#------------------------------------------------------------------------------
#$Date: 2025-08-06 01:04:50 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718948.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_7718948
loop_
_publ_author_name
'Noor, Sadia'
'Stegman, Samantha'
'Palmer, Jacob B.'
'Dolinar, Brian S.'
_publ_section_title
;
 Unquenched orbital angular momentum in quasi-linear two-coordinate
 transition metal complexes featuring sterically bulky carbazole ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11495
_journal_page_last               11499
_journal_paper_doi               10.1039/d5dt00782h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C92 H88 Fe N2'
_chemical_formula_sum            'C92 H88 Fe N2'
_chemical_formula_weight         1277.49
_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
_audit_creation_date             2023-02-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-03-19 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                98.610(3)
_cell_angle_beta                 101.715(2)
_cell_angle_gamma                95.375(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9927(9)
_cell_length_b                   12.5791(10)
_cell_length_c                   24.7232(15)
_cell_measurement_reflns_used    1733
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.25
_cell_volume                     3581.1(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON II CMOS area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'Triumph Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.1197
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23463
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.738
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'sealed tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0724 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.8935.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         13481
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1281P)²+5.5843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2558
_refine_ls_wR_factor_ref         0.2807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7871
_reflns_number_total             13481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00782h2.cif
_cod_data_source_block           2-Fe
_cod_depositor_comments
'Adding full bibliography for 7718947--7718950.cif.'
_cod_original_cell_volume        3581.0(4)
_cod_database_code               7718948
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C76 \\sim C77 \\sim C78 \\sim C79 \\sim C76A \\sim C77A \\sim C78A \\sim C79A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C26A \\sim C27A \\sim C28A \\sim C29A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
3. Same fragment restrains
{C26A, C27A, C28A, C29A} sigma for 1-2: 0.01, 1-3: 0.02
{C76, C77, C78, C79} sigma for 1-2: 0.01, 1-3: 0.02
{C76A, C77A, C78A, C79A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C26, C27, C28, C29}
4. Others
 Sof(C26A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(C26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C76A)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78A)=Sof(H78D)=
 Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(2)
 Sof(C76)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C34(H34), C59(H59), C80(H80)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C49(H49), C51(H51), C54(H54), C56(H56), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90),
  C91(H91), C92(H92)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C73(H73A,H73B,
 H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C29A(H29D,
 H29E,H29F), C77A(H77D,H77E,H77F), C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F)
;
_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
Fe1 Fe 0.50075(6) 0.76299(6) 0.75043(3) 0.0372(2) Uani 1 1 d . . . . .
N1 N 0.4522(3) 0.7088(3) 0.67006(16) 0.0318(9) Uani 1 1 d . . . . .
N2 N 0.4521(3) 0.7758(3) 0.82154(16) 0.0343(9) Uani 1 1 d . . . . .
C1 C 0.3815(4) 0.7674(4) 0.63558(19) 0.0348(11) Uani 1 1 d . . . . .
C2 C 0.2850(4) 0.8178(4) 0.6446(2) 0.0371(11) Uani 1 1 d . . . . .
C3 C 0.2402(5) 0.8797(5) 0.6047(2) 0.0471(13) Uani 1 1 d . . . . .
H3 H 0.178827 0.918837 0.611164 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2805(5) 0.8875(5) 0.5553(2) 0.0477(14) Uani 1 1 d . . . . .
C5 C 0.3648(4) 0.8272(5) 0.5444(2) 0.0413(12) Uani 1 1 d . . . . .
H5 H 0.388433 0.824946 0.509847 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4161(4) 0.7688(4) 0.5844(2) 0.0374(11) Uani 1 1 d . . . . .
C7 C 0.5089(4) 0.7047(4) 0.58525(19) 0.0341(11) Uani 1 1 d . . . . .
C8 C 0.5719(4) 0.6746(4) 0.54499(19) 0.0356(11) Uani 1 1 d . . . . .
H8 H 0.556452 0.699218 0.510063 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6567(4) 0.6089(4) 0.5561(2) 0.0368(11) Uani 1 1 d . . . . .
C10 C 0.6757(4) 0.5749(4) 0.60898(19) 0.0350(11) Uani 1 1 d . . . . .
H10 H 0.734652 0.530442 0.617172 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6135(4) 0.6024(4) 0.64969(19) 0.0318(10) Uani 1 1 d . . . . .
C12 C 0.5286(4) 0.6691(4) 0.63745(19) 0.0326(10) Uani 1 1 d . . . . .
