# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_jr_3_83_moka
_database_code_depnum_ccdc_archive 'CCDC 2332148'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2022-04-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H74 B2 Fe N12'
_chemical_formula_sum            'C44 H74 B2 Fe N12'
_chemical_formula_weight         848.62
_chemical_absolute_configuration syn
_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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.1461(5)
_cell_length_b                   15.5599(7)
_cell_length_c                   24.8646(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4699.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1685 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.8541.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.621
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.113
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63607
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         2.097
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10079
_reflns_number_total             10368
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 4330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         10368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.097
_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)+(0.0342P)²+3.3977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0885
_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.a Ternary CH refined with riding coordinates:
 C4(H4), C9(H9), C14(H14), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C12(H12), C13(H13), C24(H24), C25(H25), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C37(H37A,H37B,H37C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_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 0.82221(3) 0.52593(2) 0.49400(2) 0.01083(9) Uani 1 1 d . . . . .
N1 N 0.92644(19) 0.40033(14) 0.57419(9) 0.0136(4) Uani 1 1 d . . . . .
N2 N 0.76117(18) 0.36035(15) 0.55100(9) 0.0141(5) Uani 1 1 d . . . . .
N3 N 0.71750(19) 0.38099(15) 0.43899(9) 0.0144(5) Uani 1 1 d . . . . .
N4 N 0.8764(2) 0.40102(15) 0.40179(9) 0.0150(5) Uani 1 1 d . . . . .
N5 N 1.00565(18) 0.52627(16) 0.40876(9) 0.0152(4) Uani 1 1 d . . . . .
N6 N 0.97699(19) 0.65428(15) 0.44147(9) 0.0141(5) Uani 1 1 d . . . . .
N7 N 0.93213(19) 0.66606(15) 0.55202(9) 0.0141(5) Uani 1 1 d . . . . .
N8 N 0.7163(2) 0.58542(15) 0.45332(10) 0.0148(5) Uani 1 1 d . . . . .
N9 N 0.6291(2) 0.61887(15) 0.47945(9) 0.0161(5) Uani 1 1 d . . . . .
N10 N 0.6319(2) 0.60641(15) 0.53116(10) 0.0160(5) Uani 1 1 d . . . . .
N11 N 0.71844(19) 0.55911(15) 0.54654(9) 0.0133(4) Uani 1 1 d . . . . .
C1 C 0.8425(2) 0.42098(17) 0.54046(10) 0.0125(5) Uani 1 1 d . . . . .
C2 C 0.8980(2) 0.32934(18) 0.60479(12) 0.0180(6) Uani 1 1 d . . . . .
H2 H 0.942785 0.302929 0.631408 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7961(2) 0.30414(18) 0.59038(11) 0.0179(6) Uani 1 1 d . . . . .
H3 H 0.756080 0.256849 0.604577 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6494(2) 0.34538(18) 0.52862(11) 0.0144(5) Uani 1 1 d . . . . .
H4 H 0.644235 0.282445 0.520870 0.017 Uiso 1 1 calc R U . . .
C5 C 0.5573(2) 0.3658(2) 0.56880(12) 0.0202(6) Uani 1 1 d . . . . .
H5A H 0.572294 0.336394 0.603332 0.024 Uiso 1 1 calc R U . . .
H5B H 0.555241 0.428476 0.575658 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4459(2) 0.3364(2) 0.54680(13) 0.0223(6) Uani 1 1 d . . . . .
H6A H 0.445760 0.272993 0.543257 0.027 Uiso 1 1 calc R U . . .
H6B H 0.387074 0.352554 0.572414 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4223(2) 0.37683(19) 0.49220(13) 0.0232(6) Uani 1 1 d . . . . .
H7A H 0.413294 0.439714 0.496397 0.028 Uiso 1 1 calc R U . . .
H7B H 0.352753 0.353258 0.477559 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5166(2) 0.35837(19) 0.45307(12) 0.0200(6) Uani 1 1 d . . . . .
H8A H 0.521843 0.295703 0.446685 0.024 Uiso 1 1 calc R U . . .
H8B H 0.501579 0.386771 0.418202 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6252(2) 0.39139(17) 0.47597(11) 0.0140(5) Uani 1 1 d . . . . .
H9 H 0.616680 0.454067 0.483815 0.017 Uiso 1 1 calc R U . . .
C10 C 0.8100(2) 0.43182(17) 0.44037(10) 0.0138(5) Uani 1 1 d . . . . .
C11 C 0.9404(2) 0.57008(18) 0.44373(11) 0.0138(5) Uani 1 1 d . . . . .
C12 C 1.0667(2) 0.65976(19) 0.40719(12) 0.0181(6) Uani 1 1 d . . . . .
H12 H 1.108197 0.709999 0.399406 0.022 Uiso 1 1 calc R U . . .
N12 N 1.00734(18) 0.54641(14) 0.57754(9) 0.0136(5) Uani 1 1 d . . . . .
C13 C 1.0840(2) 0.58135(19) 0.38717(12) 0.0187(6) Uani 1 1 d . . . . .
H13 H 1.140185 0.565882 0.362420 0.022 Uiso 1 1 calc R U . . .
C14 C 0.9377(2) 0.73569(17) 0.46512(11) 0.0151(5) Uani 1 1 d . . . . .
H14 H 1.004753 0.769831 0.474432 0.018 Uiso 1 1 calc R U . . .
C15 C 0.8722(3) 0.78963(18) 0.42441(12) 0.0199(6) Uani 1 1 d . . . . .
H15A H 0.802865 0.759636 0.415063 0.024 Uiso 1 1 calc R U . . .
H15B H 0.915740 0.796948 0.391082 0.024 Uiso 1 1 calc R U . . .
C16 C 0.8457(2) 0.87844(18) 0.44878(12) 0.0204(6) Uani 1 1 d . . . . .
H16A H 0.914896 0.910904 0.454145 0.024 Uiso 1 1 calc R U . . .
H16B H 0.798887 0.911307 0.423473 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7860(2) 0.86919(17) 0.50253(13) 0.0216(6) Uani 1 1 d . . . . .
H17A H 0.713209 0.842261 0.496583 0.026 Uiso 1 1 calc R U . . .
H17B H 0.773906 0.926813 0.518343 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8530(2) 0.81416(18) 0.54173(12) 0.0175(6) Uani 1 1 d . . . . .
H18A H 0.812513 0.808171 0.576100 0.021 Uiso 1 1 calc R U . . .
H18B H 0.924418 0.842285 0.549275 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8726(2) 0.72521(17) 0.51696(11) 0.0150(5) Uani 1 1 d . . . . .
H19 H 0.799529 0.699185 0.508042 0.018 Uiso 1 1 calc R U . . .
C20 C 0.9303(2) 0.57885(18) 0.54424(11) 0.0127(5) Uani 1 1 d . . . . .
C22 C 1.1258(2) 0.4239(2) 0.53477(13) 0.0218(6) Uani 1 1 d . . . . .
H22A H 1.138181 0.361698 0.534899 0.033 Uiso 1 1 calc R U . . .
H22B H 1.195754 0.453705 0.540930 0.033 Uiso 1 1 calc R U . . .
H22C H 1.095511 0.441313 0.499888 0.033 Uiso 1 1 calc R U . . .
C23 C 1.0881(3) 0.4296(2) 0.64119(13) 0.0248(7) Uani 1 1 d . . . . .
H23A H 1.032990 0.445211 0.668245 0.037 Uiso 1 1 calc R U . . .
H23B H 1.155034 0.463616 0.646901 0.037 Uiso 1 1 calc R U . . .
H23C H 1.105668 0.368341 0.644411 0.037 Uiso 1 1 calc R U . . .
C24 C 1.0580(2) 0.61286(19) 0.60547(12) 0.0185(6) Uani 1 1 d . . . . .
H24 H 1.114670 0.606812 0.631521 0.022 Uiso 1 1 calc R U . . .
C25 C 1.0125(2) 0.68748(19) 0.58908(12) 0.0178(6) Uani 1 1 d . . . . .
H25 H 1.031813 0.743646 0.600702 0.021 Uiso 1 1 calc R U . . .
C26 C 1.0879(3) 0.3707(2) 0.39090(14) 0.0248(7) Uani 1 1 d . . . . .
H26A H 1.087500 0.353153 0.428765 0.037 Uiso 1 1 calc R U . . .
H26B H 1.158082 0.398672 0.382481 0.037 Uiso 1 1 calc R U . . .
H26C H 1.078730 0.319888 0.368013 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9732(3) 0.4558(2) 0.31624(12) 0.0251(7) Uani 1 1 d . . . . .
H27A H 0.954776 0.402077 0.297704 0.038 Uiso 1 1 calc R U . . .
H27B H 1.042149 0.478795 0.301694 0.038 Uiso 1 1 calc R U . . .
H27C H 0.913951 0.497615 0.310756 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8268(3) 0.33069(17) 0.37746(11) 0.0180(5) Uani 1 1 d . . . . .
H28 H 0.857699 0.297256 0.349265 0.022 Uiso 1 1 calc R U . . .
C29 C 0.7275(3) 0.31760(18) 0.40049(11) 0.0182(6) Uani 1 1 d . . . . .
H29 H 0.675504 0.274037 0.391977 0.022 Uiso 1 1 calc R U . . .
C30 C 0.7222(2) 0.55027(18) 0.60598(11) 0.0157(5) Uani 1 1 d . . . . .
H30A H 0.791264 0.520467 0.615921 0.019 Uiso 1 1 calc R U . . .
H30B H 0.660136 0.513331 0.617478 0.019 Uiso 1 1 calc R U . . .
C31 C 0.7162(3) 0.63490(18) 0.63707(11) 0.0191(6) Uani 1 1 d . . . . .
H31A H 0.761585 0.678614 0.618502 0.023 Uiso 1 1 calc R U . . .
H31B H 0.639094 0.655570 0.637416 0.023 Uiso 1 1 calc R U . . .
C32 C 0.7566(3) 0.6250(2) 0.69473(13) 0.0277(7) Uani 1 1 d . . . . .
H32A H 0.828781 0.595486 0.694312 0.033 Uiso 1 1 calc R U . . .
H32B H 0.704274 0.587893 0.714605 0.033 Uiso 1 1 calc R U . . .
C33 C 0.7686(3) 0.7102(2) 0.72480(14) 0.0317(8) Uani 1 1 d . . . . .
H33A H 0.804302 0.699088 0.759897 0.038 Uiso 1 1 calc R U . . .
H33B H 0.817798 0.748365 0.703894 0.038 Uiso 1 1 calc R U . . .
C34 C 0.6597(3) 0.75706(19) 0.73468(12) 0.0223(6) Uani 1 1 d . . . . .
H34A H 0.626164 0.771623 0.699549 0.027 Uiso 1 1 calc R U . . .
H34B H 0.608686 0.717744 0.753629 0.027 Uiso 1 1 calc R U . . .
C35 C 0.6720(3) 0.83935(19) 0.76773(12) 0.0239(6) Uani 1 1 d . . . . .
H35A H 0.715902 0.826525 0.800304 0.029 Uiso 1 1 calc R U . . .
H35B H 0.713222 0.882198 0.746267 0.029 Uiso 1 1 calc R U . . .
C36 C 0.5627(3) 0.8783(2) 0.78472(13) 0.0253(7) Uani 1 1 d . . . . .
H36A H 0.523194 0.836784 0.807941 0.030 Uiso 1 1 calc R U . . .
H36B H 0.517072 0.888309 0.752340 0.030 Uiso 1 1 calc R U . . .
C37 C 0.5763(3) 0.9630(2) 0.81513(13) 0.0297(7) Uani 1 1 d . . . . .
H37A H 0.617604 1.003761 0.792852 0.045 Uiso 1 1 calc R U . . .
H37B H 0.616371 0.952707 0.848721 0.045 Uiso 1 1 calc R U . . .
H37C H 0.503551 0.986975 0.823317 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7024(2) 0.59821(18) 0.39472(11) 0.0173(6) Uani 1 1 d . . . . .
H38A H 0.770523 0.579770 0.376122 0.021 Uiso 1 1 calc R U . . .
H38B H 0.691857 0.660218 0.387447 0.021 Uiso 1 1 calc R U . . .
C39 C 0.6043(3) 0.54804(19) 0.37157(12) 0.0205(6) Uani 1 1 d . . . . .
H39A H 0.624685 0.486632 0.368577 0.025 Uiso 1 1 calc R U . . .
H39B H 0.541625 0.552286 0.396903 0.025 Uiso 1 1 calc R U . . .
C40 C 0.5676(3) 0.5804(2) 0.31656(12) 0.0261(7) Uani 1 1 d . . . . .
H40A H 0.624024 0.564732 0.289553 0.031 Uiso 1 1 calc R U . . .
H40B H 0.562497 0.643848 0.317549 0.031 Uiso 1 1 calc R U . . .
C41 C 0.4565(3) 0.5436(2) 0.29896(13) 0.0299(7) Uani 1 1 d . . . . .
H41A H 0.431861 0.574526 0.266305 0.036 Uiso 1 1 calc R U . . .
H41B H 0.401808 0.554898 0.327639 0.036 Uiso 1 1 calc R U . . .
C42 C 0.4575(3) 0.4471(2) 0.28698(14) 0.0299(7) Uani 1 1 d . . . . .
H42A H 0.513025 0.435127 0.258812 0.036 Uiso 1 1 calc R U . . .
H42B H 0.479587 0.415571 0.319851 0.036 Uiso 1 1 calc R U . . .
C43 C 0.3455(3) 0.4141(2) 0.26821(14) 0.0316(8) Uani 1 1 d . . . . .
H43A H 0.323737 0.445480 0.235241 0.038 Uiso 1 1 calc R U . . .
H43B H 0.289972 0.426591 0.296287 0.038 Uiso 1 1 calc R U . . .
C44 C 0.3451(4) 0.3167(3) 0.25635(17) 0.0434(10) Uani 1 1 d . . . . .
H44A H 0.402517 0.303713 0.229303 0.052 Uiso 1 1 calc R U . . .
H44B H 0.363549 0.285045 0.289679 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2345(4) 0.2860(3) 0.2356(2) 0.0588(13) Uani 1 1 d . . . . .
H45A H 0.218168 0.314291 0.201308 0.088 Uiso 1 1 calc R U . . .
H45B H 0.177042 0.300134 0.261809 0.088 Uiso 1 1 calc R U . . .
H45C H 0.236813 0.223591 0.230255 0.088 Uiso 1 1 calc R U . . .
B1 B 0.9877(3) 0.4373(2) 0.38008(13) 0.0164(6) Uani 1 1 d . . . . .
B2 B 1.0399(3) 0.4488(2) 0.58187(13) 0.0154(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 1.880(2) . ?
Fe1 N11 1.887(2) . ?
Fe1 C1 2.015(3) . ?
Fe1 C10 1.986(3) . ?
Fe1 C11 2.024(3) . ?
Fe1 C20 1.990(3) . ?
N1 C1 1.359(3) . ?
N1 C2 1.385(4) . ?
N1 B2 1.583(4) . ?
N2 C1 1.390(3) . ?
N2 C3 1.380(4) . ?
N2 C4 1.486(3) . ?
N3 C9 1.458(3) . ?
N3 C10 1.374(4) . ?
N3 C29 1.380(4) . ?
N4 C10 1.342(3) . ?
N4 C28 1.388(4) . ?
N4 B1 1.561(4) . ?
N5 C11 1.359(4) . ?
N5 C13 1.389(4) . ?
N5 B1 1.573(4) . ?
N6 C11 1.384(3) . ?
N6 C12 1.386(4) . ?
N6 C14 1.476(3) . ?
N7 C19 1.460(3) . ?
N7 C20 1.371(4) . ?
N7 C25 1.383(4) . ?
N8 N9 1.347(3) . ?
N8 C38 1.480(4) . ?
N9 N10 1.301(3) . ?
N10 N11 1.339(3) . ?
N11 C30 1.485(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.347(4) . ?
C3 H3 0.9500 . ?
C4 H4 1.0000 . ?
C4 C5 1.533(4) . ?
C4 C9 1.521(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.529(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.530(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.527(4) . ?
C9 H9 1.0000 . ?
C12 H12 0.9500 . ?
C12 C13 1.334(4) . ?
N12 C20 1.348(3) . ?
N12 C24 1.389(4) . ?
N12 B2 1.573(4) . ?
C13 H13 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.537(4) . ?
C14 C19 1.521(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.543(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.527(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.531(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.534(4) . ?
C19 H19 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 B2 1.615(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 B2 1.615(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.349(4) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 B1 1.622(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 B1 1.623(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.352(4) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.529(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.530(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.530(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.529(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.519(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.537(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.524(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.530(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.531(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.527(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.543(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.516(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe1 N11 77.35(10) . . ?
N8 Fe1 C1 142.27(11) . . ?
N8 Fe1 C10 87.17(11) . . ?
N8 Fe1 C11 89.19(10) . . ?
N8 Fe1 C20 125.81(11) . . ?
N11 Fe1 C1 84.63(10) . . ?
N11 Fe1 C10 128.06(11) . . ?
N11 Fe1 C11 143.94(11) . . ?
N11 Fe1 C20 83.84(10) . . ?
C1 Fe1 C11 122.85(11) . . ?
C10 Fe1 C1 78.26(10) . . ?
C10 Fe1 C11 83.61(11) . . ?
C10 Fe1 C20 140.87(11) . . ?
C20 Fe1 C1 83.97(11) . . ?
C20 Fe1 C11 77.25(10) . . ?
C1 N1 C2 109.9(2) . . ?
C1 N1 B2 128.0(2) . . ?
C2 N1 B2 122.0(2) . . ?
C1 N2 C4 133.2(2) . . ?
C3 N2 C1 110.2(2) . . ?
C3 N2 C4 116.6(2) . . ?
C10 N3 C9 123.3(2) . . ?
C10 N3 C29 110.9(2) . . ?
C29 N3 C9 125.7(2) . . ?
C10 N4 C28 109.4(2) . . ?
C10 N4 B1 129.7(2) . . ?
C28 N4 B1 120.6(2) . . ?
C11 N5 C13 109.7(2) . . ?
C11 N5 B1 130.6(2) . . ?
C13 N5 B1 117.6(2) . . ?
C11 N6 C12 109.6(2) . . ?
C11 N6 C14 133.8(2) . . ?
C12 N6 C14 116.5(2) . . ?
C20 N7 C19 122.1(2) . . ?
C20 N7 C25 110.1(2) . . ?
C25 N7 C19 126.6(2) . . ?
N9 N8 Fe1 117.93(18) . . ?
N9 N8 C38 109.5(2) . . ?
C38 N8 Fe1 132.36(19) . . ?
N10 N9 N8 113.5(2) . . ?
N9 N10 N11 112.6(2) . . ?
N10 N11 Fe1 118.49(18) . . ?
N10 N11 C30 111.1(2) . . ?
C30 N11 Fe1 130.02(18) . . ?
N1 C1 Fe1 129.55(19) . . ?
N1 C1 N2 104.8(2) . . ?
N2 C1 Fe1 124.83(19) . . ?
N1 C2 H2 125.8 . . ?
C3 C2 N1 108.4(3) . . ?
C3 C2 H2 125.8 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.7(2) . . ?
C2 C3 H3 126.7 . . ?
N2 C4 H4 106.4 . . ?
N2 C4 C5 113.0(2) . . ?
N2 C4 C9 115.1(2) . . ?
C5 C4 H4 106.4 . . ?
C9 C4 H4 106.4 . . ?
C9 C4 C5 108.8(2) . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 C4 110.5(2) . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.2(2) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C6 C7 C8 110.4(2) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.3(2) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N3 C9 C4 110.0(2) . . ?
N3 C9 C8 113.1(2) . . ?
N3 C9 H9 108.1 . . ?
C4 C9 C8 109.2(2) . . ?
C4 C9 H9 108.1 . . ?
C8 C9 H9 108.1 . . ?
N3 C10 Fe1 120.14(19) . . ?
N4 C10 Fe1 134.3(2) . . ?
N4 C10 N3 105.5(2) . . ?
N5 C11 Fe1 129.7(2) . . ?
N5 C11 N6 105.2(2) . . ?
N6 C11 Fe1 125.0(2) . . ?
N6 C12 H12 126.4 . . ?
C13 C12 N6 107.3(2) . . ?
C13 C12 H12 126.4 . . ?
C20 N12 C24 109.6(2) . . ?
C20 N12 B2 125.3(2) . . ?
C24 N12 B2 125.0(2) . . ?
N5 C13 H13 125.9 . . ?
C12 C13 N5 108.2(3) . . ?
C12 C13 H13 125.9 . . ?
N6 C14 H14 106.5 . . ?
N6 C14 C15 112.0(2) . . ?
N6 C14 C19 114.4(2) . . ?
C15 C14 H14 106.5 . . ?
C19 C14 H14 106.5 . . ?
C19 C14 C15 110.3(2) . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C14 C15 C16 109.8(2) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.0(2) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.0(2) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C17 C18 C19 109.4(2) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
N7 C19 C14 108.4(2) . . ?
N7 C19 C18 114.0(2) . . ?
N7 C19 H19 108.5 . . ?
C14 C19 C18 108.9(2) . . ?
C14 C19 H19 108.5 . . ?
C18 C19 H19 108.5 . . ?
N7 C20 Fe1 120.59(19) . . ?
N12 C20 Fe1 133.5(2) . . ?
N12 C20 N7 105.8(2) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
B2 C22 H22A 109.5 . . ?
B2 C22 H22B 109.5 . . ?
B2 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
B2 C23 H23A 109.5 . . ?
B2 C23 H23B 109.5 . . ?
B2 C23 H23C 109.5 . . ?
N12 C24 H24 126.0 . . ?
C25 C24 N12 108.0(2) . . ?
C25 C24 H24 126.0 . . ?
N7 C25 H25 126.8 . . ?
C24 C25 N7 106.4(2) . . ?
C24 C25 H25 126.8 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
B1 C26 H26A 109.5 . . ?
B1 C26 H26B 109.5 . . ?
B1 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
B1 C27 H27A 109.5 . . ?
B1 C27 H27B 109.5 . . ?
B1 C27 H27C 109.5 . . ?
N4 C28 H28 125.6 . . ?
C29 C28 N4 108.7(2) . . ?
C29 C28 H28 125.6 . . ?
N3 C29 H29 127.3 . . ?
C28 C29 N3 105.3(2) . . ?
C28 C29 H29 127.3 . . ?
N11 C30 H30A 108.5 . . ?
N11 C30 H30B 108.5 . . ?
N11 C30 C31 115.0(2) . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 111.9(2) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C31 C32 C33 113.7(3) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.2(3) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.6(3) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 113.4(3) . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C35 C36 C37 112.8(3) . . ?
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 . . ?
N8 C38 H38A 109.0 . . ?
N8 C38 H38B 109.0 . . ?
N8 C38 C39 112.9(2) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 C38 113.3(2) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C39 C40 C41 113.0(3) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C40 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
C40 C41 C42 114.5(3) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 112.4(3) . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
C42 C43 C44 113.0(3) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 C43 112.2(4) . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 B1 N5 106.4(2) . . ?
N4 B1 C26 111.2(2) . . ?
N4 B1 C27 108.0(2) . . ?
N5 B1 C26 112.5(2) . . ?
N5 B1 C27 107.6(2) . . ?
C26 B1 C27 110.9(3) . . ?
N1 B2 C22 111.1(2) . . ?
N1 B2 C23 109.8(2) . . ?
N12 B2 N1 103.5(2) . . ?
N12 B2 C22 110.1(2) . . ?
N12 B2 C23 109.4(2) . . ?
C23 B2 C22 112.6(2) . . ?

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 N8 N9 N10 1.4(3) . . . . ?
Fe1 N8 C38 C39 108.9(3) . . . . ?
Fe1 N11 C30 C31 119.9(2) . . . . ?
N1 C2 C3 N2 -0.5(3) . . . . ?
N2 C4 C5 C6 -171.3(2) . . . . ?
N2 C4 C9 N3 45.7(3) . . . . ?
N2 C4 C9 C8 170.4(2) . . . . ?
N4 C28 C29 N3 0.1(3) . . . . ?
N6 C12 C13 N5 -0.1(3) . . . . ?
N6 C14 C15 C16 -172.9(2) . . . . ?
N6 C14 C19 N7 46.5(3) . . . . ?
N6 C14 C19 C18 171.0(2) . . . . ?
N8 Fe1 N11 N10 -2.3(2) . . . . ?
N8 Fe1 N11 C30 -173.9(2) . . . . ?
N8 N9 N10 N11 -3.2(3) . . . . ?
N8 C38 C39 C40 162.6(3) . . . . ?
N9 N8 C38 C39 -65.3(3) . . . . ?
N9 N10 N11 Fe1 3.7(3) . . . . ?
N9 N10 N11 C30 176.9(2) . . . . ?
N10 N11 C30 C31 -52.2(3) . . . . ?
N11 Fe1 N8 N9 0.43(19) . . . . ?
N11 Fe1 N8 C38 -173.4(3) . . . . ?
N11 C30 C31 C32 -161.7(3) . . . . ?
C1 Fe1 N8 N9 63.9(3) . . . . ?
C1 Fe1 N8 C38 -109.9(3) . . . . ?
C1 Fe1 N11 N10 -148.9(2) . . . . ?
C1 Fe1 N11 C30 39.4(2) . . . . ?
C1 N1 C2 C3 0.4(3) . . . . ?
C1 N1 B2 N12 38.2(3) . . . . ?
C1 N1 B2 C22 -79.9(3) . . . . ?
C1 N1 B2 C23 154.9(3) . . . . ?
C1 N2 C3 C2 0.4(3) . . . . ?
C1 N2 C4 C5 -110.3(3) . . . . ?
C1 N2 C4 C9 15.6(4) . . . . ?
C2 N1 C1 Fe1 170.0(2) . . . . ?
C2 N1 C1 N2 -0.2(3) . . . . ?
C2 N1 B2 N12 -138.9(2) . . . . ?
C2 N1 B2 C22 102.9(3) . . . . ?
C2 N1 B2 C23 -22.3(3) . . . . ?
C3 N2 C1 Fe1 -170.90(19) . . . . ?
C3 N2 C1 N1 -0.1(3) . . . . ?
C3 N2 C4 C5 70.0(3) . . . . ?
C3 N2 C4 C9 -164.1(2) . . . . ?
C4 N2 C1 Fe1 9.4(4) . . . . ?
C4 N2 C1 N1 -179.8(3) . . . . ?
C4 N2 C3 C2 -179.9(2) . . . . ?
C4 C5 C6 C7 -56.4(3) . . . . ?
C5 C4 C9 N3 173.7(2) . . . . ?
C5 C4 C9 C8 -61.7(3) . . . . ?
C5 C6 C7 C8 54.8(3) . . . . ?
C6 C7 C8 C9 -57.2(3) . . . . ?
C7 C8 C9 N3 -176.1(2) . . . . ?
C7 C8 C9 C4 61.0(3) . . . . ?
C9 N3 C10 Fe1 -0.7(3) . . . . ?
C9 N3 C10 N4 178.1(2) . . . . ?
C9 N3 C29 C28 -177.6(3) . . . . ?
C9 C4 C5 C6 59.5(3) . . . . ?
C10 Fe1 N8 N9 130.5(2) . . . . ?
C10 Fe1 N8 C38 -43.3(3) . . . . ?
C10 Fe1 N11 N10 -78.4(2) . . . . ?
C10 Fe1 N11 C30 110.0(2) . . . . ?
C10 N3 C9 C4 -83.0(3) . . . . ?
C10 N3 C9 C8 154.6(2) . . . . ?
C10 N3 C29 C28 -0.9(3) . . . . ?
C10 N4 C28 C29 0.8(3) . . . . ?
C10 N4 B1 N5 -5.5(4) . . . . ?
C10 N4 B1 C26 117.4(3) . . . . ?
C10 N4 B1 C27 -120.7(3) . . . . ?
C11 Fe1 N8 N9 -145.9(2) . . . . ?
C11 Fe1 N8 C38 40.3(3) . . . . ?
C11 Fe1 N11 N10 68.3(3) . . . . ?
C11 Fe1 N11 C30 -103.4(3) . . . . ?
C11 N5 C13 C12 -1.6(3) . . . . ?
C11 N5 B1 N4 -3.0(4) . . . . ?
C11 N5 B1 C26 -125.0(3) . . . . ?
C11 N5 B1 C27 112.5(3) . . . . ?
C11 N6 C12 C13 1.8(3) . . . . ?
C11 N6 C14 C15 -100.2(3) . . . . ?
C11 N6 C14 C19 26.3(4) . . . . ?
C12 N6 C11 Fe1 173.13(19) . . . . ?
C12 N6 C11 N5 -2.7(3) . . . . ?
C12 N6 C14 C15 76.2(3) . . . . ?
C12 N6 C14 C19 -157.3(2) . . . . ?
N12 C24 C25 N7 1.4(3) . . . . ?
C13 N5 C11 Fe1 -173.0(2) . . . . ?
C13 N5 C11 N6 2.6(3) . . . . ?
C13 N5 B1 N4 -164.6(2) . . . . ?
C13 N5 B1 C26 73.4(3) . . . . ?
C13 N5 B1 C27 -49.0(3) . . . . ?
C14 N6 C11 Fe1 -10.3(4) . . . . ?
C14 N6 C11 N5 173.9(3) . . . . ?
C14 N6 C12 C13 -175.4(2) . . . . ?
C14 C15 C16 C17 -55.0(3) . . . . ?
C15 C14 C19 N7 173.8(2) . . . . ?
C15 C14 C19 C18 -61.6(3) . . . . ?
C15 C16 C17 C18 55.8(3) . . . . ?
C16 C17 C18 C19 -58.6(3) . . . . ?
C17 C18 C19 N7 -177.7(2) . . . . ?
C17 C18 C19 C14 61.1(3) . . . . ?
C19 N7 C20 Fe1 -12.6(3) . . . . ?
