# 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_Fe2Fe-100K
_database_code_depnum_ccdc_archive 'CCDC 2052149'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H73 B2 Fe3 N23, C H4 O, 3(H2 O)'
_chemical_formula_sum            'C64 H83 B2 Fe3 N23 O4'
_chemical_formula_weight         1427.70
_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'
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                   23.217(3)
_cell_length_b                   22.152(2)
_cell_length_c                   15.8654(18)
_cell_angle_alpha                90
_cell_angle_beta                 113.617(4)
_cell_angle_gamma                90
_cell_volume                     7476.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.415
_cell_measurement_theta_min      2.619
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0888 before and 0.0600 after correction. The Ratio of minimum to maximum transmission is 0.7588. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39707
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.516
_diffrn_reflns_theta_min         2.620
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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                5436
_reflns_number_total             7685
_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       'Bruker 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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7685
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.067
_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)+(0.1311P)²+46.3552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2518
_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. Shared sites
{C12A, N12}
3. Restrained distances
 H32A_$1-H31A_$2
 2.1 with sigma of 0.01
 O2_$1-H3A_$1
 1.6 with sigma of 0.01
 O1-C32
 1.45 with sigma of 0.02
4. Rigid bond restraints
 O1, C32
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
O1 \\sim C32: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O2) \\sim
Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C12A) = Uanis(N12)
6. Others
 Fixed Sof: N12(0.5) H13A(0.5) H13(0.5) C12A(0.5) H12A(0.5) O1(0.5) H1B(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) O2(0.5) H2A(0.5) H2B(0.5) O3(0.5)
 H3A(0.5) H3B(0.5) O4(0.5) H4A(0.5) H4B(0.5)
7.a Riding coordinates:
 O1(H1B), C32(H32A,H32B,H32C), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B)
7.b Ternary CH refined with riding coordinates:
 B1(H1A)
7.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
7.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13A), C13(H13), C1(H1), C2(H2), C3(H3),
 C4(H4), C12A(H12A), C18(H18), C23(H23), C28(H28)
7.e Fitted hexagon refined as free rotating group:
 N12(C9,C10,C11,C12,C13)
7.f Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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
Fe1 Fe 0.5000 0.17039(4) 0.2500 0.0284(3) Uani 1 2 d S T P . .
Fe2 Fe 0.58173(3) 0.32596(3) 0.49764(5) 0.0294(2) Uani 1 1 d . . . . .
N1 N 0.58137(17) 0.16882(15) 0.2353(3) 0.0308(8) Uani 1 1 d . . . . .
N2 N 0.54455(18) 0.10237(17) 0.3413(3) 0.0421(11) Uani 1 1 d . . . . .
N3 N 0.53459(16) 0.23213(16) 0.3429(3) 0.0298(8) Uani 1 1 d . . . . .
N4 N 0.6608(2) 0.2180(2) 0.6043(3) 0.0468(11) Uani 1 1 d . . . . .
N5 N 0.4658(2) 0.2800(3) 0.5258(4) 0.0582(14) Uani 1 1 d . . . . .
N6 N 0.65451(15) 0.35745(16) 0.4726(3) 0.0283(8) Uani 1 1 d . . . . .
N7 N 0.67062(15) 0.41720(16) 0.4922(3) 0.0293(8) Uani 1 1 d . . . . .
N8 N 0.53437(16) 0.39662(16) 0.4288(3) 0.0319(9) Uani 1 1 d . . . . .
N9 N 0.56196(16) 0.45246(16) 0.4544(3) 0.0304(8) Uani 1 1 d . . . . .
N10 N 0.61062(17) 0.37260(17) 0.6164(3) 0.0348(9) Uani 1 1 d . . . . .
N11 N 0.63427(17) 0.42953(17) 0.6175(3) 0.0342(9) Uani 1 1 d . . . . .
N12 N 0.5692(2) -0.0061(2) 0.4809(3) 0.097(3) Uani 0.5 1 d . . . A 4
C9 C 0.56476(19) 0.0553(2) 0.4955(3) 0.078(3) Uani 1 1 d G . . . .
C10 C 0.5984(3) 0.0800(2) 0.5819(4) 0.104(4) Uani 1 1 d G . . . .
H10 H 0.5953 0.1220 0.5919 0.125 Uiso 1 1 calc R . . . .
C11 C 0.6364(3) 0.0434(3) 0.6537(3) 0.130(5) Uani 1 1 d G . . . .
H11 H 0.6594 0.0603 0.7128 0.156 Uiso 1 1 calc R . . . .
C12 C 0.6408(2) -0.0180(3) 0.6392(4) 0.114(4) Uani 1 1 d G . . . .
H12 H 0.6668 -0.0430 0.6883 0.136 Uiso 1 1 calc R . . . .
C13 C 0.6072(2) -0.0427(2) 0.5527(5) 0.121(5) Uani 1 1 d G . . . .
H13A H 0.6103 -0.0847 0.5427 0.146 Uiso 0.5 1 calc R . . A 4
H13 H 0.6103 -0.0847 0.5427 0.146 Uiso 0.5 1 calc R . . A 3
C1 C 0.5936(2) 0.1939(2) 0.1680(3) 0.0354(11) Uani 1 1 d . . . . .
H1 H 0.5600 0.2122 0.1183 0.042 Uiso 1 1 calc R . . . .
C2 C 0.6533(2) 0.1946(2) 0.1671(4) 0.0432(12) Uani 1 1 d . . . . .
H2 H 0.6602 0.2132 0.1181 0.052 Uiso 1 1 calc R . . . .
C3 C 0.7023(2) 0.1676(2) 0.2390(4) 0.0414(12) Uani 1 1 d . . . . .
H3 H 0.7437 0.1676 0.2406 0.050 Uiso 1 1 calc R . . . .
C4 C 0.6899(2) 0.1405(2) 0.3087(4) 0.0385(12) Uani 1 1 d . . . . .
H4 H 0.7226 0.1208 0.3581 0.046 Uiso 1 1 calc R . . . .
C5 C 0.6293(2) 0.14224(19) 0.3061(3) 0.0363(11) Uani 1 1 d . . . . .
C6 C 0.6126(2) 0.1178(2) 0.3801(4) 0.0372(11) Uani 1 1 d . . . . .
H6A H 0.6218 0.1481 0.4297 0.045 Uiso 1 1 calc R . . . .
H6B H 0.6379 0.0812 0.4068 0.045 Uiso 1 1 calc R . . . .
C7 C 0.5339(2) 0.0467(2) 0.2843(5) 0.0579(18) Uani 1 1 d . . . . .
H7A H 0.5425 0.0104 0.3239 0.069 Uiso 1 1 calc R . . . .
H7B H 0.5624 0.0462 0.2517 0.069 Uiso 1 1 calc R . . . .
C8 C 0.5237(2) 0.0948(3) 0.4182(4) 0.0558(17) Uani 1 1 d . . . . .
H8A H 0.4807 0.0777 0.3929 0.067 Uiso 1 1 calc R . . . .
H8B H 0.5214 0.1352 0.4434 0.067 Uiso 1 1 calc R . . . .
C12A C 0.5692(2) -0.0061(2) 0.4809(3) 0.097(3) Uani 0.5 1 d . . . A 3
H12A H 0.5462 -0.0230 0.4218 0.117 Uiso 0.5 1 calc R . . A 3
C14 C 0.55339(19) 0.27036(19) 0.3965(3) 0.0287(9) Uani 1 1 d . . . . .
C15 C 0.6311(2) 0.2580(2) 0.5652(4) 0.0366(11) Uani 1 1 d . . . . .
C16 C 0.5097(2) 0.2970(2) 0.5165(4) 0.0395(11) Uani 1 1 d . . . . .
C17 C 0.69368(18) 0.33486(19) 0.4363(3) 0.0264(9) Uani 1 1 d . . . . .
C18 C 0.7351(2) 0.3799(2) 0.4348(3) 0.0305(9) Uani 1 1 d . . . . .
H18 H 0.7677 0.3761 0.4134 0.037 Uiso 1 1 calc R . . . .
C19 C 0.71927(19) 0.43122(19) 0.4707(3) 0.0297(9) Uani 1 1 d . . . . .
C20 C 0.68985(19) 0.27208(19) 0.4016(3) 0.0304(10) Uani 1 1 d . . . . .
H20A H 0.6857 0.2440 0.4465 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.7281 0.2626 0.3922 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.6532 0.2682 0.3430 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.7495(2) 0.4921(2) 0.4882(4) 0.0363(11) Uani 1 1 d . . . . .
H21A H 0.7178 0.5229 0.4572 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.7824 0.4932 0.4643 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.7681 0.5000 0.5545 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.47929(19) 0.4063(2) 0.3560(3) 0.0337(10) Uani 1 1 d . . . . .
C23 C 0.4721(2) 0.4672(2) 0.3368(3) 0.0366(11) Uani 1 1 d . . . . .
H23 H 0.4376 0.4862 0.2893 0.044 Uiso 1 1 calc R . . . .
C24 C 0.5249(2) 0.4954(2) 0.4001(3) 0.0330(10) Uani 1 1 d . . . . .
C25 C 0.4343(2) 0.3566(2) 0.3073(4) 0.0435(13) Uani 1 1 d . . . . .
H25A H 0.4546 0.3285 0.2800 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.3968 0.3739 0.2588 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.4221 0.3349 0.3514 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.5409(2) 0.5611(2) 0.4102(4) 0.0405(12) Uani 1 1 d . . . . .
H26A H 0.5467 0.5745 0.4720 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.5066 0.5841 0.3641 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.5798 0.5677 0.4013 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.6199(2) 0.3598(2) 0.7040(4) 0.0423(12) Uani 1 1 d . . . . .
C28 C 0.6502(2) 0.4084(3) 0.7604(4) 0.0445(13) Uani 1 1 d . . . . .
H28 H 0.6622 0.4114 0.8250 0.053 Uiso 1 1 calc R . . . .
C29 C 0.6592(2) 0.4511(2) 0.7036(3) 0.0398(12) Uani 1 1 d . . . . .
C30 C 0.5986(3) 0.3027(3) 0.7347(4) 0.0555(15) Uani 1 1 d . . . . .
H30A H 0.5528 0.2990 0.7029 0.083 Uiso 1 1 calc GR . . . .
H30B H 0.6103 0.3043 0.8013 0.083 Uiso 1 1 calc GR . . . .
H30C H 0.6187 0.2678 0.7199 0.083 Uiso 1 1 calc GR . . . .
C31 C 0.6893(2) 0.5120(2) 0.7248(4) 0.0472(13) Uani 1 1 d . . . . .
H31A H 0.6718 0.5377 0.6700 0.071 Uiso 1 1 calc DGR . . . .
H31B H 0.7347 0.5079 0.7434 0.071 Uiso 1 1 calc GR . . . .
H31C H 0.6809 0.5305 0.7749 0.071 Uiso 1 1 calc GR . . . .
B1 B 0.6301(2) 0.4563(2) 0.5275(4) 0.0315(11) Uani 1 1 d . . . . .
H1A H 0.6452 0.4990 0.5363 0.038 Uiso 1 1 calc R . . . .
O1 O 0.7324(10) 0.1577(6) 0.7920(10) 0.149(6) Uani 0.5 1 d D U . . .
H1B H 0.6953 0.1556 0.7523 0.223 Uiso 0.5 1 d R . . . .
C32 C 0.7480(13) 0.1192(9) 0.8698(15) 0.136(8) Uani 0.5 1 d D U . . .
H32A H 0.7525 0.0775 0.8527 0.204 Uiso 0.5 1 d DR . . . .
H32B H 0.7109 0.1223 0.8844 0.204 Uiso 0.5 1 d R . . . .
