# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_test_1_a
_database_code_depnum_ccdc_archive 'CCDC 2252523'
loop_
_audit_author_name
_audit_author_address
'sujit kamilya'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-03-29 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT234_test_1_a            
;
PROBLEM: Large Hirshfeld Difference C34      --C35      .       0.32 Ang.
RESPONSE: The anisotropic displacement parameter for both C34 and C35 is slightly higher but this does not indicate any wrong atom assignment.
;
_vrf_PLAT220_test_1_a            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: The anisotropic displacement parameter for both C34 and C35 is slightly higher but this does not indicate any wrong atom assignment.
;
_vrf_PLAT242_test_1_a            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C34 Check
RESPONSE: The anisotropic displacement parameter for both C34 and C35 is slightly higher but this does not indicate any wrong atom assignment.
;
# Added during the CSD deposition process: Wednesday 29 March 2023 12:56 PM
# end Validation Reply Form

_audit_creation_date             2021-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C74 H82 B2 Fe4 N38 O4, 2(C15 H13 B Fe N11), 4(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C108 H128 B4 Fe6 N60 O10'
_chemical_formula_weight         2805.04
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9811(5)
_cell_length_b                   14.8759(6)
_cell_length_c                   18.5704(8)
_cell_angle_alpha                87.675(4)
_cell_angle_beta                 78.345(3)
_cell_angle_gamma                79.489(3)
_cell_volume                     3187.1(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3846
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.7
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_unetI/netI     0.1757
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38481
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.594
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.906
_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                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7812
_reflns_number_total             17770
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.287
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         17770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1985
_refine_ls_R_factor_gt           0.0859
_refine_ls_restrained_S_all      0.997
_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)+(0.1220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2638
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O4(H4A,H4B)
2.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C23(H23A,H23B), C25(H25A,H25B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C43(H43), N11(H11), C42(H42), C49(H49), C9(H9), C13(H13), C5(H5),
 C12(H12), C50(H50), C47(H47), C32(H32), C21(H21), C33(H33), C17(H17), C16(H16),
  C27(H27), C22(H22), C45(H45), C14(H14), C51(H51), C4(H4), C6(H6), C10(H10),
 C41(H41), C7(H7), C48(H48), C46(H46), C11(H11A), C44(H44), N30(H30), C15(H15),
 C52(H52), C28(H28)
2.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C35(H35A,H35B,H35C), C24(H24A,H24B,H24C), C37(H37A,H37B,
 H37C), C26(H26A,H26B,H26C), C55(H55A,H55B,H55C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30079(7) 0.70620(5) 0.49703(4) 0.02270(19) Uani 1 1 d . . . . .
Fe2 Fe 0.36535(7) 0.45874(5) 0.68372(4) 0.0237(2) Uani 1 1 d . . . . .
Fe3 Fe 0.52198(7) 0.06016(6) 0.17518(5) 0.0282(2) Uani 1 1 d . . . . .
O1 O 0.1052(4) 0.2965(3) 0.8175(2) 0.0459(12) Uani 1 1 d . . . . .
N22 N 0.2978(5) 0.1291(4) 0.2861(3) 0.0468(15) Uani 1 1 d . . . . .
O2 O 0.3577(4) 0.5673(3) 0.9116(2) 0.0484(12) Uani 1 1 d . . . . .
N21 N 0.4154(5) 0.1949(4) 0.0682(3) 0.0485(15) Uani 1 1 d . . . . .
N1 N 0.3468(4) 0.5547(3) 0.6104(2) 0.0235(10) Uani 1 1 d . . . . .
N4 N 0.2659(4) 0.8007(3) 0.4248(2) 0.0252(10) Uani 1 1 d . . . . .
N8 N 0.3926(4) 0.7861(3) 0.5328(2) 0.0230(10) Uani 1 1 d . . . . .
N6 N 0.1639(4) 0.7681(3) 0.5655(2) 0.0271(10) Uani 1 1 d . . . . .
N29 N 0.8982(4) 0.0058(3) 0.2087(3) 0.0320(11) Uani 1 1 d . . . . .
C2 C 0.2125(5) 0.6263(4) 0.4638(3) 0.0269(12) Uani 1 1 d . . . . .
N5 N 0.2405(4) 0.8899(3) 0.4462(2) 0.0268(10) Uani 1 1 d . . . . .
N7 N 0.1447(4) 0.8612(3) 0.5738(2) 0.0283(11) Uani 1 1 d . . . . .
N24 N 0.7020(4) -0.0416(3) 0.2482(2) 0.0262(10) Uani 1 1 d . . . . .
N23 N 0.5894(4) -0.0332(3) 0.2416(3) 0.0291(11) Uani 1 1 d . . . . .
N27 N 0.6018(4) 0.1478(3) 0.2126(3) 0.0290(11) Uani 1 1 d . . . . .
N28 N 0.7129(4) 0.1217(3) 0.2250(3) 0.0282(11) Uani 1 1 d . . . . .
N25 N 0.6615(4) 0.0248(3) 0.1009(3) 0.0303(11) Uani 1 1 d . . . . .
N18 N 0.4774(4) 0.5169(3) 0.7212(3) 0.0286(11) Uani 1 1 d . . . . .
N13 N 0.0860(4) 0.3419(3) 0.6681(3) 0.0307(11) Uani 1 1 d . . . . .
N14 N 0.3822(4) 0.3626(3) 0.7588(2) 0.0263(10) Uani 1 1 d . . . . .
N16 N 0.2415(4) 0.5318(3) 0.7549(2) 0.0280(11) Uani 1 1 d . . . . .
N15 N 0.3329(4) 0.2693(3) 0.8512(3) 0.0317(11) Uani 1 1 d . . . . .
N12 N 0.2473(4) 0.3991(3) 0.6546(2) 0.0258(10) Uani 1 1 d . . . . .
C38 C 0.4404(6) -0.0275(4) 0.1452(3) 0.0329(14) Uani 1 1 d . . . . .
N26 N 0.7669(4) 0.0119(3) 0.1210(3) 0.0312(11) Uani 1 1 d . . . . .
N2 N 0.1602(5) 0.5778(4) 0.4444(3) 0.0394(13) Uani 1 1 d . . . . .
N9 N 0.3498(4) 0.8764(3) 0.5472(2) 0.0285(11) Uani 1 1 d . . . . .
