#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713871.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_7713871
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                90.65(3)
_cell_angle_beta                 95.82(3)
_cell_angle_gamma                108.85(3)
_cell_formula_units_Z            2
_cell_length_a                   14.150(3)
_cell_length_b                   14.590(3)
_cell_length_c                   24.710(5)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    250
_cell_measurement_theta_max      22.655
_cell_measurement_theta_min      1.288
_cell_volume                     4798(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      250
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.907
_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  0.0133
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.907
_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            65862
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.655
_diffrn_reflns_theta_min         1.288
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.511
_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         1.298
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0041(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   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         17493
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0622
_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)+(0.1486P)²+0.4250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15182
_reflns_number_total             17493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_250k
_cod_original_cell_volume        4797.6(19)
_cod_database_code               7713871
_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 0.33407(3) 0.42798(3) 0.14954(2) 0.07554(13) Uani 1 1 d . . . . .
Fe0B Fe 0.24309(3) 0.57676(3) 0.37570(2) 0.07960(13) Uani 1 1 d . . . . .
Fe0C Fe 0.09797(3) 0.30564(3) 0.26626(2) 0.07973(14) Uani 1 1 d . . . . .
F2 F 0.1437(2) 0.0528(2) 0.43190(11) 0.1447(8) Uani 1 1 d . . . . .
F4 F 0.1782(2) 0.0291(2) 0.51923(11) 0.1551(10) Uani 1 1 d . . . . .
F9 F 0.7214(2) 0.3090(3) 0.43496(11) 0.1580(11) Uani 1 1 d D . . . .
F1 F 0.3003(2) 0.1118(3) 0.47431(15) 0.1732(12) Uani 1 1 d . . . . .
N8 N 0.33736(17) 0.54248(15) 0.11194(8) 0.0801(5) Uani 1 1 d . . . . .
F3 F 0.1873(4) 0.1779(3) 0.49144(18) 0.222(2) Uani 1 1 d . . . . .
N7 N 0.45689(17) 0.44696(17) 0.11114(9) 0.0831(5) Uani 1 1 d . . . . .
F11A F 0.6082(7) 0.2734(5) 0.3619(4) 0.174(4) Uani 0.6 1 d D . P A 1
F15A F 0.5741(4) 0.1823(4) 0.1305(3) 0.259(3) Uani 1 1 d . . . . .
N1 N 0.24438(18) 0.33045(17) 0.09418(9) 0.0852(5) Uani 1 1 d . . . . .
N2 N 0.34144(17) 0.31221(15) 0.18227(9) 0.0807(5) Uani 1 1 d . . . . .
N14 N 0.16508(18) 0.19503(16) 0.27725(10) 0.0866(6) Uani 1 1 d . . . . .
N4 N 0.47191(17) 0.56960(16) 0.24198(8) 0.0799(5) Uani 1 1 d . . . . .
H4 H 0.464936 0.623920 0.231332 0.096 Uiso 1 1 calc R U . . .
N15 N 0.22302(16) 0.37069(15) 0.32709(9) 0.0786(5) Uani 1 1 d . . . . .
F13A F 0.7241(7) 0.2434(6) 0.1063(5) 0.226(4) Uani 0.7 1 d D . P B 1
N3 N 0.42315(17) 0.48314(15) 0.21699(8) 0.0786(5) Uani 1 1 d . . . . .
N22 N 0.35126(17) 0.68927(16) 0.28116(9) 0.0821(5) Uani 1 1 d . . . . .
H22 H 0.412534 0.691493 0.291744 0.099 Uiso 1 1 calc R U . . .
N11 N -0.02997(17) 0.35079(17) 0.25392(10) 0.0863(5) Uani 1 1 d . . . . .
N5 N 0.55935(17) 0.72126(16) 0.32403(9) 0.0834(5) Uani 1 1 d . . . . .
N16 N 0.27238(16) 0.45660(16) 0.35329(9) 0.0783(5) Uani 1 1 d . . . . .
F14A F 0.6549(6) 0.0830(4) 0.0993(4) 0.190(2) Uani 0.7 1 d D . P B 1
N10 N 0.13235(16) 0.40354(16) 0.20089(8) 0.0788(5) Uani 1 1 d . . . . .
N18 N 0.2623(2) 0.70588(18) 0.41230(10) 0.0916(6) Uani 1 1 d . . . . .
N9 N 0.21053(16) 0.45036(15) 0.17335(8) 0.0774(5) Uani 1 1 d . . . . .
F10A F 0.5950(5) 0.3655(7) 0.4310(2) 0.163(3) Uani 0.6 1 d D . P A 1
N17 N 0.37514(17) 0.60452(17) 0.41272(9) 0.0842(5) Uani 1 1 d . . . . .
N19 N 0.16818(19) 0.50108(18) 0.43291(10) 0.0920(6) Uani 1 1 d . . . . .
N21 N 0.27172(17) 0.64262(17) 0.30679(9) 0.0817(5) Uani 1 1 d . . . . .
F12A F 0.7089(3) 0.4169(5) 0.3749(3) 0.160(2) Uani 0.6 1 d D . P A 1
N23 N 0.4792(2) 0.75569(19) 0.19815(10) 0.0962(6) Uani 1 1 d . . . . .
N20 N 0.11016(18) 0.55867(19) 0.34399(10) 0.0908(6) Uani 1 1 d . . . . .
N12 N -0.00237(18) 0.23876(19) 0.33138(11) 0.0942(6) Uani 1 1 d . . . . .
N13 N 0.0097(2) 0.17840(19) 0.20590(12) 0.1006(7) Uani 1 1 d . . . . .
N26 N -0.1259(3) 0.5040(4) 0.04109(19) 0.1502(14) Uani 1 1 d . . . . .
C11 C 0.4541(2) 0.41822(19) 0.24668(10) 0.0816(6) Uani 1 1 d . . . . .
C6 C 0.2939(2) 0.2268(2) 0.15517(13) 0.0918(7) Uani 1 1 d . . . . .
C10 C 0.4084(2) 0.3194(2) 0.22632(11) 0.0828(6) Uani 1 1 d . . . . .
C29 C 0.4134(2) 0.5846(2) 0.08267(11) 0.0887(7) Uani 1 1 d . . . . .
N6 N 0.4909(3) 0.8746(2) 0.32426(17) 0.1318(12) Uani 1 1 d . . . . .
C18 C 0.6171(2) 0.8025(2) 0.35355(12) 0.0899(7) Uani 1 1 d . . . . .
C28 C 0.4850(2) 0.5308(2) 0.08351(11) 0.0879(7) Uani 1 1 d . . . . .
C34 C 0.1849(2) 0.52010(19) 0.14493(10) 0.0815(6) Uani 1 1 d . . . . .
C24 C 0.5160(2) 0.3904(2) 0.11265(12) 0.0939(7) Uani 1 1 d . . . . .
H24 H 0.497005 0.332065 0.130793 0.113 Uiso 1 1 calc R U . . .
C9 C 0.4308(3) 0.2375(2) 0.24469(14) 0.0978(8) Uani 1 1 d . . . . .
H9 H 0.478425 0.242206 0.274919 0.117 Uiso 1 1 calc R U . . .
C83 C 0.4007(3) 0.7858(2) 0.20236(13) 0.0975(8) Uani 1 1 d . . . . .
C33 C 0.2610(2) 0.5786(2) 0.11282(11) 0.0842(6) Uani 1 1 d . . . . .
C57 C 0.2776(2) 0.3105(2) 0.34080(11) 0.0845(6) Uani 1 1 d . . . . .
C30 C 0.4160(3) 0.6659(2) 0.05397(13) 0.0993(8) Uani 1 1 d . . . . .
H30 H 0.469333 0.694560 0.033332 0.119 Uiso 1 1 calc R U . . .
C19 C 0.5739(2) 0.8832(2) 0.35662(13) 0.0930(7) Uani 1 1 d . . . . .
C14 C 0.5956(2) 0.6474(2) 0.31974(11) 0.0857(6) Uani 1 1 d . . . . .
C56 C 0.2384(2) 0.2106(2) 0.31788(12) 0.0889(7) Uani 1 1 d . . . . .
C12 C 0.5246(2) 0.4662(2) 0.28971(11) 0.0862(6) Uani 1 1 d . . . . .
H12 H 0.558865 0.438674 0.315902 0.103 Uiso 1 1 calc R U . . .
C32 C 0.2608(3) 0.6610(2) 0.08527(13) 0.0969(8) Uani 1 1 d . . . . .
H32 H 0.207913 0.686475 0.086667 0.116 Uiso 1 1 calc R U . . .
C13 C 0.5334(2) 0.5619(2) 0.28585(11) 0.0835(6) Uani 1 1 d . . . . .
C27 C 0.5730(3) 0.5591(3) 0.05919(14) 0.1058(9) Uani 1 1 d . . . . .
H27 H 0.591606 0.617521 0.041041 0.127 Uiso 1 1 calc R U . . .
C96 C -0.1070(3) 0.4348(4) 0.03921(18) 0.1205(11) Uani 1 1 d . . . . .
C41 C -0.1118(2) 0.3079(2) 0.27923(13) 0.0927(7) Uani 1 1 d . . . . .
C51 C 0.0425(3) 0.1015(2) 0.20850(16) 0.1050(9) Uani 1 1 d . . . . .
C31 C 0.3395(3) 0.7045(2) 0.05594(14) 0.1095(10) Uani 1 1 d . . . . .
H31 H 0.341180 0.760616 0.037218 0.131 Uiso 1 1 calc R U . . .
C35 C 0.0896(2) 0.5179(2) 0.15258(11) 0.0879(7) Uani 1 1 d . . . . .
H35 H 0.054017 0.557617 0.137405 0.105 Uiso 1 1 calc R U . . .
C87 C 0.5535(3) 0.8071(3) 0.16916(15) 0.1138(11) Uani 1 1 d . . . . .
