#------------------------------------------------------------------------------
#$Date: 2020-03-28 01:42:04 +0200 (Sat, 28 Mar 2020) $
#$Revision: 249791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134569.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_4134569
loop_
_publ_author_name
'Jana, Manish'
'White, Corey J.'
'Pal, Nabhendu'
'Demeshko, Serhiy'
'Kupper, Claudia'
'Meyer, Franc'
'Lehnert, Nicolai'
'Majumdar, Amit'
_publ_section_title
;
 Functional Models for the Mono- and Di-nitrosyl Intermediates of FNORs:
 Semireduction versus Superreduction of NO.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13795
_journal_year                    2020
_chemical_formula_moiety         'C86 H100 Fe4 N20 O5, 4(B F4)'
_chemical_formula_sum            'C86 H100 B4 F16 Fe4 N20 O5'
_chemical_formula_weight         2064.49
_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             2019-01-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                113.567(7)
_cell_angle_beta                 90.687(8)
_cell_angle_gamma                116.641(8)
_cell_formula_units_Z            2
_cell_length_a                   18.424(6)
_cell_length_b                   18.600(6)
_cell_length_c                   21.629(6)
_cell_measurement_reflns_used    7971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.20
_cell_volume                     5905(3)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_av_unetI/netI     0.1962
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52982
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.774
_diffrn_reflns_theta_min         2.099
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.8147.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.480
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.317
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1148
_refine_ls_number_reflns         21259
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          0.2657
_refine_ls_R_factor_gt           0.1606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4090
_refine_ls_wR_factor_ref         0.4750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8673
_reflns_number_total             21259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13795_si_002.cif
_cod_data_source_block           Dimermixedvalence
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4134569
_shelxl_version_number           2014-3
_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   0.916
_shelx_estimated_absorpt_t_min   0.887
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N10-C43A
 2.5 with sigma of 0.02
 O4-H4 = O2-H2
 0.84 with sigma of 0.02
 C76-C75 \\sim C55A-C54 \\sim C55B-C54
 with sigma of 0.02
 F1-B1 \\sim F4B-B1 \\sim F4A-B1 \\sim F3B-B1 \\sim F3A-B1
 with sigma of 0.02
 F6-B2 \\sim F8B-B2 \\sim F8A-B2
 with sigma of 0.02
 F13-B4 \\sim F14-B4 \\sim F16B-B4 \\sim F16A-B4 \\sim F15B-B4 \\sim F15A-B4
 with sigma of 0.02
 C12B-C11 \\sim C12A-C11
 with sigma of 0.02
 N10-C42B \\sim N10-C42A
 with sigma of 0.02
 C42B-C43B \\sim C42A-C43A
 with sigma of 0.02
 N13-C54 \\sim N5-C21 \\sim N18-C75 \\sim N10-C42A \\sim N10-C42B
 with sigma of 0.02
 F9B-B3 \\sim F9A-B3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(Fe2) = Uanis(O1)
Uanis(Fe3) = Uanis(Fe4) = Uanis(O5)
Uanis(C53) = Uanis(C48)
Uanis(C20) = Uanis(C19) = Uanis(C18)
Uanis(C54) = Uanis(C55B) = Uanis(C55A)
Uanis(F1) = Uanis(F4B) = Uanis(F4A)
Uanis(B1) = Uanis(F3A) = Uanis(F3B)
Uanis(F6) = Uanis(F8B) = Uanis(F8A)
Uanis(B2) = Uanis(B4)
Uanis(F14) = Uanis(F15A) = Uanis(F15B) = Uanis(F13) = Uanis(F16A) = Uanis(F16B)
Uanis(F11) = Uanis(F12B) = Uanis(F12A)
Uanis(C85) = Uanis(C86)
Uanis(C11) = Uanis(C12A) = Uanis(C12B)
Uanis(C43B) = Uanis(C42B) = Uanis(C43A) = Uanis(C42A)
Uanis(F11) = Uanis(F9A) = Uanis(F9B)
4. Others
 Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C42B)=
 Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(H54C)=
 Sof(H54D)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C42A)=
 Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(H54A)=
 Sof(H54B)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
 Sof(F3B)=Sof(F4B)=Sof(F8B)=Sof(F9B)=Sof(F12B)=Sof(F15B)=Sof(F16B)=1-FVAR(2)
 Sof(F3A)=Sof(F4A)=Sof(F8A)=Sof(F9A)=Sof(F12A)=Sof(F15A)=Sof(F16A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C44(H44)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C11(H11C,H11D), C13(H13A,H13B),
 C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C32(H32A,H32B), C34(H34A,H34B),
  C42A(H42A,H42B), C42B(H42C,H42D), C45(H45A,H45B), C46(H46A,H46B), C54(H54A,
 H54B), C54(H54C,H54D), C56(H56A,H56B), C64(H64A,H64B), C66(H66A,H66B),
 C67(H67A,H67B), C75(H75A,H75B), C77(H77A,H77B), C85(H85A,H85B)
5.c Me refined with riding coordinates:
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F)
5.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40),
  C49(H49), C50(H50), C51(H51), C52(H52), C59(H59), C60(H60), C61(H61),
 C62(H62), C70(H70), C71(H71), C72(H72), C73(H73), C80(H80), C81(H81), C82(H82),
  C83(H83)
5.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C43A(H43A,H43B,H43C), C43B(H43D,
 H43E,H43F), C55A(H55A,H55B,H55C), C55B(H55D,H55E,H55F), C65(H65A,H65B,H65C),
 C76(H76A,H76B,H76C), C86(H86A,H86B,H86C)
;
_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 0.86010(11) 0.62942(13) 0.84773(8) 0.0463(4) Uani 1 1 d . . . . .
Fe2 Fe 0.64791(11) 0.44035(13) 0.78670(8) 0.0463(4) Uani 1 1 d . . . . .
Fe3 Fe 0.70891(11) 0.57847(13) 0.71557(8) 0.0469(4) Uani 1 1 d . . . . .
Fe4 Fe 0.74816(11) 0.39033(13) 0.65471(8) 0.0469(4) Uani 1 1 d . . . . .
O1 O 0.7763(5) 0.5006(6) 0.8228(4) 0.0463(4) Uani 1 1 d . . . . .
O2 O 0.8008(5) 0.6681(6) 0.7996(4) 0.050(2) Uani 1 1 d D . . . .
O3 O 0.6368(5) 0.5092(5) 0.7512(4) 0.046(2) Uani 1 1 d . . . . .
O4 O 0.6561(5) 0.3506(6) 0.7012(4) 0.048(2) Uani 1 1 d D . . . .
O5 O 0.7807(5) 0.5172(6) 0.6783(4) 0.0469(4) Uani 1 1 d . . . . .
N1 N 0.9437(6) 0.5782(7) 0.8842(5) 0.042(3) Uani 1 1 d . . . . .
N2 N 0.8780(7) 0.6885(7) 0.9559(6) 0.056(3) Uani 1 1 d . . . . .
N3 N 0.9253(8) 0.7085(7) 1.0602(5) 0.061(3) Uani 1 1 d . . . . .
N4 N 0.9860(6) 0.7054(8) 0.8388(5) 0.048(3) Uani 1 1 d . . . . .
N5 N 1.1140(6) 0.7288(7) 0.8359(5) 0.049(3) Uani 1 1 d D . . . .
N6 N 0.6536(7) 0.3544(7) 0.8407(5) 0.054(3) Uani 1 1 d . . . . .
N7 N 0.6339(6) 0.5045(7) 0.8903(5) 0.047(3) Uani 1 1 d . . . . .
N8 N 0.6241(7) 0.5165(8) 0.9944(5) 0.056(3) Uani 1 1 d . . . . .
N9 N 0.5195(6) 0.3386(8) 0.7710(5) 0.056(3) Uani 1 1 d . . . . .
N10 N 0.4313(7) 0.2067(7) 0.7670(6) 0.059(3) Uani 1 1 d D . . . .
N11 N 0.7870(6) 0.6619(7) 0.6592(5) 0.043(3) Uani 1 1 d . . . . .
N12 N 0.6711(6) 0.6758(7) 0.7277(5) 0.046(3) Uani 1 1 d . . . . .
N13 N 0.6894(8) 0.8027(7) 0.7285(5) 0.062(3) Uani 1 1 d D . . . .
N14 N 0.6307(6) 0.5088(7) 0.6131(4) 0.038(2) Uani 1 1 d . . . . .
N15 N 0.6085(7) 0.4892(7) 0.5036(5) 0.055(3) Uani 1 1 d . . . . .
N16 N 0.8787(6) 0.4438(7) 0.6212(5) 0.045(3) Uani 1 1 d . . . . .
N17 N 0.8020(6) 0.3094(8) 0.6614(5) 0.049(3) Uani 1 1 d . . . . .
N18 N 0.9073(6) 0.2805(8) 0.6608(4) 0.049(3) Uani 1 1 d D . . . .
N19 N 0.7137(6) 0.3264(7) 0.5443(5) 0.047(3) Uani 1 1 d . . . . .
N20 N 0.7406(7) 0.2962(7) 0.4409(5) 0.049(3) Uani 1 1 d . . . . .
C1 C 0.7995(8) 0.4660(8) 0.8623(6) 0.045(3) Uani 1 1 d . . . . .
H1 H 0.8001 0.4998 0.9119 0.054 Uiso 1 1 calc R . . . .
C2 C 0.8865(8) 0.4809(10) 0.8573(6) 0.049(4) Uani 1 1 d . . . . .
H2A H 0.9041 0.4575 0.8849 0.059 Uiso 1 1 calc R . . . .
H2B H 0.8873 0.4484 0.8085 0.059 Uiso 1 1 calc R . . . .
C3 C 0.9708(8) 0.6226(10) 0.9595(6) 0.054(4) Uani 1 1 d . . . . .
H3A H 1.0312 0.6669 0.9741 0.065 Uiso 1 1 calc R . . . .
H3B H 0.9611 0.5773 0.9762 0.065 Uiso 1 1 calc R . . . .
C4 C 0.9213(8) 0.6707(9) 0.9909(6) 0.051(3) Uani 1 1 d . . . . .
C5 C 0.8485(8) 0.7406(8) 1.0072(7) 0.048(3) Uani 1 1 d . . . . .
C6 C 0.8012(9) 0.7752(9) 0.9973(8) 0.064(4) Uani 1 1 d . . . . .
H6 H 0.7811 0.7660 0.9526 0.076 Uiso 1 1 calc R . . . .
