# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Complex-1_103K
_database_code_depnum_ccdc_archive 'CCDC 2270783'
loop_
_audit_author_name
_audit_author_address
'Jyoti Yadav'
;IISER Bhopal
India
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_audit_creation_date             2023-11-07
_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         'C42 H34 B2 Co Fe2 N24, 1.5(H2 O), 2(O)'
_chemical_formula_sum            'C42 H37 B2 Co Fe2 N24 O3.50'
_chemical_formula_weight         1126.20
_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'
Co Co 0.3494 0.9721 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.176(4)
_cell_length_b                   13.726(4)
_cell_length_c                   16.323(5)
_cell_angle_alpha                68.781(9)
_cell_angle_beta                 86.578(10)
_cell_angle_gamma                79.806(10)
_cell_volume                     2502.9(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3409
_cell_measurement_temperature    103.00
_cell_measurement_theta_max      20.76
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0774 after correction.
The Ratio of minimum to maximum transmission is 0.8273.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_av_unetI/netI     0.1473
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31092
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.758
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      103.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.966
_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                5228
_reflns_number_total             10307
_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       
'Bruker Instrument Server (BIS) V6.2.15/2021-03-15'
_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         0.669
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         10307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      0.971
_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)+(0.0661P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: C29A(0.67) H29A(0.67) C30A(0.67) H30A(0.67) O1(0.5) H1B(0.5)
 H1C(0.5) O4(0.5) O2(0.5) O5A(0.5) C30B(0.33) H30B(0.33) C29B(0.33) H29B(0.33)
 O5B(0.3) O5C(0.2)
3.a Free rotating group:
 O3(H3A,H3B), O1(H1B,H1C)
3.b Ternary CH refined with riding coordinates:
 B2(H2A), B1(H1A)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C37(H37), C15(H15), C7(H7), C18(H18), C39(H39), C34(H34), C28(H28),
 C36(H36), C23(H23), C1(H1), C38(H38), C17(H17), C35(H35), C40(H40), C24(H24),
 C3(H3), C6(H6), C42(H42), C26(H26), C5(H5), C27(H27), C9(H9), C2(H2), C20(H20),
  C41(H41), C8(H8), C21(H21), C13(H13), C14(H14), C29A(H29A), C30A(H30A),
 C30B(H30B), C29B(H29B)
;
_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
Co2 Co 1.000000 0.000000 1.000000 0.0268(3) Uani 1 2 d S T P . .
Co1 Co 0.000000 0.500000 0.000000 0.0321(3) Uani 1 2 d S T P . .
Fe1 Fe -0.00736(7) 0.85194(7) -0.24147(5) 0.0312(2) Uani 1 1 d . . . . .
Fe2 Fe 0.81935(7) -0.30734(7) 1.20261(5) 0.0380(3) Uani 1 1 d . . . . .
N1 N -0.0443(4) 0.9808(4) -0.3467(3) 0.0366(12) Uani 1 1 d . . . . .
N3 N -0.0393(4) 0.7677(4) -0.3102(3) 0.0308(11) Uani 1 1 d . . . . .
N5 N -0.1653(4) 0.8683(4) -0.2103(3) 0.0355(12) Uani 1 1 d . . . . .
N4 N -0.1327(4) 0.7985(4) -0.3597(3) 0.0344(12) Uani 1 1 d . . . . .
N2 N -0.1316(4) 0.9895(4) -0.3989(3) 0.0358(12) Uani 1 1 d . . . . .
N22 N 0.9348(4) -0.3603(4) 1.3681(3) 0.0355(12) Uani 1 1 d . . . . .
N20 N 0.7715(4) -0.4452(4) 1.3786(3) 0.0374(12) Uani 1 1 d . . . . .
N9 N 0.0343(4) 0.6466(4) -0.0835(3) 0.0379(12) Uani 1 1 d . . . . .
N12 N 0.5167(4) 0.2895(4) 0.4723(3) 0.0372(12) Uani 1 1 d . . . . .
N7 N 0.0319(4) 0.9526(4) -0.1100(3) 0.0370(12) Uani 1 1 d . . . . .
N21 N 0.9501(4) -0.3375(4) 1.2793(3) 0.0399(13) Uani 1 1 d . . . . .
N13 N 0.4875(4) 0.3391(4) 0.5228(3) 0.0398(13) Uani 1 1 d . . . . .
N6 N -0.2441(4) 0.8941(4) -0.2739(3) 0.0367(12) Uani 1 1 d . . . . .
N11 N 0.2958(4) 0.4182(4) 0.1499(3) 0.0438(14) Uani 1 1 d . . . . .
N19 N 0.7660(4) -0.4302(4) 1.2908(3) 0.0391(12) Uani 1 1 d . . . . .
N18 N 0.9387(4) -0.4374(4) 1.0962(3) 0.0385(12) Uani 1 1 d . . . . .
N23 N 0.7414(4) -0.2171(4) 1.2650(3) 0.0437(13) Uani 1 1 d . . . . .
N10 N 0.1601(4) 0.4611(4) 0.0547(3) 0.0374(12) Uani 1 1 d . . . . .
N24 N 0.7468(4) -0.2538(4) 1.3551(3) 0.0405(13) Uani 1 1 d . . . . .
N16 N 0.9183(5) -0.1257(4) 1.0661(3) 0.0477(14) Uani 1 1 d . . . . .
N8 N 0.2384(5) 0.8318(5) -0.2954(3) 0.0521(15) Uani 1 1 d . . . . .
C12 C 0.0250(5) 0.7256(5) -0.1417(4) 0.0343(14) Uani 1 1 d . . . . .
C33 C 0.8947(5) -0.3903(5) 1.1383(4) 0.0353(14) Uani 1 1 d . . . . .
C19 C 0.4553(5) 0.3299(5) 0.3913(4) 0.0376(15) Uani 1 1 d . . . . .
N17 N 0.6155(5) -0.2604(5) 1.0843(4) 0.0560(16) Uani 1 1 d . . . . .
C4 C 0.0065(5) 0.6713(5) -0.3093(4) 0.0371(14) Uani 1 1 d . . . . .
H4 H 0.072868 0.630740 -0.278494 0.045 Uiso 1 1 calc R . . . .
C22 C 0.5502(5) 0.2938(5) 0.6037(4) 0.0361(14) Uani 1 1 d . . . . .
C37 C 1.0591(5) -0.3353(5) 1.2647(4) 0.0399(15) Uani 1 1 d . . . . .
H37 H 1.093649 -0.322322 1.208899 0.048 Uiso 1 1 calc R . . . .
C10 C 0.0236(5) 0.9191(5) -0.1646(4) 0.0339(14) Uani 1 1 d . . . . .
N15 N 0.8503(4) 0.0889(6) 0.9418(3) 0.0636(19) Uani 1 1 d . . . . .
C15 C 0.1866(5) 0.4461(5) 0.1360(3) 0.0352(14) Uani 1 1 d . . . . .
H15 H 0.133970 0.454320 0.179318 0.042 Uiso 1 1 calc R . . . .
C7 C -0.2195(5) 0.8590(5) -0.1346(4) 0.0456(16) Uani 1 1 d . . . . .
H7 H -0.184908 0.840374 -0.079084 0.055 Uiso 1 1 calc R . . . .
C18 C 0.3722(5) 0.4156(5) 0.3663(4) 0.0399(15) Uani 1 1 d . . . . .
H18 H 0.350556 0.454260 0.404179 0.048 Uiso 1 1 calc R . . . .
C39 C 1.0324(5) -0.3691(5) 1.4056(4) 0.0390(15) Uani 1 1 d . . . . .
H39 H 1.043620 -0.383054 1.466134 0.047 Uiso 1 1 calc R . . . .
C31 C 0.8773(5) -0.1905(5) 1.1156(4) 0.0396(15) Uani 1 1 d . . . . .
C34 C 0.7301(5) -0.5157(5) 1.2866(4) 0.0398(15) Uani 1 1 d . . . . .
H34 H 0.717027 -0.526435 1.233953 0.048 Uiso 1 1 calc R . . . .
C28 C 0.8176(5) 0.1172(5) 0.8624(4) 0.0388(15) Uani 1 1 d . . . . .
H28 H 0.864249 0.099684 0.819280 0.047 Uiso 1 1 calc R . . . .
C36 C 0.7396(5) -0.5375(5) 1.4262(4) 0.0384(15) Uani 1 1 d . . . . .
H36 H 0.734681 -0.565346 1.488443 0.046 Uiso 1 1 calc R . . . .
C23 C 0.5202(5) 0.3394(5) 0.6643(4) 0.0415(15) Uani 1 1 d . . . . .
H23 H 0.461748 0.398711 0.651773 0.050 Uiso 1 1 calc R . . . .
N14 N 0.7168(5) 0.1716(6) 0.8433(3) 0.080(2) Uani 1 1 d . . . . .
C1 C 0.0051(5) 1.0655(5) -0.3875(4) 0.0404(15) Uani 1 1 d . . . . .
H1 H 0.068758 1.080110 -0.365994 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3541(5) 0.3884(5) 0.2324(4) 0.0393(15) Uani 1 1 d . . . . .
C38 C 1.1147(6) -0.3545(5) 1.3419(4) 0.0438(16) Uani 1 1 d . . . . .
H38 H 1.192005 -0.357122 1.349488 0.053 Uiso 1 1 calc R . . . .
C25 C 0.6595(5) 0.2140(6) 0.7604(4) 0.0497(19) Uani 1 1 d . . . . .
C17 C 0.3192(5) 0.4468(5) 0.2861(4) 0.0409(15) Uani 1 1 d . . . . .
H17 H 0.260870 0.506181 0.268257 0.049 Uiso 1 1 calc R . . . .
C35 C 0.7151(5) -0.5854(5) 1.3707(4) 0.0424(16) Uani 1 1 d . . . . .
H35 H 0.692464 -0.652632 1.386623 0.051 Uiso 1 1 calc R . . . .
C32 C 0.6918(6) -0.2777(5) 1.1279(4) 0.0454(16) Uani 1 1 d . . . . .
C40 C 0.6855(5) -0.1183(5) 1.2379(4) 0.0471(17) Uani 1 1 d . . . . .
H40 H 0.669628 -0.074442 1.178309 0.056 Uiso 1 1 calc R . . . .
C24 C 0.5750(5) 0.2995(6) 0.7451(4) 0.0446(17) Uani 1 1 d . . . . .
H24 H 0.554605 0.330376 0.788534 0.054 Uiso 1 1 calc R . . . .
C3 C -0.1349(6) 1.0778(5) -0.4705(4) 0.0482(17) Uani 1 1 d . . . . .
H3 H -0.187388 1.101586 -0.517292 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1475(5) 0.8387(5) -0.2743(4) 0.0403(16) Uani 1 1 d . . . . .
C6 C -0.1438(6) 0.7212(5) -0.3897(4) 0.0458(17) Uani 1 1 d . . . . .
H6 H -0.202955 0.723430 -0.426078 0.055 Uiso 1 1 calc R . . . .
C42 C 0.6927(5) -0.1759(5) 1.3826(4) 0.0430(16) Uani 1 1 d . . . . .
H42 H 0.683275 -0.180898 1.442090 0.052 Uiso 1 1 calc R . . . .
C26 C 0.6907(6) 0.1680(6) 0.6980(4) 0.0536(18) Uani 1 1 d . . . . .
H26 H 0.749164 0.108913 0.709368 0.064 Uiso 1 1 calc R . . . .
C5 C -0.0564(6) 0.6387(6) -0.3594(4) 0.0465(17) Uani 1 1 d . . . . .
H5 H -0.042421 0.574212 -0.370371 0.056 Uiso 1 1 calc R . . . .
C27 C 0.6343(6) 0.2106(6) 0.6192(4) 0.0538(18) Uani 1 1 d . . . . .
H27 H 0.654797 0.181019 0.574969 0.065 Uiso 1 1 calc R . . . .
C9 C -0.3448(5) 0.9021(6) -0.2375(4) 0.0514(18) Uani 1 1 d . . . . .
H9 H -0.413770 0.919957 -0.268106 0.062 Uiso 1 1 calc R . . . .
C2 C -0.0494(6) 1.1279(5) -0.4644(4) 0.0505(18) Uani 1 1 d . . . . .
H2 H -0.031588 1.192629 -0.505297 0.061 Uiso 1 1 calc R . . . .
C20 C 0.4916(5) 0.2765(6) 0.3346(5) 0.0568(19) Uani 1 1 d . . . . .
H20 H 0.552660 0.219520 0.350890 0.068 Uiso 1 1 calc R . . . .
C41 C 0.6538(5) -0.0893(6) 1.3110(4) 0.0531(18) Uani 1 1 d . . . . .
H41 H 0.613754 -0.023163 1.310740 0.064 Uiso 1 1 calc R . . . .
C8 C -0.3337(6) 0.8805(6) -0.1495(5) 0.060(2) Uani 1 1 d . . . . .
H8 H -0.391488 0.880306 -0.107697 0.071 Uiso 1 1 calc R . . . .
C21 C 0.4394(6) 0.3056(6) 0.2545(4) 0.057(2) Uani 1 1 d . . . . .
H21 H 0.462865 0.268437 0.215808 0.068 Uiso 1 1 calc R . . . .
B2 B 0.8148(6) -0.3613(6) 1.4027(4) 0.0379(17) Uani 1 1 d . . . . .
H2A H 0.812786 -0.378501 1.467753 0.045 Uiso 1 1 calc R . . . .
C13 C 0.2600(6) 0.4383(8) 0.0154(5) 0.075(3) Uani 1 1 d . . . . .
H13 H 0.267482 0.440273 -0.043427 0.090 Uiso 1 1 calc R . . . .
C14 C 0.3458(6) 0.4127(8) 0.0725(5) 0.078(3) Uani 1 1 d . . . . .
H14 H 0.422988 0.394881 0.062053 0.093 Uiso 1 1 calc R . . . .
B1 B -0.2054(6) 0.9037(6) -0.3676(5) 0.0418(18) Uani 1 1 d . . . . .
H1A H -0.270146 0.920351 -0.408129 0.050 Uiso 1 1 calc R . . . .
C29A C 0.6631(8) 0.1420(8) 0.9252(6) 0.047(3) Uani 0.67 1 d . . . A 1
H29A H 0.585307 0.153622 0.936243 0.056 Uiso 0.67 1 calc R . . A 1
C30A C 0.7463(8) 0.0932(8) 0.9849(6) 0.046(3) Uani 0.67 1 d . . . A 1
H30A H 0.736277 0.065889 1.046806 0.055 Uiso 0.67 1 calc R . . A 1
O3 O 0.6088(5) 0.1502(7) 0.1602(4) 0.101(2) Uani 1 1 d . . . . .
H3A H 0.630109 0.204949 0.119637 0.151 Uiso 1 1 d G . . . .
H3B H 0.643351 0.136887 0.209116 0.151 Uiso 1 1 d G . . . .
O1 O 0.4987(9) 0.5751(9) 0.1108(6) 0.062(3) Uani 0.5 1 d . . . . .
H1B H 0.538153 0.514807 0.113055 0.094 Uiso 0.5 1 d G . . . .
H1C H 0.471567 0.609380 0.058046 0.094 Uiso 0.5 1 d G . . . .
O4 O 0.6332(13) 0.3252(9) 0.0195(7) 0.109(5) Uani 0.5 1 d . . . . .
O2 O 0.6485(10) 0.3920(10) 0.1547(8) 0.100(4) Uani 0.5 1 d . . . . .
O5A O 0.8398(9) 0.3047(8) 0.9439(6) 0.066(3) Uani 0.5 1 d . . . B 2
C30B C 0.8195(14) 0.2089(16) 0.9536(10) 0.037(5) Uani 0.33 1 d . . . A 2
H30B H 0.853891 0.231283 0.992960 0.045 Uiso 0.33 1 calc R . . A 2
C29B C 0.7367(15) 0.2657(16) 0.8962(13) 0.047(5) Uani 0.33 1 d . . . A 2
H29B H 0.698504 0.335805 0.885568 0.056 Uiso 0.33 1 calc R . . A 2
O5B O 0.5580(14) 0.1154(17) 1.0141(11) 0.078(6) Uani 0.3 1 d . . . C 2
O5C O 0.566(3) 0.032(2) 0.9883(16) 0.086(9) Uani 0.2 1 d . . . C 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
Co2 N7 2.115(5) 1_646 ?
Co2 N7 2.115(5) 2_666 ?
Co2 N16 2.064(5) 2_757 ?
Co2 N16 2.064(5) . ?
Co2 N15 2.072(5) . ?
Co2 N15 2.072(5) 2_757 ?
Co1 N9 2.080(5) 2_565 ?
Co1 N9 2.080(5) . ?
Co1 N18 2.091(5) 2_656 ?
Co1 N18 2.091(5) 1_464 ?
Co1 N10 2.092(5) 2_565 ?
Co1 N10 2.092(5) . ?
Fe1 N1 1.973(5) . ?
Fe1 N3 1.974(5) . ?
Fe1 N5 1.954(5) . ?
Fe1 C12 1.899(7) . ?
Fe1 C10 1.892(6) . ?
Fe1 C11 1.925(6) . ?
Fe2 N21 1.975(5) . ?
Fe2 N19 1.963(5) . ?
Fe2 N23 1.963(5) . ?
Fe2 C33 1.903(7) . ?
Fe2 C31 1.929(6) . ?
Fe2 C32 1.925(7) . ?
N1 N2 1.363(6) . ?
N1 C1 1.340(7) . ?
N3 N4 1.348(6) . ?
N3 C4 1.337(7) . ?
N5 N6 1.363(6) . ?
N5 C7 1.340(7) . ?
N4 C6 1.348(7) . ?
N4 B1 1.521(9) . ?
N2 C3 1.342(7) . ?
N2 B1 1.530(8) . ?
N22 N21 1.376(6) . ?
N22 C39 1.335(7) . ?
N22 B2 1.536(8) . ?
N20 N19 1.376(6) . ?
N20 C36 1.335(7) . ?
N20 B2 1.526(8) . ?
N9 C12 1.146(7) . ?
N12 N13 1.246(6) . ?
N12 C19 1.434(7) . ?
N7 C10 1.158(7) . ?
N21 C37 1.338(7) . ?
N13 C22 1.439(7) . ?
N6 C9 1.335(7) . ?
N6 B1 1.539(8) . ?
N11 C15 1.326(7) . ?
N11 C16 1.449(7) . ?
N11 C14 1.389(8) . ?
N19 C34 1.348(7) . ?
N18 C33 1.154(7) . ?
N23 N24 1.372(6) . ?
N23 C40 1.331(8) . ?
N10 C15 1.318(7) . ?
N10 C13 1.380(8) . ?
N24 C42 1.357(8) . ?
N24 B2 1.511(9) . ?
N16 C31 1.132(7) . ?
N8 C11 1.137(7) . ?
C19 C18 1.362(8) . ?
C19 C20 1.385(9) . ?
N17 C32 1.143(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(8) . ?
C22 C23 1.353(8) . ?
C22 C27 1.351(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(8) . ?
N15 C28 1.277(7) . ?
N15 C30A 1.415(10) . ?
N15 C30B 1.70(2) . ?
C15 H15 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.386(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.382(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(8) . ?
C28 H28 0.9500 . ?
C28 N14 1.309(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.369(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(8) . ?
N14 C25 1.435(8) . ?
N14 C29A 1.406(9) . ?
N14 C29B 1.85(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.368(9) . ?
C16 C17 1.391(8) . ?
C16 C21 1.353(9) . ?
C38 H38 0.9500 . ?
C25 C24 1.375(9) . ?
C25 C26 1.382(9) . ?
C17 H17 0.9500 . ?
C35 H35 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.403(9) . ?
C24 H24 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.372(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.375(9) . ?
C42 H42 0.9500 . ?
C42 C41 1.366(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(9) . ?
C5 H5 0.9500 . ?
C27 H27 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.369(9) . ?
C2 H2 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.379(9) . ?
C41 H41 0.9500 . ?
C8 H8 0.9500 . ?
C21 H21 0.9500 . ?
B2 H2A 1.0000 . ?
C13 H13 0.9500 . ?
C13 C14 1.354(9) . ?
C14 H14 0.9500 . ?
B1 H1A 1.0000 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.352(12) . ?
C30A H30A 0.9500 . ?
O3 H3A 0.8712 . ?
O3 H3B 0.8696 . ?
O1 H1B 0.8696 . ?
O1 H1C 0.8705 . ?
C30B H30B 0.9500 . ?