C13 C 0.2264(5) 0.7934(5) 0.6910(2) 0.0421(12) Uani 1 1 d . . . . .
H13 H 0.288322 0.793278 0.724915 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1475(5) 0.8748(4) 0.7082(2) 0.0426(12) Uani 1 1 d . . . . .
C15 C 0.1763(5) 0.9416(4) 0.7604(2) 0.0462(13) Uani 1 1 d . . . . .
H15 H 0.248401 0.940892 0.784786 0.055 Uiso 1 1 calc R U . . .
C16 C 0.0996(7) 1.0099(5) 0.7771(3) 0.0614(17) Uani 1 1 d . . . . .
H16 H 0.119097 1.053268 0.813416 0.074 Uiso 1 1 calc R U . . .
C17 C -0.0028(6) 1.0156(5) 0.7423(3) 0.0668(19) Uani 1 1 d . . . . .
H17 H -0.053415 1.063362 0.754058 0.080 Uiso 1 1 calc R U . . .
C18 C -0.0323(5) 0.9513(5) 0.6899(3) 0.0589(16) Uani 1 1 d . . . . .
H18 H -0.102407 0.956702 0.665029 0.071 Uiso 1 1 calc R U . . .
C19 C 0.0401(5) 0.8787(5) 0.6732(2) 0.0492(14) Uani 1 1 d . . . . .
H19 H 0.016883 0.831502 0.637990 0.059 Uiso 1 1 calc R U . . .
C20 C 0.1586(4) 0.6806(5) 0.6757(2) 0.0406(12) Uani 1 1 d . . . . .
C21 C 0.1184(5) 0.6337(5) 0.7174(2) 0.0432(12) Uani 1 1 d . . . . .
H21 H 0.138408 0.671322 0.755018 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0510(5) 0.5351(5) 0.7053(2) 0.0478(14) Uani 1 1 d . . . . .
H22 H 0.025651 0.505019 0.734456 0.057 Uiso 1 1 calc R U . . .
C23 C 0.0202(5) 0.4799(5) 0.6510(3) 0.0532(15) Uani 1 1 d . . . . .
H23 H -0.026207 0.411496 0.642428 0.064 Uiso 1 1 calc R U . . .
C24 C 0.0573(5) 0.5248(5) 0.6092(2) 0.0506(14) Uani 1 1 d . . . . .
H24 H 0.035249 0.487420 0.571543 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1266(5) 0.6241(5) 0.6214(2) 0.0438(13) Uani 1 1 d . . . . .
H25 H 0.152104 0.653441 0.592075 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7283(5) 0.5750(5) 0.5136(2) 0.0423(12) Uani 1 1 d . . . . .
C31 C 0.7623(5) 0.4618(5) 0.5175(2) 0.0491(14) Uani 1 1 d . . . . .
H31A H 0.813164 0.463191 0.554135 0.074 Uiso 1 1 calc R U . . .
H31B H 0.802261 0.439291 0.487723 0.074 Uiso 1 1 calc R U . . .
H31C H 0.693145 0.410424 0.513324 0.074 Uiso 1 1 calc R U . . .
C32 C 0.8390(5) 0.6564(5) 0.5270(3) 0.0607(16) Uani 1 1 d . . . . .
H32A H 0.880699 0.657121 0.565530 0.091 Uiso 1 1 calc R U . . .
H32B H 0.818858 0.729032 0.523130 0.091 Uiso 1 1 calc R U . . .
H32C H 0.887568 0.634680 0.500917 0.091 Uiso 1 1 calc R U . . .
C33 C 0.6639(6) 0.5729(6) 0.4538(2) 0.0592(16) Uani 1 1 d . . . . .
H33A H 0.707835 0.540724 0.427667 0.089 Uiso 1 1 calc R U . . .
H33B H 0.653568 0.647058 0.448050 0.089 Uiso 1 1 calc R U . . .
H33C H 0.588592 0.529542 0.447199 0.089 Uiso 1 1 calc R U . . .
C34 C 0.6405(4) 0.5611(4) 0.70487(19) 0.0340(11) Uani 1 1 d . . . . .
H34 H 0.567303 0.555321 0.718340 0.041 Uiso 1 1 calc R U . . .
C35 C 0.7267(4) 0.6426(4) 0.7497(2) 0.0349(11) Uani 1 1 d . . . . .
C36 C 0.8278(4) 0.6897(4) 0.7385(2) 0.0377(11) Uani 1 1 d . . . . .
H36 H 0.842106 0.672008 0.702008 0.045 Uiso 1 1 calc R U . . .
