#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713863.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_7713863
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                90.61(3)
_cell_angle_beta                 95.79(3)
_cell_angle_gamma                108.88(3)
_cell_formula_units_Z            2
_cell_length_a                   14.170(3)
_cell_length_b                   14.590(3)
_cell_length_c                   24.740(5)
_cell_measurement_reflns_used    9628
_cell_measurement_temperature    260
_cell_measurement_theta_max      22.664
_cell_measurement_theta_min      1.288
_cell_volume                     4810(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      260
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.904
_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  0.0162
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65649
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.664
_diffrn_reflns_theta_min         1.288
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.507
_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         1.273
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0034(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   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         17487
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0605
_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)+(0.1385P)²+0.6663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.1978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15108
_reflns_number_total             17487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_260k
_cod_original_cell_volume        4809.8(19)
_cod_database_code               7713863
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N28A-C100
 1.14 with sigma of 0.02
 C98B-C97B
 1.456 with sigma of 0.01
 C100-N28A
 1.137 with sigma of 0.01
 C100-C99A
 1.456 with sigma of 0.01
 C97B-N27B
 2.593 with sigma of 0.02
 C99A-N28A
 2.593 with sigma of 0.02
 N27B-C98B
 1.14 with sigma of 0.02
 C98B-N27B
 1.137 with sigma of 0.01
 C97A-N27A
 2.593 with sigma of 0.02
 N27A-C98A
 1.14 with sigma of 0.02
 C98A-C97A
 1.456 with sigma of 0.01
 C98A-N27A
 1.137 with sigma of 0.01
 N28A-C99A
 2.59 with sigma of 0.04
 N27B-C97B
 2.59 with sigma of 0.04
 N27A-C97A
 2.59 with sigma of 0.04
 F16A-B4 \\sim F13B-B4
 with sigma of 0.02
 F11A-B3 \\sim F11B-B3
 with sigma of 0.02
 F10A-B3 \\sim F10B-B3
 with sigma of 0.02
 F12A-B3 \\sim F12B-B3
 with sigma of 0.02
 B3-F12A \\sim B3-F9 \\sim B3-F11A \\sim B3-F10A
 with sigma of 0.02
 F12A-F11A \\sim F12A-F10A \\sim F11A-F10A
 with sigma of 0.04
 F14A-F13B \\sim F14B-F13B
 with sigma of 0.02
 F13A-F13B \\sim F16B-F13B
 with sigma of 0.04
 F14B-F16B \\sim F14B-F13B \\sim F16B-F13B
 with sigma of 0.04
 F14A-F16A \\sim F14B-F16A
 with sigma of 0.04
 F13A-F14A \\sim F16B-F14B
 with sigma of 0.04
 F13A-F16A \\sim F16B-F16A
 with sigma of 0.04
 N28A-C99A \\sim C99B-N28B
 with sigma of 0.04
 C100-C99A \\sim C1A-N28B
 with sigma of 0.02
 N28A-C100 \\sim C99B-C1A
 with sigma of 0.02
 F8A-F7A \\sim F8B-F7B
 with sigma of 0.04
 F6A-F7A \\sim F6B-F7B
 with sigma of 0.04
 F6A-F8A \\sim F6B-F8B
 with sigma of 0.04
 N24A-C91A \\sim N24B-C91A
 with sigma of 0.04
 N24A-C92A \\sim N24B-C92B
 with sigma of 0.02
 C91A-C92A \\sim C91A-C92B
 with sigma of 0.02
 C88-C92A \\sim C88-C92B
 with sigma of 0.04
 N24A-C88 \\sim N24B-C88
 with sigma of 0.02
 C91A-C89A \\sim C91B-C89B
 with sigma of 0.04
 C89A-C90A \\sim C89B-C90B
 with sigma of 0.02
 C91A-C92A \\sim C91B-C92A
 with sigma of 0.02
 C90A-C92B \\sim C90B-C92B
 with sigma of 0.04
 C88-C90A \\sim C88-C90B
 with sigma of 0.04
 C92A-C90A \\sim C92A-C90B
 with sigma of 0.04
 C91A-C92B \\sim C91B-C92B
 with sigma of 0.02
 C91A-C90A \\sim C91B-C90B
 with sigma of 0.02
 C88-C89A \\sim C88-C89B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N27A \\sim C98A \\sim C97A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N28A \\sim C100 \\sim C99A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C99B \\sim C1A \\sim N28B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N24A \\sim C92A \\sim C89B \\sim C90B \\sim C91A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
N24B \\sim C92B \\sim C91B \\sim C90B \\sim C89B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C89A \\sim C90A \\sim C91A \\sim C92A \\sim N24A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C100) \\sim Ueq, Uanis(N28A) \\sim Ueq, Uanis(C99A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F11B) \\sim Ueq, Uanis(F12B) \\sim Ueq, Uanis(F10B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C99B) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(N28B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C98A) \\sim Ueq, Uanis(N27A) \\sim Ueq, Uanis(C97A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N28A) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C99A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F14B) \\sim Ueq, Uanis(F13B) \\sim Ueq, Uanis(F16B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7B) \\sim Ueq, Uanis(F6B) \\sim Ueq, Uanis(F8B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N27B) \\sim Ueq, Uanis(C98B) \\sim Ueq, Uanis(C97B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N28A, C100, C99A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F11A(0.6) F13A(0.7) F14A(0.7) F10A(0.6) F12A(0.6) F16A(0.7)
 C92A(0.3) H92A(0.3) C91A(0.3) H91A(0.3) C90A(0.3) H90A(0.3) C89A(0.3)
 H89A(0.3) N24A(0.3) N28A(0.7) C100(0.7) C99A(0.7) H99A(0.7) H99B(0.7)
 H99C(0.7) 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(0.3) H99D(0.3) H99E(0.3) H99F(0.3) C1A(0.3) N28B(0.3) F7B(0.3) F6B(0.3)
 F8B(0.3) N24B(0.7) C92B(0.7) H92B(0.7) C90B(0.7) H90B(0.7) C89B(0.7) H89B(0.7)
 C91B(0.7) H91B(0.7)
6.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N22(H22), C24(H24), C9(H9), C30(H30), C12(H12), C32(H32), C27(H27),
 C31(H31), C35(H35), C58(H58), C20(H20), C21(H21), C1(H1), C7(H7), C25(H25),
 C61(H61), C15(H15), C8(H8), C55(H55), C54(H54), C43(H43), C2(H2), C38(H38),
 C63(H63), C26(H26), C69(H69), C81(H81), C62(H62), C53(H53), C4(H4A), C17(H17),
 C3(H3), C44(H44), C40(H40), C70(H70), C50(H50), C16(H16), C39(H39), C84(H84),
 C49(H49), C22(H22A), C66(H66), C47(H47), C48(H48), C46(H46), C85(H85),
 C67(H67), C73(H73), C77(H77), C78(H78), C68(H68), C86(H86), C23(H23), C72(H72),
  C45(H45), C76(H76), C71(H71), C92A(H92A), C91A(H91A), C90A(H90A), C89A(H89A),
 C92B(H92B), C90B(H90B), C89B(H89B), C91B(H91B)
6.b Fitted hexagon refined as free rotating group:
 C92A(C91A,C90A,C89A,C88,N24A)
6.c Idealised Me refined as rotating group:
 C95(H95A,H95B,H95C), 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 0.33396(3) 0.42816(3) 0.14948(2) 0.07131(13) Uani 1 1 d . . . . .
Fe0B Fe 0.24301(3) 0.57666(3) 0.37566(2) 0.07491(13) Uani 1 1 d . . . . .
Fe0C Fe 0.09815(3) 0.30569(3) 0.26624(2) 0.07557(13) Uani 1 1 d . . . . .
F2 F 0.1446(2) 0.0533(2) 0.43202(11) 0.1441(9) Uani 1 1 d . . . . .
F4 F 0.1791(3) 0.0296(2) 0.51909(12) 0.1531(10) Uani 1 1 d . . . . .
F9 F 0.7213(2) 0.3095(3) 0.43468(11) 0.1586(12) Uani 1 1 d D . . . .
F1 F 0.3004(3) 0.1117(3) 0.47445(16) 0.1721(12) Uani 1 1 d . . . . .
N8 N 0.33710(18) 0.54262(16) 0.11186(9) 0.0759(5) Uani 1 1 d . . . . .
F3 F 0.1888(4) 0.1786(3) 0.49129(19) 0.221(2) Uani 1 1 d . . . . .
N7 N 0.45673(18) 0.44718(17) 0.11104(9) 0.0797(5) Uani 1 1 d . . . . .
F11A F 0.6057(8) 0.2733(5) 0.3628(4) 0.187(5) Uani 0.6 1 d D . P A 1
F15A F 0.5744(4) 0.1824(4) 0.1306(3) 0.261(3) Uani 1 1 d . . . . .
N1 N 0.24448(19) 0.33090(18) 0.09411(10) 0.0816(6) Uani 1 1 d . . . . .
N2 N 0.34148(18) 0.31250(16) 0.18212(9) 0.0767(5) Uani 1 1 d . . . . .
N14 N 0.16535(19) 0.19531(16) 0.27714(11) 0.0823(6) Uani 1 1 d . . . . .
N4 N 0.47168(17) 0.56956(16) 0.24184(9) 0.0752(5) Uani 1 1 d . . . . .
H4 H 0.464724 0.623260 0.231387 0.090 Uiso 1 1 calc R U . . .
N15 N 0.22277(17) 0.37061(16) 0.32699(9) 0.0745(5) Uani 1 1 d . . . . .
F13A F 0.7242(8) 0.2442(6) 0.1067(5) 0.236(5) Uani 0.7 1 d D . P B 1
N3 N 0.42322(17) 0.48346(16) 0.21688(9) 0.0744(5) Uani 1 1 d . . . . .
N22 N 0.35113(18) 0.68930(17) 0.28122(9) 0.0778(5) Uani 1 1 d . . . . .
H22 H 0.411613 0.691591 0.291745 0.093 Uiso 1 1 calc R U . . .
N11 N -0.02995(17) 0.35062(18) 0.25400(10) 0.0816(6) Uani 1 1 d . . . . .
N5 N 0.55909(18) 0.72103(17) 0.32387(9) 0.0797(5) Uani 1 1 d . . . . .
N16 N 0.27219(16) 0.45656(16) 0.35324(9) 0.0740(5) Uani 1 1 d . . . . .
