#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713857.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_7713857
loop_
_publ_author_name
'Velazquez-Garcia, Jose de Jesus'
'Basuroy, Krishnayan'
'Storozhuk, Darina'
'Wong, Joanne'
'Demeshko, Serhiy'
'Meyer, Franc'
'Henning, Robert'
'Techert, Simone'
_publ_section_title
;
 Structural dynamics of a thermally silent triiron(II) spin crossover
 defect grid complex.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02067c
_journal_year                    2023
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe3 N28'
_chemical_formula_weight         2182.66
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-17 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                91.21(3)
_cell_angle_beta                 95.92(3)
_cell_angle_gamma                108.02(3)
_cell_formula_units_Z            2
_cell_length_a                   14.050(3)
_cell_length_b                   14.520(3)
_cell_length_c                   24.430(5)
_cell_measurement_reflns_used    8876
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.650
_cell_measurement_theta_min      1.288
_cell_volume                     4706.7(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type
'High Precision 1-Axis Goniostat at P11 beamline(Petra III, DESY)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62601
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.650
_diffrn_reflns_theta_min         1.288
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.880
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         17019
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0540
_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)+(0.1034P)²+2.5407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16087
_reflns_number_total             17019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_150k
_cod_original_cell_volume        4706.7(18)
_cod_database_code               7713857
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N28A-C100
 1.14 with sigma of 0.02
 C98B-C97B
 1.456 with sigma of 0.01
 C100-N28A
 1.137 with sigma of 0.01
 C100-C99A
 1.456 with sigma of 0.01
 C97B-N27B
 2.593 with sigma of 0.02
 C99A-N28A
 2.593 with sigma of 0.02
 N27B-C98B
 1.14 with sigma of 0.02
 C98B-N27B
 1.137 with sigma of 0.01
 C97A-N27A
 2.593 with sigma of 0.02
 N27A-C98A
 1.14 with sigma of 0.02
 C98A-C97A
 1.456 with sigma of 0.01
 C98A-N27A
 1.137 with sigma of 0.01
 N28A-C99A
 2.59 with sigma of 0.04
 N27B-C97B
 2.59 with sigma of 0.04
 N27A-C97A
 2.59 with sigma of 0.04
 F16A-B4 \\sim F13B-B4
 with sigma of 0.02
 F11A-B3 \\sim F11B-B3
 with sigma of 0.02
 F10A-B3 \\sim F10B-B3
 with sigma of 0.02
 F12A-B3 \\sim F12B-B3
 with sigma of 0.02
 B3-F12A \\sim B3-F9 \\sim B3-F11A \\sim B3-F10A
 with sigma of 0.02
 F12A-F11A \\sim F12A-F10A \\sim F11A-F10A
 with sigma of 0.04
 F14A-F13B \\sim F14B-F13B
 with sigma of 0.02
 F13A-F13B \\sim F16B-F13B
 with sigma of 0.04
 F14B-F16B \\sim F14B-F13B \\sim F15B-F13B \\sim F16B-F13B
 with sigma of 0.04
 F15A-F13A \\sim F15B-F16B
 with sigma of 0.04
 F15A-F14A \\sim F15B-F14B
 with sigma of 0.04
 F14A-F16A \\sim F14B-F16A
 with sigma of 0.04
 F13A-F14A \\sim F16B-F14B
 with sigma of 0.04
 F13A-F16A \\sim F16B-F16A
 with sigma of 0.04
 F15A-F16A \\sim F15B-F16A
 with sigma of 0.04
 F15A-F13B \\sim F15B-F13B
 with sigma of 0.04
 N28A-C99A \\sim C99B-N28B
 with sigma of 0.04
 C100-C99A \\sim C1A-N28B
 with sigma of 0.02
 N28A-C100 \\sim C99B-C1A
 with sigma of 0.02
 F8A-F7A \\sim F8B-F7B
 with sigma of 0.04
 F5A-F8A \\sim F5B-F8B
 with sigma of 0.04
 F6A-F7A \\sim F6B-F7B
 with sigma of 0.04
 F5A-F6A \\sim F5B-F6B
 with sigma of 0.04
 F6A-B2A \\sim F6B-B2B
 with sigma of 0.02
 F5A-F7A \\sim F5B-F7B
 with sigma of 0.04
 F8A-B2A \\sim F8B-B2B
 with sigma of 0.02
 F6A-F8A \\sim F6B-F8B
 with sigma of 0.04
 F7A-B2A \\sim F7B-B2B
 with sigma of 0.02
 F5A-B2A \\sim F5B-B2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N27B \\sim C98B \\sim C97B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N27A \\sim C98A \\sim C97A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N28A \\sim C100 \\sim C99A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C99B \\sim C1A \\sim N28B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C100) \\sim Ueq, Uanis(N28A) \\sim Ueq, Uanis(C99A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F11B) \\sim Ueq, Uanis(F12B) \\sim Ueq, Uanis(F10B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C99B) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(N28B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C98A) \\sim Ueq, Uanis(N27A) \\sim Ueq, Uanis(C97A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N28A) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C99A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F14B) \\sim Ueq, Uanis(F13B) \\sim Ueq, Uanis(F16B) \\sim Ueq,
Uanis(F15B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B2B) \\sim Ueq, Uanis(F7B) \\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F6B)
\\sim Ueq, Uanis(F8B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 N28A, C100, C99A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N27B, C98B, C97B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N27A, C98A, C97A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F11A(0.9) F15A(0.8) F13A(0.8) F14A(0.8) F10A(0.9) F12A(0.9)
 F16A(0.8) N28A(0.78) C100(0.78) C99A(0.78) H99A(0.78) H99B(0.78) H99C(0.78)
 N27B(0.7) C98B(0.7) C97B(0.7) H97A(0.7) H97B(0.7) H97C(0.7) N27A(0.3)
 C98A(0.3) C97A(0.3) H97D(0.3) H97E(0.3) H97F(0.3) F13B(0.2) F11B(0.1)
 F10B(0.1) F12B(0.1) F15B(0.2) F16B(0.2) F14B(0.2) F5A(0.8) F6A(0.8) F8A(0.8)
 F7A(0.8) B2A(0.8) C99B(0.22) H99D(0.22) H99E(0.22) H99F(0.22) C1A(0.22)
 N28B(0.22) F7B(0.2) F5B(0.2) B2B(0.2) F6B(0.2) F8B(0.2)
6.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N22(H22), C24(H24), C9(H9), C30(H30), C12(H12), C32(H32), C27(H27),
 C31(H31), C35(H35), C58(H58), C20(H20), C21(H21), C1(H1), C7(H7), C25(H25),
 C61(H61), C15(H15), C8(H8), C55(H55), C54(H54), C43(H43), C2(H2), C38(H38),
 C63(H63), C26(H26), C69(H69), C81(H81), C62(H62), C53(H53), C4(H4A), C17(H17),
 C3(H3), C44(H44), C40(H40), C70(H70), C50(H50), C16(H16), C39(H39), C84(H84),
 C49(H49), C22(H22A), C66(H66), C47(H47), C48(H48), C46(H46), C85(H85),
 C67(H67), C73(H73), C77(H77), C78(H78), C68(H68), C86(H86), C23(H23), C72(H72),
  C45(H45), C91(H91), C76(H76), C71(H71), C92(H92), C89(H89), C90(H90)
6.b Idealised Me refined as rotating group:
 C95(H95A,H95B,H95C), C93(H93A,H93B,H93C), C99A(H99A,H99B,H99C), C97B(H97A,
 H97B,H97C), C97A(H97D,H97E,H97F), C99B(H99D,H99E,H99F)
;
_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
Fe0A Fe 0.33387(3) 0.42288(2) 0.14937(2) 0.04235(11) Uani 1 1 d . . . . .
Fe0B Fe 0.24390(3) 0.57881(3) 0.37528(2) 0.04807(11) Uani 1 1 d . . . . .
Fe0C Fe 0.09652(3) 0.30451(3) 0.26640(2) 0.04656(11) Uani 1 1 d . . . . .
F2 F 0.13735(16) 0.05115(14) 0.43177(8) 0.0758(5) Uani 1 1 d . . . . .
F4 F 0.17283(16) 0.02642(15) 0.52124(9) 0.0812(5) Uani 1 1 d . . . . .
F9 F 0.72002(19) 0.3033(2) 0.43926(9) 0.0942(7) Uani 1 1 d D . . . .
F1 F 0.29590(17) 0.11409(18) 0.47520(11) 0.0958(7) Uani 1 1 d . . . . .
N8 N 0.33691(16) 0.53744(14) 0.11164(8) 0.0453(4) Uani 1 1 d . . . . .
F3 F 0.1747(3) 0.17608(18) 0.49485(12) 0.1180(10) Uani 1 1 d . . . . .
N7 N 0.45744(16) 0.44047(15) 0.11142(8) 0.0459(4) Uani 1 1 d . . . . .
F11A F 0.6157(2) 0.2732(2) 0.35975(13) 0.1021(9) Uani 0.9 1 d D . P A 1
F15A F 0.5751(6) 0.1764(7) 0.1318(4) 0.133(3) Uani 0.8 1 d D . P B 1
N1 N 0.24432(16) 0.32594(15) 0.09309(9) 0.0485(4) Uani 1 1 d . . . . .
N2 N 0.34096(15) 0.30706(14) 0.18236(9) 0.0457(4) Uani 1 1 d . . . . .
N14 N 0.16403(17) 0.19328(15) 0.27782(10) 0.0516(5) Uani 1 1 d . . . . .
N4 N 0.47239(16) 0.56518(14) 0.24263(8) 0.0457(4) Uani 1 1 d . . . . .
H4 H 0.464577 0.620074 0.231789 0.055 Uiso 1 1 calc R U . . .
N15 N 0.22204(15) 0.36982(15) 0.32756(9) 0.0463(4) Uani 1 1 d . . . . .
F13A F 0.7273(5) 0.2380(4) 0.1053(3) 0.125(2) Uani 0.8 1 d D . P B 1
N3 N 0.42324(15) 0.47835(14) 0.21767(8) 0.0447(4) Uani 1 1 d . . . . .
