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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2321115'
loop_
_audit_author_name
_audit_author_address
'Jyoti yadav'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_1                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 142 Ang**3
RESPONSE: The small voids 75 34 and 13 A3 are not big enough to contain an
 atom, nor contain any significant density. These are truly just voids.
;
# end Validation Reply Form

_audit_creation_date             2023-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 B Co F10 Fe N15, Cl O4'
_chemical_formula_sum            'C36 H22 B Cl Co F10 Fe N15 O4'
_chemical_formula_weight         1079.72
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.768(3)
_cell_length_b                   22.615(6)
_cell_length_c                   14.318(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.286(5)
_cell_angle_gamma                90
_cell_volume                     4513.6(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1395
_cell_measurement_temperature    117.00
_cell_measurement_theta_max      19.09
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0809 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.6888.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1770
_diffrn_reflns_av_unetI/netI     0.1738
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28123
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.093
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      117.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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                3856
_reflns_number_total             7966
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.545
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+0.1046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C21(H21), C5(H5), C4(H4), C23(H23), C24(H24),
 C6(H6), C11(H11), C3(H3), C7(H7), C36(H36), C34(H34), C33(H33), C22(H22),
 C35(H35)
2.c X=CH2 refined with riding coordinates:
 N14(H14A,H14B), N11(H11A,H11B)
;
_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
Co1 Co 0.29185(7) 0.46418(4) 0.77011(7) 0.0308(3) Uani 1 1 d . . . . .
Fe1 Fe 0.49259(7) 0.63556(5) 0.93147(7) 0.0310(3) Uani 1 1 d . . . . .
Cl1 Cl 0.92808(13) 0.28191(9) 0.57905(15) 0.0446(5) Uani 1 1 d . . . . .
F1 F 0.0376(3) 0.44920(18) 0.6272(3) 0.0474(12) Uani 1 1 d . . . . .
F6 F 0.1489(3) 0.4159(2) 0.5004(3) 0.0576(13) Uani 1 1 d . . . . .
F10 F 0.3770(3) 0.5687(2) 0.5844(3) 0.0587(13) Uani 1 1 d . . . . .
F2 F -0.1213(3) 0.4561(2) 0.6759(3) 0.0577(13) Uani 1 1 d . . . . .
F5 F 0.1795(3) 0.3295(2) 0.9059(4) 0.0695(15) Uani 1 1 d . . . . .
F7 F 0.2032(4) 0.3878(2) 0.3460(4) 0.0796(17) Uani 1 1 d . . . . .
N6 N 0.4099(4) 0.6209(3) 1.0123(4) 0.0319(14) Uani 1 1 d . . . . .
N15 N 0.1941(4) 0.5269(2) 0.7933(4) 0.0330(15) Uani 1 1 d . . . . .
N12 N 0.3699(4) 0.4000(3) 0.7223(4) 0.0323(14) Uani 1 1 d . . . . .
O1 O 0.9950(4) 0.2619(2) 0.6719(4) 0.0573(17) Uani 1 1 d . . . . .
N5 N 0.3562(4) 0.6654(3) 1.0294(4) 0.0337(15) Uani 1 1 d . . . . .
N8 N 0.3856(4) 0.6801(2) 0.8381(4) 0.0295(14) Uani 1 1 d . . . . .
O2 O 0.9803(4) 0.3113(2) 0.5244(4) 0.0567(16) Uani 1 1 d . . . . .
F9 F 0.4321(4) 0.5393(3) 0.4298(4) 0.0810(17) Uani 1 1 d . . . . .
O3 O 0.8620(4) 0.3234(2) 0.5983(4) 0.0532(15) Uani 1 1 d . . . . .
N2 N 0.6529(4) 0.5660(3) 1.0822(4) 0.0336(15) Uani 1 1 d . . . . .
N13 N 0.2349(4) 0.5056(3) 0.6313(4) 0.0332(15) Uani 1 1 d . . . . .
O4 O 0.8775(4) 0.2318(2) 0.5258(4) 0.0563(16) Uani 1 1 d . . . . .
F3 F -0.1317(3) 0.4022(3) 0.8393(4) 0.0830(18) Uani 1 1 d . . . . .
N9 N 0.4056(4) 0.5260(3) 0.8121(4) 0.0352(15) Uani 1 1 d . . . . .
N3 N 0.5342(4) 0.7091(2) 1.0064(4) 0.0299(14) Uani 1 1 d . . . . .
N10 N 0.2000(4) 0.3891(3) 0.7419(4) 0.0319(14) Uani 1 1 d . . . . .
N7 N 0.3360(4) 0.7198(3) 0.8742(4) 0.0330(15) Uani 1 1 d . . . . .
F8 F 0.3458(4) 0.4491(3) 0.3088(4) 0.0926(19) Uani 1 1 d . . . . .
N4 N 0.4689(4) 0.7452(3) 1.0249(4) 0.0343(15) Uani 1 1 d . . . . .
F4 F 0.0216(4) 0.3390(3) 0.9560(4) 0.103(2) Uani 1 1 d . . . . .
N1 N 0.6341(5) 0.6568(3) 0.8175(5) 0.0427(17) Uani 1 1 d . . . . .
N14 N 0.1427(4) 0.5856(3) 0.5485(4) 0.0445(17) Uani 1 1 d . . . . .
H14A H 0.156335 0.578893 0.494068 0.053 Uiso 1 1 calc R . . . .
H14B H 0.105198 0.615406 0.550997 0.053 Uiso 1 1 calc R . . . .
C2 C 0.5936(5) 0.5915(3) 1.0216(5) 0.0296(17) Uani 1 1 d . . . . .
N11 N 0.1934(4) 0.2879(3) 0.7068(5) 0.0494(18) Uani 1 1 d . . . . .
H11A H 0.136394 0.283854 0.712945 0.059 Uiso 1 1 calc R . . . .
H11B H 0.222373 0.257014 0.691952 0.059 Uiso 1 1 calc R . . . .
C32 C 0.1525(5) 0.5632(3) 0.7159(5) 0.0345(19) Uani 1 1 d . . . . .
C1 C 0.5785(5) 0.6488(3) 0.8573(5) 0.0347(19) Uani 1 1 d . . . . .
C31 C 0.1788(5) 0.5507(3) 0.6271(5) 0.0350(19) Uani 1 1 d . . . . .
C12 C 0.4449(5) 0.5661(3) 0.8573(5) 0.0321(18) Uani 1 1 d . . . . .
C25 C 0.2622(5) 0.4928(3) 0.5484(5) 0.0323(18) Uani 1 1 d . . . . .
C8 C 0.3898(5) 0.5721(3) 1.0561(5) 0.0384(19) Uani 1 1 d . . . . .
H8 H 0.417982 0.534301 1.056306 0.046 Uiso 1 1 calc R . . . .
C20 C 0.3327(5) 0.3452(3) 0.7100(5) 0.0323(18) Uani 1 1 d . . . . .
C14 C 0.0352(5) 0.4220(3) 0.7090(5) 0.0360(19) Uani 1 1 d . . . . .
C9 C 0.2637(5) 0.7424(3) 0.7987(5) 0.0360(19) Uani 1 1 d . . . . .
H9 H 0.218445 0.770843 0.804201 0.043 Uiso 1 1 calc R . . . .
C10 C 0.2664(5) 0.7173(3) 0.7120(5) 0.0370(19) Uani 1 1 d . . . . .
H10 H 0.224381 0.724612 0.646735 0.044 Uiso 1 1 calc R . . . .
C13 C 0.1142(5) 0.3885(3) 0.7642(6) 0.0374(19) Uani 1 1 d . . . . .
C21 C 0.3813(6) 0.2978(3) 0.6904(5) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.353553 0.259423 0.682385 0.053 Uiso 1 1 calc R . . . .
C5 C 0.5150(6) 0.7913(3) 1.0797(5) 0.0385(19) Uani 1 1 d . . . . .
H5 H 0.485515 0.822342 1.103846 0.046 Uiso 1 1 calc R . . . .
C4 C 0.6100(6) 0.7861(3) 1.0948(5) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.659429 0.812502 1.130497 0.048 Uiso 1 1 calc R . . . .
C23 C 0.5075(5) 0.3627(3) 0.6915(5) 0.0394(19) Uani 1 1 d . . . . .
H23 H 0.567910 0.370174 0.683831 0.047 Uiso 1 1 calc R . . . .
C24 C 0.4546(5) 0.4075(3) 0.7117(5) 0.0383(19) Uani 1 1 d . . . . .
H24 H 0.480491 0.446315 0.718549 0.046 Uiso 1 1 calc R . . . .
C6 C 0.3032(5) 0.6443(3) 1.0831(5) 0.0358(19) Uani 1 1 d . . . . .
H6 H 0.259811 0.666660 1.105289 0.043 Uiso 1 1 calc R . . . .
C11 C 0.3435(5) 0.6792(3) 0.7407(6) 0.040(2) Uani 1 1 d . . . . .
H11 H 0.363832 0.655522 0.696571 0.048 Uiso 1 1 calc R . . . .
C15 C -0.0457(5) 0.4257(3) 0.7336(6) 0.041(2) Uani 1 1 d . . . . .
C19 C 0.2358(5) 0.3405(3) 0.7199(5) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.6203(5) 0.7338(3) 1.0470(5) 0.0389(19) Uani 1 1 d . . . . .
H3 H 0.679067 0.718470 1.043831 0.047 Uiso 1 1 calc R . . . .
C7 C 0.3227(5) 0.5851(3) 1.1004(5) 0.0385(19) Uani 1 1 d . . . . .
H7 H 0.295464 0.558747 1.135450 0.046 Uiso 1 1 calc R . . . .
C36 C 0.1742(5) 0.5349(4) 0.8761(6) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.202164 0.508653 0.929775 0.049 Uiso 1 1 calc R . . . .
C26 C 0.2223(6) 0.4467(4) 0.4858(6) 0.043(2) Uani 1 1 d . . . . .
C30 C 0.3327(6) 0.5229(4) 0.5257(6) 0.048(2) Uani 1 1 d . . . . .
C34 C 0.0752(5) 0.6167(4) 0.8113(6) 0.045(2) Uani 1 1 d . . . . .
H34 H 0.035371 0.648251 0.818036 0.054 Uiso 1 1 calc R . . . .
C18 C 0.1055(5) 0.3613(4) 0.8472(7) 0.052(2) Uani 1 1 d . . . . .
C27 C 0.2479(7) 0.4316(4) 0.4067(6) 0.056(2) Uani 1 1 d . . . . .
C33 C 0.0927(5) 0.6090(3) 0.7227(6) 0.043(2) Uani 1 1 d . . . . .
H33 H 0.064340 0.634402 0.668007 0.051 Uiso 1 1 calc R . . . .
C22 C 0.4702(6) 0.3062(4) 0.6825(6) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.505750 0.273653 0.671064 0.055 Uiso 1 1 calc R . . . .
C35 C 0.1148(5) 0.5793(4) 0.8887(6) 0.047(2) Uani 1 1 d . . . . .
H35 H 0.102149 0.583567 0.949224 0.056 Uiso 1 1 calc R . . . .
C16 C -0.0514(6) 0.3979(4) 0.8152(7) 0.057(3) Uani 1 1 d . . . . .
C28 C 0.3201(7) 0.4630(5) 0.3863(6) 0.061(3) Uani 1 1 d . . . . .
C29 C 0.3618(6) 0.5081(4) 0.4478(7) 0.052(2) Uani 1 1 d . . . . .
C17 C 0.0256(6) 0.3658(4) 0.8729(6) 0.062(3) Uani 1 1 d . . . . .
B1 B 0.3632(6) 0.7272(4) 0.9861(6) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.321301 0.756767 1.003977 0.044 Uiso 1 1 calc R . . . .


_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 N15 2.126(6) . ?
Co1 N12 2.103(6) . ?
Co1 N2 2.112(6) 3_667 ?
Co1 N13 2.104(6) . ?
Co1 N9 2.114(6) . ?
Co1 N10 2.127(6) . ?
Fe1 N6 1.968(6) . ?
Fe1 N8 1.976(6) . ?
Fe1 N3 1.965(6) . ?
Fe1 C2 1.900(8) . ?
Fe1 C1 1.929(8) . ?
Fe1 C12 1.896(8) . ?
Cl1 O1 1.443(5) . ?
Cl1 O2 1.431(5) . ?
Cl1 O3 1.444(6) . ?
Cl1 O4 1.430(5) . ?
F1 C14 1.333(8) . ?
F6 C26 1.361(9) . ?
F10 C30 1.358(9) . ?
F2 C15 1.339(8) . ?
F5 C18 1.345(8) . ?
F7 C27 1.339(9) . ?
N6 N5 1.354(7) . ?
N6 C8 1.350(9) . ?
N15 C32 1.353(8) . ?
N15 C36 1.325(8) . ?
N12 C20 1.345(8) . ?
N12 C24 1.320(9) . ?
N5 C6 1.353(9) . ?
N5 B1 1.546(10) . ?
N8 N7 1.362(7) . ?
N8 C11 1.327(8) . ?
F9 C29 1.350(9) . ?
N2 C2 1.163(8) . ?
N13 C31 1.303(9) . ?
N13 C25 1.405(8) . ?
F3 C16 1.344(9) . ?
N9 C12 1.154(8) . ?
N3 N4 1.355(7) . ?
N3 C3 1.333(8) . ?
N10 C13 1.405(9) . ?
N10 C19 1.303(9) . ?
N7 C9 1.344(8) . ?
N7 B1 1.527(10) . ?
F8 C28 1.322(9) . ?
N4 C5 1.345(9) . ?
N4 B1 1.530(10) . ?
F4 C17 1.354(9) . ?
N1 C1 1.157(9) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.334(8) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C19 1.330(9) . ?
C32 C31 1.473(10) . ?
C32 C33 1.385(10) . ?
C25 C26 1.375(10) . ?
C25 C30 1.369(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.373(10) . ?
C20 C21 1.370(10) . ?
C20 C19 1.486(10) . ?
C14 C13 1.397(10) . ?
C14 C15 1.355(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(10) . ?
C13 C18 1.382(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.352(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.400(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(9) . ?
C23 C22 1.380(10) . ?
C24 H24 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.374(10) . ?
C11 H11 0.9500 . ?
C15 C16 1.352(11) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.384(10) . ?
C26 C27 1.351(11) . ?
C30 C29 1.362(11) . ?
C34 H34 0.9500 . ?
C34 C33 1.387(10) . ?
C34 C35 1.364(10) . ?
C18 C17 1.351(11) . ?
C27 C28 1.391(13) . ?
C33 H33 0.9500 . ?
C22 H22 0.9500 . ?
C35 H35 0.9500 . ?
C16 C17 1.372(11) . ?
C28 C29 1.355(12) . ?
B1 H1 1.0000 . ?

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
N15 Co1 N10 98.0(2) . . ?
N12 Co1 N15 169.8(2) . . ?
N12 Co1 N2 91.8(2) . 3_667 ?
N12 Co1 N13 95.2(2) . . ?
N12 Co1 N9 94.5(2) . . ?
N12 Co1 N10 76.8(2) . . ?
N2 Co1 N15 96.7(2) 3_667 . ?
N2 Co1 N9 85.5(2) 3_667 . ?
N2 Co1 N10 86.8(2) 3_667 . ?
N13 Co1 N15 76.7(2) . . ?
N13 Co1 N2 172.2(2) . 3_667 ?
N13 Co1 N9 90.4(2) . . ?
N13 Co1 N10 98.3(2) . . ?
N9 Co1 N15 91.8(2) . . ?
N9 Co1 N10 168.2(2) . . ?
N6 Fe1 N8 88.3(2) . . ?
N3 Fe1 N6 88.0(2) . . ?
N3 Fe1 N8 88.5(2) . . ?
C2 Fe1 N6 90.7(3) . . ?
C2 Fe1 N8 178.8(3) . . ?
C2 Fe1 N3 92.2(3) . . ?
C2 Fe1 C1 86.7(3) . . ?
C1 Fe1 N6 177.4(3) . . ?
C1 Fe1 N8 94.2(3) . . ?
C1 Fe1 N3 91.5(3) . . ?
C12 Fe1 N6 90.1(3) . . ?
C12 Fe1 N8 88.7(3) . . ?
C12 Fe1 N3 176.7(3) . . ?
C12 Fe1 C2 90.6(3) . . ?
C12 Fe1 C1 90.6(3) . . ?
O1 Cl1 O3 109.2(4) . . ?
O2 Cl1 O1 108.8(3) . . ?
O2 Cl1 O3 108.9(3) . . ?
O4 Cl1 O1 108.7(3) . . ?
O4 Cl1 O2 110.9(4) . . ?
O4 Cl1 O3 110.4(3) . . ?
N5 N6 Fe1 119.7(5) . . ?
C8 N6 Fe1 133.3(5) . . ?
C8 N6 N5 107.0(6) . . ?
C32 N15 Co1 115.1(5) . . ?
C36 N15 Co1 126.4(5) . . ?
C36 N15 C32 118.4(6) . . ?
C20 N12 Co1 115.8(5) . . ?
C24 N12 Co1 126.3(5) . . ?
C24 N12 C20 117.7(6) . . ?
N6 N5 B1 118.6(6) . . ?
C6 N5 N6 108.9(6) . . ?
C6 N5 B1 132.5(6) . . ?
N7 N8 Fe1 119.3(4) . . ?
C11 N8 Fe1 134.1(5) . . ?
C11 N8 N7 106.5(6) . . ?
C2 N2 Co1 148.8(6) . 3_667 ?
C31 N13 Co1 116.2(5) . . ?
C31 N13 C25 118.5(6) . . ?
C25 N13 Co1 124.8(4) . . ?
C12 N9 Co1 152.2(6) . . ?
N4 N3 Fe1 120.2(4) . . ?
C3 N3 Fe1 132.4(5) . . ?
C3 N3 N4 107.4(6) . . ?
C13 N10 Co1 122.1(5) . . ?
C19 N10 Co1 115.8(5) . . ?
C19 N10 C13 121.1(6) . . ?
N8 N7 B1 118.8(6) . . ?
C9 N7 N8 109.2(6) . . ?
C9 N7 B1 131.7(7) . . ?
N3 N4 B1 118.4(6) . . ?
C5 N4 N3 109.0(6) . . ?
C5 N4 B1 132.6(7) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N2 C2 Fe1 174.9(6) . . ?
H11A N11 H11B 120.0 . . ?
C19 N11 H11A 120.0 . . ?
C19 N11 H11B 120.0 . . ?
N15 C32 C31 114.4(6) . . ?
N15 C32 C33 121.6(7) . . ?
C33 C32 C31 124.0(7) . . ?
N1 C1 Fe1 176.3(7) . . ?
N13 C31 N14 125.0(7) . . ?
N13 C31 C32 117.0(6) . . ?
N14 C31 C32 118.0(7) . . ?
N9 C12 Fe1 172.1(7) . . ?
C26 C25 N13 121.7(7) . . ?
C30 C25 N13 123.5(7) . . ?
C30 C25 C26 114.7(7) . . ?
N6 C8 H8 125.0 . . ?
N6 C8 C7 110.1(7) . . ?
C7 C8 H8 125.0 . . ?
N12 C20 C21 122.0(7) . . ?
N12 C20 C19 114.7(6) . . ?
C21 C20 C19 123.4(7) . . ?
F1 C14 C13 119.1(7) . . ?
F1 C14 C15 118.8(7) . . ?
C15 C14 C13 122.0(7) . . ?
N7 C9 H9 125.8 . . ?
N7 C9 C10 108.4(7) . . ?
C10 C9 H9 125.8 . . ?
C9 C10 H10 127.6 . . ?
C11 C10 C9 104.8(6) . . ?
C11 C10 H10 127.6 . . ?
C14 C13 N10 121.0(7) . . ?
C18 C13 N10 123.1(7) . . ?
C18 C13 C14 115.5(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(7) . . ?
C22 C21 H21 120.3 . . ?
N4 C5 H5 125.5 . . ?
N4 C5 C4 109.0(7) . . ?
C4 C5 H5 125.5 . . ?
C5 C4 H4 127.2 . . ?
C5 C4 C3 105.6(7) . . ?
C3 C4 H4 127.2 . . ?
C24 C23 H23 121.1 . . ?
C24 C23 C22 117.9(7) . . ?
C22 C23 H23 121.1 . . ?
N12 C24 C23 124.0(7) . . ?
N12 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
N5 C6 H6 125.7 . . ?
N5 C6 C7 108.7(7) . . ?
C7 C6 H6 125.7 . . ?
N8 C11 C10 111.0(7) . . ?
N8 C11 H11 124.5 . . ?
C10 C11 H11 124.5 . . ?
F2 C15 C14 119.8(7) . . ?
F2 C15 C16 119.7(7) . . ?
C16 C15 C14 120.5(7) . . ?
N10 C19 N11 125.4(7) . . ?
N10 C19 C20 116.3(7) . . ?
N11 C19 C20 118.2(7) . . ?
N3 C3 C4 109.0(7) . . ?
N3 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
C8 C7 C6 105.4(7) . . ?
C8 C7 H7 127.3 . . ?
C6 C7 H7 127.3 . . ?
N15 C36 H36 118.2 . . ?
N15 C36 C35 123.6(7) . . ?
C35 C36 H36 118.2 . . ?
F6 C26 C25 118.6(7) . . ?
C27 C26 F6 117.2(8) . . ?
C27 C26 C25 124.0(9) . . ?
F10 C30 C25 118.7(7) . . ?
F10 C30 C29 118.4(8) . . ?
C29 C30 C25 122.9(8) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.4(7) . . ?
F5 C18 C13 119.2(7) . . ?
F5 C18 C17 118.1(8) . . ?
C17 C18 C13 122.6(8) . . ?
F7 C27 C26 121.1(9) . . ?
F7 C27 C28 119.3(8) . . ?
C26 C27 C28 119.6(9) . . ?
C32 C33 C34 118.3(7) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C21 C22 C23 119.1(7) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C36 C35 H35 121.2 . . ?
C34 C35 C36 117.7(8) . . ?
C34 C35 H35 121.2 . . ?
F3 C16 C15 120.0(8) . . ?
F3 C16 C17 120.6(8) . . ?
C15 C16 C17 119.4(8) . . ?
F8 C28 C27 120.4(9) . . ?
F8 C28 C29 122.0(10) . . ?
C29 C28 C27 117.6(8) . . ?
F9 C29 C30 119.9(9) . . ?
F9 C29 C28 118.8(8) . . ?
C28 C29 C30 121.2(9) . . ?
F4 C17 C16 119.9(8) . . ?
C18 C17 F4 120.1(8) . . ?
C18 C17 C16 119.9(8) . . ?
N5 B1 H1 111.9 . . ?
N7 B1 N5 107.0(6) . . ?
N7 B1 N4 107.1(6) . . ?
N7 B1 H1 111.9 . . ?
N4 B1 N5 106.9(6) . . ?
N4 B1 H1 111.9 . . ?

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 N15 C32 C31 3.0(8) . . . . ?
Co1 N15 C32 C33 -175.3(5) . . . . ?
Co1 N15 C36 C35 175.3(6) . . . . ?
Co1 N12 C20 C21 -172.3(6) . . . . ?
Co1 N12 C20 C19 7.5(8) . . . . ?
Co1 N12 C24 C23 172.1(5) . . . . ?
Co1 N13 C31 N14 173.9(6) . . . . ?
Co1 N13 C31 C32 -7.1(8) . . . . ?
Co1 N13 C25 C26 84.2(8) . . . . ?
Co1 N13 C25 C30 -92.7(8) . . . . ?
Co1 N10 C13 C14 71.0(8) . . . . ?
Co1 N10 C13 C18 -101.1(8) . . . . ?
Co1 N10 C19 N11 174.8(6) . . . . ?
Co1 N10 C19 C20 -4.4(8) . . . . ?
Fe1 N6 N5 C6 177.8(4) . . . . ?
Fe1 N6 N5 B1 -1.2(8) . . . . ?
Fe1 N6 C8 C7 -176.9(5) . . . . ?
Fe1 N8 N7 C9 -176.7(4) . . . . ?
Fe1 N8 N7 B1 -1.6(8) . . . . ?
Fe1 N8 C11 C10 176.0(5) . . . . ?
Fe1 N3 N4 C5 178.0(4) . . . . ?
Fe1 N3 N4 B1 0.1(8) . . . . ?
Fe1 N3 C3 C4 -178.4(5) . . . . ?
F1 C14 C13 N10 8.0(11) . . . . ?
F1 C14 C13 C18 -179.4(7) . . . . ?
F1 C14 C15 F2 0.3(11) . . . . ?
F1 C14 C15 C16 178.9(7) . . . . ?
F6 C26 C27 F7 -0.6(11) . . . . ?
F6 C26 C27 C28 177.7(7) . . . . ?
F10 C30 C29 F9 -0.9(12) . . . . ?
F10 C30 C29 C28 -179.7(8) . . . . ?
F2 C15 C16 F3 -1.8(13) . . . . ?
F2 C15 C16 C17 178.6(8) . . . . ?
F5 C18 C17 F4 0.5(14) . . . . ?
F5 C18 C17 C16 179.9(8) . . . . ?
F7 C27 C28 F8 -1.3(13) . . . . ?
F7 C27 C28 C29 178.1(8) . . . . ?
N6 N5 C6 C7 -0.4(7) . . . . ?
N6 N5 B1 N7 58.0(8) . . . . ?
N6 N5 B1 N4 -56.4(8) . . . . ?
N6 C8 C7 C6 -0.8(8) . . . . ?
N15 C32 C31 N13 2.7(9) . . . . ?
N15 C32 C31 N14 -178.3(6) . . . . ?
N15 C32 C33 C34 -0.6(11) . . . . ?
N15 C36 C35 C34 -0.1(12) . . . . ?
N12 C20 C21 C22 -0.3(11) . . . . ?
N12 C20 C19 N10 -2.0(10) . . . . ?
N12 C20 C19 N11 178.7(6) . . . . ?
N5 N6 C8 C7 0.6(8) . . . . ?
N5 C6 C7 C8 0.8(8) . . . . ?
N8 N7 C9 C10 -0.2(8) . . . . ?
N8 N7 B1 N5 -56.0(8) . . . . ?
N8 N7 B1 N4 58.3(8) . . . . ?
N13 C25 C26 F6 5.5(11) . . . . ?
N13 C25 C26 C27 -178.1(7) . . . . ?
N13 C25 C30 F10 -2.1(11) . . . . ?
N13 C25 C30 C29 176.6(7) . . . . ?
F3 C16 C17 F4 -1.2(15) . . . . ?
F3 C16 C17 C18 179.3(9) . . . . ?
N3 N4 C5 C4 1.7(8) . . . . ?
N3 N4 B1 N5 56.9(8) . . . . ?
N3 N4 B1 N7 -57.4(8) . . . . ?
N10 C13 C18 F5 -5.8(12) . . . . ?
N10 C13 C18 C17 173.6(8) . . . . ?
N7 N8 C11 C10 -0.5(8) . . . . ?
N7 C9 C10 C11 -0.1(8) . . . . ?
F8 C28 C29 F9 -0.6(13) . . . . ?
F8 C28 C29 C30 178.2(8) . . . . ?
N4 N3 C3 C4 1.8(8) . . . . ?
N4 C5 C4 C3 -0.6(8) . . . . ?
C32 N15 C36 C35 -1.6(11) . . . . ?
C31 N13 C25 C26 -104.3(8) . . . . ?
C31 N13 C25 C30 78.8(9) . . . . ?
C31 C32 C33 C34 -178.7(7) . . . . ?
C25 N13 C31 N14 1.7(11) . . . . ?
C25 N13 C31 C32 -179.3(6) . . . . ?
C25 C26 C27 F7 -177.0(7) . . . . ?
C25 C26 C27 C28 1.3(13) . . . . ?
C25 C30 C29 F9 -179.6(7) . . . . ?
C25 C30 C29 C28 1.7(13) . . . . ?
C8 N6 N5 C6 -0.1(7) . . . . ?
C8 N6 N5 B1 -179.1(6) . . . . ?
C20 N12 C24 C23 -1.6(11) . . . . ?
C20 C21 C22 C23 -2.0(12) . . . . ?
C14 C13 C18 F5 -178.3(7) . . . . ?
C14 C13 C18 C17 1.1(13) . . . . ?
C14 C15 C16 F3 179.5(8) . . . . ?
C14 C15 C16 C17 -0.1(14) . . . . ?
C9 N7 B1 N5 117.7(8) . . . . ?
C9 N7 B1 N4 -128.0(8) . . . . ?
C9 C10 C11 N8 0.4(9) . . . . ?
C13 N10 C19 N11 6.6(12) . . . . ?
C13 N10 C19 C20 -172.6(6) . . . . ?
C13 C14 C15 F2 -176.9(7) . . . . ?
C13 C14 C15 C16 1.8(13) . . . . ?
C13 C18 C17 F4 -178.9(8) . . . . ?
C13 C18 C17 C16 0.5(15) . . . . ?
C21 C20 C19 N10 177.8(7) . . . . ?
C21 C20 C19 N11 -1.5(11) . . . . ?
C5 N4 B1 N5 -120.4(8) . . . . ?
C5 N4 B1 N7 125.3(8) . . . . ?
C5 C4 C3 N3 -0.7(8) . . . . ?
C24 N12 C20 C21 2.1(10) . . . . ?
C24 N12 C20 C19 -178.1(6) . . . . ?
C24 C23 C22 C21 2.4(11) . . . . ?
C6 N5 B1 N7 -120.7(8) . . . . ?
C6 N5 B1 N4 124.9(8) . . . . ?
C11 N8 N7 C9 0.5(7) . . . . ?
C11 N8 N7 B1 175.5(6) . . . . ?
C15 C14 C13 N10 -174.9(7) . . . . ?
C15 C14 C13 C18 -2.3(11) . . . . ?
C15 C16 C17 F4 178.3(8) . . . . ?
C15 C16 C17 C18 -1.1(15) . . . . ?
C19 N10 C13 C14 -121.6(8) . . . . ?
C19 N10 C13 C18 66.3(10) . . . . ?
C19 C20 C21 C22 179.9(7) . . . . ?
C3 N3 N4 C5 -2.1(7) . . . . ?
C3 N3 N4 B1 180.0(6) . . . . ?
C36 N15 C32 C31 -179.8(6) . . . . ?
C36 N15 C32 C33 1.9(10) . . . . ?
C26 C25 C30 F10 -179.2(6) . . . . ?
C26 C25 C30 C29 -0.5(11) . . . . ?
C26 C27 C28 F8 -179.6(7) . . . . ?
C26 C27 C28 C29 -0.1(13) . . . . ?
C30 C25 C26 F6 -177.3(7) . . . . ?
C30 C25 C26 C27 -0.9(11) . . . . ?
C27 C28 C29 F9 180.0(8) . . . . ?
C27 C28 C29 C30 -1.3(13) . . . . ?
C33 C32 C31 N13 -179.1(7) . . . . ?
C33 C32 C31 N14 -0.1(11) . . . . ?
C33 C34 C35 C36 1.5(12) . . . . ?
C22 C23 C24 N12 -0.6(11) . . . . ?
C35 C34 C33 C32 -1.2(12) . . . . ?
B1 N5 C6 C7 178.3(7) . . . . ?
B1 N7 C9 C10 -174.4(7) . . . . ?
B1 N4 C5 C4 179.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_4MeOH_2H2O_250K
_database_code_depnum_ccdc_archive 'CCDC 2321116'
loop_
_audit_author_name
_audit_author_address
'Jyoti yadav'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_1_4MeOH_2H2O_250K   
;
PROBLEM:  Ratio Observed / Unique Reflections (too) Low ..        35% Check
RESPONSE: The crystal was weakly diffracting at high temperature and thus the 
quality of data was poor. To get reliable structural information, few bad 
reflections were removed which led to low value.
;
_vrf_PLAT411_1_4MeOH_2H2O_250K   
;
PROBLEM:  Short Inter H...H Contact  H4       ..H6       .       1.97 Ang.
RESPONSE: The simulated position of H4 and H6 may have the position  and/or
thermal disorder.
;
# end Validation Reply Form

_audit_creation_date             2023-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H22 B Co F10 Fe N15, Cl O4, 2(C H4 O), H2 O'
_chemical_formula_sum            'C38 H32 B Cl Co F10 Fe N15 O7'
_chemical_formula_weight         1161.82
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.938(11)
_cell_length_b                   20.830(16)
_cell_length_c                   15.450(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.72(2)
_cell_angle_gamma                90
_cell_volume                     4670(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4200
_cell_measurement_temperature    250.00
_cell_measurement_theta_max      18.86
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1149 before and 0.0991 after correction.
The Ratio of minimum to maximum transmission is 0.6712.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1440
_diffrn_reflns_av_unetI/netI     0.2510
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23755
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_min         2.407
_diffrn_ambient_temperature      250.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.950
_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                3019
_reflns_number_total             8732
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         8732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2343
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      0.936
_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)+(0.0563P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.2135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Ternary CH refined with riding coordinates:
 B1(H1)
2.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C23(H23), C3(H3), C33(H33), C34(H34), C36(H36), C21(H21), C11(H11),
 C24(H24), C22(H22), C8(H8), C9(H9), C5(H5), C6(H6), C4(H4), C10(H10), C7(H7)
2.d X=CH2 refined with riding coordinates:
 N11(H11A,H11B), N14(H14A,H14B)
2.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C37(H37A,H37B,H37C)
2.f Idealised tetrahedral OH refined as rotating group:
 O7(H7A), O6(H6A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30126(7) 0.50238(5) 0.80126(7) 0.0421(3) Uani 1 1 d . . . . .
Fe1 Fe 0.46742(8) 0.36104(6) 1.02454(7) 0.0459(4) Uani 1 1 d . . . . .
Cl1 Cl -0.11256(19) 0.37089(13) 0.63167(17) 0.0695(8) Uani 1 1 d . . . . .
F6 F 0.0571(3) 0.5341(2) 0.6863(3) 0.0647(14) Uani 1 1 d . . . . .
F5 F 0.4231(4) 0.6052(3) 0.6561(3) 0.0742(16) Uani 1 1 d . . . . .
F10 F 0.1562(4) 0.3804(3) 0.9117(3) 0.0753(16) Uani 1 1 d . . . . .
F1 F 0.1606(4) 0.4763(3) 0.5623(3) 0.0843(18) Uani 1 1 d . . . . .
F7 F -0.0913(4) 0.5568(3) 0.7502(4) 0.0916(18) Uani 1 1 d . . . . .
F4 F 0.4734(4) 0.5787(3) 0.5044(4) 0.096(2) Uani 1 1 d . . . . .
F9 F 0.0075(4) 0.4039(3) 0.9744(4) 0.0903(19) Uani 1 1 d . . . . .
F8 F -0.1184(4) 0.4926(3) 0.8936(4) 0.102(2) Uani 1 1 d . . . . .
O7 O 0.1577(4) 0.2245(3) 0.6203(5) 0.076(2) Uani 1 1 d . . . . .
H7A H 0.208048 0.207172 0.621563 0.114 Uiso 1 1 calc GR . . . .
O5 O -0.1185(5) 0.2807(4) 0.8531(4) 0.086(2) Uani 1 1 d . . . . .
H5A H -0.097035 0.287542 0.807037 0.129 Uiso 1 1 d G . . . .
H5B H -0.073617 0.273827 0.898655 0.129 Uiso 1 1 d G . . . .
F3 F 0.3676(5) 0.5004(3) 0.3816(4) 0.116(2) Uani 1 1 d . . . . .
N3 N 0.5566(5) 0.2927(3) 1.0818(5) 0.0520(19) Uani 1 1 d . . . . .
F2 F 0.2141(5) 0.4478(3) 0.4127(4) 0.119(2) Uani 1 1 d . . . . .
N12 N 0.2371(4) 0.5687(3) 0.8500(4) 0.0421(17) Uani 1 1 d . . . . .
N4 N 0.5926(5) 0.2536(4) 1.0289(5) 0.062(2) Uani 1 1 d . . . . .
N15 N 0.3558(5) 0.4368(3) 0.7401(4) 0.0431(17) Uani 1 1 d . . . . .
N10 N 0.2652(4) 0.5550(3) 0.6950(4) 0.0423(17) Uani 1 1 d . . . . .
N11 N 0.2012(5) 0.6541(3) 0.6435(4) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.210421 0.647857 0.590568 0.067 Uiso 1 1 calc R . . . .
H11B H 0.175629 0.689524 0.655314 0.067 Uiso 1 1 calc R . . . .
N8 N 0.4093(5) 0.2938(3) 0.9367(5) 0.058(2) Uani 1 1 d . . . . .
N13 N 0.1931(5) 0.4476(3) 0.7673(4) 0.0426(17) Uani 1 1 d . . . . .
N2 N 0.5877(5) 0.4497(3) 1.1606(4) 0.0463(19) Uani 1 1 d . . . . .
O2 O -0.1558(5) 0.3383(3) 0.5521(4) 0.094(2) Uani 1 1 d . . . . .
N6 N 0.5538(5) 0.3806(4) 0.9456(4) 0.055(2) Uani 1 1 d . . . . .
N9 N 0.3377(5) 0.4547(3) 0.9086(4) 0.0455(18) Uani 1 1 d . . . . .
N14 N 0.1459(5) 0.3471(3) 0.7067(4) 0.063(2) Uani 1 1 d . . . . .
H14A H 0.090995 0.351610 0.715936 0.075 Uiso 1 1 calc R . . . .
H14B H 0.160191 0.312209 0.682142 0.075 Uiso 1 1 calc R . . . .
N5 N 0.5935(5) 0.3323(4) 0.9109(5) 0.066(2) Uani 1 1 d . . . . .
O1 O -0.0551(5) 0.3271(4) 0.6916(5) 0.108(3) Uani 1 1 d . . . . .
N7 N 0.4638(5) 0.2549(4) 0.8971(5) 0.067(2) Uani 1 1 d . . . . .
N1 N 0.3224(5) 0.3266(4) 1.1256(5) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.4703(6) 0.3895(4) 0.6808(5) 0.053(2) Uani 1 1 d . . . . .
H35 H 0.529664 0.391231 0.670158 0.064 Uiso 1 1 calc R . . . .
C13 C 0.2884(6) 0.5416(4) 0.6124(6) 0.047(2) Uani 1 1 d . . . . .
O3 O -0.1817(5) 0.3941(4) 0.6747(5) 0.116(3) Uani 1 1 d . . . . .
C18 C 0.3692(7) 0.5669(4) 0.5963(6) 0.054(2) Uani 1 1 d . . . . .
C20 C 0.2087(5) 0.6189(4) 0.7936(6) 0.044(2) Uani 1 1 d . . . . .
C25 C 0.1114(6) 0.4566(4) 0.7968(6) 0.046(2) Uani 1 1 d . . . . .
C23 C 0.1792(6) 0.6201(4) 0.9609(6) 0.053(2) Uani 1 1 d . . . . .
H23 H 0.169290 0.619496 1.018749 0.063 Uiso 1 1 calc R . . . .
C3 C 0.5953(7) 0.2758(5) 1.1646(7) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.582147 0.294817 1.215319 0.076 Uiso 1 1 calc R . . . .
C33 C 0.3277(6) 0.3362(4) 0.6652(6) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.288673 0.301064 0.645241 0.066 Uiso 1 1 calc R . . . .
C30 C 0.0462(6) 0.5016(4) 0.7580(6) 0.054(2) Uani 1 1 d . . . . .
C34 C 0.4140(7) 0.3387(4) 0.6505(6) 0.061(3) Uani 1 1 d . . . . .
H34 H 0.434863 0.305287 0.619318 0.073 Uiso 1 1 calc R . . . .
C2 C 0.5372(6) 0.4182(4) 1.1085(5) 0.041(2) Uani 1 1 d . . . . .
C36 C 0.4403(6) 0.4381(4) 0.7270(5) 0.046(2) Uani 1 1 d . . . . .
H36 H 0.479781 0.472509 0.749298 0.055 Uiso 1 1 calc R . . . .
O4 O -0.0558(6) 0.4216(4) 0.6114(5) 0.121(3) Uani 1 1 d . . . . .
C32 C 0.2987(6) 0.3871(4) 0.7106(5) 0.043(2) Uani 1 1 d . . . . .
C26 C 0.0963(6) 0.4237(5) 0.8706(6) 0.054(2) Uani 1 1 d . . . . .
C21 C 0.1644(6) 0.6706(4) 0.8212(6) 0.059(2) Uani 1 1 d . . . . .
H21 H 0.143699 0.705029 0.782204 0.070 Uiso 1 1 calc R . . . .
C11 C 0.3238(7) 0.2742(4) 0.9051(6) 0.068(3) Uani 1 1 d . . . . .
H11 H 0.271743 0.291481 0.920906 0.082 Uiso 1 1 calc R . . . .
C24 C 0.2217(6) 0.5699(4) 0.9312(5) 0.049(2) Uani 1 1 d . . . . .
H24 H 0.240890 0.534895 0.969398 0.059 Uiso 1 1 calc R . . . .
C27 C 0.0200(7) 0.4367(5) 0.9025(7) 0.061(3) Uani 1 1 d . . . . .
C17 C 0.3943(7) 0.5527(5) 0.5193(7) 0.064(3) Uani 1 1 d . . . . .
C22 C 0.1510(6) 0.6713(5) 0.9063(6) 0.064(3) Uani 1 1 d . . . . .
H22 H 0.122598 0.706641 0.926604 0.077 Uiso 1 1 calc R . . . .
C19 C 0.2261(6) 0.6101(4) 0.7055(5) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.3859(6) 0.4211(4) 0.9573(5) 0.040(2) Uani 1 1 d . . . . .
C28 C -0.0423(7) 0.4806(5) 0.8626(7) 0.066(3) Uani 1 1 d . . . . .
C31 C 0.2076(6) 0.3934(4) 0.7300(5) 0.045(2) Uani 1 1 d . . . . .
C29 C -0.0316(7) 0.5132(5) 0.7903(7) 0.064(3) Uani 1 1 d . . . . .
C1 C 0.3802(7) 0.3403(4) 1.0919(6) 0.051(2) Uani 1 1 d . . . . .
C8 C 0.5855(6) 0.4344(5) 0.9177(6) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.568299 0.475925 0.931293 0.073 Uiso 1 1 calc R . . . .
C9 C 0.4111(8) 0.2139(5) 0.8430(7) 0.081(3) Uani 1 1 d . . . . .
H9 H 0.432195 0.182619 0.808570 0.097 Uiso 1 1 calc R . . . .
C5 C 0.6538(7) 0.2147(5) 1.0798(8) 0.075(3) Uani 1 1 d . . . . .
H5 H 0.689342 0.183837 1.058751 0.090 Uiso 1 1 calc R . . . .
C6 C 0.6513(8) 0.3569(7) 0.8626(7) 0.084(4) Uani 1 1 d . . . . .
H6 H 0.687849 0.333252 0.832082 0.101 Uiso 1 1 calc R . . . .
C16 C 0.3433(9) 0.5129(6) 0.4577(7) 0.080(3) Uani 1 1 d . . . . .
O6 O 0.0494(8) 0.2578(5) 0.4533(6) 0.154(4) Uani 1 1 d . . . . .
H6A H 0.087034 0.243778 0.497639 0.231 Uiso 1 1 calc GR . . . .
C4 C 0.6572(7) 0.2267(5) 1.1669(8) 0.079(3) Uani 1 1 d . . . . .
H4 H 0.693507 0.206044 1.217276 0.095 Uiso 1 1 calc R . . . .
C15 C 0.2640(8) 0.4876(5) 0.4721(6) 0.070(3) Uani 1 1 d . . . . .
C10 C 0.3218(8) 0.2238(5) 0.8447(7) 0.086(3) Uani 1 1 d . . . . .
H10 H 0.269822 0.201574 0.812270 0.103 Uiso 1 1 calc R . . . .
C7 C 0.6462(8) 0.4215(8) 0.8669(7) 0.089(4) Uani 1 1 d . . . . .
H7 H 0.678183 0.451571 0.840126 0.107 Uiso 1 1 calc R . . . .
C14 C 0.2387(7) 0.5022(5) 0.5484(6) 0.065(3) Uani 1 1 d . . . . .
B1 B 0.5685(8) 0.2638(7) 0.9280(8) 0.075(4) Uani 1 1 d . . . . .
H1 H 0.601607 0.232832 0.898209 0.090 Uiso 1 1 calc R . . . .
C38 C 0.1063(9) 0.1854(6) 0.6565(10) 0.141(5) Uani 1 1 d . . . . .
H38A H 0.065258 0.161127 0.609834 0.211 Uiso 1 1 calc GR . . . .
H38B H 0.070165 0.210509 0.688790 0.211 Uiso 1 1 calc GR . . . .
H38C H 0.145831 0.156108 0.697154 0.211 Uiso 1 1 calc GR . . . .
C37 C 0.0701(12) 0.3225(8) 0.4393(11) 0.190(8) Uani 1 1 d . . . . .
H37A H 0.049806 0.332630 0.376417 0.285 Uiso 1 1 calc GR . . . .
H37B H 0.136102 0.329181 0.458824 0.285 Uiso 1 1 calc GR . . . .
H37C H 0.038684 0.350142 0.473087 0.285 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
Co1 N12 1.933(6) . ?
Co1 N15 1.946(7) . ?
Co1 N10 1.942(6) . ?
Co1 N13 1.946(7) . ?
Co1 N2 1.906(7) 3_667 ?
Co1 N9 1.899(7) . ?
Fe1 N3 2.005(7) . ?
Fe1 N8 2.000(7) . ?
Fe1 N6 2.017(8) . ?
Fe1 C2 1.883(9) . ?
Fe1 C12 1.878(9) . ?
Fe1 C1 1.900(11) . ?
Cl1 O2 1.419(6) . ?
Cl1 O1 1.430(7) . ?
Cl1 O3 1.438(8) . ?
Cl1 O4 1.435(7) . ?
F6 C30 1.341(9) . ?
F5 C18 1.336(9) . ?
F10 C26 1.323(9) . ?
F1 C14 1.347(10) . ?
F7 C29 1.320(9) . ?
F4 C17 1.368(11) . ?
F9 C27 1.353(10) . ?
F8 C28 1.358(10) . ?
O7 H7A 0.8300 . ?
O7 C38 1.331(13) . ?
O5 H5A 0.8599 . ?
O5 H5B 0.8606 . ?
F3 C16 1.335(10) . ?
N3 N4 1.354(9) . ?
N3 C3 1.320(10) . ?
F2 C15 1.326(10) . ?
N12 C20 1.363(9) . ?
N12 C24 1.327(9) . ?
N4 C5 1.330(10) . ?
N4 B1 1.529(13) . ?
N15 C36 1.325(9) . ?
N15 C32 1.349(9) . ?
N10 C13 1.428(10) . ?
N10 C19 1.315(9) . ?
N11 H11A 0.8700 . ?
N11 H11B 0.8700 . ?
N11 C19 1.315(9) . ?
N8 N7 1.388(9) . ?
N8 C11 1.320(10) . ?
N13 C25 1.413(10) . ?
N13 C31 1.309(10) . ?
N2 C2 1.166(9) . ?
N6 N5 1.343(9) . ?
N6 C8 1.327(10) . ?
N9 C12 1.148(9) . ?
N14 H14A 0.8700 . ?
N14 H14B 0.8700 . ?
N14 C31 1.324(9) . ?
N5 C6 1.369(13) . ?
N5 B1 1.514(14) . ?
N7 C9 1.318(10) . ?
N7 B1 1.535(13) . ?
N1 C1 1.145(10) . ?
C35 H35 0.9400 . ?
C35 C34 1.364(11) . ?
C35 C36 1.374(11) . ?
C13 C18 1.391(11) . ?
C13 C14 1.362(11) . ?
C18 C17 1.362(12) . ?
C20 C21 1.385(11) . ?
C20 C19 1.456(11) . ?
C25 C30 1.382(11) . ?
C25 C26 1.394(11) . ?
C23 H23 0.9400 . ?
C23 C24 1.358(11) . ?
C23 C22 1.362(11) . ?
C3 H3 0.9400 . ?
C3 C4 1.374(12) . ?
C33 H33 0.9400 . ?
C33 C34 1.363(11) . ?
C33 C32 1.396(11) . ?
C30 C29 1.390(12) . ?
C34 H34 0.9400 . ?
C36 H36 0.9400 . ?
C32 C31 1.467(11) . ?
C26 C27 1.372(12) . ?
C21 H21 0.9400 . ?
C21 C22 1.377(11) . ?
C11 H11 0.9400 . ?
C11 C10 1.401(12) . ?
C24 H24 0.9400 . ?
C27 C28 1.345(12) . ?
C17 C16 1.352(13) . ?
C22 H22 0.9400 . ?
C28 C29 1.349(13) . ?
C8 H8 0.9400 . ?
C8 C7 1.359(13) . ?
C9 H9 0.9400 . ?
C9 C10 1.356(13) . ?
C5 H5 0.9400 . ?
C5 C4 1.358(13) . ?
C6 H6 0.9400 . ?
C6 C7 1.351(14) . ?
C16 C15 1.364(14) . ?
O6 H6A 0.8300 . ?
O6 C37 1.410(14) . ?
C4 H4 0.9400 . ?
C15 C14 1.354(13) . ?
C10 H10 0.9400 . ?
C7 H7 0.9400 . ?
B1 H1 0.9900 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?

