#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:44:15 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304769 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720547.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_7720547
loop_
_publ_author_name
'Chakraborty, Anuj Baran'
'Hazra, Rajib'
'Mukherjee, Srimayee'
'Majumdar, Amit'
_publ_section_title
;
 Electronic effects of substituents on the catalytic conversion of
 thiolates to alcohols by carboxylate bridged nonheme binuclear Fe(II) and
 Co(II) complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1335
_journal_page_last               1348
_journal_paper_doi               10.1039/d5dt02420j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C86 H75 F2 Fe2 N11 O3, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C88 H78 B2 F10 Fe2 N12 O3'
_chemical_formula_weight         1674.94
_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   geom
_audit_creation_date             2025-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-09-16 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.180(2)
_cell_angle_beta                 106.103(2)
_cell_angle_gamma                91.798(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2379(6)
_cell_length_b                   15.3665(6)
_cell_length_c                   21.6986(9)
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.31
_cell_volume                     4553.5(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            125731
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.690
_diffrn_reflns_theta_min         1.952
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.7395
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1372 before and 0.0837 after correction.
The Ratio of minimum to maximum transmission is 0.9333.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         17264
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0627
_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)+(0.0849P)²+5.6185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13415
_reflns_number_total             17264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02420j2.cif
_cod_data_source_block           mo_am060625a_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7720547
_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   0.926
_shelx_estimated_absorpt_t_min   0.912
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F8-B2 \\sim F7-B2 \\sim F10B-B2 \\sim F10A-B2 \\sim F9A-B2 \\sim F9B-B2
 with sigma of 0.02
 C72B-C71 \\sim C73B-C72B \\sim C74B-C73B \\sim C75B-C74B \\sim C76B-C75B \\sim
C76B-C71 \\sim C72A-
 C71 \\sim C73A-C72A \\sim C74A-C73A \\sim C75A-C74A \\sim C76A-C75A \\sim
C76A-C71
 with sigma of 0.02
 N12B-C88 \\sim N12A-C88
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C71) = Uanis(C72A) = Uanis(C73A) = Uanis(C74A) = Uanis(C75A) =
Uanis(C76A) = Uanis(C72B) = Uanis(C73B) = Uanis(C74B) = Uanis(C75B) =
Uanis(C76B)
Uanis(F7) = Uanis(F9A) = Uanis(F9B) = Uanis(F10A) = Uanis(F10B)
Uanis(N12A) = Uanis(N12B)
Uanis(C88) = Uanis(N12A) = Uanis(N12B)
4. Others
 Sof(C72B)=Sof(H72B)=Sof(C73B)=Sof(H73B)=Sof(C74B)=Sof(H74B)=Sof(C75B)=
 Sof(H75B)=Sof(C76B)=Sof(H76B)=Sof(F9B)=Sof(F10B)=Sof(N12B)=1-FVAR(1)
 Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=
 Sof(H75A)=Sof(C76A)=Sof(H76A)=Sof(F9A)=Sof(F10A)=Sof(N12A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C26(H26A,H26B), C43(H43A,H43B), C44(H44A,H44B),
 C61(H61A,H61B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C72A(H72A),
 C72B(H72B), C73A(H73A), C73B(H73B), C74A(H74A), C74B(H74B), C75A(H75A),
 C75B(H75B), C76A(H76A), C76B(H76B), C81(H81), C82(H82), C83(H83)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C25(H25A,H25B,H25C), C42(H42A,H42B,H42C), C60(H60A,H60B,
 H60C), C77(H77A,H77B,H77C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C)
;
_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 0.28131(3) 0.72764(3) 0.79283(2) 0.02241(12) Uani 1 1 d . . . . .
Fe2 Fe 0.49559(3) 0.76566(3) 0.74451(2) 0.02657(12) Uani 1 1 d . . . . .
F1 F 0.48646(19) 0.57752(16) 0.94836(13) 0.0744(9) Uani 1 1 d . . . . .
F2 F 0.63272(16) 0.85684(13) 0.95750(10) 0.0484(5) Uani 1 1 d . . . . .
O1 O 0.36619(15) 0.70053(13) 0.73114(10) 0.0261(5) Uani 1 1 d . . . . .
O2 O 0.40448(16) 0.71415(15) 0.87239(10) 0.0330(5) Uani 1 1 d . . . . .
O3 O 0.53566(16) 0.75958(14) 0.84223(10) 0.0327(5) Uani 1 1 d . . . . .
N1 N 0.24794(18) 0.58171(16) 0.78841(12) 0.0245(5) Uani 1 1 d . . . . .
N2 N 0.14952(18) 0.71692(16) 0.71359(12) 0.0251(5) Uani 1 1 d . . . . .
N3 N 0.07008(18) 0.62355(16) 0.63584(12) 0.0261(6) Uani 1 1 d . . . . .
N4 N 0.20277(18) 0.71106(16) 0.86471(12) 0.0262(6) Uani 1 1 d . . . . .
N5 N 0.15414(19) 0.62031(17) 0.92709(12) 0.0283(6) Uani 1 1 d . . . . .
N6 N 0.43964(18) 0.79255(16) 0.63673(12) 0.0260(6) Uani 1 1 d . . . . .
N7 N 0.56619(19) 0.88759(17) 0.73496(12) 0.0289(6) Uani 1 1 d . . . . .
N8 N 0.5735(2) 1.00107(17) 0.67680(13) 0.0323(6) Uani 1 1 d . . . . .
N9 N 0.56417(19) 0.66712(17) 0.70291(13) 0.0295(6) Uani 1 1 d . . . . .
N10 N 0.57160(18) 0.60490(17) 0.61151(13) 0.0288(6) Uani 1 1 d . . . . .
N11 N 0.3319(2) 0.86142(18) 0.78963(14) 0.0352(6) Uani 1 1 d . . . . .
C1 C 0.3388(2) 0.63716(19) 0.68346(14) 0.0239(6) Uani 1 1 d . . . . .
C2 C 0.3173(2) 0.5527(2) 0.69761(15) 0.0265(7) Uani 1 1 d . . . . .
C3 C 0.2865(2) 0.4887(2) 0.64810(15) 0.0277(7) Uani 1 1 d . . . . .
H3 H 0.271190 0.431303 0.658105 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2777(2) 0.5068(2) 0.58428(15) 0.0303(7) Uani 1 1 d . . . . .
C5 C 0.2394(3) 0.4376(2) 0.53080(17) 0.0404(8) Uani 1 1 d . . . . .
H5A H 0.281777 0.387788 0.538309 0.061 Uiso 1 1 calc GR . . . .
H5B H 0.238905 0.461798 0.489578 0.061 Uiso 1 1 calc GR . . . .
H5C H 0.172713 0.418398 0.529905 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.2998(2) 0.5920(2) 0.57143(15) 0.0297(7) Uani 1 1 d . . . . .
H6 H 0.294326 0.605901 0.528310 0.036 Uiso 1 1 calc R . . . .
C7 C 0.3298(2) 0.6577(2) 0.61988(15) 0.0281(7) Uani 1 1 d . . . . .
C8 C 0.3225(2) 0.5328(2) 0.76596(15) 0.0276(7) Uani 1 1 d . . . . .
H8A H 0.310640 0.469459 0.768736 0.033 Uiso 1 1 calc R . . . .
H8B H 0.388671 0.549363 0.794137 0.033 Uiso 1 1 calc R . . . .
C9 C 0.1479(2) 0.5632(2) 0.74465(15) 0.0273(7) Uani 1 1 d . . . . .
H9A H 0.099803 0.560171 0.769953 0.033 Uiso 1 1 calc R . . . .