C7 C 0.7844(9) 0.8236(10) 1.0550(8) 0.068(4) Uani 1 1 d . . . . .
H7 H 0.7508 0.8486 1.0505 0.082 Uiso 1 1 calc R . . . .
C8 C 0.8134(13) 0.8378(11) 1.1188(8) 0.088(6) Uani 1 1 d . . . . .
H8 H 0.8026 0.8755 1.1579 0.106 Uiso 1 1 calc R . . . .
C9 C 0.8591(10) 0.7983(10) 1.1288(7) 0.064(4) Uani 1 1 d . . . . .
H9 H 0.8761 0.8040 1.1729 0.077 Uiso 1 1 calc R . . . .
C10 C 0.8771(8) 0.7520(9) 1.0715(7) 0.052(3) Uani 1 1 d . . . . .
C11 C 0.9689(9) 0.7027(11) 1.1152(7) 0.071(4) Uani 1 1 d D . . . .
H11A H 0.9864 0.6565 1.0963 0.085 Uiso 0.212(19) 1 calc R . P A 1
H11B H 0.9366 0.6943 1.1504 0.085 Uiso 0.212(19) 1 calc R . P A 1
H11C H 0.9378 0.7034 1.1523 0.085 Uiso 0.788(19) 1 calc R . P A 2
H11D H 0.9695 0.6450 1.0950 0.085 Uiso 0.788(19) 1 calc R . P A 2
C12A C 1.040(4) 0.797(3) 1.140(4) 0.071(4) Uani 0.212(19) 1 d D . P A 1
H12A H 1.0799 0.8110 1.1793 0.106 Uiso 0.212(19) 1 calc R . P A 1
H12B H 1.0670 0.8020 1.1028 0.106 Uiso 0.212(19) 1 calc R . P A 1
H12C H 1.0181 0.8391 1.1559 0.106 Uiso 0.212(19) 1 calc R . P A 1
C12B C 1.0558(11) 0.7786(13) 1.1457(10) 0.071(4) Uani 0.788(19) 1 d D . P A 2
H12D H 1.0825 0.7728 1.1815 0.106 Uiso 0.788(19) 1 calc R . P A 2
H12E H 1.0871 0.7774 1.1092 0.106 Uiso 0.788(19) 1 calc R . P A 2
H12F H 1.0554 0.8359 1.1664 0.106 Uiso 0.788(19) 1 calc R . P A 2
C13 C 1.0175(8) 0.5982(10) 0.8541(7) 0.059(4) Uani 1 1 d . . . . .
H13A H 1.0045 0.5462 0.8089 0.070 Uiso 1 1 calc R . . . .
H13B H 1.0644 0.6081 0.8853 0.070 Uiso 1 1 calc R . . . .
C14 C 1.0423(9) 0.6807(10) 0.8442(6) 0.054(4) Uani 1 1 d . . . . .
C15 C 1.0300(8) 0.7840(10) 0.8292(6) 0.054(4) Uani 1 1 d . . . . .
C16 C 1.0044(9) 0.8414(10) 0.8219(7) 0.061(4) Uani 1 1 d . . . . .
H16 H 0.9498 0.8324 0.8245 0.073 Uiso 1 1 calc R . . . .
C17 C 1.0619(9) 0.9106(11) 0.8110(8) 0.073(4) Uani 1 1 d . . . . .
H17 H 1.0471 0.9519 0.8075 0.087 Uiso 1 1 calc R . . . .
C18 C 1.1412(10) 0.9232(10) 0.8049(8) 0.074(3) Uani 1 1 d . . . . .
H18 H 1.1776 0.9688 0.7930 0.088 Uiso 1 1 calc R . . . .
C19 C 1.1685(10) 0.8664(10) 0.8166(8) 0.074(3) Uani 1 1 d . . . . .
H19 H 1.2241 0.8778 0.8165 0.088 Uiso 1 1 calc R . . . .
C20 C 1.1113(10) 0.7951(11) 0.8281(8) 0.074(3) Uani 1 1 d . . . . .
C21 C 1.1862(8) 0.7155(11) 0.8371(7) 0.068(4) Uani 1 1 d D . . . .
H21A H 1.1911 0.6997 0.8750 0.081 Uiso 1 1 calc R . . . .
H21B H 1.2373 0.7730 0.8474 0.081 Uiso 1 1 calc R . . . .
C22 C 1.1810(11) 0.6404(12) 0.7677(8) 0.090(5) Uani 1 1 d . . . . .
H22A H 1.1710 0.6527 0.7293 0.135 Uiso 1 1 calc GR . . . .
H22B H 1.1350 0.5818 0.7603 0.135 Uiso 1 1 calc GR . . . .
H22C H 1.2336 0.6393 0.7696 0.135 Uiso 1 1 calc GR . . . .
C23 C 0.7384(8) 0.3652(9) 0.8371(6) 0.050(3) Uani 1 1 d . . . . .
H23A H 0.7390 0.3300 0.7888 0.060 Uiso 1 1 calc R . . . .
H23B H 0.7544 0.3434 0.8669 0.060 Uiso 1 1 calc R . . . .
C24 C 0.6480(9) 0.3916(10) 0.9142(6) 0.059(4) Uani 1 1 d . . . . .
H24A H 0.6003 0.3447 0.9213 0.071 Uiso 1 1 calc R . . . .
H24B H 0.6996 0.4093 0.9449 0.071 Uiso 1 1 calc R . . . .
C25 C 0.6368(7) 0.4709(9) 0.9326(6) 0.044(3) Uani 1 1 d . . . . .
C26 C 0.6141(8) 0.5750(10) 0.9243(6) 0.052(4) Uani 1 1 d . . . . .
C27 C 0.6022(7) 0.6272(10) 0.9035(6) 0.048(3) Uani 1 1 d . . . . .
H27 H 0.6093 0.6246 0.8594 0.058 Uiso 1 1 calc R . . . .
C28 C 0.5793(10) 0.6857(12) 0.9483(9) 0.079(5) Uani 1 1 d . . . . .
H28 H 0.5672 0.7214 0.9331 0.095 Uiso 1 1 calc R . . . .
C29 C 0.5728(9) 0.6955(11) 1.0147(8) 0.069(4) Uani 1 1 d . . . . .
H29 H 0.5607 0.7401 1.0450 0.083 Uiso 1 1 calc R . . . .
C30 C 0.5843(9) 0.6395(11) 1.0369(8) 0.073(5) Uani 1 1 d . . . . .
H30 H 0.5767 0.6418 1.0809 0.088 Uiso 1 1 calc R . . . .
C31 C 0.6078(9) 0.5790(10) 0.9901(7) 0.056(4) Uani 1 1 d . . . . .
C32 C 0.6305(9) 0.4986(10) 1.0558(6) 0.063(4) Uani 1 1 d . . . . .
H32A H 0.5855 0.5013 1.0795 0.075 Uiso 1 1 calc R . . . .
H32B H 0.6227 0.4371 1.0395 0.075 Uiso 1 1 calc R . . . .
C33 C 0.7131(9) 0.5657(11) 1.1060(7) 0.073(5) Uani 1 1 d . . . . .
H33A H 0.7575 0.5609 1.0833 0.109 Uiso 1 1 calc GR . . . .
H33B H 0.7145 0.5536 1.1460 0.109 Uiso 1 1 calc GR . . . .
H33C H 0.7214 0.6267 1.1216 0.109 Uiso 1 1 calc GR . . . .
C34 C 0.5884(8) 0.2630(8) 0.7984(7) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.5780 0.2275 0.8245 0.062 Uiso 1 1 calc R . . . .
H34B H 0.6058 0.2348 0.7563 0.062 Uiso 1 1 calc R . . . .
C35 C 0.5090(10) 0.2625(11) 0.7776(7) 0.063(4) Uani 1 1 d . . . . .
C36 C 0.4415(8) 0.3222(10) 0.7547(6) 0.046(3) Uani 1 1 d . . . . .
C37 C 0.4138(9) 0.3771(9) 0.7465(6) 0.056(4) Uani 1 1 d . . . . .
H37 H 0.4524 0.4349 0.7509 0.067 Uiso 1 1 calc R . . . .
C38 C 0.3249(9) 0.3442(11) 0.7312(6) 0.064(4) Uani 1 1 d . . . . .
H38 H 0.3046 0.3802 0.7249 0.077 Uiso 1 1 calc R . . . .
C39 C 0.2704(8) 0.2615(11) 0.7259(7) 0.060(4) Uani 1 1 d . . . . .
H39 H 0.2119 0.2388 0.7141 0.072 Uiso 1 1 calc R . . . .
C40 C 0.3020(10) 0.2081(10) 0.7383(7) 0.074(5) Uani 1 1 d . . . . .
H40 H 0.2652 0.1518 0.7374 0.089 Uiso 1 1 calc R . . . .
C41 C 0.3874(8) 0.2422(10) 0.7514(6) 0.054(4) Uani 1 1 d . . . . .
C42A C 0.386(4) 0.130(5) 0.783(6) 0.089(6) Uani 0.212(19) 1 d D . P A 1
H42A H 0.3906 0.0791 0.7481 0.107 Uiso 0.212(19) 1 calc R . P A 1
H42B H 0.4174 0.1470 0.8283 0.107 Uiso 0.212(19) 1 calc R . P A 1
C42B C 0.4044(18) 0.1201(13) 0.7686(15) 0.089(6) Uani 0.788(19) 1 d D . P A 2
H42C H 0.4401 0.1333 0.8107 0.107 Uiso 0.788(19) 1 calc R . P A 2
H42D H 0.3468 0.0984 0.7756 0.107 Uiso 0.788(19) 1 calc R . P A 2
C43A C 0.306(3) 0.096(4) 0.786(4) 0.089(6) Uani 0.212(19) 1 d D . P A 1
H43A H 0.2746 0.0323 0.7522 0.134 Uiso 0.212(19) 1 calc GR . P A 1
H43B H 0.2826 0.1292 0.7751 0.134 Uiso 0.212(19) 1 calc GR . P A 1
H43C H 0.3015 0.1024 0.8327 0.134 Uiso 0.212(19) 1 calc GR . P A 1
C43B C 0.4045(14) 0.0515(13) 0.7161(12) 0.089(6) Uani 0.788(19) 1 d D . P A 2
H43D H 0.3519 0.0169 0.6811 0.134 Uiso 0.788(19) 1 calc GR . P A 2
H43E H 0.4104 0.0123 0.7331 0.134 Uiso 0.788(19) 1 calc GR . P A 2
H43F H 0.4513 0.0746 0.6954 0.134 Uiso 0.788(19) 1 calc GR . P A 2
C44 C 0.8350(7) 0.5540(8) 0.6400(6) 0.041(3) Uani 1 1 d . . . . .