N22 N 0.35426(17) 0.68824(15) 0.28050(9) 0.0487(5) Uani 1 1 d . . . . .
H22 H 0.416246 0.689793 0.291925 0.058 Uiso 1 1 calc R U . . .
N11 N -0.03230(15) 0.35083(15) 0.25375(9) 0.0492(5) Uani 1 1 d . . . . .
N5 N 0.56167(16) 0.71884(15) 0.32429(9) 0.0492(5) Uani 1 1 d . . . . .
N16 N 0.27268(16) 0.45698(15) 0.35360(9) 0.0473(4) Uani 1 1 d . . . . .
F14A F 0.6548(3) 0.0777(2) 0.1004(2) 0.1065(12) Uani 0.8 1 d D . P B 1
N10 N 0.13030(15) 0.40058(15) 0.20042(8) 0.0456(4) Uani 1 1 d . . . . .
N18 N 0.26198(19) 0.70929(17) 0.41147(10) 0.0567(5) Uani 1 1 d . . . . .
N9 N 0.20917(15) 0.44661(15) 0.17288(8) 0.0452(4) Uani 1 1 d . . . . .
F10A F 0.5926(3) 0.3640(4) 0.43255(13) 0.1272(13) Uani 0.9 1 d D . P A 1
N17 N 0.37618(17) 0.60590(17) 0.41275(9) 0.0530(5) Uani 1 1 d . . . . .
N19 N 0.16735(18) 0.50474(16) 0.43239(10) 0.0571(5) Uani 1 1 d . . . . .
N21 N 0.27352(17) 0.64335(15) 0.30583(9) 0.0497(5) Uani 1 1 d . . . . .
F12A F 0.7142(2) 0.4187(2) 0.38150(15) 0.1145(10) Uani 0.9 1 d D . P A 1
N23 N 0.48375(18) 0.75072(16) 0.19745(9) 0.0544(5) Uani 1 1 d . . . . .
N20 N 0.11143(17) 0.56249(17) 0.34213(10) 0.0570(5) Uani 1 1 d . . . . .
N12 N -0.00344(17) 0.23953(18) 0.33209(11) 0.0578(5) Uani 1 1 d . . . . .
N13 N 0.00755(18) 0.17709(17) 0.20556(11) 0.0590(5) Uani 1 1 d . . . . .
N26 N -0.1191(2) 0.5092(2) 0.04024(14) 0.0780(8) Uani 1 1 d . . . . .
C11 C 0.45475(19) 0.41323(18) 0.24784(10) 0.0467(5) Uani 1 1 d . . . . .
C6 C 0.2922(2) 0.22094(18) 0.15521(11) 0.0511(6) Uani 1 1 d . . . . .
C10 C 0.40849(19) 0.31366(18) 0.22725(10) 0.0479(5) Uani 1 1 d . . . . .
C29 C 0.4146(2) 0.57934(18) 0.08294(10) 0.0491(5) Uani 1 1 d . . . . .
N6 N 0.4926(2) 0.87380(19) 0.32316(13) 0.0722(7) Uani 1 1 d . . . . .
C18 C 0.6199(2) 0.80070(19) 0.35350(11) 0.0525(6) Uani 1 1 d . . . . .
C28 C 0.4865(2) 0.52448(18) 0.08418(10) 0.0486(5) Uani 1 1 d . . . . .
C34 C 0.18411(19) 0.51692(18) 0.14440(10) 0.0466(5) Uani 1 1 d . . . . .
C24 C 0.5172(2) 0.38334(19) 0.11269(11) 0.0509(5) Uani 1 1 d . . . . .
H24 H 0.497371 0.324093 0.130636 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4298(2) 0.2316(2) 0.24632(12) 0.0546(6) Uani 1 1 d . . . . .
H9 H 0.477510 0.236219 0.277594 0.066 Uiso 1 1 calc R U . . .
C83 C 0.4063(2) 0.78344(19) 0.20082(11) 0.0537(6) Uani 1 1 d . . . . .
C33 C 0.2603(2) 0.57470(18) 0.11246(10) 0.0474(5) Uani 1 1 d . . . . .
C57 C 0.2766(2) 0.30852(19) 0.34205(11) 0.0502(6) Uani 1 1 d . . . . .
C30 C 0.4178(2) 0.66147(19) 0.05460(11) 0.0549(6) Uani 1 1 d . . . . .
H30 H 0.472553 0.690391 0.034255 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5770(2) 0.88269(19) 0.35654(12) 0.0533(6) Uani 1 1 d . . . . .
C14 C 0.5987(2) 0.64432(19) 0.32054(11) 0.0511(5) Uani 1 1 d . . . . .
C56 C 0.2376(2) 0.20827(19) 0.31932(11) 0.0519(6) Uani 1 1 d . . . . .
C12 C 0.5263(2) 0.46097(19) 0.29103(10) 0.0499(5) Uani 1 1 d . . . . .
H12 H 0.561155 0.432914 0.317795 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2599(2) 0.65761(19) 0.08493(11) 0.0543(6) Uani 1 1 d . . . . .
H32 H 0.205738 0.683562 0.085877 0.065 Uiso 1 1 calc R U . . .
C13 C 0.53587(19) 0.55795(19) 0.28680(10) 0.0487(5) Uani 1 1 d . . . . .
C27 C 0.5757(2) 0.5530(2) 0.06019(12) 0.0578(6) Uani 1 1 d . . . . .
H27 H 0.594645 0.612110 0.042105 0.069 Uiso 1 1 calc R U . . .
C96 C -0.1037(2) 0.4371(3) 0.03854(13) 0.0657(7) Uani 1 1 d . . . . .
C41 C -0.1143(2) 0.3088(2) 0.27925(12) 0.0538(6) Uani 1 1 d . . . . .
C51 C 0.0404(2) 0.0987(2) 0.20801(14) 0.0614(7) Uani 1 1 d . . . . .
C31 C 0.3400(2) 0.7010(2) 0.05632(12) 0.0587(6) Uani 1 1 d . . . . .
H31 H 0.341997 0.758261 0.037694 0.070 Uiso 1 1 calc R U . . .
C35 C 0.0872(2) 0.51579(19) 0.15154(10) 0.0499(5) Uani 1 1 d . . . . .
H35 H 0.050765 0.555936 0.135795 0.060 Uiso 1 1 calc R U . . .
C87 C 0.5593(2) 0.8004(2) 0.16870(12) 0.0609(7) Uani 1 1 d . . . . .
C59 C 0.3585(2) 0.4493(2) 0.38248(11) 0.0510(6) Uani 1 1 d . . . . .
C58 C 0.3622(2) 0.3554(2) 0.37652(11) 0.0540(6) Uani 1 1 d . . . . .
H58 H 0.412275 0.329497 0.392563 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6220(2) 0.9639(2) 0.39236(13) 0.0605(7) Uani 1 1 d . . . . .
H20 H 0.680488 0.968048 0.416833 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2291(2) 0.23169(19) 0.10565(12) 0.0527(6) Uani 1 1 d . . . . .
C21 C 0.5801(2) 1.0383(2) 0.39166(13) 0.0630(7) Uani 1 1 d . . . . .
H21 H 0.611113 1.095261 0.414912 0.076 Uiso 1 1 calc R U . . .
C1 C 0.1937(2) 0.3433(2) 0.04721(12) 0.0548(6) Uani 1 1 d . . . . .
H1 H 0.204324 0.408621 0.037894 0.066 Uiso 1 1 calc R U . . .
C36 C 0.05616(19) 0.44253(19) 0.18694(11) 0.0491(5) Uani 1 1 d . . . . .
C7 C 0.3093(2) 0.1361(2) 0.17288(13) 0.0586(6) Uani 1 1 d . . . . .
H7 H 0.273956 0.075125 0.154224 0.070 Uiso 1 1 calc R U . . .
C52 C 0.1198(2) 0.10382(19) 0.25333(13) 0.0563(6) Uani 1 1 d . . . . .
C37 C -0.0382(2) 0.4053(2) 0.21080(11) 0.0508(5) Uani 1 1 d . . . . .
C25 C 0.6064(2) 0.4078(2) 0.08882(12) 0.0575(6) Uani 1 1 d . . . . .
H25 H 0.646486 0.365641 0.090190 0.069 Uiso 1 1 calc R U . . .
C60 C 0.4225(2) 0.5369(2) 0.41285(11) 0.0541(6) Uani 1 1 d . . . . .
F16A F 0.5951(4) 0.1674(4) 0.04321(18) 0.1471(17) Uani 0.8 1 d D . P B 1
C80 C 0.1939(2) 0.6569(2) 0.27543(12) 0.0561(6) Uani 1 1 d . . . . .
C61 C 0.5189(2) 0.5549(3) 0.44013(12) 0.0643(7) Uani 1 1 d . . . . .
H61 H 0.551354 0.506343 0.440504 0.077 Uiso 1 1 calc R U . . .
C15 C 0.6926(2) 0.6470(2) 0.34631(12) 0.0592(6) Uani 1 1 d . . . . .
H15 H 0.715816 0.592336 0.343588 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3795(2) 0.1432(2) 0.21851(13) 0.0615(7) Uani 1 1 d . . . . .
H8 H 0.393095 0.086409 0.230780 0.074 Uiso 1 1 calc R U . . .
C55 C 0.2693(2) 0.1323(2) 0.34015(13) 0.0618(7) Uani 1 1 d . . . . .
H55 H 0.320833 0.143554 0.370237 0.074 Uiso 1 1 calc R U . . .
C42 C -0.0952(2) 0.2517(2) 0.32611(12) 0.0548(6) Uani 1 1 d . . . . .
N24 N 0.6422(3) 0.6813(3) 0.19252(17) 0.1008(12) Uani 1 1 d . . . . .
C54 C 0.2236(3) 0.0407(2) 0.31562(15) 0.0699(8) Uani 1 1 d . . . . .
H54 H 0.243189 -0.012392 0.329199 0.084 Uiso 1 1 calc R U . . .
C64 C 0.4222(2) 0.6929(2) 0.44009(11) 0.0591(7) Uani 1 1 d . . . . .
C43 C -0.1654(2) 0.2147(2) 0.36298(13) 0.0581(6) Uani 1 1 d . . . . .