H9B H 0.145186 0.506363 0.721049 0.033 Uiso 1 1 calc R . . . .
C10 C 0.1229(2) 0.63430(19) 0.69795(14) 0.0253(6) Uani 1 1 d . . . . .
C11 C 0.1116(2) 0.76244(19) 0.65891(14) 0.0240(6) Uani 1 1 d . . . . .
C12 C 0.1242(2) 0.85819(19) 0.65922(15) 0.0269(7) Uani 1 1 d . . . . .
C13 C 0.1154(2) 0.9100(2) 0.71133(16) 0.0327(7) Uani 1 1 d . . . . .
H13 H 0.098484 0.883721 0.745947 0.039 Uiso 1 1 calc R . . . .
C14 C 0.1310(3) 0.9992(2) 0.71289(19) 0.0465(9) Uani 1 1 d . . . . .
H14 H 0.125081 1.033942 0.748679 0.056 Uiso 1 1 calc R . . . .
C15 C 0.1552(3) 1.0384(2) 0.66300(19) 0.0479(10) Uani 1 1 d . . . . .
H15 H 0.166447 1.099782 0.664608 0.057 Uiso 1 1 calc R . . . .
C16 C 0.1631(3) 0.9883(2) 0.61061(19) 0.0423(9) Uani 1 1 d . . . . .
H16 H 0.179724 1.015393 0.576185 0.051 Uiso 1 1 calc R . . . .
C17 C 0.1469(2) 0.8983(2) 0.60806(16) 0.0315(7) Uani 1 1 d . . . . .
H17 H 0.151311 0.864147 0.571610 0.038 Uiso 1 1 calc R . . . .
C18 C 0.0622(2) 0.7051(2) 0.60991(15) 0.0265(7) Uani 1 1 d . . . . .
C19 C 0.0117(2) 0.7178(2) 0.54153(15) 0.0300(7) Uani 1 1 d . . . . .
C20 C -0.0703(3) 0.7681(2) 0.52505(16) 0.0361(8) Uani 1 1 d . . . . .
H20 H -0.095328 0.793368 0.557556 0.043 Uiso 1 1 calc R . . . .
C21 C -0.1156(3) 0.7811(2) 0.46066(17) 0.0441(9) Uani 1 1 d . . . . .
H21 H -0.171435 0.815638 0.449224 0.053 Uiso 1 1 calc R . . . .
C22 C -0.0797(3) 0.7442(2) 0.41350(17) 0.0455(9) Uani 1 1 d . . . . .
H22 H -0.111208 0.752968 0.369624 0.055 Uiso 1 1 calc R . . . .
C23 C 0.0017(3) 0.6947(3) 0.42958(17) 0.0438(9) Uani 1 1 d . . . . .
H23 H 0.026410 0.669383 0.396920 0.053 Uiso 1 1 calc R . . . .
C24 C 0.0477(3) 0.6819(2) 0.49383(16) 0.0379(8) Uani 1 1 d . . . . .
H24 H 0.104188 0.648128 0.504987 0.046 Uiso 1 1 calc R . . . .
C25 C 0.0238(3) 0.5413(2) 0.60351(16) 0.0357(8) Uani 1 1 d . . . . .
H25A H 0.074540 0.501149 0.600164 0.054 Uiso 1 1 calc GR . . . .
H25B H -0.017118 0.552471 0.560406 0.054 Uiso 1 1 calc GR . . . .
H25C H -0.016803 0.515250 0.628346 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.2509(2) 0.55949(19) 0.85462(14) 0.0274(7) Uani 1 1 d . . . . .
H26A H 0.319555 0.556014 0.880947 0.033 Uiso 1 1 calc R . . . .
H26B H 0.216589 0.502349 0.854216 0.033 Uiso 1 1 calc R . . . .
C27 C 0.2017(2) 0.6293(2) 0.88187(14) 0.0262(7) Uani 1 1 d . . . . .
C28 C 0.1532(2) 0.7573(2) 0.90052(14) 0.0269(7) Uani 1 1 d . . . . .
C29 C 0.1391(3) 0.8513(2) 0.89383(15) 0.0313(7) Uani 1 1 d . . . . .
C30 C 0.2193(3) 0.9081(2) 0.89844(19) 0.0451(9) Uani 1 1 d . . . . .
H30 H 0.283062 0.886216 0.906893 0.054 Uiso 1 1 calc R . . . .
C31 C 0.2062(4) 0.9958(2) 0.8908(2) 0.0568(12) Uani 1 1 d . . . . .
H31 H 0.261387 1.033889 0.893945 0.068 Uiso 1 1 calc R . . . .
C32 C 0.1151(4) 1.0292(3) 0.8786(2) 0.0574(12) Uani 1 1 d . . . . .
H32 H 0.106897 1.089849 0.873271 0.069 Uiso 1 1 calc R . . . .
C33 C 0.0357(4) 0.9738(3) 0.8744(2) 0.0560(11) Uani 1 1 d . . . . .
H33 H -0.027644 0.996418 0.866156 0.067 Uiso 1 1 calc R . . . .
C34 C 0.0471(3) 0.8846(2) 0.88193(18) 0.0434(9) Uani 1 1 d . . . . .
H34 H -0.008297 0.846810 0.878909 0.052 Uiso 1 1 calc R . . . .
C35 C 0.1223(2) 0.7018(2) 0.93979(15) 0.0294(7) Uani 1 1 d . . . . .
C36 C 0.0737(2) 0.7195(2) 0.99060(15) 0.0314(7) Uani 1 1 d . . . . .
C37 C 0.1120(3) 0.7855(2) 1.03719(16) 0.0362(8) Uani 1 1 d . . . . .
H37 H 0.167702 0.819805 1.035133 0.043 Uiso 1 1 calc R . . . .
C38 C 0.0698(3) 0.8019(2) 1.08668(17) 0.0423(9) Uani 1 1 d . . . . .
H38 H 0.096762 0.847052 1.118369 0.051 Uiso 1 1 calc R . . . .
C39 C -0.0114(3) 0.7526(2) 1.08998(18) 0.0435(9) Uani 1 1 d . . . . .
H39 H -0.039495 0.763200 1.124346 0.052 Uiso 1 1 calc R . . . .
C40 C -0.0515(3) 0.6883(2) 1.04355(19) 0.0409(9) Uani 1 1 d . . . . .
H40 H -0.108062 0.655388 1.045538 0.049 Uiso 1 1 calc R . . . .
C41 C -0.0100(3) 0.6710(2) 0.99365(17) 0.0362(8) Uani 1 1 d . . . . .
H41 H -0.038310 0.626488 0.961698 0.043 Uiso 1 1 calc R . . . .
C42 C 0.1396(3) 0.5388(2) 0.95674(17) 0.0355(8) Uani 1 1 d . . . . .
H42A H 0.079741 0.507780 0.930696 0.053 Uiso 1 1 calc GR . . . .
H42B H 0.133679 0.551858 1.000034 0.053 Uiso 1 1 calc GR . . . .
H42C H 0.195666 0.502339 0.959338 0.053 Uiso 1 1 calc GR . . . .
C43 C 0.3410(2) 0.7516(2) 0.60508(15) 0.0288(7) Uani 1 1 d . . . . .
H43A H 0.327526 0.755559 0.558016 0.035 Uiso 1 1 calc R . . . .
H43B H 0.291393 0.785112 0.618779 0.035 Uiso 1 1 calc R . . . .
C44 C 0.4374(2) 0.8874(2) 0.63080(16) 0.0295(7) Uani 1 1 d . . . . .
H44A H 0.376784 0.909651 0.638282 0.035 Uiso 1 1 calc R . . . .