C59 C 0.3577(2) 0.4499(2) 0.38180(11) 0.0833(6) Uani 1 1 d . . . . .
C58 C 0.3617(2) 0.3569(2) 0.37486(12) 0.0893(7) Uani 1 1 d . . . . .
H58 H 0.411229 0.331774 0.390172 0.107 Uiso 1 1 calc R U . . .
C20 C 0.6187(3) 0.9634(3) 0.39160(16) 0.1102(10) Uani 1 1 d . . . . .
H20 H 0.676124 0.967468 0.415509 0.132 Uiso 1 1 calc R U . . .
C5 C 0.2303(2) 0.2368(2) 0.10654(13) 0.0924(7) Uani 1 1 d . . . . .
C21 C 0.5782(3) 1.0367(3) 0.39093(17) 0.1173(11) Uani 1 1 d . . . . .
H21 H 0.609114 1.092582 0.413769 0.141 Uiso 1 1 calc R U . . .
C1 C 0.1942(2) 0.3484(3) 0.04873(13) 0.0952(7) Uani 1 1 d . . . . .
H1 H 0.204497 0.413094 0.039719 0.114 Uiso 1 1 calc R U . . .
C36 C 0.0581(2) 0.4444(2) 0.18756(11) 0.0850(6) Uani 1 1 d . . . . .
C7 C 0.3118(3) 0.1424(2) 0.17248(15) 0.1039(9) Uani 1 1 d . . . . .
H7 H 0.277644 0.082141 0.154189 0.125 Uiso 1 1 calc R U . . .
C52 C 0.1210(3) 0.1071(2) 0.25289(15) 0.0985(8) Uani 1 1 d . . . . .
C37 C -0.0357(2) 0.4054(2) 0.21150(12) 0.0878(7) Uani 1 1 d . . . . .
C25 C 0.6051(3) 0.4168(3) 0.08779(15) 0.1079(9) Uani 1 1 d . . . . .
H25 H 0.645121 0.376318 0.089144 0.129 Uiso 1 1 calc R U . . .
C60 C 0.4212(2) 0.5363(2) 0.41228(11) 0.0865(7) Uani 1 1 d . . . . .
F16A F 0.5949(8) 0.1761(8) 0.0481(3) 0.280(5) Uani 0.7 1 d D . P B 1
C80 C 0.1907(2) 0.6551(2) 0.27692(12) 0.0905(7) Uani 1 1 d . . . . .
C61 C 0.5161(2) 0.5547(3) 0.43988(13) 0.1005(8) Uani 1 1 d . . . . .
H61 H 0.548010 0.507286 0.439858 0.121 Uiso 1 1 calc R U . . .
C15 C 0.6879(2) 0.6498(3) 0.34643(14) 0.1021(8) Uani 1 1 d . . . . .
H15 H 0.710135 0.595892 0.344264 0.123 Uiso 1 1 calc R U . . .
C8 C 0.3812(3) 0.1504(2) 0.21727(16) 0.1094(10) Uani 1 1 d . . . . .
H8 H 0.394725 0.094499 0.229267 0.131 Uiso 1 1 calc R U . . .
C55 C 0.2708(3) 0.1356(3) 0.33807(15) 0.1056(9) Uani 1 1 d . . . . .
H55 H 0.322288 0.146932 0.367015 0.127 Uiso 1 1 calc R U . . .
C42 C -0.0934(2) 0.2503(2) 0.32563(14) 0.0951(8) Uani 1 1 d . . . . .
C54 C 0.2241(3) 0.0435(3) 0.31381(18) 0.1191(12) Uani 1 1 d . . . . .
H54 H 0.243018 -0.008836 0.327145 0.143 Uiso 1 1 calc R U . . .
C64 C 0.4199(2) 0.6894(2) 0.44075(12) 0.0934(7) Uani 1 1 d . . . . .
C43 C -0.1621(2) 0.2136(3) 0.36283(14) 0.1026(9) Uani 1 1 d . . . . .
H43 H -0.225765 0.221289 0.357876 0.123 Uiso 1 1 calc R U . . .
C2 C 0.1276(3) 0.2746(3) 0.01468(16) 0.1109(10) Uani 1 1 d . . . . .
H2 H 0.093756 0.289051 -0.017108 0.133 Uiso 1 1 calc R U . . .
C38 C -0.1262(3) 0.4195(3) 0.19198(15) 0.1081(10) Uani 1 1 d . . . . .
H38 H -0.129445 0.459041 0.162553 0.130 Uiso 1 1 calc R U . . .
C79 C 0.0963(2) 0.6074(2) 0.29850(14) 0.0986(8) Uani 1 1 d . . . . .
C63 C 0.5159(3) 0.7112(3) 0.46859(13) 0.1070(10) Uani 1 1 d . . . . .
H63 H 0.547405 0.771167 0.487705 0.128 Uiso 1 1 calc R U . . .
C26 C 0.6332(3) 0.5014(3) 0.06167(16) 0.1140(10) Uani 1 1 d . . . . .
H26 H 0.693457 0.520376 0.045427 0.137 Uiso 1 1 calc R U . . .
C69 C 0.1958(3) 0.7547(3) 0.40950(15) 0.1055(9) Uani 1 1 d . . . . .
H69 H 0.131214 0.725155 0.391133 0.127 Uiso 1 1 calc R U . . .
C81 C 0.2234(3) 0.7126(2) 0.23322(13) 0.0968(8) Uani 1 1 d . . . . .
H81 H 0.183402 0.733428 0.206656 0.116 Uiso 1 1 calc R U . . .
C62 C 0.5633(3) 0.6428(3) 0.46732(14) 0.1060(9) Uani 1 1 d . . . . .
H62 H 0.628363 0.656161 0.485339 0.127 Uiso 1 1 calc R U . . .
C82 C 0.3247(2) 0.7325(2) 0.23683(12) 0.0893(7) Uani 1 1 d . . . . .
C53 C 0.1507(3) 0.0278(3) 0.27063(19) 0.1167(11) Uani 1 1 d . . . . .
H53 H 0.121040 -0.034026 0.253322 0.140 Uiso 1 1 calc R U . . .
C4 C 0.1638(3) 0.1603(3) 0.07440(17) 0.1129(10) Uani 1 1 d . . . . .
H4A H 0.153881 0.095896 0.083834 0.135 Uiso 1 1 calc R U . . .
N25 N 0.3690(5) 0.2114(6) 0.0082(4) 0.234(3) Uani 1 1 d . . . . .
C65 C 0.3549(3) 0.7493(2) 0.43893(12) 0.0953(8) Uani 1 1 d . . . . .
C17 C 0.7099(3) 0.8093(3) 0.37932(15) 0.1041(9) Uani 1 1 d . . . . .
H17 H 0.749035 0.866608 0.399264 0.125 Uiso 1 1 calc R U . . .
C3 C 0.1117(3) 0.1808(3) 0.02778(17) 0.1201(11) Uani 1 1 d . . . . .
H3 H 0.065798 0.130031 0.005404 0.144 Uiso 1 1 calc R U . . .
C44 C -0.1372(3) 0.1667(3) 0.40629(16) 0.1109(10) Uani 1 1 d . . . . .
H44 H -0.183221 0.141956 0.431677 0.133 Uiso 1 1 calc R U . . .
C40 C -0.2037(3) 0.3193(3) 0.26070(17) 0.1137(10) Uani 1 1 d . . . . .
H40 H -0.261066 0.289538 0.278249 0.136 Uiso 1 1 calc R U . . .
C74 C 0.0657(3) 0.4724(2) 0.42096(15) 0.1014(9) Uani 1 1 d . . . . .
C70 C 0.2060(3) 0.4712(3) 0.47787(15) 0.1070(9) Uani 1 1 d . . . . .
H70 H 0.276077 0.492270 0.486768 0.128 Uiso 1 1 calc R U . . .
C50 C 0.0036(4) 0.0230(3) 0.1704(2) 0.1273(13) Uani 1 1 d . . . . .
H50 H 0.025499 -0.031253 0.173345 0.153 Uiso 1 1 calc R U . . .
C75 C 0.0331(2) 0.5123(3) 0.37205(15) 0.1019(9) Uani 1 1 d . . . . .
C16 C 0.7458(3) 0.7328(3) 0.37604(17) 0.1131(10) Uani 1 1 d . . . . .
H16 H 0.809124 0.737038 0.393807 0.136 Uiso 1 1 calc R U . . .
C39 C -0.2095(3) 0.3740(4) 0.21707(16) 0.1201(12) Uani 1 1 d . . . . .
H39 H -0.271674 0.380532 0.204000 0.144 Uiso 1 1 calc R U . . .
C84 C 0.3889(4) 0.8673(3) 0.17620(17) 0.1200(11) Uani 1 1 d . . . . .
H84 H 0.331553 0.885616 0.178491 0.144 Uiso 1 1 calc R U . . .
C49 C -0.0668(4) 0.0264(3) 0.1290(2) 0.1383(15) Uani 1 1 d . . . . .
H49 H -0.091198 -0.024405 0.102228 0.166 Uiso 1 1 calc R U . . .
C22 C 0.4940(3) 1.0294(3) 0.35764(19) 0.1271(13) Uani 1 1 d . . . . .
H22A H 0.465086 1.079028 0.356476 0.152 Uiso 1 1 calc R U . . .
C66 C 0.3836(4) 0.8421(3) 0.46360(16) 0.1192(11) Uani 1 1 d . . . . .
H66 H 0.448145 0.870258 0.482276 0.143 Uiso 1 1 calc R U . . .
C95 C -0.0855(4) 0.3458(4) 0.0389(2) 0.1487(17) Uani 1 1 d . . . . .
H95A H -0.056570 0.338628 0.005846 0.223 Uiso 1 1 calc R U . . .
H95B H -0.147081 0.292160 0.040528 0.223 Uiso 1 1 calc R U . . .