H43 H -0.230495 0.222264 0.357398 0.070 Uiso 1 1 calc R U . . .
C2 C 0.1261(2) 0.2696(2) 0.01259(13) 0.0634(7) Uani 1 1 d . . . . .
H2 H 0.092336 0.284338 -0.020156 0.076 Uiso 1 1 calc R U . . .
C38 C -0.1294(2) 0.4198(2) 0.19054(13) 0.0610(7) Uani 1 1 d . . . . .
H38 H -0.133137 0.458372 0.159948 0.073 Uiso 1 1 calc R U . . .
C79 C 0.0989(2) 0.6111(2) 0.29638(13) 0.0615(7) Uani 1 1 d . . . . .
C63 C 0.5181(2) 0.7143(3) 0.46745(12) 0.0687(8) Uani 1 1 d . . . . .
H63 H 0.550035 0.775665 0.486436 0.082 Uiso 1 1 calc R U . . .
C26 C 0.6364(2) 0.4944(2) 0.06296(13) 0.0620(7) Uani 1 1 d . . . . .
H26 H 0.698284 0.513123 0.047283 0.074 Uiso 1 1 calc R U . . .
C69 C 0.1950(3) 0.7584(2) 0.40894(13) 0.0646(7) Uani 1 1 d . . . . .
H69 H 0.129173 0.728124 0.390713 0.077 Uiso 1 1 calc R U . . .
C81 C 0.2267(2) 0.7134(2) 0.23073(12) 0.0584(6) Uani 1 1 d . . . . .
H81 H 0.186529 0.734761 0.203326 0.070 Uiso 1 1 calc R U . . .
C62 C 0.5668(2) 0.6452(3) 0.46678(13) 0.0693(8) Uani 1 1 d . . . . .
H62 H 0.633446 0.659585 0.484667 0.083 Uiso 1 1 calc R U . . .
C82 C 0.3281(2) 0.73089(19) 0.23507(11) 0.0533(6) Uani 1 1 d . . . . .
C53 C 0.1493(3) 0.0251(2) 0.27141(14) 0.0662(8) Uani 1 1 d . . . . .
H53 H 0.119159 -0.037639 0.253782 0.079 Uiso 1 1 calc R U . . .
C4 C 0.1614(2) 0.1550(2) 0.07322(14) 0.0633(7) Uani 1 1 d . . . . .
H4A H 0.151495 0.090002 0.083068 0.076 Uiso 1 1 calc R U . . .
C88 C 0.6459(2) 0.7614(2) 0.16651(14) 0.0643(7) Uani 1 1 d . . . . .
N25 N 0.3675(3) 0.2176(3) 0.0029(2) 0.1141(14) Uani 1 1 d . . . . .
C65 C 0.3560(2) 0.7536(2) 0.43801(12) 0.0607(7) Uani 1 1 d . . . . .
C17 C 0.7150(2) 0.8085(2) 0.37922(13) 0.0615(7) Uani 1 1 d . . . . .
H17 H 0.755043 0.867033 0.399004 0.074 Uiso 1 1 calc R U . . .
C3 C 0.1088(2) 0.1744(2) 0.02661(15) 0.0690(8) Uani 1 1 d . . . . .
H3 H 0.061139 0.123039 0.004247 0.083 Uiso 1 1 calc R U . . .
C44 C -0.1397(2) 0.1675(2) 0.40730(14) 0.0628(7) Uani 1 1 d . . . . .
H44 H -0.186545 0.142332 0.432848 0.075 Uiso 1 1 calc R U . . .
C40 C -0.2069(2) 0.3215(3) 0.26101(14) 0.0662(7) Uani 1 1 d . . . . .
H40 H -0.264649 0.292606 0.279197 0.079 Uiso 1 1 calc R U . . .
C74 C 0.0653(2) 0.4758(2) 0.41953(14) 0.0650(8) Uani 1 1 d . . . . .
C70 C 0.2057(3) 0.4740(2) 0.47839(13) 0.0657(7) Uani 1 1 d . . . . .
H70 H 0.276562 0.495733 0.488308 0.079 Uiso 1 1 calc R U . . .
C50 C 0.0022(3) 0.0204(2) 0.16965(16) 0.0719(8) Uani 1 1 d . . . . .
H50 H 0.025176 -0.034522 0.172705 0.086 Uiso 1 1 calc R U . . .
C75 C 0.0336(2) 0.5169(2) 0.36986(14) 0.0672(8) Uani 1 1 d . . . . .
C16 C 0.7508(2) 0.7304(2) 0.37575(14) 0.0661(7) Uani 1 1 d . . . . .
H16 H 0.815423 0.734310 0.393629 0.079 Uiso 1 1 calc R U . . .
C39 C -0.2133(2) 0.3764(3) 0.21640(14) 0.0691(8) Uani 1 1 d . . . . .
H39 H -0.276087 0.384441 0.203309 0.083 Uiso 1 1 calc R U . . .
C84 C 0.3952(3) 0.8650(2) 0.17422(14) 0.0683(8) Uani 1 1 d . . . . .
H84 H 0.337706 0.885494 0.176519 0.082 Uiso 1 1 calc R U . . .
C49 C -0.0697(3) 0.0230(2) 0.12702(17) 0.0789(9) Uani 1 1 d . . . . .
H49 H -0.094827 -0.029055 0.099808 0.095 Uiso 1 1 calc R U . . .
C22 C 0.4941(3) 1.0300(2) 0.35753(15) 0.0706(8) Uani 1 1 d . . . . .
H22A H 0.464420 1.080617 0.356417 0.085 Uiso 1 1 calc R U . . .
C66 C 0.3835(3) 0.8475(2) 0.46141(14) 0.0761(9) Uani 1 1 d . . . . .
H66 H 0.449532 0.876940 0.479561 0.091 Uiso 1 1 calc R U . . .
C95 C -0.0838(3) 0.3452(3) 0.03758(18) 0.0856(10) Uani 1 1 d . . . . .
H95A H -0.067841 0.330950 0.000867 0.128 Uiso 1 1 calc R U . . .
H95B H -0.143532 0.293831 0.046193 0.128 Uiso 1 1 calc R U . . .
H95C H -0.026663 0.348600 0.065021 0.128 Uiso 1 1 calc R U . . .
C47 C -0.0638(2) 0.1764(2) 0.16468(15) 0.0690(8) Uani 1 1 d . . . . .
H47 H -0.088148 0.230562 0.163094 0.083 Uiso 1 1 calc R U . . .
C48 C -0.1044(3) 0.1018(3) 0.12449(17) 0.0774(9) Uani 1 1 d . . . . .
H48 H -0.154562 0.105057 0.096071 0.093 Uiso 1 1 calc R U . . .
C46 C 0.0203(2) 0.1945(3) 0.37565(15) 0.0690(8) Uani 1 1 d . . . . .
H46 H 0.085677 0.187581 0.380545 0.083 Uiso 1 1 calc R U . . .
C85 C 0.4724(3) 0.9140(3) 0.14450(16) 0.0805(10) Uani 1 1 d . . . . .
H85 H 0.468520 0.969426 0.125603 0.097 Uiso 1 1 calc R U . . .
C67 C 0.3154(4) 0.8975(3) 0.45826(15) 0.0837(11) Uani 1 1 d . . . . .
H67 H 0.333650 0.962035 0.473641 0.100 Uiso 1 1 calc R U . . .
C94 C 0.3646(3) 0.1407(4) 0.0123(2) 0.0907(11) Uani 1 1 d . . . . .
C73 C 0.0018(3) 0.4135(2) 0.45185(17) 0.0790(10) Uani 1 1 d . . . . .
H73 H -0.069184 0.393993 0.442306 0.095 Uiso 1 1 calc R U . . .
C77 C -0.0761(3) 0.5689(4) 0.30446(18) 0.0898(12) Uani 1 1 d . . . . .
H77 H -0.141488 0.571154 0.291598 0.108 Uiso 1 1 calc R U . . .
C78 C 0.0043(3) 0.6159(3) 0.27649(15) 0.0779(10) Uani 1 1 d . . . . .
H78 H -0.004761 0.650330 0.244751 0.094 Uiso 1 1 calc R U . . .
C68 C 0.2192(3) 0.8523(2) 0.43225(15) 0.0766(9) Uani 1 1 d . . . . .
H68 H 0.170069 0.885081 0.430315 0.092 Uiso 1 1 calc R U . . .
C86 C 0.5550(3) 0.8821(3) 0.14233(16) 0.0785(9) Uani 1 1 d . . . . .
H86 H 0.608716 0.916570 0.122662 0.094 Uiso 1 1 calc R U . . .
C23 C 0.4518(3) 0.9455(3) 0.32465(17) 0.0827(11) Uani 1 1 d . . . . .
H23 H 0.390430 0.937955 0.301952 0.099 Uiso 1 1 calc R U . . .
C72 C 0.0425(3) 0.3799(3) 0.49805(19) 0.0893(12) Uani 1 1 d . . . . .
H72 H 0.000026 0.335468 0.519984 0.107 Uiso 1 1 calc R U . . .
C45 C -0.0449(2) 0.1569(2) 0.41450(15) 0.0699(8) Uani 1 1 d . . . . .
H45 H -0.024992 0.124945 0.445034 0.084 Uiso 1 1 calc R U . . .
C91 C 0.7986(3) 0.6819(3) 0.16377(19) 0.0902(11) Uani 1 1 d . . . . .
H91 H 0.852839 0.655516 0.165906 0.108 Uiso 1 1 calc R U . . .
C76 C -0.0636(3) 0.5188(3) 0.35063(17) 0.0827(11) Uani 1 1 d . . . . .
H76 H -0.119784 0.486185 0.369138 0.099 Uiso 1 1 calc R U . . .
C71 C 0.1446(3) 0.4113(3) 0.51202(16) 0.0808(10) Uani 1 1 d . . . . .
H71 H 0.173507 0.390350 0.544384 0.097 Uiso 1 1 calc R U . . .
B3 B 0.6562(2) 0.3357(2) 0.40501(14) 0.0585(7) Uani 1 1 d D . . . .
