# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2099726'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi CHEN'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_date             2021-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ([(Tp*Me)Fe(CN)3CoCl2]2Co(DMF)4).4.5DMF
_chemical_formula_moiety         
'2(C57 H87 B2 Cl4 Co3 Fe2 N23 O5), 5(C3 H7 N O), 4(C1.5 H1.5 N0.5 O0.5)'
_chemical_formula_sum            'C135 H215 B4 Cl8 Co6 Fe4 N53 O17'
_chemical_formula_weight         3756.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.9177(11)
_cell_length_b                   14.1062(7)
_cell_length_c                   33.8098(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.968(2)
_cell_angle_gamma                90
_cell_volume                     10262.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9286
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0839 after correction.
The Ratio of minimum to maximum transmission is 0.8320.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3908
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            54472
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.140
_diffrn_reflns_theta_max         25.140
_diffrn_reflns_theta_min         2.454
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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                7750
_reflns_number_total             9134
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.286
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9134
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.1131
_refine_ls_restrained_S_all      1.212
_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)+(0.0988P)²+166.4974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2952
_refine_ls_wR_factor_ref         0.3025
_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
2. Restrained distances
 O5-C36 = C35-O5B = O4-C33 = O4A-C33
 1.2 with sigma of 0.02
 N14-C35 = N14-C34 = N14-C36
 1.4 with sigma of 0.02
 N13-C32
 1.47 with sigma of 0.02
 N5-C8
 1.47 with sigma of 0.02
 N15-C37 = N15-C38
 1.47 with sigma of 0.02
 N5A-C8A = N5A-C9A
 1.47 with sigma of 0.02
 C21-C18 = C20-C17 = C19-C16
 1.51 with sigma of 0.01
 C27-C24 = C26-C23 = C25-C22
 1.51 with sigma of 0.01
 C17-C16 = C18-C17 = C24-C23 = C23-C22
 1.38 with sigma of 0.01
 C7A-C9A
 2.35 with sigma of 0.04
 C32-C33
 2.35 with sigma of 0.04
 C37-C38
 2.35 with sigma of 0.04
 C33-C31
 2.2 with sigma of 0.04
 C34-C36
 2.35 with sigma of 0.01
 N14-O5B
 2.22 with sigma of 0.01
 N14-O5
 2.22 with sigma of 0.01
 N12-O3A
 2.22 with sigma of 0.01
 O4A-N13
 2.22 with sigma of 0.04
 O4-N13
 2.22 with sigma of 0.04
 O6-N15
 2.3 with sigma of 0.04
 O2-C7 \\sim O2-C7A
 with sigma of 0.02
3. Restrained planarity
 O2, C7A, C9A, C8A, N5A
 with sigma of 0.1
 O2, C7, C8, C9, N5
 with sigma of 0.1
 C38, C38_$1, N15, C37_$1, O6_$1
 with sigma of 0.1
 C38, N15, C37, O6
 with sigma of 0.01
4. Rigid bond restraints
 Cl2, Cl2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1, Cl1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim N13 \\sim O4 \\sim O4A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C28 \\sim C29 \\sim C30 \\sim N12 \\sim O3A \\sim O3: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C4 \\sim C5 \\sim C6 \\sim N4 \\sim O1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C38 \\sim C38 \\sim N15 \\sim C37 \\sim C37 \\sim O6 \\sim O6: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C7) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O3A) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(C7A) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C36) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O5B) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(Cl2) = Uanis(Cl2A)
Uanis(Cl1) = Uanis(Cl1A)
Uanis(C7) = Uanis(C7A)
Uanis(C9A) = Uanis(C9) = Uanis(C8A) = Uanis(C8)
Uanis(N5A) = Uanis(N5)
Uanis(O4A) = Uanis(O4)
6. Others
 Fixed Sof: C7A(0.5) H7A(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C8A(0.5)
 H8AA(0.5) H8AB(0.5) H8AC(0.5) Cl1(0.8) Cl2(0.8) N5A(0.5) C7(0.5) H7(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5)
 Cl1A(0.2) Cl2A(0.2) N5(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C29(0.5)
 C30(0.5) N12(0.5) O3A(0.25) O3(0.25) H33(0.5) H33A(0.5) O4(0.5) O4A(0.5)
 C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C35(0.5) C36(0.5) N14(0.5) O5(0.3)
 O5B(0.2) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) N15(0.25) C37(0.25) H37(0.25)
 O6(0.25)
7.a Ternary CH refined with riding coordinates:
 B1(H1)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7A(H7A), C7(H7), C33(H33), C33(H33A), C37(H37)
7.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C9A(H9AA,
 H9AB,H9AC), C8A(H8AA,H8AB,H8AC), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7044(5) 0.4425(11) 0.3275(3) 0.062(3) Uani 1 1 d . . . . .
H1 H 0.696417 0.444165 0.297361 0.074 Uiso 1 1 calc R . . . .
C1 C 0.7973(3) 0.3756(5) 0.4537(2) 0.0307(15) Uani 1 1 d . . . . .
C2 C 0.7388(3) 0.5484(5) 0.4527(2) 0.0342(17) Uani 1 1 d . . . . .
C3 C 0.6762(3) 0.3819(5) 0.4532(2) 0.0313(16) Uani 1 1 d . . . . .
C4 C 0.8724(6) 0.6648(9) 0.5368(5) 0.085(3) Uani 1 1 d . U . . .
H4 H 0.883087 0.681465 0.511773 0.102 Uiso 1 1 calc R . . . .
C5 C 0.8979(9) 0.5791(15) 0.5977(7) 0.149(6) Uani 1 1 d . U . . .
H5A H 0.920405 0.617249 0.620009 0.224 Uiso 1 1 calc GR . . . .
H5B H 0.911090 0.512769 0.601393 0.224 Uiso 1 1 calc GR . . . .
H5C H 0.853142 0.583522 0.597224 0.224 Uiso 1 1 calc GR . . . .
C6 C 0.9674(7) 0.5847(12) 0.5461(6) 0.122(5) Uani 1 1 d . U . . .
H6A H 0.968592 0.515429 0.544243 0.184 Uiso 1 1 calc GR . . . .
H6B H 1.004151 0.607051 0.564970 0.184 Uiso 1 1 calc GR . . . .
H6C H 0.967119 0.612254 0.519412 0.184 Uiso 1 1 calc GR . . . .
C10 C 0.8416(4) 0.5322(6) 0.3929(3) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.8599(4) 0.5522(9) 0.3564(3) 0.068(3) Uani 1 1 d . . . . .
C12 C 0.8112(4) 0.5234(9) 0.3263(3) 0.067(3) Uani 1 1 d . . . . .
C13 C 0.8776(4) 0.5506(9) 0.4348(3) 0.064(3) Uani 1 1 d . . . . .
H13A H 0.857005 0.600526 0.447502 0.097 Uiso 1 1 calc GR . . . .
H13B H 0.919915 0.570834 0.433262 0.097 Uiso 1 1 calc GR . . . .
H13C H 0.879475 0.492385 0.450786 0.097 Uiso 1 1 calc GR . . . .
C14 C 0.9207(6) 0.5969(12) 0.3517(4) 0.096(5) Uani 1 1 d . . . . .
H14A H 0.943311 0.553451 0.337069 0.144 Uiso 1 1 calc GR . . . .
H14B H 0.945754 0.609921 0.378394 0.144 Uiso 1 1 calc GR . . . .
H14C H 0.912477 0.656370 0.336655 0.144 Uiso 1 1 calc GR . . . .