N10 N 0.1943(5) 1.0162(3) 0.5359(3) 0.0353(12) Uani 1 1 d . . . . .
C1 C 0.3331(5) 0.6125(4) 0.5677(3) 0.0221(11) Uani 1 1 d . . . . .
N20 N 0.3892(5) -0.0798(4) 0.1303(3) 0.0367(12) Uani 1 1 d . . . . .
N19 N 0.5671(5) 0.5625(3) 0.8019(3) 0.0347(12) Uani 1 1 d . . . . .
N17 N 0.1466(5) 0.6036(4) 0.8560(3) 0.0413(13) Uani 1 1 d . . . . .
C8 C 0.0050(6) 0.8089(5) 0.6517(3) 0.0382(15) Uani 1 1 d . . . . .
H8 H -0.060134 0.805700 0.688026 0.046 Uiso 1 1 calc R U . . .
C43 C 0.7241(5) -0.1061(4) 0.2987(3) 0.0312(13) Uani 1 1 d . . . . .
H43 H 0.794453 -0.124175 0.313517 0.037 Uiso 1 1 calc R U . . .
N11 N 0.0826(6) 1.0599(4) 0.5400(4) 0.0647(19) Uani 1 1 d . . . . .
H11 H 0.022303 1.034522 0.547155 0.078 Uiso 1 1 calc R U . . .
O3 O 0.2947(5) -0.2417(4) 0.1383(4) 0.0754(18) Uani 1 1 d . . . . .
H3 H 0.326917 -0.197467 0.137463 0.113 Uiso 1 1 calc R U . . .
C42 C 0.6241(6) -0.1409(4) 0.3247(3) 0.0347(14) Uani 1 1 d . . . . .
H42 H 0.613588 -0.186074 0.360258 0.042 Uiso 1 1 calc R U . . .
C49 C 0.7381(6) 0.1895(4) 0.2616(3) 0.0324(14) Uani 1 1 d . . . . .
H49 H 0.807527 0.188510 0.276996 0.039 Uiso 1 1 calc R U . . .
C9 C 0.0485(5) 0.8853(5) 0.6264(3) 0.0342(14) Uani 1 1 d . . . . .
H9 H 0.017085 0.944613 0.642614 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4553(5) 0.1466(4) 0.1085(4) 0.0347(14) Uani 1 1 d . . . . .
C13 C 0.2641(6) 1.0791(4) 0.5273(4) 0.0377(15) Uani 1 1 d . . . . .
H13 H 0.343862 1.067804 0.524167 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2462(6) 0.8898(4) 0.3263(3) 0.0350(14) Uani 1 1 d . . . . .
H5 H 0.244208 0.908648 0.278135 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4237(6) 0.9110(4) 0.5792(3) 0.0364(14) Uani 1 1 d . . . . .
H12 H 0.413490 0.971011 0.595019 0.044 Uiso 1 1 calc R U . . .
C50 C 0.9553(6) -0.0796(4) 0.2108(4) 0.0453(18) Uani 1 1 d . . . . .
H50 H 0.923232 -0.132395 0.218774 0.054 Uiso 1 1 calc R U . . .
C47 C 0.5629(6) 0.2317(4) 0.2421(3) 0.0324(13) Uani 1 1 d . . . . .
H47 H 0.489804 0.265903 0.241881 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5882(5) 0.5218(4) 0.6872(3) 0.0310(13) Uani 1 1 d . . . . .
H32 H 0.620511 0.508219 0.638141 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4745(5) 0.3350(4) 0.7926(3) 0.0295(13) Uani 1 1 d . . . . .
H21 H 0.546217 0.353005 0.779088 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6439(6) 0.5502(4) 0.7375(4) 0.0371(15) Uani 1 1 d . . . . .
H33 H 0.720235 0.559331 0.728793 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1058(5) 0.3777(4) 0.5994(3) 0.0314(13) Uani 1 1 d . . . . .
H17 H 0.060253 0.377896 0.564308 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2037(5) 0.4130(4) 0.5913(3) 0.0317(13) Uani 1 1 d . . . . .
H16 H 0.236684 0.442160 0.549275 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2507(5) 0.5610(4) 0.8205(3) 0.0332(14) Uani 1 1 d . . . . .
C31 C 0.4648(5) 0.5415(4) 0.7917(3) 0.0305(13) Uani 1 1 d . . . . .
C27 C 0.1277(6) 0.5599(4) 0.7505(3) 0.0350(14) Uani 1 1 d . . . . .
H27 H 0.096068 0.550149 0.710296 0.042 Uiso 1 1 calc R U . . .
C19 C 0.1852(5) 0.3240(4) 0.7751(3) 0.0316(13) Uani 1 1 d . . . . .
C22 C 0.4447(5) 0.2777(4) 0.8486(3) 0.0332(14) Uani 1 1 d . . . . .
H22 H 0.492211 0.249080 0.879796 0.040 Uiso 1 1 calc R U . . .
C30 C 0.3580(6) 0.5542(4) 0.8467(3) 0.0348(14) Uani 1 1 d . . . . .
C45 C 0.8008(6) -0.0102(5) 0.0015(4) 0.0469(18) Uani 1 1 d . . . . .
H45 H 0.837929 -0.022539 -0.047000 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1970(7) 1.1604(5) 0.5240(4) 0.053(2) Uani 1 1 d . . . . .
H14 H 0.222915 1.215993 0.517983 0.063 Uiso 1 1 calc R U . . .
C51 C 1.0677(6) -0.0745(6) 0.1993(5) 0.058(2) Uani 1 1 d . . . . .
H51 H 1.127532 -0.124503 0.196929 0.069 Uiso 1 1 calc R U . . .
C53 C 0.2657(14) -0.2506(8) 0.0694(8) 0.131(5) Uani 1 1 d . . . . .
H53A H 0.335260 -0.265951 0.032899 0.197 Uiso 1 1 calc R U . . .
H53B H 0.221725 -0.193824 0.056392 0.197 Uiso 1 1 calc R U . . .
H53C H 0.220369 -0.298015 0.072027 0.197 Uiso 1 1 calc R U . . .
C35 C 0.138(2) 0.7428(14) 0.9238(10) 0.241(13) Uani 1 1 d . . . . .
H35A H 0.093341 0.777134 0.891326 0.361 Uiso 1 1 calc R U . . .