H95C H -0.038158 0.346122 0.070289 0.223 Uiso 1 1 calc R U . . .
C47 C -0.0610(3) 0.1773(3) 0.16626(18) 0.1184(11) Uani 1 1 d . . . . .
H47 H -0.085121 0.230296 0.165150 0.142 Uiso 1 1 calc R U . . .
C48 C -0.1021(4) 0.1040(3) 0.1263(2) 0.1322(14) Uani 1 1 d . . . . .
H48 H -0.151642 0.107087 0.098702 0.159 Uiso 1 1 calc R U . . .
C46 C 0.0205(3) 0.1931(3) 0.37458(16) 0.1092(10) Uani 1 1 d . . . . .
H46 H 0.084414 0.185841 0.379294 0.131 Uiso 1 1 calc R U . . .
C85 C 0.4653(5) 0.9189(3) 0.1471(2) 0.1476(18) Uani 1 1 d . . . . .
H85 H 0.461420 0.974735 0.129721 0.177 Uiso 1 1 calc R U . . .
C67 C 0.3153(4) 0.8919(3) 0.46002(19) 0.1311(14) Uani 1 1 d . . . . .
H67 H 0.333230 0.955007 0.475658 0.157 Uiso 1 1 calc R U . . .
C94 C 0.3623(6) 0.1309(7) 0.0141(3) 0.180(3) Uani 1 1 d . . . . .
C73 C 0.0025(3) 0.4103(3) 0.4544(2) 0.1222(13) Uani 1 1 d . . . . .
H73 H -0.067674 0.390509 0.445967 0.147 Uiso 1 1 calc R U . . .
C77 C -0.0773(3) 0.5621(4) 0.3074(2) 0.1379(17) Uani 1 1 d . . . . .
H77 H -0.142044 0.562880 0.294856 0.165 Uiso 1 1 calc R U . . .
C78 C 0.0027(3) 0.6102(3) 0.27977(17) 0.1199(12) Uani 1 1 d . . . . .
H78 H -0.006609 0.644308 0.248717 0.144 Uiso 1 1 calc R U . . .
C68 C 0.2205(4) 0.8479(3) 0.43321(17) 0.1212(12) Uani 1 1 d . . . . .
H68 H 0.172826 0.880439 0.430936 0.145 Uiso 1 1 calc R U . . .
C86 C 0.5479(5) 0.8886(3) 0.1435(2) 0.1425(16) Uani 1 1 d . . . . .
H86 H 0.599974 0.923653 0.123572 0.171 Uiso 1 1 calc R U . . .
C23 C 0.4532(4) 0.9461(3) 0.3258(2) 0.152(2) Uani 1 1 d . . . . .
H23 H 0.393553 0.939179 0.303126 0.183 Uiso 1 1 calc R U . . .
C72 C 0.0456(4) 0.3781(3) 0.5007(2) 0.1367(15) Uani 1 1 d . . . . .
H72 H 0.004987 0.334594 0.523317 0.164 Uiso 1 1 calc R U . . .
C45 C -0.0445(3) 0.1559(3) 0.41263(17) 0.1135(10) Uani 1 1 d . . . . .
H45 H -0.025546 0.123698 0.442404 0.136 Uiso 1 1 calc R U . . .
C76 C -0.0638(3) 0.5127(4) 0.3535(2) 0.1296(15) Uani 1 1 d . . . . .
H76 H -0.118852 0.479864 0.372123 0.156 Uiso 1 1 calc R U . . .
C71 C 0.1458(4) 0.4101(3) 0.51225(18) 0.1279(13) Uani 1 1 d . . . . .
H71 H 0.175382 0.390911 0.543998 0.153 Uiso 1 1 calc R U . . .
B3 B 0.6549(3) 0.3383(3) 0.40221(15) 0.0986(9) Uani 1 1 d D . . . .
C92A C 0.7785(8) 0.7251(12) 0.2074(6) 0.184(4) Uani 0.3 1 d DG U P C 1
H92A H 0.810490 0.704080 0.237681 0.220 Uiso 0.3 1 calc R U P C 1
C91A C 0.8227(7) 0.7415(13) 0.1592(7) 0.183(5) Uani 0.3 1 d DG U P C 1
H91A H 0.884572 0.731630 0.156768 0.220 Uiso 0.3 1 calc R U P C 1
C90A C 0.7753(9) 0.7726(14) 0.1145(5) 0.171(6) Uani 0.3 1 d DG U P C 1
H90A H 0.805221 0.783696 0.081820 0.205 Uiso 0.3 1 calc R U P C 1
C89A C 0.6838(7) 0.7872(10) 0.1180(2) 0.163(7) Uani 0.3 1 d DG U P C 1
H89A H 0.651787 0.808213 0.087786 0.196 Uiso 0.3 1 calc R U P C 1
C88 C 0.6396(3) 0.7708(3) 0.16629(17) 0.1174(11) Uani 1 1 d DG . . . .
N24A N 0.6869(7) 0.7397(9) 0.2110(3) 0.175(6) Uani 0.3 1 d DG U P C 1
B1 B 0.1990(4) 0.0942(3) 0.4798(2) 0.1152(12) Uani 1 1 d . . . . .
C93 C 0.3570(7) 0.0330(6) 0.0218(4) 0.222(4) Uani 1 1 d . . . . .
H93A H 0.314051 -0.007901 -0.008284 0.334 Uiso 1 1 calc R U . . .
H93B H 0.329334 0.012368 0.055653 0.334 Uiso 1 1 calc R U . . .
H93C H 0.423784 0.027868 0.023145 0.334 Uiso 1 1 calc R U . . .
B4 B 0.6382(5) 0.1700(4) 0.1005(3) 0.1368(17) Uani 1 1 d D . . . .
N28A N 0.0056(10) 0.8041(9) 0.3382(7) 0.262(5) Uani 0.7 1 d D U P D 1
C100 C -0.0256(11) 0.8660(10) 0.3379(7) 0.228(4) Uani 0.7 1 d D U P D 1
C99A C -0.0400(9) 0.9484(9) 0.3637(6) 0.228(5) Uani 0.7 1 d D U P D 1
H99A H -0.066947 0.983574 0.336611 0.342 Uiso 0.7 1 calc R U P D 1
H99B H 0.023888 0.990632 0.381361 0.342 Uiso 0.7 1 calc R U P D 1
H99C H -0.086702 0.926594 0.390739 0.342 Uiso 0.7 1 calc R U P D 1
N27B N 0.7960(13) 0.9851(13) 0.2659(6) 0.274(7) Uani 0.7 1 d D U P E 1
C98B C 0.7399(12) 1.0243(10) 0.2557(6) 0.192(4) Uani 0.7 1 d D U P E 1
C97B C 0.6618(11) 1.0663(11) 0.2442(6) 0.269(7) Uani 0.7 1 d D U P E 1
H97A H 0.605708 1.020738 0.221763 0.403 Uiso 0.7 1 calc R U P E 1
H97B H 0.687257 1.125386 0.225016 0.403 Uiso 0.7 1 calc R U P E 1
H97C H 0.639532 1.081213 0.278093 0.403 Uiso 0.7 1 calc R U P E 1
N27A N 0.927(3) 0.829(2) 0.2757(16) 0.285(14) Uani 0.3 1 d D U P F 2
C98A C 0.885(3) 0.883(3) 0.2807(19) 0.258(15) Uani 0.3 1 d D U P F 2
C97A C 0.863(3) 0.973(3) 0.2886(17) 0.255(16) Uani 0.3 1 d D U P F 2
H97D H 0.831961 0.988162 0.254670 0.382 Uiso 0.3 1 calc R U P F 2
H97E H 0.925494 1.024973 0.299751 0.382 Uiso 0.3 1 calc R U P F 2
H97F H 0.818300 0.965510 0.316476 0.382 Uiso 0.3 1 calc R U P F 2
F13B F 0.6837(12) 0.1373(12) 0.1477(7) 0.207(6) Uani 0.3 1 d D U P B 2
F11B F 0.6484(10) 0.3117(12) 0.3506(3) 0.166(5) Uani 0.4 1 d D U P A 2
F10B F 0.5580(6) 0.2710(9) 0.4103(6) 0.178(3) Uani 0.4 1 d D U P A 2
F12B F 0.6445(12) 0.4184(7) 0.4144(6) 0.197(5) Uani 0.4 1 d D U P A 2
F16B F 0.7014(14) 0.2385(11) 0.0789(7) 0.170(7) Uani 0.3 1 d D U P B 2
F14B F 0.5955(15) 0.1017(13) 0.0667(8) 0.222(6) Uani 0.3 1 d D U P B 2
F5A F 0.1655(7) 0.9017(6) 0.1449(4) 0.213(4) Uani 0.7 1 d . . P G 1
F6A F 0.0310(4) 0.8769(4) 0.08511(16) 0.224(2) Uani 1 1 d D . . . .
F8A F 0.0674(8) 0.7514(7) 0.1191(5) 0.240(4) Uani 0.7 1 d D . P G 1
F7A F 0.1609(7) 0.8321(7) 0.0635(3) 0.238(3) Uani 0.7 1 d D . P G 1
B2A B 0.1016(6) 0.8443(5) 0.1053(4) 0.167(3) Uani 1 1 d . . . . .
