#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713866.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_7713866
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             2023-06-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-17 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                91.06(3)
_cell_angle_beta                 95.94(3)
_cell_angle_gamma                108.21(3)
_cell_formula_units_Z            2
_cell_length_a                   14.070(3)
_cell_length_b                   14.530(3)
_cell_length_c                   24.500(5)
_cell_measurement_reflns_used    9395
_cell_measurement_temperature    170
_cell_measurement_theta_max      22.657
_cell_measurement_theta_min      1.289
_cell_volume                     4725.5(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      170
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type
'High Precision 1-Axis Goniostat at P11 beamline(Petra III, DESY)'
_diffrn_measurement_method       '? scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.897
_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       -28
_diffrn_reflns_number            62531
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.657
_diffrn_reflns_theta_min         1.289
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.534
_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         1.798
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0051(5)
_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   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         17032
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0556
_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)+(0.1105P)²+2.2653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15415
_reflns_number_total             17032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_170k
_cod_original_cell_volume        4725.5(18)
_cod_database_code               7713866
_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 F15B-F13B \\sim F16B-F13B
 with sigma of 0.04
 F15A-F13A \\sim F15B-F16B
 with sigma of 0.04
 F15A-F14A \\sim F15B-F14B
 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
 F15A-F16A \\sim F15B-F16A
 with sigma of 0.04
 F15A-F13B \\sim F15B-F13B
 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
 F5A-F8A \\sim F5B-F8B
 with sigma of 0.04
 F6A-F7A \\sim F6B-F7B
 with sigma of 0.04
 F5A-F6A \\sim F5B-F6B
 with sigma of 0.04
 F6A-B2A \\sim F6B-B2B
 with sigma of 0.02
 F5A-F7A \\sim F5B-F7B
 with sigma of 0.04
 F8A-B2A \\sim F8B-B2B
 with sigma of 0.02
 F6A-F8A \\sim F6B-F8B
 with sigma of 0.04
 F7A-B2A \\sim F7B-B2B
 with sigma of 0.02
 F5A-B2A \\sim F5B-B2B
 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
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,
Uanis(F15B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B2B) \\sim Ueq, Uanis(F7B) \\sim Ueq, Uanis(F5B) \\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(0.8) F15A(0.8) F13A(0.8) F14A(0.8) F10A(0.8) F12A(0.8)
 F16A(0.8) 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(0.2) F11B(0.2)
 F10B(0.2) F12B(0.2) F15B(0.2) F16B(0.2) F14B(0.2) F5A(0.8) F6A(0.8) F8A(0.8)
 F7A(0.8) B2A(0.8) C99B(0.22) H99D(0.22) H99E(0.22) H99F(0.22) C1A(0.22)
 N28B(0.22) F7B(0.2) F5B(0.2) B2B(0.2) F6B(0.2) F8B(0.2)
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), C91(H91), C76(H76), C71(H71), C92(H92), C89(H89), C90(H90)
6.b 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 0.33402(3) 0.42417(3) 0.14954(2) 0.04649(11) Uani 1 1 d . . . . .
Fe0B Fe 0.24341(3) 0.57843(3) 0.37535(2) 0.05220(12) Uani 1 1 d . . . . .
Fe0C Fe 0.09672(3) 0.30483(3) 0.26634(2) 0.05083(12) Uani 1 1 d . . . . .
F2 F 0.13831(17) 0.05103(16) 0.43156(9) 0.0852(6) Uani 1 1 d . . . . .
F4 F 0.17383(19) 0.02666(17) 0.52063(10) 0.0932(6) Uani 1 1 d . . . . .
F9 F 0.7203(2) 0.3047(2) 0.43854(10) 0.1038(8) Uani 1 1 d D . . . .
F1 F 0.2964(2) 0.1139(2) 0.47517(12) 0.1086(8) Uani 1 1 d . . . . .
N8 N 0.33702(17) 0.53882(15) 0.11184(9) 0.0498(5) Uani 1 1 d . . . . .
F3 F 0.1766(3) 0.1763(2) 0.49397(13) 0.1330(12) Uani 1 1 d . . . . .
N7 N 0.45753(17) 0.44212(16) 0.11146(9) 0.0509(5) Uani 1 1 d . . . . .
F11A F 0.6147(3) 0.2731(3) 0.36017(19) 0.1086(14) Uani 0.8 1 d D . P A 1
F15A F 0.5749(7) 0.1777(8) 0.1307(4) 0.190(4) Uani 0.8 1 d D . P B 1
N1 N 0.24428(17) 0.32720(16) 0.09357(9) 0.0529(5) Uani 1 1 d . . . . .
N2 N 0.34111(17) 0.30823(15) 0.18245(9) 0.0505(5) Uani 1 1 d . . . . .
N14 N 0.16434(18) 0.19393(16) 0.27775(10) 0.0561(5) Uani 1 1 d . . . . .
N4 N 0.47263(17) 0.56670(16) 0.24263(9) 0.0503(5) Uani 1 1 d . . . . .
H4 H 0.464900 0.621618 0.231849 0.060 Uiso 1 1 calc R U . . .
N15 N 0.22191(17) 0.36988(16) 0.32741(9) 0.0506(5) Uani 1 1 d . . . . .
F13A F 0.7263(5) 0.2397(5) 0.1046(3) 0.145(3) Uani 0.8 1 d D . P B 1
N3 N 0.42343(17) 0.47958(15) 0.21745(9) 0.0490(5) Uani 1 1 d . . . . .
N22 N 0.35335(18) 0.68865(16) 0.28066(9) 0.0533(5) Uani 1 1 d . . . . .
H22 H 0.415373 0.690396 0.291924 0.064 Uiso 1 1 calc R U . . .
N11 N -0.03214(17) 0.35085(17) 0.25369(10) 0.0543(5) Uani 1 1 d . . . . .
N5 N 0.56142(17) 0.71969(16) 0.32452(9) 0.0535(5) Uani 1 1 d . . . . .
N16 N 0.27243(17) 0.45725(16) 0.35359(9) 0.0507(5) Uani 1 1 d . . . . .
F14A F 0.6545(4) 0.0790(3) 0.1000(2) 0.1255(15) Uani 0.8 1 d D . P B 1
N10 N 0.13045(16) 0.40120(16) 0.20057(9) 0.0500(5) Uani 1 1 d . . . . .
N18 N 0.2614(2) 0.70887(18) 0.41127(10) 0.0621(6) Uani 1 1 d . . . . .
N9 N 0.20948(17) 0.44747(16) 0.17289(9) 0.0491(5) Uani 1 1 d . . . . .
F10A F 0.5924(3) 0.3631(5) 0.43253(16) 0.1315(18) Uani 0.8 1 d D . P A 1
N17 N 0.37581(18) 0.60570(18) 0.41280(9) 0.0573(5) Uani 1 1 d . . . . .
N19 N 0.1671(2) 0.50406(18) 0.43235(11) 0.0627(6) Uani 1 1 d . . . . .
N21 N 0.27283(18) 0.64325(17) 0.30609(9) 0.0545(5) Uani 1 1 d . . . . .
F12A F 0.7130(3) 0.4189(3) 0.38053(19) 0.1209(12) Uani 0.8 1 d D . P A 1
N23 N 0.4826(2) 0.75212(18) 0.19757(10) 0.0601(6) Uani 1 1 d . . . . .
N20 N 0.11106(18) 0.56214(19) 0.34246(11) 0.0620(6) Uani 1 1 d . . . . .
N12 N -0.00325(19) 0.23919(19) 0.33173(11) 0.0629(6) Uani 1 1 d . . . . .
N13 N 0.00764(19) 0.17745(18) 0.20562(12) 0.0641(6) Uani 1 1 d . . . . .
N26 N -0.1203(3) 0.5082(3) 0.04049(15) 0.0896(9) Uani 1 1 d . . . . .
C11 C 0.4550(2) 0.41484(19) 0.24772(11) 0.0511(6) Uani 1 1 d . . . . .
C6 C 0.2928(2) 0.2225(2) 0.15550(12) 0.0566(6) Uani 1 1 d . . . . .
C10 C 0.4086(2) 0.31502(19) 0.22712(11) 0.0524(6) Uani 1 1 d . . . . .
C29 C 0.4146(2) 0.5806(2) 0.08291(11) 0.0538(6) Uani 1 1 d . . . . .
N6 N 0.4925(2) 0.8745(2) 0.32292(14) 0.0804(8) Uani 1 1 d . . . . .
C18 C 0.6191(2) 0.8010(2) 0.35361(12) 0.0578(6) Uani 1 1 d . . . . .
C28 C 0.4864(2) 0.5259(2) 0.08406(11) 0.0533(6) Uani 1 1 d . . . . .
C34 C 0.1841(2) 0.51778(19) 0.14446(11) 0.0515(6) Uani 1 1 d . . . . .
C24 C 0.5171(2) 0.3851(2) 0.11280(12) 0.0557(6) Uani 1 1 d . . . . .
H24 H 0.497236 0.325956 0.130912 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4304(2) 0.2334(2) 0.24622(12) 0.0603(7) Uani 1 1 d . . . . .
H9 H 0.478255 0.238203 0.277339 0.072 Uiso 1 1 calc R U . . .
C83 C 0.4053(2) 0.7842(2) 0.20119(12) 0.0604(7) Uani 1 1 d . . . . .