C15 C 0.8033(6) 0.5209(14) 0.2814(3) 0.107(6) Uani 1 1 d . . . . .
H15A H 0.836939 0.556778 0.272968 0.161 Uiso 1 1 calc GR . . . .
H15B H 0.763224 0.549245 0.269321 0.161 Uiso 1 1 calc GR . . . .
H15C H 0.804507 0.455007 0.272356 0.161 Uiso 1 1 calc GR . . . .
C16 C 0.6061(3) 0.5479(7) 0.3900(2) 0.053(2) Uani 1 1 d D . . . .
C17 C 0.5719(4) 0.5769(9) 0.3532(3) 0.079(4) Uani 1 1 d D . . . .
C18 C 0.6029(4) 0.5417(11) 0.3245(3) 0.087(4) Uani 1 1 d D . . . .
C19 C 0.5941(4) 0.5710(7) 0.4312(3) 0.054(2) Uani 1 1 d D . . . .
H19A H 0.605392 0.516465 0.449082 0.081 Uiso 1 1 calc GR . . . .
H19B H 0.549917 0.585476 0.429396 0.081 Uiso 1 1 calc GR . . . .
H19C H 0.619088 0.625988 0.442031 0.081 Uiso 1 1 calc GR . . . .
C20 C 0.5127(5) 0.6354(13) 0.3454(5) 0.124(7) Uani 1 1 d D . . . .
H20A H 0.479622 0.599418 0.328290 0.186 Uiso 1 1 calc GR . . . .
H20B H 0.520063 0.694573 0.331911 0.186 Uiso 1 1 calc GR . . . .
H20C H 0.500308 0.649917 0.371130 0.186 Uiso 1 1 calc GR . . . .
C21 C 0.5872(6) 0.5521(15) 0.2793(3) 0.125(7) Uani 1 1 d D . . . .
H21A H 0.622410 0.580885 0.269712 0.188 Uiso 1 1 calc GR . . . .
H21B H 0.550492 0.592580 0.271875 0.188 Uiso 1 1 calc GR . . . .
H21C H 0.578556 0.489471 0.266921 0.188 Uiso 1 1 calc GR . . . .
C22 C 0.7139(4) 0.2302(6) 0.3881(3) 0.058(3) Uani 1 1 d D . . . .
C23 C 0.7028(5) 0.1882(8) 0.3502(4) 0.088(5) Uani 1 1 d D . . . .
C24 C 0.6975(6) 0.2602(10) 0.3222(3) 0.092(5) Uani 1 1 d D . . . .
C25 C 0.7222(5) 0.1806(6) 0.4282(3) 0.079(4) Uani 1 1 d D . . . .
H25A H 0.747880 0.219869 0.448818 0.119 Uiso 1 1 calc GR . . . .
H25B H 0.742580 0.119379 0.426457 0.119 Uiso 1 1 calc GR . . . .
H25C H 0.681436 0.170449 0.435414 0.119 Uiso 1 1 calc GR . . . .
C26 C 0.6955(8) 0.0823(9) 0.3430(6) 0.147(8) Uani 1 1 d D . . . .
H26A H 0.672450 0.070842 0.315627 0.220 Uiso 1 1 calc GR . . . .
H26B H 0.672740 0.054746 0.362516 0.220 Uiso 1 1 calc GR . . . .
H26C H 0.736660 0.052797 0.346215 0.220 Uiso 1 1 calc GR . . . .
C27 C 0.6842(10) 0.2519(16) 0.2766(4) 0.156(9) Uani 1 1 d D . . . .
H27A H 0.655677 0.302579 0.265066 0.234 Uiso 1 1 calc GR . . . .
H27B H 0.665061 0.190200 0.268751 0.234 Uiso 1 1 calc GR . . . .
H27C H 0.723089 0.257529 0.266555 0.234 Uiso 1 1 calc GR . . . .
Co1 Co 0.90276(4) 0.25217(8) 0.50397(4) 0.0476(4) Uani 1 1 d . . . . .
Co2 Co 0.750000 0.750000 0.500000 0.0423(4) Uani 1 2 d S T P A .
Fe1 Fe 0.72817(4) 0.43631(7) 0.41924(3) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.8372(3) 0.3355(5) 0.4735(2) 0.0380(15) Uani 1 1 d . . . . .
N2 N 0.7442(3) 0.6181(5) 0.4703(2) 0.0425(16) Uani 1 1 d . . . . .
N3 N 0.6455(3) 0.3445(5) 0.4721(2) 0.0374(15) Uani 1 1 d . . . . .
N4 N 0.9112(5) 0.6138(7) 0.5603(4) 0.091(3) Uani 1 1 d . U . . .
N6 N 0.7852(3) 0.4907(5) 0.38530(19) 0.0376(15) Uani 1 1 d . . . . .
N7 N 0.7670(3) 0.4868(7) 0.3449(2) 0.057(2) Uani 1 1 d . . . . .
N8 N 0.6561(3) 0.4997(5) 0.3839(2) 0.0402(16) Uani 1 1 d . . . . .
N9 N 0.6537(3) 0.4962(7) 0.3436(2) 0.061(2) Uani 1 1 d . . . . .
N10 N 0.7164(3) 0.3227(5) 0.3843(2) 0.0440(17) Uani 1 1 d . . . . .
N11 N 0.7058(4) 0.3402(7) 0.3428(2) 0.064(2) Uani 1 1 d . . . . .
O1 O 0.8229(3) 0.6946(5) 0.5432(2) 0.070(2) Uani 1 1 d . U . . .
O2 O 0.8136(4) 0.7920(5) 0.4658(2) 0.071(2) Uani 1 1 d D . . . .
C7A C 0.8278(19) 0.8601(17) 0.4518(7) 0.129(10) Uani 0.5 1 d D U . A 1
H7A H 0.790501 0.884800 0.436242 0.155 Uiso 0.5 1 calc R . . A 1
C9A C 0.9353(14) 0.908(3) 0.4647(16) 0.155(9) Uani 0.5 1 d D . . A 1
H9AA H 0.940494 0.869281 0.489160 0.232 Uiso 0.5 1 calc GR . . A 1
H9AB H 0.953031 0.971105 0.471419 0.232 Uiso 0.5 1 calc GR . . A 1
H9AC H 0.956669 0.877724 0.445089 0.232 Uiso 0.5 1 calc GR . . A 1
C8A C 0.8461(17) 0.997(3) 0.4209(12) 0.155(9) Uani 0.5 1 d D . . A 1
H8AA H 0.805416 1.017239 0.425889 0.232 Uiso 0.5 1 calc GR . . A 1
H8AB H 0.842132 0.977683 0.392708 0.232 Uiso 0.5 1 calc GR . . A 1
H8AC H 0.875459 1.050101 0.426444 0.232 Uiso 0.5 1 calc GR . . A 1
Cl1 Cl 0.95692(19) 0.3347(3) 0.55786(13) 0.0849(15) Uani 0.8 1 d . U . B 1
Cl2 Cl 0.9641(2) 0.1952(3) 0.4654(2) 0.105(2) Uani 0.8 1 d . U . B 1
N5A N 0.8690(17) 0.917(2) 0.4474(10) 0.110(8) Uani 0.5 1 d D . . A 1
C7 C 0.8426(14) 0.8587(18) 0.4685(7) 0.129(10) Uani 0.5 1 d D U . A 2
H7 H 0.833041 0.904687 0.486915 0.155 Uiso 0.5 1 calc R . . A 2
C8 C 0.9089(18) 0.808(3) 0.4244(13) 0.155(9) Uani 0.5 1 d D . . A 2
H8A H 0.906763 0.745456 0.436730 0.232 Uiso 0.5 1 calc GR . . A 2
H8B H 0.951917 0.821397 0.422033 0.232 Uiso 0.5 1 calc GR . . A 2
H8C H 0.882388 0.808451 0.397543 0.232 Uiso 0.5 1 calc GR . . A 2
C9 C 0.9279(19) 0.966(3) 0.4558(16) 0.155(9) Uani 0.5 1 d . . . A 2
H9A H 0.916390 1.008836 0.432821 0.232 Uiso 0.5 1 calc GR . . A 2
H9B H 0.971270 0.946037 0.457868 0.232 Uiso 0.5 1 calc GR . . A 2
H9C H 0.923119 0.998534 0.480594 0.232 Uiso 0.5 1 calc GR . . A 2
Cl1A Cl 0.9784(8) 0.3041(14) 0.5382(6) 0.0849(15) Uani 0.2 1 d . U . B 2
Cl2A Cl 0.9336(9) 0.1706(12) 0.4470(9) 0.105(2) Uani 0.2 1 d . U . B 2
N5 N 0.8871(18) 0.881(2) 0.4499(10) 0.110(8) Uani 0.5 1 d D . . A 2
C28 C 0.8708(9) 1.2795(16) 0.3581(10) 0.089(8) Uani 0.5 1 d . U . . .