C37 C 0.9080(5) 0.7616(4) 0.7790(2) 0.0467(13) Uani 1 1 d . . . . .
H37 H 0.976092 0.792388 0.770230 0.056 Uiso 1 1 calc R U . . .
C38 C 0.8883(5) 0.7881(4) 0.8320(2) 0.0455(13) Uani 1 1 d . . . . .
H38 H 0.942567 0.837902 0.859878 0.055 Uiso 1 1 calc R U . . .
C39 C 0.7886(5) 0.7417(4) 0.8447(2) 0.0470(13) Uani 1 1 d . . . . .
H39 H 0.775454 0.759189 0.881409 0.056 Uiso 1 1 calc R U . . .
C40 C 0.7076(5) 0.6692(4) 0.8032(2) 0.0387(12) Uani 1 1 d . . . . .
H40 H 0.639479 0.638251 0.811955 0.046 Uiso 1 1 calc R U . . .
C41 C 0.6749(4) 0.4464(4) 0.69669(19) 0.0336(11) Uani 1 1 d . . . . .
C42 C 0.7787(5) 0.4207(4) 0.7250(2) 0.0423(12) Uani 1 1 d . . . . .
H42 H 0.830759 0.474881 0.751463 0.051 Uiso 1 1 calc R U . . .
C43 C 0.8068(5) 0.3150(5) 0.7147(3) 0.0510(14) Uani 1 1 d . . . . .
H43 H 0.877935 0.298108 0.734134 0.061 Uiso 1 1 calc R U . . .
C44 C 0.7337(6) 0.2371(5) 0.6775(3) 0.0549(15) Uani 1 1 d . . . . .
H44 H 0.754045 0.165987 0.670116 0.066 Uiso 1 1 calc R U . . .
C45 C 0.6291(6) 0.2611(5) 0.6502(3) 0.0582(17) Uani 1 1 d . . . . .
H45 H 0.576508 0.205600 0.624915 0.070 Uiso 1 1 calc R U . . .
C46 C 0.6002(5) 0.3652(5) 0.6593(2) 0.0470(13) Uani 1 1 d . . . . .
H46 H 0.528641 0.380967 0.639728 0.056 Uiso 1 1 calc R U . . .
C47 C 0.3624(4) 0.7106(4) 0.83553(19) 0.0328(10) Uani 1 1 d . . . . .
C48 C 0.3304(4) 0.5982(4) 0.82242(18) 0.0327(10) Uani 1 1 d . . . . .
C49 C 0.2421(4) 0.5545(4) 0.84460(19) 0.0345(11) Uani 1 1 d . . . . .
H49 H 0.219727 0.478409 0.835632 0.041 Uiso 1 1 calc R U . . .
C50 C 0.1839(4) 0.6165(4) 0.87949(19) 0.0353(11) Uani 1 1 d . . . . .
C51 C 0.2165(4) 0.7276(4) 0.8922(2) 0.0388(12) Uani 1 1 d . . . . .
H51 H 0.178319 0.771865 0.915220 0.047 Uiso 1 1 calc R U . . .
C52 C 0.3048(4) 0.7745(4) 0.87136(19) 0.0339(11) Uani 1 1 d . . . . .
C53 C 0.3647(4) 0.8832(4) 0.88200(19) 0.0357(11) Uani 1 1 d . . . . .
C54 C 0.3507(5) 0.9794(4) 0.9152(2) 0.0423(12) Uani 1 1 d . . . . .
H54 H 0.288948 0.980852 0.934009 0.051 Uiso 1 1 calc R U . . .
C55 C 0.4260(5) 1.0714(4) 0.9207(2) 0.0421(12) Uani 1 1 d . . . . .
C56 C 0.5179(5) 1.0652(4) 0.8927(2) 0.0415(12) Uani 1 1 d . . . . .
H56 H 0.571059 1.128252 0.896670 0.050 Uiso 1 1 calc R U . . .
C57 C 0.5331(4) 0.9717(4) 0.8603(2) 0.0367(11) Uani 1 1 d . . . . .
C58 C 0.4535(4) 0.8799(4) 0.85324(19) 0.0339(11) Uani 1 1 d . . . . .
C59 C 0.4009(4) 0.5223(4) 0.79223(19) 0.0348(11) Uani 1 1 d . . . . .
H59 H 0.436504 0.565702 0.767898 0.042 Uiso 1 1 calc R U . . .
C60 C 0.3299(5) 0.4238(4) 0.7532(2) 0.0412(12) Uani 1 1 d . . . . .