C33 C 0.2604(2) 0.57561(19) 0.11264(11) 0.0520(6) Uani 1 1 d . . . . .
C57 C 0.2766(2) 0.3090(2) 0.34173(11) 0.0543(6) Uani 1 1 d . . . . .
C30 C 0.4176(2) 0.6626(2) 0.05437(12) 0.0613(7) Uani 1 1 d . . . . .
H30 H 0.471951 0.691526 0.033807 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5765(2) 0.8830(2) 0.35656(12) 0.0583(6) Uani 1 1 d . . . . .
C14 C 0.5980(2) 0.6455(2) 0.32072(11) 0.0562(6) Uani 1 1 d . . . . .
C56 C 0.2380(2) 0.2089(2) 0.31927(12) 0.0566(6) Uani 1 1 d . . . . .
C12 C 0.5260(2) 0.4625(2) 0.29083(11) 0.0551(6) Uani 1 1 d . . . . .
H12 H 0.560695 0.434465 0.317574 0.066 Uiso 1 1 calc R U . . .
C32 C 0.2600(2) 0.6583(2) 0.08495(12) 0.0603(7) Uani 1 1 d . . . . .
H32 H 0.205884 0.684061 0.085809 0.072 Uiso 1 1 calc R U . . .
C13 C 0.5356(2) 0.5594(2) 0.28671(11) 0.0530(6) Uani 1 1 d . . . . .
C27 C 0.5750(2) 0.5540(2) 0.05995(13) 0.0647(7) Uani 1 1 d . . . . .
H27 H 0.593689 0.612991 0.041647 0.078 Uiso 1 1 calc R U . . .
C96 C -0.1045(3) 0.4370(3) 0.03873(15) 0.0727(8) Uani 1 1 d . . . . .
C41 C -0.1138(2) 0.3088(2) 0.27908(13) 0.0588(6) Uani 1 1 d . . . . .
C51 C 0.0409(2) 0.0996(2) 0.20817(15) 0.0668(8) Uani 1 1 d . . . . .
C31 C 0.3400(3) 0.7019(2) 0.05630(13) 0.0655(7) Uani 1 1 d . . . . .
H31 H 0.341940 0.759150 0.037742 0.079 Uiso 1 1 calc R U . . .
C35 C 0.0874(2) 0.5163(2) 0.15181(11) 0.0548(6) Uani 1 1 d . . . . .
H35 H 0.051023 0.556514 0.136261 0.066 Uiso 1 1 calc R U . . .
C87 C 0.5583(3) 0.8022(2) 0.16888(14) 0.0688(8) Uani 1 1 d . . . . .
C59 C 0.3583(2) 0.4498(2) 0.38250(11) 0.0553(6) Uani 1 1 d . . . . .
C58 C 0.3619(2) 0.3558(2) 0.37623(12) 0.0588(7) Uani 1 1 d . . . . .
H58 H 0.411958 0.329972 0.392164 0.071 Uiso 1 1 calc R U . . .
C20 C 0.6210(3) 0.9641(2) 0.39264(14) 0.0680(8) Uani 1 1 d . . . . .
H20 H 0.678949 0.968037 0.417345 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2298(2) 0.2331(2) 0.10600(12) 0.0582(6) Uani 1 1 d . . . . .
C21 C 0.5796(3) 1.0382(2) 0.39189(15) 0.0710(8) Uani 1 1 d . . . . .
H21 H 0.610512 1.095026 0.415151 0.085 Uiso 1 1 calc R U . . .
C1 C 0.1939(2) 0.3445(2) 0.04770(12) 0.0594(6) Uani 1 1 d . . . . .
H1 H 0.204613 0.409808 0.038337 0.071 Uiso 1 1 calc R U . . .
C36 C 0.0566(2) 0.4429(2) 0.18698(11) 0.0538(6) Uani 1 1 d . . . . .
C7 C 0.3103(3) 0.1379(2) 0.17334(14) 0.0650(7) Uani 1 1 d . . . . .
H7 H 0.274874 0.076855 0.154792 0.078 Uiso 1 1 calc R U . . .
C52 C 0.1198(2) 0.1045(2) 0.25334(14) 0.0623(7) Uani 1 1 d . . . . .
C37 C -0.0378(2) 0.4054(2) 0.21101(12) 0.0558(6) Uani 1 1 d . . . . .
C25 C 0.6060(2) 0.4093(2) 0.08880(13) 0.0641(7) Uani 1 1 d . . . . .
H25 H 0.646045 0.367245 0.090194 0.077 Uiso 1 1 calc R U . . .
C60 C 0.4222(2) 0.5370(2) 0.41288(12) 0.0585(6) Uani 1 1 d . . . . .
F16A F 0.5953(4) 0.1689(5) 0.0441(2) 0.176(2) Uani 0.8 1 d D . P B 1
C80 C 0.1929(2) 0.6563(2) 0.27576(13) 0.0612(7) Uani 1 1 d . . . . .
C61 C 0.5186(2) 0.5553(3) 0.44015(13) 0.0697(8) Uani 1 1 d . . . . .
H61 H 0.551341 0.507171 0.440182 0.084 Uiso 1 1 calc R U . . .
C15 C 0.6917(2) 0.6480(2) 0.34659(14) 0.0659(7) Uani 1 1 d . . . . .
H15 H 0.714788 0.593379 0.343994 0.079 Uiso 1 1 calc R U . . .
C8 C 0.3798(3) 0.1445(2) 0.21830(14) 0.0686(8) Uani 1 1 d . . . . .
H8 H 0.393348 0.087713 0.230426 0.082 Uiso 1 1 calc R U . . .
C55 C 0.2702(3) 0.1333(2) 0.33983(14) 0.0671(8) Uani 1 1 d . . . . .
H55 H 0.322147 0.144636 0.369569 0.080 Uiso 1 1 calc R U . . .
C42 C -0.0951(2) 0.2511(2) 0.32596(13) 0.0600(7) Uani 1 1 d . . . . .
N24 N 0.6429(3) 0.6857(4) 0.1934(2) 0.1229(17) Uani 1 1 d . . . . .
C54 C 0.2238(3) 0.0416(2) 0.31545(16) 0.0770(9) Uani 1 1 d . . . . .
H54 H 0.243031 -0.011486 0.329168 0.092 Uiso 1 1 calc R U . . .
C64 C 0.4214(2) 0.6926(2) 0.44016(12) 0.0642(7) Uani 1 1 d . . . . .
C43 C -0.1651(2) 0.2142(2) 0.36277(14) 0.0640(7) Uani 1 1 d . . . . .
H43 H -0.230156 0.221574 0.357219 0.077 Uiso 1 1 calc R U . . .
C2 C 0.1265(3) 0.2708(3) 0.01318(14) 0.0703(8) Uani 1 1 d . . . . .
H2 H 0.092870 0.285505 -0.019524 0.084 Uiso 1 1 calc R U . . .
C38 C -0.1290(2) 0.4198(3) 0.19090(14) 0.0676(8) Uani 1 1 d . . . . .
H38 H -0.132502 0.458801 0.160532 0.081 Uiso 1 1 calc R U . . .
C79 C 0.0980(2) 0.6105(2) 0.29675(14) 0.0672(8) Uani 1 1 d . . . . .
C63 C 0.5172(3) 0.7142(3) 0.46777(13) 0.0738(9) Uani 1 1 d . . . . .
H63 H 0.548983 0.775469 0.486783 0.089 Uiso 1 1 calc R U . . .
C26 C 0.6356(2) 0.4960(3) 0.06269(14) 0.0695(8) Uani 1 1 d . . . . .
H26 H 0.697267 0.515006 0.046881 0.083 Uiso 1 1 calc R U . . .
C69 C 0.1949(3) 0.7578(2) 0.40867(14) 0.0698(8) Uani 1 1 d . . . . .
H69 H 0.129317 0.727652 0.390202 0.084 Uiso 1 1 calc R U . . .
C81 C 0.2255(3) 0.7134(2) 0.23115(13) 0.0642(7) Uani 1 1 d . . . . .
H81 H 0.185264 0.734724 0.203884 0.077 Uiso 1 1 calc R U . . .
C62 C 0.5657(3) 0.6451(3) 0.46725(14) 0.0757(9) Uani 1 1 d . . . . .
H62 H 0.631934 0.659236 0.485593 0.091 Uiso 1 1 calc R U . . .
C82 C 0.3271(2) 0.7314(2) 0.23551(12) 0.0585(6) Uani 1 1 d . . . . .
C53 C 0.1496(3) 0.0258(2) 0.27122(16) 0.0737(9) Uani 1 1 d . . . . .
H53 H 0.119833 -0.036877 0.253517 0.088 Uiso 1 1 calc R U . . .
C4 C 0.1619(3) 0.1561(2) 0.07344(15) 0.0703(8) Uani 1 1 d . . . . .
H4A H 0.152245 0.090996 0.083060 0.084 Uiso 1 1 calc R U . . .
C88 C 0.6450(3) 0.7636(3) 0.16658(15) 0.0741(8) Uani 1 1 d . . . . .
N25 N 0.3684(4) 0.2175(4) 0.0047(2) 0.1320(17) Uani 1 1 d . . . . .
C65 C 0.3556(3) 0.7532(2) 0.43818(12) 0.0653(7) Uani 1 1 d . . . . .
C17 C 0.7136(2) 0.8093(2) 0.37938(14) 0.0672(7) Uani 1 1 d . . . . .
