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#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713873.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_7713873
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             2023-06-16
_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                91.52(3)
_cell_angle_beta                 95.92(3)
_cell_angle_gamma                107.67(3)
_cell_formula_units_Z            2
_cell_length_a                   14.010(3)
_cell_length_b                   14.480(3)
_cell_length_c                   24.320(5)
_cell_measurement_reflns_used    9539
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.090
_cell_measurement_theta_min      6.992
_cell_volume                     4667.1(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      100
_diffrn_measured_fraction_theta_full 0.747
_diffrn_measured_fraction_theta_max 0.747
_diffrn_measurement_device_type
'Standard Huber 515.2 kappa model (APS 14 ID Beamline))'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.747
_diffrn_reflns_Laue_measured_fraction_max 0.747
_diffrn_reflns_number            11874
_diffrn_reflns_point_group_measured_fraction_full 0.747
_diffrn_reflns_point_group_measured_fraction_max 0.747
_diffrn_reflns_theta_full        29.090
_diffrn_reflns_theta_max         29.090
_diffrn_reflns_theta_min         6.992
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.553
_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         1.471
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         11874
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1204P)²+13.8210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11547
_reflns_number_total             11874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_1ns
_cod_original_cell_volume        4667.1(18)
_cod_database_code               7713873
_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
 N28A-C99A
 2.59 with sigma of 0.04
 N27B-C97B
 2.59 with sigma of 0.04
 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
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
N28A \\sim C100 \\sim C99A: 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(N28A) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C99A) \\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
5.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)
5.b Idealised Me refined as rotating group:
 C95(H95A,H95B,H95C), C93(H93A,H93B,H93C), C99A(H99A,H99B,H99C), C97B(H97A,
 H97B,H97C)
;
_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 0.33452(7) 0.41917(6) 0.14875(4) 0.0413(2) Uani 1 1 d . . . . .
Fe0B Fe 0.24682(7) 0.57925(7) 0.37523(4) 0.0454(3) Uani 1 1 d . . . . .
Fe0C Fe 0.09667(7) 0.30332(7) 0.26590(4) 0.0463(3) Uani 1 1 d . . . . .
F2 F 0.1328(3) 0.0477(3) 0.43122(16) 0.0628(10) Uani 1 1 d . . . . .
F4 F 0.1676(3) 0.0248(3) 0.52234(17) 0.0638(11) Uani 1 1 d . . . . .
F9 F 0.7209(4) 0.3002(4) 0.44168(17) 0.0774(14) Uani 1 1 d D . . . .
F1 F 0.2923(3) 0.1113(3) 0.4755(2) 0.0749(12) Uani 1 1 d . . . . .
N8 N 0.3371(4) 0.5339(4) 0.1114(2) 0.0421(12) Uani 1 1 d . . . . .
F3 F 0.1703(4) 0.1748(3) 0.4950(2) 0.0852(15) Uani 1 1 d . . . . .
N7 N 0.4592(4) 0.4368(4) 0.1111(2) 0.0436(12) Uani 1 1 d . . . . .
F11A F 0.6156(4) 0.2692(3) 0.3607(2) 0.0767(13) Uani 1 1 d D . . . .
F15A F 0.5735(4) 0.1762(4) 0.1298(2) 0.0935(16) Uani 1 1 d . . . . .
N1 N 0.2453(4) 0.3225(4) 0.0920(2) 0.0470(13) Uani 1 1 d . . . . .
N2 N 0.3414(4) 0.3034(4) 0.1816(2) 0.0434(12) Uani 1 1 d . . . . .
N14 N 0.1647(4) 0.1923(4) 0.2773(2) 0.0516(14) Uani 1 1 d . . . . .
N4 N 0.4741(4) 0.5617(4) 0.2428(2) 0.0434(12) Uani 1 1 d . . . . .
H4 H 0.466424 0.616702 0.231836 0.052 Uiso 1 1 calc R U . . .
N15 N 0.2226(4) 0.3679(4) 0.3272(2) 0.0442(12) Uani 1 1 d . . . . .
F13A F 0.7288(4) 0.2343(3) 0.1006(3) 0.0890(16) Uani 1 1 d . . . . .
N3 N 0.4243(4) 0.4746(4) 0.2179(2) 0.0424(12) Uani 1 1 d . . . . .
N22 N 0.3573(4) 0.6868(4) 0.2799(2) 0.0474(13) Uani 1 1 d . . . . .
H22 H 0.419290 0.687878 0.291386 0.057 Uiso 1 1 calc R U . . .
N11 N -0.0325(4) 0.3506(4) 0.2532(2) 0.0462(12) Uani 1 1 d . . . . .
N5 N 0.5656(4) 0.7167(4) 0.3245(2) 0.0475(13) Uani 1 1 d . . . . .
N16 N 0.2746(4) 0.4567(4) 0.3537(2) 0.0462(12) Uani 1 1 d . . . . .
F14A F 0.6532(4) 0.0741(3) 0.0986(3) 0.0960(17) Uani 1 1 d . . . . .
N10 N 0.1300(4) 0.3979(4) 0.1997(2) 0.0432(12) Uani 1 1 d . . . . .
N18 N 0.2655(4) 0.7100(4) 0.4114(2) 0.0502(13) Uani 1 1 d . . . . .
N9 N 0.2093(4) 0.4431(4) 0.1725(2) 0.0431(12) Uani 1 1 d . . . . .
F10A F 0.5914(4) 0.3606(4) 0.4336(2) 0.0907(16) Uani 1 1 d D . . . .
N17 N 0.3793(4) 0.6059(4) 0.4133(2) 0.0492(13) Uani 1 1 d . . . . .
N19 N 0.1710(4) 0.5071(4) 0.4323(2) 0.0516(13) Uani 1 1 d . . . . .
N21 N 0.2767(4) 0.6427(4) 0.3055(2) 0.0467(13) Uani 1 1 d . . . . .
F12A F 0.7167(4) 0.4179(4) 0.3834(2) 0.0881(15) Uani 1 1 d D . . . .
N23 N 0.4870(4) 0.7470(4) 0.1968(2) 0.0494(13) Uani 1 1 d . . . . .
N20 N 0.1150(4) 0.5642(4) 0.3417(2) 0.0518(14) Uani 1 1 d . . . . .
N12 N -0.0028(4) 0.2403(4) 0.3321(3) 0.0550(14) Uani 1 1 d . . . . .
N13 N 0.0068(5) 0.1752(4) 0.2041(3) 0.0546(14) Uani 1 1 d . . . . .
N26 N -0.1148(5) 0.5113(5) 0.0397(3) 0.0629(16) Uani 1 1 d . . . . .
C11 C 0.4561(5) 0.4102(4) 0.2478(2) 0.0439(14) Uani 1 1 d . . . . .
C6 C 0.2920(5) 0.2172(5) 0.1541(3) 0.0479(15) Uani 1 1 d . . . . .
C10 C 0.4097(5) 0.3100(5) 0.2272(3) 0.0453(15) Uani 1 1 d . . . . .
C29 C 0.4156(5) 0.5760(4) 0.0831(3) 0.0434(14) Uani 1 1 d . . . . .
N6 N 0.4945(5) 0.8712(4) 0.3238(3) 0.0609(15) Uani 1 1 d . . . . .
C18 C 0.6242(5) 0.7992(5) 0.3532(3) 0.0487(15) Uani 1 1 d . . . . .
C28 C 0.4883(5) 0.5206(5) 0.0843(3) 0.0451(14) Uani 1 1 d . . . . .
C34 C 0.1836(5) 0.5134(4) 0.1432(2) 0.0437(14) Uani 1 1 d . . . . .
C24 C 0.5185(5) 0.3790(5) 0.1117(3) 0.0456(15) Uani 1 1 d . . . . .
H24 H 0.497552 0.318877 0.128598 0.055 Uiso 1 1 calc R U . . .
C9 C 0.4296(5) 0.2272(5) 0.2464(3) 0.0474(15) Uani 1 1 d . . . . .
H9 H 0.477079 0.231225 0.277907 0.057 Uiso 1 1 calc R U . . .
C83 C 0.4089(5) 0.7809(4) 0.1995(3) 0.0454(15) Uani 1 1 d . . . . .
C33 C 0.2606(5) 0.5718(4) 0.1119(3) 0.0439(14) Uani 1 1 d . . . . .
C57 C 0.2778(5) 0.3069(5) 0.3422(3) 0.0481(15) Uani 1 1 d . . . . .
C30 C 0.4196(5) 0.6589(5) 0.0554(3) 0.0485(15) Uani 1 1 d . . . . .
H30 H 0.475337 0.688683 0.035921 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5802(5) 0.8810(5) 0.3564(3) 0.0487(15) Uani 1 1 d . . . . .
C14 C 0.6022(5) 0.6424(5) 0.3208(3) 0.0461(15) Uani 1 1 d . . . . .
C56 C 0.2381(5) 0.2069(5) 0.3195(3) 0.0519(16) Uani 1 1 d . . . . .