C61 C 0.2973(5) 0.4208(5) 0.6970(2) 0.0488(14) Uani 1 1 d . . . . .
H61 H 0.316908 0.482728 0.681450 0.059 Uiso 1 1 calc R U . . .
C62 C 0.2352(6) 0.3274(6) 0.6616(3) 0.069(2) Uani 1 1 d . . . . .
H62 H 0.212981 0.325617 0.622328 0.083 Uiso 1 1 calc R U . . .
C63 C 0.2066(7) 0.2379(6) 0.6848(4) 0.084(3) Uani 1 1 d . . . . .
H63 H 0.164294 0.174274 0.661224 0.101 Uiso 1 1 calc R U . . .
C64 C 0.2381(8) 0.2403(6) 0.7405(4) 0.084(3) Uani 1 1 d . . . . .
H64 H 0.216721 0.178793 0.755972 0.101 Uiso 1 1 calc R U . . .
C65 C 0.3007(6) 0.3306(5) 0.7747(3) 0.0611(17) Uani 1 1 d . . . . .
H65 H 0.324894 0.330225 0.813740 0.073 Uiso 1 1 calc R U . . .
C66 C 0.5004(4) 0.4914(4) 0.8334(2) 0.0383(11) Uani 1 1 d . . . . .
C67 C 0.5667(5) 0.4142(4) 0.8139(2) 0.0436(12) Uani 1 1 d . . . . .
H67 H 0.547378 0.380242 0.775655 0.052 Uiso 1 1 calc R U . . .
C68 C 0.6596(5) 0.3870(5) 0.8497(3) 0.0562(16) Uani 1 1 d . . . . .
H68 H 0.703867 0.334807 0.835857 0.067 Uiso 1 1 calc R U . . .
C69 C 0.6885(6) 0.4344(6) 0.9048(3) 0.0619(17) Uani 1 1 d . . . . .
H69 H 0.751579 0.413755 0.929205 0.074 Uiso 1 1 calc R U . . .
C70 C 0.6275(5) 0.5113(5) 0.9250(2) 0.0559(15) Uani 1 1 d . . . . .
H70 H 0.649846 0.546356 0.963044 0.067 Uiso 1 1 calc R U . . .
C71 C 0.5322(5) 0.5384(5) 0.8896(2) 0.0459(13) Uani 1 1 d . . . . .
H71 H 0.488227 0.589959 0.904313 0.055 Uiso 1 1 calc R U . . .
C72 C 0.0918(5) 0.5579(4) 0.9034(2) 0.0405(12) Uani 1 1 d . . . . .
C73 C 0.1415(6) 0.4697(5) 0.9338(2) 0.0554(15) Uani 1 1 d . . . . .
H73A H 0.169112 0.417748 0.907517 0.083 Uiso 1 1 calc R U . . .
H73B H 0.081653 0.432044 0.948325 0.083 Uiso 1 1 calc R U . . .
H73C H 0.205400 0.502930 0.964971 0.083 Uiso 1 1 calc R U . . .
C74 C -0.0093(5) 0.5073(5) 0.8551(2) 0.0496(14) Uani 1 1 d . . . . .
H74A H -0.036537 0.563307 0.833959 0.074 Uiso 1 1 calc R U . . .
H74B H -0.071661 0.475539 0.870193 0.074 Uiso 1 1 calc R U . . .
H74C H 0.015576 0.450555 0.830174 0.074 Uiso 1 1 calc R U . . .
C75 C 0.0475(5) 0.6360(5) 0.9455(2) 0.0519(15) Uani 1 1 d . . . . .
H75A H 0.111586 0.670128 0.976361 0.078 Uiso 1 1 calc R U . . .
H75B H -0.010119 0.595739 0.960260 0.078 Uiso 1 1 calc R U . . .
H75C H 0.012729 0.691951 0.926662 0.078 Uiso 1 1 calc R U . . .
C80 C 0.6351(4) 0.9636(4) 0.8318(2) 0.0353(11) Uani 1 1 d . . . . .
H80 H 0.658593 0.890286 0.835295 0.042 Uiso 1 1 calc R U . . .
C81 C 0.7419(5) 1.0443(4) 0.8602(2) 0.0417(12) Uani 1 1 d . . . . .
C82 C 0.7985(5) 1.0352(5) 0.9145(2) 0.0558(15) Uani 1 1 d . . . . .
H82 H 0.768062 0.983628 0.933823 0.067 Uiso 1 1 calc R U . . .
C83 C 0.8981(6) 1.1019(6) 0.9390(4) 0.074(2) Uani 1 1 d . . . . .