H35B H 0.219119 0.741854 0.904571 0.361 Uiso 1 1 calc R U . . .
H35C H 0.117251 0.770770 0.971480 0.361 Uiso 1 1 calc R U . . .
C24 C -0.1119(6) 0.3648(5) 0.7447(4) 0.0517(19) Uani 1 1 d . . . . .
H24A H -0.140596 0.413427 0.713999 0.078 Uiso 1 1 calc R U . . .
H24B H -0.083358 0.389744 0.782828 0.078 Uiso 1 1 calc R U . . .
H24C H -0.173395 0.332933 0.766393 0.078 Uiso 1 1 calc R U . . .
C36 C 0.5961(7) 0.5912(5) 0.8702(4) 0.0490(19) Uani 1 1 d . . . . .
H36A H 0.528530 0.629516 0.898468 0.059 Uiso 1 1 calc R U . . .
H36B H 0.656873 0.627506 0.857464 0.059 Uiso 1 1 calc R U . . .
C37 C 0.6351(8) 0.5128(7) 0.9163(5) 0.072(3) Uani 1 1 d . . . . .
H37A H 0.706655 0.478210 0.890594 0.108 Uiso 1 1 calc R U . . .
H37B H 0.577399 0.474439 0.926511 0.108 Uiso 1 1 calc R U . . .
H37C H 0.646428 0.534967 0.961638 0.108 Uiso 1 1 calc R U . . .
C26 C 0.1946(7) 0.2730(6) 0.9691(4) 0.055(2) Uani 1 1 d . . . . .
H26A H 0.139984 0.318596 0.950278 0.082 Uiso 1 1 calc R U . . .
H26B H 0.242675 0.302311 0.992625 0.082 Uiso 1 1 calc R U . . .
H26C H 0.153778 0.235141 1.004068 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1735(5) 0.3560(4) 0.7005(3) 0.0289(12) Uani 1 1 d . . . . .
C4 C 0.2676(5) 0.8006(4) 0.3524(3) 0.0301(13) Uani 1 1 d . . . . .
H4 H 0.281212 0.748383 0.323720 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2289(5) 0.9432(4) 0.3863(3) 0.0297(13) Uani 1 1 d . . . . .
H6 H 0.211655 1.006710 0.386330 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2970(5) 0.3212(4) 0.7957(3) 0.0248(12) Uani 1 1 d . . . . .
C10 C 0.4941(5) 0.7667(4) 0.5548(3) 0.0300(13) Uani 1 1 d . . . . .
H10 H 0.542316 0.709825 0.550630 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3824(5) 0.1001(4) 0.2452(3) 0.0321(13) Uani 1 1 d . . . . .
C41 C 0.5429(5) -0.0944(4) 0.2866(3) 0.0297(13) Uani 1 1 d . . . . .
H41 H 0.467348 -0.104443 0.291750 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0781(5) 0.7372(5) 0.6121(3) 0.0350(14) Uani 1 1 d . . . . .
H7 H 0.069044 0.676286 0.617054 0.042 Uiso 1 1 calc R U . . .
C48 C 0.6460(5) 0.2597(4) 0.2723(3) 0.0316(13) Uani 1 1 d . . . . .
H48 H 0.640550 0.315096 0.295450 0.038 Uiso 1 1 calc R U . . .
C46 C 0.8523(6) -0.0097(5) 0.0613(3) 0.0413(16) Uani 1 1 d . . . . .
H46 H 0.931354 -0.021916 0.060786 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5168(6) 0.8437(4) 0.5847(3) 0.0365(15) Uani 1 1 d . . . . .
H11A H 0.580996 0.848650 0.604277 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6829(6) 0.0113(5) 0.0280(3) 0.0408(16) Uani 1 1 d . . . . .
H44 H 0.626619 0.015833 -0.000454 0.049 Uiso 1 1 calc R U . . .
C23 C -0.0152(5) 0.2993(5) 0.6990(4) 0.0379(15) Uani 1 1 d . . . . .
H23A H 0.008470 0.247454 0.729258 0.046 Uiso 1 1 calc R U . . .
H23B H -0.043576 0.276726 0.659120 0.046 Uiso 1 1 calc R U . . .
N30 N 0.9749(6) 0.0643(4) 0.1968(3) 0.0540(16) Uani 1 1 d . . . . .
H30 H 0.958497 0.122861 0.193181 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2701(6) 0.2141(5) 0.9058(3) 0.0406(16) Uani 1 1 d . . . . .
H25A H 0.324906 0.167715 0.924894 0.049 Uiso 1 1 calc R U . . .
H25B H 0.221734 0.183315 0.882799 0.049 Uiso 1 1 calc R U . . .
C15 C 0.0838(6) 1.1498(5) 0.5310(4) 0.0446(17) Uani 1 1 d . . . . .
H15 H 0.020373 1.195893 0.529774 0.054 Uiso 1 1 calc R U . . .
C52 C 1.0819(6) 0.0134(5) 0.1916(4) 0.0431(17) Uani 1 1 d . . . . .
H52 H 1.151645 0.034858 0.184153 0.052 Uiso 1 1 calc R U . . .
C28 C 0.0691(6) 0.6030(5) 0.8112(4) 0.0421(16) Uani 1 1 d . . . . .
H28 H -0.009455 0.627976 0.821353 0.051 Uiso 1 1 calc R U . . .
C34 C 0.1150(7) 0.6463(5) 0.9303(4) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.160301 0.611172 0.963012 0.064 Uiso 1 1 calc R U . . .
H34B H 0.033689 0.646690 0.950629 0.064 Uiso 1 1 calc R U . . .
B02H B 0.2310(6) 0.9141(5) 0.5270(4) 0.0284(14) Uani 1 1 d . . . . .
B02J B 0.7738(6) 0.0246(5) 0.2016(3) 0.0265(14) Uani 1 1 d . . . . .
C3 C 0.4339(5) 0.6475(3) 0.4291(3) 0.0209(11) Uani 1 1 d . . . . .
N3 N 0.5109(4) 0.6103(3) 0.3865(2) 0.0234(10) Uani 1 1 d . . . . .
O4 O -0.1781(6) 0.7425(6) 0.8388(4) 0.095(2) Uani 1 1 d G . . . .
H4A H -0.234421 0.739289 0.874369 0.142 Uiso 1 1 d G U . . .
