#------------------------------------------------------------------------------
#$Date: 2023-09-02 01:04:55 +0200 (Sat 02 de Sep de 2023) $
#$Revision: 285957 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/38/7713872.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_7713872
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             2023-06-14
_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                90.81(3)
_cell_angle_beta                 95.90(3)
_cell_angle_gamma                108.58(3)
_cell_formula_units_Z            2
_cell_length_a                   14.100(3)
_cell_length_b                   14.560(3)
_cell_length_c                   24.610(5)
_cell_measurement_reflns_used    8670
_cell_measurement_temperature    210
_cell_measurement_theta_max      22.651
_cell_measurement_theta_min      1.288
_cell_volume                     4757.7(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      210
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.902
_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  0.0134
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.902
_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       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63216
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.651
_diffrn_reflns_theta_min         1.288
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.524
_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         1.552
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         17229
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0580
_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)+(0.1222P)²+1.1258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15463
_reflns_number_total             17229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_210k
_cod_original_cell_volume        4757.7(18)
_cod_database_code               7713872
_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
N27B \\sim C98B \\sim C97B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N27A \\sim C98A \\sim C97A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N28A \\sim C100 \\sim C99A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C99B \\sim C1A \\sim N28B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
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
4. Rigid body (RIGU) restrains
 N28A, C100, C99A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N27B, C98B, C97B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N27A, C98A, C97A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F11A(0.6) F13A(0.7) F14A(0.7) F10A(0.6) F12A(0.6) F16A(0.7)
 C92A(0.25) H92A(0.25) C91A(0.25) H91A(0.25) C90A(0.25) H90A(0.25) C89A(0.25)
 H89A(0.25) N24A(0.25) N28A(0.78) C100(0.78) C99A(0.78) H99A(0.78) H99B(0.78)
 H99C(0.78) N27B(0.7) C98B(0.7) C97B(0.7) H97A(0.7) H97B(0.7) H97C(0.7)
 N27A(0.3) C98A(0.3) C97A(0.3) H97D(0.3) H97E(0.3) H97F(0.3) F13B(0.3)
 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(0.22) H99D(0.22) H99E(0.22) H99F(0.22) C1A(0.22) N28B(0.22) F7B(0.3)
 F6B(0.3) F8B(0.3) N24B(0.75) C92B(0.75) H92B(0.75) C90B(0.75) H90B(0.75)
 C89B(0.75) H89B(0.75) C91B(0.75) H91B(0.75)
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), C93(H93A,H93B,H93C), C99A(H99A,H99B,H99C), C97B(H97A,
 H97B,H97C), C97A(H97D,H97E,H97F), C99B(H99D,H99E,H99F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.33404(3) 0.42628(2) 0.14966(2) 0.06110(12) Uani 1 1 d . . . . .
Fe0B Fe 0.24300(3) 0.57749(3) 0.37554(2) 0.06634(13) Uani 1 1 d . . . . .
Fe0C Fe 0.09716(3) 0.30512(3) 0.26629(2) 0.06539(13) Uani 1 1 d . . . . .
F2 F 0.14074(19) 0.05204(18) 0.43157(10) 0.1130(7) Uani 1 1 d . . . . .
F4 F 0.1761(2) 0.02784(19) 0.51975(10) 0.1238(8) Uani 1 1 d . . . . .
F9 F 0.7205(2) 0.3066(2) 0.43675(10) 0.1291(9) Uani 1 1 d D . . . .
F1 F 0.2985(2) 0.1130(2) 0.47476(13) 0.1405(9) Uani 1 1 d . . . . .
N8 N 0.33707(17) 0.54068(15) 0.11193(8) 0.0645(5) Uani 1 1 d . . . . .
F3 F 0.1819(3) 0.1773(2) 0.49285(15) 0.1731(15) Uani 1 1 d . . . . .
N7 N 0.45732(17) 0.44472(16) 0.11145(9) 0.0667(5) Uani 1 1 d . . . . .
F11A F 0.6134(5) 0.2738(4) 0.3600(3) 0.120(2) Uani 0.6 1 d D . P A 1
F15A F 0.5729(3) 0.1806(3) 0.1302(2) 0.1986(18) Uani 1 1 d . . . . .
N1 N 0.24440(17) 0.32893(17) 0.09392(9) 0.0692(5) Uani 1 1 d . . . . .
N2 N 0.34130(17) 0.31045(15) 0.18231(9) 0.0651(5) Uani 1 1 d . . . . .
N14 N 0.16455(18) 0.19459(16) 0.27750(10) 0.0706(5) Uani 1 1 d . . . . .
N4 N 0.47227(17) 0.56833(16) 0.24244(9) 0.0656(5) Uani 1 1 d . . . . .
H4 H 0.465003 0.622641 0.231756 0.079 Uiso 1 1 calc R U . . .
N15 N 0.22236(16) 0.37034(16) 0.32733(9) 0.0647(5) Uani 1 1 d . . . . .
F13A F 0.7242(7) 0.2404(6) 0.1067(4) 0.183(4) Uani 0.7 1 d D . P B 1
N3 N 0.42330(17) 0.48160(15) 0.21730(8) 0.0640(5) Uani 1 1 d . . . . .
N22 N 0.35199(18) 0.68894(16) 0.28112(9) 0.0685(5) Uani 1 1 d . . . . .
H22 H 0.413353 0.691191 0.292159 0.082 Uiso 1 1 calc R U . . .
N11 N -0.03149(16) 0.35072(17) 0.25378(10) 0.0698(5) Uani 1 1 d . . . . .
N5 N 0.56009(17) 0.72060(16) 0.32433(9) 0.0692(5) Uani 1 1 d . . . . .
N16 N 0.27217(16) 0.45689(16) 0.35348(9) 0.0643(5) Uani 1 1 d . . . . .
F14A F 0.6536(5) 0.0807(3) 0.0994(3) 0.1496(18) Uani 0.7 1 d D . P B 1
N10 N 0.13133(16) 0.40221(16) 0.20071(9) 0.0644(5) Uani 1 1 d . . . . .
N18 N 0.2618(2) 0.70750(18) 0.41182(10) 0.0769(6) Uani 1 1 d . . . . .
N9 N 0.20978(16) 0.44898(15) 0.17317(8) 0.0637(5) Uani 1 1 d . . . . .
F10A F 0.5908(5) 0.3592(7) 0.4317(2) 0.143(3) Uani 0.6 1 d D . P A 1
N17 N 0.37537(17) 0.60522(17) 0.41285(9) 0.0708(5) Uani 1 1 d . . . . .
N19 N 0.16764(19) 0.50246(18) 0.43260(11) 0.0784(6) Uani 1 1 d . . . . .
N21 N 0.27189(17) 0.64274(17) 0.30630(9) 0.0682(5) Uani 1 1 d . . . . .
F12A F 0.7108(3) 0.4189(4) 0.3784(2) 0.1281(15) Uani 0.6 1 d D . P A 1
N23 N 0.4807(2) 0.75403(18) 0.19787(10) 0.0789(6) Uani 1 1 d . . . . .
N20 N 0.11022(18) 0.56014(19) 0.34317(11) 0.0778(6) Uani 1 1 d . . . . .
N12 N -0.00304(18) 0.23891(19) 0.33158(11) 0.0784(6) Uani 1 1 d . . . . .
N13 N 0.0082(2) 0.17768(18) 0.20562(12) 0.0814(6) Uani 1 1 d . . . . .
N26 N -0.1229(3) 0.5063(3) 0.04058(17) 0.1172(11) Uani 1 1 d . . . . .
C11 C 0.4549(2) 0.41680(19) 0.24739(10) 0.0664(6) Uani 1 1 d . . . . .
C6 C 0.2933(2) 0.2249(2) 0.15566(12) 0.0738(6) Uani 1 1 d . . . . .
C10 C 0.4088(2) 0.31727(19) 0.22683(11) 0.0679(6) Uani 1 1 d . . . . .
C29 C 0.4143(2) 0.5826(2) 0.08285(11) 0.0706(6) Uani 1 1 d . . . . .
N6 N 0.4918(3) 0.8748(2) 0.32341(15) 0.1072(10) Uani 1 1 d . . . . .
C18 C 0.6181(2) 0.8017(2) 0.35398(12) 0.0736(6) Uani 1 1 d . . . . .
C28 C 0.4859(2) 0.5283(2) 0.08398(11) 0.0706(6) Uani 1 1 d . . . . .
C34 C 0.1847(2) 0.51897(19) 0.14481(11) 0.0670(6) Uani 1 1 d . . . . .
C24 C 0.5167(2) 0.3881(2) 0.11282(12) 0.0744(7) Uani 1 1 d . . . . .
H24 H 0.497487 0.329734 0.130916 0.089 Uiso 1 1 calc R U . . .
C9 C 0.4303(3) 0.2357(2) 0.24553(13) 0.0781(7) Uani 1 1 d . . . . .
H9 H 0.477373 0.240345 0.276258 0.094 Uiso 1 1 calc R U . . .
C83 C 0.4030(3) 0.7853(2) 0.20182(12) 0.0787(7) Uani 1 1 d . . . . .
C33 C 0.2608(2) 0.57719(19) 0.11277(11) 0.0683(6) Uani 1 1 d . . . . .
C57 C 0.2768(2) 0.3097(2) 0.34116(11) 0.0695(6) Uani 1 1 d . . . . .
C30 C 0.4168(3) 0.6646(2) 0.05419(12) 0.0798(7) Uani 1 1 d . . . . .
H30 H 0.470482 0.693449 0.033746 0.096 Uiso 1 1 calc R U . . .
C19 C 0.5753(2) 0.8832(2) 0.35669(12) 0.0758(7) Uani 1 1 d . . . . .
C14 C 0.5967(2) 0.6463(2) 0.32027(11) 0.0715(6) Uani 1 1 d . . . . .
C56 C 0.2383(2) 0.2098(2) 0.31858(12) 0.0726(6) Uani 1 1 d . . . . .
C12 C 0.5251(2) 0.4640(2) 0.29029(11) 0.0707(6) Uani 1 1 d . . . . .
H12 H 0.559270 0.436128 0.316565 0.085 Uiso 1 1 calc R U . . .