C12 C 0.5286(5) 0.4582(5) 0.2915(3) 0.0454(15) Uani 1 1 d . . . . .
H12 H 0.563695 0.430306 0.318442 0.055 Uiso 1 1 calc R U . . .
C32 C 0.2607(5) 0.6541(4) 0.0845(3) 0.0470(15) Uani 1 1 d . . . . .
H32 H 0.205981 0.679850 0.085119 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5377(5) 0.5544(5) 0.2869(3) 0.0464(15) Uani 1 1 d . . . . .
C27 C 0.5773(5) 0.5493(5) 0.0608(3) 0.0492(15) Uani 1 1 d . . . . .
H27 H 0.595994 0.608535 0.042795 0.059 Uiso 1 1 calc R U . . .
C96 C -0.1019(5) 0.4372(6) 0.0374(3) 0.0554(17) Uani 1 1 d . . . . .
C41 C -0.1135(5) 0.3097(5) 0.2795(3) 0.0498(16) Uani 1 1 d . . . . .
C51 C 0.0395(6) 0.0965(5) 0.2068(3) 0.0543(17) Uani 1 1 d . . . . .
C31 C 0.3401(5) 0.6979(5) 0.0566(3) 0.0506(16) Uani 1 1 d . . . . .
H31 H 0.341485 0.754971 0.037916 0.061 Uiso 1 1 calc R U . . .
C35 C 0.0876(5) 0.5130(4) 0.1508(3) 0.0461(15) Uani 1 1 d . . . . .
H35 H 0.051554 0.553726 0.135118 0.055 Uiso 1 1 calc R U . . .
C87 C 0.5642(5) 0.7964(5) 0.1685(3) 0.0494(15) Uani 1 1 d . . . . .
C59 C 0.3610(5) 0.4476(5) 0.3826(3) 0.0477(15) Uani 1 1 d . . . . .
C58 C 0.3639(5) 0.3532(5) 0.3767(3) 0.0486(15) Uani 1 1 d . . . . .
H58 H 0.413850 0.326770 0.392758 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6259(5) 0.9634(5) 0.3912(3) 0.0535(16) Uani 1 1 d . . . . .
H20 H 0.686254 0.969000 0.414576 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2295(5) 0.2282(5) 0.1042(3) 0.0472(15) Uani 1 1 d . . . . .
C21 C 0.5825(5) 1.0378(5) 0.3915(3) 0.0530(16) Uani 1 1 d . . . . .
H21 H 0.613624 1.095042 0.414773 0.064 Uiso 1 1 calc R U . . .
C1 C 0.1941(5) 0.3395(5) 0.0450(3) 0.0512(16) Uani 1 1 d . . . . .
H1 H 0.205471 0.404743 0.035272 0.061 Uiso 1 1 calc R U . . .
C36 C 0.0559(5) 0.4412(5) 0.1859(3) 0.0455(15) Uani 1 1 d . . . . .
C7 C 0.3084(5) 0.1324(5) 0.1725(3) 0.0513(16) Uani 1 1 d . . . . .
H7 H 0.272347 0.071240 0.154076 0.062 Uiso 1 1 calc R U . . .
C52 C 0.1192(5) 0.1016(5) 0.2521(3) 0.0530(17) Uani 1 1 d . . . . .
C37 C -0.0396(5) 0.4038(5) 0.2098(3) 0.0487(15) Uani 1 1 d . . . . .
C25 C 0.6076(5) 0.4030(5) 0.0891(3) 0.0505(16) Uani 1 1 d . . . . .
H25 H 0.647595 0.360436 0.090672 0.061 Uiso 1 1 calc R U . . .
C60 C 0.4257(5) 0.5357(5) 0.4132(3) 0.0499(16) Uani 1 1 d . . . . .
F16A F 0.5937(5) 0.1624(5) 0.0408(2) 0.114(2) Uani 1 1 d . . . . .
C80 C 0.1976(5) 0.6573(5) 0.2747(3) 0.0487(15) Uani 1 1 d . . . . .
C61 C 0.5228(5) 0.5533(6) 0.4401(3) 0.0550(17) Uani 1 1 d . . . . .
H61 H 0.554965 0.504198 0.440290 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6970(5) 0.6448(5) 0.3463(3) 0.0546(17) Uani 1 1 d . . . . .
H15 H 0.719711 0.589509 0.343834 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3783(6) 0.1391(5) 0.2183(3) 0.0540(17) Uani 1 1 d . . . . .
H8 H 0.391232 0.081840 0.230582 0.065 Uiso 1 1 calc R U . . .
C55 C 0.2689(6) 0.1300(5) 0.3407(3) 0.0544(17) Uani 1 1 d . . . . .
H55 H 0.319933 0.140524 0.371169 0.065 Uiso 1 1 calc R U . . .
C42 C -0.0958(5) 0.2513(5) 0.3258(3) 0.0508(16) Uani 1 1 d . . . . .
N24 N 0.6432(5) 0.6743(5) 0.1913(3) 0.0686(18) Uani 1 1 d . . . . .
C54 C 0.2218(6) 0.0378(5) 0.3155(3) 0.063(2) Uani 1 1 d . . . . .
H54 H 0.240704 -0.015802 0.329111 0.076 Uiso 1 1 calc R U . . .
C64 C 0.4273(5) 0.6930(5) 0.4399(3) 0.0519(16) Uani 1 1 d . . . . .
C43 C -0.1650(5) 0.2155(5) 0.3629(3) 0.0523(16) Uani 1 1 d . . . . .
H43 H -0.230261 0.222978 0.357283 0.063 Uiso 1 1 calc R U . . .
C2 C 0.1257(5) 0.2657(5) 0.0105(3) 0.0554(17) Uani 1 1 d . . . . .
H2 H 0.091572 0.280594 -0.022315 0.066 Uiso 1 1 calc R U . . .
C38 C -0.1307(5) 0.4177(5) 0.1895(3) 0.0541(17) Uani 1 1 d . . . . .
H38 H -0.134607 0.454750 0.158150 0.065 Uiso 1 1 calc R U . . .
C79 C 0.1022(5) 0.6119(5) 0.2954(3) 0.0529(17) Uani 1 1 d . . . . .
C63 C 0.5232(6) 0.7140(6) 0.4668(3) 0.0571(18) Uani 1 1 d . . . . .
H63 H 0.555754 0.775831 0.485466 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6391(5) 0.4906(5) 0.0638(3) 0.0511(16) Uani 1 1 d . . . . .
H26 H 0.701735 0.509551 0.048823 0.061 Uiso 1 1 calc R U . . .
C69 C 0.1991(6) 0.7609(5) 0.4093(3) 0.0539(17) Uani 1 1 d . . . . .
H69 H 0.133102 0.731092 0.391036 0.065 Uiso 1 1 calc R U . . .
C81 C 0.2292(6) 0.7119(5) 0.2295(3) 0.0510(16) Uani 1 1 d . . . . .
H81 H 0.188676 0.732501 0.201732 0.061 Uiso 1 1 calc R U . . .
C62 C 0.5716(6) 0.6440(6) 0.4665(3) 0.0580(18) Uani 1 1 d . . . . .
H62 H 0.638385 0.657974 0.484316 0.070 Uiso 1 1 calc R U . . .
C82 C 0.3317(5) 0.7292(5) 0.2343(3) 0.0474(15) Uani 1 1 d . . . . .
C53 C 0.1483(6) 0.0229(5) 0.2711(3) 0.0596(19) Uani 1 1 d . . . . .
H53 H 0.117697 -0.040141 0.253586 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1607(5) 0.1511(5) 0.0714(3) 0.0543(17) Uani 1 1 d . . . . .
H4A H 0.150350 0.086093 0.081378 0.065 Uiso 1 1 calc R U . . .
C88 C 0.6500(5) 0.7572(5) 0.1667(3) 0.0527(16) Uani 1 1 d . . . . .
N25 N 0.3648(6) 0.2178(6) -0.0013(3) 0.082(2) Uani 1 1 d . . . . .
C65 C 0.3599(6) 0.7551(5) 0.4378(3) 0.0523(16) Uani 1 1 d . . . . .
C17 C 0.7205(5) 0.8081(5) 0.3779(3) 0.0531(16) Uani 1 1 d . . . . .
H17 H 0.761384 0.867505 0.396665 0.064 Uiso 1 1 calc R U . . .
C3 C 0.1078(6) 0.1707(5) 0.0243(3) 0.0587(18) Uani 1 1 d . . . . .
H3 H 0.059874 0.119388 0.001763 0.070 Uiso 1 1 calc R U . . .
C44 C -0.1385(6) 0.1692(5) 0.4078(3) 0.0555(17) Uani 1 1 d . . . . .
H44 H -0.185173 0.145152 0.433605 0.067 Uiso 1 1 calc R U . . .
C40 C -0.2067(5) 0.3223(6) 0.2608(3) 0.0569(17) Uani 1 1 d . . . . .
H40 H -0.264341 0.293612 0.279106 0.068 Uiso 1 1 calc R U . . .