H4B H -0.203760 0.766586 0.801781 0.142 Uiso 1 1 d G U . . .
O5 O 0.9010(8) 0.5751(5) 0.6228(7) 0.157(5) Uani 1 1 d . . . . .
H5A H 0.873326 0.529189 0.619894 0.236 Uiso 1 1 calc R U . . .
C55 C 0.8255(11) 0.6524(8) 0.6044(6) 0.099(4) Uani 1 1 d . . . . .
H55A H 0.864699 0.682910 0.563048 0.149 Uiso 1 1 calc R U . . .
H55B H 0.801039 0.693255 0.645564 0.149 Uiso 1 1 calc R U . . .
H55C H 0.759049 0.633762 0.592101 0.149 Uiso 1 1 calc R U . . .


_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 N4 1.952(4) . ?
Fe1 N8 1.974(4) . ?
Fe1 N6 1.964(5) . ?
Fe1 C2 1.923(6) . ?
Fe1 C1 1.917(6) . ?
Fe1 C3 1.915(6) . ?
Fe2 N1 1.947(5) . ?
Fe2 N18 1.971(5) . ?
Fe2 N14 1.969(5) . ?
Fe2 N16 1.966(5) . ?
Fe2 N12 1.970(5) . ?
Fe2 N3 1.930(5) 2_666 ?
Fe3 N23 1.990(5) . ?
Fe3 N27 1.974(5) . ?
Fe3 N25 1.945(5) . ?
Fe3 C38 1.926(6) . ?
Fe3 C39 1.929(7) . ?
Fe3 C40 1.914(7) . ?
O1 C19 1.232(7) . ?
N22 C40 1.160(8) . ?
O2 C30 1.228(7) . ?
N21 C39 1.132(8) . ?
N1 C1 1.158(7) . ?
N4 N5 1.364(6) . ?
N4 C4 1.340(7) . ?
N8 N9 1.364(6) . ?
N8 C10 1.339(7) . ?
N6 N7 1.372(6) . ?
N6 C7 1.341(7) . ?
N29 C50 1.331(8) . ?
N29 N30 1.359(7) . ?
N29 B02J 1.498(8) . ?
C2 N2 1.148(7) . ?
N5 C6 1.355(7) . ?
N5 B02H 1.534(8) . ?
N7 C9 1.353(7) . ?
N7 B02H 1.525(8) . ?
N24 N23 1.361(6) . ?
N24 C43 1.343(7) . ?
N24 B02J 1.548(8) . ?
N23 C41 1.331(7) . ?
N27 N28 1.379(7) . ?
N27 C47 1.347(7) . ?
N28 C49 1.350(7) . ?
N28 B02J 1.532(8) . ?
N25 N26 1.367(7) . ?
N25 C44 1.341(7) . ?
N18 C32 1.363(7) . ?
N18 C31 1.345(7) . ?
N13 C17 1.356(7) . ?
N13 C18 1.361(7) . ?
N13 C23 1.473(7) . ?
N14 C21 1.370(7) . ?
N14 C20 1.342(7) . ?
N16 C29 1.342(7) . ?
N16 C27 1.369(8) . ?
N15 C22 1.359(8) . ?
N15 C20 1.354(7) . ?
N15 C25 1.456(8) . ?
N12 C16 1.373(7) . ?
N12 C18 1.333(7) . ?
C38 N20 1.150(7) . ?
N26 C46 1.352(8) . ?
N26 B02J 1.537(8) . ?
N9 C12 1.344(7) . ?
N9 B02H 1.545(8) . ?
N10 N11 1.365(8) . ?
N10 C13 1.350(8) . ?
N10 B02H 1.508(8) . ?
N19 C33 1.350(8) . ?
N19 C31 1.369(8) . ?
N19 C36 1.480(8) . ?
N17 C29 1.343(8) . ?
N17 C28 1.369(9) . ?
N17 C34 1.490(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(9) . ?
C8 C7 1.381(9) . ?
C43 H43 0.9300 . ?
C43 C42 1.381(9) . ?
N11 H11 0.8600 . ?
N11 C15 1.343(9) . ?
O3 H3 0.8200 . ?
O3 C53 1.408(13) . ?
C42 H42 0.9300 . ?
C42 C41 1.384(8) . ?
C49 H49 0.9300 . ?
C49 C48 1.363(9) . ?
C9 H9 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.331(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.391(8) . ?
C5 C6 1.354(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.374(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.335(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.369(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.352(8) . ?
C33 H33 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.350(8) . ?
C16 H16 0.9300 . ?
C29 C30 1.450(9) . ?
C31 C30 1.454(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.322(8) . ?
C19 C18 1.471(8) . ?
C19 C20 1.459(8) . ?
C22 H22 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.376(9) . ?
C45 C44 1.381(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.348(11) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C34 1.507(19) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.506(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.480(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.527(10) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.386(8) . ?
C41 H41 0.9300 . ?
C7 H7 0.9300 . ?
C48 H48 0.9300 . ?
C46 H46 0.9300 . ?
C11 H11A 0.9300 . ?
C44 H44 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N30 H30 0.8600 . ?
N30 C52 1.352(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C15 H15 0.9300 . ?
C52 H52 0.9300 . ?
C28 H28 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C3 N3 1.157(7) . ?
O4 H4A 0.8501 . ?
O4 H4B 0.8501 . ?
O5 H5A 0.8200 . ?
O5 C55 1.403(12) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N8 88.06(19) . . ?
N4 Fe1 N6 87.90(19) . . ?
N6 Fe1 N8 88.34(19) . . ?
C2 Fe1 N4 93.2(2) . . ?
C2 Fe1 N8 178.7(2) . . ?
C2 Fe1 N6 91.8(2) . . ?
C1 Fe1 N4 179.1(2) . . ?
C1 Fe1 N8 92.8(2) . . ?
C1 Fe1 N6 91.9(2) . . ?
C1 Fe1 C2 85.9(2) . . ?
C3 Fe1 N4 91.2(2) . . ?
C3 Fe1 N8 91.5(2) . . ?
C3 Fe1 N6 179.1(2) . . ?
C3 Fe1 C2 88.4(2) . . ?
C3 Fe1 C1 89.0(2) . . ?
N1 Fe2 N18 91.57(19) . . ?