H28A H 0.896752 1.317363 0.343469 0.134 Uiso 0.5 1 calc GR . . . .
H28B H 0.892260 1.271235 0.386064 0.134 Uiso 0.5 1 calc GR . . . .
H28C H 0.831175 1.312133 0.357604 0.134 Uiso 0.5 1 calc GR . . . .
C29 C 0.8601(13) 1.112(3) 0.3687(12) 0.115(8) Uani 0.5 1 d . U . . .
C30 C 0.8406(13) 1.172(3) 0.2981(12) 0.109(8) Uani 0.5 1 d . U . . .
N12 N 0.8599(9) 1.193(2) 0.3402(9) 0.106(6) Uani 0.5 1 d D U . C .
O3A O 0.854(2) 1.237(3) 0.2768(9) 0.132(15) Uani 0.25 1 d D U . C 2
O3 O 0.8464(18) 1.034(3) 0.3565(15) 0.114(12) Uani 0.25 1 d . U . D 1
C31 C 0.7221(11) 0.7283(14) 0.3680(5) 0.149(8) Uani 1 1 d D U . . .
H31A H 0.678550 0.728337 0.371153 0.224 Uiso 1 1 calc GR . . . .
H31B H 0.748561 0.748682 0.393319 0.224 Uiso 1 1 calc GR . . . .
H31C H 0.734025 0.664233 0.361303 0.224 Uiso 1 1 calc GR . . . .
C32 C 0.7961(11) 0.805(3) 0.3346(10) 0.255(14) Uani 1 1 d D U . . .
H32A H 0.822282 0.798784 0.361414 0.383 Uiso 1 1 calc GR . . . .
H32B H 0.801241 0.868692 0.324028 0.383 Uiso 1 1 calc GR . . . .
H32C H 0.808501 0.757610 0.316489 0.383 Uiso 1 1 calc GR . . . .
C33 C 0.6930(13) 0.830(2) 0.3139(7) 0.206(8) Uani 1 1 d D U . . .
H33 H 0.663711 0.856595 0.328016 0.247 Uiso 0.5 1 calc R . . E 1
H33A H 0.710424 0.847749 0.291307 0.247 Uiso 0.5 1 calc R . . F 2
N13 N 0.7294(8) 0.7901(10) 0.3375(4) 0.116(5) Uani 1 1 d D U . . .
O4 O 0.676(2) 0.852(3) 0.2784(8) 0.246(11) Uani 0.5 1 d D U . G 1
O4A O 0.6389(15) 0.855(4) 0.3095(11) 0.246(11) Uani 0.5 1 d D U . G 2
C34 C 1.0515(9) 0.784(3) 0.3469(9) 0.146(17) Uani 0.5 1 d D U . . .
H34A H 1.082774 0.832479 0.357172 0.219 Uiso 0.5 1 calc GR . . . .
H34B H 1.064087 0.750152 0.324549 0.219 Uiso 0.5 1 calc GR . . . .
H34C H 1.047856 0.739614 0.368530 0.219 Uiso 0.5 1 calc GR . . . .
C35 C 0.9791(13) 0.863(2) 0.3686(7) 0.095(9) Uani 0.5 1 d D U . . .
C36 C 0.9659(12) 0.827(2) 0.2962(7) 0.131(14) Uani 0.5 1 d D U . . .
N14 N 0.9975(6) 0.8257(12) 0.3342(4) 0.062(5) Uani 0.5 1 d D U . H .
O5 O 0.9297(18) 0.889(3) 0.2847(11) 0.156(19) Uani 0.3 1 d D U . H 1
O5B O 0.942(2) 0.925(3) 0.3644(13) 0.13(2) Uani 0.2 1 d D U . I 3
C38 C 0.9515(11) 0.517(2) 0.2273(8) 0.101(9) Uani 0.5 1 d D U . J .
H38A H 0.951612 0.579667 0.239593 0.151 Uiso 0.5 1 calc GR . . . .
H38B H 0.911416 0.485931 0.227117 0.151 Uiso 0.5 1 calc GR . . . .
H38C H 0.958295 0.523154 0.199595 0.151 Uiso 0.5 1 calc GR . . . .
N15 N 1.000000 0.461(3) 0.250000 0.107(11) Uani 0.5 2 d DS TU P . .
C37 C 0.984(2) 0.361(3) 0.2410(12) 0.20(2) Uani 0.25 1 d D U . J -1
H37 H 1.011761 0.313546 0.253824 0.236 Uiso 0.25 1 calc R . . J -1
O6 O 0.941(3) 0.338(5) 0.2202(17) 0.35(4) Uani 0.25 1 d D U . J -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1 1.0000 . ?
B1 N7 1.522(13) . ?
B1 N9 1.528(14) . ?
B1 N11 1.532(17) . ?
C1 Fe1 1.928(7) . ?
C1 N1 1.143(9) . ?
C2 Fe1 1.931(8) . ?
C2 N2 1.145(10) . ?
C3 Fe1 1.923(8) . ?
C3 N3 1.144(10) . ?
C4 H4 0.9500 . ?
C4 N4 1.270(15) . ?
C4 O1 1.222(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 N4 1.43(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 N4 1.466(19) . ?
C10 C11 1.399(13) . ?
C10 C13 1.505(13) . ?
C10 N6 1.347(10) . ?
C11 C12 1.388(15) . ?
C11 C14 1.509(14) . ?
C12 C15 1.497(15) . ?
C12 N7 1.354(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.388(8) . ?
C16 C19 1.501(8) . ?
C16 N8 1.338(10) . ?
C17 C18 1.379(9) . ?
C17 C20 1.517(8) . ?
C18 C21 1.508(9) . ?
C18 N9 1.340(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.389(9) . ?
C22 C25 1.505(9) . ?
C22 N10 1.314(11) . ?
C23 C24 1.378(9) . ?
C23 C26 1.518(9) . ?
C24 C27 1.517(9) . ?
C24 N11 1.321(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Co1 N1 1.987(6) . ?
Co1 N3 1.989(7) 7_656 ?
Co1 Cl1 2.294(4) . ?
