) . ?
C00A C00E 1.474(7) . ?
C00B C00C 1.492(7) . ?
C00E C00F 1.3900 . ?
C00E C1 1.3900 . ?
C00F H00F 0.9500 . ?
C00F C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C00G 1.3900 . ?
C00G C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C1 1.3900 . ?
C1 H1 0.9500 . ?
C00L C00I 1.3900 . ?
C00L C00P 1.3900 . ?
C00I H00I 0.9500 . ?
C00I C00D 1.3900 . ?
C00D H00D 0.9500 . ?
C00D C00C 1.3900 . ?
C00C C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C00P 1.3900 . ?
C00P H00P 0.9500 . ?
O6 C00R 1.361(13) . ?
O6 C10 1.47(2) . ?
C00V H00V 0.9501 . ?
C00V C00X 1.415(18) . ?
C00O C00Y 1.36(2) . ?
C00O C7 1.51(3) . ?
C00O N2 1.356(17) . ?
C00O N2 1.356(17) 8_456 ?
C00W C00Z 1.3900 . ?
C00W C010 1.3900 . ?
C00W C00X 1.499(15) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.3900 . ?
C011 H011 0.9500 . ?
C011 C00R 1.3900 . ?
C00R C012 1.3900 . ?
C012 H012 0.9500 . ?
C012 C010 1.3900 . ?
C010 H010 0.9500 . ?
C00X C00Y 1.404(17) . ?
C00Y H00Y 0.9500 . ?
C8 C7 1.40(3) . ?
C8 N2 1.360(15) . ?
N1A C6 1.367(18) . ?
N1A C0 1.30(2) . ?
C6 H6 0.9500 . ?
C6 C00K 1.383(18) . ?
C00K H00K 0.9500 . ?
C00K C7 1.42(3) . ?
C7 C5 1.47(3) . ?
C5 H5 0.9500 . ?
C5 C0 1.36(2) . ?
C0 H0 0.9500 . ?
N2 N2 0.00000(5) 8_456 ?
N1B C6A 1.328(13) . ?
N1B C0A 1.379(18) . ?
C6A H6A 0.9500 . ?
C6A C9 1.387(17) . ?
C9 H9 0.9500 . ?
C9 C7A 1.35(3) . ?
C7A C5A 1.30(3) . ?
C5A H5A 0.9500 . ?
C5A C0A 1.366(19) . ?
C0A H0A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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 Co01 Co01 81.06(13) 9_766 9_766 ?
O2 Co01 O3 88.5(2) 9_766 4_556 ?
O2 Co01 N1A 96.0(3) 9_766 . ?
O2 Co01 N1B 91.5(3) 9_766 . ?
O1 Co01 Co01 86.03(14) . 9_766 ?
O1 Co01 O2 166.99(19) . 9_766 ?
O1 Co01 O3 89.1(2) . 4_556 ?
O1 Co01 N1A 96.6(3) . . ?
O1 Co01 N1B 101.5(3) . . ?
O3 Co01 Co01 85.98(15) 4_556 9_766 ?
O3 Co01 N1A 86.5(4) 4_556 . ?
O3 Co01 N1B 95.9(3) 4_556 . ?
C00A O2 Co01 126.8(4) . 9_766 ?
C00A O1 Co01 122.0(4) . . ?
C00B O3 Co01 120.6(4) . 4_456 ?
C00G O5 C00L 117.6(5) . . ?
O2 C00A O1 124.0(6) . . ?
O2 C00A C00E 118.4(5) . . ?
O1 C00A C00E 117.5(5) . . ?
O4 C00B C00C 118.0(6) . . ?
O3 C00B O4 124.3(6) . . ?
O3 C00B C00C 117.6(6) . . ?
C00F C00E C00A 119.5(4) . . ?
C00F C00E C1 120.0 . . ?
C1 C00E C00A 120.5(4) . . ?
C00E C00F H00F 120.0 . . ?
C2 C00F C00E 120.0 . . ?
C2 C00F H00F 120.0 . . ?
C00F C2 H2 120.0 . . ?
C00F C2 C00G 120.0 . . ?
C00G C2 H2 120.0 . . ?
O5 C00G C2 123.4(4) . . ?
O5 C00G C3 116.6(4) . . ?
C3 C00G C2 120.0 . . ?
C00G C3 H3 120.0 . . ?
C00G C3 C1 120.0 . . ?
C1 C3 H3 120.0 . . ?
C00E C1 H1 120.0 . . ?