N1 Fe2 N14 179.2(2) . . ?
N1 Fe2 N16 89.73(18) . . ?
N1 Fe2 N12 91.75(19) . . ?
N14 Fe2 N18 88.51(19) . . ?
N14 Fe2 N12 88.12(19) . . ?
N16 Fe2 N18 88.1(2) . . ?
N16 Fe2 N14 89.45(19) . . ?
N16 Fe2 N12 88.6(2) . . ?
N12 Fe2 N18 175.33(19) . . ?
N3 Fe2 N1 89.42(18) 2_666 . ?
N3 Fe2 N18 90.68(19) 2_666 . ?
N3 Fe2 N14 91.40(19) 2_666 . ?
N3 Fe2 N16 178.5(2) 2_666 . ?
N3 Fe2 N12 92.63(19) 2_666 . ?
N27 Fe3 N23 87.88(19) . . ?
N25 Fe3 N23 88.2(2) . . ?
N25 Fe3 N27 87.9(2) . . ?
C38 Fe3 N23 89.7(2) . . ?
C38 Fe3 N27 176.3(2) . . ?
C38 Fe3 N25 94.8(2) . . ?
C38 Fe3 C39 88.1(2) . . ?
C39 Fe3 N23 177.6(2) . . ?
C39 Fe3 N27 94.4(2) . . ?
C39 Fe3 N25 91.1(2) . . ?
C40 Fe3 N23 94.6(2) . . ?
C40 Fe3 N27 91.7(2) . . ?
C40 Fe3 N25 177.1(2) . . ?
C40 Fe3 C38 85.7(3) . . ?
C40 Fe3 C39 86.0(3) . . ?
C1 N1 Fe2 178.4(5) . . ?
N5 N4 Fe1 118.7(3) . . ?
C4 N4 Fe1 134.4(4) . . ?
C4 N4 N5 106.8(4) . . ?
N9 N8 Fe1 121.5(3) . . ?
C10 N8 Fe1 131.1(4) . . ?
C10 N8 N9 107.0(4) . . ?
N7 N6 Fe1 120.4(3) . . ?
C7 N6 Fe1 132.7(4) . . ?
C7 N6 N7 106.9(5) . . ?
C50 N29 N30 109.4(5) . . ?
C50 N29 B02J 120.9(5) . . ?
N30 N29 B02J 128.0(5) . . ?
N2 C2 Fe1 179.3(6) . . ?
N4 N5 B02H 120.0(4) . . ?
C6 N5 N4 108.4(4) . . ?
C6 N5 B02H 131.6(5) . . ?
N6 N7 B02H 117.8(4) . . ?
C9 N7 N6 108.3(5) . . ?
C9 N7 B02H 133.9(5) . . ?
N23 N24 B02J 116.8(4) . . ?
C43 N24 N23 109.2(5) . . ?
C43 N24 B02J 134.0(5) . . ?
N24 N23 Fe3 121.0(4) . . ?
C41 N23 Fe3 131.6(4) . . ?
C41 N23 N24 107.4(5) . . ?
N28 N27 Fe3 121.1(4) . . ?
C47 N27 Fe3 131.9(4) . . ?
C47 N27 N28 106.1(5) . . ?
N27 N28 B02J 116.5(4) . . ?
C49 N28 N27 108.3(5) . . ?
C49 N28 B02J 135.0(5) . . ?
N26 N25 Fe3 119.1(3) . . ?
C44 N25 Fe3 134.5(4) . . ?
C44 N25 N26 106.4(5) . . ?
C32 N18 Fe2 127.3(4) . . ?
C31 N18 Fe2 124.0(4) . . ?
C31 N18 C32 107.5(5) . . ?
C17 N13 C18 106.9(5) . . ?
C17 N13 C23 124.0(5) . . ?
C18 N13 C23 129.1(5) . . ?
C21 N14 Fe2 127.9(4) . . ?
C20 N14 Fe2 125.7(4) . . ?
C20 N14 C21 105.7(5) . . ?
C29 N16 Fe2 126.4(4) . . ?
C29 N16 C27 105.3(5) . . ?
C27 N16 Fe2 128.2(4) . . ?
C22 N15 C25 123.3(5) . . ?
C20 N15 C22 106.8(5) . . ?
C20 N15 C25 129.8(5) . . ?
C16 N12 Fe2 127.7(4) . . ?
C18 N12 Fe2 124.9(4) . . ?
C18 N12 C16 105.4(5) . . ?
N20 C38 Fe3 177.1(6) . . ?
N25 N26 B02J 119.9(5) . . ?
C46 N26 N25 109.8(5) . . ?
C46 N26 B02J 130.2(5) . . ?
N8 N9 B02H 116.1(4) . . ?
C12 N9 N8 108.8(5) . . ?
C12 N9 B02H 135.0(5) . . ?
N11 N10 B02H 123.1(5) . . ?
C13 N10 N11 108.9(5) . . ?
C13 N10 B02H 126.9(5) . . ?
N1 C1 Fe1 176.3(5) . . ?
C33 N19 C31 108.2(5) . . ?
C33 N19 C36 123.2(6) . . ?
C31 N19 C36 128.5(6) . . ?
C29 N17 C28 107.8(5) . . ?
C29 N17 C34 128.7(6) . . ?
C28 N17 C34 123.5(6) . . ?
C9 C8 H8 127.2 . . ?
C9 C8 C7 105.6(6) . . ?
C7 C8 H8 127.2 . . ?
N24 C43 H43 125.9 . . ?
N24 C43 C42 108.2(5) . . ?
C42 C43 H43 125.9 . . ?
N10 N11 H11 126.1 . . ?
C15 N11 N10 107.7(6) . . ?
C15 N11 H11 126.1 . . ?
C53 O3 H3 109.5 . . ?
C43 C42 H42 127.3 . . ?
C43 C42 C41 105.5(5) . . ?
C41 C42 H42 127.3 . . ?
N28 C49 H49 125.4 . . ?
N28 C49 C48 109.3(6) . . ?
C48 C49 H49 125.4 . . ?
N7 C9 C8 109.1(6) . . ?
N7 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
N21 C39 Fe3 177.6(6) . . ?
N10 C13 H13 126.5 . . ?
C14 C13 N10 106.9(6) . . ?
C14 C13 H13 126.5 . . ?
C4 C5 H5 127.5 . . ?