C30B C29B 1.35(2) . ?
C29B H29B 0.9500 . ?
O5B O5C 1.35(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
N7 Co2 N7 180.0 2_666 1_646 ?
N16 Co2 N7 92.72(18) . 1_646 ?
N16 Co2 N7 92.72(18) 2_757 2_666 ?
N16 Co2 N7 87.28(18) 2_757 1_646 ?
N16 Co2 N7 87.28(18) . 2_666 ?
N16 Co2 N16 180.0 2_757 . ?
N16 Co2 N15 90.4(2) . 2_757 ?
N16 Co2 N15 89.6(2) 2_757 2_757 ?
N16 Co2 N15 90.4(2) 2_757 . ?
N16 Co2 N15 89.6(2) . . ?
N15 Co2 N7 88.7(2) . 1_646 ?
N15 Co2 N7 91.3(2) . 2_666 ?
N15 Co2 N7 91.3(2) 2_757 1_646 ?
N15 Co2 N7 88.7(2) 2_757 2_666 ?
N15 Co2 N15 180.0(3) . 2_757 ?
N9 Co1 N9 180.0 . 2_565 ?
N9 Co1 N18 91.37(19) . 1_464 ?
N9 Co1 N18 91.37(19) 2_565 2_656 ?
N9 Co1 N18 88.63(19) . 2_656 ?
N9 Co1 N18 88.63(19) 2_565 1_464 ?
N9 Co1 N10 90.61(19) . . ?
N9 Co1 N10 90.61(19) 2_565 2_565 ?
N9 Co1 N10 89.39(19) . 2_565 ?
N9 Co1 N10 89.39(19) 2_565 . ?
N18 Co1 N18 180.0 2_656 1_464 ?
N18 Co1 N10 89.63(18) 1_464 2_565 ?
N18 Co1 N10 90.37(18) 2_656 2_565 ?
N18 Co1 N10 89.63(18) 2_656 . ?
N18 Co1 N10 90.37(18) 1_464 . ?
N10 Co1 N10 180.0 . 2_565 ?
N1 Fe1 N3 88.6(2) . . ?
N5 Fe1 N1 88.0(2) . . ?
N5 Fe1 N3 88.42(19) . . ?
C12 Fe1 N1 178.0(2) . . ?
C12 Fe1 N3 89.6(2) . . ?
C12 Fe1 N5 91.1(2) . . ?
C12 Fe1 C11 90.1(3) . . ?
C10 Fe1 N1 97.6(2) . . ?
C10 Fe1 N3 173.7(2) . . ?
C10 Fe1 N5 90.6(2) . . ?
C10 Fe1 C12 84.2(2) . . ?
C10 Fe1 C11 89.5(2) . . ?
C11 Fe1 N1 90.8(2) . . ?
C11 Fe1 N3 91.7(2) . . ?
C11 Fe1 N5 178.7(3) . . ?
N19 Fe2 N21 87.8(2) . . ?
N23 Fe2 N21 88.4(2) . . ?
N23 Fe2 N19 89.4(2) . . ?
C33 Fe2 N21 92.4(2) . . ?
C33 Fe2 N19 92.5(2) . . ?
C33 Fe2 N23 177.9(2) . . ?
C33 Fe2 C31 85.6(2) . . ?
C33 Fe2 C32 87.7(3) . . ?
C31 Fe2 N21 90.9(2) . . ?
C31 Fe2 N19 177.6(2) . . ?
C31 Fe2 N23 92.5(2) . . ?
C32 Fe2 N21 179.9(3) . . ?
C32 Fe2 N19 92.2(2) . . ?
C32 Fe2 N23 91.4(3) . . ?
C32 Fe2 C31 89.1(3) . . ?
N2 N1 Fe1 119.5(3) . . ?
C1 N1 Fe1 133.9(4) . . ?
C1 N1 N2 106.4(5) . . ?
N4 N3 Fe1 119.9(4) . . ?
C4 N3 Fe1 132.0(4) . . ?
C4 N3 N4 107.3(5) . . ?
N6 N5 Fe1 119.4(3) . . ?
C7 N5 Fe1 133.5(4) . . ?
C7 N5 N6 107.1(5) . . ?
N3 N4 C6 108.6(5) . . ?
N3 N4 B1 118.4(5) . . ?
C6 N4 B1 132.9(6) . . ?
N1 N2 B1 118.1(5) . . ?
C3 N2 N1 109.3(5) . . ?
C3 N2 B1 132.6(5) . . ?
N21 N22 B2 117.4(5) . . ?
C39 N22 N21 109.2(5) . . ?
C39 N22 B2 133.1(5) . . ?
N19 N20 B2 117.5(5) . . ?
C36 N20 N19 109.2(5) . . ?
C36 N20 B2 133.2(5) . . ?
C12 N9 Co1 159.1(5) . . ?
N13 N12 C19 114.5(5) . . ?
C10 N7 Co2 162.9(4) . 1_464 ?
N22 N21 Fe2 119.5(4) . . ?
C37 N21 Fe2 134.1(4) . . ?
C37 N21 N22 106.2(5) . . ?
N12 N13 C22 112.1(5) . . ?
N5 N6 B1 118.6(5) . . ?
C9 N6 N5 108.7(5) . . ?
C9 N6 B1 132.7(5) . . ?
C15 N11 C16 127.0(5) . . ?
C15 N11 C14 108.0(5) . . ?
C14 N11 C16 124.7(5) . . ?
N20 N19 Fe2 119.7(4) . . ?
C34 N19 Fe2 133.6(4) . . ?
C34 N19 N20 106.4(5) . . ?
C33 N18 Co1 168.9(5) . 1_646 ?
N24 N23 Fe2 119.0(4) . . ?
C40 N23 Fe2 132.9(4) . . ?
C40 N23 N24 107.9(5) . . ?
C15 N10 Co1 127.3(4) . . ?
C15 N10 C13 105.1(5) . . ?
C13 N10 Co1 127.5(4) . . ?
N23 N24 B2 118.8(5) . . ?
C42 N24 N23 108.2(5) . . ?
C42 N24 B2 132.8(5) . . ?
C31 N16 Co2 167.2(5) . . ?
N9 C12 Fe1 172.8(5) . . ?
N18 C33 Fe2 177.2(6) . . ?
C18 C19 N12 125.9(6) . . ?
C18 C19 C20 120.2(6) . . ?
C20 C19 N12 113.8(6) . . ?
N3 C4 H4 124.7 . . ?
N3 C4 C5 110.5(6) . . ?
C5 C4 H4 124.7 . . ?
C23 C22 N13 116.1(6) . . ?
C27 C22 N13 122.7(6) . . ?
C27 C22 C23 121.3(6) . . ?
N21 C37 H37 124.6 . . ?
N21 C37 C38 110.9(5) . . ?
C38 C37 H37 124.6 . . ?
N7 C10 Fe1 170.6(5) . . ?
C28 N15 Co2 129.3(5) . . ?
C28 N15 C30A 100.3(6) . . ?
C28 N15 C30B 98.6(7) . . ?
C30A N15 Co2 125.6(5) . . ?
C30B N15 Co2 113.7(6) . . ?
N11 C15 H15 124.1 . . ?
N10 C15 N11 111.7(5) . . ?
N10 C15 H15 124.1 . . ?
N5 C7 H7 125.1 . . ?
N5 C7 C8 109.7(6) . . ?
C8 C7 H7 125.1 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.5(6) . . ?
C17 C18 H18 119.8 . . ?
N22 C39 H39 125.5 . . ?
N22 C39 C38 109.0(5) . . ?
C38 C39 H39 125.5 . . ?
N16 C31 Fe2 175.4(6) . . ?
N19 C34 H34 125.2 . . ?
N19 C34 C35 109.7(5) . . ?
C35 C34 H34 125.2 . . ?
N15 C28 H28 121.6 . . ?
N15 C28 N14 116.8(6) . . ?
N14 C28 H28 121.6 . . ?
N20 C36 H36 125.5 . . ?
N20 C36 C35 109.0(5) . . ?
C35 C36 H36 125.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C28 N14 C25 128.7(6) . . ?
C28 N14 C29A 102.7(6) . . ?
C28 N14 C29B 94.0(8) . . ?
C25 N14 C29B 117.6(9) . . ?
C29A N14 C25 124.1(6) . . ?
N1 C1 H1 124.9 . . ?
N1 C1 C2 110.2(6) . . ?
C2 C1 H1 124.9 . . ?
C17 C16 N11 118.1(6) . . ?
C21 C16 N11 119.4(6) . . ?
C21 C16 C17 122.6(6) . . ?
C37 C38 C39 104.6(6) . . ?
C37 C38 H38 127.7 . . ?
C39 C38 H38 127.7 . . ?
C24 C25 N14 118.9(7) . . ?
C24 C25 C26 121.9(6) . . ?
C26 C25 N14 119.3(6) . . ?
C18 C17 C16 117.9(6) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C34 C35 H35 127.1 . . ?
C36 C35 C34 105.8(6) . . ?
C36 C35 H35 127.1 . . ?
N17 C32 Fe2 179.3(6) . . ?
N23 C40 H40 125.4 . . ?
N23 C40 C41 109.3(6) . . ?
C41 C40 H40 125.4 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.1(6) . . ?
C25 C24 H24 121.0 . . ?
N2 C3 H3 125.9 . . ?
N2 C3 C2 108.2(6) . . ?
C2 C3 H3 125.9 . . ?
N8 C11 Fe1 178.7(6) . . ?
N4 C6 H6 125.3 . . ?
N4 C6 C5 109.5(6) . . ?
C5 C6 H6 125.3 . . ?
N24 C42 H42 125.5 . . ?
N24 C42 C41 109.0(6) . . ?
C41 C42 H42 125.5 . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.9(7) . . ?
C27 C26 H26 121.1 . . ?
C4 C5 H5 128.0 . . ?
C6 C5 C4 104.1(6) . . ?
C6 C5 H5 128.0 . . ?
C22 C27 C26 120.9(7) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
N6 C9 H9 125.2 . . ?
N6 C9 C8 109.6(6) . . ?
C8 C9 H9 125.2 . . ?
C1 C2 C3 105.8(6) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H20 119.9 . . ?
C40 C41 H41 127.2 . . ?
C42 C41 C40 105.6(6) . . ?
C42 C41 H41 127.2 . . ?
C7 C8 H8 127.6 . . ?
C9 C8 C7 104.9(6) . . ?
C9 C8 H8 127.6 . . ?
C16 C21 C20 118.5(6) . . ?
C16 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
N22 B2 H2A 111.1 . . ?
N20 B2 N22 106.0(5) . . ?
N20 B2 H2A 111.1 . . ?
N24 B2 N22 108.0(5) . . ?
N24 B2 N20 109.5(5) . . ?
N24 B2 H2A 111.1 . . ?
N10 C13 H13 124.8 . . ?
C14 C13 N10 110.4(6) . . ?
C14 C13 H13 124.8 . . ?
N11 C14 H14 127.7 . . ?
C13 C14 N11 104.7(6) . . ?
C13 C14 H14 127.7 . . ?
N4 B1 N2 107.9(5) . . ?
N4 B1 N6 106.3(5) . . ?
N4 B1 H1A 111.7 . . ?
N2 B1 N6 107.4(5) . . ?
N2 B1 H1A 111.7 . . ?
N6 B1 H1A 111.7 . . ?
N14 C29A H29A 127.5 . . ?
C30A C29A N14 105.0(7) . . ?
C30A C29A H29A 127.5 . . ?
N15 C30A H30A 125.0 . . ?
C29A C30A N15 110.1(7) . . ?
C29A C30A H30A 125.0 . . ?
H3A O3 H3B 109.4 . . ?
H1B O1 H1C 109.5 . . ?
N15 C30B H30B 126.9 . . ?
C29B C30B N15 106.3(14) . . ?
C29B C30B H30B 126.9 . . ?
N14 C29B H29B 129.2 . . ?
C30B C29B N14 101.7(15) . . ?
C30B C29B H29B 129.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3A O4 0.87 1.86 2.704(13) 162.6 . yes
O1 H1B O2 0.87 1.89 2.718(17) 157.5 . yes
O1 H1C O4 0.87 1.73 2.549(18) 155.3 2_665 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 N15 C28 N14 178.3(6) . . . . ?
Co2 N15 C30A C29A -168.3(7) . . . . ?
Co2 N15 C30B C29B 165.7(11) . . . . ?
Co1 N10 C15 N11 177.5(4) . . . . ?
Co1 N10 C13 C14 -177.6(6) . . . . ?
Fe1 N1 N2 C3 -174.1(4) . . . . ?
Fe1 N1 N2 B1 6.7(6) . . . . ?
Fe1 N1 C1 C2 173.4(4) . . . . ?
Fe1 N3 N4 C6 -171.3(4) . . . . ?
Fe1 N3 N4 B1 5.7(6) . . . . ?
Fe1 N3 C4 C5 170.1(4) . . . . ?
Fe1 N5 N6 C9 -179.3(4) . . . . ?
Fe1 N5 N6 B1 3.2(7) . . . . ?
Fe1 N5 C7 C8 179.4(5) . . . . ?
Fe2 N21 C37 C38 174.5(5) . . . . ?
Fe2 N19 C34 C35 172.6(4) . . . . ?
Fe2 N23 N24 C42 176.5(4) . . . . ?
Fe2 N23 N24 B2 1.4(7) . . . . ?
Fe2 N23 C40 C41 -175.2(4) . . . . ?
N1 N2 C3 C2 -0.7(7) . . . . ?
N1 N2 B1 N4 -61.3(6) . . . . ?
N1 N2 B1 N6 52.9(7) . . . . ?
N1 C1 C2 C3 -0.5(7) . . . . ?
N3 N4 C6 C5 0.0(6) . . . . ?
N3 N4 B1 N2 54.0(6) . . . . ?
N3 N4 B1 N6 -60.9(6) . . . . ?
N3 C4 C5 C6 -0.7(6) . . . . ?
N5 N6 C9 C8 -0.7(8) . . . . ?
N5 N6 B1 N4 56.0(7) . . . . ?
N5 N6 B1 N2 -59.3(7) . . . . ?
N5 C7 C8 C9 0.6(8) . . . . ?
N4 N3 C4 C5 0.7(6) . . . . ?
N4 C6 C5 C4 0.5(7) . . . . ?
N2 N1 C1 C2 0.1(7) . . . . ?
N2 C3 C2 C1 0.7(7) . . . . ?
N22 N21 C37 C38 -0.9(7) . . . . ?
N22 C39 C38 C37 0.8(7) . . . . ?
N20 N19 C34 C35 -1.2(6) . . . . ?
N20 C36 C35 C34 -2.0(7) . . . . ?
N12 N13 C22 C23 -176.7(5) . . . . ?
N12 N13 C22 C27 3.2(8) . . . . ?
N12 C19 C18 C17 179.9(5) . . . . ?
N12 C19 C20 C21 179.2(6) . . . . ?
N21 N22 C39 C38 -1.4(7) . . . . ?
N21 N22 B2 N20 59.3(7) . . . . ?
N21 N22 B2 N24 -57.9(7) . . . . ?
N21 C37 C38 C39 0.1(7) . . . . ?
N13 N12 C19 C18 1.0(8) . . . . ?
N13 N12 C19 C20 177.6(5) . . . . ?
N13 C22 C23 C24 178.8(5) . . . . ?
N13 C22 C27 C26 -178.6(6) . . . . ?
N6 N5 C7 C8 -1.0(7) . . . . ?
N6 C9 C8 C7 0.0(9) . . . . ?
N11 C16 C17 C18 177.6(5) . . . . ?
N11 C16 C21 C20 -178.0(6) . . . . ?
N19 N20 C36 C35 1.3(7) . . . . ?
N19 N20 B2 N22 -61.3(7) . . . . ?
N19 N20 B2 N24 54.9(7) . . . . ?
N19 C34 C35 C36 2.0(7) . . . . ?
N23 N24 C42 C41 -0.7(7) . . . . ?
N23 N24 B2 N22 57.3(6) . . . . ?
N23 N24 B2 N20 -57.7(6) . . . . ?
N23 C40 C41 C42 -0.6(8) . . . . ?
N10 C13 C14 N11 1.1(10) . . . . ?
N24 N23 C40 C41 0.2(7) . . . . ?
N24 C42 C41 C40 0.8(7) . . . . ?
C19 N12 N13 C22 178.7(4) . . . . ?
C19 C18 C17 C16 -0.4(9) . . . . ?
C19 C20 C21 C16 1.3(11) . . . . ?
C4 N3 N4 C6 -0.4(6) . . . . ?
C4 N3 N4 B1 176.5(5) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
N15 C28 N14 C25 179.4(8) . . . . ?
N15 C28 N14 C29A -24.1(10) . . . . ?
N15 C28 N14 C29B 48.8(9) . . . . ?
N15 C30B C29B N14 -0.8(14) . . . . ?
C15 N11 C16 C17 -41.7(9) . . . . ?
C15 N11 C16 C21 138.2(7) . . . . ?
C15 N11 C14 C13 -0.2(9) . . . . ?
C15 N10 C13 C14 -1.6(9) . . . . ?
C7 N5 N6 C9 1.0(7) . . . . ?
C7 N5 N6 B1 -176.5(5) . . . . ?
C18 C19 C20 C21 -4.0(10) . . . . ?
C39 N22 N21 Fe2 -174.8(4) . . . . ?
C39 N22 N21 C37 1.4(7) . . . . ?
C39 N22 B2 N20 -127.0(7) . . . . ?
C39 N22 B2 N24 115.8(7) . . . . ?
C28 N15 C30A C29A -11.1(10) . . . . ?
C28 N15 C30B C29B 25.7(13) . . . . ?
C28 N14 C25 C24 -155.6(8) . . . . ?
C28 N14 C25 C26 24.3(12) . . . . ?
C28 N14 C29A C30A 13.8(10) . . . . ?
C28 N14 C29B C30B -23.3(13) . . . . ?
C36 N20 N19 Fe2 -174.9(4) . . . . ?
C36 N20 N19 C34 0.0(6) . . . . ?
C36 N20 B2 N22 115.7(7) . . . . ?
C36 N20 B2 N24 -128.1(7) . . . . ?
C23 C22 C27 C26 1.4(10) . . . . ?
N14 C25 C24 C23 -179.9(6) . . . . ?
N14 C25 C26 C27 -179.9(6) . . . . ?
N14 C29A C30A N15 -1.8(12) . . . . ?
C1 N1 N2 C3 0.4(6) . . . . ?
C1 N1 N2 B1 -178.9(5) . . . . ?
C16 N11 C15 N10 -175.5(6) . . . . ?
C16 N11 C14 C13 174.6(7) . . . . ?
C25 N14 C29A C30A 171.8(9) . . . . ?
C25 N14 C29B C30B -161.4(10) . . . . ?
C25 C26 C27 C22 -0.8(11) . . . . ?
C17 C16 C21 C20 1.8(10) . . . . ?
C40 N23 N24 C42 0.3(7) . . . . ?
C40 N23 N24 B2 -174.7(5) . . . . ?
C24 C25 C26 C27 0.1(10) . . . . ?
C3 N2 B1 N4 119.7(7) . . . . ?
C3 N2 B1 N6 -126.1(6) . . . . ?
C6 N4 B1 N2 -129.9(6) . . . . ?
C6 N4 B1 N6 115.2(6) . . . . ?
C42 N24 B2 N22 -116.3(7) . . . . ?
C42 N24 B2 N20 128.7(6) . . . . ?
C26 C25 C24 C23 0.1(10) . . . . ?
C27 C22 C23 C24 -1.1(9) . . . . ?
C9 N6 B1 N4 -120.8(7) . . . . ?
C9 N6 B1 N2 124.0(7) . . . . ?
C20 C19 C18 C17 3.5(9) . . . . ?
C21 C16 C17 C18 -2.3(9) . . . . ?
B2 N22 N21 Fe2 0.3(7) . . . . ?
B2 N22 N21 C37 176.5(5) . . . . ?
B2 N22 C39 C38 -175.4(6) . . . . ?
B2 N20 N19 Fe2 2.7(7) . . . . ?
B2 N20 N19 C34 177.6(5) . . . . ?
B2 N20 C36 C35 -175.8(6) . . . . ?
B2 N24 C42 C41 173.4(6) . . . . ?
C13 N10 C15 N11 1.5(8) . . . . ?
C14 N11 C15 N10 -0.9(8) . . . . ?
C14 N11 C16 C17 144.6(7) . . . . ?
