#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713875.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_7713875
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), C2 H3 N, 3(C2 N)'
_chemical_formula_sum            'C100 H65 B4 F16 Fe3 N28'
_chemical_formula_weight         2173.59
_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             2023-06-16
_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                90.42(3)
_cell_angle_beta                 95.68(3)
_cell_angle_gamma                109.16(3)
_cell_formula_units_Z            2
_cell_length_a                   14.240(3)
_cell_length_b                   14.630(3)
_cell_length_c                   24.860(5)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    310
_cell_measurement_theta_max      22.660
_cell_measurement_theta_min      1.286
_cell_volume                     4864(2)
_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      310
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type
'High Precision 1-Axis Goniostat at P11 beamline(Petra III, DESY)'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.906
_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       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66085
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.660
_diffrn_reflns_theta_min         1.286
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2206
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         17730
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0725
_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)+(0.1845P)²+0.1962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2299
_refine_ls_wR_factor_ref         0.2507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13405
_reflns_number_total             17730
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_310k
_cod_original_cell_volume        4863.8(19)
_cod_database_code               7713875
_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 F16B-F13B
 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
 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
 F6A-F7A \\sim F6B-F7B
 with sigma of 0.04
 F6A-F8A \\sim F6B-F8B
 with sigma of 0.04
 N24A-C91A \\sim N24B-C91A
 with sigma of 0.04
 N24A-C92A \\sim N24B-C92B
 with sigma of 0.02
 C91A-C92A \\sim C91A-C92B
 with sigma of 0.02
 C88-C92A \\sim C88-C92B
 with sigma of 0.04
 N24A-C88 \\sim N24B-C88
 with sigma of 0.02
 C91A-C89A \\sim C91B-C89B
 with sigma of 0.04
 C89A-C90A \\sim C89B-C90B
 with sigma of 0.02
 C91A-C92A \\sim C91B-C92A
 with sigma of 0.02
 C90A-C92B \\sim C90B-C92B
 with sigma of 0.04
 C88-C90A \\sim C88-C90B
 with sigma of 0.04
 C92A-C90A \\sim C92A-C90B
 with sigma of 0.04
 C91A-C92B \\sim C91B-C92B
 with sigma of 0.02
 C91A-C90A \\sim C91B-C90B
 with sigma of 0.02
 C88-C89A \\sim C88-C89B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
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
N24A \\sim C92A \\sim C89B \\sim C90B \\sim C91A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
N24B \\sim C92B \\sim C91B \\sim C90B \\sim C89B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C89A \\sim C90A \\sim C91A \\sim C92A \\sim N24A: 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: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7B) \\sim Ueq, Uanis(F6B) \\sim Ueq, Uanis(F8B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N27B) \\sim Ueq, Uanis(C98B) \\sim Ueq, Uanis(C97B) \\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
5. Others
 Fixed Sof: F11A(0.6) F13A(0.7) F14A(0.7) F10A(0.6) F12A(0.6) F16A(0.7)
 C92A(0.3) H92A(0.3) C91A(0.3) H91A(0.3) C90A(0.3) H90A(0.3) C89A(0.3)
 H89A(0.3) N24A(0.3) N28A(0.7) C100(0.7) C99A(0.7) N27B(0.7) C98B(0.7)
 C97B(0.7) N27A(0.3) C98A(0.3) C97A(0.3) F13B(0.3) F11B(0.4) F10B(0.4)
 F12B(0.4) F16B(0.3) F14B(0.3) F5A(0.7) F8A(0.7) F7A(0.7) C99B(0.3) C1A(0.3)
 N28B(0.3) F7B(0.3) F6B(0.3) F8B(0.3) N24B(0.7) C92B(0.7) H92B(0.7) C90B(0.7)
 H90B(0.7) C89B(0.7) H89B(0.7) C91B(0.7) H91B(0.7)
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), C76(H76), C71(H71), C92A(H92A), C91A(H91A), C90A(H90A), C89A(H89A),
 C92B(H92B), C90B(H90B), C89B(H89B), C91B(H91B)
6.b Fitted hexagon refined as free rotating group:
 C92A(C91A,C90A,C89A,C88,N24A)
6.c Idealised Me refined as rotating group:
 C95(H95A,H95B,H95C)
;
_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 0.33379(4) 0.43016(3) 0.14927(2) 0.09808(17) Uani 1 1 d . . . . .
Fe0B Fe 0.24322(3) 0.57577(3) 0.37543(2) 0.09938(17) Uani 1 1 d . . . . .
Fe0C Fe 0.09924(4) 0.30621(3) 0.26600(2) 0.10306(18) Uani 1 1 d . . . . .
F2 F 0.1486(3) 0.0536(3) 0.43265(15) 0.1958(14) Uani 1 1 d . . . . .
F4 F 0.1833(4) 0.0314(3) 0.51815(17) 0.2082(16) Uani 1 1 d . . . . .
F9 F 0.7212(3) 0.3107(4) 0.43229(15) 0.2047(16) Uani 1 1 d D . . . .
F1 F 0.3025(4) 0.1118(4) 0.4742(2) 0.2307(19) Uani 1 1 d . . . . .
N8 N 0.3371(2) 0.54538(19) 0.11179(10) 0.1035(7) Uani 1 1 d . . . . .
F3 F 0.1964(5) 0.1787(4) 0.4891(3) 0.266(3) Uani 1 1 d . . . . .
N7 N 0.4565(2) 0.4509(2) 0.11073(12) 0.1119(8) Uani 1 1 d . . . . .
F11A F 0.6000(12) 0.2725(7) 0.3648(6) 0.255(7) Uani 0.6 1 d D . P A 1
F15A F 0.5755(7) 0.1829(7) 0.1317(4) 0.349(5) Uani 1 1 d . . . . .
N1 N 0.2444(2) 0.3332(2) 0.09407(12) 0.1108(8) Uani 1 1 d . . . . .
N2 N 0.3416(2) 0.31426(19) 0.18140(12) 0.1054(7) Uani 1 1 d . . . . .
N14 N 0.1666(2) 0.1967(2) 0.27645(14) 0.1132(8) Uani 1 1 d . . . . .
N4 N 0.4713(2) 0.5709(2) 0.24149(11) 0.1015(7) Uani 1 1 d . . . . .
H4 H 0.463858 0.624293 0.231158 0.122 Uiso 1 1 calc R U . . .
N15 N 0.2238(2) 0.3713(2) 0.32646(11) 0.1001(6) Uani 1 1 d . . . . .
F13A F 0.7231(11) 0.2472(10) 0.1071(7) 0.304(8) Uani 0.7 1 d D . P B 1
N3 N 0.4231(2) 0.4847(2) 0.21646(10) 0.1007(6) Uani 1 1 d . . . . .
N22 N 0.3507(2) 0.6900(2) 0.28132(11) 0.1030(7) Uani 1 1 d . . . . .
H22 H 0.411173 0.693179 0.291646 0.124 Uiso 1 1 calc R U . . .
N11 N -0.0277(2) 0.3510(2) 0.25428(13) 0.1103(7) Uani 1 1 d . . . . .
N5 N 0.5586(2) 0.7221(2) 0.32315(11) 0.1064(7) Uani 1 1 d . . . . .
N16 N 0.27212(19) 0.45599(19) 0.35277(11) 0.0971(6) Uani 1 1 d . . . . .
F14A F 0.6527(10) 0.0874(6) 0.0961(5) 0.260(4) Uani 0.7 1 d D . P B 1
N10 N 0.1335(2) 0.4051(2) 0.20098(11) 0.1012(6) Uani 1 1 d . . . . .
N18 N 0.2633(2) 0.7043(2) 0.41287(12) 0.1134(8) Uani 1 1 d . . . . .
N9 N 0.2105(2) 0.45158(19) 0.17320(10) 0.0987(6) Uani 1 1 d . . . . .
F10A F 0.5998(8) 0.3728(11) 0.4300(3) 0.205(3) Uani 0.6 1 d D . P A 1
N17 N 0.3747(2) 0.6037(2) 0.41267(11) 0.1035(7) Uani 1 1 d . . . . .
N19 N 0.1679(2) 0.4991(2) 0.43192(14) 0.1169(8) Uani 1 1 d . . . . .
N21 N 0.2717(2) 0.6424(2) 0.30709(11) 0.1032(7) Uani 1 1 d . . . . .
F12A F 0.7065(5) 0.4107(9) 0.3697(5) 0.215(4) Uani 0.6 1 d D . P A 1
N23 N 0.4780(3) 0.7577(2) 0.19801(13) 0.1214(9) Uani 1 1 d . . . . .
N20 N 0.1106(2) 0.5591(2) 0.34390(14) 0.1141(8) Uani 1 1 d . . . . .
N12 N -0.0001(2) 0.2388(2) 0.33115(15) 0.1215(9) Uani 1 1 d . . . . .
N13 N 0.0122(3) 0.1801(2) 0.20535(16) 0.1300(10) Uani 1 1 d . . . . .
N26 N -0.1297(5) 0.5012(5) 0.0418(3) 0.192(2) Uani 1 1 d . . . . .
C11 C 0.4537(3) 0.4198(3) 0.24558(13) 0.1059(9) Uani 1 1 d . . . . .
C6 C 0.2948(3) 0.2291(3) 0.15396(17) 0.1201(11) Uani 1 1 d . . . . .
C10 C 0.4079(3) 0.3213(3) 0.22539(14) 0.1061(8) Uani 1 1 d . . . . .
C29 C 0.4126(3) 0.5871(3) 0.08241(14) 0.1144(9) Uani 1 1 d . . . . .
N6 N 0.4900(4) 0.8715(4) 0.3255(2) 0.177(2) Uani 1 1 d . . . . .
C18 C 0.6150(3) 0.8015(3) 0.35222(16) 0.1134(9) Uani 1 1 d . . . . .
C28 C 0.4836(3) 0.5340(3) 0.08243(15) 0.1168(10) Uani 1 1 d . . . . .