H17 H 0.753347 0.867723 0.399239 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1093(3) 0.1759(3) 0.02720(16) 0.0763(9) Uani 1 1 d . . . . .
H3 H 0.061320 0.124592 0.004991 0.092 Uiso 1 1 calc R U . . .
C44 C -0.1392(2) 0.1675(2) 0.40689(15) 0.0690(8) Uani 1 1 d . . . . .
H44 H -0.185696 0.143141 0.432731 0.083 Uiso 1 1 calc R U . . .
C40 C -0.2064(2) 0.3211(3) 0.26097(16) 0.0735(8) Uani 1 1 d . . . . .
H40 H -0.264122 0.292097 0.279141 0.088 Uiso 1 1 calc R U . . .
C74 C 0.0652(3) 0.4750(2) 0.41990(15) 0.0704(8) Uani 1 1 d . . . . .
C70 C 0.2050(3) 0.4731(2) 0.47809(14) 0.0709(8) Uani 1 1 d . . . . .
H70 H 0.275929 0.494540 0.487735 0.085 Uiso 1 1 calc R U . . .
C50 C 0.0023(3) 0.0210(2) 0.16966(17) 0.0799(10) Uani 1 1 d . . . . .
H50 H 0.025651 -0.033649 0.172324 0.096 Uiso 1 1 calc R U . . .
C75 C 0.0327(2) 0.5156(3) 0.37025(16) 0.0738(9) Uani 1 1 d . . . . .
C16 C 0.7498(2) 0.7313(3) 0.37590(15) 0.0720(8) Uani 1 1 d . . . . .
H16 H 0.814406 0.735497 0.393700 0.086 Uiso 1 1 calc R U . . .
C39 C -0.2125(3) 0.3761(3) 0.21632(15) 0.0774(9) Uani 1 1 d . . . . .
H39 H -0.275327 0.383708 0.203036 0.093 Uiso 1 1 calc R U . . .
C84 C 0.3938(3) 0.8655(2) 0.17467(15) 0.0769(9) Uani 1 1 d . . . . .
H84 H 0.336147 0.885532 0.176968 0.092 Uiso 1 1 calc R U . . .
C49 C -0.0701(3) 0.0238(3) 0.12770(18) 0.0870(11) Uani 1 1 d . . . . .
H49 H -0.096115 -0.028668 0.100934 0.104 Uiso 1 1 calc R U . . .
C22 C 0.4939(3) 1.0300(3) 0.35754(17) 0.0794(9) Uani 1 1 d . . . . .
H22A H 0.464176 1.080449 0.356347 0.095 Uiso 1 1 calc R U . . .
C66 C 0.3832(3) 0.8470(3) 0.46158(15) 0.0823(10) Uani 1 1 d . . . . .
H66 H 0.449124 0.876533 0.479756 0.099 Uiso 1 1 calc R U . . .
C95 C -0.0840(4) 0.3450(3) 0.0383(2) 0.0947(12) Uani 1 1 d . . . . .
H95A H -0.060754 0.333892 0.003171 0.142 Uiso 1 1 calc R U . . .
H95B H -0.145612 0.292435 0.043131 0.142 Uiso 1 1 calc R U . . .
H95C H -0.031675 0.346691 0.068387 0.142 Uiso 1 1 calc R U . . .
C47 C -0.0632(3) 0.1768(3) 0.16517(16) 0.0758(9) Uani 1 1 d . . . . .
H47 H -0.087519 0.230870 0.163757 0.091 Uiso 1 1 calc R U . . .
C48 C -0.1044(3) 0.1023(3) 0.12471(18) 0.0862(11) Uani 1 1 d . . . . .
H48 H -0.154124 0.105786 0.096211 0.103 Uiso 1 1 calc R U . . .
C46 C 0.0200(3) 0.1937(3) 0.37525(16) 0.0748(9) Uani 1 1 d . . . . .
H46 H 0.085289 0.186846 0.380218 0.090 Uiso 1 1 calc R U . . .
C85 C 0.4708(4) 0.9150(3) 0.14506(18) 0.0917(12) Uani 1 1 d . . . . .
H85 H 0.466503 0.970301 0.126094 0.110 Uiso 1 1 calc R U . . .
C67 C 0.3147(4) 0.8963(3) 0.45829(17) 0.0912(12) Uani 1 1 d . . . . .
H67 H 0.332952 0.960710 0.473803 0.109 Uiso 1 1 calc R U . . .
C94 C 0.3647(4) 0.1398(4) 0.0130(2) 0.1041(14) Uani 1 1 d . . . . .
C73 C 0.0016(3) 0.4127(3) 0.45252(19) 0.0865(12) Uani 1 1 d . . . . .
H73 H -0.069329 0.393283 0.443269 0.104 Uiso 1 1 calc R U . . .
C77 C -0.0771(3) 0.5673(4) 0.3052(2) 0.0989(14) Uani 1 1 d . . . . .
H77 H -0.142504 0.569610 0.292653 0.119 Uiso 1 1 calc R U . . .
C78 C 0.0034(3) 0.6142(3) 0.27695(17) 0.0864(11) Uani 1 1 d . . . . .
H78 H -0.006003 0.647877 0.244999 0.104 Uiso 1 1 calc R U . . .
C68 C 0.2187(4) 0.8518(3) 0.43218(16) 0.0828(10) Uani 1 1 d . . . . .
H68 H 0.169738 0.884527 0.430250 0.099 Uiso 1 1 calc R U . . .
C86 C 0.5542(3) 0.8840(3) 0.14300(18) 0.0888(11) Uani 1 1 d . . . . .
H86 H 0.608201 0.919304 0.123753 0.107 Uiso 1 1 calc R U . . .
C23 C 0.4520(3) 0.9458(3) 0.32472(19) 0.0937(13) Uani 1 1 d . . . . .
H23 H 0.390790 0.938315 0.302082 0.112 Uiso 1 1 calc R U . . .
C72 C 0.0427(4) 0.3793(3) 0.4985(2) 0.0963(14) Uani 1 1 d . . . . .
H72 H 0.000383 0.334851 0.520501 0.116 Uiso 1 1 calc R U . . .
C45 C -0.0452(3) 0.1558(3) 0.41372(16) 0.0762(9) Uani 1 1 d . . . . .
H45 H -0.025832 0.122822 0.443861 0.091 Uiso 1 1 calc R U . . .
C91 C 0.7974(3) 0.6847(4) 0.1631(2) 0.1063(14) Uani 1 1 d . . . . .
H91 H 0.852310 0.659531 0.165455 0.128 Uiso 1 1 calc R U . . .
C76 C -0.0638(3) 0.5175(4) 0.35109(19) 0.0909(13) Uani 1 1 d . . . . .
H76 H -0.119819 0.484518 0.369621 0.109 Uiso 1 1 calc R U . . .
C71 C 0.1444(4) 0.4106(3) 0.51205(18) 0.0884(11) Uani 1 1 d . . . . .
H71 H 0.173616 0.390000 0.544337 0.106 Uiso 1 1 calc R U . . .
B3 B 0.6554(3) 0.3354(3) 0.40458(15) 0.0648(8) Uani 1 1 d D . . . .
C92 C 0.7155(4) 0.6449(5) 0.1901(2) 0.123(2) Uani 1 1 d . . . . .
H92 H 0.709601 0.585756 0.207422 0.148 Uiso 1 1 calc R U . . .
B1 B 0.1947(3) 0.0934(3) 0.48034(18) 0.0733(9) Uani 1 1 d . . . . .
C89 C 0.7197(4) 0.7993(4) 0.1327(3) 0.1218(19) Uani 1 1 d . . . . .
H89 H 0.717491 0.850257 0.109335 0.146 Uiso 1 1 calc R U . . .
C90 C 0.7971(4) 0.7603(4) 0.1331(3) 0.134(2) Uani 1 1 d . . . . .
H90 H 0.850913 0.787433 0.111787 0.161 Uiso 1 1 calc R U . . .
C93 C 0.3586(5) 0.0406(5) 0.0238(3) 0.146(2) Uani 1 1 d . . . . .
H93A H 0.311923 -0.003330 -0.004891 0.219 Uiso 1 1 calc R U . . .
H93B H 0.334379 0.024918 0.059661 0.219 Uiso 1 1 calc R U . . .
H93C H 0.425549 0.033193 0.024034 0.219 Uiso 1 1 calc R U . . .
B4 B 0.6396(4) 0.1650(4) 0.0990(2) 0.0910(13) Uani 1 1 d D . . . .