F14A F 0.6540(6) 0.0835(4) 0.0986(4) 0.191(2) Uani 0.7 1 d D . P B 1
N10 N 0.13258(17) 0.40369(16) 0.20095(9) 0.0746(5) Uani 1 1 d . . . . .
N18 N 0.2622(2) 0.70568(19) 0.41229(10) 0.0872(6) Uani 1 1 d . . . . .
N9 N 0.21044(17) 0.45033(16) 0.17330(9) 0.0729(5) Uani 1 1 d . . . . .
F10A F 0.5961(6) 0.3669(8) 0.4308(3) 0.160(3) Uani 0.6 1 d D . P A 1
N17 N 0.37513(17) 0.60443(18) 0.41265(9) 0.0791(5) Uani 1 1 d . . . . .
N19 N 0.1681(2) 0.50113(18) 0.43277(11) 0.0877(6) Uani 1 1 d . . . . .
N21 N 0.27155(17) 0.64268(17) 0.30679(9) 0.0776(5) Uani 1 1 d . . . . .
F12A F 0.7084(4) 0.4159(6) 0.3740(3) 0.161(2) Uani 0.6 1 d D . P A 1
N23 N 0.4790(2) 0.75573(19) 0.19825(11) 0.0916(7) Uani 1 1 d . . . . .
N20 N 0.11043(18) 0.55896(19) 0.34383(11) 0.0860(6) Uani 1 1 d . . . . .
N12 N -0.00207(19) 0.2387(2) 0.33123(12) 0.0904(7) Uani 1 1 d . . . . .
N13 N 0.0100(2) 0.1783(2) 0.20586(13) 0.0971(7) Uani 1 1 d . . . . .
N26 N -0.1261(4) 0.5038(4) 0.0412(2) 0.1489(15) Uani 1 1 d . . . . .
C11 C 0.4538(2) 0.4182(2) 0.24644(11) 0.0774(6) Uani 1 1 d . . . . .
C6 C 0.2940(3) 0.2271(2) 0.15503(13) 0.0877(7) Uani 1 1 d . . . . .
C10 C 0.4083(2) 0.3194(2) 0.22606(11) 0.0788(6) Uani 1 1 d . . . . .
C29 C 0.4133(2) 0.5846(2) 0.08274(12) 0.0843(7) Uani 1 1 d . . . . .
N6 N 0.4908(3) 0.8744(3) 0.32445(17) 0.1302(13) Uani 1 1 d . . . . .
C18 C 0.6164(2) 0.8022(2) 0.35330(13) 0.0860(7) Uani 1 1 d . . . . .
C28 C 0.4847(2) 0.5308(2) 0.08337(12) 0.0844(7) Uani 1 1 d . . . . .
C34 C 0.1851(2) 0.5203(2) 0.14487(11) 0.0779(6) Uani 1 1 d . . . . .
C24 C 0.5159(2) 0.3911(3) 0.11244(13) 0.0905(8) Uani 1 1 d . . . . .
H24 H 0.497077 0.333345 0.130399 0.109 Uiso 1 1 calc R U . . .
C9 C 0.4304(3) 0.2378(2) 0.24447(14) 0.0936(8) Uani 1 1 d . . . . .
H9 H 0.477040 0.242451 0.274491 0.112 Uiso 1 1 calc R U . . .
C83 C 0.4005(3) 0.7860(2) 0.20243(13) 0.0932(8) Uani 1 1 d . . . . .
C33 C 0.2611(2) 0.5788(2) 0.11279(11) 0.0802(7) Uani 1 1 d . . . . .
C57 C 0.2775(2) 0.3105(2) 0.34064(12) 0.0799(7) Uani 1 1 d . . . . .
C30 C 0.4160(3) 0.6663(2) 0.05409(13) 0.0971(9) Uani 1 1 d . . . . .
H30 H 0.468900 0.694799 0.033822 0.116 Uiso 1 1 calc R U . . .
C19 C 0.5740(2) 0.8830(2) 0.35653(13) 0.0889(7) Uani 1 1 d . . . . .
C14 C 0.5953(2) 0.6473(2) 0.31960(12) 0.0815(7) Uani 1 1 d . . . . .
C56 C 0.2385(2) 0.2105(2) 0.31771(13) 0.0852(7) Uani 1 1 d . . . . .
C12 C 0.5241(2) 0.4661(2) 0.28953(11) 0.0820(7) Uani 1 1 d . . . . .
H12 H 0.557650 0.438671 0.315460 0.098 Uiso 1 1 calc R U . . .
C32 C 0.2608(3) 0.6611(2) 0.08537(13) 0.0933(8) Uani 1 1 d . . . . .
H32 H 0.208602 0.686286 0.086817 0.112 Uiso 1 1 calc R U . . .
C13 C 0.5332(2) 0.5619(2) 0.28570(11) 0.0791(6) Uani 1 1 d . . . . .
C27 C 0.5731(3) 0.5593(3) 0.05911(14) 0.1019(9) Uani 1 1 d . . . . .
H27 H 0.591431 0.617103 0.041173 0.122 Uiso 1 1 calc R U . . .
C96 C -0.1073(3) 0.4346(4) 0.03932(19) 0.1193(12) Uani 1 1 d . . . . .
C41 C -0.1115(2) 0.3079(2) 0.27933(13) 0.0889(7) Uani 1 1 d . . . . .
C51 C 0.0431(3) 0.1020(2) 0.20854(17) 0.1007(9) Uani 1 1 d . . . . .
C31 C 0.3397(3) 0.7048(3) 0.05593(14) 0.1057(10) Uani 1 1 d . . . . .
H31 H 0.341353 0.760285 0.037334 0.127 Uiso 1 1 calc R U . . .
C35 C 0.0896(2) 0.5177(2) 0.15280(12) 0.0844(7) Uani 1 1 d . . . . .
H35 H 0.054342 0.556854 0.137866 0.101 Uiso 1 1 calc R U . . .
C87 C 0.5529(3) 0.8074(3) 0.16922(15) 0.1095(11) Uani 1 1 d . . . . .
C59 C 0.3576(2) 0.4498(2) 0.38158(11) 0.0793(6) Uani 1 1 d . . . . .
C58 C 0.3614(2) 0.3566(2) 0.37477(12) 0.0852(7) Uani 1 1 d . . . . .
H58 H 0.410029 0.331525 0.390010 0.102 Uiso 1 1 calc R U . . .
C20 C 0.6184(3) 0.9628(3) 0.39136(16) 0.1082(10) Uani 1 1 d . . . . .
H20 H 0.674980 0.966683 0.415028 0.130 Uiso 1 1 calc R U . . .
C5 C 0.2307(2) 0.2373(2) 0.10644(13) 0.0886(7) Uani 1 1 d . . . . .
C21 C 0.5784(3) 1.0365(3) 0.39082(18) 0.1150(12) Uani 1 1 d . . . . .
H21 H 0.609167 1.091707 0.413369 0.138 Uiso 1 1 calc R U . . .
C1 C 0.1943(3) 0.3489(3) 0.04874(13) 0.0915(8) Uani 1 1 d . . . . .
H1 H 0.204365 0.412890 0.039883 0.110 Uiso 1 1 calc R U . . .
C36 C 0.0582(2) 0.4444(2) 0.18763(11) 0.0811(7) Uani 1 1 d . . . . .
C7 C 0.3118(3) 0.1426(2) 0.17237(16) 0.1004(9) Uani 1 1 d . . . . .
H7 H 0.277960 0.082925 0.154360 0.120 Uiso 1 1 calc R U . . .
C52 C 0.1214(3) 0.1073(2) 0.25277(15) 0.0947(8) Uani 1 1 d . . . . .
C37 C -0.0354(2) 0.4057(2) 0.21157(12) 0.0836(7) Uani 1 1 d . . . . .
C25 C 0.6050(3) 0.4171(3) 0.08763(16) 0.1062(10) Uani 1 1 d . . . . .
H25 H 0.644359 0.376917 0.088877 0.127 Uiso 1 1 calc R U . . .
C60 C 0.4211(2) 0.5360(2) 0.41223(12) 0.0823(7) Uani 1 1 d . . . . .
F16A F 0.5953(8) 0.1765(9) 0.0487(4) 0.290(5) Uani 0.7 1 d D . P B 1
C80 C 0.1909(2) 0.6549(2) 0.27699(12) 0.0859(7) Uani 1 1 d . . . . .
C61 C 0.5161(2) 0.5543(3) 0.43970(13) 0.0962(9) Uani 1 1 d . . . . .
H61 H 0.547744 0.507597 0.439489 0.115 Uiso 1 1 calc R U . . .
C15 C 0.6873(3) 0.6495(3) 0.34599(15) 0.0984(9) Uani 1 1 d . . . . .
H15 H 0.709419 0.596301 0.343579 0.118 Uiso 1 1 calc R U . . .
C8 C 0.3810(3) 0.1505(3) 0.21688(16) 0.1054(10) Uani 1 1 d . . . . .
H8 H 0.394689 0.095257 0.228585 0.126 Uiso 1 1 calc R U . . .
C55 C 0.2711(3) 0.1360(3) 0.33767(16) 0.1018(10) Uani 1 1 d . . . . .
H55 H 0.322359 0.147541 0.366083 0.122 Uiso 1 1 calc R U . . .
C42 C -0.0931(2) 0.2504(2) 0.32569(14) 0.0913(8) Uani 1 1 d . . . . .
C54 C 0.2244(4) 0.0436(3) 0.31360(19) 0.1157(12) Uani 1 1 d . . . . .
H54 H 0.242925 -0.008260 0.326828 0.139 Uiso 1 1 calc R U . . .
C64 C 0.4196(2) 0.6893(2) 0.44069(12) 0.0887(8) Uani 1 1 d . . . . .
C43 C -0.1617(3) 0.2133(3) 0.36296(15) 0.1004(9) Uani 1 1 d . . . . .
H43 H -0.224662 0.220967 0.358169 0.120 Uiso 1 1 calc R U . . .
C2 C 0.1280(3) 0.2753(3) 0.01473(16) 0.1080(10) Uani 1 1 d . . . . .
H2 H 0.094759 0.289675 -0.016734 0.130 Uiso 1 1 calc R U . . .
C38 C -0.1260(3) 0.4195(3) 0.19201(15) 0.1044(10) Uani 1 1 d . . . . .
H38 H -0.129372 0.458384 0.162814 0.125 Uiso 1 1 calc R U . . .