H44 H 0.8047 0.5184 0.5900 0.049 Uiso 1 1 calc R . . . .
C45 C 0.8615(7) 0.6499(9) 0.6610(6) 0.050(4) Uani 1 1 d . . . . .
H45A H 0.8941 0.6694 0.6292 0.060 Uiso 1 1 calc R . . . .
H45B H 0.8978 0.6879 0.7085 0.060 Uiso 1 1 calc R . . . .
C46 C 0.8024(9) 0.7546(9) 0.6995(7) 0.058(4) Uani 1 1 d . . . . .
H46A H 0.8188 0.7876 0.6712 0.070 Uiso 1 1 calc R . . . .
H46B H 0.8478 0.7875 0.7416 0.070 Uiso 1 1 calc R . . . .
C47 C 0.7177(8) 0.7466(9) 0.7203(6) 0.046(3) Uani 1 1 d . . . . .
C48 C 0.6008(9) 0.6883(10) 0.7429(6) 0.055(3) Uani 1 1 d . . . . .
C49 C 0.5287(9) 0.6311(11) 0.7541(6) 0.061(4) Uani 1 1 d . . . . .
H49 H 0.5192 0.5759 0.7530 0.073 Uiso 1 1 calc R . . . .
C50 C 0.4717(9) 0.6608(11) 0.7670(6) 0.059(4) Uani 1 1 d . . . . .
H50 H 0.4201 0.6234 0.7739 0.071 Uiso 1 1 calc R . . . .
C51 C 0.4850(12) 0.7404(13) 0.7705(7) 0.074(5) Uani 1 1 d . . . . .
H51 H 0.4437 0.7578 0.7813 0.088 Uiso 1 1 calc R . . . .
C52 C 0.5585(11) 0.7977(12) 0.7585(8) 0.075(5) Uani 1 1 d . . . . .
H52 H 0.5687 0.8529 0.7595 0.090 Uiso 1 1 calc R . . . .
C53 C 0.6113(10) 0.7680(10) 0.7460(6) 0.055(3) Uani 1 1 d . . . . .
C54 C 0.7278(10) 0.8868(9) 0.7203(7) 0.078(4) Uani 1 1 d D . . . .
H54A H 0.6847 0.9040 0.7173 0.094 Uiso 0.212(19) 1 calc R . P A 1
H54B H 0.7454 0.8740 0.6758 0.094 Uiso 0.212(19) 1 calc R . P A 1
H54C H 0.6855 0.8880 0.6926 0.094 Uiso 0.788(19) 1 calc R . P A 2
H54D H 0.7736 0.8900 0.6961 0.094 Uiso 0.788(19) 1 calc R . P A 2
C55A C 0.803(4) 0.967(4) 0.779(3) 0.078(4) Uani 0.212(19) 1 d D . P A 1
H55A H 0.7891 1.0141 0.8051 0.118 Uiso 0.212(19) 1 calc GR . P A 1
H55B H 0.8506 0.9922 0.7589 0.118 Uiso 0.212(19) 1 calc GR . P A 1
H55C H 0.8190 0.9476 0.8100 0.118 Uiso 0.212(19) 1 calc GR . P A 1
C55B C 0.7622(15) 0.9678(13) 0.7941(9) 0.078(4) Uani 0.788(19) 1 d D . P A 2
H55D H 0.7156 0.9681 0.8153 0.118 Uiso 0.788(19) 1 calc GR . P A 2
H55E H 0.7939 1.0243 0.7908 0.118 Uiso 0.788(19) 1 calc GR . P A 2
H55F H 0.7990 0.9620 0.8228 0.118 Uiso 0.788(19) 1 calc GR . P A 2
C56 C 0.7431(8) 0.6231(9) 0.5856(6) 0.053(4) Uani 1 1 d . . . . .
H56A H 0.7787 0.6087 0.5544 0.064 Uiso 1 1 calc R . . . .
H56B H 0.7336 0.6684 0.5793 0.064 Uiso 1 1 calc R . . . .
C57 C 0.6605(9) 0.5388(9) 0.5665(7) 0.051(3) Uani 1 1 d . . . . .
C58 C 0.5550(8) 0.4344(9) 0.5750(6) 0.046(3) Uani 1 1 d . . . . .
C59 C 0.4908(8) 0.3820(10) 0.5979(7) 0.060(4) Uani 1 1 d . . . . .
H59 H 0.4993 0.3933 0.6450 0.072 Uiso 1 1 calc R . . . .
C60 C 0.4162(8) 0.3146(9) 0.5527(7) 0.055(4) Uani 1 1 d . . . . .
H60 H 0.3730 0.2778 0.5676 0.066 Uiso 1 1 calc R . . . .
C61 C 0.4035(11) 0.2998(10) 0.4802(9) 0.081(5) Uani 1 1 d . . . . .
H61 H 0.3532 0.2511 0.4473 0.097 Uiso 1 1 calc R . . . .
C62 C 0.4642(9) 0.3561(10) 0.4610(7) 0.058(4) Uani 1 1 d . . . . .
H62 H 0.4561 0.3496 0.4152 0.070 Uiso 1 1 calc R . . . .
C63 C 0.5364(8) 0.4217(9) 0.5082(6) 0.043(3) Uani 1 1 d . . . . .
C64 C 0.6284(9) 0.5002(10) 0.4415(6) 0.058(4) Uani 1 1 d . . . . .
H64A H 0.6716 0.5635 0.4555 0.069 Uiso 1 1 calc R . . . .
H64B H 0.5778 0.4874 0.4128 0.069 Uiso 1 1 calc R . . . .
C65 C 0.6592(10) 0.4392(11) 0.3994(8) 0.078(5) Uani 1 1 d . . . . .
H65A H 0.6653 0.4431 0.3557 0.117 Uiso 1 1 calc GR . . . .
H65B H 0.6193 0.3770 0.3894 0.117 Uiso 1 1 calc GR . . . .
H65C H 0.7135 0.4572 0.4252 0.117 Uiso 1 1 calc GR . . . .
C66 C 0.9094(7) 0.5408(9) 0.6466(6) 0.048(3) Uani 1 1 d . . . . .
H66A H 0.9476 0.5638 0.6190 0.058 Uiso 1 1 calc R . . . .
H66B H 0.9404 0.5743 0.6958 0.058 Uiso 1 1 calc R . . . .
C67 C 0.9338(8) 0.4227(10) 0.6545(6) 0.055(4) Uani 1 1 d . . . . .
H67A H 0.9756 0.4177 0.6273 0.066 Uiso 1 1 calc R . . . .
H67B H 0.9639 0.4719 0.7020 0.066 Uiso 1 1 calc R . . . .
C68 C 0.8810(8) 0.3362(9) 0.6571(5) 0.043(3) Uani 1 1 d . . . . .
C69 C 0.7733(9) 0.2284(10) 0.6626(6) 0.055(4) Uani 1 1 d . . . . .
C70 C 0.6993(9) 0.1696(10) 0.6613(7) 0.061(4) Uani 1 1 d . . . . .
H70 H 0.6536 0.1797 0.6578 0.073 Uiso 1 1 calc R . . . .
C71 C 0.6866(11) 0.0904(12) 0.6649(8) 0.076(5) Uani 1 1 d . . . . .
H71 H 0.6333 0.0495 0.6669 0.092 Uiso 1 1 calc R . . . .
C72 C 0.7530(10) 0.0729(11) 0.6654(9) 0.079(5) Uani 1 1 d . . . . .
H72 H 0.7436 0.0186 0.6658 0.095 Uiso 1 1 calc R . . . .
C73 C 0.8301(10) 0.1319(10) 0.6652(8) 0.069(4) Uani 1 1 d . . . . .
H73 H 0.8753 0.1204 0.6658 0.083 Uiso 1 1 calc R . . . .
C74 C 0.8404(8) 0.2102(9) 0.6642(7) 0.054(4) Uani 1 1 d . . . . .
C75 C 0.9932(7) 0.2966(9) 0.6658(6) 0.054(4) Uani 1 1 d D . . . .
H75A H 1.0163 0.3169 0.6311 0.065 Uiso 1 1 calc R . . . .
H75B H 0.9921 0.2389 0.6541 0.065 Uiso 1 1 calc R . . . .
C76 C 1.0510(9) 0.3664(11) 0.7372(7) 0.078(5) Uani 1 1 d D . . . .
H76A H 1.1036 0.3652 0.7396 0.117 Uiso 1 1 calc GR . . . .
H76B H 1.0243 0.3524 0.7729 0.117 Uiso 1 1 calc GR . . . .
H76C H 1.0624 0.4265 0.7451 0.117 Uiso 1 1 calc GR . . . .
C77 C 0.8641(7) 0.3941(10) 0.5432(6) 0.054(4) Uani 1 1 d . . . . .
H77A H 0.8934 0.4374 0.5245 0.064 Uiso 1 1 calc R . . . .
H77B H 0.8857 0.3512 0.5309 0.064 Uiso 1 1 calc R . . . .
C78 C 0.7722(8) 0.3445(9) 0.5137(6) 0.044(3) Uani 1 1 d . . . . .
C79 C 0.6376(9) 0.2668(9) 0.4942(7) 0.056(4) Uani 1 1 d . . . . .
C80 C 0.5563(9) 0.2268(8) 0.5024(7) 0.056(4) Uani 1 1 d . . . . .
H80 H 0.5433 0.2403 0.5466 0.068 Uiso 1 1 calc R . . . .
C81 C 0.4946(9) 0.1645(9) 0.4397(7) 0.062(4) Uani 1 1 d . . . . .
H81 H 0.4379 0.1343 0.4415 0.074 Uiso 1 1 calc R . . . .
C82 C 0.5148(9) 0.1463(10) 0.3755(7) 0.062(4) Uani 1 1 d . . . . .
H82 H 0.4714 0.1032 0.3347 0.075 Uiso 1 1 calc R . . . .
C83 C 0.5943(9) 0.1880(10) 0.3691(7) 0.068(4) Uani 1 1 d . . . . .
H83 H 0.6064 0.1761 0.3246 0.081 Uiso 1 1 calc R . . . .