C14 N11 C16 C21 -35.6(10) . . . . ?
B1 N4 C6 C5 -176.4(6) . . . . ?
B1 N2 C3 C2 178.4(6) . . . . ?
B1 N6 C9 C8 176.3(7) . . . . ?
C29A N14 C25 C24 52.3(12) . . . . ?
C29A N14 C25 C26 -127.7(9) . . . . ?
C30A N15 C28 N14 22.3(9) . . . . ?
C30B N15 C28 N14 -51.2(9) . . . . ?
C29B N14 C25 C24 -34.3(10) . . . . ?
C29B N14 C25 C26 145.7(8) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_complex-2_Zn
_database_code_depnum_ccdc_archive 'CCDC 2270790'
loop_
_audit_author_name
_audit_author_address
'Jyoti Yadav'
;IISER Bhopal
India
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_complex-2_Zn        
;
PROBLEM: Short Inter D...A Contact  O3       ..O4       .       2.66 Ang.
RESPONSE: The position of O3 and O4 of water molecules may have the position and/or thermal disorder
;
# Added during the CSD deposition process: Thursday 16 November 2023 07:40 AM
# end Validation Reply Form

_audit_creation_date             2023-11-07
_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         
'C42 H34 B2 Fe2 N24 Zn, 2(H2 O), 1.5(O), 0.5(C H4 O)'
_chemical_formula_sum            'C42.50 H40 B2 Fe2 N24 O4 Zn'
_chemical_formula_weight         1149.67
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3580(4)
_cell_length_b                   13.8278(5)
_cell_length_c                   16.4558(5)
_cell_angle_alpha                68.011(2)
_cell_angle_beta                 86.398(2)
_cell_angle_gamma                78.696(2)
_cell_volume                     2556.72(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.79
_cell_measurement_theta_min      4.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.600
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.7808.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            111516
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.837
_diffrn_reflns_theta_max         66.837
_diffrn_reflns_theta_min         3.508
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8178
_reflns_number_total             8940
_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       
'Bruker Instrument Server (BIS) V6.2.15/2021-03-15'
_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         1.445
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.068
_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)+(0.0532P)²+4.3690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(H28A)=Sof(N14A)=Sof(N15A)=1-FVAR(1)
 Sof(N15)=Sof(H28)=Sof(N14)=FVAR(1)
 Fixed Sof: C29(0.5) H29(0.5) C30(0.5) H30(0.5) C30A(0.5) H30A(0.5) C29A(0.5)
 H29A(0.5) O4(0.5) O6(0.5) H6A(0.5) O3(0.5) C43(0.5) H43A(0.5) H43B(0.5)
 H43C(0.5) O5(0.5)
3.a Free rotating group:
 O1(H1B,H1C), O2(H2B,H2C)
3.b Ternary CH refined with riding coordinates:
 B2(H2), B1(H1A)
3.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C41(H41), C42(H42), C1(H1), C15(H15), C17(H17), C28(H28), C28(H28A),
  C34(H34), C18(H18), C36(H36), C7(H7), C35(H35), C14(H14), C13(H13), C9(H9),
 C37(H37), C23(H23), C21(H21), C4(H4), C20(H20), C8(H8), C39(H39), C26(H26),
 C38(H38), C24(H24), C5(H5), C3(H3), C27(H27), C6(H6), C2(H2A), C29(H29),
 C30(H30), C30A(H30A), C29A(H29A)
3.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
3.e Idealised tetrahedral OH refined as rotating group:
 O6(H6A)
;
_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
Zn2 Zn 1.000000 0.500000 1.000000 0.01452(12) Uani 1 2 d S T P . .
Zn1 Zn 0.000000 1.000000 0.000000 0.02518(15) Uani 1 2 d S T P . .
Fe1 Fe 0.00730(4) 0.64495(4) 0.24381(3) 0.01923(12) Uani 1 1 d . . . . .
Fe2 Fe 1.18350(4) 0.80625(4) 0.79577(3) 0.02114(12) Uani 1 1 d . . . . .
N1 N 0.1644(2) 0.62798(19) 0.21243(16) 0.0223(5) Uani 1 1 d . . . . .
N23 N 1.0535(2) 0.8369(2) 0.71895(16) 0.0242(5) Uani 1 1 d . . . . .
N17 N 1.0616(2) 0.9387(2) 0.89869(16) 0.0259(6) Uani 1 1 d . . . . .
N19 N 1.2353(2) 0.9297(2) 0.70653(15) 0.0227(5) Uani 1 1 d . . . . .
N24 N 1.0686(2) 0.8593(2) 0.63133(15) 0.0222(5) Uani 1 1 d . . . . .
N21 N 1.2607(2) 0.7159(2) 0.73424(16) 0.0261(6) Uani 1 1 d . . . . .
N8 N -0.0328(2) 0.5438(2) 0.11465(16) 0.0241(5) Uani 1 1 d . . . . .
N20 N 1.2298(2) 0.9445(2) 0.61993(16) 0.0238(5) Uani 1 1 d . . . . .
N11 N 0.2947(2) 0.9071(2) 0.15403(17) 0.0253(6) Uani 1 1 d . . . . .
N9 N -0.0391(2) 0.8492(2) 0.08191(17) 0.0254(6) Uani 1 1 d . . . . .
N5 N 0.0378(2) 0.7307(2) 0.31026(16) 0.0254(6) Uani 1 1 d . . . . .
N3 N 0.0458(2) 0.5155(2) 0.34996(17) 0.0296(6) Uani 1 1 d . . . . .
N10 N 0.1597(2) 0.9520(2) 0.05832(16) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.2427(2) 0.6015(2) 0.27601(17) 0.0284(6) Uani 1 1 d . . . . .
N22 N 1.2562(2) 0.7521(2) 0.64472(16) 0.0261(6) Uani 1 1 d . . . . .
N6 N 0.1305(2) 0.6990(2) 0.36078(17) 0.0309(6) Uani 1 1 d . . . . .
N4 N 0.1324(3) 0.5071(2) 0.40151(17) 0.0331(7) Uani 1 1 d . . . . .
N16 N 1.0913(3) 0.6258(2) 0.93693(18) 0.0368(7) Uani 1 1 d . . . . .
N12 N 0.5164(2) 0.7877(2) 0.47377(18) 0.0274(6) Uani 1 1 d . . . . .
N13 N 0.4865(2) 0.8387(2) 0.52266(17) 0.0278(6) Uani 1 1 d . . . . .
N18 N 1.3857(2) 0.7591(2) 0.91333(18) 0.0326(6) Uani 1 1 d . . . . .
C40 C 0.9463(3) 0.8353(3) 0.7346(2) 0.0257(7) Uani 1 1 d . . . . .
H40 H 0.912768 0.822215 0.790289 0.031 Uiso 1 1 calc R . . . .
C33 C 1.3097(3) 0.7757(2) 0.87003(19) 0.0253(7) Uani 1 1 d . . . . .
N15 N 0.8462(9) 0.5793(13) 0.9410(6) 0.017(2) Uani 0.47(3) 1 d . . . A 1
C32 C 1.1067(2) 0.8912(2) 0.85847(19) 0.0233(6) Uani 1 1 d . . . . .
C12 C -0.0262(2) 0.7714(2) 0.1426(2) 0.0215(6) Uani 1 1 d . . . . .
C11 C -0.0224(2) 0.5764(2) 0.16814(19) 0.0216(6) Uani 1 1 d . . . . .
C16 C 0.3508(2) 0.8812(2) 0.2347(2) 0.0241(6) Uani 1 1 d . . . . .
C41 C 0.8913(3) 0.8556(2) 0.6573(2) 0.0261(7) Uani 1 1 d . . . . .
H41 H 0.814863 0.858961 0.649753 0.031 Uiso 1 1 calc R . . . .
C19 C 0.4562(2) 0.8255(2) 0.3933(2) 0.0246(6) Uani 1 1 d . . . . .
C42 C 0.9716(2) 0.8700(2) 0.5936(2) 0.0231(6) Uani 1 1 d . . . . .
H42 H 0.959939 0.884982 0.533219 0.028 Uiso 1 1 calc R . . . .
C1 C 0.2178(3) 0.6368(3) 0.1376(2) 0.0291(7) Uani 1 1 d . . . . .
H1 H 0.183403 0.654880 0.082495 0.035 Uiso 1 1 calc R . . . .
C15 C 0.1852(3) 0.9393(3) 0.1382(2) 0.0261(7) Uani 1 1 d . . . . .
H15 H 0.132899 0.951245 0.179937 0.031 Uiso 1 1 calc R . . . .
C17 C 0.3155(3) 0.9387(3) 0.2878(2) 0.0263(7) Uani 1 1 d . . . . .
H17 H 0.255483 0.997018 0.269610 0.032 Uiso 1 1 calc R . . . .
C28 C 0.8176(3) 0.6209(2) 0.8629(2) 0.0268(7) Uani 1 1 d . . . . .
H28 H 0.871533 0.622697 0.818882 0.032 Uiso 0.47(3) 1 calc R . . A 1
H28A H 0.840223 0.572629 0.833757 0.032 Uiso 0.53(3) 1 calc R . . A 2
N7 N -0.2374(3) 0.6690(3) 0.2969(2) 0.0506(9) Uani 1 1 d . . . . .
C31 C 1.1290(3) 0.6912(3) 0.8844(2) 0.0282(7) Uani 1 1 d . . . . .
C34 C 1.2697(2) 1.0136(3) 0.7108(2) 0.0254(7) Uani 1 1 d . . . . .
H34 H 1.281557 1.023495 0.763406 0.031 Uiso 1 1 calc R . . . .
C18 C 0.3682(2) 0.9109(3) 0.3673(2) 0.0251(6) Uani 1 1 d . . . . .
H18 H 0.344423 0.949982 0.404035 0.030 Uiso 1 1 calc R . . . .
C10 C -0.1460(3) 0.6600(3) 0.2764(2) 0.0314(7) Uani 1 1 d . . . . .
C36 C 1.2599(2) 1.0375(3) 0.5716(2) 0.0262(7) Uani 1 1 d . . . . .
H36 H 1.262807 1.066349 0.509392 0.031 Uiso 1 1 calc R . . . .
C7 C -0.0089(3) 0.8268(3) 0.3085(2) 0.0298(7) Uani 1 1 d . . . . .
H7 H -0.075170 0.867809 0.277771 0.036 Uiso 1 1 calc R . . . .
C35 C 1.2856(3) 1.0843(3) 0.6265(2) 0.0287(7) Uani 1 1 d . . . . .
H35 H 1.309127 1.150328 0.610569 0.034 Uiso 1 1 calc R . . . .
N14 N 0.7167(6) 0.6614(15) 0.8404(4) 0.018(3) Uani 0.47(3) 1 d . . . A 1
C14 C 0.3416(3) 0.8982(4) 0.0781(3) 0.0473(10) Uani 1 1 d . . . . .
H14 H 0.417666 0.877182 0.068338 0.057 Uiso 1 1 calc R . . . .
C13 C 0.2580(3) 0.9250(3) 0.0212(2) 0.0426(9) Uani 1 1 d . . . . .
H13 H 0.265623 0.925388 -0.036747 0.051 Uiso 1 1 calc R . . . .
C22 C 0.5492(2) 0.7970(3) 0.6025(2) 0.0278(7) Uani 1 1 d . . . . .
C9 C 0.1411(4) 0.7757(3) 0.3897(2) 0.0385(9) Uani 1 1 d . . . . .
H9 H 0.199505 0.773081 0.425822 0.046 Uiso 1 1 calc R . . . .
C37 C 1.3171(3) 0.6161(3) 0.7614(2) 0.0333(7) Uani 1 1 d . . . . .
H37 H 1.333089 0.571621 0.820927 0.040 Uiso 1 1 calc R . . . .
C23 C 0.5229(3) 0.8473(3) 0.6602(2) 0.0341(8) Uani 1 1 d . . . . .
H23 H 0.465235 0.907814 0.645969 0.041 Uiso 1 1 calc R . . . .
C21 C 0.4403(3) 0.7976(3) 0.2595(2) 0.0353(8) Uani 1 1 d . . . . .
H21 H 0.465318 0.759467 0.222323 0.042 Uiso 1 1 calc R . . . .
C4 C -0.0008(3) 0.4302(3) 0.3909(2) 0.0367(8) Uani 1 1 d . . . . .
H4 H -0.062911 0.415353 0.369773 0.044 Uiso 1 1 calc R . . . .
C25 C 0.6636(3) 0.7242(3) 0.7594(2) 0.0406(10) Uani 1 1 d . . . . .
C20 C 0.4921(3) 0.7706(3) 0.3386(2) 0.0360(8) Uani 1 1 d . . . . .
H20 H 0.553363 0.713485 0.355848 0.043 Uiso 1 1 calc R . . . .
C8 C 0.0536(3) 0.8585(3) 0.3584(2) 0.0368(9) Uani 1 1 d . . . . .
H8 H 0.038947 0.923103 0.368486 0.044 Uiso 1 1 calc R . . . .
C39 C 1.3090(3) 0.6747(3) 0.6181(2) 0.0320(7) Uani 1 1 d . . . . .
H39 H 1.317358 0.679814 0.558893 0.038 Uiso 1 1 calc R . . . .
C26 C 0.6918(3) 0.6731(3) 0.7007(3) 0.0473(10) Uani 1 1 d . . . . .
H26 H 0.750039 0.613152 0.714676 0.057 Uiso 1 1 calc R . . . .
B2 B 1.1873(3) 0.8619(3) 0.5952(2) 0.0242(7) Uani 1 1 d . . . . .
H2 H 1.188726 0.879698 0.530452 0.029 Uiso 1 1 calc R . . . .
C38 C 1.3487(3) 0.5870(3) 0.6902(2) 0.0378(8) Uani 1 1 d . . . . .
H38 H 1.389218 0.520707 0.691148 0.045 Uiso 1 1 calc R . . . .
C24 C 0.5791(3) 0.8114(3) 0.7396(2) 0.0418(9) Uani 1 1 d . . . . .
H24 H 0.559694 0.846353 0.779759 0.050 Uiso 1 1 calc R . . . .
C5 C 0.0553(4) 0.3671(3) 0.4688(2) 0.0459(10) Uani 1 1 d . . . . .
H5 H 0.039790 0.301981 0.510083 0.055 Uiso 1 1 calc R . . . .
C3 C 0.3429(3) 0.5936(3) 0.2400(3) 0.0399(9) Uani 1 1 d . . . . .
H3 H 0.411214 0.575603 0.270379 0.048 Uiso 1 1 calc R . . . .
C27 C 0.6357(3) 0.7092(3) 0.6225(3) 0.0464(10) Uani 1 1 d . . . . .
H27 H 0.655493 0.674655 0.582013 0.056 Uiso 1 1 calc R . . . .
C6 C 0.1380(4) 0.4182(3) 0.4738(2) 0.0431(10) Uani 1 1 d . . . . .
H6 H 0.190210 0.394742 0.520329 0.052 Uiso 1 1 calc R . . . .
C2 C 0.3308(3) 0.6159(3) 0.1520(3) 0.0452(9) Uani 1 1 d . . . . .
H2A H 0.387532 0.616762 0.110156 0.054 Uiso 1 1 calc R . . . .
B1 B 0.2045(4) 0.5919(3) 0.3695(3) 0.0351(9) Uani 1 1 d . . . . .
H1A H 0.268638 0.574454 0.409927 0.042 Uiso 1 1 calc R . . . .
C29 C 0.6671(5) 0.6474(6) 0.9202(4) 0.0318(15) Uani 0.5 1 d . . . A 1
H29 H 0.591357 0.669362 0.930369 0.038 Uiso 0.5 1 calc R . . A 1
C30 C 0.7480(5) 0.5959(5) 0.9814(4) 0.0285(14) Uani 0.5 1 d . . . A 1
H30 H 0.738216 0.574633 1.042960 0.034 Uiso 0.5 1 calc R . . A 1
C30A C 0.8166(5) 0.7132(5) 0.9499(4) 0.0213(12) Uani 0.5 1 d . . . A 2
H30A H 0.839100 0.734179 0.994022 0.026 Uiso 0.5 1 calc R . . A 2
C29A C 0.7353(5) 0.7697(5) 0.8905(4) 0.0228(12) Uani 0.5 1 d . . . A 2
H29A H 0.690799 0.836342 0.884702 0.027 Uiso 0.5 1 calc R . . A 2
O1 O 0.5064(3) 0.9302(3) 0.8878(2) 0.0642(8) Uani 1 1 d . . . . .
H1B H 0.464078 0.992668 0.869966 0.096 Uiso 1 1 d G . . . .
H1C H 0.461412 0.886190 0.896760 0.096 Uiso 1 1 d G . . . .
O2 O 0.6080(4) 0.6546(4) 1.1562(3) 0.0904(12) Uani 1 1 d . . . . .
H2B H 0.648221 0.617187 1.203034 0.136 Uiso 1 1 d G . . . .
H2C H 0.630394 0.714436 1.129576 0.136 Uiso 1 1 d G . . . .
O4 O 0.6508(4) 0.8931(4) 1.1535(3) 0.0404(12) Uani 0.5 1 d . . . . .
O6 O 0.5564(5) 0.6170(5) 1.0196(4) 0.0536(15) Uani 0.5 1 d . . . . .
H6A H 0.538679 0.593620 1.072618 0.080 Uiso 0.5 1 calc GR . . . .
O3 O 0.6563(5) 0.8290(4) 1.0195(4) 0.0509(14) Uani 0.5 1 d . . . B 1
C43 C 0.5735(7) 0.5336(7) 0.9872(6) 0.053(2) Uani 0.5 1 d . . . . .
H43A H 0.568040 0.563686 0.923023 0.080 Uiso 0.5 1 calc GR . . . .
H43B H 0.517346 0.489448 1.010811 0.080 Uiso 0.5 1 calc GR . . . .
H43C H 0.646975 0.490072 1.005171 0.080 Uiso 0.5 1 calc GR . . . .
O5 O 0.8544(6) 0.8062(5) 0.9391(4) 0.0666(18) Uani 0.5 1 d . . . . .
N14A N 0.7301(6) 0.7090(14) 0.8386(4) 0.020(3) Uani 0.53(3) 1 d . . . A 2
N15A N 0.8630(7) 0.6193(14) 0.9373(5) 0.019(2) Uani 0.53(3) 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 N8 2.180(2) 2_666 ?
Zn2 N8 2.180(2) 1_656 ?
Zn2 N16 2.156(3) . ?
Zn2 N16 2.156(3) 2_767 ?
Zn2 N15 2.092(9) 2_767 ?
Zn2 N15 2.092(9) . ?
Zn2 N15A 2.121(8) 2_767 ?
Zn2 N15A 2.121(8) . ?
Zn1 N17 2.173(3) 1_454 ?
Zn1 N17 2.173(3) 2_676 ?
Zn1 N9 2.147(3) . ?
Zn1 N9 2.147(3) 2_575 ?
Zn1 N10 2.122(3) . ?
Zn1 N10 2.122(3) 2_575 ?
Fe1 N1 1.969(3) . ?
Fe1 N5 1.986(2) . ?
Fe1 N3 1.978(3) . ?
Fe1 C12 1.904(3) . ?
Fe1 C11 1.913(3) . ?
Fe1 C10 1.930(3) . ?
Fe2 N23 1.986(3) . ?
Fe2 N19 1.978(2) . ?
Fe2 N21 1.964(3) . ?
Fe2 C33 1.923(3) . ?
Fe2 C32 1.922(3) . ?
Fe2 C31 1.916(3) . ?
N1 N2 1.366(4) . ?
N1 C1 1.336(4) . ?
N23 N24 1.366(3) . ?
N23 C40 1.336(4) . ?
N17 C32 1.147(4) . ?
N19 N20 1.366(3) . ?
N19 C34 1.338(4) . ?
N24 C42 1.342(4) . ?
N24 B2 1.549(4) . ?
N21 N22 1.368(4) . ?
N21 C37 1.337(4) . ?
N8 C11 1.153(4) . ?
N20 C36 1.346(4) . ?
N20 B2 1.535(4) . ?
N11 C16 1.426(4) . ?
N11 C15 1.349(4) . ?
N11 C14 1.381(4) . ?
N9 C12 1.152(4) . ?
N5 N6 1.358(4) . ?
N5 C7 1.332(4) . ?
N3 N4 1.367(4) . ?
N3 C4 1.341(4) . ?
N10 C15 1.310(4) . ?
N10 C13 1.374(4) . ?