C3 C1 C00E 120.0 . . ?
C3 C1 H1 120.0 . . ?
O5 C00L C00I 119.9(4) . . ?
O5 C00L C00P 120.1(4) . . ?
C00I C00L C00P 120.0 . . ?
C00L C00I H00I 120.0 . . ?
C00D C00I C00L 120.0 . . ?
C00D C00I H00I 120.0 . . ?
C00I C00D H00D 120.0 . . ?
C00I C00D C00C 120.0 . . ?
C00C C00D H00D 120.0 . . ?
C00D C00C C00B 119.6(4) . . ?
C4 C00C C00B 120.4(4) . . ?
C4 C00C C00D 120.0 . . ?
C00C C4 H4 120.0 . . ?
C00P C4 C00C 120.0 . . ?
C00P C4 H4 120.0 . . ?
C00L C00P H00P 120.0 . . ?
C4 C00P C00L 120.0 . . ?
C4 C00P H00P 120.0 . . ?
C00R O6 C10 117.3(11) . . ?
C00X C00V H00V 119.7 . . ?
C00Y C00O C7 129.1(15) . . ?
N2 C00O C00Y 122.8(14) 8_456 . ?
N2 C00O C00Y 122.8(14) . . ?
N2 C00O C7 108.1(15) . . ?
N2 C00O C7 108.1(15) 8_456 . ?
N2 C00O N2 0.000(1) . 8_456 ?
C00Z C00W C010 120.0 . . ?
C00Z C00W C00X 120.8(7) . . ?
C010 C00W C00X 119.2(7) . . ?
C00W C00Z H00Z 120.0 . . ?
C00W C00Z C011 120.0 . . ?
C011 C00Z H00Z 120.0 . . ?
C00Z C011 H011 120.0 . . ?
C00R C011 C00Z 120.0 . . ?
C00R C011 H011 120.0 . . ?
O6 C00R C011 113.2(8) . . ?
O6 C00R C012 126.8(8) . . ?
C011 C00R C012 120.0 . . ?
C00R C012 H012 120.0 . . ?
C010 C012 C00R 120.0 . . ?
C010 C012 H012 120.0 . . ?
C00W C010 H010 120.0 . . ?
C012 C010 C00W 120.0 . . ?
C012 C010 H010 120.0 . . ?
C00V C00X C00W 120.2(10) . . ?
C00Y C00X C00V 115.0(12) . . ?
C00Y C00X C00W 124.7(11) . . ?
C00O C00Y C00X 121.7(13) . . ?
C00O C00Y H00Y 119.1 . . ?
C00X C00Y H00Y 119.1 . . ?
C00V C8 C7 122.6(14) 8_456 . ?
N2 C8 C00V 122.5(13) . 8_456 ?
N2 C8 C7 114.7(14) . . ?
C6 N1A Co01 121.2(11) . . ?
C0 N1A Co01 118.1(10) . . ?
C0 N1A C6 118.7(13) . . ?
N1A C6 H6 119.5 . . ?
N1A C6 C00K 121.0(12) . . ?
C00K C6 H6 119.5 . . ?
C6 C00K H00K 118.1 . . ?
C6 C00K C7 123.8(15) . . ?
C7 C00K H00K 118.1 . . ?
C8 C7 C00O 28.1(10) . . ?
C8 C7 C00K 126.8(19) . . ?
C8 C7 C5 120.7(18) . . ?
C00K C7 C00O 125.2(19) . . ?
C00K C7 C5 110(2) . . ?
C5 C7 C00O 122.0(17) . . ?
C7 C5 H5 118.8 . . ?
C0 C5 C7 122.5(16) . . ?
C0 C5 H5 118.8 . . ?
N1A C0 C5 123.8(13) . . ?
N1A C0 H0 118.1 . . ?
C5 C0 H0 118.1 . . ?
C00O N2 C8 117.1(8) 8_456 . ?
C00O N2 C8 30.4(8) . . ?
N2 N2 C00O 0(10) 8_456 . ?
N2 N2 C00O 0(10) 8_456 8_456 ?
N2 N2 C8 0(10) 8_456 . ?
C6A N1B Co01 125.9(9) . . ?
C6A N1B C0A 115.6(12) . . ?
C0A N1B Co01 118.2(9) . . ?
N1B C6A H6A 117.8 . . ?
N1B C6A C9 124.4(11) . . ?
C9 C6A H6A 117.8 . . ?
C6A C9 H9 122.6 . . ?
C7A C9 C6A 114.9(14) . . ?