H44B H 0.439836 0.902701 0.587339 0.035 Uiso 1 1 calc R . . . .
C45 C 0.5255(2) 0.9259(2) 0.68065(16) 0.0307(7) Uani 1 1 d . . . . .
C46 C 0.6461(2) 0.9418(2) 0.76790(15) 0.0288(7) Uani 1 1 d . . . . .
C47 C 0.7136(2) 0.9205(2) 0.82980(15) 0.0307(7) Uani 1 1 d . . . . .
C48 C 0.7432(2) 0.8352(2) 0.83966(16) 0.0325(7) Uani 1 1 d . . . . .
H48 H 0.718873 0.791060 0.806697 0.039 Uiso 1 1 calc R . . . .
C49 C 0.8081(2) 0.8144(2) 0.89737(18) 0.0394(8) Uani 1 1 d . . . . .
H49 H 0.827326 0.756066 0.904045 0.047 Uiso 1 1 calc R . . . .
C50 C 0.8447(3) 0.8789(2) 0.94511(18) 0.0426(9) Uani 1 1 d . . . . .
H50 H 0.889465 0.864848 0.984471 0.051 Uiso 1 1 calc R . . . .
C51 C 0.8164(3) 0.9635(2) 0.93566(17) 0.0428(9) Uani 1 1 d . . . . .
H51 H 0.841773 1.007583 0.968484 0.051 Uiso 1 1 calc R . . . .
C52 C 0.7509(3) 0.9843(2) 0.87828(17) 0.0366(8) Uani 1 1 d . . . . .
H52 H 0.731400 1.042687 0.872130 0.044 Uiso 1 1 calc R . . . .
C53 C 0.6510(2) 1.0124(2) 0.73225(16) 0.0323(7) Uani 1 1 d . . . . .
C54 C 0.7230(3) 1.0869(2) 0.74110(16) 0.0361(8) Uani 1 1 d . . . . .
C55 C 0.8158(3) 1.0732(3) 0.73595(18) 0.0433(9) Uani 1 1 d . . . . .
H55 H 0.834874 1.015730 0.729254 0.052 Uiso 1 1 calc R . . . .
C56 C 0.8816(3) 1.1437(3) 0.74058(19) 0.0525(11) Uani 1 1 d . . . . .
H56 H 0.945612 1.134175 0.737207 0.063 Uiso 1 1 calc R . . . .
C57 C 0.8541(3) 1.2270(3) 0.7500(2) 0.0577(12) Uani 1 1 d . . . . .
H57 H 0.898478 1.275295 0.752190 0.069 Uiso 1 1 calc R . . . .
C58 C 0.7630(3) 1.2399(3) 0.7562(2) 0.0645(13) Uani 1 1 d . . . . .
H58 H 0.744653 1.297437 0.763541 0.077 Uiso 1 1 calc R . . . .
C59 C 0.6968(3) 1.1709(3) 0.7521(2) 0.0537(11) Uani 1 1 d . . . . .
H59 H 0.633583 1.180972 0.756759 0.064 Uiso 1 1 calc R . . . .
C60 C 0.5540(3) 1.0572(2) 0.62159(17) 0.0434(9) Uani 1 1 d . . . . .
H60A H 0.614608 1.068237 0.609579 0.065 Uiso 1 1 calc GR . . . .
H60B H 0.529580 1.112585 0.633171 0.065 Uiso 1 1 calc GR . . . .
H60C H 0.504825 1.027998 0.585224 0.065 Uiso 1 1 calc GR . . . .
C61 C 0.5147(2) 0.7584(2) 0.60832(16) 0.0297(7) Uani 1 1 d . . . . .
H61A H 0.569308 0.802264 0.614290 0.036 Uiso 1 1 calc R . . . .
H61B H 0.486172 0.745342 0.561697 0.036 Uiso 1 1 calc R . . . .
C62 C 0.5515(2) 0.6773(2) 0.64086(15) 0.0271(7) Uani 1 1 d . . . . .
C63 C 0.5919(2) 0.5814(2) 0.71344(16) 0.0296(7) Uani 1 1 d . . . . .
C64 C 0.6115(2) 0.5430(2) 0.77674(16) 0.0329(7) Uani 1 1 d . . . . .
C65 C 0.6631(3) 0.5904(2) 0.83280(18) 0.0434(9) Uani 1 1 d . . . . .
H65 H 0.683978 0.649135 0.830325 0.052 Uiso 1 1 calc R . . . .
C66 C 0.6843(3) 0.5533(3) 0.8915(2) 0.0581(12) Uani 1 1 d . . . . .
H66 H 0.720161 0.586324 0.928977 0.070 Uiso 1 1 calc R . . . .
C67 C 0.6535(4) 0.4680(3) 0.8961(2) 0.0704(15) Uani 1 1 d . . . . .
H67 H 0.667315 0.442474 0.936702 0.084 Uiso 1 1 calc R . . . .
C68 C 0.6024(4) 0.4206(3) 0.8409(2) 0.0742(16) Uani 1 1 d . . . . .
H68 H 0.581362 0.361892 0.843426 0.089 Uiso 1 1 calc R . . . .
C69 C 0.5818(3) 0.4581(3) 0.78217(18) 0.0510(10) Uani 1 1 d . . . . .
H69 H 0.546466 0.424735 0.744698 0.061 Uiso 1 1 calc R . . . .
C70 C 0.5972(2) 0.5428(2) 0.65700(16) 0.0322(7) Uani 1 1 d . . . . .
C71 C 0.6219(3) 0.4551(3) 0.63827(19) 0.0510(6) Uani 1 1 d D . . . .
C72A C 0.7289(8) 0.4532(7) 0.6498(6) 0.0510(6) Uani 0.373(4) 1 d D . P A 1
H72A H 0.770882 0.502212 0.668546 0.061 Uiso 0.373(4) 1 calc R . P A 1
C72B C 0.7088(6) 0.4311(4) 0.6303(3) 0.0510(6) Uani 0.627(4) 1 d D . P A 2
H72B H 0.762557 0.472356 0.640193 0.061 Uiso 0.627(4) 1 calc R . P A 2
C73A C 0.7656(10) 0.3757(6) 0.6319(5) 0.0510(6) Uani 0.373(4) 1 d D . P A 1
H73A H 0.834149 0.370981 0.639230 0.061 Uiso 0.373(4) 1 calc R . P A 1
C73B C 0.7211(6) 0.3469(5) 0.6079(3) 0.0510(6) Uani 0.627(4) 1 d D . P A 2
H73B H 0.783287 0.330823 0.604253 0.061 Uiso 0.627(4) 1 calc R . P A 2
C74A C 0.7015(9) 0.3048(8) 0.6032(5) 0.0510(6) Uani 0.373(4) 1 d D . P A 1
H74A H 0.727048 0.253651 0.589189 0.061 Uiso 0.373(4) 1 calc R . P A 1
C74B C 0.6427(6) 0.2872(4) 0.5911(3) 0.0510(6) Uani 0.627(4) 1 d D . P A 2
H74B H 0.651398 0.231113 0.574058 0.061 Uiso 0.627(4) 1 calc R . P A 2
C75A C 0.6023(10) 0.3084(7) 0.5950(5) 0.0510(6) Uani 0.373(4) 1 d D . P A 1
H75A H 0.559968 0.259071 0.577708 0.061 Uiso 0.373(4) 1 calc R . P A 1
C75B C 0.5517(6) 0.3062(4) 0.5984(3) 0.0510(6) Uani 0.627(4) 1 d D . P A 2
H75B H 0.499085 0.263688 0.587976 0.061 Uiso 0.627(4) 1 calc R . P A 2
C76A C 0.5653(9) 0.3843(6) 0.6122(6) 0.0510(6) Uani 0.373(4) 1 d D . P A 1
H76A H 0.496616 0.386697 0.605398 0.061 Uiso 0.373(4) 1 calc R . P A 1
C76B C 0.5400(6) 0.3910(4) 0.6218(3) 0.0510(6) Uani 0.627(4) 1 d D . P A 2
H76B H 0.478363 0.406445 0.626855 0.061 Uiso 0.627(4) 1 calc R . P A 2
C77 C 0.5647(3) 0.5950(2) 0.54318(17) 0.0386(8) Uani 1 1 d . . . . .