H32C H 0.7855 0.1308 0.9238 0.204 Uiso 0.5 1 d R . . . .
O2 O 0.3361(10) 0.2986(14) 0.5167(13) 0.237(12) Uani 0.5 1 d D U . . .
H2A H 0.3738 0.3083 0.5226 0.355 Uiso 0.5 1 d R . . . .
H2B H 0.3114 0.3296 0.4970 0.355 Uiso 0.5 1 d R . . . .
O3 O 0.2422(13) 0.3257(16) 0.531(3) 0.298(17) Uani 0.5 1 d . U . . .
H3A H 0.2704 0.3015 0.5265 0.447 Uiso 0.5 1 d DR . . . .
H3B H 0.2207 0.3420 0.4778 0.447 Uiso 0.5 1 d R . . . .
O4 O 0.4163(16) 0.1696(13) 0.604(2) 0.263(14) Uani 0.5 1 d . U . . .
H4A H 0.4098 0.2074 0.5883 0.395 Uiso 0.5 1 d R . . . .
H4B H 0.4559 0.1612 0.6208 0.395 Uiso 0.5 1 d 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
Fe1 N1 1.994(4) 2_655 ?
Fe1 N1 1.994(4) . ?
Fe1 N2 2.059(4) . ?
Fe1 N2 2.059(4) 2_655 ?
Fe1 N3 1.934(4) 2_655 ?
Fe1 N3 1.934(4) . ?
Fe2 N6 2.009(4) . ?
Fe2 N8 1.972(4) . ?
Fe2 N10 2.014(4) . ?
Fe2 C14 1.918(5) . ?
Fe2 C15 1.936(5) . ?
Fe2 C16 1.923(5) . ?
N1 C1 1.330(7) . ?
N1 C5 1.358(6) . ?
N2 C6 1.487(5) . ?
N2 C7 1.491(7) . ?
N2 C8 1.490(8) . ?
N3 C14 1.155(6) . ?
N4 C15 1.141(6) . ?
N5 C16 1.149(7) . ?
N6 N7 1.377(5) . ?
N6 C17 1.352(6) . ?
N7 C19 1.341(6) . ?
N7 B1 1.540(6) . ?
N8 N9 1.377(5) . ?
N8 C22 1.354(5) . ?
N9 C24 1.340(6) . ?
N9 B1 1.545(6) . ?
N10 N11 1.373(5) . ?
N10 C27 1.349(7) . ?
N11 C29 1.340(6) . ?
N11 B1 1.513(7) . ?
N12 C9 1.3900 . ?
N12 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 C8 1.497(6) . ?
C9 C12A 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13A 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12A 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.392(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(7) . ?
C5 C6 1.480(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.513(9) 2_655 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C12A H12A 0.9500 . ?
C17 C18 1.392(6) . ?
C17 C20 1.486(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(6) . ?
C19 C21 1.493(6) . ?
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 1.379(7) . ?
C22 C25 1.501(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(6) . ?
C24 C26 1.493(7) . ?
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 C28 1.396(7) . ?
C27 C30 1.507(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(8) . ?
C29 C31 1.494(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
B1 H1A 1.0000 . ?
O1 H1B 0.8401 . ?
O1 C32 1.423(15) . ?
C32 H32A 0.9804 . ?
C32 H32B 0.9802 . ?
C32 H32C 0.9800 . ?
O2 H2A 0.8705 . ?
O2 H2B 0.8698 . ?
O3 H3A 0.8701 . ?
O3 H3B 0.8696 . ?
O4 H4A 0.8696 . ?
O4 H4B 0.8694 . ?

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
N1 Fe1 N1 178.0(2) 2_655 . ?
N1 Fe1 N2 97.88(16) . 2_655 ?
N1 Fe1 N2 97.89(16) 2_655 . ?
N1 Fe1 N2 80.64(17) . . ?
N1 Fe1 N2 80.64(17) 2_655 2_655 ?
N2 Fe1 N2 85.9(2) 2_655 . ?
N3 Fe1 N1 92.68(16) . 2_655 ?
N3 Fe1 N1 92.69(16) 2_655 . ?
N3 Fe1 N1 88.73(15) 2_655 2_655 ?
N3 Fe1 N1 88.73(15) . . ?
N3 Fe1 N2 172.83(18) . 2_655 ?
N3 Fe1 N2 92.47(16) . . ?
N3 Fe1 N2 92.47(16) 2_655 2_655 ?
N3 Fe1 N2 172.83(18) 2_655 . ?
N3 Fe1 N3 90.0(2) . 2_655 ?
N6 Fe2 N10 90.89(16) . . ?
N8 Fe2 N6 86.64(15) . . ?
N8 Fe2 N10 90.78(16) . . ?
C14 Fe2 N6 95.24(17) . . ?
C14 Fe2 N8 96.78(17) . . ?
C14 Fe2 N10 170.53(18) . . ?
C14 Fe2 C15 83.80(19) . . ?
C14 Fe2 C16 83.5(2) . . ?
C15 Fe2 N6 91.18(18) . . ?
C15 Fe2 N8 177.78(18) . . ?
C15 Fe2 N10 88.86(18) . . ?
C16 Fe2 N6 177.58(19) . . ?
C16 Fe2 N8 91.42(19) . . ?
C16 Fe2 N10 90.59(19) . . ?
C16 Fe2 C15 90.8(2) . . ?
C1 N1 Fe1 127.1(3) . . ?
C1 N1 C5 118.5(4) . . ?
C5 N1 Fe1 114.3(3) . . ?
C6 N2 Fe1 105.9(3) . . ?
C6 N2 C7 109.4(4) . . ?
C6 N2 C8 109.1(4) . . ?
C7 N2 Fe1 105.3(3) . . ?
C8 N2 Fe1 115.0(3) . . ?
C8 N2 C7 112.0(5) . . ?
C14 N3 Fe1 177.5(4) . . ?
N7 N6 Fe2 117.6(3) . . ?
C17 N6 Fe2 135.9(3) . . ?
C17 N6 N7 106.5(3) . . ?
N6 N7 B1 118.2(4) . . ?
C19 N7 N6 110.2(3) . . ?
C19 N7 B1 131.5(4) . . ?
N9 N8 Fe2 117.3(3) . . ?
C22 N8 Fe2 136.4(3) . . ?
C22 N8 N9 106.2(4) . . ?
N8 N9 B1 119.1(3) . . ?
C24 N9 N8 110.2(3) . . ?
C24 N9 B1 130.1(4) . . ?
N11 N10 Fe2 117.7(3) . . ?
C27 N10 Fe2 135.4(3) . . ?
C27 N10 N11 106.4(4) . . ?
N10 N11 B1 118.3(4) . . ?
C29 N11 N10 110.4(4) . . ?
C29 N11 B1 131.3(4) . . ?
C9 N12 C13 120.0 . . ?
N12 C9 C8 120.0(4) . . ?
C10 C9 N12 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C12A C9 C10 120.0 . . ?
C12A C9 C8 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
N12 C13 H13A 120.0 . . ?
C12 C13 N12 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C12A 120.0 . . ?
C12A C13 H13 120.0 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(4) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.4(5) . . ?
N1 C5 C6 115.3(4) . . ?
C4 C5 C6 123.3(4) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 N2 109.1(4) . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 C7 108.0(4) . 2_655 ?
N2 C7 H7A 110.1 . . ?
N2 C7 H7B 110.1 . . ?
C7 C7 H7A 110.1 2_655 . ?
C7 C7 H7B 110.1 2_655 . ?
H7A C7 H7B 108.4 . . ?
N2 C8 C9 115.3(5) . . ?
N2 C8 H8A 108.5 . . ?
N2 C8 H8B 108.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C12A C13 120.0 . . ?
C9 C12A H12A 120.0 . . ?
C13 C12A H12A 120.0 . . ?
N3 C14 Fe2 171.4(4) . . ?
N4 C15 Fe2 179.0(5) . . ?
N5 C16 Fe2 178.5(5) . . ?
N6 C17 C18 109.2(4) . . ?
N6 C17 C20 123.6(4) . . ?
C18 C17 C20 127.1(4) . . ?
C17 C18 H18 126.8 . . ?
C19 C18 C17 106.4(4) . . ?
C19 C18 H18 126.8 . . ?
N7 C19 C18 107.7(4) . . ?
N7 C19 C21 122.9(4) . . ?
C18 C19 C21 129.4(4) . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 C23 109.4(4) . . ?
N8 C22 C25 123.2(4) . . ?
C23 C22 C25 127.4(4) . . ?
C22 C23 H23 126.6 . . ?
C22 C23 C24 106.7(4) . . ?
C24 C23 H23 126.6 . . ?
N9 C24 C23 107.5(4) . . ?
N9 C24 C26 123.7(4) . . ?
C23 C24 C26 128.9(4) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C27 C28 109.2(5) . . ?
N10 C27 C30 124.9(5) . . ?
C28 C27 C30 125.8(5) . . ?
C27 C28 H28 126.9 . . ?
C29 C28 C27 106.2(5) . . ?
C29 C28 H28 126.9 . . ?
N11 C29 C28 107.7(5) . . ?
N11 C29 C31 121.6(5) . . ?
C28 C29 C31 130.7(5) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 B1 N9 106.7(4) . . ?
N7 B1 H1A 110.7 . . ?
N9 B1 H1A 110.7 . . ?
N11 B1 N7 107.8(4) . . ?
N11 B1 N9 110.2(4) . . ?
N11 B1 H1A 110.7 . . ?
C32 O1 H1B 116.5 . . ?
O1 C32 H32A 110.1 . . ?
O1 C32 H32B 102.7 . . ?
O1 C32 H32C 115.4 . . ?
H32A C32 H32B 109.4 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.4 . . ?
H2A O2 H2B 109.4 . . ?
H3A O3 H3B 109.5 . . ?
H4A O4 H4B 109.6 . . ?


# start Validation Reply Form
_vrf_PLAT410_Fe2Fe-100K          
;
PROBLEM: Short Intra H...H contact 
RESPONSE: The level A alert is caused by the disorder of the phenyl 
and pyridyl rings.
;
# start Validation Reply Form
_vrf_PLAT420_Fe2Fe-100K          
;
PROBLEM: D-H Without Acceptor 
RESPONSE: These level B alerts are related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power. These results are the best.
;
_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_Fe2Co-100K
_database_code_depnum_ccdc_archive 'CCDC 2052151'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2019-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H73 B2 Co Fe2 N23, 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C65 H85 B2 Co Fe2 N23 O4'
_chemical_formula_weight         1444.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   22.763(2)
_cell_length_b                   22.329(2)
_cell_length_c                   15.4226(16)
_cell_angle_alpha                90
_cell_angle_beta                 111.544(3)
_cell_angle_gamma                90
_cell_volume                     7291.3(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.721
_cell_measurement_theta_min      2.651
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1088 before and 0.0634 after correction. The Ratio of minimum to maximum transmission is 0.7988. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23502
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.780
_diffrn_reflns_theta_max         24.780
_diffrn_reflns_theta_min         2.185
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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                4529
_reflns_number_total             6219
_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       'Bruker 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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6219
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0860
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1760P)²+43.5018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2929
_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. Shared sites
{N12, C1A}
3. Restrained distances
 N2-C8
 1.5 with sigma of 0.001
 H2-H32A
 2 with sigma of 0.01
 H33A-H30C
 2 with sigma of 0.01
 O1-C32 = O2-C33
 1.45 with sigma of 0.01
4. Rigid bond restraints
 N12, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N2, C7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N2, C8
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 O1, C32
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 O2, C33
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
N12 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
N2 \\sim C7: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
N2 \\sim C8: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
O1 \\sim C32: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
O2 \\sim C33: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N12) = Uanis(C1A)
6. Others
 Fixed Sof: O1(0.5) H1C(0.5) O2(0.5) H2A(0.5) O4(0.5) H4A(0.5) H4B(0.5)
 O5(0.5) H5A(0.5) H5B(0.5) C1A(0.5) H1A(0.5) H13(0.5) H13A(0.5) N12(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
7.a Riding coordinates:
 O1(H1C), O2(H2A), O4(H4A,H4B), O5(H5A,H5B), C33(H33A,H33B,H33C)
7.b Ternary CH refined with riding coordinates:
 B1(H1B)
7.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C2(H2), C3(H3), C4(H4), C13(H13), C13(H13A), C12(H12),
 C11(H11), C10(H10), C18(H18), C23(H23), C28(H28)
7.e Fitted hexagon refined as free rotating group:
 C13(C12,C11,C10,C9,N12)
7.f Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_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 0.5000 0.16925(5) 0.2500 0.0345(4) Uani 1 2 d S T P . .