C7A C9 H9 122.6 . . ?
C5A C7A C9 125(2) . . ?
C7A C5A H5A 121.3 . . ?
C7A C5A C0A 117.3(17) . . ?
C0A C5A H5A 121.3 . . ?
N1B C0A H0A 118.7 . . ?
C5A C0A N1B 122.7(13) . . ?
C5A C0A H0A 118.7 . . ?
O6 C10 H10A 109.5 . . ?
O6 C10 H10B 109.5 . . ?
O6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
Co01 O2 C00A O1 2.3(9) 9_766 . . . ?
Co01 O2 C00A C00E -178.7(4) 9_766 . . . ?
Co01 O1 C00A O2 0.0(9) . . . . ?
Co01 O1 C00A C00E -179.0(4) . . . . ?
Co01 O3 C00B O4 8.9(9) 4_456 . . . ?
Co01 O3 C00B C00C -171.9(4) 4_456 . . . ?
Co01 N1A C6 C00K -163.9(5) . . . . ?
Co01 N1A C0 C5 164.4(5) . . . . ?
Co01 N1B C6A C9 173.1(6) . . . . ?
Co01 N1B C0A C5A -173.7(6) . . . . ?
O4 C00B C00C C00D 12.8(8) . . . . ?
O4 C00B C00C C4 -166.1(5) . . . . ?
O2 C00A C00E C00F 178.4(5) . . . . ?
O2 C00A C00E C1 -1.8(7) . . . . ?
O1 C00A C00E C00F -2.6(7) . . . . ?
O1 C00A C00E C1 177.3(4) . . . . ?
O3 C00B C00C C00D -166.5(5) . . . . ?
O3 C00B C00C C4 14.6(8) . . . . ?
O5 C00G C3 C1 178.7(6) . . . . ?
O5 C00L C00I C00D -179.0(5) . . . . ?
O5 C00L C00P C4 179.0(5) . . . . ?
C00A C00E C00F C2 179.8(5) . . . . ?
C00A C00E C1 C3 -179.8(5) . . . . ?
C00B C00C C4 C00P 178.9(5) . . . . ?
C00E C00F C2 C00G 0.0 . . . . ?
C00F C00E C1 C3 0.0 . . . . ?
C00F C2 C00G O5 -178.6(6) . . . . ?
C00F C2 C00G C3 0.0 . . . . ?
C2 C00G C3 C1 0.0 . . . . ?
C00G O5 C00L C00I -71.5(7) . . . . ?
C00G O5 C00L C00P 109.5(6) . . . . ?
C00G C3 C1 C00E 0.0 . . . . ?
C1 C00E C00F C2 0.0 . . . . ?
C00L O5 C00G C2 -15.2(8) . . . . ?
C00L O5 C00G C3 166.2(5) . . . . ?
C00L C00I C00D C00C 0.0 . . . . ?
C00I C00L C00P C4 0.0 . . . . ?
C00I C00D C00C C00B -178.9(5) . . . . ?
C00I C00D C00C C4 0.0 . . . . ?
C00D C00C C4 C00P 0.0 . . . . ?
C00C C4 C00P C00L 0.0 . . . . ?
C00P C00L C00I C00D 0.0 . . . . ?
O6 C00R C012 C010 177.6(14) . . . . ?
C00V C00X C00Y C00O 4(2) . . . . ?
C00V C8 C7 C00O -115(3) 8_456 . . . ?
C00V C8 C7 C00K -17(2) 8_456 . . . ?
C00V C8 C7 C5 144.1(13) 8_456 . . . ?
C00V C8 N2 C00O -1.6(17) 8_456 . . 8_456 ?
C00V C8 N2 C00O 108(3) 8_456 . . . ?
C00V C8 N2 N2 0.0(7) 8_456 . . 8_456 ?
C00O C7 C5 C0 162.9(12) . . . . ?
C00W C00Z C011 C00R 0.0 . . . . ?
C00W C00X C00Y C00O -174.8(14) . . . . ?
C00Z C00W C010 C012 0.0 . . . . ?
C00Z C00W C00X C00V -6.3(16) . . . . ?
C00Z C00W C00X C00Y 172.2(11) . . . . ?
C00Z C011 C00R O6 -178.0(12) . . . . ?
C00Z C011 C00R C012 0.0 . . . . ?
C011 C00R C012 C010 0.0 . . . . ?
C00R C012 C010 C00W 0.0 . . . . ?
C010 C00W C00Z C011 0.0 . . . . ?
