#------------------------------------------------------------------------------
#$Date: 2026-04-15 00:03:26 +0200 (Wed 15 de Apr de 2026) $
#$Revision: 305541 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/57/7135741.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_7135741
loop_
_publ_author_name
'Gao, Liu'
'Wang, Jinfeng'
'Shen, Keshen'
'Jing, Xu'
'Duan, Chunying'
_publ_section_title
;
 Bioinspired Metal-Organic Helicate Drives Electrocatalytic Ethane
 Production from Carbon Dioxide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC01440B
_journal_year                    2026
_chemical_formula_moiety         'C105 H78 Fe2 N18 O9, 4(C3 H7 N O), 3(B F4)'
_chemical_formula_sum            'C117 H106 B3 F12 Fe2 N22 O13'
_chemical_formula_weight         2400.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-05
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2026-02-02 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                105.195(7)
_cell_angle_beta                 110.112(6)
_cell_angle_gamma                96.793(7)
_cell_formula_units_Z            2
_cell_length_a                   18.370(3)
_cell_length_b                   21.463(3)
_cell_length_c                   24.249(4)
_cell_measurement_reflns_used    9341
_cell_measurement_temperature    185.00
_cell_measurement_theta_max      51.462
_cell_measurement_theta_min      4.822
_cell_volume                     8432(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      185.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.1547
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            319035
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.269
_diffrn_reflns_theta_max         53.269
_diffrn_reflns_theta_min         1.785
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_description       block
_exptl_crystal_F_000             2482
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1551
_refine_ls_number_reflns         29321
_refine_ls_number_restraints     1765
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.1203
_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)+(0.0300P)²+13.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2754
_refine_ls_wR_factor_ref         0.2931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17985
_reflns_number_total             29321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc01440b2.cif
_cod_data_source_block           12561_0m_a
_cod_database_code               7135741
_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   0.880
_shelx_estimated_absorpt_t_min   0.848
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O12-C90 = O14-C90 = O9-C83 = O11-C83
 1.4 with sigma of 0.02
 H11-H23
 2.1 with sigma of 0.02
 F5-F6 \\sim F5-F7 \\sim F5-F8 \\sim F6-F7 \\sim F6-F8 \\sim F7-F8
 with sigma of 0.04
 B1-F3 \\sim B1-F4 \\sim B1-F1 \\sim B1-F2
 with sigma of 0.02
 B2-F5 \\sim B2-F6 \\sim B2-F7 \\sim B2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F1 \\sim F3-F2 \\sim F4-F1 \\sim F4-F2 \\sim F1-F2
 with sigma of 0.04
 F9-F12 \\sim F9-F10 \\sim F9-F11 \\sim F12-F10 \\sim F12-F11 \\sim F10-F11
 with sigma of 0.04
 B14-F9 \\sim B14-F12 \\sim B14-F10 \\sim B14-F11
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(F9) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(B14) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(B1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
5. Others
 Sof(H83A)=Sof(H90A)=Sof(O11)=Sof(H11)=Sof(O12)=Sof(H12A)=1-FVAR(1)
 Sof(H83)=Sof(O9)=Sof(H9A)=Sof(H90)=Sof(O14)=Sof(H14A)=FVAR(1)
 Sof(H86A)=Sof(O10)=Sof(H10A)=1-FVAR(2)
 Sof(H86)=Sof(O13)=Sof(H13)=FVAR(2)
6.a Riding coordinates:
 O9(H9A), O14(H14A)
6.b Ternary CH refined with riding coordinates:
 C83(H83), C83(H83A), C86(H86A), C86(H86), C90(H90A), C90(H90)
6.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N8(H8), N12(H12), N15(H15), C1(H1), C2(H2), N17(H17), C4(H4),
 C7(H7), C8(H8A), C9(H9), C10(H10), C14(H14), C15(H15A), C17(H17A), C19(H19),
 C20(H20), C23(H23), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
  C38(H38), C40(H40), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C57(H57), C58(H58), C59(H59), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74),
 C75(H75), C76(H76), C78(H78), C79(H79), C81(H81), C82(H82), C85(H85), C87(H87),
  C88(H88), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96),
 C97(H97), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102), C103(H103),
 C106(H106), C107(H107), C108(H108), C109(H109), C110(H110), C113(H113),
 C115(H115)
6.d Fitted hexagon refined as free rotating group:
 C75(C76,C77,C78,C79,C80)
6.e Idealised Me refined as rotating group:
 C89(H89A,H89B,H89C), C104(H10B,H10C,H10D), C105(H10E,H10F,H10G), C111(H11A,
 H11B,H11C), C112(H11D,H11E,H11F), C114(H11G,H11H,H11I), C116(H11J,H11K,H11L),
 C117(H11M,H11N,H11O)
6.f Idealised tetrahedral OH refined as rotating group:
 O10(H10A), O11(H11), O12(H12A), O13(H13)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
Fe1 Fe 0.05430(4) 0.28989(3) 0.08109(4) 0.0876(3) Uani 1 1 d . U . . .
Fe2 Fe 0.64853(5) 1.16314(5) 0.40731(4) 0.1010(3) Uani 1 1 d . U . . .
N1 N 0.0094(2) 0.36159(19) 0.05604(19) 0.0829(7) Uani 1 1 d . U . . .
N2 N 0.1489(2) 0.30865(18) 0.06314(18) 0.0836(6) Uani 1 1 d . U . . .
N3 N 0.3381(2) 1.04744(19) 0.30223(17) 0.0795(9) Uani 1 1 d . U . . .
H3 H 0.350458 1.037984 0.337043 0.095 Uiso 1 1 calc R U . . .
N4 N 0.6235(3) 1.1137(3) 0.45799(18) 0.0996(7) Uani 1 1 d . U . . .
N5 N 0.1065(2) 0.34015(19) 0.17048(18) 0.0831(7) Uani 1 1 d . U . . .
N6 N 0.2963(2) 0.4385(2) 0.29170(18) 0.0886(10) Uani 1 1 d . U . . .
H6 H 0.318738 0.441383 0.265458 0.106 Uiso 1 1 calc R U . . .
O1 O -0.0946(2) 0.57639(19) 0.0543(2) 0.1122(12) Uani 1 1 d . U . . .
O2 O 0.2361(2) 1.0361(2) 0.21374(18) 0.1175(14) Uani 1 1 d . U . . .
O3 O 0.6044(3) 0.9343(2) 0.56739(16) 0.1279(13) Uani 1 1 d . U . . .
N7 N -0.0350(3) 0.2701(2) 0.1046(2) 0.1028(7) Uani 1 1 d . U . . .
N8 N -0.0014(2) 0.5335(2) 0.1142(2) 0.0905(10) Uani 1 1 d . U . . .
H8 H 0.036710 0.541738 0.150957 0.109 Uiso 1 1 calc R U . . .
N9 N 0.5400(2) 1.1366(2) 0.34237(18) 0.0912(8) Uani 1 1 d . U . . .
N10 N 0.6173(3) 1.2332(3) 0.4592(2) 0.1103(7) Uani 1 1 d . U . . .
N11 N 0.0999(3) 0.2155(2) 0.0986(2) 0.0982(7) Uani 1 1 d . U . . .
N12 N 0.2612(3) 0.4243(2) 0.0184(2) 0.0946(10) Uani 1 1 d . U . . .
H12 H 0.223393 0.446131 0.010033 0.113 Uiso 1 1 calc R U . . .
N13 N -0.0068(3) 0.2407(2) -0.0069(2) 0.0996(8) Uani 1 1 d . U . . .
N14 N 0.6855(3) 1.0919(2) 0.36165(19) 0.0989(7) Uani 1 1 d . U . . .
N15 N 0.6182(3) 0.9449(2) 0.2245(2) 0.0990(11) Uani 1 1 d . U . . .
H15 H 0.569184 0.934131 0.221963 0.119 Uiso 1 1 calc R U . . .
C1 C 0.1735(3) 0.3590(2) 0.0468(2) 0.0824(9) Uani 1 1 d . U . . .
H1 H 0.142555 0.391381 0.044140 0.099 Uiso 1 1 calc R U . . .
N16 N 0.6665(3) 1.2127(2) 0.3543(2) 0.1081(9) Uani 1 1 d . U . . .
C2 C 0.1842(3) 0.3740(2) 0.2011(2) 0.0786(10) Uani 1 1 d . U . . .
H2 H 0.216617 0.377725 0.178413 0.094 Uiso 1 1 calc R U . . .
N17 N 0.6222(3) 0.9550(3) 0.4845(2) 0.1114(11) Uani 1 1 d . U . . .
H17 H 0.633094 0.938131 0.451839 0.134 Uiso 1 1 calc R U . . .
C3 C 0.1105(3) 0.8856(3) 0.2984(3) 0.0915(11) Uani 1 1 d . U . . .
C4 C 0.4748(3) 1.1020(2) 0.3430(2) 0.0831(12) Uani 1 1 d . U . . .
H4 H 0.480492 1.086958 0.377434 0.100 Uiso 1 1 calc R U . . .
O4 O 0.6988(3) 0.9238(3) 0.1736(2) 0.1361(16) Uani 1 1 d . U . . .
O5 O 0.2899(3) 0.7591(3) 0.3313(2) 0.1390(15) Uani 1 1 d . U . . .
C5 C 0.4005(3) 1.0870(2) 0.2968(2) 0.0798(11) Uani 1 1 d . U . . .
C6 C -0.0496(3) 0.2750(3) -0.0404(2) 0.0906(11) Uani 1 1 d . U . . .
C7 C 0.6295(3) 1.0515(3) 0.4547(2) 0.0998(10) Uani 1 1 d . U . . .
H7 H 0.644900 1.027106 0.423411 0.120 Uiso 1 1 calc R U . . .
C8 C -0.0812(3) 0.3886(3) -0.0286(3) 0.0881(11) Uani 1 1 d . U . . .
H8A H -0.117692 0.374803 -0.070641 0.106 Uiso 1 1 calc R U . . .
C9 C 0.2420(3) 0.9350(2) 0.3107(2) 0.0814(11) Uani 1 1 d . U . . .
H9 H 0.297618 0.937358 0.326023 0.098 Uiso 1 1 calc R U . . .
C10 C 0.0200(3) 0.4240(2) 0.0922(2) 0.0849(11) Uani 1 1 d . U . . .
H10 H 0.055902 0.437280 0.134453 0.102 Uiso 1 1 calc R U . . .
C11 C -0.0411(3) 0.3435(2) -0.0052(2) 0.0847(10) Uani 1 1 d . U . . .
C12 C -0.0187(3) 0.4698(2) 0.0710(2) 0.0851(10) Uani 1 1 d . U . . .
C13 C 0.2112(3) 0.9767(2) 0.2775(2) 0.0775(10) Uani 1 1 d . U . . .
C14 C 0.1920(3) 0.8902(2) 0.3215(2) 0.0852(11) Uani 1 1 d . U . . .
H14 H 0.213659 0.862595 0.344691 0.102 Uiso 1 1 calc R U . . .
C15 C 0.0808(3) 0.9264(3) 0.2650(3) 0.0979(13) Uani 1 1 d . U . . .
H15A H 0.024968 0.923159 0.248256 0.117 Uiso 1 1 calc R U . . .
O6 O 0.3213(3) 0.4631(3) 0.39415(19) 0.154(2) Uani 1 1 d . U . . .