H77A H 0.495716 0.590152 0.518302 0.058 Uiso 1 1 calc GR . . . .
H77B H 0.597350 0.542342 0.535085 0.058 Uiso 1 1 calc GR . . . .
H77C H 0.596482 0.645996 0.530298 0.058 Uiso 1 1 calc GR . . . .
C78 C 0.4939(2) 0.7320(2) 0.88197(15) 0.0291(7) Uani 1 1 d . . . . .
C79 C 0.5582(2) 0.7177(2) 0.94842(16) 0.0358(8) Uani 1 1 d . . . . .
C80 C 0.5519(3) 0.6409(3) 0.97943(19) 0.0504(10) Uani 1 1 d . . . . .
C81 C 0.6111(4) 0.6245(3) 1.0393(2) 0.0715(15) Uani 1 1 d . . . . .
H81 H 0.604452 0.571034 1.058606 0.086 Uiso 1 1 calc R . . . .
C82 C 0.6800(4) 0.6875(3) 1.0703(2) 0.0725(15) Uani 1 1 d . . . . .
H82 H 0.722606 0.676930 1.111257 0.087 Uiso 1 1 calc R . . . .
C83 C 0.6887(3) 0.7657(3) 1.0433(2) 0.0605(12) Uani 1 1 d . . . . .
H83 H 0.735762 0.809555 1.065576 0.073 Uiso 1 1 calc R . . . .
C84 C 0.6274(3) 0.7793(2) 0.98306(17) 0.0398(8) Uani 1 1 d . . . . .
C85 C 0.3650(3) 0.9296(3) 0.7904(2) 0.0478(9) Uani 1 1 d . . . . .
C86 C 0.4070(5) 1.0185(3) 0.7921(3) 0.0879(18) Uani 1 1 d . . . . .
H86A H 0.425461 1.027240 0.752360 0.132 Uiso 1 1 calc GR . . . .
H86B H 0.465152 1.026985 0.828952 0.132 Uiso 1 1 calc GR . . . .
H86C H 0.358502 1.060678 0.795941 0.132 Uiso 1 1 calc GR . . . .
F3 F 0.96383(19) 0.6470(2) 0.27879(11) 0.0730(8) Uani 1 1 d . . . . .
F4 F 0.79955(19) 0.65436(18) 0.24821(14) 0.0744(8) Uani 1 1 d . . . . .
F5 F 0.8927(2) 0.76127(16) 0.22286(14) 0.0747(8) Uani 1 1 d . . . . .
F6 F 0.88247(19) 0.62769(16) 0.17493(10) 0.0606(7) Uani 1 1 d . . . . .
B1 B 0.8841(3) 0.6743(3) 0.2316(2) 0.0476(11) Uani 1 1 d . . . . .
F7 F 0.6923(2) 0.90635(19) 0.47248(15) 0.0810(6) Uani 1 1 d D . . . .
F8 F 0.5629(2) 0.8835(2) 0.51118(15) 0.0925(11) Uani 1 1 d D . . . .
F9A F 0.7283(6) 0.8553(6) 0.5689(4) 0.0810(6) Uani 0.373(4) 1 d D . P A 1
F9B F 0.6964(4) 0.8985(3) 0.5821(2) 0.0810(6) Uani 0.627(4) 1 d D . P A 2
F10A F 0.6358(7) 0.7768(5) 0.4855(5) 0.0810(6) Uani 0.373(4) 1 d D . P A 1
F10B F 0.6780(4) 0.7787(3) 0.5215(3) 0.0810(6) Uani 0.627(4) 1 d D . P A 2
B2 B 0.6554(3) 0.8624(3) 0.5152(2) 0.0523(12) Uani 1 1 d D . . . .
N12A N 0.2561(12) 0.8935(9) 0.4791(7) 0.0753(13) Uani 0.373(4) 1 d D . P A 1
N12B N 0.2384(7) 0.8688(5) 0.4660(4) 0.0753(13) Uani 0.627(4) 1 d D . P A 2
C87 C 0.1083(4) 0.9771(4) 0.4217(3) 0.0929(19) Uani 1 1 d . . . . .
H87A H 0.060658 0.951742 0.383024 0.139 Uiso 1 1 calc GR . . . .
H87B H 0.138543 1.030721 0.411352 0.139 Uiso 1 1 calc GR . . . .
H87C H 0.075106 0.990580 0.454693 0.139 Uiso 1 1 calc GR . . . .
C88 C 0.1821(5) 0.9163(3) 0.4453(2) 0.0753(13) Uani 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 89.80(9) . . ?
O1 Fe1 N1 86.26(8) . . ?
O1 Fe1 N2 90.91(9) . . ?
O1 Fe1 N4 160.80(9) . . ?
O1 Fe1 N11 84.48(10) . . ?
O2 Fe1 N1 89.92(9) . . ?
O2 Fe1 N2 169.64(9) . . ?
O2 Fe1 N4 82.54(9) . . ?
O2 Fe1 N11 87.97(10) . . ?
N2 Fe1 N1 79.82(9) . . ?
N2 Fe1 N4 93.55(10) . . ?
N2 Fe1 N11 102.39(10) . . ?
N4 Fe1 N1 76.19(9) . . ?
N11 Fe1 N1 170.51(10) . . ?
N11 Fe1 N4 112.66(10) . . ?
O1 Fe2 O3 94.90(8) . . ?
O1 Fe2 N6 85.21(8) . . ?
O1 Fe2 N7 145.21(9) . . ?
O1 Fe2 N9 96.87(9) . . ?
O3 Fe2 N6 171.13(9) . . ?
O3 Fe2 N7 100.28(9) . . ?
O3 Fe2 N9 110.12(10) . . ?
N7 Fe2 N6 75.15(9) . . ?
N9 Fe2 N6 78.63(10) . . ?
N9 Fe2 N7 106.78(10) . . ?
Fe2 O1 Fe1 119.39(10) . . ?
C1 O1 Fe1 121.80(17) . . ?
C1 O1 Fe2 118.75(17) . . ?
C78 O2 Fe1 132.9(2) . . ?
C78 O3 Fe2 134.1(2) . . ?
C8 N1 Fe1 110.88(18) . . ?
C9 N1 Fe1 108.20(17) . . ?
C9 N1 C8 111.2(2) . . ?
C26 N1 Fe1 105.86(18) . . ?
C26 N1 C8 110.3(2) . . ?
C26 N1 C9 110.2(2) . . ?
C10 N2 Fe1 110.23(19) . . ?
C10 N2 C11 106.5(2) . . ?
C11 N2 Fe1 135.6(2) . . ?
C10 N3 C18 107.6(2) . . ?
C10 N3 C25 125.7(3) . . ?
C18 N3 C25 126.6(3) . . ?
C27 N4 Fe1 111.9(2) . . ?
C27 N4 C28 106.4(3) . . ?
C28 N4 Fe1 141.7(2) . . ?
