#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713874.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_7713874
loop_
_publ_author_name
'Velazquez-Garcia, Jose de Jesus'
'Basuroy, Krishnayan'
'Storozhuk, Darina'
'Wong, Joanne'
'Demeshko, Serhiy'
'Meyer, Franc'
'Henning, Robert'
'Techert, Simone'
_publ_section_title
;
 Structural dynamics of a thermally silent triiron(II) spin crossover
 defect grid complex.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02067c
_journal_year                    2023
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe3 N28'
_chemical_formula_weight         2182.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-17 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.86(3)
_cell_angle_beta                 95.92(3)
_cell_angle_gamma                108.51(3)
_cell_formula_units_Z            2
_cell_length_a                   14.090(3)
_cell_length_b                   14.550(3)
_cell_length_c                   24.590(5)
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    200
_cell_measurement_theta_max      22.663
_cell_measurement_theta_min      1.338
_cell_volume                     4748.8(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      200
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.903
_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  0.0168
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.903
_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            64706
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.663
_diffrn_reflns_theta_min         1.338
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.526
_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         1.651
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0063(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   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         17240
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0557
_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)+(0.1127P)²+1.5419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15667
_reflns_number_total             17240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_200k
_cod_original_cell_volume        4748.8(18)
_cod_database_code               7713874
_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(0.7) F13A(0.7) F14A(0.7) F10A(0.7) F12A(0.7) 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(0.3) F10B(0.3) F12B(0.3) 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 0.33405(3) 0.42583(2) 0.14967(2) 0.05585(11) Uani 1 1 d . . . . .
Fe0B Fe 0.24306(3) 0.57767(3) 0.37552(2) 0.06119(12) Uani 1 1 d . . . . .
Fe0C Fe 0.09705(3) 0.30507(3) 0.26630(2) 0.06009(12) Uani 1 1 d . . . . .
F2 F 0.14034(19) 0.05191(18) 0.43156(9) 0.1054(6) Uani 1 1 d . . . . .
F4 F 0.1757(2) 0.02729(18) 0.51986(10) 0.1141(7) Uani 1 1 d . . . . .
F9 F 0.7207(2) 0.3064(2) 0.43706(10) 0.1215(9) Uani 1 1 d D . . . .
F1 F 0.2980(2) 0.1132(2) 0.47458(13) 0.1307(9) Uani 1 1 d . . . . .
N8 N 0.33707(17) 0.54028(15) 0.11201(8) 0.0593(5) Uani 1 1 d . . . . .
F3 F 0.1801(3) 0.1769(2) 0.49296(15) 0.1636(14) Uani 1 1 d . . . . .
N7 N 0.45723(17) 0.44402(16) 0.11152(9) 0.0611(5) Uani 1 1 d . . . . .
F11A F 0.6121(5) 0.2731(3) 0.3607(3) 0.132(2) Uani 0.7 1 d D . P A 1
F15A F 0.5724(3) 0.1799(3) 0.12982(19) 0.1839(17) Uani 1 1 d . . . . .
N1 N 0.24430(17) 0.32853(16) 0.09392(9) 0.0633(5) Uani 1 1 d . . . . .
N2 N 0.34129(16) 0.31015(15) 0.18243(9) 0.0599(5) Uani 1 1 d . . . . .
N14 N 0.16460(17) 0.19438(16) 0.27747(10) 0.0654(5) Uani 1 1 d . . . . .
N4 N 0.47240(17) 0.56794(16) 0.24249(9) 0.0604(5) Uani 1 1 d . . . . .
H4 H 0.464999 0.622889 0.231671 0.073 Uiso 1 1 calc R U . . .
N15 N 0.22207(16) 0.37020(15) 0.32740(9) 0.0596(5) Uani 1 1 d . . . . .
F13A F 0.7251(7) 0.2403(6) 0.1066(4) 0.172(4) Uani 0.7 1 d D . P B 1
N3 N 0.42346(16) 0.48138(15) 0.21740(8) 0.0584(5) Uani 1 1 d . . . . .
N22 N 0.35231(18) 0.68889(16) 0.28105(9) 0.0631(5) Uani 1 1 d . . . . .
H22 H 0.414372 0.691033 0.292265 0.076 Uiso 1 1 calc R U . . .
N11 N -0.03169(16) 0.35066(17) 0.25375(10) 0.0646(5) Uani 1 1 d . . . . .
N5 N 0.56053(17) 0.72061(16) 0.32453(9) 0.0637(5) Uani 1 1 d . . . . .
N16 N 0.27217(16) 0.45687(16) 0.35355(9) 0.0596(5) Uani 1 1 d . . . . .
F14A F 0.6535(4) 0.0804(3) 0.0994(3) 0.1377(17) Uani 0.7 1 d D . P B 1
N10 N 0.13111(16) 0.40204(16) 0.20060(9) 0.0591(5) Uani 1 1 d . . . . .
N18 N 0.2615(2) 0.70769(18) 0.41166(10) 0.0720(6) Uani 1 1 d . . . . .
N9 N 0.20973(16) 0.44854(15) 0.17313(8) 0.0584(5) Uani 1 1 d . . . . .
F10A F 0.5927(4) 0.3626(6) 0.4318(2) 0.149(2) Uani 0.7 1 d D . P A 1
N17 N 0.37521(17) 0.60535(17) 0.41282(9) 0.0654(5) Uani 1 1 d . . . . .
N19 N 0.16739(19) 0.50284(17) 0.43262(11) 0.0730(6) Uani 1 1 d . . . . .
N21 N 0.27217(17) 0.64294(16) 0.30624(9) 0.0635(5) Uani 1 1 d . . . . .
F12A F 0.7111(3) 0.4186(4) 0.3788(2) 0.1339(14) Uani 0.7 1 d D . P A 1
N23 N 0.4811(2) 0.75352(18) 0.19790(10) 0.0727(6) Uani 1 1 d . . . . .
N20 N 0.11030(18) 0.56035(19) 0.34322(11) 0.0719(6) Uani 1 1 d . . . . .
N12 N -0.00315(18) 0.23883(18) 0.33158(11) 0.0728(6) Uani 1 1 d . . . . .
N13 N 0.0083(2) 0.17774(18) 0.20569(11) 0.0754(6) Uani 1 1 d . . . . .
N26 N -0.1223(3) 0.5066(3) 0.04044(16) 0.1083(10) Uani 1 1 d . . . . .
C11 C 0.4549(2) 0.41648(19) 0.24748(10) 0.0609(6) Uani 1 1 d . . . . .
C6 C 0.2931(2) 0.2242(2) 0.15557(12) 0.0678(6) Uani 1 1 d . . . . .
C10 C 0.4087(2) 0.31679(19) 0.22686(11) 0.0620(6) Uani 1 1 d . . . . .
C29 C 0.4145(2) 0.5825(2) 0.08295(11) 0.0650(6) Uani 1 1 d . . . . .
N6 N 0.4919(2) 0.8747(2) 0.32346(15) 0.0978(9) Uani 1 1 d . . . . .
C18 C 0.6182(2) 0.8015(2) 0.35391(12) 0.0676(6) Uani 1 1 d . . . . .
C28 C 0.4862(2) 0.5277(2) 0.08409(11) 0.0647(6) Uani 1 1 d . . . . .
C34 C 0.1844(2) 0.51889(19) 0.14484(10) 0.0609(6) Uani 1 1 d . . . . .
C24 C 0.5164(2) 0.3871(2) 0.11275(12) 0.0680(6) Uani 1 1 d . . . . .
H24 H 0.496558 0.327898 0.130823 0.082 Uiso 1 1 calc R U . . .
C9 C 0.4305(2) 0.2352(2) 0.24553(12) 0.0718(7) Uani 1 1 d . . . . .
H9 H 0.478684 0.240085 0.276375 0.086 Uiso 1 1 calc R U . . .
C83 C 0.4032(2) 0.7851(2) 0.20191(12) 0.0725(7) Uani 1 1 d . . . . .
C33 C 0.2609(2) 0.57698(19) 0.11278(10) 0.0627(6) Uani 1 1 d . . . . .
C57 C 0.2768(2) 0.3096(2) 0.34131(11) 0.0642(6) Uani 1 1 d . . . . .
C30 C 0.4171(3) 0.6640(2) 0.05424(12) 0.0739(7) Uani 1 1 d . . . . .
H30 H 0.471152 0.692910 0.033438 0.089 Uiso 1 1 calc R U . . .
C19 C 0.5755(2) 0.8830(2) 0.35677(12) 0.0693(6) Uani 1 1 d . . . . .
C14 C 0.5969(2) 0.6462(2) 0.32052(11) 0.0654(6) Uani 1 1 d . . . . .
C56 C 0.2379(2) 0.2094(2) 0.31866(12) 0.0672(6) Uani 1 1 d . . . . .
C12 C 0.5254(2) 0.4640(2) 0.29053(11) 0.0649(6) Uani 1 1 d . . . . .
H12 H 0.560028 0.435915 0.317158 0.078 Uiso 1 1 calc R U . . .
C32 C 0.2605(3) 0.6599(2) 0.08514(12) 0.0728(7) Uani 1 1 d . . . . .
H32 H 0.206746 0.685891 0.086343 0.087 Uiso 1 1 calc R U . . .
C13 C 0.5347(2) 0.5606(2) 0.28656(11) 0.0635(6) Uani 1 1 d . . . . .
C27 C 0.5742(2) 0.5563(3) 0.05974(13) 0.0782(8) Uani 1 1 d . . . . .
H27 H 0.592858 0.615446 0.041496 0.094 Uiso 1 1 calc R U . . .