C16 C 0.2165(3) 0.4035(2) 0.2658(2) 0.0849(11) Uani 1 1 d . U . . .
C17 C -0.0969(3) 0.2458(3) -0.1042(2) 0.0984(13) Uani 1 1 d . U . . .
H17A H -0.125581 0.270923 -0.127145 0.118 Uiso 1 1 calc R U . . .
C18 C 0.2633(3) 1.0225(2) 0.2619(2) 0.0805(11) Uani 1 1 d . U . . .
O7 O 0.3838(3) 0.4208(2) 0.0192(3) 0.1403(16) Uani 1 1 d . U . . .
C19 C 0.4378(3) 0.5423(3) 0.3307(2) 0.0946(13) Uani 1 1 d . U . . .
H19 H 0.397703 0.536292 0.291267 0.114 Uiso 1 1 calc R U . . .
C20 C -0.0684(3) 0.4507(3) 0.0080(2) 0.0890(11) Uani 1 1 d . U . . .
H20 H -0.092978 0.481864 -0.008630 0.107 Uiso 1 1 calc R U . . .
F1 F 0.3814(3) 0.8881(3) 0.2682(3) 0.1823(17) Uani 1 1 d D U . . .
N18 N 0.7606(3) 1.1874(3) 0.4645(2) 0.1190(9) Uani 1 1 d . U . . .
C21 C 0.4221(3) 0.5090(3) 0.3675(2) 0.1008(14) Uani 1 1 d . U . . .
C22 C 0.2421(3) 0.3685(3) 0.0331(2) 0.0885(10) Uani 1 1 d . U . . .
C23 C 0.3021(3) 0.6195(3) 0.0035(3) 0.0973(12) Uani 1 1 d . U . . .
H23 H 0.267752 0.648388 0.008479 0.117 Uiso 1 1 calc DR U . . .
C24 C -0.0386(3) 0.5841(3) 0.1043(3) 0.0922(11) Uani 1 1 d . U . . .
C25 C 0.6402(3) 1.0421(3) 0.3092(2) 0.0940(11) Uani 1 1 d . U . . .
H25 H 0.584117 1.037403 0.293347 0.113 Uiso 1 1 calc R U . . .
O8 O 0.6640(3) 1.1880(3) 0.1078(3) 0.178(3) Uani 1 1 d . U . . .
C26 C 0.6053(4) 1.2010(3) 0.2996(3) 0.1028(14) Uani 1 1 d . U . . .
C27 C 0.6716(3) 0.9980(3) 0.2778(3) 0.0948(11) Uani 1 1 d . U . . .
C28 C 0.5319(3) 1.1598(3) 0.2947(2) 0.0962(13) Uani 1 1 d . U . . .
C29 C 0.5110(3) 0.5848(3) 0.3498(3) 0.1004(14) Uani 1 1 d . U . . .
H29 H 0.520687 0.608414 0.323929 0.120 Uiso 1 1 calc R U . . .
C30 C 0.5854(4) 1.1194(4) 0.5462(2) 0.1136(12) Uani 1 1 d . U . . .
H30 H 0.571133 1.144181 0.578008 0.136 Uiso 1 1 calc R U . . .
C31 C 0.6040(4) 0.8138(4) 0.4308(3) 0.1185(14) Uani 1 1 d . U . . .
H31 H 0.586410 0.836480 0.401646 0.142 Uiso 1 1 calc R U . . .
C32 C 0.1307(3) 0.9717(3) 0.2557(3) 0.0924(12) Uani 1 1 d . U . . .
H32 H 0.108869 1.000187 0.233637 0.111 Uiso 1 1 calc R U . . .
C33 C 0.6139(3) 1.0200(3) 0.4959(2) 0.1066(11) Uani 1 1 d . U . . .
C34 C 0.2895(3) 0.5594(3) 0.0147(3) 0.0970(12) Uani 1 1 d . U . . .
H34 H 0.248830 0.549066 0.028890 0.116 Uiso 1 1 calc R U . . .
C35 C 0.1974(4) 0.2622(3) 0.0688(3) 0.0969(10) Uani 1 1 d . U . . .
C36 C 0.5958(3) 1.2156(3) 0.5025(3) 0.1101(11) Uani 1 1 d . U . . .
C37 C 0.3377(3) 0.5134(3) 0.0048(3) 0.0962(11) Uani 1 1 d . U . . .
C38 C 0.3923(3) 1.1069(3) 0.2457(2) 0.0936(14) Uani 1 1 d . U . . .
H38 H 0.342320 1.095085 0.211674 0.112 Uiso 1 1 calc R U . . .
C39 C 0.6153(3) 0.9133(3) 0.5190(2) 0.1086(12) Uani 1 1 d . U . . .
C40 C 0.4592(3) 1.1447(3) 0.2451(3) 0.1015(15) Uani 1 1 d . U . . .
H40 H 0.454865 1.160062 0.211012 0.122 Uiso 1 1 calc R U . . .
N19 N 0.6329(3) 1.0872(3) 0.1157(3) 0.1274(16) Uani 1 1 d . U . . .
C41 C 0.0614(3) 0.3358(3) 0.2027(3) 0.0972(12) Uani 1 1 d . U . . .
C42 C 0.6012(3) 1.1493(3) 0.5033(2) 0.1058(11) Uani 1 1 d . U . . .
C43 C 0.1683(4) 0.2119(3) 0.0891(3) 0.1021(10) Uani 1 1 d . U . . .
C44 C 0.4452(4) 0.7569(3) 0.0304(3) 0.1008(13) Uani 1 1 d . U . . .
C45 C 0.3304(3) 0.4508(3) 0.0149(3) 0.0978(12) Uani 1 1 d . U . . .
C46 C 0.3613(4) 0.6386(3) -0.0141(3) 0.0987(11) Uani 1 1 d . U . . .
C47 C 0.2632(4) 0.2687(3) 0.0542(3) 0.1084(12) Uani 1 1 d . U . . .
H47 H 0.293544 0.235884 0.056791 0.130 Uiso 1 1 calc R U . . .
C48 C 0.6390(4) 0.7137(4) 0.4512(3) 0.1256(15) Uani 1 1 d . U . . .
C49 C 0.7364(4) 1.2513(4) 0.3629(3) 0.133(2) Uani 1 1 d . U . . .
H49 H 0.780859 1.259945 0.400734 0.160 Uiso 1 1 calc R U . . .
C50 C 0.0897(4) 0.3637(3) 0.2668(3) 0.1139(16) Uani 1 1 d . U . . .
H50 H 0.055984 0.359448 0.288488 0.137 Uiso 1 1 calc R U . . .
C51 C 0.5096(4) 0.7875(3) 0.0204(3) 0.1065(15) Uani 1 1 d . U . . .
H51 H 0.511437 0.774121 -0.019544 0.128 Uiso 1 1 calc R U . . .
C52 C 0.5912(3) 1.0561(3) 0.5409(2) 0.1129(13) Uani 1 1 d . U . . .
H52 H 0.579496 1.036103 0.568456 0.136 Uiso 1 1 calc R U . . .
C53 C 0.0703(4) 0.1697(3) 0.1196(3) 0.1140(13) Uani 1 1 d . U . . .
H53 H 0.023886 0.172903 0.128149 0.137 Uiso 1 1 calc R U . . .
C54 C 0.5046(4) 0.8249(3) 0.1367(3) 0.1034(15) Uani 1 1 d . U . . .
H54 H 0.502022 0.838647 0.176358 0.124 Uiso 1 1 calc R U . . .
C55 C 0.7647(3) 1.0972(4) 0.3843(3) 0.1116(12) Uani 1 1 d . U . . .
N20 N 0.3337(3) 0.7308(3) 0.2525(3) 0.1180(14) Uani 1 1 d . U . . .
C56 C 0.8081(4) 1.1514(4) 0.4450(3) 0.1254(15) Uani 1 1 d . U . . .
C57 C 0.7553(3) 1.0058(4) 0.3008(3) 0.1123(14) Uani 1 1 d . U . . .
H57 H 0.780021 0.977777 0.279254 0.135 Uiso 1 1 calc R U . . .
C58 C 0.1701(4) 0.3984(3) 0.2987(3) 0.1117(16) Uani 1 1 d . U . . .
H58 H 0.191847 0.417950 0.342636 0.134 Uiso 1 1 calc R U . . .
C59 C 0.6131(4) 0.7501(4) 0.4105(3) 0.1244(14) Uani 1 1 d . U . . .
H59 H 0.601625 0.730124 0.367626 0.149 Uiso 1 1 calc R U . . .
C60 C 0.5677(3) 0.8553(3) 0.1282(3) 0.0977(13) Uani 1 1 d . U . . .
C61 C -0.0217(3) 0.2994(3) 0.1670(3) 0.1084(13) Uani 1 1 d . U . . .
C62 C 0.4435(4) 0.7739(3) 0.0880(3) 0.1029(15) Uani 1 1 d . U . . .
H62 H 0.401597 0.751653 0.095268 0.123 Uiso 1 1 calc R U . . .
C63 C 0.6201(4) 0.8465(3) 0.4942(3) 0.1141(12) Uani 1 1 d . U . . .
C64 C 0.5546(4) 0.5576(4) 0.4422(3) 0.135(2) Uani 1 1 d . U . . .
H64 H 0.595945 0.561893 0.480596 0.162 Uiso 1 1 calc R U . . .
C65 C -0.0113(4) 0.1756(3) -0.0371(3) 0.1154(17) Uani 1 1 d . U . . .
H65 H 0.019062 0.150683 -0.014877 0.138 Uiso 1 1 calc R U . . .
C66 C 0.2870(4) 0.3195(3) 0.0363(3) 0.1038(12) Uani 1 1 d . U . . .
H66 H 0.332669 0.322085 0.026260 0.125 Uiso 1 1 calc R U . . .
F2 F 0.4685(4) 0.9576(3) 0.3460(3) 0.212(2) Uani 1 1 d D U . . .
C67 C -0.1011(4) 0.1808(3) -0.1326(3) 0.1116(16) Uani 1 1 d . U . . .
H67 H -0.133164 0.160339 -0.175551 0.134 Uiso 1 1 calc R U . . .
C68 C 0.5695(4) 0.5925(4) 0.4061(3) 0.1174(16) Uani 1 1 d . U . . .
C69 C 0.6158(4) 1.2936(4) 0.4567(3) 0.1197(13) Uani 1 1 d . U . . .
H69 H 0.632782 1.306175 0.427503 0.144 Uiso 1 1 calc R U . . .
C70 C -0.1097(4) 0.2321(4) 0.0671(3) 0.1361(19) Uani 1 1 d . U . . .
H70 H -0.122035 0.209535 0.024483 0.163 Uiso 1 1 calc R U . . .
C71 C 0.3432(3) 0.4689(3) 0.3538(2) 0.1030(15) Uani 1 1 d . U . . .
C72 C 0.5689(4) 0.8360(3) 0.0678(3) 0.1081(16) Uani 1 1 d . U . . .
H72 H 0.611498 0.857291 0.060642 0.130 Uiso 1 1 calc R U . . .
C73 C 0.7978(4) 1.0544(4) 0.3541(3) 0.1182(14) Uani 1 1 d . U . . .
H73 H 0.853814 1.059332 0.371760 0.142 Uiso 1 1 calc R U . . .