C34 C 0.1864(3) 0.5224(2) 0.14512(13) 0.1046(8) Uani 1 1 d . . . . .
C24 C 0.5158(3) 0.3938(4) 0.11191(17) 0.1290(12) Uani 1 1 d . . . . .
H24 H 0.496800 0.335386 0.129238 0.155 Uiso 1 1 calc R U . . .
C9 C 0.4313(4) 0.2407(3) 0.24319(18) 0.1295(12) Uani 1 1 d . . . . .
H9 H 0.477757 0.245302 0.272997 0.155 Uiso 1 1 calc R U . . .
C83 C 0.3995(4) 0.7870(3) 0.20247(16) 0.1231(11) Uani 1 1 d . . . . .
C33 C 0.2615(3) 0.5802(3) 0.11338(14) 0.1095(9) Uani 1 1 d . . . . .
C57 C 0.2788(3) 0.3116(3) 0.33947(14) 0.1052(8) Uani 1 1 d . . . . .
C30 C 0.4157(4) 0.6681(3) 0.05416(17) 0.1307(12) Uani 1 1 d . . . . .
H30 H 0.468798 0.697436 0.034233 0.157 Uiso 1 1 calc R U . . .
C19 C 0.5728(3) 0.8831(3) 0.35562(17) 0.1190(10) Uani 1 1 d . . . . .
C14 C 0.5938(3) 0.6475(3) 0.31845(15) 0.1093(9) Uani 1 1 d . . . . .
C56 C 0.2399(3) 0.2115(3) 0.31696(16) 0.1139(10) Uani 1 1 d . . . . .
C12 C 0.5232(3) 0.4671(3) 0.28813(14) 0.1111(9) Uani 1 1 d . . . . .
H12 H 0.556560 0.439349 0.313689 0.133 Uiso 1 1 calc R U . . .
C32 C 0.2614(4) 0.6642(3) 0.08555(17) 0.1274(12) Uani 1 1 d . . . . .
H32 H 0.210283 0.690134 0.087530 0.153 Uiso 1 1 calc R U . . .
C13 C 0.5330(3) 0.5641(3) 0.28495(14) 0.1061(8) Uani 1 1 d . . . . .
C27 C 0.5716(4) 0.5623(4) 0.05799(19) 0.1422(15) Uani 1 1 d . . . . .
H27 H 0.589031 0.619368 0.039420 0.171 Uiso 1 1 calc R U . . .
C96 C -0.1088(4) 0.4343(6) 0.0397(2) 0.1569(18) Uani 1 1 d . . . . .
C41 C -0.1099(3) 0.3067(3) 0.27953(17) 0.1225(11) Uani 1 1 d . . . . .
C51 C 0.0436(4) 0.1023(3) 0.2084(2) 0.1338(13) Uani 1 1 d . . . . .
C31 C 0.3381(5) 0.7055(3) 0.05593(18) 0.1439(16) Uani 1 1 d . . . . .
H31 H 0.338882 0.759777 0.036477 0.173 Uiso 1 1 calc R U . . .
C35 C 0.0913(3) 0.5194(3) 0.15324(15) 0.1158(10) Uani 1 1 d . . . . .
H35 H 0.056331 0.558411 0.138358 0.139 Uiso 1 1 calc R U . . .
C87 C 0.5506(4) 0.8103(4) 0.1694(2) 0.1448(16) Uani 1 1 d . . . . .
C59 C 0.3570(3) 0.4496(3) 0.38049(13) 0.1045(8) Uani 1 1 d . . . . .
C58 C 0.3605(3) 0.3559(3) 0.37357(15) 0.1138(10) Uani 1 1 d . . . . .
H58 H 0.408244 0.330441 0.388987 0.137 Uiso 1 1 calc R U . . .
C20 C 0.6181(4) 0.9624(4) 0.3903(2) 0.1468(15) Uani 1 1 d . . . . .
H20 H 0.673989 0.965519 0.413968 0.176 Uiso 1 1 calc R U . . .
C5 C 0.2319(3) 0.2396(3) 0.10658(17) 0.1218(11) Uani 1 1 d . . . . .
C21 C 0.5797(5) 1.0362(4) 0.3895(2) 0.1558(17) Uani 1 1 d . . . . .
H21 H 0.612046 1.092035 0.411105 0.187 Uiso 1 1 calc R U . . .
C1 C 0.1942(3) 0.3510(3) 0.04944(16) 0.1208(10) Uani 1 1 d . . . . .
H1 H 0.203434 0.414964 0.041049 0.145 Uiso 1 1 calc R U . . .
C36 C 0.0592(3) 0.4454(3) 0.18842(14) 0.1095(9) Uani 1 1 d . . . . .
C7 C 0.3131(4) 0.1454(3) 0.1714(2) 0.1344(13) Uani 1 1 d . . . . .
H7 H 0.278571 0.085628 0.153910 0.161 Uiso 1 1 calc R U . . .
C52 C 0.1220(4) 0.1080(3) 0.2520(2) 0.1296(12) Uani 1 1 d . . . . .
C37 C -0.0333(3) 0.4061(3) 0.21245(16) 0.1146(10) Uani 1 1 d . . . . .
C25 C 0.6050(4) 0.4220(5) 0.0873(2) 0.1506(16) Uani 1 1 d . . . . .
H25 H 0.645375 0.383166 0.088890 0.181 Uiso 1 1 calc R U . . .
C60 C 0.4203(3) 0.5346(3) 0.41159(14) 0.1065(9) Uani 1 1 d . . . . .
F16A F 0.5949(13) 0.1814(13) 0.0491(5) 0.367(8) Uani 0.7 1 d D . P B 1
C80 C 0.1909(3) 0.6550(3) 0.27738(15) 0.1124(9) Uani 1 1 d . . . . .
C61 C 0.5153(3) 0.5520(4) 0.43866(17) 0.1265(12) Uani 1 1 d . . . . .
H61 H 0.546923 0.505723 0.437812 0.152 Uiso 1 1 calc R U . . .
C15 C 0.6851(3) 0.6493(4) 0.34441(19) 0.1309(12) Uani 1 1 d . . . . .
H15 H 0.707467 0.596636 0.341619 0.157 Uiso 1 1 calc R U . . .
C8 C 0.3825(4) 0.1529(3) 0.2147(2) 0.1451(15) Uani 1 1 d . . . . .
H8 H 0.397567 0.098065 0.225396 0.174 Uiso 1 1 calc R U . . .
C55 C 0.2724(4) 0.1376(3) 0.3361(2) 0.1361(13) Uani 1 1 d . . . . .
H55 H 0.323847 0.149097 0.364099 0.163 Uiso 1 1 calc R U . . .
C42 C -0.0918(3) 0.2499(3) 0.32538(19) 0.1238(11) Uani 1 1 d . . . . .
C54 C 0.2251(5) 0.0444(4) 0.3121(3) 0.1534(17) Uani 1 1 d . . . . .
H54 H 0.242888 -0.007539 0.325395 0.184 Uiso 1 1 calc R U . . .
C64 C 0.4196(3) 0.6869(3) 0.44078(14) 0.1141(10) Uani 1 1 d . . . . .
C43 C -0.1591(4) 0.2141(4) 0.3632(2) 0.1357(13) Uani 1 1 d . . . . .
H43 H -0.220664 0.223914 0.359639 0.163 Uiso 1 1 calc R U . . .
C2 C 0.1295(4) 0.2782(4) 0.0154(2) 0.1457(15) Uani 1 1 d . . . . .
H2 H 0.096979 0.292969 -0.015950 0.175 Uiso 1 1 calc R U . . .
C38 C -0.1237(4) 0.4200(4) 0.1933(2) 0.1407(14) Uani 1 1 d . . . . .
H38 H -0.126848 0.459123 0.164352 0.169 Uiso 1 1 calc R U . . .
C79 C 0.0977(3) 0.6066(3) 0.29963(18) 0.1214(11) Uani 1 1 d . . . . .
C63 C 0.5144(3) 0.7078(4) 0.46873(16) 0.1320(13) Uani 1 1 d . . . . .
H63 H 0.544974 0.766434 0.488151 0.158 Uiso 1 1 calc R U . . .
C26 C 0.6323(4) 0.5081(4) 0.0607(2) 0.1473(16) Uani 1 1 d . . . . .
H26 H 0.691947 0.528423 0.044964 0.177 Uiso 1 1 calc R U . . .
C69 C 0.1982(4) 0.7534(3) 0.41054(19) 0.1343(13) Uani 1 1 d . . . . .
H69 H 0.134984 0.724318 0.392191 0.161 Uiso 1 1 calc R U . . .
C81 C 0.2236(3) 0.7127(3) 0.23454(16) 0.1205(11) Uani 1 1 d . . . . .
H81 H 0.184148 0.733802 0.208843 0.145 Uiso 1 1 calc R U . . .
C62 C 0.5617(3) 0.6400(4) 0.46693(18) 0.1307(12) Uani 1 1 d . . . . .
H62 H 0.625457 0.653116 0.484864 0.157 Uiso 1 1 calc R U . . .
C82 C 0.3235(3) 0.7324(3) 0.23709(15) 0.1110(9) Uani 1 1 d . . . . .
C53 C 0.1526(5) 0.0295(3) 0.2688(3) 0.1487(16) Uani 1 1 d . . . . .
H53 H 0.124436 -0.031020 0.251184 0.178 Uiso 1 1 calc R U . . .
C4 C 0.1649(4) 0.1629(4) 0.0736(2) 0.1469(15) Uani 1 1 d . . . . .
H4A H 0.155415 0.098995 0.082289 0.176 Uiso 1 1 calc R U . . .
N25 N 0.3736(8) 0.1855(13) 0.0152(5) 0.300(7) Uani 1 1 d . . . . .
C65 C 0.3555(3) 0.7471(3) 0.43970(16) 0.1194(10) Uani 1 1 d . . . . .
C17 C 0.7073(3) 0.8080(4) 0.3787(2) 0.1343(13) Uani 1 1 d . . . . .