C79 C 0.0963(2) 0.6071(3) 0.29853(14) 0.0935(9) Uani 1 1 d . . . . .
C63 C 0.5157(3) 0.7107(3) 0.46872(14) 0.1038(10) Uani 1 1 d . . . . .
H63 H 0.546686 0.769829 0.487852 0.125 Uiso 1 1 calc R U . . .
C26 C 0.6332(3) 0.5024(3) 0.06157(16) 0.1117(11) Uani 1 1 d . . . . .
H26 H 0.692864 0.521541 0.045643 0.134 Uiso 1 1 calc R U . . .
C69 C 0.1958(3) 0.7545(3) 0.40946(15) 0.1016(9) Uani 1 1 d . . . . .
H69 H 0.131992 0.725384 0.391297 0.122 Uiso 1 1 calc R U . . .
C81 C 0.2234(3) 0.7127(2) 0.23336(13) 0.0928(8) Uani 1 1 d . . . . .
H81 H 0.183842 0.733564 0.207263 0.111 Uiso 1 1 calc R U . . .
C62 C 0.5628(3) 0.6421(3) 0.46718(14) 0.1022(10) Uani 1 1 d . . . . .
H62 H 0.627164 0.655310 0.484954 0.123 Uiso 1 1 calc R U . . .
C82 C 0.3247(3) 0.7323(2) 0.23685(12) 0.0852(7) Uani 1 1 d . . . . .
C53 C 0.1510(4) 0.0282(3) 0.27039(19) 0.1131(12) Uani 1 1 d . . . . .
H53 H 0.121603 -0.032900 0.253235 0.136 Uiso 1 1 calc R U . . .
C4 C 0.1638(3) 0.1605(3) 0.07422(17) 0.1096(10) Uani 1 1 d . . . . .
H4A H 0.154126 0.096790 0.083495 0.132 Uiso 1 1 calc R U . . .
N25 N 0.3691(6) 0.2094(7) 0.0084(4) 0.244(4) Uani 1 1 d . . . . .
C65 C 0.3544(3) 0.7489(2) 0.43911(13) 0.0918(8) Uani 1 1 d . . . . .
C17 C 0.7096(3) 0.8090(3) 0.37924(16) 0.1013(9) Uani 1 1 d . . . . .
H17 H 0.748191 0.865598 0.399022 0.122 Uiso 1 1 calc R U . . .
C3 C 0.1118(3) 0.1810(3) 0.02799(18) 0.1172(12) Uani 1 1 d . . . . .
H3 H 0.066108 0.130813 0.006015 0.141 Uiso 1 1 calc R U . . .
C44 C -0.1370(3) 0.1663(3) 0.40613(17) 0.1081(10) Uani 1 1 d . . . . .
H44 H -0.182618 0.141473 0.431138 0.130 Uiso 1 1 calc R U . . .
C40 C -0.2031(3) 0.3193(3) 0.26093(18) 0.1109(11) Uani 1 1 d . . . . .
H40 H -0.259735 0.289703 0.278332 0.133 Uiso 1 1 calc R U . . .
C74 C 0.0655(3) 0.4723(3) 0.42083(16) 0.0980(9) Uani 1 1 d . . . . .
C70 C 0.2054(3) 0.4709(3) 0.47798(15) 0.1036(10) Uani 1 1 d . . . . .
H70 H 0.274612 0.491504 0.486930 0.124 Uiso 1 1 calc R U . . .
C50 C 0.0038(4) 0.0235(3) 0.1705(2) 0.1243(14) Uani 1 1 d . . . . .
H50 H 0.025675 -0.030073 0.173195 0.149 Uiso 1 1 calc R U . . .
C75 C 0.0329(2) 0.5120(3) 0.37209(16) 0.0979(10) Uani 1 1 d . . . . .
C16 C 0.7451(3) 0.7325(3) 0.37584(17) 0.1091(11) Uani 1 1 d . . . . .
H16 H 0.807534 0.736535 0.393484 0.131 Uiso 1 1 calc R U . . .
C39 C -0.2091(3) 0.3740(4) 0.21721(17) 0.1178(13) Uani 1 1 d . . . . .
H39 H -0.270520 0.380533 0.204391 0.141 Uiso 1 1 calc R U . . .
C84 C 0.3891(4) 0.8671(3) 0.17628(17) 0.1169(12) Uani 1 1 d . . . . .
H84 H 0.332434 0.885287 0.178461 0.140 Uiso 1 1 calc R U . . .
C49 C -0.0671(4) 0.0268(3) 0.1293(2) 0.1347(15) Uani 1 1 d . . . . .
H49 H -0.091390 -0.023514 0.102899 0.162 Uiso 1 1 calc R U . . .
C22 C 0.4941(4) 1.0292(3) 0.3576(2) 0.1266(14) Uani 1 1 d . . . . .
H22A H 0.465669 1.078431 0.356517 0.152 Uiso 1 1 calc R U . . .
C66 C 0.3834(4) 0.8415(3) 0.46378(16) 0.1148(12) Uani 1 1 d . . . . .
H66 H 0.447269 0.869443 0.482114 0.138 Uiso 1 1 calc R U . . .
C95 C -0.0850(4) 0.3461(4) 0.0393(2) 0.1474(18) Uani 1 1 d . . . . .
H95A H -0.055831 0.339345 0.006692 0.221 Uiso 1 1 calc R U . . .
H95B H -0.145681 0.292580 0.040639 0.221 Uiso 1 1 calc R U . . .
H95C H -0.038513 0.346676 0.070405 0.221 Uiso 1 1 calc R U . . .
C47 C -0.0611(3) 0.1771(3) 0.16653(18) 0.1159(12) Uani 1 1 d . . . . .
H47 H -0.085144 0.229414 0.165565 0.139 Uiso 1 1 calc R U . . .
C48 C -0.1022(4) 0.1037(3) 0.1268(2) 0.1296(15) Uani 1 1 d . . . . .
H48 H -0.151448 0.106566 0.099586 0.156 Uiso 1 1 calc R U . . .
C46 C 0.0207(3) 0.1935(3) 0.37437(17) 0.1058(10) Uani 1 1 d . . . . .
H46 H 0.084116 0.186839 0.379214 0.127 Uiso 1 1 calc R U . . .
C85 C 0.4653(5) 0.9188(3) 0.1473(2) 0.1447(19) Uani 1 1 d . . . . .
H85 H 0.461279 0.973655 0.129720 0.174 Uiso 1 1 calc R U . . .
C67 C 0.3147(4) 0.8908(3) 0.46024(19) 0.1287(15) Uani 1 1 d . . . . .
H67 H 0.332057 0.952927 0.476134 0.154 Uiso 1 1 calc R U . . .
C94 C 0.3625(6) 0.1295(8) 0.0141(4) 0.186(3) Uani 1 1 d . . . . .
C73 C 0.0022(3) 0.4104(3) 0.4543(2) 0.1204(14) Uani 1 1 d . . . . .
H73 H -0.067126 0.390938 0.446162 0.144 Uiso 1 1 calc R U . . .
C77 C -0.0775(3) 0.5616(4) 0.3080(2) 0.1341(17) Uani 1 1 d . . . . .
H77 H -0.141508 0.562127 0.295693 0.161 Uiso 1 1 calc R U . . .
C78 C 0.0027(3) 0.6100(4) 0.27993(18) 0.1159(12) Uani 1 1 d . . . . .
H78 H -0.006617 0.643691 0.249243 0.139 Uiso 1 1 calc R U . . .
C68 C 0.2204(4) 0.8478(3) 0.43314(18) 0.1193(13) Uani 1 1 d . . . . .
H68 H 0.173718 0.880384 0.430625 0.143 Uiso 1 1 calc R U . . .
C86 C 0.5476(5) 0.8893(4) 0.1442(2) 0.1397(17) Uani 1 1 d . . . . .
H86 H 0.599708 0.924897 0.125155 0.168 Uiso 1 1 calc R U . . .
C23 C 0.4530(4) 0.9460(4) 0.3258(2) 0.154(2) Uani 1 1 d . . . . .
H23 H 0.394160 0.939322 0.303350 0.185 Uiso 1 1 calc R U . . .
C72 C 0.0455(4) 0.3781(3) 0.5006(2) 0.1330(16) Uani 1 1 d . . . . .
H72 H 0.005337 0.335111 0.522946 0.160 Uiso 1 1 calc R U . . .
C45 C -0.0448(3) 0.1556(3) 0.41250(17) 0.1098(11) Uani 1 1 d . . . . .
H45 H -0.026185 0.123602 0.441880 0.132 Uiso 1 1 calc R U . . .
C76 C -0.0636(3) 0.5127(4) 0.3536(2) 0.1254(15) Uani 1 1 d . . . . .
H76 H -0.117828 0.480407 0.372142 0.151 Uiso 1 1 calc R U . . .
C71 C 0.1451(4) 0.4099(3) 0.51207(19) 0.1255(14) Uani 1 1 d . . . . .
H71 H 0.174136 0.390712 0.543440 0.151 Uiso 1 1 calc R U . . .
B3 B 0.6549(3) 0.3381(3) 0.40226(16) 0.0952(10) Uani 1 1 d D . . . .
C92A C 0.7768(9) 0.7231(13) 0.2067(6) 0.182(5) Uani 0.3 1 d DG U P C 1
H92A H 0.808264 0.701853 0.236448 0.219 Uiso 0.3 1 calc R U P C 1
C91A C 0.8202(8) 0.7386(14) 0.1582(8) 0.180(5) Uani 0.3 1 d DG U P C 1
H91A H 0.880743 0.727706 0.155554 0.216 Uiso 0.3 1 calc R U P C 1
C90A C 0.7732(10) 0.7705(15) 0.1138(6) 0.170(6) Uani 0.3 1 d DG U P C 1
H90A H 0.802262 0.780821 0.081365 0.204 Uiso 0.3 1 calc R U P C 1
C89A C 0.6828(8) 0.7868(11) 0.1178(3) 0.164(7) Uani 0.3 1 d DG U P C 1
H89A H 0.651301 0.808083 0.088068 0.197 Uiso 0.3 1 calc R U P C 1
C88 C 0.6393(3) 0.7713(3) 0.16627(18) 0.1143(11) Uani 1 1 d DG . . . .
N24A N 0.6864(7) 0.7395(10) 0.2107(3) 0.177(6) Uani 0.3 1 d DG U P C 1
B1 B 0.1997(4) 0.0944(4) 0.4796(2) 0.1121(13) Uani 1 1 d . . . . .
