#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713860.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_7713860
loop_
_publ_author_name
'Velazquez-Garcia, Jose de Jesus'
'Basuroy, Krishnayan'
'Storozhuk, Darina'
'Wong, Joanne'
'Demeshko, Serhiy'
'Meyer, Franc'
'Henning, Robert'
'Techert, Simone'
_publ_section_title
;
 Structural dynamics of a thermally silent triiron(II) spin crossover
 defect grid complex.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02067c
_journal_year                    2023
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe3 N28'
_chemical_formula_weight         2182.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-17 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.98(3)
_cell_angle_beta                 95.94(3)
_cell_angle_gamma                108.33(3)
_cell_formula_units_Z            2
_cell_length_a                   14.070(3)
_cell_length_b                   14.540(3)
_cell_length_c                   24.530(5)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    180
_cell_measurement_theta_max      22.662
_cell_measurement_theta_min      1.289
_cell_volume                     4731.5(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      180
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.900
_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  0.0129
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63015
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.662
_diffrn_reflns_theta_min         1.289
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.532
_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         1.740
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0057(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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1520
_refine_ls_number_reflns         17133
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0558
_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)+(0.1132P)²+1.5543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15796
_reflns_number_total             17133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_180k
_cod_original_cell_volume        4731.5(18)
_cod_database_code               7713860
_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 C(H,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
 N24-C91 \\sim N24A-C91
 with sigma of 0.04
 N24-C92 \\sim N24A-C92A
 with sigma of 0.02
 C91-C92 \\sim C91-C92A
 with sigma of 0.02
 C88-C92 \\sim C88-C92A
 with sigma of 0.04
 N24-C88 \\sim N24A-C88
 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: 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(N24) \\sim Ueq, Uanis(N24A) \\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C92)
\\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) F13A(0.7) F14A(0.7) F10A(0.8) F12A(0.8) F16A(0.7)
 N24(0.6) H91(0.6) H91A(0.4) C92(0.6) H92(0.6) N28A(0.78) C100(0.78) C99A(0.78)
 H99A(0.78) H99B(0.78) H99C(0.78) N27B(0.7) C98B(0.7) C97B(0.7) H97A(0.7)
 H97B(0.7) H97C(0.7) N27A(0.3) C98A(0.3) C97A(0.3) H97D(0.3) H97E(0.3)
 H97F(0.3) F13B(0.3) F11B(0.2) F10B(0.2) F12B(0.2) F16B(0.3) F14B(0.3) F5A(0.7)
 F8A(0.7) F7A(0.7) C99B(0.22) H99D(0.22) H99E(0.22) H99F(0.22) C1A(0.22)
 N28B(0.22) F7B(0.3) F6B(0.3) F8B(0.3) N24A(0.4) C92A(0.4) H92A(0.4)
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), C91(H91A), C76(H76), C71(H71), C92(H92), C89(H89),
 C90(H90), C92A(H92A)
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) 0.42476(2) 0.14959(2) 0.05259(11) Uani 1 1 d . . . . .
Fe0B Fe 0.24325(3) 0.57815(3) 0.37543(2) 0.05823(12) Uani 1 1 d . . . . .
Fe0C Fe 0.09681(3) 0.30494(3) 0.26634(2) 0.05684(12) Uani 1 1 d . . . . .
F2 F 0.13889(17) 0.05146(16) 0.43169(9) 0.0944(6) Uani 1 1 d . . . . .
F4 F 0.17448(18) 0.02679(17) 0.52039(9) 0.1031(7) Uani 1 1 d . . . . .
F9 F 0.7204(2) 0.3054(2) 0.43802(9) 0.1127(8) Uani 1 1 d D . . . .
F1 F 0.29692(19) 0.1135(2) 0.47492(12) 0.1183(8) Uani 1 1 d . . . . .
N8 N 0.33702(16) 0.53926(15) 0.11185(8) 0.0559(4) Uani 1 1 d . . . . .
F3 F 0.1776(3) 0.1763(2) 0.49368(14) 0.1470(12) Uani 1 1 d . . . . .
N7 N 0.45744(16) 0.44272(15) 0.11150(8) 0.0568(4) Uani 1 1 d . . . . .
F11A F 0.6152(3) 0.2742(3) 0.35974(19) 0.1211(14) Uani 0.8 1 d D . P A 1
F15A F 0.5725(3) 0.1789(3) 0.12998(17) 0.1672(15) Uani 1 1 d . . . . .
N1 N 0.24434(16) 0.32757(16) 0.09375(9) 0.0598(5) Uani 1 1 d . . . . .
N2 N 0.34116(16) 0.30886(15) 0.18240(9) 0.0564(4) Uani 1 1 d . . . . .
N14 N 0.16427(17) 0.19404(16) 0.27766(10) 0.0623(5) Uani 1 1 d . . . . .
N4 N 0.47257(16) 0.56720(15) 0.24257(8) 0.0569(5) Uani 1 1 d . . . . .
H4 H 0.464908 0.622056 0.231692 0.068 Uiso 1 1 calc R U . . .
N15 N 0.22201(16) 0.36985(15) 0.32742(9) 0.0566(5) Uani 1 1 d . . . . .
F13A F 0.7261(7) 0.2392(6) 0.1074(4) 0.157(3) Uani 0.7 1 d D . P B 1
N3 N 0.42355(16) 0.48024(15) 0.21752(8) 0.0552(4) Uani 1 1 d . . . . .
N22 N 0.35288(17) 0.68854(15) 0.28082(9) 0.0595(5) Uani 1 1 d . . . . .
H22 H 0.414939 0.690254 0.291970 0.071 Uiso 1 1 calc R U . . .
N11 N -0.03203(16) 0.35082(16) 0.25372(9) 0.0605(5) Uani 1 1 d . . . . .
N5 N 0.56118(17) 0.72015(16) 0.32464(9) 0.0599(5) Uani 1 1 d . . . . .
N16 N 0.27234(16) 0.45718(16) 0.35356(9) 0.0569(5) Uani 1 1 d . . . . .
F14A F 0.6541(4) 0.0791(3) 0.0997(3) 0.1219(15) Uani 0.7 1 d D . P B 1
N10 N 0.13066(16) 0.40145(15) 0.20059(8) 0.0559(4) Uani 1 1 d . . . . .
N18 N 0.2616(2) 0.70844(17) 0.41154(10) 0.0684(6) Uani 1 1 d . . . . .
N9 N 0.20947(16) 0.44787(15) 0.17296(8) 0.0553(4) Uani 1 1 d . . . . .
F10A F 0.5926(3) 0.3630(5) 0.43219(16) 0.149(2) Uani 0.8 1 d D . P A 1
N17 N 0.37555(17) 0.60567(17) 0.41289(9) 0.0629(5) Uani 1 1 d . . . . .
N19 N 0.16712(19) 0.50374(17) 0.43244(10) 0.0690(6) Uani 1 1 d . . . . .
N21 N 0.27271(17) 0.64315(16) 0.30622(9) 0.0607(5) Uani 1 1 d . . . . .
F12A F 0.7122(3) 0.4188(3) 0.37984(19) 0.1327(13) Uani 0.8 1 d D . P A 1
N23 N 0.48224(19) 0.75265(17) 0.19768(10) 0.0675(5) Uani 1 1 d . . . . .
N20 N 0.11062(18) 0.56148(18) 0.34260(10) 0.0680(6) Uani 1 1 d . . . . .
N12 N -0.00331(18) 0.23900(18) 0.33177(11) 0.0687(6) Uani 1 1 d . . . . .
N13 N 0.00798(19) 0.17746(17) 0.20547(11) 0.0705(6) Uani 1 1 d . . . . .
N26 N -0.1209(3) 0.5077(3) 0.04046(15) 0.0983(9) Uani 1 1 d . . . . .
C11 C 0.4549(2) 0.41546(18) 0.24759(10) 0.0569(5) Uani 1 1 d . . . . .
C6 C 0.2930(2) 0.22318(19) 0.15554(11) 0.0631(6) Uani 1 1 d . . . . .
C10 C 0.4088(2) 0.31589(18) 0.22721(11) 0.0586(5) Uani 1 1 d . . . . .
C29 C 0.4145(2) 0.58121(19) 0.08287(11) 0.0608(6) Uani 1 1 d . . . . .
N6 N 0.4922(2) 0.8743(2) 0.32314(14) 0.0888(8) Uani 1 1 d . . . . .
C18 C 0.6189(2) 0.8013(2) 0.35388(12) 0.0639(6) Uani 1 1 d . . . . .
C28 C 0.4862(2) 0.52657(19) 0.08412(11) 0.0603(6) Uani 1 1 d . . . . .
C34 C 0.1841(2) 0.51809(18) 0.14479(10) 0.0575(5) Uani 1 1 d . . . . .
C24 C 0.5171(2) 0.3861(2) 0.11281(11) 0.0630(6) Uani 1 1 d . . . . .
H24 H 0.497506 0.327114 0.131070 0.076 Uiso 1 1 calc R U . . .
C9 C 0.4304(2) 0.2340(2) 0.24595(12) 0.0670(6) Uani 1 1 d . . . . .
H9 H 0.478593 0.238814 0.276890 0.080 Uiso 1 1 calc R U . . .
C83 C 0.4046(2) 0.7844(2) 0.20133(12) 0.0673(6) Uani 1 1 d . . . . .
C33 C 0.2608(2) 0.57633(18) 0.11264(10) 0.0590(5) Uani 1 1 d . . . . .
C57 C 0.2766(2) 0.3093(2) 0.34161(11) 0.0608(6) Uani 1 1 d . . . . .
C30 C 0.4177(2) 0.6630(2) 0.05430(12) 0.0688(7) Uani 1 1 d . . . . .