C19 N7 C20 N12 170.0(2) . . . . ?
C19 N7 C25 C24 -169.6(3) . . . . ?
C19 C14 C15 C16 58.4(3) . . . . ?
C20 Fe1 N8 N9 -72.3(2) . . . . ?
C20 Fe1 N8 C38 113.9(3) . . . . ?
C20 Fe1 N11 N10 126.6(2) . . . . ?
C20 Fe1 N11 C30 -45.1(2) . . . . ?
C20 N7 C19 C14 -77.6(3) . . . . ?
C20 N7 C19 C18 160.9(2) . . . . ?
C20 N7 C25 C24 -1.9(3) . . . . ?
C20 N12 C24 C25 -0.4(3) . . . . ?
C20 N12 B2 N1 -36.8(3) . . . . ?
C20 N12 B2 C22 82.0(3) . . . . ?
C20 N12 B2 C23 -153.7(3) . . . . ?
C24 N12 C20 Fe1 -177.7(2) . . . . ?
C24 N12 C20 N7 -0.7(3) . . . . ?
C24 N12 B2 N1 146.8(2) . . . . ?
C24 N12 B2 C22 -94.3(3) . . . . ?
C24 N12 B2 C23 29.9(4) . . . . ?
C25 N7 C19 C14 88.8(3) . . . . ?
C25 N7 C19 C18 -32.7(4) . . . . ?
C25 N7 C20 Fe1 179.06(19) . . . . ?
C25 N7 C20 N12 1.6(3) . . . . ?
C28 N4 C10 Fe1 177.4(2) . . . . ?
C28 N4 C10 N3 -1.3(3) . . . . ?
C28 N4 B1 N5 168.4(2) . . . . ?
C28 N4 B1 C26 -68.8(3) . . . . ?
C28 N4 B1 C27 53.2(3) . . . . ?
C29 N3 C9 C4 93.3(3) . . . . ?
C29 N3 C9 C8 -29.1(4) . . . . ?
C29 N3 C10 Fe1 -177.52(19) . . . . ?
C29 N3 C10 N4 1.3(3) . . . . ?
C30 C31 C32 C33 171.2(3) . . . . ?
C31 C32 C33 C34 66.0(4) . . . . ?
C32 C33 C34 C35 176.5(3) . . . . ?
C33 C34 C35 C36 -171.2(3) . . . . ?
C34 C35 C36 C37 -176.9(3) . . . . ?
C38 N8 N9 N10 176.6(2) . . . . ?
C38 C39 C40 C41 -168.0(3) . . . . ?
C39 C40 C41 C42 -68.0(4) . . . . ?
C40 C41 C42 C43 -178.5(3) . . . . ?
C41 C42 C43 C44 -179.6(3) . . . . ?
C42 C43 C44 C45 -177.7(4) . . . . ?
B1 N4 C10 Fe1 -8.2(4) . . . . ?
B1 N4 C10 N3 173.1(3) . . . . ?
B1 N4 C28 C29 -174.2(2) . . . . ?
B1 N5 C11 Fe1 24.4(4) . . . . ?
B1 N5 C11 N6 -160.0(3) . . . . ?
B1 N5 C13 C12 163.6(2) . . . . ?
B2 N1 C1 Fe1 -7.4(4) . . . . ?
B2 N1 C1 N2 -177.6(2) . . . . ?
B2 N1 C2 C3 178.0(2) . . . . ?
B2 N12 C20 Fe1 5.5(4) . . . . ?
B2 N12 C20 N7 -177.5(2) . . . . ?
B2 N12 C24 C25 176.4(3) . . . . ?

_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_JD_7_93_dark_brown_try2_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2332149'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H51 B2 Fe N9'
_chemical_formula_weight         699.33

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.899(4)
_cell_length_b                   13.036(9)
_cell_length_c                   13.350(4)
_cell_angle_alpha                90.52(3)
_cell_angle_beta                 107.622(16)
_cell_angle_gamma                112.52(3)
_cell_volume                     1804.7(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9001
_cell_measurement_theta_min      2.1825
_cell_measurement_theta_max      31.3705

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.458
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69133
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         31.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23982
_reflns_number_gt                20144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+0.5960P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7949 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         23982
_refine_ls_number_parameters     897
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_1 Fe 0.60939(4) 0.28733(3) 0.32147(3) 0.01766(11) Uani 1 1 d . . . . .
B1_1 B 0.6304(5) 0.2845(3) 0.5982(3) 0.0196(8) Uani 1 1 d . . . . .
N1_1 N 0.5011(3) 0.0454(3) 0.2067(3) 0.0230(7) Uani 1 1 d . . . . .
C2_1 C 0.6579(4) 0.1985(3) 0.4334(3) 0.0201(7) Uani 1 1 d . . . . .
N2_1 N 0.3563(3) 0.1135(2) 0.1872(2) 0.0208(6) Uani 1 1 d . . . . .
B2_1 B 0.2793(4) 0.1863(3) 0.2006(3) 0.0202(8) Uani 1 1 d . . . . .
C3_1 C 0.6542(4) 0.4089(3) 0.4401(3) 0.0170(7) Uani 1 1 d . . . . .
N3_1 N 0.6940(4) 0.1130(3) 0.4181(3) 0.0227(7) Uani 1 1 d . . . . .
C4_1 C 0.4973(4) 0.3555(3) 0.2360(3) 0.0174(7) Uani 1 1 d . . . . .
N4_1 N 0.6437(3) 0.1943(3) 0.5298(3) 0.0208(6) Uani 1 1 d . . . . .
C5_1 C 0.2959(4) 0.0059(3) 0.1323(3) 0.0271(8) Uani 1 1 d . . . . .
H5_1 H 0.206614 -0.031680 0.093049 0.032 Uiso 1 1 calc R U . . .
N5_1 N 0.6803(3) 0.5220(2) 0.4374(2) 0.0162(6) Uani 1 1 d . . . . .
C6_1 C 0.3846(4) -0.0360(3) 0.1438(3) 0.0270(8) Uani 1 1 d . . . . .
H6_1 H 0.370239 -0.108327 0.114161 0.032 Uiso 1 1 calc R U . . .
N6_1 N 0.6418(3) 0.3895(2) 0.5366(2) 0.0165(6) Uani 1 1 d . . . . .
C7_1 C 0.6672(4) 0.1036(3) 0.5728(3) 0.0261(8) Uani 1 1 d . . . . .
H7_1 H 0.661772 0.081237 0.639324 0.031 Uiso 1 1 calc R U . . .
N7_1 N 0.5378(3) 0.4622(3) 0.2122(2) 0.0186(6) Uani 1 1 d . . . . .
C8_1 C 0.6988(4) 0.0543(3) 0.5034(3) 0.0269(8) Uani 1 1 d . . . . .
H012_1 H 0.720312 -0.008918 0.511534 0.032 Uiso 1 1 calc R U . . .
N8_1 N 0.3680(3) 0.3093(3) 0.1919(2) 0.0197(6) Uani 1 1 d . . . . .
C9_1 C 0.6548(4) 0.4876(3) 0.5905(3) 0.0195(7) Uani 1 1 d . . . . .
H9_1 H 0.647723 0.495281 0.658876 0.023 Uiso 1 1 calc R U . . .
N9_1 N 0.7254(4) 0.3242(3) 0.2571(3) 0.0243(7) Uani 1 1 d . . . . .
C10_1 C 0.6790(4) 0.5688(3) 0.5302(3) 0.0194(7) Uani 1 1 d . . . . .
H10_1 H 0.692641 0.644437 0.547591 0.023 Uiso 1 1 calc R U . . .
C11_1 C 0.3284(4) 0.3882(3) 0.1410(3) 0.0221(7) Uani 1 1 d . . . . .
H11_1 H 0.241859 0.376898 0.103616 0.027 Uiso 1 1 calc R U . . .
C12_1 C 0.4334(4) 0.4833(3) 0.1535(3) 0.0227(7) Uani 1 1 d . . . . .
H12_1 H 0.435367 0.551243 0.127317 0.027 Uiso 1 1 calc R U . . .
C13_1 C 0.6173(4) 0.0207(3) 0.2313(3) 0.0240(7) Uani 1 1 d . . . . .
H01X_1 H 0.592470 -0.057376 0.249595 0.029 Uiso 1 1 calc R U . . .
C14_1 C 0.7304(4) 0.0972(3) 0.3255(3) 0.0249(7) Uani 1 1 d . . . . .
H027_1 H 0.766206 0.172476 0.302768 0.030 Uiso 1 1 calc R U . . .
C15_1 C 0.7208(3) 0.5957(3) 0.3610(2) 0.0183(6) Uani 1 1 d . . . . .
H15_1 H 0.682689 0.652353 0.358641 0.022 Uiso 1 1 calc R U . . .
C16_1 C 0.6750(3) 0.5377(3) 0.2470(3) 0.0213(6) Uani 1 1 d . . . . .
H16_1 H 0.725036 0.491422 0.245640 0.026 Uiso 1 1 calc R U . . .
C17_1 C 0.6612(5) 0.0221(3) 0.1349(3) 0.0311(9) Uani 1 1 d . . . . .
H01I_1 H 0.692232 0.099396 0.117072 0.037 Uiso 1 1 calc R U . . .
H01J_1 H 0.587494 -0.026700 0.073048 0.037 Uiso 1 1 calc R U . . .
C18_1 C 0.7694(5) -0.0192(4) 0.1581(3) 0.0380(10) Uani 1 1 d . . . . .
H02J_1 H 0.735652 -0.098941 0.168869 0.046 Uiso 1 1 calc R U . . .
H02K_1 H 0.800103 -0.014020 0.096457 0.046 Uiso 1 1 calc R U . . .
C19_1 C 0.8815(5) 0.0498(4) 0.2565(4) 0.0399(11) Uani 1 1 d . . . . .
H02F_1 H 0.922834 0.127367 0.242187 0.048 Uiso 1 1 calc R U . . .
H02G_1 H 0.946660 0.017199 0.273174 0.048 Uiso 1 1 calc R U . . .
C20_1 C 0.8363(5) 0.0525(4) 0.3524(4) 0.0346(9) Uani 1 1 d . . . . .
H03C_1 H 0.802603 -0.024005 0.371403 0.042 Uiso 1 1 calc R U . . .
H03D_1 H 0.909989 0.101380 0.414222 0.042 Uiso 1 1 calc R U . . .
C21_1 C 0.8674(4) 0.6608(3) 0.3982(3) 0.0262(8) Uani 1 1 d . . . . .
H025_1 H 0.897615 0.699110 0.471639 0.031 Uiso 1 1 calc R U . . .
H026_1 H 0.908893 0.607884 0.398416 0.031 Uiso 1 1 calc R U . . .
C22_1 C 0.9064(4) 0.7474(3) 0.3253(3) 0.0305(8) Uani 1 1 d . . . . .
H01D_1 H 1.001628 0.784256 0.347490 0.037 Uiso 1 1 calc R U . . .
H01E_1 H 0.874160 0.805818 0.332503 0.037 Uiso 1 1 calc R U . . .
C23_1 C 0.8527(4) 0.6941(4) 0.2091(3) 0.0326(8) Uani 1 1 d . . . . .
H01K_1 H 0.873285 0.753560 0.163773 0.039 Uiso 1 1 calc R U . . .
H01L_1 H 0.894194 0.643458 0.199824 0.039 Uiso 1 1 calc R U . . .
C24_1 C 0.7072(4) 0.6280(3) 0.1745(3) 0.0291(8) Uani 1 1 d . . . . .
H00A_1 H 0.674653 0.591987 0.099962 0.035 Uiso 1 1 calc R U . . .
H00B_1 H 0.664822 0.679208 0.178969 0.035 Uiso 1 1 calc R U . . .
C25_1 C 0.7525(5) 0.3243(3) 0.7075(3) 0.0278(9) Uani 1 1 d . . . . .
H02V_1 H 0.832848 0.352577 0.690762 0.042 Uiso 1 1 calc R U . . .
H02W_1 H 0.748128 0.260455 0.746702 0.042 Uiso 1 1 calc R U . . .
H02X_1 H 0.750371 0.383966 0.751145 0.042 Uiso 1 1 calc R U . . .
C26_1 C 0.4971(4) 0.2353(3) 0.6225(3) 0.0275(9) Uani 1 1 d . . . . .
H01N_1 H 0.424860 0.210099 0.555496 0.041 Uiso 1 1 calc R U . . .
H01O_1 H 0.491665 0.293952 0.664867 0.041 Uiso 1 1 calc R U . . .
H01P_1 H 0.493326 0.171798 0.662099 0.041 Uiso 1 1 calc R U . . .
C27_1 C 0.1414(4) 0.1436(3) 0.1066(3) 0.0278(8) Uani 1 1 d . . . . .
H031_1 H 0.154641 0.143480 0.037618 0.042 Uiso 1 1 calc R U . . .
H032_1 H 0.099278 0.193996 0.111713 0.042 Uiso 1 1 calc R U . . .
H033_1 H 0.086788 0.067402 0.113473 0.042 Uiso 1 1 calc R U . . .
C28_1 C 0.2642(4) 0.1809(3) 0.3167(3) 0.0259(8) Uani 1 1 d . . . . .
H01A_1 H 0.222008 0.229714 0.327119 0.039 Uiso 1 1 calc R U . . .
H01B_1 H 0.349589 0.206296 0.371030 0.039 Uiso 1 1 calc R U . . .
H01C_1 H 0.211742 0.103607 0.322462 0.039 Uiso 1 1 calc R U . . .
C29_1 C 0.7833(4) 0.3317(3) 0.1833(3) 0.0231(8) Uani 1 1 d . . . . .
C30_1 C 0.7179(4) 0.3114(4) 0.0725(3) 0.0267(8) Uani 1 1 d . . . . .
C31_1 C 0.7874(4) 0.3177(4) 0.0052(3) 0.0261(8) Uani 1 1 d . . . . .
H31_1 H 0.743433 0.303343 -0.069198 0.031 Uiso 1 1 calc R U . . .
C32_1 C 0.9190(4) 0.3443(4) 0.0413(3) 0.0267(8) Uani 1 1 d . . . . .
C33_1 C 0.9822(4) 0.3669(4) 0.1509(3) 0.0281(9) Uani 1 1 d . . . . .
H02S_1 H 1.072406 0.386357 0.177085 0.034 Uiso 1 1 calc R U . . .
C34_1 C 0.9186(4) 0.3621(3) 0.2219(3) 0.0265(8) Uani 1 1 d . . . . .
C35_1 C 0.5746(4) 0.2811(4) 0.0289(4) 0.0315(10) Uani 1 1 d . . . . .
H01T_1 H 0.547632 0.277253 -0.048554 0.047 Uiso 1 1 calc R U . . .
H01U_1 H 0.555011 0.338328 0.059229 0.047 Uiso 1 1 calc R U . . .
H01V_1 H 0.528286 0.208047 0.047745 0.047 Uiso 1 1 calc R U . . .
C36_1 C 0.9889(4) 0.3886(4) 0.3407(3) 0.0333(10) Uani 1 1 d . . . . .
H028_1 H 1.080149 0.404418 0.354725 0.050 Uiso 1 1 calc R U . . .
H029_1 H 0.950654 0.324230 0.374842 0.050 Uiso 1 1 calc R U . . .
H02A_1 H 0.981482 0.454379 0.369217 0.050 Uiso 1 1 calc R U . . .
C37_1 C 0.9907(5) 0.3466(4) -0.0352(4) 0.0349(10) Uani 1 1 d . . . . .
H022_1 H 0.936819 0.346307 -0.107236 0.052 Uiso 1 1 calc R U . . .
H023_1 H 1.011021 0.280392 -0.033313 0.052 Uiso 1 1 calc R U . . .
H024_1 H 1.070873 0.414621 -0.014758 0.052 Uiso 1 1 calc R U . . .
C1_1 C 0.4841(4) 0.1394(3) 0.2337(3) 0.0195(7) Uani 1 1 d . . . . .
Fe1_2 Fe 0.39499(4) 0.71238(3) 0.67955(3) 0.01546(10) Uani 1 1 d . . . . .
B1_2 B 0.3757(4) 0.6976(3) 0.4029(3) 0.0185(8) Uani 1 1 d . . . . .
N1_2 N 0.5009(3) 0.5467(3) 0.7915(3) 0.0222(7) Uani 1 1 d . . . . .
C2_2 C 0.3498(4) 0.5908(3) 0.5643(3) 0.0182(7) Uani 1 1 d . . . . .
N2_2 N 0.6470(3) 0.7160(3) 0.8118(2) 0.0213(6) Uani 1 1 d . . . . .
B2_2 B 0.7245(4) 0.8437(4) 0.8013(3) 0.0225(8) Uani 1 1 d . . . . .
C3_2 C 0.3508(4) 0.8045(3) 0.5629(3) 0.0167(7) Uani 1 1 d . . . . .
N3_2 N 0.3167(4) 0.4810(3) 0.5788(2) 0.0215(7) Uani 1 1 d . . . . .
C4_2 C 0.5073(4) 0.8598(3) 0.7675(3) 0.0181(7) Uani 1 1 d . . . . .
N4_2 N 0.3667(3) 0.5983(3) 0.4691(2) 0.0174(6) Uani 1 1 d . . . . .
C5_2 C 0.7071(4) 0.6513(3) 0.8664(3) 0.0260(8) Uani 1 1 d . . . . .
H01M_2 H 0.796302 0.676279 0.905606 0.031 Uiso 1 1 calc R U . . .
N5_2 N 0.3250(3) 0.8989(3) 0.5672(3) 0.0206(6) Uani 1 1 d . . . . .
C6_2 C 0.6168(4) 0.5470(3) 0.8542(3) 0.0265(8) Uani 1 1 d . . . . .
H02B_2 H 0.630237 0.484854 0.883477 0.032 Uiso 1 1 calc R U . . .
N6_2 N 0.3641(3) 0.7942(3) 0.4663(2) 0.0186(6) Uani 1 1 d . . . . .
C7_2 C 0.3487(4) 0.4932(3) 0.4261(3) 0.0221(8) Uani 1 1 d . . . . .
H7_2 H 0.357444 0.476163 0.360221 0.027 Uiso 1 1 calc R U . . .
N7_2 N 0.4673(3) 0.9388(2) 0.7921(2) 0.0201(6) Uani 1 1 d . . . . .
C8_2 C 0.3168(4) 0.4199(3) 0.4934(3) 0.0219(7) Uani 1 1 d . . . . .
H8_2 H 0.298063 0.342085 0.484216 0.026 Uiso 1 1 calc R U . . .
N8_2 N 0.6371(3) 0.9051(3) 0.8099(2) 0.0208(6) Uani 1 1 d . . . . .
C9_2 C 0.3493(4) 0.8811(3) 0.4134(3) 0.0264(8) Uani 1 1 d . . . . .
H03G_2 H 0.356262 0.893308 0.345063 0.032 Uiso 1 1 calc R U . . .
N9_2 N 0.2822(3) 0.6647(3) 0.7439(3) 0.0214(7) Uani 1 1 d . . . . .
C10_2 C 0.3237(4) 0.9450(3) 0.4741(3) 0.0265(8) Uani 1 1 d . . . . .
H020_2 H 0.307705 1.009786 0.456818 0.032 Uiso 1 1 calc R U . . .
C11_2 C 0.6775(4) 1.0137(3) 0.8593(3) 0.0250(8) Uani 1 1 d . . . . .
H02I_2 H 0.764376 1.064274 0.894480 0.030 Uiso 1 1 calc R U . . .
C12_2 C 0.5726(4) 1.0350(3) 0.8489(3) 0.0245(8) Uani 1 1 d . . . . .
H02L_2 H 0.571096 1.102345 0.875063 0.029 Uiso 1 1 calc R U . . .
C13_2 C 0.3830(4) 0.4408(3) 0.7642(3) 0.0224(7) Uani 1 1 d . . . . .
H02H_2 H 0.407981 0.379245 0.747616 0.027 Uiso 1 1 calc R U . . .
C14_2 C 0.2729(4) 0.4366(3) 0.6679(3) 0.0217(7) Uani 1 1 d . . . . .
H03B_2 H 0.235386 0.486340 0.689552 0.026 Uiso 1 1 calc R U . . .
C15_2 C 0.2859(3) 0.9461(3) 0.6451(3) 0.0221(7) Uani 1 1 d . . . . .
H01W_2 H 0.326214 1.029543 0.648757 0.026 Uiso 1 1 calc R U . . .
C16_2 C 0.3319(4) 0.9204(3) 0.7572(3) 0.0225(7) Uani 1 1 d . . . . .
H021_2 H 0.280700 0.838976 0.756991 0.027 Uiso 1 1 calc R U . . .
C17_2 C 0.3333(4) 0.4128(3) 0.8582(3) 0.0276(8) Uani 1 1 d . . . . .
H00C_2 H 0.404639 0.416277 0.922025 0.033 Uiso 1 1 calc R U . . .
H00D_2 H 0.300951 0.468543 0.873890 0.033 Uiso 1 1 calc R U . . .
C18_2 C 0.2246(4) 0.2952(3) 0.8320(3) 0.0311(8) Uani 1 1 d . . . . .
H017_2 H 0.189955 0.279587 0.891524 0.037 Uiso 1 1 calc R U . . .
H019_2 H 0.259491 0.239063 0.823618 0.037 Uiso 1 1 calc R U . . .
C19_2 C 0.1157(4) 0.2842(3) 0.7299(3) 0.0313(8) Uani 1 1 d . . . . .
H036_2 H 0.072826 0.332779 0.741709 0.038 Uiso 1 1 calc R U . . .
H037_2 H 0.050797 0.205695 0.711702 0.038 Uiso 1 1 calc R U . . .
C20_2 C 0.1666(4) 0.3177(3) 0.6374(3) 0.0272(8) Uani 1 1 d . . . . .
H02T_2 H 0.201428 0.264449 0.620260 0.033 Uiso 1 1 calc R U . . .
H02U_2 H 0.095465 0.314795 0.573752 0.033 Uiso 1 1 calc R U . . .
C21_2 C 0.1405(4) 0.9116(4) 0.6075(4) 0.0384(11) Uani 1 1 d . . . . .
H013_2 H 0.096223 0.829583 0.605190 0.046 Uiso 1 1 calc R U . . .
H014_2 H 0.111759 0.930042 0.534916 0.046 Uiso 1 1 calc R U . . .
C22_2 C 0.1049(4) 0.9732(4) 0.6831(5) 0.0455(12) Uani 1 1 d . . . . .
H03E_2 H 0.140393 1.054410 0.678049 0.055 Uiso 1 1 calc R U . . .
H03F_2 H 0.009845 0.945884 0.660910 0.055 Uiso 1 1 calc R U . . .
C23_2 C 0.1560(5) 0.9558(4) 0.7971(5) 0.0510(15) Uani 1 1 d . . . . .
H02M_2 H 0.111247 0.876123 0.804349 0.061 Uiso 1 1 calc R U . . .
H02N_2 H 0.137481 1.002155 0.843766 0.061 Uiso 1 1 calc R U . . .
C24_2 C 0.3013(5) 0.9874(4) 0.8325(4) 0.0345(10) Uani 1 1 d . . . . .
H034_2 H 0.331245 0.971129 0.905824 0.041 Uiso 1 1 calc R U . . .
H035_2 H 0.347116 1.068735 0.832199 0.041 Uiso 1 1 calc R U . . .
C25_2 C 0.2525(5) 0.6524(3) 0.2939(3) 0.0287(9) Uani 1 1 d . . . . .
H01F_2 H 0.256244 0.713368 0.250870 0.043 Uiso 1 1 calc R U . . .
H01G_2 H 0.172656 0.626667 0.311369 0.043 Uiso 1 1 calc R U . . .
H01H_2 H 0.254347 0.590037 0.253933 0.043 Uiso 1 1 calc R U . . .
C26_2 C 0.5099(5) 0.7443(4) 0.3773(4) 0.0293(9) Uani 1 1 d . . . . .
H02C_2 H 0.513093 0.684635 0.334485 0.044 Uiso 1 1 calc R U . . .
H02D_2 H 0.582661 0.768481 0.443961 0.044 Uiso 1 1 calc R U . . .
H02E_2 H 0.515212 0.808123 0.337840 0.044 Uiso 1 1 calc R U . . .
C27_2 C 0.8604(4) 0.8961(4) 0.8959(3) 0.0320(9) Uani 1 1 d . . . . .
H01Y_2 H 0.917321 0.862413 0.884926 0.048 Uiso 1 1 calc R U . . .
H01Z_2 H 0.846461 0.880377 0.963862 0.048 Uiso 1 1 calc R U . . .
H011_2 H 0.900223 0.977385 0.896689 0.048 Uiso 1 1 calc R U . . .
C28_2 C 0.7410(4) 0.8499(4) 0.6849(3) 0.0273(8) Uani 1 1 d . . . . .
H038_2 H 0.656116 0.813361 0.630095 0.041 Uiso 1 1 calc R U . . .
H039_2 H 0.795708 0.811489 0.679089 0.041 Uiso 1 1 calc R U . . .
H03A_2 H 0.781122 0.928565 0.675353 0.041 Uiso 1 1 calc R U . . .
C29_2 C 0.2234(4) 0.6537(3) 0.8168(3) 0.0179(7) Uani 1 1 d . . . . .
C30_2 C 0.2892(4) 0.6822(3) 0.9291(3) 0.0180(7) Uani 1 1 d . . . . .
C31_2 C 0.2165(4) 0.6731(3) 0.9949(3) 0.0217(8) Uani 1 1 d . . . . .
H02O_2 H 0.259785 0.690806 1.069433 0.026 Uiso 1 1 calc R U . . .
C32_2 C 0.0826(4) 0.6393(3) 0.9574(3) 0.0252(8) Uani 1 1 d . . . . .
C33_2 C 0.0202(4) 0.6102(3) 0.8472(3) 0.0251(8) Uani 1 1 d . . . . .
H33_2 H -0.070685 0.587082 0.819874 0.030 Uiso 1 1 calc R U . . .
C34_2 C 0.0857(4) 0.6140(3) 0.7771(3) 0.0203(7) Uani 1 1 d . . . . .
C35_2 C 0.4333(4) 0.7216(3) 0.9743(3) 0.0222(8) Uani 1 1 d . . . . .
H02Y_2 H 0.457976 0.661595 0.957545 0.033 Uiso 1 1 calc R U . . .
H02Z_2 H 0.461332 0.741005 1.051510 0.033 Uiso 1 1 calc R U . . .
H030_2 H 0.474355 0.787743 0.943311 0.033 Uiso 1 1 calc R U . . .
C36_2 C 0.0167(4) 0.5784(4) 0.6592(3) 0.0268(8) Uani 1 1 d . . . . .
H01Q_2 H 0.060696 0.635226 0.620622 0.040 Uiso 1 1 calc R U . . .
H01R_2 H -0.072554 0.570525 0.642008 0.040 Uiso 1 1 calc R U . . .
H01S_2 H 0.017321 0.506380 0.638377 0.040 Uiso 1 1 calc R U . . .
C37_2 C 0.0083(5) 0.6336(4) 1.0324(4) 0.0323(10) Uani 1 1 d . . . . .
H02P_2 H 0.008881 0.707510 1.047552 0.048 Uiso 1 1 calc R U . . .
H02Q_2 H 0.048618 0.610702 1.098777 0.048 Uiso 1 1 calc R U . . .
H02R_2 H -0.080887 0.578720 0.999727 0.048 Uiso 1 1 calc R U . . .
C1_2 C 0.5197(4) 0.6531(3) 0.7647(3) 0.0207(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1_1 N9_1 1.758(4) . ?
Fe1_1 C4_1 1.969(4) . ?
Fe1_1 C2_1 1.981(4) . ?
Fe1_1 C1_1 2.003(4) . ?
Fe1_1 C3_1 2.025(4) . ?
B1_1 N4_1 1.567(5) . ?
B1_1 N6_1 1.585(5) . ?
B1_1 C26_1 1.603(6) . ?
B1_1 C25_1 1.624(6) . ?
N1_1 C1_1 1.378(5) . ?
N1_1 C6_1 1.381(5) . ?
N1_1 C13_1 1.480(5) . ?
C2_1 N4_1 1.346(5) . ?
C2_1 N3_1 1.373(5) . ?
N2_1 C1_1 1.357(5) . ?
N2_1 C5_1 1.383(5) . ?
N2_1 B2_1 1.591(5) . ?
B2_1 N8_1 1.575(5) . ?
B2_1 C28_1 1.612(6) . ?
B2_1 C27_1 1.618(6) . ?
C3_1 N6_1 1.356(5) . ?
C3_1 N5_1 1.389(5) . ?
N3_1 C8_1 1.378(5) . ?
N3_1 C14_1 1.465(5) . ?
C4_1 N8_1 1.346(5) . ?
C4_1 N7_1 1.363(5) . ?
N4_1 C7_1 1.405(5) . ?
C5_1 C6_1 1.335(6) . ?
C5_1 H5_1 0.9500 . ?
N5_1 C10_1 1.383(4) . ?
N5_1 C15_1 1.468(4) . ?
C6_1 H6_1 0.9500 . ?
N6_1 C9_1 1.393(5) . ?
C7_1 C8_1 1.341(5) . ?
C7_1 H7_1 0.9500 . ?
N7_1 C12_1 1.382(5) . ?
N7_1 C16_1 1.467(5) . ?
C8_1 H012_1 0.9500 . ?
N8_1 C11_1 1.390(5) . ?
C9_1 C10_1 1.332(5) . ?
C9_1 H9_1 0.9500 . ?
N9_1 C29_1 1.347(5) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.345(5) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.521(5) . ?
C13_1 C17_1 1.527(5) . ?
C13_1 H01X_1 1.0000 . ?
C14_1 C20_1 1.532(6) . ?
C14_1 H027_1 1.0000 . ?
C15_1 C21_1 1.531(5) . ?