C74 C 0.4090(4) 0.5964(3) -0.0235(3) 0.1129(14) Uani 1 1 d . U . . .
H74 H 0.450072 0.608514 -0.036733 0.135 Uiso 1 1 calc R U . . .
C75 C -0.06134(17) 0.69117(18) 0.15439(17) 0.1115(15) Uani 1 1 d G U . . .
H75 H -0.110844 0.679982 0.119972 0.134 Uiso 1 1 calc R U . . .
C76 C -0.0396(2) 0.75094(16) 0.2023(2) 0.1186(16) Uani 1 1 d G U . . .
H76 H -0.074174 0.780589 0.200589 0.142 Uiso 1 1 calc R U . . .
C77 C 0.0329(2) 0.76731(14) 0.25264(17) 0.1038(12) Uani 1 1 d G U . . .
C78 C 0.08351(18) 0.72393(17) 0.25512(15) 0.1025(13) Uani 1 1 d G U . . .
H78 H 0.133009 0.735119 0.289538 0.123 Uiso 1 1 calc R U . . .
C79 C 0.06173(18) 0.66416(15) 0.20723(18) 0.0975(12) Uani 1 1 d G U . . .
H79 H 0.096340 0.634512 0.208921 0.117 Uiso 1 1 calc R U . . .
C80 C -0.0107(2) 0.64779(14) 0.15687(15) 0.0933(11) Uani 1 1 d G U . . .
C81 C 0.7939(4) 1.2356(4) 0.5216(3) 0.1356(18) Uani 1 1 d . U . . .
H81 H 0.761114 1.260220 0.536778 0.163 Uiso 1 1 calc R U . . .
C82 C 0.4837(4) 0.5175(4) 0.4252(3) 0.134(2) Uani 1 1 d . U . . .
H82 H 0.474734 0.494778 0.451881 0.161 Uiso 1 1 calc R U . . .
C83 C 0.3767(4) 0.7034(3) -0.0230(3) 0.1106(12) Uani 1 1 d D U . . .
H83 H 0.328460 0.720479 -0.022588 0.133 Uiso 0.511(6) 1 calc R U P A 1
H83A H 0.393453 0.694816 -0.058934 0.133 Uiso 0.489(6) 1 calc R U P A 2
C84 C 0.6347(3) 0.9093(3) 0.1774(3) 0.0997(13) Uani 1 1 d . U . . .
C85 C 0.3977(4) 0.5361(3) -0.0138(3) 0.1112(14) Uani 1 1 d . U . . .
H85 H 0.432536 0.508133 -0.020036 0.133 Uiso 1 1 calc R U . . .
C86 C 0.0577(4) 0.8317(3) 0.3058(3) 0.1081(11) Uani 1 1 d . U . . .
H86A H 0.090601 0.822551 0.343987 0.130 Uiso 0.534(8) 1 calc R U P B 2
H86 H 0.007000 0.847042 0.299080 0.130 Uiso 0.466(8) 1 calc R U P B 1
C87 C -0.0599(4) 0.1457(3) -0.0998(3) 0.1211(19) Uani 1 1 d . U . . .
H87 H -0.063825 0.100218 -0.119563 0.145 Uiso 1 1 calc R U . . .
F3 F 0.4878(4) 0.9325(4) 0.2636(3) 0.246(3) Uani 1 1 d D U . . .
C88 C 0.5710(4) 1.2584(4) 0.5410(3) 0.1271(15) Uani 1 1 d . U . . .
H88 H 0.555289 1.245265 0.570470 0.153 Uiso 1 1 calc R U . . .
C89 C 0.3855(4) 0.6945(4) 0.2860(3) 0.142(2) Uani 1 1 d . U . . .
H89A H 0.374311 0.693403 0.322540 0.214 Uiso 1 1 calc R U . . .
H89B H 0.441349 0.716730 0.299357 0.214 Uiso 1 1 calc R U . . .
H89C H 0.375492 0.649009 0.258678 0.214 Uiso 1 1 calc R U . . .
O9 O 0.3722(5) 0.6957(4) -0.0830(3) 0.114(3) Uani 0.511(6) 1 d D U P A 1
H9A H 0.366580 0.731247 -0.090483 0.171 Uiso 0.511(6) 1 d R U P A 1
C90 C 0.6478(4) 0.6463(4) 0.4289(4) 0.1384(15) Uani 1 1 d D U . . .
H90A H 0.686589 0.638329 0.465605 0.166 Uiso 0.489(6) 1 calc R U P A 2
H90 H 0.663064 0.642893 0.392613 0.166 Uiso 0.511(6) 1 calc R U P A 1
O10 O -0.0050(4) 0.8527(4) 0.3164(4) 0.107(2) Uani 0.534(8) 1 d . U P B 2
H10A H -0.026608 0.871108 0.290425 0.160 Uiso 0.534(8) 1 calc R U P B 2
C91 C 0.6446(4) 0.8084(4) 0.5339(3) 0.1253(15) Uani 1 1 d . U . . .
H91 H 0.655218 0.827557 0.576661 0.150 Uiso 1 1 calc R U . . .
C92 C -0.0792(4) 0.2920(4) 0.1887(4) 0.138(2) Uani 1 1 d . U . . .
H92 H -0.068052 0.314000 0.231170 0.165 Uiso 1 1 calc R U . . .
C93 C 0.6112(4) 1.2254(3) 0.2537(3) 0.1233(19) Uani 1 1 d . U . . .
H93 H 0.567242 1.213433 0.214945 0.148 Uiso 1 1 calc R U . . .
C94 C 0.1073(5) 0.1180(3) 0.1288(3) 0.1313(17) Uani 1 1 d . U . . .
H94 H 0.085853 0.085867 0.142972 0.158 Uiso 1 1 calc R U . . .
C95 C 0.2901(4) 0.7605(4) 0.2805(3) 0.1176(16) Uani 1 1 d . U . . .
H95 H 0.256425 0.784805 0.259979 0.141 Uiso 1 1 calc R U . . .
C96 C 0.1742(5) 0.1140(3) 0.1174(3) 0.1357(18) Uani 1 1 d . U . . .
H96 H 0.199558 0.079059 0.124471 0.163 Uiso 1 1 calc R U . . .
C97 C 0.2055(5) 0.1580(3) 0.0965(3) 0.1243(15) Uani 1 1 d . U . . .
H97 H 0.251000 0.153416 0.086856 0.149 Uiso 1 1 calc R U . . .
C98 C 0.5691(5) 1.3199(4) 0.5365(3) 0.1364(16) Uani 1 1 d . U . . .
H98 H 0.552379 1.350019 0.563433 0.164 Uiso 1 1 calc R U . . .
F4 F 0.4841(4) 0.8569(3) 0.3106(5) 0.311(4) Uani 1 1 d D U . . .
C99 C 0.6811(5) 1.2675(4) 0.2642(4) 0.146(2) Uani 1 1 d . U . . .
H99 H 0.684780 1.288093 0.234726 0.176 Uiso 1 1 calc R U . . .
C100 C 0.5912(4) 1.3399(4) 0.4934(3) 0.1323(15) Uani 1 1 d . U . . .
H100 H 0.589448 1.382596 0.489413 0.159 Uiso 1 1 calc R U . . .
C101 C 0.6536(4) 0.7453(4) 0.5135(3) 0.1286(15) Uani 1 1 d . U . . .
H101 H 0.670367 0.722312 0.542458 0.154 Uiso 1 1 calc R U . . .
C102 C 0.8738(5) 1.2490(5) 0.5572(3) 0.157(2) Uani 1 1 d . U . . .
H102 H 0.896017 1.284919 0.595097 0.189 Uiso 1 1 calc R U . . .
C103 C -0.1549(4) 0.2526(5) 0.1499(4) 0.155(2) Uani 1 1 d . U . . .
H103 H -0.194903 0.245313 0.165427 0.186 Uiso 1 1 calc R U . . .
C104 C 0.3293(5) 0.7347(4) 0.1924(4) 0.143(2) Uani 1 1 d . U . . .
H10B H 0.381350 0.757552 0.196635 0.215 Uiso 1 1 calc R U . . .
H10C H 0.289332 0.759453 0.177479 0.215 Uiso 1 1 calc R U . . .
H10D H 0.314180 0.689871 0.162587 0.215 Uiso 1 1 calc R U . . .
C105 C 0.5742(5) 1.0295(4) 0.1024(5) 0.164(3) Uani 1 1 d . U . . .
H10E H 0.537004 1.015919 0.058882 0.246 Uiso 1 1 calc R U . . .
H10F H 0.544971 1.039430 0.129438 0.246 Uiso 1 1 calc R U . . .
H10G H 0.600293 0.993440 0.109677 0.246 Uiso 1 1 calc R U . . .
O11 O 0.3107(6) 0.7255(4) -0.0412(4) 0.126(3) Uani 0.489(6) 1 d D U P A 2
H11 H 0.270896 0.693383 -0.058058 0.189 Uiso 0.489(6) 1 calc DR U P A 2
C106 C 0.6173(4) 1.1340(4) 0.0911(4) 0.131(2) Uani 1 1 d . U . . .
H106 H 0.566855 1.125851 0.058376 0.157 Uiso 1 1 calc R U . . .
C107 C 0.8905(4) 1.1593(5) 0.4773(3) 0.149(2) Uani 1 1 d . U . . .
H107 H 0.922321 1.134073 0.461396 0.178 Uiso 1 1 calc R U . . .
C108 C 0.7458(5) 1.2786(4) 0.3191(3) 0.152(2) Uani 1 1 d . U . . .
H108 H 0.795959 1.304662 0.326749 0.182 Uiso 1 1 calc R U . . .
C109 C -0.1686(4) 0.2263(4) 0.0916(4) 0.150(2) Uani 1 1 d . U . . .
H109 H -0.220986 0.201844 0.064106 0.180 Uiso 1 1 calc R U . . .
C110 C 0.9220(5) 1.2117(5) 0.5393(4) 0.164(2) Uani 1 1 d . U . . .
H110 H 0.975980 1.219318 0.566498 0.197 Uiso 1 1 calc R U . . .
O12 O 0.6795(6) 0.6373(7) 0.3863(6) 0.166(4) Uani 0.489(6) 1 d D U P A 2
H12A H 0.711053 0.612148 0.392565 0.249 Uiso 0.489(6) 1 calc R U P A 2
O13 O 0.0769(7) 0.8261(6) 0.3595(5) 0.142(4) Uani 0.466(8) 1 d . U P B 1
H13 H 0.122820 0.849603 0.382520 0.213 Uiso 0.466(8) 1 calc R U P B 1
B1 B 0.4578(6) 0.9070(5) 0.2986(5) 0.167(2) Uani 1 1 d D U . . .
C111 C 0.7081(5) 1.1016(5) 0.1715(5) 0.186(4) Uani 1 1 d . U . . .
H11A H 0.746948 1.137918 0.172638 0.279 Uiso 1 1 calc R U . . .
H11B H 0.729817 1.061892 0.169351 0.279 Uiso 1 1 calc R U . . .
H11C H 0.696869 1.114502 0.209061 0.279 Uiso 1 1 calc R U . . .
O14 O 0.7111(6) 0.6327(6) 0.4753(6) 0.196(5) Uani 0.511(6) 1 d D U P A 1
H14A H 0.736009 0.610733 0.457200 0.293 Uiso 0.511(6) 1 d R U P A 1
F5 F 0.18587(19) 0.50683(16) 0.09699(15) 0.1108(9) Uani 1 1 d D U . . .