C74 C 0.0672(6) 0.4775(5) 0.4190(3) 0.0559(17) Uani 1 1 d . . . . .
C70 C 0.2073(6) 0.4759(5) 0.4790(3) 0.0557(17) Uani 1 1 d . . . . .
H70 H 0.278070 0.498702 0.489620 0.067 Uiso 1 1 calc R U . . .
C50 C 0.0027(5) 0.0179(5) 0.1676(3) 0.0582(18) Uani 1 1 d . . . . .
H50 H 0.026984 -0.036525 0.170557 0.070 Uiso 1 1 calc R U . . .
C75 C 0.0353(6) 0.5189(5) 0.3688(3) 0.0570(18) Uani 1 1 d . . . . .
C16 C 0.7565(6) 0.7289(5) 0.3749(3) 0.0574(17) Uani 1 1 d . . . . .
H16 H 0.821492 0.732863 0.392522 0.069 Uiso 1 1 calc R U . . .
C39 C -0.2140(6) 0.3770(6) 0.2154(3) 0.0589(18) Uani 1 1 d . . . . .
H39 H -0.276669 0.386053 0.202469 0.071 Uiso 1 1 calc R U . . .
C84 C 0.3987(6) 0.8611(5) 0.1729(3) 0.0573(17) Uani 1 1 d . . . . .
H84 H 0.341130 0.882076 0.175042 0.069 Uiso 1 1 calc R U . . .
C49 C -0.0690(6) 0.0198(5) 0.1249(3) 0.064(2) Uani 1 1 d . . . . .
H49 H -0.093332 -0.032602 0.097542 0.077 Uiso 1 1 calc R U . . .
C22 C 0.4955(6) 1.0283(5) 0.3585(3) 0.0627(19) Uani 1 1 d . . . . .
H22A H 0.464524 1.078322 0.358399 0.075 Uiso 1 1 calc R U . . .
C66 C 0.3880(6) 0.8483(5) 0.4610(3) 0.0614(19) Uani 1 1 d . . . . .
H66 H 0.454548 0.877963 0.478619 0.074 Uiso 1 1 calc R U . . .
C95 C -0.0833(7) 0.3439(6) 0.0358(4) 0.068(2) Uani 1 1 d . . . . .
H95A H -0.072846 0.327057 -0.001888 0.102 Uiso 1 1 calc R U . . .
H95B H -0.141516 0.294105 0.047108 0.102 Uiso 1 1 calc R U . . .
H95C H -0.023054 0.347691 0.061239 0.102 Uiso 1 1 calc R U . . .
C47 C -0.0639(6) 0.1750(5) 0.1635(3) 0.0581(18) Uani 1 1 d . . . . .
H47 H -0.088296 0.229448 0.162328 0.070 Uiso 1 1 calc R U . . .
C48 C -0.1057(6) 0.0997(5) 0.1220(3) 0.0631(19) Uani 1 1 d . . . . .
H48 H -0.156154 0.102855 0.093466 0.076 Uiso 1 1 calc R U . . .
C46 C 0.0206(6) 0.1951(6) 0.3762(3) 0.067(2) Uani 1 1 d . . . . .
H46 H 0.086182 0.188141 0.381281 0.080 Uiso 1 1 calc R U . . .
C85 C 0.4760(6) 0.9097(5) 0.1430(3) 0.0581(18) Uani 1 1 d . . . . .
H85 H 0.471878 0.964552 0.123468 0.070 Uiso 1 1 calc R U . . .
C67 C 0.3177(7) 0.8984(6) 0.4584(3) 0.065(2) Uani 1 1 d . . . . .
H67 H 0.335629 0.962830 0.474370 0.078 Uiso 1 1 calc R U . . .
C94 C 0.3639(6) 0.1426(7) 0.0102(3) 0.067(2) Uani 1 1 d . . . . .
C73 C 0.0033(7) 0.4142(6) 0.4511(4) 0.069(2) Uani 1 1 d . . . . .
H73 H -0.067632 0.393589 0.440889 0.082 Uiso 1 1 calc R U . . .
C77 C -0.0733(6) 0.5717(6) 0.3027(3) 0.068(2) Uani 1 1 d . . . . .
H77 H -0.138559 0.574335 0.289376 0.081 Uiso 1 1 calc R U . . .
C78 C 0.0071(6) 0.6171(6) 0.2754(3) 0.0614(19) Uani 1 1 d . . . . .
H78 H -0.001599 0.651558 0.243567 0.074 Uiso 1 1 calc R U . . .
C68 C 0.2226(7) 0.8545(6) 0.4326(3) 0.066(2) Uani 1 1 d . . . . .
H68 H 0.173405 0.887663 0.430667 0.079 Uiso 1 1 calc R U . . .
C86 C 0.5584(6) 0.8776(5) 0.1421(3) 0.0611(19) Uani 1 1 d . . . . .
H86 H 0.612582 0.912267 0.122846 0.073 Uiso 1 1 calc R U . . .
C23 C 0.4527(7) 0.9434(6) 0.3248(4) 0.072(2) Uani 1 1 d . . . . .
H23 H 0.391673 0.936201 0.301688 0.086 Uiso 1 1 calc R U . . .
C72 C 0.0441(7) 0.3818(6) 0.4978(3) 0.071(2) Uani 1 1 d . . . . .
H72 H 0.001459 0.338357 0.519988 0.085 Uiso 1 1 calc R U . . .
C45 C -0.0442(6) 0.1578(6) 0.4151(3) 0.065(2) Uani 1 1 d . . . . .
H45 H -0.024282 0.125619 0.445716 0.078 Uiso 1 1 calc R U . . .
C91 C 0.8031(6) 0.6764(6) 0.1646(3) 0.0627(19) Uani 1 1 d . . . . .
H91 H 0.855724 0.647589 0.164784 0.075 Uiso 1 1 calc R U . . .
C76 C -0.0613(6) 0.5216(6) 0.3498(3) 0.065(2) Uani 1 1 d . . . . .
H76 H -0.117480 0.490110 0.368499 0.078 Uiso 1 1 calc R U . . .
C71 C 0.1482(7) 0.4130(6) 0.5124(3) 0.066(2) Uani 1 1 d . . . . .
H71 H 0.177639 0.391368 0.544468 0.079 Uiso 1 1 calc R U . . .
B3 B 0.6599(5) 0.3352(5) 0.4060(3) 0.0521(19) Uani 1 1 d D . . . .
C92 C 0.7188(7) 0.6347(6) 0.1895(4) 0.072(2) Uani 1 1 d . . . . .
H92 H 0.712945 0.575097 0.206390 0.086 Uiso 1 1 calc R U . . .
B1 B 0.1895(7) 0.0904(6) 0.4815(4) 0.059(2) Uani 1 1 d . . . . .
C89 C 0.7328(7) 0.8005(6) 0.1399(4) 0.078(2) Uani 1 1 d . . . . .
H89 H 0.736699 0.858434 0.121538 0.094 Uiso 1 1 calc R U . . .
C90 C 0.8093(7) 0.7604(7) 0.1395(5) 0.084(3) Uani 1 1 d . . . . .
H90 H 0.866959 0.791289 0.121716 0.101 Uiso 1 1 calc R U . . .
C93 C 0.3627(8) 0.0472(7) 0.0258(5) 0.090(3) Uani 1 1 d . . . . .
H93A H 0.378604 0.012116 -0.005285 0.135 Uiso 1 1 calc R U . . .
H93B H 0.295614 0.011600 0.035357 0.135 Uiso 1 1 calc R U . . .
H93C H 0.413012 0.052749 0.057818 0.135 Uiso 1 1 calc R U . . .
B4 B 0.6408(8) 0.1620(7) 0.0952(5) 0.071(3) Uani 1 1 d . . . . .
N28A N 0.0073(11) 0.8020(10) 0.3479(8) 0.193(5) Uani 1 1 d D U . . .
C100 C -0.0220(13) 0.8669(10) 0.3479(9) 0.157(5) Uani 1 1 d D U . . .
C99A C -0.0516(11) 0.9542(9) 0.3511(8) 0.146(5) Uani 1 1 d D U . . .
H99A H -0.101603 0.952873 0.319497 0.220 Uiso 1 1 calc R U . . .
H99B H 0.007732 1.011165 0.350163 0.220 Uiso 1 1 calc R U . . .
H99C H -0.080977 0.957640 0.385628 0.220 Uiso 1 1 calc R U . . .
N27B N 0.7935(11) 0.9997(13) 0.2514(6) 0.181(6) Uani 1 1 d D U . . .
C98B C 0.7282(12) 1.0315(12) 0.2471(6) 0.141(5) Uani 1 1 d D U . . .
C97B C 0.6444(11) 1.0720(11) 0.2432(6) 0.145(5) Uani 1 1 d D U . . .
H97A H 0.648821 1.113528 0.211827 0.217 Uiso 1 1 calc R U . . .
H97B H 0.647593 1.110492 0.277487 0.217 Uiso 1 1 calc R U . . .