Fe1 Fe 0.57968(4) 0.32411(4) 0.50178(6) 0.0375(3) Uani 1 1 d . . . . .
O1 O 0.4542(11) 0.1684(9) 0.6130(18) 0.160(8) Uani 0.5 1 d D U . . .
H1C H 0.4765 0.1965 0.6054 0.241 Uiso 0.5 1 d R . . . .
O2 O 0.7246(11) 0.1603(10) 0.7926(13) 0.153(8) Uani 0.5 1 d D U . . .
H2A H 0.7439 0.1818 0.8390 0.230 Uiso 0.5 1 d R . . . .
O4 O 0.5388(13) 0.1117(10) 0.768(2) 0.192(11) Uani 0.5 1 d . . . A -1
H4A H 0.5084 0.1168 0.7139 0.289 Uiso 0.5 1 d R . . A -1
H4B H 0.5745 0.1079 0.7596 0.289 Uiso 0.5 1 d R . . A -1
O5 O 0.3301(8) 0.3353(10) 0.480(2) 0.188(12) Uani 0.5 1 d . . . . .
H5A H 0.3002 0.3263 0.4278 0.282 Uiso 0.5 1 d R . . . .
H5B H 0.3499 0.3017 0.4999 0.282 Uiso 0.5 1 d R . . . .
N1 N 0.4161(2) 0.1662(2) 0.2671(4) 0.0431(13) Uani 1 1 d . . . . .
N2 N 0.4559(3) 0.1017(3) 0.1624(5) 0.069(2) Uani 1 1 d D U . . .
N3 N 0.5345(2) 0.2311(2) 0.3460(3) 0.0365(11) Uani 1 1 d . . . . .
N4 N 0.4618(3) 0.2808(3) 0.5340(5) 0.0692(19) Uani 1 1 d . . . . .
N5 N 0.6549(3) 0.2172(3) 0.6133(4) 0.0535(14) Uani 1 1 d . . . . .
N6 N 0.5326(2) 0.3939(2) 0.4299(4) 0.0432(13) Uani 1 1 d . . . . .
N7 N 0.5609(2) 0.4493(2) 0.4553(3) 0.0388(12) Uani 1 1 d . . . . .
N8 N 0.6540(2) 0.3545(2) 0.4726(3) 0.0334(11) Uani 1 1 d . . . . .
N9 N 0.6699(2) 0.4139(2) 0.4901(3) 0.0349(11) Uani 1 1 d . . . . .
N10 N 0.6081(2) 0.3729(2) 0.6211(4) 0.0408(12) Uani 1 1 d . . . . .
N11 N 0.6325(2) 0.4286(2) 0.6197(3) 0.0401(12) Uani 1 1 d . . . . .
C1 C 0.4023(3) 0.1917(3) 0.3355(5) 0.0531(18) Uani 1 1 d . . . . .
H1 H 0.4355 0.2104 0.3850 0.064 Uiso 1 1 calc R . . . .
C1A C 0.4341(8) -0.0153(7) 0.0226(13) 0.182(6) Uani 0.5 1 d . . . B 9
H1A H 0.4612 -0.0338 0.0784 0.218 Uiso 0.5 1 calc R . . B 9
C2 C 0.3425(4) 0.1922(4) 0.3380(7) 0.071(2) Uani 1 1 d . . . . .
H2 H 0.3346 0.2109 0.3880 0.085 Uiso 1 1 calc DR . . . .
C3 C 0.2941(4) 0.1648(4) 0.2661(8) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.2523 0.1646 0.2658 0.096 Uiso 1 1 calc R . . . .
C4 C 0.3074(4) 0.1380(4) 0.1955(7) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.2750 0.1187 0.1458 0.083 Uiso 1 1 calc R . . . .
C5 C 0.3694(3) 0.1394(3) 0.1973(5) 0.0545(19) Uani 1 1 d . . . . .
C6 C 0.3878(3) 0.1143(3) 0.1226(6) 0.064(2) Uani 1 1 d . . . . .
H6A H 0.3639 0.0771 0.0982 0.077 Uiso 1 1 calc R . . . .
H6B H 0.3783 0.1433 0.0707 0.077 Uiso 1 1 calc R . . . .
C7 C 0.4673(5) 0.0443(4) 0.2159(10) 0.126(5) Uani 1 1 d . U . . .
H7A H 0.4373 0.0406 0.2486 0.152 Uiso 1 1 calc R . . . .
H7B H 0.4608 0.0099 0.1728 0.152 Uiso 1 1 calc R . . . .
C8 C 0.4787(5) 0.0908(6) 0.0841(7) 0.125(4) Uani 1 1 d D U . . .
H8A H 0.5223 0.0748 0.1094 0.150 Uiso 1 1 calc R . . . .
H8B H 0.4794 0.1291 0.0522 0.150 Uiso 1 1 calc R . . . .
C13 C 0.3957(7) -0.0501(4) -0.0444(10) 0.176(6) Uani 1 1 d . U . . .
H13 H 0.3926 -0.0917 -0.0340 0.211 Uiso 0.5 1 calc R . . B 8
H13A H 0.3926 -0.0917 -0.0340 0.211 Uiso 0.5 1 calc R . . B 9
C12 C 0.3605(5) -0.0245(5) -0.1299(8) 0.153(5) Uani 1 1 d G U . B .
H12 H 0.3344 -0.0490 -0.1796 0.184 Uiso 1 1 calc R . . . .
C11 C 0.3632(5) 0.0369(5) -0.1428(6) 0.144(4) Uani 1 1 d G U . B .
H11 H 0.3391 0.0544 -0.2012 0.173 Uiso 1 1 calc R . . . .
C10 C 0.4013(5) 0.0727(4) -0.0702(8) 0.137(4) Uani 1 1 d G U . B .
H10 H 0.4032 0.1147 -0.0790 0.164 Uiso 1 1 calc R . . . .
C9 C 0.4366(5) 0.0471(5) 0.0153(7) 0.143(5) Uani 1 1 d G U . B .
N12 N 0.4341(8) -0.0153(7) 0.0226(13) 0.182(6) Uani 0.5 1 d G U . B 8
C14 C 0.5525(2) 0.2687(3) 0.4001(4) 0.0376(14) Uani 1 1 d . . . . .
C15 C 0.5060(3) 0.2973(3) 0.5236(5) 0.0501(17) Uani 1 1 d . . . . .
C16 C 0.6276(3) 0.2569(3) 0.5719(4) 0.0402(14) Uani 1 1 d . . . . .
C17 C 0.4783(3) 0.4034(3) 0.3585(5) 0.0445(15) Uani 1 1 d . . . . .
C18 C 0.4712(3) 0.4636(3) 0.3375(4) 0.0443(15) Uani 1 1 d . . . . .
H18 H 0.4367 0.4821 0.2900 0.053 Uiso 1 1 calc R . . . .
C19 C 0.5239(3) 0.4915(3) 0.3989(4) 0.0408(14) Uani 1 1 d . . . . .
C20 C 0.4326(3) 0.3538(3) 0.3100(5) 0.059(2) Uani 1 1 d . . . . .
H20A H 0.4517 0.3281 0.2760 0.088 Uiso 1 1 calc GR . . . .
H20B H 0.3935 0.3714 0.2661 0.088 Uiso 1 1 calc GR . . . .
H20C H 0.4230 0.3299 0.3564 0.088 Uiso 1 1 calc GR . . . .
C21 C 0.5402(3) 0.5568(3) 0.4076(5) 0.0466(15) Uani 1 1 d . . . . .
H21A H 0.5413 0.5717 0.4679 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.5083 0.5790 0.3573 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.5817 0.5625 0.4031 0.070 Uiso 1 1 calc GR . . . .
C22 C 0.6945(3) 0.3315(2) 0.4364(4) 0.0333(13) Uani 1 1 d . . . . .
C23 C 0.7367(3) 0.3749(3) 0.4330(4) 0.0376(13) Uani 1 1 d . . . . .
H23 H 0.7704 0.3702 0.4112 0.045 Uiso 1 1 calc R . . . .
C24 C 0.7200(3) 0.4267(3) 0.4677(4) 0.0371(13) Uani 1 1 d . . . . .
C25 C 0.6903(3) 0.2683(3) 0.4022(4) 0.0363(13) Uani 1 1 d . . . . .
H25A H 0.6845 0.2412 0.4483 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.7294 0.2578 0.3928 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.6544 0.2644 0.3430 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.7505(3) 0.4873(3) 0.4839(5) 0.0463(16) Uani 1 1 d . . . . .
H26A H 0.7190 0.5178 0.4523 0.069 Uiso 1 1 calc GR . . . .
H26B H 0.7845 0.4880 0.4591 0.069 Uiso 1 1 calc GR . . . .
H26C H 0.7681 0.4957 0.5510 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.6167(3) 0.3615(3) 0.7119(5) 0.0477(16) Uani 1 1 d . . . . .
C28 C 0.6489(3) 0.4096(3) 0.7667(5) 0.0481(17) Uani 1 1 d . . . . .
H28 H 0.6617 0.4131 0.8325 0.058 Uiso 1 1 calc R . . . .
C29 C 0.6584(3) 0.4513(3) 0.7066(5) 0.0473(17) Uani 1 1 d . . . . .
C30 C 0.5939(4) 0.3063(4) 0.7444(5) 0.0598(19) Uani 1 1 d . . . . .
H30A H 0.5504 0.2978 0.7029 0.090 Uiso 1 1 calc GR . . . .
H30B H 0.5952 0.3125 0.8080 0.090 Uiso 1 1 calc GR . . . .
H30C H 0.6211 0.2725 0.7437 0.090 Uiso 1 1 calc DGR . . . .
C31 C 0.6906(3) 0.5109(3) 0.7251(5) 0.0567(19) Uani 1 1 d . . . . .
H31A H 0.7307 0.5082 0.7155 0.085 Uiso 1 1 calc GR . . . .
H31B H 0.6987 0.5229 0.7896 0.085 Uiso 1 1 calc GR . . . .
H31C H 0.6635 0.5408 0.6824 0.085 Uiso 1 1 calc GR . . . .
C32 C 0.3874(11) 0.1848(12) 0.5736(18) 0.140(10) Uani 0.5 1 d D U . . .
H32A H 0.3683 0.1684 0.5104 0.210 Uiso 0.5 1 calc DGR . . . .
H32B H 0.3834 0.2285 0.5712 0.210 Uiso 0.5 1 calc GR . . . .
H32C H 0.3657 0.1685 0.6127 0.210 Uiso 0.5 1 calc GR . . . .
C33 C 0.6588(11) 0.1557(10) 0.782(2) 0.148(10) Uani 0.5 1 d D U . . .
H33A H 0.6455 0.1925 0.8043 0.222 Uiso 0.5 1 d DR . . . .
H33B H 0.6538 0.1216 0.8190 0.222 Uiso 0.5 1 d R . . . .