C96 C -0.1058(3) 0.4361(3) 0.03896(15) 0.0885(9) Uani 1 1 d . . . . .
C41 C -0.1135(2) 0.3078(2) 0.27909(12) 0.0702(7) Uani 1 1 d . . . . .
C51 C 0.0410(2) 0.0999(2) 0.20832(15) 0.0791(8) Uani 1 1 d . . . . .
C31 C 0.3396(3) 0.7028(2) 0.05626(13) 0.0800(8) Uani 1 1 d . . . . .
H31 H 0.341434 0.759742 0.037420 0.096 Uiso 1 1 calc R U . . .
C35 C 0.0883(2) 0.5170(2) 0.15197(11) 0.0658(6) Uani 1 1 d . . . . .
H35 H 0.052086 0.556905 0.136261 0.079 Uiso 1 1 calc R U . . .
C87 C 0.5561(3) 0.8043(2) 0.16892(14) 0.0845(9) Uani 1 1 d . . . . .
C59 C 0.3579(2) 0.4499(2) 0.38232(11) 0.0642(6) Uani 1 1 d . . . . .
C58 C 0.3620(2) 0.3565(2) 0.37597(12) 0.0685(7) Uani 1 1 d . . . . .
H58 H 0.412081 0.330949 0.391855 0.082 Uiso 1 1 calc R U . . .
C20 C 0.6199(3) 0.9637(2) 0.39232(14) 0.0825(8) Uani 1 1 d . . . . .
H20 H 0.677904 0.967714 0.416884 0.099 Uiso 1 1 calc R U . . .
C5 C 0.2303(2) 0.2344(2) 0.10651(12) 0.0691(6) Uani 1 1 d . . . . .
C21 C 0.5789(3) 1.0375(2) 0.39148(15) 0.0861(9) Uani 1 1 d . . . . .
H21 H 0.609927 1.094110 0.414771 0.103 Uiso 1 1 calc R U . . .
C1 C 0.1937(2) 0.3463(2) 0.04827(12) 0.0714(7) Uani 1 1 d . . . . .
H1 H 0.203953 0.411632 0.039043 0.086 Uiso 1 1 calc R U . . .
C36 C 0.0570(2) 0.4435(2) 0.18723(11) 0.0631(6) Uani 1 1 d . . . . .
C7 C 0.3111(3) 0.1401(2) 0.17300(14) 0.0777(8) Uani 1 1 d . . . . .
H7 H 0.276487 0.079129 0.154284 0.093 Uiso 1 1 calc R U . . .
C52 C 0.1203(2) 0.1056(2) 0.25322(13) 0.0736(7) Uani 1 1 d . . . . .
C37 C -0.0374(2) 0.4050(2) 0.21109(11) 0.0661(6) Uani 1 1 d . . . . .
C25 C 0.6054(2) 0.4120(3) 0.08853(13) 0.0782(8) Uani 1 1 d . . . . .
H25 H 0.645648 0.370436 0.090029 0.094 Uiso 1 1 calc R U . . .
C60 C 0.4215(2) 0.5366(2) 0.41264(11) 0.0667(6) Uani 1 1 d . . . . .
F16A F 0.5969(6) 0.1742(6) 0.0454(3) 0.202(3) Uani 0.7 1 d D . P B 1
C80 C 0.1919(2) 0.6558(2) 0.27628(12) 0.0715(7) Uani 1 1 d . . . . .
C61 C 0.5177(2) 0.5553(3) 0.44036(13) 0.0799(8) Uani 1 1 d . . . . .
H61 H 0.550305 0.507314 0.440577 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6903(2) 0.6486(2) 0.34697(14) 0.0775(7) Uani 1 1 d . . . . .
H15 H 0.713105 0.593970 0.344856 0.093 Uiso 1 1 calc R U . . .
C8 C 0.3804(3) 0.1473(2) 0.21813(14) 0.0824(8) Uani 1 1 d . . . . .
H8 H 0.393798 0.090566 0.230467 0.099 Uiso 1 1 calc R U . . .
C55 C 0.2701(3) 0.1342(2) 0.33914(14) 0.0801(8) Uani 1 1 d . . . . .
H55 H 0.321831 0.145617 0.368850 0.096 Uiso 1 1 calc R U . . .
C42 C -0.0948(2) 0.2506(2) 0.32577(13) 0.0717(7) Uani 1 1 d . . . . .
C54 C 0.2241(3) 0.0426(3) 0.31470(17) 0.0908(10) Uani 1 1 d . . . . .
H54 H 0.243669 -0.010345 0.328136 0.109 Uiso 1 1 calc R U . . .
C64 C 0.4207(2) 0.6913(2) 0.44046(12) 0.0737(7) Uani 1 1 d . . . . .
C43 C -0.1644(2) 0.2139(2) 0.36253(14) 0.0765(7) Uani 1 1 d . . . . .
H43 H -0.229230 0.221448 0.357144 0.092 Uiso 1 1 calc R U . . .
C2 C 0.1267(3) 0.2722(3) 0.01410(14) 0.0832(8) Uani 1 1 d . . . . .
H2 H 0.092820 0.286853 -0.018384 0.100 Uiso 1 1 calc R U . . .
C38 C -0.1287(2) 0.4189(3) 0.19113(14) 0.0815(8) Uani 1 1 d . . . . .
H38 H -0.132437 0.457893 0.160835 0.098 Uiso 1 1 calc R U . . .
C79 C 0.0969(2) 0.6087(2) 0.29756(14) 0.0774(8) Uani 1 1 d . . . . .
C63 C 0.5162(3) 0.7126(3) 0.46809(13) 0.0850(9) Uani 1 1 d . . . . .
H63 H 0.547957 0.773607 0.487304 0.102 Uiso 1 1 calc R U . . .
C26 C 0.6345(3) 0.4983(3) 0.06217(14) 0.0840(8) Uani 1 1 d . . . . .
H26 H 0.695729 0.517258 0.045922 0.101 Uiso 1 1 calc R U . . .
C69 C 0.1952(3) 0.7564(2) 0.40899(14) 0.0815(8) Uani 1 1 d . . . . .
H69 H 0.129510 0.726081 0.390753 0.098 Uiso 1 1 calc R U . . .
C81 C 0.2242(3) 0.7129(2) 0.23210(13) 0.0767(8) Uani 1 1 d . . . . .
H81 H 0.183659 0.733964 0.205046 0.092 Uiso 1 1 calc R U . . .
C62 C 0.5646(3) 0.6440(3) 0.46733(13) 0.0849(9) Uani 1 1 d . . . . .
H62 H 0.630807 0.658150 0.485562 0.102 Uiso 1 1 calc R U . . .
C82 C 0.3260(2) 0.7318(2) 0.23608(12) 0.0700(7) Uani 1 1 d . . . . .
C53 C 0.1501(3) 0.0268(2) 0.27104(16) 0.0880(9) Uani 1 1 d . . . . .
H53 H 0.120018 -0.035847 0.253493 0.106 Uiso 1 1 calc R U . . .
C4 C 0.1624(3) 0.1578(2) 0.07396(15) 0.0848(8) Uani 1 1 d . . . . .
H4A H 0.152447 0.092687 0.083533 0.102 Uiso 1 1 calc R U . . .
N25 N 0.3686(4) 0.2153(4) 0.0062(3) 0.163(2) Uani 1 1 d . . . . .
C65 C 0.3549(3) 0.7513(2) 0.43840(12) 0.0750(7) Uani 1 1 d . . . . .
C17 C 0.7122(2) 0.8092(2) 0.37962(14) 0.0796(8) Uani 1 1 d . . . . .
H17 H 0.751930 0.867429 0.399618 0.096 Uiso 1 1 calc R U . . .
C3 C 0.1097(3) 0.1777(3) 0.02745(16) 0.0901(9) Uani 1 1 d . . . . .
H3 H 0.062235 0.126444 0.005041 0.108 Uiso 1 1 calc R U . . .
C44 C -0.1386(2) 0.1667(3) 0.40669(15) 0.0829(8) Uani 1 1 d . . . . .
H44 H -0.185221 0.142045 0.432413 0.099 Uiso 1 1 calc R U . . .
C40 C -0.2062(2) 0.3195(3) 0.26075(16) 0.0879(9) Uani 1 1 d . . . . .
H40 H -0.264175 0.289730 0.278556 0.106 Uiso 1 1 calc R U . . .
C74 C 0.0650(3) 0.4736(2) 0.42030(15) 0.0812(9) Uani 1 1 d . . . . .
C70 C 0.2055(3) 0.4724(2) 0.47850(14) 0.0820(8) Uani 1 1 d . . . . .
H70 H 0.276401 0.494103 0.487991 0.098 Uiso 1 1 calc R U . . .
C50 C 0.0026(3) 0.0221(3) 0.17036(18) 0.0951(10) Uani 1 1 d . . . . .
H50 H 0.025803 -0.032457 0.173018 0.114 Uiso 1 1 calc R U . . .
C75 C 0.0330(2) 0.5139(3) 0.37133(15) 0.0838(9) Uani 1 1 d . . . . .
C16 C 0.7481(2) 0.7324(3) 0.37617(15) 0.0849(9) Uani 1 1 d . . . . .
H16 H 0.812769 0.737073 0.393901 0.102 Uiso 1 1 calc R U . . .
C39 C -0.2116(3) 0.3749(3) 0.21653(15) 0.0932(10) Uani 1 1 d . . . . .
H39 H -0.274355 0.382647 0.203453 0.112 Uiso 1 1 calc R U . . .