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
N12 Co1 N15 173.8(3) . . ?
N12 Co1 N10 82.1(3) . . ?
N12 Co1 N13 93.9(3) . . ?
N10 Co1 N15 92.9(3) . . ?
N10 Co1 N13 93.3(3) . . ?
N13 Co1 N15 82.7(3) . . ?
N2 Co1 N12 88.9(3) 3_667 . ?
N2 Co1 N15 94.8(3) 3_667 . ?
N2 Co1 N10 90.7(3) 3_667 . ?
N2 Co1 N13 175.4(3) 3_667 . ?
N9 Co1 N12 95.7(3) . . ?
N9 Co1 N15 89.4(3) . . ?
N9 Co1 N10 177.2(3) . . ?
N9 Co1 N13 88.6(3) . . ?
N9 Co1 N2 87.5(3) . 3_667 ?
N3 Fe1 N6 87.6(3) . . ?
N8 Fe1 N3 86.5(3) . . ?
N8 Fe1 N6 88.2(3) . . ?
C2 Fe1 N3 86.7(3) . . ?
C2 Fe1 N8 172.2(3) . . ?
C2 Fe1 N6 87.7(3) . . ?
C2 Fe1 C1 96.1(3) . . ?
C12 Fe1 N3 172.9(3) . . ?
C12 Fe1 N8 88.3(3) . . ?
C12 Fe1 N6 87.4(3) . . ?
C12 Fe1 C2 98.1(3) . . ?
C12 Fe1 C1 90.9(3) . . ?
C1 Fe1 N3 93.9(3) . . ?
C1 Fe1 N8 88.2(3) . . ?
C1 Fe1 N6 176.0(3) . . ?
O2 Cl1 O1 109.6(5) . . ?
O2 Cl1 O3 109.4(5) . . ?
O2 Cl1 O4 109.5(5) . . ?
O1 Cl1 O3 107.5(5) . . ?
O1 Cl1 O4 108.4(5) . . ?
O4 Cl1 O3 112.3(5) . . ?
C38 O7 H7A 109.5 . . ?
H5A O5 H5B 109.4 . . ?
N4 N3 Fe1 118.6(6) . . ?
C3 N3 Fe1 135.2(7) . . ?
C3 N3 N4 106.1(8) . . ?
C20 N12 Co1 114.0(5) . . ?
C24 N12 Co1 126.5(6) . . ?
C24 N12 C20 119.5(7) . . ?
N3 N4 B1 120.0(8) . . ?
C5 N4 N3 109.0(8) . . ?
C5 N4 B1 130.5(10) . . ?
C36 N15 Co1 125.6(6) . . ?
C36 N15 C32 120.8(7) . . ?
C32 N15 Co1 113.5(6) . . ?
C13 N10 Co1 124.6(6) . . ?
C19 N10 Co1 115.5(5) . . ?
C19 N10 C13 119.4(7) . . ?
H11A N11 H11B 120.0 . . ?
C19 N11 H11A 120.0 . . ?
C19 N11 H11B 120.0 . . ?
N7 N8 Fe1 120.1(6) . . ?
C11 N8 Fe1 133.9(7) . . ?
C11 N8 N7 105.9(7) . . ?
C25 N13 Co1 124.1(5) . . ?
C31 N13 Co1 114.3(6) . . ?
C31 N13 C25 120.2(7) . . ?
C2 N2 Co1 151.8(7) . 3_667 ?
N5 N6 Fe1 119.7(7) . . ?
C8 N6 Fe1 134.1(7) . . ?
C8 N6 N5 106.2(8) . . ?
C12 N9 Co1 153.7(7) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N6 N5 C6 109.4(9) . . ?
N6 N5 B1 119.1(9) . . ?
C6 N5 B1 131.5(10) . . ?
N8 N7 B1 117.0(7) . . ?
C9 N7 N8 109.5(8) . . ?
C9 N7 B1 133.3(9) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(8) . . ?
C36 C35 H35 120.0 . . ?
C18 C13 N10 119.4(8) . . ?
C14 C13 N10 124.1(9) . . ?
C14 C13 C18 116.4(9) . . ?
F5 C18 C13 120.5(8) . . ?
F5 C18 C17 119.2(10) . . ?
C17 C18 C13 120.3(9) . . ?
N12 C20 C21 119.9(8) . . ?
N12 C20 C19 113.9(7) . . ?
C21 C20 C19 126.2(8) . . ?
C30 C25 N13 121.6(8) . . ?
C30 C25 C26 117.0(9) . . ?
C26 C25 N13 121.3(8) . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.6(9) . . ?
C22 C23 H23 120.2 . . ?
N3 C3 H3 124.4 . . ?
N3 C3 C4 111.3(10) . . ?
C4 C3 H3 124.4 . . ?
C34 C33 H33 120.9 . . ?
C34 C33 C32 118.2(9) . . ?
C32 C33 H33 120.9 . . ?
F6 C30 C25 119.3(9) . . ?
F6 C30 C29 119.0(9) . . ?
C25 C30 C29 121.7(9) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(9) . . ?
C33 C34 H34 119.9 . . ?
N2 C2 Fe1 173.4(7) . . ?
N15 C36 C35 120.3(8) . . ?
N15 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N15 C32 C33 120.4(8) . . ?
N15 C32 C31 113.8(8) . . ?
C33 C32 C31 125.7(8) . . ?
F10 C26 C25 120.4(9) . . ?
F10 C26 C27 119.2(9) . . ?
C27 C26 C25 120.5(9) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(9) . . ?
C22 C21 H21 120.3 . . ?
N8 C11 H11 125.0 . . ?
N8 C11 C10 110.1(10) . . ?
C10 C11 H11 125.0 . . ?
N12 C24 C23 122.3(8) . . ?
N12 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
F9 C27 C26 118.9(10) . . ?
C28 C27 F9 120.4(10) . . ?
C28 C27 C26 120.8(10) . . ?
C18 C17 F4 119.3(10) . . ?
C16 C17 F4 119.2(10) . . ?
C16 C17 C18 121.5(11) . . ?
C23 C22 C21 119.3(9) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N10 C19 N11 125.1(8) . . ?
N10 C19 C20 114.1(7) . . ?
N11 C19 C20 120.8(8) . . ?
N9 C12 Fe1 173.0(7) . . ?
C27 C28 F8 120.6(10) . . ?
C27 C28 C29 121.2(10) . . ?
C29 C28 F8 118.2(10) . . ?
N13 C31 N14 124.8(8) . . ?
N13 C31 C32 115.2(8) . . ?
N14 C31 C32 120.0(8) . . ?
F7 C29 C30 118.7(10) . . ?
F7 C29 C28 122.4(10) . . ?
C28 C29 C30 118.9(9) . . ?
N1 C1 Fe1 174.1(8) . . ?
N6 C8 H8 124.5 . . ?
N6 C8 C7 111.1(11) . . ?
C7 C8 H8 124.5 . . ?
N7 C9 H9 125.4 . . ?
N7 C9 C10 109.3(10) . . ?
C10 C9 H9 125.4 . . ?
N4 C5 H5 125.3 . . ?
N4 C5 C4 109.5(10) . . ?
C4 C5 H5 125.3 . . ?
N5 C6 H6 126.4 . . ?
C7 C6 N5 107.2(11) . . ?
C7 C6 H6 126.4 . . ?
F3 C16 C17 121.0(12) . . ?
F3 C16 C15 119.8(12) . . ?
C17 C16 C15 119.2(10) . . ?
C37 O6 H6A 109.5 . . ?
C3 C4 H4 128.0 . . ?
C5 C4 C3 104.1(10) . . ?
C5 C4 H4 128.0 . . ?
F2 C15 C16 119.8(11) . . ?
F2 C15 C14 121.0(11) . . ?
C14 C15 C16 119.2(10) . . ?
C11 C10 H10 127.4 . . ?
C9 C10 C11 105.2(10) . . ?
C9 C10 H10 127.4 . . ?
C8 C7 H7 126.9 . . ?
C6 C7 C8 106.2(12) . . ?
C6 C7 H7 126.9 . . ?
F1 C14 C13 118.0(9) . . ?
F1 C14 C15 118.6(10) . . ?
C15 C14 C13 123.4(10) . . ?
N4 B1 N7 106.0(9) . . ?
N4 B1 H1 111.2 . . ?
N5 B1 N4 107.6(8) . . ?
N5 B1 N7 109.5(9) . . ?
N5 B1 H1 111.2 . . ?
N7 B1 H1 111.2 . . ?
O7 C38 H38A 109.5 . . ?
O7 C38 H38B 109.5 . . ?
O7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C37 H37A 109.5 . . ?
O6 C37 H37B 109.5 . . ?
O6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 N12 C20 C21 -178.0(6) . . . . ?
Co1 N12 C20 C19 4.6(8) . . . . ?
Co1 N12 C24 C23 177.1(6) . . . . ?
Co1 N15 C36 C35 -178.5(5) . . . . ?
Co1 N15 C32 C33 179.9(6) . . . . ?
Co1 N15 C32 C31 0.6(8) . . . . ?
Co1 N10 C13 C18 -90.6(9) . . . . ?
Co1 N10 C13 C14 85.8(10) . . . . ?
Co1 N10 C19 N11 176.1(6) . . . . ?
Co1 N10 C19 C20 -5.7(9) . . . . ?
Co1 N13 C25 C30 80.3(9) . . . . ?
Co1 N13 C25 C26 -95.0(9) . . . . ?
Co1 N13 C31 N14 175.6(6) . . . . ?
Co1 N13 C31 C32 -7.2(9) . . . . ?
Fe1 N3 N4 C5 176.2(6) . . . . ?
Fe1 N3 N4 B1 2.8(11) . . . . ?
Fe1 N3 C3 C4 -176.2(7) . . . . ?
Fe1 N8 N7 C9 179.1(7) . . . . ?
Fe1 N8 N7 B1 3.4(11) . . . . ?
Fe1 N8 C11 C10 -179.1(7) . . . . ?
Fe1 N6 N5 C6 -177.9(6) . . . . ?
Fe1 N6 N5 B1 3.1(10) . . . . ?
Fe1 N6 C8 C7 177.7(6) . . . . ?
F6 C30 C29 F7 -1.2(13) . . . . ?
F6 C30 C29 C28 -179.7(8) . . . . ?
F5 C18 C17 F4 -1.0(13) . . . . ?
F5 C18 C17 C16 178.3(9) . . . . ?
F10 C26 C27 F9 -1.0(13) . . . . ?
F10 C26 C27 C28 179.9(8) . . . . ?
F4 C17 C16 F3 -2.1(15) . . . . ?
F4 C17 C16 C15 -179.3(9) . . . . ?
F9 C27 C28 F8 0.0(14) . . . . ?
F9 C27 C28 C29 -179.2(9) . . . . ?
F8 C28 C29 F7 1.2(14) . . . . ?
F8 C28 C29 C30 179.8(8) . . . . ?
F3 C16 C15 F2 3.7(16) . . . . ?
F3 C16 C15 C14 -178.0(9) . . . . ?
N3 N4 C5 C4 1.6(11) . . . . ?
N3 N4 B1 N5 55.8(11) . . . . ?
N3 N4 B1 N7 -61.3(11) . . . . ?
N3 C3 C4 C5 0.1(12) . . . . ?
F2 C15 C14 F1 -1.0(14) . . . . ?
F2 C15 C14 C13 178.6(9) . . . . ?
N12 Co1 N9 C12 -150.6(15) . . . . ?
N12 C20 C21 C22 1.2(12) . . . . ?
N12 C20 C19 N10 0.7(10) . . . . ?
N12 C20 C19 N11 179.0(7) . . . . ?
N4 N3 C3 C4 0.9(10) . . . . ?
N4 C5 C4 C3 -1.0(12) . . . . ?
N15 Co1 N9 C12 33.0(15) . . . . ?
N15 C32 C31 N13 4.4(10) . . . . ?
N15 C32 C31 N14 -178.2(7) . . . . ?
N10 C13 C18 F5 -2.2(13) . . . . ?
N10 C13 C18 C17 177.5(8) . . . . ?
N10 C13 C14 F1 2.8(13) . . . . ?
N10 C13 C14 C15 -176.8(9) . . . . ?
N8 N7 C9 C10 0.0(12) . . . . ?
N8 N7 B1 N4 56.5(12) . . . . ?
N8 N7 B1 N5 -59.3(11) . . . . ?
N8 C11 C10 C9 0.8(12) . . . . ?
N13 Co1 N9 C12 115.7(15) . . . . ?
N13 C25 C30 F6 5.1(12) . . . . ?
N13 C25 C30 C29 -176.1(8) . . . . ?
N13 C25 C26 F10 -4.0(12) . . . . ?
N13 C25 C26 C27 175.0(8) . . . . ?
N2 Co1 N9 C12 -61.9(15) 3_667 . . . ?
N6 N5 C6 C7 -0.7(11) . . . . ?
N6 N5 B1 N4 -58.9(11) . . . . ?
N6 N5 B1 N7 55.9(11) . . . . ?
N6 C8 C7 C6 0.6(11) . . . . ?
N5 N6 C8 C7 -1.1(10) . . . . ?
N5 C6 C7 C8 0.1(12) . . . . ?
N7 N8 C11 C10 -0.8(10) . . . . ?
N7 C9 C10 C11 -0.5(13) . . . . ?
C13 N10 C19 N11 3.8(12) . . . . ?
C13 N10 C19 C20 -178.0(7) . . . . ?
C13 C18 C17 F4 179.3(8) . . . . ?
C13 C18 C17 C16 -1.4(15) . . . . ?
C18 C13 C14 F1 179.3(8) . . . . ?
C18 C13 C14 C15 -0.3(14) . . . . ?
C18 C17 C16 F3 178.5(8) . . . . ?
C18 C17 C16 C15 1.3(16) . . . . ?
C20 N12 C24 C23 -0.7(12) . . . . ?
C20 C21 C22 C23 -1.9(13) . . . . ?
C25 N13 C31 N14 8.9(12) . . . . ?
C25 N13 C31 C32 -173.9(7) . . . . ?
C25 C30 C29 F7 -180.0(8) . . . . ?
C25 C30 C29 C28 1.4(14) . . . . ?
C25 C26 C27 F9 180.0(7) . . . . ?
C25 C26 C27 C28 0.9(14) . . . . ?
C3 N3 N4 C5 -1.6(9) . . . . ?
C3 N3 N4 B1 -174.9(9) . . . . ?
C33 C32 C31 N13 -174.8(7) . . . . ?
C33 C32 C31 N14 2.6(13) . . . . ?
C30 C25 C26 F10 -179.4(7) . . . . ?
C30 C25 C26 C27 -0.5(12) . . . . ?
C34 C35 C36 N15 -1.8(12) . . . . ?
C34 C33 C32 N15 -1.0(12) . . . . ?
C34 C33 C32 C31 178.1(8) . . . . ?
C36 N15 C32 C33 -0.3(11) . . . . ?
C36 N15 C32 C31 -179.5(7) . . . . ?
C36 C35 C34 C33 0.5(13) . . . . ?
C32 N15 C36 C35 1.7(11) . . . . ?
C32 C33 C34 C35 0.9(13) . . . . ?
C26 C25 C30 F6 -179.5(7) . . . . ?
C26 C25 C30 C29 -0.7(12) . . . . ?
C26 C27 C28 F8 179.1(8) . . . . ?
C26 C27 C28 C29 -0.1(15) . . . . ?
C21 C20 C19 N10 -176.5(8) . . . . ?
C21 C20 C19 N11 1.8(13) . . . . ?
C11 N8 N7 C9 0.5(10) . . . . ?
C11 N8 N7 B1 -175.2(9) . . . . ?
C24 N12 C20 C21 0.1(11) . . . . ?
C24 N12 C20 C19 -177.3(7) . . . . ?
C24 C23 C22 C21 1.3(13) . . . . ?
C27 C28 C29 F7 -179.5(9) . . . . ?
C27 C28 C29 C30 -1.0(15) . . . . ?
C17 C16 C15 F2 -179.1(9) . . . . ?
C17 C16 C15 C14 -0.8(16) . . . . ?
C22 C23 C24 N12 0.0(13) . . . . ?
C19 N10 C13 C18 80.9(10) . . . . ?
C19 N10 C13 C14 -102.7(10) . . . . ?
C19 C20 C21 C22 178.3(8) . . . . ?
C31 N13 C25 C30 -114.4(9) . . . . ?
C31 N13 C25 C26 70.4(10) . . . . ?
C8 N6 N5 C6 1.1(9) . . . . ?
C8 N6 N5 B1 -177.9(7) . . . . ?
C9 N7 B1 N4 -117.9(11) . . . . ?
C9 N7 B1 N5 126.3(12) . . . . ?
C5 N4 B1 N5 -115.9(11) . . . . ?
C5 N4 B1 N7 127.0(10) . . . . ?
C6 N5 B1 N4 122.3(10) . . . . ?
C6 N5 B1 N7 -122.9(10) . . . . ?
C16 C15 C14 F1 -179.3(9) . . . . ?
C16 C15 C14 C13 0.3(16) . . . . ?
C14 C13 C18 F5 -178.9(8) . . . . ?
C14 C13 C18 C17 0.8(13) . . . . ?
B1 N4 C5 C4 174.1(10) . . . . ?
B1 N5 C6 C7 178.1(9) . . . . ?
B1 N7 C9 C10 174.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2H2O_168K_1H
_database_code_depnum_ccdc_archive 'CCDC 2321118'
loop_
_audit_author_name
_audit_author_address
'Jyoti yadav'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 B Co F10 Fe N15, Cl O4, H2 O'
_chemical_formula_sum            'C36 H24 B Cl Co F10 Fe N15 O5'
_chemical_formula_weight         1097.74
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.555(3)
_cell_length_b                   22.133(4)
_cell_length_c                   14.590(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.506(6)
_cell_angle_gamma                90
_cell_volume                     4482.4(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6661
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.9246.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66249
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.066
_diffrn_reflns_theta_max         25.066
_diffrn_reflns_theta_min         2.352
_diffrn_ambient_temperature      168.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                5676
_reflns_number_total             7934
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         7934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.069
_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)+(0.0631P)²+8.2844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O5A(0.75) H5AA(0.75) H5AB(0.75) F2B(0.5) F5B(0.5) F3A(0.5)
 F5A(0.5) F4B(0.5) C22A(0.5) C24A(0.5) F4A(0.5) C23B(0.5) O5B(0.25) H5BA(0.25)
 H5BB(0.25) C23A(0.5) F2A(0.5) F3B(0.5) C22B(0.5) C24B(0.5)
3.a Free rotating group:
 O5A(H5AA,H5AB), O5B(H5BA,H5BB)
3.b Ternary CH refined with riding coordinates:
 B1(H1)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C15(H15), C16(H16), C13(H13), C10(H10), C36(H36), C14(H14),
 C7(H7), C9(H9), C8(H8), C4(H4), C35(H35), C6(H6), C5(H5), C33(H33), C34(H34)
3.d X=CH2 refined with riding coordinates:
 N11(H11A,H11B), N14(H14A,H14B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.28508(4) 0.52286(3) 0.28204(4) 0.03466(18) Uani 1 1 d . . . . .
Fe1 Fe 0.49239(5) 0.63367(3) 0.55881(4) 0.03684(19) Uani 1 1 d . . . . .
Cl1 Cl -0.01354(13) 0.72842(8) 0.40711(13) 0.0781(5) Uani 1 1 d . . . . .
N12 N 0.1821(3) 0.58856(18) 0.2640(3) 0.0425(9) Uani 1 1 d . . . . .
O5A O 0.1668(3) 0.81089(19) 0.1689(3) 0.0375(9) Uani 0.75 1 d . . P A 1
H5AA H 0.221439 0.829112 0.175856 0.056 Uiso 0.75 1 d G . P A 1
H5AB H 0.141503 0.807295 0.106957 0.056 Uiso 0.75 1 d G . P A 1
F6 F 0.1392(3) 0.57541(17) 0.0263(3) 0.0905(12) Uani 1 1 d . . . . .
N15 N 0.2039(3) 0.45538(18) 0.3146(3) 0.0468(10) Uani 1 1 d . . . . .
N2 N 0.5987(3) 0.53266(17) 0.6896(3) 0.0410(9) Uani 1 1 d . . . . .
F10 F 0.3676(3) 0.41905(19) 0.0980(3) 0.0869(12) Uani 1 1 d . . . . .
N3 N 0.5952(3) 0.68762(17) 0.6360(3) 0.0432(9) Uani 1 1 d . . . . .
N9 N 0.3456(3) 0.55444(17) 0.4169(3) 0.0395(9) Uani 1 1 d . . . . .
N8 N 0.5715(3) 0.62063(17) 0.4708(3) 0.0405(9) Uani 1 1 d . . . . .
N10 N 0.3448(3) 0.59209(17) 0.2274(3) 0.0385(9) Uani 1 1 d . . . . .
N4 N 0.6383(3) 0.72747(19) 0.5908(3) 0.0516(11) Uani 1 1 d . . . . .
N6 N 0.4361(3) 0.70490(17) 0.4800(3) 0.0433(9) Uani 1 1 d . . . . .
N13 N 0.2258(3) 0.48263(18) 0.1499(3) 0.0441(9) Uani 1 1 d . . . . .
N7 N 0.6162(3) 0.66783(18) 0.4427(3) 0.0494(10) Uani 1 1 d . . . . .
N11 N 0.1525(3) 0.69189(19) 0.2349(3) 0.0500(10) Uani 1 1 d . . . . .
H11A H 0.098227 0.690429 0.249655 0.060 Uiso 1 1 calc R . . . .
H11B H 0.172376 0.726345 0.217422 0.060 Uiso 1 1 calc R . . . .
N1 N 0.3547(3) 0.6498(2) 0.6801(3) 0.0529(11) Uani 1 1 d . . . . .
F9 F 0.4283(3) 0.4535(3) -0.0506(3) 0.1185(17) Uani 1 1 d . . . . .
C12 C 0.3985(3) 0.5828(2) 0.4757(3) 0.0355(10) Uani 1 1 d . . . . .
C17 C 0.2960(3) 0.6452(2) 0.2146(3) 0.0377(10) Uani 1 1 d . . . . .
C18 C 0.2044(3) 0.6422(2) 0.2390(3) 0.0402(11) Uani 1 1 d . . . . .
N5 N 0.4941(3) 0.74383(18) 0.4517(3) 0.0539(11) Uani 1 1 d . . . . .
C3 C 0.6454(4) 0.6892(2) 0.7297(4) 0.0477(12) Uani 1 1 d . . . . .
H3 H 0.631006 0.666041 0.778459 0.057 Uiso 1 1 calc R . . . .
C2 C 0.5533(3) 0.5690(2) 0.6381(3) 0.0374(10) Uani 1 1 d . . . . .
C11 C 0.5908(3) 0.5714(2) 0.4265(3) 0.0424(11) Uani 1 1 d . . . . .
H11 H 0.568054 0.531808 0.432625 0.051 Uiso 1 1 calc R . . . .
C1 C 0.4089(3) 0.6442(2) 0.6373(3) 0.0406(11) Uani 1 1 d . . . . .
F1 F 0.1768(3) 0.5923(3) 0.4541(3) 0.129(2) Uani 1 1 d . . . . .
O3 O -0.0181(3) 0.7303(2) 0.3084(3) 0.0858(14) Uani 1 1 d . . . . .
C15 C 0.4180(4) 0.6930(2) 0.1622(4) 0.0498(12) Uani 1 1 d . . . . .
H15 H 0.443419 0.727745 0.140257 0.060 Uiso 1 1 calc R . . . .
C16 C 0.3312(3) 0.6963(2) 0.1831(3) 0.0431(11) Uani 1 1 d . . . . .
H16 H 0.296623 0.733324 0.175796 0.052 Uiso 1 1 calc R . . . .
C13 C 0.4277(3) 0.5894(2) 0.2062(3) 0.0455(12) Uani 1 1 d . . . . .
H13 H 0.461412 0.552104 0.213683 0.055 Uiso 1 1 calc R . . . .
N14 N 0.1308(4) 0.4017(2) 0.0720(4) 0.0705(14) Uani 1 1 d . . . . .
H14A H 0.141893 0.409254 0.017092 0.085 Uiso 1 1 calc R . . . .
H14B H 0.093826 0.371076 0.076616 0.085 Uiso 1 1 calc R . . . .
F7 F 0.1980(5) 0.6070(2) -0.1245(3) 0.134(2) Uani 1 1 d . . . . .
C10 C 0.6491(4) 0.5868(3) 0.3704(4) 0.0530(13) Uani 1 1 d . . . . .
H10 H 0.674008 0.560620 0.332063 0.064 Uiso 1 1 calc R . . . .
C36 C 0.1979(4) 0.4425(3) 0.4024(4) 0.0572(15) Uani 1 1 d . . . . .
H36 H 0.234797 0.465421 0.455834 0.069 Uiso 1 1 calc R . . . .
F8 F 0.3450(5) 0.5470(3) -0.1618(3) 0.151(2) Uani 1 1 d . . . . .
C25 C 0.2526(4) 0.4965(2) 0.0671(4) 0.0494(12) Uani 1 1 d . . . . .
C32 C 0.1510(4) 0.4217(2) 0.2393(4) 0.0516(13) Uani 1 1 d . . . . .
C14 C 0.4665(4) 0.6396(2) 0.1734(3) 0.0485(12) Uani 1 1 d . . . . .
H14 H 0.525881 0.636546 0.159130 0.058 Uiso 1 1 calc R . . . .
C7 C 0.3467(5) 0.7790(3) 0.3943(4) 0.0657(17) Uani 1 1 d . . . . .
H7 H 0.292771 0.803426 0.362964 0.079 Uiso 1 1 calc R . . . .
C9 C 0.6632(4) 0.6479(3) 0.3820(4) 0.0565(14) Uani 1 1 d . . . . .
H9 H 0.700016 0.672117 0.352178 0.068 Uiso 1 1 calc R . . . .
C8 C 0.3464(4) 0.7254(2) 0.4453(3) 0.0530(13) Uani 1 1 d . . . . .
H8 H 0.290823 0.706589 0.453809 0.064 Uiso 1 1 calc R . . . .
C19 C 0.0964(4) 0.5806(3) 0.2896(5) 0.0632(16) Uani 1 1 d . . . . .
F2B F -0.0146(14) 0.5504(7) 0.4624(15) 0.169(9) Uani 0.5 1 d . . P B 2
C31 C 0.1699(4) 0.4362(2) 0.1478(4) 0.0500(13) Uani 1 1 d . . . . .
C4 C 0.7214(4) 0.7298(3) 0.7450(4) 0.0607(15) Uani 1 1 d . . . . .
H4 H 0.768071 0.739575 0.804342 0.073 Uiso 1 1 calc R . . . .
C35 C 0.1393(5) 0.3965(3) 0.4173(5) 0.074(2) Uani 1 1 d . . . . .
H35 H 0.138116 0.387551 0.480632 0.089 Uiso 1 1 calc R . . . .
C30 C 0.3258(4) 0.4669(3) 0.0452(4) 0.0628(15) Uani 1 1 d . . . . .
C6 C 0.4403(6) 0.7887(3) 0.3991(4) 0.0675(17) Uani 1 1 d . . . . .
H6 H 0.463816 0.821427 0.370451 0.081 Uiso 1 1 calc R . . . .
C5 C 0.7144(4) 0.7525(3) 0.6565(5) 0.0615(15) Uani 1 1 d . . . . .
H5 H 0.756724 0.781589 0.643106 0.074 Uiso 1 1 calc R . . . .
C26 C 0.2110(5) 0.5448(3) 0.0089(4) 0.0642(16) Uani 1 1 d . . . . .
O4 O -0.0912(4) 0.6921(3) 0.4146(6) 0.152(3) Uani 1 1 d . . . . .
O1 O 0.0747(4) 0.7025(3) 0.4611(4) 0.135(2) Uani 1 1 d . . . . .
C33 C 0.0886(5) 0.3769(3) 0.2491(5) 0.0771(19) Uani 1 1 d . . . . .
H33 H 0.050184 0.355211 0.194879 0.093 Uiso 1 1 calc R . . . .
C20 C 0.0975(5) 0.5788(3) 0.3867(6) 0.076(2) Uani 1 1 d . . . . .
O2 O -0.0254(6) 0.7857(3) 0.4422(5) 0.155(3) Uani 1 1 d . . . . .
C29 C 0.3579(5) 0.4838(4) -0.0314(5) 0.079(2) Uani 1 1 d . . . . .
F5B F 0.0131(5) 0.5436(5) 0.1475(6) 0.086(2) Uani 0.5 1 d . . P B 2
B1 B 0.6025(5) 0.7318(3) 0.4809(5) 0.0565(16) Uani 1 1 d . . . . .
H1 H 0.637671 0.763558 0.456028 0.068 Uiso 1 1 calc R . . . .
C34 C 0.0840(6) 0.3645(3) 0.3422(6) 0.089(2) Uani 1 1 d . . . . .
H34 H 0.042313 0.333799 0.352095 0.106 Uiso 1 1 calc R . . . .
C28 C 0.3151(6) 0.5322(4) -0.0864(5) 0.088(3) Uani 1 1 d . . . . .
F3A F -0.1756(11) 0.5558(7) 0.3130(16) 0.193(8) Uani 0.5 1 d . . P B 1
F5A F 0.0066(5) 0.6015(6) 0.1105(7) 0.102(3) Uani 0.5 1 d . . P B 1
C27 C 0.2415(6) 0.5620(3) -0.0678(4) 0.082(2) Uani 1 1 d . . . . .
C21 C 0.0151(8) 0.5673(4) 0.4098(11) 0.118(4) Uani 1 1 d . . . . .
F4B F -0.1430(6) 0.5246(7) 0.2060(9) 0.155(6) Uani 0.5 1 d . . P B 2
C22A C -0.0891(16) 0.5650(12) 0.303(3) 0.109(11) Uani 0.5 1 d . . P B 1
C24A C 0.0055(10) 0.5882(8) 0.1991(14) 0.072(4) Uani 0.5 1 d . . P B 1
F4A F -0.1653(6) 0.5879(7) 0.1308(10) 0.150(5) Uani 0.5 1 d . . P B 1
C23B C -0.0602(14) 0.5401(9) 0.2749(17) 0.082(5) Uani 0.5 1 d . . P B 2
O5B O -0.1016(10) 0.6724(6) 0.1143(10) 0.047(3) Uani 0.25 1 d . . P C 2
H5BA H -0.085776 0.705938 0.091782 0.071 Uiso 0.25 1 d G . P C 2
H5BB H -0.080433 0.676618 0.176385 0.071 Uiso 0.25 1 d G . P C 2
C23A C -0.0818(13) 0.5770(11) 0.216(2) 0.117(8) Uani 0.5 1 d . . P B 1
F2A F 0.0338(7) 0.5759(6) 0.5185(6) 0.078(3) Uani 0.5 1 d . . P B 1
F3B F -0.1308(7) 0.5353(5) 0.3952(8) 0.097(3) Uani 0.5 1 d . . P B 2
C22B C -0.0515(13) 0.5505(9) 0.3602(12) 0.058(5) Uani 0.5 1 d . . P B 2
C24B C 0.0169(9) 0.5545(7) 0.2407(9) 0.059(3) Uani 0.5 1 d . . 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 N12 2.048(4) . ?
Co1 N15 2.047(4) . ?
Co1 N2 2.031(4) 3_666 ?
Co1 N9 2.024(4) . ?
Co1 N10 2.039(4) . ?
Co1 N13 2.062(4) . ?
Fe1 N3 1.979(4) . ?
Fe1 N8 1.987(4) . ?
Fe1 N6 1.978(4) . ?
Fe1 C12 1.900(5) . ?
Fe1 C2 1.885(5) . ?
Fe1 C1 1.918(5) . ?
Cl1 O3 1.423(5) . ?
Cl1 O4 1.417(6) . ?
Cl1 O1 1.411(5) . ?
Cl1 O2 1.397(6) . ?
N12 C18 1.312(6) . ?
N12 C19 1.416(6) . ?
O5A H5AA 0.8695 . ?
O5A H5AB 0.8705 . ?
F6 C26 1.333(8) . ?
N15 C36 1.341(6) . ?
N15 C32 1.358(7) . ?
N2 C2 1.162(6) . ?
F10 C30 1.343(7) . ?
N3 N4 1.363(6) . ?
N3 C3 1.343(6) . ?
N9 C12 1.151(6) . ?
N8 N7 1.358(5) . ?
N8 C11 1.339(6) . ?
N10 C17 1.356(6) . ?
N10 C13 1.334(6) . ?
N4 C5 1.348(7) . ?
N4 B1 1.532(8) . ?
N6 N5 1.355(6) . ?
N6 C8 1.330(6) . ?
N13 C25 1.411(6) . ?
N13 C31 1.305(6) . ?
N7 C9 1.346(6) . ?
N7 B1 1.557(7) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C18 1.325(6) . ?
N1 C1 1.151(6) . ?
F9 C29 1.324(8) . ?
C17 C18 1.482(6) . ?
C17 C16 1.377(6) . ?
N5 C6 1.352(7) . ?
N5 B1 1.528(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(7) . ?
F1 C20 1.306(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(7) . ?
C15 C14 1.361(7) . ?
C16 H16 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.394(7) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.324(7) . ?
F7 C27 1.328(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.370(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(8) . ?
F8 C28 1.340(7) . ?
C25 C30 1.367(8) . ?
C25 C26 1.387(8) . ?
C32 C31 1.476(7) . ?
C32 C33 1.382(8) . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.401(8) . ?
C7 C6 1.360(9) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C19 C20 1.412(9) . ?
C19 C24A 1.572(19) . ?
C19 C24B 1.299(13) . ?
F2B C21 1.055(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.350(10) . ?
C30 C29 1.386(8) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C26 C27 1.375(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(10) . ?
C20 C21 1.364(10) . ?
C29 C28 1.371(11) . ?
F5B C24B 1.366(15) . ?
B1 H1 1.0000 . ?
C34 H34 0.9500 . ?
C28 C27 1.352(11) . ?
F3A C22A 1.32(2) . ?
F5A C24A 1.33(2) . ?
C21 C22A 1.81(3) . ?
C21 F2A 1.539(18) . ?
C21 C22B 1.085(16) . ?
F4B C23B 1.361(19) . ?
C22A C23A 1.34(4) . ?
C24A C23A 1.39(2) . ?
F4A C23A 1.47(3) . ?
C23B C22B 1.23(3) . ?
C23B C24B 1.40(3) . ?
O5B H5BA 0.8700 . ?
O5B H5BB 0.8701 . ?
F3B C22B 1.44(2) . ?