H17 H 0.745131 0.863935 0.398971 0.161 Uiso 1 1 calc R U . . .
C3 C 0.1132(4) 0.1839(5) 0.0282(2) 0.1568(17) Uani 1 1 d . . . . .
H3 H 0.067519 0.134074 0.006249 0.188 Uiso 1 1 calc R U . . .
C44 C -0.1346(4) 0.1650(4) 0.4053(2) 0.1468(15) Uani 1 1 d . . . . .
H44 H -0.180118 0.138771 0.429978 0.176 Uiso 1 1 calc R U . . .
C40 C -0.2000(3) 0.3197(4) 0.2615(2) 0.1473(16) Uani 1 1 d . . . . .
H40 H -0.256383 0.290581 0.279051 0.177 Uiso 1 1 calc R U . . .
C74 C 0.0662(3) 0.4708(3) 0.42099(19) 0.1241(11) Uani 1 1 d . . . . .
C70 C 0.2057(4) 0.4691(3) 0.47752(19) 0.1360(13) Uani 1 1 d . . . . .
H70 H 0.274644 0.489704 0.486510 0.163 Uiso 1 1 calc R U . . .
C50 C 0.0081(5) 0.0258(4) 0.1706(3) 0.167(2) Uani 1 1 d . . . . .
H50 H 0.032819 -0.025761 0.171884 0.200 Uiso 1 1 calc R U . . .
C75 C 0.0329(3) 0.5110(3) 0.3725(2) 0.1274(13) Uani 1 1 d . . . . .
C16 C 0.7425(4) 0.7335(4) 0.3751(2) 0.1454(15) Uani 1 1 d . . . . .
H16 H 0.804595 0.737855 0.392829 0.175 Uiso 1 1 calc R U . . .
C39 C -0.2062(4) 0.3747(5) 0.2181(2) 0.1558(18) Uani 1 1 d . . . . .
H39 H -0.267292 0.381284 0.205531 0.187 Uiso 1 1 calc R U . . .
C84 C 0.3877(5) 0.8685(4) 0.1772(2) 0.1561(17) Uani 1 1 d . . . . .
H84 H 0.331517 0.886691 0.179848 0.187 Uiso 1 1 calc R U . . .
C49 C -0.0671(6) 0.0290(5) 0.1298(3) 0.177(2) Uani 1 1 d . . . . .
H49 H -0.093524 -0.022324 0.104454 0.213 Uiso 1 1 calc R U . . .
C22 C 0.4944(5) 1.0287(4) 0.3574(3) 0.168(2) Uani 1 1 d . . . . .
H22A H 0.464765 1.076668 0.357621 0.201 Uiso 1 1 calc R U . . .
C66 C 0.3825(5) 0.8381(4) 0.4643(2) 0.1527(17) Uani 1 1 d . . . . .
H66 H 0.445812 0.865498 0.482927 0.183 Uiso 1 1 calc R U . . .
C95 C -0.0845(6) 0.3487(6) 0.0390(3) 0.201(3) Uani 1 1 d . . . . .
H95A H -0.057889 0.342446 0.005693 0.302 Uiso 1 1 calc R U . . .
H95B H -0.143595 0.294148 0.041859 0.302 Uiso 1 1 calc R U . . .
H95C H -0.035574 0.351060 0.068896 0.302 Uiso 1 1 calc R U . . .
C47 C -0.0594(4) 0.1788(4) 0.1666(2) 0.1491(15) Uani 1 1 d . . . . .
H47 H -0.083141 0.230972 0.165937 0.179 Uiso 1 1 calc R U . . .
C48 C -0.1018(5) 0.1048(5) 0.1267(3) 0.168(2) Uani 1 1 d . . . . .
H48 H -0.150864 0.107482 0.099745 0.201 Uiso 1 1 calc R U . . .
C46 C 0.0210(4) 0.1928(4) 0.3729(2) 0.1390(14) Uani 1 1 d . . . . .
H46 H 0.083566 0.185202 0.377494 0.167 Uiso 1 1 calc R U . . .
C85 C 0.4648(7) 0.9203(4) 0.1481(3) 0.185(3) Uani 1 1 d . . . . .
H85 H 0.462074 0.976125 0.131298 0.222 Uiso 1 1 calc R U . . .
C67 C 0.3167(5) 0.8877(4) 0.4614(3) 0.1642(19) Uani 1 1 d . . . . .
H67 H 0.334900 0.949571 0.477304 0.197 Uiso 1 1 calc R U . . .
C94 C 0.3562(16) 0.092(3) 0.0130(13) 0.48(3) Uani 1 1 d . . . . .
C73 C 0.0028(4) 0.4092(4) 0.4544(3) 0.1516(19) Uani 1 1 d . . . . .
H73 H -0.066267 0.390168 0.446597 0.182 Uiso 1 1 calc R U . . .
C77 C -0.0749(4) 0.5619(5) 0.3105(3) 0.165(2) Uani 1 1 d . . . . .
H77 H -0.138356 0.564851 0.299980 0.198 Uiso 1 1 calc R U . . .
C78 C 0.0040(4) 0.6094(4) 0.2801(2) 0.1474(16) Uani 1 1 d . . . . .
H78 H -0.006012 0.640895 0.248792 0.177 Uiso 1 1 calc R U . . .
C68 C 0.2204(5) 0.8440(4) 0.4338(2) 0.1556(17) Uani 1 1 d . . . . .
H68 H 0.173456 0.875920 0.431471 0.187 Uiso 1 1 calc R U . . .
C86 C 0.5443(6) 0.8896(5) 0.1441(3) 0.182(2) Uani 1 1 d . . . . .
H86 H 0.594866 0.923695 0.123681 0.218 Uiso 1 1 calc R U . . .
C23 C 0.4551(6) 0.9478(5) 0.3251(4) 0.208(4) Uani 1 1 d . . . . .
H23 H 0.399978 0.943799 0.300588 0.250 Uiso 1 1 calc R U . . .
C72 C 0.0463(6) 0.3770(4) 0.5000(3) 0.165(2) Uani 1 1 d . . . . .
H72 H 0.006478 0.333669 0.522362 0.197 Uiso 1 1 calc R U . . .
C45 C -0.0450(4) 0.1546(4) 0.4109(2) 0.1513(16) Uani 1 1 d . . . . .
H45 H -0.026722 0.122064 0.439939 0.182 Uiso 1 1 calc R U . . .
C76 C -0.0613(4) 0.5112(5) 0.3553(3) 0.1567(19) Uani 1 1 d . . . . .
H76 H -0.115359 0.477554 0.373554 0.188 Uiso 1 1 calc R U . . .
C71 C 0.1446(5) 0.4089(4) 0.5109(2) 0.1609(19) Uani 1 1 d . . . . .
H71 H 0.173184 0.389857 0.542282 0.193 Uiso 1 1 calc R U . . .
B3 B 0.6551(3) 0.3393(4) 0.4013(2) 0.1265(14) Uani 1 1 d D . . . .
C92A C 0.7731(11) 0.7217(16) 0.2023(8) 0.211(5) Uani 0.3 1 d DG U P C 1
H92A H 0.804701 0.698502 0.230878 0.253 Uiso 0.3 1 calc R U P C 1
C91A C 0.8141(10) 0.7384(17) 0.1533(9) 0.207(5) Uani 0.3 1 d DG U P C 1
H91A H 0.873245 0.726285 0.149223 0.248 Uiso 0.3 1 calc R U P C 1
C90A C 0.7668(12) 0.7731(18) 0.1106(7) 0.193(6) Uani 0.3 1 d DG U P C 1
H90A H 0.794322 0.784224 0.077851 0.231 Uiso 0.3 1 calc R U P C 1
C89A C 0.6785(10) 0.7912(13) 0.1167(3) 0.184(7) Uani 0.3 1 d DG U P C 1
H89A H 0.646856 0.814380 0.088133 0.220 Uiso 0.3 1 calc R U P C 1
C88 C 0.6374(4) 0.7745(4) 0.1657(2) 0.1525(17) Uani 1 1 d DG . . . .
N24A N 0.6847(9) 0.7398(12) 0.2084(4) 0.211(7) Uani 0.3 1 d DG U P C 1
B1 B 0.2044(6) 0.0963(5) 0.4793(3) 0.1466(18) Uani 1 1 d . . . . .
C93 C 0.345(2) 0.0136(12) 0.0194(10) 0.398(16) Uani 1 1 d . . . . .
B4 B 0.6382(8) 0.1731(6) 0.1021(4) 0.183(3) Uani 1 1 d D . . . .
N28A N -0.0003(14) 0.8041(13) 0.3382(9) 0.315(7) Uani 0.7 1 d D U P D 1
C100 C -0.0267(17) 0.8691(16) 0.3398(11) 0.302(7) Uani 0.7 1 d D U P D 1
C99A C -0.0407(14) 0.9547(14) 0.3636(10) 0.307(7) Uani 0.7 1 d D U P D 1
N27B N 0.775(2) 0.970(2) 0.2646(11) 0.400(15) Uani 0.7 1 d D U P E 1
C98B C 0.7391(15) 1.0283(14) 0.2549(9) 0.248(6) Uani 0.7 1 d D U P E 1
C97B C 0.6652(17) 1.0763(17) 0.2412(11) 0.339(11) Uani 0.7 1 d D U P E 1
N27A N 0.930(3) 0.853(2) 0.2805(17) 0.275(13) Uani 0.3 1 d D U P F 2
C98A C 0.884(3) 0.903(3) 0.2842(17) 0.244(13) Uani 0.3 1 d D U P F 2
C97A C 0.852(3) 0.989(2) 0.2851(15) 0.229(12) Uani 0.3 1 d D U P F 2
F13B F 0.6812(15) 0.1384(14) 0.1482(8) 0.242(7) Uani 0.3 1 d D U P B 2
F11B F 0.6432(12) 0.3085(13) 0.3500(4) 0.174(5) Uani 0.4 1 d D U P A 2
F10B F 0.5619(8) 0.2790(12) 0.4116(7) 0.212(5) Uani 0.4 1 d D U P A 2
F12B F 0.6623(18) 0.4276(9) 0.4087(9) 0.243(6) Uani 0.4 1 d D U P A 2
F16B F 0.6994(17) 0.2412(15) 0.0779(10) 0.202(8) Uani 0.3 1 d D U P B 2
F14B F 0.580(2) 0.105(2) 0.0689(11) 0.261(9) Uani 0.3 1 d D U P B 2
F5A F 0.1616(12) 0.8933(11) 0.1459(6) 0.297(9) Uani 0.7 1 d . . P G 1
F6A F 0.0272(5) 0.8721(5) 0.0875(2) 0.289(4) Uani 1 1 d D . . . .