H33C H 0.6327 0.1494 0.7164 0.222 Uiso 0.5 1 d R . . . .
B1 B 0.6284(3) 0.4538(3) 0.5255(5) 0.0410(16) Uani 1 1 d . . . . .
H1B H 0.6435 0.4963 0.5322 0.049 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 N1 2.024(6) . ?
Co1 N1 2.024(6) 2_655 ?
Co1 N2 2.028(6) 2_655 ?
Co1 N2 2.028(6) . ?
Co1 N3 1.966(5) 2_655 ?
Co1 N3 1.966(5) . ?
Fe1 N6 1.982(5) . ?
Fe1 N8 2.020(5) . ?
Fe1 N10 2.029(5) . ?
Fe1 C14 1.913(7) . ?
Fe1 C15 1.923(7) . ?
Fe1 C16 1.935(6) . ?
O1 H1C 0.8404 . ?
O1 C32 1.463(10) . ?
O2 H2A 0.8401 . ?
O2 C33 1.449(10) . ?
O4 H4A 0.8705 . ?
O4 H4B 0.8700 . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8696 . ?
N1 C1 1.333(10) . ?
N1 C5 1.344(8) . ?
N2 C6 1.471(9) . ?
N2 C7 1.495(12) . ?
N2 C8 1.4992(10) . ?
N3 C14 1.147(8) . ?
N4 C15 1.137(9) . ?
N5 C16 1.135(8) . ?
N6 N7 1.384(7) . ?
N6 C17 1.337(8) . ?
N7 C19 1.346(8) . ?
N7 B1 1.525(8) . ?
N8 N9 1.376(6) . ?
N8 C22 1.343(7) . ?
N9 C24 1.337(8) . ?
N9 B1 1.538(8) . ?
N10 N11 1.364(7) . ?
N10 C27 1.366(8) . ?
N11 C29 1.350(8) . ?
N11 B1 1.528(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(11) . ?
C1A H1A 0.9500 . ?
C1A C13 1.331(18) . ?
C1A C9 1.401(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(11) . ?
C5 C6 1.472(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.474(18) 2_655 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.499(13) . ?
C13 H13 0.9500 . ?
C13 H13A 0.9500 . ?
C13 C12 1.3900 . ?
C13 N12 1.331(18) . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 N12 1.401(18) . ?
C17 C18 1.378(9) . ?
C17 C20 1.515(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(9) . ?
C19 C21 1.500(9) . ?
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 1.380(8) . ?
C22 C25 1.498(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(8) . ?
C24 C26 1.499(8) . ?
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 C28 1.397(10) . ?
C27 C30 1.493(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(10) . ?
C29 C31 1.495(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9803 . ?
C33 H33B 0.9802 . ?
C33 H33C 0.9798 . ?
B1 H1B 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
N1 Co1 N1 176.2(3) . 2_655 ?
N1 Co1 N2 78.6(3) . . ?
N1 Co1 N2 98.5(3) 2_655 . ?
N1 Co1 N2 98.5(3) . 2_655 ?
N1 Co1 N2 78.6(3) 2_655 2_655 ?
N2 Co1 N2 83.9(4) 2_655 . ?
N3 Co1 N1 93.4(2) 2_655 2_655 ?
N3 Co1 N1 89.2(2) 2_655 . ?
N3 Co1 N1 89.2(2) . 2_655 ?
N3 Co1 N1 93.4(2) . . ?
N3 Co1 N2 93.3(2) 2_655 . ?
N3 Co1 N2 171.0(3) 2_655 2_655 ?
N3 Co1 N2 93.3(2) . 2_655 ?
N3 Co1 N2 171.0(3) . . ?
N3 Co1 N3 90.7(3) 2_655 . ?
N6 Fe1 N8 86.4(2) . . ?
N6 Fe1 N10 90.7(2) . . ?
N8 Fe1 N10 90.39(19) . . ?
C14 Fe1 N6 96.0(2) . . ?
C14 Fe1 N8 94.6(2) . . ?
C14 Fe1 N10 171.9(2) . . ?
C14 Fe1 C15 84.3(3) . . ?
C14 Fe1 C16 84.4(2) . . ?
C15 Fe1 N6 90.9(3) . . ?
C15 Fe1 N8 177.0(2) . . ?
C15 Fe1 N10 91.0(2) . . ?
C15 Fe1 C16 90.5(3) . . ?
C16 Fe1 N6 178.5(2) . . ?
C16 Fe1 N8 92.2(2) . . ?
C16 Fe1 N10 89.0(2) . . ?
C32 O1 H1C 110.1 . . ?
C33 O2 H2A 109.3 . . ?
H4A O4 H4B 109.5 . . ?
H5A O5 H5B 104.6 . . ?
C1 N1 Co1 126.6(4) . . ?
C1 N1 C5 118.6(6) . . ?
C5 N1 Co1 114.6(5) . . ?
C6 N2 Co1 108.9(4) . . ?
C6 N2 C7 109.7(8) . . ?
C6 N2 C8 108.6(7) . . ?
C7 N2 Co1 109.1(5) . . ?
C7 N2 C8 105.3(9) . . ?
C8 N2 Co1 115.1(6) . . ?
C14 N3 Co1 177.2(5) . . ?
N7 N6 Fe1 116.5(3) . . ?
C17 N6 Fe1 137.1(5) . . ?
C17 N6 N7 106.5(5) . . ?
N6 N7 B1 120.1(5) . . ?
C19 N7 N6 109.1(5) . . ?
C19 N7 B1 129.9(5) . . ?
N9 N8 Fe1 117.5(3) . . ?
C22 N8 Fe1 136.2(4) . . ?
C22 N8 N9 106.2(5) . . ?
N8 N9 B1 118.4(5) . . ?
C24 N9 N8 110.1(5) . . ?
C24 N9 B1 131.4(5) . . ?
N11 N10 Fe1 118.1(4) . . ?
N11 N10 C27 106.4(5) . . ?
C27 N10 Fe1 135.0(5) . . ?
N10 N11 B1 117.9(5) . . ?
C29 N11 N10 111.1(6) . . ?
C29 N11 B1 131.0(6) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(7) . . ?
C2 C1 H1 118.4 . . ?
C13 C1A H1A 118.2 . . ?
C13 C1A C9 123.6(16) . . ?
C9 C1A H1A 118.2 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(9) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(9) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(8) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.3(8) . . ?
N1 C5 C6 115.4(6) . . ?
C4 C5 C6 123.3(7) . . ?
N2 C6 C5 107.8(6) . . ?
N2 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.5 . . ?
N2 C7 H7A 110.0 . . ?
N2 C7 H7B 110.0 . . ?
C7 C7 N2 108.6(8) 2_655 . ?
C7 C7 H7A 110.0 2_655 . ?
C7 C7 H7B 110.0 2_655 . ?
H7A C7 H7B 108.3 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 C9 110.8(9) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C1A C13 H13A 120.6 . . ?
C1A C13 C12 118.8(9) . . ?
C12 C13 H13 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C12 C13 N12 118.8(9) . . ?
N12 C13 H13 120.6 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C1A C9 C8 128.7(12) . . ?
C10 C9 C1A 117.3(8) . . ?
C10 C9 C8 113.6(9) . . ?
N12 C9 C8 128.7(12) . . ?
N12 C9 C10 117.3(8) . . ?
C9 N12 C13 123.6(16) . . ?
N3 C14 Fe1 172.1(6) . . ?
N4 C15 Fe1 178.1(6) . . ?
N5 C16 Fe1 179.0(6) . . ?
N6 C17 C18 110.0(6) . . ?
N6 C17 C20 123.4(6) . . ?
C18 C17 C20 126.6(6) . . ?
C17 C18 H18 126.8 . . ?
C19 C18 C17 106.4(5) . . ?
C19 C18 H18 126.8 . . ?
N7 C19 C18 108.0(6) . . ?
N7 C19 C21 123.1(5) . . ?
C18 C19 C21 128.8(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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 C23 110.0(5) . . ?
N8 C22 C25 122.9(5) . . ?
C23 C22 C25 127.1(5) . . ?
C22 C23 H23 126.9 . . ?
C22 C23 C24 106.1(5) . . ?
C24 C23 H23 126.9 . . ?
N9 C24 C23 107.6(5) . . ?
N9 C24 C26 122.4(6) . . ?
C23 C24 C26 129.9(6) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C27 C28 108.8(6) . . ?
N10 C27 C30 124.3(6) . . ?
C28 C27 C30 126.9(6) . . ?
C27 C28 H28 126.6 . . ?
C29 C28 C27 106.8(6) . . ?
C29 C28 H28 126.6 . . ?
N11 C29 C28 107.0(6) . . ?
N11 C29 C31 122.0(7) . . ?
C28 C29 C31 131.0(6) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 H33A 109.9 . . ?
O2 C33 H33B 109.1 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.4 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 B1 N9 107.5(5) . . ?
N7 B1 N11 110.1(5) . . ?
N7 B1 H1B 110.7 . . ?
N9 B1 H1B 110.7 . . ?
N11 B1 N9 107.0(5) . . ?
N11 B1 H1B 110.7 . . ?


# start Validation Reply Form
_vrf_PLAT410_Fe2Co-100K          
;
PROBLEM: Short Intra H...H contact 
RESPONSE: The level A alert is caused by the disorder of the phenyl 
and pyridyl rings.
;
# start Validation Reply Form
_vrf_PLAT420_Fe2Co-100K          
;
PROBLEM: D-H Without Acceptor 
RESPONSE: The level B alert is related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power. These rsults are the best.
;
_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_Fe2Fe-290K
_database_code_depnum_ccdc_archive 'CCDC 2052150'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H73 B2 Fe3 N23, C H4 O, 3(H2 O)'
_chemical_formula_sum            'C64 H83 B2 Fe3 N23 O4'
_chemical_formula_weight         1427.70
_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'
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                   23.462(4)
_cell_length_b                   22.513(4)
_cell_length_c                   16.255(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.207(5)
_cell_angle_gamma                90
_cell_volume                     7891(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.337
_cell_measurement_theta_min      2.597
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0955 before and 0.0576 after correction. The Ratio of minimum to maximum transmission is 0.8173. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28350
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.583
_diffrn_ambient_temperature      290.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker 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                4643
_reflns_number_total             8036
_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       'Bruker 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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.036
_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)+(0.1431P)²+7.5563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2491
_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. Shared sites
{C12A, N12}
3. Restrained distances
 O1-C32
 1.45 with sigma of 0.01
 O2_$1-H3A_$1
 1.6 with sigma of 0.01
4. Rigid bond restraints
 O1, C32
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
O1 \\sim C32: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12A) = Uanis(N12)
Uanis(O2) = Uanis(O2A)
6. Others
 Sof(O2A)=Sof(H2AA)=Sof(H2AB)=0.5*(1-FVAR(2))
 Sof(O2)=Sof(H2A)=Sof(H2B)=0.5*FVAR(2)
 Fixed Sof: N12(0.5) H13A(0.5) H13(0.5) C12A(0.5) H12A(0.5) O1(0.5) H1B(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) O3(0.5) H3A(0.5) H3B(0.5) O4(0.5)
 H4A(0.5) H4B(0.5)
7.a Riding coordinates:
 O1(H1B), C32(H32A,H32B,H32C), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O2A(H2AA,
 H2AB)
7.b Ternary CH refined with riding coordinates:
 B1(H1A)
7.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
7.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13A), C13(H13), C1(H1), C2(H2), C3(H3),
 C4(H4), C12A(H12A), C18(H18), C23(H23), C28(H28)
7.e Fitted hexagon refined as free rotating group:
 N12(C9,C10,C11,C12,C13)
7.f Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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
Fe1 Fe 0.5000 0.17372(3) 0.2500 0.0429(3) Uani 1 2 d S T P . .