C99B C -0.0121(13) 0.7724(16) 0.3887(10) 0.159(6) Uani 0.3 1 d D U P H 2
H99D H -0.031174 0.749210 0.350954 0.239 Uiso 0.3 1 calc R U P H 2
H99E H -0.059966 0.731809 0.411170 0.239 Uiso 0.3 1 calc R U P H 2
H99F H 0.054445 0.769822 0.400437 0.239 Uiso 0.3 1 calc R U P H 2
C1A C -0.012(2) 0.8499(18) 0.3929(13) 0.194(7) Uani 0.3 1 d D U P H 2
N28B N -0.043(2) 0.884(2) 0.4431(12) 0.290(10) Uani 0.3 1 d D U P H 2
F7B F 0.0637(11) 0.8195(11) 0.1650(6) 0.173(4) Uani 0.3 1 d D U P G 2
F6B F 0.1828(12) 0.9162(14) 0.1118(8) 0.212(8) Uani 0.3 1 d D U P G 2
F8B F 0.0910(14) 0.7613(10) 0.0868(7) 0.171(6) Uani 0.3 1 d D U P G 2
N24B N 0.6378(4) 0.6893(5) 0.1924(3) 0.146(2) Uani 0.7 1 d D U P C 2
C92B C 0.7130(5) 0.6509(6) 0.1902(3) 0.148(2) Uani 0.7 1 d D U P C 2
H92B H 0.708684 0.594215 0.208914 0.178 Uiso 0.7 1 calc R U P C 2
C90B C 0.7905(8) 0.7633(9) 0.1334(5) 0.169(3) Uani 0.7 1 d D U P C 2
H90B H 0.840836 0.787104 0.110203 0.202 Uiso 0.7 1 calc R U P C 2
C89B C 0.7202(7) 0.8070(7) 0.1349(4) 0.159(3) Uani 0.7 1 d D U P C 2
H89B H 0.724971 0.862372 0.114838 0.191 Uiso 0.7 1 calc R U P C 2
C91B C 0.7925(5) 0.6885(6) 0.1630(3) 0.145(2) Uani 0.7 1 d D U P C 2
H91B H 0.846258 0.663667 0.164751 0.174 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 79.90(10) . . ?
N8 Fe0A N1 98.50(10) . . ?
N8 Fe0A N3 101.46(9) . . ?
N8 Fe0A N9 79.84(9) . . ?
N7 Fe0A N9 159.72(9) . . ?
N1 Fe0A N7 94.04(10) . . ?
N1 Fe0A N9 88.19(9) . . ?
N2 Fe0A N8 173.77(9) . . ?
N2 Fe0A N7 94.01(10) . . ?
N2 Fe0A N1 80.50(10) . . ?
N2 Fe0A N3 79.55(10) . . ?
N2 Fe0A N9 106.23(9) . . ?
N3 Fe0A N7 88.58(9) . . ?
N3 Fe0A N1 160.01(9) . . ?
N3 Fe0A N9 96.19(9) . . ?
N18 Fe0B N16 159.65(10) . . ?
N17 Fe0B N16 80.27(10) . . ?
N17 Fe0B N18 79.38(11) . . ?
N17 Fe0B N19 97.50(11) . . ?
N17 Fe0B N21 101.63(10) . . ?
N19 Fe0B N16 87.64(9) . . ?
N19 Fe0B N18 94.45(10) . . ?
N21 Fe0B N16 95.87(9) . . ?
N21 Fe0B N18 88.77(10) . . ?
N21 Fe0B N19 160.87(11) . . ?
N20 Fe0B N16 105.24(10) . . ?
N20 Fe0B N18 95.07(11) . . ?
N20 Fe0B N17 174.12(10) . . ?
N20 Fe0B N19 80.87(12) . . ?
N20 Fe0B N21 80.05(11) . . ?
N14 Fe0C N15 77.14(9) . . ?
N14 Fe0C N10 120.93(9) . . ?
N14 Fe0C N12 88.35(9) . . ?
N14 Fe0C N13 72.42(10) . . ?
N15 Fe0C N10 102.04(9) . . ?
N15 Fe0C N12 91.16(9) . . ?
N15 Fe0C N13 149.44(9) . . ?
N11 Fe0C N14 151.16(10) . . ?
N11 Fe0C N15 123.86(9) . . ?
N11 Fe0C N10 77.07(9) . . ?
N11 Fe0C N12 72.99(9) . . ?
N11 Fe0C N13 85.68(10) . . ?
N10 Fe0C N12 149.74(9) . . ?
N10 Fe0C N13 91.43(10) . . ?
N12 Fe0C N13 90.58(11) . . ?
C29 N8 Fe0A 120.03(19) . . ?
C29 N8 C33 119.9(2) . . ?
C33 N8 Fe0A 120.00(18) . . ?
C28 N7 Fe0A 114.24(18) . . ?
C24 N7 Fe0A 127.4(2) . . ?
C24 N7 C28 118.3(2) . . ?
C5 N1 Fe0A 114.6(2) . . ?
C1 N1 Fe0A 126.6(2) . . ?
C1 N1 C5 118.7(3) . . ?
C6 N2 Fe0A 118.6(2) . . ?
C6 N2 C10 121.2(2) . . ?
C10 N2 Fe0A 118.93(18) . . ?
C56 N14 Fe0C 116.34(18) . . ?
C56 N14 C52 121.3(3) . . ?
C52 N14 Fe0C 120.7(2) . . ?
N3 N4 H4 124.4 . . ?
N3 N4 C13 111.3(2) . . ?
C13 N4 H4 124.4 . . ?
N16 N15 Fe0C 140.09(17) . . ?
N16 N15 C57 106.7(2) . . ?
C57 N15 Fe0C 112.76(19) . . ?
N4 N3 Fe0A 139.18(17) . . ?
N4 N3 C11 105.7(2) . . ?
C11 N3 Fe0A 114.85(18) . . ?
N21 N22 H22 124.2 . . ?
N21 N22 C82 111.7(2) . . ?
C82 N22 H22 124.2 . . ?
C41 N11 Fe0C 120.5(2) . . ?
C37 N11 Fe0C 117.22(18) . . ?
C37 N11 C41 120.4(2) . . ?
C14 N5 C18 118.4(2) . . ?
N15 N16 Fe0B 137.97(17) . . ?
N15 N16 C59 108.1(2) . . ?
C59 N16 Fe0B 112.02(18) . . ?
N9 N10 Fe0C 140.01(16) . . ?
N9 N10 C36 106.8(2) . . ?
C36 N10 Fe0C 112.16(18) . . ?
C69 N18 Fe0B 126.7(2) . . ?
C69 N18 C65 118.5(3) . . ?
C65 N18 Fe0B 114.7(2) . . ?
N10 N9 Fe0A 138.01(16) . . ?
N10 N9 C34 107.5(2) . . ?
C34 N9 Fe0A 112.58(17) . . ?
C60 N17 Fe0B 119.44(19) . . ?
C64 N17 Fe0B 120.0(2) . . ?
C64 N17 C60 120.5(3) . . ?
C74 N19 Fe0B 113.9(2) . . ?
C70 N19 Fe0B 127.3(2) . . ?
C70 N19 C74 118.6(3) . . ?
N22 N21 Fe0B 138.76(17) . . ?
N22 N21 C80 105.8(2) . . ?
C80 N21 Fe0B 115.1(2) . . ?
C83 N23 C87 119.2(3) . . ?
C79 N20 Fe0B 118.8(2) . . ?
C75 N20 Fe0B 118.6(2) . . ?
C75 N20 C79 121.6(3) . . ?
C42 N12 Fe0C 115.0(2) . . ?
C46 N12 Fe0C 127.2(2) . . ?
C46 N12 C42 117.7(3) . . ?
C51 N13 Fe0C 114.7(2) . . ?
C47 N13 Fe0C 127.1(2) . . ?
C47 N13 C51 117.8(3) . . ?
N3 C11 C10 114.0(2) . . ?
N3 C11 C12 109.9(2) . . ?
C12 C11 C10 136.0(2) . . ?
N2 C6 C5 112.1(3) . . ?
N2 C6 C7 120.6(3) . . ?
C7 C6 C5 127.3(3) . . ?
N2 C10 C11 111.5(2) . . ?
N2 C10 C9 120.5(3) . . ?
C9 C10 C11 127.8(3) . . ?
N8 C29 C28 111.8(2) . . ?
N8 C29 C30 121.0(3) . . ?
C30 C29 C28 127.1(3) . . ?
C23 N6 C19 117.7(3) . . ?
N5 C18 C19 116.4(3) . . ?
N5 C18 C17 121.4(3) . . ?
C17 C18 C19 122.3(3) . . ?
N7 C28 C29 113.7(2) . . ?
N7 C28 C27 121.5(3) . . ?
C27 C28 C29 124.8(3) . . ?
N9 C34 C33 115.2(2) . . ?
N9 C34 C35 111.1(2) . . ?
C35 C34 C33 133.7(2) . . ?
N7 C24 H24 119.3 . . ?
N7 C24 C25 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 H9 121.0 . . ?
N23 C83 C82 118.1(3) . . ?
N23 C83 C84 122.9(3) . . ?
C84 C83 C82 118.9(4) . . ?
N8 C33 C34 111.0(2) . . ?
N8 C33 C32 121.2(3) . . ?
C32 C33 C34 127.8(3) . . ?
N15 C57 C56 117.6(3) . . ?
C58 C57 N15 111.3(3) . . ?
C58 C57 C56 131.1(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
N6 C19 C18 117.1(3) . . ?
N6 C19 C20 121.3(3) . . ?
C20 C19 C18 121.5(3) . . ?
N5 C14 C13 117.3(2) . . ?
N5 C14 C15 122.3(3) . . ?
C15 C14 C13 120.3(3) . . ?
N14 C56 C57 114.6(2) . . ?
N14 C56 C55 121.6(3) . . ?
C55 C56 C57 123.7(3) . . ?
C11 C12 H12 127.3 . . ?
C13 C12 C11 105.3(2) . . ?
C13 C12 H12 127.3 . . ?
C33 C32 H32 120.7 . . ?
C31 C32 C33 118.6(3) . . ?
C31 C32 H32 120.7 . . ?
N4 C13 C14 121.4(3) . . ?
N4 C13 C12 107.8(3) . . ?
C12 C13 C14 130.8(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
N26 C96 C95 177.4(6) . . ?
N11 C41 C42 114.1(3) . . ?
N11 C41 C40 119.9(3) . . ?