C84 C 0.3919(3) 0.8667(3) 0.17541(16) 0.0938(10) Uani 1 1 d . . . . .
H84 H 0.334412 0.886634 0.177901 0.113 Uiso 1 1 calc R U . . .
C49 C -0.0694(3) 0.0250(3) 0.12880(19) 0.1058(12) Uani 1 1 d . . . . .
H49 H -0.095680 -0.027649 0.102325 0.127 Uiso 1 1 calc R U . . .
C22 C 0.4941(3) 1.0302(3) 0.35748(17) 0.0957(10) Uani 1 1 d . . . . .
H22A H 0.464771 1.080705 0.356259 0.115 Uiso 1 1 calc R U . . .
C66 C 0.3825(3) 0.8450(3) 0.46196(15) 0.0956(11) Uani 1 1 d . . . . .
H66 H 0.448436 0.874426 0.480171 0.115 Uiso 1 1 calc R U . . .
C95 C -0.0842(4) 0.3461(3) 0.0390(2) 0.1125(13) Uani 1 1 d . . . . .
H95A H -0.068467 0.331457 0.002649 0.169 Uiso 1 1 calc R U . . .
H95B H -0.142960 0.293949 0.048360 0.169 Uiso 1 1 calc R U . . .
H95C H -0.026326 0.351602 0.066148 0.169 Uiso 1 1 calc R U . . .
C47 C -0.0630(3) 0.1767(3) 0.16542(17) 0.0895(9) Uani 1 1 d . . . . .
H47 H -0.087718 0.230348 0.164195 0.107 Uiso 1 1 calc R U . . .
C48 C -0.1035(3) 0.1031(3) 0.12531(19) 0.1027(12) Uani 1 1 d . . . . .
H48 H -0.152739 0.106563 0.096667 0.123 Uiso 1 1 calc R U . . .
C46 C 0.0200(3) 0.1934(3) 0.37482(16) 0.0855(9) Uani 1 1 d . . . . .
H46 H 0.085153 0.186498 0.379612 0.103 Uiso 1 1 calc R U . . .
C85 C 0.4680(4) 0.9162(3) 0.14586(19) 0.1110(14) Uani 1 1 d . . . . .
H85 H 0.463284 0.971307 0.126959 0.133 Uiso 1 1 calc R U . . .
C67 C 0.3144(4) 0.8946(3) 0.45879(17) 0.1053(13) Uani 1 1 d . . . . .
H67 H 0.332302 0.958499 0.474770 0.126 Uiso 1 1 calc R U . . .
C94 C 0.3637(4) 0.1374(5) 0.0134(2) 0.1281(17) Uani 1 1 d . . . . .
C73 C 0.0017(3) 0.4114(3) 0.45342(19) 0.1002(13) Uani 1 1 d . . . . .
H73 H -0.069353 0.391192 0.444419 0.120 Uiso 1 1 calc R U . . .
C77 C -0.0781(3) 0.5644(4) 0.3062(2) 0.1131(15) Uani 1 1 d . . . . .
H77 H -0.143712 0.565955 0.293821 0.136 Uiso 1 1 calc R U . . .
C78 C 0.0020(3) 0.6118(3) 0.27793(17) 0.0994(12) Uani 1 1 d . . . . .
H78 H -0.007625 0.645412 0.246071 0.119 Uiso 1 1 calc R U . . .
C68 C 0.2193(4) 0.8503(3) 0.43206(16) 0.0961(11) Uani 1 1 d . . . . .
H68 H 0.170756 0.883240 0.429385 0.115 Uiso 1 1 calc R U . . .
C86 C 0.5521(4) 0.8861(3) 0.14335(19) 0.1081(13) Uani 1 1 d . . . . .
H86 H 0.606026 0.921917 0.124115 0.130 Uiso 1 1 calc R U . . .
C23 C 0.4526(4) 0.9464(3) 0.3250(2) 0.1162(16) Uani 1 1 d . . . . .
H23 H 0.391864 0.939296 0.302049 0.139 Uiso 1 1 calc R U . . .
C72 C 0.0439(4) 0.3794(3) 0.4996(2) 0.1097(14) Uani 1 1 d . . . . .
H72 H 0.001995 0.335893 0.522343 0.132 Uiso 1 1 calc R U . . .
C45 C -0.0452(3) 0.1554(3) 0.41348(16) 0.0887(9) Uani 1 1 d . . . . .
H45 H -0.025723 0.122624 0.443602 0.106 Uiso 1 1 calc R U . . .
C76 C -0.0640(3) 0.5149(4) 0.35229(19) 0.1058(14) Uani 1 1 d . . . . .
H76 H -0.119823 0.481619 0.370972 0.127 Uiso 1 1 calc R U . . .
C71 C 0.1456(4) 0.4107(3) 0.51241(17) 0.1012(12) Uani 1 1 d . . . . .
H71 H 0.175120 0.390215 0.544477 0.121 Uiso 1 1 calc R U . . .
B3 B 0.6548(3) 0.3362(3) 0.40377(15) 0.0755(8) Uani 1 1 d D . . . .
C92A C 0.7846(8) 0.7307(12) 0.2126(6) 0.147(4) Uani 0.25 1 d DG U P C 1
H92A H 0.817418 0.713629 0.244691 0.177 Uiso 0.25 1 calc R U P C 1
C91A C 0.8305(7) 0.7441(14) 0.1646(8) 0.149(5) Uani 0.25 1 d DG U P C 1
H91A H 0.894741 0.736161 0.163947 0.179 Uiso 0.25 1 calc R U P C 1
C90A C 0.7824(10) 0.7690(16) 0.1177(6) 0.144(6) Uani 0.25 1 d DG U P C 1
H90A H 0.813790 0.778181 0.084884 0.173 Uiso 0.25 1 calc R U P C 1
C89A C 0.6884(8) 0.7806(11) 0.1187(3) 0.143(8) Uani 0.25 1 d DG U P C 1
H89A H 0.655515 0.797668 0.086564 0.172 Uiso 0.25 1 calc R U P C 1
C88 C 0.6424(3) 0.7672(3) 0.16662(16) 0.0907(9) Uani 1 1 d DG . . . .
N24A N 0.6905(7) 0.7423(9) 0.2136(3) 0.141(5) Uani 0.25 1 d DG U P C 1
B1 B 0.1960(3) 0.0933(3) 0.48023(18) 0.0876(10) Uani 1 1 d . . . . .
C93 C 0.3574(6) 0.0375(5) 0.0226(3) 0.179(3) Uani 1 1 d . . . . .
H93A H 0.310489 -0.005172 -0.006472 0.269 Uiso 1 1 calc R U . . .
H93B H 0.333258 0.019697 0.058127 0.269 Uiso 1 1 calc R U . . .
H93C H 0.424225 0.030410 0.022148 0.269 Uiso 1 1 calc R U . . .
B4 B 0.6392(4) 0.1676(4) 0.0995(2) 0.1063(14) Uani 1 1 d D . . . .
N28A N 0.0055(9) 0.8036(8) 0.3356(7) 0.252(5) Uani 0.78 1 d D U P D 1
C100 C -0.0246(8) 0.8634(8) 0.3461(7) 0.194(4) Uani 0.78 1 d D U P D 1
C99A C -0.0463(7) 0.9489(7) 0.3585(5) 0.202(4) Uani 0.78 1 d D U P D 1
H99A H -0.088011 0.962939 0.327344 0.303 Uiso 0.78 1 calc R U P D 1
H99B H 0.016716 1.003100 0.365797 0.303 Uiso 0.78 1 calc R U P D 1
H99C H -0.082750 0.940307 0.390869 0.303 Uiso 0.78 1 calc R U P D 1
N27B N 0.7890(14) 0.9847(15) 0.2620(7) 0.266(9) Uani 0.7 1 d D U P E 1
C98B C 0.7375(13) 1.0294(10) 0.2529(6) 0.204(7) Uani 0.7 1 d D U P E 1
C97B C 0.6571(11) 1.0705(11) 0.2446(6) 0.230(8) Uani 0.7 1 d D U P E 1
H97A H 0.607073 1.042648 0.269776 0.346 Uiso 0.7 1 calc R U P E 1
H97B H 0.625135 1.055696 0.206765 0.346 Uiso 0.7 1 calc R U P E 1
H97C H 0.684264 1.140963 0.251582 0.346 Uiso 0.7 1 calc R U P E 1
N27A N 0.9174(19) 0.8454(18) 0.2800(13) 0.208(9) Uani 0.3 1 d D U P F 2
C98A C 0.874(2) 0.900(2) 0.2787(12) 0.177(9) Uani 0.3 1 d D U P F 2
C97A C 0.844(3) 0.986(2) 0.2880(16) 0.205(12) Uani 0.3 1 d D U P F 2
H97D H 0.810388 1.000273 0.253816 0.308 Uiso 0.3 1 calc R U P F 2
H97E H 0.903792 1.041020 0.300240 0.308 Uiso 0.3 1 calc R U P F 2
H97F H 0.797466 0.973335 0.316079 0.308 Uiso 0.3 1 calc R U P F 2
F13B F 0.6872(12) 0.1306(12) 0.1468(7) 0.188(5) Uani 0.3 1 d D U P B 2
F11B F 0.6531(11) 0.3166(13) 0.3512(4) 0.132(5) Uani 0.3 1 d D U P A 2
F10B F 0.5566(6) 0.2645(7) 0.4084(5) 0.126(3) Uani 0.3 1 d D U P A 2
F12B F 0.6400(11) 0.4151(7) 0.4151(6) 0.133(4) Uani 0.3 1 d D U P A 2
F16B F 0.7085(14) 0.2396(12) 0.0827(7) 0.136(7) Uani 0.3 1 d D U P B 2
F14B F 0.5965(14) 0.1006(13) 0.0655(7) 0.200(6) Uani 0.3 1 d D U P B 2
F5A F 0.1647(5) 0.8987(5) 0.1474(3) 0.158(3) Uani 0.7 1 d . . P G 1
F6A F 0.0353(3) 0.8805(3) 0.08358(14) 0.1776(18) Uani 1 1 d D . . . .