H30 H 0.472024 0.691800 0.033642 0.083 Uiso 1 1 calc R U . . .
C19 C 0.5762(2) 0.8832(2) 0.35675(12) 0.0649(6) Uani 1 1 d . . . . .
C14 C 0.5979(2) 0.6460(2) 0.32065(11) 0.0625(6) Uani 1 1 d . . . . .
C56 C 0.2380(2) 0.2090(2) 0.31906(12) 0.0629(6) Uani 1 1 d . . . . .
C12 C 0.5259(2) 0.4631(2) 0.29095(11) 0.0616(6) Uani 1 1 d . . . . .
H12 H 0.560496 0.435047 0.317723 0.074 Uiso 1 1 calc R U . . .
C32 C 0.2602(2) 0.6588(2) 0.08510(12) 0.0682(7) Uani 1 1 d . . . . .
H32 H 0.206048 0.684475 0.086067 0.082 Uiso 1 1 calc R U . . .
C13 C 0.5354(2) 0.5601(2) 0.28673(10) 0.0595(6) Uani 1 1 d . . . . .
C27 C 0.5745(2) 0.5547(2) 0.05982(12) 0.0724(7) Uani 1 1 d . . . . .
H27 H 0.593127 0.613572 0.041384 0.087 Uiso 1 1 calc R U . . .
C96 C -0.1051(3) 0.4368(3) 0.03895(15) 0.0820(8) Uani 1 1 d . . . . .
C41 C -0.1138(2) 0.3084(2) 0.27910(12) 0.0654(6) Uani 1 1 d . . . . .
C51 C 0.0406(2) 0.0996(2) 0.20800(14) 0.0744(7) Uani 1 1 d . . . . .
C31 C 0.3402(3) 0.7024(2) 0.05633(12) 0.0737(7) Uani 1 1 d . . . . .
H31 H 0.342298 0.759726 0.037790 0.088 Uiso 1 1 calc R U . . .
C35 C 0.0876(2) 0.51655(19) 0.15179(11) 0.0613(6) Uani 1 1 d . . . . .
H35 H 0.051276 0.556583 0.136079 0.074 Uiso 1 1 calc R U . . .
C87 C 0.5572(3) 0.8029(2) 0.16900(13) 0.0775(8) Uani 1 1 d . . . . .
C59 C 0.3582(2) 0.4497(2) 0.38248(11) 0.0618(6) Uani 1 1 d . . . . .
C58 C 0.3621(2) 0.3562(2) 0.37615(11) 0.0653(6) Uani 1 1 d . . . . .
H58 H 0.412228 0.330520 0.392024 0.078 Uiso 1 1 calc R U . . .
C20 C 0.6207(2) 0.9639(2) 0.39248(14) 0.0757(7) Uani 1 1 d . . . . .
H20 H 0.678898 0.967930 0.417026 0.091 Uiso 1 1 calc R U . . .
C5 C 0.2300(2) 0.2336(2) 0.10625(12) 0.0648(6) Uani 1 1 d . . . . .
C21 C 0.5793(3) 1.0380(2) 0.39180(15) 0.0789(8) Uani 1 1 d . . . . .
H21 H 0.610171 1.094756 0.415077 0.095 Uiso 1 1 calc R U . . .
C1 C 0.1938(2) 0.3452(2) 0.04783(12) 0.0667(6) Uani 1 1 d . . . . .
H1 H 0.204415 0.410586 0.038512 0.080 Uiso 1 1 calc R U . . .
C36 C 0.0566(2) 0.4430(2) 0.18703(11) 0.0604(6) Uani 1 1 d . . . . .
C7 C 0.3105(3) 0.1387(2) 0.17312(13) 0.0725(7) Uani 1 1 d . . . . .
H7 H 0.275530 0.077780 0.154398 0.087 Uiso 1 1 calc R U . . .
C52 C 0.1200(2) 0.1048(2) 0.25330(13) 0.0692(7) Uani 1 1 d . . . . .
C37 C -0.0378(2) 0.4051(2) 0.21093(11) 0.0621(6) Uani 1 1 d . . . . .
C25 C 0.6057(2) 0.4103(2) 0.08867(13) 0.0713(7) Uani 1 1 d . . . . .
H25 H 0.645729 0.368413 0.089985 0.086 Uiso 1 1 calc R U . . .
C60 C 0.4220(2) 0.5370(2) 0.41272(11) 0.0648(6) Uani 1 1 d . . . . .
F16A F 0.5958(5) 0.1715(6) 0.0443(2) 0.176(2) Uani 0.7 1 d D . P B 1
C80 C 0.1927(2) 0.6563(2) 0.27596(12) 0.0677(7) Uani 1 1 d . . . . .
C61 C 0.5181(2) 0.5554(3) 0.44010(13) 0.0762(8) Uani 1 1 d . . . . .
H61 H 0.550789 0.507384 0.440116 0.091 Uiso 1 1 calc R U . . .
C15 C 0.6913(2) 0.6484(2) 0.34658(13) 0.0722(7) Uani 1 1 d . . . . .
H15 H 0.714433 0.593977 0.343963 0.087 Uiso 1 1 calc R U . . .
C8 C 0.3799(3) 0.1455(2) 0.21837(14) 0.0759(8) Uani 1 1 d . . . . .
H8 H 0.393220 0.088696 0.230715 0.091 Uiso 1 1 calc R U . . .
C55 C 0.2698(3) 0.1336(2) 0.33957(13) 0.0742(7) Uani 1 1 d . . . . .
H55 H 0.321645 0.144930 0.369329 0.089 Uiso 1 1 calc R U . . .
C42 C -0.0951(2) 0.2507(2) 0.32567(13) 0.0673(6) Uani 1 1 d . . . . .
N24 N 0.6570(9) 0.7085(9) 0.2042(5) 0.154(5) Uani 0.6 1 d D U P C 1
C54 C 0.2237(3) 0.0420(2) 0.31538(16) 0.0845(9) Uani 1 1 d . . . . .
H54 H 0.242911 -0.011034 0.329184 0.101 Uiso 1 1 calc R U . . .
C64 C 0.4210(2) 0.6922(2) 0.44020(11) 0.0698(7) Uani 1 1 d . . . . .
C43 C -0.1649(2) 0.2142(2) 0.36268(13) 0.0711(7) Uani 1 1 d . . . . .
H43 H -0.229795 0.221828 0.357263 0.085 Uiso 1 1 calc R U . . .
C2 C 0.1265(2) 0.2712(3) 0.01344(14) 0.0776(8) Uani 1 1 d . . . . .
H2 H 0.092545 0.285597 -0.019195 0.093 Uiso 1 1 calc R U . . .
C38 C -0.1290(2) 0.4192(3) 0.19105(13) 0.0750(7) Uani 1 1 d . . . . .
H38 H -0.132588 0.458078 0.160657 0.090 Uiso 1 1 calc R U . . .
C79 C 0.0976(2) 0.6099(2) 0.29723(13) 0.0738(8) Uani 1 1 d . . . . .
C63 C 0.5168(3) 0.7135(3) 0.46788(13) 0.0811(9) Uani 1 1 d . . . . .
H63 H 0.548537 0.774661 0.486983 0.097 Uiso 1 1 calc R U . . .
C26 C 0.6350(2) 0.4967(3) 0.06260(14) 0.0782(8) Uani 1 1 d . . . . .
H26 H 0.696570 0.515714 0.046710 0.094 Uiso 1 1 calc R U . . .
C69 C 0.1953(3) 0.7575(2) 0.40889(14) 0.0769(8) Uani 1 1 d . . . . .
H69 H 0.129569 0.727398 0.390485 0.092 Uiso 1 1 calc R U . . .
C81 C 0.2253(2) 0.7132(2) 0.23167(12) 0.0719(7) Uani 1 1 d . . . . .
H81 H 0.184900 0.734538 0.204488 0.086 Uiso 1 1 calc R U . . .
C62 C 0.5656(3) 0.6450(3) 0.46741(13) 0.0817(9) Uani 1 1 d . . . . .
H62 H 0.631730 0.659049 0.485800 0.098 Uiso 1 1 calc R U . . .
C82 C 0.3265(2) 0.7315(2) 0.23582(12) 0.0655(6) Uani 1 1 d . . . . .
C53 C 0.1498(3) 0.0261(2) 0.27126(16) 0.0816(9) Uani 1 1 d . . . . .
H53 H 0.120050 -0.036558 0.253602 0.098 Uiso 1 1 calc R U . . .
C4 C 0.1622(3) 0.1568(2) 0.07372(14) 0.0785(8) Uani 1 1 d . . . . .
H4A H 0.152233 0.091713 0.083394 0.094 Uiso 1 1 calc R U . . .
C88 C 0.6444(3) 0.7646(3) 0.16625(15) 0.0827(8) Uani 1 1 d D . . . .
N25 N 0.3687(4) 0.2171(4) 0.0052(2) 0.1446(18) Uani 1 1 d . . . . .
C65 C 0.3553(2) 0.7525(2) 0.43817(12) 0.0719(7) Uani 1 1 d . . . . .
C17 C 0.7132(2) 0.8094(2) 0.37952(14) 0.0747(7) Uani 1 1 d . . . . .
H17 H 0.753144 0.867787 0.399347 0.090 Uiso 1 1 calc R U . . .
C3 C 0.1098(3) 0.1765(3) 0.02741(15) 0.0843(9) Uani 1 1 d . . . . .
H3 H 0.062175 0.125056 0.005115 0.101 Uiso 1 1 calc R U . . .
C44 C -0.1391(2) 0.1671(2) 0.40694(14) 0.0767(8) Uani 1 1 d . . . . .