C40 C41 C42 125.9(3) . . ?
N13 C51 C52 115.3(3) . . ?
N13 C51 C50 121.2(4) . . ?
C50 C51 C52 123.5(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C34 C35 H35 128.0 . . ?
C34 C35 C36 104.0(2) . . ?
C36 C35 H35 128.0 . . ?
N23 C87 C86 120.9(4) . . ?
N23 C87 C88 116.9(3) . . ?
C86 C87 C88 122.2(4) . . ?
N16 C59 C58 109.7(3) . . ?
N16 C59 C60 116.0(2) . . ?
C58 C59 C60 134.2(3) . . ?
C57 C58 C59 104.0(2) . . ?
C57 C58 H58 128.0 . . ?
C59 C58 H58 128.0 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
N1 C5 C6 113.4(3) . . ?
N1 C5 C4 121.7(3) . . ?
C4 C5 C6 124.9(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
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(3) . . ?
C35 C36 N10 110.6(3) . . ?
C35 C36 C37 131.6(2) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
N14 C52 C51 115.1(3) . . ?
N14 C52 C53 120.2(4) . . ?
C53 C52 C51 124.7(3) . . ?
N11 C37 C36 113.9(2) . . ?
N11 C37 C38 121.5(3) . . ?
C38 C37 C36 124.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.2 . . ?
N17 C60 C59 110.8(2) . . ?
N17 C60 C61 120.1(3) . . ?
C61 C60 C59 129.1(3) . . ?
N21 C80 C79 113.4(3) . . ?
N21 C80 C81 109.0(3) . . ?
C81 C80 C79 137.5(3) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.5(3) . . ?
C62 C61 H61 120.2 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 H15 120.7 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C56 C55 H55 121.2 . . ?
C54 C55 C56 117.5(4) . . ?
C54 C55 H55 121.2 . . ?
N12 C42 C41 115.3(3) . . ?
N12 C42 C43 121.0(3) . . ?
C43 C42 C41 123.6(3) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 C55 121.0(3) . . ?
C53 C54 H54 119.5 . . ?
N17 C64 C63 121.2(3) . . ?
N17 C64 C65 111.6(3) . . ?
C63 C64 C65 127.2(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C37 C38 H38 121.1 . . ?
C39 C38 C37 117.9(3) . . ?
C39 C38 H38 121.1 . . ?
N20 C79 C80 111.4(3) . . ?
N20 C79 C78 120.8(4) . . ?
C78 C79 C80 127.8(4) . . ?
C64 C63 H63 120.9 . . ?
C62 C63 C64 118.3(3) . . ?
C62 C63 H63 120.9 . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
N18 C69 H69 119.2 . . ?
N18 C69 C68 121.6(4) . . ?
C68 C69 H69 119.2 . . ?
C80 C81 H81 126.9 . . ?
C82 C81 C80 106.3(3) . . ?
C82 C81 H81 126.9 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
N22 C82 C83 120.3(3) . . ?
N22 C82 C81 107.2(3) . . ?
C81 C82 C83 132.5(3) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 C52 118.2(4) . . ?
C54 C53 H53 120.9 . . ?
C5 C4 H4A 120.7 . . ?
C5 C4 C3 118.5(4) . . ?
C3 C4 H4A 120.7 . . ?
N18 C65 C64 114.0(3) . . ?
N18 C65 C66 122.4(4) . . ?
C66 C65 C64 123.5(3) . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(3) . . ?
C45 C44 H44 120.5 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.5(3) . . ?
C39 C40 H40 120.3 . . ?
N19 C74 C75 113.7(3) . . ?
N19 C74 C73 120.9(4) . . ?
C73 C74 C75 125.4(4) . . ?
N19 C70 H70 118.9 . . ?
N19 C70 C71 122.2(4) . . ?
C71 C70 H70 118.9 . . ?
C51 C50 H50 120.5 . . ?
C49 C50 C51 119.0(4) . . ?
C49 C50 H50 120.5 . . ?
N20 C75 C74 112.4(3) . . ?
N20 C75 C76 119.1(4) . . ?
C76 C75 C74 128.5(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C83 C84 H84 121.5 . . ?
C85 C84 C83 117.0(4) . . ?
C85 C84 H84 121.5 . . ?
C50 C49 H49 119.9 . . ?
C50 C49 C48 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
C21 C22 H22A 121.7 . . ?
C21 C22 C23 116.5(4) . . ?
C23 C22 H22A 121.7 . . ?
C65 C66 H66 120.7 . . ?
C67 C66 C65 118.7(4) . . ?
C67 C66 H66 120.7 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N13 C47 H47 117.6 . . ?
N13 C47 C48 124.9(4) . . ?
C48 C47 H47 117.6 . . ?
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 . . ?
C84 C85 C86 120.0(4) . . ?
C86 C85 H85 120.0 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.3(4) . . ?
C68 C67 H67 120.4 . . ?
N25 C94 C93 178.5(10) . . ?
C74 C73 H73 120.7 . . ?
C74 C73 C72 118.6(4) . . ?
C72 C73 H73 120.7 . . ?
C78 C77 H77 119.5 . . ?
C78 C77 C76 120.9(4) . . ?
C76 C77 H77 119.5 . . ?
C79 C78 C77 118.6(4) . . ?
C79 C78 H78 120.7 . . ?
C77 C78 H78 120.7 . . ?
C69 C68 H68 120.2 . . ?
C67 C68 C69 119.5(4) . . ?
C67 C68 H68 120.2 . . ?
C87 C86 C85 119.9(4) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
N6 C23 C22 125.1(4) . . ?
N6 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
C73 C72 H72 120.5 . . ?
C71 C72 C73 119.0(4) . . ?
C71 C72 H72 120.5 . . ?
C44 C45 C46 118.6(4) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C75 C76 H76 120.5 . . ?
C77 C76 C75 119.1(4) . . ?
C77 C76 H76 120.5 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.6(5) . . ?
C72 C71 H71 119.7 . . ?
F9 B3 F12A 107.9(4) . . ?
F9 B3 F10B 104.7(5) . . ?
F11A B3 F9 111.9(5) . . ?
F11A B3 F12A 102.6(5) . . ?
F10A B3 F9 110.7(4) . . ?
F10A B3 F11A 114.6(6) . . ?
F10A B3 F12A 108.6(5) . . ?
F11B B3 F9 113.9(5) . . ?
F11B B3 F10B 94.1(8) . . ?
F12B B3 F9 117.8(6) . . ?
F12B B3 F11B 119.1(9) . . ?
F12B B3 F10B 101.8(8) . . ?
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 . . ?
C90A C89A C88 120.0 . . ?
C88 C89A H89A 120.0 . . ?
C89A C88 C87 115.1(5) . . ?
N24A C88 C87 123.7(5) . . ?
N24A C88 C89A 120.0 . . ?
N24B C88 C87 117.9(4) . . ?
N24B C88 C89B 115.1(6) . . ?
C89B C88 C87 126.8(5) . . ?
C88 N24A C92A 120.0 . . ?
F2 B1 F1 108.6(4) . . ?
F4 B1 F2 109.2(4) . . ?
F4 B1 F1 104.8(4) . . ?
F3 B1 F2 111.2(4) . . ?
F3 B1 F4 114.9(5) . . ?
F3 B1 F1 107.7(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 112.4(8) . . ?
F15A B4 F14A 119.4(5) . . ?
F15A B4 F16A 102.9(7) . . ?
F15A B4 F13B 87.5(9) . . ?
F13A B4 F14A 111.2(7) . . ?
F13A B4 F16A 104.9(7) . . ?
F14A B4 F16A 104.2(8) . . ?
F16B B4 F15A 124.1(10) . . ?
F16B B4 F13B 112.0(11) . . ?
F14B B4 F15A 109.3(12) . . ?
F14B B4 F13B 110.9(12) . . ?
F14B B4 F16B 110.8(13) . . ?
N28A C100 C99A 152(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 174.7(19) . . ?
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 162(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 112.2(10) . . ?
F5A B2A F7A 106.7(8) . . ?
F6A B2A F5A 114.4(5) . . ?
F6A B2A F8A 113.5(8) . . ?
F6A B2A F7A 110.5(8) . . ?
F6A B2A F7B 98.0(7) . . ?
F8A B2A F7A 98.1(6) . . ?
F6B B2A F6A 107.1(13) . . ?
F6B B2A F7B 107.4(10) . . ?
F8B B2A F6A 112.7(10) . . ?
F8B B2A F7B 100.4(13) . . ?
F8B B2A F6B 126.8(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 120(3) . . ?
C88 N24B C92B 120.8(5) . . ?
N24B C92B H92B 117.9 . . ?
C91B C92B N24B 124.1(7) . . ?
C91B C92B H92B 117.9 . . ?
C89B C90B H90B 118.3 . . ?
C91B C90B H90B 118.3 . . ?
C91B C90B C89B 123.4(8) . . ?
C88 C89B H89B 119.6 . . ?
C90B C89B C88 120.7(7) . . ?
C90B C89B H89B 119.6 . . ?
C92B C91B H91B 122.3 . . ?
C90B C91B C92B 115.5(7) . . ?
C90B C91B H91B 122.3 . . ?
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 1.911(2) . ?
Fe0A N7 2.007(2) . ?
Fe0A N1 1.986(3) . ?
Fe0A N2 1.909(2) . ?
Fe0A N3 1.975(2) . ?
Fe0A N9 2.020(2) . ?
Fe0B N16 2.011(2) . ?
Fe0B N18 2.005(2) . ?
Fe0B N17 1.910(2) . ?
Fe0B N19 1.981(3) . ?
Fe0B N21 1.978(2) . ?
Fe0B N20 1.897(2) . ?
Fe0C N14 2.128(2) . ?
Fe0C N15 2.153(2) . ?
Fe0C N11 2.114(2) . ?
Fe0C N10 2.156(2) . ?