C010 C00W C00X C00V 175.8(10) . . . . ?
C010 C00W C00X C00Y -5.7(17) . . . . ?
C00X C00W C00Z C011 -177.9(11) . . . . ?
C00X C00W C010 C012 177.9(10) . . . . ?
C00Y C00O C7 C8 113(3) . . . . ?
C00Y C00O C7 C00K 9(2) . . . . ?
C00Y C00O C7 C5 -151.0(15) . . . . ?
C00Y C00O N2 C00O -30.2(12) . . . 8_456 ?
C00Y C00O N2 C8 -118(3) . . . . ?
C00Y C00O N2 N2 0.0(4) . . . 8_456 ?
C8 C7 C5 C0 -164.2(12) . . . . ?
N1A C6 C00K C7 0.00(3) . . . . ?
C6 N1A C0 C5 0.00(8) . . . . ?
C6 C00K C7 C00O -162.2(12) . . . . ?
C6 C00K C7 C8 163.0(14) . . . . ?
C6 C00K C7 C5 0.00(6) . . . . ?
C00K C7 C5 C0 0.00(8) . . . . ?
C7 C00O C00Y C00X 177.4(15) . . . . ?
C7 C00O N2 C00O 147.2(15) . . . 8_456 ?
C7 C00O N2 C8 59(2) . . . . ?
C7 C00O N2 N2 0.0(6) . . . 8_456 ?
C7 C8 N2 C00O -77(3) . . . . ?
C7 C8 N2 C00O 173.5(15) . . . 8_456 ?
C7 C8 N2 N2 0.0(5) . . . 8_456 ?
C7 C5 C0 N1A 0.00(10) . . . . ?
C0 N1A C6 C00K 0.00(3) . . . . ?
N2 C00O C00Y C00X -6(2) 8_456 . . . ?
N2 C00O C00Y C00X -6(2) . . . . ?
N2 C00O C7 C8 -64(2) 8_456 . . . ?
N2 C00O C7 C8 -64(2) . . . . ?
N2 C00O C7 C00K -168.1(8) . . . . ?
N2 C00O C7 C00K -168.1(8) 8_456 . . . ?
N2 C00O C7 C5 31.7(16) 8_456 . . . ?
N2 C00O C7 C5 31.7(16) . . . . ?
N2 C00O N2 C00O 0(100) 8_456 . . 8_456 ?
N2 C00O N2 C8 0(100) 8_456 . . . ?
N2 C8 C7 C00O 70(2) . . . . ?
N2 C8 C7 C00K 167.6(9) . . . . ?
N2 C8 C7 C5 -31.0(17) . . . . ?
N1B C6A C9 C7A 0.00(3) . . . . ?
C6A N1B C0A C5A 0.00(7) . . . . ?
C6A C9 C7A C5A 0.00(8) . . . . ?
C9 C7A C5A C0A 0.00(11) . . . . ?
C7A C5A C0A N1B 0.00(10) . . . . ?
C0A N1B C6A C9 0.00(3) . . . . ?
C10 O6 C00R C011 179.2(18) . . . . ?
C10 O6 C00R C012 1(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 200 electrons were
found in a volume of 1520Å^3 in 1 void per unit cell.
This is consistent with the presence of 1[C2H3N] per Formula Unit 
which account for 176 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.081 189.9 24.5 '1 MeCN'
2 0.000 0.250 0.581 189.9 24.8 '1 MeCN'
3 0.000 0.750 0.419 189.9 25.1 '1 MeCN'
4 0.000 0.750 0.919 189.9 25.4 '1 MeCN'
5 0.500 0.250 -0.081 189.9 25.1 '1 MeCN'
6 0.500 0.250 0.419 189.9 25.4 '1 MeCN'
7 0.500 0.750 0.081 189.9 24.8 '1 MeCN'
8 0.500 0.750 0.581 189.9 24.5 '1 MeCN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1952127'
loop_
_audit_author_name
_audit_author_address
'Ajit Kumar Kharwar'
;IISER BHOPAL
India
;
_audit_update_record             
;
2019-09-07 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_audit_creation_date             2019-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H23 Co1.5 N3 O7, C2 H3 N'
_chemical_formula_sum            'C36 H26 Co1.50 N4 O7'
_chemical_formula_weight         715.00
_chemical_melting_point          ?