C92 C 0.7156(3) 0.6419(4) 0.1900(2) 0.1004(14) Uani 1 1 d . . . . .
H92 H 0.709881 0.582893 0.207464 0.121 Uiso 1 1 calc R U . . .
B1 B 0.1934(3) 0.0930(3) 0.48081(16) 0.0661(8) Uani 1 1 d . . . . .
C89 C 0.7230(4) 0.7991(3) 0.1344(2) 0.1063(16) Uani 1 1 d . . . . .
H89 H 0.722295 0.851841 0.112182 0.128 Uiso 1 1 calc R U . . .
C90 C 0.8007(4) 0.7600(4) 0.1347(3) 0.1155(18) Uani 1 1 d . . . . .
H90 H 0.855763 0.788155 0.114454 0.139 Uiso 1 1 calc R U . . .
C93 C 0.3606(5) 0.0424(4) 0.0242(3) 0.1245(18) Uani 1 1 d . . . . .
H93A H 0.321740 -0.002037 -0.006659 0.187 Uiso 1 1 calc R U . . .
H93B H 0.328152 0.024597 0.057801 0.187 Uiso 1 1 calc R U . . .
H93C H 0.429155 0.038131 0.029622 0.187 Uiso 1 1 calc R U . . .
B4 B 0.6395(4) 0.1638(3) 0.0985(2) 0.0814(11) Uani 1 1 d D . . . .
N28A N 0.0060(7) 0.8023(6) 0.3410(6) 0.209(4) Uani 0.78 1 d D U P C 1
C100 C -0.0215(6) 0.8658(6) 0.3477(5) 0.155(3) Uani 0.78 1 d D U P C 1
C99A C -0.0504(5) 0.9486(5) 0.3567(4) 0.136(3) Uani 0.78 1 d D U P C 1
H99A H -0.096141 0.955235 0.325028 0.204 Uiso 0.78 1 calc R U P C 1
H99B H 0.009567 1.006151 0.361355 0.204 Uiso 0.78 1 calc R U P C 1
H99C H -0.084677 0.942438 0.390039 0.204 Uiso 0.78 1 calc R U P C 1
N27B N 0.7902(11) 0.9943(13) 0.2569(6) 0.206(6) Uani 0.7 1 d D U P D 1
C98B C 0.7298(8) 1.0308(8) 0.2505(4) 0.142(4) Uani 0.7 1 d D U P D 1
C97B C 0.6502(8) 1.0734(7) 0.2446(4) 0.151(4) Uani 0.7 1 d D U P D 1
H97A H 0.631778 1.079938 0.205464 0.226 Uiso 0.7 1 calc R U P D 1
H97B H 0.672955 1.137550 0.264033 0.226 Uiso 0.7 1 calc R U P D 1
H97C H 0.591513 1.031802 0.260396 0.226 Uiso 0.7 1 calc R U P D 1
N27A N 0.9147(17) 0.8418(16) 0.2711(11) 0.169(7) Uani 0.3 1 d D U P E 2
C98A C 0.8715(17) 0.8967(16) 0.2720(9) 0.131(6) Uani 0.3 1 d D U P E 2
C97A C 0.825(3) 0.973(2) 0.2729(16) 0.159(10) Uani 0.3 1 d D U P E 2
H97D H 0.847920 1.017502 0.243861 0.239 Uiso 0.3 1 calc R U P E 2
H97E H 0.843774 1.008953 0.308832 0.239 Uiso 0.3 1 calc R U P E 2
H97F H 0.751420 0.944375 0.266520 0.239 Uiso 0.3 1 calc R U P E 2
F13B F 0.6905(11) 0.1298(12) 0.1504(7) 0.134(5) Uani 0.2 1 d D U P B 2
F11B F 0.6713(15) 0.3379(16) 0.3530(5) 0.060(4) Uani 0.1 1 d D U P A 2
F10B F 0.5580(8) 0.2646(9) 0.4085(8) 0.058(4) Uani 0.1 1 d D U P A 2
F12B F 0.6453(15) 0.4192(9) 0.4121(8) 0.060(4) Uani 0.1 1 d D U P A 2
F15B F 0.565(2) 0.1823(19) 0.1219(13) 0.108(9) Uani 0.2 1 d D U P B 2
F16B F 0.7133(14) 0.2365(13) 0.0843(8) 0.087(6) Uani 0.2 1 d D U P B 2
F14B F 0.6117(17) 0.0924(13) 0.0682(8) 0.145(7) Uani 0.2 1 d D U P B 2
F5A F 0.1663(3) 0.8971(3) 0.14941(19) 0.1137(15) Uani 0.8 1 d D . P F 1
F6A F 0.0478(7) 0.8864(7) 0.0806(3) 0.164(4) Uani 0.8 1 d D . P F 1
F8A F 0.0689(4) 0.7517(3) 0.1115(3) 0.1204(18) Uani 0.8 1 d D . P F 1
F7A F 0.1836(4) 0.8444(3) 0.0655(2) 0.1365(15) Uani 0.8 1 d D . P F 1
B2A B 0.1158(5) 0.8466(4) 0.1011(4) 0.0731(17) Uani 0.8 1 d D . P F 1
C99B C -0.011(2) 0.766(3) 0.4005(15) 0.142(9) Uani 0.22 1 d D U P G 2
H99D H -0.062386 0.734049 0.370269 0.214 Uiso 0.22 1 calc R U P G 2
H99E H -0.015374 0.723907 0.431497 0.214 Uiso 0.22 1 calc R U P G 2
H99F H 0.056212 0.780276 0.387957 0.214 Uiso 0.22 1 calc R U P G 2
C1A C -0.022(4) 0.836(3) 0.4142(19) 0.205(11) Uani 0.22 1 d D U P G 2
N28B N -0.019(4) 0.895(3) 0.4624(18) 0.264(14) Uani 0.22 1 d D U P G 2
F7B F 0.0642(12) 0.8188(11) 0.1662(6) 0.117(5) Uani 0.2 1 d D U P H 2
F5B F 0.0347(14) 0.8871(13) 0.0830(7) 0.064(4) Uani 0.2 1 d D U P H 2
B2B B 0.0916(16) 0.8429(14) 0.1156(8) 0.070(9) Uani 0.2 1 d D U P H 2
F6B F 0.1849(12) 0.9097(15) 0.1173(8) 0.141(8) Uani 0.2 1 d D U P H 2
F8B F 0.0971(19) 0.7631(13) 0.0868(10) 0.140(9) Uani 0.2 1 d D U P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0012 '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 0.0000 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0089 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2722 0.6595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0022 0.0024 '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
N8 Fe0A N7 80.01(9) . . ?
N8 Fe0A N1 98.44(9) . . ?
N8 Fe0A N3 101.20(9) . . ?
N8 Fe0A N9 79.81(9) . . ?
N7 Fe0A N9 159.81(8) . . ?
N1 Fe0A N7 94.47(9) . . ?
N1 Fe0A N9 87.80(9) . . ?
N2 Fe0A N8 174.08(8) . . ?
N2 Fe0A N7 94.22(9) . . ?
N2 Fe0A N1 80.60(9) . . ?
N2 Fe0A N3 79.77(9) . . ?
N2 Fe0A N9 105.94(9) . . ?
N3 Fe0A N7 88.04(9) . . ?
N3 Fe0A N1 160.34(9) . . ?
N3 Fe0A N9 96.56(9) . . ?
N16 Fe0B N18 160.23(10) . . ?
N17 Fe0B N16 80.34(10) . . ?
N17 Fe0B N18 79.91(11) . . ?
N17 Fe0B N19 98.42(10) . . ?
N17 Fe0B N21 101.01(10) . . ?
N19 Fe0B N16 87.14(9) . . ?
N19 Fe0B N18 94.87(9) . . ?
N21 Fe0B N16 96.38(9) . . ?
N21 Fe0B N18 88.25(9) . . ?
N21 Fe0B N19 160.57(10) . . ?
N20 Fe0B N16 105.19(10) . . ?
N20 Fe0B N18 94.54(11) . . ?
N20 Fe0B N17 174.34(10) . . ?
N20 Fe0B N19 80.86(11) . . ?
N20 Fe0B N21 79.77(10) . . ?
N14 Fe0C N15 77.18(9) . . ?
N14 Fe0C N10 120.97(8) . . ?
N14 Fe0C N12 88.11(8) . . ?
N14 Fe0C N13 72.69(9) . . ?
N15 Fe0C N10 101.78(8) . . ?
N15 Fe0C N12 91.47(9) . . ?
N15 Fe0C N13 149.74(8) . . ?
N11 Fe0C N14 151.03(9) . . ?
N11 Fe0C N15 123.93(8) . . ?
N11 Fe0C N10 77.21(8) . . ?
N11 Fe0C N12 73.02(9) . . ?
N11 Fe0C N13 85.35(9) . . ?
N10 Fe0C N12 149.93(8) . . ?
N10 Fe0C N13 91.42(9) . . ?
N12 Fe0C N13 90.30(10) . . ?
C29 N8 Fe0A 119.78(17) . . ?
C33 N8 Fe0A 120.07(17) . . ?
C33 N8 C29 120.1(2) . . ?
C28 N7 Fe0A 114.42(16) . . ?
C24 N7 Fe0A 127.78(17) . . ?
C24 N7 C28 117.7(2) . . ?
C5 N1 Fe0A 114.63(18) . . ?
C1 N1 Fe0A 127.16(19) . . ?
C1 N1 C5 118.1(2) . . ?
C6 N2 Fe0A 118.97(18) . . ?
C6 N2 C10 120.9(2) . . ?
C10 N2 Fe0A 119.07(17) . . ?
C56 N14 Fe0C 116.64(17) . . ?
C56 N14 C52 120.6(2) . . ?
C52 N14 Fe0C 121.02(19) . . ?
N3 N4 H4 124.4 . . ?
N3 N4 C13 111.3(2) . . ?
C13 N4 H4 124.4 . . ?
N16 N15 Fe0C 140.18(16) . . ?
N16 N15 C57 106.7(2) . . ?
C57 N15 Fe0C 112.69(18) . . ?
N4 N3 Fe0A 138.94(16) . . ?
N4 N3 C11 105.8(2) . . ?