F6 F 0.2075(2) 0.6010(2) 0.17151(19) 0.1393(12) Uani 1 1 d D U . . .
F7 F 0.3111(2) 0.5625(2) 0.1559(2) 0.1702(15) Uani 1 1 d D U . . .
F8 F 0.2431(4) 0.5103(3) 0.1942(2) 0.1988(19) Uani 1 1 d D U . . .
B2 B 0.2354(4) 0.5452(3) 0.1554(3) 0.1052(11) Uani 1 1 d D U . . .
O15 O 0.0706(3) 0.5189(2) 0.2325(3) 0.1457(18) Uani 1 1 d . U . . .
N21 N 0.1531(5) 0.5613(4) 0.3357(3) 0.167(2) Uani 1 1 d . U . . .
C112 C 0.2240(6) 0.6013(6) 0.3334(6) 0.210(4) Uani 1 1 d . U . . .
H11D H 0.223854 0.585288 0.291574 0.315 Uiso 1 1 calc R U . . .
H11E H 0.272852 0.596590 0.363547 0.315 Uiso 1 1 calc R U . . .
H11F H 0.221511 0.648069 0.343422 0.315 Uiso 1 1 calc R U . . .
C113 C 0.0864(6) 0.5247(5) 0.2899(5) 0.183(3) Uani 1 1 d . U . . .
H113 H 0.047752 0.501482 0.299718 0.220 Uiso 1 1 calc R U . . .
C114 C 0.1760(8) 0.5642(6) 0.3992(5) 0.233(5) Uani 1 1 d . U . . .
H11G H 0.201459 0.527684 0.405716 0.349 Uiso 1 1 calc R U . . .
H11H H 0.128609 0.560417 0.409223 0.349 Uiso 1 1 calc R U . . .
H11I H 0.213461 0.606624 0.426231 0.349 Uiso 1 1 calc R U . . .
O16 O 0.7084(4) 0.9311(3) 0.4052(3) 0.1616(19) Uani 1 1 d . U . . .
N22 N 0.7518(6) 0.8650(5) 0.3403(4) 0.183(2) Uani 1 1 d . U . . .
C115 C 0.6946(8) 0.8899(6) 0.3545(5) 0.183(3) Uani 1 1 d . U . . .
H115 H 0.641384 0.875202 0.324413 0.220 Uiso 1 1 calc R U . . .
C116 C 0.8453(8) 0.8954(7) 0.3789(6) 0.234(5) Uani 1 1 d . U . . .
H11J H 0.853714 0.933276 0.415122 0.352 Uiso 1 1 calc R U . . .
H11K H 0.868822 0.910123 0.352441 0.352 Uiso 1 1 calc R U . . .
H11L H 0.870660 0.861443 0.392615 0.352 Uiso 1 1 calc R U . . .
C117 C 0.7306(8) 0.8147(6) 0.2802(5) 0.208(4) Uani 1 1 d . U . . .
H11M H 0.759520 0.779765 0.285704 0.312 Uiso 1 1 calc R U . . .
H11N H 0.744972 0.835148 0.252511 0.312 Uiso 1 1 calc R U . . .
H11O H 0.673181 0.795476 0.261957 0.312 Uiso 1 1 calc R U . . .
F9 F 0.3489(3) 1.0955(3) 0.0958(2) 0.1597(14) Uani 1 1 d D U . . .
F12 F 0.3554(3) 1.1576(3) 0.0322(2) 0.1662(15) Uani 1 1 d D U . . .
F10 F 0.4075(3) 1.0711(2) 0.0278(2) 0.1584(13) Uani 1 1 d D U . . .
F11 F 0.4641(3) 1.1617(3) 0.1105(2) 0.1921(18) Uani 1 1 d D U . . .
B14 B 0.3925(5) 1.1208(4) 0.0667(4) 0.1311(14) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
N1 Fe1 N5 96.00(17) . . ?
N2 Fe1 N1 95.18(16) . . ?
N2 Fe1 N5 95.47(17) . . ?
N2 Fe1 N11 81.60(19) . . ?
N7 Fe1 N1 88.01(18) . . ?
N7 Fe1 N2 175.76(17) . . ?
N7 Fe1 N5 81.39(19) . . ?
N7 Fe1 N11 95.4(2) . . ?
N7 Fe1 N13 93.7(2) . . ?
N11 Fe1 N1 174.7(2) . . ?
N11 Fe1 N5 88.54(17) . . ?
N13 Fe1 N1 81.75(17) . . ?
N13 Fe1 N2 89.51(19) . . ?
N13 Fe1 N5 174.7(2) . . ?
N13 Fe1 N11 93.96(18) . . ?
N4 Fe2 N9 95.33(17) . . ?
N4 Fe2 N10 82.1(2) . . ?
N4 Fe2 N14 94.9(2) . . ?
N4 Fe2 N16 176.4(2) . . ?
N4 Fe2 N18 89.12(19) . . ?
N9 Fe2 N10 90.3(2) . . ?
N9 Fe2 N14 93.56(19) . . ?
N10 Fe2 N14 175.3(2) . . ?
N16 Fe2 N9 81.37(18) . . ?
N16 Fe2 N10 96.5(2) . . ?
N16 Fe2 N14 86.8(2) . . ?
N16 Fe2 N18 94.3(2) . . ?
N18 Fe2 N9 173.7(2) . . ?
N18 Fe2 N10 94.7(2) . . ?
N18 Fe2 N14 81.6(2) . . ?
C10 N1 Fe1 127.6(3) . . ?
C10 N1 C11 117.8(4) . . ?
C11 N1 Fe1 114.6(3) . . ?
C1 N2 Fe1 128.6(4) . . ?
C1 N2 C35 116.3(5) . . ?
C35 N2 Fe1 115.1(3) . . ?
C5 N3 H3 115.6 . . ?
C18 N3 H3 115.6 . . ?
C18 N3 C5 128.7(4) . . ?
C7 N4 Fe2 126.6(4) . . ?
C7 N4 C42 118.6(5) . . ?
C42 N4 Fe2 114.7(4) . . ?
C2 N5 Fe1 125.7(4) . . ?
C41 N5 Fe1 115.0(3) . . ?
C41 N5 C2 119.2(4) . . ?
C16 N6 H6 116.5 . . ?
C71 N6 H6 116.5 . . ?
C71 N6 C16 127.0(5) . . ?
C61 N7 Fe1 116.3(3) . . ?
C70 N7 Fe1 127.8(5) . . ?
C70 N7 C61 115.9(6) . . ?
C12 N8 H8 116.9 . . ?
C24 N8 H8 116.9 . . ?
C24 N8 C12 126.1(4) . . ?
C4 N9 Fe2 127.0(3) . . ?
C4 N9 C28 118.3(4) . . ?
C28 N9 Fe2 114.5(3) . . ?
C36 N10 Fe2 114.5(5) . . ?
C69 N10 Fe2 127.5(4) . . ?
C69 N10 C36 118.0(6) . . ?
C43 N11 Fe1 114.7(3) . . ?
C53 N11 Fe1 126.3(5) . . ?
C53 N11 C43 119.0(5) . . ?
C22 N12 H12 115.2 . . ?
C45 N12 H12 115.2 . . ?
C45 N12 C22 129.6(5) . . ?
C6 N13 Fe1 115.4(4) . . ?
C6 N13 C65 117.8(5) . . ?
C65 N13 Fe1 126.8(4) . . ?
C25 N14 Fe2 126.4(4) . . ?
C25 N14 C55 118.1(6) . . ?
C55 N14 Fe2 115.4(4) . . ?
C27 N15 H15 116.5 . . ?
C84 N15 H15 116.5 . . ?
C84 N15 C27 126.9(5) . . ?
N2 C1 H1 117.3 . . ?
N2 C1 C22 125.4(5) . . ?
C22 C1 H1 117.3 . . ?
C26 N16 Fe2 116.1(3) . . ?
C26 N16 C49 116.2(5) . . ?
C49 N16 Fe2 127.2(4) . . ?
N5 C2 H2 119.7 . . ?
N5 C2 C16 120.6(5) . . ?
C16 C2 H2 119.7 . . ?
C33 N17 H17 116.3 . . ?
C33 N17 C39 127.4(6) . . ?
C39 N17 H17 116.3 . . ?
C14 C3 C86 118.3(5) . . ?
C15 C3 C14 118.6(5) . . ?
C15 C3 C86 122.8(5) . . ?
N9 C4 H4 118.1 . . ?
N9 C4 C5 123.9(4) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 N3 117.6(4) . . ?
C4 C5 C38 118.3(4) . . ?
C38 C5 N3 123.8(4) . . ?
N13 C6 C11 114.4(4) . . ?
N13 C6 C17 121.6(5) . . ?
C17 C6 C11 124.0(5) . . ?
N4 C7 H7 118.5 . . ?
N4 C7 C33 123.1(6) . . ?
C33 C7 H7 118.5 . . ?
C11 C8 H8A 119.8 . . ?
C20 C8 H8A 119.8 . . ?
C20 C8 C11 120.3(5) . . ?
C13 C9 H9 119.7 . . ?
C14 C9 H9 119.7 . . ?
C14 C9 C13 120.6(5) . . ?
N1 C10 H10 118.4 . . ?
N1 C10 C12 123.2(5) . . ?
C12 C10 H10 118.4 . . ?
N1 C11 C6 113.8(4) . . ?
N1 C11 C8 120.7(5) . . ?
C8 C11 C6 125.4(5) . . ?
C10 C12 N8 116.9(4) . . ?
C10 C12 C20 117.9(5) . . ?
C20 C12 N8 125.0(5) . . ?
C9 C13 C18 121.5(4) . . ?
C32 C13 C9 118.3(4) . . ?
C32 C13 C18 120.1(5) . . ?
C3 C14 C9 120.2(5) . . ?
C3 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C3 C15 H15A 119.5 . . ?
C32 C15 C3 120.9(5) . . ?
C32 C15 H15A 119.5 . . ?
C2 C16 N6 115.3(5) . . ?
C58 C16 N6 124.7(5) . . ?
C58 C16 C2 120.0(5) . . ?
C6 C17 H17A 120.4 . . ?
C67 C17 C6 119.1(5) . . ?
C67 C17 H17A 120.4 . . ?
N3 C18 C13 117.2(4) . . ?
O2 C18 N3 122.6(4) . . ?
O2 C18 C13 120.2(4) . . ?
C21 C19 H19 119.4 . . ?
C21 C19 C29 121.2(5) . . ?
C29 C19 H19 119.4 . . ?
C8 C20 C12 119.8(5) . . ?
C8 C20 H20 120.1 . . ?
C12 C20 H20 120.1 . . ?
C56 N18 Fe2 115.4(4) . . ?
C56 N18 C81 118.2(6) . . ?
C81 N18 Fe2 126.4(6) . . ?
C19 C21 C71 124.5(5) . . ?
C19 C21 C82 118.0(5) . . ?
C82 C21 C71 117.3(5) . . ?
N12 C22 C1 118.7(5) . . ?
N12 C22 C66 124.5(5) . . ?
C1 C22 C66 116.8(5) . . ?
C34 C23 H23 118.5 . . ?
C46 C23 H23 118.5 . . ?