C27 N5 C35 107.4(2) . . ?
C27 N5 C42 125.5(3) . . ?
C35 N5 C42 127.1(3) . . ?
C43 N6 Fe2 113.28(18) . . ?
C44 N6 Fe2 108.00(19) . . ?
C44 N6 C43 109.8(2) . . ?
C44 N6 C61 109.0(2) . . ?
C61 N6 Fe2 104.73(18) . . ?
C61 N6 C43 111.8(2) . . ?
C45 N7 Fe2 114.1(2) . . ?
C45 N7 C46 106.0(3) . . ?
C46 N7 Fe2 139.9(2) . . ?
C45 N8 C53 107.4(3) . . ?
C45 N8 C60 126.5(3) . . ?
C53 N8 C60 125.9(3) . . ?
C62 N9 Fe2 111.6(2) . . ?
C62 N9 C63 105.8(3) . . ?
C63 N9 Fe2 138.8(2) . . ?
C62 N10 C70 107.7(3) . . ?
C62 N10 C77 124.8(3) . . ?
C70 N10 C77 127.4(3) . . ?
C85 N11 Fe1 174.9(3) . . ?
O1 C1 C2 120.1(3) . . ?
O1 C1 C7 119.8(3) . . ?
C2 C1 C7 120.1(3) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 C8 119.4(3) . . ?
C3 C2 C8 120.9(3) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 121.0(3) . . ?
C6 C4 C3 117.5(3) . . ?
C6 C4 C5 121.5(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6 118.9 . . ?
C4 C6 C7 122.1(3) . . ?
C7 C6 H6 118.9 . . ?
C1 C7 C43 118.7(3) . . ?
C6 C7 C1 119.0(3) . . ?
C6 C7 C43 121.9(3) . . ?
N1 C8 C2 110.6(2) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
N1 C9 C10 109.3(2) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
N2 C10 N3 111.1(3) . . ?
N2 C10 C9 123.2(3) . . ?
N3 C10 C9 125.7(3) . . ?
N2 C11 C12 121.6(3) . . ?
C18 C11 N2 109.2(3) . . ?
C18 C11 C12 129.2(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 C17 118.9(3) . . ?
C17 C12 C11 120.8(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
N3 C18 C19 122.5(3) . . ?
C11 C18 N3 105.7(3) . . ?
C11 C18 C19 131.8(3) . . ?
C20 C19 C18 120.3(3) . . ?
C24 C19 C18 120.1(3) . . ?
C24 C19 C20 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.5(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 110.2 . . ?
N1 C26 H26B 110.2 . . ?
N1 C26 C27 107.6(2) . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
N4 C27 N5 111.2(3) . . ?
N4 C27 C26 122.4(3) . . ?
N5 C27 C26 126.4(3) . . ?
N4 C28 C29 121.7(3) . . ?
C35 C28 N4 109.2(3) . . ?
C35 C28 C29 129.1(3) . . ?
C30 C29 C28 119.9(3) . . ?
C34 C29 C28 121.1(3) . . ?
C34 C29 C30 119.0(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(4) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 119.8(4) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N5 C35 C36 123.2(3) . . ?
C28 C35 N5 105.8(3) . . ?
C28 C35 C36 130.8(3) . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 C41 118.8(3) . . ?
C41 C36 C35 122.0(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 H41 120.1 . . ?
C40 C41 C36 119.9(3) . . ?
C40 C41 H41 120.1 . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
N5 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 C7 114.0(2) . . ?
N6 C43 H43A 108.8 . . ?
N6 C43 H43B 108.8 . . ?
C7 C43 H43A 108.8 . . ?
C7 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
N6 C44 H44A 110.4 . . ?
N6 C44 H44B 110.4 . . ?
N6 C44 C45 106.4(2) . . ?
H44A C44 H44B 108.6 . . ?
C45 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
N7 C45 N8 111.6(3) . . ?
N7 C45 C44 122.8(3) . . ?
N8 C45 C44 125.6(3) . . ?
N7 C46 C47 123.0(3) . . ?
C53 C46 N7 108.8(3) . . ?
C53 C46 C47 128.1(3) . . ?
C48 C47 C46 119.8(3) . . ?
C52 C47 C46 121.2(3) . . ?
C52 C47 C48 119.0(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(3) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 119.8 . . ?
C51 C52 C47 120.4(3) . . ?
C51 C52 H52 119.8 . . ?
N8 C53 C54 121.0(3) . . ?
C46 C53 N8 106.3(3) . . ?
C46 C53 C54 132.5(3) . . ?
C55 C54 C53 119.9(3) . . ?
C55 C54 C59 119.4(3) . . ?
C59 C54 C53 120.6(3) . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(4) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(4) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.5(4) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.2(4) . . ?
C59 C58 H58 119.4 . . ?
C54 C59 H59 120.2 . . ?
C58 C59 C54 119.6(4) . . ?
C58 C59 H59 120.2 . . ?
N8 C60 H60A 109.5 . . ?
N8 C60 H60B 109.5 . . ?
N8 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 H61A 110.0 . . ?
N6 C61 H61B 110.0 . . ?
N6 C61 C62 108.4(2) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.0 . . ?
C62 C61 H61B 110.0 . . ?
N9 C62 N10 111.4(3) . . ?
N9 C62 C61 123.3(3) . . ?
N10 C62 C61 125.2(3) . . ?
N9 C63 C64 123.2(3) . . ?
C70 C63 N9 108.8(3) . . ?
C70 C63 C64 128.0(3) . . ?
C65 C64 C63 121.3(3) . . ?
C69 C64 C63 120.8(3) . . ?
C69 C64 C65 117.9(3) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.1(3) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 H66 119.9 . . ?
C65 C66 C67 120.3(4) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.5 . . ?
C68 C67 C66 119.0(4) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.3(4) . . ?
C69 C68 H68 119.8 . . ?
C64 C69 C68 121.3(4) . . ?
C64 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
N10 C70 C71 120.0(3) . . ?
C63 C70 N10 106.2(3) . . ?
C63 C70 C71 133.8(3) . . ?
C70 C71 C72A 108.7(5) . . ?
C72B C71 C70 127.0(5) . . ?
C72B C71 C76B 118.3(5) . . ?
C76A C71 C70 131.5(6) . . ?
C76A C71 C72A 119.8(7) . . ?
C76B C71 C70 114.5(4) . . ?
C71 C72A H72A 121.6 . . ?
C73A C72A C71 116.8(10) . . ?
C73A C72A H72A 121.6 . . ?
C71 C72B H72B 119.2 . . ?
C71 C72B C73B 121.5(7) . . ?
C73B C72B H72B 119.2 . . ?
C72A C73A H73A 119.8 . . ?
C72A C73A C74A 120.4(11) . . ?
C74A C73A H73A 119.8 . . ?
C72B C73B H73B 120.1 . . ?
C74B C73B C72B 119.9(7) . . ?
C74B C73B H73B 120.1 . . ?
C73A C74A H74A 119.5 . . ?
C75A C74A C73A 121.0(11) . . ?
C75A C74A H74A 119.5 . . ?
C73B C74B H74B 118.9 . . ?
C73B C74B C75B 122.2(7) . . ?
C75B C74B H74B 118.9 . . ?
C74A C75A H75A 120.4 . . ?
C76A C75A C74A 119.1(11) . . ?
C76A C75A H75A 120.4 . . ?
C74B C75B H75B 121.2 . . ?
C74B C75B C76B 117.6(7) . . ?
C76B C75B H75B 121.2 . . ?
C71 C76A C75A 122.9(11) . . ?
C71 C76A H76A 118.5 . . ?