C6 C5 H5 127.5 . . ?
C6 C5 C4 105.0(5) . . ?
N9 C12 H12 125.4 . . ?
N9 C12 C11 109.1(5) . . ?
C11 C12 H12 125.4 . . ?
N29 C50 H50 126.7 . . ?
N29 C50 C51 106.6(6) . . ?
C51 C50 H50 126.7 . . ?
N27 C47 H47 124.7 . . ?
N27 C47 C48 110.6(6) . . ?
C48 C47 H47 124.7 . . ?
N18 C32 H32 125.7 . . ?
N18 C32 C33 108.6(5) . . ?
C33 C32 H32 125.7 . . ?
N14 C21 H21 125.4 . . ?
C22 C21 N14 109.3(5) . . ?
C22 C21 H21 125.4 . . ?
N19 C33 C32 107.1(6) . . ?
N19 C33 H33 126.4 . . ?
C32 C33 H33 126.4 . . ?
N13 C17 H17 126.3 . . ?
C16 C17 N13 107.3(5) . . ?
C16 C17 H17 126.3 . . ?
N12 C16 H16 125.2 . . ?
C17 C16 N12 109.7(5) . . ?
C17 C16 H16 125.2 . . ?
N16 C29 N17 109.7(6) . . ?
N16 C29 C30 125.2(6) . . ?
N17 C29 C30 125.0(6) . . ?
N18 C31 N19 108.6(5) . . ?
N18 C31 C30 126.6(5) . . ?
N19 C31 C30 124.5(5) . . ?
N16 C27 H27 124.7 . . ?
C28 C27 N16 110.7(6) . . ?
C28 C27 H27 124.7 . . ?
O1 C19 C18 121.2(6) . . ?
O1 C19 C20 121.0(5) . . ?
C20 C19 C18 117.6(5) . . ?
N15 C22 H22 126.2 . . ?
C21 C22 N15 107.7(5) . . ?
C21 C22 H22 126.2 . . ?
O2 C30 C29 121.1(6) . . ?
O2 C30 C31 121.5(6) . . ?
C29 C30 C31 117.1(5) . . ?
C46 C45 H45 126.9 . . ?
C46 C45 C44 106.1(6) . . ?
C44 C45 H45 126.9 . . ?
C13 C14 H14 125.1 . . ?
C13 C14 C15 109.7(6) . . ?
C15 C14 H14 125.1 . . ?
C50 C51 H51 124.8 . . ?
C50 C51 C52 110.3(7) . . ?
C52 C51 H51 124.8 . . ?
O3 C53 H53A 109.5 . . ?
O3 C53 H53B 109.5 . . ?
O3 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
N19 C36 H36A 109.0 . . ?
N19 C36 H36B 109.0 . . ?
N19 C36 C37 112.8(6) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
N13 C18 C19 123.5(5) . . ?
N12 C18 N13 110.7(5) . . ?
N12 C18 C19 125.8(5) . . ?
N4 C4 C5 110.2(5) . . ?
N4 C4 H4 124.9 . . ?
C5 C4 H4 124.9 . . ?
N5 C6 H6 125.2 . . ?
C5 C6 N5 109.7(5) . . ?
C5 C6 H6 125.2 . . ?
N14 C20 N15 110.6(5) . . ?
N14 C20 C19 125.0(5) . . ?
N15 C20 C19 124.1(5) . . ?
N8 C10 H10 124.9 . . ?
N8 C10 C11 110.2(5) . . ?
C11 C10 H10 124.9 . . ?
N22 C40 Fe3 176.2(6) . . ?
N23 C41 C42 109.8(5) . . ?
N23 C41 H41 125.1 . . ?
C42 C41 H41 125.1 . . ?
N6 C7 C8 110.1(6) . . ?
N6 C7 H7 125.0 . . ?
C8 C7 H7 125.0 . . ?
C49 C48 C47 105.7(5) . . ?
C49 C48 H48 127.2 . . ?
C47 C48 H48 127.2 . . ?
N26 C46 C45 107.6(6) . . ?
N26 C46 H46 126.2 . . ?
C45 C46 H46 126.2 . . ?
C12 C11 C10 104.9(6) . . ?
C12 C11 H11A 127.5 . . ?
C10 C11 H11A 127.5 . . ?
N25 C44 C45 110.1(6) . . ?
N25 C44 H44 124.9 . . ?
C45 C44 H44 124.9 . . ?
N13 C23 C24 112.6(5) . . ?
N13 C23 H23A 109.1 . . ?
N13 C23 H23B 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
N29 N30 H30 126.4 . . ?
C52 N30 N29 107.3(6) . . ?
C52 N30 H30 126.4 . . ?
N15 C25 C26 111.1(6) . . ?
N15 C25 H25A 109.4 . . ?
N15 C25 H25B 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N11 C15 C14 106.7(7) . . ?
N11 C15 H15 126.7 . . ?
C14 C15 H15 126.7 . . ?
C51 C52 N30 106.4(7) . . ?
C51 C52 H52 126.8 . . ?
N30 C52 H52 126.8 . . ?
N17 C28 H28 126.8 . . ?
C27 C28 N17 106.5(6) . . ?
C27 C28 H28 126.8 . . ?
N17 C34 C35 109.2(9) . . ?
N17 C34 H34A 109.8 . . ?
N17 C34 H34B 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
N5 B02H N9 107.2(4) . . ?
N7 B02H N5 107.9(5) . . ?
N7 B02H N9 106.3(5) . . ?
N10 B02H N5 108.7(5) . . ?
N10 B02H N7 112.6(5) . . ?
N10 B02H N9 113.9(5) . . ?
N29 B02J N24 112.7(5) . . ?
N29 B02J N28 112.9(5) . . ?
N29 B02J N26 109.1(5) . . ?
N28 B02J N24 106.8(5) . . ?
N28 B02J N26 108.2(5) . . ?
N26 B02J N24 107.0(4) . . ?
N3 C3 Fe1 176.9(5) . . ?
C3 N3 Fe2 176.2(4) . 2_666 ?
H4A O4 H4B 109.5 . . ?
C55 O5 H5A 109.5 . . ?
O5 C55 H55A 109.5 . . ?
O5 C55 H55B 109.5 . . ?
O5 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 N5 C6 175.0(4) . . . . ?