C32 C 0.2602(3) 0.6600(2) 0.08517(12) 0.0795(7) Uani 1 1 d . . . . .
H32 H 0.207072 0.685709 0.086407 0.095 Uiso 1 1 calc R U . . .
C13 C 0.5344(2) 0.5609(2) 0.28651(11) 0.0686(6) Uani 1 1 d . . . . .
C27 C 0.5741(2) 0.5569(3) 0.05968(13) 0.0853(8) Uani 1 1 d . . . . .
H27 H 0.592802 0.615376 0.041645 0.102 Uiso 1 1 calc R U . . .
C96 C -0.1065(3) 0.4357(3) 0.03896(16) 0.0956(9) Uani 1 1 d . . . . .
C41 C -0.1131(2) 0.3079(2) 0.27913(13) 0.0759(7) Uani 1 1 d . . . . .
C51 C 0.0412(3) 0.1001(2) 0.20829(15) 0.0852(8) Uani 1 1 d . . . . .
C31 C 0.3397(3) 0.7030(2) 0.05610(13) 0.0864(8) Uani 1 1 d . . . . .
H31 H 0.341393 0.759186 0.037330 0.104 Uiso 1 1 calc R U . . .
C35 C 0.0885(2) 0.5171(2) 0.15221(11) 0.0713(6) Uani 1 1 d . . . . .
H35 H 0.052696 0.556738 0.136836 0.086 Uiso 1 1 calc R U . . .
C87 C 0.5557(3) 0.8052(2) 0.16897(14) 0.0916(9) Uani 1 1 d . . . . .
C59 C 0.3580(2) 0.4499(2) 0.38213(11) 0.0702(6) Uani 1 1 d . . . . .
C58 C 0.3621(2) 0.3566(2) 0.37578(12) 0.0739(7) Uani 1 1 d . . . . .
H58 H 0.411631 0.331322 0.391453 0.089 Uiso 1 1 calc R U . . .
C20 C 0.6197(3) 0.9637(2) 0.39238(15) 0.0902(9) Uani 1 1 d . . . . .
H20 H 0.676874 0.967612 0.416752 0.108 Uiso 1 1 calc R U . . .
C5 C 0.2301(2) 0.2350(2) 0.10650(12) 0.0744(7) Uani 1 1 d . . . . .
C21 C 0.5786(3) 1.0374(3) 0.39146(16) 0.0936(9) Uani 1 1 d . . . . .
H21 H 0.609094 1.093411 0.414446 0.112 Uiso 1 1 calc R U . . .
C1 C 0.1939(2) 0.3467(2) 0.04835(12) 0.0774(7) Uani 1 1 d . . . . .
H1 H 0.204235 0.411305 0.039150 0.093 Uiso 1 1 calc R U . . .
C36 C 0.0573(2) 0.4440(2) 0.18720(11) 0.0688(6) Uani 1 1 d . . . . .
C7 C 0.3112(3) 0.1402(2) 0.17305(14) 0.0838(8) Uani 1 1 d . . . . .
H7 H 0.276792 0.079876 0.154705 0.101 Uiso 1 1 calc R U . . .
C52 C 0.1201(2) 0.1058(2) 0.25303(14) 0.0799(7) Uani 1 1 d . . . . .
C37 C -0.0368(2) 0.4052(2) 0.21125(12) 0.0721(6) Uani 1 1 d . . . . .
C25 C 0.6054(2) 0.4132(3) 0.08840(14) 0.0851(8) Uani 1 1 d . . . . .
H25 H 0.645254 0.372257 0.089758 0.102 Uiso 1 1 calc R U . . .
C60 C 0.4213(2) 0.5366(2) 0.41263(11) 0.0722(6) Uani 1 1 d . . . . .
F16A F 0.5954(6) 0.1731(7) 0.0456(3) 0.217(3) Uani 0.7 1 d D . P B 1
C80 C 0.1917(2) 0.6556(2) 0.27663(12) 0.0764(7) Uani 1 1 d . . . . .
C61 C 0.5176(2) 0.5550(3) 0.44031(13) 0.0851(8) Uani 1 1 d . . . . .
H61 H 0.549754 0.507484 0.440441 0.102 Uiso 1 1 calc R U . . .
C15 C 0.6899(2) 0.6490(2) 0.34663(14) 0.0836(8) Uani 1 1 d . . . . .
H15 H 0.712781 0.595285 0.344303 0.100 Uiso 1 1 calc R U . . .
C8 C 0.3809(3) 0.1481(2) 0.21793(15) 0.0888(9) Uani 1 1 d . . . . .
H8 H 0.394954 0.092330 0.229892 0.107 Uiso 1 1 calc R U . . .
C55 C 0.2702(3) 0.1345(2) 0.33889(14) 0.0861(8) Uani 1 1 d . . . . .
H55 H 0.321485 0.145692 0.368177 0.103 Uiso 1 1 calc R U . . .
C42 C -0.0947(2) 0.2508(2) 0.32579(13) 0.0773(7) Uani 1 1 d . . . . .
C54 C 0.2240(3) 0.0427(3) 0.31462(17) 0.0979(10) Uani 1 1 d . . . . .
H54 H 0.243315 -0.009654 0.327996 0.117 Uiso 1 1 calc R U . . .
C64 C 0.4204(2) 0.6909(2) 0.44053(12) 0.0782(7) Uani 1 1 d . . . . .
C43 C -0.1636(2) 0.2143(2) 0.36249(14) 0.0828(8) Uani 1 1 d . . . . .
H43 H -0.227541 0.222087 0.357327 0.099 Uiso 1 1 calc R U . . .
C2 C 0.1268(3) 0.2724(3) 0.01430(15) 0.0908(9) Uani 1 1 d . . . . .
H2 H 0.092975 0.286727 -0.017759 0.109 Uiso 1 1 calc R U . . .
C38 C -0.1281(2) 0.4193(3) 0.19131(14) 0.0880(9) Uani 1 1 d . . . . .
H38 H -0.131696 0.458068 0.161456 0.106 Uiso 1 1 calc R U . . .
C79 C 0.0971(2) 0.6086(2) 0.29786(14) 0.0833(8) Uani 1 1 d . . . . .
C63 C 0.5161(3) 0.7124(3) 0.46821(13) 0.0901(9) Uani 1 1 d . . . . .
H63 H 0.547473 0.772653 0.487229 0.108 Uiso 1 1 calc R U . . .
C26 C 0.6340(3) 0.4989(3) 0.06219(15) 0.0906(9) Uani 1 1 d . . . . .
H26 H 0.694455 0.517600 0.046057 0.109 Uiso 1 1 calc R U . . .
C69 C 0.1953(3) 0.7562(2) 0.40923(14) 0.0873(8) Uani 1 1 d . . . . .
H69 H 0.130313 0.726163 0.391214 0.105 Uiso 1 1 calc R U . . .
C81 C 0.2240(3) 0.7127(2) 0.23232(13) 0.0819(8) Uani 1 1 d . . . . .
H81 H 0.183839 0.733385 0.205520 0.098 Uiso 1 1 calc R U . . .
C62 C 0.5644(3) 0.6437(3) 0.46736(13) 0.0908(9) Uani 1 1 d . . . . .
H62 H 0.629796 0.657713 0.485407 0.109 Uiso 1 1 calc R U . . .
C82 C 0.3256(2) 0.7317(2) 0.23632(12) 0.0755(7) Uani 1 1 d . . . . .
C53 C 0.1503(3) 0.0270(2) 0.27119(17) 0.0950(10) Uani 1 1 d . . . . .
H53 H 0.120637 -0.035119 0.253946 0.114 Uiso 1 1 calc R U . . .
C4 C 0.1628(3) 0.1583(3) 0.07409(15) 0.0908(9) Uani 1 1 d . . . . .
H4A H 0.153334 0.093871 0.083500 0.109 Uiso 1 1 calc R U . . .
N25 N 0.3676(4) 0.2145(5) 0.0064(3) 0.177(2) Uani 1 1 d . . . . .
C65 C 0.3546(3) 0.7509(2) 0.43838(12) 0.0808(8) Uani 1 1 d . . . . .
C17 C 0.7118(2) 0.8091(2) 0.37947(15) 0.0860(8) Uani 1 1 d . . . . .
H17 H 0.751220 0.866639 0.399197 0.103 Uiso 1 1 calc R U . . .
C3 C 0.1101(3) 0.1782(3) 0.02774(16) 0.0967(10) Uani 1 1 d . . . . .
H3 H 0.063215 0.127420 0.005635 0.116 Uiso 1 1 calc R U . . .
C44 C -0.1383(3) 0.1666(3) 0.40660(15) 0.0898(9) Uani 1 1 d . . . . .
H44 H -0.184455 0.141860 0.431976 0.108 Uiso 1 1 calc R U . . .
C40 C -0.2057(2) 0.3199(3) 0.26075(16) 0.0948(10) Uani 1 1 d . . . . .
H40 H -0.262966 0.290483 0.278495 0.114 Uiso 1 1 calc R U . . .
C74 C 0.0650(3) 0.4732(2) 0.42052(15) 0.0866(9) Uani 1 1 d . . . . .
C70 C 0.2056(3) 0.4721(2) 0.47835(14) 0.0890(9) Uani 1 1 d . . . . .
H70 H 0.275743 0.493846 0.487755 0.107 Uiso 1 1 calc R U . . .
C50 C 0.0027(3) 0.0221(3) 0.17037(18) 0.1013(11) Uani 1 1 d . . . . .
H50 H 0.025672 -0.031763 0.173040 0.122 Uiso 1 1 calc R U . . .
C75 C 0.0328(2) 0.5132(3) 0.37146(15) 0.0891(9) Uani 1 1 d . . . . .
C16 C 0.7474(2) 0.7324(3) 0.37609(16) 0.0913(9) Uani 1 1 d . . . . .
H16 H 0.811073 0.736771 0.393882 0.110 Uiso 1 1 calc R U . . .
C39 C -0.2117(3) 0.3746(3) 0.21684(16) 0.0995(11) Uani 1 1 d . . . . .
H39 H -0.273906 0.381815 0.203900 0.119 Uiso 1 1 calc R U . . .