H83 H 0.938642 1.091671 0.974719 0.089 Uiso 1 1 calc R U . . .
C84 C 0.9414(6) 1.1802(6) 0.9158(3) 0.0623(17) Uani 1 1 d . . . . .
H84 H 1.008708 1.227343 0.935305 0.075 Uiso 1 1 calc R U . . .
C85 C 0.8872(5) 1.1913(5) 0.8635(3) 0.0570(16) Uani 1 1 d . . . . .
H85 H 0.917674 1.246082 0.845917 0.068 Uiso 1 1 calc R U . . .
C86 C 0.7864(5) 1.1226(4) 0.8349(2) 0.0451(13) Uani 1 1 d . . . . .
H86 H 0.749492 1.130541 0.798198 0.054 Uiso 1 1 calc R U . . .
C87 C 0.5993(5) 0.9634(4) 0.7691(2) 0.0392(12) Uani 1 1 d . . . . .
C88 C 0.6619(5) 0.9130(4) 0.7331(2) 0.0430(12) Uani 1 1 d . . . . .
H88 H 0.719659 0.871235 0.747268 0.052 Uiso 1 1 calc R U . . .
C89 C 0.6408(5) 0.9232(5) 0.6770(2) 0.0471(14) Uani 1 1 d . . . . .
H89 H 0.683867 0.888057 0.652953 0.057 Uiso 1 1 calc R U . . .
C90 C 0.5580(5) 0.9838(5) 0.6558(2) 0.0516(15) Uani 1 1 d . . . . .
H90 H 0.544001 0.991038 0.617434 0.062 Uiso 1 1 calc R U . . .
C91 C 0.4950(5) 1.0343(5) 0.6912(2) 0.0547(15) Uani 1 1 d . . . . .
H91 H 0.437410 1.075938 0.676733 0.066 Uiso 1 1 calc R U . . .
C92 C 0.5154(5) 1.0244(5) 0.7471(2) 0.0455(13) Uani 1 1 d . . . . .
H92 H 0.471861 1.059508 0.770847 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2261(8) 0.9595(9) 0.5129(4) 0.067(2) Uani 0.730(16) 1 d D U P A 1
C27 C 0.1455(12) 0.8805(10) 0.4635(4) 0.097(4) Uani 0.730(16) 1 d D U P A 1
H27A H 0.189124 0.826371 0.447711 0.146 Uiso 0.730(16) 1 calc R U P A 1
H27B H 0.112912 0.921099 0.434513 0.146 Uiso 0.730(16) 1 calc R U P A 1
H27C H 0.083315 0.844008 0.476990 0.146 Uiso 0.730(16) 1 calc R U P A 1
C28 C 0.3195(10) 1.0205(13) 0.4912(7) 0.099(4) Uani 0.730(16) 1 d D U P A 1
H28A H 0.366828 1.074908 0.521802 0.149 Uiso 0.730(16) 1 calc R U P A 1
H28B H 0.283734 1.056574 0.460836 0.149 Uiso 0.730(16) 1 calc R U P A 1
H28C H 0.367903 0.969245 0.477018 0.149 Uiso 0.730(16) 1 calc R U P A 1
C29 C 0.1548(11) 1.0406(10) 0.5380(5) 0.074(3) Uani 0.730(16) 1 d D U P A 1
H29A H 0.089891 1.001167 0.548257 0.112 Uiso 0.730(16) 1 calc R U P A 1
H29B H 0.125874 1.085315 0.510343 0.112 Uiso 0.730(16) 1 calc R U P A 1
H29C H 0.202917 1.087171 0.571540 0.112 Uiso 0.730(16) 1 calc R U P A 1
C76 C 0.4198(8) 1.1799(8) 0.9563(4) 0.048(2) Uani 0.680(10) 1 d D U P B 1
C77 C 0.3427(12) 1.1658(11) 0.9984(6) 0.076(3) Uani 0.680(10) 1 d D U P B 1
H77A H 0.262063 1.150937 0.978264 0.115 Uiso 0.680(10) 1 calc R U P B 1
H77B H 0.353939 1.232378 1.026157 0.115 Uiso 0.680(10) 1 calc R U P B 1
H77C H 0.363145 1.105110 1.017435 0.115 Uiso 0.680(10) 1 calc R U P B 1
C78 C 0.3706(10) 1.2531(8) 0.9161(4) 0.062(3) Uani 0.680(10) 1 d D U P B 1
H78A H 0.431666 1.284556 0.900062 0.093 Uiso 0.680(10) 1 calc R U P B 1