H97C H 0.580472 1.019034 0.237740 0.217 Uiso 1 1 calc R U . . .
F5 F 0.1680(4) 0.8933(4) 0.1526(2) 0.0872(15) Uani 1 1 d . . . . .
F6 F 0.0548(5) 0.8911(4) 0.0790(2) 0.0973(18) Uani 1 1 d . . . . .
F8 F 0.0712(4) 0.7505(4) 0.1079(2) 0.0884(15) Uani 1 1 d . . . . .
F7 F 0.1958(4) 0.8471(4) 0.0679(2) 0.0945(16) Uani 1 1 d . . . . .
B2 B 0.1217(7) 0.8456(6) 0.1022(4) 0.063(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 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 80.2(2) . . ?
N8 Fe0A N1 98.5(2) . . ?
N8 Fe0A N3 101.2(2) . . ?
N8 Fe0A N9 79.8(2) . . ?
N7 Fe0A N9 160.0(2) . . ?
N1 Fe0A N7 94.8(2) . . ?
N1 Fe0A N3 160.3(2) . . ?
N1 Fe0A N9 87.8(2) . . ?
N2 Fe0A N8 174.4(2) . . ?
N2 Fe0A N7 94.4(2) . . ?
N2 Fe0A N1 80.6(2) . . ?
N2 Fe0A N3 79.7(2) . . ?
N2 Fe0A N9 105.6(2) . . ?
N3 Fe0A N7 87.7(2) . . ?
N3 Fe0A N9 96.6(2) . . ?
N16 Fe0B N18 160.3(2) . . ?
N17 Fe0B N16 80.6(2) . . ?
N17 Fe0B N18 79.7(2) . . ?
N17 Fe0B N19 98.1(2) . . ?
N17 Fe0B N21 101.1(2) . . ?
N19 Fe0B N16 87.0(2) . . ?
N19 Fe0B N18 94.8(2) . . ?
N19 Fe0B N21 160.7(2) . . ?
N21 Fe0B N16 96.4(2) . . ?
N21 Fe0B N18 88.3(2) . . ?
N20 Fe0B N16 105.1(2) . . ?
N20 Fe0B N18 94.6(2) . . ?
N20 Fe0B N17 174.1(2) . . ?
N20 Fe0B N19 81.2(3) . . ?
N20 Fe0B N21 79.6(2) . . ?
N14 Fe0C N15 76.7(2) . . ?
N14 Fe0C N11 151.3(2) . . ?
N14 Fe0C N10 120.7(2) . . ?
N14 Fe0C N12 88.5(2) . . ?
N14 Fe0C N13 73.1(2) . . ?
N15 Fe0C N12 91.3(2) . . ?
N15 Fe0C N13 149.6(2) . . ?
N11 Fe0C N15 124.2(2) . . ?
N11 Fe0C N10 77.2(2) . . ?
N11 Fe0C N12 73.0(2) . . ?
N11 Fe0C N13 85.2(2) . . ?
N10 Fe0C N15 102.1(2) . . ?
N10 Fe0C N12 149.9(2) . . ?
N10 Fe0C N13 90.9(2) . . ?
N12 Fe0C N13 90.8(2) . . ?
C29 N8 Fe0A 119.4(4) . . ?
C33 N8 Fe0A 120.6(4) . . ?
C33 N8 C29 119.9(5) . . ?
C28 N7 Fe0A 114.5(4) . . ?
C24 N7 Fe0A 127.9(4) . . ?
C24 N7 C28 117.5(5) . . ?
C5 N1 Fe0A 114.9(4) . . ?
C1 N1 Fe0A 127.7(4) . . ?
C1 N1 C5 117.3(6) . . ?
C6 N2 Fe0A 118.9(4) . . ?
C6 N2 C10 121.1(5) . . ?
C10 N2 Fe0A 119.0(4) . . ?
C56 N14 Fe0C 116.9(4) . . ?
C56 N14 C52 120.7(6) . . ?
C52 N14 Fe0C 120.5(5) . . ?
N3 N4 H4 124.4 . . ?
N3 N4 C13 111.2(5) . . ?
C13 N4 H4 124.4 . . ?
N16 N15 Fe0C 140.0(4) . . ?
C57 N15 Fe0C 113.6(4) . . ?
C57 N15 N16 106.0(5) . . ?
N4 N3 Fe0A 138.6(4) . . ?
N4 N3 C11 105.8(5) . . ?
C11 N3 Fe0A 115.1(4) . . ?
N21 N22 H22 124.1 . . ?
N21 N22 C82 111.8(6) . . ?
C82 N22 H22 124.1 . . ?
C41 N11 Fe0C 120.1(4) . . ?
C37 N11 Fe0C 117.4(4) . . ?
C37 N11 C41 120.7(6) . . ?
C14 N5 C18 118.3(6) . . ?
N15 N16 Fe0B 137.8(4) . . ?
N15 N16 C59 107.4(5) . . ?
C59 N16 Fe0B 112.9(4) . . ?
N9 N10 Fe0C 139.3(4) . . ?
N9 N10 C36 106.8(5) . . ?
C36 N10 Fe0C 112.7(4) . . ?
C69 N18 Fe0B 127.9(5) . . ?
C69 N18 C65 117.0(6) . . ?
C65 N18 Fe0B 114.9(4) . . ?
N10 N9 Fe0A 138.8(4) . . ?
N10 N9 C34 107.3(5) . . ?
C34 N9 Fe0A 112.0(4) . . ?
C60 N17 Fe0B 119.3(5) . . ?
C64 N17 Fe0B 120.8(5) . . ?
C64 N17 C60 119.9(6) . . ?
C74 N19 Fe0B 114.5(5) . . ?
C70 N19 Fe0B 128.0(5) . . ?
C70 N19 C74 117.2(6) . . ?
N22 N21 Fe0B 138.7(4) . . ?
N22 N21 C80 105.3(5) . . ?
C80 N21 Fe0B 115.6(4) . . ?
C83 N23 C87 118.9(6) . . ?
C79 N20 Fe0B 119.2(5) . . ?
C75 N20 Fe0B 119.1(5) . . ?
C75 N20 C79 120.8(6) . . ?
C42 N12 Fe0C 115.3(4) . . ?
C46 N12 Fe0C 127.4(5) . . ?
C46 N12 C42 117.3(6) . . ?
C51 N13 Fe0C 114.6(5) . . ?
C47 N13 Fe0C 127.2(4) . . ?
C47 N13 C51 117.7(6) . . ?
N3 C11 C10 114.1(6) . . ?
N3 C11 C12 110.4(5) . . ?
C12 C11 C10 135.5(6) . . ?
N2 C6 C5 111.8(5) . . ?
N2 C6 C7 120.2(6) . . ?
C7 C6 C5 127.8(6) . . ?
N2 C10 C11 110.9(5) . . ?
N2 C10 C9 120.5(6) . . ?
C9 C10 C11 128.5(6) . . ?
N8 C29 C28 112.0(5) . . ?
N8 C29 C30 120.9(6) . . ?
C30 C29 C28 127.0(6) . . ?
C19 N6 C23 118.9(6) . . ?
N5 C18 C19 116.6(6) . . ?
N5 C18 C17 121.8(6) . . ?
C17 C18 C19 121.6(6) . . ?
N7 C28 C29 113.4(5) . . ?
N7 C28 C27 122.5(6) . . ?
C27 C28 C29 124.1(6) . . ?
N9 C34 C33 115.6(5) . . ?
N9 C34 C35 110.6(5) . . ?
C35 C34 C33 133.8(6) . . ?
N7 C24 H24 118.5 . . ?
N7 C24 C25 123.0(6) . . ?
C25 C24 H24 118.5 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 H9 121.0 . . ?
N23 C83 C82 116.5(5) . . ?
N23 C83 C84 123.8(6) . . ?
C84 C83 C82 119.7(6) . . ?
N8 C33 C34 110.4(5) . . ?
N8 C33 C32 121.3(6) . . ?
C32 C33 C34 128.2(6) . . ?
N15 C57 C56 116.9(6) . . ?
C58 C57 N15 112.3(6) . . ?
C58 C57 C56 130.8(6) . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
N6 C19 C18 116.8(6) . . ?
N6 C19 C20 121.2(6) . . ?
C20 C19 C18 122.0(6) . . ?
N5 C14 C13 116.9(6) . . ?
N5 C14 C15 123.0(6) . . ?
C15 C14 C13 120.1(6) . . ?
N14 C56 C57 114.1(6) . . ?
N14 C56 C55 121.6(7) . . ?
C55 C56 C57 124.2(7) . . ?
C11 C12 H12 127.7 . . ?
C13 C12 C11 104.6(6) . . ?
C13 C12 H12 127.7 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.2(6) . . ?
C31 C32 H32 120.4 . . ?
N4 C13 C14 120.9(6) . . ?
N4 C13 C12 108.0(6) . . ?
C12 C13 C14 131.1(6) . . ?
C28 C27 H27 120.5 . . ?
C28 C27 C26 119.0(6) . . ?
C26 C27 H27 120.5 . . ?