N2 C3 1.342(5) . ?
N2 B1 1.545(5) . ?
N22 C39 1.343(4) . ?
N22 B2 1.533(4) . ?
N6 C9 1.345(4) . ?
N6 B1 1.541(5) . ?
N4 C6 1.346(4) . ?
N4 B1 1.528(5) . ?
N16 C31 1.145(4) . ?
N12 N13 1.252(4) . ?
N12 C19 1.426(4) . ?
N13 C22 1.429(4) . ?
N18 C33 1.149(4) . ?
C40 C41 1.387(4) . ?
N15 C28 1.237(9) . ?
N15 C30 1.368(11) . ?
C16 C17 1.386(4) . ?
C16 C21 1.389(4) . ?
C41 C42 1.383(4) . ?
C19 C18 1.392(4) . ?
C19 C20 1.383(5) . ?
C1 C2 1.386(5) . ?
C17 C18 1.385(4) . ?
C28 N14 1.278(7) . ?
C28 N14A 1.409(10) . ?
C28 N15A 1.370(11) . ?
N7 C10 1.154(5) . ?
C34 C35 1.394(4) . ?
C36 C35 1.376(5) . ?
C7 C8 1.394(5) . ?
N14 C25 1.407(7) . ?
N14 C29 1.377(9) . ?
C14 C13 1.340(5) . ?
C22 C23 1.365(5) . ?
C22 C27 1.400(5) . ?
C9 C8 1.374(6) . ?
C37 C38 1.386(5) . ?
C23 C24 1.388(5) . ?
C21 C20 1.374(5) . ?
C4 C5 1.386(6) . ?
C25 C26 1.388(6) . ?
C25 C24 1.380(5) . ?
C25 N14A 1.510(10) . ?
C39 C38 1.372(5) . ?
C26 C27 1.372(5) . ?
C5 C6 1.374(6) . ?
C3 C2 1.374(6) . ?
C29 C30 1.353(9) . ?
C30A C29A 1.349(8) . ?
C30A N15A 1.398(16) . ?
C29A N14A 1.415(18) . ?
O6 C43 1.418(10) . ?

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
N8 Zn2 N8 180.00(4) 1_656 2_666 ?
N16 Zn2 N8 92.59(10) 2_767 2_666 ?
N16 Zn2 N8 92.59(10) . 1_656 ?
N16 Zn2 N8 87.41(10) . 2_666 ?
N16 Zn2 N8 87.41(10) 2_767 1_656 ?
N16 Zn2 N16 180.0 . 2_767 ?
N15 Zn2 N8 94.5(3) . 1_656 ?
N15 Zn2 N8 94.5(3) 2_767 2_666 ?
N15 Zn2 N8 85.5(3) 2_767 1_656 ?
N15 Zn2 N8 85.5(3) . 2_666 ?
N15 Zn2 N16 98.1(5) . . ?
N15 Zn2 N16 81.9(5) 2_767 . ?
N15 Zn2 N16 81.9(5) . 2_767 ?
N15 Zn2 N16 98.1(5) 2_767 2_767 ?
N15 Zn2 N15 180.0 2_767 . ?
N15 Zn2 N15A 163.39(16) . 2_767 ?
N15 Zn2 N15A 16.61(16) 2_767 2_767 ?
N15A Zn2 N16 96.8(5) 2_767 . ?
N15A Zn2 N16 83.2(5) . . ?
N15A Zn2 N15A 180.0(4) . 2_767 ?
N17 Zn1 N17 180.0 2_676 1_454 ?
N9 Zn1 N17 91.08(10) . 1_454 ?
N9 Zn1 N17 88.92(10) 2_575 1_454 ?
N9 Zn1 N17 91.08(10) 2_575 2_676 ?
N9 Zn1 N17 88.92(10) . 2_676 ?
N9 Zn1 N9 180.0 2_575 . ?
N10 Zn1 N17 89.82(10) 2_575 1_454 ?
N10 Zn1 N17 89.82(10) . 2_676 ?
N10 Zn1 N17 90.18(10) . 1_454 ?
N10 Zn1 N17 90.18(10) 2_575 2_676 ?
N10 Zn1 N9 90.41(10) 2_575 . ?
N10 Zn1 N9 90.41(10) . 2_575 ?
N10 Zn1 N9 89.59(10) . . ?
N10 Zn1 N9 89.59(10) 2_575 2_575 ?
N10 Zn1 N10 180.0 2_575 . ?
N1 Fe1 N5 88.25(11) . . ?
N1 Fe1 N3 88.09(11) . . ?
N3 Fe1 N5 89.09(11) . . ?
C12 Fe1 N1 90.78(11) . . ?
C12 Fe1 N5 89.44(11) . . ?
C12 Fe1 N3 178.18(12) . . ?
C12 Fe1 C11 84.21(12) . . ?
C12 Fe1 C10 90.07(14) . . ?
C11 Fe1 N1 90.58(11) . . ?
C11 Fe1 N5 173.52(11) . . ?
C11 Fe1 N3 97.23(11) . . ?
C11 Fe1 C10 89.76(13) . . ?
C10 Fe1 N1 179.11(14) . . ?
C10 Fe1 N5 91.51(12) . . ?
C10 Fe1 N3 91.05(13) . . ?
N19 Fe2 N23 88.20(10) . . ?
N21 Fe2 N23 87.85(11) . . ?
N21 Fe2 N19 89.43(11) . . ?
C33 Fe2 N23 179.63(13) . . ?
C33 Fe2 N19 91.97(11) . . ?
C33 Fe2 N21 91.82(12) . . ?
C32 Fe2 N23 92.24(12) . . ?
C32 Fe2 N19 92.22(11) . . ?
C32 Fe2 N21 178.36(12) . . ?
C32 Fe2 C33 88.09(13) . . ?
C31 Fe2 N23 91.51(12) . . ?
C31 Fe2 N19 177.29(12) . . ?
C31 Fe2 N21 93.25(12) . . ?
C31 Fe2 C33 88.34(13) . . ?
C31 Fe2 C32 85.10(13) . . ?
N2 N1 Fe1 119.29(19) . . ?
C1 N1 Fe1 133.7(2) . . ?
C1 N1 N2 107.0(3) . . ?
N24 N23 Fe2 119.28(18) . . ?
C40 N23 Fe2 133.3(2) . . ?
C40 N23 N24 107.3(2) . . ?
C32 N17 Zn1 166.5(3) . 1_656 ?
N20 N19 Fe2 119.42(19) . . ?
C34 N19 Fe2 133.1(2) . . ?
C34 N19 N20 107.2(2) . . ?
N23 N24 B2 118.3(2) . . ?
C42 N24 N23 109.1(2) . . ?
C42 N24 B2 132.5(2) . . ?
N22 N21 Fe2 119.8(2) . . ?
C37 N21 Fe2 133.4(2) . . ?
C37 N21 N22 106.7(3) . . ?
C11 N8 Zn2 160.7(2) . 1_454 ?
N19 N20 B2 118.6(2) . . ?
C36 N20 N19 108.8(2) . . ?
C36 N20 B2 132.5(3) . . ?
C15 N11 C16 126.9(3) . . ?
C15 N11 C14 106.5(3) . . ?
C14 N11 C16 126.5(3) . . ?
C12 N9 Zn1 153.3(2) . . ?
N6 N5 Fe1 119.9(2) . . ?
C7 N5 Fe1 132.3(2) . . ?
C7 N5 N6 107.2(3) . . ?
N4 N3 Fe1 119.01(19) . . ?
C4 N3 Fe1 133.9(3) . . ?
C4 N3 N4 106.8(3) . . ?
C15 N10 Zn1 127.2(2) . . ?
C15 N10 C13 105.3(3) . . ?
C13 N10 Zn1 127.4(2) . . ?
N1 N2 B1 118.6(3) . . ?
C3 N2 N1 108.9(3) . . ?
C3 N2 B1 132.5(3) . . ?
N21 N22 B2 118.4(2) . . ?
C39 N22 N21 109.0(3) . . ?
C39 N22 B2 132.2(3) . . ?
N5 N6 B1 117.9(2) . . ?
C9 N6 N5 109.2(3) . . ?
C9 N6 B1 132.8(3) . . ?
N3 N4 B1 118.7(3) . . ?
C6 N4 N3 109.3(3) . . ?
C6 N4 B1 132.0(3) . . ?
C31 N16 Zn2 162.1(3) . . ?
N13 N12 C19 115.3(3) . . ?
N12 N13 C22 112.8(3) . . ?
N23 C40 C41 109.9(3) . . ?
N18 C33 Fe2 178.7(3) . . ?
C28 N15 Zn2 131.0(6) . . ?
C28 N15 C30 101.3(7) . . ?
C30 N15 Zn2 127.7(6) . . ?
N17 C32 Fe2 177.5(3) . . ?
N9 C12 Fe1 175.1(3) . . ?
N8 C11 Fe1 171.3(2) . . ?
C17 C16 N11 120.1(3) . . ?
C17 C16 C21 120.7(3) . . ?
C21 C16 N11 119.3(3) . . ?
C42 C41 C40 105.2(3) . . ?
C18 C19 N12 125.4(3) . . ?
C20 C19 N12 114.8(3) . . ?
C20 C19 C18 119.8(3) . . ?
N24 C42 C41 108.6(3) . . ?
N1 C1 C2 110.1(3) . . ?
N10 C15 N11 111.7(3) . . ?
C18 C17 C16 119.7(3) . . ?
N15 C28 N14 121.2(6) . . ?
N15A C28 N14A 105.6(10) . . ?
N16 C31 Fe2 176.5(3) . . ?
N19 C34 C35 109.9(3) . . ?
C17 C18 C19 119.7(3) . . ?
N7 C10 Fe1 179.2(3) . . ?
N20 C36 C35 109.1(3) . . ?
N5 C7 C8 110.0(3) . . ?
C36 C35 C34 105.0(3) . . ?
C28 N14 C25 133.3(6) . . ?
C28 N14 C29 101.9(5) . . ?
C29 N14 C25 123.7(6) . . ?
C13 C14 N11 106.0(3) . . ?
C14 C13 N10 110.4(3) . . ?
C23 C22 N13 117.2(3) . . ?
C23 C22 C27 119.7(3) . . ?
C27 C22 N13 123.1(3) . . ?
N6 C9 C8 108.8(3) . . ?
N21 C37 C38 110.2(3) . . ?
C22 C23 C24 120.9(3) . . ?
C20 C21 C16 119.2(3) . . ?
N3 C4 C5 109.8(3) . . ?
C26 C25 N14 109.2(7) . . ?
C26 C25 N14A 126.3(5) . . ?
C24 C25 N14 129.2(6) . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 N14A 112.2(6) . . ?
C21 C20 C19 120.9(3) . . ?
C9 C8 C7 104.8(3) . . ?
N22 C39 C38 108.9(3) . . ?
C27 C26 C25 120.1(4) . . ?
N20 B2 N24 106.4(2) . . ?
N22 B2 N24 106.5(2) . . ?
N22 B2 N20 108.7(3) . . ?
C39 C38 C37 105.2(3) . . ?
C25 C24 C23 119.2(4) . . ?
C6 C5 C4 105.7(3) . . ?
N2 C3 C2 109.0(3) . . ?
C26 C27 C22 119.8(4) . . ?
N4 C6 C5 108.4(3) . . ?
C3 C2 C1 105.0(3) . . ?
N6 B1 N2 106.5(3) . . ?
N4 B1 N2 107.6(3) . . ?
N4 B1 N6 107.6(3) . . ?
C30 C29 N14 106.1(6) . . ?
C29 C30 N15 109.5(6) . . ?
C29A C30A N15A 110.2(6) . . ?
C30A C29A N14A 105.6(6) . . ?
C28 N14A C25 115.2(11) . . ?
C28 N14A C29A 109.2(6) . . ?
C29A N14A C25 135.1(9) . . ?
C28 N15A Zn2 120.3(8) . . ?
C28 N15A C30A 108.4(7) . . ?
C30A N15A Zn2 130.4(8) . . ?

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
Zn2 N15 C28 N14 176.5(5) . . . . ?
Zn2 N15 C30 C29 -178.0(11) . . . . ?
Zn1 N10 C15 N11 179.4(2) . . . . ?
Zn1 N10 C13 C14 -179.5(3) . . . . ?
Fe1 N1 N2 C3 179.6(2) . . . . ?
Fe1 N1 N2 B1 -3.4(3) . . . . ?
Fe1 N1 C1 C2 -179.8(3) . . . . ?
Fe1 N5 N6 C9 171.9(2) . . . . ?
Fe1 N5 N6 B1 -4.4(4) . . . . ?
Fe1 N5 C7 C8 -170.9(2) . . . . ?
Fe1 N3 N4 C6 174.4(2) . . . . ?
Fe1 N3 N4 B1 -7.1(4) . . . . ?
Fe1 N3 C4 C5 -173.9(3) . . . . ?
Fe2 N23 N24 C42 175.74(19) . . . . ?
Fe2 N23 N24 B2 -1.2(3) . . . . ?
Fe2 N23 C40 C41 -175.3(2) . . . . ?
Fe2 N19 N20 C36 174.52(19) . . . . ?
Fe2 N19 N20 B2 -2.2(3) . . . . ?
Fe2 N19 C34 C35 -173.4(2) . . . . ?
Fe2 N21 N22 C39 -176.2(2) . . . . ?
Fe2 N21 N22 B2 -1.9(3) . . . . ?
Fe2 N21 C37 C38 175.5(2) . . . . ?
N1 N2 C3 C2 0.5(4) . . . . ?
N1 N2 B1 N6 -56.2(4) . . . . ?
N1 N2 B1 N4 59.0(4) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
N23 N24 C42 C41 0.7(3) . . . . ?
N23 N24 B2 N20 -57.4(3) . . . . ?
N23 N24 B2 N22 58.5(3) . . . . ?
N23 C40 C41 C42 -0.2(4) . . . . ?
N19 N20 C36 C35 0.2(3) . . . . ?
N19 N20 B2 N24 59.5(3) . . . . ?
N19 N20 B2 N22 -54.8(3) . . . . ?
N19 C34 C35 C36 -0.6(4) . . . . ?
N24 N23 C40 C41 0.6(3) . . . . ?
N21 N22 C39 C38 -0.1(4) . . . . ?
N21 N22 B2 N24 -56.9(3) . . . . ?
N21 N22 B2 N20 57.4(3) . . . . ?
N21 C37 C38 C39 0.2(4) . . . . ?
N20 N19 C34 C35 0.7(3) . . . . ?
N20 C36 C35 C34 0.2(4) . . . . ?
N11 C16 C17 C18 177.9(3) . . . . ?
N11 C16 C21 C20 -178.0(3) . . . . ?
N11 C14 C13 N10 0.7(5) . . . . ?
N5 N6 C9 C8 0.6(4) . . . . ?
N5 N6 B1 N2 60.4(4) . . . . ?
N5 N6 B1 N4 -54.8(4) . . . . ?
N5 C7 C8 C9 0.4(4) . . . . ?
N3 N4 C6 C5 1.0(4) . . . . ?
N3 N4 B1 N2 -52.5(4) . . . . ?
N3 N4 B1 N6 61.9(4) . . . . ?
N3 C4 C5 C6 0.4(4) . . . . ?
N2 N1 C1 C2 0.2(4) . . . . ?
N2 C3 C2 C1 -0.4(4) . . . . ?
N22 N21 C37 C38 -0.3(4) . . . . ?
N22 C39 C38 C37 -0.1(4) . . . . ?
N6 N5 C7 C8 0.0(3) . . . . ?
N6 C9 C8 C7 -0.6(4) . . . . ?
N4 N3 C4 C5 0.2(4) . . . . ?
N12 N13 C22 C23 179.9(3) . . . . ?
N12 N13 C22 C27 0.8(4) . . . . ?
N12 C19 C18 C17 -179.1(3) . . . . ?
N12 C19 C20 C21 179.0(3) . . . . ?
N13 N12 C19 C18 -1.3(4) . . . . ?
N13 N12 C19 C20 178.1(3) . . . . ?
N13 C22 C23 C24 179.5(3) . . . . ?
N13 C22 C27 C26 -179.6(3) . . . . ?
C40 N23 N24 C42 -0.8(3) . . . . ?
C40 N23 N24 B2 -177.7(3) . . . . ?
C40 C41 C42 N24 -0.3(3) . . . . ?
N15 C28 N14 C25 170.4(8) . . . . ?
N15 C28 N14 C29 2(3) . . . . ?
C16 N11 C15 N10 -177.1(3) . . . . ?
C16 N11 C14 C13 176.5(3) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C16 C21 C20 C19 0.1(6) . . . . ?
C19 N12 N13 C22 179.6(2) . . . . ?
C42 N24 B2 N20 126.6(3) . . . . ?
C42 N24 B2 N22 -117.6(3) . . . . ?
C1 N1 N2 C3 -0.4(3) . . . . ?
C1 N1 N2 B1 176.6(3) . . . . ?
C15 N11 C16 C17 -37.1(5) . . . . ?
C15 N11 C16 C21 142.5(3) . . . . ?
C15 N11 C14 C13 -0.1(4) . . . . ?
C15 N10 C13 C14 -1.0(5) . . . . ?
C17 C16 C21 C20 1.6(5) . . . . ?
C28 N15 C30 C29 0.6(16) . . . . ?
C28 N14 C25 C26 55(2) . . . . ?
C28 N14 C25 C24 -137.9(16) . . . . ?
C28 N14 C29 C30 -1.7(16) . . . . ?
C34 N19 N20 C36 -0.5(3) . . . . ?
C34 N19 N20 B2 -177.3(3) . . . . ?
C18 C19 C20 C21 -1.6(5) . . . . ?
C36 N20 B2 N24 -116.3(3) . . . . ?
C36 N20 B2 N22 129.3(3) . . . . ?
C7 N5 N6 C9 -0.3(3) . . . . ?
C7 N5 N6 B1 -176.6(3) . . . . ?
N14 C25 C26 C27 168.5(8) . . . . ?
N14 C25 C24 C23 -166.0(10) . . . . ?
N14 C29 C30 N15 0.8(9) . . . . ?
C14 N11 C16 C17 147.0(4) . . . . ?
C14 N11 C16 C21 -33.5(5) . . . . ?
C14 N11 C15 N10 -0.5(4) . . . . ?
C13 N10 C15 N11 0.9(4) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C9 N6 B1 N2 -114.8(4) . . . . ?
C9 N6 B1 N4 130.0(4) . . . . ?
C37 N21 N22 C39 0.3(3) . . . . ?
C37 N21 N22 B2 174.6(3) . . . . ?
C23 C22 C27 C26 1.3(6) . . . . ?
C21 C16 C17 C18 -1.6(5) . . . . ?
C4 N3 N4 C6 -0.7(4) . . . . ?
C4 N3 N4 B1 177.7(3) . . . . ?
C4 C5 C6 N4 -0.8(4) . . . . ?
C25 N14 C29 C30 -171.2(15) . . . . ?
C25 C26 C27 C22 -0.6(6) . . . . ?
C20 C19 C18 C17 1.6(5) . . . . ?
C39 N22 B2 N24 115.9(3) . . . . ?
C39 N22 B2 N20 -129.8(3) . . . . ?
C26 C25 C24 C23 -0.1(6) . . . . ?
C26 C25 N14A C28 -12.4(15) . . . . ?
C26 C25 N14A C29A 158.2(9) . . . . ?
B2 N24 C42 C41 177.0(3) . . . . ?
B2 N20 C36 C35 176.3(3) . . . . ?
B2 N22 C39 C38 -173.4(3) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C24 C25 N14A C28 179.7(8) . . . . ?
C24 C25 N14A C29A -9.7(15) . . . . ?
C3 N2 B1 N6 120.0(4) . . . . ?
C3 N2 B1 N4 -124.8(4) . . . . ?
C27 C22 C23 C24 -1.4(5) . . . . ?
C6 N4 B1 N2 125.5(4) . . . . ?
C6 N4 B1 N6 -120.1(4) . . . . ?
B1 N2 C3 C2 -176.0(3) . . . . ?
B1 N6 C9 C8 176.0(3) . . . . ?
B1 N4 C6 C5 -177.2(4) . . . . ?
C29 N14 C25 C26 -139.3(15) . . . . ?
C29 N14 C25 C24 28(2) . . . . ?
C30 N15 C28 N14 -2(3) . . . . ?
C30A C29A N14A C28 -6.0(11) . . . . ?
C30A C29A N14A C25 -177.1(11) . . . . ?