H44 H -0.185692 0.142503 0.432679 0.092 Uiso 1 1 calc R U . . .
C40 C -0.2062(2) 0.3207(3) 0.26085(15) 0.0819(8) Uani 1 1 d . . . . .
H40 H -0.264073 0.291507 0.278893 0.098 Uiso 1 1 calc R U . . .
C74 C 0.0651(2) 0.4744(2) 0.42024(14) 0.0764(8) Uani 1 1 d . . . . .
C70 C 0.2055(3) 0.4730(2) 0.47837(13) 0.0775(8) Uani 1 1 d . . . . .
H70 H 0.276502 0.494353 0.487879 0.093 Uiso 1 1 calc R U . . .
C50 C 0.0025(3) 0.0215(2) 0.17008(17) 0.0889(10) Uani 1 1 d . . . . .
H50 H 0.025907 -0.033027 0.172870 0.107 Uiso 1 1 calc R U . . .
C75 C 0.0327(2) 0.5150(3) 0.37056(15) 0.0812(9) Uani 1 1 d . . . . .
C16 C 0.7490(2) 0.7317(3) 0.37607(15) 0.0796(8) Uani 1 1 d . . . . .
H16 H 0.813475 0.735797 0.394057 0.095 Uiso 1 1 calc R U . . .
C39 C -0.2122(2) 0.3758(3) 0.21636(15) 0.0861(9) Uani 1 1 d . . . . .
H39 H -0.274980 0.383584 0.203178 0.103 Uiso 1 1 calc R U . . .
C84 C 0.3929(3) 0.8657(2) 0.17472(15) 0.0858(9) Uani 1 1 d . . . . .
H84 H 0.335046 0.885335 0.176956 0.103 Uiso 1 1 calc R U . . .
C49 C -0.0702(3) 0.0240(3) 0.12810(18) 0.0967(11) Uani 1 1 d . . . . .
H49 H -0.096606 -0.028558 0.101485 0.116 Uiso 1 1 calc R U . . .
C22 C 0.4935(3) 1.0299(3) 0.35758(16) 0.0872(9) Uani 1 1 d . . . . .
H22A H 0.463844 1.080272 0.356410 0.105 Uiso 1 1 calc R U . . .
C66 C 0.3831(3) 0.8461(3) 0.46182(15) 0.0896(10) Uani 1 1 d . . . . .
H66 H 0.448951 0.875480 0.480167 0.108 Uiso 1 1 calc R U . . .
C95 C -0.0839(3) 0.3454(3) 0.03894(19) 0.1032(12) Uani 1 1 d . . . . .
H95A H -0.064246 0.332454 0.003143 0.155 Uiso 1 1 calc R U . . .
H95B H -0.144277 0.293038 0.045996 0.155 Uiso 1 1 calc R U . . .
H95C H -0.028781 0.349088 0.067679 0.155 Uiso 1 1 calc R U . . .
C47 C -0.0633(3) 0.1768(2) 0.16504(16) 0.0830(9) Uani 1 1 d . . . . .
H47 H -0.087729 0.230728 0.163693 0.100 Uiso 1 1 calc R U . . .
C48 C -0.1039(3) 0.1032(3) 0.12514(18) 0.0949(10) Uani 1 1 d . . . . .
H48 H -0.153418 0.106898 0.096587 0.114 Uiso 1 1 calc R U . . .
C46 C 0.0199(2) 0.1934(3) 0.37493(15) 0.0813(9) Uani 1 1 d . . . . .
H46 H 0.084927 0.185913 0.379596 0.098 Uiso 1 1 calc R U . . .
C85 C 0.4694(4) 0.9155(3) 0.14528(18) 0.1020(12) Uani 1 1 d . . . . .
H85 H 0.465200 0.971112 0.126629 0.122 Uiso 1 1 calc R U . . .
C67 C 0.3145(4) 0.8957(3) 0.45843(16) 0.0982(12) Uani 1 1 d . . . . .
H67 H 0.332517 0.959988 0.474002 0.118 Uiso 1 1 calc R U . . .
C94 C 0.3648(4) 0.1393(4) 0.0133(2) 0.1157(14) Uani 1 1 d . . . . .
C73 C 0.0017(3) 0.4125(3) 0.45302(19) 0.0949(12) Uani 1 1 d . . . . .
H73 H -0.069315 0.392952 0.443915 0.114 Uiso 1 1 calc R U . . .
C77 C -0.0777(3) 0.5660(4) 0.30543(19) 0.1062(14) Uani 1 1 d . . . . .
H77 H -0.143161 0.567919 0.292798 0.127 Uiso 1 1 calc R U . . .
C78 C 0.0027(3) 0.6132(3) 0.27748(16) 0.0939(11) Uani 1 1 d . . . . .
H78 H -0.006643 0.646981 0.245607 0.113 Uiso 1 1 calc R U . . .
C68 C 0.2193(3) 0.8510(3) 0.43214(16) 0.0897(10) Uani 1 1 d . . . . .
H68 H 0.170376 0.883719 0.429890 0.108 Uiso 1 1 calc R U . . .
C86 C 0.5532(3) 0.8843(3) 0.14286(18) 0.0982(11) Uani 1 1 d . . . . .
H86 H 0.606870 0.919140 0.123244 0.118 Uiso 1 1 calc R U . . .
C23 C 0.4520(3) 0.9460(3) 0.32492(19) 0.1039(13) Uani 1 1 d . . . . .
H23 H 0.390825 0.938604 0.302213 0.125 Uiso 1 1 calc R U . . .
C72 C 0.0433(4) 0.3795(3) 0.4992(2) 0.1032(13) Uani 1 1 d . . . . .
H72 H 0.001241 0.335258 0.521441 0.124 Uiso 1 1 calc R U . . .
C45 C -0.0453(3) 0.1559(3) 0.41376(15) 0.0831(9) Uani 1 1 d . . . . .
H45 H -0.025689 0.123583 0.444086 0.100 Uiso 1 1 calc R U . . .
C91 C 0.7977(4) 0.6868(5) 0.1634(2) 0.1208(16) Uani 1 1 d D . . . .
H91 H 0.843385 0.651342 0.160145 0.145 Uiso 0.6 1 calc R U P D 1
H91A H 0.856262 0.667344 0.169139 0.145 Uiso 0.4 1 calc R U P E 2
C76 C -0.0643(3) 0.5164(3) 0.35124(19) 0.0992(13) Uani 1 1 d . . . . .
H76 H -0.120331 0.483266 0.369737 0.119 Uiso 1 1 calc R U . . .
C71 C 0.1450(3) 0.4110(3) 0.51234(17) 0.0952(11) Uani 1 1 d . . . . .
H71 H 0.174333 0.390660 0.544633 0.114 Uiso 1 1 calc R U . . .
B3 B 0.6551(3) 0.3357(3) 0.40423(14) 0.0710(8) Uani 1 1 d D . . . .
C92 C 0.7289(11) 0.6667(12) 0.1987(7) 0.177(7) Uani 0.6 1 d D U P C 1
H92 H 0.730603 0.616921 0.222964 0.213 Uiso 0.6 1 calc R U P C 1
B1 B 0.1954(3) 0.0934(3) 0.48022(17) 0.0810(9) Uani 1 1 d . . . . .
C89 C 0.7178(5) 0.7995(4) 0.1319(3) 0.133(2) Uani 1 1 d . . . . .
H89 H 0.714241 0.848923 0.107691 0.160 Uiso 1 1 calc R U . . .
C90 C 0.7960(4) 0.7621(4) 0.1328(3) 0.145(2) Uani 1 1 d . . . . .
H90 H 0.849746 0.789882 0.111596 0.174 Uiso 1 1 calc R U . . .
C93 C 0.3576(5) 0.0395(5) 0.0234(3) 0.160(2) Uani 1 1 d . . . . .
H93A H 0.311562 -0.003437 -0.005958 0.241 Uiso 1 1 calc R U . . .
H93B H 0.331791 0.022660 0.058732 0.241 Uiso 1 1 calc R U . . .
H93C H 0.424420 0.031821 0.024116 0.241 Uiso 1 1 calc R U . . .
B4 B 0.6392(4) 0.1661(3) 0.0991(2) 0.0972(12) Uani 1 1 d D . . . .