Co1 Cl2 2.195(4) . ?
Co1 Cl1A 1.973(15) . ?
Co1 Cl2A 2.45(2) . ?
Co2 N2 2.107(6) 7_666 ?
Co2 N2 2.107(6) . ?
Co2 O1 2.100(7) 7_666 ?
Co2 O1 2.100(7) . ?
Co2 O2 2.061(7) 7_666 ?
Co2 O2 2.061(7) . ?
Fe1 N6 2.004(7) . ?
Fe1 N8 2.002(6) . ?
Fe1 N10 1.979(7) . ?
N6 N7 1.348(10) . ?
N8 N9 1.352(10) . ?
N10 N11 1.399(11) . ?
O2 C7A 1.14(2) . ?
O2 C7 1.13(2) . ?
C7A H7A 0.9500 . ?
C7A N5A 1.24(4) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9A N5A 1.47(2) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8A N5A 1.469(19) . ?
C7 H7 0.9500 . ?
C7 N5 1.30(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 N5 1.48(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 N5 1.48(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 N12 1.36(3) . ?
C29 N12 1.50(4) . ?
C29 O3 1.20(5) . ?
C30 N12 1.44(4) . ?
C30 O3A 1.24(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 N13 1.384(19) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 N13 1.499(17) . ?
C33 H33 0.9500 . ?
C33 H33A 0.9500 . ?
C33 N13 1.16(2) . ?
C33 O4 1.224(18) . ?
C33 O4A 1.221(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 N14 1.316(17) . ?
C35 N14 1.404(18) . ?
C35 O5B 1.177(19) . ?
C36 N14 1.339(17) . ?
C36 O5 1.198(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 N15 1.425(17) . ?
N15 C37 1.47(2) . ?
N15 C37 1.47(2) 2_755 ?
C37 H37 0.9500 . ?
C37 O6 1.11(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 B1 H1 110.8 . . ?
N7 B1 N9 108.7(9) . . ?
N7 B1 N11 107.2(9) . . ?
N9 B1 H1 110.8 . . ?
N9 B1 N11 108.4(9) . . ?
N11 B1 H1 110.8 . . ?
N1 C1 Fe1 176.7(7) . . ?
N2 C2 Fe1 175.7(7) . . ?
N3 C3 Fe1 175.8(7) . . ?
N4 C4 H4 116.8 . . ?
O1 C4 H4 116.8 . . ?
O1 C4 N4 126.5(16) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
C11 C10 C13 127.4(8) . . ?
N6 C10 C11 109.0(8) . . ?
N6 C10 C13 123.6(8) . . ?
C10 C11 C14 125.7(11) . . ?
C12 C11 C10 106.2(8) . . ?
C12 C11 C14 128.1(10) . . ?
C11 C12 C15 132.5(10) . . ?
N7 C12 C11 106.8(9) . . ?
N7 C12 C15 120.6(10) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C19 127.4(8) . . ?
N8 C16 C17 109.2(7) . . ?
N8 C16 C19 123.3(7) . . ?
C16 C17 C20 127.9(10) . . ?
C18 C17 C16 105.7(7) . . ?
C18 C17 C20 126.4(10) . . ?
C17 C18 C21 129.1(10) . . ?
N9 C18 C17 107.9(7) . . ?
N9 C18 C21 122.9(10) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C25 127.1(9) . . ?
N10 C22 C23 109.6(9) . . ?
N10 C22 C25 123.4(7) . . ?
C22 C23 C26 124.2(12) . . ?
C24 C23 C22 107.3(9) . . ?
C24 C23 C26 128.4(12) . . ?
C23 C24 C27 128.1(14) . . ?
N11 C24 C23 106.3(9) . . ?
N11 C24 C27 125.6(14) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 Co1 N3 103.2(3) . 7_656 ?
N1 Co1 Cl1 109.0(2) . . ?
N1 Co1 Cl2 111.9(3) . . ?
N1 Co1 Cl2A 98.7(6) . . ?
N3 Co1 Cl1 105.1(2) 7_656 . ?
N3 Co1 Cl2 115.0(2) 7_656 . ?
N3 Co1 Cl2A 104.2(4) 7_656 . ?
Cl2 Co1 Cl1 112.0(2) . . ?
Cl1A Co1 N1 121.9(6) . . ?
Cl1A Co1 Cl2A 108.0(9) . . ?
N2 Co2 N2 180.0 . 7_666 ?
O1 Co2 N2 88.4(3) . . ?
O1 Co2 N2 91.6(3) 7_666 . ?
O1 Co2 N2 91.6(3) . 7_666 ?
O1 Co2 N2 88.4(3) 7_666 7_666 ?
O1 Co2 O1 180.0 . 7_666 ?
O2 Co2 N2 91.6(3) 7_666 . ?
O2 Co2 N2 88.4(3) 7_666 7_666 ?
O2 Co2 N2 88.4(3) . . ?
O2 Co2 N2 91.6(3) . 7_666 ?
O2 Co2 O1 89.5(3) . . ?
O2 Co2 O1 90.5(3) . 7_666 ?
O2 Co2 O1 90.5(3) 7_666 . ?
O2 Co2 O1 89.5(3) 7_666 7_666 ?
O2 Co2 O2 180.0(3) . 7_666 ?
C1 Fe1 C2 90.9(3) . . ?
C1 Fe1 N6 90.7(3) . . ?
C1 Fe1 N8 179.5(3) . . ?
C1 Fe1 N10 90.0(3) . . ?
C2 Fe1 N6 90.2(3) . . ?
C2 Fe1 N8 88.7(3) . . ?
C2 Fe1 N10 179.0(3) . . ?
C3 Fe1 C1 87.1(3) . . ?
C3 Fe1 C2 89.8(3) . . ?
C3 Fe1 N6 177.8(3) . . ?
C3 Fe1 N8 92.5(3) . . ?
C3 Fe1 N10 90.5(3) . . ?
N8 Fe1 N6 89.7(3) . . ?
N10 Fe1 N6 89.6(3) . . ?
N10 Fe1 N8 90.3(3) . . ?
C1 N1 Co1 173.1(7) . . ?
C2 N2 Co2 176.5(7) . . ?
C3 N3 Co1 163.7(6) . 7_656 ?
C4 N4 C5 121.4(14) . . ?
C4 N4 C6 117.1(14) . . ?
C5 N4 C6 121.2(12) . . ?
C10 N6 Fe1 134.9(6) . . ?
C10 N6 N7 107.2(7) . . ?
N7 N6 Fe1 117.8(5) . . ?
C12 N7 B1 130.4(9) . . ?
N6 N7 B1 118.8(7) . . ?
N6 N7 C12 110.8(8) . . ?
C16 N8 Fe1 135.2(6) . . ?
C16 N8 N9 107.4(6) . . ?
N9 N8 Fe1 117.4(5) . . ?
C18 N9 B1 131.2(8) . . ?
C18 N9 N8 109.8(7) . . ?
N8 N9 B1 119.1(7) . . ?
C22 N10 Fe1 138.4(7) . . ?
C22 N10 N11 105.8(7) . . ?
N11 N10 Fe1 115.7(6) . . ?
C24 N11 B1 129.4(10) . . ?
C24 N11 N10 111.0(10) . . ?
N10 N11 B1 119.6(8) . . ?
C4 O1 Co2 126.1(10) . . ?
C7A O2 Co2 137.9(17) . . ?
C7 O2 Co2 128.6(19) . . ?
O2 C7A H7A 105.4 . . ?