N26 C96 C95 178.3(8) . . ?
N11 C41 C42 115.1(6) . . ?
N11 C41 C40 119.7(6) . . ?
C40 C41 C42 125.2(6) . . ?
N13 C51 C52 115.3(6) . . ?
N13 C51 C50 122.0(7) . . ?
C50 C51 C52 122.6(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(6) . . ?
C32 C31 H31 120.0 . . ?
C34 C35 H35 127.7 . . ?
C36 C35 C34 104.6(5) . . ?
C36 C35 H35 127.7 . . ?
N23 C87 C88 117.4(6) . . ?
N23 C87 C86 119.5(6) . . ?
C86 C87 C88 123.1(6) . . ?
N16 C59 C58 110.6(6) . . ?
N16 C59 C60 114.7(6) . . ?
C58 C59 C60 134.6(6) . . ?
C57 C58 C59 103.6(6) . . ?
C57 C58 H58 128.2 . . ?
C59 C58 H58 128.2 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(7) . . ?
C21 C20 H20 120.3 . . ?
N1 C5 C6 113.1(6) . . ?
N1 C5 C4 122.3(6) . . ?
C4 C5 C6 124.5(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(7) . . ?
C22 C21 H21 120.1 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(6) . . ?
C2 C1 H1 118.5 . . ?
N10 C36 C37 117.5(5) . . ?
C35 C36 N10 110.7(6) . . ?
C35 C36 C37 131.8(6) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.7(6) . . ?
C8 C7 H7 120.6 . . ?
N14 C52 C51 114.7(6) . . ?
N14 C52 C53 119.8(7) . . ?
C53 C52 C51 125.5(7) . . ?
N11 C37 C36 113.1(6) . . ?
N11 C37 C38 121.8(6) . . ?
C38 C37 C36 125.1(6) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(6) . . ?
C26 C25 H25 120.3 . . ?
N17 C60 C59 111.1(6) . . ?
N17 C60 C61 120.7(6) . . ?
C61 C60 C59 128.3(6) . . ?
N21 C80 C79 113.2(6) . . ?
N21 C80 C81 110.7(6) . . ?
C81 C80 C79 136.0(6) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 C60 118.6(7) . . ?
C62 C61 H61 120.7 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(6) . . ?
C16 C15 H15 120.8 . . ?
C9 C8 C7 121.4(6) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C56 C55 H55 121.3 . . ?
C54 C55 C56 117.5(7) . . ?
C54 C55 H55 121.3 . . ?
N12 C42 C41 114.6(6) . . ?
N12 C42 C43 121.6(6) . . ?
C43 C42 C41 123.6(6) . . ?
C88 N24 C92 118.8(7) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 C55 121.1(7) . . ?
C53 C54 H54 119.5 . . ?
N17 C64 C63 121.7(7) . . ?
N17 C64 C65 110.4(6) . . ?
C63 C64 C65 127.8(7) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(6) . . ?
C44 C43 H43 120.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(7) . . ?
C3 C2 H2 120.4 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.7(7) . . ?
C39 C38 H38 120.6 . . ?
N20 C79 C80 111.2(6) . . ?
N20 C79 C78 120.6(7) . . ?
C78 C79 C80 128.1(7) . . ?
C64 C63 H63 120.5 . . ?
C64 C63 C62 119.0(7) . . ?
C62 C63 H63 120.5 . . ?
C27 C26 C25 118.7(6) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N18 C69 H69 118.4 . . ?
N18 C69 C68 123.1(7) . . ?
C68 C69 H69 118.4 . . ?
C80 C81 H81 127.6 . . ?
C82 C81 C80 104.8(6) . . ?
C82 C81 H81 127.6 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.1(7) . . ?
C63 C62 H62 119.9 . . ?
N22 C82 C83 120.7(6) . . ?
N22 C82 C81 107.5(6) . . ?
C81 C82 C83 131.8(6) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 C52 119.2(7) . . ?
C54 C53 H53 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4A 120.4 . . ?
N24 C88 C87 116.9(6) . . ?
N24 C88 C89 120.0(7) . . ?
C89 C88 C87 123.1(7) . . ?
N18 C65 C64 113.6(6) . . ?
N18 C65 C66 122.5(7) . . ?
C66 C65 C64 123.9(7) . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 119.1(7) . . ?
C16 C17 H17 120.5 . . ?
C2 C3 C4 119.1(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(7) . . ?
C45 C44 H44 120.1 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.5(7) . . ?
C39 C40 H40 120.3 . . ?
N19 C74 C75 112.8(6) . . ?
N19 C74 C73 121.7(7) . . ?
C73 C74 C75 125.5(7) . . ?
N19 C70 H70 118.0 . . ?
N19 C70 C71 123.9(8) . . ?
C71 C70 H70 118.0 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.6(6) . . ?
C49 C50 H50 120.2 . . ?
N20 C75 C74 111.5(6) . . ?
N20 C75 C76 120.2(7) . . ?
C76 C75 C74 128.1(7) . . ?
C15 C16 C17 119.2(7) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C38 C39 C40 119.7(7) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C83 C84 H84 121.4 . . ?
C83 C84 C85 117.3(7) . . ?
C85 C84 H84 121.4 . . ?
C50 C49 H49 120.3 . . ?
C50 C49 C48 119.4(7) . . ?
C48 C49 H49 120.3 . . ?
C21 C22 H22A 120.9 . . ?
C21 C22 C23 118.2(7) . . ?
C23 C22 H22A 120.9 . . ?
C65 C66 H66 120.5 . . ?
C65 C66 C67 119.0(8) . . ?
C67 C66 H66 120.5 . . ?
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 117.7 . . ?
N13 C47 C48 124.7(7) . . ?
C48 C47 H47 117.7 . . ?
C49 C48 C47 116.5(7) . . ?
C49 C48 H48 121.7 . . ?
C47 C48 H48 121.7 . . ?
N12 C46 H46 117.8 . . ?
N12 C46 C45 124.4(7) . . ?
C45 C46 H46 117.8 . . ?
C84 C85 H85 120.4 . . ?
C86 C85 C84 119.1(7) . . ?
C86 C85 H85 120.4 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.5(7) . . ?
C68 C67 H67 120.3 . . ?
N25 C94 C93 179.0(10) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 C74 119.1(8) . . ?
C72 C73 H73 120.5 . . ?
C78 C77 H77 119.4 . . ?
C78 C77 C76 121.1(7) . . ?
C76 C77 H77 119.4 . . ?
C79 C78 H78 120.7 . . ?
C77 C78 C79 118.7(7) . . ?
C77 C78 H78 120.7 . . ?
C69 C68 H68 120.6 . . ?
C67 C68 C69 118.8(7) . . ?
C67 C68 H68 120.6 . . ?
C87 C86 H86 119.3 . . ?
C85 C86 C87 121.4(7) . . ?
C85 C86 H86 119.3 . . ?
N6 C23 C22 122.5(7) . . ?
N6 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C73 C72 H72 120.1 . . ?
C73 C72 C71 119.9(8) . . ?
C71 C72 H72 120.1 . . ?
C44 C45 C46 117.3(7) . . ?
C44 C45 H45 121.3 . . ?
C46 C45 H45 121.3 . . ?
C92 C91 H91 121.1 . . ?
C90 C91 H91 121.1 . . ?
C90 C91 C92 117.8(7) . . ?
C75 C76 H76 120.7 . . ?
C77 C76 C75 118.5(8) . . ?
C77 C76 H76 120.7 . . ?
C70 C71 C72 118.2(8) . . ?
C70 C71 H71 120.9 . . ?
C72 C71 H71 120.9 . . ?
F9 B3 F11A 111.1(5) . . ?
F9 B3 F12A 110.0(6) . . ?
F10A B3 F9 110.2(5) . . ?
F10A B3 F11A 113.0(6) . . ?
F10A B3 F12A 107.3(6) . . ?
F12A B3 F11A 105.0(5) . . ?
N24 C92 C91 123.1(8) . . ?
N24 C92 H92 118.5 . . ?
C91 C92 H92 118.5 . . ?
F4 B1 F2 109.3(6) . . ?
F4 B1 F1 107.8(6) . . ?
F1 B1 F2 108.7(7) . . ?
F3 B1 F2 110.1(6) . . ?
F3 B1 F4 111.8(7) . . ?
F3 B1 F1 109.0(7) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 C88 120.2(8) . . ?
C90 C89 H89 119.9 . . ?
C91 C90 C89 120.1(8) . . ?
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 F16A 105.1(8) . . ?
F13A B4 F15A 113.3(8) . . ?
F13A B4 F16A 107.0(8) . . ?
F14A B4 F15A 112.6(7) . . ?
F14A B4 F13A 112.7(8) . . ?
F14A B4 F16A 105.3(8) . . ?
N28A C100 C99A 175(2) . . ?
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 178.4(16) . . ?
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 . . ?
F5 B2 F6 109.3(6) . . ?
F5 B2 F7 108.7(7) . . ?
F6 B2 F7 111.1(8) . . ?