F8A F 0.0629(10) 0.7504(11) 0.1217(8) 0.308(7) Uani 0.7 1 d D . P G 1
F7A F 0.1573(12) 0.8327(11) 0.0645(6) 0.318(6) Uani 0.7 1 d D . P G 1
B2A B 0.0968(10) 0.8412(10) 0.1078(6) 0.230(6) Uani 1 1 d . . . . .
C99B C -0.0071(16) 0.7718(19) 0.3914(13) 0.186(7) Uani 0.3 1 d D U P H 2
C1A C -0.013(2) 0.848(2) 0.3914(14) 0.213(8) Uani 0.3 1 d D U P H 2
N28B N -0.044(2) 0.890(2) 0.4386(14) 0.282(10) Uani 0.3 1 d D U P H 2
F7B F 0.0566(13) 0.8178(13) 0.1669(8) 0.205(5) Uani 0.3 1 d D U P G 2
F6B F 0.1765(14) 0.9199(15) 0.1158(10) 0.212(8) Uani 0.3 1 d D U P G 2
F8B F 0.0957(18) 0.7647(15) 0.0874(11) 0.222(8) Uani 0.3 1 d D U P G 2
N24B N 0.6353(6) 0.6930(7) 0.1912(4) 0.191(3) Uani 0.7 1 d D U P C 2
C92B C 0.7115(7) 0.6538(9) 0.1902(5) 0.192(3) Uani 0.7 1 d D U P C 2
H92B H 0.706744 0.598091 0.209055 0.230 Uiso 0.7 1 calc R U P C 2
C90B C 0.7864(11) 0.7671(12) 0.1335(6) 0.210(3) Uani 0.7 1 d D U P C 2
H90B H 0.836059 0.791919 0.110801 0.252 Uiso 0.7 1 calc R U P C 2
C89B C 0.7146(10) 0.8097(10) 0.1339(6) 0.207(4) Uani 0.7 1 d D U P C 2
H89B H 0.717571 0.862531 0.112736 0.248 Uiso 0.7 1 calc R U P C 2
C91B C 0.7916(8) 0.6919(9) 0.1633(5) 0.192(3) Uani 0.7 1 d D U P C 2
H91B H 0.845300 0.668778 0.165056 0.230 Uiso 0.7 1 calc R U P C 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 79.62(13) . . ?
N8 Fe0A N1 98.29(13) . . ?
N8 Fe0A N3 101.69(12) . . ?
N8 Fe0A N9 79.84(12) . . ?
N7 Fe0A N9 159.44(12) . . ?
N1 Fe0A N7 94.16(12) . . ?
N1 Fe0A N9 88.10(12) . . ?
N2 Fe0A N8 173.45(12) . . ?
N2 Fe0A N7 93.99(13) . . ?
N2 Fe0A N1 80.63(13) . . ?
N2 Fe0A N3 79.40(12) . . ?
N2 Fe0A N9 106.53(12) . . ?
N3 Fe0A N7 88.38(12) . . ?
N3 Fe0A N1 159.99(12) . . ?
N3 Fe0A N9 96.45(11) . . ?
N18 Fe0B N16 159.23(12) . . ?
N17 Fe0B N16 80.54(12) . . ?
N17 Fe0B N18 78.70(13) . . ?
N17 Fe0B N19 97.45(13) . . ?
N17 Fe0B N21 102.08(12) . . ?
N19 Fe0B N16 87.63(12) . . ?
N19 Fe0B N18 94.25(13) . . ?
N21 Fe0B N16 95.90(11) . . ?
N21 Fe0B N18 89.22(12) . . ?
N21 Fe0B N19 160.47(14) . . ?
N20 Fe0B N16 105.78(12) . . ?
N20 Fe0B N18 94.94(13) . . ?
N20 Fe0B N17 173.35(12) . . ?
N20 Fe0B N19 80.98(15) . . ?
N20 Fe0B N21 79.57(14) . . ?
N14 Fe0C N15 77.06(12) . . ?
N14 Fe0C N10 120.74(11) . . ?
N14 Fe0C N12 88.63(12) . . ?
N14 Fe0C N13 72.59(14) . . ?
N15 Fe0C N10 102.08(11) . . ?
N15 Fe0C N12 90.82(12) . . ?
N15 Fe0C N13 149.50(12) . . ?
N11 Fe0C N14 151.53(13) . . ?
N11 Fe0C N15 123.62(11) . . ?
N11 Fe0C N10 77.03(12) . . ?
N11 Fe0C N12 73.06(12) . . ?
N11 Fe0C N13 85.96(13) . . ?
N10 Fe0C N12 149.74(11) . . ?
N10 Fe0C N13 90.96(13) . . ?
N12 Fe0C N13 91.40(14) . . ?
C29 N8 Fe0A 119.7(2) . . ?
C33 N8 Fe0A 119.4(2) . . ?
C33 N8 C29 120.9(3) . . ?
C28 N7 Fe0A 114.6(2) . . ?
C24 N7 Fe0A 127.0(3) . . ?
C24 N7 C28 118.3(3) . . ?
C5 N1 Fe0A 113.7(3) . . ?
C1 N1 Fe0A 126.9(3) . . ?
C1 N1 C5 119.3(4) . . ?
C6 N2 Fe0A 118.5(3) . . ?
C6 N2 C10 121.4(3) . . ?
C10 N2 Fe0A 119.0(2) . . ?
C56 N14 Fe0C 116.9(2) . . ?
C56 N14 C52 120.9(3) . . ?
C52 N14 Fe0C 120.4(3) . . ?
N3 N4 H4 124.1 . . ?
N3 N4 C13 111.9(3) . . ?
C13 N4 H4 124.1 . . ?
N16 N15 Fe0C 140.3(2) . . ?
N16 N15 C57 106.6(3) . . ?
C57 N15 Fe0C 112.7(2) . . ?
N4 N3 Fe0A 139.0(2) . . ?
N4 N3 C11 105.8(3) . . ?
C11 N3 Fe0A 114.9(2) . . ?
N21 N22 H22 124.2 . . ?
N21 N22 C82 111.6(3) . . ?
C82 N22 H22 124.2 . . ?
C41 N11 Fe0C 120.5(3) . . ?
C37 N11 Fe0C 117.2(2) . . ?
C37 N11 C41 120.4(3) . . ?
C18 N5 C14 119.0(3) . . ?
N15 N16 Fe0B 138.2(2) . . ?
N15 N16 C59 108.1(3) . . ?
C59 N16 Fe0B 112.0(2) . . ?
N9 N10 Fe0C 140.1(2) . . ?
N9 N10 C36 107.3(3) . . ?
C36 N10 Fe0C 111.7(2) . . ?
C69 N18 Fe0B 126.8(3) . . ?
C69 N18 C65 118.1(4) . . ?
C65 N18 Fe0B 114.9(3) . . ?
N10 N9 Fe0A 138.1(2) . . ?
N10 N9 C34 108.3(3) . . ?
C34 N9 Fe0A 112.0(2) . . ?
C60 N17 Fe0B 118.7(2) . . ?
C64 N17 Fe0B 120.9(3) . . ?
C64 N17 C60 120.3(3) . . ?
C74 N19 Fe0B 114.7(3) . . ?
C70 N19 Fe0B 127.2(3) . . ?
C70 N19 C74 118.0(4) . . ?
N22 N21 Fe0B 139.0(2) . . ?
N22 N21 C80 105.3(3) . . ?
C80 N21 Fe0B 115.3(2) . . ?
C83 N23 C87 118.6(4) . . ?
C79 N20 Fe0B 119.1(3) . . ?
C79 N20 C75 122.3(4) . . ?
C75 N20 Fe0B 117.9(3) . . ?
C42 N12 Fe0C 114.7(3) . . ?
C46 N12 Fe0C 127.9(3) . . ?
C46 N12 C42 117.4(4) . . ?
C51 N13 Fe0C 114.7(3) . . ?
C47 N13 Fe0C 127.1(3) . . ?
C47 N13 C51 118.0(4) . . ?
N3 C11 C10 114.1(3) . . ?
N3 C11 C12 109.9(3) . . ?
C12 C11 C10 136.0(3) . . ?
N2 C6 C5 111.9(3) . . ?
N2 C6 C7 120.0(4) . . ?
C7 C6 C5 128.1(4) . . ?
N2 C10 C11 111.6(3) . . ?
N2 C10 C9 120.8(4) . . ?
C9 C10 C11 127.3(4) . . ?
N8 C29 C28 112.6(3) . . ?
N8 C29 C30 120.9(4) . . ?
C30 C29 C28 126.4(4) . . ?
C19 N6 C23 116.2(4) . . ?
N5 C18 C19 116.9(3) . . ?
N5 C18 C17 121.4(4) . . ?
C17 C18 C19 121.6(4) . . ?
N7 C28 C29 113.3(3) . . ?
N7 C28 C27 120.9(4) . . ?
C27 C28 C29 125.8(4) . . ?
N9 C34 C33 115.6(3) . . ?
N9 C34 C35 110.0(3) . . ?
C35 C34 C33 134.4(3) . . ?
N7 C24 H24 119.5 . . ?
N7 C24 C25 120.9(5) . . ?
C25 C24 H24 119.5 . . ?
C10 C9 H9 121.3 . . ?
C10 C9 C8 117.5(5) . . ?