C15_1 C16_1 1.532(4) . ?
C15_1 H15_1 1.0000 . ?
C16_1 C24_1 1.539(5) . ?
C16_1 H16_1 1.0000 . ?
C17_1 C18_1 1.529(6) . ?
C17_1 H01I_1 0.9900 . ?
C17_1 H01J_1 0.9900 . ?
C18_1 C19_1 1.521(7) . ?
C18_1 H02J_1 0.9900 . ?
C18_1 H02K_1 0.9900 . ?
C19_1 C20_1 1.537(6) . ?
C19_1 H02F_1 0.9900 . ?
C19_1 H02G_1 0.9900 . ?
C20_1 H03C_1 0.9900 . ?
C20_1 H03D_1 0.9900 . ?
C21_1 C22_1 1.526(5) . ?
C21_1 H025_1 0.9900 . ?
C21_1 H026_1 0.9900 . ?
C22_1 C23_1 1.529(6) . ?
C22_1 H01D_1 0.9900 . ?
C22_1 H01E_1 0.9900 . ?
C23_1 C24_1 1.523(6) . ?
C23_1 H01K_1 0.9900 . ?
C23_1 H01L_1 0.9900 . ?
C24_1 H00A_1 0.9900 . ?
C24_1 H00B_1 0.9900 . ?
C25_1 H02V_1 0.9800 . ?
C25_1 H02W_1 0.9800 . ?
C25_1 H02X_1 0.9800 . ?
C26_1 H01N_1 0.9800 . ?
C26_1 H01O_1 0.9800 . ?
C26_1 H01P_1 0.9800 . ?
C27_1 H031_1 0.9800 . ?
C27_1 H032_1 0.9800 . ?
C27_1 H033_1 0.9800 . ?
C28_1 H01A_1 0.9800 . ?
C28_1 H01B_1 0.9800 . ?
C28_1 H01C_1 0.9800 . ?
C29_1 C30_1 1.415(6) . ?
C29_1 C34_1 1.421(6) . ?
C30_1 C31_1 1.377(6) . ?
C30_1 C35_1 1.510(6) . ?
C31_1 C32_1 1.388(6) . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.396(6) . ?
C32_1 C37_1 1.511(6) . ?
C33_1 C34_1 1.369(6) . ?
C33_1 H02S_1 0.9500 . ?
C34_1 C36_1 1.517(6) . ?
C35_1 H01T_1 0.9800 . ?
C35_1 H01U_1 0.9800 . ?
C35_1 H01V_1 0.9800 . ?
C36_1 H028_1 0.9800 . ?
C36_1 H029_1 0.9800 . ?
C36_1 H02A_1 0.9800 . ?
C37_1 H022_1 0.9800 . ?
C37_1 H023_1 0.9800 . ?
C37_1 H024_1 0.9800 . ?
Fe1_2 N9_2 1.730(4) . ?
Fe1_2 C4_2 1.975(4) . ?
Fe1_2 C1_2 1.991(4) . ?
Fe1_2 C2_2 1.993(4) . ?
Fe1_2 C3_2 2.041(4) . ?
B1_2 N4_2 1.563(5) . ?
B1_2 N6_2 1.583(5) . ?
B1_2 C26_2 1.621(6) . ?
B1_2 C25_2 1.626(6) . ?
N1_2 C6_2 1.378(5) . ?
N1_2 C1_2 1.386(5) . ?
N1_2 C13_2 1.485(5) . ?
C2_2 N4_2 1.343(5) . ?
C2_2 N3_2 1.364(5) . ?
N2_2 C1_2 1.351(6) . ?
N2_2 C5_2 1.382(5) . ?
N2_2 B2_2 1.596(6) . ?
B2_2 N8_2 1.564(5) . ?
B2_2 C27_2 1.605(6) . ?
B2_2 C28_2 1.623(6) . ?
C3_2 N6_2 1.357(5) . ?
C3_2 N5_2 1.383(5) . ?
N3_2 C8_2 1.385(5) . ?
N3_2 C14_2 1.476(5) . ?
C4_2 N8_2 1.349(5) . ?
C4_2 N7_2 1.362(5) . ?
N4_2 C7_2 1.392(5) . ?
C5_2 C6_2 1.342(6) . ?
C5_2 H01M_2 0.9500 . ?
N5_2 C10_2 1.384(5) . ?
N5_2 C15_2 1.475(5) . ?
C6_2 H02B_2 0.9500 . ?
N6_2 C9_2 1.381(5) . ?
C7_2 C8_2 1.345(5) . ?
C7_2 H7_2 0.9500 . ?
N7_2 C12_2 1.386(5) . ?
N7_2 C16_2 1.456(5) . ?
C8_2 H8_2 0.9500 . ?
N8_2 C11_2 1.393(5) . ?
C9_2 C10_2 1.333(6) . ?
C9_2 H03G_2 0.9500 . ?
N9_2 C29_2 1.340(5) . ?
C10_2 H020_2 0.9500 . ?
C11_2 C12_2 1.347(6) . ?
C11_2 H02I_2 0.9500 . ?
C12_2 H02L_2 0.9500 . ?
C13_2 C14_2 1.515(5) . ?
C13_2 C17_2 1.534(5) . ?
C13_2 H02H_2 1.0000 . ?
C14_2 C20_2 1.530(5) . ?
C14_2 H03B_2 1.0000 . ?
C15_2 C16_2 1.519(5) . ?
C15_2 C21_2 1.524(5) . ?
C15_2 H01W_2 1.0000 . ?
C16_2 C24_2 1.535(5) . ?
C16_2 H021_2 1.0000 . ?
C17_2 C18_2 1.530(6) . ?
C17_2 H00C_2 0.9900 . ?
C17_2 H00D_2 0.9900 . ?
C18_2 C19_2 1.530(6) . ?
C18_2 H017_2 0.9900 . ?
C18_2 H019_2 0.9900 . ?
C19_2 C20_2 1.531(6) . ?
C19_2 H036_2 0.9900 . ?
C19_2 H037_2 0.9900 . ?
C20_2 H02T_2 0.9900 . ?
C20_2 H02U_2 0.9900 . ?
C21_2 C22_2 1.532(6) . ?
C21_2 H013_2 0.9900 . ?
C21_2 H014_2 0.9900 . ?
C22_2 C23_2 1.514(8) . ?
C22_2 H03E_2 0.9900 . ?
C22_2 H03F_2 0.9900 . ?
C23_2 C24_2 1.529(7) . ?
C23_2 H02M_2 0.9900 . ?
C23_2 H02N_2 0.9900 . ?
C24_2 H034_2 0.9900 . ?
C24_2 H035_2 0.9900 . ?
C25_2 H01F_2 0.9800 . ?
C25_2 H01G_2 0.9800 . ?
C25_2 H01H_2 0.9800 . ?
C26_2 H02C_2 0.9800 . ?
C26_2 H02D_2 0.9800 . ?
C26_2 H02E_2 0.9800 . ?
C27_2 H01Y_2 0.9800 . ?
C27_2 H01Z_2 0.9800 . ?
C27_2 H011_2 0.9800 . ?
C28_2 H038_2 0.9800 . ?
C28_2 H039_2 0.9800 . ?
C28_2 H03A_2 0.9800 . ?
C29_2 C30_2 1.433(5) . ?
C29_2 C34_2 1.433(5) . ?
C30_2 C31_2 1.386(6) . ?
C30_2 C35_2 1.503(6) . ?
C31_2 C32_2 1.399(6) . ?
C31_2 H02O_2 0.9500 . ?
C32_2 C33_2 1.405(6) . ?
C32_2 C37_2 1.509(6) . ?
C33_2 C34_2 1.377(6) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C36_2 1.510(5) . ?
C35_2 H02Y_2 0.9800 . ?
C35_2 H02Z_2 0.9800 . ?
C35_2 H030_2 0.9800 . ?
C36_2 H01Q_2 0.9800 . ?
C36_2 H01R_2 0.9800 . ?
C36_2 H01S_2 0.9800 . ?
C37_2 H02P_2 0.9800 . ?
C37_2 H02Q_2 0.9800 . ?
C37_2 H02R_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9_1 Fe1_1 C4_1 98.59(16) . . ?
N9_1 Fe1_1 C2_1 107.16(17) . . ?
C4_1 Fe1_1 C2_1 154.19(16) . . ?
N9_1 Fe1_1 C1_1 99.67(16) . . ?
C4_1 Fe1_1 C1_1 88.02(16) . . ?
C2_1 Fe1_1 C1_1 85.96(16) . . ?
N9_1 Fe1_1 C3_1 111.73(16) . . ?
C4_1 Fe1_1 C3_1 85.03(15) . . ?
C2_1 Fe1_1 C3_1 87.10(15) . . ?
C1_1 Fe1_1 C3_1 148.51(15) . . ?
N4_1 B1_1 N6_1 108.3(3) . . ?
N4_1 B1_1 C26_1 111.6(3) . . ?
N6_1 B1_1 C26_1 111.0(3) . . ?
N4_1 B1_1 C25_1 106.9(3) . . ?
N6_1 B1_1 C25_1 108.0(3) . . ?
C26_1 B1_1 C25_1 110.9(3) . . ?
C1_1 N1_1 C6_1 109.7(3) . . ?
C1_1 N1_1 C13_1 132.0(3) . . ?
C6_1 N1_1 C13_1 118.3(3) . . ?
N4_1 C2_1 N3_1 105.7(3) . . ?
N4_1 C2_1 Fe1_1 129.4(3) . . ?
N3_1 C2_1 Fe1_1 124.1(3) . . ?
C1_1 N2_1 C5_1 109.6(3) . . ?
C1_1 N2_1 B2_1 127.4(3) . . ?
C5_1 N2_1 B2_1 122.7(3) . . ?
N8_1 B2_1 N2_1 104.4(3) . . ?
N8_1 B2_1 C28_1 109.9(3) . . ?
N2_1 B2_1 C28_1 109.2(3) . . ?
N8_1 B2_1 C27_1 110.3(3) . . ?
N2_1 B2_1 C27_1 110.6(3) . . ?
C28_1 B2_1 C27_1 112.2(3) . . ?
N6_1 C3_1 N5_1 105.2(3) . . ?
N6_1 C3_1 Fe1_1 124.4(3) . . ?
N5_1 C3_1 Fe1_1 129.5(3) . . ?
C2_1 N3_1 C8_1 110.5(3) . . ?
C2_1 N3_1 C14_1 121.9(3) . . ?
C8_1 N3_1 C14_1 127.5(3) . . ?
N8_1 C4_1 N7_1 106.4(3) . . ?
N8_1 C4_1 Fe1_1 128.1(3) . . ?
N7_1 C4_1 Fe1_1 125.5(3) . . ?
C2_1 N4_1 C7_1 109.2(3) . . ?
C2_1 N4_1 B1_1 128.2(3) . . ?
C7_1 N4_1 B1_1 121.6(3) . . ?
C6_1 C5_1 N2_1 108.3(4) . . ?
C6_1 C5_1 H5_1 125.9 . . ?
N2_1 C5_1 H5_1 125.9 . . ?
C10_1 N5_1 C3_1 109.9(3) . . ?
C10_1 N5_1 C15_1 118.9(3) . . ?
C3_1 N5_1 C15_1 130.8(3) . . ?
C5_1 C6_1 N1_1 107.1(3) . . ?
C5_1 C6_1 H6_1 126.4 . . ?
N1_1 C6_1 H6_1 126.4 . . ?
C3_1 N6_1 C9_1 109.3(3) . . ?
C3_1 N6_1 B1_1 132.2(3) . . ?
C9_1 N6_1 B1_1 118.2(3) . . ?
C8_1 C7_1 N4_1 107.8(3) . . ?
C8_1 C7_1 H7_1 126.1 . . ?
N4_1 C7_1 H7_1 126.1 . . ?
C4_1 N7_1 C12_1 110.1(3) . . ?
C4_1 N7_1 C16_1 121.5(3) . . ?
C12_1 N7_1 C16_1 128.4(3) . . ?
C7_1 C8_1 N3_1 106.7(3) . . ?
C7_1 C8_1 H012_1 126.6 . . ?
N3_1 C8_1 H012_1 126.6 . . ?
C4_1 N8_1 C11_1 108.8(3) . . ?
C4_1 N8_1 B2_1 124.2(3) . . ?
C11_1 N8_1 B2_1 127.0(3) . . ?
C10_1 C9_1 N6_1 108.7(3) . . ?
C10_1 C9_1 H9_1 125.7 . . ?
N6_1 C9_1 H9_1 125.7 . . ?
C29_1 N9_1 Fe1_1 162.7(3) . . ?
C9_1 C10_1 N5_1 106.9(3) . . ?
C9_1 C10_1 H10_1 126.6 . . ?
N5_1 C10_1 H10_1 126.6 . . ?
C12_1 C11_1 N8_1 108.4(3) . . ?
C12_1 C11_1 H11_1 125.8 . . ?
N8_1 C11_1 H11_1 125.8 . . ?
C11_1 C12_1 N7_1 106.2(3) . . ?
C11_1 C12_1 H12_1 126.9 . . ?
N7_1 C12_1 H12_1 126.9 . . ?
N1_1 C13_1 C14_1 114.5(3) . . ?
N1_1 C13_1 C17_1 111.6(3) . . ?
C14_1 C13_1 C17_1 109.3(3) . . ?
N1_1 C13_1 H01X_1 107.0 . . ?
C14_1 C13_1 H01X_1 107.0 . . ?
C17_1 C13_1 H01X_1 107.0 . . ?
N3_1 C14_1 C13_1 113.3(3) . . ?
N3_1 C14_1 C20_1 111.9(3) . . ?
C13_1 C14_1 C20_1 109.1(3) . . ?
N3_1 C14_1 H027_1 107.4 . . ?
C13_1 C14_1 H027_1 107.4 . . ?
C20_1 C14_1 H027_1 107.4 . . ?
N5_1 C15_1 C21_1 111.4(3) . . ?
N5_1 C15_1 C16_1 115.4(3) . . ?
C21_1 C15_1 C16_1 109.0(3) . . ?
N5_1 C15_1 H15_1 106.9 . . ?
C21_1 C15_1 H15_1 106.9 . . ?
C16_1 C15_1 H15_1 106.9 . . ?
N7_1 C16_1 C15_1 111.3(3) . . ?
N7_1 C16_1 C24_1 113.0(3) . . ?
C15_1 C16_1 C24_1 108.8(3) . . ?
N7_1 C16_1 H16_1 107.9 . . ?
C15_1 C16_1 H16_1 107.9 . . ?
C24_1 C16_1 H16_1 107.9 . . ?
C13_1 C17_1 C18_1 110.3(3) . . ?
C13_1 C17_1 H01I_1 109.6 . . ?
C18_1 C17_1 H01I_1 109.6 . . ?
C13_1 C17_1 H01J_1 109.6 . . ?
C18_1 C17_1 H01J_1 109.6 . . ?
H01I_1 C17_1 H01J_1 108.1 . . ?
C19_1 C18_1 C17_1 111.2(3) . . ?
C19_1 C18_1 H02J_1 109.4 . . ?
C17_1 C18_1 H02J_1 109.4 . . ?
C19_1 C18_1 H02K_1 109.4 . . ?
C17_1 C18_1 H02K_1 109.4 . . ?
H02J_1 C18_1 H02K_1 108.0 . . ?
C18_1 C19_1 C20_1 111.3(4) . . ?
C18_1 C19_1 H02F_1 109.4 . . ?
C20_1 C19_1 H02F_1 109.4 . . ?
C18_1 C19_1 H02G_1 109.4 . . ?
C20_1 C19_1 H02G_1 109.4 . . ?
H02F_1 C19_1 H02G_1 108.0 . . ?
C14_1 C20_1 C19_1 109.9(4) . . ?
C14_1 C20_1 H03C_1 109.7 . . ?
C19_1 C20_1 H03C_1 109.7 . . ?
C14_1 C20_1 H03D_1 109.7 . . ?
C19_1 C20_1 H03D_1 109.7 . . ?
H03C_1 C20_1 H03D_1 108.2 . . ?
C22_1 C21_1 C15_1 110.7(3) . . ?
C22_1 C21_1 H025_1 109.5 . . ?
C15_1 C21_1 H025_1 109.5 . . ?
C22_1 C21_1 H026_1 109.5 . . ?
C15_1 C21_1 H026_1 109.5 . . ?
H025_1 C21_1 H026_1 108.1 . . ?
C21_1 C22_1 C23_1 111.8(3) . . ?
C21_1 C22_1 H01D_1 109.3 . . ?
C23_1 C22_1 H01D_1 109.3 . . ?
C21_1 C22_1 H01E_1 109.3 . . ?
C23_1 C22_1 H01E_1 109.3 . . ?
H01D_1 C22_1 H01E_1 107.9 . . ?
C24_1 C23_1 C22_1 110.9(3) . . ?
C24_1 C23_1 H01K_1 109.5 . . ?
C22_1 C23_1 H01K_1 109.5 . . ?
C24_1 C23_1 H01L_1 109.5 . . ?
C22_1 C23_1 H01L_1 109.5 . . ?
H01K_1 C23_1 H01L_1 108.0 . . ?
C23_1 C24_1 C16_1 109.5(3) . . ?
C23_1 C24_1 H00A_1 109.8 . . ?
C16_1 C24_1 H00A_1 109.8 . . ?
C23_1 C24_1 H00B_1 109.8 . . ?
C16_1 C24_1 H00B_1 109.8 . . ?
H00A_1 C24_1 H00B_1 108.2 . . ?
B1_1 C25_1 H02V_1 109.5 . . ?
B1_1 C25_1 H02W_1 109.5 . . ?
H02V_1 C25_1 H02W_1 109.5 . . ?
B1_1 C25_1 H02X_1 109.5 . . ?
H02V_1 C25_1 H02X_1 109.5 . . ?
H02W_1 C25_1 H02X_1 109.5 . . ?
B1_1 C26_1 H01N_1 109.5 . . ?
B1_1 C26_1 H01O_1 109.5 . . ?
H01N_1 C26_1 H01O_1 109.5 . . ?
B1_1 C26_1 H01P_1 109.5 . . ?
H01N_1 C26_1 H01P_1 109.5 . . ?
H01O_1 C26_1 H01P_1 109.5 . . ?
B2_1 C27_1 H031_1 109.5 . . ?
B2_1 C27_1 H032_1 109.5 . . ?
H031_1 C27_1 H032_1 109.5 . . ?
B2_1 C27_1 H033_1 109.5 . . ?
H031_1 C27_1 H033_1 109.5 . . ?
H032_1 C27_1 H033_1 109.5 . . ?
B2_1 C28_1 H01A_1 109.5 . . ?
B2_1 C28_1 H01B_1 109.5 . . ?
H01A_1 C28_1 H01B_1 109.5 . . ?
B2_1 C28_1 H01C_1 109.5 . . ?
H01A_1 C28_1 H01C_1 109.5 . . ?
H01B_1 C28_1 H01C_1 109.5 . . ?
N9_1 C29_1 C30_1 124.2(4) . . ?
N9_1 C29_1 C34_1 116.4(4) . . ?
C30_1 C29_1 C34_1 119.4(4) . . ?
C31_1 C30_1 C29_1 118.5(4) . . ?
C31_1 C30_1 C35_1 120.7(4) . . ?
C29_1 C30_1 C35_1 120.7(4) . . ?
C30_1 C31_1 C32_1 122.9(4) . . ?
C30_1 C31_1 H31_1 118.5 . . ?
C32_1 C31_1 H31_1 118.5 . . ?
C31_1 C32_1 C33_1 117.6(4) . . ?
C31_1 C32_1 C37_1 121.2(4) . . ?
C33_1 C32_1 C37_1 121.2(4) . . ?
C34_1 C33_1 C32_1 122.3(4) . . ?
C34_1 C33_1 H02S_1 118.9 . . ?
C32_1 C33_1 H02S_1 118.9 . . ?
C33_1 C34_1 C29_1 119.2(4) . . ?
C33_1 C34_1 C36_1 121.7(4) . . ?
C29_1 C34_1 C36_1 119.2(4) . . ?
C30_1 C35_1 H01T_1 109.5 . . ?
C30_1 C35_1 H01U_1 109.5 . . ?
H01T_1 C35_1 H01U_1 109.5 . . ?
C30_1 C35_1 H01V_1 109.5 . . ?
H01T_1 C35_1 H01V_1 109.5 . . ?
H01U_1 C35_1 H01V_1 109.5 . . ?
C34_1 C36_1 H028_1 109.5 . . ?
C34_1 C36_1 H029_1 109.5 . . ?
H028_1 C36_1 H029_1 109.5 . . ?
C34_1 C36_1 H02A_1 109.5 . . ?
H028_1 C36_1 H02A_1 109.5 . . ?
H029_1 C36_1 H02A_1 109.5 . . ?
C32_1 C37_1 H022_1 109.5 . . ?
C32_1 C37_1 H023_1 109.5 . . ?
H022_1 C37_1 H023_1 109.5 . . ?
C32_1 C37_1 H024_1 109.5 . . ?
H022_1 C37_1 H024_1 109.5 . . ?
H023_1 C37_1 H024_1 109.5 . . ?
N2_1 C1_1 N1_1 105.3(3) . . ?
N2_1 C1_1 Fe1_1 123.3(3) . . ?
N1_1 C1_1 Fe1_1 131.3(3) . . ?
N9_2 Fe1_2 C4_2 99.29(15) . . ?
N9_2 Fe1_2 C1_2 98.18(17) . . ?
C4_2 Fe1_2 C1_2 88.03(16) . . ?
N9_2 Fe1_2 C2_2 107.57(16) . . ?
C4_2 Fe1_2 C2_2 153.01(16) . . ?
C1_2 Fe1_2 C2_2 85.63(16) . . ?
N9_2 Fe1_2 C3_2 113.33(16) . . ?
C4_2 Fe1_2 C3_2 84.57(15) . . ?
C1_2 Fe1_2 C3_2 148.39(16) . . ?
C2_2 Fe1_2 C3_2 87.20(15) . . ?
N4_2 B1_2 N6_2 109.3(3) . . ?
N4_2 B1_2 C26_2 110.6(3) . . ?
N6_2 B1_2 C26_2 110.7(3) . . ?
N4_2 B1_2 C25_2 108.0(3) . . ?
N6_2 B1_2 C25_2 107.2(3) . . ?
C26_2 B1_2 C25_2 110.9(3) . . ?
C6_2 N1_2 C1_2 109.5(3) . . ?
C6_2 N1_2 C13_2 119.1(3) . . ?
C1_2 N1_2 C13_2 131.4(3) . . ?
N4_2 C2_2 N3_2 106.5(3) . . ?
N4_2 C2_2 Fe1_2 129.5(3) . . ?
N3_2 C2_2 Fe1_2 123.0(3) . . ?
C1_2 N2_2 C5_2 110.1(3) . . ?
C1_2 N2_2 B2_2 127.0(3) . . ?
C5_2 N2_2 B2_2 122.6(3) . . ?
N8_2 B2_2 N2_2 105.4(3) . . ?
N8_2 B2_2 C27_2 110.6(3) . . ?
N2_2 B2_2 C27_2 110.0(3) . . ?
N8_2 B2_2 C28_2 109.1(3) . . ?
N2_2 B2_2 C28_2 109.0(3) . . ?
C27_2 B2_2 C28_2 112.5(4) . . ?
N6_2 C3_2 N5_2 105.0(3) . . ?
N6_2 C3_2 Fe1_2 123.9(3) . . ?
N5_2 C3_2 Fe1_2 130.2(3) . . ?
C2_2 N3_2 C8_2 110.1(3) . . ?
C2_2 N3_2 C14_2 122.5(3) . . ?
C8_2 N3_2 C14_2 127.1(3) . . ?
N8_2 C4_2 N7_2 106.5(3) . . ?
N8_2 C4_2 Fe1_2 127.7(3) . . ?
N7_2 C4_2 Fe1_2 125.7(3) . . ?
C2_2 N4_2 C7_2 108.8(3) . . ?
C2_2 N4_2 B1_2 127.5(3) . . ?
C7_2 N4_2 B1_2 122.5(3) . . ?
C6_2 C5_2 N2_2 107.7(4) . . ?
C6_2 C5_2 H01M_2 126.1 . . ?
N2_2 C5_2 H01M_2 126.1 . . ?
C3_2 N5_2 C10_2 109.8(3) . . ?
C3_2 N5_2 C15_2 131.2(3) . . ?
C10_2 N5_2 C15_2 118.5(3) . . ?
C5_2 C6_2 N1_2 107.4(4) . . ?
C5_2 C6_2 H02B_2 126.3 . . ?
N1_2 C6_2 H02B_2 126.3 . . ?
C3_2 N6_2 C9_2 109.7(3) . . ?
C3_2 N6_2 B1_2 132.3(3) . . ?
C9_2 N6_2 B1_2 117.6(3) . . ?
C8_2 C7_2 N4_2 108.5(3) . . ?
C8_2 C7_2 H7_2 125.8 . . ?
N4_2 C7_2 H7_2 125.8 . . ?
C4_2 N7_2 C12_2 110.2(3) . . ?
C4_2 N7_2 C16_2 122.2(3) . . ?
C12_2 N7_2 C16_2 127.5(3) . . ?
C7_2 C8_2 N3_2 106.1(3) . . ?
C7_2 C8_2 H8_2 127.0 . . ?
N3_2 C8_2 H8_2 127.0 . . ?
C4_2 N8_2 C11_2 108.7(3) . . ?
C4_2 N8_2 B2_2 124.2(3) . . ?
C11_2 N8_2 B2_2 127.0(3) . . ?
C10_2 C9_2 N6_2 108.6(4) . . ?
C10_2 C9_2 H03G_2 125.7 . . ?
N6_2 C9_2 H03G_2 125.7 . . ?
C29_2 N9_2 Fe1_2 162.2(3) . . ?
C9_2 C10_2 N5_2 106.8(3) . . ?
C9_2 C10_2 H020_2 126.6 . . ?
N5_2 C10_2 H020_2 126.6 . . ?
C12_2 C11_2 N8_2 108.6(3) . . ?
C12_2 C11_2 H02I_2 125.7 . . ?
N8_2 C11_2 H02I_2 125.7 . . ?
C11_2 C12_2 N7_2 106.0(3) . . ?
C11_2 C12_2 H02L_2 127.0 . . ?
N7_2 C12_2 H02L_2 127.0 . . ?
N1_2 C13_2 C14_2 115.1(3) . . ?
N1_2 C13_2 C17_2 111.9(3) . . ?
C14_2 C13_2 C17_2 108.8(3) . . ?
N1_2 C13_2 H02H_2 106.9 . . ?
C14_2 C13_2 H02H_2 106.9 . . ?
C17_2 C13_2 H02H_2 106.9 . . ?
N3_2 C14_2 C13_2 112.4(3) . . ?
N3_2 C14_2 C20_2 113.1(3) . . ?
C13_2 C14_2 C20_2 109.9(3) . . ?
N3_2 C14_2 H03B_2 107.0 . . ?
C13_2 C14_2 H03B_2 107.0 . . ?
C20_2 C14_2 H03B_2 107.0 . . ?
N5_2 C15_2 C16_2 114.8(3) . . ?
N5_2 C15_2 C21_2 111.3(3) . . ?
C16_2 C15_2 C21_2 110.3(3) . . ?
N5_2 C15_2 H01W_2 106.7 . . ?
C16_2 C15_2 H01W_2 106.7 . . ?
C21_2 C15_2 H01W_2 106.7 . . ?
N7_2 C16_2 C15_2 112.5(3) . . ?
N7_2 C16_2 C24_2 112.6(3) . . ?
C15_2 C16_2 C24_2 109.3(3) . . ?
N7_2 C16_2 H021_2 107.4 . . ?
C15_2 C16_2 H021_2 107.4 . . ?
C24_2 C16_2 H021_2 107.4 . . ?
C18_2 C17_2 C13_2 110.0(3) . . ?
C18_2 C17_2 H00C_2 109.7 . . ?
C13_2 C17_2 H00C_2 109.7 . . ?
C18_2 C17_2 H00D_2 109.7 . . ?
C13_2 C17_2 H00D_2 109.7 . . ?
H00C_2 C17_2 H00D_2 108.2 . . ?
C17_2 C18_2 C19_2 111.3(3) . . ?
C17_2 C18_2 H017_2 109.4 . . ?
C19_2 C18_2 H017_2 109.4 . . ?
C17_2 C18_2 H019_2 109.4 . . ?
C19_2 C18_2 H019_2 109.4 . . ?
H017_2 C18_2 H019_2 108.0 . . ?
C18_2 C19_2 C20_2 111.4(3) . . ?
C18_2 C19_2 H036_2 109.3 . . ?
C20_2 C19_2 H036_2 109.3 . . ?
C18_2 C19_2 H037_2 109.3 . . ?
C20_2 C19_2 H037_2 109.3 . . ?
H036_2 C19_2 H037_2 108.0 . . ?
C14_2 C20_2 C19_2 109.5(3) . . ?
C14_2 C20_2 H02T_2 109.8 . . ?
C19_2 C20_2 H02T_2 109.8 . . ?
C14_2 C20_2 H02U_2 109.8 . . ?
C19_2 C20_2 H02U_2 109.8 . . ?
H02T_2 C20_2 H02U_2 108.2 . . ?
C15_2 C21_2 C22_2 110.0(3) . . ?
C15_2 C21_2 H013_2 109.7 . . ?
C22_2 C21_2 H013_2 109.7 . . ?
C15_2 C21_2 H014_2 109.7 . . ?
C22_2 C21_2 H014_2 109.7 . . ?
H013_2 C21_2 H014_2 108.2 . . ?
C23_2 C22_2 C21_2 112.1(4) . . ?
C23_2 C22_2 H03E_2 109.2 . . ?
C21_2 C22_2 H03E_2 109.2 . . ?
C23_2 C22_2 H03F_2 109.2 . . ?