N28A N 0.0065(8) -0.1972(7) 0.3367(6) 0.223(4) Uani 0.78 1 d D U P C 1
C100 C -0.0231(8) -0.1359(7) 0.3460(6) 0.171(3) Uani 0.78 1 d D U P C 1
C99A C -0.0491(7) -0.0513(6) 0.3555(5) 0.168(4) Uani 0.78 1 d D U P C 1
H99A H -0.103928 -0.049685 0.327759 0.252 Uiso 0.78 1 calc R U P C 1
H99B H 0.009582 0.005982 0.353187 0.252 Uiso 0.78 1 calc R U P C 1
H99C H -0.071201 -0.051405 0.392168 0.252 Uiso 0.78 1 calc R U P C 1
N27B N 0.7906(13) 0.9923(15) 0.2593(7) 0.234(8) Uani 0.7 1 d D U P D 1
C98B C 0.7326(11) 1.0309(9) 0.2511(5) 0.166(5) Uani 0.7 1 d D U P D 1
C97B C 0.6522(9) 1.0727(9) 0.2439(5) 0.180(6) Uani 0.7 1 d D U P D 1
H97A H 0.622585 1.062742 0.205438 0.271 Uiso 0.7 1 calc R U P D 1
H97B H 0.678875 1.142375 0.253965 0.271 Uiso 0.7 1 calc R U P D 1
H97C H 0.600462 1.041432 0.267515 0.271 Uiso 0.7 1 calc R U P D 1
N27A N 0.9201(18) 0.8430(17) 0.2770(12) 0.178(8) Uani 0.3 1 d D U P E 2
C98A C 0.8759(18) 0.8969(18) 0.2746(10) 0.141(7) Uani 0.3 1 d D U P E 2
C97A C 0.830(3) 0.974(2) 0.2770(15) 0.160(10) Uani 0.3 1 d D U P E 2
H97D H 0.856214 1.021263 0.249706 0.239 Uiso 0.3 1 calc R U P E 2
H97E H 0.847459 1.006334 0.313762 0.239 Uiso 0.3 1 calc R U P E 2
H97F H 0.757127 0.946284 0.269028 0.239 Uiso 0.3 1 calc R U P E 2
F13B F 0.6918(11) 0.1294(12) 0.1489(7) 0.132(5) Uani 0.2 1 d D U P B 2
F11B F 0.6625(14) 0.3273(16) 0.3519(4) 0.105(5) Uani 0.2 1 d D U P A 2
F10B F 0.5568(7) 0.2634(8) 0.4083(6) 0.094(3) Uani 0.2 1 d D U P A 2
F12B F 0.6418(14) 0.4166(9) 0.4155(7) 0.105(5) Uani 0.2 1 d D U P A 2
F15B F 0.5704(12) 0.1814(14) 0.1303(7) 0.075(4) Uani 0.2 1 d D U P B 2
F16B F 0.7086(15) 0.2370(14) 0.0827(8) 0.106(7) Uani 0.2 1 d D U P B 2
F14B F 0.6076(17) 0.0956(13) 0.0667(8) 0.145(6) Uani 0.2 1 d D U P B 2
F5A F 0.1660(4) 0.8982(4) 0.1484(2) 0.138(2) Uani 0.8 1 d D . P F 1
F6A F 0.0450(7) 0.8849(7) 0.0809(3) 0.187(4) Uani 0.8 1 d D . P F 1
F8A F 0.0686(5) 0.7526(4) 0.1130(3) 0.149(3) Uani 0.8 1 d D . P F 1
F7A F 0.1780(5) 0.8421(4) 0.0646(2) 0.166(2) Uani 0.8 1 d D . P F 1
B2A B 0.1140(7) 0.8469(5) 0.1012(4) 0.087(2) Uani 0.8 1 d D . P F 1
C99B C -0.0073(18) 0.774(2) 0.3939(14) 0.127(7) Uani 0.22 1 d D U P G 2
H99D H -0.070857 0.733005 0.374017 0.191 Uiso 0.22 1 calc R U P G 2
H99E H 0.013120 0.739915 0.424617 0.191 Uiso 0.22 1 calc R U P G 2
H99F H 0.044895 0.790377 0.368875 0.191 Uiso 0.22 1 calc R U P G 2
C1A C -0.018(4) 0.843(3) 0.4101(18) 0.193(10) Uani 0.22 1 d D U P G 2
N28B N -0.026(4) 0.892(3) 0.4600(16) 0.249(13) Uani 0.22 1 d D U P G 2
F7B F 0.0645(11) 0.8199(11) 0.1664(6) 0.108(4) Uani 0.2 1 d D U P H 2
F5B F 0.0319(13) 0.8846(13) 0.0837(7) 0.068(4) Uani 0.2 1 d D U P H 2
B2B B 0.0914(17) 0.8434(14) 0.1162(9) 0.073(9) Uani 0.2 1 d D U P H 2
F6B F 0.1835(12) 0.9112(15) 0.1174(8) 0.138(8) Uani 0.2 1 d D U P H 2
F8B F 0.0934(18) 0.7622(12) 0.0871(10) 0.129(8) Uani 0.2 1 d D U P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0000 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0089 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2722 0.6595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0022 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe0A N7 80.01(9) . . ?
N8 Fe0A N1 98.44(10) . . ?
N8 Fe0A N3 101.22(9) . . ?
N8 Fe0A N9 79.74(9) . . ?
N7 Fe0A N9 159.73(9) . . ?
N1 Fe0A N7 94.45(9) . . ?
N1 Fe0A N9 87.67(9) . . ?
N2 Fe0A N8 174.05(9) . . ?
N2 Fe0A N7 94.20(9) . . ?
N2 Fe0A N1 80.56(10) . . ?
N2 Fe0A N3 79.79(10) . . ?
N2 Fe0A N9 106.03(9) . . ?
N3 Fe0A N7 88.08(9) . . ?
N3 Fe0A N1 160.33(9) . . ?
N3 Fe0A N9 96.69(9) . . ?
N16 Fe0B N18 160.27(11) . . ?
N17 Fe0B N16 80.26(10) . . ?
N17 Fe0B N18 80.01(12) . . ?
N17 Fe0B N19 98.29(11) . . ?
N17 Fe0B N21 101.14(10) . . ?
N19 Fe0B N16 87.35(10) . . ?
N19 Fe0B N18 94.92(10) . . ?
N21 Fe0B N16 96.22(9) . . ?
N21 Fe0B N18 88.15(10) . . ?
N21 Fe0B N19 160.57(11) . . ?
N20 Fe0B N16 105.39(10) . . ?
N20 Fe0B N18 94.32(11) . . ?
N20 Fe0B N17 174.21(10) . . ?
N20 Fe0B N19 80.91(12) . . ?
N20 Fe0B N21 79.73(11) . . ?
N14 Fe0C N15 77.06(9) . . ?
N14 Fe0C N10 120.97(9) . . ?
N14 Fe0C N12 88.12(9) . . ?
N14 Fe0C N13 72.79(10) . . ?
N15 Fe0C N10 101.95(9) . . ?
N15 Fe0C N12 91.38(9) . . ?
N15 Fe0C N13 149.74(9) . . ?
N11 Fe0C N14 151.10(10) . . ?
N11 Fe0C N15 123.94(9) . . ?
N11 Fe0C N10 77.15(9) . . ?
N11 Fe0C N12 73.04(9) . . ?
N11 Fe0C N13 85.30(9) . . ?
N10 Fe0C N12 149.90(8) . . ?
N10 Fe0C N13 91.38(10) . . ?
N12 Fe0C N13 90.25(10) . . ?
C29 N8 Fe0A 119.62(18) . . ?
C33 N8 Fe0A 120.01(18) . . ?
C33 N8 C29 120.3(2) . . ?
C28 N7 Fe0A 114.51(17) . . ?
C24 N7 Fe0A 127.64(19) . . ?
C24 N7 C28 117.7(2) . . ?
C5 N1 Fe0A 114.5(2) . . ?
C1 N1 Fe0A 127.2(2) . . ?
C1 N1 C5 118.1(3) . . ?
C6 N2 Fe0A 119.0(2) . . ?
C6 N2 C10 120.9(2) . . ?
C10 N2 Fe0A 118.97(18) . . ?
C56 N14 Fe0C 116.74(18) . . ?
C56 N14 C52 120.6(2) . . ?
C52 N14 Fe0C 120.8(2) . . ?
N3 N4 H4 124.3 . . ?
N3 N4 C13 111.4(2) . . ?
C13 N4 H4 124.3 . . ?
N16 N15 Fe0C 140.06(17) . . ?
N16 N15 C57 106.7(2) . . ?
C57 N15 Fe0C 112.81(19) . . ?
N4 N3 Fe0A 139.10(17) . . ?
N4 N3 C11 105.5(2) . . ?
C11 N3 Fe0A 115.12(18) . . ?
N21 N22 H22 124.3 . . ?
N21 N22 C82 111.4(2) . . ?
C82 N22 H22 124.3 . . ?
C41 N11 Fe0C 120.56(19) . . ?
C37 N11 Fe0C 117.01(18) . . ?
C37 N11 C41 120.6(2) . . ?
C14 N5 C18 118.3(2) . . ?
N15 N16 Fe0B 137.80(17) . . ?
N15 N16 C59 107.9(2) . . ?
C59 N16 Fe0B 112.34(19) . . ?
N9 N10 Fe0C 139.78(16) . . ?
N9 N10 C36 106.7(2) . . ?
C36 N10 Fe0C 112.45(17) . . ?
C69 N18 Fe0B 127.4(2) . . ?
C69 N18 C65 118.2(3) . . ?
C65 N18 Fe0B 114.3(2) . . ?
N10 N9 Fe0A 138.16(16) . . ?
N10 N9 C34 107.5(2) . . ?
C34 N9 Fe0A 112.58(17) . . ?
C60 N17 Fe0B 119.7(2) . . ?
C60 N17 C64 120.6(3) . . ?
C64 N17 Fe0B 119.7(2) . . ?
C74 N19 Fe0B 114.6(2) . . ?
C70 N19 Fe0B 126.9(2) . . ?
C70 N19 C74 118.1(3) . . ?
N22 N21 Fe0B 138.54(19) . . ?