C93 C 0.3566(8) 0.0314(6) 0.0223(4) 0.229(4) Uani 1 1 d . . . . .
H93A H 0.310585 -0.009921 -0.005991 0.343 Uiso 1 1 calc R U . . .
H93B H 0.333407 0.012810 0.056954 0.343 Uiso 1 1 calc R U . . .
H93C H 0.421781 0.025057 0.021340 0.343 Uiso 1 1 calc R U . . .
B4 B 0.6383(5) 0.1704(5) 0.1009(3) 0.1344(18) Uani 1 1 d D . . . .
N28A N 0.0045(11) 0.8038(10) 0.3393(7) 0.265(5) Uani 0.7 1 d D U P D 1
C100 C -0.0256(12) 0.8667(11) 0.3383(8) 0.236(5) Uani 0.7 1 d D U P D 1
C99A C -0.0410(9) 0.9487(10) 0.3644(7) 0.238(5) Uani 0.7 1 d D U P D 1
H99A H -0.060557 0.987579 0.337262 0.356 Uiso 0.7 1 calc R U P D 1
H99B H 0.020164 0.986914 0.385368 0.356 Uiso 0.7 1 calc R U P D 1
H99C H -0.092872 0.926216 0.387940 0.356 Uiso 0.7 1 calc R U P D 1
N27B N 0.7937(14) 0.9830(13) 0.2654(7) 0.277(8) Uani 0.7 1 d D U P E 1
C98B C 0.7398(12) 1.0249(10) 0.2559(7) 0.191(5) Uani 0.7 1 d D U P E 1
C97B C 0.6617(12) 1.0666(12) 0.2434(6) 0.276(8) Uani 0.7 1 d D U P E 1
H97A H 0.619830 1.034117 0.211312 0.414 Uiso 0.7 1 calc R U P E 1
H97B H 0.691095 1.134215 0.237186 0.414 Uiso 0.7 1 calc R U P E 1
H97C H 0.622050 1.059196 0.273300 0.414 Uiso 0.7 1 calc R U P E 1
N27A N 0.925(3) 0.835(2) 0.2774(16) 0.266(13) Uani 0.3 1 d D U P F 2
C98A C 0.881(3) 0.887(3) 0.2802(18) 0.245(14) Uani 0.3 1 d D U P F 2
C97A C 0.861(3) 0.979(3) 0.2894(17) 0.239(15) Uani 0.3 1 d D U P F 2
H97D H 0.831670 0.996237 0.256071 0.359 Uiso 0.3 1 calc R U P F 2
H97E H 0.923066 1.028914 0.301389 0.359 Uiso 0.3 1 calc R U P F 2
H97F H 0.815815 0.970967 0.316636 0.359 Uiso 0.3 1 calc R U P F 2
F13B F 0.6830(12) 0.1368(12) 0.1474(7) 0.204(6) Uani 0.3 1 d D U P B 2
F11B F 0.6453(10) 0.3085(11) 0.3506(3) 0.156(5) Uani 0.4 1 d D U P A 2
F10B F 0.5591(6) 0.2731(10) 0.4116(6) 0.177(3) Uani 0.4 1 d D U P A 2
F12B F 0.6468(13) 0.4195(8) 0.4134(7) 0.199(5) Uani 0.4 1 d D U P A 2
F16B F 0.7011(13) 0.2385(11) 0.0791(7) 0.165(7) Uani 0.3 1 d D U P B 2
F14B F 0.5904(15) 0.1008(13) 0.0677(8) 0.212(6) Uani 0.3 1 d D U P B 2
F5A F 0.1646(7) 0.9002(7) 0.1457(4) 0.212(5) Uani 0.7 1 d . . P G 1
F6A F 0.0307(4) 0.8763(4) 0.08538(16) 0.224(2) Uani 1 1 d D . . . .
F8A F 0.0671(9) 0.7506(8) 0.1194(6) 0.249(5) Uani 0.7 1 d D . P G 1
F7A F 0.1601(8) 0.8317(7) 0.0635(4) 0.241(4) Uani 0.7 1 d D . P G 1
B2A B 0.1017(6) 0.8443(6) 0.1050(4) 0.164(3) Uani 1 1 d . . . . .
C99B C -0.0111(14) 0.7735(17) 0.3902(11) 0.161(6) Uani 0.3 1 d D U P H 2
H99D H -0.034866 0.748226 0.353606 0.241 Uiso 0.3 1 calc R U P H 2
H99E H -0.053546 0.733907 0.414801 0.241 Uiso 0.3 1 calc R U P H 2
H99F H 0.056365 0.773314 0.398982 0.241 Uiso 0.3 1 calc R U P H 2
C1A C -0.013(2) 0.8504(19) 0.3941(13) 0.193(7) Uani 0.3 1 d D U P H 2
N28B N -0.045(2) 0.882(2) 0.4444(13) 0.285(11) Uani 0.3 1 d D U P H 2
F7B F 0.0615(12) 0.8182(11) 0.1650(6) 0.173(4) Uani 0.3 1 d D U P G 2
F6B F 0.1810(11) 0.9172(13) 0.1128(8) 0.193(7) Uani 0.3 1 d D U P G 2
F8B F 0.0898(17) 0.7608(12) 0.0870(8) 0.172(7) Uani 0.3 1 d D U P G 2
N24B N 0.6372(5) 0.6898(5) 0.1925(3) 0.144(2) Uani 0.7 1 d D U P C 2
C92B C 0.7120(6) 0.6505(7) 0.1899(3) 0.145(2) Uani 0.7 1 d D U P C 2
H92B H 0.706638 0.593478 0.207755 0.175 Uiso 0.7 1 calc R U P C 2
C90B C 0.7906(8) 0.7640(10) 0.1337(5) 0.167(3) Uani 0.7 1 d D U P C 2
H90B H 0.840790 0.788220 0.111137 0.201 Uiso 0.7 1 calc R U P C 2
C89B C 0.7190(7) 0.8069(7) 0.1348(4) 0.157(3) Uani 0.7 1 d D U P C 2
H89B H 0.722941 0.860860 0.114313 0.189 Uiso 0.7 1 calc R U P C 2
C91B C 0.7926(6) 0.6885(7) 0.1634(4) 0.144(2) Uani 0.7 1 d D U P C 2
H91B H 0.845995 0.664281 0.165549 0.173 Uiso 0.7 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0000 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0089 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2722 0.6595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0022 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe0A N7 79.96(10) . . ?
N8 Fe0A N1 98.31(10) . . ?
N8 Fe0A N3 101.50(10) . . ?
N8 Fe0A N9 79.85(10) . . ?
N7 Fe0A N9 159.79(9) . . ?
N1 Fe0A N7 93.96(10) . . ?
N1 Fe0A N9 88.16(10) . . ?
N2 Fe0A N8 173.72(9) . . ?
N2 Fe0A N7 93.91(10) . . ?
N2 Fe0A N1 80.64(11) . . ?
N2 Fe0A N3 79.55(10) . . ?
N2 Fe0A N9 106.25(9) . . ?
N3 Fe0A N7 88.52(10) . . ?
N3 Fe0A N1 160.16(10) . . ?
N3 Fe0A N9 96.27(9) . . ?
N18 Fe0B N16 159.64(11) . . ?
N17 Fe0B N16 80.28(10) . . ?
N17 Fe0B N18 79.37(11) . . ?
N17 Fe0B N19 97.57(11) . . ?
N17 Fe0B N21 101.66(10) . . ?
N19 Fe0B N16 87.77(10) . . ?
N19 Fe0B N18 94.32(10) . . ?
N19 Fe0B N21 160.76(11) . . ?
N21 Fe0B N16 95.87(9) . . ?
N21 Fe0B N18 88.80(10) . . ?
N20 Fe0B N16 105.30(10) . . ?
N20 Fe0B N18 95.02(11) . . ?
N20 Fe0B N17 174.13(10) . . ?
N20 Fe0B N19 81.02(12) . . ?
N20 Fe0B N21 79.80(11) . . ?
N14 Fe0C N15 77.11(10) . . ?
N14 Fe0C N10 120.83(9) . . ?
N14 Fe0C N12 88.45(9) . . ?
N14 Fe0C N13 72.44(11) . . ?
N15 Fe0C N10 102.09(9) . . ?
N15 Fe0C N12 91.12(10) . . ?
N15 Fe0C N13 149.44(9) . . ?
N11 Fe0C N14 151.14(10) . . ?
N11 Fe0C N15 123.85(9) . . ?
N11 Fe0C N10 77.18(9) . . ?
N11 Fe0C N12 72.88(10) . . ?
N11 Fe0C N13 85.66(10) . . ?
N10 Fe0C N12 149.75(9) . . ?
N10 Fe0C N13 91.40(10) . . ?
N12 Fe0C N13 90.61(11) . . ?
C29 N8 Fe0A 119.8(2) . . ?
C29 N8 C33 120.0(2) . . ?
C33 N8 Fe0A 120.13(19) . . ?
C28 N7 Fe0A 114.22(19) . . ?
C24 N7 Fe0A 127.6(2) . . ?
C24 N7 C28 118.0(3) . . ?
C5 N1 Fe0A 114.4(2) . . ?
C1 N1 Fe0A 126.7(2) . . ?
C1 N1 C5 118.8(3) . . ?
C6 N2 Fe0A 118.6(2) . . ?
C6 N2 C10 121.1(2) . . ?
C10 N2 Fe0A 119.14(19) . . ?
C56 N14 Fe0C 116.57(19) . . ?
C56 N14 C52 121.1(3) . . ?
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 140.18(17) . . ?
N16 N15 C57 106.6(2) . . ?
C57 N15 Fe0C 112.82(19) . . ?
N4 N3 Fe0A 139.29(18) . . ?
N4 N3 C11 105.8(2) . . ?
C11 N3 Fe0A 114.62(19) . . ?
N21 N22 H22 124.2 . . ?
N21 N22 C82 111.6(2) . . ?
C82 N22 H22 124.2 . . ?
C41 N11 Fe0C 120.7(2) . . ?
C37 N11 Fe0C 117.01(19) . . ?
C37 N11 C41 120.5(3) . . ?
C14 N5 C18 118.5(3) . . ?
N15 N16 Fe0B 137.95(17) . . ?
N15 N16 C59 108.1(2) . . ?
C59 N16 Fe0B 112.07(19) . . ?
N9 N10 Fe0C 140.09(17) . . ?
N9 N10 C36 106.9(2) . . ?