C21_2 C22_2 H03F_2 109.2 . . ?
H03E_2 C22_2 H03F_2 107.9 . . ?
C22_2 C23_2 C24_2 111.4(4) . . ?
C22_2 C23_2 H02M_2 109.4 . . ?
C24_2 C23_2 H02M_2 109.4 . . ?
C22_2 C23_2 H02N_2 109.4 . . ?
C24_2 C23_2 H02N_2 109.4 . . ?
H02M_2 C23_2 H02N_2 108.0 . . ?
C23_2 C24_2 C16_2 109.8(4) . . ?
C23_2 C24_2 H034_2 109.7 . . ?
C16_2 C24_2 H034_2 109.7 . . ?
C23_2 C24_2 H035_2 109.7 . . ?
C16_2 C24_2 H035_2 109.7 . . ?
H034_2 C24_2 H035_2 108.2 . . ?
B1_2 C25_2 H01F_2 109.5 . . ?
B1_2 C25_2 H01G_2 109.5 . . ?
H01F_2 C25_2 H01G_2 109.5 . . ?
B1_2 C25_2 H01H_2 109.5 . . ?
H01F_2 C25_2 H01H_2 109.5 . . ?
H01G_2 C25_2 H01H_2 109.5 . . ?
B1_2 C26_2 H02C_2 109.5 . . ?
B1_2 C26_2 H02D_2 109.5 . . ?
H02C_2 C26_2 H02D_2 109.5 . . ?
B1_2 C26_2 H02E_2 109.5 . . ?
H02C_2 C26_2 H02E_2 109.5 . . ?
H02D_2 C26_2 H02E_2 109.5 . . ?
B2_2 C27_2 H01Y_2 109.5 . . ?
B2_2 C27_2 H01Z_2 109.5 . . ?
H01Y_2 C27_2 H01Z_2 109.5 . . ?
B2_2 C27_2 H011_2 109.5 . . ?
H01Y_2 C27_2 H011_2 109.5 . . ?
H01Z_2 C27_2 H011_2 109.5 . . ?
B2_2 C28_2 H038_2 109.5 . . ?
B2_2 C28_2 H039_2 109.5 . . ?
H038_2 C28_2 H039_2 109.5 . . ?
B2_2 C28_2 H03A_2 109.5 . . ?
H038_2 C28_2 H03A_2 109.5 . . ?
H039_2 C28_2 H03A_2 109.5 . . ?
N9_2 C29_2 C30_2 124.4(4) . . ?
N9_2 C29_2 C34_2 116.3(3) . . ?
C30_2 C29_2 C34_2 119.2(3) . . ?
C31_2 C30_2 C29_2 118.2(4) . . ?
C31_2 C30_2 C35_2 120.8(3) . . ?
C29_2 C30_2 C35_2 121.0(3) . . ?
C30_2 C31_2 C32_2 123.4(4) . . ?
C30_2 C31_2 H02O_2 118.3 . . ?
C32_2 C31_2 H02O_2 118.3 . . ?
C31_2 C32_2 C33_2 117.3(4) . . ?
C31_2 C32_2 C37_2 121.3(4) . . ?
C33_2 C32_2 C37_2 121.4(4) . . ?
C34_2 C33_2 C32_2 122.5(4) . . ?
C34_2 C33_2 H33_2 118.7 . . ?
C32_2 C33_2 H33_2 118.7 . . ?
C33_2 C34_2 C29_2 119.3(3) . . ?
C33_2 C34_2 C36_2 121.9(4) . . ?
C29_2 C34_2 C36_2 118.8(3) . . ?
C30_2 C35_2 H02Y_2 109.5 . . ?
C30_2 C35_2 H02Z_2 109.5 . . ?
H02Y_2 C35_2 H02Z_2 109.5 . . ?
C30_2 C35_2 H030_2 109.5 . . ?
H02Y_2 C35_2 H030_2 109.5 . . ?
H02Z_2 C35_2 H030_2 109.5 . . ?
C34_2 C36_2 H01Q_2 109.5 . . ?
C34_2 C36_2 H01R_2 109.5 . . ?
H01Q_2 C36_2 H01R_2 109.5 . . ?
C34_2 C36_2 H01S_2 109.5 . . ?
H01Q_2 C36_2 H01S_2 109.5 . . ?
H01R_2 C36_2 H01S_2 109.5 . . ?
C32_2 C37_2 H02P_2 109.5 . . ?
C32_2 C37_2 H02Q_2 109.5 . . ?
H02P_2 C37_2 H02Q_2 109.5 . . ?
C32_2 C37_2 H02R_2 109.5 . . ?
H02P_2 C37_2 H02R_2 109.5 . . ?
H02Q_2 C37_2 H02R_2 109.5 . . ?
N2_2 C1_2 N1_2 105.3(3) . . ?
N2_2 C1_2 Fe1_2 123.9(3) . . ?
N1_2 C1_2 Fe1_2 130.8(3) . . ?

_refine_diff_density_max         0.839
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_jd_7_47_hex_freeze_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2332150'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H54 B2 Fe N10'
_chemical_formula_sum            'C42 H54 B2 Fe N10'
_chemical_formula_weight         776.42
_chemical_absolute_configuration rmad
_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'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.6416(15)
_cell_length_b                   13.0001(15)
_cell_length_c                   16.3745(19)
_cell_angle_alpha                84.431(5)
_cell_angle_beta                 71.236(3)
_cell_angle_gamma                66.087(3)
_cell_volume                     2143.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5305
_cell_measurement_theta_min      2.628
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81837
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.548
_diffrn_reflns_theta_min         2.629
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                27191
_reflns_number_total             28472
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 12659 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         28472
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.4610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0815
_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.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
  C23(H23A,H23B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C41(H41),
  C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C41(H41)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C),
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_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_1 Fe 0.65313(2) 0.68525(2) 0.27323(2) 0.01251(5) Uani 1 1 d . . . . .
B1_1 B 0.8871(2) 0.39742(19) 0.19200(14) 0.0174(4) Uani 1 1 d . . . . .
N1_1 N 0.73298(17) 0.76484(14) 0.40608(10) 0.0167(3) Uani 1 1 d . . . . .
C1_1 C 0.73197(19) 0.76118(16) 0.32291(12) 0.0150(3) Uani 1 1 d . . . . .
C2_1 C 0.73563(19) 0.54448(16) 0.32379(12) 0.0152(3) Uani 1 1 d . . . . .
N2_1 N 0.79640(17) 0.82674(14) 0.27759(11) 0.0171(3) Uani 1 1 d . . . . .
B2_1 B 0.8584(2) 0.8403(2) 0.17730(15) 0.0183(4) Uani 1 1 d . . . . .
C3_1 C 0.68243(19) 0.54851(16) 0.13690(12) 0.0146(3) Uani 1 1 d . . . . .
N3_1 N 0.71651(16) 0.53877(13) 0.41067(10) 0.0153(3) Uani 1 1 d . . . . .
C4_1 C 0.65625(19) 0.82129(16) 0.14340(12) 0.0150(3) Uani 1 1 d . . . . .
N4_1 N 0.81556(17) 0.43986(14) 0.28918(10) 0.0150(3) Uani 1 1 d . . . . .
C5_1 C 0.8348(2) 0.87001(18) 0.33362(14) 0.0219(4) Uani 1 1 d . . . . .
H5_1 H 0.881033 0.918267 0.318373 0.026 Uiso 1 1 calc R U . . .
N5_1 N 0.66839(16) 0.57004(14) 0.05541(10) 0.0157(3) Uani 1 1 d . . . . .
C6_1 C 0.7961(2) 0.83272(19) 0.41266(13) 0.0231(4) Uani 1 1 d . . . . .
H6_1 H 0.809337 0.849437 0.463295 0.028 Uiso 1 1 calc R U . . .
N6_1 N 0.80683(17) 0.47196(15) 0.12801(10) 0.0166(3) Uani 1 1 d . . . . .
C7_1 C 0.8480(2) 0.36929(17) 0.35538(13) 0.0196(4) Uani 1 1 d . . . . .
H7_1 H 0.904132 0.291451 0.348466 0.024 Uiso 1 1 calc R U . . .
N7_1 N 0.63520(17) 0.79811(14) 0.07162(10) 0.0168(3) Uani 1 1 d . . . . .
C8_1 C 0.7863(2) 0.42998(17) 0.43097(13) 0.0198(4) Uani 1 1 d . . . . .
H8_1 H 0.789964 0.403480 0.486596 0.024 Uiso 1 1 calc R U . . .
N8_1 N 0.77719(17) 0.82369(14) 0.12076(11) 0.0162(3) Uani 1 1 d . . . . .
C9_1 C 0.8707(2) 0.44594(18) 0.04015(12) 0.0212(4) Uani 1 1 d . . . . .
H9_1 H 0.959701 0.394964 0.015328 0.025 Uiso 1 1 calc R U . . .
N9_1 N 0.59095(16) 0.60325(13) 0.21114(10) 0.0146(3) Uani 1 1 d . . . . .
C10_1 C 0.7866(2) 0.50433(18) -0.00387(12) 0.0202(4) Uani 1 1 d . . . . .
H10_1 H 0.804834 0.501122 -0.064663 0.024 Uiso 1 1 calc R U . . .
N10_1 N 0.56951(16) 0.83105(14) 0.22382(10) 0.0141(3) Uani 1 1 d . . . . .
C11_1 C 0.8321(2) 0.80255(18) 0.03173(13) 0.0211(4) Uani 1 1 d . . . . .
H11_1 H 0.916931 0.799326 -0.001958 0.025 Uiso 1 1 calc R U . . .
C12_1 C 0.7450(2) 0.78742(18) 0.00122(12) 0.0200(4) Uani 1 1 d . . . . .
H12_1 H 0.756743 0.772361 -0.057196 0.024 Uiso 1 1 calc R U . . .
C13_1 C 0.67229(18) 0.71616(16) 0.48506(11) 0.0166(3) Uani 1 1 d . . . . .
H13_1 H 0.741608 0.675686 0.513727 0.020 Uiso 1 1 calc R U . . .
C14_1 C 0.61851(19) 0.63259(16) 0.47043(12) 0.0171(3) Uani 1 1 d . . . . .
H14_1 H 0.544820 0.674123 0.445554 0.021 Uiso 1 1 calc R U . . .
C15_1 C 0.56507(19) 0.66263(16) 0.02720(11) 0.0170(3) Uani 1 1 d . . . . .
H15_1 H 0.607544 0.672864 -0.034909 0.020 Uiso 1 1 calc R U . . .
C16_1 C 0.52027(18) 0.77523(16) 0.07418(12) 0.0161(3) Uani 1 1 d . . . . .
H16_1 H 0.471343 0.769892 0.135944 0.019 Uiso 1 1 calc R U . . .
C17_1 C 0.5611(2) 0.81319(18) 0.54728(13) 0.0213(4) Uani 1 1 d . . . . .
H17A_1 H 0.597190 0.866036 0.557611 0.026 Uiso 1 1 calc R U . . .
H17B_1 H 0.491147 0.855031 0.520264 0.026 Uiso 1 1 calc R U . . .
C18_1 C 0.5007(2) 0.7697(2) 0.63348(13) 0.0255(4) Uani 1 1 d . . . . .
H18A_1 H 0.568221 0.734519 0.663448 0.031 Uiso 1 1 calc R U . . .
H18B_1 H 0.426749 0.833454 0.670533 0.031 Uiso 1 1 calc R U . . .
C19_1 C 0.4506(2) 0.6840(2) 0.61945(14) 0.0298(5) Uani 1 1 d . . . . .
H19A_1 H 0.376271 0.721165 0.595438 0.036 Uiso 1 1 calc R U . . .
H19B_1 H 0.417592 0.652715 0.675401 0.036 Uiso 1 1 calc R U . . .
C20_1 C 0.5607(2) 0.5892(2) 0.55766(14) 0.0236(4) Uani 1 1 d . . . . .
H20A_1 H 0.525674 0.534901 0.548420 0.028 Uiso 1 1 calc R U . . .
H20B_1 H 0.631871 0.548754 0.583935 0.028 Uiso 1 1 calc R U . . .
C21_1 C 0.4457(2) 0.63846(18) 0.03008(13) 0.0204(4) Uani 1 1 d . . . . .
H21A_1 H 0.396116 0.632170 0.090746 0.024 Uiso 1 1 calc R U . . .
H21B_1 H 0.476070 0.566066 -0.001187 0.024 Uiso 1 1 calc R U . . .
C22_1 C 0.3553(2) 0.7336(2) -0.01161(14) 0.0257(4) Uani 1 1 d . . . . .
H22A_1 H 0.403804 0.737524 -0.072998 0.031 Uiso 1 1 calc R U . . .
H22B_1 H 0.277830 0.718019 -0.009216 0.031 Uiso 1 1 calc R U . . .
C23_1 C 0.3091(2) 0.8454(2) 0.03534(16) 0.0269(4) Uani 1 1 d . . . . .
H23A_1 H 0.255325 0.843036 0.095661 0.032 Uiso 1 1 calc R U . . .
H23B_1 H 0.252574 0.906429 0.006941 0.032 Uiso 1 1 calc R U . . .
C24_1 C 0.4261(2) 0.87062(19) 0.03509(14) 0.0231(4) Uani 1 1 d . . . . .
H24A_1 H 0.393389 0.941727 0.068646 0.028 Uiso 1 1 calc R U . . .
H24B_1 H 0.474524 0.880759 -0.024933 0.028 Uiso 1 1 calc R U . . .
C25_1 C 0.9003(3) 0.27012(19) 0.18199(15) 0.0326(6) Uani 1 1 d . . . . .
H25A_1 H 0.933182 0.247616 0.120630 0.049 Uiso 1 1 calc R U . . .
H25B_1 H 0.813486 0.266729 0.208155 0.049 Uiso 1 1 calc R U . . .
H25C_1 H 0.962178 0.218924 0.211120 0.049 Uiso 1 1 calc R U . . .
C26_1 C 1.0275(2) 0.4098(2) 0.16438(15) 0.0290(5) Uani 1 1 d . . . . .
H26A_1 H 1.075352 0.385238 0.103717 0.044 Uiso 1 1 calc R U . . .
H26B_1 H 1.080034 0.362937 0.200673 0.044 Uiso 1 1 calc R U . . .
H26C_1 H 1.011904 0.488697 0.172036 0.044 Uiso 1 1 calc R U . . .
C27_1 C 0.8562(3) 0.9663(2) 0.16149(18) 0.0352(6) Uani 1 1 d . . . . .
H27A_1 H 0.885224 0.977502 0.099352 0.053 Uiso 1 1 calc R U . . .
H27B_1 H 0.915972 0.975480 0.188117 0.053 Uiso 1 1 calc R U . . .
H27C_1 H 0.766233 1.021936 0.187452 0.053 Uiso 1 1 calc R U . . .
C28_1 C 1.0063(2) 0.7438(3) 0.14653(16) 0.0371(6) Uani 1 1 d . . . . .
H28A_1 H 1.002139 0.669608 0.150585 0.056 Uiso 1 1 calc R U . . .
H28B_1 H 1.055669 0.748010 0.183711 0.056 Uiso 1 1 calc R U . . .
H28C_1 H 1.051002 0.755172 0.086636 0.056 Uiso 1 1 calc R U . . .
C29_1 C 0.47054(18) 0.59221(15) 0.24092(11) 0.0140(3) Uani 1 1 d . . . . .
C30_1 C 0.4482(2) 0.50328(17) 0.21480(12) 0.0166(3) Uani 1 1 d . . . . .
H30_1 H 0.518262 0.447082 0.174263 0.020 Uiso 1 1 calc R U . . .
C31_1 C 0.3259(2) 0.49651(18) 0.24720(13) 0.0196(4) Uani 1 1 d . . . . .
H31_1 H 0.313755 0.436693 0.227050 0.023 Uiso 1 1 calc R U . . .
C32_1 C 0.2205(2) 0.57456(18) 0.30828(14) 0.0205(4) Uani 1 1 d . . . . .
C33_1 C 0.2425(2) 0.66182(17) 0.33477(14) 0.0203(4) Uani 1 1 d . . . . .
H33_1 H 0.172385 0.716619 0.376356 0.024 Uiso 1 1 calc R U . . .
C34_1 C 0.36351(19) 0.67127(16) 0.30238(12) 0.0173(3) Uani 1 1 d . . . . .
H34_1 H 0.374184 0.732212 0.322085 0.021 Uiso 1 1 calc R U . . .
C35_1 C 0.0864(2) 0.5684(2) 0.34322(17) 0.0275(5) Uani 1 1 d . . . . .
H35A_1 H 0.018099 0.640799 0.336484 0.041 Uiso 1 1 calc R U . . .
H35B_1 H 0.068992 0.551263 0.404525 0.041 Uiso 1 1 calc R U . . .
H35C_1 H 0.085226 0.508994 0.311298 0.041 Uiso 1 1 calc R U . . .
C36_1 C 0.48896(18) 0.93735(16) 0.26075(12) 0.0139(3) Uani 1 1 d . . . . .
C37_1 C 0.40723(19) 0.94855(17) 0.34668(12) 0.0161(3) Uani 1 1 d . . . . .
H37_1 H 0.414496 0.883290 0.379768 0.019 Uiso 1 1 calc R U . . .
C38_1 C 0.31620(19) 1.05302(17) 0.38408(12) 0.0180(4) Uani 1 1 d . . . . .
H38_1 H 0.260761 1.057290 0.441839 0.022 Uiso 1 1 calc R U . . .
C39_1 C 0.3034(2) 1.15226(18) 0.33948(14) 0.0211(4) Uani 1 1 d . . . . .
C40_1 C 0.3873(2) 1.14149(18) 0.25500(14) 0.0228(4) Uani 1 1 d . . . . .
H40_1 H 0.382085 1.207479 0.223171 0.027 Uiso 1 1 calc R U . . .
C41_1 C 0.4782(2) 1.03772(17) 0.21584(13) 0.0200(4) Uani 1 1 d . . . . .
H41_1 H 0.533878 1.034054 0.158226 0.024 Uiso 1 1 calc R U . . .
C42_1 C 0.2022(2) 1.2655(2) 0.38052(17) 0.0282(5) Uani 1 1 d . . . . .
H42A_1 H 0.242173 1.320928 0.366537 0.042 Uiso 1 1 calc R U . . .
H42B_1 H 0.171942 1.259428 0.443290 0.042 Uiso 1 1 calc R U . . .
H42C_1 H 0.126794 1.289465 0.358363 0.042 Uiso 1 1 calc R U . . .
Fe1_2 Fe 0.40933(2) 0.30291(2) 0.72727(2) 0.01189(5) Uani 1 1 d . . . . .
B1_2 B 0.1959(2) 0.1477(2) 0.82201(14) 0.0174(4) Uani 1 1 d . . . . .
N1_2 N 0.31351(15) 0.43935(13) 0.58237(10) 0.0136(3) Uani 1 1 d . . . . .
C2_2 C 0.34466(19) 0.21058(16) 0.68441(12) 0.0145(3) Uani 1 1 d . . . . .
N2_2 N 0.24070(16) 0.53648(14) 0.70306(10) 0.0143(3) Uani 1 1 d . . . . .
B2_2 B 0.1815(2) 0.58129(18) 0.80150(13) 0.0150(4) Uani 1 1 d . . . . .
C3_2 C 0.38613(19) 0.17272(16) 0.87299(12) 0.0144(3) Uani 1 1 d . . . . .
N3_2 N 0.38068(16) 0.18908(14) 0.59831(10) 0.0153(3) Uani 1 1 d . . . . .
C4_2 C 0.39538(18) 0.43446(15) 0.84219(11) 0.0139(3) Uani 1 1 d . . . . .
N4_2 N 0.28039(17) 0.14380(15) 0.72412(11) 0.0162(3) Uani 1 1 d . . . . .
C5_2 C 0.19002(19) 0.60754(17) 0.64308(12) 0.0169(3) Uani 1 1 d . . . . .
H5_2 H 0.132999 0.685032 0.653159 0.020 Uiso 1 1 calc R U . . .
N5_2 N 0.39408(17) 0.18866(14) 0.95200(10) 0.0163(3) Uani 1 1 d . . . . .
C6_2 C 0.23520(18) 0.54827(16) 0.56791(12) 0.0170(3) Uani 1 1 d . . . . .
H6_2 H 0.216930 0.575758 0.515609 0.020 Uiso 1 1 calc R U . . .
N6_2 N 0.27112(17) 0.16159(15) 0.88519(10) 0.0161(3) Uani 1 1 d . . . . .
C7_2 C 0.2759(2) 0.08198(18) 0.66133(13) 0.0212(4) Uani 1 1 d . . . . .
H7_2 H 0.235109 0.029706 0.671780 0.025 Uiso 1 1 calc R U . . .
N7_2 N 0.42201(16) 0.39842(14) 0.91831(10) 0.0163(3) Uani 1 1 d . . . . .
C8_2 C 0.3390(2) 0.10878(18) 0.58319(13) 0.0220(4) Uani 1 1 d . . . . .
H8_2 H 0.352336 0.078731 0.528691 0.026 Uiso 1 1 calc R U . . .
N8_2 N 0.26462(17) 0.49866(15) 0.86018(10) 0.0166(3) Uani 1 1 d . . . . .
C9_2 C 0.2086(2) 0.16828(17) 0.97344(12) 0.0188(4) Uani 1 1 d . . . . .
H9_2 H 0.126409 0.162051 1.000510 0.023 Uiso 1 1 calc R U . . .
N9_2 N 0.48102(16) 0.16989(14) 0.79636(10) 0.0138(3) Uani 1 1 d . . . . .
C10_2 C 0.2833(2) 0.18505(17) 1.01475(12) 0.0192(4) Uani 1 1 d . . . . .
H10_2 H 0.263422 0.192877 1.075386 0.023 Uiso 1 1 calc R U . . .
N10_2 N 0.48101(15) 0.40052(13) 0.76270(10) 0.0137(3) Uani 1 1 d . . . . .
C11_2 C 0.2089(2) 0.50444(18) 0.95031(12) 0.0217(4) Uani 1 1 d . . . . .
H11_2 H 0.118404 0.544678 0.981294 0.026 Uiso 1 1 calc R U . . .
C12_2 C 0.3048(2) 0.44363(18) 0.98588(12) 0.0209(4) Uani 1 1 d . . . . .
H12_2 H 0.294157 0.433582 1.045709 0.025 Uiso 1 1 calc R U . . .
C13_2 C 0.38604(17) 0.35465(15) 0.50892(11) 0.0145(3) Uani 1 1 d . . . . .
H13_2 H 0.319587 0.349169 0.485097 0.017 Uiso 1 1 calc R U . . .
C14_2 C 0.46479(18) 0.23677(15) 0.53427(11) 0.0153(3) Uani 1 1 d . . . . .
H14_2 H 0.527590 0.243626 0.560988 0.018 Uiso 1 1 calc R U . . .
C15_2 C 0.50066(19) 0.20379(16) 0.97154(12) 0.0179(3) Uani 1 1 d . . . . .
H15_2 H 0.467883 0.226260 1.034210 0.021 Uiso 1 1 calc R U . . .
C16_2 C 0.53921(18) 0.29744(16) 0.92117(11) 0.0162(3) Uani 1 1 d . . . . .
H16_2 H 0.590968 0.268072 0.860423 0.019 Uiso 1 1 calc R U . . .
C17_2 C 0.4788(2) 0.39626(17) 0.43733(12) 0.0185(4) Uani 1 1 d . . . . .
H17A_2 H 0.425430 0.469450 0.418000 0.022 Uiso 1 1 calc R U . . .
H17B_2 H 0.540146 0.408779 0.461391 0.022 Uiso 1 1 calc R U . . .
C18_2 C 0.5590(2) 0.31419(17) 0.35969(12) 0.0208(4) Uani 1 1 d . . . . .
H18A_2 H 0.618698 0.344005 0.316687 0.025 Uiso 1 1 calc R U . . .
H18B_2 H 0.498687 0.305879 0.332235 0.025 Uiso 1 1 calc R U . . .
C19_2 C 0.6401(2) 0.19976(17) 0.38774(12) 0.0215(4) Uani 1 1 d . . . . .
H19A_2 H 0.703982 0.206981 0.412277 0.026 Uiso 1 1 calc R U . . .
H19B_2 H 0.690239 0.146194 0.337284 0.026 Uiso 1 1 calc R U . . .
C20_2 C 0.5471(2) 0.15591(17) 0.45540(12) 0.0189(4) Uani 1 1 d . . . . .
H20A_2 H 0.599756 0.081902 0.474083 0.023 Uiso 1 1 calc R U . . .
H20B_2 H 0.487122 0.144775 0.429193 0.023 Uiso 1 1 calc R U . . .
C21_2 C 0.6249(2) 0.09493(19) 0.95791(14) 0.0225(4) Uani 1 1 d . . . . .
H21A_2 H 0.665322 0.073109 0.895667 0.027 Uiso 1 1 calc R U . . .
H21B_2 H 0.601175 0.033472 0.988733 0.027 Uiso 1 1 calc R U . . .
C22_2 C 0.7238(2) 0.1125(2) 0.99204(16) 0.0284(4) Uani 1 1 d . . . . .
H22A_2 H 0.686793 0.125457 1.055471 0.034 Uiso 1 1 calc R U . . .
H22B_2 H 0.806409 0.043527 0.979417 0.034 Uiso 1 1 calc R U . . .
C23_2 C 0.7556(2) 0.2124(2) 0.95138(16) 0.0271(4) Uani 1 1 d . . . . .
H23A_2 H 0.806615 0.193801 0.889557 0.032 Uiso 1 1 calc R U . . .
H23B_2 H 0.811444 0.226284 0.979879 0.032 Uiso 1 1 calc R U . . .
C24_2 C 0.6304(2) 0.31940(19) 0.95954(14) 0.0219(4) Uani 1 1 d . . . . .
H24A_2 H 0.584242 0.343464 1.021125 0.026 Uiso 1 1 calc R U . . .
H24B_2 H 0.654619 0.380723 0.928869 0.026 Uiso 1 1 calc R U . . .
C25_2 C 0.1777(3) 0.0306(2) 0.84499(16) 0.0338(6) Uani 1 1 d . . . . .
H25A_2 H 0.126503 0.021157 0.811234 0.051 Uiso 1 1 calc R U . . .
H25B_2 H 0.130784 0.031686 0.906682 0.051 Uiso 1 1 calc R U . . .
H25C_2 H 0.264684 -0.032071 0.831026 0.051 Uiso 1 1 calc R U . . .
C26_2 C 0.0599(2) 0.2575(2) 0.83849(15) 0.0304(5) Uani 1 1 d . . . . .
H26A_2 H 0.079404 0.324923 0.824826 0.046 Uiso 1 1 calc R U . . .
H26B_2 H 0.006438 0.262601 0.899166 0.046 Uiso 1 1 calc R U . . .
H26C_2 H 0.010967 0.251878 0.801534 0.046 Uiso 1 1 calc R U . . .
C27_2 C 0.1843(3) 0.70275(19) 0.81146(14) 0.0266(5) Uani 1 1 d . . . . .
H27A_2 H 0.275975 0.694114 0.799224 0.040 Uiso 1 1 calc R U . . .
H27B_2 H 0.133358 0.733515 0.870501 0.040 Uiso 1 1 calc R U . . .
H27C_2 H 0.145460 0.754190 0.770679 0.040 Uiso 1 1 calc R U . . .
C28_2 C 0.0328(2) 0.5857(2) 0.83565(14) 0.0242(4) Uani 1 1 d . . . . .
H28A_2 H -0.019357 0.637037 0.800798 0.036 Uiso 1 1 calc R U . . .
H28B_2 H -0.008072 0.612507 0.896208 0.036 Uiso 1 1 calc R U . . .
H28C_2 H 0.035657 0.510076 0.830648 0.036 Uiso 1 1 calc R U . . .
C29_2 C 0.56288(19) 0.06279(16) 0.75841(12) 0.0143(3) Uani 1 1 d . . . . .
C30_2 C 0.5650(2) -0.03741(17) 0.80087(13) 0.0206(4) Uani 1 1 d . . . . .
H30_2 H 0.503539 -0.033304 0.856425 0.025 Uiso 1 1 calc R U . . .
C31_2 C 0.6556(2) -0.14185(18) 0.76278(13) 0.0222(4) Uani 1 1 d . . . . .
H31_2 H 0.655909 -0.207576 0.793804 0.027 Uiso 1 1 calc R U . . .
C32_2 C 0.7460(2) -0.15362(17) 0.68048(13) 0.0181(3) Uani 1 1 d . . . . .
C33_2 C 0.74000(19) -0.05437(17) 0.63726(12) 0.0166(3) Uani 1 1 d . . . . .
H33_2 H 0.798546 -0.058969 0.580479 0.020 Uiso 1 1 calc R U . . .
C34_2 C 0.65074(19) 0.05095(16) 0.67497(12) 0.0155(3) Uani 1 1 d . . . . .
H34_2 H 0.649497 0.116374 0.643242 0.019 Uiso 1 1 calc R U . . .
C35_2 C 0.8462(2) -0.26707(18) 0.64096(14) 0.0219(4) Uani 1 1 d . . . . .
H35A_2 H 0.902634 -0.257599 0.584242 0.033 Uiso 1 1 calc R U . . .
H35B_2 H 0.800496 -0.313111 0.634363 0.033 Uiso 1 1 calc R U . . .
H35C_2 H 0.900715 -0.304476 0.678515 0.033 Uiso 1 1 calc R U . . .
C36_2 C 0.60567(18) 0.40388(16) 0.73837(11) 0.0136(3) Uani 1 1 d . . . . .
C37_2 C 0.70923(19) 0.33056(16) 0.67217(12) 0.0166(3) Uani 1 1 d . . . . .
H37_2 H 0.694524 0.276421 0.646514 0.020 Uiso 1 1 calc R U . . .