C46 C23 C34 122.9(6) . . ?
O1 C24 N8 121.5(5) . . ?
O1 C24 C80 121.3(5) . . ?
N8 C24 C80 117.1(4) . . ?
N14 C25 H25 118.7 . . ?
N14 C25 C27 122.6(5) . . ?
C27 C25 H25 118.7 . . ?
N16 C26 C28 112.4(4) . . ?
N16 C26 C93 123.5(5) . . ?
C93 C26 C28 124.1(5) . . ?
C25 C27 N15 118.2(5) . . ?
C25 C27 C57 118.7(6) . . ?
C57 C27 N15 123.1(6) . . ?
N9 C28 C26 115.0(5) . . ?
N9 C28 C40 121.2(4) . . ?
C40 C28 C26 123.8(5) . . ?
C19 C29 H29 120.2 . . ?
C68 C29 C19 119.5(6) . . ?
C68 C29 H29 120.2 . . ?
C42 C30 H30 120.2 . . ?
C52 C30 H30 120.2 . . ?
C52 C30 C42 119.6(6) . . ?
C59 C31 H31 119.1 . . ?
C59 C31 C63 121.8(7) . . ?
C63 C31 H31 119.1 . . ?
C13 C32 C15 121.4(5) . . ?
C13 C32 H32 119.3 . . ?
C15 C32 H32 119.3 . . ?
N17 C33 C7 114.5(6) . . ?
C52 C33 N17 127.7(5) . . ?
C52 C33 C7 117.8(7) . . ?
C23 C34 H34 120.0 . . ?
C23 C34 C37 120.0(5) . . ?
C37 C34 H34 120.0 . . ?
N2 C35 C43 112.3(6) . . ?
C47 C35 N2 119.9(5) . . ?
C47 C35 C43 127.8(6) . . ?
N10 C36 C42 114.5(6) . . ?
C88 C36 N10 121.3(7) . . ?
C88 C36 C42 124.2(6) . . ?
C45 C37 C34 124.9(5) . . ?
C85 C37 C34 114.1(5) . . ?
C85 C37 C45 121.0(6) . . ?
C5 C38 H38 120.7 . . ?
C5 C38 C40 118.5(5) . . ?
C40 C38 H38 120.7 . . ?
O3 C39 N17 120.4(7) . . ?
O3 C39 C63 123.4(5) . . ?
N17 C39 C63 116.2(5) . . ?
C28 C40 C38 119.5(5) . . ?
C28 C40 H40 120.2 . . ?
C38 C40 H40 120.2 . . ?
C105 N19 C111 116.4(6) . . ?
C106 N19 C105 123.0(6) . . ?
C106 N19 C111 118.7(7) . . ?
N5 C41 C50 123.2(5) . . ?
N5 C41 C61 116.4(5) . . ?
C50 C41 C61 120.4(6) . . ?
N4 C42 C30 120.1(6) . . ?
N4 C42 C36 114.2(5) . . ?
C36 C42 C30 125.7(6) . . ?
N11 C43 C35 116.3(5) . . ?
N11 C43 C97 120.7(6) . . ?
C35 C43 C97 122.9(7) . . ?
C51 C44 C83 120.6(5) . . ?
C62 C44 C51 120.4(6) . . ?
C62 C44 C83 119.0(5) . . ?
N12 C45 C37 118.2(5) . . ?
O7 C45 N12 120.7(5) . . ?
O7 C45 C37 121.1(5) . . ?
C23 C46 C74 118.9(6) . . ?
C23 C46 C83 122.6(6) . . ?
C74 C46 C83 118.5(6) . . ?
C35 C47 H47 118.3 . . ?
C66 C47 C35 123.4(6) . . ?
C66 C47 H47 118.3 . . ?
C59 C48 C90 121.4(7) . . ?
C101 C48 C59 116.2(8) . . ?
C101 C48 C90 122.4(8) . . ?
N16 C49 H49 118.4 . . ?
N16 C49 C108 123.2(6) . . ?
C108 C49 H49 118.4 . . ?
C41 C50 H50 121.1 . . ?
C41 C50 C58 117.8(6) . . ?
C58 C50 H50 121.1 . . ?
C44 C51 H51 120.0 . . ?
C72 C51 C44 120.0(5) . . ?
C72 C51 H51 120.0 . . ?
C30 C52 C33 120.8(6) . . ?
C30 C52 H52 119.6 . . ?
C33 C52 H52 119.6 . . ?
N11 C53 H53 119.6 . . ?
N11 C53 C94 120.8(7) . . ?
C94 C53 H53 119.6 . . ?
C60 C54 H54 119.2 . . ?
C60 C54 C62 121.6(5) . . ?
C62 C54 H54 119.2 . . ?
N14 C55 C56 113.2(6) . . ?
N14 C55 C73 120.8(6) . . ?
C73 C55 C56 126.0(6) . . ?
C95 N20 C89 115.7(6) . . ?
C95 N20 C104 121.4(6) . . ?
C104 N20 C89 122.9(7) . . ?
N18 C56 C55 113.8(6) . . ?
N18 C56 C107 126.4(7) . . ?
C107 C56 C55 119.8(8) . . ?
C27 C57 H57 121.7 . . ?
C73 C57 C27 116.7(7) . . ?
C73 C57 H57 121.7 . . ?
C16 C58 C50 119.2(6) . . ?
C16 C58 H58 120.4 . . ?
C50 C58 H58 120.4 . . ?
C31 C59 C48 122.1(7) . . ?
C31 C59 H59 119.0 . . ?
C48 C59 H59 119.0 . . ?
C54 C60 C72 118.4(5) . . ?
C54 C60 C84 124.7(5) . . ?
C72 C60 C84 116.9(5) . . ?
N7 C61 C41 110.6(5) . . ?
C92 C61 N7 122.3(6) . . ?
C92 C61 C41 127.1(7) . . ?
C44 C62 C54 119.1(5) . . ?
C44 C62 H62 120.5 . . ?
C54 C62 H62 120.5 . . ?
C31 C63 C39 124.9(6) . . ?
C91 C63 C31 114.9(7) . . ?
C91 C63 C39 120.2(6) . . ?
C68 C64 H64 119.0 . . ?
C82 C64 H64 119.0 . . ?
C82 C64 C68 122.0(6) . . ?
N13 C65 H65 119.6 . . ?
N13 C65 C87 120.9(6) . . ?
C87 C65 H65 119.6 . . ?
C22 C66 H66 121.0 . . ?
C47 C66 C22 118.1(6) . . ?
C47 C66 H66 121.0 . . ?
C17 C67 H67 120.0 . . ?
C87 C67 C17 120.0(6) . . ?
C87 C67 H67 120.0 . . ?
C29 C68 C90 117.9(6) . . ?
C64 C68 C29 119.3(6) . . ?
C64 C68 C90 122.6(6) . . ?
N10 C69 H69 117.7 . . ?
N10 C69 C100 124.6(7) . . ?
C100 C69 H69 117.7 . . ?
N7 C70 H70 120.0 . . ?
N7 C70 C109 119.9(7) . . ?
C109 C70 H70 120.0 . . ?
N6 C71 C21 115.3(5) . . ?
O6 C71 N6 122.3(5) . . ?
O6 C71 C21 122.4(5) . . ?
C51 C72 C60 120.4(5) . . ?
C51 C72 H72 119.8 . . ?
C60 C72 H72 119.8 . . ?
C55 C73 H73 118.5 . . ?
C57 C73 C55 123.1(6) . . ?
C57 C73 H73 118.5 . . ?
C46 C74 H74 120.0 . . ?
C46 C74 C85 119.9(6) . . ?
C85 C74 H74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C76 C75 C80 120.0 . . ?
C80 C75 H75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 C86 121.1(4) . . ?
C78 C77 C76 120.0 . . ?
C78 C77 C86 118.8(4) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C75 C80 C24 117.0(3) . . ?
C79 C80 C24 123.0(3) . . ?
C79 C80 C75 120.0 . . ?
N18 C81 H81 119.4 . . ?
N18 C81 C102 121.1(8) . . ?
C102 C81 H81 119.4 . . ?
C21 C82 H82 120.0 . . ?
C64 C82 C21 119.9(6) . . ?
C64 C82 H82 120.0 . . ?
C44 C83 H83 103.3 . . ?
C44 C83 H83A 105.3 . . ?
C46 C83 C44 115.9(5) . . ?
C46 C83 H83 103.3 . . ?
C46 C83 H83A 105.3 . . ?
O9 C83 C44 117.6(6) . . ?
O9 C83 C46 111.0(6) . . ?
O9 C83 H83 103.3 . . ?
O11 C83 C44 111.9(7) . . ?
O11 C83 C46 112.1(6) . . ?
O11 C83 H83A 105.3 . . ?
N15 C84 C60 115.4(5) . . ?
O4 C84 N15 121.7(6) . . ?
O4 C84 C60 122.7(6) . . ?
C37 C85 H85 117.9 . . ?
C74 C85 C37 124.1(6) . . ?
C74 C85 H85 117.9 . . ?
C3 C86 C77 112.2(5) . . ?
C3 C86 H86A 106.5 . . ?
C3 C86 H86 103.1 . . ?
C77 C86 H86A 106.5 . . ?
C77 C86 H86 103.1 . . ?
O10 C86 C3 111.3(6) . . ?
O10 C86 C77 113.4(6) . . ?
O10 C86 H86A 106.5 . . ?
O13 C86 C3 117.2(7) . . ?
O13 C86 C77 115.7(7) . . ?
O13 C86 H86 103.1 . . ?
C65 C87 H87 119.8 . . ?
C67 C87 C65 120.5(6) . . ?
C67 C87 H87 119.8 . . ?
C36 C88 H88 120.5 . . ?
C98 C88 C36 119.0(7) . . ?
C98 C88 H88 120.5 . . ?
N20 C89 H89A 109.5 . . ?
N20 C89 H89B 109.5 . . ?
N20 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C83 O9 H9A 108.8 . . ?
C48 C90 C68 113.4(6) . . ?
C48 C90 H90A 106.1 . . ?
C48 C90 H90 107.3 . . ?
C68 C90 H90A 106.1 . . ?
C68 C90 H90 107.3 . . ?
O12 C90 C48 113.8(9) . . ?
O12 C90 C68 110.8(8) . . ?
O12 C90 H90A 106.1 . . ?
O14 C90 C48 111.0(8) . . ?
O14 C90 C68 110.2(8) . . ?
O14 C90 H90 107.3 . . ?
C86 O10 H10A 109.5 . . ?
C63 C91 H91 118.5 . . ?
C101 C91 C63 123.0(7) . . ?
C101 C91 H91 118.5 . . ?
C61 C92 H92 119.5 . . ?
C61 C92 C103 121.0(8) . . ?
C103 C92 H92 119.5 . . ?
C26 C93 H93 120.1 . . ?
C26 C93 C99 119.8(6) . . ?
C99 C93 H93 120.1 . . ?
C53 C94 H94 120.2 . . ?
C96 C94 C53 119.6(7) . . ?
C96 C94 H94 120.2 . . ?
O5 C95 N20 125.3(7) . . ?
O5 C95 H95 117.4 . . ?
N20 C95 H95 117.4 . . ?
C94 C96 H96 119.1 . . ?
C97 C96 C94 121.8(7) . . ?
C97 C96 H96 119.1 . . ?