C84 C 0.3915(3) 0.8667(3) 0.17524(16) 0.0998(10) Uani 1 1 d . . . . .
H84 H 0.334321 0.885905 0.177525 0.120 Uiso 1 1 calc R U . . .
C49 C -0.0695(4) 0.0248(3) 0.1287(2) 0.1147(13) Uani 1 1 d . . . . .
H49 H -0.095513 -0.027201 0.102532 0.138 Uiso 1 1 calc R U . . .
C22 C 0.4940(3) 1.0297(3) 0.35747(18) 0.1041(11) Uani 1 1 d . . . . .
H22A H 0.464786 1.079409 0.356377 0.125 Uiso 1 1 calc R U . . .
C66 C 0.3826(3) 0.8445(3) 0.46249(16) 0.1024(11) Uani 1 1 d . . . . .
H66 H 0.447467 0.873147 0.480930 0.123 Uiso 1 1 calc R U . . .
C95 C -0.0838(4) 0.3468(4) 0.0392(2) 0.1201(14) Uani 1 1 d . . . . .
H95A H -0.063256 0.334845 0.004103 0.180 Uiso 1 1 calc R U . . .
H95B H -0.143136 0.293900 0.045889 0.180 Uiso 1 1 calc R U . . .
H95C H -0.029635 0.351284 0.067873 0.180 Uiso 1 1 calc R U . . .
C47 C -0.0628(3) 0.1764(3) 0.16579(17) 0.0958(9) Uani 1 1 d . . . . .
H47 H -0.087344 0.229334 0.164822 0.115 Uiso 1 1 calc R U . . .
C48 C -0.1037(3) 0.1034(3) 0.12554(19) 0.1096(12) Uani 1 1 d . . . . .
H48 H -0.152494 0.107186 0.097364 0.132 Uiso 1 1 calc R U . . .
C46 C 0.0201(3) 0.1930(3) 0.37456(16) 0.0916(9) Uani 1 1 d . . . . .
H46 H 0.084205 0.185595 0.379131 0.110 Uiso 1 1 calc R U . . .
C85 C 0.4676(4) 0.9165(3) 0.1458(2) 0.1214(15) Uani 1 1 d . . . . .
H85 H 0.463364 0.971477 0.127512 0.146 Uiso 1 1 calc R U . . .
C67 C 0.3146(4) 0.8940(3) 0.45904(17) 0.1115(13) Uani 1 1 d . . . . .
H67 H 0.332501 0.957317 0.474656 0.134 Uiso 1 1 calc R U . . .
C94 C 0.3636(4) 0.1365(5) 0.0136(3) 0.1365(17) Uani 1 1 d . . . . .
C73 C 0.0017(3) 0.4114(3) 0.4536(2) 0.1078(13) Uani 1 1 d . . . . .
H73 H -0.068518 0.391781 0.444795 0.129 Uiso 1 1 calc R U . . .
C77 C -0.0776(3) 0.5641(4) 0.3065(2) 0.1190(15) Uani 1 1 d . . . . .
H77 H -0.142343 0.565949 0.294137 0.143 Uiso 1 1 calc R U . . .
C78 C 0.0021(3) 0.6114(3) 0.27837(17) 0.1048(12) Uani 1 1 d . . . . .
H78 H -0.007550 0.644592 0.246876 0.126 Uiso 1 1 calc R U . . .
C68 C 0.2193(4) 0.8496(3) 0.43228(17) 0.1027(11) Uani 1 1 d . . . . .
H68 H 0.171302 0.882229 0.429707 0.123 Uiso 1 1 calc R U . . .
C86 C 0.5510(4) 0.8859(3) 0.14305(19) 0.1151(13) Uani 1 1 d . . . . .
H86 H 0.603712 0.920768 0.123428 0.138 Uiso 1 1 calc R U . . .
C23 C 0.4531(4) 0.9470(3) 0.3250(2) 0.1245(16) Uani 1 1 d . . . . .
H23 H 0.393442 0.940532 0.302103 0.149 Uiso 1 1 calc R U . . .
C72 C 0.0441(4) 0.3788(3) 0.4999(2) 0.1164(14) Uani 1 1 d . . . . .
H72 H 0.002762 0.335603 0.522334 0.140 Uiso 1 1 calc R U . . .
C45 C -0.0453(3) 0.1555(3) 0.41310(16) 0.0950(10) Uani 1 1 d . . . . .
H45 H -0.026149 0.123246 0.442951 0.114 Uiso 1 1 calc R U . . .
C76 C -0.0645(3) 0.5142(4) 0.3524(2) 0.1129(14) Uani 1 1 d . . . . .
H76 H -0.119938 0.481149 0.370682 0.136 Uiso 1 1 calc R U . . .
C71 C 0.1456(4) 0.4101(3) 0.51233(18) 0.1080(12) Uani 1 1 d . . . . .
H71 H 0.174971 0.389661 0.543922 0.130 Uiso 1 1 calc R U . . .
B3 B 0.6547(3) 0.3365(3) 0.40332(15) 0.0805(8) Uani 1 1 d D . . . .
C92A C 0.7849(8) 0.7326(13) 0.2114(6) 0.153(4) Uani 0.25 1 d DG U P C 1
H92A H 0.818084 0.715750 0.242831 0.184 Uiso 0.25 1 calc R U P C 1
C91A C 0.8301(7) 0.7470(14) 0.1632(8) 0.154(5) Uani 0.25 1 d DG U P C 1
H91A H 0.893790 0.739902 0.162082 0.185 Uiso 0.25 1 calc R U P C 1
C90A C 0.7810(9) 0.7720(15) 0.1166(6) 0.144(6) Uani 0.25 1 d DG U P C 1
H90A H 0.811510 0.781739 0.084065 0.173 Uiso 0.25 1 calc R U P C 1
C89A C 0.6867(8) 0.7825(11) 0.1183(3) 0.144(8) Uani 0.25 1 d DG U P C 1
H89A H 0.653525 0.799427 0.086797 0.173 Uiso 0.25 1 calc R U P C 1
C88 C 0.6416(3) 0.7681(3) 0.16644(16) 0.0970(10) Uani 1 1 d DG . . . .
N24A N 0.6906(7) 0.7432(10) 0.2130(3) 0.153(6) Uani 0.25 1 d DG U P C 1
B1 B 0.1969(4) 0.0938(3) 0.48020(19) 0.0949(11) Uani 1 1 d . . . . .
C93 C 0.3571(6) 0.0367(6) 0.0226(4) 0.190(3) Uani 1 1 d . . . . .
H93A H 0.307404 -0.005659 -0.004826 0.285 Uiso 1 1 calc R U . . .
H93B H 0.337195 0.020272 0.058683 0.285 Uiso 1 1 calc R U . . .
H93C H 0.422134 0.028726 0.019820 0.285 Uiso 1 1 calc R U . . .
B4 B 0.6385(4) 0.1676(4) 0.0997(3) 0.1133(14) Uani 1 1 d D . . . .
N28A N 0.0055(10) 0.8066(9) 0.3315(7) 0.272(5) Uani 0.78 1 d D U P D 1
C100 C -0.0228(9) 0.8623(9) 0.3496(7) 0.212(4) Uani 0.78 1 d D U P D 1
C99A C -0.0466(8) 0.9484(8) 0.3590(6) 0.217(4) Uani 0.78 1 d D U P D 1
H99A H -0.094195 0.955082 0.329197 0.325 Uiso 0.78 1 calc R U P D 1
H99B H 0.014239 1.003960 0.361249 0.325 Uiso 0.78 1 calc R U P D 1
H99C H -0.076307 0.944983 0.393126 0.325 Uiso 0.78 1 calc R U P D 1
N27B N 0.7857(16) 0.9768(16) 0.2592(9) 0.293(11) Uani 0.7 1 d D U P E 1
C98B C 0.7416(15) 1.0293(10) 0.2547(7) 0.231(9) Uani 0.7 1 d D U P E 1
C97B C 0.6587(13) 1.0676(13) 0.2452(7) 0.266(10) Uani 0.7 1 d D U P E 1
H97A H 0.636618 1.063054 0.206301 0.400 Uiso 0.7 1 calc R U P E 1
H97B H 0.680610 1.134985 0.258383 0.400 Uiso 0.7 1 calc R U P E 1
H97C H 0.603439 1.030405 0.264466 0.400 Uiso 0.7 1 calc R U P E 1
N27A N 0.9135(19) 0.8477(19) 0.2788(13) 0.216(9) Uani 0.3 1 d D U P F 2
C98A C 0.873(2) 0.904(2) 0.2773(13) 0.188(9) Uani 0.3 1 d D U P F 2
C97A C 0.841(3) 0.989(2) 0.2871(16) 0.211(12) Uani 0.3 1 d D U P F 2
H97D H 0.811627 1.005863 0.252919 0.316 Uiso 0.3 1 calc R U P F 2
H97E H 0.898917 1.043021 0.301829 0.316 Uiso 0.3 1 calc R U P F 2
H97F H 0.791517 0.973570 0.313006 0.316 Uiso 0.3 1 calc R U P F 2
F13B F 0.6866(12) 0.1310(12) 0.1464(7) 0.203(6) Uani 0.3 1 d D U P B 2
F11B F 0.6569(11) 0.3203(12) 0.3510(4) 0.163(5) Uani 0.4 1 d D U P A 2
F10B F 0.5577(6) 0.2661(7) 0.4063(6) 0.165(3) Uani 0.4 1 d D U P A 2
F12B F 0.6364(11) 0.4128(7) 0.4177(5) 0.169(5) Uani 0.4 1 d D U P A 2
F16B F 0.7069(14) 0.2391(12) 0.0813(7) 0.147(7) Uani 0.3 1 d D U P B 2
F14B F 0.5940(14) 0.0994(13) 0.0666(7) 0.197(6) Uani 0.3 1 d D U P B 2
F5A F 0.1649(6) 0.8994(5) 0.1468(3) 0.171(3) Uani 0.7 1 d . . P G 1
F6A F 0.0346(3) 0.8801(3) 0.08380(14) 0.1895(19) Uani 1 1 d D . . . .