F8A F 0.0681(6) 0.7528(5) 0.1157(4) 0.171(3) Uani 0.7 1 d D . P G 1
F7A F 0.1714(6) 0.8387(5) 0.0635(3) 0.184(3) Uani 0.7 1 d D . P G 1
B2A B 0.1058(5) 0.8455(4) 0.1041(3) 0.121(2) Uani 1 1 d . . . . .
C99B C -0.0099(15) 0.7699(18) 0.3940(11) 0.121(6) Uani 0.22 1 d D U P H 2
H99D H -0.005951 0.759876 0.354899 0.182 Uiso 0.22 1 calc R U P H 2
H99E H -0.068801 0.719862 0.405013 0.182 Uiso 0.22 1 calc R U P H 2
H99F H 0.051287 0.765585 0.415170 0.182 Uiso 0.22 1 calc R U P H 2
C1A C -0.017(3) 0.843(2) 0.4019(16) 0.178(9) Uani 0.22 1 d D U P H 2
N28B N -0.038(3) 0.886(3) 0.4505(15) 0.242(11) Uani 0.22 1 d D U P H 2
F7B F 0.0641(11) 0.8184(11) 0.1656(6) 0.157(4) Uani 0.3 1 d D U P G 2
F6B F 0.1831(11) 0.9152(13) 0.1147(8) 0.183(7) Uani 0.3 1 d D U P G 2
F8B F 0.0938(15) 0.7613(11) 0.0863(8) 0.160(7) Uani 0.3 1 d D U P G 2
N24B N 0.6400(4) 0.6861(4) 0.1925(2) 0.1090(15) Uani 0.75 1 d D U P C 2
C92B C 0.7150(4) 0.6480(5) 0.1899(3) 0.1128(16) Uani 0.75 1 d D U P C 2
H92B H 0.710118 0.590210 0.208481 0.135 Uiso 0.75 1 calc R U P C 2
C90B C 0.7941(6) 0.7606(8) 0.1341(4) 0.131(2) Uani 0.75 1 d D U P C 2
H90B H 0.847517 0.786132 0.112381 0.157 Uiso 0.75 1 calc R U P C 2
C89B C 0.7199(6) 0.8044(5) 0.1334(3) 0.122(2) Uani 0.75 1 d D U P C 2
H89B H 0.721317 0.857643 0.111290 0.146 Uiso 0.75 1 calc R U P C 2
C91B C 0.7948(4) 0.6846(5) 0.1636(3) 0.1069(15) Uani 0.75 1 d D U P C 2
H91B H 0.848878 0.658566 0.165617 0.128 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 80.08(9) . . ?
N8 Fe0A N1 98.43(10) . . ?
N8 Fe0A N3 101.28(9) . . ?
N8 Fe0A N9 79.79(9) . . ?
N7 Fe0A N9 159.84(9) . . ?
N1 Fe0A N7 94.17(9) . . ?
N1 Fe0A N9 87.88(9) . . ?
N2 Fe0A N8 173.93(9) . . ?
N2 Fe0A N7 94.01(9) . . ?
N2 Fe0A N1 80.52(10) . . ?
N2 Fe0A N3 79.78(9) . . ?
N2 Fe0A N9 106.10(9) . . ?
N3 Fe0A N7 88.33(9) . . ?
N3 Fe0A N1 160.26(9) . . ?
N3 Fe0A N9 96.49(9) . . ?
N16 Fe0B N18 160.09(10) . . ?
N17 Fe0B N16 80.37(10) . . ?
N17 Fe0B N18 79.73(11) . . ?
N17 Fe0B N19 97.91(11) . . ?
N17 Fe0B N21 101.39(10) . . ?
N19 Fe0B N16 87.48(9) . . ?
N19 Fe0B N18 94.68(10) . . ?
N19 Fe0B N21 160.70(11) . . ?
N21 Fe0B N16 96.04(9) . . ?
N21 Fe0B N18 88.44(10) . . ?
N20 Fe0B N16 105.27(10) . . ?
N20 Fe0B N18 94.60(11) . . ?
N20 Fe0B N17 174.10(10) . . ?
N20 Fe0B N19 80.81(12) . . ?
N20 Fe0B N21 79.96(11) . . ?
N14 Fe0C N15 77.17(9) . . ?
N14 Fe0C N10 120.82(8) . . ?
N14 Fe0C N12 88.29(9) . . ?
N14 Fe0C N13 72.61(10) . . ?
N15 Fe0C N10 102.10(9) . . ?
N15 Fe0C N12 91.16(9) . . ?
N15 Fe0C N13 149.67(9) . . ?
N11 Fe0C N14 151.14(9) . . ?
N11 Fe0C N15 123.82(9) . . ?
N11 Fe0C N10 77.17(9) . . ?
N11 Fe0C N12 73.01(9) . . ?
N11 Fe0C N13 85.48(9) . . ?
N10 Fe0C N12 149.89(8) . . ?
N10 Fe0C N13 91.29(9) . . ?
N12 Fe0C N13 90.46(10) . . ?
C29 N8 Fe0A 119.76(18) . . ?
C33 N8 Fe0A 120.22(18) . . ?
C33 N8 C29 120.0(2) . . ?
C28 N7 Fe0A 114.53(17) . . ?
C24 N7 Fe0A 127.66(19) . . ?
C24 N7 C28 117.7(2) . . ?
C5 N1 Fe0A 114.4(2) . . ?
C1 N1 Fe0A 126.8(2) . . ?
C1 N1 C5 118.7(3) . . ?
C6 N2 Fe0A 119.07(19) . . ?
C6 N2 C10 120.7(2) . . ?
C10 N2 Fe0A 119.16(18) . . ?
C56 N14 Fe0C 116.59(18) . . ?
C56 N14 C52 120.8(2) . . ?
C52 N14 Fe0C 120.8(2) . . ?
N3 N4 H4 124.3 . . ?
N3 N4 C13 111.5(2) . . ?
C13 N4 H4 124.3 . . ?
N16 N15 Fe0C 140.15(16) . . ?
N16 N15 C57 106.8(2) . . ?
C57 N15 Fe0C 112.61(18) . . ?
N4 N3 Fe0A 139.30(17) . . ?
N4 N3 C11 105.5(2) . . ?
C11 N3 Fe0A 114.94(18) . . ?
N21 N22 H22 124.3 . . ?
N21 N22 C82 111.4(2) . . ?
C82 N22 H22 124.3 . . ?
C41 N11 Fe0C 120.34(19) . . ?
C37 N11 Fe0C 116.99(18) . . ?
C37 N11 C41 120.8(2) . . ?
C14 N5 C18 118.3(2) . . ?
N15 N16 Fe0B 137.84(17) . . ?
N15 N16 C59 108.1(2) . . ?
C59 N16 Fe0B 112.13(18) . . ?
N9 N10 Fe0C 139.85(16) . . ?
N9 N10 C36 106.8(2) . . ?
C36 N10 Fe0C 112.24(17) . . ?
C69 N18 Fe0B 127.2(2) . . ?
C69 N18 C65 118.4(3) . . ?
C65 N18 Fe0B 114.2(2) . . ?
N10 N9 Fe0A 138.14(16) . . ?
N10 N9 C34 107.5(2) . . ?
C34 N9 Fe0A 112.61(17) . . ?
C60 N17 Fe0B 119.40(19) . . ?
C64 N17 Fe0B 120.1(2) . . ?
C64 N17 C60 120.4(3) . . ?
C74 N19 Fe0B 114.3(2) . . ?
C70 N19 Fe0B 127.2(2) . . ?
C70 N19 C74 118.2(3) . . ?
N22 N21 Fe0B 138.39(18) . . ?
N22 N21 C80 106.1(2) . . ?
C80 N21 Fe0B 115.1(2) . . ?
C83 N23 C87 119.0(3) . . ?
C79 N20 Fe0B 118.8(2) . . ?
C75 N20 Fe0B 118.3(2) . . ?
C75 N20 C79 122.0(3) . . ?
C42 N12 Fe0C 115.1(2) . . ?
C46 N12 Fe0C 127.2(2) . . ?
C46 N12 C42 117.8(3) . . ?
C51 N13 Fe0C 114.8(2) . . ?
C47 N13 Fe0C 127.3(2) . . ?
C47 N13 C51 117.5(3) . . ?
N3 C11 C10 113.9(2) . . ?
N3 C11 C12 110.3(2) . . ?
C12 C11 C10 135.8(2) . . ?
N2 C6 C5 111.7(2) . . ?
N2 C6 C7 120.7(3) . . ?
C7 C6 C5 127.4(3) . . ?
N2 C10 C11 111.2(2) . . ?
N2 C10 C9 120.9(3) . . ?
C9 C10 C11 127.8(3) . . ?
N8 C29 C28 111.6(2) . . ?
N8 C29 C30 120.8(3) . . ?
C30 C29 C28 127.4(3) . . ?
C23 N6 C19 118.1(3) . . ?
N5 C18 C19 116.6(2) . . ?