C75A C76A H76A 118.5 . . ?
C71 C76B H76B 119.8 . . ?
C75B C76B C71 120.4(6) . . ?
C75B C76B H76B 119.8 . . ?
N10 C77 H77A 109.5 . . ?
N10 C77 H77B 109.5 . . ?
N10 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O2 C78 O3 127.2(3) . . ?
O2 C78 C79 116.2(3) . . ?
O3 C78 C79 116.7(3) . . ?
C80 C79 C78 122.1(3) . . ?
C84 C79 C78 122.8(3) . . ?
C84 C79 C80 115.1(3) . . ?
F1 C80 C79 118.4(3) . . ?
F1 C80 C81 117.7(3) . . ?
C81 C80 C79 123.8(4) . . ?
C80 C81 H81 121.0 . . ?
C82 C81 C80 118.0(4) . . ?
C82 C81 H81 121.0 . . ?
C81 C82 H82 119.3 . . ?
C81 C82 C83 121.3(4) . . ?
C83 C82 H82 119.3 . . ?
C82 C83 H83 120.8 . . ?
C82 C83 C84 118.5(4) . . ?
C84 C83 H83 120.8 . . ?
F2 C84 C79 117.9(3) . . ?
F2 C84 C83 118.8(3) . . ?
C79 C84 C83 123.2(3) . . ?
N11 C85 C86 179.1(5) . . ?
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 . . ?
F3 B1 F6 106.8(4) . . ?
F4 B1 F3 109.1(3) . . ?
F4 B1 F6 109.3(3) . . ?
F5 B1 F3 111.4(3) . . ?
F5 B1 F4 110.8(4) . . ?
F5 B1 F6 109.3(3) . . ?
F7 B2 F9B 112.0(4) . . ?
F7 B2 F10A 102.3(5) . . ?
F8 B2 F7 111.7(3) . . ?
F8 B2 F9B 94.9(4) . . ?
F8 B2 F10A 98.8(5) . . ?
F9A B2 F7 107.8(5) . . ?
F9A B2 F8 127.0(6) . . ?
F9A B2 F10A 105.9(6) . . ?
F10B B2 F7 115.7(4) . . ?
F10B B2 F8 118.5(4) . . ?
F10B B2 F9B 101.4(4) . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
N12A C88 C87 154.9(9) . . ?
N12B C88 C87 176.9(8) . . ?
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 2.077(2) . ?
Fe1 O2 2.114(2) . ?
Fe1 N1 2.270(2) . ?
Fe1 N2 2.162(2) . ?
Fe1 N4 2.174(3) . ?
Fe1 N11 2.167(3) . ?
Fe2 O1 2.011(2) . ?
Fe2 O3 2.044(2) . ?
Fe2 N6 2.310(3) . ?
Fe2 N7 2.143(3) . ?
Fe2 N9 2.130(3) . ?
F1 C80 1.347(4) . ?
F2 C84 1.343(4) . ?
O1 C1 1.359(4) . ?
O2 C78 1.251(4) . ?
O3 C78 1.254(4) . ?
N1 C8 1.495(4) . ?
N1 C9 1.489(4) . ?
N1 C26 1.479(4) . ?
N2 C10 1.318(4) . ?
N2 C11 1.386(4) . ?
N3 C10 1.350(4) . ?
N3 C18 1.388(4) . ?
N3 C25 1.465(4) . ?
N4 C27 1.325(4) . ?
N4 C28 1.378(4) . ?
N5 C27 1.347(4) . ?
N5 C35 1.389(4) . ?
N5 C42 1.464(4) . ?
N6 C43 1.489(4) . ?
N6 C44 1.469(4) . ?
N6 C61 1.475(4) . ?
N7 C45 1.329(4) . ?
N7 C46 1.393(4) . ?
N8 C45 1.341(4) . ?
N8 C53 1.390(4) . ?
N8 C60 1.471(4) . ?
N9 C62 1.324(4) . ?
N9 C63 1.396(4) . ?
N10 C62 1.338(4) . ?
N10 C70 1.382(4) . ?
N10 C77 1.460(4) . ?
N11 C85 1.133(5) . ?
C1 C2 1.389(4) . ?
C1 C7 1.399(4) . ?
C2 C3 1.395(4) . ?
C2 C8 1.508(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(5) . ?
C4 C5 1.515(5) . ?
C4 C6 1.394(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.396(5) . ?
C7 C43 1.504(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.502(4) . ?
C11 C12 1.476(4) . ?
C11 C18 1.370(4) . ?
C12 C13 1.395(5) . ?
C12 C17 1.399(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.482(4) . ?
C19 C20 1.391(5) . ?
C19 C24 1.381(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.490(4) . ?
C28 C29 1.472(4) . ?
C28 C35 1.373(4) . ?
C29 C30 1.393(5) . ?
C29 C34 1.382(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.477(5) . ?
C36 C37 1.390(5) . ?
C36 C41 1.404(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(5) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.499(4) . ?
C46 C47 1.474(4) . ?
C46 C53 1.368(4) . ?
C47 C48 1.395(5) . ?
C47 C52 1.390(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.483(5) . ?
C54 C55 1.378(5) . ?
C54 C59 1.386(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.375(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.360(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(6) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.493(4) . ?
C63 C64 1.473(5) . ?
C63 C70 1.362(5) . ?
C64 C65 1.397(5) . ?
C64 C69 1.378(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.374(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.385(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.378(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.474(5) . ?
C71 C72A 1.475(10) . ?
C71 C72B 1.356(8) . ?
C71 C76A 1.341(11) . ?
C71 C76B 1.459(8) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.399(11) . ?
C72B H72B 0.9500 . ?
C72B C73B 1.397(8) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.407(12) . ?
C73B H73B 0.9500 . ?
C73B C74B 1.381(9) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.377(12) . ?
C74B H74B 0.9500 . ?
C74B C75B 1.386(8) . ?
C75A H75A 0.9500 . ?
C75A C76A 1.376(11) . ?
C75B H75B 0.9500 . ?
C75B C76B 1.413(8) . ?
C76A H76A 0.9500 . ?
C76B H76B 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.506(4) . ?
C79 C80 1.394(5) . ?
C79 C84 1.381(5) . ?
C80 C81 1.376(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.370(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.373(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.384(5) . ?
C85 C86 1.470(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
F3 B1 1.389(5) . ?
F4 B1 1.379(5) . ?
F5 B1 1.363(5) . ?
F6 B1 1.393(5) . ?
F7 B2 1.374(5) . ?
F8 B2 1.346(5) . ?
F9A B2 1.339(8) . ?
F9B B2 1.484(7) . ?
F10A B2 1.427(9) . ?
F10B B2 1.339(6) . ?
N12A C88 1.178(13) . ?
N12B C88 1.114(8) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C88 1.427(7) . ?
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 -54.4(3) . . . . ?
Fe1 O1 C1 C7 123.9(2) . . . . ?
Fe1 O2 C78 O3 -4.9(5) . . . . ?
Fe1 O2 C78 C79 175.8(2) . . . . ?
Fe1 N1 C8 C2 -65.1(3) . . . . ?
Fe1 N1 C9 C10 25.1(3) . . . . ?
Fe1 N1 C26 C27 41.3(3) . . . . ?
Fe1 N2 C10 N3 -154.2(2) . . . . ?
Fe1 N2 C10 C9 26.8(3) . . . . ?
Fe1 N2 C11 C12 -37.4(4) . . . . ?
Fe1 N2 C11 C18 144.3(2) . . . . ?
Fe1 N4 C27 N5 179.07(19) . . . . ?
Fe1 N4 C27 C26 0.9(4) . . . . ?