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
N12 Co1 N13 95.86(15) . . ?
N15 Co1 N12 95.53(16) . . ?
N15 Co1 N13 78.06(16) . . ?
N2 Co1 N12 171.42(16) 3_666 . ?
N2 Co1 N15 90.87(16) 3_666 . ?
N2 Co1 N10 96.16(15) 3_666 . ?
N2 Co1 N13 91.04(15) 3_666 . ?
N9 Co1 N12 88.13(15) . . ?
N9 Co1 N15 98.01(16) . . ?
N9 Co1 N2 85.31(15) . 3_666 ?
N9 Co1 N10 90.49(15) . . ?
N9 Co1 N13 174.62(15) . . ?
N10 Co1 N12 78.34(15) . . ?
N10 Co1 N15 169.39(16) . . ?
N10 Co1 N13 93.84(15) . . ?
N3 Fe1 N8 88.26(16) . . ?
N6 Fe1 N3 87.70(16) . . ?
N6 Fe1 N8 87.66(16) . . ?
C12 Fe1 N3 174.94(17) . . ?
C12 Fe1 N8 86.94(17) . . ?
C12 Fe1 N6 90.50(17) . . ?
C12 Fe1 C1 89.42(19) . . ?
C2 Fe1 N3 88.46(18) . . ?
C2 Fe1 N8 91.68(17) . . ?
C2 Fe1 N6 176.12(19) . . ?
C2 Fe1 C12 93.28(19) . . ?
C2 Fe1 C1 89.50(19) . . ?
C1 Fe1 N3 95.34(18) . . ?
C1 Fe1 N8 176.23(18) . . ?
C1 Fe1 N6 91.40(18) . . ?
O4 Cl1 O3 107.4(4) . . ?
O1 Cl1 O3 109.5(3) . . ?
O1 Cl1 O4 109.8(4) . . ?
O2 Cl1 O3 111.8(4) . . ?
O2 Cl1 O4 107.3(5) . . ?
O2 Cl1 O1 110.9(4) . . ?
C18 N12 Co1 116.5(3) . . ?
C18 N12 C19 119.8(4) . . ?
C19 N12 Co1 123.2(4) . . ?
H5AA O5A H5AB 104.5 . . ?
C36 N15 Co1 125.8(4) . . ?
C36 N15 C32 118.2(5) . . ?
C32 N15 Co1 116.0(3) . . ?
C2 N2 Co1 145.9(4) . 3_666 ?
N4 N3 Fe1 119.6(3) . . ?
C3 N3 Fe1 133.0(4) . . ?
C3 N3 N4 106.7(4) . . ?
C12 N9 Co1 155.6(4) . . ?
N7 N8 Fe1 120.5(3) . . ?
C11 N8 Fe1 132.6(3) . . ?
C11 N8 N7 106.9(4) . . ?
C17 N10 Co1 116.0(3) . . ?
C13 N10 Co1 125.4(3) . . ?
C13 N10 C17 118.6(4) . . ?
N3 N4 B1 119.1(4) . . ?
C5 N4 N3 108.8(4) . . ?
C5 N4 B1 131.8(5) . . ?
N5 N6 Fe1 119.8(3) . . ?
C8 N6 Fe1 132.8(4) . . ?
C8 N6 N5 107.4(4) . . ?
C25 N13 Co1 124.1(3) . . ?
C31 N13 Co1 116.4(3) . . ?
C31 N13 C25 118.8(4) . . ?
N8 N7 B1 117.8(4) . . ?
C9 N7 N8 109.4(4) . . ?
C9 N7 B1 132.8(4) . . ?
H11A N11 H11B 120.0 . . ?
C18 N11 H11A 120.0 . . ?
C18 N11 H11B 120.0 . . ?
N9 C12 Fe1 172.0(4) . . ?
N10 C17 C18 113.6(4) . . ?
N10 C17 C16 121.8(4) . . ?
C16 C17 C18 124.6(4) . . ?
N12 C18 N11 125.4(4) . . ?
N12 C18 C17 115.0(4) . . ?
N11 C18 C17 119.6(4) . . ?
N6 N5 B1 119.3(4) . . ?
C6 N5 N6 109.4(5) . . ?
C6 N5 B1 131.3(5) . . ?
N3 C3 H3 124.9 . . ?
N3 C3 C4 110.1(5) . . ?
C4 C3 H3 124.9 . . ?
N2 C2 Fe1 173.5(4) . . ?
N8 C11 H11 125.1 . . ?
N8 C11 C10 109.8(4) . . ?
C10 C11 H11 125.1 . . ?
N1 C1 Fe1 176.3(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(5) . . ?
C17 C16 C15 118.9(5) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N10 C13 H13 118.9 . . ?
N10 C13 C14 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
C11 C10 H10 127.3 . . ?
C9 C10 C11 105.4(5) . . ?
C9 C10 H10 127.3 . . ?
N15 C36 H36 119.1 . . ?
N15 C36 C35 121.8(6) . . ?
C35 C36 H36 119.1 . . ?
C30 C25 N13 122.1(5) . . ?
C30 C25 C26 117.0(5) . . ?
C26 C25 N13 120.6(5) . . ?
N15 C32 C31 113.5(4) . . ?
N15 C32 C33 122.7(5) . . ?
C33 C32 C31 123.8(6) . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C8 C7 H7 127.2 . . ?
C6 C7 H7 127.2 . . ?
C6 C7 C8 105.7(5) . . ?
N7 C9 C10 108.5(5) . . ?
N7 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
N6 C8 C7 109.3(6) . . ?
N6 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
N12 C19 C24A 110.6(7) . . ?
C20 C19 N12 121.5(6) . . ?
C20 C19 C24A 126.7(7) . . ?
C24B C19 N12 128.3(8) . . ?
C24B C19 C20 106.1(8) . . ?
N13 C31 N14 125.7(5) . . ?
N13 C31 C32 115.7(5) . . ?
N14 C31 C32 118.7(5) . . ?
C3 C4 H4 127.5 . . ?
C5 C4 C3 104.9(5) . . ?
C5 C4 H4 127.5 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(6) . . ?
C34 C35 H35 119.9 . . ?
F10 C30 C25 119.6(5) . . ?
F10 C30 C29 118.1(6) . . ?
C25 C30 C29 122.3(6) . . ?
N5 C6 C7 108.3(6) . . ?
N5 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
N4 C5 C4 109.5(5) . . ?
N4 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
F6 C26 C25 119.9(5) . . ?
F6 C26 C27 118.6(6) . . ?
C27 C26 C25 121.5(7) . . ?
C32 C33 H33 121.2 . . ?
C32 C33 C34 117.7(7) . . ?
C34 C33 H33 121.2 . . ?
F1 C20 C19 119.3(5) . . ?
F1 C20 C21 120.1(9) . . ?
C21 C20 C19 120.5(10) . . ?
F9 C29 C30 120.2(7) . . ?
F9 C29 C28 121.2(7) . . ?
C28 C29 C30 118.6(7) . . ?
N4 B1 N7 106.2(4) . . ?
N4 B1 H1 112.0 . . ?
N7 B1 H1 112.0 . . ?
N5 B1 N4 107.5(5) . . ?
N5 B1 N7 106.9(5) . . ?
N5 B1 H1 112.0 . . ?
C35 C34 C33 119.4(6) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
F8 C28 C29 117.9(9) . . ?
F8 C28 C27 121.2(9) . . ?
C27 C28 C29 120.8(6) . . ?
F7 C27 C26 120.2(8) . . ?
F7 C27 C28 119.9(7) . . ?
C28 C27 C26 119.8(7) . . ?
F2B C21 C20 146(2) . . ?
F2B C21 C22B 83.4(18) . . ?
C20 C21 C22A 111.4(12) . . ?
C20 C21 F2A 109.6(11) . . ?
F2A C21 C22A 136.7(10) . . ?
C22B C21 C20 125.1(18) . . ?
F3A C22A C21 119(3) . . ?
F3A C22A C23A 119(3) . . ?
C23A C22A C21 121.7(15) . . ?
F5A C24A C19 125.9(10) . . ?
F5A C24A C23A 119.2(18) . . ?
C23A C24A C19 114.8(18) . . ?
F4B C23B C24B 115(2) . . ?
C22B C23B F4B 126(2) . . ?
C22B C23B C24B 117.9(15) . . ?
H5BA O5B H5BB 104.5 . . ?
C22A C23A C24A 123(2) . . ?
C22A C23A F4A 123.6(18) . . ?
C24A C23A F4A 113(2) . . ?
C21 C22B C23B 122(2) . . ?
C21 C22B F3B 119.7(17) . . ?
C23B C22B F3B 117.7(16) . . ?
C19 C24B F5B 112.8(11) . . ?
C19 C24B C23B 125.8(13) . . ?
F5B C24B C23B 121.3(12) . . ?

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 N12 C18 N11 -171.7(4) . . . . ?
Co1 N12 C18 C17 8.0(5) . . . . ?
Co1 N12 C19 C20 71.9(6) . . . . ?
Co1 N12 C19 C24A -119.9(8) . . . . ?
Co1 N12 C19 C24B -82.3(12) . . . . ?
Co1 N15 C36 C35 178.7(4) . . . . ?
Co1 N15 C32 C31 6.0(6) . . . . ?
Co1 N15 C32 C33 -176.3(5) . . . . ?
Co1 N10 C17 C18 -2.6(5) . . . . ?
Co1 N10 C17 C16 176.4(3) . . . . ?
Co1 N10 C13 C14 -176.8(3) . . . . ?
Co1 N13 C25 C30 89.3(6) . . . . ?
Co1 N13 C25 C26 -85.0(6) . . . . ?
Co1 N13 C31 N14 -174.7(4) . . . . ?
Co1 N13 C31 C32 4.4(6) . . . . ?
Fe1 N3 N4 C5 -171.1(3) . . . . ?
Fe1 N3 N4 B1 3.1(6) . . . . ?
Fe1 N3 C3 C4 169.6(4) . . . . ?
Fe1 N8 N7 C9 -178.7(3) . . . . ?
Fe1 N8 N7 B1 -0.5(6) . . . . ?
Fe1 N8 C11 C10 178.7(3) . . . . ?
Fe1 N6 N5 C6 -179.9(3) . . . . ?
Fe1 N6 N5 B1 0.3(6) . . . . ?
Fe1 N6 C8 C7 179.3(3) . . . . ?
N12 C19 C20 F1 8.9(9) . . . . ?
N12 C19 C20 C21 -175.8(6) . . . . ?
N12 C19 C24A F5A -1.3(18) . . . . ?
N12 C19 C24A C23A 175.5(13) . . . . ?
N12 C19 C24B F5B -12.3(19) . . . . ?
N12 C19 C24B C23B 169.9(15) . . . . ?
F6 C26 C27 F7 -2.0(9) . . . . ?
F6 C26 C27 C28 179.2(6) . . . . ?
N15 C36 C35 C34 -2.0(9) . . . . ?
N15 C32 C31 N13 -6.9(7) . . . . ?
N15 C32 C31 N14 172.4(5) . . . . ?
N15 C32 C33 C34 -2.9(9) . . . . ?
F10 C30 C29 F9 -0.5(9) . . . . ?
F10 C30 C29 C28 179.3(6) . . . . ?
N3 N4 C5 C4 -0.5(6) . . . . ?
N3 N4 B1 N7 -59.7(6) . . . . ?
N3 N4 B1 N5 54.4(6) . . . . ?
N3 C3 C4 C5 0.2(6) . . . . ?
N8 N7 C9 C10 -0.1(6) . . . . ?
N8 N7 B1 N4 57.9(6) . . . . ?
N8 N7 B1 N5 -56.6(6) . . . . ?
N8 C11 C10 C9 -0.7(6) . . . . ?
N10 C17 C18 N12 -3.5(6) . . . . ?
N10 C17 C18 N11 176.2(4) . . . . ?
N10 C17 C16 C15 1.3(7) . . . . ?
N10 C13 C14 C15 -0.3(7) . . . . ?
N4 N3 C3 C4 -0.4(5) . . . . ?
N6 N5 C6 C7 0.7(6) . . . . ?
N6 N5 B1 N4 -56.6(6) . . . . ?
N6 N5 B1 N7 57.1(6) . . . . ?
N13 C25 C30 F10 6.8(8) . . . . ?
N13 C25 C30 C29 -174.3(5) . . . . ?
N13 C25 C26 F6 -5.7(8) . . . . ?
N13 C25 C26 C27 174.8(5) . . . . ?
N7 N8 C11 C10 0.6(5) . . . . ?
F9 C29 C28 F8 1.6(10) . . . . ?
F9 C29 C28 C27 178.3(6) . . . . ?
C17 N10 C13 C14 1.4(7) . . . . ?
C18 N12 C19 C20 -99.0(7) . . . . ?
C18 N12 C19 C24A 69.2(8) . . . . ?
C18 N12 C19 C24B 106.8(12) . . . . ?
C18 C17 C16 C15 -179.8(4) . . . . ?
N5 N6 C8 C7 -0.5(5) . . . . ?
C3 N3 N4 C5 0.6(5) . . . . ?
C3 N3 N4 B1 174.7(4) . . . . ?
C3 C4 C5 N4 0.2(6) . . . . ?
C11 N8 N7 C9 -0.3(5) . . . . ?
C11 N8 N7 B1 177.8(4) . . . . ?
C11 C10 C9 N7 0.4(6) . . . . ?
F1 C20 C21 F2B -30(3) . . . . ?
F1 C20 C21 C22A 168.3(11) . . . . ?
F1 C20 C21 F2A 2.5(10) . . . . ?
F1 C20 C21 C22B -172.2(16) . . . . ?
C16 C17 C18 N12 177.5(4) . . . . ?
C16 C17 C18 N11 -2.8(7) . . . . ?
C16 C15 C14 C13 -0.3(8) . . . . ?
C13 N10 C17 C18 179.1(4) . . . . ?
C13 N10 C17 C16 -1.9(6) . . . . ?
C36 N15 C32 C31 -174.7(4) . . . . ?
C36 N15 C32 C33 3.0(8) . . . . ?
C36 C35 C34 C33 2.0(10) . . . . ?
F8 C28 C27 F7 -0.4(10) . . . . ?
F8 C28 C27 C26 178.5(6) . . . . ?
C25 N13 C31 N14 -3.7(8) . . . . ?
C25 N13 C31 C32 175.4(4) . . . . ?
C25 C30 C29 F9 -179.4(5) . . . . ?
C25 C30 C29 C28 0.4(10) . . . . ?
C25 C26 C27 F7 177.5(5) . . . . ?
C25 C26 C27 C28 -1.4(10) . . . . ?
C32 N15 C36 C35 -0.4(7) . . . . ?
C32 C33 C34 C35 0.4(10) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C9 N7 B1 N4 -124.4(6) . . . . ?
C9 N7 B1 N5 121.0(6) . . . . ?
C8 N6 N5 C6 -0.1(5) . . . . ?
C8 N6 N5 B1 -179.8(4) . . . . ?
C8 C7 C6 N5 -1.0(6) . . . . ?
C19 N12 C18 N11 -0.2(7) . . . . ?
C19 N12 C18 C17 179.5(4) . . . . ?
C19 C20 C21 F2B 154(3) . . . . ?
C19 C20 C21 C22A -7.0(13) . . . . ?
C19 C20 C21 F2A -172.8(7) . . . . ?
C19 C20 C21 C22B 12.4(19) . . . . ?
C19 C24A C23A C22A 5(3) . . . . ?
C19 C24A C23A F4A 176.7(13) . . . . ?
F2B C21 C22B C23B -160(2) . . . . ?
F2B C21 C22B F3B 15.0(18) . . . . ?
C31 N13 C25 C30 -81.0(7) . . . . ?
C31 N13 C25 C26 104.8(6) . . . . ?
C31 C32 C33 C34 174.5(6) . . . . ?
C30 C25 C26 F6 179.8(5) . . . . ?
C30 C25 C26 C27 0.3(8) . . . . ?
C30 C29 C28 F8 -178.2(6) . . . . ?
C30 C29 C28 C27 -1.5(10) . . . . ?
C6 N5 B1 N4 123.8(6) . . . . ?
C6 N5 B1 N7 -122.6(6) . . . . ?
C6 C7 C8 N6 0.9(6) . . . . ?
C5 N4 B1 N7 112.8(6) . . . . ?
C5 N4 B1 N5 -133.1(6) . . . . ?
C26 C25 C30 F10 -178.7(5) . . . . ?
C26 C25 C30 C29 0.1(9) . . . . ?
C33 C32 C31 N13 175.5(5) . . . . ?
C33 C32 C31 N14 -5.3(8) . . . . ?
C20 C19 C24A F5A 166.2(12) . . . . ?
C20 C19 C24A C23A -17.0(19) . . . . ?
C20 C19 C24B F5B -169.5(11) . . . . ?
C20 C19 C24B C23B 13(2) . . . . ?
C20 C21 C22A F3A -178.4(18) . . . . ?
C20 C21 C22A C23A -3(3) . . . . ?
C20 C21 C22B C23B 0(3) . . . . ?
C20 C21 C22B F3B 174.7(11) . . . . ?
C29 C28 C27 F7 -176.9(6) . . . . ?
C29 C28 C27 C26 2.0(10) . . . . ?
B1 N4 C5 C4 -173.6(5) . . . . ?
B1 N7 C9 C10 -177.9(6) . . . . ?
B1 N5 C6 C7 -179.6(5) . . . . ?
F3A C22A C23A C24A 178.9(18) . . . . ?
F3A C22A C23A F4A 8(4) . . . . ?
F5A C24A C23A C22A -178(2) . . . . ?
F5A C24A C23A F4A -6(3) . . . . ?
C21 C22A C23A C24A 4(4) . . . . ?
C21 C22A C23A F4A -167.1(14) . . . . ?
F4B C23B C22B C21 -173(2) . . . . ?
F4B C23B C22B F3B 11(4) . . . . ?
F4B C23B C24B C19 166.9(16) . . . . ?
F4B C23B C24B F5B -11(3) . . . . ?
C24A C19 C20 F1 -157.4(10) . . . . ?
C24A C19 C20 C21 18.0(12) . . . . ?
F2A C21 C22A F3A -18(3) . . . . ?
F2A C21 C22A C23A 157(2) . . . . ?
C22B C23B C24B C19 -3(3) . . . . ?
C22B C23B C24B F5B 179.2(19) . . . . ?
C24B C19 C20 F1 168.0(9) . . . . ?
C24B C19 C20 C21 -16.6(11) . . . . ?
C24B C23B C22B C21 -5(4) . . . . ?
C24B C23B C22B F3B -179.7(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_4MeOH_2H2O_200K
_database_code_depnum_ccdc_archive 'CCDC 2321130'
loop_
_audit_author_name
_audit_author_address
'Jyoti yadav'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT315_1_4MeOH_2H2O_200K   
;
PROBLEM:  Singly Bonded Carbon Detected (H-atoms Missing).        C38 Check
RESPONSE: The crystal was weakly diffracting and the quality of data was poor.
Thus, the position of H atoms cannot be defined around methanol C atom.
;
_vrf_PLAT411_1_4MeOH_2H2O_200K   
;
PROBLEM:  Short Inter H...H Contact  H4       ..H9       .       1.97 Ang.
RESPONSE: The simulated position of H4 and H9 may have position disorder.
;
# end Validation Reply Form

_audit_creation_date             2023-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H22 B Co F10 Fe N15, Cl O4, H2 O, C H4 O, C H O'
_chemical_formula_sum            'C38 H29 B Cl Co F10 Fe N15 O7'
_chemical_formula_weight         1158.80
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.867(4)
_cell_length_b                   20.702(6)
_cell_length_c                   15.437(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.782(7)
_cell_angle_gamma                90
_cell_volume                     4614(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1015 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.9206.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            109592
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.326
_diffrn_reflns_theta_min         2.607
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_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                5597
_reflns_number_total             8253
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         8253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.005
_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)+(0.0395P)²+5.6821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Ternary CH refined with riding coordinates:
 B1(H1)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C35(H35), C34(H34), C13(H13), C33(H33), C16(H16),
 C36(H36), C3(H3), C11(H11), C8(H8), C9(H9), C10(H10), C5(H5), C6(H6), C4(H4),
 C7(H7)
2.d X=CH2 refined with riding coordinates:
 N14(H14A,H14B), N11(H11A,H11B)
2.e Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
2.f Idealised tetrahedral OH refined as rotating group:
 O6(H6A), O7(H7A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.69951(3) 0.49722(2) 0.19827(3) 0.02848(13) Uani 1 1 d . . . . .
Fe1 Fe 0.53319(3) 0.63961(2) -0.02433(3) 0.03246(14) Uani 1 1 d . . . . .
F5 F 0.94509(14) 0.46469(11) 0.31158(15) 0.0484(6) Uani 1 1 d . . . . .
F10 F 0.57644(15) 0.39623(12) 0.34364(16) 0.0540(6) Uani 1 1 d . . . . .
F1 F 0.84375(15) 0.62007(11) 0.08718(16) 0.0538(6) Uani 1 1 d . . . . .
F6 F 0.84330(17) 0.52313(13) 0.43682(15) 0.0635(7) Uani 1 1 d . . . . .
F2 F 0.99284(17) 0.59647(13) 0.02342(17) 0.0668(7) Uani 1 1 d . . . . .
F9 F 0.52700(18) 0.42347(14) 0.49607(18) 0.0748(8) Uani 1 1 d . . . . .
F3 F 1.11920(17) 0.50793(14) 0.10278(19) 0.0769(8) Uani 1 1 d . . . . .
F4 F 1.09385(16) 0.44249(14) 0.24703(19) 0.0757(8) Uani 1 1 d . . . . .
N10 N 0.64647(19) 0.56278(13) 0.25875(18) 0.0302(7) Uani 1 1 d . . . . .
N13 N 0.73588(19) 0.44448(13) 0.30493(18) 0.0302(7) Uani 1 1 d . . . . .
F8 F 0.6339(2) 0.50138(16) 0.61868(18) 0.0923(10) Uani 1 1 d . . . . .
N2 N 0.41202(19) 0.55145(14) -0.15939(19) 0.0308(7) Uani 1 1 d . . . . .
N12 N 0.80770(18) 0.55230(14) 0.23226(19) 0.0315(7) Uani 1 1 d . . . . .
N9 N 0.66326(19) 0.54510(13) 0.09104(19) 0.0310(7) Uani 1 1 d . . . . .
N15 N 0.76324(18) 0.43032(13) 0.15042(18) 0.0296(6) Uani 1 1 d . . . . .
N14 N 0.7988(2) 0.34443(15) 0.3564(2) 0.0424(8) Uani 1 1 d . . . . .
H14A H 0.789320 0.350577 0.409956 0.051 Uiso 1 1 calc R . . . .
H14B H 0.824616 0.308370 0.344193 0.051 Uiso 1 1 calc R . . . .
N3 N 0.4432(2) 0.70809(15) -0.0811(2) 0.0411(8) Uani 1 1 d . . . . .
N6 N 0.5911(2) 0.70698(15) 0.0639(2) 0.0437(8) Uani 1 1 d . . . . .
N8 N 0.4468(2) 0.61980(16) 0.0544(2) 0.0419(8) Uani 1 1 d . . . . .
F7 F 0.7902(2) 0.55310(16) 0.58647(18) 0.0932(10) Uani 1 1 d . . . . .
N1 N 0.6796(2) 0.67331(17) -0.1258(2) 0.0515(9) Uani 1 1 d . . . . .
N7 N 0.4062(2) 0.66823(19) 0.0905(2) 0.0548(10) Uani 1 1 d . . . . .
N11 N 0.8555(2) 0.65393(15) 0.2915(2) 0.0468(9) Uani 1 1 d . . . . .
H11A H 0.911094 0.649750 0.281550 0.056 Uiso 1 1 calc R . . . .
H11B H 0.840696 0.689414 0.316232 0.056 Uiso 1 1 calc R . . . .
N4 N 0.4063(2) 0.74771(16) -0.0284(2) 0.0528(9) Uani 1 1 d . . . . .
N5 N 0.5374(2) 0.74490(17) 0.1034(2) 0.0547(10) Uani 1 1 d . . . . .
C2 C 0.4647(2) 0.58223(17) -0.1082(2) 0.0301(8) Uani 1 1 d . . . . .
C32 C 0.7920(2) 0.38001(17) 0.2054(2) 0.0318(8) Uani 1 1 d . . . . .
C30 C 0.6314(3) 0.43376(18) 0.4043(3) 0.0396(9) Uani 1 1 d . . . . .
C31 C 0.7745(2) 0.38936(17) 0.2945(2) 0.0322(8) Uani 1 1 d . . . . .
C25 C 0.7122(3) 0.45790(17) 0.3871(2) 0.0345(8) Uani 1 1 d . . . . .
C14 C 0.5303(3) 0.61025(19) 0.3196(2) 0.0403(9) Uani 1 1 d . . . . .
H14 H 0.469729 0.608419 0.329636 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7024(2) 0.61340(17) 0.2888(2) 0.0343(8) Uani 1 1 d . . . . .
C15 C 0.5869(3) 0.6616(2) 0.3507(3) 0.0469(10) Uani 1 1 d . . . . .
H15 H 0.566416 0.695335 0.383069 0.056 Uiso 1 1 calc R . . . .
C1 C 0.6210(3) 0.65965(17) -0.0919(3) 0.0375(9) Uani 1 1 d . . . . .
C35 C 0.8216(2) 0.37770(19) 0.0386(2) 0.0383(9) Uani 1 1 d . . . . .
H35 H 0.831795 0.377967 -0.019830 0.046 Uiso 1 1 calc R . . . .
C34 C 0.8495(3) 0.32622(19) 0.0940(3) 0.0439(10) Uani 1 1 d . . . . .
H34 H 0.878145 0.289976 0.074083 0.053 Uiso 1 1 calc R . . . .
C13 C 0.5613(2) 0.56139(18) 0.2739(2) 0.0349(8) Uani 1 1 d . . . . .
H13 H 0.521641 0.525916 0.252612 0.042 Uiso 1 1 calc R . . . .
C33 C 0.8355(3) 0.32748(18) 0.1791(3) 0.0398(9) Uani 1 1 d . . . . .
H33 H 0.855550 0.292582 0.219033 0.048 Uiso 1 1 calc R . . . .
C16 C 0.6744(3) 0.66374(19) 0.3342(3) 0.0452(10) Uani 1 1 d . . . . .
H16 H 0.714355 0.699320 0.353991 0.054 Uiso 1 1 calc R . . . .
C36 C 0.7786(2) 0.42923(18) 0.0686(2) 0.0342(8) Uani 1 1 d . . . . .
H36 H 0.759310 0.464941 0.029973 0.041 Uiso 1 1 calc R . . . .
C12 C 0.6144(2) 0.57941(17) 0.0420(2) 0.0310(8) Uani 1 1 d . . . . .
C18 C 0.7948(2) 0.60733(18) 0.2694(2) 0.0351(8) Uani 1 1 d . . . . .
C20 C 0.9043(2) 0.57620(19) 0.1280(3) 0.0411(9) Uani 1 1 d . . . . .
C3 C 0.4040(3) 0.7248(2) -0.1643(3) 0.0493(11) Uani 1 1 d . . . . .
H3 H 0.416446 0.705276 -0.215917 0.059 Uiso 1 1 calc R . . . .
C19 C 0.8895(2) 0.54296(17) 0.2016(2) 0.0339(8) Uani 1 1 d . . . . .
C21 C 0.9815(3) 0.5640(2) 0.0956(3) 0.0473(10) Uani 1 1 d . . . . .
C22 C 1.0446(3) 0.5190(2) 0.1355(3) 0.0529(11) Uani 1 1 d . . . . .
C24 C 0.9551(2) 0.49773(19) 0.2404(3) 0.0395(9) Uani 1 1 d . . . . .
C11 C 0.4155(3) 0.5649(2) 0.0810(2) 0.0474(10) Uani 1 1 d . . . . .
H11 H 0.433253 0.522905 0.066495 0.057 Uiso 1 1 calc R . . . .
C29 C 0.6054(3) 0.4484(2) 0.4810(3) 0.0524(11) Uani 1 1 d . . . . .
C8 C 0.6778(3) 0.72706(19) 0.0951(3) 0.0515(11) Uani 1 1 d . . . . .
H8 H 0.730377 0.708997 0.079216 0.062 Uiso 1 1 calc R . . . .
C23 C 1.0320(3) 0.4861(2) 0.2076(3) 0.0483(11) Uani 1 1 d . . . . .
C26 C 0.7648(3) 0.4983(2) 0.4507(3) 0.0465(10) Uani 1 1 d . . . . .
C9 C 0.3493(3) 0.6426(3) 0.1375(3) 0.0725(16) Uani 1 1 d . . . . .
H9 H 0.312450 0.666397 0.168796 0.087 Uiso 1 1 calc R . . . .
C10 C 0.3533(3) 0.5777(3) 0.1328(3) 0.0712(16) Uani 1 1 d . . . . .
H10 H 0.320401 0.547163 0.159374 0.085 Uiso 1 1 calc R . . . .
C5 C 0.3451(3) 0.7876(2) -0.0781(4) 0.0601(13) Uani 1 1 d . . . . .
H5 H 0.309712 0.819374 -0.056567 0.072 Uiso 1 1 calc R . . . .
C6 C 0.5905(3) 0.7876(2) 0.1578(3) 0.0694(15) Uani 1 1 d . . . . .
H6 H 0.569349 0.819096 0.193038 0.083 Uiso 1 1 calc R . . . .
C28 C 0.6590(4) 0.4880(2) 0.5431(3) 0.0606(13) Uani 1 1 d . . . . .
C4 C 0.3421(3) 0.7751(2) -0.1649(4) 0.0624(14) Uani 1 1 d . . . . .
H4 H 0.305189 0.796341 -0.215657 0.075 Uiso 1 1 calc R . . . .
C27 C 0.7382(4) 0.5136(2) 0.5272(3) 0.0598(12) Uani 1 1 d . . . . .
C7 C 0.6807(3) 0.7780(2) 0.1539(3) 0.0704(15) Uani 1 1 d . . . . .
H7 H 0.733746 0.801218 0.184863 0.084 Uiso 1 1 calc R . . . .
B1 B 0.4326(3) 0.7371(3) 0.0733(4) 0.0634(16) Uani 1 1 d . . . . .
H1 H 0.400235 0.768782 0.104204 0.076 Uiso 1 1 calc R . . . .
Cl1 Cl 1.11304(7) 0.62706(5) 0.36819(7) 0.0483(3) Uani 1 1 d . . . . .
O3 O 1.1547(2) 0.66123(16) 0.44758(19) 0.0654(9) Uani 1 1 d . . . . .
O1 O 1.0564(2) 0.67055(18) 0.3063(2) 0.0750(10) Uani 1 1 d . . . . .
O2 O 1.1832(2) 0.60283(19) 0.3282(3) 0.0861(11) Uani 1 1 d . . . . .
O4 O 1.0568(2) 0.57660(16) 0.3886(2) 0.0821(11) Uani 1 1 d . . . . .
O5 O 1.1189(2) 0.71797(16) 0.1463(2) 0.0626(8) Uani 1 1 d . . . . .
H5A H 1.109547 0.692997 0.188611 0.094 Uiso 1 1 d G . . . .
H5B H 1.063671 0.726719 0.114411 0.094 Uiso 1 1 d G . . . .
O6 O 0.9523(3) 0.7439(2) 0.5457(3) 0.1196(17) Uani 1 1 d . . . . .
H6A H 0.920440 0.757938 0.496972 0.179 Uiso 1 1 calc GR . . . .
C37 C 0.9305(6) 0.6788(4) 0.5554(6) 0.138(3) Uani 1 1 d . . . . .
H37A H 0.864428 0.671794 0.529380 0.206 Uiso 1 1 calc GR . . . .
H37B H 0.944994 0.667565 0.618831 0.206 Uiso 1 1 calc GR . . . .
H37C H 0.967026 0.651586 0.524572 0.206 Uiso 1 1 calc GR . . . .
O7 O 0.8456(2) 0.77635(15) 0.3781(2) 0.0650(9) Uani 1 1 d . . . . .
H7A H 0.793000 0.792598 0.374164 0.098 Uiso 1 1 calc GR . . . .
C38 C 0.8952(5) 0.8152(3) 0.3405(5) 0.118(2) Uani 1 1 d . . . . .


_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 N10 1.920(3) . ?
Co1 N13 1.942(3) . ?
Co1 N2 1.911(3) 3_665 ?
Co1 N12 1.939(3) . ?
Co1 N9 1.894(3) . ?
Co1 N15 1.922(3) . ?
Fe1 N3 2.002(3) . ?
Fe1 N6 1.996(3) . ?
Fe1 N8 2.010(3) . ?
Fe1 C2 1.869(4) . ?
Fe1 C1 1.901(4) . ?
Fe1 C12 1.863(4) . ?
F5 C24 1.333(4) . ?
F10 C30 1.336(4) . ?
F1 C20 1.328(4) . ?
F6 C26 1.338(5) . ?
F2 C21 1.346(5) . ?
F9 C29 1.344(5) . ?
F3 C22 1.343(4) . ?
F4 C23 1.328(4) . ?
N10 C17 1.349(4) . ?
N10 C13 1.342(4) . ?
N13 C31 1.304(4) . ?
N13 C25 1.422(4) . ?
F8 C28 1.337(5) . ?
N2 C2 1.162(4) . ?
N12 C18 1.310(4) . ?
N12 C19 1.420(4) . ?
N9 C12 1.159(4) . ?
N15 C32 1.347(4) . ?
N15 C36 1.336(4) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.321(4) . ?
N3 N4 1.360(4) . ?
N3 C3 1.323(5) . ?
N6 N5 1.363(4) . ?
N6 C8 1.331(5) . ?
N8 N7 1.357(4) . ?
N8 C11 1.330(5) . ?
F7 C27 1.329(5) . ?
N1 C1 1.153(5) . ?
N7 C9 1.347(6) . ?
N7 B1 1.519(7) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C18 1.309(4) . ?
N4 C5 1.330(5) . ?
N4 B1 1.540(7) . ?
N5 C6 1.339(5) . ?
N5 B1 1.524(6) . ?
C32 C31 1.473(5) . ?
C32 C33 1.374(5) . ?
C30 C25 1.383(5) . ?
C30 C29 1.364(6) . ?
C25 C26 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(5) . ?
C14 C13 1.374(5) . ?
C17 C16 1.375(5) . ?
C17 C18 1.480(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.367(5) . ?
C35 C36 1.379(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.379(5) . ?
C13 H13 0.9500 . ?
C33 H33 0.9500 . ?
C16 H16 0.9500 . ?
C36 H36 0.9500 . ?
C20 C19 1.390(5) . ?
C20 C21 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C19 C24 1.381(5) . ?
C21 C22 1.360(6) . ?
C22 C23 1.357(6) . ?
C24 C23 1.377(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(6) . ?
C29 C28 1.365(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(6) . ?
C26 C27 1.369(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.348(7) . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.355(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(7) . ?
C28 C27 1.366(7) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
B1 H1 1.0000 . ?
Cl1 O3 1.423(3) . ?
Cl1 O1 1.431(3) . ?
Cl1 O2 1.423(3) . ?
Cl1 O4 1.420(3) . ?
O5 H5A 0.8700 . ?
O5 H5B 0.8699 . ?
O6 H6A 0.8400 . ?
O6 C37 1.401(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O7 H7A 0.8400 . ?
O7 C38 1.316(7) . ?