C84 C 0.6572(9) 0.2481(9) 0.4285(6) 0.055(4) Uani 1 1 d . . . . .
C85 C 0.7878(10) 0.2953(11) 0.3869(8) 0.077(3) Uani 1 1 d . . . . .
H85A H 0.8362 0.3565 0.4025 0.092 Uiso 1 1 calc R . . . .
H85B H 0.7518 0.2806 0.3444 0.092 Uiso 1 1 calc R . . . .
C86 C 0.8190(10) 0.2281(11) 0.3692(8) 0.077(3) Uani 1 1 d . . . . .
H86A H 0.8464 0.2276 0.3306 0.116 Uiso 1 1 calc GR . . . .
H86B H 0.7716 0.1677 0.3558 0.116 Uiso 1 1 calc GR . . . .
H86C H 0.8589 0.2456 0.4098 0.116 Uiso 1 1 calc GR . . . .
F1 F 0.5276(7) 0.0614(7) 0.1770(6) 0.113(3) Uani 1 1 d D . . . .
F2 F 0.6178(9) 0.0852(9) 0.1106(5) 0.155(5) Uani 1 1 d . . . . .
F3A F 0.6634(16) 0.1744(11) 0.2231(13) 0.081(4) Uani 0.493(9) 1 d D . P B 1
F3B F 0.6470(16) 0.1820(11) 0.2119(13) 0.081(4) Uani 0.507(9) 1 d D . P B 2
F4A F 0.6200(14) 0.0454(15) 0.2060(13) 0.113(3) Uani 0.493(9) 1 d D . P B 1
F4B F 0.6337(14) 0.0253(14) 0.1591(13) 0.113(3) Uani 0.507(9) 1 d D . P B 2
B1 B 0.6084(8) 0.0899(9) 0.1737(9) 0.081(4) Uani 1 1 d D . . . .
F5 F 0.1706(6) 0.5127(8) 0.9831(4) 0.096(3) Uani 1 1 d . . . . .
F6 F 0.0592(6) 0.5024(7) 0.9262(5) 0.097(3) Uani 1 1 d D . . . .
F7 F 0.1353(10) 0.6197(10) 1.0267(8) 0.168(6) Uani 1 1 d . . . . .
F8A F 0.1946(12) 0.6199(14) 0.9464(12) 0.097(3) Uani 0.493(9) 1 d D . P B 1
F8B F 0.1799(12) 0.5736(16) 0.9134(10) 0.097(3) Uani 0.507(9) 1 d D . P B 2
B2 B 0.1410(10) 0.5575(14) 0.9653(11) 0.096(5) Uani 1 1 d D . . . .
F9A F -0.0098(16) 0.0890(14) 0.6169(8) 0.087(2) Uani 0.493(9) 1 d D . P B 1
F9B F -0.0200(16) 0.0541(13) 0.6115(7) 0.087(2) Uani 0.507(9) 1 d D . P B 2
F10 F -0.0472(7) 0.0450(7) 0.7074(7) 0.125(4) Uani 1 1 d . . . . .
F11 F 0.0440(6) 0.1845(7) 0.7252(4) 0.087(2) Uani 1 1 d . . . . .
F12A F 0.0813(16) 0.0786(18) 0.6998(9) 0.087(2) Uani 0.493(9) 1 d . . P B 1
F12B F 0.0837(16) 0.0772(17) 0.6747(9) 0.087(2) Uani 0.507(9) 1 d . . P B 2
B3 B 0.0175(13) 0.0955(19) 0.6840(10) 0.093(8) Uani 1 1 d D . . . .
F13 F 0.8556(7) 0.5365(8) 0.4903(5) 0.114(2) Uani 1 1 d D . . . .
F14 F 0.9390(7) 0.5043(8) 0.4300(5) 0.114(2) Uani 1 1 d D . . . .
F15A F 0.9744(13) 0.6310(15) 0.5216(10) 0.114(2) Uani 0.493(9) 1 d D . P B 1
F15B F 0.9841(12) 0.6500(13) 0.4802(11) 0.114(2) Uani 0.507(9) 1 d D . P B 2
F16A F 0.8935(14) 0.6093(16) 0.4286(12) 0.114(2) Uani 0.493(9) 1 d D . P B 1
F16B F 0.8817(13) 0.5285(16) 0.3893(9) 0.114(2) Uani 0.507(9) 1 d D . P B 2
B4 B 0.9149(10) 0.5691(10) 0.4595(7) 0.096(5) Uani 1 1 d D . . . .
H4 H 0.6047(18) 0.312(4) 0.690(4) 0.01(2) Uiso 1 1 d D . . . .
H2 H 0.815(5) 0.718(3) 0.834(3) 0.01(3) Uiso 1 1 d 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Fe1 O2 104.6(3) . . ?
O1 Fe1 N1 77.5(3) . . ?
O1 Fe1 N2 100.4(4) . . ?
O1 Fe1 N4 138.4(4) . . ?
O2 Fe1 N1 167.9(3) . . ?
O2 Fe1 N2 114.5(4) . . ?
O2 Fe1 N4 99.2(4) . . ?
N2 Fe1 N1 76.4(4) . . ?
N2 Fe1 N4 100.0(4) . . ?
N4 Fe1 N1 72.7(4) . . ?
O1 Fe2 N6 78.8(3) . . ?
O1 Fe2 N7 91.2(3) . . ?
O1 Fe2 N9 152.1(4) . . ?
O3 Fe2 O1 104.4(3) . . ?
O3 Fe2 O4 98.8(3) . . ?
O3 Fe2 N6 174.1(4) . . ?
O3 Fe2 N7 99.7(4) . . ?
O3 Fe2 N9 103.5(4) . . ?
O4 Fe2 O1 88.1(3) . . ?
O4 Fe2 N6 86.3(4) . . ?
O4 Fe2 N7 161.0(4) . . ?
O4 Fe2 N9 88.6(4) . . ?
N7 Fe2 N6 75.0(4) . . ?
N7 Fe2 N9 83.2(4) . . ?
N9 Fe2 N6 73.3(4) . . ?
O2 Fe3 O5 88.6(3) . . ?
O2 Fe3 N11 87.1(4) . . ?
O2 Fe3 N12 90.2(4) . . ?
O2 Fe3 N14 163.1(4) . . ?
O3 Fe3 O2 99.5(4) . . ?
O3 Fe3 O5 103.9(4) . . ?
O3 Fe3 N11 172.7(4) . . ?
O3 Fe3 N12 104.0(4) . . ?
O3 Fe3 N14 97.2(4) . . ?
O5 Fe3 N11 79.3(3) . . ?
O5 Fe3 N12 151.8(4) . . ?
O5 Fe3 N14 90.2(3) . . ?
N12 Fe3 N11 72.5(4) . . ?
N12 Fe3 N14 82.9(4) . . ?
N14 Fe3 N11 76.1(4) . . ?
O4 Fe4 O5 105.4(4) . . ?
O4 Fe4 N16 166.9(3) . . ?
O4 Fe4 N17 98.0(4) . . ?
O4 Fe4 N19 115.6(4) . . ?
O5 Fe4 N16 77.0(3) . . ?
O5 Fe4 N17 140.8(4) . . ?
O5 Fe4 N19 102.2(4) . . ?
N17 Fe4 N16 73.7(4) . . ?
N19 Fe4 N16 75.8(4) . . ?
N19 Fe4 N17 95.2(4) . . ?
Fe1 O1 Fe2 125.3(4) . . ?
C1 O1 Fe1 113.5(7) . . ?
C1 O1 Fe2 114.3(7) . . ?
Fe1 O2 H2 95(6) . . ?
Fe3 O2 Fe1 120.9(4) . . ?
Fe3 O2 H2 139(6) . . ?
Fe2 O3 Fe3 130.2(5) . . ?
Fe2 O4 H4 94(6) . . ?
Fe4 O4 Fe2 120.6(4) . . ?
Fe4 O4 H4 138(6) . . ?
Fe4 O5 Fe3 125.6(4) . . ?
C44 O5 Fe3 113.5(7) . . ?
C44 O5 Fe4 115.0(7) . . ?
C2 N1 Fe1 103.3(7) . . ?
C2 N1 C13 112.6(10) . . ?
C3 N1 Fe1 110.7(7) . . ?
C3 N1 C2 111.2(9) . . ?
C3 N1 C13 109.4(9) . . ?
C13 N1 Fe1 109.6(7) . . ?
C4 N2 Fe1 117.6(9) . . ?
C4 N2 C5 104.9(11) . . ?
C5 N2 Fe1 137.2(9) . . ?
C4 N3 C10 107.6(11) . . ?
C4 N3 C11 127.4(13) . . ?
C10 N3 C11 125.0(11) . . ?
C14 N4 Fe1 120.3(10) . . ?
C14 N4 C15 104.5(11) . . ?
C15 N4 Fe1 135.2(9) . . ?
C14 N5 C20 107.4(12) . . ?
C14 N5 C21 126.7(13) . . ?
C20 N5 C21 126.0(13) . . ?
C23 N6 Fe2 101.4(7) . . ?
C24 N6 Fe2 112.3(8) . . ?
C24 N6 C23 110.1(10) . . ?
C34 N6 Fe2 106.5(8) . . ?
C34 N6 C23 112.2(10) . . ?
C34 N6 C24 113.7(11) . . ?
C25 N7 Fe2 117.6(9) . . ?
C25 N7 C26 108.5(10) . . ?
C26 N7 Fe2 133.6(8) . . ?
C25 N8 C31 108.3(11) . . ?
C25 N8 C32 123.1(12) . . ?
C31 N8 C32 128.5(11) . . ?
C35 N9 Fe2 116.0(9) . . ?
C36 N9 Fe2 139.9(11) . . ?
C36 N9 C35 104.1(12) . . ?
C35 N10 C41 106.9(12) . . ?
C35 N10 C42A 134(3) . . ?
C35 N10 C42B 121.0(17) . . ?
C41 N10 C42A 117(3) . . ?
C41 N10 C42B 132.0(16) . . ?
C45 N11 Fe3 100.8(7) . . ?
C45 N11 C56 109.8(9) . . ?
C46 N11 Fe3 106.8(7) . . ?
C46 N11 C45 115.9(10) . . ?
C46 N11 C56 110.7(10) . . ?
C56 N11 Fe3 112.4(8) . . ?
C47 N12 Fe3 121.3(9) . . ?