N28A N 0.0033(9) 0.8015(8) 0.3353(6) 0.239(4) Uani 0.78 1 d D U P F 1
C100 C -0.0244(8) 0.8634(7) 0.3459(6) 0.184(3) Uani 0.78 1 d D U P F 1
C99A C -0.0489(7) 0.9487(6) 0.3571(5) 0.179(4) Uani 0.78 1 d D U P F 1
H99A H -0.100643 0.954267 0.328537 0.269 Uiso 0.78 1 calc R U P F 1
H99B H 0.011581 1.005447 0.357449 0.269 Uiso 0.78 1 calc R U P F 1
H99C H -0.074418 0.945441 0.392895 0.269 Uiso 0.78 1 calc R U P F 1
N27B N 0.7903(13) 0.9912(15) 0.2595(7) 0.243(8) Uani 0.7 1 d D U P G 1
C98B C 0.7322(11) 1.0296(9) 0.2518(5) 0.175(5) Uani 0.7 1 d D U P G 1
C97B C 0.6526(10) 1.0721(9) 0.2437(5) 0.200(6) Uani 0.7 1 d D U P G 1
H97A H 0.659345 1.108601 0.210376 0.300 Uiso 0.7 1 calc R U P G 1
H97B H 0.656939 1.115917 0.275360 0.300 Uiso 0.7 1 calc R U P G 1
H97C H 0.587281 1.020630 0.240007 0.300 Uiso 0.7 1 calc R U P G 1
N27A N 0.9182(18) 0.8443(18) 0.2767(12) 0.190(8) Uani 0.3 1 d D U P H 2
C98A C 0.8754(19) 0.8992(19) 0.2769(11) 0.159(7) Uani 0.3 1 d D U P H 2
C97A C 0.833(3) 0.978(2) 0.2785(15) 0.172(10) Uani 0.3 1 d D U P H 2
H97D H 0.865628 1.028337 0.254335 0.259 Uiso 0.3 1 calc R U P H 2
H97E H 0.843052 1.006009 0.316200 0.259 Uiso 0.3 1 calc R U P H 2
H97F H 0.760173 0.953196 0.266224 0.259 Uiso 0.3 1 calc R U P H 2
F13B F 0.6887(10) 0.1272(12) 0.1469(7) 0.183(5) Uani 0.3 1 d D U P B 2
F11B F 0.6640(13) 0.3297(14) 0.3522(4) 0.103(4) Uani 0.2 1 d D U P A 2
F10B F 0.5568(7) 0.2634(7) 0.4091(6) 0.095(3) Uani 0.2 1 d D U P A 2
F12B F 0.6425(13) 0.4163(8) 0.4152(6) 0.106(4) Uani 0.2 1 d D U P A 2
F16B F 0.7129(13) 0.2393(11) 0.0847(7) 0.121(6) Uani 0.3 1 d D U P B 2
F14B F 0.6022(15) 0.0984(13) 0.0659(8) 0.201(7) Uani 0.3 1 d D U P B 2
F5A F 0.1654(5) 0.8983(4) 0.1485(3) 0.134(2) Uani 0.7 1 d . . P I 1
F6A F 0.0380(3) 0.8827(3) 0.08286(13) 0.1639(16) Uani 1 1 d D . . . .
F8A F 0.0684(6) 0.7530(5) 0.1142(4) 0.150(3) Uani 0.7 1 d D . P I 1
F7A F 0.1761(5) 0.8408(4) 0.0642(3) 0.164(2) Uani 0.7 1 d D . P I 1
B2A B 0.1085(4) 0.8463(4) 0.1039(3) 0.1098(18) Uani 1 1 d . . . . .
C99B C -0.0109(16) 0.7683(19) 0.3928(12) 0.123(6) Uani 0.22 1 d D U P J 2
H99D H 0.012984 0.764985 0.356875 0.184 Uiso 0.22 1 calc R U P J 2
H99E H -0.077194 0.719384 0.393052 0.184 Uiso 0.22 1 calc R U P J 2
H99F H 0.036856 0.755874 0.421404 0.184 Uiso 0.22 1 calc R U P J 2
C1A C -0.017(3) 0.843(2) 0.4008(16) 0.178(9) Uani 0.22 1 d D U P J 2
N28B N -0.024(3) 0.889(3) 0.4532(15) 0.237(12) Uani 0.22 1 d D U P J 2
F7B F 0.0651(11) 0.8182(11) 0.1666(6) 0.166(5) Uani 0.3 1 d D U P I 2
F6B F 0.1851(11) 0.9111(13) 0.1192(7) 0.164(7) Uani 0.3 1 d D U P I 2
F8B F 0.0935(15) 0.7614(11) 0.0866(8) 0.166(8) Uani 0.3 1 d D U P I 2
N24A N 0.6347(6) 0.6764(5) 0.1874(4) 0.0658(17) Uani 0.4 1 d D U P C 2
C92A C 0.7104(7) 0.6385(7) 0.1862(5) 0.071(2) Uani 0.4 1 d D U P C 2
H92A H 0.703849 0.577304 0.201266 0.085 Uiso 0.4 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0000 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0089 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2722 0.6595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0022 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe0A N7 80.05(9) . . ?
N8 Fe0A N1 98.47(9) . . ?
N8 Fe0A N3 101.30(9) . . ?
N8 Fe0A N9 79.76(9) . . ?
N7 Fe0A N9 159.79(8) . . ?
N1 Fe0A N7 94.30(9) . . ?
N1 Fe0A N9 87.80(9) . . ?
N2 Fe0A N8 173.94(9) . . ?
N2 Fe0A N7 94.07(9) . . ?
N2 Fe0A N1 80.43(10) . . ?
N2 Fe0A N3 79.82(9) . . ?
N2 Fe0A N9 106.10(9) . . ?
N3 Fe0A N7 88.19(9) . . ?
N3 Fe0A N1 160.21(9) . . ?
N3 Fe0A N9 96.62(9) . . ?
N16 Fe0B N18 160.14(10) . . ?
N17 Fe0B N16 80.37(10) . . ?
N17 Fe0B N18 79.78(11) . . ?
N17 Fe0B N19 98.14(11) . . ?
N17 Fe0B N21 101.20(10) . . ?
N19 Fe0B N16 87.47(9) . . ?
N19 Fe0B N18 94.75(10) . . ?
N21 Fe0B N16 96.12(9) . . ?
N21 Fe0B N18 88.30(10) . . ?
N21 Fe0B N19 160.66(11) . . ?
N20 Fe0B N16 105.32(10) . . ?
N20 Fe0B N18 94.52(11) . . ?
N20 Fe0B N17 174.15(10) . . ?
N20 Fe0B N19 80.93(12) . . ?
N20 Fe0B N21 79.79(11) . . ?
N14 Fe0C N15 77.09(9) . . ?
N14 Fe0C N10 120.93(8) . . ?
N14 Fe0C N12 88.12(9) . . ?
N14 Fe0C N13 72.62(9) . . ?
N15 Fe0C N10 102.05(8) . . ?
N15 Fe0C N12 91.26(9) . . ?
N15 Fe0C N13 149.58(8) . . ?
N11 Fe0C N14 151.08(9) . . ?
N11 Fe0C N15 123.93(8) . . ?
N11 Fe0C N10 77.15(9) . . ?
N11 Fe0C N12 73.07(9) . . ?
N11 Fe0C N13 85.48(9) . . ?
N10 Fe0C N12 149.94(8) . . ?
N10 Fe0C N13 91.27(9) . . ?
N12 Fe0C N13 90.44(10) . . ?
C29 N8 Fe0A 119.73(17) . . ?
C33 N8 Fe0A 120.25(17) . . ?
C33 N8 C29 120.0(2) . . ?
C28 N7 Fe0A 114.35(17) . . ?
C24 N7 Fe0A 127.84(18) . . ?
C24 N7 C28 117.7(2) . . ?
C5 N1 Fe0A 114.55(19) . . ?
C1 N1 Fe0A 126.87(19) . . ?
C1 N1 C5 118.5(2) . . ?
C6 N2 Fe0A 119.13(19) . . ?
C6 N2 C10 121.0(2) . . ?
C10 N2 Fe0A 118.85(17) . . ?
C56 N14 Fe0C 116.68(18) . . ?
C56 N14 C52 120.5(2) . . ?
C52 N14 Fe0C 121.0(2) . . ?
N3 N4 H4 124.3 . . ?
N3 N4 C13 111.4(2) . . ?
C13 N4 H4 124.3 . . ?
N16 N15 Fe0C 139.90(16) . . ?
N16 N15 C57 106.8(2) . . ?
C57 N15 Fe0C 112.84(18) . . ?
N4 N3 Fe0A 139.03(16) . . ?
N4 N3 C11 105.7(2) . . ?
C11 N3 Fe0A 114.96(17) . . ?
N21 N22 H22 124.3 . . ?
N21 N22 C82 111.4(2) . . ?
C82 N22 H22 124.3 . . ?
C41 N11 Fe0C 120.43(18) . . ?
C37 N11 Fe0C 116.98(17) . . ?
C37 N11 C41 120.7(2) . . ?
C14 N5 C18 118.2(2) . . ?
N15 N16 Fe0B 137.92(16) . . ?
N15 N16 C59 107.8(2) . . ?
C59 N16 Fe0B 112.31(18) . . ?
N9 N10 Fe0C 139.89(16) . . ?
N9 N10 C36 106.7(2) . . ?
C36 N10 Fe0C 112.36(17) . . ?
C69 N18 Fe0B 127.4(2) . . ?
C69 N18 C65 118.2(3) . . ?
C65 N18 Fe0B 114.3(2) . . ?
N10 N9 Fe0A 138.05(15) . . ?
N10 N9 C34 107.52(19) . . ?
C34 N9 Fe0A 112.72(16) . . ?
C60 N17 Fe0B 119.46(19) . . ?
C64 N17 Fe0B 119.8(2) . . ?
C64 N17 C60 120.7(3) . . ?
C74 N19 Fe0B 114.8(2) . . ?
C70 N19 Fe0B 126.8(2) . . ?
C70 N19 C74 118.1(3) . . ?
N22 N21 Fe0B 138.63(18) . . ?
N22 N21 C80 105.8(2) . . ?
C80 N21 Fe0B 115.2(2) . . ?
C83 N23 C87 118.9(3) . . ?
C79 N20 Fe0B 119.0(2) . . ?
C79 N20 C75 121.9(3) . . ?
C75 N20 Fe0B 118.2(2) . . ?
C42 N12 Fe0C 114.87(19) . . ?
C46 N12 Fe0C 127.11(19) . . ?
C46 N12 C42 118.0(3) . . ?
C51 N13 Fe0C 114.9(2) . . ?
C47 N13 Fe0C 127.1(2) . . ?
C47 N13 C51 117.6(3) . . ?
N3 C11 C10 114.1(2) . . ?
N3 C11 C12 110.4(2) . . ?
C12 C11 C10 135.6(2) . . ?
N2 C6 C5 111.7(2) . . ?
N2 C6 C7 120.8(3) . . ?