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
N10 Co1 N13 92.80(12) . . ?
N10 Co1 N12 82.13(12) . . ?
N10 Co1 N15 173.38(12) . . ?
N2 Co1 N10 95.70(12) 3_665 . ?
N2 Co1 N13 90.88(12) 3_665 . ?
N2 Co1 N12 175.47(12) 3_665 . ?
N2 Co1 N15 88.26(12) 3_665 . ?
N12 Co1 N13 93.19(12) . . ?
N9 Co1 N10 89.47(12) . . ?
N9 Co1 N13 177.34(12) . . ?
N9 Co1 N2 87.51(12) . 3_665 ?
N9 Co1 N12 88.50(12) . . ?
N9 Co1 N15 96.02(12) . . ?
N15 Co1 N13 81.81(12) . . ?
N15 Co1 N12 94.28(12) . . ?
N3 Fe1 N8 87.30(13) . . ?
N6 Fe1 N3 86.47(13) . . ?
N6 Fe1 N8 87.91(14) . . ?
C2 Fe1 N3 87.13(13) . . ?
C2 Fe1 N6 172.65(14) . . ?
C2 Fe1 N8 88.17(14) . . ?
C2 Fe1 C1 95.22(15) . . ?
C1 Fe1 N3 94.59(14) . . ?
C1 Fe1 N6 88.91(15) . . ?
C1 Fe1 N8 176.19(14) . . ?
C12 Fe1 N3 172.88(14) . . ?
C12 Fe1 N6 88.56(14) . . ?
C12 Fe1 N8 87.43(14) . . ?
C12 Fe1 C2 97.47(14) . . ?
C12 Fe1 C1 90.40(15) . . ?
C17 N10 Co1 115.2(2) . . ?
C13 N10 Co1 125.7(2) . . ?
C13 N10 C17 119.1(3) . . ?
C31 N13 Co1 115.4(2) . . ?
C31 N13 C25 119.4(3) . . ?
C25 N13 Co1 124.6(2) . . ?
C2 N2 Co1 153.8(3) . 3_665 ?
C18 N12 Co1 115.5(2) . . ?
C18 N12 C19 119.4(3) . . ?
C19 N12 Co1 123.4(2) . . ?
C12 N9 Co1 153.6(3) . . ?
C32 N15 Co1 115.3(2) . . ?
C36 N15 Co1 125.9(2) . . ?
C36 N15 C32 118.8(3) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N4 N3 Fe1 119.2(2) . . ?
C3 N3 Fe1 134.7(3) . . ?
C3 N3 N4 106.0(3) . . ?
N5 N6 Fe1 120.3(2) . . ?
C8 N6 Fe1 133.5(3) . . ?
C8 N6 N5 106.2(3) . . ?
N7 N8 Fe1 120.6(3) . . ?
C11 N8 Fe1 133.0(3) . . ?
C11 N8 N7 106.4(3) . . ?
N8 N7 B1 117.5(4) . . ?
C9 N7 N8 109.2(4) . . ?
C9 N7 B1 133.3(4) . . ?
H11A N11 H11B 120.0 . . ?
C18 N11 H11A 120.0 . . ?
C18 N11 H11B 120.0 . . ?
N3 N4 B1 118.9(3) . . ?
C5 N4 N3 110.3(4) . . ?
C5 N4 B1 130.5(4) . . ?
N6 N5 B1 117.8(3) . . ?
C6 N5 N6 109.8(3) . . ?
C6 N5 B1 132.0(4) . . ?
N2 C2 Fe1 170.9(3) . . ?
N15 C32 C31 112.7(3) . . ?
N15 C32 C33 121.8(3) . . ?
C33 C32 C31 125.4(3) . . ?
F10 C30 C25 119.3(3) . . ?
F10 C30 C29 119.0(4) . . ?
C29 C30 C25 121.7(4) . . ?
N13 C31 N14 125.4(3) . . ?
N13 C31 C32 114.3(3) . . ?
N14 C31 C32 120.3(3) . . ?
C30 C25 N13 120.8(3) . . ?
C26 C25 N13 122.2(3) . . ?
C26 C25 C30 116.9(3) . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
N10 C17 C16 121.8(3) . . ?
N10 C17 C18 112.9(3) . . ?
C16 C17 C18 125.2(3) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.1(4) . . ?
C16 C15 H15 120.5 . . ?
N1 C1 Fe1 174.0(3) . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(3) . . ?
C36 C35 H35 120.4 . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.3(4) . . ?
C33 C34 H34 120.3 . . ?
N10 C13 C14 121.3(3) . . ?
N10 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N15 C36 C35 121.8(3) . . ?
N15 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
N9 C12 Fe1 172.8(3) . . ?
N12 C18 N11 126.2(3) . . ?
N12 C18 C17 113.7(3) . . ?
N11 C18 C17 120.0(3) . . ?
F1 C20 C19 120.3(3) . . ?
F1 C20 C21 118.8(4) . . ?
C21 C20 C19 120.9(4) . . ?
N3 C3 H3 125.0 . . ?
N3 C3 C4 109.9(4) . . ?
C4 C3 H3 125.0 . . ?
C20 C19 N12 121.4(3) . . ?
C24 C19 N12 121.3(3) . . ?
C24 C19 C20 117.2(3) . . ?
F2 C21 C20 119.2(4) . . ?
F2 C21 C22 120.5(4) . . ?
C22 C21 C20 120.3(4) . . ?
F3 C22 C21 119.3(4) . . ?
F3 C22 C23 120.7(4) . . ?
C23 C22 C21 120.0(4) . . ?
F5 C24 C19 120.0(3) . . ?
F5 C24 C23 118.6(3) . . ?
C23 C24 C19 121.4(4) . . ?
N8 C11 H11 124.9 . . ?
N8 C11 C10 110.2(5) . . ?
C10 C11 H11 124.9 . . ?
F9 C29 C30 120.1(4) . . ?
F9 C29 C28 119.6(4) . . ?
C30 C29 C28 120.2(4) . . ?
N6 C8 H8 124.7 . . ?
N6 C8 C7 110.6(4) . . ?
C7 C8 H8 124.7 . . ?
F4 C23 C22 120.1(4) . . ?
F4 C23 C24 119.7(4) . . ?
C22 C23 C24 120.2(4) . . ?
F6 C26 C25 119.1(3) . . ?
F6 C26 C27 119.4(4) . . ?
C27 C26 C25 121.5(4) . . ?
N7 C9 H9 125.6 . . ?
N7 C9 C10 108.8(5) . . ?
C10 C9 H9 125.6 . . ?
C11 C10 H10 127.3 . . ?
C9 C10 C11 105.4(5) . . ?
C9 C10 H10 127.3 . . ?
N4 C5 H5 126.0 . . ?
N4 C5 C4 108.0(4) . . ?
C4 C5 H5 126.0 . . ?
N5 C6 H6 125.8 . . ?
N5 C6 C7 108.3(4) . . ?
C7 C6 H6 125.8 . . ?
F8 C28 C29 120.0(5) . . ?
F8 C28 C27 120.6(5) . . ?
C29 C28 C27 119.5(4) . . ?
C3 C4 H4 127.1 . . ?
C5 C4 C3 105.7(4) . . ?
C5 C4 H4 127.1 . . ?
F7 C27 C26 119.8(5) . . ?
F7 C27 C28 120.0(4) . . ?
C28 C27 C26 120.2(4) . . ?
C8 C7 H7 127.4 . . ?
C6 C7 C8 105.1(4) . . ?
C6 C7 H7 127.4 . . ?
N7 B1 N4 107.4(4) . . ?
N7 B1 N5 109.6(4) . . ?
N7 B1 H1 111.0 . . ?
N4 B1 H1 111.0 . . ?
N5 B1 N4 106.8(4) . . ?
N5 B1 H1 111.0 . . ?
O3 Cl1 O1 109.1(2) . . ?
O3 Cl1 O2 109.6(2) . . ?
O2 Cl1 O1 107.9(2) . . ?
O4 Cl1 O3 109.5(2) . . ?
O4 Cl1 O1 109.1(2) . . ?
O4 Cl1 O2 111.6(2) . . ?
H5A O5 H5B 104.5 . . ?
C37 O6 H6A 109.5 . . ?
O6 C37 H37A 109.5 . . ?
O6 C37 H37B 109.5 . . ?
O6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 O7 H7A 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 N10 C17 C16 -179.3(3) . . . . ?
Co1 N10 C17 C18 -0.6(4) . . . . ?
Co1 N10 C13 C14 178.6(3) . . . . ?
Co1 N13 C31 N14 -175.4(3) . . . . ?
Co1 N13 C31 C32 5.9(4) . . . . ?
Co1 N13 C25 C30 89.7(4) . . . . ?
Co1 N13 C25 C26 -86.3(4) . . . . ?
Co1 N12 C18 N11 -174.6(3) . . . . ?
Co1 N12 C18 C17 7.4(4) . . . . ?
Co1 N12 C19 C20 95.3(4) . . . . ?
Co1 N12 C19 C24 -80.9(4) . . . . ?
Co1 N15 C32 C31 -4.4(4) . . . . ?
Co1 N15 C32 C33 177.5(3) . . . . ?
Co1 N15 C36 C35 -177.2(3) . . . . ?
Fe1 N3 N4 C5 -177.0(3) . . . . ?
Fe1 N3 N4 B1 -2.0(5) . . . . ?
Fe1 N3 C3 C4 176.9(3) . . . . ?
Fe1 N6 N5 C6 -178.2(3) . . . . ?
Fe1 N6 N5 B1 -4.1(5) . . . . ?
Fe1 N6 C8 C7 177.5(3) . . . . ?
Fe1 N8 N7 C9 177.7(3) . . . . ?
Fe1 N8 N7 B1 -3.3(4) . . . . ?
Fe1 N8 C11 C10 -177.4(3) . . . . ?
F5 C24 C23 F4 0.1(6) . . . . ?
F5 C24 C23 C22 -179.7(4) . . . . ?
F10 C30 C25 N13 1.5(5) . . . . ?
F10 C30 C25 C26 177.8(3) . . . . ?
F10 C30 C29 F9 2.2(6) . . . . ?
F10 C30 C29 C28 -178.3(4) . . . . ?
F1 C20 C19 N12 3.3(5) . . . . ?
F1 C20 C19 C24 179.6(3) . . . . ?
F1 C20 C21 F2 -0.4(6) . . . . ?
F1 C20 C21 C22 -179.6(4) . . . . ?
F6 C26 C27 F7 0.4(6) . . . . ?
F6 C26 C27 C28 -179.1(4) . . . . ?
F2 C21 C22 F3 0.8(6) . . . . ?
F2 C21 C22 C23 -179.3(4) . . . . ?
F9 C29 C28 F8 0.5(6) . . . . ?
F9 C29 C28 C27 -179.5(4) . . . . ?
F3 C22 C23 F4 0.4(6) . . . . ?
F3 C22 C23 C24 -179.8(4) . . . . ?
N10 Co1 N9 C12 -33.1(6) . . . . ?
N10 C17 C16 C15 1.1(6) . . . . ?
N10 C17 C18 N12 -4.4(5) . . . . ?
N10 C17 C18 N11 177.4(3) . . . . ?
N13 C25 C26 F6 -3.5(6) . . . . ?
N13 C25 C26 C27 176.3(4) . . . . ?
F8 C28 C27 F7 -1.2(7) . . . . ?
F8 C28 C27 C26 178.3(4) . . . . ?
N2 Co1 N9 C12 62.6(6) 3_665 . . . ?
N12 Co1 N9 C12 -115.3(6) . . . . ?
N12 C19 C24 F5 -4.2(5) . . . . ?
N12 C19 C24 C23 176.3(3) . . . . ?
N15 Co1 N9 C12 150.6(6) . . . . ?
N15 C32 C31 N13 -1.0(4) . . . . ?
N15 C32 C31 N14 -179.8(3) . . . . ?
N15 C32 C33 C34 -0.4(5) . . . . ?
N3 N4 C5 C4 -0.8(5) . . . . ?
N3 N4 B1 N7 -57.6(5) . . . . ?
N3 N4 B1 N5 59.8(5) . . . . ?
N3 C3 C4 C5 -0.5(5) . . . . ?
N6 N5 C6 C7 0.3(6) . . . . ?
N6 N5 B1 N7 60.2(5) . . . . ?
N6 N5 B1 N4 -55.9(5) . . . . ?
N6 C8 C7 C6 0.6(6) . . . . ?
N8 N7 C9 C10 0.5(5) . . . . ?
N8 N7 B1 N4 60.2(4) . . . . ?
N8 N7 B1 N5 -55.5(5) . . . . ?
N8 C11 C10 C9 -0.8(5) . . . . ?
N7 N8 C11 C10 1.1(4) . . . . ?
N7 C9 C10 C11 0.2(5) . . . . ?
N4 N3 C3 C4 0.0(4) . . . . ?
N4 C5 C4 C3 0.8(5) . . . . ?
N5 N6 C8 C7 -0.5(5) . . . . ?
N5 C6 C7 C8 -0.6(6) . . . . ?
C32 N15 C36 C35 1.0(5) . . . . ?
C30 C25 C26 F6 -179.7(3) . . . . ?
C30 C25 C26 C27 0.1(6) . . . . ?
C30 C29 C28 F8 -179.0(4) . . . . ?
C30 C29 C28 C27 1.0(7) . . . . ?
C31 N13 C25 C30 -81.1(4) . . . . ?
C31 N13 C25 C26 102.9(4) . . . . ?
C31 C32 C33 C34 -178.2(3) . . . . ?
C25 N13 C31 N14 -3.8(5) . . . . ?
C25 N13 C31 C32 177.5(3) . . . . ?
C25 C30 C29 F9 -179.2(3) . . . . ?
C25 C30 C29 C28 0.3(6) . . . . ?
C25 C26 C27 F7 -179.4(4) . . . . ?
C25 C26 C27 C28 1.2(7) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C17 N10 C13 C14 -0.3(5) . . . . ?
C15 C14 C13 N10 -0.1(6) . . . . ?
C35 C34 C33 C32 1.4(6) . . . . ?
C34 C35 C36 N15 0.0(5) . . . . ?
C13 N10 C17 C16 -0.3(5) . . . . ?
C13 N10 C17 C18 178.4(3) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C33 C32 C31 N13 177.0(3) . . . . ?
C33 C32 C31 N14 -1.8(5) . . . . ?
C16 C17 C18 N12 174.2(4) . . . . ?
C16 C17 C18 N11 -4.0(6) . . . . ?
C36 N15 C32 C31 177.2(3) . . . . ?
C36 N15 C32 C33 -0.8(5) . . . . ?
C36 C35 C34 C33 -1.2(6) . . . . ?
C18 N12 C19 C20 -69.5(5) . . . . ?
C18 N12 C19 C24 114.3(4) . . . . ?
C18 C17 C16 C15 -177.4(4) . . . . ?
C20 C19 C24 F5 179.4(3) . . . . ?
C20 C19 C24 C23 0.0(5) . . . . ?
C20 C21 C22 F3 180.0(4) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C3 N3 N4 C5 0.5(4) . . . . ?
C3 N3 N4 B1 175.5(4) . . . . ?
C19 N12 C18 N11 -8.6(6) . . . . ?
C19 N12 C18 C17 173.4(3) . . . . ?
C19 C20 C21 F2 179.1(3) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C19 C24 C23 F4 179.6(3) . . . . ?
C19 C24 C23 C22 -0.2(6) . . . . ?
C21 C20 C19 N12 -176.2(3) . . . . ?
C21 C20 C19 C24 0.2(5) . . . . ?
C21 C22 C23 F4 -179.5(4) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C11 N8 N7 C9 -1.0(4) . . . . ?
C11 N8 N7 B1 177.9(3) . . . . ?
C29 C30 C25 N13 -177.0(3) . . . . ?
C29 C30 C25 C26 -0.8(6) . . . . ?
C29 C28 C27 F7 178.8(4) . . . . ?
C29 C28 C27 C26 -1.7(7) . . . . ?
C8 N6 N5 C6 0.1(5) . . . . ?
C8 N6 N5 B1 174.3(4) . . . . ?
C9 N7 B1 N4 -121.2(5) . . . . ?
C9 N7 B1 N5 123.1(5) . . . . ?
C5 N4 B1 N7 116.2(5) . . . . ?
C5 N4 B1 N5 -126.4(4) . . . . ?
C6 N5 B1 N7 -127.3(5) . . . . ?
C6 N5 B1 N4 116.7(5) . . . . ?
B1 N7 C9 C10 -178.2(4) . . . . ?
B1 N4 C5 C4 -175.1(5) . . . . ?
B1 N5 C6 C7 -172.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2H2O_140K_1C
_database_code_depnum_ccdc_archive 'CCDC 2321129'
loop_
_audit_author_name
_audit_author_address
'Jyoti Yadav'
;IISER BHOPAL
India
;
_audit_update_record             
;
2023-12-23 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 B Co F10 Fe N15, Cl O4, H2 O'
_chemical_formula_sum            'C36 H24 B Cl Co F10 Fe N15 O5'
_chemical_formula_weight         1097.74
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5844(15)
_cell_length_b                   21.947(2)
_cell_length_c                   14.5400(15)
_cell_angle_alpha                90
_cell_angle_beta                 107.574(3)
_cell_angle_gamma                90
_cell_volume                     4436.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4806
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.9157.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56196
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.038
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_min         2.364
_diffrn_ambient_temperature      140.0
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5519
_reflns_number_total             7835
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         7835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.043
_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)+(0.0656P)²+7.3444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O5A(0.75) H5AA(0.75) H5AB(0.75) F10B(0.65) F9A(0.25) F6B(0.5)
 F8B(0.65) C30B(0.65) C29A(0.3) C28A(0.35) F6A(0.5) F7B(0.5) C26B(0.5)
 C27B(0.5) F7A(0.5) O5B(0.25) H5BA(0.25) H5BB(0.25) F8A(0.35) C27A(0.5)
 C26A(0.5) F9B(0.75) C28B(0.65) C29B(0.7) C30A(0.35) F10A(0.35)
3.a Free rotating group:
 O5A(H5AA,H5AB), O5B(H5BA,H5BB)
3.b Ternary CH refined with riding coordinates:
 B1(H1)
3.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C3(H3), C8(H8), C7(H7), C24(H24), C33(H33), C36(H36), C6(H6),
 C35(H35), C11(H11), C10(H10), C9(H9), C23(H23), C4(H4), C5(H5), C21(H21),
 C22(H22)
3.d X=CH2 refined with riding coordinates:
 N14(H14A,H14B), N11(H11A,H11B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.71396(4) 0.47613(3) 0.71806(4) 0.02938(17) Uani 1 1 d . . . . .
Fe1 Fe 0.50606(5) 0.36726(3) 0.44117(4) 0.03205(19) Uani 1 1 d . . . . .
Cl1 Cl 1.01154(12) 0.27052(7) 0.59324(12) 0.0643(4) Uani 1 1 d . . . . .
N13 N 0.8154(3) 0.41164(18) 0.7351(3) 0.0351(9) Uani 1 1 d . . . . .
F5 F 0.8617(3) 0.42170(16) 0.9728(3) 0.0743(11) Uani 1 1 d . . . . .
F1 F 0.6309(3) 0.57843(17) 0.9020(2) 0.0713(10) Uani 1 1 d . . . . .
O5A O 0.8316(3) 0.18845(19) 0.8311(3) 0.0294(9) Uani 0.75 1 d . . P A 1
H5AA H 0.778224 0.168437 0.822990 0.044 Uiso 0.75 1 d G . P A 1
H5AB H 0.856099 0.191604 0.893357 0.044 Uiso 0.75 1 d G . P A 1
N9 N 0.6539(3) 0.44504(18) 0.5860(3) 0.0338(9) Uani 1 1 d . . . . .
F2 F 0.5737(3) 0.5442(2) 1.0531(3) 0.0957(14) Uani 1 1 d . . . . .
N6 N 0.4268(3) 0.38043(17) 0.5297(3) 0.0327(9) Uani 1 1 d . . . . .
N10 N 0.7733(3) 0.51491(18) 0.8489(3) 0.0380(9) Uani 1 1 d . . . . .
N12 N 0.7927(3) 0.54279(18) 0.6839(3) 0.0400(10) Uani 1 1 d . . . . .
N15 N 0.6544(3) 0.40811(17) 0.7713(3) 0.0334(9) Uani 1 1 d . . . . .
N2 N 0.3989(3) 0.46834(17) 0.3090(3) 0.0348(9) Uani 1 1 d . . . . .
N5 N 0.3815(3) 0.33292(18) 0.5577(3) 0.0406(10) Uani 1 1 d . . . . .
N3 N 0.4026(3) 0.31285(18) 0.3634(3) 0.0368(9) Uani 1 1 d . . . . .
O2 O 1.0182(3) 0.2694(2) 0.6934(3) 0.0702(12) Uani 1 1 d . . . . .
N8 N 0.5613(3) 0.29498(18) 0.5205(3) 0.0388(10) Uani 1 1 d . . . . .
F3 F 0.6603(4) 0.4499(2) 1.1656(3) 0.1162(18) Uani 1 1 d . . . . .
N4 N 0.3592(3) 0.27323(19) 0.4088(3) 0.0432(10) Uani 1 1 d . . . . .
F4 F 0.8065(4) 0.39034(19) 1.1261(3) 0.1088(17) Uani 1 1 d . . . . .
N14 N 0.8458(3) 0.30748(19) 0.7644(3) 0.0434(10) Uani 1 1 d . . . . .
H14A H 0.900219 0.309017 0.750178 0.052 Uiso 1 1 calc R . . . .
H14B H 0.825879 0.272705 0.781805 0.052 Uiso 1 1 calc R . . . .
N1 N 0.6452(3) 0.3504(2) 0.3211(3) 0.0445(10) Uani 1 1 d . . . . .
C12 C 0.6004(3) 0.4172(2) 0.5257(3) 0.0313(10) Uani 1 1 d . . . . .
N7 N 0.5032(3) 0.25549(19) 0.5485(3) 0.0470(11) Uani 1 1 d . . . . .
F10B F 0.8154(7) 0.3991(4) 0.5398(7) 0.061(3) Uani 0.65 1 d . . P B 1
F9A F 1.0169(16) 0.4519(9) 0.5465(15) 0.075(5) Uani 0.25 1 d . . P B 2
C31 C 0.7940(3) 0.3573(2) 0.7598(3) 0.0343(11) Uani 1 1 d . . . . .
C2 C 0.4447(3) 0.4318(2) 0.3612(3) 0.0308(10) Uani 1 1 d . . . . .
C34 C 0.5805(3) 0.3070(2) 0.8378(3) 0.0423(12) Uani 1 1 d . . . . .
H34 H 0.554836 0.272253 0.860121 0.051 Uiso 1 1 calc R . . . .
C32 C 0.7023(3) 0.3545(2) 0.7849(3) 0.0332(11) Uani 1 1 d . . . . .
C13 C 0.7468(3) 0.5010(2) 0.9325(3) 0.0412(12) Uani 1 1 d . . . . .
N11 N 0.8690(4) 0.5965(2) 0.9273(4) 0.0589(13) Uani 1 1 d . . . . .
H11A H 0.859067 0.588437 0.982799 0.071 Uiso 1 1 calc R . . . .
H11B H 0.905588 0.627419 0.922405 0.071 Uiso 1 1 calc R . . . .
C1 C 0.5901(3) 0.3563(2) 0.3630(3) 0.0351(11) Uani 1 1 d . . . . .
C3 C 0.3529(4) 0.3113(2) 0.2693(4) 0.0408(12) Uani 1 1 d . . . . .
H3 H 0.367878 0.334551 0.220632 0.049 Uiso 1 1 calc R . . . .
C8 C 0.4087(3) 0.4299(2) 0.5749(3) 0.0359(11) Uani 1 1 d . . . . .
H8 H 0.431848 0.469728 0.569095 0.043 Uiso 1 1 calc R . . . .
C7 C 0.3507(4) 0.4143(2) 0.6319(4) 0.0428(12) Uani 1 1 d . . . . .
H7 H 0.326810 0.440748 0.671124 0.051 Uiso 1 1 calc R . . . .
C24 C 0.7978(4) 0.5547(3) 0.5950(4) 0.0491(14) Uani 1 1 d . . . . .
H24 H 0.760808 0.530800 0.542377 0.059 Uiso 1 1 calc R . . . .
C33 C 0.6669(3) 0.3032(2) 0.8170(3) 0.0377(11) Uani 1 1 d . . . . .
H33 H 0.701164 0.265783 0.824668 0.045 Uiso 1 1 calc R . . . .
C36 C 0.5710(3) 0.4115(2) 0.7922(3) 0.0414(12) Uani 1 1 d . . . . .
H36 H 0.537419 0.449218 0.783698 0.050 Uiso 1 1 calc R . . . .
C6 C 0.3353(4) 0.3531(3) 0.6194(4) 0.0466(13) Uani 1 1 d . . . . .
H6 H 0.298336 0.328833 0.649182 0.056 Uiso 1 1 calc R . . . .
C35 C 0.5324(3) 0.3615(2) 0.8258(4) 0.0423(12) Uani 1 1 d . . . . .
H35 H 0.473344 0.364999 0.840380 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6510(4) 0.2733(2) 0.5560(3) 0.0464(13) Uani 1 1 d . . . . .
H11 H 0.706930 0.291462 0.547135 0.056 Uiso 1 1 calc R . . . .
C10 C 0.6497(5) 0.2204(2) 0.6074(4) 0.0555(16) Uani 1 1 d . . . . .
H10 H 0.703403 0.196072 0.640277 0.067 Uiso 1 1 calc R . . . .
C9 C 0.5559(5) 0.2103(2) 0.6015(4) 0.0543(15) Uani 1 1 d . . . . .
H9 H 0.532035 0.177256 0.629785 0.065 Uiso 1 1 calc R . . . .
C19 C 0.8289(4) 0.5620(2) 0.8512(4) 0.0422(12) Uani 1 1 d . . . . .
C20 C 0.8463(4) 0.5769(2) 0.7584(4) 0.0445(13) Uani 1 1 d . . . . .
C23 C 0.8551(5) 0.6005(3) 0.5780(5) 0.0647(19) Uani 1 1 d . . . . .
H23 H 0.855413 0.608928 0.513980 0.078 Uiso 1 1 calc R . . . .
C14 C 0.6738(4) 0.5303(3) 0.9547(4) 0.0512(14) Uani 1 1 d . . . . .
C25 C 0.9005(4) 0.4197(3) 0.7099(5) 0.0518(15) Uani 1 1 d . . . . .
O3 O 0.9202(4) 0.2948(3) 0.5399(4) 0.0990(17) Uani 1 1 d . . . . .
O4 O 1.0874(4) 0.3074(3) 0.5824(5) 0.116(2) Uani 1 1 d . . . . .
C18 C 0.7900(4) 0.4519(3) 0.9908(4) 0.0547(15) Uani 1 1 d . . . . .
O1 O 1.0220(5) 0.2111(3) 0.5585(4) 0.117(2) Uani 1 1 d . . . . .
F6B F 0.9857(5) 0.4558(4) 0.8550(5) 0.063(2) Uani 0.5 1 d . . P B 1
C15 C 0.6442(4) 0.5127(3) 1.0330(4) 0.0623(17) Uani 1 1 d . . . . .
C4 C 0.2766(4) 0.2707(2) 0.2532(4) 0.0512(14) Uani 1 1 d . . . . .
H4 H 0.230616 0.260812 0.193293 0.061 Uiso 1 1 calc R . . . .
F8B F 1.1332(6) 0.4622(4) 0.6124(7) 0.098(3) Uani 0.65 1 d . . P B 1
C16 C 0.6883(6) 0.4651(4) 1.0892(4) 0.071(2) Uani 1 1 d . . . . .
C5 C 0.2822(4) 0.2482(2) 0.3424(4) 0.0507(14) Uani 1 1 d . . . . .
H5 H 0.238963 0.219593 0.355784 0.061 Uiso 1 1 calc R . . . .
C30B C 0.897(2) 0.4165(12) 0.6071(16) 0.038(4) Uani 0.65 1 d . . P B 1
C21 C 0.9085(5) 0.6215(3) 0.7472(5) 0.0673(18) Uani 1 1 d . . . . .
H21 H 0.948036 0.643338 0.801049 0.081 Uiso 1 1 calc R . . . .
C29A C 1.018(3) 0.4392(16) 0.633(3) 0.065(11) Uiso 0.3 1 d . . P B 2
C17 C 0.7615(5) 0.4351(3) 1.0683(4) 0.0676(19) Uani 1 1 d . . . . .
C22 C 0.9112(6) 0.6335(3) 0.6527(6) 0.076(2) Uani 1 1 d . . . . .
H22 H 0.952046 0.664469 0.641560 0.091 Uiso 1 1 calc R . . . .
B1 B 0.3950(5) 0.2687(3) 0.5190(5) 0.0528(16) Uani 1 1 d . . . . .
H1 H 0.359350 0.236796 0.543554 0.063 Uiso 1 1 calc R . . . .
C28A C 1.088(2) 0.4319(13) 0.702(3) 0.081(11) Uani 0.35 1 d . . P B 2
F6A F 0.9921(5) 0.4025(6) 0.8873(7) 0.098(3) Uani 0.5 1 d . . P B 2
F7B F 1.1430(6) 0.4738(6) 0.7981(8) 0.117(4) Uani 0.5 1 d . . P B 1
C26B C 0.9802(10) 0.4461(7) 0.7618(10) 0.047(3) Uani 0.5 1 d . . P B 1
C27B C 1.0600(11) 0.4583(8) 0.7318(13) 0.058(4) Uani 0.5 1 d . . P B 1
F7A F 1.1619(6) 0.4175(7) 0.8644(10) 0.144(5) Uani 0.5 1 d . . P B 2
O5B O 1.0970(9) 0.3283(5) 0.8871(9) 0.031(3) Uani 0.25 1 d . . P C 2
H5BA H 1.103419 0.296338 0.924014 0.047 Uiso 0.25 1 d G . P C 2
H5BB H 1.073719 0.314039 0.828814 0.047 Uiso 0.25 1 d G . P C 2
F8A F 1.1750(10) 0.4435(8) 0.6895(14) 0.110(5) Uani 0.35 1 d . . P B 2
C27A C 1.0794(12) 0.4248(11) 0.7813(18) 0.092(6) Uani 0.5 1 d . . P B 2
C26A C 0.9927(11) 0.4142(8) 0.7966(14) 0.067(4) Uani 0.5 1 d . . P B 2
F9B F 0.9719(5) 0.4282(3) 0.4870(5) 0.090(2) Uani 0.75 1 d . . P B 1
C28B C 1.0596(14) 0.4501(8) 0.6459(15) 0.072(6) Uani 0.65 1 d . . P B 1
C29B C 0.9769(8) 0.4314(4) 0.5824(11) 0.054(3) Uani 0.7 1 d . . P B 1
C30A C 0.917(4) 0.427(2) 0.638(3) 0.054(11) Uani 0.35 1 d . . P B 2
F10A F 0.8418(15) 0.4265(7) 0.5611(13) 0.056(5) Uani 0.35 1 d . . 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 N13 2.008(4) . ?
Co1 N9 1.976(4) . ?
Co1 N10 2.024(4) . ?
Co1 N12 2.012(4) . ?
Co1 N15 1.997(4) . ?
Co1 N2 1.989(4) 3_666 ?
Fe1 N6 1.994(4) . ?
Fe1 N3 1.988(4) . ?
Fe1 N8 1.984(4) . ?
Fe1 C12 1.893(5) . ?
Fe1 C2 1.880(5) . ?
Fe1 C1 1.922(5) . ?
Cl1 O2 1.430(4) . ?
Cl1 O3 1.427(5) . ?
Cl1 O4 1.418(5) . ?
Cl1 O1 1.424(5) . ?
N13 C31 1.311(6) . ?
N13 C25 1.407(7) . ?
F5 C18 1.330(7) . ?
F1 C14 1.344(6) . ?
O5A H5AA 0.8708 . ?
O5A H5AB 0.8702 . ?
N9 C12 1.157(6) . ?
F2 C15 1.343(7) . ?
N6 N5 1.361(5) . ?
N6 C8 1.337(6) . ?
N10 C13 1.416(6) . ?
N10 C19 1.309(6) . ?
N12 C24 1.342(6) . ?
N12 C20 1.355(7) . ?
N15 C32 1.352(6) . ?
N15 C36 1.342(6) . ?
N2 C2 1.165(6) . ?
N5 C6 1.349(6) . ?
N5 B1 1.552(8) . ?
N3 N4 1.358(5) . ?
N3 C3 1.341(6) . ?
N8 N7 1.357(6) . ?
N8 C11 1.341(6) . ?
F3 C16 1.337(7) . ?
N4 C5 1.357(7) . ?
N4 B1 1.531(8) . ?
F4 C17 1.329(7) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.318(6) . ?
N1 C1 1.152(6) . ?
N7 C9 1.346(6) . ?
N7 B1 1.533(8) . ?
F10B C30B 1.35(2) . ?
F9A C29A 1.29(4) . ?
C31 C32 1.490(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(7) . ?
C34 C35 1.371(7) . ?
C32 C33 1.377(7) . ?
C13 C14 1.363(7) . ?
C13 C18 1.399(7) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C19 1.321(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.394(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.365(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.377(8) . ?
C33 H33 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.388(7) . ?
C6 H6 0.9500 . ?
C35 H35 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.384(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.362(9) . ?
C9 H9 0.9500 . ?
C19 C20 1.482(7) . ?
C20 C21 1.376(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.355(10) . ?
C14 C15 1.388(8) . ?
C25 C30B 1.48(2) . ?
C25 C26B 1.314(15) . ?
C25 C26A 1.546(19) . ?
C25 C30A 1.14(5) . ?
C18 C17 1.364(8) . ?
F6B C26B 1.351(17) . ?
C15 C16 1.362(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(8) . ?
F8B C28B 1.333(18) . ?
C16 C17 1.365(10) . ?
C5 H5 0.9500 . ?
C30B C29B 1.36(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.411(9) . ?
C29A C28A 1.22(6) . ?
C29A C30A 1.52(7) . ?
C22 H22 0.9500 . ?
B1 H1 1.0000 . ?
C28A F8A 1.36(3) . ?
C28A C27A 1.20(4) . ?
F6A C26A 1.35(2) . ?
F7B C27B 1.344(17) . ?
C26B C27B 1.39(2) . ?
C27B C28B 1.26(3) . ?
F7A C27A 1.43(2) . ?
O5B H5BA 0.8700 . ?
O5B H5BB 0.8705 . ?
C27A C26A 1.37(2) . ?
F9B C29B 1.370(15) . ?
C28B C29B 1.34(2) . ?
C30A F10A 1.31(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N13 Co1 N10 95.20(15) . . ?
N13 Co1 N12 95.10(16) . . ?
N9 Co1 N13 88.29(15) . . ?
N9 Co1 N10 175.33(16) . . ?
N9 Co1 N12 97.43(17) . . ?
N9 Co1 N15 90.11(15) . . ?
N9 Co1 N2 85.53(15) . 3_666 ?
N12 Co1 N10 79.20(17) . . ?
N15 Co1 N13 79.40(15) . . ?
N15 Co1 N10 93.59(15) . . ?
N15 Co1 N12 170.57(16) . . ?
N2 Co1 N13 172.27(16) 3_666 . ?
N2 Co1 N10 91.24(16) 3_666 . ?
N2 Co1 N12 90.29(16) 3_666 . ?
N2 Co1 N15 95.97(15) 3_666 . ?
N3 Fe1 N6 88.03(16) . . ?
N8 Fe1 N6 87.30(16) . . ?
N8 Fe1 N3 87.46(17) . . ?
C12 Fe1 N6 86.92(17) . . ?
C12 Fe1 N3 174.39(17) . . ?
C12 Fe1 N8 89.85(18) . . ?
C12 Fe1 C1 89.30(19) . . ?
C2 Fe1 N6 91.72(17) . . ?
C2 Fe1 N3 87.90(17) . . ?
C2 Fe1 N8 175.28(18) . . ?
C2 Fe1 C12 94.70(19) . . ?
C2 Fe1 C1 89.86(19) . . ?
C1 Fe1 N6 176.02(18) . . ?
C1 Fe1 N3 95.68(18) . . ?
C1 Fe1 N8 91.42(18) . . ?
O3 Cl1 O2 109.0(3) . . ?
O4 Cl1 O2 107.9(4) . . ?
O4 Cl1 O3 111.0(3) . . ?
O4 Cl1 O1 108.2(4) . . ?
O1 Cl1 O2 111.3(3) . . ?
O1 Cl1 O3 109.4(4) . . ?
C31 N13 Co1 116.6(3) . . ?
C31 N13 C25 119.2(4) . . ?
C25 N13 Co1 123.6(4) . . ?
H5AA O5A H5AB 104.4 . . ?
C12 N9 Co1 156.7(4) . . ?
N5 N6 Fe1 120.7(3) . . ?
C8 N6 Fe1 132.4(3) . . ?
C8 N6 N5 106.8(4) . . ?
C13 N10 Co1 124.5(3) . . ?
C19 N10 Co1 116.3(3) . . ?
C19 N10 C13 118.4(4) . . ?
C24 N12 Co1 125.5(4) . . ?
C24 N12 C20 118.4(5) . . ?
C20 N12 Co1 116.0(3) . . ?
C32 N15 Co1 116.2(3) . . ?
C36 N15 Co1 125.2(3) . . ?
C36 N15 C32 118.6(4) . . ?
C2 N2 Co1 145.9(3) . 3_666 ?
N6 N5 B1 117.4(4) . . ?
C6 N5 N6 109.4(4) . . ?
C6 N5 B1 133.1(4) . . ?
N4 N3 Fe1 119.5(3) . . ?
C3 N3 Fe1 132.8(3) . . ?
C3 N3 N4 107.0(4) . . ?
N7 N8 Fe1 120.3(3) . . ?
C11 N8 Fe1 133.2(4) . . ?
C11 N8 N7 106.5(4) . . ?
N3 N4 B1 119.3(4) . . ?
C5 N4 N3 108.7(4) . . ?
C5 N4 B1 131.7(5) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N9 C12 Fe1 171.8(4) . . ?
N8 N7 B1 118.6(4) . . ?
C9 N7 N8 110.0(5) . . ?
C9 N7 B1 131.4(5) . . ?
N13 C31 N14 126.0(4) . . ?
N13 C31 C32 114.2(4) . . ?
N14 C31 C32 119.8(4) . . ?
N2 C2 Fe1 173.4(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.4(5) . . ?
N15 C32 C31 113.0(4) . . ?
N15 C32 C33 122.1(4) . . ?
C33 C32 C31 124.9(4) . . ?
C14 C13 N10 122.5(5) . . ?
C14 C13 C18 117.4(5) . . ?
C18 C13 N10 119.8(5) . . ?
H11A N11 H11B 120.0 . . ?
C19 N11 H11A 120.0 . . ?
C19 N11 H11B 120.0 . . ?
N1 C1 Fe1 175.9(4) . . ?
N3 C3 H3 124.8 . . ?
N3 C3 C4 110.3(5) . . ?
C4 C3 H3 124.8 . . ?
N6 C8 H8 125.1 . . ?
N6 C8 C7 109.8(4) . . ?
C7 C8 H8 125.1 . . ?
C8 C7 H7 127.2 . . ?
C6 C7 C8 105.5(4) . . ?
C6 C7 H7 127.2 . . ?
N12 C24 H24 119.0 . . ?
N12 C24 C23 121.9(6) . . ?
C23 C24 H24 119.0 . . ?
C34 C33 H33 120.6 . . ?
C32 C33 C34 118.9(5) . . ?
C32 C33 H33 120.6 . . ?
N15 C36 H36 119.1 . . ?
N15 C36 C35 121.8(5) . . ?
C35 C36 H36 119.1 . . ?
N5 C6 C7 108.5(4) . . ?
N5 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
C34 C35 C36 119.2(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N8 C11 H11 125.3 . . ?
N8 C11 C10 109.5(5) . . ?
C10 C11 H11 125.3 . . ?
C11 C10 H10 126.8 . . ?
C9 C10 C11 106.3(5) . . ?
C9 C10 H10 126.8 . . ?
N7 C9 C10 107.7(5) . . ?
N7 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
N10 C19 N11 126.0(5) . . ?
N10 C19 C20 115.2(5) . . ?
N11 C19 C20 118.8(5) . . ?
N12 C20 C19 113.0(4) . . ?
N12 C20 C21 122.7(5) . . ?
C21 C20 C19 124.3(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(6) . . ?
C22 C23 H23 120.1 . . ?
F1 C14 C13 119.9(5) . . ?
F1 C14 C15 118.7(5) . . ?
C13 C14 C15 121.4(6) . . ?
N13 C25 C30B 119.6(11) . . ?
N13 C25 C26A 113.3(8) . . ?
C26B C25 N13 127.0(8) . . ?
C26B C25 C30B 110.7(12) . . ?
C30A C25 N13 134(3) . . ?
C30A C25 C26A 113(3) . . ?
F5 C18 C13 120.1(5) . . ?
F5 C18 C17 118.8(6) . . ?
C17 C18 C13 121.1(6) . . ?
F2 C15 C14 118.9(6) . . ?
F2 C15 C16 121.2(6) . . ?
C16 C15 C14 119.9(6) . . ?
C3 C4 H4 127.6 . . ?
C5 C4 C3 104.9(5) . . ?
C5 C4 H4 127.6 . . ?
F3 C16 C15 118.8(8) . . ?
F3 C16 C17 121.4(7) . . ?
C15 C16 C17 119.8(6) . . ?
N4 C5 C4 109.1(5) . . ?
N4 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
F10B C30B C25 120(2) . . ?
F10B C30B C29B 121(2) . . ?
C29B C30B C25 119.1(16) . . ?
C20 C21 H21 121.3 . . ?
C20 C21 C22 117.4(7) . . ?
C22 C21 H21 121.3 . . ?
F9A C29A C30A 111(4) . . ?
C28A C29A F9A 126(4) . . ?
C28A C29A C30A 122(4) . . ?
F4 C17 C18 120.4(7) . . ?
F4 C17 C16 119.1(6) . . ?
C18 C17 C16 120.4(6) . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N5 B1 H1 111.7 . . ?
N4 B1 N5 106.3(4) . . ?
N4 B1 N7 107.6(5) . . ?
N4 B1 H1 111.7 . . ?
N7 B1 N5 107.6(5) . . ?
N7 B1 H1 111.7 . . ?
C29A C28A F8A 117(4) . . ?
C27A C28A C29A 120(3) . . ?
C27A C28A F8A 122(4) . . ?
C25 C26B F6B 114.8(11) . . ?
C25 C26B C27B 125.8(13) . . ?
F6B C26B C27B 119.0(13) . . ?
F7B C27B C26B 118.9(16) . . ?
C28B C27B F7B 118.7(18) . . ?
C28B C27B C26B 122.1(14) . . ?
H5BA O5B H5BB 104.4 . . ?
C28A C27A F7A 121(2) . . ?
C28A C27A C26A 123(3) . . ?
C26A C27A F7A 115(2) . . ?
F6A C26A C25 123.6(11) . . ?
F6A C26A C27A 118.1(17) . . ?
C27A C26A C25 118.2(18) . . ?
F8B C28B C29B 117.7(16) . . ?
C27B C28B F8B 124.8(17) . . ?
C27B C28B C29B 117.3(16) . . ?
C30B C29B F9B 117.9(13) . . ?
C28B C29B C30B 123.8(16) . . ?
C28B C29B F9B 118.3(11) . . ?
C25 C30A C29A 123(4) . . ?
C25 C30A F10A 116(4) . . ?
F10A C30A C29A 122(4) . . ?

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 N13 C31 N14 172.2(4) . . . . ?
Co1 N13 C31 C32 -8.3(5) . . . . ?
Co1 N13 C25 C30B -77.0(13) . . . . ?
Co1 N13 C25 C26B 82.9(11) . . . . ?
Co1 N13 C25 C26A 118.4(8) . . . . ?
Co1 N13 C25 C30A -65(4) . . . . ?
Co1 N10 C13 C14 -87.8(6) . . . . ?
Co1 N10 C13 C18 86.0(5) . . . . ?
Co1 N10 C19 N11 174.9(4) . . . . ?
Co1 N10 C19 C20 -4.6(6) . . . . ?
Co1 N12 C24 C23 -178.6(4) . . . . ?
Co1 N12 C20 C19 -5.6(5) . . . . ?
Co1 N12 C20 C21 175.6(4) . . . . ?
Co1 N15 C32 C31 1.8(5) . . . . ?
Co1 N15 C32 C33 -176.9(3) . . . . ?
Co1 N15 C36 C35 177.6(4) . . . . ?
Fe1 N6 N5 C6 178.1(3) . . . . ?
Fe1 N6 N5 B1 0.6(6) . . . . ?
Fe1 N6 C8 C7 -177.9(3) . . . . ?
Fe1 N3 N4 C5 170.7(3) . . . . ?
Fe1 N3 N4 B1 -3.5(6) . . . . ?
Fe1 N3 C3 C4 -169.8(3) . . . . ?
Fe1 N8 N7 C9 -179.9(3) . . . . ?
Fe1 N8 N7 B1 -1.1(6) . . . . ?
Fe1 N8 C11 C10 180.0(4) . . . . ?
N13 C31 C32 N15 4.2(6) . . . . ?
N13 C31 C32 C33 -177.1(4) . . . . ?
N13 C25 C30B F10B -7(3) . . . . ?
N13 C25 C30B C29B 172.3(14) . . . . ?
N13 C25 C26B F6B 13.1(17) . . . . ?
N13 C25 C26B C27B -173.8(13) . . . . ?
N13 C25 C26A F6A 0.2(19) . . . . ?
N13 C25 C26A C27A -176.1(15) . . . . ?
N13 C25 C30A C29A 175(2) . . . . ?
N13 C25 C30A F10A -3(6) . . . . ?
F5 C18 C17 F4 1.8(9) . . . . ?
F5 C18 C17 C16 179.8(5) . . . . ?
F1 C14 C15 F2 0.3(8) . . . . ?
F1 C14 C15 C16 -178.2(5) . . . . ?
F2 C15 C16 F3 -0.1(9) . . . . ?
F2 C15 C16 C17 -178.3(5) . . . . ?
N6 N5 C6 C7 -0.1(6) . . . . ?
N6 N5 B1 N4 -58.2(6) . . . . ?
N6 N5 B1 N7 56.9(6) . . . . ?
N6 C8 C7 C6 0.4(6) . . . . ?
N10 C13 C14 F1 -7.2(8) . . . . ?
N10 C13 C14 C15 174.9(5) . . . . ?
N10 C13 C18 F5 6.1(8) . . . . ?
N10 C13 C18 C17 -175.7(5) . . . . ?
N10 C19 C20 N12 6.7(6) . . . . ?
N10 C19 C20 C21 -174.6(5) . . . . ?
N12 C24 C23 C22 2.5(8) . . . . ?
N12 C20 C21 C22 3.6(9) . . . . ?
N15 C32 C33 C34 -1.4(7) . . . . ?
N15 C36 C35 C34 -0.2(7) . . . . ?
N5 N6 C8 C7 -0.5(5) . . . . ?
N3 N4 C5 C4 1.2(6) . . . . ?
N3 N4 B1 N5 60.4(6) . . . . ?
N3 N4 B1 N7 -54.6(6) . . . . ?
N3 C3 C4 C5 0.4(6) . . . . ?
N8 N7 C9 C10 -0.4(6) . . . . ?
N8 N7 B1 N5 -56.9(6) . . . . ?
N8 N7 B1 N4 57.2(6) . . . . ?
N8 C11 C10 C9 0.5(6) . . . . ?
F3 C16 C17 F4 -0.9(9) . . . . ?
F3 C16 C17 C18 -179.0(5) . . . . ?
N4 N3 C3 C4 0.3(5) . . . . ?
N14 C31 C32 N15 -176.3(4) . . . . ?
N14 C31 C32 C33 2.4(7) . . . . ?
N7 N8 C11 C10 -0.7(5) . . . . ?
F10B C30B C29B F9B 0(3) . . . . ?
F10B C30B C29B C28B 178.7(17) . . . . ?
F9A C29A C28A F8A 6(6) . . . . ?
F9A C29A C28A C27A 174(3) . . . . ?
F9A C29A C30A C25 -174(4) . . . . ?
F9A C29A C30A F10A 4(6) . . . . ?
C31 N13 C25 C30B 94.1(13) . . . . ?
C31 N13 C25 C26B -106.0(10) . . . . ?
C31 N13 C25 C26A -70.5(9) . . . . ?
C31 N13 C25 C30A 106(4) . . . . ?
C31 C32 C33 C34 180.0(4) . . . . ?
C32 N15 C36 C35 -0.9(7) . . . . ?
C13 N10 C19 N11 4.8(8) . . . . ?
C13 N10 C19 C20 -174.7(4) . . . . ?
C13 C14 C15 F2 178.2(5) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C13 C18 C17 F4 -176.4(5) . . . . ?
C13 C18 C17 C16 1.6(9) . . . . ?
N11 C19 C20 N12 -172.8(5) . . . . ?
N11 C19 C20 C21 5.8(8) . . . . ?
C3 N3 N4 C5 -1.0(5) . . . . ?
C3 N3 N4 B1 -175.1(4) . . . . ?
C3 C4 C5 N4 -1.0(6) . . . . ?
C8 N6 N5 C6 0.3(5) . . . . ?
C8 N6 N5 B1 -177.2(4) . . . . ?
C8 C7 C6 N5 -0.2(6) . . . . ?
C24 N12 C20 C19 176.0(4) . . . . ?
C24 N12 C20 C21 -2.7(7) . . . . ?
C24 C23 C22 C21 -1.5(9) . . . . ?
C33 C34 C35 C36 0.6(7) . . . . ?
C36 N15 C32 C31 -179.5(4) . . . . ?
C36 N15 C32 C33 1.7(6) . . . . ?
C6 N5 B1 N4 125.0(6) . . . . ?
C6 N5 B1 N7 -120.0(6) . . . . ?
C35 C34 C33 C32 0.2(7) . . . . ?
C11 N8 N7 C9 0.7(5) . . . . ?
C11 N8 N7 B1 179.5(4) . . . . ?
C11 C10 C9 N7 0.0(6) . . . . ?
C9 N7 B1 N5 121.6(6) . . . . ?
C9 N7 B1 N4 -124.3(6) . . . . ?
C19 N10 C13 C14 81.4(6) . . . . ?
C19 N10 C13 C18 -104.8(6) . . . . ?
C19 C20 C21 C22 -175.0(5) . . . . ?
C20 N12 C24 C23 -0.4(7) . . . . ?
C20 C21 C22 C23 -1.4(9) . . . . ?
C14 C13 C18 F5 -179.9(5) . . . . ?
C14 C13 C18 C17 -1.7(8) . . . . ?
C14 C15 C16 F3 178.4(5) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C25 N13 C31 N14 0.5(7) . . . . ?
C25 N13 C31 C32 180.0(4) . . . . ?
C25 C30B C29B F9B -179.9(14) . . . . ?
C25 C30B C29B C28B -1(3) . . . . ?
C25 C26B C27B F7B -166.4(14) . . . . ?
C25 C26B C27B C28B 7(3) . . . . ?
C18 C13 C14 F1 178.9(5) . . . . ?
C18 C13 C14 C15 1.1(8) . . . . ?
F6B C26B C27B F7B 6(2) . . . . ?
F6B C26B C27B C28B 179.8(18) . . . . ?
C15 C16 C17 F4 177.2(5) . . . . ?
C15 C16 C17 C18 -0.9(10) . . . . ?
F8B C28B C29B C30B 178.7(18) . . . . ?
F8B C28B C29B F9B -2(2) . . . . ?
C5 N4 B1 N5 -112.2(6) . . . . ?
C5 N4 B1 N7 132.8(5) . . . . ?
C30B C25 C26B F6B 174.5(15) . . . . ?
C30B C25 C26B C27B -12(2) . . . . ?
C29A C28A C27A F7A -179(3) . . . . ?
C29A C28A C27A C26A 12(5) . . . . ?
B1 N5 C6 C7 176.9(5) . . . . ?
B1 N4 C5 C4 174.4(5) . . . . ?
B1 N7 C9 C10 -179.0(5) . . . . ?
C28A C29A C30A C25 12(7) . . . . ?
C28A C29A C30A F10A -170(4) . . . . ?
C28A C27A C26A C25 -8(4) . . . . ?
C28A C27A C26A F6A 175(3) . . . . ?
F7B C27B C28B F8B -8(3) . . . . ?
F7B C27B C28B C29B 176.4(14) . . . . ?
C26B C25 C30B F10B -170.4(17) . . . . ?
C26B C25 C30B C29B 9(3) . . . . ?
C26B C27B C28B F8B 178.6(15) . . . . ?
C26B C27B C28B C29B 3(3) . . . . ?
C27B C28B C29B C30B -5(3) . . . . ?
C27B C28B C29B F9B 173.4(16) . . . . ?
F7A C27A C26A C25 -178.6(14) . . . . ?
F7A C27A C26A F6A 5(3) . . . . ?
F8A C28A C27A F7A -11(5) . . . . ?
F8A C28A C27A C26A 179(2) . . . . ?
C26A C25 C30A C29A -8(5) . . . . ?
C26A C25 C30A F10A 174(3) . . . . ?
C30A C25 C26A F6A -177(3) . . . . ?
C30A C25 C26A C27A 7(3) . . . . ?
C30A C29A C28A F8A 179(3) . . . . ?
C30A C29A C28A C27A -13(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2H2O_168K_1C
_database_code_depnum_ccdc_archive 'CCDC 2321119'
loop_
_audit_author_name
_audit_author_address
'Jyoti yadav'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 B Co F10 Fe N15, Cl O4, H2 O'
_chemical_formula_sum            'C36 H24 B Cl Co F10 Fe N15 O5'
_chemical_formula_weight         1097.74
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5597(12)
_cell_length_b                   22.1504(16)
_cell_length_c                   14.5863(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.475(3)
_cell_angle_gamma                90
_cell_volume                     4487.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5734
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      23.91
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0900 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.8939.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56870
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         2.350
_diffrn_ambient_temperature      168.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                5567
_reflns_number_total             7924
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         7924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.064
_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)+(0.0637P)²+7.8168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O5A(0.8) H5AA(0.8) H5AB(0.8) F2B(0.35) F5A(0.5) F3B(0.3) F5B(0.5)
 C21B(0.4) C22B(0.35) F4A(0.5) C24A(0.5) F4B(0.5) C23A(0.55) O5B(0.2) H5BA(0.2)
 H5BB(0.2) F3A(0.7) F2A(0.65) C23B(0.45) C24B(0.5) C21A(0.6) C22A(0.65)
3.a Free rotating group:
 O5A(H5AA,H5AB), O5B(H5BA,H5BB)
3.b Ternary CH refined with riding coordinates:
 B1(H1)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C11(H11), C16(H16), C13(H13), C36(H36), C10(H10), C14(H14),
 C9(H9), C8(H8), C35(H35), C7(H7), C6(H6), C4(H4), C5(H5), C33(H33), C34(H34)
3.d X=CH2 refined with riding coordinates:
 N11(H11A,H11B), N14(H14A,H14B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.71498(4) 0.52288(3) 0.71798(4) 0.03528(18) Uani 1 1 d . . . . .
Fe1 Fe 0.50764(5) 0.63368(3) 0.44118(5) 0.03747(19) Uani 1 1 d . . . . .
Cl1 Cl 1.01361(13) 0.72829(8) 0.59306(13) 0.0789(5) Uani 1 1 d . . . . .
N12 N 0.8177(3) 0.58864(18) 0.7358(3) 0.0418(9) Uani 1 1 d . . . . .
F6 F 0.8611(3) 0.57553(17) 0.9741(3) 0.0910(12) Uani 1 1 d . . . . .
N2 N 0.4015(3) 0.53249(17) 0.3108(3) 0.0407(9) Uani 1 1 d . . . . .
N15 N 0.7960(3) 0.45519(19) 0.6851(3) 0.0479(11) Uani 1 1 d . . . . .
N9 N 0.6545(3) 0.55434(18) 0.5826(3) 0.0417(9) Uani 1 1 d . . . . .
N10 N 0.6554(3) 0.59219(17) 0.7728(3) 0.0389(9) Uani 1 1 d . . . . .
F10 F 0.6325(3) 0.41911(19) 0.9020(3) 0.0861(12) Uani 1 1 d . . . . .
O5A O 0.8335(3) 0.81085(19) 0.8317(3) 0.0440(10) Uani 0.8 1 d . . P A 1
H5AA H 0.779184 0.829077 0.827092 0.066 Uiso 0.8 1 d G . P A 1
H5AB H 0.859927 0.805751 0.893167 0.066 Uiso 0.8 1 d G . P A 1
N3 N 0.4047(3) 0.68760(18) 0.3641(3) 0.0432(10) Uani 1 1 d . . . . .
N8 N 0.4286(3) 0.62064(18) 0.5296(3) 0.0406(9) Uani 1 1 d . . . . .
N13 N 0.7742(3) 0.48271(17) 0.8500(3) 0.0444(10) Uani 1 1 d . . . . .
N4 N 0.3617(3) 0.72735(19) 0.4091(3) 0.0527(11) Uani 1 1 d . . . . .
N6 N 0.5643(3) 0.70493(18) 0.5199(3) 0.0453(10) Uani 1 1 d . . . . .
F9 F 0.5719(3) 0.4535(3) 1.0507(3) 0.1214(18) Uani 1 1 d . . . . .
N1 N 0.6453(3) 0.6499(2) 0.3201(3) 0.0537(11) Uani 1 1 d . . . . .
N7 N 0.3837(3) 0.66770(19) 0.5572(3) 0.0499(11) Uani 1 1 d . . . . .
N11 N 0.8474(3) 0.69204(19) 0.7652(3) 0.0504(11) Uani 1 1 d . . . . .
H11A H 0.901556 0.690833 0.750229 0.060 Uiso 1 1 calc R . . . .
H11B H 0.827352 0.726345 0.782939 0.060 Uiso 1 1 calc R . . . .
C12 C 0.6013(3) 0.5829(2) 0.5239(3) 0.0374(11) Uani 1 1 d . . . . .
C17 C 0.7040(3) 0.6453(2) 0.7856(3) 0.0374(11) Uani 1 1 d . . . . .
C18 C 0.7958(3) 0.6422(2) 0.7610(3) 0.0390(11) Uani 1 1 d . . . . .
C2 C 0.4471(3) 0.5692(2) 0.3615(3) 0.0366(10) Uani 1 1 d . . . . .
O3 O 1.0181(3) 0.7302(2) 0.6918(3) 0.0860(14) Uani 1 1 d . . . . .
C1 C 0.5914(4) 0.6442(2) 0.3630(3) 0.0412(11) Uani 1 1 d . . . . .
C15 C 0.5822(4) 0.6932(2) 0.8379(4) 0.0500(13) Uani 1 1 d . . . . .
H15 H 0.556698 0.727849 0.859911 0.060 Uiso 1 1 calc R . . . .
N5 N 0.5059(4) 0.74396(19) 0.5482(3) 0.0542(11) Uani 1 1 d . . . . .
N14 N 0.8697(4) 0.4017(2) 0.9279(4) 0.0690(14) Uani 1 1 d . . . . .
H14A H 0.859082 0.409387 0.983087 0.083 Uiso 1 1 calc R . . . .
H14B H 0.906555 0.371139 0.923138 0.083 Uiso 1 1 calc R . . . .
F8 F 0.6553(5) 0.5472(3) 1.1618(3) 0.149(2) Uani 1 1 d . . . . .
C3 C 0.3546(4) 0.6893(2) 0.2705(4) 0.0484(13) Uani 1 1 d . . . . .
H3 H 0.369096 0.666116 0.221862 0.058 Uiso 1 1 calc R . . . .
C11 C 0.4093(3) 0.5713(2) 0.5734(3) 0.0441(12) Uani 1 1 d . . . . .
H11 H 0.431912 0.531724 0.566986 0.053 Uiso 1 1 calc R . . . .
F1 F 0.8230(3) 0.5925(3) 0.5453(3) 0.127(2) Uani 1 1 d . . . . .
C16 C 0.6692(4) 0.6965(2) 0.8169(4) 0.0458(12) Uani 1 1 d . . . . .
H16 H 0.703884 0.733402 0.824085 0.055 Uiso 1 1 calc R . . . .
C13 C 0.5722(3) 0.5897(2) 0.7941(3) 0.0457(12) Uani 1 1 d . . . . .
H13 H 0.538399 0.552423 0.786796 0.055 Uiso 1 1 calc R . . . .
C36 C 0.8023(4) 0.4424(3) 0.5977(4) 0.0585(15) Uani 1 1 d . . . . .
H36 H 0.765637 0.465397 0.544244 0.070 Uiso 1 1 calc R . . . .
F7 F 0.8022(5) 0.6069(2) 1.1244(3) 0.134(2) Uani 1 1 d . . . . .
C32 C 0.8484(4) 0.4215(2) 0.7607(4) 0.0515(13) Uani 1 1 d . . . . .
C10 C 0.3509(4) 0.5869(3) 0.6297(4) 0.0530(13) Uani 1 1 d . . . . .
H10 H 0.326370 0.560706 0.668419 0.064 Uiso 1 1 calc R . . . .
C14 C 0.5338(4) 0.6394(2) 0.8263(4) 0.0500(13) Uani 1 1 d . . . . .
H14 H 0.474372 0.636338 0.840327 0.060 Uiso 1 1 calc R . . . .
C25 C 0.7475(4) 0.4963(2) 0.9331(4) 0.0511(13) Uani 1 1 d . . . . .
F2B F 1.0259(16) 0.5464(7) 0.5512(17) 0.116(7) Uani 0.35 1 d . . P B 2
C31 C 0.8304(4) 0.4360(2) 0.8526(4) 0.0509(13) Uani 1 1 d . . . . .
C9 C 0.3361(4) 0.6477(3) 0.6179(4) 0.0572(14) Uani 1 1 d . . . . .
H9 H 0.298804 0.671817 0.647229 0.069 Uiso 1 1 calc R . . . .
C8 C 0.6537(4) 0.7254(2) 0.5547(3) 0.0529(14) Uani 1 1 d . . . . .
H8 H 0.709102 0.706572 0.545998 0.063 Uiso 1 1 calc R . . . .
C35 C 0.8609(5) 0.3964(3) 0.5827(6) 0.075(2) Uani 1 1 d . . . . .
H35 H 0.862480 0.387456 0.519493 0.090 Uiso 1 1 calc R . . . .
C7 C 0.6542(5) 0.7788(3) 0.6061(4) 0.0661(17) Uani 1 1 d . . . . .
H7 H 0.708389 0.802766 0.638268 0.079 Uiso 1 1 calc R . . . .
C19 C 0.9038(4) 0.5809(3) 0.7111(5) 0.0641(17) Uani 1 1 d . . . . .
C30 C 0.6744(4) 0.4669(3) 0.9543(4) 0.0622(15) Uani 1 1 d . . . . .
C6 C 0.5598(6) 0.7890(3) 0.6003(4) 0.0690(18) Uani 1 1 d . . . . .
H6 H 0.536245 0.822128 0.627988 0.083 Uiso 1 1 calc R . . . .
C4 C 0.2786(4) 0.7296(3) 0.2546(4) 0.0604(15) Uani 1 1 d . . . . .
H4 H 0.232142 0.739310 0.195213 0.072 Uiso 1 1 calc R . . . .
C5 C 0.2854(4) 0.7523(3) 0.3435(5) 0.0628(16) Uani 1 1 d . . . . .
H5 H 0.243004 0.781225 0.356987 0.075 Uiso 1 1 calc R . . . .
C33 C 0.9117(5) 0.3770(3) 0.7512(6) 0.077(2) Uani 1 1 d . . . . .
H33 H 0.950764 0.355865 0.805561 0.093 Uiso 1 1 calc R . . . .
C26 C 0.7893(5) 0.5449(3) 0.9913(4) 0.0646(17) Uani 1 1 d . . . . .
C20 C 0.9019(5) 0.5786(3) 0.6135(6) 0.075(2) Uani 1 1 d . . . . .
O1 O 0.9256(5) 0.7023(3) 0.5390(4) 0.134(2) Uani 1 1 d . . . . .
C29 C 0.6423(5) 0.4840(4) 1.0317(5) 0.080(2) Uani 1 1 d . . . . .
F5A F 0.9871(5) 0.5440(5) 0.8528(6) 0.085(2) Uani 0.5 1 d . . P B 1
O4 O 1.0920(5) 0.6920(3) 0.5864(6) 0.157(3) Uani 1 1 d . . . . .
O2 O 1.0260(6) 0.7853(3) 0.5576(5) 0.157(3) Uani 1 1 d . . . . .
B1 B 0.3970(5) 0.7313(3) 0.5189(5) 0.0578(17) Uani 1 1 d . . . . .
H1 H 0.361652 0.762930 0.543801 0.069 Uiso 1 1 calc R . . . .
F3B F 1.1844(11) 0.5580(9) 0.7031(16) 0.121(6) Uani 0.3 1 d . . P B 2
C34 C 0.9161(6) 0.3643(3) 0.6587(6) 0.087(2) Uani 1 1 d . . . . .
H34 H 0.957515 0.333437 0.649056 0.104 Uiso 1 1 calc R . . . .
C28 C 0.6859(7) 0.5321(4) 1.0868(5) 0.087(3) Uani 1 1 d . . . . .
F5B F 0.9927(5) 0.6018(5) 0.8892(7) 0.101(3) Uani 0.5 1 d . . P B 2
C27 C 0.7593(7) 0.5625(3) 1.0676(5) 0.084(2) Uani 1 1 d . . . . .
C21B C 1.015(2) 0.5620(11) 0.628(2) 0.065(7) Uani 0.4 1 d . . P B 2
C22B C 1.093(2) 0.5678(12) 0.713(2) 0.078(8) Uiso 0.35 1 d . . P B 2
F4A F 1.1431(6) 0.5245(7) 0.7929(9) 0.160(6) Uani 0.5 1 d . . P B 1
C24A C 0.9828(10) 0.5534(8) 0.7598(10) 0.061(4) Uani 0.5 1 d . . P B 1
F4B F 1.1655(6) 0.5883(7) 0.8702(10) 0.152(5) Uani 0.5 1 d . . P B 2
C23A C 1.0616(11) 0.5411(9) 0.7298(14) 0.088(5) Uani 0.55 1 d . . P B 1
O5B O 1.1006(10) 0.6720(7) 0.8845(10) 0.032(3) Uani 0.2 1 d . . P C 2
H5BA H 1.095936 0.704618 0.916007 0.048 Uiso 0.2 1 d G . P C 2
H5BB H 1.077232 0.682143 0.824307 0.048 Uiso 0.2 1 d G . P C 2
F3A F 1.1355(6) 0.5379(4) 0.6129(8) 0.139(3) Uani 0.7 1 d . . P B 1
F2A F 0.9692(6) 0.5729(4) 0.4845(6) 0.095(2) Uani 0.65 1 d . . P B 1
C23B C 1.0843(13) 0.5795(10) 0.7900(18) 0.093(6) Uani 0.45 1 d . . P B 2
C24B C 0.9949(11) 0.5879(8) 0.8007(14) 0.072(4) Uani 0.5 1 d . . P B 2
C21A C 0.9733(10) 0.5689(6) 0.5764(11) 0.055(3) Uani 0.6 1 d . . P B 1
C22A C 1.0602(12) 0.5519(8) 0.6479(15) 0.074(5) Uani 0.65 1 d . . P B 1