F8 B2 F5 111.7(8) . . ?
F8 B2 F6 109.3(8) . . ?
F8 B2 F7 106.8(7) . . ?
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 1.907(5) . ?
Fe0A N7 2.006(5) . ?
Fe0A N1 1.976(6) . ?
Fe0A N2 1.899(5) . ?
Fe0A N3 1.984(5) . ?
Fe0A N9 2.024(5) . ?
Fe0B N16 1.996(5) . ?
Fe0B N18 1.998(5) . ?
Fe0B N17 1.908(6) . ?
Fe0B N19 1.963(6) . ?
Fe0B N21 1.972(5) . ?
Fe0B N20 1.887(6) . ?
Fe0C N14 2.113(5) . ?
Fe0C N15 2.143(5) . ?
Fe0C N11 2.118(5) . ?
Fe0C N10 2.138(5) . ?
Fe0C N12 2.266(6) . ?
Fe0C N13 2.309(6) . ?
F2 B1 1.404(10) . ?
F4 B1 1.385(9) . ?
F9 B3 1.368(7) . ?
F1 B1 1.403(10) . ?
N8 C29 1.350(8) . ?
N8 C33 1.346(8) . ?
F3 B1 1.367(9) . ?
N7 C28 1.364(8) . ?
N7 C24 1.346(8) . ?
F11A B3 1.399(8) . ?
F15A B4 1.381(11) . ?
N1 C5 1.362(8) . ?
N1 C1 1.353(9) . ?
N2 C6 1.349(8) . ?
N2 C10 1.369(8) . ?
N14 C56 1.339(9) . ?
N14 C52 1.370(9) . ?
N4 H4 0.8800 . ?
N4 N3 1.334(7) . ?
N4 C13 1.349(8) . ?
N15 N16 1.375(7) . ?
N15 C57 1.372(8) . ?
F13A B4 1.345(11) . ?
N3 C11 1.348(8) . ?
N22 H22 0.8800 . ?
N22 N21 1.341(7) . ?
N22 C82 1.350(8) . ?
N11 C41 1.344(8) . ?
N11 C37 1.336(8) . ?
N5 C18 1.353(9) . ?
N5 C14 1.329(8) . ?
N16 C59 1.380(8) . ?
F14A B4 1.338(10) . ?
N10 N9 1.355(7) . ?
N10 C36 1.385(8) . ?
N18 C69 1.349(9) . ?
N18 C65 1.366(9) . ?
N9 C34 1.371(8) . ?
F10A B3 1.356(7) . ?
N17 C60 1.362(9) . ?
N17 C64 1.347(9) . ?
N19 C74 1.385(9) . ?
N19 C70 1.341(9) . ?
N21 C80 1.347(8) . ?
F12A B3 1.385(8) . ?
N23 C83 1.334(8) . ?
N23 C87 1.366(9) . ?
N20 C79 1.361(9) . ?
N20 C75 1.357(9) . ?
N12 C42 1.354(8) . ?
N12 C46 1.334(9) . ?
N13 C51 1.352(8) . ?
N13 C47 1.323(9) . ?
N26 C96 1.142(9) . ?
C11 C10 1.449(9) . ?
C11 C12 1.398(9) . ?
C6 C5 1.464(9) . ?
C6 C7 1.392(9) . ?
C10 C9 1.393(8) . ?
C29 C28 1.474(9) . ?
C29 C30 1.382(9) . ?
N6 C19 1.335(9) . ?
N6 C23 1.345(9) . ?
C18 C19 1.496(9) . ?
C18 C17 1.387(10) . ?
C28 C27 1.379(9) . ?
C34 C33 1.451(9) . ?
C34 C35 1.374(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.381(10) . ?
C83 C82 1.476(9) . ?
C83 C84 1.381(9) . ?
C33 C32 1.380(9) . ?
C57 C56 1.456(10) . ?
C57 C58 1.371(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(9) . ?
C19 C20 1.387(10) . ?
C14 C13 1.488(9) . ?
C14 C15 1.396(9) . ?
C56 C55 1.403(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.361(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(9) . ?
C96 C95 1.451(10) . ?
C41 C42 1.471(10) . ?
C41 C40 1.404(10) . ?
C51 C52 1.470(11) . ?
C51 C50 1.397(10) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.360(9) . ?
C87 C88 1.480(10) . ?
C87 C86 1.375(10) . ?
C59 C58 1.383(9) . ?
C59 C60 1.453(10) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.387(9) . ?
C5 C4 1.397(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.357(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(10) . ?
C36 C37 1.470(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(10) . ?
C52 C53 1.395(9) . ?
C37 C38 1.394(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(10) . ?
C60 C61 1.393(10) . ?
F16A B4 1.418(13) . ?
C80 C79 1.447(10) . ?
C80 C81 1.401(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(10) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.389(11) . ?
C42 C43 1.386(9) . ?
N24 C88 1.337(9) . ?
N24 C92 1.353(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.378(11) . ?
C64 C63 1.374(10) . ?
C64 C65 1.486(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.364(10) . ?
C79 C78 1.395(10) . ?
C63 H63 0.9500 . ?
C63 C62 1.380(11) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.384(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.372(10) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.383(10) . ?
C88 C89 1.379(11) . ?
N25 C94 1.128(10) . ?
C65 C66 1.373(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(10) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.375(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.389(10) . ?
C74 C75 1.463(11) . ?
C74 C73 1.390(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.377(10) . ?
C50 H50 0.9500 . ?
C50 C49 1.376(11) . ?
C75 C76 1.397(11) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.386(10) . ?
C49 H49 0.9500 . ?
C49 C48 1.403(10) . ?
C22 H22A 0.9500 . ?
C22 C23 1.393(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.387(11) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.409(10) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.386(10) . ?
C85 H85 0.9500 . ?
C85 C86 1.371(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.366(12) . ?
C94 C93 1.438(12) . ?
C73 H73 0.9500 . ?
C73 C72 1.376(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.368(11) . ?
C77 C76 1.393(12) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.394(12) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.364(11) . ?
C91 C90 1.359(12) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.366(12) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N28A C100 1.134(8) . ?
C100 C99A 1.448(9) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.140(8) . ?
C98B C97B 1.459(9) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
F5 B2 1.385(10) . ?
F6 B2 1.385(10) . ?
F8 B2 1.363(10) . ?
F7 B2 1.393(11) . ?
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 2.3(7) . . . . ?
Fe0A N8 C29 C30 179.7(5) . . . . ?
Fe0A N8 C33 C34 -0.4(7) . . . . ?
Fe0A N8 C33 C32 -179.2(5) . . . . ?
Fe0A N7 C28 C29 -6.6(7) . . . . ?
Fe0A N7 C28 C27 173.6(5) . . . . ?
Fe0A N7 C24 C25 -173.2(5) . . . . ?
Fe0A N1 C5 C6 -6.9(7) . . . . ?
Fe0A N1 C5 C4 173.4(5) . . . . ?
Fe0A N1 C1 C2 -173.7(5) . . . . ?
Fe0A N2 C6 C5 -6.7(7) . . . . ?
Fe0A N2 C6 C7 169.7(5) . . . . ?
Fe0A N2 C10 C11 8.9(7) . . . . ?
Fe0A N2 C10 C9 -168.5(5) . . . . ?
Fe0A N3 C11 C10 -6.7(7) . . . . ?
Fe0A N3 C11 C12 172.4(4) . . . . ?
Fe0A N9 C34 C33 -14.2(7) . . . . ?
Fe0A N9 C34 C35 166.4(4) . . . . ?
Fe0B N16 C59 C58 165.2(4) . . . . ?
Fe0B N16 C59 C60 -12.9(7) . . . . ?
Fe0B N18 C69 C68 -174.9(5) . . . . ?
Fe0B N18 C65 C64 -6.6(7) . . . . ?
Fe0B N18 C65 C66 174.7(5) . . . . ?
Fe0B N17 C60 C59 -0.7(7) . . . . ?
Fe0B N17 C60 C61 179.3(5) . . . . ?
Fe0B N17 C64 C63 -179.0(5) . . . . ?
Fe0B N17 C64 C65 4.2(7) . . . . ?
Fe0B N19 C74 C75 -8.6(7) . . . . ?
Fe0B N19 C74 C73 170.7(5) . . . . ?
Fe0B N19 C70 C71 -169.5(5) . . . . ?
Fe0B N21 C80 C79 -7.5(7) . . . . ?
Fe0B N21 C80 C81 173.5(4) . . . . ?
Fe0B N20 C79 C80 8.5(7) . . . . ?
Fe0B N20 C79 C78 -168.1(5) . . . . ?
Fe0B N20 C75 C74 -7.1(7) . . . . ?
Fe0B N20 C75 C76 168.7(5) . . . . ?
Fe0C N14 C56 C57 -15.1(7) . . . . ?
Fe0C N14 C56 C55 161.9(5) . . . . ?
Fe0C N14 C52 C51 16.0(8) . . . . ?
Fe0C N14 C52 C53 -162.4(5) . . . . ?