C36 N10 Fe0C 112.11(18) . . ?
C69 N18 Fe0B 126.6(2) . . ?
C69 N18 C65 118.4(3) . . ?
C65 N18 Fe0B 114.8(2) . . ?
N10 N9 Fe0A 138.10(16) . . ?
N10 N9 C34 107.7(2) . . ?
C34 N9 Fe0A 112.40(18) . . ?
C60 N17 Fe0B 119.4(2) . . ?
C64 N17 Fe0B 119.9(2) . . ?
C64 N17 C60 120.6(3) . . ?
C74 N19 Fe0B 113.9(2) . . ?
C70 N19 Fe0B 127.6(2) . . ?
C70 N19 C74 118.3(3) . . ?
N22 N21 Fe0B 138.61(18) . . ?
N22 N21 C80 105.9(2) . . ?
C80 N21 Fe0B 115.2(2) . . ?
C83 N23 C87 118.9(3) . . ?
C79 N20 Fe0B 119.3(2) . . ?
C75 N20 Fe0B 118.4(3) . . ?
C75 N20 C79 121.4(3) . . ?
C42 N12 Fe0C 115.1(2) . . ?
C46 N12 Fe0C 127.2(2) . . ?
C46 N12 C42 117.6(3) . . ?
C51 N13 Fe0C 114.4(2) . . ?
C47 N13 Fe0C 127.1(2) . . ?
C47 N13 C51 118.1(3) . . ?
N3 C11 C10 114.3(3) . . ?
N3 C11 C12 109.8(2) . . ?
C12 C11 C10 135.9(3) . . ?
N2 C6 C5 112.0(3) . . ?
N2 C6 C7 120.5(3) . . ?
C7 C6 C5 127.4(3) . . ?
N2 C10 C11 111.3(2) . . ?
N2 C10 C9 120.8(3) . . ?
C9 C10 C11 127.8(3) . . ?
N8 C29 C28 112.1(3) . . ?
N8 C29 C30 120.9(3) . . ?
C30 C29 C28 127.0(3) . . ?
C23 N6 C19 118.0(3) . . ?
N5 C18 C19 116.9(3) . . ?
N5 C18 C17 121.2(3) . . ?
C17 C18 C19 121.9(3) . . ?
N7 C28 C29 113.6(2) . . ?
N7 C28 C27 121.3(3) . . ?
C27 C28 C29 125.1(3) . . ?
N9 C34 C33 115.3(2) . . ?
N9 C34 C35 110.5(3) . . ?
C35 C34 C33 134.1(3) . . ?
N7 C24 H24 119.0 . . ?
N7 C24 C25 122.0(3) . . ?
C25 C24 H24 119.0 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 H9 121.0 . . ?
N23 C83 C82 117.8(3) . . ?
N23 C83 C84 122.9(4) . . ?
C84 C83 C82 119.3(4) . . ?
N8 C33 C34 110.9(2) . . ?
N8 C33 C32 121.4(3) . . ?
C32 C33 C34 127.7(3) . . ?
N15 C57 C56 117.6(3) . . ?
C58 C57 N15 111.6(3) . . ?
C58 C57 C56 130.8(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30 120.3 . . ?
N6 C19 C18 117.0(3) . . ?
N6 C19 C20 121.0(3) . . ?
C20 C19 C18 122.0(3) . . ?
N5 C14 C13 117.3(3) . . ?
N5 C14 C15 122.5(3) . . ?
C15 C14 C13 120.1(3) . . ?
N14 C56 C57 114.4(2) . . ?
N14 C56 C55 122.0(3) . . ?
C55 C56 C57 123.6(3) . . ?
C11 C12 H12 127.3 . . ?
C13 C12 C11 105.4(2) . . ?
C13 C12 H12 127.3 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 H32 120.8 . . ?
N4 C13 C14 121.4(3) . . ?
N4 C13 C12 107.6(3) . . ?
C12 C13 C14 131.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
N26 C96 C95 177.4(6) . . ?
N11 C41 C42 114.1(3) . . ?
N11 C41 C40 120.0(3) . . ?
C40 C41 C42 125.9(3) . . ?
N13 C51 C52 115.7(3) . . ?
N13 C51 C50 120.8(4) . . ?
C50 C51 C52 123.4(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C34 C35 H35 127.8 . . ?
C36 C35 C34 104.4(2) . . ?
C36 C35 H35 127.8 . . ?
N23 C87 C86 120.9(5) . . ?
N23 C87 C88 116.9(3) . . ?
C86 C87 C88 122.2(4) . . ?
N16 C59 C58 109.7(3) . . ?
N16 C59 C60 116.1(2) . . ?
C58 C59 C60 134.1(3) . . ?
C57 C58 C59 103.9(2) . . ?
C57 C58 H58 128.1 . . ?
C59 C58 H58 128.1 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 H20 120.4 . . ?
N1 C5 C6 113.6(3) . . ?
N1 C5 C4 121.6(3) . . ?
C4 C5 C6 124.8(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(3) . . ?
C2 C1 H1 118.9 . . ?
N10 C36 C37 118.0(3) . . ?
C35 C36 N10 110.5(3) . . ?
C35 C36 C37 131.6(3) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
N14 C52 C51 114.9(3) . . ?
N14 C52 C53 120.3(4) . . ?
C53 C52 C51 124.9(3) . . ?
N11 C37 C36 114.0(2) . . ?
N11 C37 C38 121.2(3) . . ?
C38 C37 C36 124.7(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.4 . . ?
N17 C60 C59 110.8(2) . . ?
N17 C60 C61 120.1(3) . . ?
C61 C60 C59 129.1(3) . . ?
N21 C80 C79 113.6(3) . . ?
N21 C80 C81 109.2(3) . . ?
C81 C80 C79 137.2(3) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.3(3) . . ?
C62 C61 H61 120.3 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C56 C55 H55 121.2 . . ?
C56 C55 C54 117.6(4) . . ?
C54 C55 H55 121.2 . . ?
N12 C42 C41 115.2(3) . . ?
N12 C42 C43 121.0(3) . . ?
C43 C42 C41 123.7(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 C55 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
N17 C64 C63 121.0(3) . . ?
N17 C64 C65 111.7(3) . . ?
C63 C64 C65 127.3(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.4 . . ?
C37 C38 H38 121.1 . . ?
C39 C38 C37 117.9(4) . . ?
C39 C38 H38 121.1 . . ?
N20 C79 C80 111.1(3) . . ?
N20 C79 C78 120.9(4) . . ?
C78 C79 C80 128.0(4) . . ?
C64 C63 H63 120.9 . . ?
C62 C63 C64 118.2(3) . . ?
C62 C63 H63 120.9 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N18 C69 H69 119.2 . . ?
N18 C69 C68 121.6(4) . . ?
C68 C69 H69 119.2 . . ?
C80 C81 H81 127.0 . . ?
C82 C81 C80 106.1(3) . . ?
C82 C81 H81 127.0 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.7(3) . . ?
C63 C62 H62 119.6 . . ?
N22 C82 C83 120.4(3) . . ?
N22 C82 C81 107.2(3) . . ?
C81 C82 C83 132.3(3) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.4(4) . . ?
C54 C53 H53 120.8 . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4A 120.7 . . ?
N18 C65 C64 114.0(3) . . ?
N18 C65 C66 122.7(4) . . ?
C66 C65 C64 123.3(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.5(4) . . ?
C39 C40 H40 120.3 . . ?
N19 C74 C75 113.8(3) . . ?
N19 C74 C73 120.9(4) . . ?
C73 C74 C75 125.3(4) . . ?
N19 C70 H70 118.9 . . ?
N19 C70 C71 122.3(4) . . ?
C71 C70 H70 118.9 . . ?
C51 C50 H50 120.4 . . ?
C49 C50 C51 119.1(4) . . ?
C49 C50 H50 120.4 . . ?
N20 C75 C74 112.3(3) . . ?
N20 C75 C76 118.9(4) . . ?
C76 C75 C74 128.7(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.3 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C83 C84 H84 121.4 . . ?
C85 C84 C83 117.2(5) . . ?
C85 C84 H84 121.4 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.3(4) . . ?
C48 C49 H49 119.8 . . ?
C21 C22 H22A 121.7 . . ?
C21 C22 C23 116.7(4) . . ?
C23 C22 H22A 121.7 . . ?
C65 C66 H66 120.9 . . ?
C67 C66 C65 118.1(4) . . ?
C67 C66 H66 120.9 . . ?
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(4) . . ?
C48 C47 H47 117.7 . . ?
C49 C48 C47 116.8(4) . . ?
C49 C48 H48 121.6 . . ?
C47 C48 H48 121.6 . . ?
N12 C46 H46 118.3 . . ?
N12 C46 C45 123.4(3) . . ?
C45 C46 H46 118.3 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0(4) . . ?
C86 C85 H85 120.0 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.9(4) . . ?
C68 C67 H67 120.1 . . ?
N25 C94 C93 178.5(13) . . ?
C74 C73 H73 120.8 . . ?
C74 C73 C72 118.5(4) . . ?
C72 C73 H73 120.8 . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.8(4) . . ?
C79 C78 C77 118.4(4) . . ?
C79 C78 H78 120.8 . . ?
C77 C78 H78 120.8 . . ?
C69 C68 H68 120.4 . . ?
C67 C68 C69 119.2(4) . . ?
C67 C68 H68 120.4 . . ?
C87 C86 C85 120.1(5) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
N6 C23 C22 124.7(4) . . ?
N6 C23 H23 117.6 . . ?
C22 C23 H23 117.6 . . ?
C73 C72 H72 120.4 . . ?
C71 C72 C73 119.2(4) . . ?
C71 C72 H72 120.4 . . ?
C44 C45 C46 118.6(4) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.6(4) . . ?
C77 C76 H76 120.2 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.7(5) . . ?
C72 C71 H71 119.6 . . ?
F9 B3 F12A 107.9(4) . . ?
F9 B3 F10B 104.9(5) . . ?
F11A B3 F9 113.0(5) . . ?
F11A B3 F12A 102.7(6) . . ?
F10A B3 F9 111.1(4) . . ?
F10A B3 F11A 113.4(7) . . ?
F10A B3 F12A 108.1(6) . . ?
F11B B3 F9 114.2(5) . . ?
F11B B3 F10B 93.5(8) . . ?
F12B B3 F9 117.6(6) . . ?
F12B B3 F11B 118.9(9) . . ?