N22 N21 C80 105.9(2) . . ?
C80 N21 Fe0B 115.2(2) . . ?
C83 N23 C87 119.1(3) . . ?
C79 N20 Fe0B 119.0(2) . . ?
C75 N20 Fe0B 118.4(2) . . ?
C75 N20 C79 121.7(3) . . ?
C42 N12 Fe0C 115.2(2) . . ?
C46 N12 Fe0C 127.2(2) . . ?
C46 N12 C42 117.6(3) . . ?
C51 N13 Fe0C 114.6(2) . . ?
C47 N13 Fe0C 127.2(2) . . ?
C47 N13 C51 117.7(3) . . ?
N3 C11 C10 113.8(2) . . ?
N3 C11 C12 110.4(2) . . ?
C12 C11 C10 135.8(2) . . ?
N2 C6 C5 111.7(2) . . ?
N2 C6 C7 120.6(3) . . ?
C7 C6 C5 127.6(3) . . ?
N2 C10 C11 111.3(2) . . ?
N2 C10 C9 121.0(3) . . ?
C9 C10 C11 127.6(3) . . ?
N8 C29 C28 111.9(2) . . ?
N8 C29 C30 120.7(3) . . ?
C30 C29 C28 127.2(3) . . ?
C23 N6 C19 118.2(3) . . ?
N5 C18 C19 117.0(3) . . ?
N5 C18 C17 121.9(3) . . ?
C17 C18 C19 121.1(3) . . ?
N7 C28 C29 113.5(2) . . ?
N7 C28 C27 122.0(3) . . ?
C27 C28 C29 124.5(3) . . ?
N9 C34 C33 115.3(2) . . ?
N9 C34 C35 111.0(2) . . ?
C35 C34 C33 133.7(2) . . ?
N7 C24 H24 118.7 . . ?
N7 C24 C25 122.6(3) . . ?
C25 C24 H24 118.7 . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 H9 121.1 . . ?
N23 C83 C82 117.8(2) . . ?
N23 C83 C84 123.6(3) . . ?
C84 C83 C82 118.6(3) . . ?
N8 C33 C34 111.1(2) . . ?
N8 C33 C32 121.2(3) . . ?
C32 C33 C34 127.7(3) . . ?
N15 C57 C56 118.0(3) . . ?
C58 C57 N15 111.4(3) . . ?
C58 C57 C56 130.6(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30 120.5 . . ?
N6 C19 C18 116.5(3) . . ?
N6 C19 C20 121.3(3) . . ?
C20 C19 C18 122.1(3) . . ?
N5 C14 C13 117.2(2) . . ?
N5 C14 C15 122.9(3) . . ?
C15 C14 C13 119.9(3) . . ?
N14 C56 C57 113.7(2) . . ?
N14 C56 C55 121.8(3) . . ?
C55 C56 C57 124.4(3) . . ?
C11 C12 H12 127.3 . . ?
C13 C12 C11 105.4(2) . . ?
C13 C12 H12 127.3 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.4(3) . . ?
C31 C32 H32 120.8 . . ?
N4 C13 C14 121.3(2) . . ?
N4 C13 C12 107.4(2) . . ?
C12 C13 C14 131.3(3) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
N26 C96 C95 178.2(4) . . ?
N11 C41 C42 114.1(2) . . ?
N11 C41 C40 120.4(3) . . ?
C40 C41 C42 125.4(3) . . ?
N13 C51 C52 115.4(3) . . ?
N13 C51 C50 121.3(3) . . ?
C50 C51 C52 123.3(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C34 C35 H35 128.3 . . ?
C36 C35 C34 103.5(2) . . ?
C36 C35 H35 128.3 . . ?
N23 C87 C88 117.1(3) . . ?
N23 C87 C86 120.8(3) . . ?
C86 C87 C88 122.1(3) . . ?
N16 C59 C58 110.0(3) . . ?
N16 C59 C60 115.5(2) . . ?
C58 C59 C60 134.4(3) . . ?
C57 C58 C59 103.9(2) . . ?
C57 C58 H58 128.0 . . ?
C59 C58 H58 128.0 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
N1 C5 C6 113.6(3) . . ?
N1 C5 C4 121.8(3) . . ?
C4 C5 C6 124.6(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(3) . . ?
C2 C1 H1 118.7 . . ?
N10 C36 C35 111.3(2) . . ?
N10 C36 C37 117.8(2) . . ?
C35 C36 C37 130.9(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.6 . . ?
N14 C52 C51 114.4(3) . . ?
N14 C52 C53 120.5(3) . . ?
C53 C52 C51 125.1(3) . . ?
N11 C37 C36 113.8(2) . . ?
N11 C37 C38 121.4(3) . . ?
C38 C37 C36 124.8(3) . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(3) . . ?
C26 C25 H25 120.6 . . ?
N17 C60 C59 110.8(2) . . ?
N17 C60 C61 120.6(3) . . ?
C61 C60 C59 128.7(3) . . ?
N21 C80 C79 113.7(3) . . ?
N21 C80 C81 109.6(3) . . ?
C81 C80 C79 136.6(3) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 C60 118.6(3) . . ?
C62 C61 H61 120.7 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 H15 120.9 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.6 . . ?
C56 C55 H55 121.2 . . ?
C54 C55 C56 117.6(3) . . ?
C54 C55 H55 121.2 . . ?
N12 C42 C41 115.1(3) . . ?
N12 C42 C43 121.8(3) . . ?
C43 C42 C41 123.1(3) . . ?
C88 N24 C92 120.0(4) . . ?
C55 C54 H54 119.5 . . ?
C55 C54 C53 121.0(3) . . ?
C53 C54 H54 119.5 . . ?
N17 C64 C63 120.9(3) . . ?
N17 C64 C65 111.7(3) . . ?
C63 C64 C65 127.3(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 H43 120.4 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 118.1(3) . . ?
C39 C38 H38 121.0 . . ?
N20 C79 C80 111.1(3) . . ?
N20 C79 C78 120.8(4) . . ?
C78 C79 C80 128.1(4) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 C64 118.8(3) . . ?
C62 C63 H63 120.6 . . ?
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 127.3 . . ?
C82 C81 C80 105.4(3) . . ?
C82 C81 H81 127.3 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.5(3) . . ?
C63 C62 H62 119.8 . . ?
N22 C82 C83 119.7(3) . . ?
N22 C82 C81 107.7(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 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4A 120.6 . . ?
N24 C88 C87 117.6(3) . . ?
N24 C88 C89 119.1(4) . . ?
C89 C88 C87 122.9(4) . . ?
N18 C65 C64 113.9(3) . . ?
N18 C65 C66 121.7(3) . . ?
C66 C65 C64 124.5(3) . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.1(3) . . ?
C16 C17 H17 120.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
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 121.5(4) . . ?
C73 C74 C75 125.3(4) . . ?
N19 C70 H70 118.8 . . ?
N19 C70 C71 122.4(4) . . ?
C71 C70 H70 118.8 . . ?
C51 C50 H50 120.4 . . ?
C49 C50 C51 119.2(3) . . ?
C49 C50 H50 120.4 . . ?
N20 C75 C74 112.2(3) . . ?
N20 C75 C76 118.9(4) . . ?
C76 C75 C74 128.8(4) . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C38 C39 C40 120.7(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C83 C84 H84 121.7 . . ?
C85 C84 C83 116.6(4) . . ?
C85 C84 H84 121.7 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 119.9(4) . . ?
C48 C49 H49 120.0 . . ?
C21 C22 H22A 121.2 . . ?
C21 C22 C23 117.6(3) . . ?
C23 C22 H22A 121.2 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.5(4) . . ?
C67 C66 H66 120.2 . . ?
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 117.2(4) . . ?
C49 C48 H48 121.4 . . ?
C47 C48 H48 121.4 . . ?
N12 C46 H46 118.1 . . ?
N12 C46 C45 123.9(3) . . ?
C45 C46 H46 118.1 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0(3) . . ?
C86 C85 H85 120.0 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.5(3) . . ?
C68 C67 H67 120.3 . . ?
N25 C94 C93 179.2(6) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 C74 119.2(4) . . ?
C72 C73 H73 120.4 . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 121.0(4) . . ?
C79 C78 C77 118.0(4) . . ?
C79 C78 H78 121.0 . . ?
C77 C78 H78 121.0 . . ?
C69 C68 H68 120.6 . . ?
C67 C68 C69 118.9(4) . . ?
C67 C68 H68 120.6 . . ?
C87 C86 C85 119.7(4) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
N6 C23 C22 123.8(3) . . ?
N6 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C73 C72 H72 120.3 . . ?
C71 C72 C73 119.5(4) . . ?
C71 C72 H72 120.3 . . ?
C44 C45 C46 117.9(3) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C92 C91 H91 121.4 . . ?
C90 C91 H91 121.4 . . ?
C90 C91 C92 117.2(5) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.6(4) . . ?
C77 C76 H76 120.2 . . ?
C70 C71 H71 120.4 . . ?
C72 C71 C70 119.2(4) . . ?
C72 C71 H71 120.4 . . ?
F9 B3 F11A 112.0(3) . . ?
F9 B3 F12A 107.1(3) . . ?
F9 B3 F10B 104.3(6) . . ?
F11A B3 F12A 102.2(4) . . ?
F10A B3 F9 111.1(3) . . ?
F10A B3 F11A 117.1(4) . . ?