Fe0C N15 N16 Fe0B 27.9(9) . . . . ?
Fe0C N15 N16 C59 -169.7(5) . . . . ?
Fe0C N15 C57 C56 -6.2(7) . . . . ?
Fe0C N15 C57 C58 173.1(4) . . . . ?
Fe0C N11 C41 C42 14.5(8) . . . . ?
Fe0C N11 C41 C40 -163.6(5) . . . . ?
Fe0C N11 C37 C36 -14.4(7) . . . . ?
Fe0C N11 C37 C38 163.4(5) . . . . ?
Fe0C N10 N9 Fe0A 33.6(10) . . . . ?
Fe0C N10 N9 C34 -164.6(5) . . . . ?
Fe0C N10 C36 C35 169.3(4) . . . . ?
Fe0C N10 C36 C37 -11.2(7) . . . . ?
Fe0C N12 C42 C41 -5.0(7) . . . . ?
Fe0C N12 C42 C43 179.4(5) . . . . ?
Fe0C N12 C46 C45 -179.7(6) . . . . ?
Fe0C N13 C51 C52 6.1(8) . . . . ?
Fe0C N13 C51 C50 -171.3(5) . . . . ?
Fe0C N13 C47 C48 170.0(6) . . . . ?
N8 C29 C28 N7 3.0(8) . . . . ?
N8 C29 C28 C27 -177.2(6) . . . . ?
N8 C29 C30 C31 -0.7(10) . . . . ?
N8 C33 C32 C31 -0.3(10) . . . . ?
N7 Fe0A N2 C6 -91.7(5) . . . . ?
N7 Fe0A N2 C10 76.9(5) . . . . ?
N7 C28 C27 C26 0.8(10) . . . . ?
N7 C24 C25 C26 -0.5(10) . . . . ?
N1 Fe0A N2 C6 2.4(5) . . . . ?
N1 Fe0A N2 C10 171.1(5) . . . . ?
N1 C5 C4 C3 1.3(10) . . . . ?
N1 C1 C2 C3 0.5(11) . . . . ?
N2 C6 C5 N1 8.6(8) . . . . ?
N2 C6 C5 C4 -171.7(6) . . . . ?
N2 C6 C7 C8 -2.0(10) . . . . ?
N2 C10 C9 C8 -0.3(9) . . . . ?
N14 C56 C55 C54 1.5(10) . . . . ?
N14 C52 C53 C54 0.7(10) . . . . ?
N4 N3 C11 C10 179.8(5) . . . . ?
N4 N3 C11 C12 -1.2(7) . . . . ?
N15 N16 C59 C58 -2.0(7) . . . . ?
N15 N16 C59 C60 179.8(5) . . . . ?
N15 C57 C56 N14 14.0(8) . . . . ?
N15 C57 C56 C55 -162.8(6) . . . . ?
N15 C57 C58 C59 -0.4(7) . . . . ?
N3 Fe0A N2 C6 -178.6(5) . . . . ?
N3 Fe0A N2 C10 -9.9(4) . . . . ?
N3 N4 C13 C14 179.4(5) . . . . ?
N3 N4 C13 C12 -0.6(7) . . . . ?
N3 C11 C10 N2 -1.0(7) . . . . ?
N3 C11 C10 C9 176.2(6) . . . . ?
N3 C11 C12 C13 0.8(7) . . . . ?
N22 N21 C80 C79 178.3(5) . . . . ?
N22 N21 C80 C81 -0.6(7) . . . . ?
N11 C41 C42 N12 -5.4(9) . . . . ?
N11 C41 C42 C43 170.1(6) . . . . ?
N11 C41 C40 C39 -0.1(10) . . . . ?
N11 C37 C38 C39 1.2(10) . . . . ?
N5 C18 C19 N6 -10.2(9) . . . . ?
N5 C18 C19 C20 170.1(6) . . . . ?
N5 C18 C17 C16 -2.4(10) . . . . ?
N5 C14 C13 N4 30.8(9) . . . . ?
N5 C14 C13 C12 -149.2(7) . . . . ?
N5 C14 C15 C16 -2.2(10) . . . . ?
N16 Fe0B N20 C79 -103.8(5) . . . . ?
N16 Fe0B N20 C75 86.5(5) . . . . ?
N16 N15 C57 C56 179.9(5) . . . . ?
N16 N15 C57 C58 -0.8(7) . . . . ?
N16 C59 C58 C57 1.5(7) . . . . ?
N16 C59 C60 N17 9.0(8) . . . . ?
N16 C59 C60 C61 -170.9(6) . . . . ?
N10 N9 C34 C33 178.7(5) . . . . ?
N10 N9 C34 C35 -0.7(7) . . . . ?
N10 C36 C37 N11 17.0(8) . . . . ?
N10 C36 C37 C38 -160.8(6) . . . . ?
N18 Fe0B N20 C79 77.5(5) . . . . ?
N18 Fe0B N20 C75 -92.2(5) . . . . ?
N18 C69 C68 C67 0.8(11) . . . . ?
N18 C65 C66 C67 0.9(10) . . . . ?
N9 Fe0A N2 C6 87.4(5) . . . . ?
N9 Fe0A N2 C10 -103.9(4) . . . . ?
N9 N10 C36 C35 -0.3(7) . . . . ?
N9 N10 C36 C37 179.2(5) . . . . ?
N9 C34 C33 N8 9.9(8) . . . . ?
N9 C34 C33 C32 -171.4(6) . . . . ?
N9 C34 C35 C36 0.5(7) . . . . ?
N17 C60 C61 C62 -0.6(10) . . . . ?
N17 C64 C63 C62 0.2(10) . . . . ?
N17 C64 C65 N18 1.8(8) . . . . ?
N17 C64 C65 C66 -179.5(6) . . . . ?
N19 Fe0B N20 C79 171.7(5) . . . . ?
N19 Fe0B N20 C75 2.0(5) . . . . ?
N19 C74 C75 N20 9.9(8) . . . . ?
N19 C74 C75 C76 -165.5(7) . . . . ?
N19 C74 C73 C72 1.4(10) . . . . ?
N19 C70 C71 C72 -2.0(11) . . . . ?
N21 Fe0B N20 C79 -9.9(5) . . . . ?
N21 Fe0B N20 C75 -179.6(5) . . . . ?
N21 N22 C82 C83 -179.3(5) . . . . ?
N21 N22 C82 C81 -0.3(7) . . . . ?
N21 C80 C79 N20 -0.2(8) . . . . ?
N21 C80 C79 C78 176.0(6) . . . . ?
N21 C80 C81 C82 0.5(7) . . . . ?
N23 C83 C82 N22 31.7(8) . . . . ?
N23 C83 C82 C81 -147.0(7) . . . . ?
N23 C83 C84 C85 -1.7(11) . . . . ?
N23 C87 C88 N24 2.4(10) . . . . ?
N23 C87 C88 C89 -179.6(7) . . . . ?
N23 C87 C86 C85 -0.7(11) . . . . ?
N20 C79 C78 C77 -1.3(10) . . . . ?
N20 C75 C76 C77 0.0(10) . . . . ?
N12 C42 C43 C44 1.1(11) . . . . ?
N12 C46 C45 C44 -0.7(13) . . . . ?
N13 C51 C52 N14 -13.9(9) . . . . ?
N13 C51 C52 C53 164.4(7) . . . . ?
N13 C51 C50 C49 0.0(11) . . . . ?
N13 C47 C48 C49 0.4(12) . . . . ?
C11 C10 C9 C8 -177.2(6) . . . . ?
C11 C12 C13 N4 -0.1(7) . . . . ?
C11 C12 C13 C14 179.9(6) . . . . ?
C6 N2 C10 C11 177.3(5) . . . . ?
C6 N2 C10 C9 -0.1(9) . . . . ?
C6 C5 C4 C3 -178.3(6) . . . . ?
C6 C7 C8 C9 1.6(10) . . . . ?
C10 N2 C6 C5 -175.1(5) . . . . ?
C10 N2 C6 C7 1.3(9) . . . . ?
C10 C11 C12 C13 179.6(7) . . . . ?
C10 C9 C8 C7 -0.5(10) . . . . ?
C29 N8 C33 C34 178.2(5) . . . . ?
C29 N8 C33 C32 -0.6(9) . . . . ?
C29 C28 C27 C26 -179.0(6) . . . . ?
C29 C30 C31 C32 -0.2(10) . . . . ?
N6 C19 C20 C21 -1.0(11) . . . . ?
C18 N5 C14 C13 -177.3(5) . . . . ?
C18 N5 C14 C15 1.7(9) . . . . ?
C18 C19 C20 C21 178.7(6) . . . . ?
C18 C17 C16 C15 1.8(11) . . . . ?
C28 N7 C24 C25 3.1(9) . . . . ?
C28 C29 C30 C31 176.3(6) . . . . ?
C28 C27 C26 C25 1.8(10) . . . . ?
C34 C33 C32 C31 -178.9(6) . . . . ?
C34 C35 C36 N10 -0.1(7) . . . . ?