_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 N12 2.047(4) . ?
Co1 N2 2.032(4) 3_666 ?
Co1 N15 2.052(4) . ?
Co1 N9 2.028(4) . ?
Co1 N10 2.041(4) . ?
Co1 N13 2.061(4) . ?
Fe1 N3 1.981(4) . ?
Fe1 N8 1.991(4) . ?
Fe1 N6 1.980(4) . ?
Fe1 C12 1.896(5) . ?
Fe1 C2 1.885(5) . ?
Fe1 C1 1.918(5) . ?
Cl1 O3 1.423(5) . ?
Cl1 O1 1.410(5) . ?
Cl1 O4 1.423(6) . ?
Cl1 O2 1.397(6) . ?
N12 C18 1.308(6) . ?
N12 C19 1.415(6) . ?
F6 C26 1.332(8) . ?
N2 C2 1.163(6) . ?
N15 C36 1.336(6) . ?
N15 C32 1.360(7) . ?
N9 C12 1.155(6) . ?
N10 C17 1.357(6) . ?
N10 C13 1.340(6) . ?
F10 C30 1.340(7) . ?
O5A H5AA 0.8723 . ?
O5A H5AB 0.8705 . ?
N3 N4 1.358(6) . ?
N3 C3 1.341(6) . ?
N8 N7 1.354(5) . ?
N8 C11 1.338(6) . ?
N13 C25 1.412(6) . ?
N13 C31 1.313(6) . ?
N4 C5 1.348(7) . ?
N4 B1 1.531(8) . ?
N6 N5 1.360(6) . ?
N6 C8 1.326(6) . ?
F9 C29 1.325(8) . ?
N1 C1 1.148(6) . ?
N7 C9 1.352(6) . ?
N7 B1 1.549(8) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C18 1.327(6) . ?
C17 C18 1.486(6) . ?
C17 C16 1.374(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(7) . ?
C15 C14 1.368(7) . ?
N5 C6 1.353(7) . ?
N5 B1 1.539(8) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.316(7) . ?
F8 C28 1.342(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.393(7) . ?
F1 C20 1.311(9) . ?
C16 H16 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.379(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.387(8) . ?
F7 C27 1.318(8) . ?
C32 C31 1.476(7) . ?
C32 C33 1.384(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.368(8) . ?
C14 H14 0.9500 . ?
C25 C30 1.361(8) . ?
C25 C26 1.391(8) . ?
F2B C21B 1.23(3) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.400(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.358(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.370(9) . ?
C19 C20 1.416(10) . ?
C19 C24A 1.307(14) . ?
C19 C24B 1.57(2) . ?
C30 C29 1.398(8) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.366(9) . ?
C5 H5 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.398(10) . ?
C26 C27 1.369(9) . ?
C20 C21B 1.64(3) . ?
C20 C21A 1.325(14) . ?
C29 C28 1.370(11) . ?
F5A C24A 1.355(16) . ?
B1 H1 1.0000 . ?
F3B C22B 1.39(3) . ?
C34 H34 0.9500 . ?
C28 C27 1.361(11) . ?
F5B C24B 1.34(2) . ?
C21B C22B 1.42(4) . ?
C22B C23B 1.20(4) . ?
F4A C23A 1.317(17) . ?
C24A C23A 1.37(2) . ?
F4B C23B 1.40(3) . ?
C23A C22A 1.21(2) . ?
O5B H5BA 0.8698 . ?
O5B H5BB 0.8702 . ?
F3A C22A 1.376(16) . ?
F2A C21A 1.326(17) . ?
C23B C24B 1.37(2) . ?
C21A C22A 1.427(18) . ?

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
N12 Co1 N15 95.76(16) . . ?
N12 Co1 N13 95.94(15) . . ?
N2 Co1 N12 171.14(16) 3_666 . ?
N2 Co1 N15 90.75(16) 3_666 . ?
N2 Co1 N10 96.24(15) 3_666 . ?
N2 Co1 N13 91.26(15) 3_666 . ?
N15 Co1 N13 78.13(17) . . ?
N9 Co1 N12 88.07(16) . . ?
N9 Co1 N2 85.10(15) . 3_666 ?
N9 Co1 N15 97.78(17) . . ?
N9 Co1 N10 90.68(15) . . ?
N9 Co1 N13 174.51(16) . . ?
N10 Co1 N12 78.18(15) . . ?
N10 Co1 N15 169.47(17) . . ?
N10 Co1 N13 93.81(15) . . ?
N3 Fe1 N8 88.23(17) . . ?
N6 Fe1 N3 87.79(17) . . ?
N6 Fe1 N8 87.78(16) . . ?
C12 Fe1 N3 174.96(18) . . ?
C12 Fe1 N8 86.97(17) . . ?
C12 Fe1 N6 90.52(18) . . ?
C12 Fe1 C1 89.21(19) . . ?
C2 Fe1 N3 88.43(18) . . ?
C2 Fe1 N8 92.02(17) . . ?
C2 Fe1 N6 176.22(19) . . ?
C2 Fe1 C12 93.24(19) . . ?
C2 Fe1 C1 89.33(19) . . ?
C1 Fe1 N3 95.57(18) . . ?
C1 Fe1 N8 176.01(19) . . ?
C1 Fe1 N6 91.12(19) . . ?
O1 Cl1 O3 109.6(4) . . ?
O1 Cl1 O4 110.1(4) . . ?
O4 Cl1 O3 107.0(4) . . ?
O2 Cl1 O3 112.1(4) . . ?
O2 Cl1 O1 111.0(4) . . ?
O2 Cl1 O4 106.9(5) . . ?
C18 N12 Co1 116.8(3) . . ?
C18 N12 C19 119.4(4) . . ?
C19 N12 Co1 123.4(4) . . ?
C2 N2 Co1 146.6(4) . 3_666 ?
C36 N15 Co1 126.0(4) . . ?
C36 N15 C32 118.4(5) . . ?
C32 N15 Co1 115.6(3) . . ?
C12 N9 Co1 155.3(4) . . ?
C17 N10 Co1 116.2(3) . . ?
C13 N10 Co1 125.5(3) . . ?
C13 N10 C17 118.3(4) . . ?
H5AA O5A H5AB 104.4 . . ?
N4 N3 Fe1 119.8(3) . . ?
C3 N3 Fe1 133.0(4) . . ?
C3 N3 N4 106.5(4) . . ?
N7 N8 Fe1 120.4(3) . . ?
C11 N8 Fe1 132.3(3) . . ?
C11 N8 N7 107.4(4) . . ?
C25 N13 Co1 124.3(3) . . ?
C31 N13 Co1 116.8(4) . . ?
C31 N13 C25 118.2(5) . . ?
N3 N4 B1 118.9(4) . . ?
C5 N4 N3 108.9(5) . . ?
C5 N4 B1 131.7(5) . . ?
N5 N6 Fe1 119.5(3) . . ?
C8 N6 Fe1 133.2(4) . . ?
C8 N6 N5 107.3(4) . . ?
N8 N7 B1 118.0(4) . . ?
C9 N7 N8 109.3(4) . . ?
C9 N7 B1 132.7(5) . . ?
H11A N11 H11B 120.0 . . ?
C18 N11 H11A 120.0 . . ?
C18 N11 H11B 120.0 . . ?
N9 C12 Fe1 172.1(4) . . ?
N10 C17 C18 113.3(4) . . ?
N10 C17 C16 122.1(4) . . ?
C16 C17 C18 124.6(4) . . ?
N12 C18 N11 125.8(4) . . ?
N12 C18 C17 115.0(4) . . ?
N11 C18 C17 119.1(4) . . ?
N2 C2 Fe1 173.4(4) . . ?
N1 C1 Fe1 176.6(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(5) . . ?
N6 N5 B1 119.1(4) . . ?
C6 N5 N6 109.2(5) . . ?
C6 N5 B1 131.7(5) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N3 C3 H3 124.7 . . ?
N3 C3 C4 110.6(5) . . ?
C4 C3 H3 124.7 . . ?
N8 C11 H11 125.3 . . ?
N8 C11 C10 109.4(5) . . ?
C10 C11 H11 125.3 . . ?
C17 C16 C15 118.7(5) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N10 C13 H13 118.9 . . ?
N10 C13 C14 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
N15 C36 H36 119.1 . . ?
N15 C36 C35 121.9(6) . . ?
C35 C36 H36 119.1 . . ?
N15 C32 C31 114.1(5) . . ?
N15 C32 C33 122.5(5) . . ?
C33 C32 C31 123.4(6) . . ?
C11 C10 H10 127.1 . . ?
C9 C10 C11 105.7(5) . . ?
C9 C10 H10 127.1 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C30 C25 N13 121.9(5) . . ?
C30 C25 C26 117.4(5) . . ?
C26 C25 N13 120.4(5) . . ?
N13 C31 N14 126.2(5) . . ?
N13 C31 C32 115.0(5) . . ?
N14 C31 C32 118.8(5) . . ?
N7 C9 C10 108.3(5) . . ?
N7 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
N6 C8 H8 125.0 . . ?
N6 C8 C7 109.9(6) . . ?
C7 C8 H8 125.0 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.8(6) . . ?
C34 C35 H35 120.1 . . ?
C8 C7 H7 127.4 . . ?
C6 C7 C8 105.2(5) . . ?
C6 C7 H7 127.4 . . ?
N12 C19 C20 120.6(6) . . ?
N12 C19 C24B 111.6(7) . . ?
C20 C19 C24B 126.8(8) . . ?
C24A C19 N12 128.3(8) . . ?
C24A C19 C20 106.2(8) . . ?
F10 C30 C25 120.2(5) . . ?
F10 C30 C29 117.9(6) . . ?
C25 C30 C29 121.8(6) . . ?
N5 C6 C7 108.3(6) . . ?
N5 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
C3 C4 H4 127.7 . . ?
C5 C4 C3 104.6(5) . . ?
C5 C4 H4 127.7 . . ?
N4 C5 C4 109.4(5) . . ?
N4 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
C32 C33 H33 121.1 . . ?
C32 C33 C34 117.7(7) . . ?
C34 C33 H33 121.1 . . ?
F6 C26 C25 120.2(5) . . ?
F6 C26 C27 117.9(6) . . ?
C27 C26 C25 121.9(7) . . ?
F1 C20 C19 120.2(5) . . ?
F1 C20 C21B 140.2(13) . . ?
F1 C20 C21A 110.1(9) . . ?
C19 C20 C21B 99.4(13) . . ?
C21A C20 C19 129.4(10) . . ?
F9 C29 C30 119.9(8) . . ?
F9 C29 C28 121.7(7) . . ?
C28 C29 C30 118.4(7) . . ?
N4 B1 N7 106.6(4) . . ?
N4 B1 N5 107.2(5) . . ?
N4 B1 H1 111.8 . . ?
N7 B1 H1 111.8 . . ?
N5 B1 N7 107.2(5) . . ?
N5 B1 H1 111.8 . . ?
C35 C34 C33 119.6(6) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
F8 C28 C29 117.6(9) . . ?
F8 C28 C27 121.2(9) . . ?
C27 C28 C29 121.2(6) . . ?
F7 C27 C26 121.1(9) . . ?
F7 C27 C28 119.6(7) . . ?
C28 C27 C26 119.3(7) . . ?
F2B C21B C20 110(3) . . ?
F2B C21B C22B 122(3) . . ?
C22B C21B C20 127(2) . . ?
F3B C22B C21B 116(3) . . ?
C23B C22B F3B 120(3) . . ?
C23B C22B C21B 124(2) . . ?
C19 C24A F5A 112.7(11) . . ?
C19 C24A C23A 127.0(12) . . ?
F5A C24A C23A 119.8(12) . . ?
F4A C23A C24A 119.8(16) . . ?
C22A C23A F4A 119.3(16) . . ?
C22A C23A C24A 120.4(14) . . ?
H5BA O5B H5BB 104.5 . . ?
C22B C23B F4B 121(2) . . ?
C22B C23B C24B 121(3) . . ?
C24B C23B F4B 119(2) . . ?
F5B C24B C19 124.7(10) . . ?
F5B C24B C23B 116.1(18) . . ?
C23B C24B C19 119.2(18) . . ?
C20 C21A F2A 126.8(13) . . ?
C20 C21A C22A 112.1(14) . . ?
F2A C21A C22A 121.1(13) . . ?
C23A C22A F3A 122.8(15) . . ?
C23A C22A C21A 121.4(15) . . ?
F3A C22A C21A 114.8(16) . . ?

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 N12 C18 N11 -171.6(4) . . . . ?
Co1 N12 C18 C17 7.7(5) . . . . ?
Co1 N12 C19 C20 71.6(6) . . . . ?
Co1 N12 C19 C24A -80.1(13) . . . . ?
Co1 N12 C19 C24B -119.1(8) . . . . ?
Co1 N15 C36 C35 178.5(4) . . . . ?
Co1 N15 C32 C31 5.7(6) . . . . ?
Co1 N15 C32 C33 -175.4(4) . . . . ?
Co1 N10 C17 C18 -2.8(5) . . . . ?
Co1 N10 C17 C16 176.3(4) . . . . ?
Co1 N10 C13 C14 -176.5(4) . . . . ?
Co1 N13 C25 C30 88.7(6) . . . . ?
Co1 N13 C25 C26 -84.7(6) . . . . ?
Co1 N13 C31 N14 -175.1(5) . . . . ?
Co1 N13 C31 C32 4.2(6) . . . . ?
Fe1 N3 N4 C5 -171.0(3) . . . . ?
Fe1 N3 N4 B1 2.5(6) . . . . ?
Fe1 N3 C3 C4 169.7(4) . . . . ?
Fe1 N8 N7 C9 -179.1(3) . . . . ?
Fe1 N8 N7 B1 -0.7(6) . . . . ?
Fe1 N8 C11 C10 178.8(3) . . . . ?
Fe1 N6 N5 C6 -179.6(3) . . . . ?
Fe1 N6 N5 B1 0.6(6) . . . . ?
Fe1 N6 C8 C7 179.7(4) . . . . ?
N12 C19 C20 F1 10.2(9) . . . . ?
N12 C19 C20 C21B -174.1(9) . . . . ?
N12 C19 C20 C21A -176.6(9) . . . . ?
N12 C19 C24A F5A -16(2) . . . . ?
N12 C19 C24A C23A 172.7(16) . . . . ?
N12 C19 C24B F5B -2.4(18) . . . . ?
N12 C19 C24B C23B 177.6(14) . . . . ?
F6 C26 C27 F7 -2.4(9) . . . . ?
F6 C26 C27 C28 179.9(6) . . . . ?
N15 C36 C35 C34 -2.0(9) . . . . ?
N15 C32 C31 N13 -6.5(7) . . . . ?
N15 C32 C31 N14 172.9(5) . . . . ?
N15 C32 C33 C34 -4.2(9) . . . . ?
N10 C17 C18 N12 -3.2(6) . . . . ?
N10 C17 C18 N11 176.2(4) . . . . ?
N10 C17 C16 C15 1.3(7) . . . . ?
N10 C13 C14 C15 -0.5(8) . . . . ?
F10 C30 C29 F9 -0.6(9) . . . . ?
F10 C30 C29 C28 178.8(6) . . . . ?
N3 N4 C5 C4 -0.8(6) . . . . ?
N3 N4 B1 N7 -59.3(6) . . . . ?
N3 N4 B1 N5 55.2(6) . . . . ?
N3 C3 C4 C5 0.1(6) . . . . ?
N8 N7 C9 C10 0.2(6) . . . . ?
N8 N7 B1 N4 58.0(6) . . . . ?
N8 N7 B1 N5 -56.6(6) . . . . ?
N8 C11 C10 C9 -0.1(6) . . . . ?
N13 C25 C30 F10 7.6(9) . . . . ?
N13 C25 C30 C29 -174.2(5) . . . . ?
N13 C25 C26 F6 -6.1(8) . . . . ?
N13 C25 C26 C27 174.3(5) . . . . ?
N4 N3 C3 C4 -0.5(5) . . . . ?
N6 N5 C6 C7 -0.3(6) . . . . ?
N6 N5 B1 N4 -57.2(6) . . . . ?
N6 N5 B1 N7 57.0(6) . . . . ?
N6 C8 C7 C6 0.1(6) . . . . ?
F9 C29 C28 F8 0.6(10) . . . . ?
F9 C29 C28 C27 178.9(6) . . . . ?
N7 N8 C11 C10 0.2(5) . . . . ?
C17 N10 C13 C14 1.4(7) . . . . ?
C18 N12 C19 C20 -100.1(7) . . . . ?
C18 N12 C19 C24A 108.2(12) . . . . ?
C18 N12 C19 C24B 69.2(8) . . . . ?
C18 C17 C16 C15 -179.8(4) . . . . ?
N5 N6 C8 C7 -0.3(5) . . . . ?
F8 C28 C27 F7 1.1(11) . . . . ?
F8 C28 C27 C26 178.9(6) . . . . ?
C3 N3 N4 C5 0.8(5) . . . . ?
C3 N3 N4 B1 174.3(4) . . . . ?
C3 C4 C5 N4 0.4(6) . . . . ?
C11 N8 N7 C9 -0.3(6) . . . . ?
C11 N8 N7 B1 178.1(5) . . . . ?
C11 C10 C9 N7 -0.1(6) . . . . ?
F1 C20 C21B F2B -19(3) . . . . ?
F1 C20 C21B C22B 157(2) . . . . ?
F1 C20 C21A F2A 0.7(16) . . . . ?
F1 C20 C21A C22A -178.3(12) . . . . ?
C16 C17 C18 N12 177.7(4) . . . . ?
C16 C17 C18 N11 -2.9(7) . . . . ?
C16 C15 C14 C13 -0.1(8) . . . . ?
C13 N10 C17 C18 179.1(4) . . . . ?
C13 N10 C17 C16 -1.8(7) . . . . ?
C36 N15 C32 C31 -175.3(4) . . . . ?
C36 N15 C32 C33 3.7(8) . . . . ?
C36 C35 C34 C33 1.4(10) . . . . ?
C32 N15 C36 C35 -0.5(7) . . . . ?
C32 C33 C34 C35 1.5(10) . . . . ?
C14 C15 C16 C17 -0.3(8) . . . . ?
C25 N13 C31 N14 -4.2(8) . . . . ?
C25 N13 C31 C32 175.1(4) . . . . ?
C25 C30 C29 F9 -178.9(6) . . . . ?
C25 C30 C29 C28 0.5(10) . . . . ?
C25 C26 C27 F7 177.1(6) . . . . ?
C25 C26 C27 C28 -0.6(10) . . . . ?
F2B C21B C22B F3B 4(4) . . . . ?
F2B C21B C22B C23B -175(3) . . . . ?
C31 N13 C25 C30 -81.4(7) . . . . ?
C31 N13 C25 C26 105.1(6) . . . . ?
C31 C32 C33 C34 174.6(6) . . . . ?
C9 N7 B1 N4 -124.1(6) . . . . ?
C9 N7 B1 N5 121.4(6) . . . . ?
C8 N6 N5 C6 0.4(5) . . . . ?
C8 N6 N5 B1 -179.4(5) . . . . ?
C8 C7 C6 N5 0.1(6) . . . . ?
C19 N12 C18 N11 0.6(7) . . . . ?
C19 N12 C18 C17 -180.0(4) . . . . ?
C19 C20 C21B F2B 167.0(17) . . . . ?
C19 C20 C21B C22B -17(3) . . . . ?
C19 C20 C21A F2A -173.1(9) . . . . ?
C19 C20 C21A C22A 7.9(18) . . . . ?
C19 C24A C23A F4A 166.1(17) . . . . ?
C19 C24A C23A C22A -5(4) . . . . ?
C30 C25 C26 F6 -179.9(5) . . . . ?
C30 C25 C26 C27 0.6(9) . . . . ?
C30 C29 C28 F8 -178.9(6) . . . . ?
C30 C29 C28 C27 -0.5(10) . . . . ?
C6 N5 B1 N4 123.1(6) . . . . ?
C6 N5 B1 N7 -122.8(6) . . . . ?
C5 N4 B1 N7 112.5(6) . . . . ?
C5 N4 B1 N5 -133.0(6) . . . . ?
C33 C32 C31 N13 174.6(5) . . . . ?
C33 C32 C31 N14 -6.1(9) . . . . ?
C26 C25 C30 F10 -178.8(5) . . . . ?
C26 C25 C30 C29 -0.5(9) . . . . ?
C20 C19 C24A F5A -170.5(11) . . . . ?
C20 C19 C24A C23A 18(2) . . . . ?
C20 C19 C24B F5B 166.1(12) . . . . ?
C20 C19 C24B C23B -14(2) . . . . ?
C20 C21B C22B F3B -172(2) . . . . ?
C20 C21B C22B C23B 9(5) . . . . ?
C20 C21A C22A C23A 8(3) . . . . ?
C20 C21A C22A F3A 176.4(10) . . . . ?
C29 C28 C27 F7 -177.2(6) . . . . ?
C29 C28 C27 C26 0.6(11) . . . . ?
F5A C24A C23A F4A -5(3) . . . . ?
F5A C24A C23A C22A -176.7(19) . . . . ?
B1 N4 C5 C4 -173.2(5) . . . . ?
B1 N7 C9 C10 -177.9(6) . . . . ?
B1 N5 C6 C7 179.4(5) . . . . ?
F3B C22B C23B F4B 5(4) . . . . ?
F3B C22B C23B C24B -178(2) . . . . ?
C21B C22B C23B F4B -176(2) . . . . ?
C21B C22B C23B C24B 0(4) . . . . ?
C22B C23B C24B C19 1(3) . . . . ?
C22B C23B C24B F5B -179(2) . . . . ?
F4A C23A C22A F3A 11(3) . . . . ?
F4A C23A C22A C21A 178.7(18) . . . . ?
C24A C19 C20 F1 167.4(10) . . . . ?
C24A C19 C20 C21A -19.4(14) . . . . ?
C24A C23A C22A F3A -177.0(17) . . . . ?
C24A C23A C22A C21A -10(3) . . . . ?
F4B C23B C24B C19 177.5(13) . . . . ?
F4B C23B C24B F5B -2(3) . . . . ?
F2A C21A C22A C23A -170.9(17) . . . . ?
F2A C21A C22A F3A -3(2) . . . . ?
C24B C19 C20 F1 -157.4(9) . . . . ?
C24B C19 C20 C21B 18.3(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2H2O_140K_1H
_database_code_depnum_ccdc_archive 'CCDC 2321117'
loop_
_audit_author_name
_audit_author_address
'Jyoti yadav'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 B Co F10 Fe N15, Cl O4, H2 O'
_chemical_formula_sum            'C36 H24 B Cl Co F10 Fe N15 O5'
_chemical_formula_weight         1097.74
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.586(3)
_cell_length_b                   21.940(4)
_cell_length_c                   14.537(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.634(5)
_cell_angle_gamma                90
_cell_volume                     4433.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6353
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0899 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.9026.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56912
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.029
_diffrn_reflns_theta_max         25.029
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                5819
_reflns_number_total             7810
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         7810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.063
_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)+(0.0609P)²+10.0219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O5A(0.75) H5AA(0.75) H5AB(0.75) F9A(0.3) F6B(0.5) F8A(0.4)
 F6A(0.5) F7B(0.6) C26B(0.5) C28A(0.4) F7A(0.4) C27A(0.4) O5B(0.25) H5BA(0.25)
 H5BB(0.25) F8B(0.6) C28B(0.6) C27B(0.6) F9B(0.7) C26A(0.5)
3.a Free rotating group:
 O5A(H5AA,H5AB), O5B(H5BA,H5BB)
3.b Ternary CH refined with riding coordinates:
 B1(H1)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C34(H34), C8(H8), C24(H24), C33(H33), C7(H7), C36(H36), C35(H35),
 C11(H11), C6(H6), C9(H9), C10(H10), C23(H23), C4(H4), C5(H5), C21(H21),
 C22(H22)
3.d X=CH2 refined with riding coordinates:
 N14(H14A,H14B), N11(H11A,H11B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.71383(4) 0.47612(3) 0.71806(4) 0.02803(17) Uani 1 1 d . . . . .
Fe1 Fe 0.50604(5) 0.36735(3) 0.44112(4) 0.03102(18) Uani 1 1 d . . . . .
Cl1 Cl 1.01171(12) 0.27068(7) 0.59328(12) 0.0626(4) Uani 1 1 d . . . . .
N13 N 0.8158(3) 0.41154(18) 0.7352(3) 0.0341(9) Uani 1 1 d . . . . .
F5 F 0.8614(3) 0.42159(16) 0.9724(3) 0.0736(10) Uani 1 1 d . . . . .
F1 F 0.6312(3) 0.57838(18) 0.9021(2) 0.0697(10) Uani 1 1 d . . . . .
N12 N 0.7928(3) 0.54254(18) 0.6837(3) 0.0403(10) Uani 1 1 d . . . . .
O5A O 0.8313(3) 0.18847(18) 0.8312(3) 0.0280(9) Uani 0.75 1 d . . P A 1
H5AA H 0.777333 0.169389 0.824181 0.042 Uiso 0.75 1 d G . P A 1
H5AB H 0.863367 0.190595 0.892238 0.042 Uiso 0.75 1 d G . P A 1
N9 N 0.6538(3) 0.44467(17) 0.5857(3) 0.0320(8) Uani 1 1 d . . . . .
N2 N 0.3989(3) 0.46821(17) 0.3091(3) 0.0336(9) Uani 1 1 d . . . . .
N10 N 0.7730(3) 0.51503(18) 0.8490(3) 0.0372(9) Uani 1 1 d . . . . .
F2 F 0.5733(3) 0.5443(2) 1.0534(3) 0.0928(14) Uani 1 1 d . . . . .
N15 N 0.6542(3) 0.40807(17) 0.7717(3) 0.0339(9) Uani 1 1 d . . . . .
N6 N 0.4265(3) 0.38050(17) 0.5299(3) 0.0336(9) Uani 1 1 d . . . . .
N3 N 0.4025(3) 0.31298(18) 0.3633(3) 0.0357(9) Uani 1 1 d . . . . .
N8 N 0.5615(3) 0.29499(18) 0.5202(3) 0.0372(9) Uani 1 1 d . . . . .
N5 N 0.3815(3) 0.33300(18) 0.5579(3) 0.0401(10) Uani 1 1 d . . . . .
N4 N 0.3590(3) 0.27330(18) 0.4086(3) 0.0419(10) Uani 1 1 d . . . . .
O2 O 1.0179(3) 0.2691(2) 0.6930(3) 0.0679(12) Uani 1 1 d . . . . .
N1 N 0.6448(3) 0.3503(2) 0.3209(3) 0.0434(10) Uani 1 1 d . . . . .
F3 F 0.6600(4) 0.4496(2) 1.1656(3) 0.1136(18) Uani 1 1 d . . . . .
C12 C 0.5995(3) 0.4170(2) 0.5255(3) 0.0303(10) Uani 1 1 d . . . . .
N14 N 0.8456(3) 0.30725(19) 0.7646(3) 0.0420(10) Uani 1 1 d . . . . .
H14A H 0.899840 0.308655 0.749913 0.050 Uiso 1 1 calc R . . . .
H14B H 0.825722 0.272528 0.782132 0.050 Uiso 1 1 calc R . . . .
C31 C 0.7940(3) 0.3573(2) 0.7602(3) 0.0332(10) Uani 1 1 d . . . . .
F4 F 0.8072(4) 0.38994(19) 1.1261(3) 0.1058(16) Uani 1 1 d . . . . .
N7 N 0.5026(3) 0.25546(19) 0.5482(3) 0.0445(10) Uani 1 1 d . . . . .
C2 C 0.4449(3) 0.4317(2) 0.3619(3) 0.0300(10) Uani 1 1 d . . . . .
F10 F 0.8214(3) 0.4074(2) 0.5446(3) 0.0992(16) Uani 1 1 d . . . . .
C32 C 0.7022(3) 0.3544(2) 0.7848(3) 0.0320(10) Uani 1 1 d . . . . .
C3 C 0.3527(4) 0.3113(2) 0.2692(3) 0.0398(11) Uani 1 1 d . . . . .
H3 H 0.367389 0.334540 0.220359 0.048 Uiso 1 1 calc R . . . .
C34 C 0.5804(4) 0.3069(3) 0.8378(3) 0.0426(12) Uani 1 1 d . . . . .
H34 H 0.554695 0.272097 0.860130 0.051 Uiso 1 1 calc R . . . .
F9A F 1.0173(13) 0.4517(8) 0.5414(14) 0.086(5) Uani 0.3 1 d . . P B 1
N11 N 0.8688(4) 0.5965(2) 0.9266(3) 0.0574(13) Uani 1 1 d . . . . .
H11A H 0.858712 0.588671 0.982144 0.069 Uiso 1 1 calc R . . . .
H11B H 0.905612 0.627298 0.921678 0.069 Uiso 1 1 calc R . . . .
C8 C 0.4089(3) 0.4299(2) 0.5752(3) 0.0352(10) Uani 1 1 d . . . . .
H8 H 0.432446 0.469619 0.569335 0.042 Uiso 1 1 calc R . . . .
C24 C 0.7973(4) 0.5548(3) 0.5944(4) 0.0487(14) Uani 1 1 d . . . . .
H24 H 0.759445 0.531415 0.541404 0.058 Uiso 1 1 calc R . . . .
C33 C 0.6668(3) 0.3031(2) 0.8168(3) 0.0377(11) Uani 1 1 d . . . . .
H33 H 0.701092 0.265654 0.824265 0.045 Uiso 1 1 calc R . . . .
C1 C 0.5898(3) 0.3561(2) 0.3636(3) 0.0359(11) Uani 1 1 d . . . . .
C7 C 0.3512(4) 0.4147(2) 0.6320(3) 0.0410(12) Uani 1 1 d . . . . .
H7 H 0.327894 0.441297 0.671444 0.049 Uiso 1 1 calc R . . . .
C13 C 0.7467(4) 0.5008(2) 0.9329(3) 0.0425(12) Uani 1 1 d . . . . .
C36 C 0.5710(3) 0.4115(2) 0.7921(3) 0.0386(11) Uani 1 1 d . . . . .
H36 H 0.537248 0.449093 0.783046 0.046 Uiso 1 1 calc R . . . .
C20 C 0.8459(4) 0.5767(2) 0.7588(4) 0.0415(12) Uani 1 1 d . . . . .
C19 C 0.8288(4) 0.5619(2) 0.8508(4) 0.0408(12) Uani 1 1 d . . . . .
C35 C 0.5325(4) 0.3616(2) 0.8261(3) 0.0416(12) Uani 1 1 d . . . . .
H35 H 0.473665 0.365192 0.841065 0.050 Uiso 1 1 calc R . . . .
C11 C 0.6508(4) 0.2737(2) 0.5560(3) 0.0433(12) Uani 1 1 d . . . . .
H11 H 0.706797 0.292230 0.548172 0.052 Uiso 1 1 calc R . . . .
C6 C 0.3350(4) 0.3534(3) 0.6192(4) 0.0447(13) Uani 1 1 d . . . . .
H6 H 0.297417 0.329289 0.648521 0.054 Uiso 1 1 calc R . . . .
C9 C 0.5556(5) 0.2102(2) 0.6013(4) 0.0538(15) Uani 1 1 d . . . . .
H9 H 0.531844 0.177325 0.629978 0.065 Uiso 1 1 calc R . . . .
C10 C 0.6495(5) 0.2200(2) 0.6067(4) 0.0550(16) Uani 1 1 d . . . . .
H10 H 0.703119 0.195209 0.638534 0.066 Uiso 1 1 calc R . . . .
C23 C 0.8556(5) 0.6004(3) 0.5781(5) 0.0630(18) Uani 1 1 d . . . . .
H23 H 0.856668 0.608710 0.514229 0.076 Uiso 1 1 calc R . . . .
C4 C 0.2762(4) 0.2706(2) 0.2535(4) 0.0482(13) Uani 1 1 d . . . . .
H4 H 0.229826 0.260765 0.193814 0.058 Uiso 1 1 calc R . . . .
O1 O 1.0220(5) 0.2111(3) 0.5585(4) 0.117(2) Uani 1 1 d . . . . .
O3 O 0.9201(4) 0.2949(3) 0.5401(4) 0.0979(17) Uani 1 1 d . . . . .
C14 C 0.6737(4) 0.5302(3) 0.9551(4) 0.0504(13) Uani 1 1 d . . . . .
F6B F 0.9855(5) 0.4554(4) 0.8558(5) 0.064(2) Uani 0.5 1 d . . P B 1
C25 C 0.9010(4) 0.4198(3) 0.7101(4) 0.0520(15) Uani 1 1 d . . . . .
O4 O 1.0876(4) 0.3075(3) 0.5823(5) 0.114(2) Uani 1 1 d . . . . .
C18 C 0.7900(4) 0.4519(3) 0.9912(4) 0.0524(14) Uani 1 1 d . . . . .
C5 C 0.2825(4) 0.2480(2) 0.3427(4) 0.0488(13) Uani 1 1 d . . . . .
H5 H 0.239867 0.219048 0.356181 0.059 Uiso 1 1 calc R . . . .
C15 C 0.6439(5) 0.5132(3) 1.0329(4) 0.0642(18) Uani 1 1 d . . . . .
C21 C 0.9082(5) 0.6216(3) 0.7475(5) 0.0667(18) Uani 1 1 d . . . . .
H21 H 0.947424 0.643695 0.801242 0.080 Uiso 1 1 calc R . . . .
F8A F 1.1725(10) 0.4453(7) 0.6854(14) 0.119(6) Uani 0.4 1 d . . P B 2
B1 B 0.3941(5) 0.2691(3) 0.5191(4) 0.0471(15) Uani 1 1 d . . . . .
H1 H 0.358313 0.237241 0.543587 0.056 Uiso 1 1 calc R . . . .
C16 C 0.6880(6) 0.4651(4) 1.0889(4) 0.071(2) Uani 1 1 d . . . . .
C30 C 0.9001(5) 0.4204(3) 0.6127(5) 0.0586(17) Uani 1 1 d . . . . .
C22 C 0.9113(5) 0.6334(3) 0.6528(6) 0.072(2) Uani 1 1 d . . . . .
H22 H 0.952370 0.664291 0.641810 0.086 Uiso 1 1 calc R . . . .
C17 C 0.7610(6) 0.4348(3) 1.0692(4) 0.0679(19) Uani 1 1 d . . . . .
C29 C 0.9829(7) 0.4323(4) 0.5885(9) 0.091(3) Uani 1 1 d . . . . .
F6A F 0.9920(5) 0.4017(6) 0.8879(6) 0.098(3) Uani 0.5 1 d . . P B 2
F7B F 1.1439(5) 0.4709(6) 0.8014(8) 0.148(5) Uani 0.6 1 d . . P B 1
C26B C 0.9807(11) 0.4466(7) 0.7608(10) 0.048(3) Uani 0.5 1 d . . P B 1
C28A C 1.0851(15) 0.4361(10) 0.693(2) 0.063(6) Uani 0.4 1 d . . P B 2
F7A F 1.1626(7) 0.4147(7) 0.8676(10) 0.108(4) Uani 0.4 1 d . . P B 2
C27A C 1.0797(13) 0.4229(10) 0.784(2) 0.074(6) Uani 0.4 1 d . . P B 2
O5B O 1.0967(9) 0.3282(6) 0.8860(9) 0.033(3) Uani 0.25 1 d . . P C 2
H5BA H 1.083807 0.298312 0.919504 0.049 Uiso 0.25 1 d G . P C 2
H5BB H 1.073707 0.316332 0.826291 0.049 Uiso 0.25 1 d G . P C 2
F8B F 1.1331(6) 0.4626(4) 0.6115(7) 0.091(3) Uani 0.6 1 d . . P B 1
C28B C 1.0530(11) 0.4487(8) 0.6403(10) 0.059(4) Uani 0.6 1 d . . P B 1
C27B C 1.0617(10) 0.4567(7) 0.7335(12) 0.068(4) Uani 0.6 1 d . . P B 1
F9B F 0.9698(5) 0.4273(4) 0.4851(5) 0.084(2) Uani 0.7 1 d . . P B 2
C26A C 0.9911(11) 0.4154(9) 0.7957(13) 0.065(4) Uani 0.5 1 d . . 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 N13 2.014(4) . ?
Co1 N12 2.012(4) . ?
Co1 N9 1.981(4) . ?
Co1 N2 1.989(4) 3_666 ?
Co1 N10 2.025(4) . ?
Co1 N15 2.001(4) . ?
Fe1 N6 2.001(4) . ?
Fe1 N3 1.987(4) . ?
Fe1 N8 1.983(4) . ?
Fe1 C12 1.881(5) . ?
Fe1 C2 1.869(5) . ?
Fe1 C1 1.913(5) . ?
Cl1 O2 1.425(4) . ?
Cl1 O1 1.426(5) . ?
Cl1 O3 1.428(5) . ?
Cl1 O4 1.417(5) . ?
N13 C31 1.312(6) . ?
N13 C25 1.410(6) . ?
F5 C18 1.332(7) . ?
F1 C14 1.344(6) . ?
N12 C24 1.346(6) . ?
N12 C20 1.358(7) . ?
O5A H5AA 0.8692 . ?
O5A H5AB 0.8702 . ?
N9 C12 1.158(6) . ?
N2 C2 1.170(6) . ?
N10 C13 1.420(6) . ?
N10 C19 1.307(6) . ?
F2 C15 1.341(7) . ?
N15 C32 1.352(6) . ?
N15 C36 1.336(6) . ?
N6 N5 1.358(5) . ?
N6 C8 1.332(6) . ?
N3 N4 1.360(5) . ?
N3 C3 1.340(6) . ?
N8 N7 1.367(6) . ?
N8 C11 1.333(6) . ?
N5 C6 1.349(6) . ?
N5 B1 1.544(7) . ?
N4 C5 1.351(7) . ?
N4 B1 1.533(7) . ?
N1 C1 1.160(6) . ?
F3 C16 1.343(7) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.321(6) . ?
C31 C32 1.488(6) . ?
F4 C17 1.330(8) . ?
N7 C9 1.348(6) . ?
N7 B1 1.538(8) . ?
F10 C30 1.301(8) . ?
C32 C33 1.378(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.387(7) . ?
C34 C35 1.372(7) . ?
F9A C29 1.055(14) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C19 1.319(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.387(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(8) . ?
C33 H33 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.370(7) . ?
C13 C14 1.364(7) . ?
C13 C18 1.395(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(7) . ?
C20 C19 1.470(7) . ?
C20 C21 1.383(7) . ?
C35 H35 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.392(8) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.365(9) . ?
C10 H10 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.352(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(8) . ?
C14 C15 1.381(8) . ?
F6B C26B 1.375(16) . ?
C25 C30 1.411(9) . ?
C25 C26B 1.312(15) . ?
C25 C26A 1.514(19) . ?
C18 C17 1.376(8) . ?
C5 H5 0.9500 . ?
C15 C16 1.368(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.414(9) . ?
F8A C28A 1.33(2) . ?
B1 H1 1.0000 . ?
C16 C17 1.358(10) . ?
C30 C29 1.381(9) . ?
C22 H22 0.9500 . ?
C29 C28A 1.78(3) . ?
C29 C28B 1.129(15) . ?
C29 F9B 1.461(13) . ?
F6A C26A 1.37(2) . ?
F7B C27B 1.339(15) . ?
C26B C27B 1.37(2) . ?
C28A C27A 1.38(4) . ?
F7A C27A 1.44(3) . ?
C27A C26A 1.36(2) . ?
O5B H5BA 0.8702 . ?
O5B H5BB 0.8698 . ?
F8B C28B 1.390(18) . ?
C28B C27B 1.33(2) . ?