N5 C18 C17 121.8(3) . . ?
C17 C18 C19 121.6(3) . . ?
N7 C28 C29 113.6(2) . . ?
N7 C28 C27 122.3(3) . . ?
C27 C28 C29 124.1(3) . . ?
N9 C34 C33 115.1(2) . . ?
N9 C34 C35 111.1(2) . . ?
C35 C34 C33 133.7(2) . . ?
N7 C24 H24 118.8 . . ?
N7 C24 C25 122.3(3) . . ?
C25 C24 H24 118.8 . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 H9 120.9 . . ?
N23 C83 C82 117.8(2) . . ?
N23 C83 C84 123.1(3) . . ?
C84 C83 C82 119.1(3) . . ?
N8 C33 C34 111.0(2) . . ?
N8 C33 C32 121.5(3) . . ?
C32 C33 C34 127.5(3) . . ?
N15 C57 C56 118.0(3) . . ?
N15 C57 C58 111.2(2) . . ?
C58 C57 C56 130.8(2) . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 118.9(3) . . ?
C31 C30 H30 120.5 . . ?
N6 C19 C18 116.8(3) . . ?
N6 C19 C20 121.2(3) . . ?
C20 C19 C18 122.0(3) . . ?
N5 C14 C13 117.3(2) . . ?
N5 C14 C15 122.6(3) . . ?
C15 C14 C13 120.1(3) . . ?
N14 C56 C57 114.0(2) . . ?
N14 C56 C55 121.9(3) . . ?
C55 C56 C57 124.1(3) . . ?
C11 C12 H12 127.4 . . ?
C13 C12 C11 105.3(2) . . ?
C13 C12 H12 127.4 . . ?
C33 C32 H32 120.9 . . ?
C31 C32 C33 118.1(3) . . ?
C31 C32 H32 120.9 . . ?
N4 C13 C14 121.5(2) . . ?
N4 C13 C12 107.4(2) . . ?
C12 C13 C14 131.1(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
N26 C96 C95 178.1(4) . . ?
N11 C41 C42 114.3(2) . . ?
N11 C41 C40 120.1(3) . . ?
C40 C41 C42 125.6(3) . . ?
N13 C51 C52 115.1(3) . . ?
N13 C51 C50 121.5(3) . . ?
C50 C51 C52 123.5(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C34 C35 H35 128.1 . . ?
C34 C35 C36 103.7(2) . . ?
C36 C35 H35 128.1 . . ?
N23 C87 C86 121.4(4) . . ?
N23 C87 C88 116.9(3) . . ?
C86 C87 C88 121.7(4) . . ?
N16 C59 C58 110.0(3) . . ?
N16 C59 C60 115.8(2) . . ?
C58 C59 C60 134.2(3) . . ?
C57 C58 C59 103.8(2) . . ?
C57 C58 H58 128.1 . . ?
C59 C58 H58 128.1 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
N1 C5 C6 113.7(3) . . ?
N1 C5 C4 121.2(3) . . ?
C4 C5 C6 125.1(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
N10 C36 C37 117.8(2) . . ?
C35 C36 N10 110.8(2) . . ?
C35 C36 C37 131.4(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 H7 120.8 . . ?
N14 C52 C51 114.8(3) . . ?
N14 C52 C53 120.5(3) . . ?
C53 C52 C51 124.7(3) . . ?
N11 C37 C36 113.9(2) . . ?
N11 C37 C38 121.2(3) . . ?
C38 C37 C36 124.9(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 H25 120.5 . . ?
N17 C60 C59 110.9(2) . . ?
N17 C60 C61 120.1(3) . . ?
C61 C60 C59 129.0(3) . . ?
N21 C80 C79 113.6(3) . . ?
N21 C80 C81 109.5(3) . . ?
C81 C80 C79 136.9(3) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 C60 119.1(3) . . ?
C62 C61 H61 120.4 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 117.9(3) . . ?
C16 C15 H15 121.0 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C56 C55 H55 121.2 . . ?
C54 C55 C56 117.6(3) . . ?
C54 C55 H55 121.2 . . ?
N12 C42 C41 115.2(3) . . ?
N12 C42 C43 121.6(3) . . ?
C43 C42 C41 123.1(3) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 C55 120.9(3) . . ?
C53 C54 H54 119.5 . . ?
N17 C64 C63 121.1(3) . . ?
N17 C64 C65 111.3(3) . . ?
C63 C64 C65 127.6(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 118.0(3) . . ?
C39 C38 H38 121.0 . . ?
N20 C79 C80 111.4(3) . . ?
N20 C79 C78 120.8(4) . . ?
C78 C79 C80 127.8(4) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 C64 118.9(3) . . ?
C62 C63 H63 120.5 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N18 C69 H69 118.9 . . ?
N18 C69 C68 122.3(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 120.3(3) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
N22 C82 C83 120.1(3) . . ?
N22 C82 C81 107.3(3) . . ?
C81 C82 C83 132.6(3) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.3(3) . . ?
C54 C53 H53 120.8 . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4A 120.4 . . ?
N18 C65 C64 114.3(3) . . ?
N18 C65 C66 121.5(3) . . ?
C66 C65 C64 124.2(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C41 C40 H40 120.6 . . ?
C39 C40 C41 118.8(3) . . ?
C39 C40 H40 120.6 . . ?
N19 C74 C75 113.2(3) . . ?
N19 C74 C73 121.2(4) . . ?
C73 C74 C75 125.7(4) . . ?
N19 C70 H70 118.8 . . ?
N19 C70 C71 122.5(4) . . ?
C71 C70 H70 118.8 . . ?
C51 C50 H50 120.5 . . ?
C49 C50 C51 119.1(3) . . ?
C49 C50 H50 120.5 . . ?
N20 C75 C74 112.8(3) . . ?
N20 C75 C76 118.6(4) . . ?
C76 C75 C74 128.5(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C83 C84 H84 121.6 . . ?
C85 C84 C83 116.8(4) . . ?
C85 C84 H84 121.6 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.5(4) . . ?
C48 C49 H49 119.8 . . ?
C21 C22 H22A 121.5 . . ?
C21 C22 C23 117.0(3) . . ?
C23 C22 H22A 121.5 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.8(4) . . ?
C67 C66 H66 120.1 . . ?
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 124.6(3) . . ?
C48 C47 H47 117.7 . . ?
C49 C48 C47 116.9(4) . . ?
C49 C48 H48 121.6 . . ?
C47 C48 H48 121.6 . . ?
N12 C46 H46 118.0 . . ?
N12 C46 C45 123.9(3) . . ?
C45 C46 H46 118.0 . . ?
C84 C85 H85 119.8 . . ?
C84 C85 C86 120.5(3) . . ?
C86 C85 H85 119.8 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 118.9(3) . . ?
C68 C67 H67 120.5 . . ?
N25 C94 C93 179.8(9) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 C74 118.9(4) . . ?
C72 C73 H73 120.5 . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 120.9(4) . . ?
C79 C78 H78 121.0 . . ?
C77 C78 C79 117.9(4) . . ?
C77 C78 H78 121.0 . . ?
C69 C68 H68 120.4 . . ?
C67 C68 C69 119.2(4) . . ?
C67 C68 H68 120.4 . . ?
C87 C86 C85 119.2(4) . . ?
C87 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
N6 C23 C22 124.3(4) . . ?
N6 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C73 C72 H72 120.2 . . ?
C71 C72 C73 119.6(4) . . ?
C71 C72 H72 120.2 . . ?
C44 C45 C46 117.7(3) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.7(4) . . ?
C77 C76 H76 120.1 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.5(4) . . ?
C72 C71 H71 120.2 . . ?
F9 B3 F12A 107.1(3) . . ?
F9 B3 F10B 104.7(5) . . ?
F11A B3 F9 111.9(4) . . ?
F11A B3 F12A 102.6(4) . . ?
F10A B3 F9 111.2(4) . . ?
F10A B3 F11A 116.0(5) . . ?
F10A B3 F12A 107.2(5) . . ?
F11B B3 F9 115.1(5) . . ?
F11B B3 F10B 94.6(9) . . ?
F12B B3 F9 120.0(6) . . ?
F12B B3 F11B 114.8(9) . . ?
F12B B3 F10B 102.5(8) . . ?
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 . . ?
C89A C90A C91A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C90A C89A C88 120.0 . . ?
C88 C89A H89A 120.0 . . ?
C89A C88 C87 116.7(5) . . ?
C89A C88 N24A 120.0 . . ?
N24A C88 C87 121.5(5) . . ?
N24B C88 C87 117.9(3) . . ?
N24B C88 C89B 117.7(5) . . ?
C89B C88 C87 123.9(4) . . ?
C88 N24A C92A 120.0 . . ?
F2 B1 F1 108.8(4) . . ?
F4 B1 F2 109.3(3) . . ?
F4 B1 F1 105.7(3) . . ?
F3 B1 F2 110.5(3) . . ?
F3 B1 F4 113.7(4) . . ?
F3 B1 F1 108.6(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 112.3(7) . . ?
F15A B4 F14A 117.3(5) . . ?
F15A B4 F16A 103.4(6) . . ?
F15A B4 F13B 90.0(8) . . ?
F13A B4 F14A 112.4(7) . . ?
F13A B4 F16A 105.2(6) . . ?
F14A B4 F16A 104.7(6) . . ?
F16B B4 F15A 122.3(10) . . ?
F16B B4 F13B 106.8(11) . . ?
F14B B4 F15A 108.5(10) . . ?
F14B B4 F13B 109.6(12) . . ?