H78B H 0.338358 1.311328 0.936401 0.093 Uiso 0.680(10) 1 calc R U P B 1
H78C H 0.309983 1.210433 0.885828 0.093 Uiso 0.680(10) 1 calc R U P B 1
C79 C 0.5387(7) 1.2368(7) 0.9896(4) 0.054(2) Uani 0.680(10) 1 d D U P B 1
H79A H 0.577616 1.187389 1.011840 0.081 Uiso 0.680(10) 1 calc R U P B 1
H79B H 0.529262 1.301955 1.014557 0.081 Uiso 0.680(10) 1 calc R U P B 1
H79C H 0.584908 1.257355 0.963387 0.081 Uiso 0.680(10) 1 calc R U P B 1
C26A C 0.215(2) 0.941(2) 0.5119(9) 0.075(4) Uani 0.270(16) 1 d D U P A 2
C27A C 0.091(2) 0.884(3) 0.4886(15) 0.103(7) Uani 0.270(16) 1 d D U P A 2
H27D H 0.092251 0.817505 0.462750 0.154 Uiso 0.270(16) 1 calc R U P A 2
H27E H 0.045298 0.932711 0.468479 0.154 Uiso 0.270(16) 1 calc R U P A 2
H27F H 0.057566 0.867061 0.519604 0.154 Uiso 0.270(16) 1 calc R U P A 2
C28A C 0.274(3) 0.951(3) 0.4633(12) 0.079(5) Uani 0.270(16) 1 d D U P A 2
H28D H 0.357703 0.965321 0.477639 0.118 Uiso 0.270(16) 1 calc R U P A 2
H28E H 0.248147 1.011386 0.445136 0.118 Uiso 0.270(16) 1 calc R U P A 2
H28F H 0.255000 0.883703 0.436049 0.118 Uiso 0.270(16) 1 calc R U P A 2
C29A C 0.212(3) 1.056(2) 0.5429(12) 0.081(6) Uani 0.270(16) 1 d D U P A 2
H29D H 0.181270 1.050839 0.576391 0.122 Uiso 0.270(16) 1 calc R U P A 2
H29E H 0.162556 1.094547 0.518066 0.122 Uiso 0.270(16) 1 calc R U P A 2
H29F H 0.289767 1.095165 0.553963 0.122 Uiso 0.270(16) 1 calc R U P A 2
C76A C 0.4000(14) 1.1798(15) 0.9530(8) 0.052(4) Uani 0.320(10) 1 d D U P B 2
C77A C 0.400(2) 1.158(2) 1.0129(8) 0.062(5) Uani 0.320(10) 1 d D U P B 2
H77D H 0.327347 1.115306 1.012882 0.093 Uiso 0.320(10) 1 calc R U P B 2
H77E H 0.408897 1.227135 1.038559 0.093 Uiso 0.320(10) 1 calc R U P B 2
H77F H 0.463904 1.117714 1.025215 0.093 Uiso 0.320(10) 1 calc R U P B 2
C78A C 0.2846(16) 1.2128(16) 0.9269(8) 0.065(5) Uani 0.320(10) 1 d D U P B 2
H78D H 0.282584 1.219342 0.887690 0.097 Uiso 0.320(10) 1 calc R U P B 2
H78E H 0.274558 1.282598 0.947680 0.097 Uiso 0.320(10) 1 calc R U P B 2
H78F H 0.222564 1.157552 0.928435 0.097 Uiso 0.320(10) 1 calc R U P B 2
C79A C 0.4948(17) 1.2737(15) 0.9572(9) 0.067(4) Uani 0.320(10) 1 d D U P B 2
H79D H 0.563546 1.264438 0.984353 0.100 Uiso 0.320(10) 1 calc R U P B 2
H79E H 0.467996 1.342587 0.969608 0.100 Uiso 0.320(10) 1 calc R U P B 2
H79F H 0.513216 1.273932 0.920399 0.100 Uiso 0.320(10) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
N1 Fe1 N2 144.38(17) . . ?
C1 N1 Fe1 119.6(3) . . ?
C1 N1 C12 104.9(4) . . ?
C12 N1 Fe1 122.5(3) . . ?
C47 N2 Fe1 128.0(3) . . ?
C58 N2 Fe1 119.8(3) . . ?
C58 N2 C47 104.0(4) . . ?
C2 C1 N1 130.0(4) . . ?
C2 C1 C6 119.2(4) . . ?
C6 C1 N1 110.8(4) . . ?
C1 C2 C13 120.5(4) . . ?