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
N13 Co1 N10 95.27(15) . . ?
N12 Co1 N13 94.80(15) . . ?
N12 Co1 N10 79.35(17) . . ?
N9 Co1 N13 88.17(15) . . ?
N9 Co1 N12 97.41(17) . . ?
N9 Co1 N2 85.71(15) . 3_666 ?
N9 Co1 N10 175.45(16) . . ?
N9 Co1 N15 90.12(15) . . ?
N2 Co1 N13 172.45(16) 3_666 . ?
N2 Co1 N12 90.37(16) 3_666 . ?
N2 Co1 N10 91.08(15) 3_666 . ?
N2 Co1 N15 96.03(15) 3_666 . ?
N15 Co1 N13 79.55(15) . . ?
N15 Co1 N12 170.47(17) . . ?
N15 Co1 N10 93.43(15) . . ?
N3 Fe1 N6 87.98(16) . . ?
N8 Fe1 N6 87.45(15) . . ?
N8 Fe1 N3 87.47(16) . . ?
C12 Fe1 N6 86.76(17) . . ?
C12 Fe1 N3 174.20(17) . . ?
C12 Fe1 N8 89.87(17) . . ?
C12 Fe1 C1 89.56(19) . . ?
C2 Fe1 N6 91.57(17) . . ?
C2 Fe1 N3 87.94(17) . . ?
C2 Fe1 N8 175.33(18) . . ?
C2 Fe1 C12 94.64(19) . . ?
C2 Fe1 C1 90.24(19) . . ?
C1 Fe1 N6 176.02(18) . . ?
C1 Fe1 N3 95.64(18) . . ?
C1 Fe1 N8 91.03(18) . . ?
O2 Cl1 O1 110.9(3) . . ?
O2 Cl1 O3 108.7(3) . . ?
O1 Cl1 O3 109.3(4) . . ?
O4 Cl1 O2 108.5(4) . . ?
O4 Cl1 O1 108.2(4) . . ?
O4 Cl1 O3 111.2(4) . . ?
C31 N13 Co1 116.2(3) . . ?
C31 N13 C25 119.7(4) . . ?
C25 N13 Co1 123.6(3) . . ?
C24 N12 Co1 125.6(4) . . ?
C24 N12 C20 118.9(5) . . ?
C20 N12 Co1 115.5(3) . . ?
H5AA O5A H5AB 109.5 . . ?
C12 N9 Co1 156.5(3) . . ?
C2 N2 Co1 145.8(3) . 3_666 ?
C13 N10 Co1 124.4(3) . . ?
C19 N10 Co1 115.9(3) . . ?
C19 N10 C13 119.0(4) . . ?
C32 N15 Co1 115.9(3) . . ?
C36 N15 Co1 125.2(3) . . ?
C36 N15 C32 118.9(4) . . ?
N5 N6 Fe1 120.7(3) . . ?
C8 N6 Fe1 132.2(3) . . ?
C8 N6 N5 107.1(4) . . ?
N4 N3 Fe1 119.6(3) . . ?
C3 N3 Fe1 132.9(3) . . ?
C3 N3 N4 106.8(4) . . ?
N7 N8 Fe1 119.9(3) . . ?
C11 N8 Fe1 133.3(4) . . ?
C11 N8 N7 106.8(4) . . ?
N6 N5 B1 117.7(4) . . ?
C6 N5 N6 109.2(4) . . ?
C6 N5 B1 133.0(4) . . ?
N3 N4 B1 119.3(4) . . ?
C5 N4 N3 109.0(4) . . ?
C5 N4 B1 131.3(5) . . ?
N9 C12 Fe1 172.3(4) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N13 C31 N14 125.8(4) . . ?
N13 C31 C32 114.5(4) . . ?
N14 C31 C32 119.7(4) . . ?
N8 N7 B1 118.8(4) . . ?
C9 N7 N8 109.5(5) . . ?
C9 N7 B1 131.7(5) . . ?
N2 C2 Fe1 173.3(4) . . ?
N15 C32 C31 113.3(4) . . ?
N15 C32 C33 121.9(4) . . ?
C33 C32 C31 124.8(4) . . ?
N3 C3 H3 124.9 . . ?
N3 C3 C4 110.1(5) . . ?
C4 C3 H3 124.9 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C35 C34 C33 119.2(5) . . ?
H11A N11 H11B 120.0 . . ?
C19 N11 H11A 120.0 . . ?
C19 N11 H11B 120.0 . . ?
N6 C8 H8 125.0 . . ?
N6 C8 C7 110.0(4) . . ?
C7 C8 H8 125.0 . . ?
N12 C24 H24 119.2 . . ?
N12 C24 C23 121.5(6) . . ?
C23 C24 H24 119.2 . . ?
C32 C33 C34 118.9(5) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
N1 C1 Fe1 176.2(4) . . ?
C8 C7 H7 127.3 . . ?
C6 C7 C8 105.4(4) . . ?
C6 C7 H7 127.3 . . ?
C14 C13 N10 122.2(5) . . ?
C14 C13 C18 117.5(5) . . ?
C18 C13 N10 120.0(5) . . ?
N15 C36 H36 119.1 . . ?
N15 C36 C35 121.9(5) . . ?
C35 C36 H36 119.1 . . ?
N12 C20 C19 113.4(4) . . ?
N12 C20 C21 122.2(5) . . ?
C21 C20 C19 124.4(5) . . ?
N10 C19 N11 125.8(5) . . ?
N10 C19 C20 115.6(5) . . ?
N11 C19 C20 118.6(5) . . ?
C34 C35 C36 119.2(4) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N8 C11 H11 125.2 . . ?
N8 C11 C10 109.6(5) . . ?
C10 C11 H11 125.2 . . ?
N5 C6 C7 108.3(4) . . ?
N5 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
N7 C9 H9 126.0 . . ?
N7 C9 C10 108.0(5) . . ?
C10 C9 H9 126.0 . . ?
C11 C10 H10 127.0 . . ?
C9 C10 C11 106.1(5) . . ?
C9 C10 H10 127.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23 120.0 . . ?
C3 C4 H4 127.5 . . ?
C5 C4 C3 104.9(5) . . ?
C5 C4 H4 127.5 . . ?
F1 C14 C13 119.6(5) . . ?
F1 C14 C15 118.5(5) . . ?
C13 C14 C15 121.9(6) . . ?
N13 C25 C30 121.4(5) . . ?
N13 C25 C26A 113.1(7) . . ?
C30 C25 C26A 124.5(7) . . ?
C26B C25 N13 127.8(8) . . ?
C26B C25 C30 107.2(8) . . ?
F5 C18 C13 119.8(5) . . ?
F5 C18 C17 119.2(6) . . ?
C17 C18 C13 121.0(6) . . ?
N4 C5 C4 109.1(5) . . ?
N4 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
F2 C15 C14 119.8(7) . . ?
F2 C15 C16 121.0(6) . . ?
C16 C15 C14 119.2(6) . . ?
C20 C21 H21 121.3 . . ?
C20 C21 C22 117.5(7) . . ?
C22 C21 H21 121.3 . . ?
N5 B1 H1 111.8 . . ?
N4 B1 N5 106.8(4) . . ?
N4 B1 N7 106.9(4) . . ?
N4 B1 H1 111.8 . . ?
N7 B1 N5 107.6(5) . . ?
N7 B1 H1 111.8 . . ?
F3 C16 C15 118.9(8) . . ?
F3 C16 C17 120.4(7) . . ?
C17 C16 C15 120.7(6) . . ?
F10 C30 C25 119.9(5) . . ?
F10 C30 C29 119.1(7) . . ?
C29 C30 C25 121.0(8) . . ?
C23 C22 C21 119.7(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
F4 C17 C18 119.3(7) . . ?
F4 C17 C16 120.9(6) . . ?
C16 C17 C18 119.8(6) . . ?
F9A C29 C30 150.1(15) . . ?
F9A C29 C28B 78.0(16) . . ?
C30 C29 C28A 111.2(9) . . ?
C30 C29 F9B 113.4(9) . . ?
C28B C29 C30 125.1(13) . . ?
F9B C29 C28A 134.2(9) . . ?
C25 C26B F6B 113.2(11) . . ?
C25 C26B C27B 127.1(13) . . ?
C27B C26B F6B 118.8(12) . . ?
F8A C28A C29 121(2) . . ?
F8A C28A C27A 117(2) . . ?
C27A C28A C29 122.2(14) . . ?
C28A C27A F7A 123.7(16) . . ?
C26A C27A C28A 118(2) . . ?
C26A C27A F7A 118(2) . . ?
H5BA O5B H5BB 104.5 . . ?
C29 C28B F8B 122.9(13) . . ?
C29 C28B C27B 120.5(16) . . ?
C27B C28B F8B 116.6(13) . . ?
F7B C27B C26B 118.8(15) . . ?
C28B C27B F7B 124.6(15) . . ?
C28B C27B C26B 116.6(12) . . ?
F6A C26A C25 124.6(10) . . ?
C27A C26A C25 120.8(18) . . ?
C27A C26A F6A 114.6(18) . . ?

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 N13 C31 N14 171.9(4) . . . . ?
Co1 N13 C31 C32 -7.9(5) . . . . ?
Co1 N13 C25 C30 -73.5(6) . . . . ?
Co1 N13 C25 C26B 82.1(11) . . . . ?
Co1 N13 C25 C26A 117.5(9) . . . . ?
Co1 N12 C24 C23 -178.3(4) . . . . ?
Co1 N12 C20 C19 -5.2(5) . . . . ?
Co1 N12 C20 C21 176.0(4) . . . . ?
Co1 N10 C13 C14 -88.3(6) . . . . ?
Co1 N10 C13 C18 86.0(5) . . . . ?
Co1 N10 C19 N11 174.9(4) . . . . ?
Co1 N10 C19 C20 -4.3(6) . . . . ?
Co1 N15 C32 C31 2.6(5) . . . . ?
Co1 N15 C32 C33 -176.8(3) . . . . ?
Co1 N15 C36 C35 177.7(3) . . . . ?
Fe1 N6 N5 C6 178.4(3) . . . . ?
Fe1 N6 N5 B1 0.1(5) . . . . ?
Fe1 N6 C8 C7 -177.8(3) . . . . ?
Fe1 N3 N4 C5 171.0(3) . . . . ?
Fe1 N3 N4 B1 -3.0(5) . . . . ?
Fe1 N3 C3 C4 -169.7(3) . . . . ?
Fe1 N8 N7 C9 -179.7(3) . . . . ?
Fe1 N8 N7 B1 -1.3(5) . . . . ?
Fe1 N8 C11 C10 -179.6(3) . . . . ?
N13 C31 C32 N15 3.5(5) . . . . ?
N13 C31 C32 C33 -177.2(4) . . . . ?
N13 C25 C30 F10 -6.8(9) . . . . ?
N13 C25 C30 C29 176.0(6) . . . . ?
N13 C25 C26B F6B 14.6(18) . . . . ?
N13 C25 C26B C27B -176.9(13) . . . . ?
N13 C25 C26A F6A 3(2) . . . . ?
N13 C25 C26A C27A -179.2(14) . . . . ?
F5 C18 C17 F4 2.6(8) . . . . ?
F5 C18 C17 C16 -179.6(5) . . . . ?
F1 C14 C15 F2 0.7(8) . . . . ?
F1 C14 C15 C16 -178.4(5) . . . . ?
N12 C24 C23 C22 1.2(8) . . . . ?
N12 C20 C19 N10 6.2(6) . . . . ?
N12 C20 C19 N11 -173.0(5) . . . . ?
N12 C20 C21 C22 3.3(8) . . . . ?
N10 C13 C14 F1 -7.1(8) . . . . ?
N10 C13 C14 C15 175.2(5) . . . . ?
N10 C13 C18 F5 5.2(8) . . . . ?
N10 C13 C18 C17 -175.6(5) . . . . ?
F2 C15 C16 F3 -0.4(9) . . . . ?
F2 C15 C16 C17 -178.3(6) . . . . ?
N15 C32 C33 C34 -1.2(7) . . . . ?
N15 C36 C35 C34 -1.0(7) . . . . ?
N6 N5 C6 C7 -0.8(6) . . . . ?
N6 N5 B1 N4 -57.4(6) . . . . ?
N6 N5 B1 N7 57.0(5) . . . . ?
N6 C8 C7 C6 0.3(6) . . . . ?
N3 N4 C5 C4 0.6(6) . . . . ?
N3 N4 B1 N5 59.7(6) . . . . ?
N3 N4 B1 N7 -55.2(6) . . . . ?
N3 C3 C4 C5 0.1(6) . . . . ?
N8 N7 C9 C10 -0.8(6) . . . . ?
N8 N7 B1 N5 -56.8(5) . . . . ?
N8 N7 B1 N4 57.6(6) . . . . ?
N8 C11 C10 C9 -0.9(6) . . . . ?
N5 N6 C8 C7 -0.7(5) . . . . ?
N4 N3 C3 C4 0.3(5) . . . . ?
F3 C16 C17 F4 -1.1(9) . . . . ?
F3 C16 C17 C18 -178.9(5) . . . . ?
N14 C31 C32 N15 -176.3(4) . . . . ?
N14 C31 C32 C33 3.0(7) . . . . ?
C31 N13 C25 C30 97.7(6) . . . . ?
C31 N13 C25 C26B -106.6(11) . . . . ?
C31 N13 C25 C26A -71.2(9) . . . . ?
C31 C32 C33 C34 179.5(4) . . . . ?
N7 N8 C11 C10 0.4(5) . . . . ?
N7 C9 C10 C11 1.1(6) . . . . ?
F10 C30 C29 F9A 38(3) . . . . ?
F10 C30 C29 C28A -170.0(9) . . . . ?
F10 C30 C29 C28B 173.5(12) . . . . ?
F10 C30 C29 F9B -0.9(9) . . . . ?
C32 N15 C36 C35 -0.1(7) . . . . ?
C3 N3 N4 C5 -0.6(5) . . . . ?
C3 N3 N4 B1 -174.6(4) . . . . ?
C3 C4 C5 N4 -0.4(6) . . . . ?
F9A C29 C28B F8B -18.0(17) . . . . ?
F9A C29 C28B C27B 160.7(19) . . . . ?
C8 N6 N5 C6 0.9(5) . . . . ?
C8 N6 N5 B1 -177.3(4) . . . . ?
C8 C7 C6 N5 0.3(6) . . . . ?
C24 N12 C20 C19 175.5(4) . . . . ?
C24 N12 C20 C21 -3.3(7) . . . . ?
C24 C23 C22 C21 -1.2(9) . . . . ?
C33 C34 C35 C36 0.9(7) . . . . ?
C13 N10 C19 N11 4.2(8) . . . . ?
C13 N10 C19 C20 -175.0(4) . . . . ?
C13 C14 C15 F2 178.4(5) . . . . ?
C13 C14 C15 C16 -0.7(9) . . . . ?
C13 C18 C17 F4 -176.6(5) . . . . ?
C13 C18 C17 C16 1.2(9) . . . . ?
C36 N15 C32 C31 -179.4(4) . . . . ?
C36 N15 C32 C33 1.2(6) . . . . ?
C20 N12 C24 C23 1.0(7) . . . . ?
C20 C21 C22 C23 -1.0(9) . . . . ?
C19 N10 C13 C14 81.6(6) . . . . ?
C19 N10 C13 C18 -104.2(6) . . . . ?
C19 C20 C21 C22 -175.4(5) . . . . ?
C35 C34 C33 C32 0.1(7) . . . . ?
C11 N8 N7 C9 0.3(5) . . . . ?
C11 N8 N7 B1 178.7(4) . . . . ?
C6 N5 B1 N4 124.8(6) . . . . ?
C6 N5 B1 N7 -120.8(6) . . . . ?
C9 N7 B1 N5 121.3(6) . . . . ?
C9 N7 B1 N4 -124.3(5) . . . . ?
C14 C13 C18 F5 179.8(5) . . . . ?
C14 C13 C18 C17 -1.1(8) . . . . ?
C14 C15 C16 F3 178.7(5) . . . . ?
C14 C15 C16 C17 0.7(9) . . . . ?
F6B C26B C27B F7B 4(2) . . . . ?
F6B C26B C27B C28B -178.8(14) . . . . ?
C25 N13 C31 N14 0.0(7) . . . . ?
C25 N13 C31 C32 -179.8(4) . . . . ?
C25 C30 C29 F9A -145(3) . . . . ?
C25 C30 C29 C28A 7.3(11) . . . . ?
C25 C30 C29 C28B -9.2(15) . . . . ?
C25 C30 C29 F9B 176.4(6) . . . . ?
C25 C26B C27B F7B -163.9(14) . . . . ?
C25 C26B C27B C28B 13(3) . . . . ?
C18 C13 C14 F1 178.5(5) . . . . ?
C18 C13 C14 C15 0.8(8) . . . . ?
C5 N4 B1 N5 -112.7(6) . . . . ?
C5 N4 B1 N7 132.3(5) . . . . ?
C15 C16 C17 F4 176.7(6) . . . . ?
C15 C16 C17 C18 -1.0(10) . . . . ?
C21 C20 C19 N10 -175.0(5) . . . . ?
C21 C20 C19 N11 5.8(8) . . . . ?
F8A C28A C27A F7A -5(3) . . . . ?
F8A C28A C27A C26A 177.7(18) . . . . ?
B1 N5 C6 C7 177.1(5) . . . . ?
B1 N4 C5 C4 173.6(5) . . . . ?
B1 N7 C9 C10 -179.1(5) . . . . ?
C30 C25 C26B F6B 173.0(10) . . . . ?
C30 C25 C26B C27B -18.5(19) . . . . ?
C30 C25 C26A F6A -165.3(13) . . . . ?
C30 C25 C26A C27A 12(2) . . . . ?
C30 C29 C28A F8A 178.0(16) . . . . ?
C30 C29 C28A C27A 5(2) . . . . ?
C30 C29 C28B F8B -177.0(10) . . . . ?
C30 C29 C28B C27B 2(2) . . . . ?
C29 C28A C27A F7A 168.3(15) . . . . ?
C29 C28A C27A C26A -9(3) . . . . ?
C29 C28B C27B F7B 174.1(16) . . . . ?
C29 C28B C27B C26B -3(3) . . . . ?
C26B C25 C30 F10 -166.8(9) . . . . ?
C26B C25 C30 C29 15.9(11) . . . . ?
C28A C27A C26A C25 1(3) . . . . ?
C28A C27A C26A F6A 179.2(19) . . . . ?
F7A C27A C26A C25 -176.5(14) . . . . ?
F7A C27A C26A F6A 1(3) . . . . ?
F8B C28B C27B F7B -7(3) . . . . ?
F8B C28B C27B C26B 175.9(14) . . . . ?
F9B C29 C28A F8A 12(3) . . . . ?
F9B C29 C28A C27A -160.5(17) . . . . ?
C26A C25 C30 F10 160.9(10) . . . . ?
C26A C25 C30 C29 -16.4(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2H2O_120K_2H
_database_code_depnum_ccdc_archive 'CCDC 2321124'
loop_
_audit_author_name
_audit_author_address
'Jyoti yadav'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 B Co F10 Fe N15, Cl O4, H2 O'
_chemical_formula_sum            'C36 H24 B Cl Co F10 Fe N15 O5'
_chemical_formula_weight         1097.74
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.608(3)
_cell_length_b                   21.690(4)
_cell_length_c                   14.447(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.574(4)
_cell_angle_gamma                90
_cell_volume                     4363.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2664
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      20.93
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.8690.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1688
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50279
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.288
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.977
_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                4707
_reflns_number_total             7765
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.098
_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     673
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.053
_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)+(0.0574P)²+15.4422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O5A(0.75) H5AA(0.75) H5AB(0.75) F5B(0.5) F3B(0.7) F4A(0.45)
 O5B(0.25) H5BA(0.25) H5BB(0.25) F4B(0.55) F3A(0.3) F5A(0.5)
3.a Free rotating group:
 O5A(H5AA,H5AB), O5B(H5BA,H5BB)
3.b Ternary CH refined with riding coordinates:
 B1(H1)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C3(H3), C13(H13), C15(H15), C10(H10), C8(H8), C36(H36),
 C16(H16), C6(H6), C7(H7), C4(H4), C5(H5), C35(H35), C9(H9), C33(H33), C34(H34)
3.d X=CH2 refined with riding coordinates:
 N11(H11A,H11B), N14(H14A,H14B)
;
_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 0.71242(6) 0.52506(4) 0.71819(6) 0.0296(2) Uani 1 1 d . . . . .
Fe1 Fe 0.50471(6) 0.63117(5) 0.44086(6) 0.0317(3) Uani 1 1 d . . . . .
Cl1 Cl 1.01034(14) 0.73114(10) 0.59349(15) 0.0538(5) Uani 1 1 d . . . . .
F10 F 0.6293(3) 0.4245(2) 0.9027(3) 0.0608(13) Uani 1 1 d . . . . .
F6 F 0.8612(3) 0.5826(2) 0.9719(3) 0.0610(13) Uani 1 1 d . . . . .
F1 F 0.8193(3) 0.5942(3) 0.5430(3) 0.0715(16) Uani 1 1 d . . . . .
O5A O 0.8297(3) 0.8125(2) 0.8321(4) 0.0198(11) Uani 0.75 1 d . . P . .
H5AA H 0.775184 0.830925 0.825032 0.030 Uiso 0.75 1 d G . P . .
H5AB H 0.861432 0.817409 0.893081 0.030 Uiso 0.75 1 d G . P . .
N12 N 0.8128(3) 0.5881(3) 0.7343(4) 0.0312(13) Uani 1 1 d . . . . .
F9 F 0.5749(4) 0.4585(3) 1.0568(4) 0.0796(17) Uani 1 1 d . . . . .
N8 N 0.4255(4) 0.6179(3) 0.5302(4) 0.0323(13) Uani 1 1 d . . . . .
O3 O 1.0197(3) 0.7320(3) 0.6956(4) 0.0575(15) Uani 1 1 d . . . . .
N10 N 0.6527(4) 0.5917(3) 0.7702(4) 0.0325(13) Uani 1 1 d . . . . .
N15 N 0.7873(4) 0.4604(3) 0.6814(4) 0.0350(13) Uani 1 1 d . . . . .
N13 N 0.7708(4) 0.4884(3) 0.8475(4) 0.0340(13) Uani 1 1 d . . . . .
N9 N 0.6536(4) 0.5556(3) 0.5896(4) 0.0321(13) Uani 1 1 d . . . . .
F7 F 0.8102(4) 0.6130(3) 1.1292(4) 0.0854(17) Uani 1 1 d . . . . .
N3 N 0.4007(4) 0.6865(3) 0.3618(4) 0.0339(13) Uani 1 1 d . . . . .
N6 N 0.5589(4) 0.7048(3) 0.5203(4) 0.0373(14) Uani 1 1 d . . . . .
F2 F 0.9770(4) 0.5685(3) 0.4942(5) 0.098(2) Uani 1 1 d . . . . .
N5 N 0.4994(4) 0.7447(3) 0.5481(4) 0.0424(15) Uani 1 1 d . . . . .
F8 F 0.6643(4) 0.5527(3) 1.1711(3) 0.0881(18) Uani 1 1 d . . . . .
N2 N 0.3961(4) 0.5310(3) 0.3065(4) 0.0313(12) Uani 1 1 d . . . . .
N11 N 0.8437(4) 0.6937(3) 0.7642(4) 0.0390(14) Uani 1 1 d . . . . .
H11A H 0.898289 0.692070 0.750284 0.047 Uiso 1 1 calc R . . . .
H11B H 0.823892 0.728953 0.781623 0.047 Uiso 1 1 calc R . . . .
N7 N 0.3793(4) 0.6656(3) 0.5583(4) 0.0387(14) Uani 1 1 d . . . . .
N4 N 0.3571(4) 0.7265(3) 0.4079(4) 0.0401(14) Uani 1 1 d . . . . .
N1 N 0.6452(4) 0.6493(3) 0.3227(4) 0.0394(14) Uani 1 1 d . . . . .
O1 O 0.9173(4) 0.7076(3) 0.5403(4) 0.0732(18) Uani 1 1 d . . . . .
O2 O 1.0208(5) 0.7921(3) 0.5595(5) 0.085(2) Uani 1 1 d . . . . .
C11 C 0.4079(4) 0.5683(3) 0.5767(4) 0.0321(15) Uani 1 1 d . . . . .
H11 H 0.431266 0.528042 0.571464 0.039 Uiso 1 1 calc R . . . .
N14 N 0.8680(4) 0.4065(3) 0.9268(4) 0.0525(17) Uani 1 1 d . . . . .
H14A H 0.858666 0.414660 0.982909 0.063 Uiso 1 1 calc R . . . .
H14B H 0.904812 0.375310 0.921752 0.063 Uiso 1 1 calc R . . . .
C18 C 0.7920(4) 0.6438(3) 0.7592(4) 0.0324(16) Uani 1 1 d . . . . .
C17 C 0.7003(4) 0.6463(3) 0.7845(5) 0.0311(15) Uani 1 1 d . . . . .
C12 C 0.5984(4) 0.5826(3) 0.5274(4) 0.0282(15) Uani 1 1 d . . . . .
O4 O 1.0833(5) 0.6929(3) 0.5785(5) 0.088(2) Uani 1 1 d . . . . .
C14 C 0.5315(5) 0.6375(3) 0.8255(5) 0.0378(17) Uani 1 1 d . . . . .
H14 H 0.472548 0.633610 0.840010 0.045 Uiso 1 1 calc R . . . .
C3 C 0.3516(5) 0.6885(3) 0.2676(5) 0.0375(17) Uani 1 1 d . . . . .
H3 H 0.367155 0.665611 0.218267 0.045 Uiso 1 1 calc R . . . .
C25 C 0.7447(5) 0.5035(3) 0.9319(5) 0.0385(17) Uani 1 1 d . . . . .
C2 C 0.4437(4) 0.5668(3) 0.3616(4) 0.0310(15) Uani 1 1 d . . . . .
C13 C 0.5695(4) 0.5872(3) 0.7912(5) 0.0358(17) Uani 1 1 d . . . . .
H13 H 0.536341 0.548986 0.782458 0.043 Uiso 1 1 calc R . . . .
C15 C 0.5784(5) 0.6930(4) 0.8385(5) 0.0385(17) Uani 1 1 d . . . . .
H15 H 0.552530 0.727784 0.861925 0.046 Uiso 1 1 calc R . . . .
F5B F 0.9859(14) 0.5481(9) 0.8579(14) 0.067(5) Uani 0.5 1 d . . P A 2
C1 C 0.5896(5) 0.6431(3) 0.3641(5) 0.0349(16) Uani 1 1 d . . . . .
C10 C 0.3502(5) 0.5842(4) 0.6341(5) 0.0406(18) Uani 1 1 d . . . . .
H10 H 0.326487 0.557538 0.673702 0.049 Uiso 1 1 calc R . . . .
C8 C 0.6480(5) 0.7269(3) 0.5575(5) 0.0414(18) Uani 1 1 d . . . . .
H8 H 0.704174 0.708319 0.549952 0.050 Uiso 1 1 calc R . . . .
C32 C 0.8428(5) 0.4254(3) 0.7568(5) 0.0381(17) Uani 1 1 d . . . . .
C31 C 0.8272(5) 0.4406(3) 0.8507(5) 0.0363(16) Uani 1 1 d . . . . .
C36 C 0.7918(5) 0.4483(4) 0.5920(5) 0.0416(18) Uani 1 1 d . . . . .
H36 H 0.753563 0.471811 0.538907 0.050 Uiso 1 1 calc R . . . .
C16 C 0.6645(5) 0.6974(3) 0.8168(5) 0.0367(17) Uani 1 1 d . . . . .
H16 H 0.698222 0.735403 0.824391 0.044 Uiso 1 1 calc R . . . .
F3B F 1.1348(10) 0.5383(7) 0.6214(9) 0.081(4) Uani 0.7 1 d . . P B 1
C6 C 0.5526(6) 0.7903(3) 0.6025(5) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.528382 0.823375 0.631441 0.057 Uiso 1 1 calc R . . . .
C19 C 0.8976(5) 0.5799(3) 0.7092(5) 0.0413(18) Uani 1 1 d . . . . .
C7 C 0.6465(6) 0.7809(4) 0.6089(5) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.699746 0.806020 0.641637 0.058 Uiso 1 1 calc R . . . .
C30 C 0.6725(5) 0.4731(4) 0.9561(5) 0.0458(19) Uani 1 1 d . . . . .
C4 C 0.2745(5) 0.7289(3) 0.2518(5) 0.0440(19) Uani 1 1 d . . . . .
H4 H 0.228434 0.738764 0.191595 0.053 Uiso 1 1 calc R . . . .
C5 C 0.2792(5) 0.7512(4) 0.3411(5) 0.0448(19) Uani 1 1 d . . . . .
H5 H 0.235233 0.779411 0.354621 0.054 Uiso 1 1 calc R . . . .
C35 C 0.8504(5) 0.4026(4) 0.5746(6) 0.0455(19) Uani 1 1 d . . . . .
H35 H 0.851008 0.394656 0.510125 0.055 Uiso 1 1 calc R . . . .
C20 C 0.8979(5) 0.5803(4) 0.6125(6) 0.046(2) Uani 1 1 d . . . . .
C9 C 0.3350(5) 0.6459(4) 0.6217(5) 0.0419(18) Uani 1 1 d . . . . .
H9 H 0.299212 0.670774 0.652578 0.050 Uiso 1 1 calc R . . . .
C29 C 0.6450(6) 0.4903(4) 1.0357(5) 0.052(2) Uani 1 1 d . . . . .
C26 C 0.7895(5) 0.5520(4) 0.9920(5) 0.0473(19) Uani 1 1 d . . . . .
C27 C 0.7621(7) 0.5685(4) 1.0707(5) 0.054(2) Uani 1 1 d . . . . .
C33 C 0.9044(6) 0.3807(4) 0.7438(7) 0.056(2) Uani 1 1 d . . . . .
H33 H 0.944232 0.358287 0.797442 0.067 Uiso 1 1 calc R . . . .
C21 C 0.9799(7) 0.5679(4) 0.5882(8) 0.064(3) Uani 1 1 d . . . . .
C28 C 0.6899(7) 0.5377(4) 1.0923(6) 0.059(2) Uani 1 1 d . . . . .
F4A F 1.1587(12) 0.5702(12) 0.8512(15) 0.127(9) Uani 0.45 1 d . . P C 1
C34 C 0.9067(6) 0.3692(4) 0.6488(6) 0.057(2) Uani 1 1 d . . . . .
H34 H 0.947574 0.338070 0.637004 0.068 Uiso 1 1 calc R . . . .
C24 C 0.9820(6) 0.5657(6) 0.7756(7) 0.086(4) Uani 1 1 d . . . . .
B1 B 0.3919(6) 0.7302(4) 0.5179(6) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.355770 0.762316 0.542357 0.055 Uiso 1 1 calc R . . . .
C22 C 1.0622(7) 0.5540(5) 0.6579(10) 0.083(4) Uani 1 1 d . . . . .
C23 C 1.0660(6) 0.5558(6) 0.7515(9) 0.103(5) Uani 1 1 d . . . . .
O5B O 1.0932(10) 0.6701(7) 0.8854(10) 0.016(3) Uani 0.25 1 d . . P . .
H5BA H 1.126821 0.702760 0.908716 0.024 Uiso 0.25 1 d G . P . .
H5BB H 1.038507 0.676068 0.896313 0.024 Uiso 0.25 1 d G . P . .
F4B F 1.1406(10) 0.5284(8) 0.8059(11) 0.098(5) Uani 0.55 1 d . . P C 2
F3A F 1.165(2) 0.5543(19) 0.673(3) 0.097(12) Uani 0.3 1 d . . P B 2
F5A F 0.9874(12) 0.5826(10) 0.8818(12) 0.095(8) Uani 0.5 1 d . . P A 1


_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 N12 1.966(5) . ?
Co1 N10 1.952(6) . ?
Co1 N15 1.949(6) . ?
Co1 N13 1.971(5) . ?
Co1 N9 1.914(6) . ?
Co1 N2 1.944(6) 3_666 ?
Fe1 N8 1.997(5) . ?
Fe1 N3 2.001(5) . ?
Fe1 N6 1.986(6) . ?
Fe1 C12 1.874(7) . ?
Fe1 C2 1.853(7) . ?
Fe1 C1 1.914(7) . ?
Cl1 O3 1.440(5) . ?
Cl1 O1 1.438(6) . ?
Cl1 O2 1.435(6) . ?
Cl1 O4 1.418(6) . ?
F10 C30 1.347(9) . ?
F6 C26 1.342(9) . ?
F1 C20 1.312(9) . ?
O5A H5AA 0.8697 . ?
O5A H5AB 0.8696 . ?
N12 C18 1.322(8) . ?
N12 C19 1.404(8) . ?
F9 C29 1.344(9) . ?
N8 N7 1.363(7) . ?
N8 C11 1.334(8) . ?
N10 C17 1.357(8) . ?
N10 C13 1.342(8) . ?
N15 C32 1.373(9) . ?
N15 C36 1.339(8) . ?
N13 C25 1.422(8) . ?
N13 C31 1.315(9) . ?
N9 C12 1.168(8) . ?
F7 C27 1.335(9) . ?
N3 N4 1.363(7) . ?
N3 C3 1.334(8) . ?
N6 N5 1.370(8) . ?
N6 C8 1.337(8) . ?
F2 C21 1.345(10) . ?
N5 C6 1.353(9) . ?
N5 B1 1.531(11) . ?
F8 C28 1.341(9) . ?
N2 C2 1.178(8) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C18 1.310(8) . ?
N7 C9 1.341(8) . ?
N7 B1 1.549(11) . ?
N4 C5 1.360(9) . ?
N4 B1 1.518(10) . ?
N1 C1 1.152(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(9) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.310(9) . ?
C18 C17 1.493(9) . ?
C17 C16 1.366(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.382(9) . ?
C14 C15 1.369(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(10) . ?
C25 C30 1.374(10) . ?
C25 C26 1.396(10) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(9) . ?
F5B C24 1.23(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.360(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(10) . ?
C32 C31 1.481(9) . ?
C32 C33 1.374(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.381(10) . ?
C16 H16 0.9500 . ?
F3B C22 1.362(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(11) . ?
C19 C20 1.398(10) . ?
C19 C24 1.349(11) . ?
C7 H7 0.9500 . ?
C30 C29 1.379(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(10) . ?
C5 H5 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.349(11) . ?
C20 C21 1.373(11) . ?
C9 H9 0.9500 . ?
C29 C28 1.353(12) . ?
C26 C27 1.363(11) . ?
C27 C28 1.362(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.405(11) . ?
C21 C22 1.349(14) . ?
F4A C23 1.68(2) . ?
C34 H34 0.9500 . ?
C24 C23 1.390(12) . ?
C24 F5A 1.56(2) . ?
B1 H1 1.0000 . ?
C22 C23 1.338(15) . ?
C22 F3A 1.45(3) . ?
C23 F4B 1.280(16) . ?
O5B H5BA 0.8700 . ?
O5B H5BB 0.8701 . ?