F8A F 0.0688(7) 0.7531(6) 0.1167(4) 0.188(4) Uani 0.7 1 d D . P G 1
F7A F 0.1694(6) 0.8376(6) 0.0639(3) 0.199(3) Uani 0.7 1 d D . P G 1
B2A B 0.1048(5) 0.8453(4) 0.1045(3) 0.132(2) Uani 1 1 d . . . . .
C99B C -0.0095(14) 0.7727(17) 0.3899(11) 0.122(6) Uani 0.22 1 d D U P H 2
H99D H 0.049574 0.764796 0.410500 0.184 Uiso 0.22 1 calc R U P H 2
H99E H -0.003255 0.769354 0.351064 0.184 Uiso 0.22 1 calc R U P H 2
H99F H -0.069105 0.721493 0.397939 0.184 Uiso 0.22 1 calc R U P H 2
C1A C -0.016(3) 0.844(2) 0.4015(15) 0.178(9) Uani 0.22 1 d D U P H 2
N28B N -0.038(3) 0.872(3) 0.4546(14) 0.243(11) Uani 0.22 1 d D U P H 2
F7B F 0.0644(11) 0.8191(11) 0.1656(5) 0.160(4) Uani 0.3 1 d D U P G 2
F6B F 0.1824(12) 0.9167(13) 0.1135(8) 0.193(8) Uani 0.3 1 d D U P G 2
F8B F 0.0919(16) 0.7611(11) 0.0860(8) 0.160(7) Uani 0.3 1 d D U P G 2
N24B N 0.6395(4) 0.6866(4) 0.1927(2) 0.1191(16) Uani 0.75 1 d D U P C 2
C92B C 0.7141(5) 0.6487(5) 0.1895(3) 0.1213(17) Uani 0.75 1 d D U P C 2
H92B H 0.708543 0.590582 0.207141 0.146 Uiso 0.75 1 calc R U P C 2
C90B C 0.7939(6) 0.7616(7) 0.1345(4) 0.137(2) Uani 0.75 1 d D U P C 2
H90B H 0.846628 0.787321 0.112934 0.164 Uiso 0.75 1 calc R U P C 2
C89B C 0.7198(6) 0.8041(5) 0.1340(3) 0.129(2) Uani 0.75 1 d D U P C 2
H89B H 0.721716 0.856842 0.112087 0.155 Uiso 0.75 1 calc R U P C 2
C91B C 0.7951(4) 0.6859(5) 0.1638(3) 0.1165(16) Uani 0.75 1 d D U P C 2
H91B H 0.848943 0.660717 0.166149 0.140 Uiso 0.75 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 80.01(9) . . ?
N8 Fe0A N1 98.38(10) . . ?
N8 Fe0A N3 101.42(9) . . ?
N8 Fe0A N9 79.78(9) . . ?
N7 Fe0A N9 159.77(9) . . ?
N1 Fe0A N7 94.11(9) . . ?
N1 Fe0A N9 87.99(9) . . ?
N2 Fe0A N8 173.79(9) . . ?
N2 Fe0A N7 93.97(9) . . ?
N2 Fe0A N1 80.44(10) . . ?
N2 Fe0A N3 79.78(9) . . ?
N2 Fe0A N9 106.22(9) . . ?
N3 Fe0A N7 88.35(9) . . ?
N3 Fe0A N1 160.18(9) . . ?
N3 Fe0A N9 96.46(9) . . ?
N16 Fe0B N18 159.92(10) . . ?
N17 Fe0B N16 80.34(10) . . ?
N17 Fe0B N18 79.58(11) . . ?
N17 Fe0B N19 97.79(11) . . ?
N17 Fe0B N21 101.49(10) . . ?
N19 Fe0B N16 87.47(9) . . ?
N19 Fe0B N18 94.72(10) . . ?
N19 Fe0B N21 160.73(11) . . ?
N21 Fe0B N16 95.97(9) . . ?
N21 Fe0B N18 88.53(10) . . ?
N20 Fe0B N16 105.27(10) . . ?
N20 Fe0B N18 94.79(11) . . ?
N20 Fe0B N17 174.15(10) . . ?
N20 Fe0B N19 81.00(12) . . ?
N20 Fe0B N21 79.80(11) . . ?
N14 Fe0C N15 77.15(9) . . ?
N14 Fe0C N10 120.87(8) . . ?
N14 Fe0C N12 88.30(9) . . ?
N14 Fe0C N13 72.65(10) . . ?
N15 Fe0C N10 102.01(9) . . ?
N15 Fe0C N12 91.19(9) . . ?
N15 Fe0C N13 149.68(9) . . ?
N11 Fe0C N14 151.17(10) . . ?
N11 Fe0C N15 123.81(9) . . ?
N11 Fe0C N10 77.16(9) . . ?
N11 Fe0C N12 72.99(9) . . ?
N11 Fe0C N13 85.50(9) . . ?
N10 Fe0C N12 149.85(8) . . ?
N10 Fe0C N13 91.32(10) . . ?
N12 Fe0C N13 90.52(10) . . ?
C29 N8 Fe0A 119.64(18) . . ?
C33 N8 Fe0A 120.09(18) . . ?
C33 N8 C29 120.2(2) . . ?
C28 N7 Fe0A 114.39(18) . . ?
C24 N7 Fe0A 127.66(19) . . ?
C24 N7 C28 117.8(2) . . ?
C5 N1 Fe0A 114.4(2) . . ?
C1 N1 Fe0A 126.8(2) . . ?
C1 N1 C5 118.6(3) . . ?
C6 N2 Fe0A 119.2(2) . . ?
C6 N2 C10 120.7(2) . . ?
C10 N2 Fe0A 119.01(18) . . ?
C56 N14 Fe0C 116.62(18) . . ?
C56 N14 C52 121.0(2) . . ?
C52 N14 Fe0C 120.7(2) . . ?
N3 N4 H4 124.3 . . ?
N3 N4 C13 111.4(2) . . ?
C13 N4 H4 124.3 . . ?
N16 N15 Fe0C 140.08(16) . . ?
N16 N15 C57 107.0(2) . . ?
C57 N15 Fe0C 112.53(19) . . ?
N4 N3 Fe0A 139.23(17) . . ?
N4 N3 C11 105.4(2) . . ?
C11 N3 Fe0A 115.09(18) . . ?
N21 N22 H22 124.3 . . ?
N21 N22 C82 111.4(2) . . ?
C82 N22 H22 124.3 . . ?
C41 N11 Fe0C 120.4(2) . . ?
C37 N11 Fe0C 116.85(18) . . ?
C37 N11 C41 120.9(2) . . ?
C14 N5 C18 118.1(2) . . ?
N15 N16 Fe0B 137.95(17) . . ?
N15 N16 C59 108.0(2) . . ?
C59 N16 Fe0B 112.20(18) . . ?
N9 N10 Fe0C 140.06(16) . . ?
N9 N10 C36 106.4(2) . . ?
C36 N10 Fe0C 112.43(17) . . ?
C69 N18 Fe0B 127.0(2) . . ?
C69 N18 C65 118.4(3) . . ?
C65 N18 Fe0B 114.4(2) . . ?
N10 N9 Fe0A 137.92(16) . . ?
N10 N9 C34 107.8(2) . . ?
C34 N9 Fe0A 112.44(17) . . ?
C60 N17 Fe0B 119.3(2) . . ?
C64 N17 Fe0B 119.9(2) . . ?
C64 N17 C60 120.8(3) . . ?
C74 N19 Fe0B 114.4(2) . . ?
C70 N19 Fe0B 127.3(2) . . ?
C70 N19 C74 118.1(3) . . ?
N22 N21 Fe0B 138.35(18) . . ?
N22 N21 C80 106.2(2) . . ?
C80 N21 Fe0B 115.0(2) . . ?
C83 N23 C87 118.9(3) . . ?
C79 N20 Fe0B 118.8(2) . . ?
C75 N20 Fe0B 118.0(2) . . ?
C75 N20 C79 122.2(3) . . ?
C42 N12 Fe0C 115.0(2) . . ?
C46 N12 Fe0C 127.0(2) . . ?
C46 N12 C42 117.9(3) . . ?
C51 N13 Fe0C 114.6(2) . . ?
C47 N13 Fe0C 127.4(2) . . ?
C47 N13 C51 117.6(3) . . ?
N3 C11 C10 113.8(2) . . ?
N3 C11 C12 110.5(2) . . ?
C12 C11 C10 135.7(2) . . ?
N2 C6 C5 111.8(2) . . ?
N2 C6 C7 120.9(3) . . ?
C7 C6 C5 127.1(3) . . ?
N2 C10 C11 111.3(2) . . ?
N2 C10 C9 120.8(3) . . ?
C9 C10 C11 127.9(3) . . ?
N8 C29 C28 111.9(2) . . ?
N8 C29 C30 120.5(3) . . ?
C30 C29 C28 127.5(3) . . ?
C23 N6 C19 117.7(3) . . ?
N5 C18 C19 116.4(3) . . ?
N5 C18 C17 121.7(3) . . ?
C17 C18 C19 122.0(3) . . ?
N7 C28 C29 113.7(2) . . ?
N7 C28 C27 122.0(3) . . ?
C27 C28 C29 124.3(3) . . ?
N9 C34 C33 115.5(2) . . ?
N9 C34 C35 110.9(2) . . ?
C35 C34 C33 133.6(2) . . ?
N7 C24 H24 118.9 . . ?
N7 C24 C25 122.2(3) . . ?
C25 C24 H24 118.9 . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 H9 120.9 . . ?
N23 C83 C82 117.7(2) . . ?
N23 C83 C84 123.2(3) . . ?
C84 C83 C82 119.1(3) . . ?
N8 C33 C34 110.9(2) . . ?
N8 C33 C32 121.5(3) . . ?
C32 C33 C34 127.6(3) . . ?
N15 C57 C56 118.2(3) . . ?
N15 C57 C58 111.3(3) . . ?
C58 C57 C56 130.5(2) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 H30 120.5 . . ?
N6 C19 C18 116.9(3) . . ?
N6 C19 C20 121.3(3) . . ?
C20 C19 C18 121.8(3) . . ?
N5 C14 C13 117.2(2) . . ?
N5 C14 C15 122.5(3) . . ?
C15 C14 C13 120.4(3) . . ?