C7 C6 C5 127.3(3) . . ?
N2 C10 C11 111.2(2) . . ?
N2 C10 C9 120.6(3) . . ?
C9 C10 C11 128.1(3) . . ?
N8 C29 C28 111.7(2) . . ?
N8 C29 C30 121.0(3) . . ?
C30 C29 C28 127.2(3) . . ?
C23 N6 C19 117.9(3) . . ?
N5 C18 C19 116.8(2) . . ?
N5 C18 C17 121.9(3) . . ?
C17 C18 C19 121.3(3) . . ?
N7 C28 C29 113.7(2) . . ?
N7 C28 C27 122.0(3) . . ?
C27 C28 C29 124.3(3) . . ?
N9 C34 C33 115.2(2) . . ?
N9 C34 C35 111.3(2) . . ?
C35 C34 C33 133.4(2) . . ?
N7 C24 H24 118.6 . . ?
N7 C24 C25 122.7(3) . . ?
C25 C24 H24 118.6 . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 H9 120.8 . . ?
N23 C83 C82 117.8(2) . . ?
N23 C83 C84 123.5(3) . . ?
C84 C83 C82 118.7(3) . . ?
N8 C33 C34 110.8(2) . . ?
N8 C33 C32 121.7(3) . . ?
C32 C33 C34 127.6(2) . . ?
N15 C57 C56 118.0(3) . . ?
N15 C57 C58 111.4(2) . . ?
C58 C57 C56 130.6(2) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
N6 C19 C18 116.4(3) . . ?
N6 C19 C20 121.6(3) . . ?
C20 C19 C18 122.0(3) . . ?
N5 C14 C13 117.1(2) . . ?
N5 C14 C15 122.8(3) . . ?
C15 C14 C13 120.1(3) . . ?
N14 C56 C57 113.7(2) . . ?
N14 C56 C55 121.8(3) . . ?
C55 C56 C57 124.4(3) . . ?
C11 C12 H12 127.4 . . ?
C13 C12 C11 105.1(2) . . ?
C13 C12 H12 127.4 . . ?
C33 C32 H32 120.9 . . ?
C31 C32 C33 118.2(3) . . ?
C31 C32 H32 120.9 . . ?
N4 C13 C14 121.5(2) . . ?
N4 C13 C12 107.4(2) . . ?
C12 C13 C14 131.1(2) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.4 . . ?
N26 C96 C95 178.1(4) . . ?
N11 C41 C42 114.1(2) . . ?
N11 C41 C40 120.1(3) . . ?
C40 C41 C42 125.7(3) . . ?
N13 C51 C52 115.1(3) . . ?
N13 C51 C50 121.8(3) . . ?
C50 C51 C52 123.0(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 103.3(2) . . ?
C36 C35 H35 128.3 . . ?
N23 C87 C88 117.1(3) . . ?
N23 C87 C86 121.4(4) . . ?
C86 C87 C88 121.5(3) . . ?
N16 C59 C58 110.1(3) . . ?
N16 C59 C60 115.5(2) . . ?
C58 C59 C60 134.4(3) . . ?
C57 C58 C59 103.8(2) . . ?
C57 C58 H58 128.1 . . ?
C59 C58 H58 128.1 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
N1 C5 C6 113.6(2) . . ?
N1 C5 C4 121.6(3) . . ?
C4 C5 C6 124.8(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
N10 C36 C35 111.1(2) . . ?
N10 C36 C37 117.8(2) . . ?
C35 C36 C37 131.0(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 H7 120.8 . . ?
N14 C52 C51 114.4(2) . . ?
N14 C52 C53 120.6(3) . . ?
C53 C52 C51 125.0(3) . . ?
N11 C37 C36 113.8(2) . . ?
N11 C37 C38 121.2(3) . . ?
C38 C37 C36 125.0(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 H25 120.6 . . ?
N17 C60 C59 110.9(2) . . ?
N17 C60 C61 120.3(3) . . ?
C61 C60 C59 128.8(3) . . ?
N21 C80 C79 113.5(3) . . ?
N21 C80 C81 109.6(3) . . ?
C81 C80 C79 136.9(3) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.1(3) . . ?
C62 C61 H61 120.5 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.1(3) . . ?
C16 C15 H15 120.9 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C56 C55 H55 121.0 . . ?
C54 C55 C56 117.9(3) . . ?
C54 C55 H55 121.0 . . ?
N12 C42 C41 115.5(2) . . ?
N12 C42 C43 121.5(3) . . ?
C43 C42 C41 123.0(3) . . ?
C88 N24 C92 116.0(11) . . ?
C55 C54 H54 119.6 . . ?
C55 C54 C53 120.9(3) . . ?
C53 C54 H54 119.6 . . ?
N17 C64 C63 120.8(3) . . ?
N17 C64 C65 111.7(3) . . ?
C63 C64 C65 127.5(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.4(3) . . ?
C39 C38 H38 120.8 . . ?
N20 C79 C80 111.4(2) . . ?
N20 C79 C78 120.7(3) . . ?
C78 C79 C80 127.9(3) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 C64 119.2(3) . . ?
C62 C63 H63 120.4 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N18 C69 H69 118.9 . . ?
N18 C69 C68 122.2(4) . . ?
C68 C69 H69 118.9 . . ?
C80 C81 H81 127.2 . . ?
C82 C81 C80 105.6(2) . . ?
C82 C81 H81 127.2 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(3) . . ?
C63 C62 H62 120.0 . . ?
N22 C82 C83 119.9(3) . . ?
N22 C82 C81 107.5(3) . . ?
C81 C82 C83 132.6(3) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 C52 118.3(3) . . ?
C54 C53 H53 120.9 . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4A 120.5 . . ?
N24 C88 C87 116.0(6) . . ?
N24 C88 C89 119.8(6) . . ?
C89 C88 C87 123.2(4) . . ?
N24A C88 C87 116.6(4) . . ?
N24A C88 C89 117.9(5) . . ?
N18 C65 C64 114.0(3) . . ?
N18 C65 C66 121.7(3) . . ?
C66 C65 C64 124.2(3) . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.0(3) . . ?
C39 C40 H40 120.5 . . ?
N19 C74 C75 112.9(3) . . ?
N19 C74 C73 121.7(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(3) . . ?
C49 C50 H50 120.5 . . ?
N20 C75 C74 112.5(3) . . ?
N20 C75 C76 118.6(4) . . ?
C76 C75 C74 128.7(3) . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C83 C84 H84 121.6 . . ?
C85 C84 C83 116.8(4) . . ?
C85 C84 H84 121.6 . . ?
C50 C49 H49 120.2 . . ?
C48 C49 C50 119.6(3) . . ?
C48 C49 H49 120.2 . . ?
C21 C22 H22A 121.3 . . ?
C21 C22 C23 117.5(3) . . ?
C23 C22 H22A 121.3 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.4(4) . . ?
C67 C66 H66 120.3 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N13 C47 H47 117.8 . . ?
N13 C47 C48 124.4(3) . . ?
C48 C47 H47 117.8 . . ?
C49 C48 H48 121.2 . . ?
C47 C48 C49 117.6(4) . . ?
C47 C48 H48 121.2 . . ?
N12 C46 H46 118.1 . . ?
N12 C46 C45 123.7(3) . . ?
C45 C46 H46 118.1 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.9(3) . . ?
C86 C85 H85 120.1 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.0(3) . . ?
C68 C67 H67 120.5 . . ?
N25 C94 C93 178.8(7) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 C74 119.1(4) . . ?
C72 C73 H73 120.5 . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 120.9(3) . . ?
C79 C78 H78 120.9 . . ?
C77 C78 C79 118.2(4) . . ?
C77 C78 H78 120.9 . . ?
C69 C68 H68 120.3 . . ?
C67 C68 C69 119.4(4) . . ?
C67 C68 H68 120.3 . . ?
C87 C86 C85 119.5(4) . . ?
C87 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?
N6 C23 C22 124.1(3) . . ?
N6 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C73 C72 H72 120.3 . . ?
C71 C72 C73 119.4(4) . . ?
C71 C72 H72 120.3 . . ?
C44 C45 C46 118.0(3) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C92 C91 H91 123.4 . . ?
C92 C91 C90 113.3(8) . . ?
C90 C91 H91 123.4 . . ?
C90 C91 H91A 121.4 . . ?
C90 C91 C92A 117.3(5) . . ?
C92A C91 H91A 121.4 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.6(4) . . ?
C77 C76 H76 120.2 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.6(4) . . ?
C72 C71 H71 120.2 . . ?
F9 B3 F12A 107.1(3) . . ?
F9 B3 F10B 103.8(5) . . ?
F11A B3 F9 112.1(3) . . ?
F11A B3 F12A 101.2(4) . . ?
F10A B3 F9 111.1(3) . . ?
F10A B3 F11A 117.7(4) . . ?
F10A B3 F12A 106.4(4) . . ?
F11B B3 F9 115.5(6) . . ?
F11B B3 F10B 103.3(10) . . ?
F12B B3 F9 119.4(7) . . ?
F12B B3 F11B 108.4(10) . . ?
F12B B3 F10B 104.3(9) . . ?
N24 C92 H92 116.0 . . ?
C91 C92 N24 127.9(14) . . ?
C91 C92 H92 116.0 . . ?
F2 B1 F4 108.8(3) . . ?
F2 B1 F1 109.7(3) . . ?
F4 B1 F1 105.9(3) . . ?
F3 B1 F2 110.6(3) . . ?
F3 B1 F4 112.5(4) . . ?
F3 B1 F1 109.3(4) . . ?
C88 C89 H89 120.3 . . ?
C90 C89 C88 119.4(5) . . ?