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
N12 Co1 N13 94.3(2) . . ?
N10 Co1 N12 81.0(2) . . ?
N10 Co1 N13 92.9(2) . . ?
N15 Co1 N12 94.2(2) . . ?
N15 Co1 N10 172.3(2) . . ?
N15 Co1 N13 81.4(2) . . ?
N9 Co1 N12 88.5(2) . . ?
N9 Co1 N10 89.7(2) . . ?
N9 Co1 N15 96.2(2) . . ?
N9 Co1 N13 176.4(2) . . ?
N9 Co1 N2 86.3(2) . 3_666 ?
N2 Co1 N12 173.9(2) 3_666 . ?
N2 Co1 N10 95.7(2) 3_666 . ?
N2 Co1 N15 89.6(2) 3_666 . ?
N2 Co1 N13 91.0(2) 3_666 . ?
N8 Fe1 N3 88.1(2) . . ?
N6 Fe1 N8 87.1(2) . . ?
N6 Fe1 N3 87.1(2) . . ?
C12 Fe1 N8 86.4(2) . . ?
C12 Fe1 N3 173.4(2) . . ?
C12 Fe1 N6 89.0(2) . . ?
C12 Fe1 C1 89.5(3) . . ?
C2 Fe1 N8 91.5(2) . . ?
C2 Fe1 N3 87.6(3) . . ?
C2 Fe1 N6 174.6(3) . . ?
C2 Fe1 C12 96.1(3) . . ?
C2 Fe1 C1 91.1(3) . . ?
C1 Fe1 N8 175.4(2) . . ?
C1 Fe1 N3 95.8(3) . . ?
C1 Fe1 N6 90.7(3) . . ?
O1 Cl1 O3 109.5(3) . . ?
O2 Cl1 O3 110.6(4) . . ?
O2 Cl1 O1 109.0(4) . . ?
O4 Cl1 O3 108.7(4) . . ?
O4 Cl1 O1 110.1(4) . . ?
O4 Cl1 O2 108.9(4) . . ?
H5AA O5A H5AB 104.5 . . ?
C18 N12 Co1 116.3(4) . . ?
C18 N12 C19 118.6(6) . . ?
C19 N12 Co1 124.5(5) . . ?
N7 N8 Fe1 121.3(4) . . ?
C11 N8 Fe1 132.8(5) . . ?
C11 N8 N7 105.9(5) . . ?
C17 N10 Co1 115.9(4) . . ?
C13 N10 Co1 125.1(5) . . ?
C13 N10 C17 119.0(6) . . ?
C32 N15 Co1 115.3(4) . . ?
C36 N15 Co1 126.8(5) . . ?
C36 N15 C32 117.9(6) . . ?
C25 N13 Co1 124.7(4) . . ?
C31 N13 Co1 116.0(4) . . ?
C31 N13 C25 118.5(6) . . ?
C12 N9 Co1 157.5(5) . . ?
N4 N3 Fe1 119.3(4) . . ?
C3 N3 Fe1 133.1(5) . . ?
C3 N3 N4 106.9(5) . . ?
N5 N6 Fe1 120.0(4) . . ?
C8 N6 Fe1 133.6(5) . . ?
C8 N6 N5 106.4(6) . . ?
N6 N5 B1 118.3(6) . . ?
C6 N5 N6 109.2(6) . . ?
C6 N5 B1 132.4(7) . . ?
C2 N2 Co1 145.0(5) . 3_666 ?
H11A N11 H11B 120.0 . . ?
C18 N11 H11A 120.0 . . ?
C18 N11 H11B 120.0 . . ?
N8 N7 B1 116.7(6) . . ?
C9 N7 N8 110.3(6) . . ?
C9 N7 B1 132.9(6) . . ?
N3 N4 B1 119.2(6) . . ?
C5 N4 N3 108.6(6) . . ?
C5 N4 B1 131.7(6) . . ?
N8 C11 H11 124.9 . . ?
N8 C11 C10 110.2(6) . . ?
C10 C11 H11 124.9 . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N12 C18 C17 113.3(6) . . ?
N11 C18 N12 126.6(6) . . ?
N11 C18 C17 120.1(6) . . ?
N10 C17 C18 112.8(6) . . ?
N10 C17 C16 121.9(6) . . ?
C16 C17 C18 125.2(6) . . ?
N9 C12 Fe1 172.2(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.3(6) . . ?
N3 C3 H3 124.9 . . ?
N3 C3 C4 110.3(6) . . ?
C4 C3 H3 124.9 . . ?
C30 C25 N13 122.2(6) . . ?
C30 C25 C26 117.0(7) . . ?
C26 C25 N13 120.7(7) . . ?
N2 C2 Fe1 171.9(6) . . ?
N10 C13 C14 120.9(6) . . ?
N10 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(7) . . ?
C16 C15 H15 120.7 . . ?
N1 C1 Fe1 175.9(6) . . ?
C11 C10 H10 127.2 . . ?
C9 C10 C11 105.6(6) . . ?
C9 C10 H10 127.2 . . ?
N6 C8 H8 124.9 . . ?
N6 C8 C7 110.3(7) . . ?
C7 C8 H8 124.9 . . ?
N15 C32 C31 112.7(6) . . ?
N15 C32 C33 122.4(7) . . ?
C33 C32 C31 124.8(7) . . ?
N13 C31 C32 114.3(6) . . ?
N14 C31 N13 126.7(6) . . ?
N14 C31 C32 119.0(7) . . ?
N15 C36 H36 119.0 . . ?
N15 C36 C35 122.0(7) . . ?
C35 C36 H36 119.0 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N5 C6 H6 125.7 . . ?
N5 C6 C7 108.6(7) . . ?
C7 C6 H6 125.7 . . ?
C20 C19 N12 121.7(6) . . ?
C24 C19 N12 122.3(7) . . ?
C24 C19 C20 115.7(7) . . ?
C8 C7 H7 127.3 . . ?
C6 C7 C8 105.5(7) . . ?
C6 C7 H7 127.3 . . ?
F10 C30 C25 119.5(6) . . ?
F10 C30 C29 119.0(7) . . ?
C25 C30 C29 121.5(8) . . ?
C3 C4 H4 127.4 . . ?
C5 C4 C3 105.2(6) . . ?
C5 C4 H4 127.4 . . ?
N4 C5 H5 125.5 . . ?
C4 C5 N4 109.0(7) . . ?
C4 C5 H5 125.5 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(7) . . ?
C34 C35 H35 119.9 . . ?
F1 C20 C19 120.1(6) . . ?
F1 C20 C21 118.5(8) . . ?
C21 C20 C19 121.4(8) . . ?
N7 C9 C10 108.0(6) . . ?
N7 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
F9 C29 C30 119.0(8) . . ?
F9 C29 C28 121.0(8) . . ?
C28 C29 C30 119.9(8) . . ?
F6 C26 C25 119.2(7) . . ?
F6 C26 C27 119.7(7) . . ?
C27 C26 C25 121.1(8) . . ?
F7 C27 C26 119.1(9) . . ?
F7 C27 C28 120.5(8) . . ?
C28 C27 C26 120.3(8) . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 117.9(8) . . ?
C34 C33 H33 121.0 . . ?
F2 C21 C20 119.5(9) . . ?
F2 C21 C22 120.3(8) . . ?
C22 C21 C20 120.1(9) . . ?
F8 C28 C29 119.3(9) . . ?
F8 C28 C27 120.5(9) . . ?
C29 C28 C27 120.1(8) . . ?
C35 C34 C33 119.5(8) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
F5B C24 C19 121.5(12) . . ?
F5B C24 C23 114.0(12) . . ?
C19 C24 C23 123.0(9) . . ?
C19 C24 F5A 114.2(9) . . ?
C23 C24 F5A 119.8(11) . . ?
N5 B1 N7 107.9(6) . . ?
N5 B1 H1 111.2 . . ?
N7 B1 H1 111.2 . . ?
N4 B1 N5 107.4(6) . . ?
N4 B1 N7 107.8(6) . . ?
N4 B1 H1 111.2 . . ?
C21 C22 F3B 112.9(11) . . ?
C21 C22 F3A 139.3(18) . . ?
C23 C22 F3B 126.8(11) . . ?
C23 C22 C21 120.3(8) . . ?
C23 C22 F3A 97.2(17) . . ?
C24 C23 F4A 107.5(12) . . ?
C22 C23 F4A 130.5(11) . . ?
C22 C23 C24 119.2(9) . . ?
F4B C23 C24 124.8(12) . . ?
F4B C23 C22 112.0(12) . . ?
H5BA O5B H5BB 104.5 . . ?

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 N12 C18 N11 -172.7(5) . . . . ?
Co1 N12 C18 C17 8.3(7) . . . . ?
Co1 N12 C19 C20 74.8(8) . . . . ?
Co1 N12 C19 C24 -99.2(9) . . . . ?
Co1 N10 C17 C18 -1.4(7) . . . . ?
Co1 N10 C17 C16 177.3(5) . . . . ?
Co1 N10 C13 C14 -178.3(5) . . . . ?
Co1 N15 C32 C31 5.3(7) . . . . ?
Co1 N15 C32 C33 -175.6(6) . . . . ?
Co1 N15 C36 C35 177.4(5) . . . . ?
Co1 N13 C25 C30 88.8(8) . . . . ?
Co1 N13 C25 C26 -88.5(7) . . . . ?
Co1 N13 C31 N14 -174.9(6) . . . . ?
Co1 N13 C31 C32 4.2(7) . . . . ?
Fe1 N8 N7 C9 -177.0(4) . . . . ?
Fe1 N8 N7 B1 -0.3(7) . . . . ?
Fe1 N8 C11 C10 177.5(5) . . . . ?
Fe1 N3 N4 C5 -169.8(4) . . . . ?
Fe1 N3 N4 B1 2.9(8) . . . . ?
Fe1 N3 C3 C4 169.0(5) . . . . ?
Fe1 N6 N5 C6 179.0(4) . . . . ?
Fe1 N6 N5 B1 1.2(8) . . . . ?
Fe1 N6 C8 C7 -179.7(5) . . . . ?
F10 C30 C29 F9 -0.9(10) . . . . ?
F10 C30 C29 C28 177.6(7) . . . . ?
F6 C26 C27 F7 -3.1(11) . . . . ?
F6 C26 C27 C28 -179.6(7) . . . . ?
F1 C20 C21 F2 -1.8(12) . . . . ?
F1 C20 C21 C22 179.4(8) . . . . ?
N12 C18 C17 N10 -4.5(8) . . . . ?
N12 C18 C17 C16 176.8(6) . . . . ?
N12 C19 C20 F1 6.3(11) . . . . ?
N12 C19 C20 C21 -175.3(7) . . . . ?
N12 C19 C24 F5B 13.7(19) . . . . ?
N12 C19 C24 C23 178.2(10) . . . . ?
N12 C19 C24 F5A -21.4(16) . . . . ?
F9 C29 C28 F8 0.4(11) . . . . ?
F9 C29 C28 C27 178.6(7) . . . . ?
N8 N7 C9 C10 -1.4(8) . . . . ?
N8 N7 B1 N5 -57.6(8) . . . . ?
N8 N7 B1 N4 58.1(8) . . . . ?
N8 C11 C10 C9 -1.0(8) . . . . ?
N10 C17 C16 C15 1.9(10) . . . . ?
N15 C32 C31 N13 -6.2(8) . . . . ?
N15 C32 C31 N14 173.0(6) . . . . ?
N15 C32 C33 C34 -2.8(11) . . . . ?
N15 C36 C35 C34 -1.2(11) . . . . ?
N13 C25 C30 F10 5.0(10) . . . . ?
N13 C25 C30 C29 -176.8(6) . . . . ?
N13 C25 C26 F6 -3.3(10) . . . . ?
N13 C25 C26 C27 177.1(7) . . . . ?
F7 C27 C28 F8 1.9(12) . . . . ?
F7 C27 C28 C29 -176.3(7) . . . . ?
N3 N4 C5 C4 -2.1(8) . . . . ?
N3 N4 B1 N5 55.9(8) . . . . ?
N3 N4 B1 N7 -60.1(8) . . . . ?
N3 C3 C4 C5 0.0(8) . . . . ?
N6 N5 C6 C7 1.1(8) . . . . ?
N6 N5 B1 N7 57.6(8) . . . . ?
N6 N5 B1 N4 -58.4(8) . . . . ?
N6 C8 C7 C6 0.8(8) . . . . ?
F2 C21 C22 F3B -3.5(15) . . . . ?
F2 C21 C22 C23 177.3(10) . . . . ?
F2 C21 C22 F3A 23(3) . . . . ?
N5 N6 C8 C7 -0.2(7) . . . . ?
N5 C6 C7 C8 -1.2(8) . . . . ?
N11 C18 C17 N10 176.4(5) . . . . ?
N11 C18 C17 C16 -2.2(10) . . . . ?
N7 N8 C11 C10 0.2(7) . . . . ?
N4 N3 C3 C4 -1.2(8) . . . . ?
C11 N8 N7 C9 0.7(7) . . . . ?
C11 N8 N7 B1 177.3(6) . . . . ?
C11 C10 C9 N7 1.4(8) . . . . ?
C18 N12 C19 C20 -96.5(8) . . . . ?
C18 N12 C19 C24 89.5(10) . . . . ?
C18 C17 C16 C15 -179.5(6) . . . . ?
C17 N10 C13 C14 1.1(9) . . . . ?
C14 C15 C16 C17 -0.8(10) . . . . ?
C3 N3 N4 C5 2.1(7) . . . . ?
C3 N3 N4 B1 174.8(6) . . . . ?
C3 C4 C5 N4 1.3(8) . . . . ?
C25 N13 C31 N14 -4.5(10) . . . . ?
C25 N13 C31 C32 174.7(6) . . . . ?
C25 C30 C29 F9 -179.0(7) . . . . ?
C25 C30 C29 C28 -0.6(11) . . . . ?
C25 C26 C27 F7 176.4(7) . . . . ?
C25 C26 C27 C28 0.0(12) . . . . ?
C13 N10 C17 C18 179.2(5) . . . . ?
C13 N10 C17 C16 -2.1(9) . . . . ?
C13 C14 C15 C16 -0.1(10) . . . . ?
C15 C14 C13 N10 0.0(10) . . . . ?
F5B C24 C23 C22 158.7(14) . . . . ?
F5B C24 C23 F4B 3(2) . . . . ?
C8 N6 N5 C6 -0.6(7) . . . . ?
C8 N6 N5 B1 -178.4(6) . . . . ?
C32 N15 C36 C35 -0.5(10) . . . . ?
C32 C33 C34 C35 1.1(12) . . . . ?
C31 N13 C25 C30 -80.7(8) . . . . ?
C31 N13 C25 C26 102.0(8) . . . . ?
C31 C32 C33 C34 176.1(7) . . . . ?
C36 N15 C32 C31 -176.6(6) . . . . ?
C36 N15 C32 C33 2.5(10) . . . . ?
C36 C35 C34 C33 0.8(12) . . . . ?
F3B C22 C23 F4A 30(2) . . . . ?
F3B C22 C23 C24 -172.4(13) . . . . ?
C6 N5 B1 N7 -119.6(8) . . . . ?
C6 N5 B1 N4 124.4(8) . . . . ?
C19 N12 C18 N11 -0.7(10) . . . . ?
C19 N12 C18 C17 -179.7(5) . . . . ?
C19 C20 C21 F2 179.8(7) . . . . ?
C19 C20 C21 C22 1.0(13) . . . . ?
C19 C24 C23 F4A 155.8(13) . . . . ?
C19 C24 C23 C22 -7(2) . . . . ?
C19 C24 C23 F4B -162.4(15) . . . . ?
C30 C25 C26 F6 179.2(6) . . . . ?
C30 C25 C26 C27 -0.3(11) . . . . ?
C30 C29 C28 F8 -178.1(7) . . . . ?
C30 C29 C28 C27 0.2(12) . . . . ?
C5 N4 B1 N5 -133.3(8) . . . . ?
C5 N4 B1 N7 110.7(8) . . . . ?
C20 C19 C24 F5B -160.6(13) . . . . ?
C20 C19 C24 C23 3.9(16) . . . . ?
C20 C19 C24 F5A 164.3(12) . . . . ?
C20 C21 C22 F3B 175.3(10) . . . . ?
C20 C21 C22 C23 -4.0(16) . . . . ?
C20 C21 C22 F3A -158(3) . . . . ?
C9 N7 B1 N5 118.0(8) . . . . ?
C9 N7 B1 N4 -126.3(8) . . . . ?
C26 C25 C30 F10 -177.6(6) . . . . ?
C26 C25 C30 C29 0.6(11) . . . . ?
C26 C27 C28 F8 178.3(7) . . . . ?
C26 C27 C28 C29 0.1(12) . . . . ?
C33 C32 C31 N13 174.8(7) . . . . ?
C33 C32 C31 N14 -6.0(11) . . . . ?
C21 C22 C23 F4A -151.4(15) . . . . ?
C21 C22 C23 C24 6.7(19) . . . . ?
C21 C22 C23 F4B 165.2(12) . . . . ?
C24 C19 C20 F1 -179.3(8) . . . . ?
C24 C19 C20 C21 -0.9(12) . . . . ?
B1 N5 C6 C7 178.5(7) . . . . ?
B1 N7 C9 C10 -177.2(7) . . . . ?
B1 N4 C5 C4 -173.6(7) . . . . ?
F3A C22 C23 C24 170.3(19) . . . . ?
F3A C22 C23 F4B -31(2) . . . . ?
F5A C24 C23 F4A -3.6(18) . . . . ?
F5A C24 C23 C22 -166.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2H2O_200K_1H
_database_code_depnum_ccdc_archive 'CCDC 2321121'
loop_
_audit_author_name
_audit_author_address
'Jyoti yadav'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 B Co F10 Fe N15, Cl O4, H2 O'
_chemical_formula_sum            'C36 H24 B Cl Co F10 Fe N15 O5'
_chemical_formula_weight         1097.74
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5088(10)
_cell_length_b                   22.4672(13)
_cell_length_c                   14.6367(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.396(2)
_cell_angle_gamma                90
_cell_volume                     4552.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5064
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0977 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.9297.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52907
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                5758
_reflns_number_total             8068
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         8068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.214
_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)+(0.0207P)²+20.7890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O5A(0.75) H5AA(0.75) H5AB(0.75) F5B(0.5) F1A(0.5) C18A(0.5)
 F4B(0.4) F1B(0.5) F3B(0.35) C14B(0.5) C16B(0.35) C17B(0.4) F2B(0.55) C15A(0.6)
 C15B(0.4) F2A(0.45) F3A(0.65) O5B(0.25) H5BA(0.25) H5BB(0.25) C14A(0.5)
 F4A(0.6) C17A(0.6) C16A(0.65) F5A(0.5) C18B(0.5)
3.a Free rotating group:
 O5A(H5AA,H5AB), O5B(H5BA,H5BB)
3.b Ternary CH refined with riding coordinates:
 B1(H1)
3.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C11(H11), C24(H24), C8(H8), C21(H21), C22(H22), C23(H23), C3(H3),
 C7(H7), C4(H4), C6(H6), C35(H35), C33(H33), C5(H5), C9(H9), C10(H10), C34(H34)
3.d X=CH2 refined with riding coordinates:
 N11(H11A,H11B), N14(H14A,H14B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.78376(7) 0.47873(4) 0.78153(6) 0.0431(3) Uani 1 1 d . . . . .
Fe1 Fe 1.01093(7) 0.63498(4) 0.94093(7) 0.0426(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5188(2) 0.77330(11) 0.59298(19) 0.0867(8) Uani 1 1 d . . . . .
N10 N 0.6785(4) 0.4114(2) 0.7646(4) 0.0451(13) Uani 1 1 d . . . . .
N15 N 0.6995(4) 0.5484(2) 0.8117(4) 0.0503(15) Uani 1 1 d . . . . .
N8 N 0.9091(4) 0.6878(2) 0.8637(4) 0.0467(14) Uani 1 1 d . . . . .
N12 N 0.8428(4) 0.4070(2) 0.7249(4) 0.0396(12) Uani 1 1 d . . . . .
F6 F 0.6427(5) 0.4281(2) 0.5238(4) 0.0986(18) Uani 1 1 d . . . . .
N2 N 1.1554(4) 0.5524(2) 1.0781(4) 0.0478(14) Uani 1 1 d . . . . .
O5A O 0.3380(4) 0.6916(3) 0.8325(4) 0.0414(14) Uani 0.75 1 d . . P A 1
H5AA H 0.283962 0.671830 0.816222 0.062 Uiso 0.75 1 d G . P A 1
H5AB H 0.357331 0.696554 0.894231 0.062 Uiso 0.75 1 d G . P A 1
N9 N 0.9069(5) 0.5336(2) 0.8116(4) 0.0498(14) Uani 1 1 d . . . . .
N3 N 1.0690(5) 0.7043(2) 1.0196(4) 0.0514(15) Uani 1 1 d . . . . .
C20 C 0.7929(5) 0.3555(3) 0.7131(4) 0.0382(14) Uani 1 1 d . . . . .
F10 F 0.8654(4) 0.5851(3) 0.5954(4) 0.1016(19) Uani 1 1 d . . . . .
N6 N 0.9319(4) 0.6223(2) 1.0277(4) 0.0485(14) Uani 1 1 d . . . . .
N13 N 0.7242(4) 0.5207(2) 0.6467(4) 0.0509(14) Uani 1 1 d . . . . .
N11 N 0.6493(4) 0.3098(2) 0.7342(4) 0.0555(16) Uani 1 1 d . . . . .
H11A H 0.595134 0.310669 0.749632 0.067 Uiso 1 1 calc R . . . .
H11B H 0.669349 0.276146 0.715879 0.067 Uiso 1 1 calc R . . . .
N7 N 0.8669(5) 0.7281(3) 0.9090(5) 0.0632(18) Uani 1 1 d . . . . .
N1 N 1.1474(5) 0.6506(3) 0.8177(4) 0.0567(16) Uani 1 1 d . . . . .
C19 C 0.7001(5) 0.3586(3) 0.7386(4) 0.0413(15) Uani 1 1 d . . . . .
C2 C 1.1048(5) 0.5822(3) 1.0222(5) 0.0440(16) Uani 1 1 d . . . . .
N5 N 0.8867(5) 0.6695(3) 1.0557(5) 0.0640(18) Uani 1 1 d . . . . .
C12 C 0.9518(5) 0.5703(3) 0.8618(5) 0.0407(15) Uani 1 1 d . . . . .
C36 C 0.6898(6) 0.5617(3) 0.8968(6) 0.059(2) Uani 1 1 d . . . . .
H36 H 0.724660 0.538726 0.950474 0.070 Uiso 1 1 calc R . . . .
C1 C 1.0943(5) 0.6448(3) 0.8616(5) 0.0417(15) Uani 1 1 d . . . . .
F9 F 0.9318(5) 0.5514(4) 0.4509(5) 0.142(3) Uani 1 1 d . . . . .
C32 C 0.6472(5) 0.5808(3) 0.7352(5) 0.0522(18) Uani 1 1 d . . . . .
C11 C 0.8596(6) 0.6891(3) 0.7715(6) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.874174 0.665754 0.723458 0.070 Uiso 1 1 calc R . . . .
C24 C 0.9259(5) 0.4084(3) 0.7038(5) 0.0469(16) Uani 1 1 d . . . . .
H24 H 0.960363 0.444900 0.710832 0.056 Uiso 1 1 calc R . . . .
C8 C 0.9094(6) 0.5739(3) 1.0695(5) 0.0559(19) Uani 1 1 d . . . . .
H8 H 0.930535 0.534628 1.061974 0.067 Uiso 1 1 calc R . . . .
N4 N 1.0112(5) 0.7433(2) 1.0475(5) 0.0638(18) Uani 1 1 d . . . . .
C25 C 0.7532(6) 0.5074(3) 0.5647(5) 0.0519(18) Uani 1 1 d . . . . .
C21 C 0.8264(5) 0.3046(3) 0.6824(5) 0.0474(17) Uani 1 1 d . . . . .
H21 H 0.790530 0.268631 0.675492 0.057 Uiso 1 1 calc R . . . .
C22 C 0.9133(6) 0.3064(3) 0.6618(5) 0.0559(19) Uani 1 1 d . . . . .
H22 H 0.937831 0.271526 0.640670 0.067 Uiso 1 1 calc R . . . .
F7 F 0.7076(7) 0.3963(3) 0.3787(4) 0.152(3) Uani 1 1 d . . . . .
F5B F 0.6548(14) 0.4258(7) 0.9435(13) 0.109(6) Uani 0.5 1 d . . P B 2
N14 N 0.6307(6) 0.6006(3) 0.5701(5) 0.082(2) Uani 1 1 d . . . . .
H14A H 0.642885 0.593526 0.515734 0.099 Uiso 1 1 calc R . . . .
H14B H 0.593378 0.630633 0.574594 0.099 Uiso 1 1 calc R . . . .
C23 C 0.9642(5) 0.3589(3) 0.6720(5) 0.0513(18) Uani 1 1 d . . . . .
H23 H 1.023831 0.361119 0.657719 0.062 Uiso 1 1 calc R . . . .
O4 O 0.5199(5) 0.7702(4) 0.6897(5) 0.108(2) Uani 1 1 d . . . . .
C3 C 1.1593(7) 0.7238(3) 1.0536(5) 0.064(2) Uani 1 1 d . . . . .
H3 H 1.214796 0.704913 1.045275 0.077 Uiso 1 1 calc R . . . .
C7 C 0.8510(6) 0.5890(4) 1.1252(6) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.825371 0.563138 1.162835 0.082 Uiso 1 1 calc R . . . .
C4 C 1.1590(9) 0.7767(4) 1.1038(6) 0.080(3) Uani 1 1 d . . . . .
H4 H 1.213450 0.800526 1.134851 0.096 Uiso 1 1 calc R . . . .
F8 F 0.8547(6) 0.4573(4) 0.3420(5) 0.163(4) Uani 1 1 d . . . . .
C13 C 0.5928(6) 0.4189(3) 0.7882(7) 0.068(2) Uani 1 1 d . . . . .
C6 C 0.8381(6) 0.6492(4) 1.1144(6) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.800582 0.672827 1.143751 0.087 Uiso 1 1 calc R . . . .
C31 C 0.6683(6) 0.5661(3) 0.6449(5) 0.0555(19) Uani 1 1 d . . . . .
C35 C 0.6319(7) 0.6069(4) 0.9111(7) 0.071(2) Uani 1 1 d . . . . .
H35 H 0.629856 0.615996 0.973869 0.085 Uiso 1 1 calc R . . . .
C30 C 0.8266(7) 0.5367(4) 0.5432(6) 0.070(2) Uani 1 1 d . . . . .
C33 C 0.5857(7) 0.6249(4) 0.7439(7) 0.080(3) Uani 1 1 d . . . . .
H33 H 0.548790 0.646189 0.689143 0.096 Uiso 1 1 calc R . . . .
C26 C 0.7155(7) 0.4592(4) 0.5078(6) 0.070(2) Uani 1 1 d . . . . .
C5 C 1.0669(9) 0.7871(4) 1.0993(6) 0.078(3) Uani 1 1 d . . . . .
H5 H 1.044465 0.819854 1.127868 0.094 Uiso 1 1 calc R . . . .
F1A F 0.5113(8) 0.4545(7) 0.6506(9) 0.101(4) Uani 0.5 1 d . . P C 1
C9 C 0.7918(7) 0.7521(4) 0.8434(8) 0.078(3) Uani 1 1 d . . . . .
H9 H 0.749613 0.781008 0.856235 0.093 Uiso 1 1 calc R . . . .
C10 C 0.7839(7) 0.7291(4) 0.7547(7) 0.078(3) Uani 1 1 d . . . . .
H10 H 0.737373 0.738535 0.695411 0.093 Uiso 1 1 calc R . . . .
C18A C 0.6052(15) 0.4166(12) 0.8994(16) 0.045(6) Uani 0.5 1 d . . P C 1
F4B F 0.465(3) 0.4503(11) 0.947(2) 0.158(12) Uani 0.4 1 d . . P B 2
C34 C 0.5777(7) 0.6384(4) 0.8348(7) 0.085(3) Uani 1 1 d . . . . .
H34 H 0.535332 0.668854 0.842697 0.102 Uiso 1 1 calc R . . . .
C29 C 0.8609(8) 0.5207(6) 0.4700(7) 0.088(3) Uani 1 1 d . . . . .
O2 O 0.4374(8) 0.8020(4) 0.5362(6) 0.175(5) Uani 1 1 d . . . . .
O1 O 0.5991(7) 0.8099(5) 0.5938(10) 0.204(6) Uani 1 1 d . . . . .
F1B F 0.5026(8) 0.3975(10) 0.6100(10) 0.132(6) Uani 0.5 1 d . . P B 2
C27 C 0.7503(10) 0.4427(5) 0.4329(6) 0.093(4) Uani 1 1 d . . . . .
O3 O 0.5337(10) 0.7191(4) 0.5555(6) 0.189(5) Uani 1 1 d . . . . .
B1 B 0.9030(9) 0.7314(4) 1.0173(8) 0.073(3) Uani 1 1 d . . . . .
H1 H 0.868138 0.763030 1.042040 0.087 Uiso 1 1 calc R . . . .
C28 C 0.8221(10) 0.4731(7) 0.4156(7) 0.102(4) Uani 1 1 d . . . . .
F3B F 0.3031(18) 0.4404(11) 0.790(2) 0.161(10) Uani 0.35 1 d . . P B 2
C14B C 0.4983(16) 0.4108(11) 0.697(2) 0.086(7) Uani 0.5 1 d . . P B 2
C16B C 0.389(3) 0.4303(19) 0.776(5) 0.100(16) Uani 0.35 1 d . . P B 2
C17B C 0.476(3) 0.4397(15) 0.868(3) 0.069(9) Uiso 0.4 1 d . . P B 2
F2B F 0.3289(9) 0.4092(11) 0.6293(14) 0.202(10) Uani 0.55 1 d . . P B 2
C15A C 0.4380(17) 0.4578(11) 0.775(2) 0.096(6) Uani 0.6 1 d . . P C 1
C15B C 0.408(2) 0.4184(18) 0.703(3) 0.110(14) Uani 0.4 1 d . . P B 2
F2A F 0.3583(10) 0.4784(11) 0.7116(13) 0.156(8) Uani 0.45 1 d . . P C 1
F3A F 0.3671(12) 0.4656(7) 0.8927(14) 0.152(6) Uani 0.65 1 d . . P C 1
O5B O 0.3968(14) 0.3257(10) 0.6173(12) 0.053(5) Uani 0.25 1 d . . P D 2
H5BA H 0.396935 0.327632 0.676763 0.080 Uiso 0.25 1 d G . P D 2
H5BB H 0.441321 0.299734 0.617528 0.080 Uiso 0.25 1 d G . P D 2
C14A C 0.5184(14) 0.4468(10) 0.7426(13) 0.063(5) Uani 0.5 1 d . . P C 1
F4A F 0.5331(8) 0.4283(6) 1.0180(8) 0.095(3) Uani 0.6 1 d . . P C 1
C17A C 0.5276(13) 0.4315(6) 0.9255(16) 0.061(4) Uani 0.6 1 d . . P C 1
C16A C 0.4376(18) 0.4491(12) 0.852(3) 0.106(13) Uani 0.65 1 d . . P C 1
F5A F 0.6826(9) 0.3928(5) 0.9543(9) 0.070(4) Uiso 0.5 1 d . . P C 1
C18B C 0.573(2) 0.4258(10) 0.863(2) 0.064(7) Uani 0.5 1 d . . 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 N10 2.110(6) . ?
Co1 N15 2.112(6) . ?
Co1 N12 2.108(5) . ?
Co1 N2 2.099(6) 3_767 ?
Co1 N9 2.106(6) . ?
Co1 N13 2.124(6) . ?
Fe1 N8 1.967(6) . ?
Fe1 N3 1.969(6) . ?
Fe1 N6 1.970(6) . ?
Fe1 C2 1.925(8) . ?
Fe1 C12 1.895(7) . ?
Fe1 C1 1.923(7) . ?
Cl1 O4 1.413(7) . ?
Cl1 O2 1.383(8) . ?
Cl1 O1 1.423(10) . ?
Cl1 O3 1.380(8) . ?
N10 C19 1.312(8) . ?
N10 C13 1.397(10) . ?
N15 C36 1.329(9) . ?
N15 C32 1.361(9) . ?
N8 N7 1.371(8) . ?
N8 C11 1.326(9) . ?
N12 C20 1.348(7) . ?
N12 C24 1.331(8) . ?
F6 C26 1.345(11) . ?
N2 C2 1.139(8) . ?
O5A H5AA 0.8694 . ?
O5A H5AB 0.8698 . ?
N9 C12 1.166(8) . ?
N3 N4 1.358(8) . ?
N3 C3 1.330(10) . ?
C20 C19 1.502(9) . ?
C20 C21 1.370(8) . ?
F10 C30 1.351(10) . ?
N6 N5 1.373(7) . ?
N6 C8 1.335(8) . ?
N13 C25 1.416(9) . ?
N13 C31 1.299(9) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C19 1.314(8) . ?
N7 C9 1.332(10) . ?
N7 B1 1.515(12) . ?
N1 C1 1.149(8) . ?
N5 C6 1.344(10) . ?
N5 B1 1.544(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.373(10) . ?
F9 C29 1.335(12) . ?
C32 C31 1.480(10) . ?
C32 C33 1.364(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.383(10) . ?
N4 C5 1.353(10) . ?
N4 B1 1.522(13) . ?
C25 C30 1.366(11) . ?
C25 C26 1.376(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(10) . ?
F7 C27 1.344(12) . ?
F5B C18B 1.40(3) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.318(9) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.397(11) . ?
C7 H7 0.9500 . ?
C7 C6 1.367(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.339(13) . ?
F8 C28 1.347(11) . ?
C13 C18A 1.58(2) . ?
C13 C14B 1.61(3) . ?
C13 C14A 1.25(2) . ?
C13 C18B 1.21(3) . ?
C6 H6 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.358(12) . ?
C30 C29 1.360(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(12) . ?
C26 C27 1.387(13) . ?
C5 H5 0.9500 . ?
F1A C14A 1.33(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(13) . ?
C10 H10 0.9500 . ?
C18A C17A 1.33(3) . ?
C18A F5A 1.29(2) . ?
F4B C17B 1.23(4) . ?
C34 H34 0.9500 . ?
C29 C28 1.351(16) . ?
F1B C14B 1.33(3) . ?
C27 C28 1.333(16) . ?
B1 H1 1.0000 . ?
F3B C16B 1.34(4) . ?
C14B C15B 1.36(3) . ?
C16B C17B 1.56(7) . ?
C16B C15B 1.20(7) . ?
C17B C18B 1.48(5) . ?
F2B C15B 1.34(5) . ?
C15A F2A 1.33(2) . ?
C15A C14A 1.41(3) . ?
C15A C16A 1.15(4) . ?
F3A C16A 1.38(3) . ?
O5B H5BA 0.8702 . ?
O5B H5BB 0.8699 . ?
F4A C17A 1.33(2) . ?
C17A C16A 1.47(3) . ?

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
N10 Co1 N15 96.4(2) . . ?
N10 Co1 N13 97.5(2) . . ?
N15 Co1 N13 76.4(2) . . ?
N12 Co1 N10 76.8(2) . . ?
N12 Co1 N15 167.8(2) . . ?
N12 Co1 N13 94.3(2) . . ?
N2 Co1 N10 87.4(2) 3_767 . ?
N2 Co1 N15 98.2(2) 3_767 . ?
N2 Co1 N12 91.7(2) 3_767 . ?
N2 Co1 N9 84.7(2) 3_767 . ?
N2 Co1 N13 173.1(2) 3_767 . ?
N9 Co1 N10 169.4(2) . . ?
N9 Co1 N15 91.7(2) . . ?
N9 Co1 N12 96.4(2) . . ?
N9 Co1 N13 91.0(2) . . ?
N8 Fe1 N3 88.6(2) . . ?
N8 Fe1 N6 88.6(2) . . ?
N3 Fe1 N6 88.1(2) . . ?
C2 Fe1 N8 175.9(3) . . ?
C2 Fe1 N3 91.5(3) . . ?
C2 Fe1 N6 87.3(3) . . ?
C12 Fe1 N8 89.2(3) . . ?
C12 Fe1 N3 177.8(3) . . ?
C12 Fe1 N6 92.2(3) . . ?
C12 Fe1 C2 90.8(3) . . ?
C12 Fe1 C1 88.3(3) . . ?
C1 Fe1 N8 94.8(2) . . ?
C1 Fe1 N3 91.5(3) . . ?
C1 Fe1 N6 176.5(3) . . ?
C1 Fe1 C2 89.3(3) . . ?
O4 Cl1 O1 104.9(7) . . ?
O2 Cl1 O4 112.1(6) . . ?
O2 Cl1 O1 106.5(7) . . ?
O3 Cl1 O4 113.4(5) . . ?
O3 Cl1 O2 112.3(6) . . ?
O3 Cl1 O1 106.8(8) . . ?
C19 N10 Co1 117.0(4) . . ?
C19 N10 C13 119.2(6) . . ?
C13 N10 Co1 123.5(5) . . ?
C36 N15 Co1 126.4(5) . . ?
C36 N15 C32 117.4(6) . . ?
C32 N15 Co1 116.1(5) . . ?
N7 N8 Fe1 119.2(5) . . ?
C11 N8 Fe1 133.1(5) . . ?
C11 N8 N7 107.1(6) . . ?
C20 N12 Co1 116.1(4) . . ?
C24 N12 Co1 125.2(4) . . ?
C24 N12 C20 118.6(5) . . ?
C2 N2 Co1 152.9(5) . 3_767 ?
H5AA O5A H5AB 109.6 . . ?
C12 N9 Co1 145.6(5) . . ?
N4 N3 Fe1 119.5(5) . . ?
C3 N3 Fe1 132.9(6) . . ?
C3 N3 N4 107.6(6) . . ?
N12 C20 C19 114.5(5) . . ?
N12 C20 C21 121.9(6) . . ?
C21 C20 C19 123.5(6) . . ?
N5 N6 Fe1 120.2(4) . . ?
C8 N6 Fe1 133.0(5) . . ?
C8 N6 N5 106.8(6) . . ?
C25 N13 Co1 123.5(4) . . ?
C31 N13 Co1 116.5(5) . . ?
C31 N13 C25 119.3(6) . . ?
H11A N11 H11B 120.0 . . ?
C19 N11 H11A 120.0 . . ?
C19 N11 H11B 120.0 . . ?
N8 N7 B1 118.3(6) . . ?
C9 N7 N8 107.7(7) . . ?
C9 N7 B1 133.5(8) . . ?
N10 C19 C20 115.1(6) . . ?
N10 C19 N11 126.1(6) . . ?
N11 C19 C20 118.7(6) . . ?
N2 C2 Fe1 172.2(6) . . ?
N6 N5 B1 116.7(6) . . ?
C6 N5 N6 108.4(6) . . ?
C6 N5 B1 134.9(7) . . ?
N9 C12 Fe1 173.2(6) . . ?
N15 C36 H36 118.3 . . ?
N15 C36 C35 123.5(8) . . ?
C35 C36 H36 118.3 . . ?
N1 C1 Fe1 177.1(6) . . ?
N15 C32 C31 113.7(6) . . ?
N15 C32 C33 122.1(7) . . ?
C33 C32 C31 124.1(7) . . ?
N8 C11 H11 124.6 . . ?
N8 C11 C10 110.8(8) . . ?
C10 C11 H11 124.6 . . ?
N12 C24 H24 118.6 . . ?
N12 C24 C23 122.8(6) . . ?
C23 C24 H24 118.6 . . ?
N6 C8 H8 124.9 . . ?
N6 C8 C7 110.2(7) . . ?
C7 C8 H8 124.9 . . ?
N3 N4 B1 118.3(6) . . ?
C5 N4 N3 108.6(8) . . ?
C5 N4 B1 133.0(8) . . ?
C30 C25 N13 122.9(7) . . ?
C30 C25 C26 115.8(8) . . ?
C26 C25 N13 120.9(7) . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(6) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
C24 C23 H23 121.0 . . ?
C22 C23 C24 117.9(6) . . ?
C22 C23 H23 121.0 . . ?
N3 C3 H3 125.7 . . ?
N3 C3 C4 108.7(9) . . ?
C4 C3 H3 125.7 . . ?
C8 C7 H7 127.4 . . ?
C6 C7 C8 105.2(7) . . ?
C6 C7 H7 127.4 . . ?
C3 C4 H4 126.8 . . ?
C5 C4 C3 106.4(9) . . ?
C5 C4 H4 126.8 . . ?
N10 C13 C18A 114.5(10) . . ?
N10 C13 C14B 112.4(11) . . ?
C14A C13 N10 128.1(12) . . ?
C14A C13 C18A 112.2(14) . . ?
C18B C13 N10 134.4(16) . . ?
C18B C13 C14B 112.9(18) . . ?
N5 C6 C7 109.3(7) . . ?
N5 C6 H6 125.4 . . ?
C7 C6 H6 125.4 . . ?
N13 C31 C32 116.8(6) . . ?
N13 C31 N14 125.4(7) . . ?
N14 C31 C32 117.7(7) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.3(8) . . ?
C34 C35 H35 120.3 . . ?
F10 C30 C25 118.7(7) . . ?
F10 C30 C29 118.0(9) . . ?
C29 C30 C25 123.3(10) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(8) . . ?
C34 C33 H33 120.4 . . ?
F6 C26 C25 119.6(8) . . ?
F6 C26 C27 119.3(9) . . ?
C25 C26 C27 121.1(10) . . ?
N4 C5 H5 125.7 . . ?
C4 C5 N4 108.7(8) . . ?
C4 C5 H5 125.7 . . ?
N7 C9 H9 124.7 . . ?
N7 C9 C10 110.6(8) . . ?
C10 C9 H9 124.7 . . ?
C11 C10 H10 128.1 . . ?
C9 C10 C11 103.8(8) . . ?
C9 C10 H10 128.1 . . ?
C17A C18A C13 116.1(14) . . ?
F5A C18A C13 118(2) . . ?
F5A C18A C17A 125(2) . . ?
C35 C34 C33 118.4(8) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
F9 C29 C30 121.0(12) . . ?
F9 C29 C28 119.8(11) . . ?
C28 C29 C30 119.2(11) . . ?
F7 C27 C26 117.6(13) . . ?
C28 C27 F7 122.2(11) . . ?
C28 C27 C26 120.2(11) . . ?
N7 B1 N5 107.1(7) . . ?
N7 B1 N4 108.4(7) . . ?
N7 B1 H1 111.0 . . ?
N5 B1 H1 111.0 . . ?
N4 B1 N5 108.0(7) . . ?
N4 B1 H1 111.0 . . ?
F8 C28 C29 119.8(14) . . ?
C27 C28 F8 119.9(14) . . ?
C27 C28 C29 120.3(10) . . ?
F1B C14B C13 123.2(15) . . ?
F1B C14B C15B 115(3) . . ?
C15B C14B C13 122(3) . . ?
F3B C16B C17B 113(5) . . ?
C15B C16B F3B 130(6) . . ?
C15B C16B C17B 117(4) . . ?
F4B C17B C16B 123(5) . . ?
F4B C17B C18B 119(5) . . ?
C18B C17B C16B 118(3) . . ?
F2A C15A C14A 117(2) . . ?
C16A C15A F2A 119(3) . . ?
C16A C15A C14A 123(2) . . ?
C16B C15B C14B 125(5) . . ?
C16B C15B F2B 113(4) . . ?
F2B C15B C14B 122(4) . . ?
H5BA O5B H5BB 104.5 . . ?
C13 C14A F1A 113.4(17) . . ?
C13 C14A C15A 125.2(18) . . ?
F1A C14A C15A 119.9(18) . . ?
C18A C17A F4A 118.5(18) . . ?
C18A C17A C16A 120(2) . . ?
F4A C17A C16A 121.6(17) . . ?
C15A C16A F3A 127(2) . . ?
C15A C16A C17A 120(2) . . ?
F3A C16A C17A 112(3) . . ?
F5B C18B C17B 122(3) . . ?
C13 C18B F5B 113(2) . . ?
C13 C18B C17B 124(3) . . ?