N14 C56 C57 113.9(2) . . ?
N14 C56 C55 121.6(3) . . ?
C55 C56 C57 124.4(3) . . ?
C11 C12 H12 127.3 . . ?
C11 C12 C13 105.4(2) . . ?
C13 C12 H12 127.3 . . ?
C33 C32 H32 121.0 . . ?
C31 C32 C33 117.9(3) . . ?
C31 C32 H32 121.0 . . ?
N4 C13 C14 121.5(2) . . ?
N4 C13 C12 107.3(2) . . ?
C12 C13 C14 131.2(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
N26 C96 C95 177.6(5) . . ?
N11 C41 C42 114.4(2) . . ?
N11 C41 C40 120.0(3) . . ?
C40 C41 C42 125.6(3) . . ?
N13 C51 C52 115.1(3) . . ?
N13 C51 C50 121.3(3) . . ?
C50 C51 C52 123.5(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C34 C35 H35 128.1 . . ?
C36 C35 C34 103.8(2) . . ?
C36 C35 H35 128.1 . . ?
N23 C87 C86 121.3(4) . . ?
N23 C87 C88 116.8(3) . . ?
C86 C87 C88 121.9(4) . . ?
N16 C59 C58 110.1(3) . . ?
N16 C59 C60 115.6(2) . . ?
C58 C59 C60 134.2(3) . . ?
C57 C58 C59 103.6(2) . . ?
C57 C58 H58 128.2 . . ?
C59 C58 H58 128.2 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
N1 C5 C6 113.5(3) . . ?
N1 C5 C4 121.6(3) . . ?
C4 C5 C6 124.9(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 121.9(3) . . ?
C2 C1 H1 119.0 . . ?
N10 C36 C37 117.4(2) . . ?
C35 C36 N10 111.0(2) . . ?
C35 C36 C37 131.6(2) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 H7 121.1 . . ?
N14 C52 C51 115.0(3) . . ?
N14 C52 C53 120.0(3) . . ?
C53 C52 C51 125.0(3) . . ?
N11 C37 C36 114.3(2) . . ?
N11 C37 C38 121.1(3) . . ?
C38 C37 C36 124.6(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
N17 C60 C59 111.2(2) . . ?
N17 C60 C61 120.2(3) . . ?
C61 C60 C59 128.6(3) . . ?
N21 C80 C79 113.7(3) . . ?
N21 C80 C81 109.4(3) . . ?
C81 C80 C79 136.9(3) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 C60 118.8(3) . . ?
C62 C61 H61 120.6 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 H15 120.9 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C56 C55 H55 121.0 . . ?
C54 C55 C56 117.9(3) . . ?
C54 C55 H55 121.0 . . ?
N12 C42 C41 115.2(3) . . ?
N12 C42 C43 121.4(3) . . ?
C43 C42 C41 123.4(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.8(3) . . ?
C53 C54 H54 119.6 . . ?
N17 C64 C63 120.9(3) . . ?
N17 C64 C65 111.5(3) . . ?
C63 C64 C65 127.6(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H43 120.1 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C37 C38 H38 121.1 . . ?
C39 C38 C37 117.9(3) . . ?
C39 C38 H38 121.1 . . ?
N20 C79 C80 111.4(3) . . ?
N20 C79 C78 120.6(4) . . ?
C78 C79 C80 128.0(4) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 C64 118.8(3) . . ?
C62 C63 H63 120.6 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N18 C69 H69 118.9 . . ?
N18 C69 C68 122.2(4) . . ?
C68 C69 H69 118.9 . . ?
C80 C81 H81 127.2 . . ?
C82 C81 C80 105.6(3) . . ?
C82 C81 H81 127.2 . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
N22 C82 C83 120.1(3) . . ?
N22 C82 C81 107.4(3) . . ?
C81 C82 C83 132.5(3) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.6(3) . . ?
C54 C53 H53 120.7 . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4A 120.6 . . ?
N18 C65 C64 114.3(3) . . ?
N18 C65 C66 121.7(4) . . ?
C66 C65 C64 123.9(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C41 C40 H40 120.4 . . ?
C39 C40 C41 119.2(3) . . ?
C39 C40 H40 120.4 . . ?
N19 C74 C75 113.1(3) . . ?
N19 C74 C73 121.4(4) . . ?
C73 C74 C75 125.5(4) . . ?
N19 C70 H70 118.7 . . ?
N19 C70 C71 122.5(4) . . ?
C71 C70 H70 118.7 . . ?
C51 C50 H50 120.4 . . ?
C49 C50 C51 119.2(3) . . ?
C49 C50 H50 120.4 . . ?
N20 C75 C74 112.9(3) . . ?
N20 C75 C76 118.4(4) . . ?
C76 C75 C74 128.6(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C83 C84 H84 121.6 . . ?
C85 C84 C83 116.8(4) . . ?
C85 C84 H84 121.6 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 120.0 . . ?
C21 C22 H22A 121.3 . . ?
C21 C22 C23 117.4(4) . . ?
C23 C22 H22A 121.3 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.4(4) . . ?
C67 C66 H66 120.3 . . ?
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 117.4 . . ?
N13 C47 C48 125.2(4) . . ?
C48 C47 H47 117.4 . . ?
C49 C48 C47 116.6(4) . . ?
C49 C48 H48 121.7 . . ?
C47 C48 H48 121.7 . . ?
N12 C46 H46 118.3 . . ?
N12 C46 C45 123.4(3) . . ?
C45 C46 H46 118.3 . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.3(4) . . ?
C86 C85 H85 119.9 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.1(4) . . ?
C68 C67 H67 120.4 . . ?
N25 C94 C93 179.2(8) . . ?
C74 C73 H73 120.6 . . ?
C74 C73 C72 118.9(4) . . ?
C72 C73 H73 120.6 . . ?
C78 C77 H77 119.3 . . ?
C78 C77 C76 121.4(4) . . ?
C76 C77 H77 119.3 . . ?
C79 C78 H78 120.9 . . ?
C77 C78 C79 118.1(4) . . ?
C77 C78 H78 120.9 . . ?
C69 C68 H68 120.4 . . ?
C67 C68 C69 119.1(4) . . ?
C67 C68 H68 120.4 . . ?
C87 C86 C85 119.5(4) . . ?
C87 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
N6 C23 C22 124.5(4) . . ?
N6 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
C73 C72 H72 120.3 . . ?
C71 C72 C73 119.4(4) . . ?
C71 C72 H72 120.3 . . ?
C44 C45 C46 118.3(3) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C75 C76 H76 120.4 . . ?
C77 C76 C75 119.3(4) . . ?
C77 C76 H76 120.4 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.7(4) . . ?
C72 C71 H71 120.2 . . ?
F9 B3 F12A 107.2(3) . . ?
F9 B3 F10B 105.8(5) . . ?
F11A B3 F9 111.7(4) . . ?
F11A B3 F12A 102.0(4) . . ?
F10A B3 F9 110.4(4) . . ?
F10A B3 F11A 115.6(5) . . ?
F10A B3 F12A 109.2(5) . . ?
F11B B3 F9 114.5(5) . . ?
F11B B3 F10B 95.8(8) . . ?
F12B B3 F9 118.4(6) . . ?
F12B B3 F11B 117.5(8) . . ?
F12B B3 F10B 99.6(7) . . ?
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 116.0(5) . . ?
C89A C88 N24A 120.0 . . ?
N24A C88 C87 122.1(5) . . ?
N24B C88 C87 118.1(3) . . ?
N24B C88 C89B 116.4(5) . . ?
C89B C88 C87 125.2(5) . . ?
C88 N24A C92A 120.0 . . ?
F2 B1 F1 109.1(4) . . ?
F4 B1 F2 108.9(3) . . ?
F4 B1 F1 105.5(3) . . ?
F3 B1 F2 110.8(3) . . ?
F3 B1 F4 113.8(4) . . ?
F3 B1 F1 108.5(4) . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
F15A B4 F13A 111.6(7) . . ?
F15A B4 F14A 118.2(5) . . ?
F15A B4 F16A 103.7(6) . . ?
F15A B4 F13B 90.1(9) . . ?
F13A B4 F14A 112.0(7) . . ?
F13A B4 F16A 105.8(6) . . ?
F14A B4 F16A 104.1(7) . . ?
F16B B4 F15A 122.6(10) . . ?
F16B B4 F13B 107.9(11) . . ?
F14B B4 F15A 107.7(10) . . ?
F14B B4 F13B 108.9(12) . . ?
F14B B4 F16B 116.0(12) . . ?
N28A C100 C99A 162.8(18) . . ?
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 161(2) . . ?
C98B C97B H97A 109.5 . . ?
C98B C97B H97B 109.5 . . ?
C98B C97B H97C 109.5 . . ?
H97A C97B H97B 109.5 . . ?
H97A C97B H97C 109.5 . . ?
H97B C97B H97C 109.5 . . ?
N27A C98A C97A 165(4) . . ?
C98A C97A H97D 109.5 . . ?
C98A C97A H97E 109.5 . . ?
C98A C97A H97F 109.5 . . ?
H97D C97A H97E 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
F5A B2A F7A 106.5(7) . . ?
F6A B2A F5A 113.9(4) . . ?
F6A B2A F8A 113.1(7) . . ?
F6A B2A F7A 111.1(7) . . ?
F6A B2A F7B 98.3(6) . . ?
F8A B2A F5A 111.1(8) . . ?
F8A B2A F7A 100.1(6) . . ?
F6B B2A F6A 105.4(12) . . ?
F6B B2A F7B 105.1(10) . . ?
F6B B2A F8B 130.9(14) . . ?
F8B B2A F6A 112.6(10) . . ?
F8B B2A F7B 99.1(12) . . ?
H99D C99B H99E 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
C1A C99B H99D 109.5 . . ?
C1A C99B H99E 109.5 . . ?
C1A C99B H99F 109.5 . . ?
C99B C1A N28B 126(3) . . ?
C92B N24B C88 119.8(4) . . ?
N24B C92B H92B 117.1 . . ?
C91B C92B N24B 125.8(6) . . ?
C91B C92B H92B 117.1 . . ?
C89B C90B H90B 118.3 . . ?
C91B C90B H90B 118.3 . . ?