C43 C97 H97 121.0 . . ?
C96 C97 C43 118.0(8) . . ?
C96 C97 H97 121.0 . . ?
C88 C98 H98 119.3 . . ?
C88 C98 C100 121.4(8) . . ?
C100 C98 H98 119.3 . . ?
C93 C99 H99 121.1 . . ?
C93 C99 C108 117.9(6) . . ?
C108 C99 H99 121.1 . . ?
C69 C100 C98 115.6(8) . . ?
C69 C100 H100 122.2 . . ?
C98 C100 H100 122.2 . . ?
C48 C101 H101 119.0 . . ?
C91 C101 C48 121.9(7) . . ?
C91 C101 H101 119.0 . . ?
C81 C102 H102 119.3 . . ?
C110 C102 C81 121.4(8) . . ?
C110 C102 H102 119.3 . . ?
C92 C103 H103 121.3 . . ?
C109 C103 C92 117.4(8) . . ?
C109 C103 H103 121.3 . . ?
N20 C104 H10B 109.5 . . ?
N20 C104 H10C 109.5 . . ?
N20 C104 H10D 109.5 . . ?
H10B C104 H10C 109.5 . . ?
H10B C104 H10D 109.5 . . ?
H10C C104 H10D 109.5 . . ?
N19 C105 H10E 109.5 . . ?
N19 C105 H10F 109.5 . . ?
N19 C105 H10G 109.5 . . ?
H10E C105 H10F 109.5 . . ?
H10E C105 H10G 109.5 . . ?
H10F C105 H10G 109.5 . . ?
C83 O11 H11 109.5 . . ?
O8 C106 N19 124.1(7) . . ?
O8 C106 H106 118.0 . . ?
N19 C106 H106 118.0 . . ?
C56 C107 H107 123.9 . . ?
C56 C107 C110 112.1(8) . . ?
C110 C107 H107 123.9 . . ?
C49 C108 H108 120.4 . . ?
C99 C108 C49 119.2(6) . . ?
C99 C108 H108 120.4 . . ?
C70 C109 H109 118.3 . . ?
C103 C109 C70 123.4(7) . . ?
C103 C109 H109 118.3 . . ?
C102 C110 C107 120.5(7) . . ?
C102 C110 H110 119.7 . . ?
C107 C110 H110 119.7 . . ?
C90 O12 H12A 109.5 . . ?
C86 O13 H13 109.5 . . ?
F1 B1 F2 105.1(9) . . ?
F1 B1 F3 106.9(8) . . ?
F2 B1 F3 104.7(8) . . ?
F4 B1 F1 108.3(8) . . ?
F4 B1 F2 116.5(10) . . ?
F4 B1 F3 114.7(11) . . ?
N19 C111 H11A 109.5 . . ?
N19 C111 H11B 109.5 . . ?
N19 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C90 O14 H14A 107.3 . . ?
F5 B2 F6 108.5(5) . . ?
F5 B2 F7 108.3(5) . . ?
F6 B2 F7 110.3(5) . . ?
F8 B2 F5 110.3(5) . . ?
F8 B2 F6 113.8(6) . . ?
F8 B2 F7 105.5(6) . . ?
C113 N21 C112 129.4(9) . . ?
C113 N21 C114 125.0(10) . . ?
C114 N21 C112 105.3(9) . . ?
N21 C112 H11D 109.5 . . ?
N21 C112 H11E 109.5 . . ?
N21 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O15 C113 N21 123.4(10) . . ?
O15 C113 H113 118.3 . . ?
N21 C113 H113 118.3 . . ?
N21 C114 H11G 109.5 . . ?
N21 C114 H11H 109.5 . . ?
N21 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C115 N22 C116 124.6(10) . . ?
C115 N22 C117 119.4(11) . . ?
C117 N22 C116 115.0(10) . . ?
O16 C115 N22 122.4(13) . . ?
O16 C115 H115 118.8 . . ?
N22 C115 H115 118.8 . . ?
N22 C116 H11J 109.5 . . ?
N22 C116 H11K 109.5 . . ?
N22 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
N22 C117 H11M 109.5 . . ?
N22 C117 H11N 109.5 . . ?
N22 C117 H11O 109.5 . . ?
H11M C117 H11N 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
F12 B14 F9 114.2(7) . . ?
F12 B14 F11 106.8(7) . . ?
F10 B14 F9 110.4(7) . . ?
F10 B14 F12 106.8(6) . . ?
F10 B14 F11 108.7(7) . . ?
F11 B14 F9 109.8(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.965(4) . ?
Fe1 N2 1.954(4) . ?
Fe1 N5 1.970(4) . ?
Fe1 N7 1.948(5) . ?
Fe1 N11 1.964(4) . ?
Fe1 N13 1.954(4) . ?
Fe2 N4 1.950(4) . ?
Fe2 N9 1.970(4) . ?
Fe2 N10 1.970(6) . ?
Fe2 N14 1.975(5) . ?
Fe2 N16 1.954(4) . ?
Fe2 N18 1.958(5) . ?
N1 C10 1.343(6) . ?
N1 C11 1.371(6) . ?
N2 C1 1.327(6) . ?
N2 C35 1.415(7) . ?
N3 H3 0.8800 . ?
N3 C5 1.407(6) . ?
N3 C18 1.327(6) . ?
N4 C7 1.335(7) . ?
N4 C42 1.378(7) . ?
N5 C2 1.363(6) . ?
N5 C41 1.332(7) . ?
N6 H6 0.8800 . ?
N6 C16 1.402(6) . ?
N6 C71 1.376(6) . ?
O1 C24 1.246(6) . ?
O2 C18 1.230(5) . ?
O3 C39 1.236(7) . ?
N7 C61 1.399(8) . ?
N7 C70 1.366(7) . ?
N8 H8 0.8800 . ?
N8 C12 1.409(7) . ?
N8 C24 1.380(6) . ?
N9 C4 1.339(6) . ?
N9 C28 1.344(6) . ?
N10 C36 1.364(7) . ?
N10 C69 1.316(8) . ?
N11 C43 1.362(8) . ?
N11 C53 1.360(7) . ?
N12 H12 0.8800 . ?
N12 C22 1.377(6) . ?
N12 C45 1.369(7) . ?
N13 C6 1.354(6) . ?
N13 C65 1.375(7) . ?
N14 C25 1.342(7) . ?
N14 C55 1.346(7) . ?
N15 H15 0.8800 . ?
N15 C27 1.422(7) . ?
N15 C84 1.347(7) . ?
C1 H1 0.9500 . ?
C1 C22 1.415(7) . ?
N16 C26 1.349(7) . ?
N16 C49 1.359(7) . ?
C2 H2 0.9500 . ?
C2 C16 1.401(7) . ?
N17 H17 0.8800 . ?
N17 C33 1.386(8) . ?
N17 C39 1.398(7) . ?
C3 C14 1.388(7) . ?
C3 C15 1.380(8) . ?
C3 C86 1.508(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(6) . ?
O4 C84 1.222(6) . ?
O5 C95 1.240(8) . ?
C5 C38 1.381(6) . ?
C6 C11 1.452(7) . ?
C6 C17 1.407(7) . ?
C7 H7 0.9500 . ?
C7 C33 1.432(7) . ?
C8 H8A 0.9500 . ?
C8 C11 1.404(7) . ?
C8 C20 1.335(7) . ?
C9 H9 0.9500 . ?
C9 C13 1.397(6) . ?
C9 C14 1.386(6) . ?
C10 H10 0.9500 . ?
C10 C12 1.385(7) . ?
C12 C20 1.399(7) . ?
C13 C18 1.500(6) . ?
C13 C32 1.369(7) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C32 1.372(7) . ?
O6 C71 1.208(6) . ?
C16 C58 1.367(8) . ?
C17 H17A 0.9500 . ?
C17 C67 1.363(8) . ?
O7 C45 1.226(6) . ?
C19 H19 0.9500 . ?
C19 C21 1.360(7) . ?
C19 C29 1.385(7) . ?
C20 H20 0.9500 . ?
F1 B1 1.295(9) . ?
N18 C56 1.354(9) . ?
N18 C81 1.371(8) . ?
C21 C71 1.475(8) . ?
C21 C82 1.416(7) . ?
C22 C66 1.414(7) . ?
C23 H23 0.9500 . ?
C23 C34 1.396(7) . ?
C23 C46 1.355(7) . ?
C24 C80 1.493(6) . ?
C25 H25 0.9500 . ?
C25 C27 1.365(8) . ?
O8 C106 1.235(8) . ?
C26 C28 1.473(7) . ?
C26 C93 1.378(7) . ?
C27 C57 1.416(8) . ?
C28 C40 1.388(7) . ?
C29 H29 0.9500 . ?
C29 C68 1.371(8) . ?
C30 H30 0.9500 . ?
C30 C42 1.448(8) . ?
C30 C52 1.352(9) . ?
C31 H31 0.9500 . ?
C31 C59 1.378(10) . ?
C31 C63 1.419(8) . ?
C32 H32 0.9500 . ?
C33 C52 1.382(9) . ?
C34 H34 0.9500 . ?
C34 C37 1.432(8) . ?
C35 C43 1.419(8) . ?
C35 C47 1.374(8) . ?
C36 C42 1.444(9) . ?
C36 C88 1.365(9) . ?
C37 C45 1.427(8) . ?
C37 C85 1.408(8) . ?
C38 H38 0.9500 . ?
C38 C40 1.396(7) . ?
C39 C63 1.427(10) . ?
C40 H40 0.9500 . ?
N19 C105 1.428(8) . ?
N19 C106 1.307(8) . ?
N19 C111 1.493(10) . ?
C41 C50 1.388(8) . ?
C41 C61 1.464(7) . ?
C43 C97 1.433(8) . ?
C44 C51 1.410(8) . ?
C44 C62 1.360(7) . ?
C44 C83 1.529(8) . ?
C46 C74 1.363(8) . ?
C46 C83 1.474(8) . ?
C47 H47 0.9500 . ?
C47 C66 1.353(8) . ?
C48 C59 1.408(10) . ?
C48 C90 1.455(11) . ?
C48 C101 1.397(10) . ?
C49 H49 0.9500 . ?
C49 C108 1.391(9) . ?
C50 H50 0.9500 . ?
C50 C58 1.410(8) . ?
C51 H51 0.9500 . ?
C51 C72 1.354(8) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C94 1.395(9) . ?
C54 H54 0.9500 . ?
C54 C60 1.364(7) . ?
C54 C62 1.404(8) . ?
C55 C56 1.493(9) . ?
C55 C73 1.353(9) . ?
N20 C89 1.467(8) . ?
N20 C95 1.334(9) . ?
N20 C104 1.457(8) . ?
C56 C107 1.411(9) . ?
C57 H57 0.9500 . ?
C57 C73 1.333(9) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C72 1.423(7) . ?
C60 C84 1.487(8) . ?
C61 C92 1.343(9) . ?
C62 H62 0.9500 . ?
C63 C91 1.414(9) . ?
C64 H64 0.9500 . ?
C64 C68 1.365(9) . ?
C64 C82 1.336(9) . ?
C65 H65 0.9500 . ?
C65 C87 1.393(8) . ?
C66 H66 0.9500 . ?
F2 B1 1.296(10) . ?
C67 H67 0.9500 . ?
C67 C87 1.345(8) . ?
C68 C90 1.560(9) . ?