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'

_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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   39.286(3)
_cell_length_b                   11.1011(7)
_cell_length_c                   15.0416(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.197(2)
_cell_angle_gamma                90
_cell_volume                     6299.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0999 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.8689.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2932
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.57
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39080
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.804
_diffrn_reflns_theta_min         2.285
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.981
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3865
_reflns_number_total             5957
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.047
_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)+(0.0237P)²+32.0631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1140
_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
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C32(H32), C4(H4), C5(H5), C7(H7), C31(H31), C30(H30), C2(H2),
 C17(H17), C25(H25), C18(H18), C1(H1), C21(H21), C9(H9), C26(H26), C20(H20),
 C12(H12), C15(H15), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co2 Co 0.250000 0.750000 0.000000 0.0108(2) Uani 1 2 d S T P . .
Co1 Co 0.33751(2) 0.65607(5) 0.08746(4) 0.01228(16) Uani 1 1 d . . . . .
O7 O 0.29989(7) 1.2497(2) 0.47474(18) 0.0141(6) Uani 1 1 d . . . . .
O1 O 0.31193(8) 0.5032(2) 0.0472(2) 0.0160(7) Uani 1 1 d . . . . .
O6 O 0.35560(8) 1.1995(3) 0.5244(2) 0.0202(7) Uani 1 1 d . . . . .
O4 O 0.27107(8) 0.8117(3) 0.1326(2) 0.0192(7) Uani 1 1 d . . . . .
O2 O 0.25758(8) 0.5723(2) 0.0390(2) 0.0198(7) Uani 1 1 d . . . . .
O3 O 0.32624(8) 0.7407(3) 0.19149(19) 0.0194(7) Uani 1 1 d . . . . .
O5 O 0.65436(8) 0.6461(3) 0.6652(2) 0.0363(9) Uani 1 1 d . . . . .
N1 N 0.38356(9) 0.5771(3) 0.1614(2) 0.0147(8) Uani 1 1 d . . . . .
N2 N 0.47489(10) 0.2826(3) 0.3291(3) 0.0221(9) Uani 1 1 d . . . . .
C23 C 0.27882(12) 0.4902(4) 0.0353(3) 0.0140(10) Uani 1 1 d . . . . .
C28 C 0.30704(11) 0.9048(4) 0.2659(3) 0.0148(10) Uani 1 1 d . . . . .
C29 C 0.28201(12) 0.9950(4) 0.2606(3) 0.0177(10) Uani 1 1 d . . . . .
H29 H 0.260724 0.994686 0.211332 0.021 Uiso 1 1 calc R . . . .
C34 C 0.32545(12) 1.1827(4) 0.4691(3) 0.0156(10) Uani 1 1 d . . . . .
C33 C 0.31937(11) 1.0874(4) 0.3973(3) 0.0144(10) Uani 1 1 d . . . . .
C24 C 0.26397(12) 0.3657(3) 0.0170(3) 0.0161(10) Uani 1 1 d . . . . .
C27 C 0.30075(12) 0.8111(4) 0.1906(3) 0.0166(10) Uani 1 1 d . . . . .
C32 C 0.33828(12) 0.9066(4) 0.3369(3) 0.0210(11) Uani 1 1 d . . . . .
H32 H 0.355428 0.845078 0.340783 0.025 Uiso 1 1 calc R . . . .
C4 C 0.41662(12) 0.4010(4) 0.2192(3) 0.0211(11) Uani 1 1 d . . . . .
H4 H 0.417695 0.315542 0.220156 0.025 Uiso 1 1 calc R . . . .
C5 C 0.38709(12) 0.4568(4) 0.1666(3) 0.0206(11) Uani 1 1 d . . . . .
H5 H 0.368047 0.408434 0.131809 0.025 Uiso 1 1 calc R . . . .
C6 C 0.47673(12) 0.4043(4) 0.3306(3) 0.0180(11) Uani 1 1 d . . . . .
C3 C 0.44508(11) 0.4663(4) 0.2714(3) 0.0156(10) Uani 1 1 d . . . . .
C7 C 0.50587(11) 0.4654(4) 0.3845(3) 0.0192(11) Uani 1 1 d . . . . .
H7 H 0.506115 0.550982 0.384080 0.023 Uiso 1 1 calc R . . . .
C31 C 0.34461(12) 0.9977(4) 0.4021(3) 0.0230(11) Uani 1 1 d . . . . .
H31 H 0.366220 0.999172 0.450252 0.028 Uiso 1 1 calc R . . . .
C30 C 0.28790(12) 1.0849(4) 0.3264(3) 0.0168(10) Uani 1 1 d . . . . .