Fe0C N12 2.272(3) . ?
Fe0C N13 2.300(3) . ?
F2 B1 1.367(5) . ?
F4 B1 1.356(5) . ?
F9 B3 1.355(4) . ?
F1 B1 1.394(6) . ?
N8 C29 1.341(4) . ?
N8 C33 1.348(4) . ?
F3 B1 1.316(6) . ?
N7 C28 1.371(4) . ?
N7 C24 1.350(4) . ?
F11A B3 1.330(7) . ?
F15A B4 1.281(8) . ?
N1 C5 1.359(4) . ?
N1 C1 1.342(4) . ?
N2 C6 1.342(4) . ?
N2 C10 1.348(4) . ?
N14 C56 1.329(4) . ?
N14 C52 1.336(4) . ?
N4 H4 0.8700 . ?
N4 N3 1.335(3) . ?
N4 C13 1.349(3) . ?
N15 N16 1.343(3) . ?
N15 C57 1.369(3) . ?
F13A B4 1.327(10) . ?
N3 C11 1.359(3) . ?
N22 H22 0.8700 . ?
N22 N21 1.338(3) . ?
N22 C82 1.350(4) . ?
N11 C41 1.345(4) . ?
N11 C37 1.336(4) . ?
N5 C18 1.356(4) . ?
N5 C14 1.342(4) . ?
N16 C59 1.367(3) . ?
F14A B4 1.365(8) . ?
N10 N9 1.352(3) . ?
N10 C36 1.381(3) . ?
N18 C69 1.348(4) . ?
N18 C65 1.353(4) . ?
N9 C34 1.365(3) . ?
F10A B3 1.309(5) . ?
N17 C60 1.355(4) . ?
N17 C64 1.342(4) . ?
N19 C74 1.372(4) . ?
N19 C70 1.323(5) . ?
N21 C80 1.363(3) . ?
F12A B3 1.383(6) . ?
N23 C83 1.332(4) . ?
N23 C87 1.355(5) . ?
N20 C79 1.368(4) . ?
N20 C75 1.347(4) . ?
N12 C42 1.346(4) . ?
N12 C46 1.332(4) . ?
N13 C51 1.345(4) . ?
N13 C47 1.323(5) . ?
N26 C96 1.127(6) . ?
C11 C10 1.437(4) . ?
C11 C12 1.390(4) . ?
C6 C5 1.464(5) . ?
C6 C7 1.398(4) . ?
C10 C9 1.401(4) . ?
C29 C28 1.467(4) . ?
C29 C30 1.382(4) . ?
N6 C19 1.321(4) . ?
N6 C23 1.318(5) . ?
C18 C19 1.497(4) . ?
C18 C17 1.373(5) . ?
C28 C27 1.381(4) . ?
C34 C33 1.453(4) . ?
C34 C35 1.372(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.401(4) . ?
C9 H9 0.9400 . ?
C9 C8 1.369(5) . ?
C83 C82 1.465(5) . ?
C83 C84 1.408(4) . ?
C33 C32 1.389(4) . ?
C57 C56 1.466(4) . ?
C57 C58 1.359(4) . ?
C30 H30 0.9400 . ?
C30 C31 1.376(5) . ?
C19 C20 1.380(5) . ?
C14 C13 1.466(4) . ?
C14 C15 1.391(4) . ?
C56 C55 1.395(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.366(4) . ?
C32 H32 0.9400 . ?
C32 C31 1.373(5) . ?
C27 H27 0.9400 . ?
C27 C26 1.376(5) . ?
C96 C95 1.426(7) . ?
C41 C42 1.480(5) . ?
C41 C40 1.397(5) . ?
C51 C52 1.461(5) . ?
C51 C50 1.402(5) . ?
C31 H31 0.9400 . ?
C35 H35 0.9400 . ?
C35 C36 1.374(4) . ?
C87 C86 1.373(6) . ?
C87 C88 1.486(6) . ?
C59 C58 1.385(4) . ?
C59 C60 1.439(4) . ?
C58 H58 0.9400 . ?
C20 H20 0.9400 . ?
C20 C21 1.367(5) . ?
C5 C4 1.383(5) . ?
C21 H21 0.9400 . ?
C21 C22 1.350(6) . ?
C1 H1 0.9400 . ?
C1 C2 1.385(5) . ?
C36 C37 1.454(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.380(5) . ?
C52 C53 1.413(5) . ?
C37 C38 1.400(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.361(6) . ?
C60 C61 1.385(4) . ?
F16A B4 1.391(8) . ?
C80 C79 1.451(5) . ?
C80 C81 1.399(5) . ?
C61 H61 0.9400 . ?
C61 C62 1.375(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.374(5) . ?
C8 H8 0.9400 . ?
C55 H55 0.9400 . ?
C55 C54 1.388(6) . ?
C42 C43 1.389(4) . ?
C54 H54 0.9400 . ?
C54 C53 1.373(6) . ?
C64 C63 1.396(5) . ?
C64 C65 1.457(5) . ?
C43 H43 0.9400 . ?
C43 C44 1.357(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.362(6) . ?
C38 H38 0.9400 . ?
C38 C39 1.367(6) . ?
C79 C78 1.372(5) . ?
C63 H63 0.9400 . ?
C63 C62 1.371(6) . ?
C26 H26 0.9400 . ?
C69 H69 0.9400 . ?
C69 C68 1.396(5) . ?
C81 H81 0.9400 . ?
C81 C82 1.361(5) . ?
C62 H62 0.9400 . ?
C53 H53 0.9400 . ?
C4 H4A 0.9400 . ?
C4 C3 1.391(6) . ?
N25 C94 1.160(10) . ?
C65 C66 1.395(5) . ?
C17 H17 0.9400 . ?
C17 C16 1.373(5) . ?
C3 H3 0.9400 . ?
C44 H44 0.9400 . ?
C44 C45 1.364(5) . ?
C40 H40 0.9400 . ?
C40 C39 1.359(6) . ?
C74 C75 1.446(6) . ?
C74 C73 1.395(5) . ?
C70 H70 0.9400 . ?
C70 C71 1.384(5) . ?
C50 H50 0.9400 . ?
C50 C49 1.367(6) . ?
C75 C76 1.404(5) . ?
C16 H16 0.9400 . ?
C39 H39 0.9400 . ?
C84 H84 0.9400 . ?
C84 C85 1.376(7) . ?
C49 H49 0.9400 . ?
C49 C48 1.377(7) . ?
C22 H22A 0.9400 . ?
C22 C23 1.365(6) . ?
C66 H66 0.9400 . ?
C66 C67 1.380(7) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C47 H47 0.9400 . ?
C47 C48 1.383(6) . ?
C48 H48 0.9400 . ?
C46 H46 0.9400 . ?
C46 C45 1.374(5) . ?
C85 H85 0.9400 . ?
C85 C86 1.388(8) . ?
C67 H67 0.9400 . ?
C67 C68 1.381(7) . ?
C94 C93 1.421(11) . ?
C73 H73 0.9400 . ?
C73 C72 1.400(7) . ?
C77 H77 0.9400 . ?
C77 C78 1.377(7) . ?
C77 C76 1.384(7) . ?
C78 H78 0.9400 . ?
C68 H68 0.9400 . ?
C86 H86 0.9400 . ?
C23 H23 0.9400 . ?
C72 H72 0.9400 . ?
C72 C71 1.339(7) . ?
C45 H45 0.9400 . ?
C76 H76 0.9400 . ?
C71 H71 0.9400 . ?
B3 F11B 1.315(9) . ?
B3 F10B 1.441(8) . ?
B3 F12B 1.261(8) . ?
C92A H92A 0.9400 . ?
C92A C91A 1.3900 . ?
C92A N24A 1.3900 . ?
C91A H91A 0.9400 . ?
C91A C90A 1.3900 . ?
C90A H90A 0.9400 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9400 . ?
C89A C88 1.3900 . ?
C88 N24A 1.3900 . ?
C88 N24B 1.354(7) . ?
C88 C89B 1.406(8) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 H93C 0.9700 . ?
B4 F13B 1.436(12) . ?
B4 F16B 1.270(12) . ?
B4 F14B 1.243(16) . ?
N28A C100 1.126(8) . ?
C100 C99A 1.436(9) . ?
C99A H99A 0.9700 . ?
C99A H99B 0.9700 . ?
C99A H99C 0.9700 . ?
N27B C98B 1.130(8) . ?
C98B C97B 1.434(9) . ?
C97B H97A 0.9700 . ?
C97B H97B 0.9700 . ?
C97B H97C 0.9700 . ?
N27A C98A 1.146(9) . ?
C98A C97A 1.462(10) . ?
C97A H97D 0.9700 . ?
C97A H97E 0.9700 . ?
C97A H97F 0.9700 . ?
F5A B2A 1.339(8) . ?
F6A B2A 1.296(6) . ?
F8A B2A 1.344(12) . ?
F7A B2A 1.439(11) . ?
B2A F7B 1.625(17) . ?
B2A F6B 1.275(16) . ?
B2A F8B 1.246(13) . ?
C99B H99D 0.9700 . ?
C99B H99E 0.9700 . ?
C99B H99F 0.9700 . ?
C99B C1A 1.133(18) . ?
C1A N28B 1.49(2) . ?
N24B C92B 1.358(8) . ?
C92B H92B 0.9400 . ?
C92B C91B 1.334(9) . ?
C90B H90B 0.9400 . ?
C90B C89B 1.348(10) . ?
C90B C91B 1.328(11) . ?
C89B H89B 0.9400 . ?
C91B H91B 0.9400 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe0A N8 C29 C28 1.4(3) . . . . ?
Fe0A N8 C29 C30 178.3(2) . . . . ?
Fe0A N8 C33 C34 0.5(3) . . . . ?
Fe0A N8 C33 C32 -179.2(2) . . . . ?
Fe0A N7 C28 C29 -6.3(3) . . . . ?