C91B C90B C89B 123.5(7) . . ?
C88 C89B H89B 120.3 . . ?
C90B C89B C88 119.3(6) . . ?
C90B C89B H89B 120.3 . . ?
C92B C91B C90B 114.7(6) . . ?
C92B C91B H91B 122.7 . . ?
C90B C91B H91B 122.7 . . ?
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 1.909(2) . ?
Fe0A N7 2.006(2) . ?
Fe0A N1 1.984(2) . ?
Fe0A N2 1.906(2) . ?
Fe0A N3 1.972(2) . ?
Fe0A N9 2.021(2) . ?
Fe0B N16 2.007(2) . ?
Fe0B N18 2.009(2) . ?
Fe0B N17 1.910(2) . ?
Fe0B N19 1.976(3) . ?
Fe0B N21 1.978(2) . ?
Fe0B N20 1.895(3) . ?
Fe0C N14 2.122(2) . ?
Fe0C N15 2.150(2) . ?
Fe0C N11 2.118(2) . ?
Fe0C N10 2.151(2) . ?
Fe0C N12 2.269(3) . ?
Fe0C N13 2.302(3) . ?
F2 B1 1.381(5) . ?
F4 B1 1.365(5) . ?
F9 B3 1.356(4) . ?
F1 B1 1.390(6) . ?
N8 C29 1.349(4) . ?
N8 C33 1.345(3) . ?
F3 B1 1.337(5) . ?
N7 C28 1.367(4) . ?
N7 C24 1.348(4) . ?
F11A B3 1.346(6) . ?
F15A B4 1.306(7) . ?
N1 C5 1.362(4) . ?
N1 C1 1.339(4) . ?
N2 C6 1.337(4) . ?
N2 C10 1.356(4) . ?
N14 C56 1.335(4) . ?
N14 C52 1.345(4) . ?
N4 H4 0.8700 . ?
N4 N3 1.337(3) . ?
N4 C13 1.351(3) . ?
N15 N16 1.347(3) . ?
N15 C57 1.367(3) . ?
F13A B4 1.322(9) . ?
N3 C11 1.363(3) . ?
N22 H22 0.8700 . ?
N22 N21 1.336(3) . ?
N22 C82 1.351(4) . ?
N11 C41 1.343(4) . ?
N11 C37 1.333(4) . ?
N5 C18 1.355(4) . ?
N5 C14 1.345(4) . ?
N16 C59 1.370(3) . ?
F14A B4 1.348(7) . ?
N10 N9 1.354(3) . ?
N10 C36 1.382(3) . ?
N18 C69 1.341(4) . ?
N18 C65 1.351(4) . ?
N9 C34 1.360(3) . ?
F10A B3 1.312(5) . ?
N17 C60 1.353(4) . ?
N17 C64 1.344(4) . ?
N19 C74 1.371(4) . ?
N19 C70 1.338(4) . ?
N21 C80 1.348(4) . ?
F12A B3 1.399(5) . ?
N23 C83 1.324(4) . ?
N23 C87 1.359(4) . ?
N20 C79 1.356(4) . ?
N20 C75 1.355(4) . ?
N12 C42 1.351(4) . ?
N12 C46 1.326(4) . ?
N13 C51 1.352(4) . ?
N13 C47 1.323(5) . ?
N26 C96 1.123(5) . ?
C11 C10 1.446(4) . ?
C11 C12 1.377(4) . ?
C6 C5 1.465(4) . ?
C6 C7 1.399(4) . ?
C10 C9 1.389(4) . ?
C29 C28 1.465(4) . ?
C29 C30 1.387(4) . ?
N6 C19 1.334(4) . ?
N6 C23 1.332(5) . ?
C18 C19 1.497(4) . ?
C18 C17 1.373(4) . ?
C28 C27 1.382(4) . ?
C34 C33 1.450(4) . ?
C34 C35 1.379(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.388(4) . ?
C9 H9 0.9400 . ?
C9 C8 1.373(5) . ?
C83 C82 1.479(5) . ?
C83 C84 1.408(4) . ?
C33 C32 1.395(4) . ?
C57 C56 1.460(4) . ?
C57 C58 1.374(4) . ?
C30 H30 0.9400 . ?
C30 C31 1.377(5) . ?
C19 C20 1.388(4) . ?
C14 C13 1.460(4) . ?
C14 C15 1.393(4) . ?
C56 C55 1.393(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.380(4) . ?
C32 H32 0.9400 . ?
C32 C31 1.375(5) . ?
C27 H27 0.9400 . ?
C27 C26 1.369(5) . ?
C96 C95 1.429(6) . ?
C41 C42 1.477(4) . ?
C41 C40 1.401(4) . ?
C51 C52 1.464(5) . ?
C51 C50 1.388(5) . ?
C31 H31 0.9400 . ?
C35 H35 0.9400 . ?
C35 C36 1.369(4) . ?
C87 C86 1.362(5) . ?
C87 C88 1.480(6) . ?
C59 C58 1.385(4) . ?
C59 C60 1.439(4) . ?
C58 H58 0.9400 . ?
C20 H20 0.9400 . ?
C20 C21 1.372(5) . ?
C5 C4 1.389(5) . ?
C21 H21 0.9400 . ?
C21 C22 1.357(5) . ?
C1 H1 0.9400 . ?
C1 C2 1.388(5) . ?
C36 C37 1.457(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.379(5) . ?
C52 C53 1.410(4) . ?
C37 C38 1.408(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.375(5) . ?
C60 C61 1.397(4) . ?
F16A B4 1.419(8) . ?
C80 C79 1.447(5) . ?
C80 C81 1.405(5) . ?
C61 H61 0.9400 . ?
C61 C62 1.375(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.372(5) . ?
C8 H8 0.9400 . ?
C55 H55 0.9400 . ?
C55 C54 1.382(5) . ?
C42 C43 1.381(4) . ?
C54 H54 0.9400 . ?
C54 C53 1.374(6) . ?
C64 C63 1.385(5) . ?
C64 C65 1.460(5) . ?
C43 H43 0.9400 . ?
C43 C44 1.374(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.367(5) . ?
C38 H38 0.9400 . ?
C38 C39 1.372(5) . ?
C79 C78 1.389(4) . ?
C63 H63 0.9400 . ?
C63 C62 1.378(5) . ?
C26 H26 0.9400 . ?
C69 H69 0.9400 . ?
C69 C68 1.390(5) . ?
C81 H81 0.9400 . ?
C81 C82 1.363(5) . ?
C62 H62 0.9400 . ?
C53 H53 0.9400 . ?
C4 H4A 0.9400 . ?
C4 C3 1.382(5) . ?
N25 C94 1.137(8) . ?
C65 C66 1.397(5) . ?
C17 H17 0.9400 . ?
C17 C16 1.367(5) . ?
C3 H3 0.9400 . ?
C44 H44 0.9400 . ?
C44 C45 1.364(5) . ?
C40 H40 0.9400 . ?
C40 C39 1.363(5) . ?
C74 C75 1.441(6) . ?
C74 C73 1.388(5) . ?
C70 H70 0.9400 . ?
C70 C71 1.382(5) . ?
C50 H50 0.9400 . ?
C50 C49 1.379(6) . ?
C75 C76 1.409(5) . ?
C16 H16 0.9400 . ?
C39 H39 0.9400 . ?
C84 H84 0.9400 . ?
C84 C85 1.371(6) . ?
C49 H49 0.9400 . ?
C49 C48 1.377(6) . ?
C22 H22A 0.9400 . ?
C22 C23 1.362(6) . ?
C66 H66 0.9400 . ?
C66 C67 1.367(6) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C47 H47 0.9400 . ?
C47 C48 1.380(5) . ?
C48 H48 0.9400 . ?
C46 H46 0.9400 . ?
C46 C45 1.387(5) . ?
C85 H85 0.9400 . ?
C85 C86 1.391(7) . ?
C67 H67 0.9400 . ?
C67 C68 1.382(6) . ?
C94 C93 1.447(9) . ?
C73 H73 0.9400 . ?
C73 C72 1.391(7) . ?
C77 H77 0.9400 . ?
C77 C78 1.376(7) . ?
C77 C76 1.381(7) . ?
C78 H78 0.9400 . ?
C68 H68 0.9400 . ?
C86 H86 0.9400 . ?
C23 H23 0.9400 . ?
C72 H72 0.9400 . ?
C72 C71 1.356(7) . ?
C45 H45 0.9400 . ?
C76 H76 0.9400 . ?
C71 H71 0.9400 . ?
B3 F11B 1.312(9) . ?
B3 F10B 1.433(8) . ?
B3 F12B 1.271(8) . ?
C92A H92A 0.9400 . ?
C92A C91A 1.3900 . ?
C92A N24A 1.3900 . ?
C91A H91A 0.9400 . ?
C91A C90A 1.3900 . ?
C90A H90A 0.9400 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9400 . ?
C89A C88 1.3900 . ?
C88 N24A 1.3900 . ?
C88 N24B 1.353(6) . ?
C88 C89B 1.398(7) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 H93C 0.9700 . ?
B4 F13B 1.468(13) . ?
B4 F16B 1.295(12) . ?
B4 F14B 1.233(14) . ?
N28A C100 1.117(7) . ?
C100 C99A 1.419(8) . ?
C99A H99A 0.9700 . ?
C99A H99B 0.9700 . ?
C99A H99C 0.9700 . ?
N27B C98B 1.129(8) . ?
C98B C97B 1.447(9) . ?
C97B H97A 0.9700 . ?
C97B H97B 0.9700 . ?
C97B H97C 0.9700 . ?
N27A C98A 1.141(9) . ?
C98A C97A 1.464(9) . ?
C97A H97D 0.9700 . ?
C97A H97E 0.9700 . ?
C97A H97F 0.9700 . ?
F5A B2A 1.339(7) . ?
F6A B2A 1.310(6) . ?
F8A B2A 1.327(10) . ?
F7A B2A 1.445(9) . ?
B2A F7B 1.670(15) . ?
B2A F6B 1.244(15) . ?
B2A F8B 1.253(14) . ?
C99B H99D 0.9700 . ?
C99B H99E 0.9700 . ?
C99B H99F 0.9700 . ?