Fe1 N4 N5 B02H -4.5(6) . . . . ?
Fe1 N4 C4 C5 -173.6(4) . . . . ?
Fe1 N8 N9 C12 172.4(4) . . . . ?
Fe1 N8 N9 B02H -5.7(6) . . . . ?
Fe1 N8 C10 C11 -171.8(4) . . . . ?
Fe1 N6 N7 C9 -177.1(4) . . . . ?
Fe1 N6 N7 B02H 1.4(6) . . . . ?
Fe1 N6 C7 C8 176.5(4) . . . . ?
Fe2 N18 C32 C33 -167.4(4) . . . . ?
Fe2 N18 C31 N19 168.1(4) . . . . ?
Fe2 N18 C31 C30 -18.3(8) . . . . ?
Fe2 N14 C21 C22 170.4(4) . . . . ?
Fe2 N14 C20 N15 -170.3(4) . . . . ?
Fe2 N14 C20 C19 15.3(8) . . . . ?
Fe2 N16 C29 N17 -175.9(4) . . . . ?
Fe2 N16 C29 C30 8.8(8) . . . . ?
Fe2 N16 C27 C28 176.0(4) . . . . ?
Fe2 N12 C16 C17 -164.8(4) . . . . ?
Fe2 N12 C18 N13 165.2(4) . . . . ?
Fe2 N12 C18 C19 -17.1(8) . . . . ?
Fe3 N23 C41 C42 -176.5(4) . . . . ?
Fe3 N27 N28 C49 -169.8(4) . . . . ?
Fe3 N27 N28 B02J 5.4(6) . . . . ?
Fe3 N27 C47 C48 168.9(4) . . . . ?
Fe3 N25 N26 C46 -178.3(4) . . . . ?
Fe3 N25 N26 B02J 0.5(7) . . . . ?
Fe3 N25 C44 C45 177.7(5) . . . . ?
O1 C19 C18 N13 -12.9(9) . . . . ?
O1 C19 C18 N12 169.6(6) . . . . ?
O1 C19 C20 N14 -168.7(6) . . . . ?
O1 C19 C20 N15 17.6(9) . . . . ?
N4 N5 C6 C5 0.1(7) . . . . ?
N4 N5 B02H N7 -53.7(6) . . . . ?
N4 N5 B02H N9 60.4(6) . . . . ?
N4 N5 B02H N10 -176.1(5) . . . . ?
N8 N9 C12 C11 1.0(7) . . . . ?
N8 N9 B02H N5 -53.1(6) . . . . ?
N8 N9 B02H N7 62.1(6) . . . . ?
N8 N9 B02H N10 -173.3(5) . . . . ?
N8 C10 C11 C12 -0.4(7) . . . . ?
N6 N7 C9 C8 -0.4(6) . . . . ?
N6 N7 B02H N5 54.6(6) . . . . ?
N6 N7 B02H N9 -60.1(6) . . . . ?
N6 N7 B02H N10 174.5(5) . . . . ?
N29 C50 C51 C52 1.4(9) . . . . ?
N29 N30 C52 C51 1.0(8) . . . . ?
N5 N4 C4 C5 1.5(6) . . . . ?
N7 N6 C7 C8 -1.4(7) . . . . ?
N24 N23 C41 C42 2.0(6) . . . . ?
N24 C43 C42 C41 0.6(7) . . . . ?
N23 N24 C43 C42 0.6(6) . . . . ?
N23 N24 B02J N29 -176.0(5) . . . . ?
N23 N24 B02J N28 59.5(6) . . . . ?
N23 N24 B02J N26 -56.2(6) . . . . ?
N27 N28 C49 C48 -0.8(6) . . . . ?
N27 N28 B02J N29 173.2(5) . . . . ?
N27 N28 B02J N24 -62.5(6) . . . . ?
N27 N28 B02J N26 52.4(6) . . . . ?
N27 C47 C48 C49 -0.8(7) . . . . ?
N28 N27 C47 C48 0.3(6) . . . . ?
N28 C49 C48 C47 0.9(7) . . . . ?
N25 N26 C46 C45 0.3(7) . . . . ?
N25 N26 B02J N29 179.6(5) . . . . ?
N25 N26 B02J N24 57.4(7) . . . . ?
N25 N26 B02J N28 -57.3(6) . . . . ?
N18 C32 C33 N19 0.0(7) . . . . ?
N18 C31 C30 O2 172.1(6) . . . . ?
N18 C31 C30 C29 -14.5(9) . . . . ?
N13 C17 C16 N12 0.5(7) . . . . ?
N14 C21 C22 N15 -0.7(7) . . . . ?
N16 C29 C30 O2 -166.9(6) . . . . ?
N16 C29 C30 C31 19.7(9) . . . . ?
N16 C27 C28 N17 0.5(7) . . . . ?
N26 N25 C44 C45 0.1(7) . . . . ?
N9 N8 C10 C11 1.0(6) . . . . ?
N9 C12 C11 C10 -0.4(7) . . . . ?
N10 N11 C15 C14 -2.2(9) . . . . ?
N10 C13 C14 C15 0.4(8) . . . . ?
N19 C31 C30 O2 -15.3(9) . . . . ?
N19 C31 C30 C29 158.1(6) . . . . ?
N17 C29 C30 O2 18.4(10) . . . . ?
N17 C29 C30 C31 -154.9(6) . . . . ?
C43 N24 N23 Fe3 177.1(4) . . . . ?
C43 N24 N23 C41 -1.6(6) . . . . ?
C43 N24 B02J N29 7.6(9) . . . . ?
C43 N24 B02J N28 -116.9(6) . . . . ?
C43 N24 B02J N26 127.4(6) . . . . ?
C43 C42 C41 N23 -1.6(7) . . . . ?
N11 N10 C13 C14 -1.7(8) . . . . ?
N11 N10 B02H N5 78.5(7) . . . . ?
N11 N10 B02H N7 -41.0(8) . . . . ?
N11 N10 B02H N9 -162.1(6) . . . . ?
C49 N28 B02J N29 -13.3(9) . . . . ?
C49 N28 B02J N24 111.1(7) . . . . ?
C49 N28 B02J N26 -134.1(6) . . . . ?
C9 N7 B02H N5 -127.3(6) . . . . ?
C9 N7 B02H N9 118.0(6) . . . . ?
C9 N7 B02H N10 -7.4(9) . . . . ?