Fe0A N7 C28 C27 173.9(2) . . . . ?
Fe0A N7 C24 C25 -174.1(3) . . . . ?
Fe0A N1 C5 C6 -7.0(3) . . . . ?
Fe0A N1 C5 C4 174.8(3) . . . . ?
Fe0A N1 C1 C2 -175.2(2) . . . . ?
Fe0A N2 C6 C5 -8.4(3) . . . . ?
Fe0A N2 C6 C7 168.3(2) . . . . ?
Fe0A N2 C10 C11 9.1(3) . . . . ?
Fe0A N2 C10 C9 -166.8(2) . . . . ?
Fe0A N3 C11 C10 -5.9(3) . . . . ?
Fe0A N3 C11 C12 173.53(17) . . . . ?
Fe0A N9 C34 C33 -13.0(3) . . . . ?
Fe0A N9 C34 C35 165.82(19) . . . . ?
Fe0B N16 C59 C58 165.70(17) . . . . ?
Fe0B N16 C59 C60 -13.3(3) . . . . ?
Fe0B N18 C69 C68 -174.8(3) . . . . ?
Fe0B N18 C65 C64 -6.1(3) . . . . ?
Fe0B N18 C65 C66 175.6(3) . . . . ?
Fe0B N17 C60 C59 0.2(3) . . . . ?
Fe0B N17 C60 C61 -178.7(2) . . . . ?
Fe0B N17 C64 C63 179.4(2) . . . . ?
Fe0B N17 C64 C65 1.2(3) . . . . ?
Fe0B N19 C74 C75 -6.6(3) . . . . ?
Fe0B N19 C74 C73 173.4(2) . . . . ?
Fe0B N19 C70 C71 -173.1(3) . . . . ?
Fe0B N21 C80 C79 -6.7(3) . . . . ?
Fe0B N21 C80 C81 172.69(19) . . . . ?
Fe0B N20 C79 C80 9.1(3) . . . . ?
Fe0B N20 C79 C78 -168.5(3) . . . . ?
Fe0B N20 C75 C74 -7.2(3) . . . . ?
Fe0B N20 C75 C76 169.4(3) . . . . ?
Fe0C N14 C56 C57 -13.6(3) . . . . ?
Fe0C N14 C56 C55 163.5(2) . . . . ?
Fe0C N14 C52 C51 15.9(4) . . . . ?
Fe0C N14 C52 C53 -163.8(3) . . . . ?
Fe0C N15 N16 Fe0B 27.4(4) . . . . ?
Fe0C N15 N16 C59 -170.37(19) . . . . ?
Fe0C N15 C57 C56 -6.7(3) . . . . ?
Fe0C N15 C57 C58 173.57(18) . . . . ?
Fe0C N11 C41 C42 16.2(3) . . . . ?
Fe0C N11 C41 C40 -163.3(3) . . . . ?
Fe0C N11 C37 C36 -13.7(3) . . . . ?
Fe0C N11 C37 C38 164.4(3) . . . . ?
Fe0C N10 N9 Fe0A 32.3(4) . . . . ?
Fe0C N10 N9 C34 -165.4(2) . . . . ?
Fe0C N10 C36 C35 169.84(19) . . . . ?
Fe0C N10 C36 C37 -9.9(3) . . . . ?
Fe0C N12 C42 C41 -2.4(4) . . . . ?
Fe0C N12 C42 C43 -179.5(3) . . . . ?
Fe0C N12 C46 C45 179.0(3) . . . . ?
Fe0C N13 C51 C52 6.5(4) . . . . ?
Fe0C N13 C51 C50 -172.9(3) . . . . ?
Fe0C N13 C47 C48 170.5(4) . . . . ?
N8 C29 C28 N7 3.3(4) . . . . ?
N8 C29 C28 C27 -176.8(3) . . . . ?
N8 C29 C30 C31 0.5(5) . . . . ?
N8 C33 C32 C31 1.3(5) . . . . ?
N7 C28 C27 C26 1.3(5) . . . . ?
N7 C24 C25 C26 0.3(6) . . . . ?
N1 C5 C4 C3 1.2(5) . . . . ?
N1 C1 C2 C3 0.5(5) . . . . ?
N2 C6 C5 N1 9.8(4) . . . . ?
N2 C6 C5 C4 -172.1(3) . . . . ?
N2 C6 C7 C8 -1.4(5) . . . . ?
N2 C10 C9 C8 -1.3(4) . . . . ?
N14 C56 C55 C54 0.5(5) . . . . ?
N14 C52 C53 C54 1.2(5) . . . . ?
N4 N3 C11 C10 179.3(2) . . . . ?
N4 N3 C11 C12 -1.3(3) . . . . ?
N15 N16 C59 C58 -1.6(3) . . . . ?
N15 N16 C59 C60 179.4(2) . . . . ?
N15 C57 C56 N14 13.6(3) . . . . ?
N15 C57 C56 C55 -163.5(3) . . . . ?
N15 C57 C58 C59 -0.2(3) . . . . ?
N3 N4 C13 C14 179.5(2) . . . . ?
N3 N4 C13 C12 0.1(3) . . . . ?
N3 C11 C10 N2 -1.7(3) . . . . ?
N3 C11 C10 C9 173.9(3) . . . . ?
N3 C11 C12 C13 1.4(3) . . . . ?
N22 N21 C80 C79 179.1(2) . . . . ?
N22 N21 C80 C81 -1.5(3) . . . . ?
N11 C41 C42 N12 -8.2(4) . . . . ?
N11 C41 C42 C43 168.8(3) . . . . ?
N11 C41 C40 C39 0.0(6) . . . . ?
N11 C37 C38 C39 -1.2(5) . . . . ?
N5 C18 C19 N6 -9.7(5) . . . . ?
N5 C18 C19 C20 170.5(3) . . . . ?
N5 C18 C17 C16 -0.7(5) . . . . ?
N5 C14 C13 N4 31.3(4) . . . . ?
N5 C14 C13 C12 -149.4(3) . . . . ?
N5 C14 C15 C16 -3.2(5) . . . . ?
N16 Fe0B N20 C79 -103.5(2) . . . . ?
N16 Fe0B N20 C75 87.9(2) . . . . ?
N16 N15 C57 C56 179.1(2) . . . . ?
N16 N15 C57 C58 -0.7(3) . . . . ?
N16 C59 C58 C57 1.1(3) . . . . ?
N16 C59 C60 N17 8.9(3) . . . . ?
N16 C59 C60 C61 -172.4(3) . . . . ?
N10 N9 C34 C33 179.7(2) . . . . ?
N10 N9 C34 C35 -1.4(3) . . . . ?
N10 C36 C37 N11 15.7(4) . . . . ?
N10 C36 C37 C38 -162.3(3) . . . . ?
N18 Fe0B N20 C79 77.7(2) . . . . ?
N18 Fe0B N20 C75 -90.8(2) . . . . ?
N18 C69 C68 C67 0.3(6) . . . . ?
N18 C65 C66 C67 -0.9(6) . . . . ?
N9 N10 C36 C35 -1.2(3) . . . . ?
N9 N10 C36 C37 179.1(2) . . . . ?
N9 C34 C33 N8 8.5(3) . . . . ?
N9 C34 C33 C32 -171.8(3) . . . . ?
N9 C34 C35 C36 0.7(3) . . . . ?
N17 C60 C61 C62 -0.4(4) . . . . ?
N17 C64 C63 C62 -1.0(5) . . . . ?
N17 C64 C65 N18 3.3(4) . . . . ?
N17 C64 C65 C66 -178.4(3) . . . . ?
N19 Fe0B N20 C79 171.4(2) . . . . ?
N19 Fe0B N20 C75 2.9(2) . . . . ?
N19 C74 C75 N20 8.8(4) . . . . ?
N19 C74 C75 C76 -167.4(3) . . . . ?
N19 C74 C73 C72 0.3(5) . . . . ?
N19 C70 C71 C72 0.5(6) . . . . ?
N21 Fe0B N20 C79 -10.1(2) . . . . ?
N21 Fe0B N20 C75 -178.7(2) . . . . ?
N21 N22 C82 C83 -178.7(2) . . . . ?
N21 N22 C82 C81 -0.4(3) . . . . ?
N21 C80 C79 N20 -1.1(4) . . . . ?
N21 C80 C79 C78 176.3(3) . . . . ?
N21 C80 C81 C82 1.3(3) . . . . ?
N23 C83 C82 N22 31.2(4) . . . . ?
N23 C83 C82 C81 -146.6(3) . . . . ?
N23 C83 C84 C85 -2.7(6) . . . . ?
N23 C87 C86 C85 -0.1(8) . . . . ?
N23 C87 C88 C89A 147.4(7) . . . . ?
N23 C87 C88 N24A -44.8(8) . . . . ?
N23 C87 C88 N24B 0.2(7) . . . . ?
N23 C87 C88 C89B 174.0(6) . . . . ?
N20 C79 C78 C77 -0.6(5) . . . . ?
N20 C75 C76 C77 -1.1(5) . . . . ?
N12 C42 C43 C44 1.1(5) . . . . ?
N12 C46 C45 C44 -0.5(7) . . . . ?
N13 C51 C52 N14 -14.2(4) . . . . ?
N13 C51 C52 C53 165.5(3) . . . . ?
N13 C51 C50 C49 2.1(7) . . . . ?
N13 C47 C48 C49 0.8(8) . . . . ?
C11 C10 C9 C8 -176.5(3) . . . . ?
C11 C12 C13 N4 -0.9(3) . . . . ?
C11 C12 C13 C14 179.8(3) . . . . ?
C6 N2 C10 C11 176.5(2) . . . . ?
C6 N2 C10 C9 0.6(4) . . . . ?
C6 C5 C4 C3 -176.9(3) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C10 N2 C6 C5 -175.8(2) . . . . ?
C10 N2 C6 C7 0.8(4) . . . . ?