C47 N12 C48 100.8(12) . . ?
C48 N12 Fe3 137.8(9) . . ?
C47 N13 C53 107.4(11) . . ?
C47 N13 C54 128.8(14) . . ?
C53 N13 C54 123.7(13) . . ?
C57 N14 Fe3 118.2(8) . . ?
C57 N14 C58 102.6(10) . . ?
C58 N14 Fe3 139.2(8) . . ?
C57 N15 C63 106.8(11) . . ?
C57 N15 C64 125.3(12) . . ?
C63 N15 C64 127.7(10) . . ?
C66 N16 Fe4 103.9(7) . . ?
C66 N16 C67 114.0(10) . . ?
C66 N16 C77 112.8(9) . . ?
C67 N16 Fe4 107.5(7) . . ?
C67 N16 C77 108.6(9) . . ?
C77 N16 Fe4 109.7(7) . . ?
C68 N17 Fe4 117.8(9) . . ?
C68 N17 C69 105.5(11) . . ?
C69 N17 Fe4 136.4(9) . . ?
C68 N18 C74 107.2(11) . . ?
C68 N18 C75 126.1(12) . . ?
C74 N18 C75 126.5(12) . . ?
C78 N19 Fe4 116.5(8) . . ?
C78 N19 C79 108.7(11) . . ?
C79 N19 Fe4 134.8(9) . . ?
C78 N20 C85 127.9(11) . . ?
C84 N20 C78 107.7(9) . . ?
C84 N20 C85 124.4(11) . . ?
O1 C1 H1 108.8 . . ?
O1 C1 C2 108.7(9) . . ?
O1 C1 C23 111.9(9) . . ?
C2 C1 H1 108.8 . . ?
C2 C1 C23 109.9(11) . . ?
C23 C1 H1 108.8 . . ?
N1 C2 C1 108.3(10) . . ?
N1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
N1 C3 C4 109.2(9) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N2 C4 N3 112.7(12) . . ?
N2 C4 C3 124.3(11) . . ?
N3 C4 C3 122.6(11) . . ?
C6 C5 N2 128.0(13) . . ?
C6 C5 C10 122.9(14) . . ?
C10 C5 N2 109.2(12) . . ?
C5 C6 H6 122.1 . . ?
C5 C6 C7 115.7(14) . . ?
C7 C6 H6 122.1 . . ?
C6 C7 H7 118.7 . . ?
C8 C7 C6 122.6(16) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(15) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 122.4 . . ?
C10 C9 C8 115.1(13) . . ?
C10 C9 H9 122.4 . . ?
C5 C10 N3 105.5(12) . . ?
C9 C10 N3 132.7(13) . . ?
C9 C10 C5 121.8(14) . . ?
N3 C11 H11A 113.1 . . ?
N3 C11 H11B 113.1 . . ?
N3 C11 H11C 109.3 . . ?
N3 C11 H11D 109.3 . . ?
N3 C11 C12A 93(3) . . ?
H11A C11 H11B 110.5 . . ?
H11C C11 H11D 108.0 . . ?
C12A C11 H11A 113.1 . . ?
C12A C11 H11B 113.1 . . ?
C12B C11 N3 111.6(13) . . ?
C12B C11 H11C 109.3 . . ?
C12B C11 H11D 109.3 . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
N1 C13 C14 110.0(11) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
N4 C14 C13 119.6(13) . . ?
N5 C14 N4 114.9(13) . . ?
N5 C14 C13 125.4(13) . . ?
C16 C15 N4 131.1(13) . . ?
C16 C15 C20 124.6(15) . . ?
C20 C15 N4 104.3(13) . . ?
C15 C16 H16 121.7 . . ?
C17 C16 C15 116.7(15) . . ?
C17 C16 H16 121.7 . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.7(17) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(15) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(16) . . ?
C20 C19 H19 120.6 . . ?
N5 C20 C15 108.8(13) . . ?
N5 C20 C19 133.9(16) . . ?
C19 C20 C15 117.2(17) . . ?
N5 C21 H21A 109.0 . . ?
N5 C21 H21B 109.0 . . ?
N5 C21 C22 113.1(12) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C1 107.4(10) . . ?
N6 C23 H23A 110.2 . . ?
N6 C23 H23B 110.2 . . ?
C1 C23 H23A 110.2 . . ?
C1 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
N6 C24 H24A 109.6 . . ?
N6 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 N6 110.3(10) . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
N7 C25 N8 110.4(12) . . ?
N7 C25 C24 124.8(11) . . ?
N8 C25 C24 124.7(11) . . ?
C27 C26 N7 132.0(12) . . ?
C27 C26 C31 123.5(13) . . ?
C31 C26 N7 104.5(12) . . ?
C26 C27 H27 121.4 . . ?
C26 C27 C28 117.2(13) . . ?
C28 C27 H27 121.4 . . ?
C27 C28 H28 118.3 . . ?
C27 C28 C29 123.4(15) . . ?
C29 C28 H28 118.3 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(15) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 121.8 . . ?
C29 C30 C31 116.4(14) . . ?
C31 C30 H30 121.8 . . ?
N8 C31 C26 108.1(12) . . ?
N8 C31 C30 132.2(13) . . ?
C26 C31 C30 119.6(14) . . ?
N8 C32 H32A 109.3 . . ?
N8 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 N8 111.4(12) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.8 . . ?
N6 C34 H34B 109.8 . . ?
N6 C34 C35 109.6(12) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
N9 C35 C34 116.4(14) . . ?
N10 C35 N9 111.0(13) . . ?
N10 C35 C34 132.6(15) . . ?
N9 C36 C37 129.6(13) . . ?
N9 C36 C41 109.3(14) . . ?
C41 C36 C37 120.9(13) . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.6(13) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.9(14) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(13) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 121.2 . . ?
C41 C40 C39 117.6(14) . . ?
C41 C40 H40 121.2 . . ?
N10 C41 C40 128.2(15) . . ?
C36 C41 N10 108.7(12) . . ?
C36 C41 C40 123.0(15) . . ?
N10 C42A H42A 106.2 . . ?
N10 C42A H42B 106.2 . . ?
H42A C42A H42B 106.4 . . ?
C43A C42A N10 124(3) . . ?
C43A C42A H42A 106.2 . . ?
C43A C42A H42B 106.2 . . ?
N10 C42B H42C 107.0 . . ?
N10 C42B H42D 107.0 . . ?
H42C C42B H42D 106.8 . . ?
C43B C42B N10 121(2) . . ?
C43B C42B H42C 107.0 . . ?
C43B C42B H42D 107.0 . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
O5 C44 H44 107.8 . . ?
O5 C44 C45 113.8(10) . . ?
O5 C44 C66 108.0(10) . . ?
C45 C44 H44 107.8 . . ?
C45 C44 C66 111.3(10) . . ?
C66 C44 H44 107.8 . . ?
N11 C45 H45A 109.7 . . ?
N11 C45 H45B 109.7 . . ?
C44 C45 N11 110.0(10) . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
N11 C46 H46A 110.4 . . ?
N11 C46 H46B 110.4 . . ?
N11 C46 C47 106.7(10) . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 H46A 110.4 . . ?
C47 C46 H46B 110.4 . . ?
N12 C47 N13 117.2(13) . . ?
N12 C47 C46 115.6(12) . . ?
N13 C47 C46 127.1(12) . . ?
C49 C48 N12 127.3(14) . . ?
C53 C48 N12 112.5(13) . . ?
C53 C48 C49 120.3(14) . . ?
C48 C49 H49 123.0 . . ?
C50 C49 C48 114.1(15) . . ?
C50 C49 H49 123.0 . . ?
C49 C50 H50 118.1 . . ?
C51 C50 C49 123.8(15) . . ?
C51 C50 H50 118.1 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.4(16) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 123.1 . . ?
C53 C52 C51 113.8(17) . . ?
C53 C52 H52 123.1 . . ?
C48 C53 N13 101.9(13) . . ?
C52 C53 N13 131.3(16) . . ?
C52 C53 C48 126.7(16) . . ?
N13 C54 H54A 108.5 . . ?
N13 C54 H54B 108.5 . . ?
N13 C54 H54C 110.2 . . ?
N13 C54 H54D 110.2 . . ?
N13 C54 C55A 115(4) . . ?
N13 C54 C55B 107.5(13) . . ?
H54A C54 H54B 107.5 . . ?
H54C C54 H54D 108.5 . . ?
C55A C54 H54A 108.5 . . ?
C55A C54 H54B 108.5 . . ?
C55B C54 H54C 110.2 . . ?
C55B C54 H54D 110.2 . . ?
C54 C55A H55A 109.5 . . ?
C54 C55A H55B 109.5 . . ?
C54 C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C54 C55B H55D 109.5 . . ?
C54 C55B H55E 109.5 . . ?
C54 C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
N11 C56 H56A 109.4 . . ?
N11 C56 H56B 109.4 . . ?
N11 C56 C57 111.0(11) . . ?
H56A C56 H56B 108.0 . . ?
C57 C56 H56A 109.4 . . ?
C57 C56 H56B 109.4 . . ?
N14 C57 C56 122.2(11) . . ?
N15 C57 N14 113.7(12) . . ?
N15 C57 C56 124.0(12) . . ?
N14 C58 C59 128.7(11) . . ?
N14 C58 C63 112.8(11) . . ?
C63 C58 C59 117.4(12) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.1(13) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.4 . . ?
C59 C60 C61 119.1(14) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.4(13) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 120.7 . . ?
C63 C62 C61 118.6(13) . . ?
C63 C62 H62 120.7 . . ?
C58 C63 N15 103.8(10) . . ?
C62 C63 N15 131.3(11) . . ?
C62 C63 C58 124.8(13) . . ?
N15 C64 H64A 109.2 . . ?
N15 C64 H64B 109.2 . . ?
N15 C64 C65 112.0(12) . . ?
H64A C64 H64B 107.9 . . ?
C65 C64 H64A 109.2 . . ?
C65 C64 H64B 109.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N16 C66 C44 108.3(10) . . ?
N16 C66 H66A 110.0 . . ?
N16 C66 H66B 110.0 . . ?
C44 C66 H66A 110.0 . . ?
C44 C66 H66B 110.0 . . ?
H66A C66 H66B 108.4 . . ?
N16 C67 H67A 109.9 . . ?
N16 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
C68 C67 N16 108.9(10) . . ?
C68 C67 H67A 109.9 . . ?