O2 C7A N5A 149(4) . . ?
N5A C7A H7A 105.4 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N5A C9A H9AA 109.5 . . ?
N5A C9A H9AB 109.5 . . ?
N5A C9A H9AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N5A C8A H8AA 109.5 . . ?
N5A C8A H8AB 109.5 . . ?
N5A C8A H8AC 109.5 . . ?
C7A N5A C9A 126(3) . . ?
C7A N5A C8A 114(3) . . ?
C9A N5A C8A 121(4) . . ?
O2 C7 H7 115.5 . . ?
O2 C7 N5 129(3) . . ?
N5 C7 H7 115.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
C7 N5 C8 118(3) . . ?
C7 N5 C9 129(3) . . ?
C9 N5 C8 113(4) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N12 C28 H28A 109.5 . . ?
N12 C28 H28B 109.5 . . ?
N12 C28 H28C 109.5 . . ?
O3 C29 N12 121(4) . . ?
O3A C30 N12 111(3) . . ?
C28 N12 C29 115(3) . . ?
C28 N12 C30 129(3) . . ?
C30 N12 C29 116(3) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N13 C31 H31A 109.5 . . ?
N13 C31 H31B 109.5 . . ?
N13 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N13 C32 H32A 109.5 . . ?
N13 C32 H32B 109.5 . . ?
N13 C32 H32C 109.5 . . ?
N13 C33 H33 106.8 . . ?
N13 C33 H33A 110.7 . . ?
N13 C33 O4 146(3) . . ?
N13 C33 O4A 139(3) . . ?
O4 C33 H33 106.8 . . ?
O4A C33 H33A 110.7 . . ?
C31 N13 C32 113(2) . . ?
C33 N13 C31 131(2) . . ?
C33 N13 C32 116(2) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N14 C34 H34A 109.5 . . ?
N14 C34 H34B 109.5 . . ?
N14 C34 H34C 109.5 . . ?
O5B C35 N14 119(2) . . ?
O5 C36 N14 121(2) . . ?
C34 N14 C35 106(2) . . ?
C34 N14 C36 126.0(19) . . ?
C36 N14 C35 127.8(18) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N15 C38 H38A 109.5 . . ?
N15 C38 H38B 109.5 . . ?
N15 C38 H38C 109.5 . . ?
C38 N15 C38 113(3) 2_755 . ?
C38 N15 C37 107(2) 2_755 2_755 ?
C38 N15 C37 140(3) . 2_755 ?
C38 N15 C37 140(3) 2_755 . ?
C38 N15 C37 107(2) . . ?
C37 N15 C37 33(4) . 2_755 ?
N15 C37 H37 118.3 . . ?
O6 C37 N15 123(5) . . ?
O6 C37 H37 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C11 C12 C15 -176.2(15) . . . . ?
C10 C11 C12 N7 -1.0(13) . . . . ?
C10 N6 N7 B1 179.8(9) . . . . ?
C10 N6 N7 C12 1.0(11) . . . . ?
C11 C10 N6 Fe1 177.2(7) . . . . ?
C11 C10 N6 N7 -1.6(11) . . . . ?
C11 C12 N7 B1 -178.6(11) . . . . ?
C11 C12 N7 N6 0.0(13) . . . . ?
C13 C10 C11 C12 -179.4(11) . . . . ?
C13 C10 C11 C14 0.2(19) . . . . ?
C13 C10 N6 Fe1 -1.8(14) . . . . ?
C13 C10 N6 N7 179.4(9) . . . . ?
C14 C11 C12 C15 4(2) . . . . ?
C14 C11 C12 N7 179.4(13) . . . . ?
C15 C12 N7 B1 -3(2) . . . . ?
C15 C12 N7 N6 175.9(12) . . . . ?
C16 C17 C18 C21 -179.3(15) . . . . ?
C16 C17 C18 N9 -1.5(15) . . . . ?
C16 N8 N9 B1 -178.2(9) . . . . ?
C16 N8 N9 C18 0.0(12) . . . . ?
C17 C16 N8 Fe1 179.1(8) . . . . ?
C17 C16 N8 N9 -0.9(12) . . . . ?
C17 C18 N9 B1 178.9(12) . . . . ?
C17 C18 N9 N8 1.0(15) . . . . ?
C19 C16 C17 C18 177.1(11) . . . . ?
C19 C16 C17 C20 -3(2) . . . . ?
C19 C16 N8 Fe1 3.2(15) . . . . ?
C19 C16 N8 N9 -176.8(9) . . . . ?
C20 C17 C18 C21 1(3) . . . . ?
C20 C17 C18 N9 178.4(14) . . . . ?
C21 C18 N9 B1 -3(2) . . . . ?
C21 C18 N9 N8 179.0(13) . . . . ?
C22 C23 C24 C27 -178.7(14) . . . . ?
C22 C23 C24 N11 0.6(14) . . . . ?
C22 N10 N11 B1 178.9(8) . . . . ?
C22 N10 N11 C24 -0.4(11) . . . . ?
C23 C22 N10 Fe1 178.8(7) . . . . ?
C23 C22 N10 N11 0.7(10) . . . . ?
C23 C24 N11 B1 -179.3(10) . . . . ?
C23 C24 N11 N10 -0.2(13) . . . . ?
C25 C22 C23 C24 179.1(11) . . . . ?
C25 C22 C23 C26 1.5(19) . . . . ?
C25 C22 N10 Fe1 -1.2(15) . . . . ?
C25 C22 N10 N11 -179.3(8) . . . . ?
C26 C23 C24 C27 -1(3) . . . . ?
C26 C23 C24 N11 178.1(13) . . . . ?
C27 C24 N11 B1 0(2) . . . . ?
C27 C24 N11 N10 179.2(13) . . . . ?
Co2 O2 C7A N5A 126(4) . . . . ?
Co2 O2 C7 N5 172.3(19) . . . . ?
Fe1 N6 N7 B1 0.7(12) . . . . ?
Fe1 N6 N7 C12 -178.1(7) . . . . ?
Fe1 N8 N9 B1 1.8(12) . . . . ?
Fe1 N8 N9 C18 180.0(8) . . . . ?
Fe1 N10 N11 B1 0.3(9) . . . . ?
Fe1 N10 N11 C24 -178.9(7) . . . . ?
N4 C4 O1 Co2 -164.2(10) . . . . ?
N6 C10 C11 C12 1.6(12) . . . . ?
N6 C10 C11 C14 -178.7(12) . . . . ?
N7 B1 N9 C18 122.7(13) . . . . ?
N7 B1 N9 N8 -59.5(13) . . . . ?
N7 B1 N11 C24 -121.9(11) . . . . ?
N7 B1 N11 N10 59.0(11) . . . . ?
N8 C16 C17 C18 1.5(14) . . . . ?
N8 C16 C17 C20 -178.4(13) . . . . ?
N9 B1 N7 C12 -123.7(12) . . . . ?
N9 B1 N7 N6 57.8(13) . . . . ?
N9 B1 N11 C24 120.8(12) . . . . ?
N9 B1 N11 N10 -58.3(10) . . . . ?
N10 C22 C23 C24 -0.9(13) . . . . ?
N10 C22 C23 C26 -178.5(12) . . . . ?
N11 B1 N7 C12 119.2(12) . . . . ?
N11 B1 N7 N6 -59.2(12) . . . . ?
N11 B1 N9 C18 -121.0(13) . . . . ?
N11 B1 N9 N8 56.8(11) . . . . ?
O1 C4 N4 C5 4(2) . . . . ?