C3 C2 C1 116.2(4) . . ?
C3 C2 C13 122.9(5) . . ?
C2 C3 H3 117.9 . . ?
C2 C3 C4 124.2(5) . . ?
C4 C3 H3 117.9 . . ?
C3 C4 C26 121.0(5) . . ?
C3 C4 C26A 119.3(9) . . ?
C5 C4 C3 118.1(5) . . ?
C5 C4 C26 120.9(5) . . ?
C5 C4 C26A 121.3(9) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(5) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 106.7(4) . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 C7 131.2(5) . . ?
C8 C7 C6 131.4(4) . . ?
C8 C7 C12 121.8(5) . . ?
C12 C7 C6 106.7(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 117.4(4) . . ?
C8 C9 C30 121.6(4) . . ?
C10 C9 C30 121.1(4) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 C9 124.2(5) . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C12 117.3(4) . . ?
C10 C11 C34 119.9(4) . . ?
C12 C11 C34 122.8(4) . . ?
C7 C12 N1 110.8(4) . . ?
C11 C12 N1 129.7(4) . . ?
C11 C12 C7 119.5(4) . . ?
C2 C13 H13 107.1 . . ?
C2 C13 C14 115.6(4) . . ?
C2 C13 C20 110.7(4) . . ?
C14 C13 H13 107.1 . . ?
C20 C13 H13 107.1 . . ?
C20 C13 C14 108.7(4) . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 C19 118.2(5) . . ?
C19 C14 C13 120.8(5) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(6) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.3(6) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C13 119.3(5) . . ?
C25 C20 C13 123.1(5) . . ?
C25 C20 C21 117.4(5) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(5) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(6) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C24 120.6(5) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C9 C30 C31 111.0(4) . . ?
C9 C30 C32 108.1(4) . . ?
C31 C30 C32 108.4(5) . . ?
C33 C30 C9 112.0(5) . . ?
C33 C30 C31 107.6(5) . . ?
C33 C30 C32 109.7(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C34 H34 106.5 . . ?
C11 C34 C35 111.5(4) . . ?
C11 C34 C41 111.4(4) . . ?
C35 C34 H34 106.5 . . ?
C35 C34 C41 114.0(4) . . ?
C41 C34 H34 106.5 . . ?
C36 C35 C34 121.3(4) . . ?
C40 C35 C34 120.5(5) . . ?
C40 C35 C36 118.2(5) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.0(5) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(5) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 120.3(5) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C34 122.8(4) . . ?
C46 C41 C34 118.8(4) . . ?
C46 C41 C42 118.5(5) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(6) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.7(6) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 120.4(5) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
N2 C47 C52 111.0(4) . . ?
C48 C47 N2 129.9(4) . . ?
C48 C47 C52 119.0(4) . . ?
C47 C48 C59 121.8(4) . . ?
C49 C48 C47 117.7(4) . . ?
C49 C48 C59 119.9(4) . . ?
C48 C49 H49 118.0 . . ?
C48 C49 C50 123.9(5) . . ?
C50 C49 H49 118.0 . . ?
C49 C50 C72 118.8(4) . . ?
C51 C50 C49 117.8(4) . . ?
C51 C50 C72 123.3(5) . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(5) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C53 105.8(4) . . ?
C51 C52 C47 121.4(5) . . ?
C51 C52 C53 132.6(5) . . ?
C54 C53 C52 132.3(5) . . ?
C58 C53 C52 106.8(4) . . ?
C58 C53 C54 120.9(5) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(5) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 118.1(5) . . ?
C54 C55 C76 124.4(6) . . ?
C54 C55 C76A 118.3(8) . . ?
C56 C55 C76 117.4(5) . . ?
C56 C55 C76A 123.4(8) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 C55 122.6(5) . . ?
C57 C56 H56 118.7 . . ?
C56 C57 C58 118.8(5) . . ?
C56 C57 C80 122.7(5) . . ?
C58 C57 C80 118.6(4) . . ?
C53 C58 N2 112.2(4) . . ?
C57 C58 N2 128.2(4) . . ?
C57 C58 C53 119.5(5) . . ?
C48 C59 H59 106.1 . . ?
C60 C59 C48 114.3(4) . . ?
C60 C59 H59 106.1 . . ?
C60 C59 C66 112.0(4) . . ?
C66 C59 C48 111.6(4) . . ?
C66 C59 H59 106.1 . . ?
C61 C60 C59 122.0(5) . . ?
C61 C60 C65 118.1(5) . . ?
C65 C60 C59 119.8(5) . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.9(6) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.5 . . ?