C29A C30A N15A Zn2 175.1(8) . . . . ?
C29A C30A N15A C28 5.9(12) . . . . ?
N14A C28 N15A Zn2 -179.8(4) . . . . ?
N14A C28 N15A C30A -9.3(16) . . . . ?
N14A C25 C26 C27 -167.0(9) . . . . ?
N14A C25 C24 C23 168.7(7) . . . . ?
N15A C28 N14A C25 -177.4(5) . . . . ?
N15A C28 N14A C29A 9.5(16) . . . . ?
N15A C30A C29A N14A 0.2(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_Complex-1_desol
_database_code_depnum_ccdc_archive 'CCDC 2270788'
loop_
_audit_author_name
_audit_author_address
'Jyoti Yadav'
;IISER Bhopal
India
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_audit_creation_date             2023-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 B2 Co Fe2 N24'
_chemical_formula_sum            'C42 H34 B2 Co Fe2 N24'
_chemical_formula_weight         1067.18
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9253(7)
_cell_length_b                   13.8081(8)
_cell_length_c                   16.3778(9)
_cell_angle_alpha                68.189(3)
_cell_angle_beta                 86.117(4)
_cell_angle_gamma                80.393(4)
_cell_volume                     2468.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      63.81
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.732
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1221 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.7634.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51522
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        63.987
_diffrn_reflns_theta_max         63.987
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6059
_reflns_number_total             7905
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.052
_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)+(0.0506P)²+1.8791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
1.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C15(H15), C24(H24), C7(H7), C1(H1), C23(H23), C36(H36), C40(H40),
 C8(H8), C9(H9), C29(H29), C39(H39), C3(H3), C2(H2), C30(H30), C35(H35),
 C17(H17), C21(H21), C42(H42), C18(H18), C6(H6), C37(H37), C26(H26), C27(H27),
 C34(H34), C4(H4), C38(H38), C20(H20), C5(H5), C41(H41), C13(H13), C14(H14)
;
_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 0.000000 0.500000 0.000000 0.0150(2) Uani 1 2 d S T P . .
Fe2 Fe 0.01018(5) 0.64448(4) 0.24287(3) 0.01659(15) Uani 1 1 d . . . . .
Fe1 Fe 0.18556(5) 0.80978(4) -0.20196(3) 0.01611(15) Uani 1 1 d . . . . .
Co2 Co 0.000000 1.000000 0.000000 0.0165(2) Uani 1 2 d S T P . .
N5 N 0.0500(3) 0.8337(2) -0.27534(18) 0.0188(7) Uani 1 1 d . . . . .
N10 N 0.1534(3) 0.4014(2) 0.05564(18) 0.0204(7) Uani 1 1 d . . . . .
N21 N 0.0507(3) 0.5163(2) 0.34867(18) 0.0189(7) Uani 1 1 d . . . . .
N6 N 0.0640(3) 0.8527(2) -0.36337(18) 0.0196(7) Uani 1 1 d . . . . .
N2 N 0.2320(3) 0.9423(2) -0.38218(18) 0.0206(7) Uani 1 1 d . . . . .
N1 N 0.2379(3) 0.9323(2) -0.29616(18) 0.0192(7) Uani 1 1 d . . . . .
N4 N 0.2550(3) 0.7482(2) -0.35130(19) 0.0195(7) Uani 1 1 d . . . . .
N7 N 0.0615(3) 0.9425(2) -0.10060(19) 0.0214(7) Uani 1 1 d . . . . .
N15 N 0.8317(3) 0.0349(2) 0.94965(19) 0.0208(7) Uani 1 1 d . . . . .
N16 N -0.0330(3) 0.8504(3) 0.08365(19) 0.0229(7) Uani 1 1 d . . . . .
N9 N 0.0906(3) 0.6264(2) -0.05977(19) 0.0210(7) Uani 1 1 d . . . . .
N20 N 0.0421(3) 0.7314(2) 0.30955(18) 0.0205(7) Uani 1 1 d . . . . .
N11 N 0.2944(3) 0.3228(2) 0.15048(18) 0.0198(7) Uani 1 1 d . . . . .
N22 N 0.1401(3) 0.5103(2) 0.39899(18) 0.0206(7) Uani 1 1 d . . . . .
N23 N 0.1728(3) 0.6344(2) 0.20878(18) 0.0196(7) Uani 1 1 d . . . . .
N18 N -0.0289(3) 0.5386(2) 0.11527(18) 0.0184(7) Uani 1 1 d . . . . .
N14 N 0.6911(3) 0.0735(2) 0.85662(19) 0.0208(7) Uani 1 1 d . . . . .
N24 N 0.2539(3) 0.6103(2) 0.27196(19) 0.0212(7) Uani 1 1 d . . . . .
N3 N 0.2624(3) 0.7167(2) -0.26164(18) 0.0210(7) Uani 1 1 d . . . . .
N13 N 0.4849(3) 0.2133(2) 0.52642(19) 0.0223(7) Uani 1 1 d . . . . .
N19 N 0.1367(3) 0.7026(2) 0.35929(19) 0.0218(7) Uani 1 1 d . . . . .
N12 N 0.5166(3) 0.1638(2) 0.47632(19) 0.0232(7) Uani 1 1 d . . . . .
N8 N 0.3931(3) 0.7777(3) -0.0875(2) 0.0307(8) Uani 1 1 d . . . . .
N17 N -0.2408(3) 0.6570(3) 0.3019(2) 0.0350(9) Uani 1 1 d . . . . .
C10 C 0.1068(3) 0.8950(3) -0.1403(2) 0.0183(8) Uani 1 1 d . . . . .
C28 C 0.8046(3) 0.0513(3) 0.8683(2) 0.0210(9) Uani 1 1 d . . . . .
H28 H 0.858428 0.047959 0.823592 0.025 Uiso 1 1 calc R . . . .
C15 C 0.1899(3) 0.3822(3) 0.1350(2) 0.0213(9) Uani 1 1 d . . . . .
H15 H 0.147849 0.407040 0.176621 0.026 Uiso 1 1 calc R . . . .
C24 C 0.6768(3) 0.0524(3) 0.7172(2) 0.0230(9) Uani 1 1 d . . . . .
H24 H 0.738322 -0.004346 0.734010 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3541(3) 0.2849(3) 0.2317(2) 0.0202(9) Uani 1 1 d . . . . .
C7 C -0.0597(3) 0.8293(3) -0.2573(2) 0.0204(9) Uani 1 1 d . . . . .
H7 H -0.093373 0.816613 -0.200789 0.024 Uiso 1 1 calc R . . . .
C1 C 0.2689(3) 1.0212(3) -0.2967(2) 0.0208(9) Uani 1 1 d . . . . .
H1 H 0.280669 1.035374 -0.245757 0.025 Uiso 1 1 calc R . . . .
C23 C 0.6280(3) 0.0860(3) 0.6345(2) 0.0211(9) Uani 1 1 d . . . . .
H23 H 0.655449 0.051844 0.594683 0.025 Uiso 1 1 calc R . . . .
C31 C -0.0230(3) 0.7709(3) 0.1419(2) 0.0195(9) Uani 1 1 d . . . . .
C33 C -0.0198(3) 0.5731(3) 0.1683(2) 0.0183(8) Uani 1 1 d . . . . .
C36 C -0.0069(4) 0.8259(3) 0.3087(2) 0.0233(9) Uani 1 1 d . . . . .
H36 H -0.074736 0.864931 0.278335 0.028 Uiso 1 1 calc R . . . .
C40 C 0.2278(4) 0.6476(3) 0.1320(2) 0.0258(9) Uani 1 1 d . . . . .
H40 H 0.192393 0.664395 0.077140 0.031 Uiso 1 1 calc R . . . .
C8 C -0.1183(4) 0.8461(3) -0.3335(2) 0.0254(9) Uani 1 1 d . . . . .
H8 H -0.197415 0.847440 -0.339055 0.031 Uiso 1 1 calc R . . . .
C9 C -0.0368(3) 0.8603(3) -0.3987(2) 0.0218(9) Uani 1 1 d . . . . .
H9 H -0.049677 0.873267 -0.458728 0.026 Uiso 1 1 calc R . . . .
C29 C 0.6426(4) 0.0720(3) 0.9360(2) 0.0289(10) Uani 1 1 d . . . . .
H29 H 0.563977 0.085674 0.948694 0.035 Uiso 1 1 calc R . . . .
C39 C 0.1455(4) 0.4221(3) 0.4722(2) 0.0262(10) Uani 1 1 d . . . . .
H39 H 0.199256 0.400663 0.518267 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3155(3) 0.7883(3) -0.1303(2) 0.0220(9) Uani 1 1 d . . . . .
C3 C 0.2581(3) 1.0370(3) -0.4345(2) 0.0228(9) Uani 1 1 d . . . . .
H3 H 0.260014 1.062994 -0.496987 0.027 Uiso 1 1 calc R . . . .
C22 C 0.5392(3) 0.1696(3) 0.6105(2) 0.0211(9) Uani 1 1 d . . . . .
C2 C 0.2814(3) 1.0901(3) -0.3831(2) 0.0243(9) Uani 1 1 d . . . . .
H2 H 0.301611 1.158853 -0.402180 0.029 Uiso 1 1 calc R . . . .
C30 C 0.7306(4) 0.0470(3) 0.9921(3) 0.0286(10) Uani 1 1 d . . . . .
H30 H 0.723140 0.038926 1.052281 0.034 Uiso 1 1 calc R . . . .
C35 C 0.0568(4) 0.8588(3) 0.3594(2) 0.0272(10) Uani 1 1 d . . . . .
H35 H 0.041338 0.922621 0.370405 0.033 Uiso 1 1 calc R . . . .
C17 C 0.4272(3) 0.1910(3) 0.2568(2) 0.0220(9) Uani 1 1 d . . . . .
H17 H 0.440995 0.151849 0.219231 0.026 Uiso 1 1 calc R . . . .
C25 C 0.6347(3) 0.1026(3) 0.7749(2) 0.0213(9) Uani 1 1 d . . . . .
C32 C -0.1483(4) 0.6535(3) 0.2784(2) 0.0234(9) Uani 1 1 d . . . . .
C12 C 0.1301(3) 0.6954(3) -0.1117(2) 0.0179(8) Uani 1 1 d . . . . .
C21 C 0.3330(4) 0.3429(3) 0.2866(2) 0.0290(10) Uani 1 1 d . . . . .
H21 H 0.282718 0.408045 0.268377 0.035 Uiso 1 1 calc R . . . .
C19 C 0.4592(3) 0.2099(3) 0.3934(2) 0.0212(9) Uani 1 1 d . . . . .
C42 C 0.3566(3) 0.6098(3) 0.2339(3) 0.0276(10) Uani 1 1 d . . . . .
H42 H 0.426927 0.595873 0.263187 0.033 Uiso 1 1 calc R . . . .
C18 C 0.4810(3) 0.1537(3) 0.3381(2) 0.0253(9) Uani 1 1 d . . . . .
H18 H 0.532782 0.089427 0.355622 0.030 Uiso 1 1 calc R . . . .
C6 C 0.2988(3) 0.6656(3) -0.3751(3) 0.0266(10) Uani 1 1 d . . . . .
H6 H 0.303664 0.666736 -0.433590 0.032 Uiso 1 1 calc R . . . .
C37 C 0.0021(4) 0.4303(3) 0.3908(2) 0.0240(9) Uani 1 1 d . . . . .
H37 H -0.062299 0.413717 0.370421 0.029 Uiso 1 1 calc R . . . .
C26 C 0.5432(3) 0.1816(3) 0.7530(2) 0.0260(9) Uani 1 1 d . . . . .
H26 H 0.512705 0.212614 0.794292 0.031 Uiso 1 1 calc R . . . .
C27 C 0.4954(4) 0.2160(3) 0.6703(2) 0.0282(10) Uani 1 1 d . . . . .
H27 H 0.432534 0.271441 0.654518 0.034 Uiso 1 1 calc R . . . .
C34 C 0.1464(4) 0.7790(3) 0.3896(2) 0.0258(10) Uani 1 1 d . . . . .
H34 H 0.205770 0.777825 0.426039 0.031 Uiso 1 1 calc R . . . .
C4 C 0.3115(3) 0.6153(3) -0.2320(3) 0.0266(9) Uani 1 1 d . . . . .
H4 H 0.327858 0.573534 -0.172019 0.032 Uiso 1 1 calc R . . . .
C38 C 0.0591(4) 0.3688(3) 0.4684(2) 0.0280(10) Uani 1 1 d . . . . .
H38 H 0.042205 0.303626 0.510113 0.034 Uiso 1 1 calc R . . . .
C20 C 0.3855(4) 0.3053(3) 0.3672(2) 0.0276(10) Uani 1 1 d . . . . .
H20 H 0.371293 0.344317 0.404860 0.033 Uiso 1 1 calc R . . . .
C5 C 0.3352(4) 0.5801(3) -0.3015(3) 0.0294(10) Uani 1 1 d . . . . .
H5 H 0.369208 0.511559 -0.298574 0.035 Uiso 1 1 calc R . . . .
C41 C 0.3438(4) 0.6329(3) 0.1450(3) 0.0320(10) Uani 1 1 d . . . . .
H41 H 0.402289 0.637714 0.101936 0.038 Uiso 1 1 calc R . . . .
C13 C 0.2405(4) 0.3532(4) 0.0177(3) 0.0359(11) Uani 1 1 d . . . . .
H13 H 0.239394 0.354141 -0.040567 0.043 Uiso 1 1 calc R . . . .
C14 C 0.3275(4) 0.3044(4) 0.0743(3) 0.0354(11) Uani 1 1 d . . . . .
H14 H 0.396976 0.265522 0.063926 0.043 Uiso 1 1 calc R . . . .
B1 B 0.1864(4) 0.8554(4) -0.4017(3) 0.0216(10) Uani 1 1 d . . . . .
H1A H 0.186976 0.870047 -0.466280 0.026 Uiso 1 1 calc R . . . .
B2 B 0.2143(4) 0.5986(3) 0.3667(3) 0.0223(10) Uani 1 1 d . . . . .
H2A H 0.280057 0.583494 0.406614 0.027 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 N10 2.122(3) 2_565 ?
Co1 N10 2.122(3) . ?
Co1 N9 2.096(3) . ?
Co1 N9 2.096(3) 2_565 ?
Co1 N18 2.137(3) 2_565 ?
Co1 N18 2.137(3) . ?
Fe2 N21 1.980(3) . ?
Fe2 N20 1.990(3) . ?
Fe2 N23 1.978(3) . ?
Fe2 C31 1.911(4) . ?
Fe2 C33 1.914(4) . ?
Fe2 C32 1.937(5) . ?
Fe1 N5 1.989(3) . ?
Fe1 N1 1.979(3) . ?
Fe1 N3 1.966(3) . ?
Fe1 C10 1.916(4) . ?
Fe1 C11 1.924(4) . ?
Fe1 C12 1.896(4) . ?
Co2 N7 2.120(3) . ?
Co2 N7 2.120(3) 2_575 ?
Co2 N15 2.133(3) 2_666 ?
Co2 N15 2.133(3) 1_464 ?
Co2 N16 2.096(3) . ?
Co2 N16 2.096(3) 2_575 ?
N5 N6 1.370(4) . ?
N5 C7 1.328(5) . ?
N10 C15 1.316(4) . ?
N10 C13 1.377(5) . ?
N21 N22 1.365(4) . ?
N21 C37 1.337(5) . ?
N6 C9 1.341(5) . ?
N6 B1 1.550(5) . ?
N2 N1 1.369(4) . ?
N2 C3 1.345(5) . ?
N2 B1 1.537(5) . ?
N1 C1 1.335(5) . ?
N4 N3 1.372(4) . ?
N4 C6 1.352(5) . ?
N4 B1 1.524(5) . ?
N7 C10 1.139(5) . ?
N15 C28 1.319(4) . ?
N15 C30 1.367(5) . ?
N16 C31 1.150(5) . ?
N9 C12 1.160(5) . ?
N20 N19 1.352(4) . ?
N20 C36 1.333(5) . ?
N11 C15 1.355(5) . ?
N11 C16 1.427(4) . ?
N11 C14 1.384(5) . ?
N22 C39 1.350(5) . ?
N22 B2 1.538(5) . ?
N23 N24 1.374(4) . ?
N23 C40 1.342(5) . ?
N18 C33 1.153(4) . ?
N14 C28 1.347(5) . ?
N14 C29 1.381(5) . ?
N14 C25 1.428(4) . ?
N24 C42 1.336(5) . ?
N24 B2 1.548(5) . ?
N3 C4 1.341(5) . ?
N13 N12 1.253(4) . ?
N13 C22 1.433(4) . ?
N19 C34 1.346(5) . ?
N19 B2 1.542(5) . ?
N12 C19 1.434(4) . ?
N8 C11 1.156(5) . ?
N17 C32 1.142(5) . ?
C28 H28 0.9500 . ?
C15 H15 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.392(5) . ?
C24 C25 1.390(5) . ?
C16 C17 1.373(5) . ?
C16 C21 1.396(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.396(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.397(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(5) . ?
C9 H9 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.355(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.381(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.372(5) . ?
C22 C27 1.389(5) . ?
C2 H2 0.9500 . ?
C30 H30 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.369(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(5) . ?
C25 C26 1.369(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(5) . ?
C19 C18 1.382(5) . ?
C19 C20 1.391(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.384(5) . ?
C18 H18 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.371(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C27 H27 0.9500 . ?
C34 H34 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C38 H38 0.9500 . ?
C20 H20 0.9500 . ?
C5 H5 0.9500 . ?
C41 H41 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.351(5) . ?
C14 H14 0.9500 . ?
B1 H1A 1.0000 . ?
B2 H2A 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
N10 Co1 N10 180.0 . 2_565 ?
N10 Co1 N18 90.55(11) 2_565 . ?
N10 Co1 N18 89.45(11) . . ?
N10 Co1 N18 89.45(11) 2_565 2_565 ?
N10 Co1 N18 90.55(11) . 2_565 ?
N9 Co1 N10 89.64(12) . . ?
N9 Co1 N10 90.36(12) 2_565 . ?
N9 Co1 N10 90.36(12) . 2_565 ?
N9 Co1 N10 89.64(12) 2_565 2_565 ?
N9 Co1 N9 180.0 2_565 . ?
N9 Co1 N18 88.70(11) . 2_565 ?
N9 Co1 N18 91.30(11) 2_565 2_565 ?
N9 Co1 N18 91.30(11) . . ?
N9 Co1 N18 88.70(11) 2_565 . ?
N18 Co1 N18 180.00(4) . 2_565 ?
N21 Fe2 N20 88.99(12) . . ?
N23 Fe2 N21 88.26(12) . . ?
N23 Fe2 N20 87.62(13) . . ?
C31 Fe2 N21 177.27(14) . . ?
C31 Fe2 N20 88.92(13) . . ?
C31 Fe2 N23 89.90(15) . . ?
C31 Fe2 C33 85.50(14) . . ?
C31 Fe2 C32 90.89(16) . . ?
C33 Fe2 N21 96.54(13) . . ?
C33 Fe2 N20 174.25(13) . . ?
C33 Fe2 N23 90.94(14) . . ?
C33 Fe2 C32 89.72(16) . . ?
C32 Fe2 N21 90.93(14) . . ?
C32 Fe2 N20 91.80(14) . . ?
C32 Fe2 N23 179.01(13) . . ?
N1 Fe1 N5 87.75(12) . . ?
N3 Fe1 N5 87.76(12) . . ?
N3 Fe1 N1 89.78(12) . . ?
C10 Fe1 N5 91.69(14) . . ?
C10 Fe1 N1 92.93(14) . . ?
C10 Fe1 N3 177.21(14) . . ?
C10 Fe1 C11 87.44(15) . . ?
C11 Fe1 N5 179.11(15) . . ?
C11 Fe1 N1 92.16(14) . . ?
C11 Fe1 N3 93.13(14) . . ?
C12 Fe1 N5 90.93(14) . . ?
C12 Fe1 N1 177.90(15) . . ?
C12 Fe1 N3 91.81(14) . . ?
C12 Fe1 C10 85.47(15) . . ?
C12 Fe1 C11 89.13(15) . . ?
N7 Co2 N7 180.0 2_575 . ?
N7 Co2 N15 90.51(12) . 1_464 ?
N7 Co2 N15 89.49(12) . 2_666 ?
N7 Co2 N15 90.51(12) 2_575 2_666 ?