F10A B3 F12A 106.2(4) . . ?
F11B B3 F9 116.0(6) . . ?
F11B B3 F10B 100.9(11) . . ?
F12B B3 F9 119.9(7) . . ?
F12B B3 F11B 109.0(11) . . ?
F12B B3 F10B 103.9(10) . . ?
N24 C92 C91 122.9(5) . . ?
N24 C92 H92 118.6 . . ?
C91 C92 H92 118.6 . . ?
F2 B1 F4 108.6(3) . . ?
F2 B1 F1 109.7(3) . . ?
F4 B1 F1 106.0(3) . . ?
F3 B1 F2 110.9(3) . . ?
F3 B1 F4 112.3(4) . . ?
F3 B1 F1 109.2(4) . . ?
C88 C89 H89 120.3 . . ?
C90 C89 C88 119.4(5) . . ?
C90 C89 H89 120.3 . . ?
C91 C90 C89 120.6(5) . . ?
C91 C90 H90 119.7 . . ?
C89 C90 H90 119.7 . . ?
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 112.2(7) . . ?
F15A B4 F14A 116.1(6) . . ?
F15A B4 F16A 105.1(6) . . ?
F13A B4 F16A 104.7(5) . . ?
F14A B4 F13A 112.8(5) . . ?
F14A B4 F16A 104.7(6) . . ?
F15B B4 F13B 91.2(9) . . ?
F16B B4 F13B 105.2(12) . . ?
F16B B4 F15B 120.1(13) . . ?
F14B B4 F13B 105.2(12) . . ?
F14B B4 F15B 115.3(14) . . ?
F14B B4 F16B 114.9(14) . . ?
N28A C100 C99A 172.8(13) . . ?
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 174.1(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 172(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 . . ?
F6A B2A F5A 110.3(7) . . ?
F6A B2A F8A 109.6(8) . . ?
F6A B2A F7A 112.4(9) . . ?
F8A B2A F5A 109.0(9) . . ?
F7A B2A F5A 110.5(7) . . ?
F7A B2A F8A 104.8(6) . . ?
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 142(5) . . ?
F7B B2B F5B 116.7(16) . . ?
F7B B2B F6B 113.4(19) . . ?
F7B B2B F8B 110.0(17) . . ?
F5B B2B F8B 106.7(19) . . ?
F6B B2B F5B 101.7(16) . . ?
F6B B2B F8B 107.7(18) . . ?
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 2.005(2) . ?
Fe0A N1 1.979(2) . ?
Fe0A N2 1.907(2) . ?
Fe0A N3 1.971(2) . ?
Fe0A N9 2.021(2) . ?
Fe0B N16 2.003(2) . ?
Fe0B N18 2.006(2) . ?
Fe0B N17 1.908(3) . ?
Fe0B N19 1.978(3) . ?
Fe0B N21 1.974(2) . ?
Fe0B N20 1.892(3) . ?
Fe0C N14 2.121(2) . ?
Fe0C N15 2.144(3) . ?
Fe0C N11 2.117(2) . ?
Fe0C N10 2.147(2) . ?
Fe0C N12 2.267(3) . ?
Fe0C N13 2.296(3) . ?
F2 B1 1.381(5) . ?
F4 B1 1.385(5) . ?
F9 B3 1.355(4) . ?
F1 B1 1.387(5) . ?
N8 C29 1.350(4) . ?
N8 C33 1.346(3) . ?
F3 B1 1.349(5) . ?
N7 C28 1.369(3) . ?
N7 C24 1.349(3) . ?
F11A B3 1.357(5) . ?
F15A B4 1.310(9) . ?
N1 C5 1.363(4) . ?
N1 C1 1.336(4) . ?
N2 C6 1.341(4) . ?
N2 C10 1.354(4) . ?
N14 C56 1.338(4) . ?
N14 C52 1.350(4) . ?
N4 H4 0.8800 . ?
N4 N3 1.341(3) . ?
N4 C13 1.352(3) . ?
N15 N16 1.356(3) . ?
N15 C57 1.371(3) . ?
F13A B4 1.348(8) . ?
N3 C11 1.360(3) . ?
N22 H22 0.8800 . ?
N22 N21 1.342(3) . ?
N22 C82 1.353(4) . ?
N11 C41 1.343(4) . ?
N11 C37 1.334(4) . ?
N5 C18 1.346(4) . ?
N5 C14 1.338(4) . ?
N16 C59 1.371(4) . ?
F14A B4 1.330(6) . ?
N10 N9 1.362(3) . ?
N10 C36 1.374(3) . ?
N18 C69 1.338(4) . ?
N18 C65 1.370(4) . ?
N9 C34 1.363(3) . ?
F10A B3 1.325(4) . ?
N17 C60 1.352(4) . ?
N17 C64 1.353(4) . ?
N19 C74 1.362(4) . ?
N19 C70 1.337(4) . ?
N21 C80 1.349(4) . ?
F12A B3 1.409(5) . ?
N23 C83 1.320(4) . ?
N23 C87 1.360(4) . ?
N20 C79 1.360(4) . ?
N20 C75 1.357(4) . ?
N12 C42 1.351(4) . ?
N12 C46 1.330(4) . ?
N13 C51 1.354(4) . ?
N13 C47 1.329(4) . ?
N26 C96 1.125(5) . ?
C11 C10 1.448(4) . ?
C11 C12 1.384(4) . ?
C6 C5 1.466(4) . ?
C6 C7 1.396(4) . ?
C10 C9 1.392(4) . ?
C29 C28 1.466(4) . ?
C29 C30 1.385(4) . ?
N6 C19 1.340(4) . ?
N6 C23 1.331(5) . ?
C18 C19 1.495(4) . ?
C18 C17 1.381(4) . ?
C28 C27 1.383(4) . ?
C34 C33 1.449(4) . ?
C34 C35 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.390(5) . ?
C83 C82 1.482(4) . ?
C83 C84 1.404(4) . ?
C33 C32 1.392(4) . ?
C57 C56 1.459(4) . ?
C57 C58 1.370(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C19 C20 1.396(4) . ?
C14 C13 1.468(4) . ?
C14 C15 1.392(4) . ?
C56 C55 1.396(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.376(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.372(5) . ?
C96 C95 1.453(5) . ?
C41 C42 1.484(4) . ?
C41 C40 1.398(4) . ?
C51 C52 1.467(5) . ?
C51 C50 1.398(5) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.376(4) . ?
C87 C88 1.499(5) . ?
C87 C86 1.372(5) . ?
C59 C58 1.388(4) . ?
C59 C60 1.443(4) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.374(5) . ?
C5 C4 1.394(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(5) . ?
C36 C37 1.459(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(5) . ?
C52 C53 1.399(4) . ?
C37 C38 1.405(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C60 C61 1.392(4) . ?
F16A B4 1.432(7) . ?
C80 C79 1.445(5) . ?
C80 C81 1.412(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(5) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.380(5) . ?
C42 C43 1.394(4) . ?
N24 C88 1.313(5) . ?
N24 C92 1.339(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.387(5) . ?
C64 C63 1.382(5) . ?
C64 C65 1.462(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(5) . ?
C79 C78 1.386(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.380(6) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.398(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.362(5) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.374(5) . ?
C88 C89 1.386(6) . ?
N25 C94 1.138(7) . ?
C65 C66 1.389(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(5) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.379(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.378(5) . ?
C74 C75 1.455(6) . ?
C74 C73 1.388(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.381(6) . ?
C75 C76 1.399(5) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.382(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.371(5) . ?
C22 H22A 0.9500 . ?
C22 C23 1.380(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.366(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.392(5) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.384(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.387(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.383(6) . ?
C94 C93 1.447(8) . ?
C73 H73 0.9500 . ?
C73 C72 1.377(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.387(7) . ?
C77 C76 1.377(7) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.362(7) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.363(7) . ?
C91 C90 1.334(8) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
B3 F11B 1.312(10) . ?
B3 F10B 1.467(10) . ?
B3 F12B 1.281(9) . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.375(7) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
B4 F13B 1.542(13) . ?
B4 F15B 1.374(16) . ?
B4 F16B 1.288(14) . ?
B4 F14B 1.208(17) . ?
N28A C100 1.125(7) . ?
C100 C99A 1.410(8) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.131(8) . ?
C98B C97B 1.439(8) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
N27A C98A 1.142(8) . ?
C98A C97A 1.455(9) . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
F5A B2A 1.372(10) . ?
F6A B2A 1.319(9) . ?
F8A B2A 1.370(9) . ?
F7A B2A 1.350(11) . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C99B C1A 1.13(2) . ?
C1A N28B 1.43(2) . ?
F7B B2B 1.341(19) . ?
F5B B2B 1.37(2) . ?
B2B F6B 1.36(2) . ?
B2B F8B 1.376(16) . ?
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 178.8(2) . . . . ?
Fe0A N8 C33 C34 0.3(3) . . . . ?
Fe0A N8 C33 C32 -179.2(2) . . . . ?
Fe0A N7 C28 C29 -6.5(3) . . . . ?
Fe0A N7 C28 C27 173.9(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 -174.8(2) . . . . ?
Fe0A N2 C6 C5 -7.3(3) . . . . ?
Fe0A N2 C6 C7 168.7(2) . . . . ?
Fe0A N2 C10 C11 9.1(3) . . . . ?
Fe0A N2 C10 C9 -167.6(2) . . . . ?