C68 C67 H67B 109.9 . . ?
N17 C68 N18 112.7(11) . . ?
N17 C68 C67 121.5(12) . . ?
N18 C68 C67 125.7(12) . . ?
N17 C69 C74 109.1(12) . . ?
C70 C69 N17 131.6(15) . . ?
C70 C69 C74 119.3(15) . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.3(15) . . ?
C71 C70 H70 119.8 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.7(16) . . ?
C72 C71 H71 120.2 . . ?
C71 C72 H72 119.4 . . ?
C73 C72 C71 121.1(16) . . ?
C73 C72 H72 119.4 . . ?
C72 C73 H73 121.4 . . ?
C72 C73 C74 117.2(15) . . ?
C74 C73 H73 121.4 . . ?
N18 C74 C69 105.3(13) . . ?
N18 C74 C73 132.2(14) . . ?
C73 C74 C69 122.4(14) . . ?
N18 C75 H75A 108.8 . . ?
N18 C75 H75B 108.8 . . ?
N18 C75 C76 114.0(10) . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N16 C77 H77A 110.2 . . ?
N16 C77 H77B 110.2 . . ?
H77A C77 H77B 108.5 . . ?
C78 C77 N16 107.4(9) . . ?
C78 C77 H77A 110.2 . . ?
C78 C77 H77B 110.2 . . ?
N19 C78 N20 110.5(11) . . ?
N19 C78 C77 128.8(11) . . ?
N20 C78 C77 119.8(10) . . ?
N19 C79 C84 106.9(13) . . ?
C80 C79 N19 130.1(12) . . ?
C80 C79 C84 122.9(12) . . ?
C79 C80 H80 122.6 . . ?
C79 C80 C81 114.7(14) . . ?
C81 C80 H80 122.6 . . ?
C80 C81 H81 119.1 . . ?
C82 C81 C80 121.8(14) . . ?
C82 C81 H81 119.1 . . ?
C81 C82 H82 118.9 . . ?
C83 C82 C81 122.2(13) . . ?
C83 C82 H82 118.9 . . ?
C82 C83 H83 120.7 . . ?
C82 C83 C84 118.5(13) . . ?
C84 C83 H83 120.7 . . ?
N20 C84 C79 106.2(11) . . ?
N20 C84 C83 133.9(12) . . ?
C83 C84 C79 119.8(14) . . ?
N20 C85 H85A 108.9 . . ?
N20 C85 H85B 108.9 . . ?
N20 C85 C86 113.4(13) . . ?
H85A C85 H85B 107.7 . . ?
C86 C85 H85A 108.9 . . ?
C86 C85 H85B 108.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
F1 B1 F3A 115.1(19) . . ?
F1 B1 F3B 104.2(18) . . ?
F1 B1 F4A 94.7(15) . . ?
F1 B1 F4B 115.4(15) . . ?
F2 B1 F1 110.4(13) . . ?
F2 B1 F3A 108.8(19) . . ?
F2 B1 F3B 98.9(18) . . ?
F2 B1 F4A 130.8(17) . . ?
F2 B1 F4B 87.8(16) . . ?
F3B B1 F4B 134.6(17) . . ?
F4A B1 F3A 96.6(18) . . ?
F5 B2 F6 112.7(16) . . ?
F5 B2 F7 107.7(18) . . ?
F5 B2 F8A 116.8(18) . . ?
F5 B2 F8B 105.9(17) . . ?
F6 B2 F7 103.5(15) . . ?
F6 B2 F8B 98.1(17) . . ?
F8A B2 F6 117(2) . . ?
F8A B2 F7 96.1(19) . . ?
F8B B2 F7 128(2) . . ?
F10 B3 F9A 114.0(18) . . ?
F10 B3 F9B 101.6(17) . . ?
F10 B3 F12A 102(2) . . ?
F10 B3 F12B 118(2) . . ?
F11 B3 F9A 99.2(19) . . ?
F11 B3 F9B 121(2) . . ?
F11 B3 F10 108.0(17) . . ?
F11 B3 F12A 107.3(16) . . ?
F11 B3 F12B 112.6(18) . . ?
F12A B3 F9A 125(2) . . ?
F12B B3 F9B 95.7(19) . . ?
B4 F14 F16B 52.3(8) . . ?
B4 F16B F14 53.1(8) . . ?
F13 B4 F14 105.6(13) . . ?
F13 B4 F15A 93.5(14) . . ?
F13 B4 F15B 133.2(15) . . ?
F13 B4 F16A 108.8(15) . . ?
F13 B4 F16B 109.3(14) . . ?
F15A B4 F14 103.6(16) . . ?
F15B B4 F14 106.6(15) . . ?
F15B B4 F16B 111.4(17) . . ?
F16A B4 F14 127.6(14) . . ?
F16A B4 F15A 112.4(18) . . ?
F16B B4 F14 74.6(13) . . ?
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 O1 2.012(9) . ?
Fe1 O2 2.018(9) . ?
Fe1 N1 2.406(10) . ?
Fe1 N2 2.095(11) . ?
Fe1 N4 2.169(11) . ?
Fe2 O1 2.084(8) . ?
Fe2 O3 1.814(8) . ?
Fe2 O4 1.999(9) . ?
Fe2 N6 2.361(11) . ?
Fe2 N7 2.160(10) . ?
Fe2 N9 2.178(11) . ?
Fe3 O2 1.980(8) . ?
Fe3 O3 1.816(8) . ?
Fe3 O5 2.083(8) . ?
Fe3 N11 2.349(9) . ?
Fe3 N12 2.142(11) . ?
Fe3 N14 2.149(9) . ?
Fe4 O4 1.985(8) . ?
Fe4 O5 1.987(9) . ?
Fe4 N16 2.402(10) . ?
Fe4 N17 2.186(12) . ?
Fe4 N19 2.130(10) . ?
O1 C1 1.414(13) . ?
O2 H2 0.84(2) . ?
O4 H4 0.85(2) . ?
O5 C44 1.420(13) . ?
N1 C2 1.470(16) . ?
N1 C3 1.456(14) . ?
N1 C13 1.474(16) . ?
N2 C4 1.321(16) . ?
N2 C5 1.447(17) . ?
N3 C4 1.362(15) . ?
N3 C10 1.414(17) . ?
N3 C11 1.491(16) . ?
N4 C14 1.329(17) . ?
N4 C15 1.423(17) . ?
N5 C14 1.284(16) . ?
N5 C20 1.331(18) . ?
N5 C21 1.461(13) . ?
N6 C23 1.490(16) . ?
N6 C24 1.485(15) . ?
N6 C34 1.439(15) . ?
N7 C25 1.309(15) . ?
N7 C26 1.434(17) . ?
N8 C25 1.357(15) . ?
N8 C31 1.361(17) . ?
N8 C32 1.507(16) . ?
N9 C35 1.407(18) . ?
N9 C36 1.339(16) . ?
N10 C35 1.285(17) . ?
N10 C41 1.363(17) . ?
N10 C42A 1.477(18) . ?
N10 C42B 1.473(15) . ?
N11 C45 1.488(16) . ?
N11 C46 1.472(16) . ?
N11 C56 1.496(14) . ?
N12 C47 1.285(15) . ?
N12 C48 1.435(17) . ?
N13 C47 1.316(16) . ?
N13 C53 1.417(18) . ?
N13 C54 1.487(13) . ?
N14 C57 1.350(15) . ?
N14 C58 1.366(15) . ?
N15 C57 1.338(15) . ?
N15 C63 1.399(16) . ?
N15 C64 1.465(15) . ?
N16 C66 1.470(15) . ?
N16 C67 1.506(15) . ?
N16 C77 1.513(14) . ?
N17 C68 1.328(15) . ?
N17 C69 1.367(17) . ?
N18 C68 1.353(15) . ?
N18 C74 1.367(16) . ?
N18 C75 1.467(12) . ?
N19 C78 1.258(14) . ?
N19 C79 1.406(16) . ?
N20 C78 1.415(15) . ?
N20 C84 1.342(16) . ?
N20 C85 1.463(16) . ?
C1 H1 1.0000 . ?
C1 C2 1.513(16) . ?
C1 C23 1.534(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.534(17) . ?
C5 C6 1.351(19) . ?
C5 C10 1.379(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.35(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.35(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.341(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12A 1.49(3) . ?
C11 C12B 1.48(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.500(18) . ?
C15 C16 1.40(2) . ?
C15 C20 1.42(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.39(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.46(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.40(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.55(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.477(18) . ?
C26 C27 1.316(18) . ?
C26 C31 1.405(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.37(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.39(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.40(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.420(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.491(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.519(19) . ?
C36 C37 1.394(19) . ?
C36 C41 1.339(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.445(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.36(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.46(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(19) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.33(3) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.33(3) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44 H44 1.0000 . ?
C44 C45 1.480(17) . ?
C44 C66 1.511(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.589(19) . ?
C48 C49 1.380(19) . ?
C48 C53 1.378(19) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(19) . ?
C50 H50 0.9500 . ?
C50 C51 1.36(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.40(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.30(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 C55A 1.54(2) . ?
C54 C55B 1.555(17) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.508(18) . ?
C58 C59 1.400(18) . ?
C58 C63 1.381(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.364(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.47(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.35(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.348(18) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.483(19) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.486(18) . ?
C69 C70 1.301(18) . ?
C69 C74 1.422(19) . ?
C70 H70 0.9500 . ?
C70 C71 1.42(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.40(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.35(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(19) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.524(15) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.493(16) . ?
C79 C80 1.393(19) . ?
C79 C84 1.414(18) . ?
C80 H80 0.9500 . ?
C80 C81 1.413(18) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(19) . ?
C82 H82 0.9500 . ?
C82 C83 1.356(18) . ?
C83 H83 0.9500 . ?
C83 C84 1.378(18) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.52(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
F1 B1 1.352(13) . ?
F2 B1 1.35(2) . ?
F3A B1 1.357(15) . ?
F3B B1 1.373(15) . ?
F4A B1 1.355(15) . ?
F4B B1 1.403(14) . ?
F5 B2 1.34(3) . ?
F6 B2 1.389(18) . ?
F7 B2 1.41(2) . ?
F8A B2 1.362(19) . ?
F8B B2 1.40(2) . ?
F9A B3 1.47(2) . ?
F9B B3 1.43(2) . ?
F10 B3 1.40(2) . ?
F11 B3 1.36(3) . ?
F12A B3 1.42(3) . ?