C38_2 C 0.8327(2) 0.33537(18) 0.64334(13) 0.0188(4) Uani 1 1 d . . . . .
H38_2 H 0.900541 0.284078 0.598483 0.023 Uiso 1 1 calc R U . . .
C39_2 C 0.8605(2) 0.41299(18) 0.67806(13) 0.0183(4) Uani 1 1 d . . . . .
C40_2 C 0.7571(2) 0.48674(18) 0.74347(13) 0.0189(4) Uani 1 1 d . . . . .
H40_2 H 0.772433 0.540918 0.768591 0.023 Uiso 1 1 calc R U . . .
C41_2 C 0.6321(2) 0.48356(17) 0.77319(13) 0.0173(3) Uani 1 1 d . . . . .
H41_2 H 0.564041 0.535758 0.817406 0.021 Uiso 1 1 calc R U . . .
C42_2 C 0.9955(2) 0.4174(2) 0.64448(16) 0.0259(4) Uani 1 1 d . . . . .
H42A_2 H 1.063837 0.340556 0.635201 0.039 Uiso 1 1 calc R U . . .
H42B_2 H 1.006384 0.458353 0.686703 0.039 Uiso 1 1 calc R U . . .
H42C_2 H 1.003865 0.455997 0.589772 0.039 Uiso 1 1 calc R U . . .
C1_2 C 0.31727(18) 0.43154(16) 0.66591(11) 0.0132(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1_1 C1_1 1.962(2) . ?
Fe1_1 C2_1 1.936(2) . ?
Fe1_1 N9_1 2.0007(16) . ?
Fe1_1 N10_1 1.9769(16) . ?
B1_1 N4_1 1.573(3) . ?
B1_1 N6_1 1.615(3) . ?
B1_1 C25_1 1.619(3) . ?
B1_1 C26_1 1.620(3) . ?
N1_1 C1_1 1.371(2) . ?
N1_1 C6_1 1.388(2) . ?
N1_1 C13_1 1.479(2) . ?
C1_1 N2_1 1.370(2) . ?
C2_1 N3_1 1.367(2) . ?
C2_1 N4_1 1.350(3) . ?
N2_1 B2_1 1.592(3) . ?
N2_1 C5_1 1.388(3) . ?
B2_1 N8_1 1.601(3) . ?
B2_1 C27_1 1.625(3) . ?
B2_1 C28_1 1.615(3) . ?
C3_1 N5_1 1.384(2) . ?
C3_1 N6_1 1.354(3) . ?
C3_1 N9_1 1.356(2) . ?
N3_1 C8_1 1.386(2) . ?
N3_1 C14_1 1.460(2) . ?
C4_1 N7_1 1.359(2) . ?
C4_1 N8_1 1.348(3) . ?
C4_1 N10_1 1.357(2) . ?
N4_1 C7_1 1.396(2) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.339(3) . ?
N5_1 C10_1 1.383(2) . ?
N5_1 C15_1 1.478(2) . ?
C6_1 H6_1 0.9500 . ?
N6_1 C9_1 1.393(2) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.352(3) . ?
N7_1 C12_1 1.386(2) . ?
N7_1 C16_1 1.471(2) . ?
C8_1 H8_1 0.9500 . ?
N8_1 C11_1 1.395(3) . ?
C9_1 H9_1 0.9500 . ?
C9_1 C10_1 1.342(3) . ?
N9_1 C29_1 1.390(2) . ?
C10_1 H10_1 0.9500 . ?
N10_1 C36_1 1.379(2) . ?
C11_1 H11_1 0.9500 . ?
C11_1 C12_1 1.350(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 H13_1 1.0000 . ?
C13_1 C14_1 1.526(3) . ?
C13_1 C17_1 1.543(3) . ?
C14_1 H14_1 1.0000 . ?
C14_1 C20_1 1.531(3) . ?
C15_1 H15_1 1.0000 . ?
C15_1 C16_1 1.532(3) . ?
C15_1 C21_1 1.530(3) . ?
C16_1 H16_1 1.0000 . ?
C16_1 C24_1 1.531(3) . ?
C17_1 H17A_1 0.9900 . ?
C17_1 H17B_1 0.9900 . ?
C17_1 C18_1 1.528(3) . ?
C18_1 H18A_1 0.9900 . ?
C18_1 H18B_1 0.9900 . ?
C18_1 C19_1 1.516(3) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C19_1 C20_1 1.521(3) . ?
C20_1 H20A_1 0.9900 . ?
C20_1 H20B_1 0.9900 . ?
C21_1 H21A_1 0.9900 . ?
C21_1 H21B_1 0.9900 . ?
C21_1 C22_1 1.532(3) . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C22_1 C23_1 1.520(3) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C23_1 C24_1 1.523(3) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C29_1 C30_1 1.414(3) . ?
C29_1 C34_1 1.406(3) . ?
C30_1 H30_1 0.9500 . ?
C30_1 C31_1 1.386(3) . ?
C31_1 H31_1 0.9500 . ?
C31_1 C32_1 1.391(3) . ?
C32_1 C33_1 1.394(3) . ?
C32_1 C35_1 1.513(3) . ?
C33_1 H33_1 0.9500 . ?
C33_1 C34_1 1.389(3) . ?
C34_1 H34_1 0.9500 . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C36_1 C37_1 1.404(3) . ?
C36_1 C41_1 1.414(3) . ?
C37_1 H37_1 0.9500 . ?
C37_1 C38_1 1.386(3) . ?
C38_1 H38_1 0.9500 . ?
C38_1 C39_1 1.397(3) . ?
C39_1 C40_1 1.395(3) . ?
C39_1 C42_1 1.511(3) . ?
C40_1 H40_1 0.9500 . ?
C40_1 C41_1 1.387(3) . ?
C41_1 H41_1 0.9500 . ?
C42_1 H42A_1 0.9800 . ?
C42_1 H42B_1 0.9800 . ?
C42_1 H42C_1 0.9800 . ?
Fe1_2 C2_2 1.933(2) . ?
Fe1_2 N9_2 2.0061(16) . ?
Fe1_2 N10_2 1.9889(16) . ?
Fe1_2 C1_2 1.9668(19) . ?
B1_2 N4_2 1.581(3) . ?
B1_2 N6_2 1.617(3) . ?
B1_2 C25_2 1.614(3) . ?
B1_2 C26_2 1.608(4) . ?
N1_2 C6_2 1.385(2) . ?
N1_2 C13_2 1.491(2) . ?
N1_2 C1_2 1.375(2) . ?
C2_2 N3_2 1.357(2) . ?
C2_2 N4_2 1.357(2) . ?
N2_2 B2_2 1.598(3) . ?
N2_2 C5_2 1.386(2) . ?
N2_2 C1_2 1.361(2) . ?
B2_2 N8_2 1.603(3) . ?
B2_2 C27_2 1.618(3) . ?
B2_2 C28_2 1.617(3) . ?
C3_2 N5_2 1.367(2) . ?
C3_2 N6_2 1.354(3) . ?
C3_2 N9_2 1.371(2) . ?
N3_2 C8_2 1.387(2) . ?
N3_2 C14_2 1.466(2) . ?
C4_2 N7_2 1.374(2) . ?
C4_2 N8_2 1.353(2) . ?
C4_2 N10_2 1.343(2) . ?
N4_2 C7_2 1.391(3) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.351(3) . ?
N5_2 C10_2 1.382(2) . ?
N5_2 C15_2 1.465(2) . ?
C6_2 H6_2 0.9500 . ?
N6_2 C9_2 1.386(2) . ?
C7_2 H7_2 0.9500 . ?
C7_2 C8_2 1.347(3) . ?
N7_2 C12_2 1.392(2) . ?
N7_2 C16_2 1.471(2) . ?
C8_2 H8_2 0.9500 . ?
N8_2 C11_2 1.404(2) . ?
C9_2 H9_2 0.9500 . ?
C9_2 C10_2 1.349(3) . ?
N9_2 C29_2 1.394(2) . ?
C10_2 H10_2 0.9500 . ?
N10_2 C36_2 1.394(2) . ?
C11_2 H11_2 0.9500 . ?
C11_2 C12_2 1.350(3) . ?
C12_2 H12_2 0.9500 . ?
C13_2 H13_2 1.0000 . ?
C13_2 C14_2 1.531(2) . ?
C13_2 C17_2 1.539(3) . ?
C14_2 H14_2 1.0000 . ?
C14_2 C20_2 1.530(3) . ?
C15_2 H15_2 1.0000 . ?
C15_2 C16_2 1.541(3) . ?
C15_2 C21_2 1.529(3) . ?
C16_2 H16_2 1.0000 . ?
C16_2 C24_2 1.521(3) . ?
C17_2 H17A_2 0.9900 . ?
C17_2 H17B_2 0.9900 . ?
C17_2 C18_2 1.523(3) . ?
C18_2 H18A_2 0.9900 . ?
C18_2 H18B_2 0.9900 . ?
C18_2 C19_2 1.524(3) . ?
C19_2 H19A_2 0.9900 . ?
C19_2 H19B_2 0.9900 . ?
C19_2 C20_2 1.526(3) . ?
C20_2 H20A_2 0.9900 . ?
C20_2 H20B_2 0.9900 . ?
C21_2 H21A_2 0.9900 . ?
C21_2 H21B_2 0.9900 . ?
C21_2 C22_2 1.531(3) . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C22_2 C23_2 1.526(3) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C23_2 C24_2 1.531(3) . ?
C24_2 H24A_2 0.9900 . ?
C24_2 H24B_2 0.9900 . ?
C25_2 H25A_2 0.9800 . ?
C25_2 H25B_2 0.9800 . ?
C25_2 H25C_2 0.9800 . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?
C29_2 C30_2 1.411(3) . ?
C29_2 C34_2 1.397(3) . ?
C30_2 H30_2 0.9500 . ?
C30_2 C31_2 1.387(3) . ?
C31_2 H31_2 0.9500 . ?
C31_2 C32_2 1.395(3) . ?
C32_2 C33_2 1.397(3) . ?
C32_2 C35_2 1.503(3) . ?
C33_2 H33_2 0.9500 . ?
C33_2 C34_2 1.391(3) . ?
C34_2 H34_2 0.9500 . ?
C35_2 H35A_2 0.9800 . ?
C35_2 H35B_2 0.9800 . ?
C35_2 H35C_2 0.9800 . ?
C36_2 C37_2 1.402(3) . ?
C36_2 C41_2 1.406(3) . ?
C37_2 H37_2 0.9500 . ?
C37_2 C38_2 1.387(3) . ?
C38_2 H38_2 0.9500 . ?
C38_2 C39_2 1.393(3) . ?
C39_2 C40_2 1.396(3) . ?
C39_2 C42_2 1.513(3) . ?
C40_2 H40_2 0.9500 . ?
C40_2 C41_2 1.395(3) . ?
C41_2 H41_2 0.9500 . ?
C42_2 H42A_2 0.9800 . ?
C42_2 H42B_2 0.9800 . ?
C42_2 H42C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 Fe1_1 N9_1 173.60(7) . . ?
C1_1 Fe1_1 N10_1 86.84(8) . . ?
C2_1 Fe1_1 C1_1 91.77(8) . . ?
C2_1 Fe1_1 N9_1 88.17(7) . . ?
C2_1 Fe1_1 N10_1 178.51(8) . . ?
N10_1 Fe1_1 N9_1 93.27(7) . . ?
N4_1 B1_1 N6_1 113.05(16) . . ?
N4_1 B1_1 C25_1 109.52(16) . . ?
N4_1 B1_1 C26_1 106.46(17) . . ?
N6_1 B1_1 C25_1 106.40(19) . . ?
N6_1 B1_1 C26_1 107.56(17) . . ?
C25_1 B1_1 C26_1 114.0(2) . . ?
C1_1 N1_1 C6_1 110.14(16) . . ?
C1_1 N1_1 C13_1 130.75(16) . . ?
C6_1 N1_1 C13_1 118.97(16) . . ?
N1_1 C1_1 Fe1_1 129.94(14) . . ?
N2_1 C1_1 Fe1_1 124.35(14) . . ?
N2_1 C1_1 N1_1 105.68(17) . . ?
N3_1 C2_1 Fe1_1 120.87(14) . . ?
N4_1 C2_1 Fe1_1 132.27(14) . . ?
N4_1 C2_1 N3_1 106.86(16) . . ?
C1_1 N2_1 B2_1 133.30(17) . . ?
C1_1 N2_1 C5_1 108.70(17) . . ?
C5_1 N2_1 B2_1 116.52(17) . . ?
N2_1 B2_1 N8_1 112.45(16) . . ?
N2_1 B2_1 C27_1 109.44(19) . . ?
N2_1 B2_1 C28_1 107.42(17) . . ?
N8_1 B2_1 C27_1 107.25(17) . . ?
N8_1 B2_1 C28_1 107.96(19) . . ?
C28_1 B2_1 C27_1 112.4(2) . . ?
N6_1 C3_1 N5_1 108.03(16) . . ?
N6_1 C3_1 N9_1 126.47(17) . . ?
N9_1 C3_1 N5_1 125.23(17) . . ?
C2_1 N3_1 C8_1 110.08(16) . . ?
C2_1 N3_1 C14_1 121.71(16) . . ?
C8_1 N3_1 C14_1 127.50(16) . . ?
N8_1 C4_1 N7_1 108.77(16) . . ?
N8_1 C4_1 N10_1 128.13(18) . . ?
N10_1 C4_1 N7_1 122.93(18) . . ?
C2_1 N4_1 B1_1 130.26(16) . . ?
C2_1 N4_1 C7_1 108.36(16) . . ?
C7_1 N4_1 B1_1 120.60(17) . . ?
N2_1 C5_1 H5_1 125.5 . . ?
C6_1 C5_1 N2_1 108.96(18) . . ?
C6_1 C5_1 H5_1 125.5 . . ?
C3_1 N5_1 C15_1 129.66(16) . . ?
C10_1 N5_1 C3_1 107.90(16) . . ?
C10_1 N5_1 C15_1 120.92(15) . . ?
N1_1 C6_1 H6_1 126.7 . . ?
C5_1 C6_1 N1_1 106.53(18) . . ?
C5_1 C6_1 H6_1 126.7 . . ?
C3_1 N6_1 B1_1 136.12(16) . . ?
C3_1 N6_1 C9_1 107.37(17) . . ?
C9_1 N6_1 B1_1 116.00(16) . . ?
N4_1 C7_1 H7_1 125.6 . . ?
C8_1 C7_1 N4_1 108.76(18) . . ?
C8_1 C7_1 H7_1 125.6 . . ?
C4_1 N7_1 C12_1 108.52(17) . . ?
C4_1 N7_1 C16_1 123.26(16) . . ?
C12_1 N7_1 C16_1 127.81(16) . . ?
N3_1 C8_1 H8_1 127.0 . . ?
C7_1 C8_1 N3_1 105.92(17) . . ?
C7_1 C8_1 H8_1 127.0 . . ?
C4_1 N8_1 B2_1 131.50(16) . . ?
C4_1 N8_1 C11_1 107.06(17) . . ?
C11_1 N8_1 B2_1 121.38(17) . . ?
N6_1 C9_1 H9_1 125.4 . . ?
C10_1 C9_1 N6_1 109.17(18) . . ?
C10_1 C9_1 H9_1 125.4 . . ?
C3_1 N9_1 Fe1_1 113.99(13) . . ?
C3_1 N9_1 C29_1 119.99(16) . . ?
C29_1 N9_1 Fe1_1 125.83(12) . . ?
N5_1 C10_1 H10_1 126.2 . . ?
C9_1 C10_1 N5_1 107.52(17) . . ?
C9_1 C10_1 H10_1 126.2 . . ?
C4_1 N10_1 Fe1_1 102.59(12) . . ?
C4_1 N10_1 C36_1 118.57(16) . . ?
C36_1 N10_1 Fe1_1 132.30(13) . . ?
N8_1 C11_1 H11_1 125.5 . . ?
C12_1 C11_1 N8_1 108.93(17) . . ?
C12_1 C11_1 H11_1 125.5 . . ?
N7_1 C12_1 H12_1 126.6 . . ?
C11_1 C12_1 N7_1 106.71(17) . . ?
C11_1 C12_1 H12_1 126.6 . . ?
N1_1 C13_1 H13_1 107.6 . . ?
N1_1 C13_1 C14_1 115.29(15) . . ?
N1_1 C13_1 C17_1 108.67(16) . . ?
C14_1 C13_1 H13_1 107.6 . . ?
C14_1 C13_1 C17_1 109.75(15) . . ?
C17_1 C13_1 H13_1 107.6 . . ?
N3_1 C14_1 C13_1 113.63(15) . . ?
N3_1 C14_1 H14_1 107.8 . . ?
N3_1 C14_1 C20_1 110.54(16) . . ?
C13_1 C14_1 H14_1 107.8 . . ?
C13_1 C14_1 C20_1 108.96(15) . . ?
C20_1 C14_1 H14_1 107.8 . . ?
N5_1 C15_1 H15_1 106.0 . . ?
N5_1 C15_1 C16_1 112.59(15) . . ?
N5_1 C15_1 C21_1 114.96(16) . . ?
C16_1 C15_1 H15_1 106.0 . . ?
C21_1 C15_1 H15_1 106.0 . . ?
C21_1 C15_1 C16_1 110.62(16) . . ?
N7_1 C16_1 C15_1 110.53(15) . . ?
N7_1 C16_1 H16_1 108.2 . . ?
N7_1 C16_1 C24_1 111.22(16) . . ?
C15_1 C16_1 H16_1 108.2 . . ?
C24_1 C16_1 C15_1 110.45(16) . . ?
C24_1 C16_1 H16_1 108.2 . . ?
C13_1 C17_1 H17A_1 109.3 . . ?
C13_1 C17_1 H17B_1 109.3 . . ?
H17A_1 C17_1 H17B_1 107.9 . . ?
C18_1 C17_1 C13_1 111.66(17) . . ?
C18_1 C17_1 H17A_1 109.3 . . ?
C18_1 C17_1 H17B_1 109.3 . . ?
C17_1 C18_1 H18A_1 109.5 . . ?
C17_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 108.1 . . ?
C19_1 C18_1 C17_1 110.57(17) . . ?
C19_1 C18_1 H18A_1 109.5 . . ?
C19_1 C18_1 H18B_1 109.5 . . ?
C18_1 C19_1 H19A_1 109.6 . . ?
C18_1 C19_1 H19B_1 109.6 . . ?
C18_1 C19_1 C20_1 110.38(18) . . ?
H19A_1 C19_1 H19B_1 108.1 . . ?
C20_1 C19_1 H19A_1 109.6 . . ?
C20_1 C19_1 H19B_1 109.6 . . ?
C14_1 C20_1 H20A_1 109.2 . . ?
C14_1 C20_1 H20B_1 109.2 . . ?
C19_1 C20_1 C14_1 112.10(19) . . ?
C19_1 C20_1 H20A_1 109.2 . . ?
C19_1 C20_1 H20B_1 109.2 . . ?
H20A_1 C20_1 H20B_1 107.9 . . ?
C15_1 C21_1 H21A_1 109.7 . . ?
C15_1 C21_1 H21B_1 109.7 . . ?
C15_1 C21_1 C22_1 109.81(17) . . ?
H21A_1 C21_1 H21B_1 108.2 . . ?
C22_1 C21_1 H21A_1 109.7 . . ?
C22_1 C21_1 H21B_1 109.7 . . ?
C21_1 C22_1 H22A_1 109.6 . . ?
C21_1 C22_1 H22B_1 109.6 . . ?
H22A_1 C22_1 H22B_1 108.1 . . ?
C23_1 C22_1 C21_1 110.20(17) . . ?
C23_1 C22_1 H22A_1 109.6 . . ?
C23_1 C22_1 H22B_1 109.6 . . ?
C22_1 C23_1 H23A_1 109.4 . . ?
C22_1 C23_1 H23B_1 109.4 . . ?
C22_1 C23_1 C24_1 111.06(19) . . ?
H23A_1 C23_1 H23B_1 108.0 . . ?
C24_1 C23_1 H23A_1 109.4 . . ?
C24_1 C23_1 H23B_1 109.4 . . ?
C16_1 C24_1 H24A_1 109.4 . . ?
C16_1 C24_1 H24B_1 109.4 . . ?
C23_1 C24_1 C16_1 111.26(17) . . ?
C23_1 C24_1 H24A_1 109.4 . . ?
C23_1 C24_1 H24B_1 109.4 . . ?
H24A_1 C24_1 H24B_1 108.0 . . ?
B1_1 C25_1 H25A_1 109.5 . . ?
B1_1 C25_1 H25B_1 109.5 . . ?
B1_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
B1_1 C26_1 H26A_1 109.5 . . ?
B1_1 C26_1 H26B_1 109.5 . . ?
B1_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
B2_1 C27_1 H27A_1 109.5 . . ?
B2_1 C27_1 H27B_1 109.5 . . ?
B2_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
B2_1 C28_1 H28A_1 109.5 . . ?
B2_1 C28_1 H28B_1 109.5 . . ?
B2_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
N9_1 C29_1 C30_1 123.95(17) . . ?
N9_1 C29_1 C34_1 119.53(17) . . ?
C34_1 C29_1 C30_1 116.50(17) . . ?
C29_1 C30_1 H30_1 119.4 . . ?
C31_1 C30_1 C29_1 121.26(18) . . ?
C31_1 C30_1 H30_1 119.4 . . ?
C30_1 C31_1 H31_1 119.0 . . ?
C30_1 C31_1 C32_1 122.05(19) . . ?
C32_1 C31_1 H31_1 119.0 . . ?
C31_1 C32_1 C33_1 116.84(19) . . ?
C31_1 C32_1 C35_1 122.3(2) . . ?
C33_1 C32_1 C35_1 120.8(2) . . ?
C32_1 C33_1 H33_1 118.9 . . ?
C34_1 C33_1 C32_1 122.17(19) . . ?
C34_1 C33_1 H33_1 118.9 . . ?
C29_1 C34_1 H34_1 119.4 . . ?
C33_1 C34_1 C29_1 121.15(18) . . ?
C33_1 C34_1 H34_1 119.4 . . ?
C32_1 C35_1 H35A_1 109.5 . . ?
C32_1 C35_1 H35B_1 109.5 . . ?
C32_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
N10_1 C36_1 C37_1 119.17(17) . . ?
N10_1 C36_1 C41_1 123.81(17) . . ?
C37_1 C36_1 C41_1 116.95(18) . . ?
C36_1 C37_1 H37_1 119.4 . . ?
C38_1 C37_1 C36_1 121.22(18) . . ?
C38_1 C37_1 H37_1 119.4 . . ?
C37_1 C38_1 H38_1 119.0 . . ?
C37_1 C38_1 C39_1 122.03(18) . . ?
C39_1 C38_1 H38_1 119.0 . . ?
C38_1 C39_1 C42_1 121.5(2) . . ?
C40_1 C39_1 C38_1 116.76(19) . . ?
C40_1 C39_1 C42_1 121.7(2) . . ?
C39_1 C40_1 H40_1 118.9 . . ?
C41_1 C40_1 C39_1 122.3(2) . . ?
C41_1 C40_1 H40_1 118.9 . . ?
C36_1 C41_1 H41_1 119.6 . . ?
C40_1 C41_1 C36_1 120.73(19) . . ?
C40_1 C41_1 H41_1 119.6 . . ?
C39_1 C42_1 H42A_1 109.5 . . ?
C39_1 C42_1 H42B_1 109.5 . . ?
C39_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C2_2 Fe1_2 N9_2 85.59(7) . . ?
C2_2 Fe1_2 N10_2 175.91(7) . . ?
C2_2 Fe1_2 C1_2 89.93(8) . . ?
N10_2 Fe1_2 N9_2 97.14(7) . . ?
C1_2 Fe1_2 N9_2 172.68(7) . . ?
C1_2 Fe1_2 N10_2 87.66(7) . . ?
N4_2 B1_2 N6_2 110.86(16) . . ?
N4_2 B1_2 C25_2 110.00(18) . . ?
N4_2 B1_2 C26_2 107.94(17) . . ?
C25_2 B1_2 N6_2 106.41(17) . . ?
C26_2 B1_2 N6_2 107.05(18) . . ?
C26_2 B1_2 C25_2 114.5(2) . . ?
C6_2 N1_2 C13_2 119.09(15) . . ?
C1_2 N1_2 C6_2 110.23(15) . . ?
C1_2 N1_2 C13_2 130.47(15) . . ?
N3_2 C2_2 Fe1_2 120.22(14) . . ?
N4_2 C2_2 Fe1_2 132.53(14) . . ?
N4_2 C2_2 N3_2 106.49(16) . . ?
C5_2 N2_2 B2_2 117.84(16) . . ?
C1_2 N2_2 B2_2 131.77(16) . . ?
C1_2 N2_2 C5_2 109.17(16) . . ?
N2_2 B2_2 N8_2 111.99(15) . . ?
N2_2 B2_2 C27_2 111.87(16) . . ?
N2_2 B2_2 C28_2 106.23(16) . . ?
N8_2 B2_2 C27_2 105.90(17) . . ?
N8_2 B2_2 C28_2 108.84(16) . . ?
C28_2 B2_2 C27_2 112.06(18) . . ?
N5_2 C3_2 N9_2 123.87(17) . . ?
N6_2 C3_2 N5_2 108.22(16) . . ?
N6_2 C3_2 N9_2 127.91(17) . . ?
C2_2 N3_2 C8_2 110.23(16) . . ?
C2_2 N3_2 C14_2 122.48(16) . . ?
C8_2 N3_2 C14_2 126.94(16) . . ?
N8_2 C4_2 N7_2 108.68(16) . . ?
N10_2 C4_2 N7_2 125.68(17) . . ?
N10_2 C4_2 N8_2 125.16(17) . . ?
C2_2 N4_2 B1_2 128.69(17) . . ?
C2_2 N4_2 C7_2 108.64(16) . . ?
C7_2 N4_2 B1_2 121.53(16) . . ?
N2_2 C5_2 H5_2 125.7 . . ?
C6_2 C5_2 N2_2 108.65(17) . . ?
C6_2 C5_2 H5_2 125.7 . . ?
C3_2 N5_2 C10_2 108.47(16) . . ?
C3_2 N5_2 C15_2 128.17(16) . . ?
C10_2 N5_2 C15_2 123.33(16) . . ?
N1_2 C6_2 H6_2 126.9 . . ?
C5_2 C6_2 N1_2 106.23(16) . . ?
C5_2 C6_2 H6_2 126.9 . . ?
C3_2 N6_2 B1_2 134.73(16) . . ?
C3_2 N6_2 C9_2 107.28(17) . . ?
C9_2 N6_2 B1_2 117.95(16) . . ?
N4_2 C7_2 H7_2 125.8 . . ?
C8_2 C7_2 N4_2 108.45(17) . . ?
C8_2 C7_2 H7_2 125.8 . . ?
C4_2 N7_2 C12_2 108.21(16) . . ?
C4_2 N7_2 C16_2 121.74(15) . . ?
C12_2 N7_2 C16_2 126.02(16) . . ?
N3_2 C8_2 H8_2 126.9 . . ?
C7_2 C8_2 N3_2 106.18(17) . . ?
C7_2 C8_2 H8_2 126.9 . . ?
C4_2 N8_2 B2_2 131.21(16) . . ?
C4_2 N8_2 C11_2 107.03(16) . . ?
C11_2 N8_2 B2_2 120.26(16) . . ?
N6_2 C9_2 H9_2 125.4 . . ?
C10_2 C9_2 N6_2 109.13(17) . . ?
C10_2 C9_2 H9_2 125.4 . . ?
C3_2 N9_2 Fe1_2 110.18(12) . . ?
C3_2 N9_2 C29_2 115.14(16) . . ?
C29_2 N9_2 Fe1_2 122.25(12) . . ?
N5_2 C10_2 H10_2 126.6 . . ?
C9_2 C10_2 N5_2 106.88(16) . . ?
C9_2 C10_2 H10_2 126.6 . . ?
C4_2 N10_2 Fe1_2 100.10(12) . . ?
C4_2 N10_2 C36_2 121.58(16) . . ?
C36_2 N10_2 Fe1_2 133.66(13) . . ?
N8_2 C11_2 H11_2 125.5 . . ?
C12_2 C11_2 N8_2 109.03(18) . . ?
C12_2 C11_2 H11_2 125.5 . . ?
N7_2 C12_2 H12_2 126.5 . . ?
C11_2 C12_2 N7_2 107.03(17) . . ?
C11_2 C12_2 H12_2 126.5 . . ?
N1_2 C13_2 H13_2 107.9 . . ?
N1_2 C13_2 C14_2 113.80(14) . . ?
N1_2 C13_2 C17_2 109.23(15) . . ?
C14_2 C13_2 H13_2 107.9 . . ?
C14_2 C13_2 C17_2 109.88(15) . . ?
C17_2 C13_2 H13_2 107.9 . . ?
N3_2 C14_2 C13_2 112.63(15) . . ?
N3_2 C14_2 H14_2 107.5 . . ?
N3_2 C14_2 C20_2 109.91(15) . . ?
C13_2 C14_2 H14_2 107.5 . . ?
C20_2 C14_2 C13_2 111.65(14) . . ?
C20_2 C14_2 H14_2 107.5 . . ?
N5_2 C15_2 H15_2 107.0 . . ?
N5_2 C15_2 C16_2 114.05(15) . . ?
N5_2 C15_2 C21_2 112.57(16) . . ?
C16_2 C15_2 H15_2 107.0 . . ?
C21_2 C15_2 H15_2 107.0 . . ?
C21_2 C15_2 C16_2 108.89(16) . . ?
N7_2 C16_2 C15_2 111.61(15) . . ?
N7_2 C16_2 H16_2 107.5 . . ?
N7_2 C16_2 C24_2 113.98(16) . . ?
C15_2 C16_2 H16_2 107.5 . . ?
C24_2 C16_2 C15_2 108.47(15) . . ?