C90 C89 H89 120.3 . . ?
C91 C90 C89 120.9(4) . . ?
C91 C90 H90 119.6 . . ?
C89 C90 H90 119.6 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
F15A B4 F13A 111.4(7) . . ?
F15A B4 F14A 116.9(4) . . ?
F15A B4 F16A 103.8(5) . . ?
F15A B4 F13B 90.4(8) . . ?
F13A B4 F14A 111.9(6) . . ?
F13A B4 F16A 106.9(6) . . ?
F14A B4 F16A 105.0(6) . . ?
F16B B4 F15A 121.9(10) . . ?
F16B B4 F13B 103.6(10) . . ?
F14B B4 F15A 111.8(10) . . ?
F14B B4 F13B 106.0(12) . . ?
F14B B4 F16B 117.3(12) . . ?
N28A C100 C99A 173.2(14) . . ?
C100 C99A H99A 109.5 . . ?
C100 C99A H99B 109.5 . . ?
C100 C99A H99C 109.5 . . ?
H99A C99A H99B 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
N27B C98B C97B 175.5(18) . . ?
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 173(3) . . ?
C98A C97A H97D 109.5 . . ?
C98A C97A H97E 109.5 . . ?
C98A C97A H97F 109.5 . . ?
H97D C97A H97E 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
F5A B2A F7A 107.4(6) . . ?
F6A B2A F5A 113.1(4) . . ?
F6A B2A F8A 111.0(6) . . ?
F6A B2A F7A 111.6(6) . . ?
F6A B2A F7B 98.1(6) . . ?
F8A B2A F5A 111.5(7) . . ?
F8A B2A F7A 101.6(5) . . ?
F6B B2A F6A 110.0(11) . . ?
F6B B2A F7B 98.8(9) . . ?
F6B B2A F8B 131.8(14) . . ?
F8B B2A F6A 112.7(10) . . ?
F8B B2A F7B 96.6(12) . . ?
H99D C99B H99E 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
C1A C99B H99D 109.5 . . ?
C1A C99B H99E 109.5 . . ?
C1A C99B H99F 109.5 . . ?
C99B C1A N28B 128(4) . . ?
C92A N24A C88 119.3(6) . . ?
C91 C92A H92A 119.3 . . ?
N24A C92A C91 121.4(7) . . ?
N24A C92A H92A 119.3 . . ?
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 1.910(2) . ?
Fe0A N7 2.004(2) . ?
Fe0A N1 1.980(2) . ?
Fe0A N2 1.906(2) . ?
Fe0A N3 1.973(2) . ?
Fe0A N9 2.021(2) . ?
Fe0B N16 2.004(2) . ?
Fe0B N18 2.007(2) . ?
Fe0B N17 1.906(2) . ?
Fe0B N19 1.977(3) . ?
Fe0B N21 1.975(2) . ?
Fe0B N20 1.894(2) . ?
Fe0C N14 2.122(2) . ?
Fe0C N15 2.144(2) . ?
Fe0C N11 2.116(2) . ?
Fe0C N10 2.148(2) . ?
Fe0C N12 2.270(2) . ?
Fe0C N13 2.300(3) . ?
F2 B1 1.377(5) . ?
F4 B1 1.382(5) . ?
F9 B3 1.355(4) . ?
F1 B1 1.386(5) . ?
N8 C29 1.350(3) . ?
N8 C33 1.344(3) . ?
F3 B1 1.348(5) . ?
N7 C28 1.369(3) . ?
N7 C24 1.346(3) . ?
F11A B3 1.352(5) . ?
F15A B4 1.320(6) . ?
N1 C5 1.362(4) . ?
N1 C1 1.341(4) . ?
N2 C6 1.339(4) . ?
N2 C10 1.357(3) . ?
N14 C56 1.337(4) . ?
N14 C52 1.348(4) . ?
N4 H4 0.8800 . ?
N4 N3 1.338(3) . ?
N4 C13 1.352(3) . ?
N15 N16 1.355(3) . ?
N15 C57 1.367(3) . ?
F13A B4 1.338(9) . ?
N3 C11 1.358(3) . ?
N22 H22 0.8800 . ?
N22 N21 1.337(3) . ?
N22 C82 1.353(3) . ?
N11 C41 1.345(4) . ?
N11 C37 1.335(4) . ?
N5 C18 1.347(4) . ?
N5 C14 1.341(3) . ?
N16 C59 1.371(3) . ?
F14A B4 1.345(6) . ?
N10 N9 1.358(3) . ?
N10 C36 1.376(3) . ?
N18 C69 1.338(4) . ?
N18 C65 1.361(4) . ?
N9 C34 1.360(3) . ?
F10A B3 1.318(4) . ?
N17 C60 1.355(4) . ?
N17 C64 1.349(4) . ?
N19 C74 1.361(4) . ?
N19 C70 1.343(4) . ?
N21 C80 1.350(3) . ?
F12A B3 1.407(5) . ?
N23 C83 1.324(4) . ?
N23 C87 1.352(4) . ?
N20 C79 1.354(4) . ?
N20 C75 1.354(4) . ?
N12 C42 1.349(4) . ?
N12 C46 1.325(4) . ?
N13 C51 1.349(4) . ?
N13 C47 1.333(4) . ?
N26 C96 1.121(5) . ?
C11 C10 1.444(4) . ?
C11 C12 1.389(4) . ?
C6 C5 1.463(4) . ?
C6 C7 1.394(4) . ?
C10 C9 1.393(4) . ?
C29 C28 1.466(4) . ?
C29 C30 1.382(4) . ?
N6 C19 1.339(4) . ?
N6 C23 1.335(5) . ?
C18 C19 1.497(4) . ?
C18 C17 1.378(4) . ?
C28 C27 1.381(4) . ?
C34 C33 1.459(4) . ?
C34 C35 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(5) . ?
C83 C82 1.482(4) . ?
C83 C84 1.406(4) . ?
C33 C32 1.389(4) . ?
C57 C56 1.462(4) . ?
C57 C58 1.372(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C19 C20 1.388(4) . ?
C14 C13 1.465(4) . ?
C14 C15 1.388(4) . ?
C56 C55 1.392(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.378(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.372(5) . ?
C96 C95 1.450(5) . ?
C41 C42 1.479(4) . ?
C41 C40 1.397(4) . ?
C51 C52 1.475(5) . ?
C51 C50 1.386(5) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(4) . ?
C87 C88 1.504(5) . ?
C87 C86 1.369(5) . ?
C59 C58 1.385(4) . ?
C59 C60 1.442(4) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.377(5) . ?
C5 C4 1.392(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(4) . ?
C36 C37 1.457(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(5) . ?
C52 C53 1.400(4) . ?
C37 C38 1.402(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(5) . ?
C60 C61 1.388(4) . ?
F16A B4 1.430(7) . ?
C80 C79 1.451(5) . ?
C80 C81 1.404(4) . ?
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 1.377(5) . ?
C42 C43 1.394(4) . ?
N24 C88 1.283(10) . ?
N24 C92 1.349(12) . ?
C54 H54 0.9500 . ?
C54 C53 1.383(5) . ?
C64 C63 1.383(5) . ?
C64 C65 1.458(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.362(5) . ?
C79 C78 1.388(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.376(5) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.390(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.357(4) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.374(5) . ?
C88 C89 1.379(6) . ?
C88 N24A 1.364(8) . ?
N25 C94 1.137(7) . ?
C65 C66 1.391(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.379(5) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.373(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.375(5) . ?
C74 C75 1.456(5) . ?
C74 C73 1.386(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.386(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.383(6) . ?
C75 C76 1.405(5) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.375(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.377(5) . ?
C22 H22A 0.9500 . ?
C22 C23 1.376(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.376(5) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.390(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.397(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.376(6) . ?
C94 C93 1.450(8) . ?
C73 H73 0.9500 . ?
C73 C72 1.382(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.382(6) . ?
C77 C76 1.374(7) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.359(6) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 H91A 0.9500 . ?
C91 C92 1.334(13) . ?
C91 C90 1.342(8) . ?
C91 C92A 1.390(9) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
B3 F11B 1.299(10) . ?
B3 F10B 1.468(9) . ?
B3 F12B 1.268(9) . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.370(8) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
B4 F13B 1.511(12) . ?
B4 F16B 1.314(12) . ?
B4 F14B 1.209(15) . ?
N28A C100 1.124(7) . ?
C100 C99A 1.417(8) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.130(8) . ?
C98B C97B 1.438(8) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
N27A C98A 1.142(8) . ?
C98A C97A 1.456(9) . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
F5A B2A 1.350(7) . ?
F6A B2A 1.328(5) . ?
F8A B2A 1.334(8) . ?
F7A B2A 1.448(8) . ?
B2A F7B 1.722(16) . ?
B2A F6B 1.206(14) . ?
B2A F8B 1.244(14) . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C99B C1A 1.13(2) . ?
C1A N28B 1.46(2) . ?
N24A C92A 1.347(9) . ?
C92A H92A 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe0A N8 C29 C28 1.7(3) . . . . ?
Fe0A N8 C29 C30 178.8(2) . . . . ?
Fe0A N8 C33 C34 0.2(3) . . . . ?
Fe0A N8 C33 C32 -179.2(2) . . . . ?
Fe0A N7 C28 C29 -6.6(3) . . . . ?
Fe0A N7 C28 C27 174.1(2) . . . . ?
Fe0A N7 C24 C25 -174.1(2) . . . . ?
Fe0A N1 C5 C6 -6.7(3) . . . . ?
Fe0A N1 C5 C4 174.2(2) . . . . ?
Fe0A N1 C1 C2 -174.8(2) . . . . ?
Fe0A N2 C6 C5 -7.4(3) . . . . ?