O1 C4 N4 C6 178.9(13) . . . . ?
O2 C7A N5A C9A 2(5) . . . . ?
O2 C7A N5A C8A 180(100) . . . . ?
O2 C7 N5 C8 -7(3) . . . . ?
O2 C7 N5 C9 -175(2) . . . . ?
O3A C30 N12 C28 23(4) . . . . ?
O3A C30 N12 C29 -166(3) . . . . ?
O3 C29 N12 C28 174(3) . . . . ?
O3 C29 N12 C30 2(4) . . . . ?
O4 C33 N13 C31 -134(7) . . . . ?
O4 C33 N13 C32 45(8) . . . . ?
O4A C33 N13 C31 21(7) . . . . ?
O4A C33 N13 C32 -160(5) . . . . ?
O5 C36 N14 C34 -155(4) . . . . ?
O5 C36 N14 C35 29(5) . . . . ?
O5B C35 N14 C34 159(4) . . . . ?
O5B C35 N14 C36 -25(5) . . . . ?
C38 N15 C37 O6 0.0(3) . . . . ?
C38 N15 C37 O6 -177.4(16) 2_755 . . . ?
C37 N15 C37 O6 175(3) 2_755 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2099724'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi CHEN'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-11-01 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_date             2021-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ([(Tp4-Me)Fe(CN)3CoCl2]2Co(DMF)4).1DMF
_chemical_formula_moiety         'C42 H60 B2 Cl4 Co3 Fe2 N22 O4, C3 H7 N O'
_chemical_formula_sum            'C45 H67 B2 Cl4 Co3 Fe2 N23 O5'
_chemical_formula_weight         1462.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.5345(6)
_cell_length_b                   13.2546(7)
_cell_length_c                   13.4018(7)
_cell_angle_alpha                115.446(2)
_cell_angle_beta                 108.234(2)
_cell_angle_gamma                98.006(2)
_cell_volume                     1665.37(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.8912.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             749
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Venture'
_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                6331
_reflns_number_total             6533
_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 V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6533
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2051
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim N12 \\sim C22 \\sim O3: within 2A with sigma of 0.0051 and
sigma for terminal atoms of 0.0102
C12 \\sim C5 \\sim C4 \\sim C2 \\sim C3 \\sim C8 \\sim C13 \\sim C1 \\sim C14
\\sim C19 \\sim C6 \\sim C7 \\sim C16 \\sim C15 \\sim C10 \\sim C9 \\sim C11
\\sim C20 \\sim C17 \\sim C21 \\sim C18 \\sim C22 \\sim C24 \\sim C23: within
2A with sigma of 0.05 and sigma for terminal atoms of 0.1
3. Others
 Fixed Sof: Co1(0.65) Cl1(0.65) Cl2(0.65) Cl2A(0.35) Co1A(0.35) Cl1A(0.35)
 N12(0.5) O3(0.5) C22(0.5) H22(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
 C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
4.a Ternary CH refined with riding coordinates:
 B1(H1)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C4(H4), C8(H8), C14(H14), C19(H19), C6(H6), C16(H16), C10(H10),
 C22(H22)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C20(H20A,H20B,
 H20C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C24(H24A,
 H24B,H24C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.70778(8) 0.66959(7) 0.40324(8) 0.0166(2) Uani 1 1 d . . . . .
Co2 Co 0.500000 1.000000 0.500000 0.0370(4) Uani 1 2 d S T P . .
Co1 Co 0.73867(12) 0.54965(12) 0.70325(12) 0.0217(3) Uani 0.65 1 d . . . A 1
Cl1 Cl 0.8793(3) 0.6572(4) 0.8980(3) 0.0351(7) Uani 0.65 1 d . . . A 1
Cl2 Cl 0.7717(3) 0.3812(2) 0.5933(3) 0.0315(6) Uani 0.65 1 d . . . A 1
N8 N 0.8768(5) 0.7838(4) 0.4668(5) 0.0211(11) Uani 1 1 d . . . . .
N4 N 0.6686(5) 0.6621(4) 0.2462(5) 0.0195(10) Uani 1 1 d . . . . .
N9 N 0.9456(5) 0.7619(5) 0.3988(5) 0.0252(12) Uani 1 1 d . . . . .
N6 N 0.7853(5) 0.5452(5) 0.3544(5) 0.0256(12) Uani 1 1 d . . . . .
N5 N 0.7581(5) 0.6527(5) 0.1987(5) 0.0237(11) Uani 1 1 d . . . . .
N7 N 0.8604(5) 0.5459(5) 0.2939(6) 0.0311(13) Uani 1 1 d . . . . .
O1 O 0.5153(7) 0.9969(6) 0.3483(5) 0.0567(19) Uani 1 1 d . . . . .
Cl2A Cl 0.7243(6) 0.8318(5) 0.9349(5) 0.0446(14) Uani 0.35 1 d . . . A 2
O2 O 0.3184(6) 0.8766(7) 0.3835(6) 0.070(2) Uani 1 1 d . . . . .
N2 N 0.5871(6) 0.8670(6) 0.4736(5) 0.0377(15) Uani 1 1 d . . . . .
C12 C 0.9488(6) 0.8831(5) 0.5730(6) 0.0240(13) Uani 1 1 d . U . . .
H12 H 0.922670 0.918973 0.636967 0.029 Uiso 1 1 calc R . . . .
N1 N 0.7383(6) 0.6567(7) 0.6317(6) 0.0471(19) Uani 1 1 d . . . . .
C5 C 0.5855(7) 0.6571(5) 0.0681(6) 0.0251(13) Uani 1 1 d . U . . .
C4 C 0.5654(6) 0.6648(5) 0.1679(6) 0.0222(13) Uani 1 1 d . U . . .
H4 H 0.488678 0.671022 0.178833 0.027 Uiso 1 1 calc R . . . .
N3 N 0.4436(6) 0.4940(7) 0.3077(6) 0.051(2) Uani 1 1 d . . . . .
N11 N 0.2126(7) 0.7492(6) 0.1841(6) 0.0456(17) Uani 1 1 d . . . . .
C2 C 0.6333(6) 0.7942(6) 0.4498(6) 0.0241(13) Uani 1 1 d . U . . .
C3 C 0.5417(6) 0.5578(7) 0.3410(6) 0.0304(15) Uani 1 1 d . U . . .
N10 N 0.5294(7) 1.0758(7) 0.2337(6) 0.0476(17) Uani 1 1 d . . . . .
C8 C 0.7914(7) 0.4561(6) 0.3768(7) 0.0353(17) Uani 1 1 d . U . . .
H8 H 0.747892 0.434804 0.417888 0.042 Uiso 1 1 calc R . . . .
C13 C 1.0680(6) 0.9262(6) 0.5757(6) 0.0290(15) Uani 1 1 d . U . . .
C1 C 0.7326(6) 0.6696(6) 0.5509(7) 0.0290(15) Uani 1 1 d . U . . .
C14 C 1.0622(6) 0.8484(6) 0.4649(7) 0.0310(15) Uani 1 1 d . U . . .
H14 H 1.128883 0.853774 0.438249 0.037 Uiso 1 1 calc R . . . .
C19 C 0.2923(8) 0.7816(8) 0.2900(8) 0.0406(18) Uani 1 1 d . U . . .
H19 H 0.336373 0.728537 0.299095 0.049 Uiso 1 1 calc R . . . .
C6 C 0.7094(7) 0.6496(6) 0.0924(6) 0.0309(15) Uani 1 1 d . U . . .