C99B C1A 1.112(19) . ?
C1A N28B 1.46(2) . ?
N24B C92B 1.343(7) . ?
C92B H92B 0.9400 . ?
C92B C91B 1.327(8) . ?
C90B H90B 0.9400 . ?
C90B C89B 1.373(9) . ?
C90B C91B 1.329(10) . ?
C89B H89B 0.9400 . ?
C91B H91B 0.9400 . ?
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 1.7(3) . . . . ?
Fe0A N8 C29 C30 178.6(2) . . . . ?
Fe0A N8 C33 C34 0.3(3) . . . . ?
Fe0A N8 C33 C32 -179.3(2) . . . . ?
Fe0A N7 C28 C29 -6.4(3) . . . . ?
Fe0A N7 C28 C27 173.9(2) . . . . ?
Fe0A N7 C24 C25 -174.2(2) . . . . ?
Fe0A N1 C5 C6 -6.8(3) . . . . ?
Fe0A N1 C5 C4 174.5(2) . . . . ?
Fe0A N1 C1 C2 -174.7(2) . . . . ?
Fe0A N2 C6 C5 -7.4(3) . . . . ?
Fe0A N2 C6 C7 168.3(2) . . . . ?
Fe0A N2 C10 C11 9.1(3) . . . . ?
Fe0A N2 C10 C9 -167.6(2) . . . . ?
Fe0A N3 C11 C10 -5.9(3) . . . . ?
Fe0A N3 C11 C12 173.46(17) . . . . ?
Fe0A N9 C34 C33 -12.7(3) . . . . ?
Fe0A N9 C34 C35 165.89(18) . . . . ?
Fe0B N16 C59 C58 165.42(17) . . . . ?
Fe0B N16 C59 C60 -13.0(3) . . . . ?
Fe0B N18 C69 C68 -174.5(3) . . . . ?
Fe0B N18 C65 C64 -6.0(3) . . . . ?
Fe0B N18 C65 C66 175.4(3) . . . . ?
Fe0B N17 C60 C59 0.3(3) . . . . ?
Fe0B N17 C60 C61 -179.1(2) . . . . ?
Fe0B N17 C64 C63 179.5(2) . . . . ?
Fe0B N17 C64 C65 1.7(3) . . . . ?
Fe0B N19 C74 C75 -7.0(3) . . . . ?
Fe0B N19 C74 C73 173.1(2) . . . . ?
Fe0B N19 C70 C71 -172.0(3) . . . . ?
Fe0B N21 C80 C79 -7.1(3) . . . . ?
Fe0B N21 C80 C81 172.85(18) . . . . ?
Fe0B N20 C79 C80 9.2(3) . . . . ?
Fe0B N20 C79 C78 -168.9(3) . . . . ?
Fe0B N20 C75 C74 -6.8(3) . . . . ?
Fe0B N20 C75 C76 169.4(2) . . . . ?
Fe0C N14 C56 C57 -13.7(3) . . . . ?
Fe0C N14 C56 C55 163.2(2) . . . . ?
Fe0C N14 C52 C51 16.0(3) . . . . ?
Fe0C N14 C52 C53 -163.7(2) . . . . ?
Fe0C N15 N16 Fe0B 27.6(4) . . . . ?
Fe0C N15 N16 C59 -170.05(19) . . . . ?
Fe0C N15 C57 C56 -6.6(3) . . . . ?
Fe0C N15 C57 C58 173.59(17) . . . . ?
Fe0C N11 C41 C42 16.5(3) . . . . ?
Fe0C N11 C41 C40 -163.7(3) . . . . ?
Fe0C N11 C37 C36 -13.6(3) . . . . ?
Fe0C N11 C37 C38 164.2(2) . . . . ?
Fe0C N10 N9 Fe0A 32.5(4) . . . . ?
Fe0C N10 N9 C34 -164.8(2) . . . . ?
Fe0C N10 C36 C35 169.70(19) . . . . ?
Fe0C N10 C36 C37 -10.3(3) . . . . ?
Fe0C N12 C42 C41 -2.1(4) . . . . ?
Fe0C N12 C42 C43 180.0(2) . . . . ?
Fe0C N12 C46 C45 179.2(3) . . . . ?
Fe0C N13 C51 C52 6.5(4) . . . . ?
Fe0C N13 C51 C50 -172.7(3) . . . . ?
Fe0C N13 C47 C48 170.1(3) . . . . ?
N8 C29 C28 N7 3.2(3) . . . . ?
N8 C29 C28 C27 -177.1(3) . . . . ?
N8 C29 C30 C31 0.4(5) . . . . ?
N8 C33 C32 C31 1.0(4) . . . . ?
N7 C28 C27 C26 1.3(5) . . . . ?
N7 C24 C25 C26 0.4(5) . . . . ?
N1 C5 C4 C3 0.6(5) . . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
N2 C6 C5 N1 9.0(3) . . . . ?
N2 C6 C5 C4 -172.4(3) . . . . ?
N2 C6 C7 C8 -1.0(4) . . . . ?
N2 C10 C9 C8 -0.4(4) . . . . ?
N14 C56 C55 C54 1.0(4) . . . . ?
N14 C52 C53 C54 1.2(5) . . . . ?
N4 N3 C11 C10 179.3(2) . . . . ?
N4 N3 C11 C12 -1.4(3) . . . . ?
N15 N16 C59 C58 -1.9(3) . . . . ?
N15 N16 C59 C60 179.7(2) . . . . ?
N15 C57 C56 N14 13.6(3) . . . . ?
N15 C57 C56 C55 -163.2(3) . . . . ?
N15 C57 C58 C59 -0.6(3) . . . . ?
N3 N4 C13 C14 179.4(2) . . . . ?
N3 N4 C13 C12 -0.2(3) . . . . ?
N3 C11 C10 N2 -1.7(3) . . . . ?
N3 C11 C10 C9 174.7(3) . . . . ?
N3 C11 C12 C13 1.3(3) . . . . ?
N22 N21 C80 C79 179.2(2) . . . . ?
N22 N21 C80 C81 -0.9(3) . . . . ?
N11 C41 C42 N12 -8.6(4) . . . . ?
N11 C41 C42 C43 169.2(3) . . . . ?
N11 C41 C40 C39 0.5(6) . . . . ?
N11 C37 C38 C39 -0.4(5) . . . . ?
N5 C18 C19 N6 -9.8(4) . . . . ?
N5 C18 C19 C20 169.7(3) . . . . ?
N5 C18 C17 C16 -1.3(5) . . . . ?
N5 C14 C13 N4 31.1(4) . . . . ?
N5 C14 C13 C12 -149.4(3) . . . . ?
N5 C14 C15 C16 -2.4(5) . . . . ?
N16 Fe0B N20 C79 -103.8(2) . . . . ?
N16 Fe0B N20 C75 87.3(2) . . . . ?
N16 N15 C57 C56 179.3(2) . . . . ?
N16 N15 C57 C58 -0.5(3) . . . . ?
N16 C59 C58 C57 1.5(3) . . . . ?
N16 C59 C60 N17 8.6(3) . . . . ?
N16 C59 C60 C61 -172.1(3) . . . . ?
N10 N9 C34 C33 179.8(2) . . . . ?
N10 N9 C34 C35 -1.7(3) . . . . ?
N10 C36 C37 N11 15.9(4) . . . . ?
N10 C36 C37 C38 -161.7(3) . . . . ?
N18 Fe0B N20 C79 77.3(2) . . . . ?
N18 Fe0B N20 C75 -91.6(2) . . . . ?
N18 C69 C68 C67 -0.3(6) . . . . ?
N18 C65 C66 C67 -0.3(5) . . . . ?
N9 N10 C36 C35 -0.8(3) . . . . ?
N9 N10 C36 C37 179.2(2) . . . . ?
N9 C34 C33 N8 8.4(3) . . . . ?
N9 C34 C33 C32 -172.0(3) . . . . ?
N9 C34 C35 C36 1.1(3) . . . . ?
N17 C60 C61 C62 -0.3(4) . . . . ?
N17 C64 C63 C62 -0.6(5) . . . . ?
N17 C64 C65 N18 3.0(4) . . . . ?
N17 C64 C65 C66 -178.5(3) . . . . ?
N19 Fe0B N20 C79 171.4(2) . . . . ?
N19 Fe0B N20 C75 2.4(2) . . . . ?
N19 C74 C75 N20 8.8(4) . . . . ?
N19 C74 C75 C76 -167.0(3) . . . . ?
N19 C74 C73 C72 0.1(5) . . . . ?
N19 C70 C71 C72 -0.8(6) . . . . ?
N21 Fe0B N20 C79 -10.3(2) . . . . ?
N21 Fe0B N20 C75 -179.3(2) . . . . ?
N21 N22 C82 C83 -178.8(2) . . . . ?
N21 N22 C82 C81 0.2(3) . . . . ?
N21 C80 C79 N20 -0.9(4) . . . . ?
N21 C80 C79 C78 177.0(3) . . . . ?
N21 C80 C81 C82 1.0(3) . . . . ?
N23 C83 C82 N22 32.3(4) . . . . ?
N23 C83 C82 C81 -146.4(3) . . . . ?
N23 C83 C84 C85 -2.5(6) . . . . ?
N23 C87 C86 C85 -0.4(7) . . . . ?
N23 C87 C88 C89A 146.8(7) . . . . ?
N23 C87 C88 N24A -49.0(7) . . . . ?
N23 C87 C88 N24B 0.2(6) . . . . ?
N23 C87 C88 C89B 172.5(5) . . . . ?
N20 C79 C78 C77 0.3(5) . . . . ?
N20 C75 C76 C77 -1.3(5) . . . . ?
N12 C42 C43 C44 1.4(5) . . . . ?
N12 C46 C45 C44 -0.2(6) . . . . ?
N13 C51 C52 N14 -14.3(4) . . . . ?
N13 C51 C52 C53 165.5(3) . . . . ?
N13 C51 C50 C49 1.0(6) . . . . ?
N13 C47 C48 C49 2.3(7) . . . . ?
C11 C10 C9 C8 -176.5(3) . . . . ?
C11 C12 C13 N4 -0.6(3) . . . . ?