Fe0A N2 C6 C7 168.5(2) . . . . ?
Fe0A N2 C10 C11 8.9(3) . . . . ?
Fe0A N2 C10 C9 -167.4(2) . . . . ?
Fe0A N3 C11 C10 -6.0(3) . . . . ?
Fe0A N3 C11 C12 173.36(16) . . . . ?
Fe0A N9 C34 C33 -12.4(3) . . . . ?
Fe0A N9 C34 C35 165.66(18) . . . . ?
Fe0B N16 C59 C58 165.45(17) . . . . ?
Fe0B N16 C59 C60 -13.5(3) . . . . ?
Fe0B N18 C69 C68 -174.8(3) . . . . ?
Fe0B N18 C65 C64 -6.1(3) . . . . ?
Fe0B N18 C65 C66 175.1(2) . . . . ?
Fe0B N17 C60 C59 -0.4(3) . . . . ?
Fe0B N17 C60 C61 -179.5(2) . . . . ?
Fe0B N17 C64 C63 179.7(2) . . . . ?
Fe0B N17 C64 C65 2.5(3) . . . . ?
Fe0B N19 C74 C75 -7.6(3) . . . . ?
Fe0B N19 C74 C73 172.6(2) . . . . ?
Fe0B N19 C70 C71 -171.8(3) . . . . ?
Fe0B N21 C80 C79 -6.7(3) . . . . ?
Fe0B N21 C80 C81 172.83(18) . . . . ?
Fe0B N20 C79 C80 9.4(3) . . . . ?
Fe0B N20 C79 C78 -168.8(2) . . . . ?
Fe0B N20 C75 C74 -6.9(3) . . . . ?
Fe0B N20 C75 C76 169.4(2) . . . . ?
Fe0C N14 C56 C57 -14.0(3) . . . . ?
Fe0C N14 C56 C55 163.1(2) . . . . ?
Fe0C N14 C52 C51 16.2(3) . . . . ?
Fe0C N14 C52 C53 -163.7(2) . . . . ?
Fe0C N15 N16 Fe0B 28.0(4) . . . . ?
Fe0C N15 N16 C59 -170.08(19) . . . . ?
Fe0C N15 C57 C56 -6.6(3) . . . . ?
Fe0C N15 C57 C58 173.42(17) . . . . ?
Fe0C N11 C41 C42 16.0(3) . . . . ?
Fe0C N11 C41 C40 -163.9(3) . . . . ?
Fe0C N11 C37 C36 -13.5(3) . . . . ?
Fe0C N11 C37 C38 164.2(2) . . . . ?
Fe0C N10 N9 Fe0A 32.4(4) . . . . ?
Fe0C N10 N9 C34 -164.5(2) . . . . ?
Fe0C N10 C36 C35 169.55(18) . . . . ?
Fe0C N10 C36 C37 -10.2(3) . . . . ?
Fe0C N12 C42 C41 -2.8(3) . . . . ?
Fe0C N12 C42 C43 -180.0(2) . . . . ?
Fe0C N12 C46 C45 179.1(3) . . . . ?
Fe0C N13 C51 C52 6.5(3) . . . . ?
Fe0C N13 C51 C50 -172.7(3) . . . . ?
Fe0C N13 C47 C48 170.4(3) . . . . ?
N8 C29 C28 N7 3.3(3) . . . . ?
N8 C29 C28 C27 -177.4(3) . . . . ?
N8 C29 C30 C31 0.7(4) . . . . ?
N8 C33 C32 C31 0.2(4) . . . . ?
N7 C28 C27 C26 0.7(5) . . . . ?
N7 C24 C25 C26 0.7(5) . . . . ?
N1 C5 C4 C3 1.1(5) . . . . ?
N1 C1 C2 C3 1.1(5) . . . . ?
N2 C6 C5 N1 8.9(3) . . . . ?
N2 C6 C5 C4 -172.0(3) . . . . ?
N2 C6 C7 C8 -1.0(4) . . . . ?
N2 C10 C9 C8 -1.2(4) . . . . ?
N14 C56 C55 C54 0.8(4) . . . . ?
N14 C52 C53 C54 1.6(5) . . . . ?
N4 N3 C11 C10 179.2(2) . . . . ?
N4 N3 C11 C12 -1.5(3) . . . . ?
N15 N16 C59 C58 -1.6(3) . . . . ?
N15 N16 C59 C60 179.5(2) . . . . ?
N15 C57 C56 N14 13.7(3) . . . . ?
N15 C57 C56 C55 -163.3(3) . . . . ?
N15 C57 C58 C59 -0.4(3) . . . . ?
N3 N4 C13 C14 179.6(2) . . . . ?
N3 N4 C13 C12 -0.6(3) . . . . ?
N3 C11 C10 N2 -1.5(3) . . . . ?
N3 C11 C10 C9 174.4(3) . . . . ?
N3 C11 C12 C13 1.1(3) . . . . ?
N22 N21 C80 C79 179.0(2) . . . . ?
N22 N21 C80 C81 -1.5(3) . . . . ?
N11 C41 C42 N12 -7.8(4) . . . . ?
N11 C41 C42 C43 169.3(3) . . . . ?
N11 C41 C40 C39 0.7(5) . . . . ?
N11 C37 C38 C39 -0.2(5) . . . . ?
N5 C18 C19 N6 -10.3(4) . . . . ?
N5 C18 C19 C20 169.4(3) . . . . ?
N5 C18 C17 C16 -1.2(5) . . . . ?
N5 C14 C13 N4 30.8(4) . . . . ?
N5 C14 C13 C12 -148.9(3) . . . . ?
N5 C14 C15 C16 -2.0(5) . . . . ?
N16 Fe0B N20 C79 -103.9(2) . . . . ?
N16 Fe0B N20 C75 87.1(2) . . . . ?
N16 N15 C57 C56 179.5(2) . . . . ?
N16 N15 C57 C58 -0.5(3) . . . . ?
N16 C59 C58 C57 1.2(3) . . . . ?
N16 C59 C60 N17 9.4(3) . . . . ?
N16 C59 C60 C61 -171.6(3) . . . . ?
N10 N9 C34 C33 179.7(2) . . . . ?
N10 N9 C34 C35 -2.2(3) . . . . ?
N10 C36 C37 N11 15.8(4) . . . . ?
N10 C36 C37 C38 -161.8(3) . . . . ?
N18 Fe0B N20 C79 77.1(2) . . . . ?
N18 Fe0B N20 C75 -91.8(2) . . . . ?
N18 C69 C68 C67 0.6(5) . . . . ?
N18 C65 C66 C67 0.1(5) . . . . ?
N9 N10 C36 C35 -1.0(3) . . . . ?
N9 N10 C36 C37 179.2(2) . . . . ?
N9 C34 C33 N8 8.3(3) . . . . ?
N9 C34 C33 C32 -172.3(3) . . . . ?
N9 C34 C35 C36 1.5(3) . . . . ?
N17 C60 C61 C62 -0.1(4) . . . . ?
N17 C64 C63 C62 -0.1(4) . . . . ?
N17 C64 C65 N18 2.5(3) . . . . ?
N17 C64 C65 C66 -178.6(3) . . . . ?
N19 Fe0B N20 C79 171.2(2) . . . . ?
N19 Fe0B N20 C75 2.3(2) . . . . ?
N19 C74 C75 N20 9.2(4) . . . . ?
N19 C74 C75 C76 -166.6(3) . . . . ?
N19 C74 C73 C72 -0.2(5) . . . . ?
N19 C70 C71 C72 0.2(5) . . . . ?
N21 Fe0B N20 C79 -10.3(2) . . . . ?
N21 Fe0B N20 C75 -179.3(2) . . . . ?
N21 N22 C82 C83 -179.0(2) . . . . ?
N21 N22 C82 C81 -0.1(3) . . . . ?
N21 C80 C79 N20 -1.4(3) . . . . ?
N21 C80 C79 C78 176.7(3) . . . . ?
N21 C80 C81 C82 1.4(3) . . . . ?
N23 C83 C82 N22 31.9(4) . . . . ?
N23 C83 C82 C81 -146.6(3) . . . . ?
N23 C83 C84 C85 -2.5(5) . . . . ?
N23 C87 C88 N24 -21.6(8) . . . . ?
N23 C87 C88 C89 169.7(4) . . . . ?
N23 C87 C88 N24A 7.5(7) . . . . ?
N23 C87 C86 C85 -0.7(6) . . . . ?
N20 C79 C78 C77 0.2(5) . . . . ?
N20 C75 C76 C77 -1.2(5) . . . . ?
N12 C42 C43 C44 1.5(5) . . . . ?
N12 C46 C45 C44 -0.2(6) . . . . ?
N13 C51 C52 N14 -14.3(4) . . . . ?
N13 C51 C52 C53 165.5(3) . . . . ?
N13 C51 C50 C49 0.8(6) . . . . ?
N13 C47 C48 C49 1.7(6) . . . . ?
C11 C10 C9 C8 -176.8(3) . . . . ?
C11 C12 C13 N4 -0.3(3) . . . . ?
C11 C12 C13 C14 179.5(3) . . . . ?
C6 N2 C10 C11 177.0(2) . . . . ?
C6 N2 C10 C9 0.7(4) . . . . ?
C6 C5 C4 C3 -177.9(3) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C10 N2 C6 C5 -175.5(2) . . . . ?
C10 N2 C6 C7 0.4(4) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C10 C9 C8 C7 0.6(5) . . . . ?
C29 N8 C33 C34 178.1(2) . . . . ?
C29 N8 C33 C32 -1.3(4) . . . . ?
C29 C28 C27 C26 -178.6(3) . . . . ?