H30 H 0.270439 1.145167 0.323202 0.020 Uiso 1 1 calc R . . . .
C2 C 0.44187(12) 0.5911(4) 0.2650(3) 0.0236(12) Uani 1 1 d . . . . .
H2 H 0.460760 0.641250 0.298148 0.028 Uiso 1 1 calc R . . . .
C17 C 0.56713(12) 0.5900(4) 0.5130(3) 0.0250(12) Uani 1 1 d . . . . .
H17 H 0.546672 0.636236 0.484368 0.030 Uiso 1 1 calc R . . . .
C25 C 0.28299(13) 0.2754(4) -0.0105(4) 0.0287(13) Uani 1 1 d . . . . .
H25 H 0.305749 0.291972 -0.018053 0.034 Uiso 1 1 calc R . . . .
C19 C 0.62685(12) 0.5819(5) 0.6108(3) 0.0287(13) Uani 1 1 d . . . . .
C8 C 0.53482(12) 0.4028(4) 0.4393(3) 0.0217(11) Uani 1 1 d . . . . .
C18 C 0.59661(12) 0.6470(5) 0.5679(3) 0.0300(12) Uani 1 1 d . . . . .
H18 H 0.596264 0.731687 0.576456 0.036 Uiso 1 1 calc R . . . .
C1 C 0.41106(12) 0.6413(4) 0.2102(3) 0.0254(12) Uani 1 1 d . . . . .
H1 H 0.409337 0.726662 0.207098 0.030 Uiso 1 1 calc R . . . .
C10 C 0.50287(13) 0.2219(4) 0.3814(3) 0.0230(12) Uani 1 1 d . . . . .
C16 C 0.56653(12) 0.4655(4) 0.4984(3) 0.0213(11) Uani 1 1 d . . . . .
N3 N 0.49358(17) -0.1649(4) 0.3712(3) 0.0538(14) Uani 1 1 d . . . . .
C21 C 0.59736(12) 0.4031(5) 0.5413(3) 0.0303(13) Uani 1 1 d . . . . .
H21 H 0.598034 0.318556 0.532140 0.036 Uiso 1 1 calc R . . . .
C9 C 0.53255(13) 0.2777(4) 0.4365(3) 0.0235(12) Uani 1 1 d . . . . .
H9 H 0.551584 0.230710 0.472876 0.028 Uiso 1 1 calc R . . . .
C26 C 0.23115(12) 0.3391(4) 0.0270(4) 0.0297(13) Uani 1 1 d . . . . .
H26 H 0.217849 0.400779 0.045726 0.036 Uiso 1 1 calc R . . . .
C20 C 0.62696(13) 0.4591(5) 0.5965(3) 0.0324(13) Uani 1 1 d . . . . .
H20 H 0.647531 0.413179 0.624857 0.039 Uiso 1 1 calc R . . . .
C11 C 0.49983(14) 0.0880(4) 0.3776(3) 0.0296(13) Uani 1 1 d . . . . .
C22 C 0.68685(13) 0.5839(5) 0.7040(4) 0.0447(16) Uani 1 1 d . . . . .
H22A H 0.682967 0.519162 0.744469 0.067 Uiso 1 1 calc GR . . . .
H22B H 0.704547 0.640277 0.740187 0.067 Uiso 1 1 calc GR . . . .
H22C H 0.695364 0.549339 0.654220 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.52910(16) 0.0151(5) 0.3907(4) 0.0423(15) Uani 1 1 d . . . . .
H12 H 0.552128 0.049051 0.402602 0.051 Uiso 1 1 calc R . . . .
C15 C 0.46736(16) 0.0322(5) 0.3611(4) 0.0429(15) Uani 1 1 d . . . . .
H15 H 0.446307 0.078604 0.350919 0.051 Uiso 1 1 calc R . . . .
C13 C 0.52443(19) -0.1104(5) 0.3861(4) 0.0508(17) Uani 1 1 d . . . . .
H13 H 0.544921 -0.159293 0.394210 0.061 Uiso 1 1 calc R . . . .
C14 C 0.46572(19) -0.0926(5) 0.3594(4) 0.0565(18) Uani 1 1 d . . . . .
H14 H 0.443060 -0.128979 0.349064 0.068 Uiso 1 1 calc R . . . .
N4 N 0.38818(18) 0.8460(6) 0.5786(5) 0.091(2) Uani 1 1 d . . . . .
C36 C 0.3700(2) 0.8601(6) 0.6264(5) 0.068(2) Uani 1 1 d . . . . .