C8 C9 H9 121.3 . . ?
N23 C83 C82 118.1(3) . . ?
N23 C83 C84 123.1(5) . . ?
C84 C83 C82 118.8(5) . . ?
N8 C33 C34 112.0(3) . . ?
N8 C33 C32 120.6(4) . . ?
C32 C33 C34 127.4(4) . . ?
N15 C57 C56 117.9(3) . . ?
C58 C57 N15 111.9(3) . . ?
C58 C57 C56 130.1(3) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.7(4) . . ?
C31 C30 H30 120.6 . . ?
N6 C19 C18 115.6(4) . . ?
N6 C19 C20 122.7(4) . . ?
C20 C19 C18 121.6(4) . . ?
N5 C14 C13 117.9(3) . . ?
N5 C14 C15 122.2(4) . . ?
C15 C14 C13 120.0(4) . . ?
N14 C56 C57 113.8(3) . . ?
N14 C56 C55 122.0(4) . . ?
C55 C56 C57 124.2(4) . . ?
C11 C12 H12 127.0 . . ?
C11 C12 C13 106.0(3) . . ?
C13 C12 H12 127.0 . . ?
C33 C32 H32 121.1 . . ?
C31 C32 C33 117.8(4) . . ?
C31 C32 H32 121.1 . . ?
N4 C13 C14 122.3(3) . . ?
N4 C13 C12 106.4(3) . . ?
C12 C13 C14 131.3(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27 119.5 . . ?
N26 C96 C95 177.7(8) . . ?
N11 C41 C42 114.1(3) . . ?
N11 C41 C40 119.3(4) . . ?
C40 C41 C42 126.6(4) . . ?
N13 C51 C52 115.3(4) . . ?
N13 C51 C50 122.0(5) . . ?
C50 C51 C52 122.5(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(4) . . ?
C32 C31 H31 119.5 . . ?
C34 C35 H35 127.6 . . ?
C34 C35 C36 104.8(3) . . ?
C36 C35 H35 127.6 . . ?
N23 C87 C86 121.4(6) . . ?
N23 C87 C88 116.6(4) . . ?
C86 C87 C88 122.0(6) . . ?
N16 C59 C58 109.6(3) . . ?
N16 C59 C60 116.7(3) . . ?
C58 C59 C60 133.6(3) . . ?
C57 C58 C59 103.6(3) . . ?
C57 C58 H58 128.2 . . ?
C59 C58 H58 128.2 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 H20 120.5 . . ?
N1 C5 C6 114.5(4) . . ?
N1 C5 C4 120.3(5) . . ?
C4 C5 C6 125.2(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(5) . . ?
C2 C1 H1 118.8 . . ?
N10 C36 C37 118.1(3) . . ?
C35 C36 N10 109.7(3) . . ?
C35 C36 C37 132.2(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 H7 120.6 . . ?
N14 C52 C51 115.1(4) . . ?
N14 C52 C53 120.1(5) . . ?
C53 C52 C51 124.7(4) . . ?
N11 C37 C36 114.1(3) . . ?
N11 C37 C38 121.3(4) . . ?
C38 C37 C36 124.5(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(5) . . ?
C26 C25 H25 120.3 . . ?
N17 C60 C59 110.8(3) . . ?
N17 C60 C61 120.2(4) . . ?
C61 C60 C59 129.0(4) . . ?
N21 C80 C79 112.6(4) . . ?
N21 C80 C81 109.0(3) . . ?
C81 C80 C79 138.4(4) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 C60 118.6(4) . . ?
C62 C61 H61 120.7 . . ?
C14 C15 H15 121.2 . . ?
C14 C15 C16 117.5(4) . . ?
C16 C15 H15 121.2 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 H8 119.2 . . ?
C56 C55 H55 121.1 . . ?
C56 C55 C54 117.8(5) . . ?
C54 C55 H55 121.1 . . ?
N12 C42 C41 115.4(3) . . ?
N12 C42 C43 120.6(4) . . ?
C43 C42 C41 123.8(4) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 C55 120.4(4) . . ?
C53 C54 H54 119.8 . . ?
N17 C64 C63 121.7(4) . . ?
N17 C64 C65 111.5(3) . . ?
C63 C64 C65 126.7(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.1 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.4 . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.3(5) . . ?
C39 C38 H38 120.8 . . ?
N20 C79 C80 112.5(3) . . ?
N20 C79 C78 121.3(5) . . ?
C78 C79 C80 126.2(5) . . ?
C64 C63 H63 120.8 . . ?
C62 C63 C64 118.4(4) . . ?
C62 C63 H63 120.8 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N18 C69 H69 118.3 . . ?
N18 C69 C68 123.3(5) . . ?
C68 C69 H69 118.3 . . ?
C80 C81 H81 126.5 . . ?
C82 C81 C80 107.1(3) . . ?
C82 C81 H81 126.5 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.7(4) . . ?
C63 C62 H62 119.7 . . ?
N22 C82 C83 120.1(4) . . ?
C81 C82 N22 107.0(3) . . ?
C81 C82 C83 132.9(4) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.6(5) . . ?
C54 C53 H53 120.7 . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4A 120.6 . . ?
N18 C65 C64 113.7(3) . . ?
N18 C65 C66 121.6(5) . . ?
C66 C65 C64 124.7(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 119.9 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.5(5) . . ?
C45 C44 H44 120.3 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(5) . . ?
C39 C40 H40 119.8 . . ?
N19 C74 C75 113.7(4) . . ?
N19 C74 C73 121.6(5) . . ?
C73 C74 C75 124.7(5) . . ?
N19 C70 H70 119.4 . . ?
N19 C70 C71 121.2(5) . . ?
C71 C70 H70 119.4 . . ?
C51 C50 H50 121.4 . . ?
C51 C50 C49 117.3(5) . . ?
C49 C50 H50 121.4 . . ?
N20 C75 C74 112.2(4) . . ?
C76 C75 N20 119.1(5) . . ?
C76 C75 C74 128.5(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C38 C39 C40 120.2(5) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C83 C84 H84 122.0 . . ?
C85 C84 C83 116.0(6) . . ?
C85 C84 H84 122.0 . . ?
C50 C49 H49 119.1 . . ?
C48 C49 C50 121.9(5) . . ?
C48 C49 H49 119.1 . . ?
C21 C22 H22A 121.9 . . ?
C23 C22 C21 116.2(5) . . ?
C23 C22 H22A 121.9 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0(6) . . ?
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 117.6 . . ?
N13 C47 C48 124.8(5) . . ?
C48 C47 H47 117.6 . . ?
C49 C48 C47 115.9(6) . . ?
C49 C48 H48 122.1 . . ?
C47 C48 H48 122.1 . . ?
N12 C46 H46 118.2 . . ?
N12 C46 C45 123.5(5) . . ?
C45 C46 H46 118.2 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.1(5) . . ?
C86 C85 H85 120.0 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.1(5) . . ?
C68 C67 H67 120.4 . . ?
C93 C94 N25 169(4) . . ?
C74 C73 H73 121.0 . . ?
C74 C73 C72 118.0(5) . . ?
C72 C73 H73 121.0 . . ?
C78 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
C76 C77 C78 122.1(5) . . ?
C79 C78 C77 116.1(5) . . ?
C79 C78 H78 122.0 . . ?
C77 C78 H78 122.0 . . ?
C69 C68 C67 117.9(5) . . ?
C69 C68 H68 121.1 . . ?
C67 C68 H68 121.1 . . ?
C87 C86 C85 120.7(6) . . ?
C87 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
N6 C23 H23 117.5 . . ?
C22 C23 N6 125.0(6) . . ?
C22 C23 H23 117.5 . . ?
C73 C72 H72 120.4 . . ?
C71 C72 C73 119.2(5) . . ?
C71 C72 H72 120.4 . . ?
C44 C45 C46 119.2(5) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C75 C76 C77 119.0(5) . . ?
C75 C76 H76 120.5 . . ?
C77 C76 H76 120.5 . . ?
C70 C71 H71 119.0 . . ?
C72 C71 C70 122.0(6) . . ?
C72 C71 H71 119.0 . . ?
F9 B3 F12A 108.2(5) . . ?
F9 B3 F10B 106.1(7) . . ?
F11A B3 F9 113.0(8) . . ?
F11A B3 F12A 101.8(8) . . ?
F10A B3 F9 112.3(5) . . ?
F10A B3 F11A 111.7(9) . . ?
F10A B3 F12A 109.1(7) . . ?
F11B B3 F9 113.5(6) . . ?
F11B B3 F10B 93.7(10) . . ?
F12B B3 F9 115.2(9) . . ?
F12B B3 F11B 115.2(12) . . ?
F12B B3 F10B 110.6(12) . . ?
C91A C92A H92A 120.0 . . ?
C91A C92A N24A 120.0 . . ?
N24A C92A H92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C92A C91A C90A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C91A C90A C89A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C88 C89A C90A 120.0 . . ?
C88 C89A H89A 120.0 . . ?
C89A C88 C87 114.3(6) . . ?
C89A C88 N24A 120.0 . . ?
N24A C88 C87 125.1(6) . . ?
N24B C88 C87 117.4(5) . . ?
N24B C88 C89B 115.3(8) . . ?
C89B C88 C87 126.9(8) . . ?
C88 N24A C92A 120.0 . . ?
F4 B1 F2 107.8(5) . . ?
F4 B1 F1 103.9(6) . . ?
F1 B1 F2 109.3(6) . . ?
F3 B1 F2 111.7(6) . . ?
F3 B1 F4 117.1(7) . . ?
F3 B1 F1 106.7(6) . . ?
F15A B4 F13A 113.2(13) . . ?
F15A B4 F14A 121.1(8) . . ?
F15A B4 F16A 103.3(11) . . ?
F15A B4 F13B 86.6(12) . . ?
F15A B4 F16B 126.0(14) . . ?
F15A B4 F14B 99.6(16) . . ?
F13A B4 F14A 112.6(12) . . ?
F13A B4 F16A 103.2(10) . . ?