C11 N3 Fe0A 114.87(17) . . ?
N21 N22 H22 124.3 . . ?
N21 N22 C82 111.3(2) . . ?
C82 N22 H22 124.3 . . ?
C41 N11 Fe0C 120.52(18) . . ?
C37 N11 Fe0C 117.09(17) . . ?
C37 N11 C41 120.6(2) . . ?
C14 N5 C18 118.1(2) . . ?
N15 N16 Fe0B 137.75(16) . . ?
N15 N16 C59 107.9(2) . . ?
C59 N16 Fe0B 112.41(18) . . ?
N9 N10 Fe0C 139.80(15) . . ?
N9 N10 C36 106.8(2) . . ?
C36 N10 Fe0C 112.26(16) . . ?
C69 N18 Fe0B 127.2(2) . . ?
C69 N18 C65 118.3(3) . . ?
C65 N18 Fe0B 114.3(2) . . ?
N10 N9 Fe0A 138.12(15) . . ?
N10 N9 C34 107.73(19) . . ?
C34 N9 Fe0A 112.37(16) . . ?
C60 N17 Fe0B 119.58(19) . . ?
C64 N17 Fe0B 119.9(2) . . ?
C64 N17 C60 120.5(3) . . ?
C74 N19 Fe0B 114.4(2) . . ?
C70 N19 Fe0B 126.7(2) . . ?
C70 N19 C74 118.6(3) . . ?
N22 N21 Fe0B 138.39(17) . . ?
N22 N21 C80 106.0(2) . . ?
C80 N21 Fe0B 115.27(19) . . ?
C83 N23 C87 118.8(2) . . ?
C79 N20 Fe0B 118.7(2) . . ?
C75 N20 Fe0B 118.4(2) . . ?
C75 N20 C79 121.9(3) . . ?
C42 N12 Fe0C 115.02(18) . . ?
C46 N12 Fe0C 126.98(19) . . ?
C46 N12 C42 118.0(2) . . ?
C51 N13 Fe0C 114.9(2) . . ?
C47 N13 Fe0C 127.2(2) . . ?
C47 N13 C51 117.4(3) . . ?
N3 C11 C10 114.0(2) . . ?
N3 C11 C12 110.2(2) . . ?
C12 C11 C10 135.8(2) . . ?
N2 C6 C5 111.7(2) . . ?
N2 C6 C7 120.8(3) . . ?
C7 C6 C5 127.4(3) . . ?
N2 C10 C11 111.1(2) . . ?
N2 C10 C9 120.8(2) . . ?
C9 C10 C11 127.9(3) . . ?
N8 C29 C28 111.8(2) . . ?
N8 C29 C30 120.9(2) . . ?
C30 C29 C28 127.2(2) . . ?
C23 N6 C19 118.4(3) . . ?
N5 C18 C19 116.8(2) . . ?
N5 C18 C17 121.8(3) . . ?
C17 C18 C19 121.4(3) . . ?
N7 C28 C29 113.6(2) . . ?
N7 C28 C27 122.1(2) . . ?
C27 C28 C29 124.3(2) . . ?
N9 C34 C33 115.6(2) . . ?
N9 C34 C35 110.9(2) . . ?
C35 C34 C33 133.4(2) . . ?
N7 C24 H24 118.7 . . ?
N7 C24 C25 122.5(3) . . ?
C25 C24 H24 118.7 . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 H9 120.9 . . ?
N23 C83 C82 117.5(2) . . ?
N23 C83 C84 123.7(3) . . ?
C84 C83 C82 118.8(3) . . ?
N8 C33 C34 110.8(2) . . ?
N8 C33 C32 121.4(2) . . ?
C32 C33 C34 127.8(2) . . ?
N15 C57 C56 117.8(2) . . ?
C58 C57 N15 111.3(2) . . ?
C58 C57 C56 130.8(2) . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
N6 C19 C18 116.5(2) . . ?
N6 C19 C20 121.6(3) . . ?
C20 C19 C18 121.9(3) . . ?
N5 C14 C13 117.0(2) . . ?
N5 C14 C15 122.9(3) . . ?
C15 C14 C13 120.1(2) . . ?
N14 C56 C57 114.0(2) . . ?
N14 C56 C55 121.7(3) . . ?
C55 C56 C57 124.2(3) . . ?
C11 C12 H12 127.4 . . ?
C13 C12 C11 105.2(2) . . ?
C13 C12 H12 127.4 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.3(2) . . ?
C31 C32 H32 120.8 . . ?
N4 C13 C14 121.1(2) . . ?
N4 C13 C12 107.5(2) . . ?
C12 C13 C14 131.4(2) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 H27 120.4 . . ?
N26 C96 C95 178.8(4) . . ?
N11 C41 C42 114.0(2) . . ?
N11 C41 C40 120.3(3) . . ?
C40 C41 C42 125.7(3) . . ?
N13 C51 C52 115.1(3) . . ?
N13 C51 C50 121.7(3) . . ?
C50 C51 C52 123.1(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C34 C35 H35 128.3 . . ?
C36 C35 C34 103.5(2) . . ?
C36 C35 H35 128.3 . . ?
N23 C87 C88 117.0(2) . . ?
N23 C87 C86 120.9(3) . . ?
C86 C87 C88 122.1(3) . . ?
N16 C59 C58 110.2(2) . . ?
N16 C59 C60 115.4(2) . . ?
C58 C59 C60 134.4(3) . . ?
C57 C58 C59 103.7(2) . . ?
C57 C58 H58 128.1 . . ?
C59 C58 H58 128.1 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
N1 C5 C6 113.4(2) . . ?
N1 C5 C4 122.1(3) . . ?
C4 C5 C6 124.5(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(3) . . ?
C2 C1 H1 118.7 . . ?
N10 C36 C35 111.0(2) . . ?
N10 C36 C37 118.0(2) . . ?
C35 C36 C37 130.9(2) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 H7 120.9 . . ?
N14 C52 C51 114.3(2) . . ?
N14 C52 C53 120.6(3) . . ?
C53 C52 C51 125.0(3) . . ?
N11 C37 C36 113.5(2) . . ?
N11 C37 C38 121.5(3) . . ?
C38 C37 C36 124.9(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
N17 C60 C59 110.9(2) . . ?
N17 C60 C61 120.6(3) . . ?
C61 C60 C59 128.5(3) . . ?
N21 C80 C79 113.5(3) . . ?
N21 C80 C81 109.6(3) . . ?
C81 C80 C79 136.8(3) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 C60 118.6(3) . . ?
C62 C61 H61 120.7 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C56 C55 H55 121.1 . . ?
C54 C55 C56 117.9(3) . . ?
C54 C55 H55 121.1 . . ?
N12 C42 C41 115.4(2) . . ?
N12 C42 C43 121.6(3) . . ?
C43 C42 C41 123.0(2) . . ?
C88 N24 C92 119.6(3) . . ?
C55 C54 H54 119.7 . . ?
C55 C54 C53 120.7(3) . . ?
C53 C54 H54 119.7 . . ?
N17 C64 C63 121.0(3) . . ?
N17 C64 C65 111.4(3) . . ?
C63 C64 C65 127.6(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 117.9(3) . . ?
C39 C38 H38 121.0 . . ?
N20 C79 C80 111.5(2) . . ?
N20 C79 C78 120.8(3) . . ?
C78 C79 C80 127.7(3) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 C64 119.0(3) . . ?
C62 C63 H63 120.5 . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N18 C69 H69 119.0 . . ?
N18 C69 C68 122.0(3) . . ?
C68 C69 H69 119.0 . . ?
C80 C81 H81 127.2 . . ?
C82 C81 C80 105.5(2) . . ?
C82 C81 H81 127.2 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(3) . . ?
C63 C62 H62 119.8 . . ?
N22 C82 C83 119.8(2) . . ?
N22 C82 C81 107.6(3) . . ?
C81 C82 C83 132.6(3) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.5(3) . . ?
C54 C53 H53 120.8 . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4A 120.5 . . ?
N24 C88 C87 117.5(3) . . ?
N24 C88 C89 119.1(3) . . ?
C89 C88 C87 123.1(3) . . ?
N18 C65 C64 114.0(2) . . ?
N18 C65 C66 121.6(3) . . ?
C66 C65 C64 124.4(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17 120.4 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.1(3) . . ?
C39 C40 H40 120.5 . . ?
N19 C74 C75 113.0(3) . . ?
N19 C74 C73 121.4(4) . . ?
C73 C74 C75 125.6(3) . . ?
N19 C70 H70 119.1 . . ?
N19 C70 C71 121.8(4) . . ?
C71 C70 H70 119.1 . . ?
C51 C50 H50 120.3 . . ?
C49 C50 C51 119.5(3) . . ?
C49 C50 H50 120.3 . . ?
N20 C75 C74 112.6(3) . . ?
N20 C75 C76 119.1(4) . . ?
C76 C75 C74 128.2(3) . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C83 C84 H84 121.7 . . ?
C85 C84 C83 116.6(3) . . ?
C85 C84 H84 121.7 . . ?
C50 C49 H49 120.4 . . ?
C48 C49 C50 119.2(3) . . ?
C48 C49 H49 120.4 . . ?
C21 C22 H22A 121.1 . . ?
C21 C22 C23 117.7(3) . . ?
C23 C22 H22A 121.1 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 119.9(4) . . ?
C67 C66 H66 120.0 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N13 C47 H47 117.9 . . ?
N13 C47 C48 124.2(3) . . ?
C48 C47 H47 117.9 . . ?
C49 C48 C47 117.9(3) . . ?
C49 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
N12 C46 H46 118.1 . . ?
N12 C46 C45 123.8(3) . . ?
C45 C46 H46 118.1 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0(3) . . ?
C86 C85 H85 120.0 . . ?
C66 C67 H67 120.6 . . ?
C66 C67 C68 118.8(3) . . ?
C68 C67 H67 120.6 . . ?
N25 C94 C93 179.8(5) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 C74 119.3(4) . . ?
C72 C73 H73 120.3 . . ?
C78 C77 H77 119.2 . . ?
C76 C77 H77 119.2 . . ?
C76 C77 C78 121.5(3) . . ?
C79 C78 H78 121.1 . . ?