F12B B3 1.40(3) . ?
F13 B4 1.323(13) . ?
F14 F16B 1.68(2) . ?
F14 B4 1.391(13) . ?
F15A B4 1.389(14) . ?
F15B B4 1.348(14) . ?
F16A B4 1.348(14) . ?
F16B B4 1.377(14) . ?
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 O1 C1 C2 -53.0(11) . . . . ?
Fe1 O1 C1 C23 -174.5(7) . . . . ?
Fe1 N1 C2 C1 -35.5(9) . . . . ?
Fe1 N1 C3 C4 12.5(13) . . . . ?
Fe1 N1 C13 C14 29.8(11) . . . . ?
Fe1 N2 C4 N3 -176.7(8) . . . . ?
Fe1 N2 C4 C3 10.1(18) . . . . ?
Fe1 N2 C5 C6 -7(2) . . . . ?
Fe1 N2 C5 C10 173.6(10) . . . . ?
Fe1 N4 C14 N5 177.9(8) . . . . ?
Fe1 N4 C14 C13 2.0(14) . . . . ?
Fe1 N4 C15 C16 0(2) . . . . ?
Fe1 N4 C15 C20 -179.9(9) . . . . ?
Fe2 O1 C1 C2 154.4(8) . . . . ?
Fe2 O1 C1 C23 32.9(11) . . . . ?
Fe2 N6 C23 C1 47.7(9) . . . . ?
Fe2 N6 C24 C25 2.3(13) . . . . ?
Fe2 N6 C34 C35 -44.4(12) . . . . ?
Fe2 N7 C25 N8 -177.9(8) . . . . ?
Fe2 N7 C25 C24 -0.8(16) . . . . ?
Fe2 N7 C26 C27 -4(2) . . . . ?
Fe2 N7 C26 C31 175.1(9) . . . . ?
Fe2 N9 C35 N10 -179.7(8) . . . . ?
Fe2 N9 C35 C34 3.0(14) . . . . ?
Fe2 N9 C36 C37 -6(2) . . . . ?
Fe2 N9 C36 C41 178.1(10) . . . . ?
Fe3 O5 C44 C45 28.2(11) . . . . ?
Fe3 O5 C44 C66 152.3(7) . . . . ?
Fe3 N11 C45 C44 45.9(9) . . . . ?
Fe3 N11 C46 C47 -42.1(10) . . . . ?
Fe3 N11 C56 C57 -1.3(13) . . . . ?
Fe3 N12 C47 N13 179.8(8) . . . . ?
Fe3 N12 C47 C46 1.8(14) . . . . ?
Fe3 N12 C48 C49 -1.3(19) . . . . ?
Fe3 N12 C48 C53 178.5(8) . . . . ?
Fe3 N14 C57 N15 177.8(8) . . . . ?
Fe3 N14 C57 C56 -5.0(16) . . . . ?
Fe3 N14 C58 C59 13(2) . . . . ?
Fe3 N14 C58 C63 -179.3(9) . . . . ?
Fe4 O5 C44 C45 -177.1(7) . . . . ?
Fe4 O5 C44 C66 -53.0(10) . . . . ?
Fe4 N16 C66 C44 -34.7(9) . . . . ?
Fe4 N16 C67 C68 34.4(10) . . . . ?
Fe4 N16 C77 C78 12.3(12) . . . . ?
Fe4 N17 C68 N18 -179.1(7) . . . . ?
Fe4 N17 C68 C67 5.6(14) . . . . ?
Fe4 N17 C69 C70 -1(2) . . . . ?
Fe4 N17 C69 C74 177.1(9) . . . . ?
Fe4 N19 C78 N20 178.9(8) . . . . ?
Fe4 N19 C78 C77 10.0(18) . . . . ?
Fe4 N19 C79 C80 -2(2) . . . . ?
Fe4 N19 C79 C84 -179.3(9) . . . . ?
O1 Fe2 O3 Fe3 26.5(6) . . . . ?
O1 C1 C2 N1 59.3(11) . . . . ?
O1 C1 C23 N6 -57.2(12) . . . . ?
O2 Fe3 O3 Fe2 -63.6(6) . . . . ?
O4 Fe2 O3 Fe3 -63.8(6) . . . . ?
O5 Fe3 O3 Fe2 27.3(6) . . . . ?
O5 C44 C45 N11 -53.2(12) . . . . ?
O5 C44 C66 N16 57.6(11) . . . . ?
N1 C3 C4 N2 -15.9(19) . . . . ?
N1 C3 C4 N3 171.5(12) . . . . ?
N1 C13 C14 N4 -23.0(15) . . . . ?
N1 C13 C14 N5 161.5(11) . . . . ?
N2 C5 C6 C7 -178.3(13) . . . . ?
N2 C5 C10 N3 1.0(15) . . . . ?
N2 C5 C10 C9 179.8(13) . . . . ?
N4 C15 C16 C17 -177.9(13) . . . . ?
N4 C15 C20 N5 0.3(15) . . . . ?
N4 C15 C20 C19 177.7(13) . . . . ?
N6 C24 C25 N7 -1.2(18) . . . . ?
N6 C24 C25 N8 175.5(11) . . . . ?
N6 C34 C35 N9 30.1(16) . . . . ?
N6 C34 C35 N10 -146.6(14) . . . . ?
N7 Fe2 O3 Fe3 120.3(6) . . . . ?
N7 C26 C27 C28 176.4(14) . . . . ?
N7 C26 C31 N8 1.0(15) . . . . ?
N7 C26 C31 C30 -176.7(13) . . . . ?
N9 Fe2 O3 Fe3 -154.5(5) . . . . ?
N9 C36 C37 C38 -177.6(12) . . . . ?
N9 C36 C41 N10 1.1(15) . . . . ?
N9 C36 C41 C40 177.3(12) . . . . ?
N11 C46 C47 N12 29.5(14) . . . . ?
N11 C46 C47 N13 -148.3(12) . . . . ?
N11 C56 C57 N14 4.1(17) . . . . ?
N11 C56 C57 N15 -179.0(11) . . . . ?
N12 Fe3 O3 Fe2 -156.2(5) . . . . ?
N12 C48 C49 C50 -179.5(11) . . . . ?
N12 C48 C53 N13 3.0(12) . . . . ?
N12 C48 C53 C52 179.8(12) . . . . ?
N14 Fe3 O3 Fe2 119.4(6) . . . . ?
N14 C58 C59 C60 174.0(13) . . . . ?
N14 C58 C63 N15 4.6(15) . . . . ?
N14 C58 C63 C62 -176.7(13) . . . . ?
N16 C67 C68 N17 -29.1(14) . . . . ?
N16 C67 C68 N18 156.2(10) . . . . ?
N16 C77 C78 N19 -16.0(19) . . . . ?
N16 C77 C78 N20 176.1(11) . . . . ?
N17 C69 C70 C71 -178.4(13) . . . . ?
N17 C69 C74 N18 -2.6(14) . . . . ?
N17 C69 C74 C73 -179.6(12) . . . . ?
N19 C79 C80 C81 -175.4(13) . . . . ?
N19 C79 C84 N20 -1.0(15) . . . . ?
N19 C79 C84 C83 177.3(13) . . . . ?
C2 N1 C3 C4 -101.7(12) . . . . ?
C2 N1 C13 C14 144.2(10) . . . . ?
C2 C1 C23 N6 -178.0(9) . . . . ?
C3 N1 C2 C1 83.3(11) . . . . ?
C3 N1 C13 C14 -91.7(12) . . . . ?
C4 N2 C5 C6 179.9(14) . . . . ?
C4 N2 C5 C10 0.5(15) . . . . ?
C4 N3 C10 C5 -2.2(15) . . . . ?
C4 N3 C10 C9 179.3(16) . . . . ?
C4 N3 C11 C12A 104(4) . . . . ?
C4 N3 C11 C12B 91.3(19) . . . . ?
C5 N2 C4 N3 -2.0(15) . . . . ?
C5 N2 C4 C3 -175.2(12) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C5 C10 N3 -178.5(12) . . . . ?
C6 C5 C10 C9 0(2) . . . . ?
C6 C7 C8 C9 -4(3) . . . . ?
C7 C8 C9 C10 5(2) . . . . ?
C8 C9 C10 N3 175.1(15) . . . . ?
C8 C9 C10 C5 -3(2) . . . . ?
C10 N3 C4 N2 2.7(16) . . . . ?
C10 N3 C4 C3 176.1(12) . . . . ?
C10 N3 C11 C12A -79(4) . . . . ?
C10 N3 C11 C12B -91.6(19) . . . . ?
C10 C5 C6 C7 1(2) . . . . ?
C11 N3 C4 N2 -179.8(13) . . . . ?
C11 N3 C4 C3 -6(2) . . . . ?
C11 N3 C10 C5 -179.8(12) . . . . ?
C11 N3 C10 C9 2(2) . . . . ?
C13 N1 C2 C1 -153.6(9) . . . . ?
C13 N1 C3 C4 133.3(11) . . . . ?
C14 N4 C15 C16 -178.4(13) . . . . ?
C14 N4 C15 C20 1.7(13) . . . . ?
C14 N5 C20 C15 -2.3(15) . . . . ?
C14 N5 C20 C19 -179.1(17) . . . . ?
C14 N5 C21 C22 80.2(16) . . . . ?
C15 N4 C14 N5 -3.4(14) . . . . ?
C15 N4 C14 C13 -179.3(10) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C15 C20 N5 -179.6(12) . . . . ?
C16 C15 C20 C19 -2(2) . . . . ?
C16 C17 C18 C19 -6(2) . . . . ?
C17 C18 C19 C20 5(2) . . . . ?
C18 C19 C20 N5 175.1(16) . . . . ?
C18 C19 C20 C15 -2(2) . . . . ?
C20 N5 C14 N4 3.7(15) . . . . ?
C20 N5 C14 C13 179.3(12) . . . . ?
C20 N5 C21 C22 -102.0(16) . . . . ?
C20 C15 C16 C17 2(2) . . . . ?
C21 N5 C14 N4 -178.2(11) . . . . ?
C21 N5 C14 C13 -2.6(19) . . . . ?
C21 N5 C20 C15 179.6(11) . . . . ?
C21 N5 C20 C19 3(3) . . . . ?
C23 N6 C24 C25 114.4(12) . . . . ?
C23 N6 C34 C35 -154.5(11) . . . . ?
C23 C1 C2 N1 -178.0(9) . . . . ?