C69 H69 0.9500 . ?
C69 C100 1.379(10) . ?
C70 H70 0.9500 . ?
C70 C109 1.411(11) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C74 C85 1.380(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C75 C80 1.3900 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 C86 1.513(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C80 1.3900 . ?
C81 H81 0.9500 . ?
C81 C102 1.371(10) . ?
C82 H82 0.9500 . ?
C83 H83 1.0000 . ?
C83 H83A 1.0000 . ?
C83 O9 1.391(8) . ?
C83 O11 1.328(10) . ?
C85 H85 0.9500 . ?
C86 H86A 1.0000 . ?
C86 H86 1.0000 . ?
C86 O10 1.365(9) . ?
C86 O13 1.269(12) . ?
C87 H87 0.9500 . ?
F3 B1 1.347(10) . ?
C88 H88 0.9500 . ?
C88 C98 1.357(10) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
O9 H9A 0.8401 . ?
C90 H90A 1.0000 . ?
C90 H90 1.0000 . ?
C90 O12 1.334(11) . ?
C90 O14 1.434(11) . ?
O10 H10A 0.8400 . ?
C91 H91 0.9500 . ?
C91 C101 1.365(10) . ?
C92 H92 0.9500 . ?
C92 C103 1.393(9) . ?
C93 H93 0.9500 . ?
C93 C99 1.383(8) . ?
C94 H94 0.9500 . ?
C94 C96 1.355(11) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C96 C97 1.344(10) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C98 C100 1.387(9) . ?
F4 B1 1.290(10) . ?
C99 H99 0.9500 . ?
C99 C108 1.385(10) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C102 C110 1.364(12) . ?
C103 H103 0.9500 . ?
C103 C109 1.296(11) . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
O11 H11 0.8400 . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C107 C110 1.491(11) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
O12 H12A 0.8400 . ?
O13 H13 0.8400 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
O14 H14A 0.8400 . ?
F5 B2 1.355(7) . ?
F6 B2 1.374(7) . ?
F7 B2 1.390(7) . ?
F8 B2 1.331(7) . ?
O15 C113 1.290(10) . ?
N21 C112 1.499(12) . ?
N21 C113 1.315(11) . ?
N21 C114 1.433(11) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H113 0.9500 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
O16 C115 1.233(11) . ?
N22 C115 1.340(13) . ?
N22 C116 1.600(14) . ?
N22 C117 1.458(12) . ?
C115 H115 0.9500 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
F9 B14 1.387(8) . ?
F12 B14 1.365(8) . ?
F10 B14 1.351(8) . ?
F11 B14 1.381(8) . ?
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 N1 C10 C12 -175.3(4) . . . . ?
Fe1 N1 C11 C6 -2.0(5) . . . . ?
Fe1 N1 C11 C8 176.1(4) . . . . ?
Fe1 N2 C1 C22 -178.4(4) . . . . ?
Fe1 N2 C35 C43 -2.3(6) . . . . ?
Fe1 N2 C35 C47 176.7(4) . . . . ?
Fe1 N5 C2 C16 -174.7(3) . . . . ?
Fe1 N5 C41 C50 175.0(5) . . . . ?
Fe1 N5 C41 C61 -4.8(6) . . . . ?
Fe1 N7 C61 C41 -4.1(6) . . . . ?
Fe1 N7 C61 C92 177.2(6) . . . . ?
Fe1 N7 C70 C109 -176.4(5) . . . . ?
Fe1 N11 C43 C35 0.8(6) . . . . ?
Fe1 N11 C43 C97 -176.3(4) . . . . ?
Fe1 N11 C53 C94 178.4(4) . . . . ?
Fe1 N13 C6 C11 1.4(6) . . . . ?
Fe1 N13 C6 C17 -179.6(4) . . . . ?
Fe1 N13 C65 C87 177.5(5) . . . . ?
Fe2 N4 C7 C33 176.6(4) . . . . ?
Fe2 N4 C42 C30 -176.5(4) . . . . ?
Fe2 N4 C42 C36 3.5(6) . . . . ?
Fe2 N9 C4 C5 177.9(4) . . . . ?
Fe2 N9 C28 C26 -0.2(7) . . . . ?
Fe2 N9 C28 C40 179.3(5) . . . . ?
Fe2 N10 C36 C42 1.1(6) . . . . ?
Fe2 N10 C36 C88 -178.5(5) . . . . ?
Fe2 N10 C69 C100 178.2(5) . . . . ?
Fe2 N14 C25 C27 174.4(4) . . . . ?
Fe2 N14 C55 C56 7.8(7) . . . . ?
Fe2 N14 C55 C73 -174.6(5) . . . . ?
Fe2 N16 C26 C28 8.5(7) . . . . ?
Fe2 N16 C26 C93 -171.9(6) . . . . ?
Fe2 N16 C49 C108 172.4(7) . . . . ?
Fe2 N18 C56 C55 -2.8(8) . . . . ?
Fe2 N18 C56 C107 179.7(6) . . . . ?
Fe2 N18 C81 C102 -178.9(6) . . . . ?
N1 C10 C12 N8 -179.7(4) . . . . ?
N1 C10 C12 C20 -3.1(7) . . . . ?
N2 C1 C22 N12 -178.3(5) . . . . ?
N2 C1 C22 C66 0.9(8) . . . . ?
N2 C35 C43 N11 1.0(7) . . . . ?
N2 C35 C43 C97 178.0(5) . . . . ?
N2 C35 C47 C66 2.5(9) . . . . ?
N3 C5 C38 C40 -178.4(5) . . . . ?
N4 C7 C33 N17 179.1(5) . . . . ?
N4 C7 C33 C52 0.3(8) . . . . ?
N5 C2 C16 N6 -178.3(4) . . . . ?
N5 C2 C16 C58 0.0(8) . . . . ?
N5 C41 C50 C58 0.4(10) . . . . ?
N5 C41 C61 N7 5.8(7) . . . . ?
N5 C41 C61 C92 -175.6(7) . . . . ?
N6 C16 C58 C50 177.6(6) . . . . ?
O1 C24 C80 C75 16.3(6) . . . . ?
O1 C24 C80 C79 -164.7(4) . . . . ?
O3 C39 C63 C31 156.2(6) . . . . ?
O3 C39 C63 C91 -25.8(9) . . . . ?
N7 C61 C92 C103 2.2(12) . . . . ?
N7 C70 C109 C103 -3.9(13) . . . . ?
N8 C12 C20 C8 -179.3(5) . . . . ?
N8 C24 C80 C75 -161.7(4) . . . . ?
N8 C24 C80 C79 17.3(6) . . . . ?
N9 C4 C5 N3 177.0(5) . . . . ?
N9 C4 C5 C38 2.0(8) . . . . ?
N9 C28 C40 C38 2.5(10) . . . . ?
N10 C36 C42 N4 -3.0(7) . . . . ?
N10 C36 C42 C30 177.1(5) . . . . ?
N10 C36 C88 C98 -1.1(10) . . . . ?
N10 C69 C100 C98 1.8(10) . . . . ?
N11 C43 C97 C96 -4.8(9) . . . . ?
N11 C53 C94 C96 0.9(10) . . . . ?
N12 C22 C66 C47 177.0(5) . . . . ?
N13 C6 C11 N1 0.4(7) . . . . ?
N13 C6 C11 C8 -177.6(5) . . . . ?
N13 C6 C17 C67 1.5(9) . . . . ?
N13 C65 C87 C67 2.4(11) . . . . ?
N14 C25 C27 N15 176.7(4) . . . . ?
N14 C25 C27 C57 -1.2(8) . . . . ?
N14 C55 C56 N18 -3.3(8) . . . . ?
N14 C55 C56 C107 174.4(6) . . . . ?
N14 C55 C73 C57 0.8(10) . . . . ?
N15 C27 C57 C73 -174.4(5) . . . . ?
C1 N2 C35 C43 177.4(4) . . . . ?
C1 N2 C35 C47 -3.7(7) . . . . ?
C1 C22 C66 C47 -2.2(8) . . . . ?
N16 C26 C28 N9 -5.4(8) . . . . ?
N16 C26 C28 C40 175.1(6) . . . . ?
N16 C26 C93 C99 -4.0(12) . . . . ?
N16 C49 C108 C99 1.2(14) . . . . ?
C2 N5 C41 C50 -0.8(8) . . . . ?
C2 N5 C41 C61 179.4(5) . . . . ?
C2 C16 C58 C50 -0.4(9) . . . . ?
N17 C33 C52 C30 -179.7(5) . . . . ?
N17 C39 C63 C31 -22.6(8) . . . . ?
N17 C39 C63 C91 155.4(5) . . . . ?
C3 C15 C32 C13 1.9(9) . . . . ?
C4 N9 C28 C26 176.2(5) . . . . ?
C4 N9 C28 C40 -4.3(9) . . . . ?
C4 C5 C38 C40 -3.8(8) . . . . ?
C5 N3 C18 O2 -6.1(9) . . . . ?
C5 N3 C18 C13 174.6(5) . . . . ?
C5 C38 C40 C28 1.7(9) . . . . ?
C6 N13 C65 C87 -1.5(9) . . . . ?
C6 C17 C67 C87 -0.5(10) . . . . ?
C7 N4 C42 C30 0.5(7) . . . . ?
C7 N4 C42 C36 -179.5(5) . . . . ?
C7 C33 C52 C30 -1.2(8) . . . . ?
C9 C13 C18 N3 -32.6(7) . . . . ?
C9 C13 C18 O2 148.1(5) . . . . ?
C9 C13 C32 C15 -1.0(8) . . . . ?
C10 N1 C11 C6 -179.2(4) . . . . ?
C10 N1 C11 C8 -1.1(7) . . . . ?
C10 C12 C20 C8 4.4(7) . . . . ?
C11 N1 C10 C12 1.5(7) . . . . ?
C11 C6 C17 C67 -179.6(5) . . . . ?
C11 C8 C20 C12 -4.1(8) . . . . ?
C12 N8 C24 O1 1.8(8) . . . . ?
C12 N8 C24 C80 179.9(4) . . . . ?
C13 C9 C14 C3 1.1(8) . . . . ?
C14 C3 C15 C32 -1.3(9) . . . . ?
C14 C3 C86 C77 -87.6(7) . . . . ?
C14 C3 C86 O10 144.2(7) . . . . ?
C14 C3 C86 O13 49.9(10) . . . . ?
C14 C9 C13 C18 -176.1(5) . . . . ?
C14 C9 C13 C32 -0.5(7) . . . . ?
C15 C3 C14 C9 -0.2(8) . . . . ?
C15 C3 C86 C77 86.4(7) . . . . ?
C15 C3 C86 O10 -41.8(9) . . . . ?
C15 C3 C86 O13 -136.1(9) . . . . ?
C16 N6 C71 O6 6.9(10) . . . . ?
C16 N6 C71 C21 -173.0(5) . . . . ?
C17 C6 C11 N1 -178.6(5) . . . . ?
C17 C6 C11 C8 3.4(9) . . . . ?
C17 C67 C87 C65 -1.4(11) . . . . ?
C18 N3 C5 C4 -174.6(5) . . . . ?
C18 N3 C5 C38 0.1(9) . . . . ?
C18 C13 C32 C15 174.7(5) . . . . ?
C19 C21 C71 N6 31.6(10) . . . . ?