H6 H 0.752785 0.643214 0.041302 0.037 Uiso 1 1 calc R . . . .
C7 C 0.4934(9) 0.6551(7) -0.0406(6) 0.042(2) Uani 1 1 d . U . . .
H7A H 0.432284 0.575336 -0.097880 0.063 Uiso 1 1 calc GR . . . .
H7B H 0.541276 0.678369 -0.080308 0.063 Uiso 1 1 calc GR . . . .
H7C H 0.446331 0.710302 -0.014787 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.5352(8) 1.0807(9) 0.3360(7) 0.046(2) Uani 1 1 d . U . . .
H16 H 0.556731 1.156149 0.404372 0.055 Uiso 1 1 calc R . . . .
C15 C 1.1771(7) 1.0356(7) 0.6777(8) 0.0414(19) Uani 1 1 d . U . . .
H15A H 1.147187 1.104411 0.695147 0.062 Uiso 1 1 calc GR . . . .
H15B H 1.248120 1.045338 0.653751 0.062 Uiso 1 1 calc GR . . . .
H15C H 1.207072 1.028292 0.750464 0.062 Uiso 1 1 calc GR . . . .
B1 B 0.8883(7) 0.6491(7) 0.2727(7) 0.0295(17) Uani 1 1 d . . . . .
H1 H 0.947641 0.642704 0.231140 0.035 Uiso 1 1 calc R . . . .
C10 C 0.9124(8) 0.4588(7) 0.2799(8) 0.044(2) Uani 1 1 d . U . . .
H10 H 0.968864 0.441170 0.240915 0.053 Uiso 1 1 calc R . . . .
C9 C 0.8712(8) 0.3998(7) 0.3308(8) 0.047(2) Uani 1 1 d . U . . .
C11 C 0.9076(11) 0.2980(9) 0.3409(10) 0.070(3) Uani 1 1 d . U . . .
H11A H 0.878217 0.285174 0.396912 0.106 Uiso 1 1 calc GR . . . .
H11B H 1.001381 0.316410 0.371680 0.106 Uiso 1 1 calc GR . . . .
H11C H 0.866783 0.226496 0.260555 0.106 Uiso 1 1 calc GR . . . .
C20 C 0.1823(10) 0.6349(10) 0.0789(10) 0.085(4) Uani 1 1 d . U . . .
H20A H 0.229370 0.588047 0.104582 0.127 Uiso 1 1 calc GR . . . .
H20B H 0.207452 0.645960 0.019985 0.127 Uiso 1 1 calc GR . . . .
H20C H 0.089492 0.593717 0.041224 0.127 Uiso 1 1 calc GR . . . .
C17 C 0.4993(12) 0.9656(9) 0.1278(8) 0.067(3) Uani 1 1 d . U . . .
H17A H 0.496441 0.903076 0.148445 0.101 Uiso 1 1 calc GR . . . .
H17B H 0.565534 0.969786 0.097075 0.101 Uiso 1 1 calc GR . . . .
H17C H 0.415293 0.948337 0.065118 0.101 Uiso 1 1 calc GR . . . .
C21 C 0.1459(17) 0.8314(13) 0.1672(13) 0.122(7) Uani 1 1 d . U . . .
H21A H 0.171844 0.902278 0.246118 0.183 Uiso 1 1 calc GR . . . .
H21B H 0.052573 0.793254 0.131166 0.183 Uiso 1 1 calc GR . . . .
H21C H 0.168770 0.853334 0.113081 0.183 Uiso 1 1 calc GR . . . .
C18 C 0.5512(19) 1.1813(11) 0.2227(15) 0.135(8) Uani 1 1 d . U . . .
H18A H 0.469294 1.182068 0.172074 0.203 Uiso 1 1 calc GR . . . .
H18B H 0.611731 1.180769 0.185089 0.203 Uiso 1 1 calc GR . . . .
H18C H 0.587167 1.251743 0.303639 0.203 Uiso 1 1 calc GR . . . .
Co1A Co 0.7159(2) 0.6607(2) 0.7852(2) 0.0214(5) Uani 0.35 1 d . . . A 2
Cl1A Cl 0.8586(6) 0.5833(8) 0.8569(6) 0.0416(14) Uani 0.35 1 d . . . A 2
N12 N 0.9155(17) 0.9793(17) 0.9842(16) 0.064(3) Uani 0.5 1 d . U . B -1
O3 O 0.7386(15) 0.9688(18) 1.0231(15) 0.088(4) Uani 0.5 1 d . U . B -1
C22 C 0.795(2) 0.934(2) 0.958(2) 0.072(4) Uani 0.5 1 d . U . B -1
H22 H 0.744951 0.867224 0.879219 0.087 Uiso 0.5 1 calc R . . B -1
C24 C 0.987(3) 1.066(4) 1.102(3) 0.080(7) Uani 0.5 1 d . U . B -1
H24A H 0.936187 1.115917 1.129716 0.120 Uiso 0.5 1 calc GR . . B -1
H24B H 1.064419 1.113683 1.107318 0.120 Uiso 0.5 1 calc GR . . B -1
H24C H 1.012512 1.030369 1.152476 0.120 Uiso 0.5 1 calc GR . . B -1
C23 C 0.965(3) 0.936(3) 0.894(3) 0.076(6) Uani 0.5 1 d . U . B -1
H23A H 0.894160 0.875776 0.815712 0.113 Uiso 0.5 1 calc GR . . B -1
H23B H 1.029898 0.900669 0.917868 0.113 Uiso 0.5 1 calc GR . . B -1
H23C H 1.003627 1.000827 0.885747 0.113 Uiso 0.5 1 calc GR . . B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 1.962(5) . ?
Fe1 N4 1.963(5) . ?
Fe1 N6 1.949(5) . ?
Fe1 C2 1.923(6) . ?
Fe1 C3 1.926(7) . ?
Fe1 C1 1.908(7) . ?
Co2 O1 2.079(6) 2_676 ?
Co2 O1 2.079(6) . ?
Co2 O2 2.075(7) 2_676 ?
Co2 O2 2.075(7) . ?
Co2 N2 2.103(6) . ?
Co2 N2 2.103(6) 2_676 ?
Co1 Cl1 2.233(3) . ?
Co1 Cl2 2.250(3) . ?
Co1 N1 2.026(6) . ?
Co1 N3 2.042(6) 2_666 ?
N8 N9 1.355(7) . ?
N8 C12 1.339(8) . ?
N4 N5 1.366(7) . ?
N4 C4 1.335(8) . ?
N9 C14 1.364(8) . ?
N9 B1 1.544(10) . ?
N6 N7 1.361(8) . ?
N6 C8 1.343(8) . ?
N5 C6 1.338(9) . ?
N5 B1 1.540(9) . ?
N7 B1 1.523(10) . ?
N7 C10 1.344(9) . ?
O1 C16 1.192(11) . ?
Cl2A Co1A 2.256(6) . ?
O2 C19 1.244(10) . ?
N2 C2 1.141(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(9) . ?
N1 C1 1.150(9) . ?
N1 Co1A 2.133(7) . ?
C5 C4 1.393(9) . ?
C5 C6 1.390(10) . ?
C5 C7 1.497(10) . ?
C4 H4 0.9500 . ?
N3 C3 1.135(9) . ?
N3 Co1A 2.112(7) 2_666 ?
N11 C19 1.261(10) . ?
N11 C20 1.454(12) . ?
N11 C21 1.472(12) . ?
N10 C16 1.325(11) . ?
N10 C17 1.427(12) . ?