Fe1 N4 C28 C29 1.6(5) . . . . ?
Fe1 N4 C28 C35 -178.7(2) . . . . ?
Fe2 O1 C1 C2 122.7(2) . . . . ?
Fe2 O1 C1 C7 -59.0(3) . . . . ?
Fe2 O3 C78 O2 -15.1(5) . . . . ?
Fe2 O3 C78 C79 164.2(2) . . . . ?
Fe2 N6 C43 C7 -47.3(3) . . . . ?
Fe2 N6 C44 C45 37.6(3) . . . . ?
Fe2 N6 C61 C62 37.1(3) . . . . ?
Fe2 N7 C45 N8 -179.0(2) . . . . ?
Fe2 N7 C45 C44 0.6(4) . . . . ?
Fe2 N7 C46 C47 0.6(5) . . . . ?
Fe2 N7 C46 C53 178.4(3) . . . . ?
Fe2 N9 C62 N10 -163.9(2) . . . . ?
Fe2 N9 C62 C61 13.3(4) . . . . ?
Fe2 N9 C63 C64 -24.2(5) . . . . ?
Fe2 N9 C63 C70 156.0(3) . . . . ?
F1 C80 C81 C82 177.9(5) . . . . ?
O1 C1 C2 C3 178.2(3) . . . . ?
O1 C1 C2 C8 1.4(4) . . . . ?
O1 C1 C7 C6 -178.8(3) . . . . ?
O1 C1 C7 C43 -6.1(4) . . . . ?
O2 C78 C79 C80 47.9(5) . . . . ?
O2 C78 C79 C84 -132.1(4) . . . . ?
O3 C78 C79 C80 -131.4(4) . . . . ?
O3 C78 C79 C84 48.6(5) . . . . ?
N1 C9 C10 N2 -37.1(4) . . . . ?
N1 C9 C10 N3 143.9(3) . . . . ?
N1 C26 C27 N4 -30.6(4) . . . . ?
N1 C26 C27 N5 151.5(3) . . . . ?
N2 C11 C12 C13 -40.7(4) . . . . ?
N2 C11 C12 C17 138.1(3) . . . . ?
N2 C11 C18 N3 0.4(3) . . . . ?
N2 C11 C18 C19 -177.3(3) . . . . ?
N3 C18 C19 C20 118.3(4) . . . . ?
N3 C18 C19 C24 -63.7(4) . . . . ?
N4 C28 C29 C30 -52.0(4) . . . . ?
N4 C28 C29 C34 127.0(3) . . . . ?
N4 C28 C35 N5 -0.1(3) . . . . ?
N4 C28 C35 C36 174.5(3) . . . . ?
N5 C35 C36 C37 124.8(3) . . . . ?
N5 C35 C36 C41 -54.7(5) . . . . ?
N6 C44 C45 N7 -27.8(4) . . . . ?
N6 C44 C45 N8 151.8(3) . . . . ?
N6 C61 C62 N9 -37.3(4) . . . . ?
N6 C61 C62 N10 139.6(3) . . . . ?
N7 C46 C47 C48 40.8(5) . . . . ?
N7 C46 C47 C52 -141.0(3) . . . . ?
N7 C46 C53 N8 -0.2(4) . . . . ?
N7 C46 C53 C54 -175.4(4) . . . . ?
N8 C53 C54 C55 -106.3(4) . . . . ?
N8 C53 C54 C59 71.2(5) . . . . ?
N9 C63 C64 C65 -41.3(5) . . . . ?
N9 C63 C64 C69 140.7(4) . . . . ?
N9 C63 C70 N10 -0.7(4) . . . . ?
N9 C63 C70 C71 -179.9(4) . . . . ?
N10 C70 C71 C72A 94.0(6) . . . . ?
N10 C70 C71 C72B 81.0(6) . . . . ?
N10 C70 C71 C76A -83.3(9) . . . . ?
N10 C70 C71 C76B -93.5(5) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C1 C2 C8 N1 63.8(3) . . . . ?
C1 C7 C43 N6 62.9(4) . . . . ?
C2 C1 C7 C6 -0.5(4) . . . . ?
C2 C1 C7 C43 172.2(3) . . . . ?
C2 C3 C4 C5 -177.0(3) . . . . ?
C2 C3 C4 C6 -0.7(5) . . . . ?
C3 C2 C8 N1 -112.9(3) . . . . ?
C3 C4 C6 C7 0.0(5) . . . . ?
C4 C6 C7 C1 0.6(5) . . . . ?
C4 C6 C7 C43 -171.9(3) . . . . ?
C5 C4 C6 C7 176.3(3) . . . . ?
C6 C7 C43 N6 -124.6(3) . . . . ?
C7 C1 C2 C3 -0.2(4) . . . . ?
C7 C1 C2 C8 -176.9(3) . . . . ?
C8 N1 C9 C10 -97.0(3) . . . . ?
C8 N1 C26 C27 161.4(2) . . . . ?
C8 C2 C3 C4 177.5(3) . . . . ?
C9 N1 C8 C2 55.4(3) . . . . ?
C9 N1 C26 C27 -75.4(3) . . . . ?
C10 N2 C11 C12 177.9(3) . . . . ?
C10 N2 C11 C18 -0.5(3) . . . . ?
C10 N3 C18 C11 -0.2(3) . . . . ?
C10 N3 C18 C19 177.8(3) . . . . ?
C11 N2 C10 N3 0.4(3) . . . . ?
C11 N2 C10 C9 -178.7(3) . . . . ?
C11 C12 C13 C14 177.4(3) . . . . ?
C11 C12 C17 C16 -176.9(3) . . . . ?
C11 C18 C19 C20 -64.4(5) . . . . ?
C11 C18 C19 C24 113.6(4) . . . . ?
C12 C11 C18 N3 -177.8(3) . . . . ?
C12 C11 C18 C19 4.6(6) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C12 C17 C16 1.9(5) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C15 C16 C17 C12 -1.1(5) . . . . ?
C17 C12 C13 C14 -1.5(5) . . . . ?
C18 N3 C10 N2 -0.1(3) . . . . ?
C18 N3 C10 C9 178.9(3) . . . . ?
C18 C11 C12 C13 137.2(3) . . . . ?
C18 C11 C12 C17 -44.0(5) . . . . ?
C18 C19 C20 C21 178.5(3) . . . . ?
C18 C19 C24 C23 -178.9(3) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C20 C19 C24 C23 -0.8(5) . . . . ?
C20 C21 C22 C23 -0.5(6) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C22 C23 C24 C19 0.6(6) . . . . ?
C24 C19 C20 C21 0.4(5) . . . . ?
C25 N3 C10 N2 -176.1(3) . . . . ?
C25 N3 C10 C9 3.0(5) . . . . ?
C25 N3 C18 C11 175.8(3) . . . . ?
C25 N3 C18 C19 -6.3(5) . . . . ?
C26 N1 C8 C2 178.0(2) . . . . ?
C26 N1 C9 C10 140.4(3) . . . . ?
C27 N4 C28 C29 -179.6(3) . . . . ?
C27 N4 C28 C35 0.1(3) . . . . ?
C27 N5 C35 C28 0.0(3) . . . . ?
C27 N5 C35 C36 -175.1(3) . . . . ?
C28 N4 C27 N5 -0.1(3) . . . . ?
C28 N4 C27 C26 -178.3(3) . . . . ?
C28 C29 C30 C31 178.5(3) . . . . ?
C28 C29 C34 C33 -178.5(3) . . . . ?
C28 C35 C36 C37 -48.9(5) . . . . ?