F12B B3 F10B 102.2(9) . . ?
C91A C92A H92A 120.0 . . ?
C91A C92A N24A 120.0 . . ?
N24A C92A H92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C90A C91A C92A 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 115.3(5) . . ?
C89A C88 N24A 120.0 . . ?
N24A C88 C87 123.8(5) . . ?
N24B C88 C87 117.5(4) . . ?
N24B C88 C89B 115.2(6) . . ?
C89B C88 C87 127.0(6) . . ?
C88 N24A C92A 120.0 . . ?
F2 B1 F1 108.9(4) . . ?
F4 B1 F2 109.5(4) . . ?
F4 B1 F1 104.5(4) . . ?
F3 B1 F2 111.3(4) . . ?
F3 B1 F4 114.9(5) . . ?
F3 B1 F1 107.3(5) . . ?
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 112.4(9) . . ?
F15A B4 F14A 119.9(6) . . ?
F15A B4 F16A 102.7(8) . . ?
F15A B4 F13B 88.0(10) . . ?
F13A B4 F14A 111.9(8) . . ?
F13A B4 F16A 104.8(8) . . ?
F14A B4 F16A 103.0(8) . . ?
F16B B4 F15A 124.2(11) . . ?
F16B B4 F13B 112.5(12) . . ?
F14B B4 F15A 105.9(12) . . ?
F14B B4 F13B 110.8(11) . . ?
F14B B4 F16B 112.8(13) . . ?
N28A C100 C99A 151(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 173(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 159(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 F8A 110.5(10) . . ?
F5A B2A F7A 108.0(9) . . ?
F6A B2A F5A 114.8(5) . . ?
F6A B2A F8A 112.9(9) . . ?
F6A B2A F7A 111.0(8) . . ?
F6A B2A F7B 96.7(7) . . ?
F8A B2A F7A 98.2(7) . . ?
F6B B2A F6A 106.7(12) . . ?
F6B B2A F7B 106.6(10) . . ?
F8B B2A F6A 112.3(11) . . ?
F8B B2A F7B 99.3(14) . . ?
F8B B2A F6B 129.7(15) . . ?
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 119(3) . . ?
C88 N24B C92B 120.7(5) . . ?
N24B C92B H92B 117.8 . . ?
C91B C92B N24B 124.3(7) . . ?
C91B C92B H92B 117.8 . . ?
C89B C90B H90B 118.3 . . ?
C91B C90B H90B 118.3 . . ?
C91B C90B C89B 123.3(8) . . ?
C88 C89B H89B 119.5 . . ?
C90B C89B C88 121.0(8) . . ?
C90B C89B H89B 119.5 . . ?
C92B C91B H91B 122.6 . . ?
C90B C91B C92B 114.9(8) . . ?
C90B C91B H91B 122.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe0A N8 1.910(2) . ?
Fe0A N7 2.009(2) . ?
Fe0A N1 1.985(3) . ?
Fe0A N2 1.908(2) . ?
Fe0A N3 1.979(2) . ?
Fe0A N9 2.021(2) . ?
Fe0B N16 2.011(2) . ?
Fe0B N18 2.005(3) . ?
Fe0B N17 1.914(2) . ?
Fe0B N19 1.979(3) . ?
Fe0B N21 1.979(2) . ?
Fe0B N20 1.897(3) . ?
Fe0C N14 2.127(2) . ?
Fe0C N15 2.151(3) . ?
Fe0C N11 2.117(2) . ?
Fe0C N10 2.156(2) . ?
Fe0C N12 2.270(3) . ?
Fe0C N13 2.304(3) . ?
F2 B1 1.360(5) . ?
F4 B1 1.353(6) . ?
F9 B3 1.346(4) . ?
F1 B1 1.386(6) . ?
N8 C29 1.341(4) . ?
N8 C33 1.346(4) . ?
F3 B1 1.320(6) . ?
N7 C28 1.369(4) . ?
N7 C24 1.346(4) . ?
F11A B3 1.322(7) . ?
F15A B4 1.276(8) . ?
N1 C5 1.358(4) . ?
N1 C1 1.342(4) . ?
N2 C6 1.343(4) . ?
N2 C10 1.348(4) . ?
N14 C56 1.329(4) . ?
N14 C52 1.338(4) . ?
N4 H4 0.8600 . ?
N4 N3 1.331(3) . ?
N4 C13 1.351(4) . ?
N15 N16 1.344(3) . ?
N15 C57 1.370(3) . ?
F13A B4 1.332(10) . ?
N3 C11 1.359(3) . ?
N22 H22 0.8600 . ?
N22 N21 1.338(3) . ?
N22 C82 1.350(4) . ?
N11 C41 1.343(4) . ?
N11 C37 1.340(4) . ?
N5 C18 1.354(4) . ?
N5 C14 1.341(4) . ?
N16 C59 1.369(4) . ?
F14A B4 1.357(8) . ?
N10 N9 1.351(3) . ?
N10 C36 1.383(3) . ?
N18 C69 1.350(4) . ?
N18 C65 1.352(4) . ?
N9 C34 1.367(3) . ?
F10A B3 1.307(5) . ?
N17 C60 1.358(4) . ?
N17 C64 1.341(4) . ?
N19 C74 1.375(5) . ?
N19 C70 1.330(5) . ?
N21 C80 1.358(4) . ?
F12A B3 1.386(6) . ?
N23 C83 1.335(5) . ?
N23 C87 1.353(5) . ?
N20 C79 1.361(4) . ?
N20 C75 1.358(4) . ?
N12 C42 1.349(4) . ?
N12 C46 1.328(4) . ?
N13 C51 1.341(4) . ?
N13 C47 1.324(5) . ?
N26 C96 1.127(6) . ?
C11 C10 1.437(4) . ?
C11 C12 1.391(4) . ?
C6 C5 1.464(5) . ?
C6 C7 1.400(4) . ?
C10 C9 1.394(4) . ?
C29 C28 1.466(5) . ?
C29 C30 1.385(4) . ?
N6 C19 1.323(5) . ?
N6 C23 1.321(5) . ?
C18 C19 1.492(5) . ?
C18 C17 1.380(5) . ?
C28 C27 1.386(4) . ?
C34 C33 1.453(4) . ?
C34 C35 1.375(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.402(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.374(5) . ?
C83 C82 1.466(5) . ?
C83 C84 1.402(5) . ?
C33 C32 1.386(4) . ?
C57 C56 1.468(4) . ?
C57 C58 1.359(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(5) . ?
C19 C20 1.374(5) . ?
C14 C13 1.466(4) . ?
C14 C15 1.389(5) . ?
C56 C55 1.389(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.378(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.366(6) . ?
C96 C95 1.425(7) . ?
C41 C42 1.479(5) . ?
C41 C40 1.394(5) . ?
C51 C52 1.460(6) . ?
C51 C50 1.402(5) . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.368(4) . ?
C87 C86 1.371(6) . ?
C87 C88 1.489(6) . ?
C59 C58 1.387(4) . ?
C59 C60 1.440(4) . ?
C58 H58 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.367(6) . ?
C5 C4 1.389(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.353(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(5) . ?
C36 C37 1.453(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(6) . ?
C52 C53 1.408(5) . ?
C37 C38 1.403(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(6) . ?
C60 C61 1.387(4) . ?
F16A B4 1.388(9) . ?
C80 C79 1.454(5) . ?
C80 C81 1.399(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.372(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(5) . ?
C8 H8 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.392(6) . ?
C42 C43 1.392(5) . ?
C54 H54 0.9300 . ?
C54 C53 1.377(6) . ?
C64 C63 1.400(5) . ?
C64 C65 1.458(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.353(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.367(6) . ?
C79 C78 1.373(5) . ?
C63 H63 0.9300 . ?
C63 C62 1.374(6) . ?
C26 H26 0.9300 . ?
C69 H69 0.9300 . ?
C69 C68 1.396(5) . ?
C81 H81 0.9300 . ?
C81 C82 1.363(5) . ?
C62 H62 0.9300 . ?
C53 H53 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C3 1.386(6) . ?
N25 C94 1.151(11) . ?
C65 C66 1.393(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.370(6) . ?
C3 H3 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.359(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.364(6) . ?
C74 C75 1.442(6) . ?
C74 C73 1.397(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.379(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.370(7) . ?
C75 C76 1.400(6) . ?
C16 H16 0.9300 . ?
C39 H39 0.9300 . ?
C84 H84 0.9300 . ?
C84 C85 1.375(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.367(7) . ?
C22 H22A 0.9300 . ?
C22 C23 1.365(6) . ?
C66 H66 0.9300 . ?
C66 C67 1.383(7) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.383(6) . ?
C48 H48 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.383(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.375(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.377(7) . ?
C94 C93 1.425(11) . ?
C73 H73 0.9300 . ?
C73 C72 1.400(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.387(7) . ?
C77 C76 1.373(7) . ?
C78 H78 0.9300 . ?
C68 H68 0.9300 . ?
C86 H86 0.9300 . ?
C23 H23 0.9300 . ?
C72 H72 0.9300 . ?
C72 C71 1.334(7) . ?
C45 H45 0.9300 . ?
C76 H76 0.9300 . ?
C71 H71 0.9300 . ?
B3 F11B 1.324(9) . ?
B3 F10B 1.425(9) . ?
B3 F12B 1.259(8) . ?
C92A H92A 0.9300 . ?
C92A C91A 1.3900 . ?
C92A N24A 1.3900 . ?
C91A H91A 0.9300 . ?
C91A C90A 1.3900 . ?
C90A H90A 0.9300 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9300 . ?
C89A C88 1.3900 . ?
C88 N24A 1.3900 . ?
C88 N24B 1.355(7) . ?
C88 C89B 1.399(9) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
B4 F13B 1.424(12) . ?
B4 F16B 1.267(12) . ?
B4 F14B 1.261(16) . ?
N28A C100 1.130(8) . ?
C100 C99A 1.441(9) . ?
C99A H99A 0.9600 . ?
C99A H99B 0.9600 . ?
C99A H99C 0.9600 . ?
N27B C98B 1.133(8) . ?
C98B C97B 1.434(9) . ?
C97B H97A 0.9600 . ?
C97B H97B 0.9600 . ?
C97B H97C 0.9600 . ?
N27A C98A 1.148(9) . ?
C98A C97A 1.465(10) . ?
C97A H97D 0.9600 . ?
C97A H97E 0.9600 . ?
C97A H97F 0.9600 . ?
F5A B2A 1.344(9) . ?