Fe0A N3 C11 C10 -5.9(3) . . . . ?
Fe0A N3 C11 C12 173.15(17) . . . . ?
Fe0A N9 C34 C33 -12.7(3) . . . . ?
Fe0A N9 C34 C35 165.96(18) . . . . ?
Fe0B N16 C59 C58 165.36(18) . . . . ?
Fe0B N16 C59 C60 -13.3(3) . . . . ?
Fe0B N18 C69 C68 -175.1(3) . . . . ?
Fe0B N18 C65 C64 -5.9(3) . . . . ?
Fe0B N18 C65 C66 174.9(3) . . . . ?
Fe0B N17 C60 C59 0.0(3) . . . . ?
Fe0B N17 C60 C61 -179.7(2) . . . . ?
Fe0B N17 C64 C63 179.8(2) . . . . ?
Fe0B N17 C64 C65 2.6(3) . . . . ?
Fe0B N19 C74 C75 -7.6(3) . . . . ?
Fe0B N19 C74 C73 172.3(2) . . . . ?
Fe0B N19 C70 C71 -171.5(3) . . . . ?
Fe0B N21 C80 C79 -6.6(3) . . . . ?
Fe0B N21 C80 C81 172.89(18) . . . . ?
Fe0B N20 C79 C80 9.3(3) . . . . ?
Fe0B N20 C79 C78 -168.7(3) . . . . ?
Fe0B N20 C75 C74 -6.8(3) . . . . ?
Fe0B N20 C75 C76 169.2(3) . . . . ?
Fe0C N14 C56 C57 -14.1(3) . . . . ?
Fe0C N14 C56 C55 163.2(2) . . . . ?
Fe0C N14 C52 C51 16.4(3) . . . . ?
Fe0C N14 C52 C53 -163.8(2) . . . . ?
Fe0C N15 N16 Fe0B 27.9(4) . . . . ?
Fe0C N15 N16 C59 -170.0(2) . . . . ?
Fe0C N15 C57 C56 -6.5(3) . . . . ?
Fe0C N15 C57 C58 173.45(18) . . . . ?
Fe0C N11 C41 C42 16.0(3) . . . . ?
Fe0C N11 C41 C40 -164.0(3) . . . . ?
Fe0C N11 C37 C36 -13.1(3) . . . . ?
Fe0C N11 C37 C38 164.2(2) . . . . ?
Fe0C N10 N9 Fe0A 32.3(4) . . . . ?
Fe0C N10 N9 C34 -164.7(2) . . . . ?
Fe0C N10 C36 C35 169.49(19) . . . . ?
Fe0C N10 C36 C37 -10.0(3) . . . . ?
Fe0C N12 C42 C41 -2.4(4) . . . . ?
Fe0C N12 C42 C43 179.6(2) . . . . ?
Fe0C N12 C46 C45 179.7(3) . . . . ?
Fe0C N13 C51 C52 7.1(3) . . . . ?
Fe0C N13 C51 C50 -172.4(3) . . . . ?
Fe0C N13 C47 C48 170.2(3) . . . . ?
N8 C29 C28 N7 3.2(3) . . . . ?
N8 C29 C28 C27 -177.1(3) . . . . ?
N8 C29 C30 C31 0.5(4) . . . . ?
N8 C33 C32 C31 0.3(4) . . . . ?
N7 C28 C27 C26 0.9(5) . . . . ?
N7 C24 C25 C26 0.5(5) . . . . ?
N1 C5 C4 C3 0.9(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 -1.5(4) . . . . ?
N2 C10 C9 C8 -0.7(4) . . . . ?
N14 C56 C55 C54 0.6(4) . . . . ?
N14 C52 C53 C54 1.8(5) . . . . ?
N4 N3 C11 C10 179.3(2) . . . . ?
N4 N3 C11 C12 -1.7(3) . . . . ?
N15 N16 C59 C58 -1.7(3) . . . . ?
N15 N16 C59 C60 179.6(2) . . . . ?
N15 C57 C56 N14 13.7(3) . . . . ?
N15 C57 C56 C55 -163.5(3) . . . . ?
N15 C57 C58 C59 -0.4(3) . . . . ?
N3 N4 C13 C14 179.7(2) . . . . ?
N3 N4 C13 C12 -0.8(3) . . . . ?
N3 C11 C10 N2 -1.7(3) . . . . ?
N3 C11 C10 C9 174.7(3) . . . . ?
N3 C11 C12 C13 1.2(3) . . . . ?
N22 N21 C80 C79 179.1(2) . . . . ?
N22 N21 C80 C81 -1.4(3) . . . . ?
N11 C41 C42 N12 -8.1(4) . . . . ?
N11 C41 C42 C43 169.9(3) . . . . ?
N11 C41 C40 C39 0.8(5) . . . . ?
N11 C37 C38 C39 -0.1(5) . . . . ?
N5 C18 C19 N6 -10.6(4) . . . . ?
N5 C18 C19 C20 169.0(3) . . . . ?
N5 C18 C17 C16 -0.9(5) . . . . ?
N5 C14 C13 N4 30.3(4) . . . . ?
N5 C14 C13 C12 -149.0(3) . . . . ?
N5 C14 C15 C16 -1.9(5) . . . . ?
N16 Fe0B N20 C79 -103.8(2) . . . . ?
N16 Fe0B N20 C75 86.9(2) . . . . ?
N16 N15 C57 C56 179.5(2) . . . . ?
N16 N15 C57 C58 -0.6(3) . . . . ?
N16 C59 C58 C57 1.3(3) . . . . ?
N16 C59 C60 N17 9.0(3) . . . . ?
N16 C59 C60 C61 -171.4(3) . . . . ?
N10 N9 C34 C33 179.5(2) . . . . ?
N10 N9 C34 C35 -1.9(3) . . . . ?
N10 C36 C37 N11 15.5(4) . . . . ?
N10 C36 C37 C38 -161.7(3) . . . . ?
N18 Fe0B N20 C79 77.2(2) . . . . ?
N18 Fe0B N20 C75 -92.1(2) . . . . ?
N18 C69 C68 C67 1.0(6) . . . . ?
N18 C65 C66 C67 0.6(5) . . . . ?
N9 N10 C36 C35 -1.1(3) . . . . ?
N9 N10 C36 C37 179.4(2) . . . . ?
N9 C34 C33 N8 8.4(3) . . . . ?
N9 C34 C33 C32 -172.2(3) . . . . ?
N9 C34 C35 C36 1.2(3) . . . . ?
N17 C60 C61 C62 0.1(4) . . . . ?
N17 C64 C63 C62 -0.3(5) . . . . ?
N17 C64 C65 N18 2.4(4) . . . . ?
N17 C64 C65 C66 -178.4(3) . . . . ?
N19 Fe0B N20 C79 171.5(2) . . . . ?
N19 Fe0B N20 C75 2.2(2) . . . . ?
N19 C74 C75 N20 9.2(4) . . . . ?
N19 C74 C75 C76 -166.4(3) . . . . ?
N19 C74 C73 C72 -0.2(5) . . . . ?
N19 C70 C71 C72 0.1(6) . . . . ?
N21 Fe0B N20 C79 -10.1(2) . . . . ?
N21 Fe0B N20 C75 -179.4(2) . . . . ?
N21 N22 C82 C83 -179.1(2) . . . . ?
N21 N22 C82 C81 0.0(3) . . . . ?
N21 C80 C79 N20 -1.3(4) . . . . ?
N21 C80 C79 C78 176.5(3) . . . . ?
N21 C80 C81 C82 1.5(3) . . . . ?
N23 C83 C82 N22 32.4(4) . . . . ?
N23 C83 C82 C81 -146.5(3) . . . . ?
N23 C83 C84 C85 -2.3(5) . . . . ?
N23 C87 C88 N24 -1.6(5) . . . . ?
N23 C87 C88 C89 170.6(4) . . . . ?
N23 C87 C86 C85 -1.4(6) . . . . ?
N20 C79 C78 C77 0.1(5) . . . . ?
N20 C75 C76 C77 -1.0(5) . . . . ?
N12 C42 C43 C44 2.2(5) . . . . ?
N12 C46 C45 C44 -1.1(6) . . . . ?
N13 C51 C52 N14 -14.9(4) . . . . ?
N13 C51 C52 C53 165.4(3) . . . . ?
N13 C51 C50 C49 1.0(6) . . . . ?
N13 C47 C48 C49 1.1(7) . . . . ?
C11 C10 C9 C8 -176.8(3) . . . . ?
C11 C12 C13 N4 -0.3(3) . . . . ?
C11 C12 C13 C14 179.2(3) . . . . ?
C6 N2 C10 C11 177.1(2) . . . . ?
C6 N2 C10 C9 0.4(4) . . . . ?
C6 C5 C4 C3 -178.3(3) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C10 N2 C6 C5 -175.3(2) . . . . ?
C10 N2 C6 C7 0.7(4) . . . . ?
C10 C11 C12 C13 180.0(3) . . . . ?
C10 C9 C8 C7 -0.2(5) . . . . ?
C29 N8 C33 C34 178.0(2) . . . . ?
C29 N8 C33 C32 -1.5(4) . . . . ?
C29 C28 C27 C26 -178.7(3) . . . . ?
C29 C30 C31 C32 -1.7(5) . . . . ?
N6 C19 C20 C21 -2.6(5) . . . . ?