C11 C12 C13 C14 179.8(3) . . . . ?
C6 N2 C10 C11 177.2(2) . . . . ?
C6 N2 C10 C9 0.5(4) . . . . ?
C6 C5 C4 C3 -177.9(3) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C10 N2 C6 C5 -175.5(2) . . . . ?
C10 N2 C6 C7 0.2(4) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C10 C9 C8 C7 -0.5(5) . . . . ?
C29 N8 C33 C34 178.0(2) . . . . ?
C29 N8 C33 C32 -1.7(4) . . . . ?
C29 C28 C27 C26 -178.3(3) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
N6 C19 C20 C21 -2.7(6) . . . . ?
C18 N5 C14 C13 -177.9(2) . . . . ?
C18 N5 C14 C15 2.0(4) . . . . ?
C18 C19 C20 C21 177.7(3) . . . . ?
C18 C17 C16 C15 0.8(5) . . . . ?
C28 N7 C24 C25 1.3(4) . . . . ?
C28 C29 C30 C31 176.8(3) . . . . ?
C28 C27 C26 C25 0.4(5) . . . . ?
C34 C33 C32 C31 -178.6(3) . . . . ?
C34 C35 C36 N10 -0.2(3) . . . . ?
C34 C35 C36 C37 179.8(3) . . . . ?
C24 N7 C28 C29 177.5(2) . . . . ?
C24 N7 C28 C27 -2.1(4) . . . . ?
C24 C25 C26 C27 -1.2(5) . . . . ?
C83 N23 C87 C86 -1.7(5) . . . . ?
C83 N23 C87 C88 179.1(3) . . . . ?
C83 C84 C85 C86 0.3(7) . . . . ?
C33 N8 C29 C28 -176.0(2) . . . . ?
C33 N8 C29 C30 1.0(4) . . . . ?
C33 C34 C35 C36 179.3(3) . . . . ?
C33 C32 C31 C30 0.4(5) . . . . ?
C57 N15 N16 Fe0B -160.9(2) . . . . ?
C57 N15 N16 C59 1.4(3) . . . . ?
C57 C56 C55 C54 177.5(3) . . . . ?
C30 C29 C28 N7 -173.4(3) . . . . ?
C30 C29 C28 C27 6.2(5) . . . . ?
C19 N6 C23 C22 1.3(8) . . . . ?
C19 C18 C17 C16 179.6(3) . . . . ?
C19 C20 C21 C22 2.3(6) . . . . ?
C14 N5 C18 C19 179.0(2) . . . . ?
C14 N5 C18 C17 -0.1(4) . . . . ?
C14 C15 C16 C17 0.9(5) . . . . ?
C56 N14 C52 C51 -179.4(2) . . . . ?
C56 N14 C52 C53 0.9(4) . . . . ?
C56 C57 C58 C59 179.6(3) . . . . ?
C56 C55 C54 C53 1.2(5) . . . . ?
C12 C11 C10 N2 179.2(3) . . . . ?
C12 C11 C10 C9 -4.4(5) . . . . ?
C13 N4 N3 Fe0A -171.9(2) . . . . ?
C13 N4 N3 C11 1.0(3) . . . . ?
C13 C14 C15 C16 177.4(3) . . . . ?
C41 N11 C37 C36 -178.1(3) . . . . ?
C41 N11 C37 C38 -0.4(4) . . . . ?
C41 C42 C43 C44 -176.3(3) . . . . ?
C41 C40 C39 C38 -1.2(6) . . . . ?
C51 N13 C47 C48 -2.3(6) . . . . ?
C51 C52 C53 C54 -178.5(3) . . . . ?
C51 C50 C49 C48 -0.9(7) . . . . ?
C35 C34 C33 N8 -169.7(3) . . . . ?
C35 C34 C33 C32 9.9(5) . . . . ?
C35 C36 C37 N11 -164.0(3) . . . . ?
C35 C36 C37 C38 18.3(5) . . . . ?
C87 N23 C83 C82 -176.3(3) . . . . ?
C87 N23 C83 C84 3.3(5) . . . . ?
C87 C88 N24A C92A -163.6(6) . . . . ?
C87 C88 N24B C92B 177.4(6) . . . . ?
C87 C88 C89B C90B -178.5(7) . . . . ?
C59 C60 C61 C62 -179.5(3) . . . . ?
C58 C57 C56 N14 -166.7(3) . . . . ?
C58 C57 C56 C55 16.5(5) . . . . ?
C58 C59 C60 N17 -169.3(3) . . . . ?
C58 C59 C60 C61 10.0(5) . . . . ?
C20 C21 C22 C23 -0.1(7) . . . . ?
C5 N1 C1 C2 0.9(4) . . . . ?
C5 C6 C7 C8 174.0(3) . . . . ?
C5 C4 C3 C2 1.3(6) . . . . ?
C21 C22 C23 N6 -1.7(8) . . . . ?
C1 N1 C5 C6 177.0(2) . . . . ?
C1 N1 C5 C4 -1.7(4) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C36 N10 N9 Fe0A -161.2(2) . . . . ?
C36 N10 N9 C34 1.5(3) . . . . ?
C36 C37 C38 C39 177.1(3) . . . . ?
C7 C6 C5 N1 -166.3(3) . . . . ?
C7 C6 C5 C4 12.3(5) . . . . ?
C52 N14 C56 C57 -178.8(2) . . . . ?
C52 N14 C56 C55 -2.0(4) . . . . ?
C52 C51 C50 C49 -178.2(4) . . . . ?
C37 N11 C41 C42 -179.5(3) . . . . ?
C37 N11 C41 C40 0.3(5) . . . . ?
C37 C38 C39 C40 1.2(6) . . . . ?
C60 N17 C64 C63 1.9(4) . . . . ?
C60 N17 C64 C65 -175.9(2) . . . . ?
C60 C59 C58 C57 179.5(3) . . . . ?
C60 C61 C62 C63 1.6(5) . . . . ?
C80 C79 C78 C77 -177.4(3) . . . . ?
C80 C81 C82 N22 -0.7(3) . . . . ?
C80 C81 C82 C83 178.1(3) . . . . ?
C15 C14 C13 N4 -148.8(3) . . . . ?
C15 C14 C13 C12 30.7(5) . . . . ?
C55 C54 C53 C52 -2.2(5) . . . . ?
C42 N12 C46 C45 1.1(6) . . . . ?
C42 C41 C40 C39 -179.8(4) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C64 N17 C60 C59 177.9(2) . . . . ?
C64 N17 C60 C61 -1.5(4) . . . . ?
C64 C63 C62 C61 -1.1(5) . . . . ?
C64 C65 C66 C67 -178.7(3) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C79 N20 C75 C74 -175.4(3) . . . . ?
C79 N20 C75 C76 0.9(4) . . . . ?
C79 C80 C81 C82 -179.1(3) . . . . ?
C63 C64 C65 N18 -174.7(3) . . . . ?
C63 C64 C65 C66 3.9(5) . . . . ?
C69 N18 C65 C64 178.1(3) . . . . ?
C69 N18 C65 C66 -0.5(5) . . . . ?
C81 C80 C79 N20 179.2(3) . . . . ?
C81 C80 C79 C78 -2.9(6) . . . . ?
C82 N22 N21 Fe0B -171.0(2) . . . . ?
C82 N22 N21 C80 0.5(3) . . . . ?
C82 C83 C84 C85 177.0(4) . . . . ?
C65 N18 C69 C68 0.8(5) . . . . ?
C65 C64 C63 C62 176.9(3) . . . . ?
C65 C66 C67 C68 0.8(6) . . . . ?
C17 C18 C19 N6 169.3(3) . . . . ?
C17 C18 C19 C20 -11.2(5) . . . . ?
C40 C41 C42 N12 171.6(3) . . . . ?
C40 C41 C42 C43 -10.5(5) . . . . ?
C74 N19 C70 C71 2.5(5) . . . . ?
C74 C75 C76 C77 174.3(4) . . . . ?
C74 C73 C72 C71 1.6(6) . . . . ?
C70 N19 C74 C75 177.8(3) . . . . ?
C70 N19 C74 C73 -2.1(4) . . . . ?
C50 C51 C52 N14 164.9(3) . . . . ?
C50 C51 C52 C53 -15.3(5) . . . . ?
C50 C49 C48 C47 -0.6(7) . . . . ?
C75 N20 C79 C80 177.7(2) . . . . ?
C75 N20 C79 C78 -0.4(4) . . . . ?
C75 C74 C73 C72 -179.9(3) . . . . ?
C84 C83 C82 N22 -147.3(3) . . . . ?
C84 C83 C82 C81 34.0(5) . . . . ?
C84 C85 C86 C87 1.1(7) . . . . ?
C66 C67 C68 C69 -0.5(6) . . . . ?
C47 N13 C51 C52 179.8(3) . . . . ?
C47 N13 C51 C50 0.6(5) . . . . ?
C46 N12 C42 C41 176.2(3) . . . . ?
C46 N12 C42 C43 -1.7(5) . . . . ?
C73 C74 C75 N20 -171.3(3) . . . . ?
C73 C74 C75 C76 13.0(5) . . . . ?
C73 C72 C71 C70 -1.3(6) . . . . ?
C78 C77 C76 C75 1.3(6) . . . . ?
C86 C87 C88 C89A -32.4(8) . . . . ?
C86 C87 C88 N24A 131.8(7) . . . . ?
C86 C87 C88 N24B -179.0(5) . . . . ?
C86 C87 C88 C89B -6.7(7) . . . . ?
C23 N6 C19 C18 -179.5(4) . . . . ?
C23 N6 C19 C20 1.0(6) . . . . ?
C76 C77 C78 C79 -0.8(6) . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C92A N24A C88 0.0 . . . . ?
C91A C90A C89A C88 0.0 . . . . ?
C90A C89A C88 C87 164.6(5) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 178.7(4) . . . . ?
C88 N24B C92B C91B 2.4(12) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -6.0(11) . . . . ?
N24B C92B C91B C90B -7.3(13) . . . . ?
C89B C88 N24B C92B 4.4(9) . . . . ?
C89B C90B C91B C92B 5.3(15) . . . . ?
C91B C90B C89B C88 1.1(15) . . . . ?