C77 C78 C79 117.8(4) . . ?
C77 C78 H78 121.1 . . ?
C69 C68 H68 120.3 . . ?
C67 C68 C69 119.4(4) . . ?
C67 C68 H68 120.3 . . ?
C87 C86 C85 119.9(3) . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
N6 C23 C22 123.4(3) . . ?
N6 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C73 C72 H72 120.3 . . ?
C71 C72 C73 119.4(3) . . ?
C71 C72 H72 120.3 . . ?
C44 C45 C46 117.9(3) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C92 C91 H91 121.3 . . ?
C90 C91 H91 121.3 . . ?
C90 C91 C92 117.4(4) . . ?
C75 C76 H76 120.5 . . ?
C77 C76 C75 118.9(4) . . ?
C77 C76 H76 120.5 . . ?
C70 C71 H71 120.3 . . ?
C72 C71 C70 119.4(4) . . ?
C72 C71 H71 120.3 . . ?
F9 B3 F11A 111.5(3) . . ?
F9 B3 F12A 107.6(3) . . ?
F9 B3 F10B 103.5(6) . . ?
F11A B3 F12A 102.2(3) . . ?
F10A B3 F9 111.5(3) . . ?
F10A B3 F11A 117.1(3) . . ?
F10A B3 F12A 106.0(3) . . ?
F11B B3 F9 116.0(7) . . ?
F11B B3 F10B 107.2(13) . . ?
F12B B3 F9 122.9(8) . . ?
F12B B3 F11B 99.7(12) . . ?
F12B B3 F10B 106.5(11) . . ?
N24 C92 C91 123.5(4) . . ?
N24 C92 H92 118.3 . . ?
C91 C92 H92 118.3 . . ?
F2 B1 F4 109.1(3) . . ?
F2 B1 F1 109.3(3) . . ?
F4 B1 F1 106.5(3) . . ?
F3 B1 F2 110.7(3) . . ?
F3 B1 F4 112.0(3) . . ?
F3 B1 F1 109.2(3) . . ?
C88 C89 H89 120.1 . . ?
C90 C89 C88 119.9(4) . . ?
C90 C89 H89 120.1 . . ?
C91 C90 C89 119.9(4) . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
F15A B4 F13A 111.5(6) . . ?
F15A B4 F14A 114.8(5) . . ?
F15A B4 F16A 106.5(6) . . ?
F13A B4 F16A 105.9(5) . . ?
F14A B4 F13A 112.0(5) . . ?
F14A B4 F16A 105.5(5) . . ?
F15B B4 F13B 97.8(15) . . ?
F16B B4 F13B 102.3(11) . . ?
F16B B4 F15B 119.1(15) . . ?
F14B B4 F13B 102.8(12) . . ?
F14B B4 F15B 113.5(16) . . ?
F14B B4 F16B 116.7(13) . . ?
N28A C100 C99A 176.8(10) . . ?
C100 C99A H99A 109.5 . . ?
C100 C99A H99B 109.5 . . ?
C100 C99A H99C 109.5 . . ?
H99A C99A H99B 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
N27B C98B C97B 176.7(14) . . ?
C98B C97B H97A 109.5 . . ?
C98B C97B H97B 109.5 . . ?
C98B C97B H97C 109.5 . . ?
H97A C97B H97B 109.5 . . ?
H97A C97B H97C 109.5 . . ?
H97B C97B H97C 109.5 . . ?
N27A C98A C97A 175(3) . . ?
C98A C97A H97D 109.5 . . ?
C98A C97A H97E 109.5 . . ?
C98A C97A H97F 109.5 . . ?
H97D C97A H97E 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
F6A B2A F5A 109.5(6) . . ?
F6A B2A F8A 109.5(7) . . ?
F6A B2A F7A 112.8(8) . . ?
F8A B2A F5A 109.7(7) . . ?
F7A B2A F5A 109.4(6) . . ?
F7A B2A F8A 106.0(5) . . ?
H99D C99B H99E 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
C1A C99B H99D 109.5 . . ?
C1A C99B H99E 109.5 . . ?
C1A C99B H99F 109.5 . . ?
C99B C1A N28B 142(5) . . ?
F7B B2B F5B 117.6(15) . . ?
F7B B2B F6B 113.2(18) . . ?
F7B B2B F8B 110.0(17) . . ?
F6B B2B F5B 100.8(17) . . ?
F6B B2B F8B 105.4(17) . . ?
F8B B2B F5B 108.8(18) . . ?
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
Fe0A N8 1.910(2) . ?
Fe0A N7 2.002(2) . ?
Fe0A N1 1.980(2) . ?
Fe0A N2 1.906(2) . ?
Fe0A N3 1.974(2) . ?
Fe0A N9 2.023(2) . ?
Fe0B N16 2.005(2) . ?
Fe0B N18 2.005(2) . ?
Fe0B N17 1.905(2) . ?
Fe0B N19 1.979(2) . ?
Fe0B N21 1.975(2) . ?
Fe0B N20 1.893(2) . ?
Fe0C N14 2.121(2) . ?
Fe0C N15 2.146(2) . ?
Fe0C N11 2.114(2) . ?
Fe0C N10 2.148(2) . ?
Fe0C N12 2.269(2) . ?
Fe0C N13 2.294(3) . ?
F2 B1 1.380(4) . ?
F4 B1 1.386(4) . ?
F9 B3 1.360(4) . ?
F1 B1 1.398(5) . ?
N8 C29 1.348(3) . ?
N8 C33 1.348(3) . ?
F3 B1 1.356(4) . ?
N7 C28 1.371(3) . ?
N7 C24 1.349(3) . ?
F11A B3 1.370(4) . ?
F15A B4 1.327(8) . ?
N1 C5 1.365(3) . ?
N1 C1 1.336(4) . ?
N2 C6 1.347(3) . ?
N2 C10 1.355(3) . ?
N14 C56 1.333(4) . ?
N14 C52 1.350(4) . ?
N4 H4 0.8800 . ?
N4 N3 1.334(3) . ?
N4 C13 1.355(3) . ?
N15 N16 1.352(3) . ?
N15 C57 1.373(3) . ?
F13A B4 1.357(7) . ?
N3 C11 1.362(3) . ?
N22 H22 0.8800 . ?
N22 N21 1.341(3) . ?
N22 C82 1.355(3) . ?
N11 C41 1.348(3) . ?
N11 C37 1.338(3) . ?
N5 C18 1.354(4) . ?
N5 C14 1.343(3) . ?
N16 C59 1.369(3) . ?
F14A B4 1.332(5) . ?
N10 N9 1.357(3) . ?
N10 C36 1.377(3) . ?
N18 C69 1.342(4) . ?
N18 C65 1.363(4) . ?
N9 C34 1.361(3) . ?
F10A B3 1.326(4) . ?
N17 C60 1.354(4) . ?
N17 C64 1.353(4) . ?
N19 C74 1.364(4) . ?
N19 C70 1.340(4) . ?
N21 C80 1.347(3) . ?
F12A B3 1.402(4) . ?
N23 C83 1.323(4) . ?
N23 C87 1.357(4) . ?
N20 C79 1.360(4) . ?
N20 C75 1.347(4) . ?
N12 C42 1.348(3) . ?
N12 C46 1.328(4) . ?
N13 C51 1.354(4) . ?
N13 C47 1.337(4) . ?
N26 C96 1.134(4) . ?
C11 C10 1.444(4) . ?
C11 C12 1.387(4) . ?
C6 C5 1.466(4) . ?
C6 C7 1.395(4) . ?
C10 C9 1.394(3) . ?
C29 C28 1.466(4) . ?
C29 C30 1.382(4) . ?
N6 C19 1.337(4) . ?
N6 C23 1.336(4) . ?
C18 C19 1.496(4) . ?
C18 C17 1.386(4) . ?
C28 C27 1.389(4) . ?
C34 C33 1.450(4) . ?
C34 C35 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(4) . ?
C83 C82 1.479(4) . ?
C83 C84 1.406(4) . ?
C33 C32 1.392(3) . ?
C57 C56 1.462(4) . ?
C57 C58 1.371(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C19 C20 1.392(4) . ?
C14 C13 1.467(4) . ?
C14 C15 1.391(4) . ?
C56 C55 1.398(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.376(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.377(4) . ?
C96 C95 1.446(5) . ?
C41 C42 1.478(4) . ?
C41 C40 1.399(4) . ?
C51 C52 1.472(5) . ?
C51 C50 1.391(5) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(4) . ?
C87 C88 1.496(5) . ?
C87 C86 1.377(4) . ?
C59 C58 1.386(4) . ?
C59 C60 1.446(4) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.380(4) . ?
C5 C4 1.388(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(4) . ?
C36 C37 1.456(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C52 C53 1.396(4) . ?
C37 C38 1.404(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C60 C61 1.391(4) . ?
F16A B4 1.438(6) . ?
C80 C79 1.446(4) . ?
C80 C81 1.409(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(5) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.379(5) . ?
C42 C43 1.396(4) . ?
N24 C88 1.327(4) . ?
N24 C92 1.330(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.385(5) . ?
C64 C63 1.381(4) . ?
C64 C65 1.463(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(5) . ?
C79 C78 1.390(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.378(5) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.393(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.360(4) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.375(5) . ?
C88 C89 1.384(5) . ?
N25 C94 1.135(6) . ?
C65 C66 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.381(4) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.381(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.375(5) . ?
C74 C75 1.452(5) . ?
C74 C73 1.384(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.383(5) . ?
C75 C76 1.408(5) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.383(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.376(5) . ?
C22 H22A 0.9500 . ?
C22 C23 1.384(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.365(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.385(5) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.390(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.381(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(6) . ?
C94 C93 1.448(7) . ?
C73 H73 0.9500 . ?
C73 C72 1.379(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.382(6) . ?
C77 C76 1.380(6) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.367(6) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.364(6) . ?
C91 C90 1.345(7) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
B3 F11B 1.310(11) . ?
B3 F10B 1.457(11) . ?
B3 F12B 1.278(10) . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.378(6) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
B4 F13B 1.556(14) . ?
B4 F15B 1.34(2) . ?