N10 C18 1.463(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(12) . ?
C13 C14 1.370(11) . ?
C13 C15 1.506(10) . ?
C14 H14 0.9500 . ?
C19 H19 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C16 H16 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
B1 H1 1.0000 . ?
C10 H10 0.9500 . ?
C10 C9 1.364(13) . ?
C9 C11 1.516(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Co1A Cl1A 2.238(7) . ?
N12 C22 1.31(3) . ?
N12 C24 1.36(4) . ?
N12 C23 1.43(4) . ?
O3 C22 1.22(3) . ?
C22 H22 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe1 N4 88.4(2) . . ?
N6 Fe1 N8 87.9(2) . . ?
N6 Fe1 N4 89.6(2) . . ?
C2 Fe1 N8 91.1(3) . . ?
C2 Fe1 N4 89.3(2) . . ?
C2 Fe1 N6 178.6(3) . . ?
C2 Fe1 C3 88.8(3) . . ?
C3 Fe1 N8 179.8(3) . . ?
C3 Fe1 N4 91.6(2) . . ?
C3 Fe1 N6 92.2(3) . . ?
C1 Fe1 N8 95.9(2) . . ?
C1 Fe1 N4 175.6(2) . . ?
C1 Fe1 N6 91.0(3) . . ?
C1 Fe1 C2 90.1(3) . . ?
C1 Fe1 C3 84.1(3) . . ?
O1 Co2 O1 180.0 2_676 . ?
O1 Co2 N2 88.3(2) 2_676 2_676 ?
O1 Co2 N2 88.3(2) . . ?
O1 Co2 N2 91.7(2) . 2_676 ?
O1 Co2 N2 91.7(2) 2_676 . ?
O2 Co2 O1 87.4(3) 2_676 2_676 ?
O2 Co2 O1 92.6(3) . 2_676 ?
O2 Co2 O1 87.4(3) . . ?
O2 Co2 O1 92.6(3) 2_676 . ?
O2 Co2 O2 180.0 2_676 . ?
O2 Co2 N2 88.4(3) 2_676 . ?
O2 Co2 N2 88.4(3) . 2_676 ?
O2 Co2 N2 91.6(3) . . ?
O2 Co2 N2 91.6(3) 2_676 2_676 ?
N2 Co2 N2 180.0(3) 2_676 . ?
Cl1 Co1 Cl2 115.18(14) . . ?
N1 Co1 Cl1 107.0(2) . . ?
N1 Co1 Cl2 112.5(3) . . ?
N1 Co1 N3 104.5(3) . 2_666 ?
N3 Co1 Cl1 109.7(2) 2_666 . ?
N3 Co1 Cl2 107.4(3) 2_666 . ?
N9 N8 Fe1 118.9(4) . . ?
C12 N8 Fe1 133.1(5) . . ?
C12 N8 N9 107.8(5) . . ?
N5 N4 Fe1 120.0(4) . . ?
C4 N4 Fe1 132.9(4) . . ?
C4 N4 N5 107.1(5) . . ?
N8 N9 C14 108.2(6) . . ?
N8 N9 B1 119.3(5) . . ?
C14 N9 B1 132.4(6) . . ?
N7 N6 Fe1 119.8(4) . . ?
C8 N6 Fe1 133.1(5) . . ?
C8 N6 N7 106.8(6) . . ?
N4 N5 B1 117.7(5) . . ?
C6 N5 N4 108.8(5) . . ?
C6 N5 B1 133.5(6) . . ?
N6 N7 B1 118.6(5) . . ?
C10 N7 N6 109.1(6) . . ?
C10 N7 B1 131.4(7) . . ?
C16 O1 Co2 125.1(6) . . ?
C19 O2 Co2 126.0(5) . . ?
C2 N2 Co2 174.0(6) . . ?
N8 C12 H12 125.1 . . ?
N8 C12 C13 109.9(6) . . ?
C13 C12 H12 125.1 . . ?
C1 N1 Co1 149.3(8) . . ?
C1 N1 Co1A 164.8(7) . . ?
C4 C5 C7 127.6(7) . . ?
C6 C5 C4 103.8(6) . . ?
C6 C5 C7 128.6(6) . . ?
N4 C4 C5 110.8(6) . . ?
N4 C4 H4 124.6 . . ?
C5 C4 H4 124.6 . . ?
Co1 N3 Co1A 43.16(15) 2_666 2_666 ?
C3 N3 Co1 154.1(8) . 2_666 ?
C3 N3 Co1A 162.7(8) . 2_666 ?
C19 N11 C20 123.5(8) . . ?
C19 N11 C21 117.9(8) . . ?
C20 N11 C21 118.5(9) . . ?
N2 C2 Fe1 177.8(6) . . ?
N3 C3 Fe1 177.9(8) . . ?
C16 N10 C17 120.8(8) . . ?
C16 N10 C18 122.2(9) . . ?
C17 N10 C18 116.9(9) . . ?
N6 C8 H8 125.1 . . ?
N6 C8 C9 109.7(8) . . ?
C9 C8 H8 125.1 . . ?
C12 C13 C15 127.2(7) . . ?
C14 C13 C12 104.8(6) . . ?
C14 C13 C15 128.0(7) . . ?
N1 C1 Fe1 172.3(7) . . ?
N9 C14 C13 109.3(6) . . ?
N9 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
O2 C19 N11 126.0(8) . . ?
O2 C19 H19 117.0 . . ?
N11 C19 H19 117.0 . . ?
N5 C6 C5 109.6(6) . . ?
N5 C6 H6 125.2 . . ?
C5 C6 H6 125.2 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C16 N10 124.5(9) . . ?
O1 C16 H16 117.7 . . ?
N10 C16 H16 117.7 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N9 B1 H1 112.0 . . ?
N5 B1 N9 106.8(5) . . ?
N5 B1 H1 112.0 . . ?
N7 B1 N9 106.3(6) . . ?
N7 B1 N5 107.4(6) . . ?
N7 B1 H1 112.0 . . ?
N7 C10 H10 125.5 . . ?
N7 C10 C9 109.1(7) . . ?
C9 C10 H10 125.5 . . ?
C8 C9 C11 126.6(9) . . ?
C10 C9 C8 105.3(7) . . ?
C10 C9 C11 128.1(9) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C20 H20A 109.5 . . ?
N11 C20 H20B 109.5 . . ?
N11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N10 C17 H17A 109.5 . . ?
N10 C17 H17B 109.5 . . ?
N10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N11 C21 H21A 109.5 . . ?
N11 C21 H21B 109.5 . . ?
N11 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N10 C18 H18A 109.5 . . ?
N10 C18 H18B 109.5 . . ?
N10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 Co1A Cl2A 119.3(3) . . ?
N1 Co1A Cl1A 106.4(3) . . ?
N3 Co1A Cl2A 122.3(3) 2_666 . ?
N3 Co1A N1 98.6(3) 2_666 . ?
N3 Co1A Cl1A 95.1(3) 2_666 . ?
Cl1A Co1A Cl2A 111.7(3) . . ?
C22 N12 C24 115(2) . . ?
C22 N12 C23 120(2) . . ?
C24 N12 C23 125(2) . . ?
N12 C22 H22 116.5 . . ?
O3 C22 N12 127(2) . . ?
O3 C22 H22 116.5 . . ?
N12 C24 H24A 109.5 . . ?
N12 C24 H24B 109.5 . . ?
N12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N12 C23 H23A 109.5 . . ?
N12 C23 H23B 109.5 . . ?
N12 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