N7 Co2 N15 89.49(12) 2_575 1_464 ?
N15 Co2 N15 180.0 1_464 2_666 ?
N16 Co2 N7 88.26(12) 2_575 . ?
N16 Co2 N7 91.74(12) 2_575 2_575 ?
N16 Co2 N7 91.74(12) . . ?
N16 Co2 N7 88.26(12) . 2_575 ?
N16 Co2 N15 89.51(12) 2_575 2_666 ?
N16 Co2 N15 90.49(12) 2_575 1_464 ?
N16 Co2 N15 89.52(12) . 1_464 ?
N16 Co2 N15 90.48(12) . 2_666 ?
N16 Co2 N16 180.0 2_575 . ?
N6 N5 Fe1 119.4(2) . . ?
C7 N5 Fe1 133.6(2) . . ?
C7 N5 N6 106.8(3) . . ?
C15 N10 Co1 125.0(3) . . ?
C15 N10 C13 104.8(3) . . ?
C13 N10 Co1 129.9(2) . . ?
N22 N21 Fe2 119.4(2) . . ?
C37 N21 Fe2 133.7(3) . . ?
C37 N21 N22 106.6(3) . . ?
N5 N6 B1 117.9(3) . . ?
C9 N6 N5 109.4(3) . . ?
C9 N6 B1 132.6(3) . . ?
N1 N2 B1 118.1(3) . . ?
C3 N2 N1 109.1(3) . . ?
C3 N2 B1 132.4(3) . . ?
N2 N1 Fe1 119.6(2) . . ?
C1 N1 Fe1 133.1(2) . . ?
C1 N1 N2 106.8(3) . . ?
N3 N4 B1 118.3(3) . . ?
C6 N4 N3 108.7(3) . . ?
C6 N4 B1 132.1(3) . . ?
C10 N7 Co2 165.5(3) . . ?
C28 N15 Co2 125.8(3) . 1_646 ?
C28 N15 C30 105.6(3) . . ?
C30 N15 Co2 128.6(2) . 1_646 ?
C31 N16 Co2 159.2(3) . . ?
C12 N9 Co1 162.8(3) . . ?
N19 N20 Fe2 120.1(2) . . ?
C36 N20 Fe2 132.0(3) . . ?
C36 N20 N19 107.5(3) . . ?
C15 N11 C16 125.3(3) . . ?
C15 N11 C14 106.6(3) . . ?
C14 N11 C16 128.1(3) . . ?
N21 N22 B2 118.8(3) . . ?
C39 N22 N21 109.7(3) . . ?
C39 N22 B2 131.5(3) . . ?
N24 N23 Fe2 119.2(2) . . ?
C40 N23 Fe2 133.5(3) . . ?
C40 N23 N24 107.3(3) . . ?
C33 N18 Co1 161.6(3) . . ?
C28 N14 C29 106.9(3) . . ?
C28 N14 C25 125.4(3) . . ?
C29 N14 C25 127.5(3) . . ?
N23 N24 B2 118.6(3) . . ?
C42 N24 N23 108.8(3) . . ?
C42 N24 B2 132.4(3) . . ?
N4 N3 Fe1 119.8(2) . . ?
C4 N3 Fe1 132.7(3) . . ?
C4 N3 N4 106.7(3) . . ?
N12 N13 C22 114.7(3) . . ?
N20 N19 B2 118.3(3) . . ?
C34 N19 N20 109.1(3) . . ?
C34 N19 B2 132.4(3) . . ?
N13 N12 C19 112.7(3) . . ?
N7 C10 Fe1 177.3(3) . . ?
N15 C28 N14 111.5(3) . . ?
N15 C28 H28 124.2 . . ?
N14 C28 H28 124.2 . . ?
N10 C15 N11 112.0(3) . . ?
N10 C15 H15 124.0 . . ?
N11 C15 H15 124.0 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C17 C16 N11 120.5(3) . . ?
C17 C16 C21 120.8(3) . . ?
C21 C16 N11 118.7(3) . . ?
N5 C7 H7 124.9 . . ?
N5 C7 C8 110.2(3) . . ?
C8 C7 H7 124.9 . . ?
N1 C1 H1 124.9 . . ?
N1 C1 C2 110.2(3) . . ?
C2 C1 H1 124.9 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
N16 C31 Fe2 172.6(3) . . ?
N18 C33 Fe2 170.9(3) . . ?
N20 C36 H36 125.2 . . ?
N20 C36 C35 109.6(4) . . ?
C35 C36 H36 125.2 . . ?
N23 C40 H40 125.2 . . ?
N23 C40 C41 109.6(3) . . ?
C41 C40 H40 125.2 . . ?
C7 C8 H8 127.5 . . ?
C9 C8 C7 105.0(3) . . ?
C9 C8 H8 127.5 . . ?
N6 C9 C8 108.6(3) . . ?
N6 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
N14 C29 H29 127.2 . . ?
C30 C29 N14 105.7(4) . . ?
C30 C29 H29 127.2 . . ?
N22 C39 H39 126.1 . . ?
N22 C39 C38 107.8(3) . . ?
C38 C39 H39 126.1 . . ?
N8 C11 Fe1 178.5(4) . . ?
N2 C3 H3 125.5 . . ?
N2 C3 C2 109.0(3) . . ?
C2 C3 H3 125.5 . . ?
C23 C22 N13 124.7(3) . . ?
C23 C22 C27 120.1(3) . . ?
C27 C22 N13 115.2(3) . . ?
C1 C2 H2 127.5 . . ?
C3 C2 C1 105.0(3) . . ?
C3 C2 H2 127.5 . . ?
N15 C30 H30 124.8 . . ?
C29 C30 N15 110.3(3) . . ?
C29 C30 H30 124.8 . . ?
C36 C35 H35 127.5 . . ?
C34 C35 C36 104.9(3) . . ?
C34 C35 H35 127.5 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(3) . . ?
C18 C17 H17 120.3 . . ?
C24 C25 N14 119.0(3) . . ?
C26 C25 N14 119.9(3) . . ?
C26 C25 C24 121.1(3) . . ?
N17 C32 Fe2 177.9(4) . . ?
N9 C12 Fe1 175.8(3) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.7(4) . . ?
C20 C21 H21 120.1 . . ?
C18 C19 N12 116.0(3) . . ?
C18 C19 C20 120.1(3) . . ?
C20 C19 N12 123.9(3) . . ?
N24 C42 H42 125.6 . . ?
N24 C42 C41 108.9(4) . . ?
C41 C42 H42 125.6 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
N4 C6 H6 125.4 . . ?
N4 C6 C5 109.2(3) . . ?
C5 C6 H6 125.4 . . ?
N21 C37 H37 124.9 . . ?
N21 C37 C38 110.2(3) . . ?
C38 C37 H37 124.9 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.1(4) . . ?
C26 C27 H27 119.9 . . ?
N19 C34 C35 108.8(3) . . ?
N19 C34 H34 125.6 . . ?
C35 C34 H34 125.6 . . ?
N3 C4 H4 124.8 . . ?
N3 C4 C5 110.3(3) . . ?
C5 C4 H4 124.8 . . ?
C39 C38 C37 105.6(3) . . ?
C39 C38 H38 127.2 . . ?
C37 C38 H38 127.2 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C6 C5 C4 105.0(4) . . ?
C6 C5 H5 127.5 . . ?
C4 C5 H5 127.5 . . ?
C40 C41 C42 105.5(4) . . ?
C40 C41 H41 127.3 . . ?
C42 C41 H41 127.3 . . ?
N10 C13 H13 124.5 . . ?
C14 C13 N10 111.0(3) . . ?
C14 C13 H13 124.5 . . ?
N11 C14 H14 127.2 . . ?
C13 C14 N11 105.6(4) . . ?
C13 C14 H14 127.2 . . ?
N6 B1 H1A 111.3 . . ?
N2 B1 N6 106.2(3) . . ?
N2 B1 H1A 111.3 . . ?
N4 B1 N6 106.4(3) . . ?
N4 B1 N2 109.9(3) . . ?
N4 B1 H1A 111.3 . . ?
N22 B2 N24 107.4(3) . . ?
N22 B2 N19 107.4(3) . . ?
N22 B2 H2A 111.8 . . ?
N24 B2 H2A 111.8 . . ?
N19 B2 N24 106.3(3) . . ?
N19 B2 H2A 111.8 . . ?

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 C15 N11 -175.4(2) . . . . ?
Co1 N10 C13 C14 174.7(3) . . . . ?
Fe2 N21 N22 C39 173.5(2) . . . . ?
Fe2 N21 N22 B2 -6.2(4) . . . . ?
Fe2 N21 C37 C38 -173.1(3) . . . . ?
Fe2 N20 N19 C34 173.1(2) . . . . ?
Fe2 N20 N19 B2 -3.4(4) . . . . ?
Fe2 N20 C36 C35 -172.1(3) . . . . ?
Fe2 N23 N24 C42 -178.8(2) . . . . ?
Fe2 N23 N24 B2 -3.6(4) . . . . ?
Fe2 N23 C40 C41 178.8(3) . . . . ?
Fe1 N5 N6 C9 176.4(2) . . . . ?
Fe1 N5 N6 B1 -0.4(4) . . . . ?
Fe1 N5 C7 C8 -175.8(3) . . . . ?
Fe1 N1 C1 C2 -170.5(3) . . . . ?
Fe1 N3 C4 C5 168.8(3) . . . . ?
Co2 N15 C28 N14 -178.9(2) 1_646 . . . ?
Co2 N15 C30 C29 178.1(3) 1_646 . . . ?
N5 N6 C9 C8 0.0(4) . . . . ?
N5 N6 B1 N2 -58.5(4) . . . . ?
N5 N6 B1 N4 58.6(4) . . . . ?
N5 C7 C8 C9 0.3(4) . . . . ?
N10 C13 C14 N11 -0.2(5) . . . . ?
N21 N22 C39 C38 1.2(4) . . . . ?
N21 N22 B2 N24 -53.2(4) . . . . ?
N21 N22 B2 N19 60.8(4) . . . . ?
N21 C37 C38 C39 0.4(5) . . . . ?
N6 N5 C7 C8 -0.4(4) . . . . ?
N2 N1 C1 C2 1.0(4) . . . . ?
N2 C3 C2 C1 0.6(4) . . . . ?
N1 N2 C3 C2 0.0(4) . . . . ?
N1 N2 B1 N6 59.6(4) . . . . ?
N1 N2 B1 N4 -55.2(4) . . . . ?
N1 C1 C2 C3 -1.0(5) . . . . ?
N4 N3 C4 C5 -0.6(4) . . . . ?
N4 C6 C5 C4 -0.2(5) . . . . ?
N20 N19 C34 C35 0.1(4) . . . . ?
N20 N19 B2 N22 -54.9(4) . . . . ?
N20 N19 B2 N24 59.8(4) . . . . ?
N20 C36 C35 C34 0.4(4) . . . . ?
N11 C16 C17 C18 -177.4(3) . . . . ?
N11 C16 C21 C20 176.9(4) . . . . ?
N22 N21 C37 C38 0.3(4) . . . . ?
N22 C39 C38 C37 -1.0(4) . . . . ?
N23 N24 C42 C41 -0.4(4) . . . . ?
N23 N24 B2 N22 58.9(4) . . . . ?
N23 N24 B2 N19 -55.8(4) . . . . ?
N23 C40 C41 C42 0.1(5) . . . . ?
N14 C29 C30 N15 1.1(5) . . . . ?
N14 C25 C26 C27 174.1(3) . . . . ?
N24 N23 C40 C41 -0.4(4) . . . . ?
N24 C42 C41 C40 0.2(5) . . . . ?
N3 N4 C6 C5 -0.1(4) . . . . ?
N3 N4 B1 N6 -58.5(4) . . . . ?
N3 N4 B1 N2 56.1(4) . . . . ?
N3 C4 C5 C6 0.5(5) . . . . ?
N13 N12 C19 C18 -173.6(3) . . . . ?
N13 N12 C19 C20 6.5(5) . . . . ?
N13 C22 C27 C26 -178.5(3) . . . . ?
N19 N20 C36 C35 -0.4(4) . . . . ?
N12 N13 C22 C23 6.3(5) . . . . ?
N12 N13 C22 C27 -172.6(3) . . . . ?
N12 C19 C18 C17 178.6(3) . . . . ?
N12 C19 C20 C21 -179.2(4) . . . . ?
C28 N15 C30 C29 -0.8(5) . . . . ?
C28 N14 C29 C30 -1.0(4) . . . . ?
C28 N14 C25 C24 39.3(5) . . . . ?
C28 N14 C25 C26 -138.3(4) . . . . ?
C15 N10 C13 C14 0.8(5) . . . . ?
C15 N11 C16 C17 149.0(4) . . . . ?
C15 N11 C16 C21 -28.4(5) . . . . ?
C15 N11 C14 C13 -0.5(5) . . . . ?
C24 C23 C22 N13 177.8(3) . . . . ?
C24 C23 C22 C27 -3.3(6) . . . . ?
C24 C25 C26 C27 -3.4(6) . . . . ?
C16 N11 C15 N10 -176.9(3) . . . . ?
C16 N11 C14 C13 177.4(4) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
C16 C21 C20 C19 0.1(6) . . . . ?
C7 N5 N6 C9 0.2(4) . . . . ?
C7 N5 N6 B1 -176.6(3) . . . . ?
C7 C8 C9 N6 -0.2(4) . . . . ?
C23 C24 C25 N14 -174.9(3) . . . . ?
C23 C24 C25 C26 2.7(6) . . . . ?
C23 C22 C27 C26 2.5(6) . . . . ?
C36 N20 N19 C34 0.2(4) . . . . ?
C36 N20 N19 B2 -176.3(3) . . . . ?
C36 C35 C34 N19 -0.3(4) . . . . ?
C40 N23 N24 C42 0.5(4) . . . . ?
C40 N23 N24 B2 175.7(3) . . . . ?
C9 N6 B1 N2 125.6(4) . . . . ?
C9 N6 B1 N4 -117.3(4) . . . . ?
C29 N14 C28 N15 0.6(4) . . . . ?
C29 N14 C25 C24 -147.2(4) . . . . ?
C29 N14 C25 C26 35.2(6) . . . . ?
C39 N22 B2 N24 127.2(4) . . . . ?
C39 N22 B2 N19 -118.8(4) . . . . ?
C3 N2 N1 Fe1 172.2(2) . . . . ?
C3 N2 N1 C1 -0.6(4) . . . . ?
C3 N2 B1 N6 -112.0(4) . . . . ?
C3 N2 B1 N4 133.2(4) . . . . ?
C22 N13 N12 C19 179.4(3) . . . . ?
C30 N15 C28 N14 0.1(4) . . . . ?
C17 C16 C21 C20 -0.5(6) . . . . ?
C25 N14 C28 N15 175.2(3) . . . . ?
C25 N14 C29 C30 -175.5(4) . . . . ?
C25 C24 C23 C22 0.7(6) . . . . ?
C25 C26 C27 C22 0.8(6) . . . . ?
C21 C16 C17 C18 -0.2(6) . . . . ?
C42 N24 B2 N22 -127.2(4) . . . . ?
C42 N24 B2 N19 118.0(4) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C6 N4 N3 Fe1 -170.6(2) . . . . ?
C6 N4 N3 C4 0.5(4) . . . . ?
C6 N4 B1 N6 109.3(4) . . . . ?
C6 N4 B1 N2 -136.1(4) . . . . ?
C37 N21 N22 C39 -1.0(4) . . . . ?
C37 N21 N22 B2 179.3(3) . . . . ?
C34 N19 B2 N22 129.6(4) . . . . ?
C34 N19 B2 N24 -115.6(4) . . . . ?
C20 C19 C18 C17 -1.5(6) . . . . ?
C13 N10 C15 N11 -1.1(4) . . . . ?
C14 N11 C15 N10 1.0(4) . . . . ?
C14 N11 C16 C17 -28.5(6) . . . . ?
C14 N11 C16 C21 154.2(4) . . . . ?
B1 N6 C9 C8 176.2(4) . . . . ?
B1 N2 N1 Fe1 -1.2(4) . . . . ?
B1 N2 N1 C1 -174.0(3) . . . . ?
B1 N2 C3 C2 172.1(4) . . . . ?
B1 N4 N3 Fe1 -0.1(4) . . . . ?
B1 N4 N3 C4 170.9(3) . . . . ?
B1 N4 C6 C5 -168.8(4) . . . . ?
B2 N22 C39 C38 -179.1(4) . . . . ?
B2 N24 C42 C41 -174.7(4) . . . . ?
B2 N19 C34 C35 175.9(4) . . . . ?

_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_Complex-1_245K
_database_code_depnum_ccdc_archive 'CCDC 2270789'
loop_
_audit_author_name
_audit_author_address
'Jyoti Yadav'
;IISER BHOPAL
India
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_Complex-1_245K      
;
PROBLEM: Short Inter D...A Contact N1 ..O5C . 2.77 Ang.
RESPONSE: The position of O5C of water molecule may have the position disorder
;
# end Validation Reply Form

_audit_creation_date             2023-11-07
_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         'C42 H34 B2 Co Fe2 N24, H O0.7, 2.8(O)'
_chemical_formula_sum            'C42 H35 B2 Co Fe2 N24 O3.50'
_chemical_formula_weight         1124.19
_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'
Co Co 0.3494 0.9721 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.328(6)
_cell_length_b                   13.811(7)
_cell_length_c                   16.392(8)
_cell_angle_alpha                68.709(14)
_cell_angle_beta                 86.930(15)
_cell_angle_gamma                79.551(16)
_cell_volume                     2557(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4805
_cell_measurement_temperature    245(2)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74570
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.884
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_temperature      245.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                6400
_reflns_number_total             10961
_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       
'Bruker Instrument Server (BIS) V6.2.15/2021-03-15'
_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         0.406
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         10961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.022
_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)+(0.0283P)²+1.7599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 O5C, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H17A)=Sof(N10A)=Sof(N11A)=1-FVAR(1)
 Sof(N10)=Sof(H17)=Sof(N11)=FVAR(1)
 Fixed Sof: C15(0.55) H15(0.55) C14(0.55) H14(0.55) O4(0.5) H4A(0.5) H4B(0.5)
 C16(0.45) H16(0.45) O5A(0.5) C13(0.45) H13(0.45) O2A(0.2) O1A(0.8) O5C(0.3)
 O2C(0.4) O5B(0.2) O2B(0.3) O3(0.1) O1B(0.2)
4.a Free rotating group:
 O4(H4A,H4B)
4.b Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
4.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C7(H7), C4(H4), C6(H6), C29(H29), C44(H44), C9(H9), C41(H41),
 C8(H8), C32(H32), C15(H15), C14(H14), C42(H42), C5(H5), C28(H28), C38(H38),
 C21(H21), C37(H37), C19(H19), C12(H12), C25(H25), C23(H23), C10(H10), C20(H20),
  C43(H43), C39(H39), C26(H26), C11(H11), C30(H30), C40(H40), C31(H31),
 C17(H17), C17(H17A), C16(H16), C13(H13)
;
_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 0.000000 0.500000 0.000000 0.03331(19) Uani 1 2 d S T P . .
Co2 Co 1.000000 0.000000 1.000000 0.0385(2) Uani 1 2 d S T P . .
Fe2 Fe 0.99279(5) 0.35127(4) 0.75845(3) 0.03686(16) Uani 1 1 d . . . . .
Fe1 Fe 0.18014(5) 0.80599(5) -0.20132(3) 0.04352(18) Uani 1 1 d . . . . .
N23 N 0.9555(3) 0.4808(3) 0.6535(2) 0.0436(8) Uani 1 1 d . . . . .
N21 N 0.8360(3) 0.3669(3) 0.7887(2) 0.0440(8) Uani 1 1 d . . . . .
N19 N 0.9619(3) 0.2677(3) 0.68954(19) 0.0436(9) Uani 1 1 d . . . . .
N4 N 0.2329(3) 0.9286(3) -0.28882(19) 0.0439(9) Uani 1 1 d . . . . .
N6 N 0.0510(3) 0.8365(3) -0.2790(2) 0.0459(9) Uani 1 1 d . . . . .
N5 N 0.2273(3) 0.9435(3) -0.3760(2) 0.0471(9) Uani 1 1 d . . . . .
N18 N 1.0303(3) 0.4514(3) 0.8899(2) 0.0447(9) Uani 1 1 d . . . . .
N16 N 1.0357(3) 0.1466(3) 0.9161(2) 0.0473(9) Uani 1 1 d . . . . .