F14B B4 F16B 116.0(12) . . ?
N28A C100 C99A 170.5(14) . . ?
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 169(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 163(3) . . ?
C98A C97A H97D 109.5 . . ?
C98A C97A H97E 109.5 . . ?
C98A C97A H97F 109.5 . . ?
H97D C97A H97E 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
F5A B2A F7A 107.2(7) . . ?
F6A B2A F5A 113.5(4) . . ?
F6A B2A F8A 112.0(7) . . ?
F6A B2A F7A 111.3(6) . . ?
F6A B2A F7B 97.8(6) . . ?
F8A B2A F5A 111.0(8) . . ?
F8A B2A F7A 100.9(5) . . ?
F6B B2A F6A 106.7(11) . . ?
F6B B2A F7B 103.7(10) . . ?
F6B B2A F8B 130.5(14) . . ?
F8B B2A F6A 113.6(10) . . ?
F8B B2A F7B 98.3(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 130(4) . . ?
C88 N24B C92B 119.9(4) . . ?
N24B C92B H92B 117.4 . . ?
C91B C92B N24B 125.3(6) . . ?
C91B C92B H92B 117.4 . . ?
C89B C90B H90B 118.1 . . ?
C91B C90B H90B 118.1 . . ?
C91B C90B C89B 123.7(7) . . ?
C88 C89B H89B 121.2 . . ?
C90B C89B C88 117.6(6) . . ?
C90B C89B H89B 121.2 . . ?
C92B C91B C90B 115.3(6) . . ?
C92B C91B H91B 122.4 . . ?
C90B C91B H91B 122.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe0A N8 1.908(2) . ?
Fe0A N7 2.003(2) . ?
Fe0A N1 1.982(2) . ?
Fe0A N2 1.904(2) . ?
Fe0A N3 1.973(2) . ?
Fe0A N9 2.020(2) . ?
Fe0B N16 2.006(2) . ?
Fe0B N18 2.007(2) . ?
Fe0B N17 1.906(2) . ?
Fe0B N19 1.978(3) . ?
Fe0B N21 1.979(2) . ?
Fe0B N20 1.892(2) . ?
Fe0C N14 2.123(2) . ?
Fe0C N15 2.147(2) . ?
Fe0C N11 2.117(2) . ?
Fe0C N10 2.152(2) . ?
Fe0C N12 2.269(3) . ?
Fe0C N13 2.298(3) . ?
F2 B1 1.377(5) . ?
F4 B1 1.366(5) . ?
F9 B3 1.354(4) . ?
F1 B1 1.394(5) . ?
N8 C29 1.352(3) . ?
N8 C33 1.344(3) . ?
F3 B1 1.343(5) . ?
N7 C28 1.368(3) . ?
N7 C24 1.347(3) . ?
F11A B3 1.347(6) . ?
F15A B4 1.313(6) . ?
N1 C5 1.365(4) . ?
N1 C1 1.340(4) . ?
N2 C6 1.344(4) . ?
N2 C10 1.353(4) . ?
N14 C56 1.332(4) . ?
N14 C52 1.342(4) . ?
N4 H4 0.8800 . ?
N4 N3 1.334(3) . ?
N4 C13 1.350(3) . ?
N15 N16 1.349(3) . ?
N15 C57 1.370(3) . ?
F13A B4 1.324(9) . ?
N3 C11 1.361(3) . ?
N22 H22 0.8800 . ?
N22 N21 1.335(3) . ?
N22 C82 1.354(3) . ?
N11 C41 1.345(4) . ?
N11 C37 1.334(4) . ?
N5 C18 1.346(4) . ?
N5 C14 1.343(4) . ?
N16 C59 1.369(3) . ?
F14A B4 1.346(7) . ?
N10 N9 1.354(3) . ?
N10 C36 1.378(3) . ?
N18 C69 1.337(4) . ?
N18 C65 1.359(4) . ?
N9 C34 1.364(3) . ?
F10A B3 1.310(5) . ?
N17 C60 1.357(4) . ?
N17 C64 1.347(4) . ?
N19 C74 1.368(4) . ?
N19 C70 1.341(4) . ?
N21 C80 1.349(4) . ?
F12A B3 1.400(5) . ?
N23 C83 1.329(4) . ?
N23 C87 1.358(4) . ?
N20 C79 1.362(4) . ?
N20 C75 1.350(4) . ?
N12 C42 1.349(4) . ?
N12 C46 1.327(4) . ?
N13 C51 1.351(4) . ?
N13 C47 1.332(4) . ?
N26 C96 1.123(5) . ?
C11 C10 1.447(4) . ?
C11 C12 1.382(4) . ?
C6 C5 1.459(4) . ?
C6 C7 1.392(4) . ?
C10 C9 1.390(4) . ?
C29 C28 1.470(4) . ?
C29 C30 1.381(4) . ?
N6 C19 1.334(4) . ?
N6 C23 1.329(5) . ?
C18 C19 1.495(4) . ?
C18 C17 1.378(4) . ?
C28 C27 1.380(4) . ?
C34 C33 1.454(4) . ?
C34 C35 1.374(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(5) . ?
C83 C82 1.471(5) . ?
C83 C84 1.409(4) . ?
C33 C32 1.395(4) . ?
C57 C56 1.462(4) . ?
C57 C58 1.373(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(5) . ?
C19 C20 1.387(4) . ?
C14 C13 1.463(4) . ?
C14 C15 1.396(4) . ?
C56 C55 1.393(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.369(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.373(5) . ?
C96 C95 1.435(6) . ?
C41 C42 1.477(4) . ?
C41 C40 1.400(4) . ?
C51 C52 1.469(5) . ?
C51 C50 1.386(5) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.377(4) . ?
C87 C86 1.368(5) . ?
C87 C88 1.485(5) . ?
C59 C58 1.385(4) . ?
C59 C60 1.438(4) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.372(5) . ?
C5 C4 1.391(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.360(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(5) . ?
C36 C37 1.458(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(5) . ?
C52 C53 1.402(4) . ?
C37 C38 1.406(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(5) . ?
C60 C61 1.394(4) . ?
F16A B4 1.419(8) . ?
C80 C79 1.452(5) . ?
C80 C81 1.402(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.373(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(5) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.381(5) . ?
C42 C43 1.389(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.379(6) . ?
C64 C63 1.381(5) . ?
C64 C65 1.460(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.361(5) . ?
C79 C78 1.389(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.377(5) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.394(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.364(5) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.384(5) . ?
N25 C94 1.132(7) . ?
C65 C66 1.392(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.370(5) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.373(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.373(5) . ?
C74 C75 1.440(5) . ?
C74 C73 1.392(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.378(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.375(6) . ?
C75 C76 1.403(5) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.371(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.368(6) . ?
C22 H22A 0.9500 . ?
C22 C23 1.374(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.369(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.382(5) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.388(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.395(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.378(6) . ?
C94 C93 1.450(9) . ?
C73 H73 0.9500 . ?
C73 C72 1.383(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(7) . ?
C77 C76 1.382(7) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.359(7) . ?
C45 H45 0.9500 . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
B3 F11B 1.316(9) . ?
B3 F10B 1.462(9) . ?
B3 F12B 1.261(8) . ?
C92A H92A 0.9500 . ?
C92A C91A 1.3900 . ?
C92A N24A 1.3900 . ?
C91A H91A 0.9500 . ?
C91A C90A 1.3900 . ?
C90A H90A 0.9500 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9500 . ?
C89A C88 1.3900 . ?
C88 N24A 1.3900 . ?
C88 N24B 1.342(6) . ?
C88 C89B 1.404(7) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
B4 F13B 1.479(12) . ?
B4 F16B 1.291(13) . ?
B4 F14B 1.229(15) . ?
N28A C100 1.119(7) . ?
C100 C99A 1.410(8) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.127(8) . ?
C98B C97B 1.438(9) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
N27A C98A 1.145(9) . ?
C98A C97A 1.463(9) . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
F5A B2A 1.345(7) . ?
F6A B2A 1.313(5) . ?
F8A B2A 1.330(9) . ?
F7A B2A 1.450(9) . ?
B2A F7B 1.688(15) . ?
B2A F6B 1.232(15) . ?
B2A F8B 1.248(14) . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C99B C1A 1.116(19) . ?
C1A N28B 1.44(2) . ?
N24B C92B 1.346(7) . ?
C92B H92B 0.9500 . ?
C92B C91B 1.321(8) . ?
C90B H90B 0.9500 . ?
C90B C89B 1.386(9) . ?
C90B C91B 1.333(10) . ?
C89B H89B 0.9500 . ?
C91B H91B 0.9500 . ?
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 1.8(3) . . . . ?
Fe0A N8 C29 C30 178.4(2) . . . . ?
Fe0A N8 C33 C34 0.4(3) . . . . ?
Fe0A N8 C33 C32 -179.3(2) . . . . ?
Fe0A N7 C28 C29 -6.5(3) . . . . ?
Fe0A N7 C28 C27 174.0(2) . . . . ?
Fe0A N7 C24 C25 -174.0(2) . . . . ?
Fe0A N1 C5 C6 -6.5(3) . . . . ?
Fe0A N1 C5 C4 174.2(2) . . . . ?
Fe0A N1 C1 C2 -174.9(2) . . . . ?
Fe0A N2 C6 C5 -7.4(3) . . . . ?
Fe0A N2 C6 C7 168.2(2) . . . . ?
Fe0A N2 C10 C11 9.2(3) . . . . ?
Fe0A N2 C10 C9 -167.3(2) . . . . ?
Fe0A N3 C11 C10 -5.8(3) . . . . ?