C24_2 C16_2 H16_2 107.5 . . ?
C13_2 C17_2 H17A_2 109.0 . . ?
C13_2 C17_2 H17B_2 109.0 . . ?
H17A_2 C17_2 H17B_2 107.8 . . ?
C18_2 C17_2 C13_2 113.12(17) . . ?
C18_2 C17_2 H17A_2 109.0 . . ?
C18_2 C17_2 H17B_2 109.0 . . ?
C17_2 C18_2 H18A_2 109.6 . . ?
C17_2 C18_2 H18B_2 109.6 . . ?
C17_2 C18_2 C19_2 110.20(16) . . ?
H18A_2 C18_2 H18B_2 108.1 . . ?
C19_2 C18_2 H18A_2 109.6 . . ?
C19_2 C18_2 H18B_2 109.6 . . ?
C18_2 C19_2 H19A_2 109.9 . . ?
C18_2 C19_2 H19B_2 109.9 . . ?
C18_2 C19_2 C20_2 109.09(16) . . ?
H19A_2 C19_2 H19B_2 108.3 . . ?
C20_2 C19_2 H19A_2 109.9 . . ?
C20_2 C19_2 H19B_2 109.9 . . ?
C14_2 C20_2 H20A_2 109.2 . . ?
C14_2 C20_2 H20B_2 109.2 . . ?
C19_2 C20_2 C14_2 112.13(16) . . ?
C19_2 C20_2 H20A_2 109.2 . . ?
C19_2 C20_2 H20B_2 109.2 . . ?
H20A_2 C20_2 H20B_2 107.9 . . ?
C15_2 C21_2 H21A_2 109.7 . . ?
C15_2 C21_2 H21B_2 109.7 . . ?
C15_2 C21_2 C22_2 109.63(18) . . ?
H21A_2 C21_2 H21B_2 108.2 . . ?
C22_2 C21_2 H21A_2 109.7 . . ?
C22_2 C21_2 H21B_2 109.7 . . ?
C21_2 C22_2 H22A_2 109.3 . . ?
C21_2 C22_2 H22B_2 109.3 . . ?
H22A_2 C22_2 H22B_2 107.9 . . ?
C23_2 C22_2 C21_2 111.77(17) . . ?
C23_2 C22_2 H22A_2 109.3 . . ?
C23_2 C22_2 H22B_2 109.3 . . ?
C22_2 C23_2 H23A_2 109.2 . . ?
C22_2 C23_2 H23B_2 109.2 . . ?
C22_2 C23_2 C24_2 112.01(18) . . ?
H23A_2 C23_2 H23B_2 107.9 . . ?
C24_2 C23_2 H23A_2 109.2 . . ?
C24_2 C23_2 H23B_2 109.2 . . ?
C16_2 C24_2 C23_2 109.99(18) . . ?
C16_2 C24_2 H24A_2 109.7 . . ?
C16_2 C24_2 H24B_2 109.7 . . ?
C23_2 C24_2 H24A_2 109.7 . . ?
C23_2 C24_2 H24B_2 109.7 . . ?
H24A_2 C24_2 H24B_2 108.2 . . ?
B1_2 C25_2 H25A_2 109.5 . . ?
B1_2 C25_2 H25B_2 109.5 . . ?
B1_2 C25_2 H25C_2 109.5 . . ?
H25A_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25C_2 109.5 . . ?
H25B_2 C25_2 H25C_2 109.5 . . ?
B1_2 C26_2 H26A_2 109.5 . . ?
B1_2 C26_2 H26B_2 109.5 . . ?
B1_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
B2_2 C27_2 H27A_2 109.5 . . ?
B2_2 C27_2 H27B_2 109.5 . . ?
B2_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
B2_2 C28_2 H28A_2 109.5 . . ?
B2_2 C28_2 H28B_2 109.5 . . ?
B2_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
N9_2 C29_2 C30_2 123.34(17) . . ?
N9_2 C29_2 C34_2 119.94(17) . . ?
C34_2 C29_2 C30_2 116.70(18) . . ?
C29_2 C30_2 H30_2 119.5 . . ?
C31_2 C30_2 C29_2 121.05(18) . . ?
C31_2 C30_2 H30_2 119.5 . . ?
C30_2 C31_2 H31_2 118.9 . . ?
C30_2 C31_2 C32_2 122.23(19) . . ?
C32_2 C31_2 H31_2 118.9 . . ?
C31_2 C32_2 C33_2 116.52(18) . . ?
C31_2 C32_2 C35_2 121.71(19) . . ?
C33_2 C32_2 C35_2 121.77(18) . . ?
C32_2 C33_2 H33_2 119.1 . . ?
C34_2 C33_2 C32_2 121.88(17) . . ?
C34_2 C33_2 H33_2 119.1 . . ?
C29_2 C34_2 H34_2 119.2 . . ?
C33_2 C34_2 C29_2 121.53(18) . . ?
C33_2 C34_2 H34_2 119.2 . . ?
C32_2 C35_2 H35A_2 109.5 . . ?
C32_2 C35_2 H35B_2 109.5 . . ?
C32_2 C35_2 H35C_2 109.5 . . ?
H35A_2 C35_2 H35B_2 109.5 . . ?
H35A_2 C35_2 H35C_2 109.5 . . ?
H35B_2 C35_2 H35C_2 109.5 . . ?
N10_2 C36_2 C37_2 119.84(17) . . ?
N10_2 C36_2 C41_2 123.01(17) . . ?
C37_2 C36_2 C41_2 117.01(17) . . ?
C36_2 C37_2 H37_2 119.3 . . ?
C38_2 C37_2 C36_2 121.40(18) . . ?
C38_2 C37_2 H37_2 119.3 . . ?
C37_2 C38_2 H38_2 119.0 . . ?
C37_2 C38_2 C39_2 122.09(18) . . ?
C39_2 C38_2 H38_2 119.0 . . ?
C38_2 C39_2 C40_2 116.58(18) . . ?
C38_2 C39_2 C42_2 120.93(19) . . ?
C40_2 C39_2 C42_2 122.5(2) . . ?
C39_2 C40_2 H40_2 118.9 . . ?
C41_2 C40_2 C39_2 122.23(19) . . ?
C41_2 C40_2 H40_2 118.9 . . ?
C36_2 C41_2 H41_2 119.7 . . ?
C40_2 C41_2 C36_2 120.68(19) . . ?
C40_2 C41_2 H41_2 119.7 . . ?
C39_2 C42_2 H42A_2 109.5 . . ?
C39_2 C42_2 H42B_2 109.5 . . ?
C39_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
N1_2 C1_2 Fe1_2 130.91(14) . . ?
N2_2 C1_2 Fe1_2 123.37(13) . . ?
N2_2 C1_2 N1_2 105.72(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1_1 C1_1 N2_1 B2_1 -17.0(3) . . . . ?
Fe1_1 C1_1 N2_1 C5_1 177.84(15) . . . . ?
Fe1_1 C2_1 N3_1 C8_1 -179.50(14) . . . . ?
Fe1_1 C2_1 N3_1 C14_1 9.5(2) . . . . ?
Fe1_1 C2_1 N4_1 B1_1 9.5(3) . . . . ?
Fe1_1 C2_1 N4_1 C7_1 179.23(16) . . . . ?
Fe1_1 N9_1 C29_1 C30_1 -155.11(15) . . . . ?
Fe1_1 N9_1 C29_1 C34_1 23.2(2) . . . . ?
Fe1_1 N10_1 C36_1 C37_1 -28.2(3) . . . . ?
Fe1_1 N10_1 C36_1 C41_1 155.01(16) . . . . ?
B1_1 N4_1 C7_1 C8_1 171.88(18) . . . . ?
B1_1 N6_1 C9_1 C10_1 172.38(18) . . . . ?
N1_1 C1_1 N2_1 B2_1 164.7(2) . . . . ?
N1_1 C1_1 N2_1 C5_1 -0.4(2) . . . . ?
N1_1 C13_1 C14_1 N3_1 55.7(2) . . . . ?
N1_1 C13_1 C14_1 C20_1 179.40(17) . . . . ?
N1_1 C13_1 C17_1 C18_1 -175.54(16) . . . . ?
C1_1 N1_1 C6_1 C5_1 -0.5(2) . . . . ?
C1_1 N1_1 C13_1 C14_1 11.2(3) . . . . ?
C1_1 N1_1 C13_1 C17_1 -112.4(2) . . . . ?
C1_1 N2_1 B2_1 N8_1 33.4(3) . . . . ?
C1_1 N2_1 B2_1 C27_1 152.5(2) . . . . ?
C1_1 N2_1 B2_1 C28_1 -85.2(3) . . . . ?
C1_1 N2_1 C5_1 C6_1 0.2(3) . . . . ?
C2_1 N3_1 C8_1 C7_1 -0.1(2) . . . . ?
C2_1 N3_1 C14_1 C13_1 -89.4(2) . . . . ?
C2_1 N3_1 C14_1 C20_1 147.77(18) . . . . ?
C2_1 N4_1 C7_1 C8_1 1.0(2) . . . . ?
N2_1 B2_1 N8_1 C4_1 14.0(3) . . . . ?
N2_1 B2_1 N8_1 C11_1 -162.84(18) . . . . ?
N2_1 C5_1 C6_1 N1_1 0.2(3) . . . . ?
B2_1 N2_1 C5_1 C6_1 -167.81(19) . . . . ?
B2_1 N8_1 C11_1 C12_1 177.40(18) . . . . ?
C3_1 N5_1 C10_1 C9_1 -1.0(2) . . . . ?
C3_1 N5_1 C15_1 C16_1 37.7(3) . . . . ?
C3_1 N5_1 C15_1 C21_1 -90.2(2) . . . . ?
C3_1 N6_1 C9_1 C10_1 -0.8(2) . . . . ?
C3_1 N9_1 C29_1 C30_1 19.6(3) . . . . ?
C3_1 N9_1 C29_1 C34_1 -162.11(17) . . . . ?
N3_1 C2_1 N4_1 B1_1 -170.76(19) . . . . ?
N3_1 C2_1 N4_1 C7_1 -1.1(2) . . . . ?
N3_1 C14_1 C20_1 C19_1 -175.60(17) . . . . ?
C4_1 N7_1 C12_1 C11_1 1.0(2) . . . . ?
C4_1 N7_1 C16_1 C15_1 -125.71(18) . . . . ?
C4_1 N7_1 C16_1 C24_1 111.2(2) . . . . ?
C4_1 N8_1 C11_1 C12_1 -0.1(2) . . . . ?
C4_1 N10_1 C36_1 C37_1 -174.37(18) . . . . ?
C4_1 N10_1 C36_1 C41_1 8.8(3) . . . . ?
N4_1 B1_1 N6_1 C3_1 -15.6(3) . . . . ?
N4_1 B1_1 N6_1 C9_1 173.90(17) . . . . ?
N4_1 C2_1 N3_1 C8_1 0.8(2) . . . . ?
N4_1 C2_1 N3_1 C14_1 -170.21(16) . . . . ?
N4_1 C7_1 C8_1 N3_1 -0.5(2) . . . . ?
C5_1 N2_1 B2_1 N8_1 -162.32(18) . . . . ?
C5_1 N2_1 B2_1 C27_1 -43.2(2) . . . . ?
C5_1 N2_1 B2_1 C28_1 79.0(2) . . . . ?
N5_1 C3_1 N6_1 B1_1 -171.0(2) . . . . ?
N5_1 C3_1 N6_1 C9_1 0.1(2) . . . . ?
N5_1 C3_1 N9_1 Fe1_1 -118.62(18) . . . . ?
N5_1 C3_1 N9_1 C29_1 66.1(3) . . . . ?
N5_1 C15_1 C16_1 N7_1 49.63(19) . . . . ?
N5_1 C15_1 C16_1 C24_1 173.14(15) . . . . ?
N5_1 C15_1 C21_1 C22_1 -172.55(16) . . . . ?
C6_1 N1_1 C1_1 Fe1_1 -177.58(16) . . . . ?
C6_1 N1_1 C1_1 N2_1 0.6(2) . . . . ?
C6_1 N1_1 C13_1 C14_1 -173.57(18) . . . . ?
C6_1 N1_1 C13_1 C17_1 62.8(2) . . . . ?
N6_1 B1_1 N4_1 C2_1 -30.2(3) . . . . ?
N6_1 B1_1 N4_1 C7_1 161.17(18) . . . . ?
N6_1 C3_1 N5_1 C10_1 0.5(2) . . . . ?
N6_1 C3_1 N5_1 C15_1 -165.26(18) . . . . ?
N6_1 C3_1 N9_1 Fe1_1 54.6(2) . . . . ?
N6_1 C3_1 N9_1 C29_1 -120.7(2) . . . . ?
N6_1 C9_1 C10_1 N5_1 1.1(2) . . . . ?
N7_1 C4_1 N8_1 B2_1 -176.45(19) . . . . ?
N7_1 C4_1 N8_1 C11_1 0.7(2) . . . . ?
N7_1 C4_1 N10_1 Fe1_1 102.33(18) . . . . ?
N7_1 C4_1 N10_1 C36_1 -102.6(2) . . . . ?
N7_1 C16_1 C24_1 C23_1 178.36(17) . . . . ?
C8_1 N3_1 C14_1 C13_1 101.3(2) . . . . ?
C8_1 N3_1 C14_1 C20_1 -21.5(3) . . . . ?
N8_1 C4_1 N7_1 C12_1 -1.0(2) . . . . ?
N8_1 C4_1 N7_1 C16_1 172.13(16) . . . . ?
N8_1 C4_1 N10_1 Fe1_1 -72.3(2) . . . . ?
N8_1 C4_1 N10_1 C36_1 82.7(3) . . . . ?
N8_1 C11_1 C12_1 N7_1 -0.5(2) . . . . ?
N9_1 C3_1 N5_1 C10_1 174.73(18) . . . . ?
N9_1 C3_1 N5_1 C15_1 9.0(3) . . . . ?
N9_1 C3_1 N6_1 B1_1 14.9(4) . . . . ?
N9_1 C3_1 N6_1 C9_1 -173.99(19) . . . . ?
N9_1 C29_1 C30_1 C31_1 179.64(18) . . . . ?
N9_1 C29_1 C34_1 C33_1 -178.82(18) . . . . ?
C10_1 N5_1 C15_1 C16_1 -126.46(18) . . . . ?
C10_1 N5_1 C15_1 C21_1 105.6(2) . . . . ?
N10_1 C4_1 N7_1 C12_1 -176.60(18) . . . . ?
N10_1 C4_1 N7_1 C16_1 -3.4(3) . . . . ?
N10_1 C4_1 N8_1 B2_1 -1.2(3) . . . . ?
N10_1 C4_1 N8_1 C11_1 175.96(19) . . . . ?
N10_1 C36_1 C37_1 C38_1 -174.18(18) . . . . ?
N10_1 C36_1 C41_1 C40_1 174.8(2) . . . . ?
C12_1 N7_1 C16_1 C15_1 46.1(2) . . . . ?
C12_1 N7_1 C16_1 C24_1 -77.0(2) . . . . ?
C13_1 N1_1 C1_1 Fe1_1 -2.1(3) . . . . ?
C13_1 N1_1 C1_1 N2_1 176.09(18) . . . . ?
C13_1 N1_1 C6_1 C5_1 -176.60(18) . . . . ?
C13_1 C14_1 C20_1 C19_1 58.9(2) . . . . ?
C13_1 C17_1 C18_1 C19_1 -56.1(2) . . . . ?
C14_1 N3_1 C8_1 C7_1 170.18(18) . . . . ?
C14_1 C13_1 C17_1 C18_1 57.6(2) . . . . ?
C15_1 N5_1 C10_1 C9_1 166.28(17) . . . . ?
C15_1 C16_1 C24_1 C23_1 55.2(2) . . . . ?
C15_1 C21_1 C22_1 C23_1 -58.8(2) . . . . ?
C16_1 N7_1 C12_1 C11_1 -171.80(19) . . . . ?
C16_1 C15_1 C21_1 C22_1 58.6(2) . . . . ?
C17_1 C13_1 C14_1 N3_1 178.75(15) . . . . ?
C17_1 C13_1 C14_1 C20_1 -57.5(2) . . . . ?
C17_1 C18_1 C19_1 C20_1 55.3(3) . . . . ?
C18_1 C19_1 C20_1 C14_1 -57.8(3) . . . . ?
C21_1 C15_1 C16_1 N7_1 179.78(14) . . . . ?
C21_1 C15_1 C16_1 C24_1 -56.7(2) . . . . ?
C21_1 C22_1 C23_1 C24_1 57.7(2) . . . . ?
C22_1 C23_1 C24_1 C16_1 -56.1(2) . . . . ?
C25_1 B1_1 N4_1 C2_1 -148.7(2) . . . . ?
C25_1 B1_1 N4_1 C7_1 42.7(3) . . . . ?
C25_1 B1_1 N6_1 C3_1 104.7(3) . . . . ?
C25_1 B1_1 N6_1 C9_1 -65.8(2) . . . . ?
C26_1 B1_1 N4_1 C2_1 87.7(3) . . . . ?
C26_1 B1_1 N4_1 C7_1 -80.9(2) . . . . ?
C26_1 B1_1 N6_1 C3_1 -132.8(2) . . . . ?
C26_1 B1_1 N6_1 C9_1 56.7(2) . . . . ?
C27_1 B2_1 N8_1 C4_1 -106.4(2) . . . . ?
C27_1 B2_1 N8_1 C11_1 76.8(2) . . . . ?
C28_1 B2_1 N8_1 C4_1 132.3(2) . . . . ?
C28_1 B2_1 N8_1 C11_1 -44.5(3) . . . . ?
C29_1 C30_1 C31_1 C32_1 -1.7(3) . . . . ?
C30_1 C29_1 C34_1 C33_1 -0.4(3) . . . . ?
C30_1 C31_1 C32_1 C33_1 1.0(3) . . . . ?
C30_1 C31_1 C32_1 C35_1 179.4(2) . . . . ?
C31_1 C32_1 C33_1 C34_1 -0.1(3) . . . . ?
C32_1 C33_1 C34_1 C29_1 -0.2(3) . . . . ?
C34_1 C29_1 C30_1 C31_1 1.3(3) . . . . ?
C35_1 C32_1 C33_1 C34_1 -178.5(2) . . . . ?
C36_1 C37_1 C38_1 C39_1 -1.8(3) . . . . ?
C37_1 C36_1 C41_1 C40_1 -2.1(3) . . . . ?
C37_1 C38_1 C39_1 C40_1 -0.2(3) . . . . ?
C37_1 C38_1 C39_1 C42_1 179.0(2) . . . . ?
C38_1 C39_1 C40_1 C41_1 0.9(3) . . . . ?
C39_1 C40_1 C41_1 C36_1 0.3(3) . . . . ?
C41_1 C36_1 C37_1 C38_1 2.9(3) . . . . ?
C42_1 C39_1 C40_1 C41_1 -178.2(2) . . . . ?
Fe1_2 C2_2 N3_2 C8_2 171.35(14) . . . . ?
Fe1_2 C2_2 N3_2 C14_2 -2.2(2) . . . . ?
Fe1_2 C2_2 N4_2 B1_2 21.9(3) . . . . ?
Fe1_2 C2_2 N4_2 C7_2 -170.41(16) . . . . ?
Fe1_2 N9_2 C29_2 C30_2 -148.68(17) . . . . ?
Fe1_2 N9_2 C29_2 C34_2 32.9(2) . . . . ?
Fe1_2 N10_2 C36_2 C37_2 4.0(3) . . . . ?
Fe1_2 N10_2 C36_2 C41_2 179.49(14) . . . . ?
B1_2 N4_2 C7_2 C8_2 169.85(19) . . . . ?
B1_2 N6_2 C9_2 C10_2 -177.01(17) . . . . ?
N1_2 C13_2 C14_2 N3_2 60.95(19) . . . . ?
N1_2 C13_2 C14_2 C20_2 -174.82(15) . . . . ?
N1_2 C13_2 C17_2 C18_2 179.19(16) . . . . ?
C2_2 N3_2 C8_2 C7_2 0.5(2) . . . . ?
C2_2 N3_2 C14_2 C13_2 -85.4(2) . . . . ?
C2_2 N3_2 C14_2 C20_2 149.47(18) . . . . ?
C2_2 N4_2 C7_2 C8_2 1.1(2) . . . . ?
N2_2 B2_2 N8_2 C4_2 34.4(3) . . . . ?
N2_2 B2_2 N8_2 C11_2 -161.49(17) . . . . ?
N2_2 C5_2 C6_2 N1_2 0.5(2) . . . . ?
B2_2 N2_2 C5_2 C6_2 -169.43(17) . . . . ?
B2_2 N2_2 C1_2 Fe1_2 -13.1(3) . . . . ?
B2_2 N2_2 C1_2 N1_2 167.10(18) . . . . ?
B2_2 N8_2 C11_2 C12_2 -168.13(19) . . . . ?
C3_2 N5_2 C10_2 C9_2 -0.7(2) . . . . ?
C3_2 N5_2 C15_2 C16_2 52.4(3) . . . . ?
C3_2 N5_2 C15_2 C21_2 -72.3(2) . . . . ?
C3_2 N6_2 C9_2 C10_2 0.9(2) . . . . ?
C3_2 N9_2 C29_2 C30_2 -10.4(3) . . . . ?
C3_2 N9_2 C29_2 C34_2 171.25(18) . . . . ?
N3_2 C2_2 N4_2 B1_2 -168.47(19) . . . . ?
N3_2 C2_2 N4_2 C7_2 -0.8(2) . . . . ?
N3_2 C14_2 C20_2 C19_2 -178.13(16) . . . . ?
C4_2 N7_2 C12_2 C11_2 1.0(2) . . . . ?
C4_2 N7_2 C16_2 C15_2 -114.69(19) . . . . ?
C4_2 N7_2 C16_2 C24_2 122.00(19) . . . . ?
C4_2 N8_2 C11_2 C12_2 -0.6(2) . . . . ?
C4_2 N10_2 C36_2 C37_2 154.61(18) . . . . ?
C4_2 N10_2 C36_2 C41_2 -29.9(3) . . . . ?
N4_2 B1_2 N6_2 C3_2 1.7(3) . . . . ?
N4_2 B1_2 N6_2 C9_2 178.97(17) . . . . ?
N4_2 C2_2 N3_2 C8_2 0.2(2) . . . . ?
N4_2 C2_2 N3_2 C14_2 -173.39(16) . . . . ?
N4_2 C7_2 C8_2 N3_2 -1.0(2) . . . . ?
C5_2 N2_2 B2_2 N8_2 -170.97(17) . . . . ?
C5_2 N2_2 B2_2 C27_2 -52.3(2) . . . . ?
C5_2 N2_2 B2_2 C28_2 70.3(2) . . . . ?
C5_2 N2_2 C1_2 Fe1_2 -179.88(13) . . . . ?
C5_2 N2_2 C1_2 N1_2 0.4(2) . . . . ?
N5_2 C3_2 N6_2 B1_2 176.1(2) . . . . ?
N5_2 C3_2 N6_2 C9_2 -1.3(2) . . . . ?
N5_2 C3_2 N9_2 Fe1_2 -113.34(18) . . . . ?
N5_2 C3_2 N9_2 C29_2 103.5(2) . . . . ?
N5_2 C15_2 C16_2 N7_2 42.9(2) . . . . ?
N5_2 C15_2 C16_2 C24_2 169.26(16) . . . . ?
N5_2 C15_2 C21_2 C22_2 -171.66(16) . . . . ?
C6_2 N1_2 C13_2 C14_2 -177.90(16) . . . . ?
C6_2 N1_2 C13_2 C17_2 58.9(2) . . . . ?
C6_2 N1_2 C1_2 Fe1_2 -179.76(14) . . . . ?
C6_2 N1_2 C1_2 N2_2 0.0(2) . . . . ?
N6_2 B1_2 N4_2 C2_2 -45.0(3) . . . . ?
N6_2 B1_2 N4_2 C7_2 148.65(18) . . . . ?
N6_2 C3_2 N5_2 C10_2 1.3(2) . . . . ?
N6_2 C3_2 N5_2 C15_2 179.42(18) . . . . ?
N6_2 C3_2 N9_2 Fe1_2 66.2(2) . . . . ?
N6_2 C3_2 N9_2 C29_2 -76.9(2) . . . . ?
N6_2 C9_2 C10_2 N5_2 -0.2(2) . . . . ?
N7_2 C4_2 N8_2 B2_2 166.84(19) . . . . ?
N7_2 C4_2 N8_2 C11_2 1.2(2) . . . . ?
N7_2 C4_2 N10_2 Fe1_2 106.72(18) . . . . ?
N7_2 C4_2 N10_2 C36_2 -52.1(3) . . . . ?
N7_2 C16_2 C24_2 C23_2 -174.33(16) . . . . ?
C8_2 N3_2 C14_2 C13_2 102.2(2) . . . . ?
C8_2 N3_2 C14_2 C20_2 -23.0(3) . . . . ?
N8_2 C4_2 N7_2 C12_2 -1.3(2) . . . . ?
N8_2 C4_2 N7_2 C16_2 157.32(17) . . . . ?
N8_2 C4_2 N10_2 Fe1_2 -64.4(2) . . . . ?
N8_2 C4_2 N10_2 C36_2 136.7(2) . . . . ?
N8_2 C11_2 C12_2 N7_2 -0.2(2) . . . . ?
N9_2 C3_2 N5_2 C10_2 -179.10(18) . . . . ?
N9_2 C3_2 N5_2 C15_2 -0.9(3) . . . . ?
N9_2 C3_2 N6_2 B1_2 -3.5(4) . . . . ?
N9_2 C3_2 N6_2 C9_2 179.03(19) . . . . ?
N9_2 C29_2 C30_2 C31_2 -174.9(2) . . . . ?
N9_2 C29_2 C34_2 C33_2 175.64(18) . . . . ?
C10_2 N5_2 C15_2 C16_2 -129.64(19) . . . . ?
C10_2 N5_2 C15_2 C21_2 105.7(2) . . . . ?
N10_2 C4_2 N7_2 C12_2 -173.72(18) . . . . ?
N10_2 C4_2 N7_2 C16_2 -15.1(3) . . . . ?
N10_2 C4_2 N8_2 B2_2 -20.7(3) . . . . ?
N10_2 C4_2 N8_2 C11_2 173.61(18) . . . . ?
N10_2 C36_2 C37_2 C38_2 176.73(18) . . . . ?
N10_2 C36_2 C41_2 C40_2 -176.80(18) . . . . ?
C12_2 N7_2 C16_2 C15_2 40.0(2) . . . . ?
C12_2 N7_2 C16_2 C24_2 -83.3(2) . . . . ?
C13_2 N1_2 C6_2 C5_2 -175.71(16) . . . . ?
C13_2 N1_2 C1_2 Fe1_2 -5.1(3) . . . . ?
C13_2 N1_2 C1_2 N2_2 174.68(17) . . . . ?
C13_2 C14_2 C20_2 C19_2 56.1(2) . . . . ?
C13_2 C17_2 C18_2 C19_2 -57.5(2) . . . . ?
C14_2 N3_2 C8_2 C7_2 173.70(18) . . . . ?
C14_2 C13_2 C17_2 C18_2 53.7(2) . . . . ?
C15_2 N5_2 C10_2 C9_2 -178.93(18) . . . . ?
C15_2 C16_2 C24_2 C23_2 60.7(2) . . . . ?
C15_2 C21_2 C22_2 C23_2 -55.1(3) . . . . ?
C16_2 N7_2 C12_2 C11_2 -156.55(19) . . . . ?
C16_2 C15_2 C21_2 C22_2 60.8(2) . . . . ?
C17_2 C13_2 C14_2 N3_2 -176.22(15) . . . . ?
C17_2 C13_2 C14_2 C20_2 -52.0(2) . . . . ?
C17_2 C18_2 C19_2 C20_2 58.1(2) . . . . ?
C18_2 C19_2 C20_2 C14_2 -58.3(2) . . . . ?
C21_2 C15_2 C16_2 N7_2 169.52(15) . . . . ?
C21_2 C15_2 C16_2 C24_2 -64.1(2) . . . . ?
C21_2 C22_2 C23_2 C24_2 52.4(3) . . . . ?
C22_2 C23_2 C24_2 C16_2 -55.3(2) . . . . ?
C25_2 B1_2 N4_2 C2_2 -162.5(2) . . . . ?
C25_2 B1_2 N4_2 C7_2 31.2(3) . . . . ?
C25_2 B1_2 N6_2 C3_2 121.3(2) . . . . ?
C25_2 B1_2 N6_2 C9_2 -61.4(2) . . . . ?
C26_2 B1_2 N4_2 C2_2 71.9(3) . . . . ?
C26_2 B1_2 N4_2 C7_2 -94.4(2) . . . . ?
C26_2 B1_2 N6_2 C3_2 -115.8(2) . . . . ?
C26_2 B1_2 N6_2 C9_2 61.5(2) . . . . ?
C27_2 B2_2 N8_2 C4_2 -87.8(2) . . . . ?
C27_2 B2_2 N8_2 C11_2 76.3(2) . . . . ?
C28_2 B2_2 N8_2 C4_2 151.6(2) . . . . ?
C28_2 B2_2 N8_2 C11_2 -44.3(2) . . . . ?
C29_2 C30_2 C31_2 C32_2 -1.7(4) . . . . ?
C30_2 C29_2 C34_2 C33_2 -2.8(3) . . . . ?
C30_2 C31_2 C32_2 C33_2 -0.9(3) . . . . ?
C30_2 C31_2 C32_2 C35_2 178.2(2) . . . . ?
C31_2 C32_2 C33_2 C34_2 1.5(3) . . . . ?
C32_2 C33_2 C34_2 C29_2 0.4(3) . . . . ?
C34_2 C29_2 C30_2 C31_2 3.5(3) . . . . ?