C24 N6 C23 C1 -71.3(12) . . . . ?
C24 N6 C34 C35 79.8(14) . . . . ?
C25 N7 C26 C27 -178.1(14) . . . . ?
C25 N7 C26 C31 1.1(14) . . . . ?
C25 N8 C31 C26 -2.6(16) . . . . ?
C25 N8 C31 C30 174.7(16) . . . . ?
C25 N8 C32 C33 99.0(15) . . . . ?
C26 N7 C25 N8 -2.8(14) . . . . ?
C26 N7 C25 C24 174.3(12) . . . . ?
C26 C27 C28 C29 4(2) . . . . ?
C27 C26 C31 N8 -179.7(13) . . . . ?
C27 C26 C31 C30 3(2) . . . . ?
C27 C28 C29 C30 -5(2) . . . . ?
C28 C29 C30 C31 4(2) . . . . ?
C29 C30 C31 N8 179.8(15) . . . . ?
C29 C30 C31 C26 -3(2) . . . . ?
C31 N8 C25 N7 3.4(15) . . . . ?
C31 N8 C25 C24 -173.7(13) . . . . ?
C31 N8 C32 C33 -79.2(18) . . . . ?
C31 C26 C27 C28 -3(2) . . . . ?
C32 N8 C25 N7 -175.1(11) . . . . ?
C32 N8 C25 C24 8(2) . . . . ?
C32 N8 C31 C26 175.8(13) . . . . ?
C32 N8 C31 C30 -7(3) . . . . ?
C34 N6 C23 C1 161.0(10) . . . . ?
C34 N6 C24 C25 -118.7(13) . . . . ?
C35 N9 C36 C37 175.2(12) . . . . ?
C35 N9 C36 C41 -0.2(14) . . . . ?
C35 N10 C41 C36 -1.6(15) . . . . ?
C35 N10 C41 C40 -177.6(13) . . . . ?
C35 N10 C42A C43A 160(7) . . . . ?
C35 N10 C42B C43B -76(3) . . . . ?
C36 N9 C35 N10 -0.9(14) . . . . ?
C36 N9 C35 C34 -178.2(11) . . . . ?
C36 C37 C38 C39 0.7(19) . . . . ?
C37 C36 C41 N10 -174.8(11) . . . . ?
C37 C36 C41 C40 1(2) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C38 C39 C40 C41 -4(2) . . . . ?
C39 C40 C41 N10 177.1(13) . . . . ?
C39 C40 C41 C36 2(2) . . . . ?
C41 N10 C35 N9 1.5(15) . . . . ?
C41 N10 C35 C34 178.3(14) . . . . ?
C41 N10 C42A C43A -3(13) . . . . ?
C41 N10 C42B C43B 99(3) . . . . ?
C41 C36 C37 C38 -2.7(18) . . . . ?
C42A N10 C35 N9 -163(6) . . . . ?
C42A N10 C35 C34 14(7) . . . . ?
C42A N10 C41 C36 166(5) . . . . ?
C42A N10 C41 C40 -10(6) . . . . ?
C42A N10 C42B C43B 148(16) . . . . ?
C42B N10 C35 N9 177.8(15) . . . . ?
C42B N10 C35 C34 -5(2) . . . . ?
C42B N10 C41 C36 -177.3(17) . . . . ?
C42B N10 C41 C40 7(3) . . . . ?
C42B N10 C42A C43A -144(23) . . . . ?
C45 N11 C46 C47 -153.5(9) . . . . ?
C45 N11 C56 C57 110.0(12) . . . . ?
C45 C44 C66 N16 -176.8(9) . . . . ?
C46 N11 C45 C44 160.8(10) . . . . ?
C46 N11 C56 C57 -120.7(12) . . . . ?
C47 N12 C48 C49 178.1(12) . . . . ?
C47 N12 C48 C53 -2.2(13) . . . . ?
C47 N13 C53 C48 -2.6(12) . . . . ?
C47 N13 C53 C52 -179.2(14) . . . . ?
C47 N13 C54 C55A -74(4) . . . . ?
C47 N13 C54 C55B -106.4(17) . . . . ?
C48 N12 C47 N13 0.3(14) . . . . ?
C48 N12 C47 C46 -177.7(9) . . . . ?
C48 C49 C50 C51 -1.7(18) . . . . ?
C49 C48 C53 N13 -177.3(11) . . . . ?
C49 C48 C53 C52 0(2) . . . . ?
C49 C50 C51 C52 2(2) . . . . ?
C50 C51 C52 C53 -2(2) . . . . ?
C51 C52 C53 N13 176.7(12) . . . . ?
C51 C52 C53 C48 1(2) . . . . ?
C53 N13 C47 N12 1.5(15) . . . . ?
C53 N13 C47 C46 179.2(11) . . . . ?
C53 N13 C54 C55A 108(4) . . . . ?
C53 N13 C54 C55B 75.0(18) . . . . ?
C53 C48 C49 C50 0.8(17) . . . . ?
C54 N13 C47 N12 -177.3(11) . . . . ?
C54 N13 C47 C46 0(2) . . . . ?
C54 N13 C53 C48 176.3(11) . . . . ?
C54 N13 C53 C52 0(2) . . . . ?
C56 N11 C45 C44 -72.8(11) . . . . ?
C56 N11 C46 C47 80.6(11) . . . . ?
C57 N14 C58 C59 -171.0(14) . . . . ?
C57 N14 C58 C63 -3.4(14) . . . . ?
C57 N15 C63 C58 -3.8(14) . . . . ?
C57 N15 C63 C62 177.6(14) . . . . ?
C57 N15 C64 C65 94.0(17) . . . . ?
C58 N14 C57 N15 0.8(14) . . . . ?
C58 N14 C57 C56 178.0(12) . . . . ?
C58 C59 C60 C61 -2(2) . . . . ?
C59 C58 C63 N15 173.7(12) . . . . ?
C59 C58 C63 C62 -8(2) . . . . ?
C59 C60 C61 C62 -4(2) . . . . ?
C60 C61 C62 C63 3(2) . . . . ?
C61 C62 C63 N15 -179.2(15) . . . . ?
C61 C62 C63 C58 2(2) . . . . ?
C63 N15 C57 N14 2.0(15) . . . . ?
C63 N15 C57 C56 -175.2(12) . . . . ?
C63 N15 C64 C65 -79.8(17) . . . . ?
C63 C58 C59 C60 7(2) . . . . ?
C64 N15 C57 N14 -172.9(11) . . . . ?
C64 N15 C57 C56 10(2) . . . . ?
C64 N15 C63 C58 170.9(12) . . . . ?
C64 N15 C63 C62 -8(2) . . . . ?
C66 N16 C67 C68 149.0(10) . . . . ?
C66 N16 C77 C78 -103.1(12) . . . . ?
C66 C44 C45 N11 -175.6(9) . . . . ?
C67 N16 C66 C44 -151.4(9) . . . . ?
C67 N16 C77 C78 129.5(11) . . . . ?
C68 N17 C69 C70 -174.2(14) . . . . ?
C68 N17 C69 C74 4.4(13) . . . . ?
C68 N18 C74 C69 -0.2(13) . . . . ?
C68 N18 C74 C73 176.3(14) . . . . ?
C68 N18 C75 C76 74.8(15) . . . . ?
C69 N17 C68 N18 -4.7(13) . . . . ?
C69 N17 C68 C67 179.9(10) . . . . ?
C69 C70 C71 C72 -4(2) . . . . ?
C70 C69 C74 N18 176.2(12) . . . . ?
C70 C69 C74 C73 -1(2) . . . . ?
C70 C71 C72 C73 3(2) . . . . ?
C71 C72 C73 C74 0(2) . . . . ?
C72 C73 C74 N18 -176.7(14) . . . . ?
C72 C73 C74 C69 -1(2) . . . . ?
C74 N18 C68 N17 3.1(13) . . . . ?
C74 N18 C68 C67 178.2(11) . . . . ?
C74 N18 C75 C76 -99.8(15) . . . . ?
C74 C69 C70 C71 3(2) . . . . ?
C75 N18 C68 N17 -172.3(10) . . . . ?
C75 N18 C68 C67 2.8(17) . . . . ?
C75 N18 C74 C69 175.2(10) . . . . ?
C75 N18 C74 C73 -8(2) . . . . ?
C77 N16 C66 C44 84.1(11) . . . . ?
C77 N16 C67 C68 -84.2(11) . . . . ?
C78 N19 C79 C80 178.9(14) . . . . ?
C78 N19 C79 C84 2.0(15) . . . . ?
C78 N20 C84 C79 -0.2(15) . . . . ?
C78 N20 C84 C83 -178.2(17) . . . . ?
C78 N20 C85 C86 84.6(18) . . . . ?
C79 N19 C78 N20 -2.1(15) . . . . ?
C79 N19 C78 C77 -170.9(13) . . . . ?
C79 C80 C81 C82 -1(2) . . . . ?
C80 C79 C84 N20 -178.2(12) . . . . ?
C80 C79 C84 C83 0(2) . . . . ?
C80 C81 C82 C83 -1(2) . . . . ?
C81 C82 C83 C84 2(2) . . . . ?
C82 C83 C84 N20 176.0(15) . . . . ?
C82 C83 C84 C79 -2(2) . . . . ?
C84 N20 C78 N19 1.5(15) . . . . ?
C84 N20 C78 C77 171.5(12) . . . . ?
C84 N20 C85 C86 -94.1(17) . . . . ?
C84 C79 C80 C81 1(2) . . . . ?
C85 N20 C78 N19 -177.4(13) . . . . ?
C85 N20 C78 C77 -7(2) . . . . ?
C85 N20 C84 C79 178.8(13) . . . . ?
C85 N20 C84 C83 1(3) . . . . ?
F14 F16B B4 F13 -101.5(14) . . . . ?
F14 F16B B4 F15A 88(5) . . . . ?
F14 F16B B4 F15B 102.1(17) . . . . ?
F14 F16B B4 F16A 158.1(17) . . . . ?
F16B F14 B4 F13 106.2(15) . . . . ?
F16B F14 B4 F15A -156.2(18) . . . . ?
F16B F14 B4 F15B -108.2(18) . . . . ?
F16B F14 B4 F16A -23.4(19) . . . . ?
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 0.000 0.000 0.000 611.2 173.8 ?
2 0.254 0.496 0.752 41.2 4.7 ?
3 0.746 0.504 0.248 41.2 4.4 ?