C35 C 0.3473(3) 0.8713(10) 0.6796(6) 0.162(5) Uani 1 1 d . . . . .
H35A H 0.322853 0.874611 0.639630 0.242 Uiso 1 1 calc GR . . . .
H35B H 0.352625 0.945483 0.716162 0.242 Uiso 1 1 calc GR . . . .
H35C H 0.349932 0.801930 0.721241 0.242 Uiso 1 1 calc GR . . . .


_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
Co2 O7 2.098(3) 6_575 ?
Co2 O7 2.098(3) 4_545 ?
Co2 O4 2.052(3) . ?
Co2 O4 2.052(3) 7_565 ?
Co2 O2 2.056(3) 7_565 ?
Co2 O2 2.056(3) . ?
Co1 O7 2.181(3) 6_575 ?
Co1 O1 1.979(3) . ?
Co1 O6 2.086(3) 6_575 ?
Co1 O3 1.978(3) . ?
Co1 N1 2.038(3) . ?
Co1 C34 2.475(4) 6_575 ?
O7 C34 1.271(5) . ?
O1 C23 1.271(5) . ?
O6 C34 1.257(5) . ?
O4 C27 1.246(5) . ?
O2 C23 1.248(5) . ?
O3 C27 1.268(5) . ?
O5 C19 1.360(5) . ?
O5 C22 1.426(6) . ?
N1 C5 1.343(5) . ?
N1 C1 1.331(5) . ?
N2 C6 1.352(5) . ?
N2 C10 1.341(6) . ?
C23 C24 1.495(6) . ?
C28 C29 1.390(6) . ?
C28 C27 1.506(6) . ?
C28 C32 1.384(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(6) . ?
C34 C33 1.482(6) . ?
C33 C31 1.393(6) . ?
C33 C30 1.390(6) . ?
C24 C25 1.381(6) . ?
C24 C26 1.372(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(6) . ?
C4 C3 1.379(6) . ?
C5 H5 0.9500 . ?
C6 C3 1.482(6) . ?
C6 C7 1.382(6) . ?
C3 C2 1.392(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(6) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.378(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(6) . ?
C17 C16 1.398(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(6) 7 ?
C19 C18 1.386(7) . ?
C19 C20 1.380(7) . ?
C8 C16 1.486(6) . ?
C8 C9 1.391(6) . ?
C18 H18 0.9500 . ?
C1 H1 0.9500 . ?
C10 C9 1.376(6) . ?
C10 C11 1.490(6) . ?
C16 C21 1.388(6) . ?
N3 C13 1.317(7) . ?
N3 C14 1.329(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.374(7) . ?
C9 H9 0.9500 . ?
C26 H26 0.9500 . ?
C20 H20 0.9500 . ?
C11 C12 1.375(7) . ?
C11 C15 1.377(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.404(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
N4 C36 1.157(8) . ?
C36 C35 1.361(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
O7 Co2 O7 180.00(13) 4_545 6_575 ?
O4 Co2 O7 88.19(11) 7_565 6_575 ?
O4 Co2 O7 88.18(11) . 4_545 ?
O4 Co2 O7 91.82(11) . 6_575 ?
O4 Co2 O7 91.81(11) 7_565 4_545 ?
O4 Co2 O4 180.0 . 7_565 ?
O4 Co2 O2 93.18(11) 7_565 7_565 ?
O4 Co2 O2 93.19(11) . . ?
O4 Co2 O2 86.81(11) . 7_565 ?
O4 Co2 O2 86.82(11) 7_565 . ?
O2 Co2 O7 90.86(11) 7_565 6_575 ?
O2 Co2 O7 89.14(11) 7_565 4_545 ?
O2 Co2 O7 90.86(11) . 4_545 ?
O2 Co2 O7 89.14(11) . 6_575 ?
O2 Co2 O2 180.0 7_565 . ?
O7 Co1 C34 30.87(12) 6_575 6_575 ?
O1 Co1 O7 89.84(11) . 6_575 ?
O1 Co1 O6 136.75(12) . 6_575 ?
O1 Co1 N1 95.50(13) . . ?
O1 Co1 C34 114.88(13) . 6_575 ?
O6 Co1 O7 61.37(11) 6_575 6_575 ?
O6 Co1 C34 30.50(12) 6_575 6_575 ?
O3 Co1 O7 97.74(11) . 6_575 ?
O3 Co1 O1 116.27(12) . . ?
O3 Co1 O6 100.04(12) . 6_575 ?