Fe0A N3 C11 C12 173.42(17) . . . . ?
Fe0A N9 C34 C33 -12.5(3) . . . . ?
Fe0A N9 C34 C35 165.67(18) . . . . ?
Fe0B N16 C59 C58 165.48(17) . . . . ?
Fe0B N16 C59 C60 -13.2(3) . . . . ?
Fe0B N18 C69 C68 -174.4(3) . . . . ?
Fe0B N18 C65 C64 -5.9(3) . . . . ?
Fe0B N18 C65 C66 174.9(2) . . . . ?
Fe0B N17 C60 C59 0.0(3) . . . . ?
Fe0B N17 C60 C61 -179.1(2) . . . . ?
Fe0B N17 C64 C63 179.5(2) . . . . ?
Fe0B N17 C64 C65 2.0(3) . . . . ?
Fe0B N19 C74 C75 -7.5(3) . . . . ?
Fe0B N19 C74 C73 172.8(2) . . . . ?
Fe0B N19 C70 C71 -172.0(3) . . . . ?
Fe0B N21 C80 C79 -6.9(3) . . . . ?
Fe0B N21 C80 C81 172.75(18) . . . . ?
Fe0B N20 C79 C80 9.0(3) . . . . ?
Fe0B N20 C79 C78 -168.8(3) . . . . ?
Fe0B N20 C75 C74 -7.1(3) . . . . ?
Fe0B N20 C75 C76 169.4(2) . . . . ?
Fe0C N14 C56 C57 -14.1(3) . . . . ?
Fe0C N14 C56 C55 163.2(2) . . . . ?
Fe0C N14 C52 C51 16.2(3) . . . . ?
Fe0C N14 C52 C53 -163.7(2) . . . . ?
Fe0C N15 N16 Fe0B 27.8(4) . . . . ?
Fe0C N15 N16 C59 -169.94(19) . . . . ?
Fe0C N15 C57 C56 -6.8(3) . . . . ?
Fe0C N15 C57 C58 173.54(17) . . . . ?
Fe0C N11 C41 C42 16.5(3) . . . . ?
Fe0C N11 C41 C40 -163.6(3) . . . . ?
Fe0C N11 C37 C36 -13.7(3) . . . . ?
Fe0C N11 C37 C38 164.1(2) . . . . ?
Fe0C N10 N9 Fe0A 32.5(4) . . . . ?
Fe0C N10 N9 C34 -164.6(2) . . . . ?
Fe0C N10 C36 C35 169.74(18) . . . . ?
Fe0C N10 C36 C37 -10.4(3) . . . . ?
Fe0C N12 C42 C41 -2.1(3) . . . . ?
Fe0C N12 C42 C43 179.9(2) . . . . ?
Fe0C N12 C46 C45 179.4(3) . . . . ?
Fe0C N13 C51 C52 6.3(4) . . . . ?
Fe0C N13 C51 C50 -172.6(3) . . . . ?
Fe0C N13 C47 C48 170.1(3) . . . . ?
N8 C29 C28 N7 3.2(3) . . . . ?
N8 C29 C28 C27 -177.3(3) . . . . ?
N8 C29 C30 C31 0.9(4) . . . . ?
N8 C33 C32 C31 0.9(4) . . . . ?
N7 C28 C27 C26 1.1(5) . . . . ?
N7 C24 C25 C26 0.0(5) . . . . ?
N1 C5 C4 C3 1.2(5) . . . . ?
N1 C1 C2 C3 1.2(5) . . . . ?
N2 C6 C5 N1 8.8(3) . . . . ?
N2 C6 C5 C4 -172.0(3) . . . . ?
N2 C6 C7 C8 -0.7(4) . . . . ?
N2 C10 C9 C8 -1.0(4) . . . . ?
N14 C56 C55 C54 0.8(4) . . . . ?
N14 C52 C53 C54 1.4(5) . . . . ?
N4 N3 C11 C10 179.3(2) . . . . ?
N4 N3 C11 C12 -1.5(3) . . . . ?
N15 N16 C59 C58 -1.7(3) . . . . ?
N15 N16 C59 C60 179.6(2) . . . . ?
N15 C57 C56 N14 13.9(3) . . . . ?
N15 C57 C56 C55 -163.3(3) . . . . ?
N15 C57 C58 C59 -0.7(3) . . . . ?
N3 N4 C13 C14 179.7(2) . . . . ?
N3 N4 C13 C12 -0.3(3) . . . . ?
N3 C11 C10 N2 -1.8(3) . . . . ?
N3 C11 C10 C9 174.4(3) . . . . ?
N3 C11 C12 C13 1.3(3) . . . . ?
N22 N21 C80 C79 179.1(2) . . . . ?
N22 N21 C80 C81 -1.2(3) . . . . ?
N11 C41 C42 N12 -8.6(4) . . . . ?
N11 C41 C42 C43 169.3(3) . . . . ?
N11 C41 C40 C39 0.3(5) . . . . ?
N11 C37 C38 C39 -0.2(5) . . . . ?
N5 C18 C19 N6 -10.1(4) . . . . ?
N5 C18 C19 C20 169.8(3) . . . . ?
N5 C18 C17 C16 -1.0(5) . . . . ?
N5 C14 C13 N4 30.7(4) . . . . ?
N5 C14 C13 C12 -149.3(3) . . . . ?
N5 C14 C15 C16 -2.9(5) . . . . ?
N16 Fe0B N20 C79 -103.6(2) . . . . ?
N16 Fe0B N20 C75 87.3(2) . . . . ?
N16 N15 C57 C56 179.3(2) . . . . ?
N16 N15 C57 C58 -0.4(3) . . . . ?
N16 C59 C58 C57 1.4(3) . . . . ?
N16 C59 C60 N17 9.0(3) . . . . ?
N16 C59 C60 C61 -172.0(3) . . . . ?
N10 N9 C34 C33 179.8(2) . . . . ?
N10 N9 C34 C35 -2.1(3) . . . . ?
N10 C36 C37 N11 16.1(4) . . . . ?
N10 C36 C37 C38 -161.6(3) . . . . ?
N18 Fe0B N20 C79 77.5(2) . . . . ?
N18 Fe0B N20 C75 -91.5(2) . . . . ?
N18 C69 C68 C67 -0.3(6) . . . . ?
N18 C65 C66 C67 0.6(5) . . . . ?
N9 N10 C36 C35 -0.7(3) . . . . ?
N9 N10 C36 C37 179.1(2) . . . . ?
N9 C34 C33 N8 8.2(3) . . . . ?
N9 C34 C33 C32 -172.1(3) . . . . ?
N9 C34 C35 C36 1.5(3) . . . . ?
N17 C60 C61 C62 -0.4(4) . . . . ?
N17 C64 C63 C62 -0.4(5) . . . . ?
N17 C64 C65 N18 2.7(4) . . . . ?
N17 C64 C65 C66 -178.1(3) . . . . ?
N19 Fe0B N20 C79 171.5(2) . . . . ?
N19 Fe0B N20 C75 2.5(2) . . . . ?
N19 C74 C75 N20 9.3(4) . . . . ?
N19 C74 C75 C76 -166.9(3) . . . . ?
N19 C74 C73 C72 0.3(5) . . . . ?
N19 C70 C71 C72 -0.4(6) . . . . ?
N21 Fe0B N20 C79 -10.1(2) . . . . ?
N21 Fe0B N20 C75 -179.1(2) . . . . ?
N21 N22 C82 C83 -179.0(2) . . . . ?
N21 N22 C82 C81 0.1(3) . . . . ?
N21 C80 C79 N20 -0.9(3) . . . . ?
N21 C80 C79 C78 176.7(3) . . . . ?
N21 C80 C81 C82 1.3(3) . . . . ?
N23 C83 C82 N22 32.5(4) . . . . ?
N23 C83 C82 C81 -146.4(3) . . . . ?
N23 C83 C84 C85 -2.1(5) . . . . ?
N23 C87 C86 C85 -1.8(7) . . . . ?
N23 C87 C88 C89A 146.8(7) . . . . ?
N23 C87 C88 N24A -48.4(7) . . . . ?
N23 C87 C88 N24B 0.8(6) . . . . ?
N23 C87 C88 C89B 172.3(5) . . . . ?
N20 C79 C78 C77 0.1(5) . . . . ?
N20 C75 C76 C77 -1.2(5) . . . . ?
N12 C42 C43 C44 1.8(5) . . . . ?
N12 C46 C45 C44 -0.8(6) . . . . ?
N13 C51 C52 N14 -14.2(4) . . . . ?
N13 C51 C52 C53 165.7(3) . . . . ?
N13 C51 C50 C49 0.8(6) . . . . ?
N13 C47 C48 C49 2.1(7) . . . . ?
C11 C10 C9 C8 -177.0(3) . . . . ?
C11 C12 C13 N4 -0.6(3) . . . . ?
C11 C12 C13 C14 179.4(3) . . . . ?
C6 N2 C10 C11 177.1(2) . . . . ?
C6 N2 C10 C9 0.6(4) . . . . ?
C6 C5 C4 C3 -178.0(3) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C10 N2 C6 C5 -175.3(2) . . . . ?
C10 N2 C6 C7 0.3(4) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C10 C9 C8 C7 0.6(5) . . . . ?
C29 N8 C33 C34 178.1(2) . . . . ?
C29 N8 C33 C32 -1.6(4) . . . . ?
C29 C28 C27 C26 -178.4(3) . . . . ?
C29 C30 C31 C32 -1.6(5) . . . . ?