F6A B2A 1.295(6) . ?
F8A B2A 1.360(13) . ?
F7A B2A 1.429(12) . ?
B2A F7B 1.648(18) . ?
B2A F6B 1.269(16) . ?
B2A F8B 1.246(14) . ?
C99B H99D 0.9600 . ?
C99B H99E 0.9600 . ?
C99B H99F 0.9600 . ?
C99B C1A 1.132(19) . ?
C1A N28B 1.49(2) . ?
N24B C92B 1.365(8) . ?
C92B H92B 0.9300 . ?
C92B C91B 1.338(9) . ?
C90B H90B 0.9300 . ?
C90B C89B 1.356(11) . ?
C90B C91B 1.337(12) . ?
C89B H89B 0.9300 . ?
C91B H91B 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe0A N8 C29 C28 1.7(3) . . . . ?
Fe0A N8 C29 C30 178.5(2) . . . . ?
Fe0A N8 C33 C34 0.4(3) . . . . ?
Fe0A N8 C33 C32 -179.3(2) . . . . ?
Fe0A N7 C28 C29 -6.0(3) . . . . ?
Fe0A N7 C28 C27 173.7(3) . . . . ?
Fe0A N7 C24 C25 -174.1(3) . . . . ?
Fe0A N1 C5 C6 -6.8(3) . . . . ?
Fe0A N1 C5 C4 174.6(3) . . . . ?
Fe0A N1 C1 C2 -175.2(3) . . . . ?
Fe0A N2 C6 C5 -8.2(3) . . . . ?
Fe0A N2 C6 C7 168.4(2) . . . . ?
Fe0A N2 C10 C11 9.2(3) . . . . ?
Fe0A N2 C10 C9 -167.1(2) . . . . ?
Fe0A N3 C11 C10 -5.6(3) . . . . ?
Fe0A N3 C11 C12 173.76(17) . . . . ?
Fe0A N9 C34 C33 -12.9(3) . . . . ?
Fe0A N9 C34 C35 165.94(19) . . . . ?
Fe0B N16 C59 C58 165.48(18) . . . . ?
Fe0B N16 C59 C60 -12.9(3) . . . . ?
Fe0B N18 C69 C68 -174.7(3) . . . . ?
Fe0B N18 C65 C64 -5.5(3) . . . . ?
Fe0B N18 C65 C66 175.5(3) . . . . ?
Fe0B N17 C60 C59 0.5(3) . . . . ?
Fe0B N17 C60 C61 -178.8(2) . . . . ?
Fe0B N17 C64 C63 179.1(2) . . . . ?
Fe0B N17 C64 C65 1.4(3) . . . . ?
Fe0B N19 C74 C75 -6.6(3) . . . . ?
Fe0B N19 C74 C73 173.5(2) . . . . ?
Fe0B N19 C70 C71 -173.0(3) . . . . ?
Fe0B N21 C80 C79 -6.5(3) . . . . ?
Fe0B N21 C80 C81 172.58(19) . . . . ?
Fe0B N20 C79 C80 8.9(3) . . . . ?
Fe0B N20 C79 C78 -168.4(3) . . . . ?
Fe0B N20 C75 C74 -6.8(3) . . . . ?
Fe0B N20 C75 C76 169.3(3) . . . . ?
Fe0C N14 C56 C57 -13.7(3) . . . . ?
Fe0C N14 C56 C55 163.7(2) . . . . ?
Fe0C N14 C52 C51 15.9(4) . . . . ?
Fe0C N14 C52 C53 -163.7(3) . . . . ?
Fe0C N15 N16 Fe0B 27.4(4) . . . . ?
Fe0C N15 N16 C59 -170.1(2) . . . . ?
Fe0C N15 C57 C56 -6.8(3) . . . . ?
Fe0C N15 C57 C58 173.68(18) . . . . ?
Fe0C N11 C41 C42 16.1(4) . . . . ?
Fe0C N11 C41 C40 -163.3(3) . . . . ?
Fe0C N11 C37 C36 -13.3(3) . . . . ?
Fe0C N11 C37 C38 164.3(3) . . . . ?
Fe0C N10 N9 Fe0A 31.8(4) . . . . ?
Fe0C N10 N9 C34 -165.5(2) . . . . ?
Fe0C N10 C36 C35 169.89(19) . . . . ?
Fe0C N10 C36 C37 -9.7(3) . . . . ?
Fe0C N12 C42 C41 -2.1(4) . . . . ?
Fe0C N12 C42 C43 -179.6(3) . . . . ?
Fe0C N12 C46 C45 179.2(3) . . . . ?
Fe0C N13 C51 C52 6.5(4) . . . . ?
Fe0C N13 C51 C50 -173.2(3) . . . . ?
Fe0C N13 C47 C48 170.7(4) . . . . ?
N8 C29 C28 N7 3.0(4) . . . . ?
N8 C29 C28 C27 -176.7(3) . . . . ?
N8 C29 C30 C31 0.4(5) . . . . ?
N8 C33 C32 C31 1.2(5) . . . . ?
N7 C28 C27 C26 1.4(5) . . . . ?
N7 C24 C25 C26 0.5(6) . . . . ?
N1 C5 C4 C3 1.2(5) . . . . ?
N1 C1 C2 C3 0.9(6) . . . . ?
N2 C6 C5 N1 9.5(4) . . . . ?
N2 C6 C5 C4 -171.9(3) . . . . ?
N2 C6 C7 C8 -1.6(5) . . . . ?
N2 C10 C9 C8 -0.8(5) . . . . ?
N14 C56 C55 C54 0.0(5) . . . . ?
N14 C52 C53 C54 1.1(6) . . . . ?
N4 N3 C11 C10 179.3(2) . . . . ?
N4 N3 C11 C12 -1.4(3) . . . . ?
N15 N16 C59 C58 -2.0(3) . . . . ?
N15 N16 C59 C60 179.6(2) . . . . ?
N15 C57 C56 N14 13.6(4) . . . . ?
N15 C57 C56 C55 -163.7(3) . . . . ?
N15 C57 C58 C59 -0.7(3) . . . . ?
N3 N4 C13 C14 179.5(2) . . . . ?
N3 N4 C13 C12 -0.2(3) . . . . ?
N3 C11 C10 N2 -1.9(3) . . . . ?
N3 C11 C10 C9 174.0(3) . . . . ?
N3 C11 C12 C13 1.2(3) . . . . ?
N22 N21 C80 C79 179.1(2) . . . . ?
N22 N21 C80 C81 -1.8(3) . . . . ?
N11 C41 C42 N12 -8.4(4) . . . . ?
N11 C41 C42 C43 169.1(3) . . . . ?
N11 C41 C40 C39 -0.1(6) . . . . ?
N11 C37 C38 C39 -0.8(6) . . . . ?
N5 C18 C19 N6 -9.2(5) . . . . ?
N5 C18 C19 C20 170.4(3) . . . . ?
N5 C18 C17 C16 -0.6(6) . . . . ?
N5 C14 C13 N4 31.1(4) . . . . ?
N5 C14 C13 C12 -149.2(3) . . . . ?
N5 C14 C15 C16 -2.7(5) . . . . ?
N16 Fe0B N20 C79 -103.3(2) . . . . ?
N16 Fe0B N20 C75 87.8(2) . . . . ?
N16 N15 C57 C56 179.1(2) . . . . ?
N16 N15 C57 C58 -0.5(3) . . . . ?
N16 C59 C58 C57 1.6(3) . . . . ?
N16 C59 C60 N17 8.5(3) . . . . ?
N16 C59 C60 C61 -172.4(3) . . . . ?
N10 N9 C34 C33 179.5(2) . . . . ?
N10 N9 C34 C35 -1.6(3) . . . . ?
N10 C36 C37 N11 15.4(4) . . . . ?
N10 C36 C37 C38 -162.1(3) . . . . ?
N18 Fe0B N20 C79 78.0(2) . . . . ?
N18 Fe0B N20 C75 -90.9(2) . . . . ?
N18 C69 C68 C67 -0.3(6) . . . . ?
N18 C65 C66 C67 -0.3(6) . . . . ?
N9 N10 C36 C35 -1.3(3) . . . . ?
N9 N10 C36 C37 179.0(2) . . . . ?
N9 C34 C33 N8 8.5(4) . . . . ?
N9 C34 C33 C32 -171.8(3) . . . . ?
N9 C34 C35 C36 0.8(3) . . . . ?
N17 C60 C61 C62 0.0(5) . . . . ?
N17 C64 C63 C62 -0.6(5) . . . . ?
N17 C64 C65 N18 2.8(4) . . . . ?
N17 C64 C65 C66 -178.3(3) . . . . ?
N19 Fe0B N20 C79 171.6(2) . . . . ?
N19 Fe0B N20 C75 2.6(2) . . . . ?
N19 C74 C75 N20 8.5(4) . . . . ?
N19 C74 C75 C76 -167.1(3) . . . . ?
N19 C74 C73 C72 0.1(5) . . . . ?
N19 C70 C71 C72 0.4(7) . . . . ?
N21 Fe0B N20 C79 -9.9(2) . . . . ?
N21 Fe0B N20 C75 -178.8(2) . . . . ?
N21 N22 C82 C83 -179.0(3) . . . . ?
N21 N22 C82 C81 0.0(3) . . . . ?
N21 C80 C79 N20 -1.1(4) . . . . ?
N21 C80 C79 C78 176.0(3) . . . . ?
N21 C80 C81 C82 1.8(3) . . . . ?
N23 C83 C82 N22 31.7(4) . . . . ?
N23 C83 C82 C81 -147.0(3) . . . . ?
N23 C83 C84 C85 -2.9(6) . . . . ?
N23 C87 C86 C85 -1.6(8) . . . . ?
N23 C87 C88 C89A 146.7(7) . . . . ?
N23 C87 C88 N24A -44.1(8) . . . . ?
N23 C87 C88 N24B 0.3(7) . . . . ?
N23 C87 C88 C89B 173.5(7) . . . . ?
N20 C79 C78 C77 -0.8(5) . . . . ?
N20 C75 C76 C77 -0.7(6) . . . . ?
N12 C42 C43 C44 1.2(6) . . . . ?
N12 C46 C45 C44 -0.9(7) . . . . ?
N13 C51 C52 N14 -14.3(5) . . . . ?
N13 C51 C52 C53 165.3(4) . . . . ?
N13 C51 C50 C49 1.9(7) . . . . ?