B4 F16B 1.313(13) . ?
B4 F14B 1.198(17) . ?
N28A C100 1.120(7) . ?
C100 C99A 1.402(7) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.132(8) . ?
C98B C97B 1.432(8) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
N27A C98A 1.143(8) . ?
C98A C97A 1.453(9) . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
F5A B2A 1.379(8) . ?
F6A B2A 1.326(8) . ?
F8A B2A 1.372(7) . ?
F7A B2A 1.362(9) . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C99B C1A 1.12(2) . ?
C1A N28B 1.43(2) . ?
F7B B2B 1.353(18) . ?
F5B B2B 1.38(2) . ?
B2B F6B 1.364(19) . ?
B2B F8B 1.370(16) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe0A N8 C29 C28 2.0(3) . . . . ?
Fe0A N8 C29 C30 179.0(2) . . . . ?
Fe0A N8 C33 C34 0.3(3) . . . . ?
Fe0A N8 C33 C32 -179.4(2) . . . . ?
Fe0A N7 C28 C29 -6.7(3) . . . . ?
Fe0A N7 C28 C27 173.6(2) . . . . ?
Fe0A N7 C24 C25 -173.8(2) . . . . ?
Fe0A N1 C5 C6 -7.2(3) . . . . ?
Fe0A N1 C5 C4 174.0(2) . . . . ?
Fe0A N1 C1 C2 -174.5(2) . . . . ?
Fe0A N2 C6 C5 -7.3(3) . . . . ?
Fe0A N2 C6 C7 168.7(2) . . . . ?
Fe0A N2 C10 C11 9.1(3) . . . . ?
Fe0A N2 C10 C9 -167.74(19) . . . . ?
Fe0A N3 C11 C10 -6.1(3) . . . . ?
Fe0A N3 C11 C12 172.76(16) . . . . ?
Fe0A N9 C34 C33 -12.7(3) . . . . ?
Fe0A N9 C34 C35 165.77(17) . . . . ?
Fe0B N16 C59 C58 165.27(17) . . . . ?
Fe0B N16 C59 C60 -13.2(3) . . . . ?
Fe0B N18 C69 C68 -174.7(2) . . . . ?
Fe0B N18 C65 C64 -6.3(3) . . . . ?
Fe0B N18 C65 C66 174.7(2) . . . . ?
Fe0B N17 C60 C59 -0.1(3) . . . . ?
Fe0B N17 C60 C61 -179.7(2) . . . . ?
Fe0B N17 C64 C63 -179.9(2) . . . . ?
Fe0B N17 C64 C65 2.7(3) . . . . ?
Fe0B N19 C74 C75 -7.9(3) . . . . ?
Fe0B N19 C74 C73 171.9(2) . . . . ?
Fe0B N19 C70 C71 -171.1(2) . . . . ?
Fe0B N21 C80 C79 -7.0(3) . . . . ?
Fe0B N21 C80 C81 173.07(17) . . . . ?
Fe0B N20 C79 C80 9.3(3) . . . . ?
Fe0B N20 C79 C78 -168.1(2) . . . . ?
Fe0B N20 C75 C74 -7.4(3) . . . . ?
Fe0B N20 C75 C76 169.1(2) . . . . ?
Fe0C N14 C56 C57 -14.1(3) . . . . ?
Fe0C N14 C56 C55 162.9(2) . . . . ?
Fe0C N14 C52 C51 16.1(3) . . . . ?
Fe0C N14 C52 C53 -163.5(2) . . . . ?
Fe0C N15 N16 Fe0B 27.9(4) . . . . ?
Fe0C N15 N16 C59 -169.95(19) . . . . ?
Fe0C N15 C57 C56 -6.1(3) . . . . ?
Fe0C N15 C57 C58 173.38(17) . . . . ?
Fe0C N11 C41 C42 16.3(3) . . . . ?
Fe0C N11 C41 C40 -164.1(2) . . . . ?
Fe0C N11 C37 C36 -13.3(3) . . . . ?
Fe0C N11 C37 C38 164.1(2) . . . . ?
Fe0C N10 N9 Fe0A 32.7(4) . . . . ?
Fe0C N10 N9 C34 -164.5(2) . . . . ?
Fe0C N10 C36 C35 169.59(17) . . . . ?
Fe0C N10 C36 C37 -10.3(3) . . . . ?
Fe0C N12 C42 C41 -2.5(3) . . . . ?
Fe0C N12 C42 C43 179.3(2) . . . . ?
Fe0C N12 C46 C45 179.6(3) . . . . ?
Fe0C N13 C51 C52 6.7(3) . . . . ?
Fe0C N13 C51 C50 -172.4(2) . . . . ?
Fe0C N13 C47 C48 170.3(3) . . . . ?
N8 C29 C28 N7 3.2(3) . . . . ?
N8 C29 C28 C27 -177.1(3) . . . . ?
N8 C29 C30 C31 0.4(4) . . . . ?
N8 C33 C32 C31 0.3(4) . . . . ?
N7 C28 C27 C26 1.1(4) . . . . ?
N7 C24 C25 C26 0.5(4) . . . . ?
N1 C5 C4 C3 0.8(4) . . . . ?
N1 C1 C2 C3 1.3(4) . . . . ?
N2 C6 C5 N1 9.2(3) . . . . ?
N2 C6 C5 C4 -172.1(3) . . . . ?
N2 C6 C7 C8 -1.3(4) . . . . ?
N2 C10 C9 C8 -0.5(4) . . . . ?
N14 C56 C55 C54 1.3(4) . . . . ?
N14 C52 C53 C54 1.2(4) . . . . ?
N4 N3 C11 C10 179.45(19) . . . . ?
N4 N3 C11 C12 -1.7(3) . . . . ?
N15 N16 C59 C58 -1.9(3) . . . . ?
N15 N16 C59 C60 179.7(2) . . . . ?
N15 C57 C56 N14 13.5(3) . . . . ?
N15 C57 C56 C55 -163.4(2) . . . . ?
N15 C57 C58 C59 -0.4(3) . . . . ?
N3 N4 C13 C14 179.5(2) . . . . ?
N3 N4 C13 C12 -0.8(3) . . . . ?
N3 C11 C10 N2 -1.5(3) . . . . ?
N3 C11 C10 C9 175.0(2) . . . . ?
N3 C11 C12 C13 1.2(3) . . . . ?
N22 N21 C80 C79 178.8(2) . . . . ?
N22 N21 C80 C81 -1.2(3) . . . . ?
N11 C41 C42 N12 -8.2(4) . . . . ?
N11 C41 C42 C43 170.0(3) . . . . ?
N11 C41 C40 C39 0.8(5) . . . . ?
N11 C37 C38 C39 0.2(5) . . . . ?
N5 C18 C19 N6 -10.4(4) . . . . ?
N5 C18 C19 C20 169.3(3) . . . . ?
N5 C18 C17 C16 -1.0(5) . . . . ?
N5 C14 C13 N4 30.5(3) . . . . ?
N5 C14 C13 C12 -149.1(3) . . . . ?
N5 C14 C15 C16 -1.6(4) . . . . ?
N16 Fe0B N20 C79 -104.2(2) . . . . ?
N16 Fe0B N20 C75 87.0(2) . . . . ?
N16 N15 C57 C56 179.8(2) . . . . ?
N16 N15 C57 C58 -0.7(3) . . . . ?
N16 C59 C58 C57 1.4(3) . . . . ?
N16 C59 C60 N17 9.0(3) . . . . ?
N16 C59 C60 C61 -171.5(3) . . . . ?
N10 N9 C34 C33 179.6(2) . . . . ?
N10 N9 C34 C35 -1.9(3) . . . . ?
N10 C36 C37 N11 15.8(4) . . . . ?
N10 C36 C37 C38 -161.5(3) . . . . ?
N18 Fe0B N20 C79 77.1(2) . . . . ?
N18 Fe0B N20 C75 -91.7(2) . . . . ?
N18 C69 C68 C67 0.9(5) . . . . ?
N18 C65 C66 C67 0.3(5) . . . . ?
N9 N10 C36 C35 -0.7(3) . . . . ?
N9 N10 C36 C37 179.3(2) . . . . ?
N9 C34 C33 N8 8.5(3) . . . . ?
N9 C34 C33 C32 -171.9(3) . . . . ?
N9 C34 C35 C36 1.4(3) . . . . ?
N17 C60 C61 C62 -0.5(4) . . . . ?
N17 C64 C63 C62 -0.3(4) . . . . ?
N17 C64 C65 N18 2.6(3) . . . . ?
N17 C64 C65 C66 -178.5(3) . . . . ?
N19 Fe0B N20 C79 171.3(2) . . . . ?
N19 Fe0B N20 C75 2.5(2) . . . . ?
N19 C74 C75 N20 9.8(3) . . . . ?
N19 C74 C75 C76 -166.3(3) . . . . ?
N19 C74 C73 C72 0.1(5) . . . . ?
N19 C70 C71 C72 -0.2(5) . . . . ?
N21 Fe0B N20 C79 -10.32(19) . . . . ?
N21 Fe0B N20 C75 -179.1(2) . . . . ?
N21 N22 C82 C83 -179.3(2) . . . . ?
N21 N22 C82 C81 0.2(3) . . . . ?
N21 C80 C79 N20 -1.1(3) . . . . ?
N21 C80 C79 C78 176.1(3) . . . . ?
N21 C80 C81 C82 1.3(3) . . . . ?
N23 C83 C82 N22 32.5(4) . . . . ?
N23 C83 C82 C81 -146.8(3) . . . . ?
N23 C83 C84 C85 -2.0(5) . . . . ?
N23 C87 C88 N24 0.3(5) . . . . ?
N23 C87 C88 C89 173.5(4) . . . . ?
N23 C87 C86 C85 -0.6(6) . . . . ?
N20 C79 C78 C77 -0.6(5) . . . . ?
N20 C75 C76 C77 -1.2(5) . . . . ?
N12 C42 C43 C44 2.0(5) . . . . ?
N12 C46 C45 C44 -0.3(6) . . . . ?
N13 C51 C52 N14 -14.4(4) . . . . ?
N13 C51 C52 C53 165.2(3) . . . . ?