C9 C8 C7 N6 1.2(7) . . . . ?
C13 N10 N11 C15 2.5(8) . . . . ?
C13 N10 B02H N5 -88.2(7) . . . . ?
C13 N10 B02H N7 152.3(6) . . . . ?
C13 N10 B02H N9 31.1(8) . . . . ?
C13 C14 C15 N11 1.1(9) . . . . ?
C12 N9 B02H N5 129.6(6) . . . . ?
C12 N9 B02H N7 -115.2(7) . . . . ?
C12 N9 B02H N10 9.4(9) . . . . ?
C50 N29 N30 C52 -0.1(7) . . . . ?
C50 N29 B02J N24 40.2(8) . . . . ?
C50 N29 B02J N28 161.3(6) . . . . ?
C50 N29 B02J N26 -78.4(7) . . . . ?
C50 C51 C52 N30 -1.5(9) . . . . ?
C47 N27 N28 C49 0.3(6) . . . . ?
C47 N27 N28 B02J 175.5(5) . . . . ?
C32 N18 C31 N19 0.4(6) . . . . ?
C32 N18 C31 C30 174.0(6) . . . . ?
C21 N14 C20 N15 0.2(6) . . . . ?
C21 N14 C20 C19 -174.2(5) . . . . ?
C33 N19 C31 N18 -0.4(7) . . . . ?
C33 N19 C31 C30 -174.2(6) . . . . ?
C33 N19 C36 C37 -92.7(8) . . . . ?
C17 N13 C18 N12 -0.1(7) . . . . ?
C17 N13 C18 C19 -177.9(6) . . . . ?
C17 N13 C23 C24 -96.0(7) . . . . ?
C16 N12 C18 N13 0.4(6) . . . . ?
C16 N12 C18 C19 178.1(6) . . . . ?
C29 N16 C27 C28 -1.1(7) . . . . ?
C29 N17 C28 C27 0.4(7) . . . . ?
C29 N17 C34 C35 85.2(14) . . . . ?
C31 N18 C32 C33 -0.3(7) . . . . ?
C31 N19 C33 C32 0.3(7) . . . . ?
C31 N19 C36 C37 85.2(9) . . . . ?
C27 N16 C29 N17 1.3(7) . . . . ?
C27 N16 C29 C30 -174.0(6) . . . . ?
C22 N15 C20 N14 -0.6(6) . . . . ?
C22 N15 C20 C19 173.9(5) . . . . ?
C22 N15 C25 C26 97.9(7) . . . . ?
C36 N19 C33 C32 178.5(6) . . . . ?
C36 N19 C31 N18 -178.6(6) . . . . ?
C36 N19 C31 C30 7.7(10) . . . . ?
C18 N13 C17 C16 -0.2(7) . . . . ?
C18 N13 C23 C24 81.9(8) . . . . ?
C18 N12 C16 C17 -0.5(7) . . . . ?
C18 C19 C20 N14 14.7(8) . . . . ?
C18 C19 C20 N15 -159.0(5) . . . . ?
C4 N4 N5 C6 -0.9(6) . . . . ?
C4 N4 N5 B02H 179.6(5) . . . . ?
C4 C5 C6 N5 0.8(7) . . . . ?
C6 N5 B02H N7 126.9(6) . . . . ?
C6 N5 B02H N9 -118.9(6) . . . . ?
C6 N5 B02H N10 4.6(8) . . . . ?
C6 C5 C4 N4 -1.4(7) . . . . ?
C20 N14 C21 C22 0.3(6) . . . . ?
C20 N15 C22 C21 0.7(7) . . . . ?
C20 N15 C25 C26 -81.3(8) . . . . ?
C20 C19 C18 N13 163.7(5) . . . . ?
C20 C19 C18 N12 -13.8(9) . . . . ?
C10 N8 N9 C12 -1.2(6) . . . . ?
C10 N8 N9 B02H -179.3(5) . . . . ?
C7 N6 N7 C9 1.1(6) . . . . ?
C7 N6 N7 B02H 179.7(5) . . . . ?
C7 C8 C9 N7 -0.4(7) . . . . ?
C46 N26 B02J N29 -1.9(9) . . . . ?
C46 N26 B02J N24 -124.1(6) . . . . ?
C46 N26 B02J N28 121.2(6) . . . . ?
C46 C45 C44 N25 0.1(8) . . . . ?
C44 N25 N26 C46 -0.2(7) . . . . ?
C44 N25 N26 B02J 178.5(5) . . . . ?
C44 C45 C46 N26 -0.2(8) . . . . ?
C23 N13 C17 C16 178.0(5) . . . . ?
C23 N13 C18 N12 -178.2(5) . . . . ?
C23 N13 C18 C19 4.0(10) . . . . ?
N30 N29 C50 C51 -0.8(8) . . . . ?
N30 N29 B02J N24 -156.6(5) . . . . ?
N30 N29 B02J N28 -35.5(8) . . . . ?
N30 N29 B02J N26 84.8(7) . . . . ?
C25 N15 C22 C21 -178.7(5) . . . . ?
C25 N15 C20 N14 178.8(6) . . . . ?
C25 N15 C20 C19 -6.7(9) . . . . ?
C28 N17 C29 N16 -1.1(7) . . . . ?
C28 N17 C29 C30 174.3(6) . . . . ?
C28 N17 C34 C35 -94.0(14) . . . . ?
C34 N17 C29 N16 179.6(6) . . . . ?
C34 N17 C29 C30 -5.1(11) . . . . ?
C34 N17 C28 C27 179.7(6) . . . . ?
B02H N5 C6 C5 179.5(6) . . . . ?
B02H N7 C9 C8 -178.6(6) . . . . ?
B02H N9 C12 C11 178.5(6) . . . . ?
B02H N10 N11 C15 -166.4(6) . . . . ?
B02H N10 C13 C14 166.6(6) . . . . ?
B02J N29 C50 C51 165.3(6) . . . . ?
B02J N29 N30 C52 -164.9(6) . . . . ?
B02J N24 N23 Fe3 -0.2(6) . . . . ?
B02J N24 N23 C41 -178.9(5) . . . . ?
B02J N24 C43 C42 177.2(6) . . . . ?
B02J N28 C49 C48 -174.7(6) . . . . ?
B02J N26 C46 C45 -178.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