C35_2 C32_2 C33_2 C34_2 -177.54(19) . . . . ?
C36_2 C37_2 C38_2 C39_2 -0.2(3) . . . . ?
C37_2 C36_2 C41_2 C40_2 -1.2(3) . . . . ?
C37_2 C38_2 C39_2 C40_2 -0.3(3) . . . . ?
C37_2 C38_2 C39_2 C42_2 -179.1(2) . . . . ?
C38_2 C39_2 C40_2 C41_2 0.1(3) . . . . ?
C39_2 C40_2 C41_2 C36_2 0.7(3) . . . . ?
C41_2 C36_2 C37_2 C38_2 1.0(3) . . . . ?
C42_2 C39_2 C40_2 C41_2 178.9(2) . . . . ?
C1_2 N1_2 C6_2 C5_2 -0.3(2) . . . . ?
C1_2 N1_2 C13_2 C14_2 7.8(3) . . . . ?
C1_2 N1_2 C13_2 C17_2 -115.4(2) . . . . ?
C1_2 N2_2 B2_2 N8_2 23.2(3) . . . . ?
C1_2 N2_2 B2_2 C27_2 141.9(2) . . . . ?
C1_2 N2_2 B2_2 C28_2 -95.5(2) . . . . ?
C1_2 N2_2 C5_2 C6_2 -0.6(2) . . . . ?

_smtbx_masks_special_details     ?
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 0.039 -0.019 0.525 274.0 46.7 ?
2 0.621 0.236 0.177 13.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_mo_jenkins_jerred_jr0221_0m
_database_code_depnum_ccdc_archive 'CCDC 2332151'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H58 B2 Fe N10)'
_chemical_formula_sum            'C72 H116 B4 Fe2 N20'
_chemical_formula_weight         1416.78
_chemical_absolute_configuration .
_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'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.847(3)
_cell_length_b                   12.104(3)
_cell_length_c                   16.289(5)
_cell_angle_alpha                105.924(8)
_cell_angle_beta                 97.804(8)
_cell_angle_gamma                98.957(8)
_cell_volume                     2179.3(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1242 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.8492.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89349
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.983
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                16300
_reflns_number_total             17677
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.044(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         17677
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+0.9061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.956(12)
 0.044(12)
2. 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
3.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6), C28(H28), C29(H29), C38(H38), C43(H43), C60(H60), C61(H61)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
  C65(H65A,H65B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12), C15(H15), C16(H16), C19(H19), C20(H20),
 C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C56(H56), C57(H57)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C54(H54A,H54B,H54C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.2815(3) 0.7115(3) 0.4081(2) 0.0187(7) Uani 1 1 d . . . . .
H1 H 0.214595 0.751135 0.419203 0.022 Uiso 1 1 calc R U . . .
C2 C 0.2989(4) 0.7058(4) 0.3162(2) 0.0245(9) Uani 1 1 d . . . . .
H2A H 0.318337 0.786431 0.312207 0.029 Uiso 1 1 calc R U . . .
H2B H 0.365148 0.667362 0.303571 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1912(4) 0.6384(3) 0.2490(2) 0.0282(9) Uani 1 1 d . . . . .
H3A H 0.126250 0.680021 0.258370 0.034 Uiso 1 1 calc R U . . .
H3B H 0.206695 0.633828 0.190092 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1574(4) 0.5157(3) 0.2558(2) 0.0323(9) Uani 1 1 d . . . . .
H4A H 0.083873 0.474586 0.214635 0.039 Uiso 1 1 calc R U . . .
H4B H 0.218548 0.471142 0.239640 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1420(4) 0.5193(3) 0.3470(3) 0.0251(9) Uani 1 1 d . . . . .
H5A H 0.125046 0.438012 0.350229 0.030 Uiso 1 1 calc R U . . .
H5B H 0.074273 0.554999 0.360065 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2483(3) 0.5883(3) 0.4150(2) 0.0201(7) Uani 1 1 d . . . . .
H6 H 0.314189 0.548102 0.401692 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3753(3) 0.8408(3) 0.5553(2) 0.0151(8) Uani 1 1 d . . . . .
C8 C 0.5602(3) 0.8708(3) 0.5382(3) 0.0211(8) Uani 1 1 d . . . . .
H8 H 0.642078 0.898322 0.550884 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4980(3) 0.8009(3) 0.4615(2) 0.0215(8) Uani 1 1 d . . . . .
H9 H 0.526763 0.770177 0.410028 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2133(3) 0.6718(3) 0.5715(2) 0.0168(8) Uani 1 1 d . . . . .
C11 C 0.1949(4) 0.4986(3) 0.5994(3) 0.0232(9) Uani 1 1 d . . . . .
H11 H 0.182386 0.441819 0.629320 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2188(4) 0.4787(3) 0.5195(3) 0.0241(9) Uani 1 1 d . . . . .
H12 H 0.225925 0.405817 0.481776 0.029 Uiso 1 1 calc R U . . .
C13 C -0.0482(3) 0.8206(3) 0.5834(2) 0.0194(8) Uani 1 1 d . . . . .
C14 C -0.0640(4) 0.7179(4) 0.5000(3) 0.0317(10) Uani 1 1 d . . . . .
H14A H -0.047877 0.648226 0.515122 0.048 Uiso 1 1 calc R U . . .
H14B H -0.010114 0.738616 0.463442 0.048 Uiso 1 1 calc R U . . .
H14C H -0.144170 0.701349 0.468173 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4778(3) 1.0990(4) 0.8246(2) 0.0213(8) Uani 1 1 d . . . . .
H15 H 0.548629 1.097858 0.859261 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3960(3) 1.1553(3) 0.8526(2) 0.0216(8) Uani 1 1 d . . . . .
H16 H 0.399137 1.201713 0.910648 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3368(3) 1.0648(3) 0.7106(2) 0.0162(8) Uani 1 1 d . . . . .
C18 C 0.1074(3) 0.8622(3) 0.7144(2) 0.0135(7) Uani 1 1 d . . . . .
C19 C 0.1625(4) 0.9622(3) 0.8563(2) 0.0215(8) Uani 1 1 d . . . . .
H19 H 0.172793 1.021420 0.910439 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1993(4) 0.8604(3) 0.8428(2) 0.0205(8) Uani 1 1 d . . . . .
H20 H 0.242683 0.836117 0.885791 0.025 Uiso 1 1 calc R U . . .
N21 N 0.2683(3) 1.0219(3) 0.62917(19) 0.0167(7) Uani 1 1 d . . . . .
C22 C 0.2894(3) 1.0874(3) 0.5659(2) 0.0191(8) Uani 1 1 d . . . . .
C23 C 0.2358(4) 1.1967(4) 0.5839(3) 0.0277(9) Uani 1 1 d . . . . .
H23A H 0.154358 1.174963 0.588937 0.041 Uiso 1 1 calc R U . . .
H23B H 0.239671 1.230810 0.536124 0.041 Uiso 1 1 calc R U . . .
H23C H 0.278978 1.254231 0.638387 0.041 Uiso 1 1 calc R U . . .
C24 C -0.1376(4) 0.7892(4) 0.6379(3) 0.0259(9) Uani 1 1 d . . . . .
H24A H -0.216404 0.777483 0.604961 0.039 Uiso 1 1 calc R U . . .
H24B H -0.126573 0.853142 0.692162 0.039 Uiso 1 1 calc R U . . .
H24C H -0.126697 0.716884 0.651114 0.039 Uiso 1 1 calc R U . . .
C25 C -0.0732(4) 0.9286(4) 0.5570(3) 0.0264(9) Uani 1 1 d . . . . .
H25A H -0.006272 0.962281 0.536130 0.040 Uiso 1 1 calc R U . . .
H25B H -0.087141 0.987336 0.607505 0.040 Uiso 1 1 calc R U . . .
H25C H -0.142240 0.904945 0.510722 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5316(4) 0.8588(4) 0.7435(3) 0.0324(10) Uani 1 1 d . . . . .
H26A H 0.452875 0.812281 0.734147 0.049 Uiso 1 1 calc R U . . .
H26B H 0.560889 0.895108 0.805943 0.049 Uiso 1 1 calc R U . . .
H26C H 0.582910 0.807652 0.718918 0.049 Uiso 1 1 calc R U . . .
C27 C 0.6550(4) 1.0451(4) 0.7105(3) 0.0254(9) Uani 1 1 d . . . . .
H27A H 0.712678 0.997026 0.694881 0.038 Uiso 1 1 calc R U . . .
H27B H 0.678368 1.092866 0.771573 0.038 Uiso 1 1 calc R U . . .
H27C H 0.650084 1.096608 0.673584 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1962(3) 1.1712(3) 0.8013(2) 0.0173(7) Uani 1 1 d . . . . .
H28 H 0.200255 1.184179 0.865059 0.021 Uiso 1 1 calc R U . . .
C29 C 0.0885(3) 1.0733(3) 0.7574(2) 0.0165(7) Uani 1 1 d . . . . .
H29 H 0.076600 1.059084 0.693084 0.020 Uiso 1 1 calc R U . . .
C30 C -0.0187(4) 1.1128(3) 0.7908(3) 0.0232(9) Uani 1 1 d . . . . .
H30A H -0.089227 1.052778 0.759182 0.028 Uiso 1 1 calc R U . . .
H30B H -0.010738 1.118901 0.853258 0.028 Uiso 1 1 calc R U . . .
C31 C -0.0337(4) 1.2313(3) 0.7788(3) 0.0269(9) Uani 1 1 d . . . . .
H31A H -0.049201 1.223867 0.716103 0.032 Uiso 1 1 calc R U . . .
H31B H -0.101091 1.255183 0.803683 0.032 Uiso 1 1 calc R U . . .
C32 C 0.0752(3) 1.3236(3) 0.8236(3) 0.0273(8) Uani 1 1 d . . . . .
H32A H 0.088239 1.333837 0.886839 0.033 Uiso 1 1 calc R U . . .
H32B H 0.064901 1.399574 0.815041 0.033 Uiso 1 1 calc R U . . .
C33 C 0.1803(4) 1.2882(3) 0.7873(3) 0.0251(9) Uani 1 1 d . . . . .
H33A H 0.250744 1.349278 0.817034 0.030 Uiso 1 1 calc R U . . .
H33B H 0.168661 1.280298 0.724472 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2497(4) 0.6267(4) 0.7931(3) 0.0249(9) Uani 1 1 d . . . . .
H34A H 0.252522 0.543387 0.771825 0.037 Uiso 1 1 calc R U . . .
H34B H 0.225185 0.643104 0.849611 0.037 Uiso 1 1 calc R U . . .
H34C H 0.327114 0.674373 0.799544 0.037 Uiso 1 1 calc R U . . .
C35 C 0.0253(4) 0.5903(4) 0.7169(3) 0.0231(9) Uani 1 1 d . . . . .
H35A H -0.022553 0.588933 0.662471 0.035 Uiso 1 1 calc R U . . .
H35B H -0.007128 0.630998 0.766169 0.035 Uiso 1 1 calc R U . . .
H35C H 0.025939 0.509689 0.717614 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4177(4) 1.1288(4) 0.5643(3) 0.0309(10) Uani 1 1 d . . . . .
H36A H 0.458122 1.176994 0.622760 0.046 Uiso 1 1 calc R U . . .
H36B H 0.423797 1.175275 0.523880 0.046 Uiso 1 1 calc R U . . .
H36C H 0.453271 1.060458 0.545384 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2296(4) 1.0079(3) 0.4746(2) 0.0264(9) Uani 1 1 d . . . . .
H37A H 0.270722 0.943600 0.456641 0.040 Uiso 1 1 calc R U . . .
H37B H 0.231270 1.053747 0.433451 0.040 Uiso 1 1 calc R U . . .
H37C H 0.148727 0.975656 0.475296 0.040 Uiso 1 1 calc R U . . .
C38 C 0.8086(3) 0.2030(3) 0.3616(2) 0.0205(7) Uani 1 1 d . . . . .
H38 H 0.842910 0.131212 0.354000 0.025 Uiso 1 1 calc R U . . .
C39 C 0.8849(4) 0.2983(4) 0.4404(3) 0.0289(10) Uani 1 1 d . . . . .
H39A H 0.964914 0.314898 0.429274 0.035 Uiso 1 1 calc R U . . .
H39B H 0.854160 0.371404 0.448823 0.035 Uiso 1 1 calc R U . . .
C40 C 0.8882(4) 0.2615(4) 0.5230(2) 0.0333(9) Uani 1 1 d . . . . .
H40A H 0.926371 0.193260 0.517108 0.040 Uiso 1 1 calc R U . . .
H40B H 0.934458 0.326681 0.573109 0.040 Uiso 1 1 calc R U . . .
C41 C 0.7660(4) 0.2293(3) 0.5392(2) 0.0309(9) Uani 1 1 d . . . . .
H41A H 0.730490 0.299551 0.550527 0.037 Uiso 1 1 calc R U . . .
H41B H 0.769388 0.201752 0.591188 0.037 Uiso 1 1 calc R U . . .
C42 C 0.6913(4) 0.1331(4) 0.4607(3) 0.0270(9) Uani 1 1 d . . . . .
H42A H 0.611508 0.114387 0.471757 0.032 Uiso 1 1 calc R U . . .
H42B H 0.724033 0.061179 0.451929 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6864(3) 0.1715(3) 0.3780(2) 0.0212(7) Uani 1 1 d . . . . .
H43 H 0.652746 0.243839 0.388389 0.025 Uiso 1 1 calc R U . . .
C44 C 0.8282(3) 0.3501(3) 0.2749(2) 0.0211(8) Uani 1 1 d . . . . .
H44 H 0.830528 0.421088 0.318944 0.025 Uiso 1 1 calc R U . . .
C45 C 0.8401(4) 0.3380(3) 0.1931(3) 0.0224(9) Uani 1 1 d . . . . .
H45 H 0.852879 0.400324 0.168406 0.027 Uiso 1 1 calc R U . . .
C46 C 0.8121(3) 0.1573(3) 0.2047(2) 0.0166(8) Uani 1 1 d . . . . .
C47 C 0.4901(3) 0.0545(3) 0.3043(2) 0.0214(8) Uani 1 1 d . . . . .
H47 H 0.451304 0.090197 0.348740 0.026 Uiso 1 1 calc R U . . .
C48 C 0.4415(4) -0.0297(4) 0.2301(3) 0.0234(9) Uani 1 1 d . . . . .
H48 H 0.361140 -0.064987 0.212508 0.028 Uiso 1 1 calc R U . . .
C49 C 0.6327(4) 0.0102(3) 0.2291(2) 0.0177(8) Uani 1 1 d . . . . .
C50 C 0.8147(4) -0.0098(3) -0.0695(2) 0.0190(8) Uani 1 1 d . . . . .
H50 H 0.778907 0.024744 -0.109193 0.023 Uiso 1 1 calc R U . . .
C51 C 0.8397(4) -0.1161(3) -0.0904(2) 0.0231(9) Uani 1 1 d . . . . .
H51 H 0.825027 -0.169846 -0.147330 0.028 Uiso 1 1 calc R U . . .
C52 C 0.8967(3) -0.0360(3) 0.0536(2) 0.0154(8) Uani 1 1 d . . . . .
C53 C 0.7141(4) -0.2457(3) 0.2368(2) 0.0184(8) Uani 1 1 d . . . . .
C54 C 0.7616(5) -0.1612(4) 0.3272(3) 0.0354(11) Uani 1 1 d . . . . .
H54A H 0.755059 -0.203432 0.370308 0.053 Uiso 1 1 calc R U . . .
H54B H 0.716819 -0.098744 0.338254 0.053 Uiso 1 1 calc R U . . .
H54C H 0.843472 -0.126692 0.331427 0.053 Uiso 1 1 calc R U . . .
C55 C 0.6818(3) -0.2273(3) 0.0907(2) 0.0158(8) Uani 1 1 d . . . . .
C56 C 0.6514(3) -0.3256(3) -0.0522(2) 0.0203(8) Uani 1 1 d . . . . .
H56 H 0.661925 -0.372554 -0.106700 0.024 Uiso 1 1 calc R U . . .
C57 C 0.5613(3) -0.2725(4) -0.0367(2) 0.0226(9) Uani 1 1 d . . . . .
H57 H 0.496111 -0.276190 -0.079113 0.027 Uiso 1 1 calc R U . . .
C58 C 0.9933(4) 0.2449(3) 0.0605(3) 0.0223(9) Uani 1 1 d . . . . .
H58A H 0.998558 0.329590 0.072364 0.034 Uiso 1 1 calc R U . . .
H58B H 1.017597 0.212924 0.005171 0.034 Uiso 1 1 calc R U . . .
H58C H 1.044122 0.230143 0.107380 0.034 Uiso 1 1 calc R U . . .
C59 C 0.7689(4) 0.2228(3) -0.0081(3) 0.0245(9) Uani 1 1 d . . . . .
H59A H 0.691149 0.175044 -0.016024 0.037 Uiso 1 1 calc R U . . .
H59B H 0.792663 0.212180 -0.064636 0.037 Uiso 1 1 calc R U . . .
H59C H 0.767463 0.305626 0.018054 0.037 Uiso 1 1 calc R U . . .
C60 C 0.9107(3) -0.2533(3) -0.0193(2) 0.0168(7) Uani 1 1 d . . . . .
H60 H 0.876153 -0.302961 -0.080221 0.020 Uiso 1 1 calc R U . . .
C61 C 0.8467(3) -0.3113(3) 0.0378(2) 0.0152(7) Uani 1 1 d . . . . .
H61 H 0.885257 -0.272796 0.099930 0.018 Uiso 1 1 calc R U . . .
C62 C 0.8547(3) -0.4409(3) 0.0125(3) 0.0204(8) Uani 1 1 d . . . . .
H62A H 0.815417 -0.479138 0.050468 0.024 Uiso 1 1 calc R U . . .
H62B H 0.813785 -0.480177 -0.048219 0.024 Uiso 1 1 calc R U . . .
C63 C 0.9810(3) -0.4559(3) 0.0211(2) 0.0220(7) Uani 1 1 d . . . . .
H63A H 1.019374 -0.424778 0.083007 0.026 Uiso 1 1 calc R U . . .
H63B H 0.982822 -0.540390 0.000785 0.026 Uiso 1 1 calc R U . . .
C64 C 1.0476(3) -0.3922(3) -0.0316(2) 0.0219(8) Uani 1 1 d . . . . .
H64A H 1.015666 -0.429963 -0.094346 0.026 Uiso 1 1 calc R U . . .
H64B H 1.130349 -0.398117 -0.020935 0.026 Uiso 1 1 calc R U . . .
C65 C 1.0387(4) -0.2630(3) -0.0072(3) 0.0208(8) Uani 1 1 d . . . . .
H65A H 1.078841 -0.224133 -0.044455 0.025 Uiso 1 1 calc R U . . .
H65B H 1.077079 -0.223074 0.054045 0.025 Uiso 1 1 calc R U . . .
C66 C 1.0508(4) 0.0093(3) 0.1864(2) 0.0209(9) Uani 1 1 d . . . . .
C67 C 1.1383(3) 0.0254(3) 0.1280(3) 0.0213(8) Uani 1 1 d . . . . .
H67A H 1.217379 0.044973 0.162181 0.032 Uiso 1 1 calc R U . . .
H67B H 1.125003 0.089015 0.103878 0.032 Uiso 1 1 calc R U . . .
H67C H 1.128782 -0.047530 0.080566 0.032 Uiso 1 1 calc R U . . .
C68 C 0.7756(4) -0.3498(4) 0.2238(3) 0.0318(10) Uani 1 1 d . . . . .
H68A H 0.859609 -0.321290 0.231823 0.048 Uiso 1 1 calc R U . . .
H68B H 0.746804 -0.403700 0.164944 0.048 Uiso 1 1 calc R U . . .
H68C H 0.759627 -0.390946 0.266372 0.048 Uiso 1 1 calc R U . . .
C69 C 0.5841(4) -0.2923(4) 0.2299(3) 0.0256(9) Uani 1 1 d . . . . .
H69A H 0.574032 -0.339327 0.269735 0.038 Uiso 1 1 calc R U . . .
H69B H 0.550414 -0.341161 0.170229 0.038 Uiso 1 1 calc R U . . .
H69C H 0.544616 -0.226179 0.245493 0.038 Uiso 1 1 calc R U . . .
C70 C 0.3631(4) -0.2116(4) 0.0639(3) 0.0280(9) Uani 1 1 d . . . . .
H70A H 0.361608 -0.260002 0.103232 0.042 Uiso 1 1 calc R U . . .
H70B H 0.345905 -0.262465 0.003560 0.042 Uiso 1 1 calc R U . . .
H70C H 0.304599 -0.162719 0.072986 0.042 Uiso 1 1 calc R U . . .
C71 C 0.4964(4) -0.0327(4) 0.0304(3) 0.0276(9) Uani 1 1 d . . . . .
H71A H 0.442023 0.018847 0.047721 0.041 Uiso 1 1 calc R U . . .
H71B H 0.474460 -0.073585 -0.032095 0.041 Uiso 1 1 calc R U . . .
H71C H 0.575429 0.014368 0.043359 0.041 Uiso 1 1 calc R U . . .
C72 C 1.0735(4) -0.0863(4) 0.2290(3) 0.0241(9) Uani 1 1 d . . . . .
H72A H 1.072117 -0.159336 0.183693 0.036 Uiso 1 1 calc R U . . .
H72B H 1.012946 -0.099566 0.262649 0.036 Uiso 1 1 calc R U . . .
H72C H 1.149752 -0.060685 0.267606 0.036 Uiso 1 1 calc R U . . .
C73 C 1.0681(3) 0.1257(3) 0.2603(2) 0.0242(9) Uani 1 1 d . . . . .
H73A H 1.148022 0.145565 0.292991 0.036 Uiso 1 1 calc R U . . .
H73B H 1.013551 0.116828 0.299294 0.036 Uiso 1 1 calc R U . . .
H73C H 1.053680 0.188410 0.235395 0.036 Uiso 1 1 calc R U . . .
B1 B 0.5283(4) 0.9601(4) 0.6962(3) 0.0178(9) Uani 1 1 d . . . . .
B2 B 0.1575(4) 0.6587(4) 0.7243(3) 0.0172(9) Uani 1 1 d . . . . .
B3 B 0.8605(4) 0.1823(4) 0.0551(3) 0.0202(10) Uani 1 1 d . . . . .
B4 B 0.4917(4) -0.1278(4) 0.0836(3) 0.0229(10) Uani 1 1 d . . . . .
Fe1 Fe 0.22755(3) 0.84416(3) 0.59470(3) 0.01349(12) Uani 1 1 d . . . . .
Fe2 Fe 0.78185(4) -0.01109(3) 0.18983(3) 0.01402(11) Uani 1 1 d . . . . .
N1 N 0.0720(3) 0.8328(3) 0.62934(19) 0.0143(6) Uani 1 1 d . . . . .
N2 N 0.2313(3) 0.5861(3) 0.5024(2) 0.0197(7) Uani 1 1 d . . . . .
N3 N 0.6082(3) 0.0796(3) 0.30381(19) 0.0185(7) Uani 1 1 d . . . . .
N4 N 0.3834(3) 0.7824(2) 0.47241(19) 0.0158(6) Uani 1 1 d . . . . .
N5 N 0.4848(3) 0.8965(3) 0.5961(2) 0.0176(7) Uani 1 1 d . . . . .
N6 N 0.1914(3) 0.6167(3) 0.6313(2) 0.0185(7) Uani 1 1 d . . . . .
N7 N 0.4423(3) 1.0423(3) 0.7367(2) 0.0180(7) Uani 1 1 d . . . . .
N8 N 0.3056(3) 1.1354(3) 0.78364(19) 0.0173(7) Uani 1 1 d . . . . .
N9 N 0.1634(3) 0.7961(3) 0.75511(19) 0.0186(7) Uani 1 1 d . . . . .
N10 N 0.1066(3) 0.9649(3) 0.77655(19) 0.0169(7) Uani 1 1 d . . . . .
N11 N 0.8117(3) 0.2378(3) 0.28275(19) 0.0177(7) Uani 1 1 d . . . . .
N12 N 0.8309(3) 0.2200(3) 0.1493(2) 0.0162(7) Uani 1 1 d . . . . .
N13 N 0.5271(3) -0.0568(3) 0.1832(2) 0.0181(7) Uani 1 1 d . . . . .
N14 N 0.8488(3) 0.0424(3) 0.0188(2) 0.0157(7) Uani 1 1 d . . . . .
N15 N 0.8904(3) -0.1353(3) -0.01571(19) 0.0156(6) Uani 1 1 d . . . . .
N16 N 0.7365(3) -0.1798(3) 0.17396(19) 0.0153(7) Uani 1 1 d . . . . .
N17 N 0.5789(3) -0.2116(3) 0.0509(2) 0.0183(7) Uani 1 1 d . . . . .
N18 N 0.7260(3) -0.2980(3) 0.02726(18) 0.0161(6) Uani 1 1 d . . . . .
N19 N 0.9266(3) -0.0237(3) 0.1387(2) 0.0162(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 C2 1.523(5) . ?
C1 C6 1.521(4) . ?
C1 N4 1.460(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.515(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.510(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(5) . ?
C6 H6 1.0000 . ?
C6 N2 1.471(5) . ?
C7 Fe1 1.947(4) . ?
C7 N4 1.365(5) . ?
C7 N5 1.352(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.340(6) . ?
C8 N5 1.392(5) . ?
C9 H9 0.9500 . ?
C9 N4 1.385(5) . ?
C10 Fe1 1.991(4) . ?
C10 N2 1.372(5) . ?
C10 N6 1.353(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.336(6) . ?
C11 N6 1.390(5) . ?
C12 H12 0.9500 . ?
C12 N2 1.393(5) . ?
C13 C14 1.536(6) . ?
C13 C24 1.539(6) . ?
C13 C25 1.541(5) . ?
C13 N1 1.481(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.329(5) . ?
C15 N7 1.380(5) . ?
C16 H16 0.9500 . ?
C16 N8 1.383(4) . ?
C17 N21 1.374(5) . ?
C17 N7 1.357(5) . ?
C17 N8 1.394(5) . ?
C18 N1 1.321(5) . ?
C18 N9 1.364(4) . ?
C18 N10 1.374(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.343(6) . ?
C19 N10 1.387(5) . ?
C20 H20 0.9500 . ?
C20 N9 1.396(5) . ?
N21 C22 1.487(5) . ?
N21 Fe1 2.029(3) . ?
C22 C23 1.528(6) . ?
C22 C36 1.530(6) . ?
C22 C37 1.535(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 B1 1.619(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 B1 1.631(6) . ?
C28 H28 1.0000 . ?
C28 C29 1.537(5) . ?
C28 C33 1.530(5) . ?
C28 N8 1.468(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.540(5) . ?
C29 N10 1.469(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.532(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.515(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.521(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 B2 1.625(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 B2 1.626(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.531(5) . ?
C38 C43 1.517(5) . ?
C38 N11 1.461(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.526(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.517(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.527(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.537(5) . ?
C43 H43 1.0000 . ?
C43 N3 1.481(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.329(6) . ?
C44 N11 1.386(5) . ?
C45 H45 0.9500 . ?
C45 N12 1.390(5) . ?
C46 Fe2 1.954(4) . ?
C46 N11 1.374(5) . ?
C46 N12 1.348(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.336(6) . ?
C47 N3 1.386(5) . ?
C48 H48 0.9500 . ?
C48 N13 1.377(5) . ?
C49 Fe2 1.989(4) . ?
C49 N3 1.372(5) . ?
C49 N13 1.371(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.329(6) . ?
C50 N14 1.377(5) . ?
C51 H51 0.9500 . ?
C51 N15 1.377(5) . ?
C52 N14 1.385(5) . ?
C52 N15 1.389(5) . ?
C52 N19 1.345(5) . ?
C53 C54 1.517(6) . ?
C53 C68 1.530(6) . ?
C53 C69 1.534(6) . ?
C53 N16 1.487(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 N16 1.345(5) . ?
C55 N17 1.367(5) . ?
C55 N18 1.369(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.347(5) . ?
C56 N18 1.388(4) . ?
C57 H57 0.9500 . ?
C57 N17 1.385(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 B3 1.615(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 B3 1.618(6) . ?
C60 H60 1.0000 . ?
C60 C61 1.522(5) . ?
C60 C65 1.529(5) . ?
C60 N15 1.472(4) . ?
C61 H61 1.0000 . ?
C61 C62 1.530(5) . ?
C61 N18 1.456(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.527(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.521(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.528(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.524(6) . ?
C66 C72 1.543(5) . ?
C66 C73 1.545(5) . ?
C66 N19 1.504(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 B4 1.631(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 B4 1.619(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
B1 N5 1.574(5) . ?
B1 N7 1.613(5) . ?
B2 N6 1.587(5) . ?
B2 N9 1.586(5) . ?
B3 N12 1.580(5) . ?
B3 N14 1.609(5) . ?
B4 N13 1.576(6) . ?
B4 N17 1.600(6) . ?
Fe1 N1 1.995(3) . ?
Fe2 N16 1.964(3) . ?
Fe2 N19 2.014(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
C2 C1 H1 107.5 . . ?
C6 C1 H1 107.5 . . ?
C6 C1 C2 110.1(3) . . ?
N4 C1 H1 107.5 . . ?
N4 C1 C2 111.2(3) . . ?
N4 C1 C6 112.9(3) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 111.9(3) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.2(3) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.0(3) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C6 112.8(3) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C1 C6 H6 107.1 . . ?
C5 C6 C1 110.5(3) . . ?
C5 C6 H6 107.1 . . ?
N2 C6 C1 113.5(3) . . ?
N2 C6 C5 111.1(3) . . ?
N2 C6 H6 107.1 . . ?
N4 C7 Fe1 123.0(3) . . ?
N5 C7 Fe1 130.9(3) . . ?
N5 C7 N4 106.0(3) . . ?
