#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:14:48 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716355.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716355
loop_
_publ_author_name
'Russell, Jerred J.'
'DeJesus, Joseph F.'
'Smith, Brett A.'
'Nalaoh, Phattananawee'
'Vogiatzis, Konstantinos D.'
'Jenkins, David M.'
_publ_section_title
;
 Disparate reactivity of a chiral iron(II) tetracarbene complex with
 organic azides.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10819
_journal_page_last               10823
_journal_paper_doi               10.1039/d4dt01422g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C36 H58 B2 Fe N10)'
_chemical_formula_sum            'C72 H116 B4 Fe2 N20'
_chemical_formula_weight         1416.78
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-02-09 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                105.924(8)
_cell_angle_beta                 97.804(8)
_cell_angle_gamma                98.957(8)
_cell_formula_units_Z            1
_cell_length_a                   11.847(3)
_cell_length_b                   12.104(3)
_cell_length_c                   16.289(5)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.50
_cell_volume                     2179.2(10)
_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)'
_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_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_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_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_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_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
_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_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_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0377
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01422g3.cif
_cod_data_source_block           mo_jenkins_jerred_jr0221_0m
_cod_depositor_comments
'Adding full bibliography for 7716352--7716355.cif.'
_cod_original_cell_volume        2179.3(10)
_cod_database_code               7716355
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.862
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 . . . . .
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'
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_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_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) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.956(12)
2 0.044(12)
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 ?