Fe2 Fe 0.58195(3) 0.32778(3) 0.49868(4) 0.0499(2) Uani 1 1 d . . . . .
N1 N 0.58696(16) 0.16710(15) 0.2350(2) 0.0493(9) Uani 1 1 d . . . . .
N2 N 0.54822(16) 0.09920(16) 0.3398(3) 0.0546(10) Uani 1 1 d . . . . .
N3 N 0.53579(15) 0.23651(16) 0.3492(3) 0.0544(10) Uani 1 1 d . . . . .
N4 N 0.6586(2) 0.2225(2) 0.6019(4) 0.0830(14) Uani 1 1 d . . . . .
N5 N 0.4665(2) 0.2836(3) 0.5245(4) 0.0984(18) Uani 1 1 d . . . . .
N6 N 0.65350(14) 0.35729(15) 0.4727(2) 0.0482(9) Uani 1 1 d . . . . .
N7 N 0.66939(15) 0.41605(15) 0.4904(2) 0.0500(9) Uani 1 1 d . . . . .
N8 N 0.53563(15) 0.39744(16) 0.4309(3) 0.0547(10) Uani 1 1 d . . . . .
N9 N 0.56309(16) 0.45180(15) 0.4551(3) 0.0521(9) Uani 1 1 d . . . . .
N10 N 0.60994(17) 0.37455(17) 0.6128(3) 0.0574(10) Uani 1 1 d . . . . .
N11 N 0.63404(16) 0.43032(16) 0.6126(3) 0.0560(10) Uani 1 1 d . . . . .
N12 N 0.5681(2) -0.00746(18) 0.4767(3) 0.102(2) Uani 0.5 1 d . . . A 4
C9 C 0.56732(17) 0.05339(17) 0.4906(2) 0.0776(17) Uani 1 1 d G . . . .
C10 C 0.6021(2) 0.07724(18) 0.5744(3) 0.113(3) Uani 1 1 d G . . . .
H10 H 0.6015 0.1180 0.5837 0.136 Uiso 1 1 calc R . . . .
C11 C 0.6376(2) 0.0402(3) 0.6442(3) 0.143(4) Uani 1 1 d G . . . .
H11 H 0.6609 0.0562 0.7003 0.171 Uiso 1 1 calc R . . . .
C12 C 0.6384(2) -0.0206(2) 0.6303(3) 0.127(3) Uani 1 1 d G . . . .
H12 H 0.6622 -0.0454 0.6770 0.152 Uiso 1 1 calc R . . . .
C13 C 0.6037(2) -0.04447(17) 0.5465(4) 0.127(3) Uani 1 1 d G . . . .
H13A H 0.6042 -0.0852 0.5372 0.152 Uiso 0.5 1 calc R . . A 4
H13 H 0.6042 -0.0852 0.5372 0.152 Uiso 0.5 1 calc R . . A 3
C1 C 0.6015(2) 0.1923(2) 0.1728(3) 0.0585(12) Uani 1 1 d . . . . .
H1 H 0.5700 0.2103 0.1247 0.070 Uiso 1 1 calc R . . . .
C2 C 0.6607(3) 0.1935(3) 0.1748(4) 0.0716(14) Uani 1 1 d . . . . .
H2 H 0.6689 0.2122 0.1296 0.086 Uiso 1 1 calc R . . . .
C3 C 0.7075(2) 0.1666(2) 0.2449(4) 0.0686(14) Uani 1 1 d . . . . .
H3 H 0.7481 0.1672 0.2487 0.082 Uiso 1 1 calc R . . . .
C4 C 0.6927(2) 0.1387(2) 0.3099(3) 0.0607(13) Uani 1 1 d . . . . .
H4 H 0.7233 0.1193 0.3575 0.073 Uiso 1 1 calc R . . . .
C5 C 0.63240(18) 0.13986(19) 0.3037(3) 0.0511(11) Uani 1 1 d . . . . .
C6 C 0.61488(18) 0.1137(2) 0.3739(3) 0.0570(12) Uani 1 1 d . . . . .
H6A H 0.6389 0.0778 0.3966 0.068 Uiso 1 1 calc R . . . .
H6B H 0.6249 0.1415 0.4232 0.068 Uiso 1 1 calc R . . . .
C7 C 0.5338(2) 0.0465(2) 0.2817(4) 0.0667(14) Uani 1 1 d . . . . .
H7A H 0.5429 0.0109 0.3182 0.080 Uiso 1 1 calc R . . . .
H7B H 0.5597 0.0463 0.2475 0.080 Uiso 1 1 calc R . . . .
C8 C 0.5285(2) 0.0928(2) 0.4155(4) 0.0700(15) Uani 1 1 d . . . . .
H8A H 0.4864 0.0777 0.3920 0.084 Uiso 1 1 calc R . . . .
H8B H 0.5277 0.1320 0.4397 0.084 Uiso 1 1 calc R . . . .
C12A C 0.5681(2) -0.00746(18) 0.4767(3) 0.102(2) Uani 0.5 1 d . . . A 3
H12A H 0.5449 -0.0234 0.4207 0.122 Uiso 0.5 1 calc R . . A 3
C14 C 0.55392(18) 0.2732(2) 0.4019(3) 0.0504(11) Uani 1 1 d . . . . .
C15 C 0.6300(2) 0.2611(2) 0.5641(3) 0.0592(12) Uani 1 1 d . . . . .
C16 C 0.5106(2) 0.2997(2) 0.5176(4) 0.0664(14) Uani 1 1 d . . . . .
C17 C 0.69184(18) 0.33469(19) 0.4368(3) 0.0496(11) Uani 1 1 d . . . . .
C18 C 0.73170(19) 0.3787(2) 0.4335(3) 0.0568(12) Uani 1 1 d . . . . .
H18 H 0.7631 0.3747 0.4126 0.068 Uiso 1 1 calc R . . . .
C19 C 0.71662(19) 0.42956(19) 0.4668(3) 0.0500(11) Uani 1 1 d . . . . .
C20 C 0.6881(2) 0.2724(2) 0.4046(3) 0.0604(13) Uani 1 1 d . . . . .
H20A H 0.6826 0.2461 0.4474 0.091 Uiso 1 1 calc GR . . . .
H20B H 0.7257 0.2623 0.3976 0.091 Uiso 1 1 calc GR . . . .
H20C H 0.6536 0.2685 0.3481 0.091 Uiso 1 1 calc GR . . . .
C21 C 0.7451(2) 0.4891(2) 0.4805(4) 0.0657(13) Uani 1 1 d . . . . .
H21A H 0.7143 0.5179 0.4475 0.099 Uiso 1 1 calc GR . . . .
H21B H 0.7782 0.4894 0.4599 0.099 Uiso 1 1 calc GR . . . .
H21C H 0.7612 0.4989 0.5431 0.099 Uiso 1 1 calc GR . . . .
C22 C 0.48159(19) 0.4066(2) 0.3605(3) 0.0590(13) Uani 1 1 d . . . . .
C23 C 0.4748(2) 0.4659(2) 0.3416(4) 0.0666(14) Uani 1 1 d . . . . .
H23 H 0.4413 0.4840 0.2965 0.080 Uiso 1 1 calc R . . . .
C24 C 0.5266(2) 0.4941(2) 0.4015(3) 0.0594(12) Uani 1 1 d . . . . .
C25 C 0.4369(2) 0.3579(3) 0.3128(4) 0.087(2) Uani 1 1 d . . . . .
H25A H 0.4581 0.3282 0.2931 0.131 Uiso 1 1 calc GR . . . .
H25B H 0.4035 0.3741 0.2620 0.131 Uiso 1 1 calc GR . . . .
H25C H 0.4207 0.3402 0.3529 0.131 Uiso 1 1 calc GR . . . .
C26 C 0.5427(3) 0.5582(2) 0.4113(4) 0.0795(17) Uani 1 1 d . . . . .
H26A H 0.5509 0.5706 0.4714 0.119 Uiso 1 1 calc GR . . . .
H26B H 0.5088 0.5808 0.3701 0.119 Uiso 1 1 calc GR . . . .
H26C H 0.5790 0.5646 0.3988 0.119 Uiso 1 1 calc GR . . . .
C27 C 0.6176(2) 0.3633(2) 0.6975(4) 0.0680(14) Uani 1 1 d . . . . .
C28 C 0.6473(2) 0.4113(3) 0.7513(4) 0.0705(15) Uani 1 1 d . . . . .
H28 H 0.6582 0.4149 0.8126 0.085 Uiso 1 1 calc R . . . .
C29 C 0.6571(2) 0.4519(2) 0.6962(4) 0.0639(14) Uani 1 1 d . . . . .
C30 C 0.5962(3) 0.3084(3) 0.7291(5) 0.097(2) Uani 1 1 d . . . . .
H30A H 0.5519 0.3054 0.7001 0.146 Uiso 1 1 calc GR . . . .
H30B H 0.6082 0.3105 0.7928 0.146 Uiso 1 1 calc GR . . . .
H30C H 0.6148 0.2741 0.7148 0.146 Uiso 1 1 calc GR . . . .
C31 C 0.6871(3) 0.5122(3) 0.7165(4) 0.0850(18) Uani 1 1 d . . . . .
H31A H 0.6566 0.5422 0.6881 0.127 Uiso 1 1 calc GR . . . .
H31B H 0.7194 0.5144 0.6943 0.127 Uiso 1 1 calc GR . . . .
H31C H 0.7045 0.5186 0.7800 0.127 Uiso 1 1 calc GR . . . .
B1 B 0.6300(2) 0.4553(2) 0.5247(4) 0.0539(13) Uani 1 1 d . . . . .
H1A H 0.6481 0.5052 0.5337 0.065 Uiso 1 1 calc R . . . .
O1 O 0.7071(10) 0.1583(8) 0.7723(12) 0.212(7) Uani 0.5 1 d D U . . .
H1B H 0.6909 0.1757 0.7243 0.317 Uiso 0.5 1 d R . . . .
C32 C 0.7724(11) 0.1621(12) 0.802(2) 0.227(11) Uani 0.5 1 d D U . . .
H32A H 0.7889 0.1817 0.8592 0.341 Uiso 0.5 1 d R . . . .
H32B H 0.7828 0.1844 0.7597 0.341 Uiso 0.5 1 d R . . . .
H32C H 0.7898 0.1230 0.8080 0.341 Uiso 0.5 1 d R . . . .
O2 O 0.3321(14) 0.3283(17) 0.502(2) 0.179(8) Uani 0.242(9) 1 d D U . B 1
H2A H 0.3506 0.3351 0.5581 0.268 Uiso 0.242(9) 1 d R . . B 1
H2B H 0.3523 0.2998 0.4925 0.268 Uiso 0.242(9) 1 d R . . B 1
O3 O 0.2500(15) 0.3279(13) 0.533(2) 0.386(17) Uani 0.5 1 d . U . . .
H3A H 0.2782 0.3037 0.5289 0.578 Uiso 0.5 1 d DR . . . .
H3B H 0.2285 0.3443 0.4802 0.578 Uiso 0.5 1 d R . . . .
O4 O 0.4237(15) 0.1747(11) 0.596(2) 0.351(14) Uani 0.5 1 d . U . . .
H4A H 0.4173 0.2126 0.5808 0.526 Uiso 0.5 1 d R . . . .
H4B H 0.4634 0.1664 0.6133 0.526 Uiso 0.5 1 d R . . . .
O2A O 0.3466(13) 0.2681(16) 0.5281(19) 0.179(8) Uani 0.258(9) 1 d . . . B 2
H2AA H 0.3423 0.2617 0.5768 0.268 Uiso 0.258(9) 1 d R . . B 2
H2AB H 0.3830 0.2560 0.5380 0.268 Uiso 0.258(9) 1 d R . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.153(4) . ?