C34 C35 C36 C37 -179.5(7) . . . . ?
C24 N7 C28 C29 176.6(5) . . . . ?
C24 N7 C28 C27 -3.2(9) . . . . ?
C24 C25 C26 C27 -2.0(10) . . . . ?
C83 N23 C87 C88 179.5(6) . . . . ?
C83 N23 C87 C86 -2.1(10) . . . . ?
C83 C84 C85 C86 -1.2(11) . . . . ?
C33 N8 C29 C28 -176.3(5) . . . . ?
C33 N8 C29 C30 1.1(9) . . . . ?
C33 C34 C35 C36 -178.7(7) . . . . ?
C33 C32 C31 C30 0.7(10) . . . . ?
C57 N15 N16 Fe0B -160.7(5) . . . . ?
C57 N15 N16 C59 1.7(6) . . . . ?
C57 C56 C55 C54 178.1(6) . . . . ?
C30 C29 C28 N7 -174.2(6) . . . . ?
C30 C29 C28 C27 5.6(11) . . . . ?
C19 N6 C23 C22 0.2(13) . . . . ?
C19 C18 C17 C16 178.2(6) . . . . ?
C19 C20 C21 C22 0.9(11) . . . . ?
C14 N5 C18 C19 -179.9(5) . . . . ?
C14 N5 C18 C17 0.7(9) . . . . ?
C14 C15 C16 C17 0.4(11) . . . . ?
C56 N14 C52 C51 179.6(6) . . . . ?
C56 N14 C52 C53 1.2(10) . . . . ?
C56 C57 C58 C59 178.8(7) . . . . ?
C56 C55 C54 C53 0.4(10) . . . . ?
C12 C11 C10 N2 -179.8(7) . . . . ?
C12 C11 C10 C9 -2.6(12) . . . . ?
C13 N4 N3 Fe0A -170.1(5) . . . . ?
C13 N4 N3 C11 1.1(6) . . . . ?
C13 C14 C15 C16 176.8(6) . . . . ?
C41 N11 C37 C36 -179.0(6) . . . . ?
C41 N11 C37 C38 -1.2(9) . . . . ?
C41 C42 C43 C44 -174.1(6) . . . . ?
C41 C40 C39 C38 0.1(11) . . . . ?
C51 N13 C47 C48 -1.9(11) . . . . ?
C51 C52 C53 C54 -177.5(7) . . . . ?
C51 C50 C49 C48 -1.5(12) . . . . ?
C35 C34 C33 N8 -171.0(7) . . . . ?
C35 C34 C33 C32 7.7(12) . . . . ?
C35 C36 C37 N11 -163.6(7) . . . . ?
C35 C36 C37 C38 18.6(12) . . . . ?
C87 N23 C83 C82 -175.2(6) . . . . ?
C87 N23 C83 C84 3.3(10) . . . . ?
C87 C88 C89 C90 -179.7(9) . . . . ?
C59 C60 C61 C62 179.3(6) . . . . ?
C58 C57 C56 N14 -165.2(7) . . . . ?
C58 C57 C56 C55 18.0(11) . . . . ?
C58 C59 C60 N17 -168.5(7) . . . . ?
C58 C59 C60 C61 11.5(12) . . . . ?
C20 C21 C22 C23 -0.4(12) . . . . ?
C5 N1 C1 C2 1.7(9) . . . . ?
C5 C6 C7 C8 173.7(6) . . . . ?
C5 C4 C3 C2 1.0(11) . . . . ?
C21 C22 C23 N6 -0.2(13) . . . . ?
C1 N1 C5 C6 177.1(5) . . . . ?
C1 N1 C5 C4 -2.6(9) . . . . ?
C1 C2 C3 C4 -1.8(11) . . . . ?
C36 N10 N9 Fe0A -161.1(5) . . . . ?
C36 N10 N9 C34 0.6(6) . . . . ?
C36 C37 C38 C39 178.8(7) . . . . ?
C7 C6 C5 N1 -167.4(6) . . . . ?
C7 C6 C5 C4 12.3(11) . . . . ?
C52 N14 C56 C57 -179.2(6) . . . . ?
C52 N14 C56 C55 -2.3(10) . . . . ?
C52 C51 C50 C49 -177.2(7) . . . . ?
C37 N11 C41 C42 178.7(6) . . . . ?
C37 N11 C41 C40 0.6(9) . . . . ?
C37 C38 C39 C40 -0.6(11) . . . . ?
C60 N17 C64 C63 0.7(9) . . . . ?
C60 N17 C64 C65 -176.1(5) . . . . ?
C60 C59 C58 C57 179.1(7) . . . . ?
C60 C61 C62 C63 1.4(10) . . . . ?
C80 C79 C78 C77 -177.2(7) . . . . ?
C80 C81 C82 N22 -0.1(7) . . . . ?
C80 C81 C82 C83 178.8(6) . . . . ?
C15 C14 C13 N4 -148.2(6) . . . . ?
C15 C14 C13 C12 31.7(10) . . . . ?
C55 C54 C53 C52 -1.5(11) . . . . ?
C42 N12 C46 C45 1.1(12) . . . . ?
C42 C41 C40 C39 -177.9(7) . . . . ?
C42 C43 C44 C45 -0.7(11) . . . . ?
N24 C88 C89 C90 -1.7(14) . . . . ?
C64 N17 C60 C59 179.6(5) . . . . ?
C64 N17 C60 C61 -0.4(9) . . . . ?
C64 C63 C62 C61 -1.2(10) . . . . ?
C64 C65 C66 C67 -177.6(6) . . . . ?
C43 C44 C45 C46 0.5(12) . . . . ?
C79 N20 C75 C74 -176.6(6) . . . . ?
C79 N20 C75 C76 -0.8(9) . . . . ?
C79 C80 C81 C82 -178.1(7) . . . . ?
C63 C64 C65 N18 -174.7(6) . . . . ?
C63 C64 C65 C66 4.0(11) . . . . ?
C69 N18 C65 C64 178.0(6) . . . . ?
C69 N18 C65 C66 -0.6(9) . . . . ?
C81 C80 C79 N20 178.3(7) . . . . ?
C81 C80 C79 C78 -5.4(13) . . . . ?
C82 N22 N21 Fe0B -171.5(5) . . . . ?
C82 N22 N21 C80 0.5(6) . . . . ?
C82 C83 C84 C85 176.8(6) . . . . ?
C88 C87 C86 C85 177.6(7) . . . . ?
C88 N24 C92 C91 1.3(13) . . . . ?
C88 C89 C90 C91 1.5(16) . . . . ?
C65 N18 C69 C68 -0.3(10) . . . . ?
C65 C64 C63 C62 176.3(6) . . . . ?
C65 C66 C67 C68 -0.3(11) . . . . ?
C17 C18 C19 N6 169.2(6) . . . . ?
C17 C18 C19 C20 -10.5(10) . . . . ?
C40 C41 C42 N12 172.5(7) . . . . ?
C40 C41 C42 C43 -12.0(11) . . . . ?
C74 N19 C70 C71 3.6(10) . . . . ?
C74 C75 C76 C77 175.0(7) . . . . ?
C74 C73 C72 C71 0.3(11) . . . . ?
C70 N19 C74 C75 177.4(6) . . . . ?
C70 N19 C74 C73 -3.2(9) . . . . ?
C50 C51 C52 N14 163.4(6) . . . . ?
C50 C51 C52 C53 -18.2(11) . . . . ?
C50 C49 C48 C47 1.3(11) . . . . ?
C75 N20 C79 C80 178.0(5) . . . . ?
C75 N20 C79 C78 1.5(9) . . . . ?
C75 C74 C73 C72 -179.3(7) . . . . ?
C84 C83 C82 N22 -146.9(6) . . . . ?
C84 C83 C82 C81 34.4(10) . . . . ?
C84 C85 C86 C87 2.4(12) . . . . ?
C66 C67 C68 C69 -0.5(11) . . . . ?
C47 N13 C51 C52 179.0(6) . . . . ?
C47 N13 C51 C50 1.6(10) . . . . ?
C46 N12 C42 C41 174.3(7) . . . . ?
C46 N12 C42 C43 -1.3(10) . . . . ?
C73 C74 C75 N20 -169.4(6) . . . . ?
C73 C74 C75 C76 15.2(11) . . . . ?
C73 C72 C71 C70 -0.1(11) . . . . ?
C78 C77 C76 C75 0.1(11) . . . . ?
C86 C87 C88 N24 -176.0(7) . . . . ?
C86 C87 C88 C89 2.0(12) . . . . ?
C23 N6 C19 C18 -179.3(7) . . . . ?
C23 N6 C19 C20 0.4(11) . . . . ?
C76 C77 C78 C79 0.5(11) . . . . ?
C92 N24 C88 C87 178.4(7) . . . . ?
C92 N24 C88 C89 0.4(12) . . . . ?
C92 C91 C90 C89 0.1(15) . . . . ?
C90 C91 C92 N24 -1.5(14) . . . . ?