C28 C35 C36 C41 131.6(4) . . . . ?
C29 C28 C35 N5 179.7(3) . . . . ?
C29 C28 C35 C36 -5.8(6) . . . . ?
C29 C30 C31 C32 0.1(6) . . . . ?
C30 C29 C34 C33 0.4(5) . . . . ?
C30 C31 C32 C33 0.2(7) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C29 -0.1(6) . . . . ?
C34 C29 C30 C31 -0.4(5) . . . . ?
C35 N5 C27 N4 0.1(3) . . . . ?
C35 N5 C27 C26 178.2(3) . . . . ?
C35 C28 C29 C30 128.4(4) . . . . ?
C35 C28 C29 C34 -52.7(5) . . . . ?
C35 C36 C37 C38 -178.0(3) . . . . ?
C35 C36 C41 C40 178.1(3) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C37 C36 C41 C40 -1.5(5) . . . . ?
C37 C38 C39 C40 -1.2(5) . . . . ?
C38 C39 C40 C41 1.2(5) . . . . ?
C39 C40 C41 C36 0.1(5) . . . . ?
C41 C36 C37 C38 1.6(5) . . . . ?
C42 N5 C27 N4 -179.9(3) . . . . ?
C42 N5 C27 C26 -1.8(5) . . . . ?
C42 N5 C35 C28 180.0(3) . . . . ?
C42 N5 C35 C36 4.9(5) . . . . ?
C43 N6 C44 C45 161.6(3) . . . . ?
C43 N6 C61 C62 -85.9(3) . . . . ?
C44 N6 C43 C7 -168.1(3) . . . . ?
C44 N6 C61 C62 152.5(3) . . . . ?
C45 N7 C46 C47 -177.4(3) . . . . ?
C45 N7 C46 C53 0.4(4) . . . . ?
C45 N8 C53 C46 -0.1(4) . . . . ?
C45 N8 C53 C54 175.8(3) . . . . ?
C46 N7 C45 N8 -0.4(4) . . . . ?
C46 N7 C45 C44 179.2(3) . . . . ?
C46 C47 C48 C49 178.9(3) . . . . ?
C46 C47 C52 C51 -178.3(3) . . . . ?
C46 C53 C54 C55 68.3(5) . . . . ?
C46 C53 C54 C59 -114.2(5) . . . . ?
C47 C46 C53 N8 177.4(3) . . . . ?
C47 C46 C53 C54 2.2(6) . . . . ?
C47 C48 C49 C50 -0.9(5) . . . . ?
C48 C47 C52 C51 -0.1(5) . . . . ?
C48 C49 C50 C51 0.5(6) . . . . ?
C49 C50 C51 C52 0.1(6) . . . . ?
C50 C51 C52 C47 -0.3(5) . . . . ?
C52 C47 C48 C49 0.7(5) . . . . ?
C53 N8 C45 N7 0.3(4) . . . . ?
C53 N8 C45 C44 -179.3(3) . . . . ?
C53 C46 C47 C48 -136.5(4) . . . . ?
C53 C46 C47 C52 41.7(5) . . . . ?
C53 C54 C55 C56 176.3(3) . . . . ?
C53 C54 C59 C58 -176.0(4) . . . . ?
C54 C55 C56 C57 -0.3(6) . . . . ?
C55 C54 C59 C58 1.5(6) . . . . ?
C55 C56 C57 C58 1.5(6) . . . . ?
C56 C57 C58 C59 -1.2(7) . . . . ?
C57 C58 C59 C54 -0.3(7) . . . . ?
C59 C54 C55 C56 -1.2(6) . . . . ?
C60 N8 C45 N7 174.9(3) . . . . ?
C60 N8 C45 C44 -4.8(6) . . . . ?
C60 N8 C53 C46 -174.6(3) . . . . ?
C60 N8 C53 C54 1.2(5) . . . . ?
C61 N6 C43 C7 70.8(3) . . . . ?
C61 N6 C44 C45 -75.6(3) . . . . ?
C62 N9 C63 C64 -178.9(3) . . . . ?
C62 N9 C63 C70 1.4(3) . . . . ?
C62 N10 C70 C63 -0.3(3) . . . . ?
C62 N10 C70 C71 179.0(3) . . . . ?
C63 N9 C62 N10 -1.6(3) . . . . ?
C63 N9 C62 C61 175.7(3) . . . . ?
C63 C64 C65 C66 -177.7(4) . . . . ?
C63 C64 C69 C68 178.0(4) . . . . ?
C63 C70 C71 C72A -86.8(7) . . . . ?
C63 C70 C71 C72B -99.9(6) . . . . ?
C63 C70 C71 C76A 95.8(9) . . . . ?
C63 C70 C71 C76B 85.6(6) . . . . ?
C64 C63 C70 N10 179.6(3) . . . . ?
C64 C63 C70 C71 0.4(6) . . . . ?
C64 C65 C66 C67 -0.8(7) . . . . ?
C65 C64 C69 C68 -0.2(7) . . . . ?
C65 C66 C67 C68 0.8(8) . . . . ?
C66 C67 C68 C69 -0.5(9) . . . . ?
C67 C68 C69 C64 0.2(8) . . . . ?
C69 C64 C65 C66 0.4(6) . . . . ?
C70 N10 C62 N9 1.2(3) . . . . ?
C70 N10 C62 C61 -176.0(3) . . . . ?
C70 C63 C64 C65 138.4(4) . . . . ?
C70 C63 C64 C69 -39.7(5) . . . . ?
C70 C71 C72A C73A -177.1(8) . . . . ?
C70 C71 C72B C73B -175.4(5) . . . . ?
C70 C71 C76A C75A 176.7(8) . . . . ?
C70 C71 C76B C75B 175.2(5) . . . . ?
C71 C72A C73A C74A 1.2(15) . . . . ?
C71 C72B C73B C74B 2.4(10) . . . . ?
C72A C71 C76A C75A -0.4(15) . . . . ?
C72A C73A C74A C75A -3.3(17) . . . . ?
C72B C71 C76B C75B 0.2(9) . . . . ?
C72B C73B C74B C75B -3.0(10) . . . . ?
C73A C74A C75A C76A 3.5(17) . . . . ?
C73B C74B C75B C76B 2.2(9) . . . . ?
C74A C75A C76A C71 -1.6(17) . . . . ?
C74B C75B C76B C71 -0.7(9) . . . . ?
C76A C71 C72A C73A 0.5(13) . . . . ?
C76B C71 C72B C73B -1.0(9) . . . . ?
C77 N10 C62 N9 180.0(3) . . . . ?
C77 N10 C62 C61 2.8(5) . . . . ?
C77 N10 C70 C63 -179.0(3) . . . . ?
C77 N10 C70 C71 0.3(5) . . . . ?
C78 C79 C80 F1 0.5(6) . . . . ?
C78 C79 C80 C81 178.1(4) . . . . ?
C78 C79 C84 F2 4.2(5) . . . . ?
C78 C79 C84 C83 -178.1(4) . . . . ?
C79 C80 C81 C82 0.2(8) . . . . ?
C80 C79 C84 F2 -175.8(3) . . . . ?
C80 C79 C84 C83 1.9(6) . . . . ?
C80 C81 C82 C83 1.4(9) . . . . ?
C81 C82 C83 C84 -1.3(8) . . . . ?
C82 C83 C84 F2 177.3(4) . . . . ?
C82 C83 C84 C79 -0.4(7) . . . . ?
C84 C79 C80 F1 -179.5(4) . . . . ?
C84 C79 C80 C81 -1.8(7) . . . . ?
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 0.500 0.000 0.000 847.7 224.6 ?