Fe1 N1 2.153(4) 2_655 ?
Fe1 N2 2.219(4) 2_655 ?
Fe1 N2 2.219(4) . ?
Fe1 N3 2.059(4) . ?
Fe1 N3 2.059(4) 2_655 ?
Fe2 N6 2.000(4) . ?
Fe2 N8 1.978(4) . ?
Fe2 N10 2.006(4) . ?
Fe2 C14 1.897(5) . ?
Fe2 C15 1.927(5) . ?
Fe2 C16 1.924(6) . ?
N1 C1 1.316(6) . ?
N1 C5 1.350(5) . ?
N2 C6 1.475(5) . ?
N2 C7 1.471(6) . ?
N2 C8 1.481(7) . ?
N3 C14 1.145(6) . ?
N4 C15 1.122(6) . ?
N5 C16 1.144(7) . ?
N6 N7 1.374(5) . ?
N6 C17 1.350(6) . ?
N7 C19 1.342(6) . ?
N7 B1 1.534(6) . ?
N8 N9 1.367(5) . ?
N8 C22 1.347(5) . ?
N9 C24 1.346(6) . ?
N9 B1 1.533(6) . ?
N10 N11 1.378(5) . ?
N10 C27 1.340(7) . ?
N11 C29 1.341(6) . ?
N11 B1 1.502(7) . ?
N12 C9 1.3900 . ?
N12 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 C8 1.494(5) . ?
C9 C12A 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13A 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12A 1.3900 . ?
C1 H1 0.9300 . ?
C1 C2 1.378(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(6) . ?
C5 C6 1.480(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.515(9) 2_655 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12A H12A 0.9300 . ?
C17 C18 1.378(6) . ?
C17 C20 1.488(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(6) . ?
C19 C21 1.475(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.365(7) . ?
C22 C25 1.505(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(7) . ?
C24 C26 1.485(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.392(7) . ?
C27 C30 1.501(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.361(8) . ?
C29 C31 1.505(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
B1 H1A 1.1900 . ?
O1 H1B 0.8198 . ?
O1 C32 1.416(10) . ?
C32 H32A 0.9606 . ?
C32 H32B 0.9599 . ?
C32 H32C 0.9600 . ?
O2 H2A 0.8501 . ?
O2 H2B 0.8500 . ?
O3 H3A 0.8813 . ?
O3 H3B 0.8917 . ?
O4 H4A 0.8841 . ?
O4 H4B 0.8804 . ?
O2A H2AA 0.8500 . ?
O2A H2AB 0.8499 . ?

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
N1 Fe1 N1 172.06(18) . 2_655 ?
N1 Fe1 N2 76.25(14) 2_655 2_655 ?
N1 Fe1 N2 76.25(14) . . ?
N1 Fe1 N2 97.65(14) 2_655 . ?
N1 Fe1 N2 97.65(14) . 2_655 ?
N2 Fe1 N2 81.77(19) . 2_655 ?
N3 Fe1 N1 94.06(14) 2_655 . ?
N3 Fe1 N1 94.06(14) . 2_655 ?
N3 Fe1 N1 91.39(14) 2_655 2_655 ?
N3 Fe1 N1 91.39(14) . . ?
N3 Fe1 N2 168.37(16) . 2_655 ?
N3 Fe1 N2 93.37(14) 2_655 2_655 ?
N3 Fe1 N2 93.37(14) . . ?
N3 Fe1 N2 168.37(16) 2_655 . ?
N3 Fe1 N3 93.3(2) . 2_655 ?
N6 Fe2 N10 91.44(15) . . ?
N8 Fe2 N6 86.64(15) . . ?
N8 Fe2 N10 90.39(15) . . ?
C14 Fe2 N6 94.89(17) . . ?
C14 Fe2 N8 96.68(16) . . ?
C14 Fe2 N10 170.76(19) . . ?
C14 Fe2 C15 83.67(19) . . ?
C14 Fe2 C16 83.2(2) . . ?
C15 Fe2 N6 91.05(18) . . ?
C15 Fe2 N8 177.69(18) . . ?
C15 Fe2 N10 89.50(18) . . ?
C16 Fe2 N6 177.21(19) . . ?
C16 Fe2 N8 91.6(2) . . ?
C16 Fe2 N10 90.73(19) . . ?
C16 Fe2 C15 90.7(2) . . ?
C1 N1 Fe1 126.9(3) . . ?
C1 N1 C5 118.2(4) . . ?
C5 N1 Fe1 114.4(3) . . ?
C6 N2 Fe1 105.7(3) . . ?
C6 N2 C8 110.0(4) . . ?
C7 N2 Fe1 105.0(3) . . ?
C7 N2 C6 111.1(4) . . ?
C7 N2 C8 112.8(4) . . ?
C8 N2 Fe1 112.0(3) . . ?
C14 N3 Fe1 176.9(4) . . ?
N7 N6 Fe2 117.2(3) . . ?
C17 N6 Fe2 136.4(3) . . ?
C17 N6 N7 106.4(3) . . ?
N6 N7 B1 118.5(4) . . ?
C19 N7 N6 110.2(3) . . ?
C19 N7 B1 131.1(4) . . ?
N9 N8 Fe2 117.2(2) . . ?
C22 N8 Fe2 136.2(3) . . ?
C22 N8 N9 106.6(4) . . ?
N8 N9 B1 119.2(3) . . ?
C24 N9 N8 109.9(3) . . ?
C24 N9 B1 130.3(4) . . ?
N11 N10 Fe2 117.5(3) . . ?
C27 N10 Fe2 135.5(4) . . ?
C27 N10 N11 106.6(4) . . ?
N10 N11 B1 118.1(4) . . ?
C29 N11 N10 109.3(4) . . ?
C29 N11 B1 132.6(4) . . ?
C9 N12 C13 120.0 . . ?
N12 C9 C10 120.0 . . ?
N12 C9 C8 119.7(4) . . ?
C10 C9 C8 120.3(4) . . ?
C12A C9 C10 120.0 . . ?
C12A C9 C8 119.7(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
N12 C13 H13A 120.0 . . ?
C12 C13 N12 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C12A 120.0 . . ?
C12A C13 H13 120.0 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(5) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C6 116.8(4) . . ?
C4 C5 C6 121.6(4) . . ?
N2 C6 C5 112.0(3) . . ?
N2 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C7 110.5(4) . 2_655 ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C7 C7 H7A 109.5 2_655 . ?
C7 C7 H7B 109.5 2_655 . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C9 116.6(4) . . ?
N2 C8 H8A 108.2 . . ?
N2 C8 H8B 108.2 . . ?
C9 C8 H8A 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C9 C12A C13 120.0 . . ?
C9 C12A H12A 120.0 . . ?
C13 C12A H12A 120.0 . . ?
N3 C14 Fe2 173.1(5) . . ?
N4 C15 Fe2 179.1(5) . . ?
N5 C16 Fe2 176.6(5) . . ?
N6 C17 C18 108.9(4) . . ?
N6 C17 C20 123.4(4) . . ?
C18 C17 C20 127.7(5) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 C17 107.5(4) . . ?
C19 C18 H18 126.2 . . ?
N7 C19 C18 107.1(4) . . ?
N7 C19 C21 122.5(4) . . ?
C18 C19 C21 130.3(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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 C23 109.2(4) . . ?
N8 C22 C25 123.8(4) . . ?
C23 C22 C25 127.0(4) . . ?
C22 C23 H23 126.3 . . ?
C22 C23 C24 107.4(4) . . ?
C24 C23 H23 126.3 . . ?
N9 C24 C23 106.9(4) . . ?
N9 C24 C26 123.2(4) . . ?
C23 C24 C26 129.8(5) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C27 C28 109.3(5) . . ?
N10 C27 C30 125.4(5) . . ?
C28 C27 C30 125.2(6) . . ?
C27 C28 H28 126.9 . . ?
C29 C28 C27 106.3(5) . . ?
C29 C28 H28 126.9 . . ?
N11 C29 C28 108.5(5) . . ?
N11 C29 C31 121.1(5) . . ?
C28 C29 C31 130.4(5) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 B1 H1A 110.5 . . ?
N9 B1 N7 106.9(4) . . ?
N9 B1 H1A 110.5 . . ?
N11 B1 N7 108.0(4) . . ?
N11 B1 N9 110.3(4) . . ?
N11 B1 H1A 110.5 . . ?
C32 O1 H1B 109.2 . . ?
O1 C32 H32A 109.2 . . ?
O1 C32 H32B 109.5 . . ?
O1 C32 H32C 109.8 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.4 . . ?
H32B C32 H32C 109.5 . . ?
H2A O2 H2B 104.5 . . ?
H3A O3 H3B 109.3 . . ?
H4A O4 H4B 109.8 . . ?
H2AA O2A H2AB 104.5 . . ?


# start Validation Reply Form
_vrf_PLAT260_Fe2Fe-290K          
;
PROBLEM: Large Average Ueq of Residue 
RESPONSE: The level B alert is caused by the disorder of the solvent
water molecules.
;
# start Validation Reply Form
_vrf_PLAT420_Fe2Fe-290K          
;
PROBLEM: D-H Without Acceptor 
RESPONSE: These level B alerts are related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power. These results are the best.
;
_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_Fe2Co-300K
_database_code_depnum_ccdc_archive 'CCDC 2052152'
loop_
_audit_author_name
_audit_author_address
'Xin-Hua Zhao'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H73 B2 Co Fe2 N23, 2[CH3OH,H2O]'
_chemical_formula_sum            'C65 H85 B2 Co Fe2 N23 O4'
_chemical_formula_weight         1444.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   23.122(3)
_cell_length_b                   22.592(3)
_cell_length_c                   15.524(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.872(4)
_cell_angle_gamma                90
_cell_volume                     7577.2(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7047
_cell_measurement_temperature    299.99
_cell_measurement_theta_max      24.765
_cell_measurement_theta_min      2.609
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1219 before and 0.0645 after correction. The Ratio of minimum to maximum transmission is 0.8360. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24213
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.926
_diffrn_reflns_theta_max         24.926
_diffrn_reflns_theta_min         2.609
_diffrn_ambient_temperature      299.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4431
_reflns_number_total             6495
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6495
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1303P)²+5.5173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2128
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N12, C1A}
3. Restrained distances
 N2-C8
 1.5 with sigma of 0.001
4. Rigid bond restraints
 N12, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N2, C7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N2, C8
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
N12 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
N2 \\sim C7: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
N2 \\sim C8: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N12) = Uanis(C1A)
6. Others
 Fixed Sof: N12(0.5) H13(0.5) H13A(0.5) C1A(0.5) H1A(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
7.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C13(H13A), C12(H12), C11(H11), C10(H10), C1(H1), C1A(H1A), C2(H2),
 C3(H3), C4(H4), C18(H18), C23(H23), C28(H28)
7.c Fitted hexagon refined as free rotating group:
 N12(C13,C12,C11,C10,C9)
7.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.5000 0.17356(3) 0.2500 0.0487(3) Uani 1 2 d S T P . .
Fe1 Fe 0.58126(2) 0.32678(3) 0.50385(4) 0.0511(2) Uani 1 1 d . . . . .
N1 N 0.41402(17) 0.16871(15) 0.2692(3) 0.0575(9) Uani 1 1 d . . . . .
N2 N 0.45302(19) 0.10200(17) 0.1626(3) 0.0718(11) Uani 1 1 d D U . . .
N3 N 0.53573(14) 0.23573(16) 0.3497(2) 0.0550(9) Uani 1 1 d . . . . .
N4 N 0.4653(2) 0.2828(3) 0.5377(4) 0.1018(16) Uani 1 1 d . . . . .