F14A B4 F16A 100.2(11) . . ?
F16B B4 F13B 115.6(15) . . ?
F16B B4 F14B 112.5(16) . . ?
F14B B4 F13B 113.7(15) . . ?
N28A C100 C99A 157(3) . . ?
N27B C98B C97B 162(3) . . ?
N27A C98A C97A 164(4) . . ?
F5A B2A F8A 110.1(15) . . ?
F5A B2A F7A 104.4(15) . . ?
F6A B2A F5A 118.7(8) . . ?
F6A B2A F8A 112.7(13) . . ?
F6A B2A F7A 108.3(12) . . ?
F6A B2A F7B 96.8(11) . . ?
F6A B2A F6B 104.4(16) . . ?
F8A B2A F7A 100.6(9) . . ?
F6B B2A F7B 105.6(13) . . ?
F8B B2A F6A 114.5(14) . . ?
F8B B2A F7B 107(2) . . ?
F8B B2A F6B 124.8(19) . . ?
C99B C1A N28B 122(3) . . ?
C88 N24B C92B 122.0(7) . . ?
N24B C92B H92B 118.3 . . ?
C91B C92B N24B 123.4(10) . . ?
C91B C92B H92B 118.3 . . ?
C89B C90B H90B 117.2 . . ?
C91B C90B H90B 117.2 . . ?
C91B C90B C89B 125.5(11) . . ?
C88 C89B H89B 120.0 . . ?
C90B C89B C88 120.0(11) . . ?
C90B C89B H89B 120.0 . . ?
C92B C91B C90B 113.2(10) . . ?
C92B C91B H91B 123.4 . . ?
C90B C91B H91B 123.4 . . ?
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 1.921(3) . ?
Fe0A N7 2.013(3) . ?
Fe0A N1 1.989(3) . ?
Fe0A N2 1.911(3) . ?
Fe0A N3 1.984(3) . ?
Fe0A N9 2.025(3) . ?
Fe0B N16 2.016(3) . ?
Fe0B N18 2.013(3) . ?
Fe0B N17 1.918(3) . ?
Fe0B N19 1.978(3) . ?
Fe0B N21 1.975(3) . ?
Fe0B N20 1.908(3) . ?
Fe0C N14 2.126(3) . ?
Fe0C N15 2.157(3) . ?
Fe0C N11 2.112(3) . ?
Fe0C N10 2.161(3) . ?
Fe0C N12 2.271(3) . ?
Fe0C N13 2.303(4) . ?
F2 B1 1.359(7) . ?
F4 B1 1.345(8) . ?
F9 B3 1.332(5) . ?
F1 B1 1.358(9) . ?
N8 C29 1.339(5) . ?
N8 C33 1.337(5) . ?
F3 B1 1.271(8) . ?
N7 C28 1.371(5) . ?
N7 C24 1.369(5) . ?
F11A B3 1.318(9) . ?
F15A B4 1.253(12) . ?
N1 C5 1.364(5) . ?
N1 C1 1.334(5) . ?
N2 C6 1.347(5) . ?
N2 C10 1.352(5) . ?
N14 C56 1.339(5) . ?
N14 C52 1.352(5) . ?
N4 H4 0.8600 . ?
N4 N3 1.336(4) . ?
N4 C13 1.349(4) . ?
N15 N16 1.333(4) . ?
N15 C57 1.373(4) . ?
F13A B4 1.326(14) . ?
N3 C11 1.355(4) . ?
N22 H22 0.8600 . ?
N22 N21 1.341(4) . ?
N22 C82 1.352(5) . ?
N11 C41 1.355(5) . ?
N11 C37 1.333(5) . ?
N5 C18 1.333(5) . ?
N5 C14 1.350(5) . ?
N16 C59 1.363(4) . ?
F14A B4 1.346(12) . ?
N10 N9 1.345(4) . ?
N10 C36 1.383(4) . ?
N18 C69 1.343(5) . ?
N18 C65 1.358(5) . ?
N9 C34 1.370(4) . ?
F10A B3 1.314(7) . ?
N17 C60 1.371(4) . ?
N17 C64 1.329(5) . ?
N19 C74 1.368(6) . ?
N19 C70 1.345(6) . ?
N21 C80 1.369(4) . ?
F12A B3 1.368(7) . ?
N23 C83 1.336(6) . ?
N23 C87 1.342(6) . ?
N20 C79 1.335(5) . ?
N20 C75 1.371(5) . ?
N12 C42 1.362(5) . ?
N12 C46 1.305(6) . ?
N13 C51 1.353(6) . ?
N13 C47 1.326(6) . ?
N26 C96 1.114(8) . ?
C11 C10 1.436(5) . ?
C11 C12 1.381(5) . ?
C6 C5 1.448(6) . ?
C6 C7 1.396(6) . ?
C10 C9 1.391(5) . ?
C29 C28 1.463(6) . ?
C29 C30 1.373(6) . ?
N6 C19 1.293(6) . ?
N6 C23 1.362(7) . ?
C18 C19 1.508(6) . ?
C18 C17 1.385(6) . ?
C28 C27 1.388(6) . ?
C34 C33 1.437(5) . ?
C34 C35 1.375(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.403(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.392(7) . ?
C83 C82 1.475(6) . ?
C83 C84 1.402(6) . ?
C33 C32 1.415(5) . ?
C57 C56 1.469(5) . ?
C57 C58 1.340(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(7) . ?
C19 C20 1.375(6) . ?
C14 C13 1.443(5) . ?
C14 C15 1.385(6) . ?
C56 C55 1.379(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.354(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.348(8) . ?
C96 C95 1.405(10) . ?
C41 C42 1.467(6) . ?
C41 C40 1.389(6) . ?
C51 C52 1.457(7) . ?
C51 C50 1.383(7) . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.383(6) . ?
C87 C86 1.349(8) . ?
C87 C88 1.502(8) . ?
C59 C58 1.397(5) . ?
C59 C60 1.438(5) . ?
C58 H58 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.360(7) . ?
C5 C4 1.404(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.359(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(7) . ?
C36 C37 1.444(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(7) . ?
C52 C53 1.408(6) . ?
C37 C38 1.406(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(8) . ?
C60 C61 1.392(5) . ?
F16A B4 1.421(12) . ?
C80 C79 1.450(6) . ?
C80 C81 1.385(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.386(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(7) . ?
C8 H8 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.406(7) . ?
C42 C43 1.390(6) . ?
C54 H54 0.9300 . ?
C54 C53 1.377(8) . ?
C64 C63 1.392(6) . ?
C64 C65 1.461(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.355(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.356(7) . ?
C79 C78 1.388(6) . ?
C63 H63 0.9300 . ?
C63 C62 1.373(7) . ?
C26 H26 0.9300 . ?
C69 H69 0.9300 . ?
C69 C68 1.367(7) . ?
C81 H81 0.9300 . ?
C81 C82 1.351(6) . ?
C62 H62 0.9300 . ?
C53 H53 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C3 1.378(8) . ?
N25 C94 1.31(4) . ?
C65 C66 1.378(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.346(7) . ?
C3 H3 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.327(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.363(8) . ?
C74 C75 1.449(7) . ?
C74 C73 1.393(7) . ?
C70 H70 0.9300 . ?
C70 C71 1.369(7) . ?
C50 H50 0.9300 . ?
C50 C49 1.412(9) . ?
C75 C76 1.369(7) . ?
C16 H16 0.9300 . ?
C39 H39 0.9300 . ?
C84 H84 0.9300 . ?
C84 C85 1.387(9) . ?
C49 H49 0.9300 . ?
C49 C48 1.354(9) . ?
C22 H22A 0.9300 . ?
C22 C23 1.350(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.357(9) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.399(7) . ?
C48 H48 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.387(7) . ?
C85 H85 0.9300 . ?
C85 C86 1.360(10) . ?
C67 H67 0.9300 . ?
C67 C68 1.412(8) . ?
C94 C93 1.12(4) . ?
C73 H73 0.9300 . ?
C73 C72 1.396(9) . ?
C77 H77 0.9300 . ?
C77 C78 1.408(9) . ?
C77 C76 1.374(9) . ?
C78 H78 0.9300 . ?
C68 H68 0.9300 . ?
C86 H86 0.9300 . ?
C23 H23 0.9300 . ?
C72 H72 0.9300 . ?
C72 C71 1.322(9) . ?
C45 H45 0.9300 . ?
C76 H76 0.9300 . ?
C71 H71 0.9300 . ?
B3 F11B 1.327(10) . ?
B3 F10B 1.381(11) . ?
B3 F12B 1.272(10) . ?
C92A H92A 0.9300 . ?
C92A C91A 1.3900 . ?
C92A N24A 1.3900 . ?
C91A H91A 0.9300 . ?
C91A C90A 1.3900 . ?
C90A H90A 0.9300 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9300 . ?
C89A C88 1.3900 . ?
C88 N24A 1.3900 . ?
C88 N24B 1.348(9) . ?
C88 C89B 1.379(11) . ?
B4 F13B 1.421(14) . ?
B4 F16B 1.287(17) . ?
B4 F14B 1.29(2) . ?
N28A C100 1.134(8) . ?
C100 C99A 1.460(9) . ?
N27B C98B 1.145(8) . ?
C98B C97B 1.460(9) . ?
N27A C98A 1.143(9) . ?
C98A C97A 1.460(10) . ?
F5A B2A 1.297(13) . ?
F6A B2A 1.281(9) . ?
F8A B2A 1.318(18) . ?
F7A B2A 1.474(19) . ?
B2A F7B 1.63(3) . ?
B2A F6B 1.32(2) . ?
B2A F8B 1.221(16) . ?
C99B C1A 1.142(19) . ?
C1A N28B 1.49(2) . ?
N24B C92B 1.385(11) . ?
C92B H92B 0.9300 . ?
C92B C91B 1.340(13) . ?
C90B H90B 0.9300 . ?
C90B C89B 1.362(13) . ?
C90B C91B 1.349(13) . ?
C89B H89B 0.9300 . ?