O3 Co1 N1 97.65(13) . . ?
O3 Co1 C34 100.70(13) . 6_575 ?
N1 Co1 O7 159.43(12) . 6_575 ?
N1 Co1 O6 102.44(13) . 6_575 ?
N1 Co1 C34 131.75(14) . 6_575 ?
Co2 O7 Co1 108.86(12) 4 6_576 ?
C34 O7 Co2 143.9(3) . 4 ?
C34 O7 Co1 87.5(2) . 6_576 ?
C23 O1 Co1 123.6(3) . . ?
C34 O6 Co1 92.1(3) . 6_576 ?
C27 O4 Co2 136.4(3) . . ?
C23 O2 Co2 137.2(3) . . ?
C27 O3 Co1 129.4(3) . . ?
C19 O5 C22 117.6(4) . . ?
C5 N1 Co1 121.4(3) . . ?
C1 N1 Co1 122.1(3) . . ?
C1 N1 C5 116.5(4) . . ?
C10 N2 C6 117.5(4) . . ?
O1 C23 C24 117.6(4) . . ?
O2 C23 O1 125.6(4) . . ?
O2 C23 C24 116.9(4) . . ?
C29 C28 C27 119.3(4) . . ?
C32 C28 C29 119.6(4) . . ?
C32 C28 C27 121.0(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
O7 C34 Co1 61.6(2) . 6_576 ?
O7 C34 C33 119.8(4) . . ?
O6 C34 Co1 57.4(2) . 6_576 ?
O6 C34 O7 119.0(4) . . ?
O6 C34 C33 121.2(4) . . ?
C33 C34 Co1 178.0(3) . 6_576 ?
C31 C33 C34 120.3(4) . . ?
C30 C33 C34 120.1(4) . . ?
C30 C33 C31 119.6(4) . . ?
C25 C24 C23 120.7(4) . . ?
C26 C24 C23 120.6(4) . . ?
C26 C24 C25 118.7(4) . . ?
O4 C27 O3 126.3(4) . . ?
O4 C27 C28 116.6(4) . . ?
O3 C27 C28 117.0(4) . . ?
C28 C32 H32 119.9 . . ?
C31 C32 C28 120.3(4) . . ?
C31 C32 H32 119.9 . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.2(4) . . ?
C3 C4 H4 119.4 . . ?
N1 C5 C4 123.0(4) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N2 C6 C3 115.0(4) . . ?
N2 C6 C7 122.1(4) . . ?
C7 C6 C3 122.9(4) . . ?
C4 C3 C6 120.6(4) . . ?
C4 C3 C2 116.1(4) . . ?
C2 C3 C6 123.3(4) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C33 C31 H31 119.9 . . ?
C32 C31 C33 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C29 C30 C33 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C33 C30 H30 120.0 . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C16 121.6(5) . . ?
C16 C17 H17 119.2 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(4) . 7 ?
C26 C25 H25 120.1 7 . ?
O5 C19 C18 116.1(5) . . ?
O5 C19 C20 125.1(5) . . ?
C20 C19 C18 118.8(5) . . ?
C7 C8 C16 122.1(4) . . ?
C7 C8 C9 116.5(4) . . ?
C9 C8 C16 121.4(4) . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
N1 C1 C2 123.8(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
N2 C10 C9 123.0(4) . . ?
N2 C10 C11 115.8(4) . . ?
C9 C10 C11 121.2(4) . . ?
C17 C16 C8 122.1(4) . . ?
C21 C16 C17 116.5(4) . . ?
C21 C16 C8 121.5(4) . . ?
C13 N3 C14 115.5(5) . . ?
C16 C21 H21 118.8 . . ?
C20 C21 C16 122.5(5) . . ?
C20 C21 H21 118.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C24 C26 C25 121.4(4) . 7 ?
C24 C26 H26 119.3 . . ?
C25 C26 H26 119.3 7 . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 119.9 . . ?
C12 C11 C10 121.8(5) . . ?
C12 C11 C15 117.1(5) . . ?
C15 C11 C10 121.1(5) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(6) . . ?
C13 C12 H12 120.5 . . ?
C11 C15 H15 120.4 . . ?
C11 C15 C14 119.3(6) . . ?
C14 C15 H15 120.4 . . ?
N3 C13 C12 124.4(6) . . ?
N3 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
N3 C14 C15 124.7(6) . . ?
N3 C14 H14 117.7 . . ?
C15 C14 H14 117.7 . . ?
N4 C36 C35 176.5(10) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