N5 N 0.6558(2) 0.2200(2) 0.6075(3) 0.0863(13) Uani 1 1 d . . . . .
N6 N 0.53539(14) 0.39593(15) 0.4353(2) 0.0558(9) Uani 1 1 d . . . . .
N7 N 0.56333(14) 0.45036(15) 0.4573(2) 0.0521(8) Uani 1 1 d . . . . .
N8 N 0.65386(14) 0.35623(14) 0.4731(2) 0.0492(8) Uani 1 1 d . . . . .
N9 N 0.67034(14) 0.41423(14) 0.4917(2) 0.0482(8) Uani 1 1 d . . . . .
N10 N 0.60959(16) 0.37444(15) 0.6223(2) 0.0578(9) Uani 1 1 d . . . . .
N11 N 0.63324(15) 0.42989(15) 0.6197(2) 0.0558(9) Uani 1 1 d . . . . .
N12 N 0.4345(4) -0.0088(4) 0.0165(5) 0.228(4) Uani 0.5 1 d G U P A 8
C13 C 0.3985(4) -0.0433(3) -0.0574(7) 0.228(5) Uani 1 1 d G U . . .
H13 H 0.3989 -0.0843 -0.0519 0.274 Uiso 0.5 1 calc R U P A 8
H13A H 0.3989 -0.0843 -0.0519 0.274 Uiso 0.5 1 calc R U P A 9
C12 C 0.3621(3) -0.0165(4) -0.1393(6) 0.248(6) Uani 1 1 d G U . . .
H12 H 0.3380 -0.0395 -0.1887 0.298 Uiso 1 1 calc R U . . .
C11 C 0.3616(3) 0.0448(4) -0.1474(5) 0.228(5) Uani 1 1 d G U . . .
H11 H 0.3372 0.0628 -0.2022 0.274 Uiso 1 1 calc R U . . .
C10 C 0.3975(4) 0.0793(3) -0.0736(6) 0.190(4) Uani 1 1 d G U . . .
H10 H 0.3971 0.1203 -0.0790 0.228 Uiso 1 1 calc R U . . .
C9 C 0.4339(3) 0.0525(3) 0.0084(5) 0.180(4) Uani 1 1 d G U . . .
C1 C 0.3993(2) 0.1939(2) 0.3348(3) 0.0693(13) Uani 1 1 d . . . . .
H1 H 0.4305 0.2129 0.3821 0.083 Uiso 1 1 calc R U . . .
C1A C 0.4345(4) -0.0088(4) 0.0165(5) 0.228(4) Uani 0.5 1 d . . P A 9
H1A H 0.4589 -0.0268 0.0713 0.273 Uiso 0.5 1 calc R U P A 9
C2 C 0.3408(3) 0.1938(3) 0.3378(4) 0.0892(16) Uani 1 1 d . . . . .
H2 H 0.3327 0.2118 0.3861 0.107 Uiso 1 1 calc R U . . .
C3 C 0.2941(3) 0.1664(3) 0.2670(5) 0.100(2) Uani 1 1 d . . . . .
H3 H 0.2536 0.1664 0.2658 0.120 Uiso 1 1 calc R U . . .
C4 C 0.3085(2) 0.1395(2) 0.1999(4) 0.0827(16) Uani 1 1 d . . . . .
H4 H 0.2781 0.1197 0.1527 0.099 Uiso 1 1 calc R U . . .
C5 C 0.3684(2) 0.14149(19) 0.2012(3) 0.0627(12) Uani 1 1 d . . . . .
C6 C 0.3866(2) 0.1172(2) 0.1267(4) 0.0774(15) Uani 1 1 d . . . . .
H6A H 0.3785 0.1462 0.0777 0.093 Uiso 1 1 calc R U . . .
H6B H 0.3623 0.0821 0.1014 0.093 Uiso 1 1 calc R U . . .
C7 C 0.4662(3) 0.0477(2) 0.2182(5) 0.107(2) Uani 1 1 d . U . . .
H7A H 0.4578 0.0134 0.1782 0.129 Uiso 1 1 calc R U . . .
H7B H 0.4397 0.0458 0.2546 0.129 Uiso 1 1 calc R U . . .
C8 C 0.4744(4) 0.0949(4) 0.0827(4) 0.153(3) Uani 1 1 d D U . . .
H8A H 0.5166 0.0802 0.1053 0.184 Uiso 1 1 calc R U . . .
H8B H 0.4746 0.1333 0.0550 0.184 Uiso 1 1 calc R U . . .
C14 C 0.55353(17) 0.27247(19) 0.4037(3) 0.0517(10) Uani 1 1 d . . . . .
C15 C 0.5094(2) 0.2997(2) 0.5277(3) 0.0696(12) Uani 1 1 d . . . . .
C16 C 0.6283(2) 0.2598(2) 0.5702(3) 0.0573(11) Uani 1 1 d . . . . .
C17 C 0.48091(18) 0.4057(2) 0.3641(3) 0.0584(11) Uani 1 1 d . . . . .
C18 C 0.4751(2) 0.4647(2) 0.3448(3) 0.0646(12) Uani 1 1 d . . . . .
H18 H 0.4418 0.4831 0.3002 0.078 Uiso 1 1 calc R U . . .
C19 C 0.52703(19) 0.49212(19) 0.4026(3) 0.0561(10) Uani 1 1 d . . . . .
C20 C 0.4360(2) 0.3571(2) 0.3180(4) 0.0875(17) Uani 1 1 d . . . . .
H20A H 0.4524 0.3339 0.2803 0.131 Uiso 1 1 calc R U . . .
H20B H 0.3972 0.3742 0.2803 0.131 Uiso 1 1 calc R U . . .
H20C H 0.4297 0.3323 0.3641 0.131 Uiso 1 1 calc R U . . .
C21 C 0.5434(2) 0.5562(2) 0.4111(4) 0.0731(13) Uani 1 1 d . . . . .
H21A H 0.5410 0.5714 0.4675 0.110 Uiso 1 1 calc R U . . .
H21B H 0.5150 0.5773 0.3598 0.110 Uiso 1 1 calc R U . . .
H21C H 0.5848 0.5610 0.4116 0.110 Uiso 1 1 calc R U . . .
C22 C 0.69333(17) 0.33317(18) 0.4357(3) 0.0492(10) Uani 1 1 d . . . . .
C23 C 0.73518(18) 0.37582(19) 0.4328(3) 0.0559(11) Uani 1 1 d . . . . .
H23 H 0.7677 0.3712 0.4114 0.067 Uiso 1 1 calc R U . . .
C24 C 0.71933(17) 0.42665(18) 0.4680(3) 0.0522(10) Uani 1 1 d . . . . .
C25 C 0.68915(18) 0.2709(2) 0.4021(3) 0.0603(11) Uani 1 1 d . . . . .
H25A H 0.6849 0.2446 0.4481 0.090 Uiso 1 1 calc R U . . .
H25B H 0.7260 0.2611 0.3902 0.090 Uiso 1 1 calc R U . . .
H25C H 0.6538 0.2669 0.3463 0.090 Uiso 1 1 calc R U . . .
C26 C 0.7495(2) 0.4859(2) 0.4835(3) 0.0695(13) Uani 1 1 d . . . . .
H26A H 0.7195 0.5156 0.4529 0.104 Uiso 1 1 calc R U . . .
H26B H 0.7823 0.4863 0.4591 0.104 Uiso 1 1 calc R U . . .
H26C H 0.7662 0.4942 0.5484 0.104 Uiso 1 1 calc R U . . .
C27 C 0.6179(2) 0.3631(2) 0.7103(3) 0.0636(12) Uani 1 1 d . . . . .
C28 C 0.6483(2) 0.4115(2) 0.7633(3) 0.0705(13) Uani 1 1 d . . . . .
H28 H 0.6599 0.4154 0.8269 0.085 Uiso 1 1 calc R U . . .
C29 C 0.65768(19) 0.4517(2) 0.7048(3) 0.0640(12) Uani 1 1 d . . . . .
C30 C 0.5968(3) 0.3080(3) 0.7433(4) 0.0914(17) Uani 1 1 d . . . . .
H30A H 0.5752 0.2833 0.6915 0.137 Uiso 1 1 calc R U . . .
H30B H 0.5695 0.3182 0.7753 0.137 Uiso 1 1 calc R U . . .
H30C H 0.6320 0.2871 0.7843 0.137 Uiso 1 1 calc R U . . .
C31 C 0.6886(2) 0.5103(2) 0.7249(4) 0.0842(16) Uani 1 1 d . . . . .
H31A H 0.7320 0.5056 0.7366 0.126 Uiso 1 1 calc R U . . .
H31B H 0.6830 0.5273 0.7781 0.126 Uiso 1 1 calc R U . . .
H31C H 0.6708 0.5361 0.6729 0.126 Uiso 1 1 calc R U . . .
B1 B 0.6305(2) 0.4542(2) 0.5272(3) 0.0546(12) Uani 1 1 d . . . . .
H1B H 0.6495(15) 0.5001(16) 0.531(2) 0.037(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.116(4) . ?
Co1 N1 2.116(4) 2_655 ?
Co1 N2 2.141(4) 2_655 ?
Co1 N2 2.141(4) . ?
Co1 N3 2.034(4) 2_655 ?
Co1 N3 2.034(4) . ?
Fe1 N6 1.974(3) . ?
Fe1 N8 2.015(3) . ?
Fe1 N10 2.028(3) . ?
Fe1 C14 1.904(4) . ?
Fe1 C15 1.927(5) . ?
Fe1 C16 1.933(5) . ?
N1 C1 1.313(6) . ?
N1 C5 1.347(5) . ?
N2 C6 1.476(6) . ?
N2 C7 1.468(7) . ?
N2 C8 1.4985(10) . ?
N3 C14 1.147(5) . ?
N4 C15 1.149(6) . ?
N5 C16 1.133(6) . ?
N6 N7 1.374(5) . ?
N6 C17 1.365(5) . ?
N7 C19 1.345(5) . ?
N7 B1 1.548(5) . ?
N8 N9 1.366(4) . ?
N8 C22 1.349(5) . ?
N9 C24 1.339(5) . ?
N9 B1 1.527(6) . ?
N10 N11 1.373(5) . ?
N10 C27 1.335(5) . ?
N11 C29 1.332(5) . ?
N11 B1 1.518(6) . ?
N12 C13 1.3900 . ?
N12 C9 1.3900 . ?
C13 H13 0.9300 . ?
C13 H13A 0.9300 . ?
C13 C12 1.3900 . ?
C13 C1A 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 C1A 1.3900 . ?
C9 C8 1.535(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(7) . ?
C1A H1A 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.383(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.346(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(7) . ?
C5 C6 1.470(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.523(11) 2_655 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 C18 1.364(6) . ?
C17 C20 1.504(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(6) . ?
C19 C21 1.489(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.378(6) . ?
C22 C25 1.492(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(6) . ?
C24 C26 1.490(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.398(7) . ?
C27 C30 1.493(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.355(7) . ?
C29 C31 1.485(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
B1 H1B 1.12(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
N1 Co1 N1 174.07(19) . 2_655 ?
N1 Co1 N2 99.29(15) 2_655 . ?
N1 Co1 N2 99.29(15) . 2_655 ?
N1 Co1 N2 76.14(16) . . ?
N1 Co1 N2 76.14(16) 2_655 2_655 ?
N2 Co1 N2 82.0(2) . 2_655 ?
N3 Co1 N1 89.75(13) . 2_655 ?
N3 Co1 N1 94.35(14) . . ?
N3 Co1 N1 94.35(14) 2_655 2_655 ?
N3 Co1 N1 89.75(13) 2_655 . ?
N3 Co1 N2 168.59(16) . . ?