C29 C30 C31 C32 -1.8(5) . . . . ?
N6 C19 C20 C21 -2.3(5) . . . . ?
C18 N5 C14 C13 -177.5(2) . . . . ?
C18 N5 C14 C15 1.9(4) . . . . ?
C18 C19 C20 C21 178.0(3) . . . . ?
C18 C17 C16 C15 1.1(5) . . . . ?
C28 N7 C24 C25 1.2(4) . . . . ?
C28 C29 C30 C31 177.2(3) . . . . ?
C28 C27 C26 C25 1.2(5) . . . . ?
C34 C33 C32 C31 -179.1(3) . . . . ?
C34 C35 C36 N10 -0.3(3) . . . . ?
C34 C35 C36 C37 179.4(3) . . . . ?
C24 N7 C28 C29 177.5(2) . . . . ?
C24 N7 C28 C27 -1.9(4) . . . . ?
C24 C25 C26 C27 -1.9(5) . . . . ?
C83 N23 C87 C88 179.6(3) . . . . ?
C83 N23 C87 C86 -1.5(5) . . . . ?
C83 C84 C85 C86 0.2(6) . . . . ?
C33 N8 C29 C28 -176.2(2) . . . . ?
C33 N8 C29 C30 0.9(4) . . . . ?
C33 C34 C35 C36 179.2(3) . . . . ?
C33 C32 C31 C30 1.4(5) . . . . ?
C57 N15 N16 Fe0B -160.7(2) . . . . ?
C57 N15 N16 C59 1.3(3) . . . . ?
C57 C56 C55 C54 177.5(3) . . . . ?
C30 C29 C28 N7 -173.5(3) . . . . ?
C30 C29 C28 C27 5.8(5) . . . . ?
C19 N6 C23 C22 2.6(7) . . . . ?
C19 C18 C17 C16 179.5(3) . . . . ?
C19 C20 C21 C22 2.2(5) . . . . ?
C14 N5 C18 C19 179.1(2) . . . . ?
C14 N5 C18 C17 -0.2(4) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C56 N14 C52 C51 -179.5(2) . . . . ?
C56 N14 C52 C53 0.6(4) . . . . ?
C56 C57 C58 C59 179.6(3) . . . . ?
C56 C55 C54 C53 1.5(5) . . . . ?
C12 C11 C10 N2 179.4(3) . . . . ?
C12 C11 C10 C9 -4.7(5) . . . . ?
C13 N4 N3 Fe0A -171.52(19) . . . . ?
C13 N4 N3 C11 1.3(3) . . . . ?
C13 C14 C15 C16 177.4(3) . . . . ?
C41 N11 C37 C36 -178.0(2) . . . . ?
C41 N11 C37 C38 -0.3(4) . . . . ?
C41 C42 C43 C44 -175.5(3) . . . . ?
C41 C40 C39 C38 -1.2(6) . . . . ?
C51 N13 C47 C48 -1.6(6) . . . . ?
C51 C52 C53 C54 -178.2(3) . . . . ?
C51 C50 C49 C48 -0.7(6) . . . . ?
C35 C34 C33 N8 -169.3(3) . . . . ?
C35 C34 C33 C32 10.1(5) . . . . ?
C35 C36 C37 N11 -163.8(3) . . . . ?
C35 C36 C37 C38 18.6(5) . . . . ?
C87 N23 C83 C82 -176.3(3) . . . . ?
C87 N23 C83 C84 3.1(4) . . . . ?
C87 C88 C89 C90 178.5(5) . . . . ?
C87 C88 N24A C92A -179.9(8) . . . . ?
C59 C60 C61 C62 -179.1(3) . . . . ?
C58 C57 C56 N14 -166.3(3) . . . . ?
C58 C57 C56 C55 16.8(5) . . . . ?
C58 C59 C60 N17 -169.3(3) . . . . ?
C58 C59 C60 C61 9.8(5) . . . . ?
C20 C21 C22 C23 0.2(6) . . . . ?
C5 N1 C1 C2 1.1(4) . . . . ?
C5 C6 C7 C8 174.2(3) . . . . ?
C5 C4 C3 C2 1.2(5) . . . . ?
C21 C22 C23 N6 -2.7(7) . . . . ?
C1 N1 C5 C6 176.9(2) . . . . ?
C1 N1 C5 C4 -2.3(4) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C36 N10 N9 Fe0A -161.2(2) . . . . ?
C36 N10 N9 C34 1.9(3) . . . . ?
C36 C37 C38 C39 177.2(3) . . . . ?
C7 C6 C5 N1 -166.7(3) . . . . ?
C7 C6 C5 C4 12.4(5) . . . . ?
C52 N14 C56 C57 -178.9(2) . . . . ?
C52 N14 C56 C55 -1.9(4) . . . . ?
C52 C51 C50 C49 -178.3(3) . . . . ?
C37 N11 C41 C42 180.0(2) . . . . ?
C37 N11 C41 C40 0.0(4) . . . . ?
C37 C38 C39 C40 1.0(6) . . . . ?
C60 N17 C64 C63 1.1(4) . . . . ?
C60 N17 C64 C65 -176.1(2) . . . . ?
C60 C59 C58 C57 179.9(3) . . . . ?
C60 C61 C62 C63 1.1(5) . . . . ?
C80 C79 C78 C77 -177.8(3) . . . . ?
C80 C81 C82 N22 -0.8(3) . . . . ?
C80 C81 C82 C83 177.9(3) . . . . ?
C15 C14 C13 N4 -148.6(3) . . . . ?
C15 C14 C13 C12 31.7(4) . . . . ?
C55 C54 C53 C52 -2.7(5) . . . . ?
C42 N12 C46 C45 0.9(5) . . . . ?
C42 C41 C40 C39 -179.2(3) . . . . ?
C42 C43 C44 C45 -0.7(5) . . . . ?
N24 C88 C89 C90 10.2(11) . . . . ?
C64 N17 C60 C59 178.2(2) . . . . ?
C64 N17 C60 C61 -0.9(4) . . . . ?
C64 C63 C62 C61 -0.9(5) . . . . ?
C64 C65 C66 C67 -178.7(3) . . . . ?
C43 C44 C45 C46 0.0(6) . . . . ?
C79 N20 C75 C74 -175.5(3) . . . . ?
C79 N20 C75 C76 0.8(4) . . . . ?
C79 C80 C81 C82 -179.3(3) . . . . ?
C63 C64 C65 N18 -174.4(3) . . . . ?
C63 C64 C65 C66 4.4(5) . . . . ?
C69 N18 C65 C64 178.3(2) . . . . ?
C69 N18 C65 C66 -0.5(4) . . . . ?
C81 C80 C79 N20 179.4(3) . . . . ?
C81 C80 C79 C78 -2.6(6) . . . . ?
C82 N22 N21 Fe0B -171.2(2) . . . . ?
C82 N22 N21 C80 1.0(3) . . . . ?
C82 C83 C84 C85 177.0(3) . . . . ?
C88 C87 C86 C85 178.2(4) . . . . ?
C88 N24 C92 C91 10(2) . . . . ?
C88 C89 C90 C91 5.6(10) . . . . ?
C88 N24A C92A C91 -0.6(17) . . . . ?
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 -11.3(4) . . . . ?
C40 C41 C42 N12 172.1(3) . . . . ?
C40 C41 C42 C43 -10.8(5) . . . . ?
C74 N19 C70 C71 1.7(4) . . . . ?
C74 C75 C76 C77 174.4(3) . . . . ?
C74 C73 C72 C71 2.2(5) . . . . ?
C70 N19 C74 C75 178.1(3) . . . . ?
C70 N19 C74 C73 -1.7(4) . . . . ?
C50 C51 C52 N14 164.8(3) . . . . ?
C50 C51 C52 C53 -15.3(5) . . . . ?
C50 C49 C48 C47 -0.4(7) . . . . ?
C75 N20 C79 C80 178.0(2) . . . . ?
C75 N20 C79 C78 -0.3(4) . . . . ?
C75 C74 C73 C72 180.0(3) . . . . ?
C84 C83 C82 N22 -147.5(3) . . . . ?
C84 C83 C82 C81 33.9(5) . . . . ?
C84 C85 C86 C87 1.3(7) . . . . ?
C66 C67 C68 C69 -1.1(6) . . . . ?
C47 N13 C51 C52 179.5(3) . . . . ?
C47 N13 C51 C50 0.3(5) . . . . ?
C46 N12 C42 C41 175.6(3) . . . . ?
C46 N12 C42 C43 -1.5(5) . . . . ?
C73 C74 C75 N20 -171.0(3) . . . . ?
C73 C74 C75 C76 13.2(5) . . . . ?
C73 C72 C71 C70 -2.2(6) . . . . ?
C78 C77 C76 C75 1.1(6) . . . . ?
C86 C87 C88 N24 159.5(8) . . . . ?
C86 C87 C88 C89 -9.2(6) . . . . ?
C86 C87 C88 N24A -171.5(6) . . . . ?
C23 N6 C19 C18 179.7(4) . . . . ?
C23 N6 C19 C20 0.0(5) . . . . ?
C76 C77 C78 C79 -0.6(6) . . . . ?
C92 N24 C88 C87 173.8(11) . . . . ?
C92 N24 C88 C89 -17.1(16) . . . . ?
C92 C91 C90 C89 -11.9(13) . . . . ?
C89 C88 N24A C92A 16.9(12) . . . . ?
C90 C91 C92 N24 4(2) . . . . ?
C90 C91 C92A N24A -13.3(15) . . . . ?
N24A C88 C89 C90 -19.5(9) . . . . ?
C92A C91 C90 C89 10.6(11) . . . . ?