C18 N5 C14 C13 -177.3(2) . . . . ?
C18 N5 C14 C15 1.6(4) . . . . ?
C18 C19 C20 C21 177.9(3) . . . . ?
C18 C17 C16 C15 0.7(5) . . . . ?
C28 N7 C24 C25 1.5(4) . . . . ?
C28 C29 C30 C31 177.0(3) . . . . ?
C28 C27 C26 C25 1.1(5) . . . . ?
C34 C33 C32 C31 -179.1(3) . . . . ?
C34 C35 C36 N10 0.0(3) . . . . ?
C34 C35 C36 C37 179.4(3) . . . . ?
C24 N7 C28 C29 177.5(2) . . . . ?
C24 N7 C28 C27 -2.2(4) . . . . ?
C24 C25 C26 C27 -1.8(5) . . . . ?
C83 N23 C87 C88 179.2(3) . . . . ?
C83 N23 C87 C86 -1.3(5) . . . . ?
C83 C84 C85 C86 -0.5(6) . . . . ?
C33 N8 C29 C28 -175.9(2) . . . . ?
C33 N8 C29 C30 1.1(4) . . . . ?
C33 C34 C35 C36 179.5(3) . . . . ?
C33 C32 C31 C30 1.3(5) . . . . ?
C57 N15 N16 Fe0B -160.7(2) . . . . ?
C57 N15 N16 C59 1.4(3) . . . . ?
C57 C56 C55 C54 177.6(3) . . . . ?
C30 C29 C28 N7 -173.5(3) . . . . ?
C30 C29 C28 C27 6.1(5) . . . . ?
C19 N6 C23 C22 2.9(7) . . . . ?
C19 C18 C17 C16 179.6(3) . . . . ?
C19 C20 C21 C22 2.5(5) . . . . ?
C14 N5 C18 C19 179.3(2) . . . . ?
C14 N5 C18 C17 -0.2(4) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C56 N14 C52 C51 -179.5(2) . . . . ?
C56 N14 C52 C53 0.3(4) . . . . ?
C56 C57 C58 C59 179.5(3) . . . . ?
C56 C55 C54 C53 1.5(5) . . . . ?
C12 C11 C10 N2 179.6(3) . . . . ?
C12 C11 C10 C9 -4.0(5) . . . . ?
C13 N4 N3 Fe0A -171.3(2) . . . . ?
C13 N4 N3 C11 1.5(3) . . . . ?
C13 C14 C15 C16 177.0(3) . . . . ?
C41 N11 C37 C36 -178.0(3) . . . . ?
C41 N11 C37 C38 -0.7(4) . . . . ?
C41 C42 C43 C44 -175.6(3) . . . . ?
C41 C40 C39 C38 -1.5(6) . . . . ?
C51 N13 C47 C48 -1.1(6) . . . . ?
C51 C52 C53 C54 -178.5(3) . . . . ?
C51 C50 C49 C48 -1.0(7) . . . . ?
C35 C34 C33 N8 -169.8(3) . . . . ?
C35 C34 C33 C32 9.6(5) . . . . ?
C35 C36 C37 N11 -163.9(3) . . . . ?
C35 C36 C37 C38 18.8(5) . . . . ?
C87 N23 C83 C82 -176.4(3) . . . . ?
C87 N23 C83 C84 3.2(5) . . . . ?
C87 C88 C89 C90 179.7(5) . . . . ?
C59 C60 C61 C62 -179.5(3) . . . . ?
C58 C57 C56 N14 -166.2(3) . . . . ?
C58 C57 C56 C55 16.6(5) . . . . ?
C58 C59 C60 N17 -169.3(3) . . . . ?
C58 C59 C60 C61 10.4(5) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C5 N1 C1 C2 1.3(4) . . . . ?
C5 C6 C7 C8 173.8(3) . . . . ?
C5 C4 C3 C2 1.7(5) . . . . ?
C21 C22 C23 N6 -2.9(7) . . . . ?
C1 N1 C5 C6 176.9(2) . . . . ?
C1 N1 C5 C4 -2.4(4) . . . . ?
C1 C2 C3 C4 -2.7(5) . . . . ?
C36 N10 N9 Fe0A -161.3(2) . . . . ?
C36 N10 N9 C34 1.8(3) . . . . ?
C36 C37 C38 C39 176.9(3) . . . . ?
C7 C6 C5 N1 -166.9(3) . . . . ?
C7 C6 C5 C4 12.3(5) . . . . ?
C52 N14 C56 C57 -178.8(2) . . . . ?
C52 N14 C56 C55 -1.5(4) . . . . ?
C52 C51 C50 C49 -178.4(4) . . . . ?
C37 N11 C41 C42 -179.6(3) . . . . ?
C37 N11 C41 C40 0.3(5) . . . . ?
C37 C38 C39 C40 1.2(6) . . . . ?
C60 N17 C64 C63 1.4(4) . . . . ?
C60 N17 C64 C65 -175.8(2) . . . . ?
C60 C59 C58 C57 179.6(3) . . . . ?
C60 C61 C62 C63 1.0(5) . . . . ?
C80 C79 C78 C77 -177.5(3) . . . . ?
C80 C81 C82 N22 -0.9(3) . . . . ?
C80 C81 C82 C83 178.1(3) . . . . ?
C15 C14 C13 N4 -148.6(3) . . . . ?
C15 C14 C13 C12 32.0(5) . . . . ?
C55 C54 C53 C52 -2.7(5) . . . . ?
C42 N12 C46 C45 1.9(6) . . . . ?
C42 C41 C40 C39 -179.3(3) . . . . ?
C42 C43 C44 C45 -1.3(5) . . . . ?
N24 C88 C89 C90 -8.2(9) . . . . ?
C64 N17 C60 C59 178.3(2) . . . . ?
C64 N17 C60 C61 -1.4(4) . . . . ?
C64 C63 C62 C61 -0.9(5) . . . . ?
C64 C65 C66 C67 -178.6(3) . . . . ?
C43 C44 C45 C46 0.8(6) . . . . ?
C79 N20 C75 C74 -175.8(3) . . . . ?
C79 N20 C75 C76 0.2(4) . . . . ?
C79 C80 C81 C82 -179.3(3) . . . . ?
C63 C64 C65 N18 -174.7(3) . . . . ?
C63 C64 C65 C66 4.5(5) . . . . ?
C69 N18 C65 C64 178.2(3) . . . . ?
C69 N18 C65 C66 -1.0(4) . . . . ?
C81 C80 C79 N20 179.4(3) . . . . ?
C81 C80 C79 C78 -2.7(6) . . . . ?
C82 N22 N21 Fe0B -171.3(2) . . . . ?
C82 N22 N21 C80 0.9(3) . . . . ?
C82 C83 C84 C85 177.3(3) . . . . ?
C88 C87 C86 C85 178.1(4) . . . . ?
C88 N24 C92 C91 5.0(10) . . . . ?
C88 C89 C90 C91 4.3(10) . . . . ?
C65 N18 C69 C68 0.2(5) . . . . ?
C65 C64 C63 C62 176.5(3) . . . . ?
C65 C66 C67 C68 0.7(6) . . . . ?
C17 C18 C19 N6 169.0(3) . . . . ?
C17 C18 C19 C20 -11.5(5) . . . . ?
C40 C41 C42 N12 172.0(3) . . . . ?
C40 C41 C42 C43 -10.1(5) . . . . ?
C74 N19 C70 C71 1.9(5) . . . . ?
C74 C75 C76 C77 174.3(4) . . . . ?
C74 C73 C72 C71 2.2(6) . . . . ?
C70 N19 C74 C75 178.2(3) . . . . ?
C70 N19 C74 C73 -1.9(4) . . . . ?
C50 C51 C52 N14 164.6(3) . . . . ?
C50 C51 C52 C53 -15.2(5) . . . . ?
C50 C49 C48 C47 0.0(7) . . . . ?
C75 N20 C79 C80 178.2(3) . . . . ?
C75 N20 C79 C78 0.2(5) . . . . ?
C75 C74 C73 C72 179.8(3) . . . . ?
C84 C83 C82 N22 -147.3(3) . . . . ?
C84 C83 C82 C81 33.9(5) . . . . ?
C84 C85 C86 C87 2.2(7) . . . . ?
C66 C67 C68 C69 -1.4(6) . . . . ?
C47 N13 C51 C52 179.5(3) . . . . ?
C47 N13 C51 C50 0.0(5) . . . . ?
C46 N12 C42 C41 175.5(3) . . . . ?
C46 N12 C42 C43 -2.4(5) . . . . ?
C73 C74 C75 N20 -170.7(3) . . . . ?
C73 C74 C75 C76 13.7(5) . . . . ?
C73 C72 C71 C70 -2.2(6) . . . . ?
C78 C77 C76 C75 1.3(6) . . . . ?
C86 C87 C88 N24 178.9(5) . . . . ?
C86 C87 C88 C89 -8.8(6) . . . . ?
C23 N6 C19 C18 179.5(4) . . . . ?
C23 N6 C19 C20 -0.1(6) . . . . ?
C76 C77 C78 C79 -0.9(6) . . . . ?
C92 N24 C88 C87 176.1(5) . . . . ?
C92 N24 C88 C89 3.6(9) . . . . ?
C92 C91 C90 C89 3.9(10) . . . . ?
C90 C91 C92 N24 -8.8(10) . . . . ?