N3 Co1 N2 168.59(16) 2_655 2_655 ?
N3 Co1 N2 93.57(15) 2_655 . ?
N3 Co1 N2 93.57(15) . 2_655 ?
N3 Co1 N3 92.7(2) . 2_655 ?
N6 Fe1 N8 86.78(14) . . ?
N6 Fe1 N10 90.39(14) . . ?
N8 Fe1 N10 90.70(14) . . ?
C14 Fe1 N6 96.29(15) . . ?
C14 Fe1 N8 94.92(15) . . ?
C14 Fe1 N10 171.49(17) . . ?
C14 Fe1 C15 83.69(19) . . ?
C14 Fe1 C16 83.85(17) . . ?
C15 Fe1 N6 91.14(18) . . ?
C15 Fe1 N8 177.37(17) . . ?
C15 Fe1 N10 90.93(18) . . ?
C15 Fe1 C16 90.6(2) . . ?
C16 Fe1 N6 178.30(17) . . ?
C16 Fe1 N8 91.52(16) . . ?
C16 Fe1 N10 89.63(16) . . ?
C1 N1 Co1 127.1(3) . . ?
C1 N1 C5 117.4(4) . . ?
C5 N1 Co1 115.2(3) . . ?
C6 N2 Co1 106.7(3) . . ?
C6 N2 C8 108.7(5) . . ?
C7 N2 Co1 107.8(3) . . ?
C7 N2 C6 112.7(5) . . ?
C7 N2 C8 109.7(5) . . ?
C8 N2 Co1 111.3(4) . . ?
C14 N3 Co1 176.7(3) . . ?
N7 N6 Fe1 117.3(2) . . ?
C17 N6 Fe1 136.7(3) . . ?
C17 N6 N7 105.9(3) . . ?
N6 N7 B1 119.4(3) . . ?
C19 N7 N6 109.8(3) . . ?
C19 N7 B1 130.4(4) . . ?
N9 N8 Fe1 117.4(2) . . ?
C22 N8 Fe1 136.3(3) . . ?
C22 N8 N9 106.3(3) . . ?
N8 N9 B1 119.0(3) . . ?
C24 N9 N8 110.0(3) . . ?
C24 N9 B1 130.8(4) . . ?
N11 N10 Fe1 117.5(3) . . ?
C27 N10 Fe1 135.1(3) . . ?
C27 N10 N11 106.9(4) . . ?
N10 N11 B1 118.4(3) . . ?
C29 N11 N10 110.0(4) . . ?
C29 N11 B1 131.6(4) . . ?
C13 N12 C9 120.0 . . ?
N12 C13 H13 120.0 . . ?
C12 C13 N12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C1A C13 H13A 120.0 . . ?
C1A C13 C12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
N12 C9 C8 124.8(6) . . ?
C10 C9 N12 120.0 . . ?
C10 C9 C1A 120.0 . . ?
C10 C9 C8 115.1(6) . . ?
C1A C9 C8 124.8(6) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(5) . . ?
C2 C1 H1 118.1 . . ?
C13 C1A C9 120.0 . . ?
C13 C1A H1A 120.0 . . ?
C9 C1A H1A 120.0 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(6) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.9(5) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 123.0(4) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 N2 110.0(4) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C7 109.3(5) . 2_655 ?
N2 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C7 C7 H7A 109.8 2_655 . ?
C7 C7 H7B 109.8 2_655 . ?
H7A C7 H7B 108.3 . . ?
N2 C8 C9 113.3(6) . . ?
N2 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N3 C14 Fe1 172.9(4) . . ?
N4 C15 Fe1 176.8(5) . . ?
N5 C16 Fe1 178.6(4) . . ?
N6 C17 C20 123.3(4) . . ?
C18 C17 N6 109.0(4) . . ?
C18 C17 C20 127.7(4) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 C17 107.7(4) . . ?
C19 C18 H18 126.1 . . ?
N7 C19 C18 107.6(4) . . ?
N7 C19 C21 122.9(4) . . ?
C18 C19 C21 129.4(4) . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 C23 109.6(3) . . ?
N8 C22 C25 123.1(4) . . ?
C23 C22 C25 127.4(4) . . ?
C22 C23 H23 126.8 . . ?
C24 C23 C22 106.3(4) . . ?
C24 C23 H23 126.8 . . ?
N9 C24 C23 107.7(4) . . ?
N9 C24 C26 122.5(4) . . ?
C23 C24 C26 129.7(4) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C27 C28 108.1(4) . . ?
N10 C27 C30 124.4(4) . . ?
C28 C27 C30 127.5(4) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 C27 107.3(4) . . ?
C29 C28 H28 126.4 . . ?
N11 C29 C28 107.7(4) . . ?
N11 C29 C31 122.7(5) . . ?
C28 C29 C31 129.6(4) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 B1 H1B 111.4(17) . . ?
N9 B1 N7 107.3(3) . . ?
N9 B1 H1B 106.8(18) . . ?
N11 B1 N7 109.6(4) . . ?
N11 B1 N9 107.5(3) . . ?
N11 B1 H1B 113.9(17) . . ?

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 N1 C1 C2 173.1(4) . . . . ?
Co1 N1 C5 C4 -174.1(4) . . . . ?
Co1 N1 C5 C6 2.6(5) . . . . ?
Co1 N2 C6 C5 -43.2(5) . . . . ?
Co1 N2 C7 C7 -40.5(8) . . . 2_655 ?
Co1 N2 C8 C9 -169.0(5) . . . . ?
Fe1 N6 N7 C19 178.1(3) . . . . ?
Fe1 N6 N7 B1 5.4(5) . . . . ?
Fe1 N6 C17 C18 -177.9(3) . . . . ?
Fe1 N6 C17 C20 2.8(7) . . . . ?
Fe1 N8 N9 C24 179.6(2) . . . . ?
Fe1 N8 N9 B1 -4.6(4) . . . . ?
Fe1 N8 C22 C23 -179.4(3) . . . . ?
Fe1 N8 C22 C25 1.7(6) . . . . ?
Fe1 N10 N11 C29 -171.1(3) . . . . ?
Fe1 N10 N11 B1 6.2(4) . . . . ?
Fe1 N10 C27 C28 170.2(3) . . . . ?
Fe1 N10 C27 C30 -10.7(7) . . . . ?
N1 C1 C2 C3 -0.9(9) . . . . ?
N1 C5 C6 N2 27.8(6) . . . . ?
N6 N7 C19 C18 0.1(5) . . . . ?
N6 N7 C19 C21 178.1(4) . . . . ?
N6 N7 B1 N9 55.2(5) . . . . ?
N6 N7 B1 N11 -61.2(5) . . . . ?
N6 C17 C18 C19 1.5(5) . . . . ?
N7 N6 C17 C18 -1.4(5) . . . . ?
N7 N6 C17 C20 179.3(4) . . . . ?
N8 N9 C24 C23 0.3(4) . . . . ?
N8 N9 C24 C26 -177.6(3) . . . . ?
N8 N9 B1 N7 -54.9(5) . . . . ?
N8 N9 B1 N11 63.0(4) . . . . ?
N8 C22 C23 C24 -1.3(4) . . . . ?
N9 N8 C22 C23 1.5(4) . . . . ?
N9 N8 C22 C25 -177.4(3) . . . . ?
N10 N11 C29 C28 -2.0(5) . . . . ?
N10 N11 C29 C31 178.1(4) . . . . ?
N10 N11 B1 N7 52.8(4) . . . . ?
N10 N11 B1 N9 -63.5(4) . . . . ?
N10 C27 C28 C29 0.1(5) . . . . ?
N11 N10 C27 C28 -1.3(4) . . . . ?
N11 N10 C27 C30 177.8(4) . . . . ?
N12 C13 C12 C11 0.0 . . . . ?
N12 C9 C8 N2 -74.7(8) . . . . ?
C13 N12 C9 C10 0.0 . . . . ?
C13 N12 C9 C8 -176.1(7) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C13 C1A C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 N12 0.0 . . . . ?
C11 C10 C9 C1A 0.0 . . . . ?
C11 C10 C9 C8 176.5(6) . . . . ?
C10 C9 C1A C13 0.0 . . . . ?
C10 C9 C8 N2 109.0(7) . . . . ?
C9 N12 C13 C12 0.0 . . . . ?
C1 N1 C5 C4 -0.3(6) . . . . ?
C1 N1 C5 C6 176.5(4) . . . . ?
C1 C2 C3 C4 1.9(9) . . . . ?
C1A C13 C12 C11 0.0 . . . . ?
C1A C9 C8 N2 -74.7(8) . . . . ?
C2 C3 C4 C5 -2.1(9) . . . . ?
C3 C4 C5 N1 1.4(8) . . . . ?
C3 C4 C5 C6 -175.2(5) . . . . ?
C4 C5 C6 N2 -155.5(5) . . . . ?
C5 N1 C1 C2 0.1(7) . . . . ?
C6 N2 C7 C7 -158.0(7) . . . 2_655 ?
C6 N2 C8 C9 -51.7(8) . . . . ?
C7 N2 C6 C5 74.9(5) . . . . ?
C7 N2 C8 C9 71.9(7) . . . . ?
C8 N2 C6 C5 -163.3(5) . . . . ?
C8 N2 C7 C7 80.8(8) . . . 2_655 ?
C8 C9 C1A C13 -176.1(7) . . . . ?
C17 N6 N7 C19 0.8(4) . . . . ?
C17 N6 N7 B1 -171.9(4) . . . . ?
C17 C18 C19 N7 -1.0(5) . . . . ?
C17 C18 C19 C21 -178.8(4) . . . . ?
C19 N7 B1 N9 -115.7(4) . . . . ?
C19 N7 B1 N11 127.9(4) . . . . ?
C20 C17 C18 C19 -179.2(5) . . . . ?
C22 N8 N9 C24 -1.1(4) . . . . ?
C22 N8 N9 B1 174.8(3) . . . . ?
C22 C23 C24 N9 0.6(4) . . . . ?
C22 C23 C24 C26 178.2(4) . . . . ?
C24 N9 B1 N7 120.0(4) . . . . ?
C24 N9 B1 N11 -122.2(4) . . . . ?
C25 C22 C23 C24 177.5(4) . . . . ?
C27 N10 N11 C29 2.1(4) . . . . ?
C27 N10 N11 B1 179.4(3) . . . . ?
C27 C28 C29 N11 1.2(5) . . . . ?
C27 C28 C29 C31 -179.0(5) . . . . ?
C29 N11 B1 N7 -130.6(4) . . . . ?
C29 N11 B1 N9 113.2(5) . . . . ?
C30 C27 C28 C29 -179.0(5) . . . . ?
B1 N7 C19 C18 171.7(4) . . . . ?
B1 N7 C19 C21 -10.3(7) . . . . ?
B1 N9 C24 C23 -174.9(4) . . . . ?
B1 N9 C24 C26 7.2(6) . . . . ?
B1 N11 C29 C28 -178.9(4) . . . . ?
B1 N11 C29 C31 1.3(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 248 electrons were
found in a volume of 1890 A^3 in 1 void per unit cell.
This is consistent with the presence of 
[CH3OH,H2O] per Asymmetric Unit 
which account for 224 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.486 0.250 -0.236 945.1 123.7 '4 CH3OH,2HO'
2 -0.473 0.750 0.277 945.1 123.7 '4 CH3OH,2HO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

# start Validation Reply Form
_vrf_PLAT230_Fe2Co-300K          
;
PROBLEM: Hirshfeld Test Diff for N2--C8 
RESPONSE: The level B alert is due to the relatively high
collection temperature (300 K), which leads to disorder of
atom C8, but this is the best way to model this structure.
;
_olex2_submission_special_instructions 'No special instructions were received'