N2 N 0.0614(3) 0.9363(3) -0.0964(2) 0.0472(9) Uani 1 1 d . . . . .
N7 N 0.0655(3) 0.8586(3) -0.3658(2) 0.0478(9) Uani 1 1 d . . . . .
N9 N 0.2567(3) 0.7164(3) -0.2636(2) 0.0527(10) Uani 1 1 d . . . . .
N15 N 0.8396(3) 0.0405(3) 0.9438(2) 0.0457(9) Uani 1 1 d . . . . .
N8 N 0.2523(3) 0.7526(3) -0.3533(2) 0.0513(9) Uani 1 1 d . . . . .
N24 N 0.8698(3) 0.4891(3) 0.6014(2) 0.0492(9) Uani 1 1 d . . . . .
N14 N 0.7041(3) 0.0843(3) 0.8482(2) 0.0545(10) Uani 1 1 d . . . . .
N22 N 0.7582(3) 0.3937(3) 0.7251(2) 0.0517(9) Uani 1 1 d . . . . .
N20 N 0.8694(3) 0.2988(3) 0.6393(2) 0.0507(9) Uani 1 1 d . . . . .
N13 N 0.4818(3) 0.2103(3) 0.5278(2) 0.0548(10) Uani 1 1 d . . . . .
N12 N 0.5126(3) 0.1629(3) 0.4772(2) 0.0543(10) Uani 1 1 d . . . . .
N3 N 0.0841(3) 0.6250(3) -0.0658(2) 0.0546(10) Uani 1 1 d . . . . .
C2 C 0.1045(3) 0.8895(3) -0.1375(2) 0.0414(10) Uani 1 1 d . . . . .
C24 C 0.5433(4) 0.1712(4) 0.6088(3) 0.0514(12) Uani 1 1 d . . . . .
C35 C 1.0216(3) 0.4194(3) 0.8356(2) 0.0404(10) Uani 1 1 d . . . . .
C33 C 1.0244(4) 0.2252(3) 0.8578(2) 0.0410(10) Uani 1 1 d . . . . .
C22 C 0.4499(4) 0.2064(4) 0.3978(3) 0.0477(11) Uani 1 1 d . . . . .
C3 C 0.1239(4) 0.6914(4) -0.1153(3) 0.0491(11) Uani 1 1 d . . . . .
N1 N 0.3819(4) 0.7593(4) -0.0839(3) 0.0729(13) Uani 1 1 d . . . . .
C36 C 1.0069(4) 0.1735(3) 0.6896(3) 0.0513(12) Uani 1 1 d . . . . .
H36 H 1.072260 0.133380 0.719972 0.062 Uiso 1 1 calc R . . . .
C27 C 0.6470(4) 0.1120(4) 0.7670(3) 0.0508(11) Uani 1 1 d . . . . .
C7 C -0.0560(4) 0.8351(4) -0.2649(3) 0.0541(12) Uani 1 1 d . . . . .
H7 H -0.089501 0.821990 -0.209930 0.065 Uiso 1 1 calc R . . . .
N17 N 1.2351(4) 0.3296(4) 0.7065(3) 0.0767(13) Uani 1 1 d . . . . .
C4 C 0.2684(4) 1.0118(4) -0.2843(3) 0.0509(11) Uani 1 1 d . . . . .
H4 H 0.280539 1.021994 -0.232093 0.061 Uiso 1 1 calc R . . . .
C6 C 0.2596(4) 1.0352(4) -0.4234(3) 0.0537(12) Uani 1 1 d . . . . .
H6 H 0.263915 1.063071 -0.484777 0.064 Uiso 1 1 calc R . . . .
C1 C 0.3061(4) 0.7762(4) -0.1271(3) 0.0514(11) Uani 1 1 d . . . . .
C29 C 0.6288(4) 0.0874(4) 0.6323(3) 0.0568(13) Uani 1 1 d . . . . .
H29 H 0.651455 0.050614 0.594306 0.068 Uiso 1 1 calc R . . . .
C44 C 1.0030(4) 0.5648(3) 0.6144(3) 0.0551(12) Uani 1 1 d . . . . .
H44 H 1.064631 0.579374 0.636210 0.066 Uiso 1 1 calc R . . . .
C9 C -0.0307(4) 0.8692(4) -0.4046(3) 0.0552(12) Uani 1 1 d . . . . .
H9 H -0.041672 0.883583 -0.464424 0.066 Uiso 1 1 calc R . . . .
C34 C 1.1456(4) 0.3374(4) 0.7274(3) 0.0498(11) Uani 1 1 d . . . . .
C18 C 0.3389(4) 0.2833(4) 0.2396(3) 0.0593(13) Uani 1 1 d . . . . .
C41 C 0.7816(4) 0.3581(4) 0.8627(3) 0.0588(13) Uani 1 1 d . . . . .
H41 H 0.815203 0.340247 0.917573 0.071 Uiso 1 1 calc R . . . .
C8 C -0.1110(4) 0.8557(4) -0.3421(3) 0.0589(13) Uani 1 1 d . . . . .
H8 H -0.186784 0.859637 -0.350121 0.071 Uiso 1 1 calc R . . . .
C32 C 0.8131(4) 0.0570(4) 0.8631(3) 0.0499(11) Uani 1 1 d . . . . .
H32 H 0.864803 0.050514 0.820333 0.060 Uiso 1 1 calc R . . . .
C15 C 0.3353(7) 0.3587(7) 0.0766(5) 0.056(2) Uani 0.55 1 d . U . A 2
H15 H 0.410155 0.339195 0.065605 0.068 Uiso 0.55 1 calc R . . A 2
C14 C 0.2544(7) 0.4082(7) 0.0170(5) 0.056(2) Uani 0.55 1 d . . . A 2
H14 H 0.263368 0.430195 -0.044034 0.067 Uiso 0.55 1 calc R . . A 2
C42 C 0.8657(5) 0.5774(4) 0.5308(3) 0.0631(14) Uani 1 1 d . . . . .
H42 H 0.814164 0.600838 0.484447 0.076 Uiso 1 1 calc R . . . .
C5 C 0.2851(4) 1.0813(4) -0.3677(3) 0.0595(13) Uani 1 1 d . . . . .
H5 H 0.308905 1.146433 -0.382701 0.071 Uiso 1 1 calc R . . . .
C28 C 0.6818(4) 0.0574(4) 0.7123(3) 0.0554(12) Uani 1 1 d . . . . .
H28 H 0.740936 0.000276 0.729056 0.067 Uiso 1 1 calc R . . . .
C38 C 0.8592(5) 0.2227(4) 0.6089(3) 0.0638(15) Uani 1 1 d . . . . .
H38 H 0.801650 0.225201 0.572447 0.077 Uiso 1 1 calc R . . . .
C21 C 0.4792(4) 0.1628(4) 0.3360(3) 0.0626(14) Uani 1 1 d . . . . .
H21 H 0.537697 0.105306 0.347919 0.075 Uiso 1 1 calc R . . . .
C37 C 0.9453(5) 0.1416(4) 0.6391(3) 0.0623(14) Uani 1 1 d . . . . .
H37 H 0.959570 0.078219 0.628173 0.075 Uiso 1 1 calc R . . . .
C19 C 0.3070(4) 0.3274(4) 0.3023(3) 0.0725(15) Uani 1 1 d . . . . .
H19 H 0.247153 0.383519 0.291271 0.087 Uiso 1 1 calc R . . . .
C12 C 0.3130(5) 0.6182(4) -0.2368(3) 0.0683(15) Uani 1 1 d . . . . .
H12 H 0.328587 0.574403 -0.178109 0.082 Uiso 1 1 calc R . . . .
C25 C 0.5068(4) 0.2216(5) 0.6656(3) 0.0740(16) Uani 1 1 d . . . . .
H25 H 0.445236 0.276316 0.650401 0.089 Uiso 1 1 calc R . . . .
C23 C 0.3625(4) 0.2892(4) 0.3799(3) 0.0694(15) Uani 1 1 d . . . . .
H23 H 0.340941 0.319710 0.422311 0.083 Uiso 1 1 calc R . . . .
C10 C 0.3056(4) 0.6766(4) -0.3806(3) 0.0663(14) Uani 1 1 d . . . . .
H10 H 0.314405 0.681668 -0.439241 0.080 Uiso 1 1 calc R . . . .
C20 C 0.4246(4) 0.2012(5) 0.2558(3) 0.0668(15) Uani 1 1 d . . . . .
H20 H 0.446547 0.170922 0.213314 0.080 Uiso 1 1 calc R . . . .
C43 C 0.9481(5) 0.6274(4) 0.5369(3) 0.0673(15) Uani 1 1 d . . . . .
H43 H 0.964462 0.691392 0.496713 0.081 Uiso 1 1 calc R . . . .
C39 C 0.6589(4) 0.4011(5) 0.7603(4) 0.0720(15) Uani 1 1 d . . . . .
H39 H 0.591532 0.418943 0.729616 0.086 Uiso 1 1 calc R . . . .
C26 C 0.5590(4) 0.1932(5) 0.7444(3) 0.0754(16) Uani 1 1 d . . . . .
H26 H 0.534710 0.229130 0.782741 0.090 Uiso 1 1 calc R . . . .
B1 B 0.1838(5) 0.8619(4) -0.4014(3) 0.0521(14) Uani 1 1 d . . . . .
H1 H 0.184932 0.879677 -0.465644 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3451(5) 0.5907(5) -0.3093(4) 0.0805(17) Uani 1 1 d . . . . .
H11 H 0.385723 0.526038 -0.309066 0.097 Uiso 1 1 calc R . . . .
C30 C 0.6583(5) 0.0879(6) 0.9254(3) 0.100(2) Uani 1 1 d . . . . .
H30 H 0.582978 0.105320 0.936072 0.120 Uiso 1 1 calc R . . . .
B2 B 0.7972(5) 0.4044(4) 0.6321(3) 0.0547(14) Uani 1 1 d . . . . .
H2 H 0.733888 0.421682 0.591533 0.066 Uiso 1 1 calc R . . . .
C40 C 0.6699(5) 0.3787(5) 0.8478(4) 0.0827(18) Uani 1 1 d . . . . .
H40 H 0.613511 0.377680 0.888918 0.099 Uiso 1 1 calc R . . . .
C31 C 0.7415(5) 0.0618(6) 0.9824(3) 0.092(2) Uani 1 1 d . . . . .
H31 H 0.733885 0.058521 1.040663 0.110 Uiso 1 1 calc R . . . .
N10 N 0.1378(15) 0.383(2) 0.0607(10) 0.033(4) Uani 0.41(5) 1 d . . . B 1
C17 C 0.1831(4) 0.3821(3) 0.1376(3) 0.0443(10) Uani 1 1 d . . . . .
H17 H 0.160396 0.429309 0.166998 0.053 Uiso 0.41(5) 1 calc R . . B 1
H17A H 0.130647 0.380932 0.181579 0.053 Uiso 0.59(5) 1 calc R . . B 2
N11 N 0.2686(14) 0.296(2) 0.1610(9) 0.038(4) Uani 0.41(5) 1 d . . . B 1
O4 O 0.4978(8) 0.0739(9) 0.1086(7) 0.108(3) Uani 0.5 1 d . . . . .
H4A H 0.558263 0.032429 0.106808 0.162 Uiso 0.5 1 d G . . . .
H4B H 0.484818 0.123459 0.058294 0.162 Uiso 0.5 1 d G . . . .
C16 C 0.2661(10) 0.2366(9) 0.1077(7) 0.068(3) Uani 0.45 1 d . . . B 1
H16 H 0.310965 0.171854 0.112679 0.081 Uiso 0.45 1 calc R . . B 1
O5A O 0.1639(9) 0.1924(7) 0.0560(5) 0.112(3) Uani 0.5 1 d . . . C 1
C13 C 0.1850(9) 0.2926(10) 0.0476(7) 0.067(3) Uani 0.45 1 d . . . B 1
H13 H 0.164028 0.271867 0.002997 0.080 Uiso 0.45 1 calc R . . B 1
O2A O 0.5696(19) 0.822(2) 0.0078(18) 0.104(9) Uani 0.2 1 d . . . D 2
O1A O 0.6082(6) 0.6501(7) 0.1616(5) 0.126(2) Uani 0.8 1 d . . . E 1
O5C O 0.4485(11) 0.3901(12) -0.0161(9) 0.093(4) Uani 0.3 1 d . U . F 2
O2C O 0.6481(10) 0.8895(10) 0.1514(9) 0.123(4) Uani 0.4 1 d . . . G 1
O5B O 0.437(2) 0.4704(17) 0.0129(15) 0.117(9) Uani 0.2 1 d . . . F 2
N10A N 0.1567(12) 0.4218(18) 0.0583(7) 0.038(3) Uani 0.59(5) 1 d . . . A 2
N11A N 0.2878(11) 0.3420(19) 0.1564(6) 0.046(4) Uani 0.59(5) 1 d . . . A 2
O2B O 0.6484(14) 0.8270(11) 0.0200(10) 0.084(4) Uani 0.3 1 d . . . H 2
O3 O 0.635(5) 0.854(5) 0.077(3) 0.13(2) Uani 0.1 1 d . . . I 2
O1B O 0.625(3) 0.731(3) 0.119(2) 0.141(12) Uani 0.2 1 d . . . J 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 N18 2.136(3) 2_666 ?
Co1 N18 2.136(3) 1_454 ?
Co1 N3 2.097(4) . ?
Co1 N3 2.097(4) 2_565 ?
Co1 N10 2.120(16) 2_565 ?
Co1 N10 2.120(16) . ?
Co1 N10A 2.122(11) 2_565 ?
Co1 N10A 2.122(11) . ?
Co2 N16 2.103(4) . ?
Co2 N16 2.103(4) 2_757 ?
Co2 N2 2.119(4) 2_666 ?
Co2 N2 2.119(4) 1_646 ?
Co2 N15 2.119(4) 2_757 ?
Co2 N15 2.119(4) . ?
Fe2 N23 1.981(3) . ?
Fe2 N21 1.962(4) . ?
Fe2 N19 1.976(3) . ?
Fe2 C35 1.909(4) . ?
Fe2 C33 1.897(4) . ?
Fe2 C34 1.919(5) . ?
Fe1 N4 1.970(3) . ?
Fe1 N6 1.979(4) . ?
Fe1 N9 1.963(4) . ?
Fe1 C2 1.917(5) . ?
Fe1 C3 1.910(5) . ?
Fe1 C1 1.914(5) . ?
N23 N24 1.356(5) . ?
N23 C44 1.328(5) . ?
N21 N22 1.356(5) . ?
N21 C41 1.331(5) . ?
N19 N20 1.353(5) . ?
N19 C36 1.319(5) . ?
N4 N5 1.371(4) . ?
N4 C4 1.329(5) . ?
N6 N7 1.353(4) . ?
N6 C7 1.328(6) . ?
N5 C6 1.342(5) . ?
N5 B1 1.522(6) . ?
N18 C35 1.145(5) . ?
N16 C33 1.147(5) . ?
N2 C2 1.143(5) . ?
N7 C9 1.335(6) . ?
N7 B1 1.544(6) . ?
N9 N8 1.371(5) . ?
N9 C12 1.330(6) . ?
N15 C32 1.306(5) . ?
N15 C31 1.369(6) . ?
N8 C10 1.340(6) . ?
N8 B1 1.536(7) . ?
N24 C42 1.338(5) . ?
N24 B2 1.526(6) . ?
N14 C27 1.430(5) . ?
N14 C32 1.338(6) . ?
N14 C30 1.372(6) . ?
N22 C39 1.328(6) . ?
N22 B2 1.538(6) . ?
N20 C38 1.341(5) . ?
N20 B2 1.532(7) . ?
N13 N12 1.238(5) . ?
N13 C24 1.438(5) . ?
N12 C22 1.423(5) . ?
N3 C3 1.149(5) . ?
C24 C29 1.370(7) . ?
C24 C25 1.367(7) . ?
C22 C21 1.357(6) . ?
C22 C23 1.377(7) . ?
N1 C1 1.142(6) . ?
C36 H36 0.9400 . ?
C36 C37 1.383(6) . ?
C27 C28 1.375(6) . ?
C27 C26 1.368(7) . ?
C7 H7 0.9400 . ?
C7 C8 1.380(6) . ?
N17 C34 1.135(6) . ?
C4 H4 0.9400 . ?
C4 C5 1.386(6) . ?
C6 H6 0.9400 . ?
C6 C5 1.365(6) . ?
C29 H29 0.9400 . ?
C29 C28 1.385(6) . ?
C44 H44 0.9400 . ?
C44 C43 1.378(6) . ?
C9 H9 0.9400 . ?
C9 C8 1.372(6) . ?
C18 C19 1.380(7) . ?
C18 C20 1.361(7) . ?
C18 N11 1.529(18) . ?
C18 N11A 1.420(10) . ?
C41 H41 0.9400 . ?
C41 C40 1.371(7) . ?
C8 H8 0.9400 . ?
C32 H32 0.9400 . ?
C15 H15 0.9400 . ?
C15 C14 1.338(11) . ?
C15 N11A 1.363(12) . ?
C14 H14 0.9400 . ?
C14 N10A 1.368(15) . ?
C42 H42 0.9400 . ?
C42 C43 1.354(7) . ?
C5 H5 0.9400 . ?
C28 H28 0.9400 . ?
C38 H38 0.9400 . ?
C38 C37 1.360(7) . ?
C21 H21 0.9400 . ?
C21 C20 1.386(6) . ?
C37 H37 0.9400 . ?
C19 H19 0.9400 . ?
C19 C23 1.357(6) . ?
C12 H12 0.9400 . ?
C12 C11 1.392(7) . ?
C25 H25 0.9400 . ?
C25 C26 1.365(6) . ?
C23 H23 0.9400 . ?
C10 H10 0.9400 . ?
C10 C11 1.362(7) . ?
C20 H20 0.9400 . ?
C43 H43 0.9400 . ?
C39 H39 0.9400 . ?
C39 C40 1.363(7) . ?
C26 H26 0.9400 . ?
B1 H1 0.9900 . ?
C11 H11 0.9400 . ?
C30 H30 0.9400 . ?
C30 C31 1.333(7) . ?
B2 H2 0.9900 . ?
C40 H40 0.9400 . ?
C31 H31 0.9400 . ?
N10 C17 1.40(2) . ?
N10 C13 1.37(3) . ?
C17 H17 0.9400 . ?
C17 H17A 0.9400 . ?
C17 N11 1.388(19) . ?
C17 N10A 1.248(11) . ?
C17 N11A 1.315(11) . ?
N11 C16 1.41(3) . ?
O4 H4A 0.8599 . ?
O4 H4B 0.8591 . ?
C16 H16 0.9400 . ?
C16 C13 1.357(14) . ?
C13 H13 0.9400 . ?
O5C O5B 1.34(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
N18 Co1 N18 180.00(16) 2_666 1_454 ?
N3 Co1 N18 87.76(13) . 1_454 ?
N3 Co1 N18 87.76(13) 2_565 2_666 ?
N3 Co1 N18 92.24(13) . 2_666 ?
N3 Co1 N18 92.24(13) 2_565 1_454 ?
N3 Co1 N3 180.0 2_565 . ?
N3 Co1 N10 98.5(7) 2_565 2_565 ?
N3 Co1 N10 81.5(7) 2_565 . ?
N3 Co1 N10 98.5(7) . . ?
N3 Co1 N10 81.5(7) . 2_565 ?
N3 Co1 N10A 83.9(7) 2_565 2_565 ?
N3 Co1 N10A 83.9(7) . . ?
N3 Co1 N10A 96.1(7) . 2_565 ?
N3 Co1 N10A 96.1(7) 2_565 . ?
N10 Co1 N18 86.5(5) 2_565 2_666 ?
N10 Co1 N18 93.5(5) 2_565 1_454 ?
N10 Co1 N18 86.5(5) . 1_454 ?
N10 Co1 N18 93.5(5) . 2_666 ?
N10 Co1 N10 180.0 2_565 . ?
N10 Co1 N10A 16.4(3) 2_565 2_565 ?
N10 Co1 N10A 163.6(3) . 2_565 ?
N10A Co1 N10A 180.0 2_565 . ?
N16 Co2 N16 180.0 2_757 . ?
N16 Co2 N2 91.52(14) . 2_666 ?
N16 Co2 N2 91.52(14) 2_757 1_646 ?
N16 Co2 N2 88.48(14) 2_757 2_666 ?