C91B H91B 0.9300 . ?
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 1.4(4) . . . . ?
Fe0A N8 C29 C30 178.4(3) . . . . ?
Fe0A N8 C33 C34 0.5(4) . . . . ?
Fe0A N8 C33 C32 -179.1(3) . . . . ?
Fe0A N7 C28 C29 -4.7(4) . . . . ?
Fe0A N7 C28 C27 174.1(3) . . . . ?
Fe0A N7 C24 C25 -173.6(4) . . . . ?
Fe0A N1 C5 C6 -6.9(4) . . . . ?
Fe0A N1 C5 C4 175.1(3) . . . . ?
Fe0A N1 C1 C2 -176.0(3) . . . . ?
Fe0A N2 C6 C5 -9.0(4) . . . . ?
Fe0A N2 C6 C7 168.7(3) . . . . ?
Fe0A N2 C10 C11 8.2(4) . . . . ?
Fe0A N2 C10 C9 -166.3(3) . . . . ?
Fe0A N3 C11 C10 -6.0(3) . . . . ?
Fe0A N3 C11 C12 173.8(2) . . . . ?
Fe0A N9 C34 C33 -12.2(4) . . . . ?
Fe0A N9 C34 C35 166.1(2) . . . . ?
Fe0B N16 C59 C58 165.4(2) . . . . ?
Fe0B N16 C59 C60 -12.1(3) . . . . ?
Fe0B N18 C69 C68 -174.7(4) . . . . ?
Fe0B N18 C65 C64 -5.8(4) . . . . ?
Fe0B N18 C65 C66 175.7(3) . . . . ?
Fe0B N17 C60 C59 0.4(3) . . . . ?
Fe0B N17 C60 C61 -179.3(3) . . . . ?
Fe0B N17 C64 C63 179.0(3) . . . . ?
Fe0B N17 C64 C65 1.5(4) . . . . ?
Fe0B N19 C74 C75 -6.0(4) . . . . ?
Fe0B N19 C74 C73 174.2(3) . . . . ?
Fe0B N19 C70 C71 -174.1(4) . . . . ?
Fe0B N21 C80 C79 -6.4(4) . . . . ?
Fe0B N21 C80 C81 172.6(2) . . . . ?
Fe0B N20 C79 C80 8.3(4) . . . . ?
Fe0B N20 C79 C78 -169.6(3) . . . . ?
Fe0B N20 C75 C74 -6.4(4) . . . . ?
Fe0B N20 C75 C76 169.7(3) . . . . ?
Fe0C N14 C56 C57 -14.2(4) . . . . ?
Fe0C N14 C56 C55 163.9(3) . . . . ?
Fe0C N14 C52 C51 15.8(5) . . . . ?
Fe0C N14 C52 C53 -164.5(4) . . . . ?
Fe0C N15 N16 Fe0B 26.3(5) . . . . ?
Fe0C N15 N16 C59 -170.3(2) . . . . ?
Fe0C N15 C57 C56 -7.6(4) . . . . ?
Fe0C N15 C57 C58 174.7(2) . . . . ?
Fe0C N11 C41 C42 17.2(4) . . . . ?
Fe0C N11 C41 C40 -164.0(4) . . . . ?
Fe0C N11 C37 C36 -13.4(4) . . . . ?
Fe0C N11 C37 C38 164.3(3) . . . . ?
Fe0C N10 N9 Fe0A 30.8(5) . . . . ?
Fe0C N10 N9 C34 -165.5(3) . . . . ?
Fe0C N10 C36 C35 170.2(2) . . . . ?
Fe0C N10 C36 C37 -9.9(4) . . . . ?
Fe0C N12 C42 C41 -2.4(5) . . . . ?
Fe0C N12 C42 C43 -178.4(3) . . . . ?
Fe0C N12 C46 C45 179.5(4) . . . . ?
Fe0C N13 C51 C52 4.4(5) . . . . ?
Fe0C N13 C51 C50 -171.6(4) . . . . ?
Fe0C N13 C47 C48 172.0(5) . . . . ?
N8 C29 C28 N7 2.3(5) . . . . ?
N8 C29 C28 C27 -176.5(4) . . . . ?
N8 C29 C30 C31 -0.9(7) . . . . ?
N8 C33 C32 C31 2.3(6) . . . . ?
N7 C28 C27 C26 0.9(7) . . . . ?
N7 C24 C25 C26 -1.1(8) . . . . ?
N1 C5 C4 C3 0.9(7) . . . . ?
N1 C1 C2 C3 1.8(7) . . . . ?
N2 C6 C5 N1 10.1(5) . . . . ?
N2 C6 C5 C4 -172.0(4) . . . . ?
N2 C6 C7 C8 -3.4(7) . . . . ?
N2 C10 C9 C8 -1.2(6) . . . . ?
N14 C56 C55 C54 -0.6(6) . . . . ?
N14 C52 C53 C54 2.9(7) . . . . ?
N4 N3 C11 C10 178.7(3) . . . . ?
N4 N3 C11 C12 -1.4(3) . . . . ?
N15 N16 C59 C58 -2.8(3) . . . . ?
N15 N16 C59 C60 179.8(3) . . . . ?
N15 C57 C56 N14 14.5(4) . . . . ?
N15 C57 C56 C55 -163.5(4) . . . . ?
N15 C57 C58 C59 -2.0(4) . . . . ?
N3 N4 C13 C14 179.6(3) . . . . ?
N3 N4 C13 C12 -0.4(4) . . . . ?
N3 C11 C10 N2 -1.1(4) . . . . ?
N3 C11 C10 C9 173.0(4) . . . . ?
N3 C11 C12 C13 1.2(4) . . . . ?
N22 N21 C80 C79 179.4(3) . . . . ?
N22 N21 C80 C81 -1.5(4) . . . . ?
N11 C41 C42 N12 -8.8(5) . . . . ?
N11 C41 C42 C43 167.2(4) . . . . ?
N11 C41 C40 C39 1.3(8) . . . . ?
N11 C37 C38 C39 -0.7(7) . . . . ?
N5 C18 C19 N6 -6.5(6) . . . . ?
N5 C18 C19 C20 170.9(4) . . . . ?
N5 C18 C17 C16 0.5(7) . . . . ?
N5 C14 C13 N4 30.4(5) . . . . ?
N5 C14 C13 C12 -149.6(4) . . . . ?
N5 C14 C15 C16 -1.8(6) . . . . ?
N16 N15 C57 C56 178.1(3) . . . . ?
N16 N15 C57 C58 0.4(4) . . . . ?
N16 C59 C58 C57 2.9(4) . . . . ?
N16 C59 C60 N17 7.9(4) . . . . ?
N16 C59 C60 C61 -172.4(3) . . . . ?
N10 N9 C34 C33 179.4(3) . . . . ?
N10 N9 C34 C35 -2.2(4) . . . . ?
N10 C36 C37 N11 15.6(5) . . . . ?
N10 C36 C37 C38 -162.0(4) . . . . ?
N18 C69 C68 C67 0.2(8) . . . . ?
N18 C65 C66 C67 -1.0(8) . . . . ?
N9 N10 C36 C35 -1.3(4) . . . . ?
N9 N10 C36 C37 178.7(3) . . . . ?
N9 C34 C33 N8 8.0(4) . . . . ?
N9 C34 C33 C32 -172.4(4) . . . . ?
N9 C34 C35 C36 1.4(4) . . . . ?
N17 C60 C61 C62 0.6(5) . . . . ?
N17 C64 C63 C62 -0.2(6) . . . . ?
N17 C64 C65 N18 3.0(5) . . . . ?
N17 C64 C65 C66 -178.6(4) . . . . ?
N19 C74 C75 N20 7.9(5) . . . . ?
N19 C74 C75 C76 -167.8(4) . . . . ?
N19 C74 C73 C72 0.3(6) . . . . ?
N19 C70 C71 C72 0.4(8) . . . . ?
N21 N22 C82 C83 -178.8(3) . . . . ?
N21 N22 C82 C81 0.8(4) . . . . ?
N21 C80 C79 N20 -0.9(4) . . . . ?
N21 C80 C79 C78 177.0(4) . . . . ?
N21 C80 C81 C82 2.1(4) . . . . ?
N23 C83 C82 N22 31.9(5) . . . . ?
N23 C83 C82 C81 -147.6(4) . . . . ?
N23 C83 C84 C85 -2.0(8) . . . . ?
N23 C87 C86 C85 1.7(11) . . . . ?
N23 C87 C88 C89A 145.9(9) . . . . ?
N23 C87 C88 N24A -42.9(11) . . . . ?
N23 C87 C88 N24B 0.1(9) . . . . ?
N23 C87 C88 C89B 172.2(9) . . . . ?
N20 C79 C78 C77 1.7(6) . . . . ?
N20 C75 C76 C77 -1.8(7) . . . . ?
N12 C42 C43 C44 -2.2(7) . . . . ?
N12 C46 C45 C44 -0.3(9) . . . . ?
N13 C51 C52 N14 -12.7(6) . . . . ?
N13 C51 C52 C53 167.7(5) . . . . ?
N13 C51 C50 C49 -3.5(9) . . . . ?
N13 C47 C48 C49 1.6(10) . . . . ?
C11 C10 C9 C8 -174.9(4) . . . . ?
C11 C12 C13 N4 -0.5(4) . . . . ?
C11 C12 C13 C14 179.5(3) . . . . ?
C6 N2 C10 C11 175.7(3) . . . . ?
C6 N2 C10 C9 1.1(5) . . . . ?
C6 C5 C4 C3 -176.9(5) . . . . ?
C6 C7 C8 C9 3.3(8) . . . . ?
C10 N2 C6 C5 -176.5(3) . . . . ?
C10 N2 C6 C7 1.2(5) . . . . ?
C10 C11 C12 C13 -179.0(4) . . . . ?
C10 C9 C8 C7 -1.0(7) . . . . ?
C29 N8 C33 C34 177.3(3) . . . . ?
C29 N8 C33 C32 -2.3(5) . . . . ?