C10 C11 C12 C13 -179.4(3) . . . . ?
C10 C9 C8 C7 0.7(5) . . . . ?
C29 N8 C33 C34 177.6(2) . . . . ?
C29 N8 C33 C32 -2.1(4) . . . . ?
C29 C28 C27 C26 -178.5(3) . . . . ?
C29 C30 C31 C32 -1.4(5) . . . . ?
N6 C19 C20 C21 -2.7(6) . . . . ?
C18 N5 C14 C13 -177.7(2) . . . . ?
C18 N5 C14 C15 3.0(4) . . . . ?
C18 C19 C20 C21 177.2(4) . . . . ?
C18 C17 C16 C15 0.4(6) . . . . ?
C28 N7 C24 C25 1.3(5) . . . . ?
C28 C29 C30 C31 176.9(3) . . . . ?
C28 C27 C26 C25 0.4(6) . . . . ?
C34 C33 C32 C31 -178.4(3) . . . . ?
C34 C35 C36 N10 0.3(3) . . . . ?
C34 C35 C36 C37 180.0(3) . . . . ?
C24 N7 C28 C29 177.7(3) . . . . ?
C24 N7 C28 C27 -2.1(4) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
C83 N23 C87 C86 -1.0(6) . . . . ?
C83 N23 C87 C88 179.4(3) . . . . ?
C83 C84 C85 C86 1.5(7) . . . . ?
C33 N8 C29 C28 -175.7(2) . . . . ?
C33 N8 C29 C30 1.2(4) . . . . ?
C33 C34 C35 C36 179.3(3) . . . . ?
C33 C32 C31 C30 0.5(5) . . . . ?
C57 N15 N16 Fe0B -160.9(2) . . . . ?
C57 N15 N16 C59 1.4(3) . . . . ?
C57 C56 C55 C54 177.4(3) . . . . ?
C30 C29 C28 N7 -173.3(3) . . . . ?
C30 C29 C28 C27 6.5(5) . . . . ?
C19 N6 C23 C22 1.0(9) . . . . ?
C19 C18 C17 C16 179.0(3) . . . . ?
C19 C20 C21 C22 1.9(7) . . . . ?
C14 N5 C18 C19 179.4(2) . . . . ?
C14 N5 C18 C17 -1.0(4) . . . . ?
C14 C15 C16 C17 1.5(6) . . . . ?
C56 N14 C52 C51 -179.3(3) . . . . ?
C56 N14 C52 C53 1.0(5) . . . . ?
C56 C57 C58 C59 -180.0(3) . . . . ?
C56 C55 C54 C53 1.7(5) . . . . ?
C12 C11 C10 N2 179.1(3) . . . . ?
C12 C11 C10 C9 -5.3(5) . . . . ?
C13 N4 N3 Fe0A -172.1(2) . . . . ?
C13 N4 N3 C11 0.8(3) . . . . ?
C13 C14 C15 C16 177.4(3) . . . . ?
C41 N11 C37 C36 -178.2(3) . . . . ?
C41 N11 C37 C38 -0.2(4) . . . . ?
C41 C42 C43 C44 -175.8(3) . . . . ?
C41 C40 C39 C38 -1.5(7) . . . . ?
C51 N13 C47 C48 -1.7(7) . . . . ?
C51 C52 C53 C54 -178.5(3) . . . . ?
C51 C50 C49 C48 -3.0(8) . . . . ?
C35 C34 C33 N8 -170.0(3) . . . . ?
C35 C34 C33 C32 9.6(5) . . . . ?
C35 C36 C37 N11 -164.0(3) . . . . ?
C35 C36 C37 C38 18.1(5) . . . . ?
C87 N23 C83 C82 -176.1(3) . . . . ?
C87 N23 C83 C84 2.5(5) . . . . ?
C87 C88 N24A C92A -167.2(6) . . . . ?
C87 C88 N24B C92B 178.3(7) . . . . ?
C87 C88 C89B C90B -175.8(8) . . . . ?
C59 C60 C61 C62 -179.0(3) . . . . ?
C58 C57 C56 N14 -166.7(3) . . . . ?
C58 C57 C56 C55 16.2(5) . . . . ?
C58 C59 C60 N17 -169.7(3) . . . . ?
C58 C59 C60 C61 9.0(5) . . . . ?
C20 C21 C22 C23 0.2(8) . . . . ?
C5 N1 C1 C2 1.0(4) . . . . ?
C5 C6 C7 C8 174.7(3) . . . . ?
C5 C4 C3 C2 0.4(6) . . . . ?
C21 C22 C23 N6 -1.7(9) . . . . ?
C1 N1 C5 C6 176.4(3) . . . . ?
C1 N1 C5 C4 -1.9(4) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C36 N10 N9 Fe0A -160.7(2) . . . . ?
C36 N10 N9 C34 1.5(3) . . . . ?
C36 C37 C38 C39 176.6(3) . . . . ?
C7 C6 C5 N1 -166.6(3) . . . . ?
C7 C6 C5 C4 11.5(5) . . . . ?
C52 N14 C56 C57 -179.0(2) . . . . ?
C52 N14 C56 C55 -1.9(4) . . . . ?
C52 C51 C50 C49 -177.3(4) . . . . ?
C37 N11 C41 C42 -179.7(3) . . . . ?
C37 N11 C41 C40 0.8(5) . . . . ?
C37 C38 C39 C40 2.1(6) . . . . ?
C60 N17 C64 C63 2.2(4) . . . . ?
C60 N17 C64 C65 -176.0(2) . . . . ?
C60 C59 C58 C57 179.8(3) . . . . ?
C60 C61 C62 C63 1.6(5) . . . . ?
C80 C79 C78 C77 -177.8(3) . . . . ?
C80 C81 C82 N22 -0.5(3) . . . . ?
C80 C81 C82 C83 177.4(3) . . . . ?
C15 C14 C13 N4 -149.3(3) . . . . ?
C15 C14 C13 C12 29.9(5) . . . . ?
C55 C54 C53 C52 -2.5(6) . . . . ?
C42 N12 C46 C45 1.2(6) . . . . ?
C42 C41 C40 C39 -179.4(4) . . . . ?
C42 C43 C44 C45 -0.3(6) . . . . ?
C64 N17 C60 C59 177.4(2) . . . . ?
C64 N17 C60 C61 -1.5(4) . . . . ?
C64 C63 C62 C61 -0.9(5) . . . . ?
C64 C65 C66 C67 -179.0(3) . . . . ?
C43 C44 C45 C46 0.0(6) . . . . ?
C79 N20 C75 C74 -175.4(3) . . . . ?
C79 N20 C75 C76 1.2(4) . . . . ?
C79 C80 C81 C82 -179.5(3) . . . . ?
C63 C64 C65 N18 -174.8(3) . . . . ?
C63 C64 C65 C66 3.5(5) . . . . ?
C69 N18 C65 C64 178.5(3) . . . . ?
C69 N18 C65 C66 0.2(5) . . . . ?
C81 C80 C79 N20 179.7(3) . . . . ?
C81 C80 C79 C78 -2.9(6) . . . . ?
C82 N22 N21 Fe0B -170.8(2) . . . . ?
C82 N22 N21 C80 1.2(3) . . . . ?
C82 C83 C84 C85 175.8(4) . . . . ?
C65 N18 C69 C68 0.1(5) . . . . ?
C65 C64 C63 C62 176.9(3) . . . . ?
C65 C66 C67 C68 1.3(6) . . . . ?
C17 C18 C19 N6 170.7(4) . . . . ?
C17 C18 C19 C20 -9.2(5) . . . . ?
C40 C41 C42 N12 171.2(3) . . . . ?
C40 C41 C42 C43 -11.7(6) . . . . ?
C74 N19 C70 C71 1.8(5) . . . . ?
C74 C75 C76 C77 174.8(4) . . . . ?
C74 C73 C72 C71 2.0(6) . . . . ?
C70 N19 C74 C75 177.8(3) . . . . ?
C70 N19 C74 C73 -2.2(4) . . . . ?
C50 C51 C52 N14 165.2(4) . . . . ?
C50 C51 C52 C53 -15.1(6) . . . . ?
C50 C49 C48 C47 1.6(8) . . . . ?
C75 N20 C79 C80 177.3(2) . . . . ?
C75 N20 C79 C78 -0.3(4) . . . . ?
C75 C74 C73 C72 -179.7(3) . . . . ?
C84 C83 C82 N22 -147.4(3) . . . . ?
C84 C83 C82 C81 34.8(5) . . . . ?
C84 C85 C86 C87 -0.2(8) . . . . ?
C66 C67 C68 C69 -1.0(7) . . . . ?
C47 N13 C51 C52 179.6(3) . . . . ?
C47 N13 C51 C50 0.2(6) . . . . ?
C46 N12 C42 C41 175.6(3) . . . . ?
C46 N12 C42 C43 -1.5(5) . . . . ?
C73 C74 C75 N20 -171.3(3) . . . . ?
C73 C74 C75 C76 12.6(5) . . . . ?
C73 C72 C71 C70 -2.4(7) . . . . ?
C78 C77 C76 C75 0.2(6) . . . . ?
C86 C87 C88 C89A -32.1(8) . . . . ?
C86 C87 C88 N24A 135.7(7) . . . . ?
C86 C87 C88 N24B -179.3(6) . . . . ?
C86 C87 C88 C89B -5.5(9) . . . . ?
C23 N6 C19 C18 -178.6(4) . . . . ?
C23 N6 C19 C20 1.2(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 168.3(5) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 179.4(5) . . . . ?
C88 N24B C92B C91B 0.0(14) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -1.9(13) . . . . ?
N24B C92B C91B C90B -5.7(16) . . . . ?
C89B C88 N24B C92B 3.8(11) . . . . ?
C89B C90B C91B C92B 7.6(18) . . . . ?
C91B C90B C89B C88 -4.1(19) . . . . ?