N6 C19 C20 C21 -2.5(5) . . . . ?
C18 N5 C14 C13 -177.6(2) . . . . ?
C18 N5 C14 C15 2.1(4) . . . . ?
C18 C19 C20 C21 177.7(3) . . . . ?
C18 C17 C16 C15 0.2(5) . . . . ?
C28 N7 C24 C25 1.6(4) . . . . ?
C28 C29 C30 C31 176.8(3) . . . . ?
C28 C27 C26 C25 0.6(5) . . . . ?
C34 C33 C32 C31 -178.7(3) . . . . ?
C34 C35 C36 N10 -0.5(3) . . . . ?
C34 C35 C36 C37 179.7(3) . . . . ?
C24 N7 C28 C29 177.4(2) . . . . ?
C24 N7 C28 C27 -2.2(4) . . . . ?
C24 C25 C26 C27 -1.1(5) . . . . ?
C83 N23 C87 C86 -0.9(5) . . . . ?
C83 N23 C87 C88 178.8(3) . . . . ?
C83 C84 C85 C86 -0.7(7) . . . . ?
C33 N8 C29 C28 -175.9(2) . . . . ?
C33 N8 C29 C30 0.6(4) . . . . ?
C33 C34 C35 C36 179.2(3) . . . . ?
C33 C32 C31 C30 0.7(5) . . . . ?
C57 N15 N16 Fe0B -161.0(2) . . . . ?
C57 N15 N16 C59 1.3(3) . . . . ?
C57 C56 C55 C54 177.8(3) . . . . ?
C30 C29 C28 N7 -173.1(3) . . . . ?
C30 C29 C28 C27 6.5(5) . . . . ?
C19 N6 C23 C22 2.0(8) . . . . ?
C19 C18 C17 C16 179.6(3) . . . . ?
C19 C20 C21 C22 2.1(6) . . . . ?
C14 N5 C18 C19 179.2(2) . . . . ?
C14 N5 C18 C17 -0.1(4) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C56 N14 C52 C51 -179.8(2) . . . . ?
C56 N14 C52 C53 0.3(4) . . . . ?
C56 C57 C58 C59 179.7(3) . . . . ?
C56 C55 C54 C53 1.0(5) . . . . ?
C12 C11 C10 N2 179.3(3) . . . . ?
C12 C11 C10 C9 -4.5(5) . . . . ?
C13 N4 N3 Fe0A -171.8(2) . . . . ?
C13 N4 N3 C11 1.1(3) . . . . ?
C13 C14 C15 C16 176.8(3) . . . . ?
C41 N11 C37 C36 -178.1(2) . . . . ?
C41 N11 C37 C38 -0.3(4) . . . . ?
C41 C42 C43 C44 -176.0(3) . . . . ?
C41 C40 C39 C38 -0.8(6) . . . . ?
C51 N13 C47 C48 -2.0(6) . . . . ?
C51 C52 C53 C54 -178.4(3) . . . . ?
C51 C50 C49 C48 -0.7(7) . . . . ?
C35 C34 C33 N8 -169.4(3) . . . . ?
C35 C34 C33 C32 10.3(5) . . . . ?
C35 C36 C37 N11 -164.1(3) . . . . ?
C35 C36 C37 C38 18.2(5) . . . . ?
C87 N23 C83 C82 -176.6(3) . . . . ?
C87 N23 C83 C84 2.9(5) . . . . ?
C87 C88 N24A C92A -164.3(6) . . . . ?
C87 C88 N24B C92B 177.7(5) . . . . ?
C87 C88 C89B C90B -178.0(7) . . . . ?
C59 C60 C61 C62 -179.4(3) . . . . ?
C58 C57 C56 N14 -166.5(3) . . . . ?
C58 C57 C56 C55 16.3(5) . . . . ?
C58 C59 C60 N17 -169.4(3) . . . . ?
C58 C59 C60 C61 9.7(5) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C5 N1 C1 C2 1.0(4) . . . . ?
C5 C6 C7 C8 174.1(3) . . . . ?
C5 C4 C3 C2 1.0(6) . . . . ?
C21 C22 C23 N6 -2.4(8) . . . . ?
C1 N1 C5 C6 177.1(2) . . . . ?
C1 N1 C5 C4 -2.1(4) . . . . ?
C1 C2 C3 C4 -2.2(5) . . . . ?
C36 N10 N9 Fe0A -161.2(2) . . . . ?
C36 N10 N9 C34 1.7(3) . . . . ?
C36 C37 C38 C39 177.3(3) . . . . ?
C7 C6 C5 N1 -166.4(3) . . . . ?
C7 C6 C5 C4 12.8(5) . . . . ?
C52 N14 C56 C57 -178.8(2) . . . . ?
C52 N14 C56 C55 -1.5(4) . . . . ?
C52 C51 C50 C49 -178.0(4) . . . . ?
C37 N11 C41 C42 -179.6(3) . . . . ?
C37 N11 C41 C40 0.2(5) . . . . ?
C37 C38 C39 C40 0.8(6) . . . . ?
C60 N17 C64 C63 1.6(4) . . . . ?
C60 N17 C64 C65 -175.9(2) . . . . ?
C60 C59 C58 C57 179.8(3) . . . . ?
C60 C61 C62 C63 1.6(5) . . . . ?
C80 C79 C78 C77 -177.3(3) . . . . ?
C80 C81 C82 N22 -0.9(3) . . . . ?
C80 C81 C82 C83 178.2(3) . . . . ?
C15 C14 C13 N4 -149.0(3) . . . . ?
C15 C14 C13 C12 31.0(4) . . . . ?
C55 C54 C53 C52 -2.1(5) . . . . ?
C42 N12 C46 C45 1.7(6) . . . . ?
C42 C41 C40 C39 -179.9(3) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C64 N17 C60 C59 177.9(2) . . . . ?
C64 N17 C60 C61 -1.2(4) . . . . ?
C64 C63 C62 C61 -1.2(5) . . . . ?
C64 C65 C66 C67 -178.6(3) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
C79 N20 C75 C74 -175.8(3) . . . . ?
C79 N20 C75 C76 0.8(4) . . . . ?
C79 C80 C81 C82 -179.2(3) . . . . ?
C63 C64 C65 N18 -174.6(3) . . . . ?
C63 C64 C65 C66 4.6(5) . . . . ?
C69 N18 C65 C64 178.3(3) . . . . ?
C69 N18 C65 C66 -0.9(4) . . . . ?
C81 C80 C79 N20 179.6(3) . . . . ?
C81 C80 C79 C78 -2.8(6) . . . . ?
C82 N22 N21 Fe0B -171.1(2) . . . . ?
C82 N22 N21 C80 0.7(3) . . . . ?
C82 C83 C84 C85 177.4(3) . . . . ?
C65 N18 C69 C68 0.8(5) . . . . ?
C65 C64 C63 C62 176.7(3) . . . . ?
C65 C66 C67 C68 -0.1(6) . . . . ?
C17 C18 C19 N6 169.3(3) . . . . ?
C17 C18 C19 C20 -10.9(5) . . . . ?
C40 C41 C42 N12 171.6(3) . . . . ?
C40 C41 C42 C43 -10.5(5) . . . . ?
C74 N19 C70 C71 2.1(5) . . . . ?
C74 C75 C76 C77 174.7(4) . . . . ?
C74 C73 C72 C71 1.3(6) . . . . ?
C70 N19 C74 C75 177.7(3) . . . . ?
C70 N19 C74 C73 -2.0(4) . . . . ?
C50 C51 C52 N14 164.7(3) . . . . ?
C50 C51 C52 C53 -15.4(5) . . . . ?
C50 C49 C48 C47 -0.7(7) . . . . ?
C75 N20 C79 C80 177.6(2) . . . . ?
C75 N20 C79 C78 -0.2(4) . . . . ?
C75 C74 C73 C72 -179.3(3) . . . . ?
C84 C83 C82 N22 -147.1(3) . . . . ?
C84 C83 C82 C81 34.0(5) . . . . ?
C84 C85 C86 C87 2.6(7) . . . . ?
C66 C67 C68 C69 -0.1(6) . . . . ?
C47 N13 C51 C52 179.4(3) . . . . ?
C47 N13 C51 C50 0.5(5) . . . . ?
C46 N12 C42 C41 175.8(3) . . . . ?
C46 N12 C42 C43 -2.1(5) . . . . ?
C73 C74 C75 N20 -171.0(3) . . . . ?
C73 C74 C75 C76 12.8(5) . . . . ?
C73 C72 C71 C70 -1.3(6) . . . . ?
C78 C77 C76 C75 1.2(6) . . . . ?
C86 C87 C88 C89A -33.6(8) . . . . ?
C86 C87 C88 N24A 131.2(7) . . . . ?
C86 C87 C88 N24B -179.5(5) . . . . ?
C86 C87 C88 C89B -8.0(7) . . . . ?
C23 N6 C19 C18 -179.7(4) . . . . ?
C23 N6 C19 C20 0.5(6) . . . . ?
C76 C77 C78 C79 -0.6(6) . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C92A N24A C88 0.0 . . . . ?
C91A C90A C89A C88 0.0 . . . . ?
C90A C89A C88 C87 165.1(6) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 178.5(4) . . . . ?
C88 N24B C92B C91B 0.6(11) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -6.5(10) . . . . ?
N24B C92B C91B C90B -5.8(13) . . . . ?
C89B C88 N24B C92B 5.7(9) . . . . ?
C89B C90B C91B C92B 4.7(15) . . . . ?
C91B C90B C89B C88 1.3(15) . . . . ?