C29 C28 C27 C26 179.5(4) . . . . ?
C29 C30 C31 C32 1.0(7) . . . . ?
N6 C19 C20 C21 -6.3(9) . . . . ?
C18 N5 C14 C13 -177.5(3) . . . . ?
C18 N5 C14 C15 2.3(5) . . . . ?
C18 C19 C20 C21 176.5(5) . . . . ?
C18 C17 C16 C15 0.0(8) . . . . ?
C28 N7 C24 C25 3.4(6) . . . . ?
C28 C29 C30 C31 175.6(4) . . . . ?
C28 C27 C26 C25 1.5(8) . . . . ?
C34 C33 C32 C31 -177.2(4) . . . . ?
C34 C35 C36 N10 -0.1(4) . . . . ?
C34 C35 C36 C37 -180.0(4) . . . . ?
C24 N7 C28 C29 177.8(3) . . . . ?
C24 N7 C28 C27 -3.4(6) . . . . ?
C24 C25 C26 C27 -1.4(8) . . . . ?
C83 N23 C87 C86 -1.9(8) . . . . ?
C83 N23 C87 C88 179.8(4) . . . . ?
C83 C84 C85 C86 1.8(10) . . . . ?
C33 N8 C29 C28 -175.4(3) . . . . ?
C33 N8 C29 C30 1.6(6) . . . . ?
C33 C34 C35 C36 179.3(4) . . . . ?
C33 C32 C31 C30 -1.7(7) . . . . ?
C57 N15 N16 Fe0B -161.9(2) . . . . ?
C57 N15 N16 C59 1.5(3) . . . . ?
C57 C56 C55 C54 177.3(4) . . . . ?
C30 C29 C28 N7 -174.6(4) . . . . ?
C30 C29 C28 C27 6.7(7) . . . . ?
C19 N6 C23 C22 -7.2(13) . . . . ?
C19 C18 C17 C16 179.6(5) . . . . ?
C19 C20 C21 C22 4.1(9) . . . . ?
C14 N5 C18 C19 179.3(3) . . . . ?
C14 N5 C18 C17 -1.6(5) . . . . ?
C14 C15 C16 C17 0.7(8) . . . . ?
C56 N14 C52 C51 -179.8(3) . . . . ?
C56 N14 C52 C53 -0.1(6) . . . . ?
C56 C57 C58 C59 -179.3(3) . . . . ?
C56 C55 C54 C53 3.4(8) . . . . ?
C12 C11 C10 N2 179.2(3) . . . . ?
C12 C11 C10 C9 -6.7(6) . . . . ?
C13 N4 N3 Fe0A -172.3(2) . . . . ?
C13 N4 N3 C11 1.1(3) . . . . ?
C13 C14 C15 C16 178.0(4) . . . . ?
C41 N11 C37 C36 -177.7(3) . . . . ?
C41 N11 C37 C38 -0.1(6) . . . . ?
C41 C42 C43 C44 -177.9(5) . . . . ?
C41 C40 C39 C38 -2.1(9) . . . . ?
C51 N13 C47 C48 -3.3(9) . . . . ?
C51 C52 C53 C54 -177.5(5) . . . . ?
C51 C50 C49 C48 1.7(11) . . . . ?
C35 C34 C33 N8 -169.7(4) . . . . ?
C35 C34 C33 C32 9.8(7) . . . . ?
C35 C36 C37 N11 -164.6(4) . . . . ?
C35 C36 C37 C38 17.9(7) . . . . ?
C87 N23 C83 C82 -175.9(4) . . . . ?
C87 N23 C83 C84 2.0(6) . . . . ?
C87 C88 N24A C92A -170.7(8) . . . . ?
C87 C88 N24B C92B 179.8(9) . . . . ?
C87 C88 C89B C90B -177.6(11) . . . . ?
C59 C60 C61 C62 -179.1(4) . . . . ?
C58 C57 C56 N14 -168.3(3) . . . . ?
C58 C57 C56 C55 13.7(6) . . . . ?
C58 C59 C60 N17 -168.7(3) . . . . ?
C58 C59 C60 C61 11.0(6) . . . . ?
C20 C21 C22 C23 -3.6(11) . . . . ?
C5 N1 C1 C2 0.4(6) . . . . ?
C5 C6 C7 C8 173.9(4) . . . . ?
C5 C4 C3 C2 1.3(8) . . . . ?
C21 C22 C23 N6 5.2(14) . . . . ?
C1 N1 C5 C6 176.2(3) . . . . ?
C1 N1 C5 C4 -1.8(6) . . . . ?
C1 C2 C3 C4 -2.6(8) . . . . ?
C36 N10 N9 Fe0A -161.6(3) . . . . ?
C36 N10 N9 C34 2.1(4) . . . . ?
C36 C37 C38 C39 176.7(4) . . . . ?
C7 C6 C5 N1 -167.4(4) . . . . ?
C7 C6 C5 C4 10.5(7) . . . . ?
C52 N14 C56 C57 -179.1(3) . . . . ?
C52 N14 C56 C55 -1.0(6) . . . . ?
C52 C51 C50 C49 -179.2(6) . . . . ?
C37 N11 C41 C42 -179.0(3) . . . . ?
C37 N11 C41 C40 -0.2(6) . . . . ?
C37 C38 C39 C40 1.8(9) . . . . ?
C60 N17 C64 C63 1.6(5) . . . . ?
C60 N17 C64 C65 -175.9(3) . . . . ?
C60 C59 C58 C57 179.7(4) . . . . ?
C60 C61 C62 C63 0.8(6) . . . . ?
C80 C79 C78 C77 -176.0(4) . . . . ?
C80 C81 C82 N22 -1.7(4) . . . . ?
C80 C81 C82 C83 177.9(4) . . . . ?
C15 C14 C13 N4 -149.4(4) . . . . ?
C15 C14 C13 C12 30.5(6) . . . . ?
C55 C54 C53 C52 -4.5(8) . . . . ?
C42 N12 C46 C45 0.5(8) . . . . ?
C42 C41 C40 C39 179.9(5) . . . . ?
C42 C43 C44 C45 2.4(8) . . . . ?
C64 N17 C60 C59 177.9(3) . . . . ?
C64 N17 C60 C61 -1.9(5) . . . . ?
C64 C63 C62 C61 -1.0(6) . . . . ?
C64 C65 C66 C67 -179.2(5) . . . . ?
C43 C44 C45 C46 -1.2(9) . . . . ?
C79 N20 C75 C74 -175.9(3) . . . . ?
C79 N20 C75 C76 0.2(6) . . . . ?
C79 C80 C81 C82 -179.3(4) . . . . ?
C63 C64 C65 N18 -174.4(4) . . . . ?
C63 C64 C65 C66 3.9(7) . . . . ?
C69 N18 C65 C64 178.8(3) . . . . ?
C69 N18 C65 C66 0.4(6) . . . . ?
C81 C80 C79 N20 -179.5(4) . . . . ?
C81 C80 C79 C78 -1.7(7) . . . . ?
C82 N22 N21 Fe0B -171.5(3) . . . . ?
C82 N22 N21 C80 0.5(4) . . . . ?
C82 C83 C84 C85 175.9(5) . . . . ?
C65 N18 C69 C68 0.0(7) . . . . ?
C65 C64 C63 C62 177.0(4) . . . . ?
C65 C66 C67 C68 1.2(9) . . . . ?
C17 C18 C19 N6 174.4(5) . . . . ?
C17 C18 C19 C20 -8.2(6) . . . . ?
C40 C41 C42 N12 172.5(5) . . . . ?
C40 C41 C42 C43 -11.5(7) . . . . ?
C74 N19 C70 C71 2.7(6) . . . . ?
C74 C75 C76 C77 173.7(5) . . . . ?
C74 C73 C72 C71 2.8(8) . . . . ?
C70 N19 C74 C75 176.9(3) . . . . ?
C70 N19 C74 C73 -3.0(5) . . . . ?
C50 C51 C52 N14 163.3(5) . . . . ?
C50 C51 C52 C53 -16.3(8) . . . . ?
C50 C49 C48 C47 -0.7(11) . . . . ?
C75 N20 C79 C80 177.8(3) . . . . ?
C75 N20 C79 C78 -0.2(6) . . . . ?
C75 C74 C73 C72 -179.5(4) . . . . ?
C84 C83 C82 N22 -146.1(4) . . . . ?
C84 C83 C82 C81 34.3(7) . . . . ?
C84 C85 C86 C87 -1.7(12) . . . . ?
C66 C67 C68 C69 -0.8(9) . . . . ?
C47 N13 C51 C52 -179.7(5) . . . . ?
C47 N13 C51 C50 4.3(8) . . . . ?
C46 N12 C42 C41 176.7(4) . . . . ?
C46 N12 C42 C43 0.7(6) . . . . ?
C73 C74 C75 N20 -172.3(4) . . . . ?
C73 C74 C75 C76 12.0(7) . . . . ?
C73 C72 C71 C70 -3.2(9) . . . . ?
C78 C77 C76 C75 3.4(9) . . . . ?
C86 C87 C88 C89A -32.4(11) . . . . ?
C86 C87 C88 N24A 138.8(10) . . . . ?
C86 C87 C88 N24B -178.2(8) . . . . ?
C86 C87 C88 C89B -6.1(12) . . . . ?
C23 N6 C19 C18 -175.2(6) . . . . ?
C23 N6 C19 C20 7.4(10) . . . . ?
C76 C77 C78 C79 -3.3(8) . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C92A N24A C88 0.0 . . . . ?
C91A C90A C89A C88 0.0 . . . . ?
C90A C89A C88 C87 171.7(7) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 180.0(7) . . . . ?
C88 N24B C92B C91B -1(2) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -5.3(18) . . . . ?
N24B C92B C91B C90B -6(2) . . . . ?
C89B C88 N24B C92B 6.7(16) . . . . ?
C89B C90B C91B C92B 7(2) . . . . ?
C91B C90B C89B C88 -2(3) . . . . ?