N13 C47 C48 C49 0.9(8) . . . . ?
C11 C10 C9 C8 -176.5(3) . . . . ?
C11 C12 C13 N4 -0.6(3) . . . . ?
C11 C12 C13 C14 179.7(3) . . . . ?
C6 N2 C10 C11 176.6(2) . . . . ?
C6 N2 C10 C9 0.3(4) . . . . ?
C6 C5 C4 C3 -177.2(3) . . . . ?
C6 C7 C8 C9 1.1(6) . . . . ?
C10 N2 C6 C5 -175.7(2) . . . . ?
C10 N2 C6 C7 0.9(4) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C10 C9 C8 C7 0.1(5) . . . . ?
C29 N8 C33 C34 177.7(3) . . . . ?
C29 N8 C33 C32 -1.9(4) . . . . ?
C29 C28 C27 C26 -178.9(3) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
N6 C19 C20 C21 -3.2(6) . . . . ?
C18 N5 C14 C13 -177.6(3) . . . . ?
C18 N5 C14 C15 2.7(4) . . . . ?
C18 C19 C20 C21 177.2(4) . . . . ?
C18 C17 C16 C15 0.5(6) . . . . ?
C28 N7 C24 C25 1.4(5) . . . . ?
C28 C29 C30 C31 176.6(3) . . . . ?
C28 C27 C26 C25 0.6(6) . . . . ?
C34 C33 C32 C31 -178.4(3) . . . . ?
C34 C35 C36 N10 0.4(3) . . . . ?
C34 C35 C36 C37 179.9(3) . . . . ?
C24 N7 C28 C29 177.9(3) . . . . ?
C24 N7 C28 C27 -2.4(5) . . . . ?
C24 C25 C26 C27 -1.5(6) . . . . ?
C83 N23 C87 C86 -0.3(6) . . . . ?
C83 N23 C87 C88 179.3(3) . . . . ?
C83 C84 C85 C86 0.9(8) . . . . ?
C33 N8 C29 C28 -175.7(2) . . . . ?
C33 N8 C29 C30 1.1(4) . . . . ?
C33 C34 C35 C36 179.3(3) . . . . ?
C33 C32 C31 C30 0.3(5) . . . . ?
C57 N15 N16 Fe0B -161.0(2) . . . . ?
C57 N15 N16 C59 1.5(3) . . . . ?
C57 C56 C55 C54 177.2(3) . . . . ?
C30 C29 C28 N7 -173.6(3) . . . . ?
C30 C29 C28 C27 6.7(5) . . . . ?
C19 N6 C23 C22 0.6(10) . . . . ?
C19 C18 C17 C16 179.1(3) . . . . ?
C19 C20 C21 C22 2.2(7) . . . . ?
C14 N5 C18 C19 179.3(3) . . . . ?
C14 N5 C18 C17 -1.0(4) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C56 N14 C52 C51 -179.4(3) . . . . ?
C56 N14 C52 C53 1.0(5) . . . . ?
C56 C57 C58 C59 179.8(3) . . . . ?
C56 C55 C54 C53 2.2(6) . . . . ?
C12 C11 C10 N2 179.0(3) . . . . ?
C12 C11 C10 C9 -5.0(5) . . . . ?
C13 N4 N3 Fe0A -172.2(2) . . . . ?
C13 N4 N3 C11 1.0(3) . . . . ?
C13 C14 C15 C16 177.6(3) . . . . ?
C41 N11 C37 C36 -178.3(3) . . . . ?
C41 N11 C37 C38 -0.7(5) . . . . ?
C41 C42 C43 C44 -176.1(4) . . . . ?
C41 C40 C39 C38 -1.4(7) . . . . ?
C51 N13 C47 C48 -1.9(7) . . . . ?
C51 C52 C53 C54 -178.4(4) . . . . ?
C51 C50 C49 C48 -2.9(8) . . . . ?
C35 C34 C33 N8 -170.0(3) . . . . ?
C35 C34 C33 C32 9.6(6) . . . . ?
C35 C36 C37 N11 -164.1(3) . . . . ?
C35 C36 C37 C38 18.4(6) . . . . ?
C87 N23 C83 C82 -176.3(3) . . . . ?
C87 N23 C83 C84 2.5(5) . . . . ?
C87 C88 N24A C92A -168.7(6) . . . . ?
C87 C88 N24B C92B 177.6(7) . . . . ?
C87 C88 C89B C90B -176.5(9) . . . . ?
C59 C60 C61 C62 -179.1(3) . . . . ?
C58 C57 C56 N14 -166.9(3) . . . . ?
C58 C57 C56 C55 15.8(5) . . . . ?
C58 C59 C60 N17 -169.4(3) . . . . ?
C58 C59 C60 C61 9.7(5) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C5 N1 C1 C2 1.0(5) . . . . ?
C5 C6 C7 C8 174.4(3) . . . . ?
C5 C4 C3 C2 0.7(6) . . . . ?
C21 C22 C23 N6 -1.5(10) . . . . ?
C1 N1 C5 C6 176.5(3) . . . . ?
C1 N1 C5 C4 -2.1(5) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C36 N10 N9 Fe0A -160.9(2) . . . . ?
C36 N10 N9 C34 1.8(3) . . . . ?
C36 C37 C38 C39 176.6(3) . . . . ?
C7 C6 C5 N1 -166.8(3) . . . . ?
C7 C6 C5 C4 11.8(5) . . . . ?
C52 N14 C56 C57 -179.0(3) . . . . ?
C52 N14 C56 C55 -1.6(4) . . . . ?
C52 C51 C50 C49 -177.7(4) . . . . ?
C37 N11 C41 C42 -179.4(3) . . . . ?
C37 N11 C41 C40 1.2(5) . . . . ?
C37 C38 C39 C40 1.8(7) . . . . ?
C60 N17 C64 C63 2.1(4) . . . . ?
C60 N17 C64 C65 -175.6(2) . . . . ?
C60 C59 C58 C57 179.6(3) . . . . ?
C60 C61 C62 C63 1.5(5) . . . . ?
C80 C79 C78 C77 -177.7(3) . . . . ?
C80 C81 C82 N22 -1.0(3) . . . . ?
C80 C81 C82 C83 177.7(3) . . . . ?
C15 C14 C13 N4 -149.2(3) . . . . ?
C15 C14 C13 C12 30.5(5) . . . . ?
C55 C54 C53 C52 -2.7(6) . . . . ?
C42 N12 C46 C45 2.0(6) . . . . ?
C42 C41 C40 C39 -179.5(4) . . . . ?
C42 C43 C44 C45 -0.1(6) . . . . ?
C64 N17 C60 C59 177.5(2) . . . . ?
C64 N17 C60 C61 -1.8(4) . . . . ?
C64 C63 C62 C61 -1.2(5) . . . . ?
C64 C65 C66 C67 -179.1(4) . . . . ?
C43 C44 C45 C46 -0.1(7) . . . . ?
C79 N20 C75 C74 -175.5(3) . . . . ?
C79 N20 C75 C76 0.6(4) . . . . ?
C79 C80 C81 C82 -179.4(3) . . . . ?
C63 C64 C65 N18 -174.7(3) . . . . ?
C63 C64 C65 C66 4.2(5) . . . . ?
C69 N18 C65 C64 178.8(3) . . . . ?
C69 N18 C65 C66 -0.1(5) . . . . ?
C81 C80 C79 N20 -179.9(3) . . . . ?
C81 C80 C79 C78 -2.8(6) . . . . ?
C82 N22 N21 Fe0B -171.1(2) . . . . ?
C82 N22 N21 C80 1.2(3) . . . . ?
C82 C83 C84 C85 176.0(4) . . . . ?
C65 N18 C69 C68 0.4(5) . . . . ?
C65 C64 C63 C62 176.7(3) . . . . ?
C65 C66 C67 C68 0.4(7) . . . . ?
C17 C18 C19 N6 171.1(4) . . . . ?
C17 C18 C19 C20 -9.3(5) . . . . ?
C40 C41 C42 N12 171.0(4) . . . . ?
C40 C41 C42 C43 -11.5(6) . . . . ?
C74 N19 C70 C71 1.9(5) . . . . ?
C74 C75 C76 C77 174.7(4) . . . . ?
C74 C73 C72 C71 2.2(6) . . . . ?
C70 N19 C74 C75 177.8(3) . . . . ?
C70 N19 C74 C73 -2.1(4) . . . . ?
C50 C51 C52 N14 165.4(4) . . . . ?
C50 C51 C52 C53 -15.0(6) . . . . ?
C50 C49 C48 C47 1.5(8) . . . . ?
C75 N20 C79 C80 177.5(2) . . . . ?
C75 N20 C79 C78 0.2(5) . . . . ?
C75 C74 C73 C72 -179.8(3) . . . . ?
C84 C83 C82 N22 -147.2(3) . . . . ?
C84 C83 C82 C81 34.2(5) . . . . ?
C84 C85 C86 C87 1.2(9) . . . . ?
C66 C67 C68 C69 -0.1(7) . . . . ?
C47 N13 C51 C52 -179.9(4) . . . . ?
C47 N13 C51 C50 0.4(6) . . . . ?
C46 N12 C42 C41 175.4(3) . . . . ?
C46 N12 C42 C43 -2.2(5) . . . . ?
C73 C74 C75 N20 -171.6(3) . . . . ?
C73 C74 C75 C76 12.8(6) . . . . ?
C73 C72 C71 C70 -2.4(7) . . . . ?
C78 C77 C76 C75 0.0(7) . . . . ?
C86 C87 C88 C89A -33.7(8) . . . . ?
C86 C87 C88 N24A 135.5(8) . . . . ?
C86 C87 C88 N24B 179.9(6) . . . . ?
C86 C87 C88 C89B -6.9(9) . . . . ?
C23 N6 C19 C18 -178.6(5) . . . . ?
C23 N6 C19 C20 1.9(7) . . . . ?
C76 C77 C78 C79 0.7(6) . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C92A N24A C88 0.0 . . . . ?
C91A C90A C89A C88 0.0 . . . . ?
C90A C89A C88 C87 169.6(6) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 178.8(5) . . . . ?
C88 N24B C92B C91B 1.7(15) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -3.2(14) . . . . ?
N24B C92B C91B C90B -7.1(16) . . . . ?
C89B C88 N24B C92B 3.6(12) . . . . ?
C89B C90B C91B C92B 7.5(19) . . . . ?
C91B C90B C89B C88 -2.6(19) . . . . ?