C19 C21 C71 O6 -148.3(7) . . . . ?
C19 C21 C82 C64 0.3(12) . . . . ?
C19 C29 C68 C64 0.6(11) . . . . ?
C19 C29 C68 C90 -173.6(6) . . . . ?
C20 C8 C11 N1 2.5(8) . . . . ?
C20 C8 C11 C6 -179.6(5) . . . . ?
N18 C56 C107 C110 2.5(11) . . . . ?
N18 C81 C102 C110 -4.8(13) . . . . ?
C21 C19 C29 C68 1.3(10) . . . . ?
C22 N12 C45 O7 7.6(10) . . . . ?
C22 N12 C45 C37 -173.6(5) . . . . ?
C23 C34 C37 C45 179.8(6) . . . . ?
C23 C34 C37 C85 2.4(8) . . . . ?
C23 C46 C74 C85 -1.4(9) . . . . ?
C23 C46 C83 C44 100.1(7) . . . . ?
C23 C46 C83 O9 -122.3(7) . . . . ?
C23 C46 C83 O11 -30.0(9) . . . . ?
C24 N8 C12 C10 -173.6(5) . . . . ?
C24 N8 C12 C20 10.0(8) . . . . ?
C25 N14 C55 C56 -175.9(5) . . . . ?
C25 N14 C55 C73 1.7(8) . . . . ?
C25 C27 C57 C73 3.5(8) . . . . ?
C26 N16 C49 C108 0.9(11) . . . . ?
C26 C28 C40 C38 -178.0(6) . . . . ?
C26 C93 C99 C108 5.8(13) . . . . ?
C27 N15 C84 O4 -6.4(9) . . . . ?
C27 N15 C84 C60 178.4(5) . . . . ?
C27 C57 C73 C55 -3.3(10) . . . . ?
C28 N9 C4 C5 2.1(8) . . . . ?
C28 C26 C93 C99 175.5(7) . . . . ?
C29 C19 C21 C71 172.9(6) . . . . ?
C29 C19 C21 C82 -1.8(10) . . . . ?
C29 C68 C90 C48 75.3(9) . . . . ?
C29 C68 C90 O12 -54.1(12) . . . . ?
C29 C68 C90 O14 -159.7(10) . . . . ?
C31 C63 C91 C101 1.1(9) . . . . ?
C32 C13 C18 N3 151.8(5) . . . . ?
C32 C13 C18 O2 -27.4(8) . . . . ?
C33 N17 C39 O3 -3.9(8) . . . . ?
C33 N17 C39 C63 174.9(5) . . . . ?
C34 C23 C46 C74 2.4(9) . . . . ?
C34 C23 C46 C83 -177.1(5) . . . . ?
C34 C37 C45 N12 18.0(9) . . . . ?
C34 C37 C45 O7 -163.2(6) . . . . ?
C34 C37 C85 C74 -1.6(9) . . . . ?
C35 N2 C1 C22 2.0(7) . . . . ?
C35 C43 C97 C96 178.4(6) . . . . ?
C35 C47 C66 C22 0.5(9) . . . . ?
C36 N10 C69 C100 -2.4(9) . . . . ?
C36 C88 C98 C100 0.6(11) . . . . ?
C39 N17 C33 C7 176.1(5) . . . . ?
C39 N17 C33 C52 -5.3(9) . . . . ?
C39 C63 C91 C101 -177.1(6) . . . . ?
C41 N5 C2 C16 0.6(7) . . . . ?
C41 C50 C58 C16 0.3(10) . . . . ?
C41 C61 C92 C103 -176.3(7) . . . . ?
C42 N4 C7 C33 0.0(7) . . . . ?
C42 C30 C52 C33 1.6(9) . . . . ?
C42 C36 C88 C98 179.3(6) . . . . ?
C43 N11 C53 C94 -2.7(8) . . . . ?
C43 C35 C47 C66 -178.7(6) . . . . ?
C44 C51 C72 C60 1.6(10) . . . . ?
C45 N12 C22 C1 166.4(5) . . . . ?
C45 N12 C22 C66 -12.7(9) . . . . ?
C45 C37 C85 C74 -179.0(6) . . . . ?
C46 C23 C34 C37 -3.0(9) . . . . ?
C46 C74 C85 C37 1.1(10) . . . . ?
C47 C35 C43 N11 -177.9(6) . . . . ?
C47 C35 C43 C97 -0.9(10) . . . . ?
C49 N16 C26 C28 -179.0(6) . . . . ?
C49 N16 C26 C93 0.6(10) . . . . ?
C50 C41 C61 N7 -174.0(6) . . . . ?
C50 C41 C61 C92 4.6(11) . . . . ?
C51 C44 C62 C54 3.3(10) . . . . ?
C51 C44 C83 C46 122.4(7) . . . . ?
C51 C44 C83 O9 -12.3(10) . . . . ?
C51 C44 C83 O11 -107.4(8) . . . . ?
C52 C30 C42 N4 -1.3(8) . . . . ?
C52 C30 C42 C36 178.6(5) . . . . ?
C53 N11 C43 C35 -178.3(5) . . . . ?
C53 N11 C43 C97 4.7(8) . . . . ?
C53 C94 C96 C97 -1.0(12) . . . . ?
C54 C60 C72 C51 -1.7(10) . . . . ?
C54 C60 C84 N15 -23.9(9) . . . . ?
C54 C60 C84 O4 160.9(7) . . . . ?
C55 N14 C25 C27 -1.4(8) . . . . ?
C55 C56 C107 C110 -174.9(7) . . . . ?
C56 N18 C81 C102 2.6(10) . . . . ?
C56 C55 C73 C57 178.0(6) . . . . ?
C56 C107 C110 C102 -4.5(13) . . . . ?
C59 C31 C63 C39 177.1(6) . . . . ?
C59 C31 C63 C91 -1.0(9) . . . . ?
C59 C48 C90 C68 -87.2(8) . . . . ?
C59 C48 C90 O12 40.6(10) . . . . ?
C59 C48 C90 O14 148.2(9) . . . . ?
C59 C48 C101 C91 -1.0(10) . . . . ?
C60 C54 C62 C44 -3.5(10) . . . . ?
C61 N7 C70 C109 2.3(10) . . . . ?
C61 C41 C50 C58 -179.8(6) . . . . ?
C61 C92 C103 C109 -3.4(14) . . . . ?
C62 C44 C51 C72 -2.4(10) . . . . ?
C62 C44 C83 C46 -57.0(9) . . . . ?
C62 C44 C83 O9 168.3(7) . . . . ?
C62 C44 C83 O11 73.3(8) . . . . ?
C62 C54 C60 C72 2.6(10) . . . . ?
C62 C54 C60 C84 -179.8(6) . . . . ?
C63 C31 C59 C48 0.0(10) . . . . ?
C63 C91 C101 C48 -0.1(11) . . . . ?
C64 C68 C90 C48 -98.8(9) . . . . ?
C64 C68 C90 O12 131.8(10) . . . . ?
C64 C68 C90 O14 26.2(13) . . . . ?
C65 N13 C6 C11 -179.5(5) . . . . ?
C65 N13 C6 C17 -0.5(8) . . . . ?
C68 C64 C82 C21 1.7(13) . . . . ?
C69 N10 C36 C42 -178.4(5) . . . . ?
C69 N10 C36 C88 2.0(8) . . . . ?
C70 N7 C61 C41 177.1(5) . . . . ?
C70 N7 C61 C92 -1.6(9) . . . . ?
C71 N6 C16 C2 -176.4(5) . . . . ?
C71 N6 C16 C58 5.5(9) . . . . ?
C71 C21 C82 C64 -174.8(8) . . . . ?
C72 C60 C84 N15 153.7(6) . . . . ?
C72 C60 C84 O4 -21.4(9) . . . . ?
C73 C55 C56 N18 179.3(6) . . . . ?
C73 C55 C56 C107 -3.0(11) . . . . ?
C74 C46 C83 C44 -79.4(8) . . . . ?
C74 C46 C83 O9 58.2(9) . . . . ?
C74 C46 C83 O11 150.5(7) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C75 C76 C77 C86 -179.3(4) . . . . ?
C76 C75 C80 C24 179.0(4) . . . . ?
C76 C75 C80 C79 0.0 . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C76 C77 C86 C3 -95.8(5) . . . . ?
C76 C77 C86 O10 31.3(7) . . . . ?
C76 C77 C86 O13 126.1(8) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C77 C86 C3 84.9(6) . . . . ?
C78 C77 C86 O10 -148.0(5) . . . . ?
C78 C77 C86 O13 -53.2(8) . . . . ?
C78 C79 C80 C24 -179.0(4) . . . . ?
C78 C79 C80 C75 0.0 . . . . ?
C80 C75 C76 C77 0.0 . . . . ?
C81 N18 C56 C55 175.9(6) . . . . ?
C81 N18 C56 C107 -1.6(11) . . . . ?
C81 C102 C110 C107 5.9(15) . . . . ?
C82 C21 C71 N6 -153.7(6) . . . . ?
C82 C21 C71 O6 26.4(11) . . . . ?
C82 C64 C68 C29 -2.2(13) . . . . ?
C82 C64 C68 C90 171.8(8) . . . . ?
C83 C44 C51 C72 178.2(6) . . . . ?
C83 C44 C62 C54 -177.3(6) . . . . ?
C83 C46 C74 C85 178.1(6) . . . . ?
C84 N15 C27 C25 158.1(5) . . . . ?
C84 N15 C27 C57 -24.0(9) . . . . ?
C84 C60 C72 C51 -179.5(6) . . . . ?
C85 C37 C45 N12 -164.9(6) . . . . ?
C85 C37 C45 O7 13.9(10) . . . . ?
C86 C3 C14 C9 174.0(5) . . . . ?
C86 C3 C15 C32 -175.2(5) . . . . ?
C86 C77 C78 C79 179.3(4) . . . . ?
C88 C36 C42 N4 176.6(5) . . . . ?
C88 C36 C42 C30 -3.4(9) . . . . ?
C88 C98 C100 C69 -0.9(11) . . . . ?
C89 N20 C95 O5 -0.7(10) . . . . ?
C90 C48 C59 C31 179.6(6) . . . . ?
C90 C48 C101 C91 -179.5(6) . . . . ?
C92 C103 C109 C70 4.3(15) . . . . ?
C93 C26 C28 N9 175.0(6) . . . . ?
C93 C26 C28 C40 -4.5(11) . . . . ?
C93 C99 C108 C49 -4.5(14) . . . . ?
C94 C96 C97 C43 2.9(11) . . . . ?
C101 C48 C59 C31 1.0(9) . . . . ?
C101 C48 C90 C68 91.3(8) . . . . ?
C101 C48 C90 O12 -140.9(8) . . . . ?
C101 C48 C90 O14 -33.3(11) . . . . ?
C104 N20 C95 O5 179.4(7) . . . . ?
C105 N19 C106 O8 170.1(9) . . . . ?
C111 N19 C106 O8 6.4(13) . . . . ?
C112 N21 C113 O15 -1.6(18) . . . . ?
C114 N21 C113 O15 -173.9(10) . . . . ?
C116 N22 C115 O16 -14.1(17) . . . . ?
C117 N22 C115 O16 178.0(10) . . . . ?
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 -0.407 -0.842 -0.265 3585.4 344.5 '4 BF4,4 DMF,2 C4H10O'