N16 Co2 N2 88.48(14) . 1_646 ?
N16 Co2 N15 90.21(14) 2_757 . ?
N16 Co2 N15 90.21(14) . 2_757 ?
N16 Co2 N15 89.79(14) 2_757 2_757 ?
N16 Co2 N15 89.79(14) . . ?
N2 Co2 N2 180.00(9) 2_666 1_646 ?
N2 Co2 N15 90.46(14) 1_646 . ?
N2 Co2 N15 90.46(14) 2_666 2_757 ?
N2 Co2 N15 89.54(14) 2_666 . ?
N2 Co2 N15 89.54(14) 1_646 2_757 ?
N15 Co2 N15 180.0 . 2_757 ?
N21 Fe2 N23 88.10(14) . . ?
N21 Fe2 N19 88.09(15) . . ?
N19 Fe2 N23 88.88(14) . . ?
C35 Fe2 N23 96.83(16) . . ?
C35 Fe2 N21 90.39(16) . . ?
C35 Fe2 N19 174.04(15) . . ?
C35 Fe2 C34 89.83(18) . . ?
C33 Fe2 N23 177.92(16) . . ?
C33 Fe2 N21 90.61(16) . . ?
C33 Fe2 N19 89.44(16) . . ?
C33 Fe2 C35 84.81(17) . . ?
C33 Fe2 C34 90.12(19) . . ?
C34 Fe2 N23 91.16(17) . . ?
C34 Fe2 N21 179.25(18) . . ?
C34 Fe2 N19 91.76(17) . . ?
N4 Fe1 N6 87.95(14) . . ?
N9 Fe1 N4 89.46(15) . . ?
N9 Fe1 N6 87.91(16) . . ?
C2 Fe1 N4 92.35(16) . . ?
C2 Fe1 N6 92.46(16) . . ?
C2 Fe1 N9 178.16(16) . . ?
C3 Fe1 N4 177.47(17) . . ?
C3 Fe1 N6 91.19(17) . . ?
C3 Fe1 N9 92.89(17) . . ?
C3 Fe1 C2 85.30(18) . . ?
C3 Fe1 C1 89.09(19) . . ?
C1 Fe1 N4 91.79(17) . . ?
C1 Fe1 N6 179.40(17) . . ?
C1 Fe1 N9 91.55(18) . . ?
C1 Fe1 C2 88.08(18) . . ?
N24 N23 Fe2 118.9(3) . . ?
C44 N23 Fe2 133.9(3) . . ?
C44 N23 N24 107.0(3) . . ?
N22 N21 Fe2 119.7(3) . . ?
C41 N21 Fe2 134.1(3) . . ?
C41 N21 N22 106.2(4) . . ?
N20 N19 Fe2 120.0(3) . . ?
C36 N19 Fe2 132.5(3) . . ?
C36 N19 N20 106.8(3) . . ?
N5 N4 Fe1 119.4(3) . . ?
C4 N4 Fe1 133.7(3) . . ?
C4 N4 N5 106.6(3) . . ?
N7 N6 Fe1 119.8(3) . . ?
C7 N6 Fe1 133.7(3) . . ?
C7 N6 N7 106.4(3) . . ?
N4 N5 B1 118.3(3) . . ?
C6 N5 N4 109.0(3) . . ?
C6 N5 B1 132.6(4) . . ?
C35 N18 Co1 163.4(3) . 1_656 ?
C33 N16 Co2 157.5(3) . . ?
C2 N2 Co2 168.9(3) . 1_464 ?
N6 N7 B1 118.1(3) . . ?
C9 N7 N6 109.9(4) . . ?
C9 N7 B1 132.0(4) . . ?
N8 N9 Fe1 119.6(3) . . ?
C12 N9 Fe1 133.1(3) . . ?
C12 N9 N8 107.2(4) . . ?
C32 N15 Co2 127.6(3) . . ?
C32 N15 C31 104.8(4) . . ?
C31 N15 Co2 127.5(3) . . ?
N9 N8 B1 118.1(3) . . ?
C10 N8 N9 108.9(4) . . ?
C10 N8 B1 132.8(4) . . ?
N23 N24 B2 118.5(3) . . ?
C42 N24 N23 108.9(4) . . ?
C42 N24 B2 132.6(4) . . ?
C32 N14 C27 127.4(4) . . ?
C32 N14 C30 105.9(4) . . ?
C30 N14 C27 126.5(4) . . ?
N21 N22 B2 118.0(4) . . ?
C39 N22 N21 109.1(4) . . ?
C39 N22 B2 132.8(4) . . ?
N19 N20 B2 117.5(3) . . ?
C38 N20 N19 108.7(4) . . ?
C38 N20 B2 133.7(4) . . ?
N12 N13 C24 114.8(4) . . ?
N13 N12 C22 112.1(4) . . ?
C3 N3 Co1 167.4(3) . . ?
N2 C2 Fe1 177.2(4) . . ?
C29 C24 N13 125.0(4) . . ?
C25 C24 N13 114.6(4) . . ?
C25 C24 C29 120.3(4) . . ?
N18 C35 Fe2 170.7(3) . . ?
N16 C33 Fe2 174.3(4) . . ?
C21 C22 N12 117.2(4) . . ?
C21 C22 C23 118.5(4) . . ?
C23 C22 N12 124.3(4) . . ?
N3 C3 Fe1 176.1(5) . . ?
N19 C36 H36 124.5 . . ?
N19 C36 C37 110.9(5) . . ?
C37 C36 H36 124.5 . . ?
C28 C27 N14 119.6(4) . . ?
C26 C27 N14 119.6(4) . . ?
C26 C27 C28 120.8(4) . . ?
N6 C7 H7 124.7 . . ?
N6 C7 C8 110.6(4) . . ?
C8 C7 H7 124.7 . . ?
N4 C4 H4 124.9 . . ?
N4 C4 C5 110.2(4) . . ?
C5 C4 H4 124.9 . . ?
N5 C6 H6 125.7 . . ?
N5 C6 C5 108.7(4) . . ?
C5 C6 H6 125.7 . . ?
N1 C1 Fe1 179.0(5) . . ?
C24 C29 H29 120.2 . . ?
C24 C29 C28 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
N23 C44 H44 125.1 . . ?
N23 C44 C43 109.7(5) . . ?
C43 C44 H44 125.1 . . ?
N7 C9 H9 125.8 . . ?
N7 C9 C8 108.3(4) . . ?
C8 C9 H9 125.8 . . ?
N17 C34 Fe2 177.8(4) . . ?
C19 C18 N11 125.4(8) . . ?
C19 C18 N11A 113.8(8) . . ?
C20 C18 C19 120.3(4) . . ?
C20 C18 N11 112.2(9) . . ?
C20 C18 N11A 125.0(7) . . ?
N21 C41 H41 124.7 . . ?
N21 C41 C40 110.7(5) . . ?
C40 C41 H41 124.7 . . ?
C7 C8 H8 127.6 . . ?
C9 C8 C7 104.9(4) . . ?
C9 C8 H8 127.6 . . ?
N15 C32 N14 112.5(4) . . ?
N15 C32 H32 123.7 . . ?
N14 C32 H32 123.7 . . ?
C14 C15 H15 126.8 . . ?
C14 C15 N11A 106.5(8) . . ?
N11A C15 H15 126.8 . . ?
C15 C14 H14 125.2 . . ?
C15 C14 N10A 109.5(7) . . ?
N10A C14 H14 125.2 . . ?
N24 C42 H42 125.6 . . ?
N24 C42 C43 108.8(5) . . ?
C43 C42 H42 125.6 . . ?
C4 C5 H5 127.3 . . ?
C6 C5 C4 105.5(4) . . ?
C6 C5 H5 127.3 . . ?
C27 C28 C29 119.2(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
N20 C38 H38 125.3 . . ?
N20 C38 C37 109.3(4) . . ?
C37 C38 H38 125.3 . . ?
C22 C21 H21 119.3 . . ?
C22 C21 C20 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C36 C37 H37 127.9 . . ?
C38 C37 C36 104.2(4) . . ?
C38 C37 H37 127.9 . . ?
C18 C19 H19 120.2 . . ?
C23 C19 C18 119.6(5) . . ?
C23 C19 H19 120.2 . . ?
N9 C12 H12 125.3 . . ?
N9 C12 C11 109.3(5) . . ?
C11 C12 H12 125.3 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C22 C23 H23 119.4 . . ?
C19 C23 C22 121.2(5) . . ?
C19 C23 H23 119.4 . . ?
N8 C10 H10 125.7 . . ?
N8 C10 C11 108.7(4) . . ?
C11 C10 H10 125.7 . . ?
C18 C20 C21 119.0(5) . . ?
C18 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C44 C43 H43 127.2 . . ?
C42 C43 C44 105.6(4) . . ?
C42 C43 H43 127.2 . . ?
N22 C39 H39 125.3 . . ?
N22 C39 C40 109.3(5) . . ?
C40 C39 H39 125.3 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.5(5) . . ?
C25 C26 H26 120.3 . . ?
N5 B1 N7 106.7(4) . . ?
N5 B1 N8 108.9(4) . . ?
N5 B1 H1 111.5 . . ?
N7 B1 H1 111.5 . . ?
N8 B1 N7 106.6(4) . . ?
N8 B1 H1 111.5 . . ?
C12 C11 H11 127.0 . . ?
C10 C11 C12 105.9(5) . . ?
C10 C11 H11 127.0 . . ?
N14 C30 H30 126.7 . . ?
C31 C30 N14 106.6(5) . . ?
C31 C30 H30 126.7 . . ?
N24 B2 N22 108.2(4) . . ?
N24 B2 N20 107.9(4) . . ?
N24 B2 H2 111.3 . . ?
N22 B2 H2 111.3 . . ?
N20 B2 N22 106.6(4) . . ?
N20 B2 H2 111.3 . . ?
C41 C40 H40 127.7 . . ?
C39 C40 C41 104.6(5) . . ?
C39 C40 H40 127.7 . . ?
N15 C31 H31 124.9 . . ?
C30 C31 N15 110.2(4) . . ?
C30 C31 H31 124.9 . . ?
C17 N10 Co1 119.5(13) . . ?
C13 N10 Co1 131.6(15) . . ?
C13 N10 C17 108.0(12) . . ?
N10 C17 H17 127.4 . . ?
N11 C17 N10 105.1(15) . . ?
N11 C17 H17 127.4 . . ?
N10A C17 H17A 121.6 . . ?
N10A C17 N11A 116.7(9) . . ?
N11A C17 H17A 121.6 . . ?
C17 N11 C18 115.4(17) . . ?
C17 N11 C16 110.1(12) . . ?
C16 N11 C18 134.4(15) . . ?
H4A O4 H4B 109.5 . . ?
N11 C16 H16 127.5 . . ?
C13 C16 N11 105.1(11) . . ?
C13 C16 H16 127.5 . . ?
N10 C13 H13 124.5 . . ?
C16 C13 N10 111.0(12) . . ?
C16 C13 H13 124.5 . . ?
C14 N10A Co1 127.6(7) . . ?
C17 N10A Co1 128.8(8) . . ?
C17 N10A C14 103.5(9) . . ?
C15 N11A C18 127.0(8) . . ?
C17 N11A C18 128.8(10) . . ?
C17 N11A C15 103.8(7) . . ?

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 N11 178.7(8) . . . . ?
Co1 N10 C13 C16 -174.1(14) . . . . ?
Co2 N15 C32 N14 -178.2(3) . . . . ?
Co2 N15 C31 C30 177.8(5) . . . . ?
Fe2 N23 N24 C42 -174.3(3) . . . . ?
Fe2 N23 N24 B2 7.4(5) . . . . ?
Fe2 N23 C44 C43 173.4(3) . . . . ?
Fe2 N21 N22 C39 -179.2(3) . . . . ?
Fe2 N21 N22 B2 3.6(5) . . . . ?
Fe2 N21 C41 C40 179.2(4) . . . . ?
Fe2 N19 N20 C38 -171.7(3) . . . . ?
Fe2 N19 N20 B2 5.3(5) . . . . ?
Fe2 N19 C36 C37 170.4(3) . . . . ?
Fe1 N4 N5 C6 175.4(3) . . . . ?
Fe1 N4 N5 B1 -2.1(5) . . . . ?
Fe1 N4 C4 C5 -173.7(3) . . . . ?
Fe1 N6 N7 C9 175.7(3) . . . . ?
Fe1 N6 N7 B1 -1.6(5) . . . . ?
Fe1 N6 C7 C8 -175.5(3) . . . . ?
Fe1 N9 N8 C10 -177.1(3) . . . . ?
Fe1 N9 N8 B1 -1.7(5) . . . . ?
Fe1 N9 C12 C11 176.5(4) . . . . ?
N23 N24 C42 C43 -0.5(5) . . . . ?
N23 N24 B2 N22 52.6(5) . . . . ?
N23 N24 B2 N20 -62.5(5) . . . . ?
N23 C44 C43 C42 -0.2(5) . . . . ?
N21 N22 C39 C40 -0.2(6) . . . . ?
N21 N22 B2 N24 -59.4(5) . . . . ?
N21 N22 B2 N20 56.5(5) . . . . ?
N21 C41 C40 C39 -0.2(7) . . . . ?
N19 N20 C38 C37 -0.1(5) . . . . ?
N19 N20 B2 N24 54.6(5) . . . . ?
N19 N20 B2 N22 -61.4(5) . . . . ?
N19 C36 C37 C38 -0.4(5) . . . . ?
N4 N5 C6 C5 -0.8(5) . . . . ?
N4 N5 B1 N7 59.4(5) . . . . ?
N4 N5 B1 N8 -55.3(5) . . . . ?
N4 C4 C5 C6 -1.0(6) . . . . ?
N6 N7 C9 C8 1.1(5) . . . . ?
N6 N7 B1 N5 -57.3(5) . . . . ?
N6 N7 B1 N8 59.0(5) . . . . ?
N6 C7 C8 C9 0.3(6) . . . . ?
N5 N4 C4 C5 0.5(5) . . . . ?
N5 C6 C5 C4 1.1(6) . . . . ?
N7 N6 C7 C8 0.3(5) . . . . ?
N7 C9 C8 C7 -0.8(5) . . . . ?
N9 N8 C10 C11 0.0(6) . . . . ?
N9 N8 B1 N5 57.8(5) . . . . ?
N9 N8 B1 N7 -57.1(5) . . . . ?
N9 C12 C11 C10 0.0(7) . . . . ?
N8 N9 C12 C11 0.0(6) . . . . ?
N8 C10 C11 C12 0.0(7) . . . . ?
N24 N23 C44 C43 -0.1(5) . . . . ?
N24 C42 C43 C44 0.5(6) . . . . ?
N14 C27 C28 C29 -177.4(4) . . . . ?
N14 C27 C26 C25 177.9(5) . . . . ?
N14 C30 C31 N15 -0.6(8) . . . . ?
N22 N21 C41 C40 0.1(6) . . . . ?
N22 C39 C40 C41 0.3(7) . . . . ?
N20 N19 C36 C37 0.4(5) . . . . ?
N20 C38 C37 C36 0.3(5) . . . . ?
N13 N12 C22 C21 177.8(4) . . . . ?
N13 N12 C22 C23 -2.1(6) . . . . ?
N13 C24 C29 C28 179.9(4) . . . . ?
N13 C24 C25 C26 -179.0(5) . . . . ?
N12 N13 C24 C29 -1.0(7) . . . . ?
N12 N13 C24 C25 -178.1(4) . . . . ?
N12 C22 C21 C20 -178.6(4) . . . . ?
N12 C22 C23 C19 179.3(5) . . . . ?
C24 N13 N12 C22 -179.0(4) . . . . ?
C24 C29 C28 C27 0.4(7) . . . . ?
C24 C25 C26 C27 -1.5(9) . . . . ?
C22 C21 C20 C18 -1.0(8) . . . . ?
C36 N19 N20 C38 -0.2(4) . . . . ?
C36 N19 N20 B2 176.8(4) . . . . ?
C27 N14 C32 N15 177.3(4) . . . . ?
C27 N14 C30 C31 -176.3(5) . . . . ?
C7 N6 N7 C9 -0.8(5) . . . . ?
C7 N6 N7 B1 -178.1(4) . . . . ?
C4 N4 N5 C6 0.1(5) . . . . ?
C4 N4 N5 B1 -177.3(4) . . . . ?
C6 N5 B1 N7 -117.4(5) . . . . ?
C6 N5 B1 N8 127.9(5) . . . . ?
C29 C24 C25 C26 3.7(8) . . . . ?
C44 N23 N24 C42 0.4(5) . . . . ?
C44 N23 N24 B2 -177.9(4) . . . . ?
C9 N7 B1 N5 126.2(5) . . . . ?
C9 N7 B1 N8 -117.5(5) . . . . ?
C18 C19 C23 C22 -0.5(9) . . . . ?
C18 N11 C16 C13 -179(2) . . . . ?
C41 N21 N22 C39 0.1(5) . . . . ?
C41 N21 N22 B2 -177.1(4) . . . . ?
C32 N15 C31 C30 1.6(7) . . . . ?
C32 N14 C27 C28 39.7(7) . . . . ?
C32 N14 C27 C26 -139.6(5) . . . . ?
C32 N14 C30 C31 -0.6(7) . . . . ?
C15 C14 N10A Co1 177.4(14) . . . . ?
C15 C14 N10A C17 1(2) . . . . ?
C14 C15 N11A C18 174(2) . . . . ?
C14 C15 N11A C17 0(2) . . . . ?
C42 N24 B2 N22 -125.2(5) . . . . ?
C42 N24 B2 N20 119.8(5) . . . . ?
C28 C27 C26 C25 -1.4(8) . . . . ?
C38 N20 B2 N24 -129.3(5) . . . . ?
C38 N20 B2 N22 114.6(5) . . . . ?
C21 C22 C23 C19 -0.6(8) . . . . ?
C19 C18 C20 C21 0.0(8) . . . . ?
C19 C18 N11 C17 20(3) . . . . ?
C19 C18 N11 C16 -155.5(18) . . . . ?
C19 C18 N11A C15 141(2) . . . . ?
C19 C18 N11A C17 -47(3) . . . . ?
C12 N9 N8 C10 0.0(5) . . . . ?
C12 N9 N8 B1 175.3(4) . . . . ?
C25 C24 C29 C28 -3.2(7) . . . . ?
C23 C22 C21 C20 1.3(8) . . . . ?
C10 N8 B1 N5 -128.2(5) . . . . ?
C10 N8 B1 N7 116.9(5) . . . . ?
C20 C18 C19 C23 0.8(8) . . . . ?
C20 C18 N11 C17 -176.6(14) . . . . ?
C20 C18 N11 C16 8(3) . . . . ?
C20 C18 N11A C15 -28(3) . . . . ?
C20 C18 N11A C17 143.3(19) . . . . ?
C39 N22 B2 N24 124.2(6) . . . . ?
C39 N22 B2 N20 -120.0(6) . . . . ?
C26 C27 C28 C29 1.9(7) . . . . ?
B1 N5 C6 C5 176.2(5) . . . . ?
B1 N7 C9 C8 177.8(4) . . . . ?
B1 N8 C10 C11 -174.4(5) . . . . ?
C30 N14 C27 C28 -145.5(6) . . . . ?
C30 N14 C27 C26 35.2(8) . . . . ?
C30 N14 C32 N15 1.7(6) . . . . ?
B2 N24 C42 C43 177.4(5) . . . . ?
B2 N22 C39 C40 176.4(5) . . . . ?
B2 N20 C38 C37 -176.4(4) . . . . ?
C31 N15 C32 N14 -2.0(6) . . . . ?
N10 C17 N11 C18 174.8(9) . . . . ?
N10 C17 N11 C16 -9(3) . . . . ?
C17 N10 C13 C16 -6(2) . . . . ?
C17 N11 C16 C13 5(2) . . . . ?
N11 C18 C19 C23 162.8(15) . . . . ?
N11 C18 C20 C21 -164.3(12) . . . . ?
N11 C16 C13 N10 0.2(15) . . . . ?
C13 N10 C17 N11 8(3) . . . . ?
N10A C17 N11A C18 -173.1(9) . . . . ?
N10A C17 N11A C15 0(4) . . . . ?
N11A C18 C19 C23 -169.2(12) . . . . ?
N11A C18 C20 C21 168.8(14) . . . . ?
N11A C15 C14 N10A -0.6(11) . . . . ?
N11A C17 N10A Co1 -177.0(6) . . . . ?
N11A C17 N10A C14 0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