N13 C51 C50 C49 1.5(5) . . . . ?
N13 C47 C48 C49 0.5(6) . . . . ?
C11 C10 C9 C8 -176.8(3) . . . . ?
C11 C12 C13 N4 -0.3(3) . . . . ?
C11 C12 C13 C14 179.4(3) . . . . ?
C6 N2 C10 C11 177.2(2) . . . . ?
C6 N2 C10 C9 0.4(4) . . . . ?
C6 C5 C4 C3 -177.9(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C10 N2 C6 C5 -175.5(2) . . . . ?
C10 N2 C6 C7 0.6(4) . . . . ?
C10 C11 C12 C13 179.7(3) . . . . ?
C10 C9 C8 C7 -0.2(4) . . . . ?
C29 N8 C33 C34 178.4(2) . . . . ?
C29 N8 C33 C32 -1.2(4) . . . . ?
C29 C28 C27 C26 -178.6(3) . . . . ?
C29 C30 C31 C32 -1.4(4) . . . . ?
N6 C19 C20 C21 -2.4(5) . . . . ?
C18 N5 C14 C13 -177.6(2) . . . . ?
C18 N5 C14 C15 1.6(4) . . . . ?
C18 C19 C20 C21 177.9(3) . . . . ?
C18 C17 C16 C15 1.0(5) . . . . ?
C28 N7 C24 C25 1.5(4) . . . . ?
C28 C29 C30 C31 177.0(3) . . . . ?
C28 C27 C26 C25 1.0(5) . . . . ?
C34 C33 C32 C31 -179.3(3) . . . . ?
C34 C35 C36 N10 -0.4(3) . . . . ?
C34 C35 C36 C37 179.5(3) . . . . ?
C24 N7 C28 C29 177.4(2) . . . . ?
C24 N7 C28 C27 -2.3(4) . . . . ?
C24 C25 C26 C27 -1.8(5) . . . . ?
C83 N23 C87 C88 179.3(3) . . . . ?
C83 N23 C87 C86 -1.5(5) . . . . ?
C83 C84 C85 C86 -0.3(6) . . . . ?
C33 N8 C29 C28 -176.2(2) . . . . ?
C33 N8 C29 C30 0.9(4) . . . . ?
C33 C34 C35 C36 179.5(3) . . . . ?
C33 C32 C31 C30 1.0(4) . . . . ?
C57 N15 N16 Fe0B -160.62(19) . . . . ?
C57 N15 N16 C59 1.5(3) . . . . ?
C57 C56 C55 C54 178.0(3) . . . . ?
C30 C29 C28 N7 -173.6(3) . . . . ?
C30 C29 C28 C27 6.1(4) . . . . ?
C19 N6 C23 C22 2.4(6) . . . . ?
C19 C18 C17 C16 179.3(3) . . . . ?
C19 C20 C21 C22 2.1(5) . . . . ?
C14 N5 C18 C19 179.5(2) . . . . ?
C14 N5 C18 C17 -0.2(4) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C56 N14 C52 C51 -179.6(2) . . . . ?
C56 N14 C52 C53 0.8(4) . . . . ?
C56 C57 C58 C59 179.0(3) . . . . ?
C56 C55 C54 C53 0.7(4) . . . . ?
C12 C11 C10 N2 180.0(3) . . . . ?
C12 C11 C10 C9 -3.5(5) . . . . ?
C13 N4 N3 Fe0A -170.78(19) . . . . ?
C13 N4 N3 C11 1.5(3) . . . . ?
C13 C14 C15 C16 177.5(3) . . . . ?
C41 N11 C37 C36 -178.0(2) . . . . ?
C41 N11 C37 C38 -0.6(4) . . . . ?
C41 C42 C43 C44 -176.1(3) . . . . ?
C41 C40 C39 C38 -1.2(5) . . . . ?
C51 N13 C47 C48 -1.2(5) . . . . ?
C51 C52 C53 C54 -178.3(3) . . . . ?
C51 C50 C49 C48 -2.2(6) . . . . ?
C35 C34 C33 N8 -169.6(3) . . . . ?
C35 C34 C33 C32 10.1(5) . . . . ?
C35 C36 C37 N11 -164.1(3) . . . . ?
C35 C36 C37 C38 18.6(5) . . . . ?
C87 N23 C83 C82 -176.6(3) . . . . ?
C87 N23 C83 C84 2.9(4) . . . . ?
C87 C88 C89 C90 179.5(4) . . . . ?
C59 C60 C61 C62 179.9(3) . . . . ?
C58 C57 C56 N14 -165.9(3) . . . . ?
C58 C57 C56 C55 17.2(4) . . . . ?
C58 C59 C60 N17 -169.0(3) . . . . ?
C58 C59 C60 C61 10.6(5) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C5 N1 C1 C2 0.7(4) . . . . ?
C5 C6 C7 C8 174.0(3) . . . . ?
C5 C4 C3 C2 1.3(5) . . . . ?
C21 C22 C23 N6 -2.6(6) . . . . ?
C1 N1 C5 C6 177.0(2) . . . . ?
C1 N1 C5 C4 -1.8(4) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C36 N10 N9 Fe0A -161.2(2) . . . . ?
C36 N10 N9 C34 1.6(3) . . . . ?
C36 C37 C38 C39 177.3(3) . . . . ?
C7 C6 C5 N1 -166.5(3) . . . . ?
C7 C6 C5 C4 12.3(4) . . . . ?
C52 N14 C56 C57 -179.0(2) . . . . ?
C52 N14 C56 C55 -2.1(4) . . . . ?
C52 C51 C50 C49 -177.5(3) . . . . ?
C37 N11 C41 C42 -179.6(2) . . . . ?
C37 N11 C41 C40 0.1(4) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C60 N17 C64 C63 1.7(4) . . . . ?
C60 N17 C64 C65 -175.7(2) . . . . ?
C60 C59 C58 C57 179.4(3) . . . . ?
C60 C61 C62 C63 1.9(4) . . . . ?
C80 C79 C78 C77 -177.6(3) . . . . ?
C80 C81 C82 N22 -0.9(3) . . . . ?
C80 C81 C82 C83 178.5(3) . . . . ?
C15 C14 C13 N4 -148.6(3) . . . . ?
C15 C14 C13 C12 31.8(4) . . . . ?
C55 C54 C53 C52 -1.9(5) . . . . ?
C42 N12 C46 C45 1.9(5) . . . . ?
C42 C41 C40 C39 -179.6(3) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
N24 C88 C89 C90 -7.3(8) . . . . ?
C64 N17 C60 C59 178.3(2) . . . . ?
C64 N17 C60 C61 -1.3(4) . . . . ?
C64 C63 C62 C61 -1.6(4) . . . . ?
C64 C65 C66 C67 -178.6(3) . . . . ?
C43 C44 C45 C46 -0.5(5) . . . . ?
C79 N20 C75 C74 -175.8(2) . . . . ?
C79 N20 C75 C76 0.6(4) . . . . ?
C79 C80 C81 C82 -178.7(3) . . . . ?
C63 C64 C65 N18 -174.6(3) . . . . ?
C63 C64 C65 C66 4.3(5) . . . . ?
C69 N18 C65 C64 178.1(2) . . . . ?
C69 N18 C65 C66 -0.9(4) . . . . ?
C81 C80 C79 N20 178.9(3) . . . . ?
C81 C80 C79 C78 -3.9(6) . . . . ?
C82 N22 N21 Fe0B -171.5(2) . . . . ?
C82 N22 N21 C80 0.6(3) . . . . ?
C82 C83 C84 C85 177.5(3) . . . . ?
C88 C87 C86 C85 178.5(3) . . . . ?
C88 N24 C92 C91 2.9(8) . . . . ?
C88 C89 C90 C91 3.8(9) . . . . ?
C65 N18 C69 C68 0.3(4) . . . . ?
C65 C64 C63 C62 176.7(3) . . . . ?
C65 C66 C67 C68 0.9(5) . . . . ?
C17 C18 C19 N6 169.3(3) . . . . ?
C17 C18 C19 C20 -11.0(4) . . . . ?
C40 C41 C42 N12 172.2(3) . . . . ?
C40 C41 C42 C43 -9.6(5) . . . . ?
C74 N19 C70 C71 2.2(4) . . . . ?
C74 C75 C76 C77 174.6(3) . . . . ?
C74 C73 C72 C71 2.0(5) . . . . ?
C70 N19 C74 C75 177.9(2) . . . . ?
C70 N19 C74 C73 -2.2(4) . . . . ?
C50 C51 C52 N14 164.7(3) . . . . ?
C50 C51 C52 C53 -15.7(5) . . . . ?
C50 C49 C48 C47 1.2(6) . . . . ?
C75 N20 C79 C80 177.7(2) . . . . ?
C75 N20 C79 C78 0.3(4) . . . . ?
C75 C74 C73 C72 179.9(3) . . . . ?
C84 C83 C82 N22 -147.0(3) . . . . ?
C84 C83 C82 C81 33.7(5) . . . . ?
C84 C85 C86 C87 1.5(6) . . . . ?
C66 C67 C68 C69 -1.5(5) . . . . ?
C47 N13 C51 C52 179.2(3) . . . . ?
C47 N13 C51 C50 0.1(4) . . . . ?
C46 N12 C42 C41 175.5(3) . . . . ?
C46 N12 C42 C43 -2.7(5) . . . . ?
C73 C74 C75 N20 -170.1(3) . . . . ?
C73 C74 C75 C76 13.9(5) . . . . ?
C73 C72 C71 C70 -2.0(5) . . . . ?
C78 C77 C76 C75 0.8(6) . . . . ?
C86 C87 C88 N24 -178.9(4) . . . . ?
C86 C87 C88 C89 -5.6(6) . . . . ?
C23 N6 C19 C18 179.9(3) . . . . ?
C23 N6 C19 C20 0.2(5) . . . . ?
C76 C77 C78 C79 0.1(6) . . . . ?
C92 N24 C88 C87 177.5(4) . . . . ?
C92 N24 C88 C89 4.0(7) . . . . ?
C92 C91 C90 C89 2.9(9) . . . . ?
C90 C91 C92 N24 -6.5(8) . . . . ?