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 N10 C19 C20 -7.0(7) . . . . ?
Co1 N10 C19 N11 172.3(5) . . . . ?
Co1 N10 C13 C18A -76.1(13) . . . . ?
Co1 N10 C13 C14B 119.0(10) . . . . ?
Co1 N10 C13 C14A 76.0(17) . . . . ?
Co1 N10 C13 C18B -67.3(18) . . . . ?
Co1 N15 C36 C35 -178.4(6) . . . . ?
Co1 N15 C32 C31 -7.4(8) . . . . ?
Co1 N15 C32 C33 176.3(7) . . . . ?
Co1 N12 C20 C19 2.5(7) . . . . ?
Co1 N12 C20 C21 -176.0(5) . . . . ?
Co1 N12 C24 C23 176.1(5) . . . . ?
Co1 N13 C25 C30 -89.9(8) . . . . ?
Co1 N13 C25 C26 82.6(8) . . . . ?
Co1 N13 C31 C32 -4.2(9) . . . . ?
Co1 N13 C31 N14 174.6(7) . . . . ?
Fe1 N8 N7 C9 -171.1(5) . . . . ?
Fe1 N8 N7 B1 1.8(9) . . . . ?
Fe1 N8 C11 C10 169.7(5) . . . . ?
Fe1 N3 N4 C5 -179.3(5) . . . . ?
Fe1 N3 N4 B1 0.6(9) . . . . ?
Fe1 N3 C3 C4 178.5(5) . . . . ?
Fe1 N6 N5 C6 -179.9(6) . . . . ?
Fe1 N6 N5 B1 -1.0(9) . . . . ?
Fe1 N6 C8 C7 179.7(6) . . . . ?
N10 C13 C18A C17A 171.2(15) . . . . ?
N10 C13 C18A F5A -19(2) . . . . ?
N10 C13 C14B F1B 1(3) . . . . ?
N10 C13 C14B C15B -177(2) . . . . ?
N10 C13 C14A F1A 21(3) . . . . ?
N10 C13 C14A C15A -173(2) . . . . ?
N10 C13 C18B F5B -1(3) . . . . ?
N10 C13 C18B C17B 172.6(18) . . . . ?
N15 C36 C35 C34 3.2(13) . . . . ?
N15 C32 C31 N13 7.6(10) . . . . ?
N15 C32 C31 N14 -171.2(7) . . . . ?
N15 C32 C33 C34 1.6(13) . . . . ?
N8 N7 C9 C10 -0.9(10) . . . . ?
N8 N7 B1 N5 -60.1(10) . . . . ?
N8 N7 B1 N4 56.2(9) . . . . ?
N8 C11 C10 C9 0.3(9) . . . . ?
N12 C20 C19 N10 2.9(8) . . . . ?
N12 C20 C19 N11 -176.4(6) . . . . ?
N12 C20 C21 C22 -1.0(10) . . . . ?
N12 C24 C23 C22 0.3(11) . . . . ?
F6 C26 C27 F7 1.0(13) . . . . ?
F6 C26 C27 C28 179.7(9) . . . . ?
N3 N4 C5 C4 0.7(10) . . . . ?
N3 N4 B1 N7 -57.8(9) . . . . ?
N3 N4 B1 N5 57.9(9) . . . . ?
N3 C3 C4 C5 0.8(9) . . . . ?
C20 N12 C24 C23 -1.4(10) . . . . ?
C20 C21 C22 C23 -0.2(11) . . . . ?
F10 C30 C29 F9 0.9(14) . . . . ?
F10 C30 C29 C28 -178.9(9) . . . . ?
N6 N5 C6 C7 0.1(10) . . . . ?
N6 N5 B1 N7 59.3(10) . . . . ?
N6 N5 B1 N4 -57.3(9) . . . . ?
N6 C8 C7 C6 0.7(10) . . . . ?
N13 C25 C30 F10 -8.3(12) . . . . ?
N13 C25 C30 C29 173.6(8) . . . . ?
N13 C25 C26 F6 7.4(11) . . . . ?
N13 C25 C26 C27 -173.8(7) . . . . ?
N7 N8 C11 C10 -0.9(8) . . . . ?
N7 C9 C10 C11 0.4(10) . . . . ?
C19 N10 C13 C18A 97.5(13) . . . . ?
C19 N10 C13 C14B -67.4(12) . . . . ?
C19 N10 C13 C14A -110.4(16) . . . . ?
C19 N10 C13 C18B 106.3(18) . . . . ?
C19 C20 C21 C22 -179.3(6) . . . . ?
N5 N6 C8 C7 -0.6(9) . . . . ?
C36 N15 C32 C31 175.4(7) . . . . ?
C36 N15 C32 C33 -0.8(11) . . . . ?
C36 C35 C34 C33 -2.4(14) . . . . ?
F9 C29 C28 F8 -0.6(15) . . . . ?
F9 C29 C28 C27 -178.9(9) . . . . ?
C32 N15 C36 C35 -1.6(11) . . . . ?
C32 C33 C34 C35 0.1(15) . . . . ?
C11 N8 N7 C9 1.1(8) . . . . ?
C11 N8 N7 B1 174.0(7) . . . . ?
C24 N12 C20 C19 -179.8(5) . . . . ?
C24 N12 C20 C21 1.7(9) . . . . ?
C8 N6 N5 C6 0.4(9) . . . . ?
C8 N6 N5 B1 179.2(7) . . . . ?
C8 C7 C6 N5 -0.4(10) . . . . ?
N4 N3 C3 C4 -0.4(8) . . . . ?
C25 N13 C31 C32 -175.0(7) . . . . ?
C25 N13 C31 N14 3.7(12) . . . . ?
C25 C30 C29 F9 178.9(8) . . . . ?
C25 C30 C29 C28 -0.8(15) . . . . ?
C25 C26 C27 F7 -177.9(8) . . . . ?
C25 C26 C27 C28 0.8(14) . . . . ?
C21 C20 C19 N10 -178.7(6) . . . . ?
C21 C20 C19 N11 2.1(10) . . . . ?
C21 C22 C23 C24 0.5(11) . . . . ?
F7 C27 C28 F8 -0.5(16) . . . . ?
F7 C27 C28 C29 177.8(9) . . . . ?
C3 N3 N4 C5 -0.1(8) . . . . ?
C3 N3 N4 B1 179.8(7) . . . . ?
C3 C4 C5 N4 -0.9(10) . . . . ?
C13 N10 C19 C20 179.0(6) . . . . ?
C13 N10 C19 N11 -1.8(11) . . . . ?
C13 C18A C17A F4A 177.7(14) . . . . ?
C13 C18A C17A C16A 0(3) . . . . ?
C13 C14B C15B C16B -2(6) . . . . ?
C13 C14B C15B F2B -177(2) . . . . ?
C6 N5 B1 N7 -122.2(10) . . . . ?
C6 N5 B1 N4 121.2(10) . . . . ?
C31 N13 C25 C30 80.2(10) . . . . ?
C31 N13 C25 C26 -107.3(8) . . . . ?
C31 C32 C33 C34 -174.3(8) . . . . ?
C30 C25 C26 F6 -179.6(7) . . . . ?
C30 C25 C26 C27 -0.8(12) . . . . ?
C30 C29 C28 F8 179.2(9) . . . . ?
C30 C29 C28 C27 0.8(16) . . . . ?
C33 C32 C31 N13 -176.2(8) . . . . ?
C33 C32 C31 N14 5.0(12) . . . . ?
C26 C25 C30 F10 178.8(7) . . . . ?
C26 C25 C30 C29 0.8(12) . . . . ?
C26 C27 C28 F8 -179.2(8) . . . . ?
C26 C27 C28 C29 -0.8(16) . . . . ?
C5 N4 B1 N7 122.1(9) . . . . ?
C5 N4 B1 N5 -122.2(9) . . . . ?
C9 N7 B1 N5 110.5(10) . . . . ?
C9 N7 B1 N4 -133.1(9) . . . . ?
C18A C13 C14A F1A 173.6(18) . . . . ?
C18A C13 C14A C15A -20(3) . . . . ?
C18A C17A C16A C15A -11(4) . . . . ?
C18A C17A C16A F3A -177(2) . . . . ?
F4B C17B C18B F5B -2(4) . . . . ?
F4B C17B C18B C13 -175(3) . . . . ?
F1B C14B C15B C16B 180(4) . . . . ?
F1B C14B C15B F2B 4(4) . . . . ?
B1 N7 C9 C10 -172.3(9) . . . . ?
B1 N5 C6 C7 -178.5(10) . . . . ?
B1 N4 C5 C4 -179.2(9) . . . . ?
F3B C16B C17B F4B 6(6) . . . . ?
F3B C16B C17B C18B 176(3) . . . . ?
F3B C16B C15B C14B 178(4) . . . . ?
F3B C16B C15B F2B -6(7) . . . . ?
C14B C13 C18B F5B 172.9(16) . . . . ?
C14B C13 C18B C17B -14(3) . . . . ?
C16B C17B C18B F5B -172(3) . . . . ?
C16B C17B C18B C13 15(4) . . . . ?
C17B C16B C15B C14B 2(7) . . . . ?
C17B C16B C15B F2B 178(3) . . . . ?
C15B C16B C17B F4B -178(5) . . . . ?
C15B C16B C17B C18B -8(6) . . . . ?
F2A C15A C14A C13 -168(2) . . . . ?
F2A C15A C14A F1A -3(4) . . . . ?
F2A C15A C16A F3A -10(6) . . . . ?
F2A C15A C16A C17A -175(2) . . . . ?
C14A C13 C18A C17A 15(3) . . . . ?
C14A C13 C18A F5A -175(2) . . . . ?
C14A C15A C16A F3A 171(3) . . . . ?
C14A C15A C16A C17A 7(5) . . . . ?
F4A C17A C16A C15A 171(3) . . . . ?
F4A C17A C16A F3A 5(3) . . . . ?
C16A C15A C14A C13 11(5) . . . . ?
C16A C15A C14A F1A 176(3) . . . . ?
F5A C18A C17A F4A 8(3) . . . . ?
F5A C18A C17A C16A -170(2) . . . . ?
C18B C13 C14B F1B -174(2) . . . . ?
C18B C13 C14B C15B 7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2H2O_110K_1
_database_code_depnum_ccdc_archive 'CCDC 2321123'
loop_
_audit_author_name
_audit_author_address
'Jyoti yadav'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 B Co F10 Fe N15, Cl O4, H2 O'
_chemical_formula_sum            'C36 H24 B Cl Co F10 Fe N15 O5'
_chemical_formula_weight         1097.74
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5659(13)
_cell_length_b                   21.8912(18)
_cell_length_c                   14.5075(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.593(3)
_cell_angle_gamma                90
_cell_volume                     4409.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6555
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0903 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.8877.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            57305
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         2.369
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                5854
_reflns_number_total             7785
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         7785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.060
_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)+(0.0596P)²+10.9110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O5A(0.75) H5AA(0.75) H5AB(0.75) F9A(0.4) F6B(0.5) F8A(0.4)
 C29A(0.4) F6A(0.5) F7B(0.6) C28A(0.4) C26B(0.5) C27A(0.4) F7A(0.4) O5B(0.25)
 H5BA(0.25) H5BB(0.25) F8B(0.6) F9B(0.6) C28B(0.6) C27B(0.6) C26(0.5) C29B(0.6)
3.a Free rotating group:
 O5A(H5AA,H5AB), O5B(H5BA,H5BB)
3.b Ternary CH refined with riding coordinates:
 B1(H1)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C7(H7), C34(H34), C33(H33), C24(H24), C11(H11), C6(H6),
 C35(H35), C36(H36), C10(H10), C9(H9), C23(H23), C4(H4), C5(H5), C21(H21),
 C22(H22)
3.d X=CH2 refined with riding coordinates:
 N14(H14A,H14B), N11(H11A,H11B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.71382(4) 0.47588(3) 0.71836(4) 0.02635(17) Uani 1 1 d . . . . .
Fe1 Fe 0.50559(5) 0.36743(3) 0.44088(4) 0.02932(18) Uani 1 1 d . . . . .
Cl1 Cl 1.01146(11) 0.27081(7) 0.59348(11) 0.0552(4) Uani 1 1 d . . . . .
F5 F 0.8621(3) 0.42094(15) 0.9728(3) 0.0654(10) Uani 1 1 d . . . . .
N13 N 0.8154(3) 0.41140(18) 0.7355(3) 0.0319(9) Uani 1 1 d . . . . .
F1 F 0.6310(2) 0.57799(17) 0.9027(2) 0.0625(9) Uani 1 1 d . . . . .
O5A O 0.8315(3) 0.18794(18) 0.8316(3) 0.0247(8) Uani 0.75 1 d . . P A 1
H5AA H 0.776758 0.170923 0.829014 0.037 Uiso 0.75 1 d G . P A 1
H5AB H 0.862127 0.190498 0.893019 0.037 Uiso 0.75 1 d G . P A 1
F2 F 0.5735(3) 0.5435(2) 1.0545(3) 0.0800(12) Uani 1 1 d . . . . .
N12 N 0.7920(3) 0.54213(18) 0.6833(3) 0.0384(10) Uani 1 1 d . . . . .
N9 N 0.6539(3) 0.44448(17) 0.5862(3) 0.0296(8) Uani 1 1 d . . . . .
N10 N 0.7730(3) 0.51438(17) 0.8491(3) 0.0344(9) Uani 1 1 d . . . . .
N2 N 0.3986(3) 0.46840(17) 0.3084(3) 0.0307(8) Uani 1 1 d . . . . .
N6 N 0.4261(3) 0.38081(17) 0.5297(3) 0.0308(8) Uani 1 1 d . . . . .
N3 N 0.4018(3) 0.31296(17) 0.3627(3) 0.0323(9) Uani 1 1 d . . . . .
N15 N 0.6542(3) 0.40780(18) 0.7720(3) 0.0322(9) Uani 1 1 d . . . . .
O2 O 1.0181(3) 0.2686(2) 0.6938(3) 0.0594(11) Uani 1 1 d . . . . .
N5 N 0.3805(3) 0.33349(18) 0.5574(3) 0.0364(9) Uani 1 1 d . . . . .
F3 F 0.6611(4) 0.4487(2) 1.1670(3) 0.0992(16) Uani 1 1 d . . . . .
N8 N 0.5606(3) 0.29464(18) 0.5200(3) 0.0342(9) Uani 1 1 d . . . . .
N4 N 0.3578(3) 0.27343(18) 0.4078(3) 0.0390(10) Uani 1 1 d . . . . .
F4 F 0.8082(4) 0.38933(18) 1.1270(3) 0.0941(14) Uani 1 1 d . . . . .
N1 N 0.6451(3) 0.35027(19) 0.3208(3) 0.0392(10) Uani 1 1 d . . . . .
N14 N 0.8454(3) 0.30679(19) 0.7645(3) 0.0389(10) Uani 1 1 d . . . . .
H14A H 0.899956 0.308322 0.750234 0.047 Uiso 1 1 calc R . . . .
H14B H 0.825407 0.271921 0.781746 0.047 Uiso 1 1 calc R . . . .
N7 N 0.5015(3) 0.25536(18) 0.5482(3) 0.0411(10) Uani 1 1 d . . . . .
C12 C 0.5995(3) 0.4172(2) 0.5257(3) 0.0295(10) Uani 1 1 d . . . . .
F10 F 0.8209(3) 0.4077(2) 0.5441(3) 0.0945(16) Uani 1 1 d . . . . .
C31 C 0.7937(3) 0.3567(2) 0.7601(3) 0.0307(10) Uani 1 1 d . . . . .
C32 C 0.7021(3) 0.3542(2) 0.7849(3) 0.0300(10) Uani 1 1 d . . . . .
C2 C 0.4444(3) 0.4320(2) 0.3614(3) 0.0283(10) Uani 1 1 d . . . . .
C3 C 0.3524(3) 0.3111(2) 0.2686(3) 0.0359(11) Uani 1 1 d . . . . .
H3 H 0.367914 0.334118 0.219823 0.043 Uiso 1 1 calc R . . . .
C13 C 0.7467(3) 0.4998(2) 0.9329(3) 0.0374(11) Uani 1 1 d . . . . .
N11 N 0.8687(3) 0.5963(2) 0.9272(3) 0.0534(12) Uani 1 1 d . . . . .
H11A H 0.858416 0.588411 0.982693 0.064 Uiso 1 1 calc R . . . .
H11B H 0.905463 0.627353 0.922420 0.064 Uiso 1 1 calc R . . . .
C8 C 0.4086(3) 0.4302(2) 0.5750(3) 0.0318(10) Uani 1 1 d . . . . .
H8 H 0.432217 0.469960 0.569078 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3507(3) 0.4151(2) 0.6325(3) 0.0376(11) Uani 1 1 d . . . . .
H7 H 0.327460 0.441643 0.672166 0.045 Uiso 1 1 calc R . . . .
C1 C 0.5898(3) 0.3558(2) 0.3633(3) 0.0317(10) Uani 1 1 d . . . . .
C34 C 0.5801(3) 0.3068(2) 0.8384(3) 0.0386(11) Uani 1 1 d . . . . .
H34 H 0.554764 0.272125 0.861577 0.046 Uiso 1 1 calc R . . . .
F9A F 1.0063(13) 0.4480(7) 0.5309(13) 0.102(6) Uani 0.4 1 d . . P B 2
C33 C 0.6664(3) 0.3025(2) 0.8165(3) 0.0339(11) Uani 1 1 d . . . . .
H33 H 0.700118 0.264822 0.823101 0.041 Uiso 1 1 calc R . . . .
C24 C 0.7965(4) 0.5542(3) 0.5942(4) 0.0471(14) Uani 1 1 d . . . . .
H24 H 0.758669 0.530649 0.541198 0.056 Uiso 1 1 calc R . . . .
C11 C 0.6499(4) 0.2731(2) 0.5559(3) 0.0407(12) Uani 1 1 d . . . . .
H11 H 0.705934 0.291609 0.547798 0.049 Uiso 1 1 calc R . . . .
O3 O 0.9198(3) 0.2947(2) 0.5405(3) 0.0783(14) Uani 1 1 d . . . . .
O4 O 1.0867(3) 0.3081(2) 0.5819(4) 0.0911(18) Uani 1 1 d . . . . .
C6 C 0.3345(4) 0.3534(2) 0.6192(4) 0.0403(12) Uani 1 1 d . . . . .
H6 H 0.297212 0.329047 0.648648 0.048 Uiso 1 1 calc R . . . .
C35 C 0.5318(3) 0.3613(2) 0.8264(3) 0.0367(11) Uani 1 1 d . . . . .
H35 H 0.472656 0.364806 0.840982 0.044 Uiso 1 1 calc R . . . .
C36 C 0.5709(3) 0.4113(2) 0.7925(3) 0.0357(11) Uani 1 1 d . . . . .
H36 H 0.537299 0.449141 0.783643 0.043 Uiso 1 1 calc R . . . .
C10 C 0.6488(5) 0.2194(2) 0.6073(4) 0.0494(14) Uani 1 1 d . . . . .
H10 H 0.702305 0.194613 0.639674 0.059 Uiso 1 1 calc R . . . .
C20A C 0.8460(4) 0.5769(2) 0.7586(4) 0.0418(12) Uani 1 1 d . . . . .
C19 C 0.8290(4) 0.5617(2) 0.8510(4) 0.0383(11) Uani 1 1 d . . . . .
O1 O 1.0211(5) 0.2106(2) 0.5583(4) 0.1004(19) Uani 1 1 d . . . . .
C9 C 0.5549(5) 0.2101(2) 0.6013(4) 0.0493(14) Uani 1 1 d . . . . .
H9 H 0.530886 0.177082 0.629789 0.059 Uiso 1 1 calc R . . . .
C18 C 0.7905(4) 0.4514(3) 0.9915(4) 0.0488(14) Uani 1 1 d . . . . .
C23 C 0.8548(5) 0.6000(3) 0.5776(5) 0.0575(17) Uani 1 1 d . . . . .
H23 H 0.855733 0.608265 0.513578 0.069 Uiso 1 1 calc R . . . .
C4 C 0.2754(4) 0.2709(2) 0.2521(4) 0.0430(12) Uani 1 1 d . . . . .
H4 H 0.229003 0.261285 0.192157 0.052 Uiso 1 1 calc R . . . .
C14 C 0.6740(4) 0.5300(3) 0.9559(4) 0.0453(13) Uani 1 1 d . . . . .
F6B F 0.9859(5) 0.4550(4) 0.8563(5) 0.0587(19) Uani 0.5 1 d . . P B 1
C25 C 0.9004(4) 0.4197(2) 0.7093(4) 0.0475(14) Uani 1 1 d . . . . .
C15 C 0.6444(4) 0.5129(3) 1.0339(4) 0.0551(16) Uani 1 1 d . . . . .
C16 C 0.6889(5) 0.4644(3) 1.0901(4) 0.0641(19) Uani 1 1 d . . . . .
C5 C 0.2812(4) 0.2482(2) 0.3419(4) 0.0432(12) Uani 1 1 d . . . . .
H5 H 0.238226 0.219326 0.355490 0.052 Uiso 1 1 calc R . . . .
C21 C 0.9077(5) 0.6216(3) 0.7468(5) 0.0612(17) Uani 1 1 d . . . . .
H21 H 0.946947 0.643864 0.800503 0.073 Uiso 1 1 calc R . . . .
F8A F 1.1731(9) 0.4455(7) 0.6851(14) 0.110(5) Uani 0.4 1 d . . P B 2
C30 C 0.8999(4) 0.4201(3) 0.6132(5) 0.0562(17) Uani 1 1 d . . . . .
B1 B 0.3935(5) 0.2692(3) 0.5186(4) 0.0442(14) Uani 1 1 d . . . . .
H1 H 0.357449 0.237417 0.543218 0.053 Uiso 1 1 calc R . . . .
C22 C 0.9107(5) 0.6334(3) 0.6526(6) 0.068(2) Uani 1 1 d . . . . .
H22 H 0.951683 0.664410 0.641456 0.082 Uiso 1 1 calc R . . . .
C29A C 1.011(2) 0.4374(12) 0.623(2) 0.054(6) Uani 0.4 1 d . . P B 2
C17 C 0.7623(5) 0.4342(3) 1.0699(4) 0.0593(17) Uani 1 1 d . . . . .
F6A F 0.9924(5) 0.4021(6) 0.8882(7) 0.093(3) Uani 0.5 1 d . . P B 2
F7B F 1.1446(5) 0.4709(6) 0.8021(7) 0.132(4) Uani 0.6 1 d . . P B 1
C28A C 1.0854(19) 0.4336(11) 0.699(3) 0.069(7) Uani 0.4 1 d . . P B 2
C26B C 0.9810(10) 0.4457(8) 0.7607(10) 0.048(4) Uani 0.5 1 d . . P B 1
C27A C 1.0817(13) 0.4227(10) 0.7860(18) 0.066(6) Uani 0.4 1 d . . P B 2
F7A F 1.1629(6) 0.4146(7) 0.8672(10) 0.098(4) Uani 0.4 1 d . . P B 2
O5B O 1.0952(8) 0.3293(5) 0.8857(8) 0.025(2) Uani 0.25 1 d . . P C 2
H5BA H 1.094633 0.299603 0.925355 0.038 Uiso 0.25 1 d G . P C 2
H5BB H 1.075029 0.312731 0.828596 0.038 Uiso 0.25 1 d G . P C 2
F8B F 1.1331(6) 0.4625(4) 0.6121(7) 0.082(2) Uani 0.6 1 d . . P B 1
F9B F 0.9674(7) 0.4254(5) 0.4821(6) 0.072(3) Uani 0.6 1 d . . P B 1
C28B C 1.0589(13) 0.4505(9) 0.6442(17) 0.057(5) Uani 0.6 1 d . . P B 1
C27B C 1.0614(9) 0.4555(7) 0.7364(12) 0.064(4) Uani 0.6 1 d . . P B 1
C26 C 0.9928(10) 0.4158(9) 0.7983(13) 0.063(4) Uani 0.5 1 d . . P B 2
C29B C 0.9737(9) 0.4314(6) 0.5765(9) 0.036(3) Uani 0.6 1 d . . P B 1


_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 N13 2.005(4) . ?
Co1 N12 2.002(4) . ?
Co1 N9 1.974(4) . ?
Co1 N10 2.015(4) . ?
Co1 N2 1.983(4) 3_666 ?
Co1 N15 1.998(4) . ?
Fe1 N6 1.996(4) . ?
Fe1 N3 1.990(4) . ?
Fe1 N8 1.986(4) . ?
Fe1 C12 1.885(5) . ?
Fe1 C2 1.871(5) . ?
Fe1 C1 1.917(5) . ?
Cl1 O2 1.429(4) . ?
Cl1 O3 1.424(4) . ?
Cl1 O4 1.416(5) . ?
Cl1 O1 1.435(5) . ?
F5 C18 1.333(7) . ?
N13 C31 1.314(6) . ?
N13 C25 1.413(6) . ?
F1 C14 1.341(6) . ?
O5A H5AA 0.8702 . ?
O5A H5AB 0.8700 . ?
F2 C15 1.338(7) . ?
N12 C24 1.341(6) . ?
N12 C20A 1.368(7) . ?
N9 C12 1.156(6) . ?
N10 C13 1.418(6) . ?
N10 C19 1.314(6) . ?
N2 C2 1.167(6) . ?
N6 N5 1.356(5) . ?
N6 C8 1.329(6) . ?
N3 N4 1.356(5) . ?
N3 C3 1.337(6) . ?
N15 C32 1.348(6) . ?
N15 C36 1.336(6) . ?
N5 C6 1.344(6) . ?
N5 B1 1.548(7) . ?
F3 C16 1.342(6) . ?
N8 N7 1.364(6) . ?
N8 C11 1.333(6) . ?
N4 C5 1.349(6) . ?
N4 B1 1.536(7) . ?
F4 C17 1.327(7) . ?
N1 C1 1.158(6) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.318(6) . ?
N7 C9 1.349(6) . ?
N7 B1 1.530(8) . ?
F10 C30 1.307(8) . ?
C31 C32 1.486(6) . ?
C32 C33 1.380(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(7) . ?
C13 C18 1.387(7) . ?
C13 C14 1.372(7) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C19 1.320(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.393(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.374(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.390(6) . ?
C34 C35 1.368(7) . ?
F9A C29A 1.34(3) . ?
C33 H33 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.383(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.395(7) . ?
C6 H6 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.392(7) . ?
C36 H36 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.359(8) . ?
C20A C19 1.473(7) . ?
C20A C21 1.374(7) . ?
C9 H9 0.9500 . ?
C18 C17 1.375(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.358(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(8) . ?
C14 C15 1.379(8) . ?
F6B C26B 1.382(16) . ?
C25 C30 1.392(8) . ?
C25 C26B 1.315(16) . ?
C25 C26 1.560(17) . ?
C15 C16 1.375(9) . ?
C16 C17 1.362(10) . ?
C5 H5 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.403(9) . ?
F8A C28A 1.37(2) . ?
C30 C29A 1.63(3) . ?
C30 C29B 1.359(13) . ?
B1 H1 1.0000 . ?
C22 H22 0.9500 . ?
C29A C28A 1.29(4) . ?
F6A C26 1.341(19) . ?
F7B C27B 1.339(14) . ?
C28A C27A 1.31(4) . ?
C26B C27B 1.34(2) . ?
C27A F7A 1.41(3) . ?
C27A C26 1.37(2) . ?
O5B H5BA 0.8699 . ?
O5B H5BB 0.8699 . ?
F8B C28B 1.326(19) . ?
F9B C29B 1.352(15) . ?
C28B C27B 1.33(3) . ?
C28B C29B 1.392(19) . ?

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
N13 Co1 N10 95.03(15) . . ?
N12 Co1 N13 94.95(15) . . ?
N12 Co1 N10 79.71(17) . . ?
N9 Co1 N13 88.20(15) . . ?
N9 Co1 N12 97.14(17) . . ?
N9 Co1 N10 175.66(16) . . ?
N9 Co1 N2 85.85(15) . 3_666 ?
N9 Co1 N15 90.10(15) . . ?
N2 Co1 N13 172.55(15) 3_666 . ?
N2 Co1 N12 90.25(15) 3_666 . ?
N2 Co1 N10 91.15(15) 3_666 . ?
N2 Co1 N15 96.00(15) 3_666 . ?
N15 Co1 N13 79.51(15) . . ?
N15 Co1 N12 170.77(16) . . ?
N15 Co1 N10 93.33(15) . . ?
N3 Fe1 N6 88.09(15) . . ?
N8 Fe1 N6 87.47(15) . . ?
N8 Fe1 N3 87.29(16) . . ?
C12 Fe1 N6 86.67(17) . . ?
C12 Fe1 N3 174.20(17) . . ?
C12 Fe1 N8 90.01(17) . . ?
C12 Fe1 C1 89.62(19) . . ?
C2 Fe1 N6 91.46(17) . . ?
C2 Fe1 N3 87.89(17) . . ?
C2 Fe1 N8 175.10(18) . . ?
C2 Fe1 C12 94.70(19) . . ?
C2 Fe1 C1 90.52(19) . . ?
C1 Fe1 N6 175.92(17) . . ?
C1 Fe1 N3 95.55(17) . . ?
C1 Fe1 N8 90.85(17) . . ?
O2 Cl1 O1 110.3(3) . . ?
O3 Cl1 O2 109.0(3) . . ?
O3 Cl1 O1 108.8(3) . . ?
O4 Cl1 O2 108.9(3) . . ?
O4 Cl1 O3 110.9(3) . . ?
O4 Cl1 O1 108.9(4) . . ?
C31 N13 Co1 116.5(3) . . ?
C31 N13 C25 119.5(4) . . ?
C25 N13 Co1 123.3(3) . . ?
H5AA O5A H5AB 104.5 . . ?
C24 N12 Co1 125.7(4) . . ?
C24 N12 C20A 118.5(5) . . ?
C20A N12 Co1 115.7(3) . . ?
C12 N9 Co1 156.7(3) . . ?
C13 N10 Co1 124.3(3) . . ?
C19 N10 Co1 115.9(3) . . ?
C19 N10 C13 119.1(4) . . ?
C2 N2 Co1 145.3(3) . 3_666 ?
N5 N6 Fe1 120.7(3) . . ?
C8 N6 Fe1 132.4(3) . . ?
C8 N6 N5 106.8(4) . . ?
N4 N3 Fe1 119.7(3) . . ?
C3 N3 Fe1 132.9(3) . . ?
C3 N3 N4 106.6(4) . . ?
C32 N15 Co1 115.8(3) . . ?
C36 N15 Co1 125.1(3) . . ?
C36 N15 C32 119.1(4) . . ?
N6 N5 B1 117.5(4) . . ?
C6 N5 N6 109.8(4) . . ?
C6 N5 B1 132.7(4) . . ?
N7 N8 Fe1 119.9(3) . . ?
C11 N8 Fe1 133.3(4) . . ?
C11 N8 N7 106.8(4) . . ?
N3 N4 B1 118.9(4) . . ?
C5 N4 N3 109.3(4) . . ?
C5 N4 B1 131.4(5) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N8 N7 B1 118.6(4) . . ?
C9 N7 N8 109.1(5) . . ?
C9 N7 B1 132.3(5) . . ?
N9 C12 Fe1 172.0(4) . . ?
N13 C31 N14 126.0(4) . . ?
N13 C31 C32 114.0(4) . . ?
N14 C31 C32 120.0(4) . . ?
N15 C32 C31 113.5(4) . . ?
N15 C32 C33 121.9(4) . . ?
C33 C32 C31 124.5(4) . . ?
N2 C2 Fe1 173.3(4) . . ?
N3 C3 H3 124.7 . . ?
N3 C3 C4 110.6(5) . . ?
C4 C3 H3 124.7 . . ?
C18 C13 N10 120.2(5) . . ?
C14 C13 N10 121.9(4) . . ?
C14 C13 C18 117.8(5) . . ?
H11A N11 H11B 120.0 . . ?
C19 N11 H11A 120.0 . . ?
C19 N11 H11B 120.0 . . ?
N6 C8 H8 124.9 . . ?
N6 C8 C7 110.2(4) . . ?
C7 C8 H8 124.9 . . ?
C8 C7 H7 127.5 . . ?
C6 C7 C8 105.0(4) . . ?
C6 C7 H7 127.5 . . ?
N1 C1 Fe1 175.9(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C32 C33 C34 118.5(4) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
N12 C24 H24 119.3 . . ?
N12 C24 C23 121.4(6) . . ?
C23 C24 H24 119.3 . . ?
N8 C11 H11 125.1 . . ?
N8 C11 C10 109.8(5) . . ?
C10 C11 H11 125.1 . . ?
N5 C6 C7 108.3(4) . . ?
N5 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(4) . . ?
C36 C35 H35 120.6 . . ?
N15 C36 C35 121.9(5) . . ?
N15 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C11 C10 H10 127.3 . . ?
C9 C10 C11 105.5(5) . . ?
C9 C10 H10 127.3 . . ?
N12 C20A C19 112.8(4) . . ?
N12 C20A C21 122.4(5) . . ?
C21 C20A C19 124.8(5) . . ?
N10 C19 N11 125.6(5) . . ?
N10 C19 C20A 115.6(5) . . ?
N11 C19 C20A 118.7(5) . . ?
N7 C9 C10 108.8(5) . . ?
N7 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
F5 C18 C13 120.1(5) . . ?
F5 C18 C17 118.7(5) . . ?
C17 C18 C13 121.2(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23 119.9 . . ?
C3 C4 H4 127.7 . . ?
C5 C4 C3 104.6(5) . . ?
C5 C4 H4 127.7 . . ?
F1 C14 C13 119.9(4) . . ?
F1 C14 C15 118.5(5) . . ?
C13 C14 C15 121.6(5) . . ?
N13 C25 C26 112.2(7) . . ?
C30 C25 N13 122.1(5) . . ?
C30 C25 C26 124.8(7) . . ?
C26B C25 N13 127.5(8) . . ?
C26B C25 C30 107.4(8) . . ?
F2 C15 C14 120.0(6) . . ?
F2 C15 C16 120.8(6) . . ?
C16 C15 C14 119.2(6) . . ?
F3 C16 C15 119.0(7) . . ?
F3 C16 C17 120.5(7) . . ?
C17 C16 C15 120.5(5) . . ?
N4 C5 C4 108.9(5) . . ?
N4 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
C20A C21 H21 121.1 . . ?
C20A C21 C22 117.8(6) . . ?
C22 C21 H21 121.1 . . ?
F10 C30 C25 120.3(5) . . ?
F10 C30 C29A 137.6(11) . . ?
F10 C30 C29B 110.8(8) . . ?
C25 C30 C29A 102.1(12) . . ?
C29B C30 C25 128.9(8) . . ?
N5 B1 H1 111.6 . . ?
N4 B1 N5 106.6(4) . . ?
N4 B1 H1 111.6 . . ?
N7 B1 N5 107.8(5) . . ?
N7 B1 N4 107.4(4) . . ?
N7 B1 H1 111.6 . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
F9A C29A C30 102(2) . . ?
C28A C29A F9A 130(3) . . ?
C28A C29A C30 128(2) . . ?
F4 C17 C18 119.9(7) . . ?
F4 C17 C16 120.4(6) . . ?
C16 C17 C18 119.7(6) . . ?
C29A C28A F8A 116(3) . . ?
C29A C28A C27A 124(2) . . ?
C27A C28A F8A 119(3) . . ?
C25 C26B F6B 113.5(11) . . ?
C25 C26B C27B 128.5(13) . . ?
C27B C26B F6B 117.2(12) . . ?
C28A C27A F7A 124.4(19) . . ?
C28A C27A C26 118(2) . . ?
C26 C27A F7A 118(2) . . ?
H5BA O5B H5BB 104.5 . . ?
F8B C28B C27B 123.9(16) . . ?
F8B C28B C29B 117.3(16) . . ?
C27B C28B C29B 118.7(14) . . ?
C26B C27B F7B 122.0(15) . . ?
C28B C27B F7B 118.6(15) . . ?
C28B C27B C26B 119.4(13) . . ?
F6A C26 C25 124.1(10) . . ?
F6A C26 C27A 115.7(17) . . ?
C27A C26 C25 120.0(16) . . ?
C30 C29B F9B 124.0(11) . . ?
C30 C29B C28B 114.8(12) . . ?
F9B C29B C28B 121.1(12) . . ?

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 N13 C31 N14 172.0(4) . . . . ?
Co1 N13 C31 C32 -8.4(5) . . . . ?
Co1 N13 C25 C30 -73.6(6) . . . . ?
Co1 N13 C25 C26B 84.0(11) . . . . ?
Co1 N13 C25 C26 117.2(9) . . . . ?
Co1 N12 C24 C23 -178.2(4) . . . . ?
Co1 N12 C20A C19 -4.9(5) . . . . ?
Co1 N12 C20A C21 176.0(4) . . . . ?
Co1 N10 C13 C18 86.8(5) . . . . ?
Co1 N10 C13 C14 -89.1(5) . . . . ?
Co1 N10 C19 N11 174.5(4) . . . . ?
Co1 N10 C19 C20A -4.3(5) . . . . ?
Co1 N15 C32 C31 2.4(5) . . . . ?
Co1 N15 C32 C33 -176.4(3) . . . . ?
Co1 N15 C36 C35 177.6(3) . . . . ?
Fe1 N6 N5 C6 178.0(3) . . . . ?
Fe1 N6 N5 B1 0.7(5) . . . . ?
Fe1 N6 C8 C7 -177.6(3) . . . . ?
Fe1 N3 N4 C5 170.9(3) . . . . ?
Fe1 N3 N4 B1 -3.4(5) . . . . ?
Fe1 N3 C3 C4 -169.5(3) . . . . ?
Fe1 N8 N7 C9 -179.6(3) . . . . ?
Fe1 N8 N7 B1 -0.7(5) . . . . ?
Fe1 N8 C11 C10 179.9(3) . . . . ?
F5 C18 C17 F4 2.1(8) . . . . ?
F5 C18 C17 C16 -179.6(5) . . . . ?
N13 C31 C32 N15 3.9(5) . . . . ?
N13 C31 C32 C33 -177.3(4) . . . . ?
N13 C25 C30 F10 -5.6(9) . . . . ?
N13 C25 C30 C29A 174.8(9) . . . . ?
N13 C25 C30 C29B 175.2(8) . . . . ?
N13 C25 C26B F6B 12.5(18) . . . . ?
N13 C25 C26B C27B -178.1(14) . . . . ?
N13 C25 C26 F6A 4(2) . . . . ?
N13 C25 C26 C27A 179.8(15) . . . . ?
F1 C14 C15 F2 0.8(8) . . . . ?
F1 C14 C15 C16 -178.9(5) . . . . ?
F2 C15 C16 F3 -0.9(8) . . . . ?
F2 C15 C16 C17 -178.7(5) . . . . ?
N12 C24 C23 C22 1.3(8) . . . . ?
N12 C20A C19 N10 6.1(6) . . . . ?
N12 C20A C19 N11 -172.8(4) . . . . ?
N12 C20A C21 C22 3.3(8) . . . . ?
N10 C13 C18 F5 4.5(7) . . . . ?
N10 C13 C18 C17 -176.2(5) . . . . ?
N10 C13 C14 F1 -5.5(8) . . . . ?
N10 C13 C14 C15 175.6(5) . . . . ?
N6 N5 C6 C7 -0.2(5) . . . . ?
N6 N5 B1 N4 -58.2(6) . . . . ?
N6 N5 B1 N7 56.9(5) . . . . ?
N6 C8 C7 C6 0.2(5) . . . . ?
N3 N4 C5 C4 0.7(5) . . . . ?
N3 N4 B1 N5 60.3(6) . . . . ?
N3 N4 B1 N7 -55.1(5) . . . . ?
N3 C3 C4 C5 -0.3(5) . . . . ?
N15 C32 C33 C34 -2.1(7) . . . . ?
N5 N6 C8 C7 -0.3(5) . . . . ?
F3 C16 C17 F4 -1.0(9) . . . . ?
F3 C16 C17 C18 -179.2(5) . . . . ?
N8 N7 C9 C10 -0.4(6) . . . . ?
N8 N7 B1 N5 -57.2(5) . . . . ?
N8 N7 B1 N4 57.4(6) . . . . ?
N8 C11 C10 C9 -0.6(6) . . . . ?
N4 N3 C3 C4 0.7(5) . . . . ?
N14 C31 C32 N15 -176.5(4) . . . . ?
N14 C31 C32 C33 2.3(7) . . . . ?
N7 N8 C11 C10 0.3(5) . . . . ?
F10 C30 C29A F9A 11(2) . . . . ?
F10 C30 C29A C28A -161(2) . . . . ?
F10 C30 C29B F9B -5.2(14) . . . . ?
F10 C30 C29B C28B 174.5(13) . . . . ?
C31 N13 C25 C30 96.7(6) . . . . ?
C31 N13 C25 C26B -105.7(11) . . . . ?
C31 N13 C25 C26 -72.5(9) . . . . ?
C31 C32 C33 C34 179.2(4) . . . . ?
C32 N15 C36 C35 -0.3(6) . . . . ?
C3 N3 N4 C5 -0.9(5) . . . . ?
C3 N3 N4 B1 -175.1(4) . . . . ?
C3 C4 C5 N4 -0.2(5) . . . . ?
C13 N10 C19 N11 4.0(7) . . . . ?
C13 N10 C19 C20A -174.8(4) . . . . ?
C13 C18 C17 F4 -177.2(5) . . . . ?
C13 C18 C17 C16 1.1(9) . . . . ?
C13 C14 C15 F2 179.7(5) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C8 N6 N5 C6 0.3(5) . . . . ?
C8 N6 N5 B1 -177.0(4) . . . . ?
C8 C7 C6 N5 0.0(5) . . . . ?
C34 C35 C36 N15 -0.4(7) . . . . ?
F9A C29A C28A F8A 4(4) . . . . ?
F9A C29A C28A C27A -180(2) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C24 N12 C20A C19 175.9(4) . . . . ?
C24 N12 C20A C21 -3.2(7) . . . . ?
C24 C23 C22 C21 -1.1(9) . . . . ?
C11 N8 N7 C9 0.0(5) . . . . ?
C11 N8 N7 B1 179.0(4) . . . . ?
C11 C10 C9 N7 0.6(6) . . . . ?
C6 N5 B1 N4 125.2(5) . . . . ?
C6 N5 B1 N7 -119.7(6) . . . . ?
C35 C34 C33 C32 1.4(7) . . . . ?
C36 N15 C32 C31 -179.6(4) . . . . ?
C36 N15 C32 C33 1.6(6) . . . . ?
C20A N12 C24 C23 0.8(7) . . . . ?
C20A C21 C22 C23 -1.1(9) . . . . ?
C19 N10 C13 C18 -103.6(6) . . . . ?
C19 N10 C13 C14 80.5(6) . . . . ?
C19 C20A C21 C22 -175.7(5) . . . . ?
C9 N7 B1 N5 121.5(5) . . . . ?
C9 N7 B1 N4 -124.0(5) . . . . ?
C18 C13 C14 F1 178.5(5) . . . . ?
C18 C13 C14 C15 -0.4(8) . . . . ?
C14 C13 C18 F5 -179.4(5) . . . . ?
C14 C13 C18 C17 -0.1(8) . . . . ?
C14 C15 C16 F3 178.8(5) . . . . ?
C14 C15 C16 C17 1.0(9) . . . . ?
F6B C26B C27B F7B 3(3) . . . . ?
F6B C26B C27B C28B -176.3(16) . . . . ?
C25 N13 C31 N14 1.1(7) . . . . ?
C25 N13 C31 C32 -179.4(4) . . . . ?
C25 C30 C29A F9A -169.8(13) . . . . ?
C25 C30 C29A C28A 18(3) . . . . ?
C25 C30 C29B F9B 174.0(9) . . . . ?
C25 C30 C29B C28B -6.2(18) . . . . ?
C25 C26B C27B F7B -165.9(14) . . . . ?
C25 C26B C27B C28B 15(3) . . . . ?
C15 C16 C17 F4 176.7(5) . . . . ?
C15 C16 C17 C18 -1.5(9) . . . . ?
C5 N4 B1 N5 -112.5(6) . . . . ?
C5 N4 B1 N7 132.1(5) . . . . ?
C21 C20A C19 N10 -174.9(5) . . . . ?
C21 C20A C19 N11 6.2(8) . . . . ?
F8A C28A C27A F7A -8(4) . . . . ?
F8A C28A C27A C26 174.9(18) . . . . ?
C30 C25 C26B F6B 172.7(10) . . . . ?
C30 C25 C26B C27B -18(2) . . . . ?
C30 C25 C26 F6A -164.7(13) . . . . ?
C30 C25 C26 C27A 11(2) . . . . ?
C30 C29A C28A F8A 173.7(17) . . . . ?
C30 C29A C28A C27A -10(4) . . . . ?
B1 N5 C6 C7 176.6(5) . . . . ?
B1 N4 C5 C4 174.0(5) . . . . ?
B1 N7 C9 C10 -179.1(5) . . . . ?
C29A C28A C27A F7A 176(2) . . . . ?
C29A C28A C27A C26 -1(4) . . . . ?
C28A C27A C26 C25 1(3) . . . . ?
C28A C27A C26 F6A 177(2) . . . . ?
C26B C25 C30 F10 -167.1(9) . . . . ?
C26B C25 C30 C29B 13.7(13) . . . . ?
F7A C27A C26 C25 -175.8(14) . . . . ?
F7A C27A C26 F6A 0(3) . . . . ?
F8B C28B C27B F7B -3(3) . . . . ?
F8B C28B C27B C26B 176.1(17) . . . . ?
F8B C28B C29B C30 -179.6(12) . . . . ?
F8B C28B C29B F9B 0(3) . . . . ?
C27B C28B C29B C30 0(3) . . . . ?
C27B C28B C29B F9B -179.9(14) . . . . ?
C26 C25 C30 F10 162.2(10) . . . . ?
C26 C25 C30 C29A -17.4(14) . . . . ?
C29B C28B C27B F7B 176.7(16) . . . . ?
C29B C28B C27B C26B -4(3) . . . . ?