C9 C8 H8 125.6 . . ?
C9 C8 N5 108.7(3) . . ?
N5 C8 H8 125.6 . . ?
C8 C9 H9 126.9 . . ?
C8 C9 N4 106.1(3) . . ?
N4 C9 H9 126.9 . . ?
N2 C10 Fe1 132.0(3) . . ?
N6 C10 Fe1 122.9(3) . . ?
N6 C10 N2 104.9(3) . . ?
C12 C11 H11 125.9 . . ?
C12 C11 N6 108.2(3) . . ?
N6 C11 H11 125.9 . . ?
C11 C12 H12 126.8 . . ?
C11 C12 N2 106.3(3) . . ?
N2 C12 H12 126.8 . . ?
C14 C13 C24 108.8(3) . . ?
C14 C13 C25 108.0(3) . . ?
C24 C13 C25 108.6(3) . . ?
N1 C13 C14 105.1(3) . . ?
N1 C13 C24 110.9(3) . . ?
N1 C13 C25 115.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15 125.8 . . ?
C16 C15 N7 108.5(3) . . ?
N7 C15 H15 125.8 . . ?
C15 C16 H16 125.5 . . ?
C15 C16 N8 109.0(3) . . ?
N8 C16 H16 125.5 . . ?
N21 C17 N8 125.0(3) . . ?
N7 C17 N21 127.6(3) . . ?
N7 C17 N8 107.3(3) . . ?
N1 C18 N9 123.9(3) . . ?
N1 C18 N10 128.7(3) . . ?
N9 C18 N10 107.2(3) . . ?
C20 C19 H19 126.4 . . ?
C20 C19 N10 107.3(3) . . ?
N10 C19 H19 126.4 . . ?
C19 C20 H20 125.6 . . ?
C19 C20 N9 108.7(3) . . ?
N9 C20 H20 125.6 . . ?
C17 N21 C22 117.7(3) . . ?
C17 N21 Fe1 109.5(2) . . ?
C22 N21 Fe1 122.9(2) . . ?
N21 C22 C23 111.2(3) . . ?
N21 C22 C36 114.8(3) . . ?
N21 C22 C37 108.4(3) . . ?
C23 C22 C36 106.6(3) . . ?
C23 C22 C37 107.2(3) . . ?
C36 C22 C37 108.3(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C24 H24A 109.5 . . ?
C13 C24 H24B 109.5 . . ?
C13 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C25 H25A 109.5 . . ?
C13 C25 H25B 109.5 . . ?
C13 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
B1 C26 H26A 109.5 . . ?
B1 C26 H26B 109.5 . . ?
B1 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
B1 C27 H27A 109.5 . . ?
B1 C27 H27B 109.5 . . ?
B1 C27 H27C 109.5 . . ?
C29 C28 H28 105.0 . . ?
C33 C28 H28 105.0 . . ?
C33 C28 C29 112.0(3) . . ?
N8 C28 H28 105.0 . . ?
N8 C28 C29 113.1(3) . . ?
N8 C28 C33 115.7(3) . . ?
C28 C29 H29 109.1 . . ?
C28 C29 C30 108.9(3) . . ?
C30 C29 H29 109.1 . . ?
N10 C29 C28 109.6(3) . . ?
N10 C29 H29 109.1 . . ?
N10 C29 C30 111.1(3) . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 C29 112.3(3) . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 C30 110.1(3) . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 C33 110.6(3) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C28 C33 H33A 109.8 . . ?
C28 C33 H33B 109.8 . . ?
C32 C33 C28 109.3(3) . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
B2 C34 H34A 109.5 . . ?
B2 C34 H34B 109.5 . . ?
B2 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
B2 C35 H35A 109.5 . . ?
B2 C35 H35B 109.5 . . ?
B2 C35 H35C 109.5 . . ?
C22 C36 H36A 109.5 . . ?
C22 C36 H36B 109.5 . . ?
C22 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C37 H37A 109.5 . . ?
C22 C37 H37B 109.5 . . ?
C22 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38 107.3 . . ?
C43 C38 H38 107.3 . . ?
C43 C38 C39 110.7(3) . . ?
N11 C38 H38 107.3 . . ?
N11 C38 C39 110.5(3) . . ?
N11 C38 C43 113.4(3) . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 C38 111.6(3) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 C39 110.5(3) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C40 C41 C42 110.4(3) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 C43 111.1(3) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C38 C43 C42 109.8(3) . . ?
C38 C43 H43 107.8 . . ?
C42 C43 H43 107.8 . . ?
N3 C43 C38 113.3(3) . . ?
N3 C43 C42 110.2(3) . . ?
N3 C43 H43 107.8 . . ?
C45 C44 H44 127.1 . . ?
C45 C44 N11 105.8(3) . . ?
N11 C44 H44 127.1 . . ?
C44 C45 H45 125.2 . . ?
C44 C45 N12 109.5(3) . . ?
N12 C45 H45 125.2 . . ?
N11 C46 Fe2 121.5(3) . . ?
N12 C46 Fe2 132.7(3) . . ?
N12 C46 N11 105.8(3) . . ?
C48 C47 H47 126.7 . . ?
C48 C47 N3 106.6(3) . . ?
N3 C47 H47 126.7 . . ?
C47 C48 H48 125.7 . . ?
C47 C48 N13 108.7(4) . . ?
N13 C48 H48 125.7 . . ?
N3 C49 Fe2 132.2(3) . . ?
N13 C49 Fe2 122.7(3) . . ?
N13 C49 N3 104.8(3) . . ?
C51 C50 H50 125.3 . . ?
C51 C50 N14 109.3(3) . . ?
N14 C50 H50 125.3 . . ?
C50 C51 H51 125.8 . . ?
C50 C51 N15 108.5(3) . . ?
N15 C51 H51 125.8 . . ?
N14 C52 N15 106.3(3) . . ?
N19 C52 N14 125.7(3) . . ?
N19 C52 N15 127.2(3) . . ?
C54 C53 C68 109.1(4) . . ?
C54 C53 C69 108.5(4) . . ?
C68 C53 C69 108.1(3) . . ?
N16 C53 C54 107.1(3) . . ?
N16 C53 C68 111.5(3) . . ?
N16 C53 C69 112.5(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N16 C55 N17 129.0(3) . . ?
N16 C55 N18 124.4(3) . . ?
N17 C55 N18 106.6(3) . . ?
C57 C56 H56 126.8 . . ?
C57 C56 N18 106.5(3) . . ?
N18 C56 H56 126.8 . . ?
C56 C57 H57 125.5 . . ?
C56 C57 N17 109.1(3) . . ?
N17 C57 H57 125.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
B3 C58 H58A 109.5 . . ?
B3 C58 H58B 109.5 . . ?
B3 C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
B3 C59 H59A 109.5 . . ?
B3 C59 H59B 109.5 . . ?
B3 C59 H59C 109.5 . . ?
C61 C60 H60 105.0 . . ?
C61 C60 C65 111.0(3) . . ?
C65 C60 H60 105.0 . . ?
N15 C60 H60 105.0 . . ?
N15 C60 C61 114.8(3) . . ?
N15 C60 C65 114.8(3) . . ?
C60 C61 H61 109.0 . . ?
C60 C61 C62 108.5(3) . . ?
C62 C61 H61 109.0 . . ?
N18 C61 C60 110.2(3) . . ?
N18 C61 H61 109.0 . . ?
N18 C61 C62 111.1(3) . . ?
C61 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 C61 111.5(3) . . ?
C63 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C62 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 C62 111.5(3) . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C63 C64 C65 111.0(3) . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C60 C65 H65A 109.7 . . ?
C60 C65 H65B 109.7 . . ?
C64 C65 C60 109.7(3) . . ?
C64 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
C67 C66 C72 110.6(3) . . ?
C67 C66 C73 108.1(3) . . ?
C72 C66 C73 107.3(3) . . ?
N19 C66 C67 113.1(3) . . ?
N19 C66 C72 108.2(3) . . ?
N19 C66 C73 109.3(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C53 C68 H68A 109.5 . . ?
C53 C68 H68B 109.5 . . ?
C53 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C53 C69 H69A 109.5 . . ?
C53 C69 H69B 109.5 . . ?
C53 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
B4 C70 H70A 109.5 . . ?
B4 C70 H70B 109.5 . . ?
B4 C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
B4 C71 H71A 109.5 . . ?
B4 C71 H71B 109.5 . . ?
B4 C71 H71C 109.5 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C66 C73 H73A 109.5 . . ?
C66 C73 H73B 109.5 . . ?
C66 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C26 B1 C27 113.3(3) . . ?
N5 B1 C26 107.1(3) . . ?
N5 B1 C27 108.7(3) . . ?
N5 B1 N7 112.1(3) . . ?
N7 B1 C26 108.7(3) . . ?
N7 B1 C27 107.1(3) . . ?
C34 B2 C35 111.8(3) . . ?
N6 B2 C34 107.9(3) . . ?
N6 B2 C35 107.5(3) . . ?
N9 B2 C34 108.7(3) . . ?
N9 B2 C35 109.4(3) . . ?
N9 B2 N6 111.7(3) . . ?
C58 B3 C59 112.1(3) . . ?
N12 B3 C58 108.1(3) . . ?
N12 B3 C59 107.6(3) . . ?
N12 B3 N14 111.4(3) . . ?
N14 B3 C58 108.6(3) . . ?
N14 B3 C59 109.1(3) . . ?
C71 B4 C70 112.5(4) . . ?
N13 B4 C70 110.0(4) . . ?
N13 B4 C71 107.0(3) . . ?
N13 B4 N17 113.2(3) . . ?
N17 B4 C70 106.8(3) . . ?
N17 B4 C71 107.4(4) . . ?
C7 Fe1 C10 85.52(16) . . ?
C7 Fe1 N21 88.46(14) . . ?
C7 Fe1 N1 174.99(14) . . ?
C10 Fe1 N21 170.69(15) . . ?
C10 Fe1 N1 89.84(14) . . ?
N1 Fe1 N21 96.38(13) . . ?
C46 Fe2 C49 86.39(16) . . ?
C46 Fe2 N16 174.86(16) . . ?
C46 Fe2 N19 89.62(14) . . ?
C49 Fe2 N19 172.96(15) . . ?
N16 Fe2 C49 88.85(14) . . ?
N16 Fe2 N19 94.92(13) . . ?
C13 N1 Fe1 134.4(2) . . ?
C18 N1 C13 126.3(3) . . ?
C18 N1 Fe1 98.3(2) . . ?
C10 N2 C6 131.0(3) . . ?
C10 N2 C12 110.5(3) . . ?
C12 N2 C6 118.1(3) . . ?
C47 N3 C43 119.5(3) . . ?
C49 N3 C43 130.1(3) . . ?
C49 N3 C47 110.3(3) . . ?
C7 N4 C1 122.0(3) . . ?
C7 N4 C9 110.4(3) . . ?
C9 N4 C1 127.7(3) . . ?
C7 N5 C8 108.8(3) . . ?
C7 N5 B1 127.2(3) . . ?
C8 N5 B1 123.0(3) . . ?
C10 N6 C11 110.2(3) . . ?
C10 N6 B2 133.0(3) . . ?
C11 N6 B2 116.8(3) . . ?
C15 N7 B1 113.5(3) . . ?
C17 N7 C15 108.4(3) . . ?
C17 N7 B1 137.8(3) . . ?
C16 N8 C17 106.8(3) . . ?
C16 N8 C28 118.9(3) . . ?
C17 N8 C28 133.3(3) . . ?
C18 N9 C20 107.9(3) . . ?
C18 N9 B2 128.9(3) . . ?
C20 N9 B2 120.4(3) . . ?
C18 N10 C19 108.9(3) . . ?
C18 N10 C29 124.1(3) . . ?
C19 N10 C29 123.7(3) . . ?
C44 N11 C38 128.2(3) . . ?
C46 N11 C38 121.1(3) . . ?
C46 N11 C44 110.3(3) . . ?
C45 N12 B3 120.0(3) . . ?
C46 N12 C45 108.6(3) . . ?
C46 N12 B3 130.6(3) . . ?
C48 N13 B4 119.3(3) . . ?
C49 N13 C48 109.6(3) . . ?
C49 N13 B4 129.0(3) . . ?
C50 N14 C52 107.8(3) . . ?
C50 N14 B3 117.6(3) . . ?
C52 N14 B3 131.8(3) . . ?
C51 N15 C52 108.2(3) . . ?
C51 N15 C60 119.1(3) . . ?
C52 N15 C60 132.0(3) . . ?
C53 N16 Fe2 131.6(2) . . ?
C55 N16 C53 118.6(3) . . ?
C55 N16 Fe2 105.3(2) . . ?
C55 N17 C57 108.3(3) . . ?
C55 N17 B4 132.7(3) . . ?
C57 N17 B4 118.5(3) . . ?
C55 N18 C56 109.6(3) . . ?
C55 N18 C61 123.3(3) . . ?
C56 N18 C61 124.6(3) . . ?
C52 N19 C66 123.0(3) . . ?
C52 N19 Fe2 107.0(2) . . ?
C66 N19 Fe2 127.7(2) . . ?

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
C1 C2 C3 C4 -57.1(4) . . . . ?
C1 C6 N2 C10 17.5(6) . . . . ?
C1 C6 N2 C12 -170.1(3) . . . . ?
C2 C1 C6 C5 -55.2(4) . . . . ?
C2 C1 C6 N2 179.3(3) . . . . ?
C2 C1 N4 C7 152.3(3) . . . . ?
C2 C1 N4 C9 -28.0(5) . . . . ?
C2 C3 C4 C5 55.0(5) . . . . ?
C3 C4 C5 C6 -55.1(5) . . . . ?
C4 C5 C6 C1 55.1(4) . . . . ?
C4 C5 C6 N2 -178.0(3) . . . . ?
C5 C6 N2 C10 -107.7(4) . . . . ?
C5 C6 N2 C12 64.7(4) . . . . ?
C6 C1 C2 C3 57.4(4) . . . . ?
C6 C1 N4 C7 -83.3(4) . . . . ?
C6 C1 N4 C9 96.3(4) . . . . ?
C8 C9 N4 C1 -179.6(3) . . . . ?
C8 C9 N4 C7 0.1(4) . . . . ?
C9 C8 N5 C7 0.8(4) . . . . ?
C9 C8 N5 B1 170.2(3) . . . . ?
C11 C12 N2 C6 -174.8(3) . . . . ?
C11 C12 N2 C10 -0.9(5) . . . . ?
C12 C11 N6 C10 -0.1(5) . . . . ?
C12 C11 N6 B2 176.9(3) . . . . ?
C14 C13 N1 C18 -144.2(4) . . . . ?
C14 C13 N1 Fe1 50.2(4) . . . . ?
C15 C16 N8 C17 -0.9(4) . . . . ?
C15 C16 N8 C28 169.3(3) . . . . ?
C16 C15 N7 C17 0.1(4) . . . . ?
C16 C15 N7 B1 -174.4(3) . . . . ?
C17 N21 C22 C23 -78.1(4) . . . . ?
C17 N21 C22 C36 43.1(5) . . . . ?
C17 N21 C22 C37 164.3(3) . . . . ?
C19 C20 N9 C18 2.2(4) . . . . ?
C19 C20 N9 B2 -160.5(3) . . . . ?
C20 C19 N10 C18 1.3(4) . . . . ?
C20 C19 N10 C29 -158.8(3) . . . . ?
N21 C17 N7 C15 -177.3(4) . . . . ?
N21 C17 N7 B1 -4.8(7) . . . . ?
N21 C17 N8 C16 177.7(3) . . . . ?
N21 C17 N8 C28 9.5(6) . . . . ?
C24 C13 N1 C18 -26.7(5) . . . . ?
C24 C13 N1 Fe1 167.6(3) . . . . ?
C25 C13 N1 C18 97.1(4) . . . . ?
C25 C13 N1 Fe1 -68.6(4) . . . . ?
C26 B1 N5 C7 73.7(5) . . . . ?
C26 B1 N5 C8 -93.7(4) . . . . ?
C26 B1 N7 C15 61.6(4) . . . . ?
C26 B1 N7 C17 -110.7(5) . . . . ?
C27 B1 N5 C7 -163.6(3) . . . . ?
C27 B1 N5 C8 29.0(5) . . . . ?
C27 B1 N7 C15 -61.2(4) . . . . ?
C27 B1 N7 C17 126.6(5) . . . . ?
C28 C29 C30 C31 54.3(4) . . . . ?
C28 C29 N10 C18 -118.9(4) . . . . ?
C28 C29 N10 C19 38.3(5) . . . . ?
C29 C28 C33 C32 58.7(4) . . . . ?
C29 C28 N8 C16 -129.8(3) . . . . ?
C29 C28 N8 C17 37.2(5) . . . . ?
C29 C30 C31 C32 -56.5(4) . . . . ?
C30 C29 N10 C18 120.8(4) . . . . ?
C30 C29 N10 C19 -82.0(4) . . . . ?
C30 C31 C32 C33 58.6(4) . . . . ?
C31 C32 C33 C28 -59.6(4) . . . . ?
C33 C28 C29 C30 -55.6(4) . . . . ?
C33 C28 C29 N10 -177.3(3) . . . . ?
C33 C28 N8 C16 99.1(4) . . . . ?
C33 C28 N8 C17 -93.8(5) . . . . ?
C34 B2 N6 C10 -126.4(4) . . . . ?
C34 B2 N6 C11 57.5(4) . . . . ?
C34 B2 N9 C18 175.2(4) . . . . ?
C34 B2 N9 C20 -26.2(5) . . . . ?
C35 B2 N6 C10 112.9(5) . . . . ?
C35 B2 N6 C11 -63.2(4) . . . . ?
C35 B2 N9 C18 -62.5(5) . . . . ?
C35 B2 N9 C20 96.1(4) . . . . ?
C38 C39 C40 C41 -56.0(5) . . . . ?
C38 C43 N3 C47 -170.4(3) . . . . ?
C38 C43 N3 C49 9.2(5) . . . . ?
C39 C38 C43 C42 -56.5(4) . . . . ?
C39 C38 C43 N3 179.9(3) . . . . ?
C39 C38 N11 C44 -29.5(5) . . . . ?
C39 C38 N11 C46 142.2(4) . . . . ?
C39 C40 C41 C42 56.3(5) . . . . ?
C40 C41 C42 C43 -57.8(5) . . . . ?
C41 C42 C43 C38 57.8(4) . . . . ?
C41 C42 C43 N3 -176.8(3) . . . . ?
C42 C43 N3 C47 66.1(4) . . . . ?
C42 C43 N3 C49 -114.2(4) . . . . ?
C43 C38 C39 C40 56.4(4) . . . . ?
C43 C38 N11 C44 95.5(4) . . . . ?
C43 C38 N11 C46 -92.8(4) . . . . ?
C44 C45 N12 C46 0.4(5) . . . . ?
C44 C45 N12 B3 -170.8(4) . . . . ?
C45 C44 N11 C38 171.7(4) . . . . ?
C45 C44 N11 C46 -0.8(4) . . . . ?
C47 C48 N13 C49 0.9(4) . . . . ?
C47 C48 N13 B4 -163.9(3) . . . . ?
C48 C47 N3 C43 179.4(3) . . . . ?
C48 C47 N3 C49 -0.3(4) . . . . ?
C50 C51 N15 C52 -0.2(5) . . . . ?
C50 C51 N15 C60 171.1(3) . . . . ?
C51 C50 N14 C52 -0.2(5) . . . . ?
C51 C50 N14 B3 163.2(4) . . . . ?
C54 C53 N16 C55 -166.3(4) . . . . ?
C54 C53 N16 Fe2 -14.0(5) . . . . ?
C56 C57 N17 C55 -0.1(4) . . . . ?
C56 C57 N17 B4 172.4(3) . . . . ?
C57 C56 N18 C55 -0.7(4) . . . . ?
C57 C56 N18 C61 -163.5(3) . . . . ?
C58 B3 N12 C45 58.4(4) . . . . ?
C58 B3 N12 C46 -110.5(4) . . . . ?
C58 B3 N14 C50 -92.5(4) . . . . ?
C58 B3 N14 C52 66.0(5) . . . . ?
C59 B3 N12 C45 -62.8(5) . . . . ?
C59 B3 N12 C46 128.2(4) . . . . ?
C59 B3 N14 C50 29.9(5) . . . . ?
C59 B3 N14 C52 -171.6(4) . . . . ?
C60 C61 C62 C63 57.3(4) . . . . ?
C60 C61 N18 C55 -109.9(4) . . . . ?
C60 C61 N18 C56 50.6(4) . . . . ?
C61 C60 C65 C64 59.9(4) . . . . ?
C61 C60 N15 C51 -118.4(4) . . . . ?
C61 C60 N15 C52 50.3(5) . . . . ?
C61 C62 C63 C64 -55.5(4) . . . . ?
C62 C61 N18 C55 129.8(3) . . . . ?
C62 C61 N18 C56 -69.7(4) . . . . ?
C62 C63 C64 C65 54.5(4) . . . . ?
C63 C64 C65 C60 -56.3(4) . . . . ?
C65 C60 C61 C62 -59.9(4) . . . . ?
C65 C60 C61 N18 178.3(3) . . . . ?
C65 C60 N15 C51 111.0(4) . . . . ?
C65 C60 N15 C52 -80.2(5) . . . . ?
C67 C66 N19 C52 -0.9(5) . . . . ?
C67 C66 N19 Fe2 -161.6(3) . . . . ?
C68 C53 N16 C55 74.4(5) . . . . ?
C68 C53 N16 Fe2 -133.3(3) . . . . ?
C69 C53 N16 C55 -47.2(5) . . . . ?
C69 C53 N16 Fe2 105.0(4) . . . . ?
C70 B4 N13 C48 -28.5(5) . . . . ?
C70 B4 N13 C49 170.0(4) . . . . ?
C70 B4 N17 C55 -126.7(4) . . . . ?
C70 B4 N17 C57 63.1(5) . . . . ?
C71 B4 N13 C48 94.0(4) . . . . ?
C71 B4 N13 C49 -67.5(5) . . . . ?
C71 B4 N17 C55 112.4(4) . . . . ?
C71 B4 N17 C57 -57.8(5) . . . . ?
C72 C66 N19 C52 -123.8(4) . . . . ?
C72 C66 N19 Fe2 75.5(4) . . . . ?
C73 C66 N19 C52 119.6(4) . . . . ?
C73 C66 N19 Fe2 -41.0(4) . . . . ?
Fe1 C7 N4 C1 -3.9(4) . . . . ?
Fe1 C7 N4 C9 176.4(2) . . . . ?
Fe1 C7 N5 C8 -176.3(3) . . . . ?
Fe1 C7 N5 B1 14.9(6) . . . . ?
Fe1 C10 N2 C6 -11.9(6) . . . . ?
Fe1 C10 N2 C12 175.3(3) . . . . ?
Fe1 C10 N6 C11 -175.5(3) . . . . ?
Fe1 C10 N6 B2 8.2(6) . . . . ?
Fe1 N21 C22 C23 140.0(3) . . . . ?
Fe1 N21 C22 C36 -98.8(4) . . . . ?
Fe1 N21 C22 C37 22.3(4) . . . . ?
Fe2 C46 N11 C38 10.6(5) . . . . ?
Fe2 C46 N11 C44 -176.3(3) . . . . ?
Fe2 C46 N12 C45 176.0(3) . . . . ?
Fe2 C46 N12 B3 -14.1(6) . . . . ?
Fe2 C49 N3 C43 6.4(6) . . . . ?
Fe2 C49 N3 C47 -174.0(3) . . . . ?
Fe2 C49 N13 C48 174.4(3) . . . . ?
Fe2 C49 N13 B4 -22.7(5) . . . . ?
N1 C18 N9 C20 173.2(4) . . . . ?
N1 C18 N9 B2 -26.1(6) . . . . ?
N1 C18 N10 C19 -174.1(4) . . . . ?
N1 C18 N10 C29 -14.0(6) . . . . ?
N2 C10 N6 C11 -0.5(4) . . . . ?
N2 C10 N6 B2 -176.7(4) . . . . ?
N3 C47 C48 N13 -0.4(4) . . . . ?
N3 C49 N13 C48 -1.1(4) . . . . ?
N3 C49 N13 B4 161.8(3) . . . . ?
N4 C1 C2 C3 -176.7(3) . . . . ?
N4 C1 C6 C5 179.9(3) . . . . ?
N4 C1 C6 N2 54.3(4) . . . . ?
N4 C7 N5 C8 -0.7(4) . . . . ?
N4 C7 N5 B1 -169.6(3) . . . . ?
N5 C7 N4 C1 -179.9(3) . . . . ?
N5 C7 N4 C9 0.4(4) . . . . ?
N5 C8 C9 N4 -0.5(4) . . . . ?
N5 B1 N7 C15 179.7(3) . . . . ?
N5 B1 N7 C17 7.5(6) . . . . ?
N6 C10 N2 C6 173.7(4) . . . . ?
N6 C10 N2 C12 0.8(4) . . . . ?
N6 C11 C12 N2 0.6(5) . . . . ?
N6 B2 N9 C18 56.3(5) . . . . ?
N6 B2 N9 C20 -145.1(4) . . . . ?
N7 C15 C16 N8 0.5(5) . . . . ?
N7 C17 N21 C22 -86.9(5) . . . . ?
N7 C17 N21 Fe1 59.8(5) . . . . ?
N7 C17 N8 C16 0.9(4) . . . . ?
N7 C17 N8 C28 -167.2(3) . . . . ?
N7 B1 N5 C7 -45.5(5) . . . . ?
N7 B1 N5 C8 147.1(3) . . . . ?
N8 C17 N21 C22 97.1(4) . . . . ?
N8 C17 N21 Fe1 -116.2(3) . . . . ?
N8 C17 N7 C15 -0.6(4) . . . . ?
N8 C17 N7 B1 171.9(4) . . . . ?
N8 C28 C29 C30 171.5(3) . . . . ?
N8 C28 C29 N10 49.9(4) . . . . ?
N8 C28 C33 C32 -169.7(3) . . . . ?
N9 C18 N1 C13 124.3(4) . . . . ?
N9 C18 N1 Fe1 -66.0(4) . . . . ?
N9 C18 N10 C19 0.0(4) . . . . ?
N9 C18 N10 C29 160.1(3) . . . . ?
N9 B2 N6 C10 -7.0(6) . . . . ?
N9 B2 N6 C11 176.9(3) . . . . ?
N10 C18 N1 C13 -62.5(5) . . . . ?
N10 C18 N1 Fe1 107.2(4) . . . . ?
N10 C18 N9 C20 -1.3(4) . . . . ?
N10 C18 N9 B2 159.4(3) . . . . ?
N10 C19 C20 N9 -2.1(4) . . . . ?
N10 C29 C30 C31 175.0(3) . . . . ?
N11 C38 C39 C40 -177.0(3) . . . . ?
N11 C38 C43 C42 178.6(3) . . . . ?
N11 C38 C43 N3 54.9(4) . . . . ?
N11 C44 C45 N12 0.2(4) . . . . ?
N11 C46 N12 C45 -0.9(4) . . . . ?
N11 C46 N12 B3 169.0(4) . . . . ?
N12 C46 N11 C38 -172.0(3) . . . . ?
N12 C46 N11 C44 1.1(4) . . . . ?
N12 B3 N14 C50 148.5(3) . . . . ?
N12 B3 N14 C52 -53.0(5) . . . . ?
N13 C49 N3 C43 -178.8(3) . . . . ?
N13 C49 N3 C47 0.9(4) . . . . ?
N13 B4 N17 C55 -5.5(6) . . . . ?
N13 B4 N17 C57 -175.7(3) . . . . ?
N14 C50 C51 N15 0.2(5) . . . . ?
N14 C52 N15 C51 0.1(4) . . . . ?
N14 C52 N15 C60 -169.6(3) . . . . ?
N14 C52 N19 C66 -105.6(4) . . . . ?
N14 C52 N19 Fe2 58.5(4) . . . . ?
N14 B3 N12 C45 177.7(3) . . . . ?
N14 B3 N12 C46 8.8(6) . . . . ?
N15 C52 N14 C50 0.1(4) . . . . ?
N15 C52 N14 B3 -160.0(4) . . . . ?
N15 C52 N19 C66 85.2(5) . . . . ?
N15 C52 N19 Fe2 -110.7(4) . . . . ?
N15 C60 C61 C62 167.8(3) . . . . ?
N15 C60 C61 N18 46.0(4) . . . . ?
N15 C60 C65 C64 -167.8(3) . . . . ?
N16 C55 N17 C57 176.2(4) . . . . ?
N16 C55 N17 B4 5.2(7) . . . . ?
N16 C55 N18 C56 -176.1(3) . . . . ?
N16 C55 N18 C61 -13.0(5) . . . . ?
N17 C55 N16 C53 93.0(5) . . . . ?
N17 C55 N16 Fe2 -65.9(4) . . . . ?
N17 C55 N18 C56 0.6(4) . . . . ?
N17 C55 N18 C61 163.7(3) . . . . ?
N17 B4 N13 C48 -147.9(3) . . . . ?
N17 B4 N13 C49 50.6(5) . . . . ?
N18 C55 N16 C53 -91.1(4) . . . . ?
N18 C55 N16 Fe2 110.0(3) . . . . ?
N18 C55 N17 C57 -0.3(4) . . . . ?
N18 C55 N17 B4 -171.3(4) . . . . ?
N18 C56 C57 N17 0.5(4) . . . . ?
N18 C61 C62 C63 178.5(3) . . . . ?
N19 C52 N14 C50 -171.0(4) . . . . ?
N19 C52 N14 B3 29.0(6) . . . . ?
N19 C52 N15 C51 170.9(4) . . . . ?
N19 C52 N15 C60 1.2(7) . . . . ?

_smtbx_masks_special_details     ?
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 0.513 0.421 -0.228 504.6 124.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.956(12)
2 0.044(12)