C63 C62 C61 119.0(7) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.6(6) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.3(7) . . ?
C65 C64 H64 119.8 . . ?
C60 C65 H65 119.5 . . ?
C64 C65 C60 121.0(7) . . ?
C64 C65 H65 119.5 . . ?
C67 C66 C59 119.3(4) . . ?
C71 C66 C59 123.4(5) . . ?
C71 C66 C67 117.3(5) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.7(5) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.6(6) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 119.8 . . ?
C68 C69 C70 120.4(6) . . ?
C70 C69 H69 119.8 . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.7(6) . . ?
C71 C70 H70 120.1 . . ?
C66 C71 C70 121.2(5) . . ?
C66 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C73 C72 C50 110.1(5) . . ?
C73 C72 C74 110.0(5) . . ?
C73 C72 C75 107.8(4) . . ?
C74 C72 C50 108.8(4) . . ?
C75 C72 C50 111.7(4) . . ?
C75 C72 C74 108.5(5) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C57 C80 H80 105.5 . . ?
C81 C80 C57 115.0(4) . . ?
C81 C80 H80 105.5 . . ?
C87 C80 C57 111.7(4) . . ?
C87 C80 H80 105.5 . . ?
C87 C80 C81 112.7(4) . . ?
C82 C81 C80 118.0(5) . . ?
C86 C81 C80 123.5(5) . . ?
C86 C81 C82 118.5(5) . . ?
C81 C82 H82 120.6 . . ?
C83 C82 C81 118.8(6) . . ?
C83 C82 H82 120.6 . . ?
C82 C83 H83 118.2 . . ?
C84 C83 C82 123.6(7) . . ?
C84 C83 H83 118.2 . . ?
C83 C84 H84 120.8 . . ?
C83 C84 C85 118.5(6) . . ?
C85 C84 H84 120.8 . . ?
C84 C85 H85 119.6 . . ?
C84 C85 C86 120.7(6) . . ?
C86 C85 H85 119.6 . . ?
C81 C86 C85 119.8(6) . . ?
C81 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C88 C87 C80 119.5(5) . . ?
C92 C87 C80 121.7(5) . . ?
C92 C87 C88 118.3(5) . . ?
C87 C88 H88 119.6 . . ?
C89 C88 C87 120.8(5) . . ?
C89 C88 H88 119.6 . . ?
C88 C89 H89 119.8 . . ?
C90 C89 C88 120.4(5) . . ?
C90 C89 H89 119.8 . . ?
C89 C90 H90 120.3 . . ?
C89 C90 C91 119.4(5) . . ?
C91 C90 H90 120.3 . . ?
C90 C91 H91 119.7 . . ?
C92 C91 C90 120.5(6) . . ?
C92 C91 H91 119.7 . . ?
C87 C92 H92 119.7 . . ?
C91 C92 C87 120.6(6) . . ?
C91 C92 H92 119.7 . . ?
C27 C26 C4 106.2(7) . . ?
C28 C26 C4 110.5(7) . . ?
C28 C26 C27 109.4(9) . . ?
C28 C26 C29 109.4(8) . . ?
C29 C26 C4 113.1(7) . . ?
C29 C26 C27 108.3(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C55 C76 C77 111.2(8) . . ?
C55 C76 C79 112.8(7) . . ?
C78 C76 C55 106.9(7) . . ?
C78 C76 C77 110.2(9) . . ?
C78 C76 C79 107.4(7) . . ?
C79 C76 C77 108.1(8) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C4 C26A C27A 112.2(18) . . ?
C4 C26A C28A 113.2(16) . . ?
C4 C26A C29A 104.3(18) . . ?
C28A C26A C27A 109.3(13) . . ?
C28A C26A C29A 108.4(13) . . ?
C29A C26A C27A 109.2(12) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C77A C76A C55 105.0(14) . . ?
C78A C76A C55 113.1(13) . . ?
C78A C76A C77A 110.1(12) . . ?
C78A C76A C79A 108.8(12) . . ?
C79A C76A C55 111.6(13) . . ?
C79A C76A C77A 108.1(12) . . ?
C76A C77A H77D 109.5 . . ?
C76A C77A H77E 109.5 . . ?
C76A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C76A C78A H78D 109.5 . . ?
C76A C78A H78E 109.5 . . ?
C76A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C76A C79A H79D 109.5 . . ?
C76A C79A H79E 109.5 . . ?
C76A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
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
Fe1 N1 1.950(4) . ?
Fe1 N2 1.951(4) . ?
N1 C1 1.415(6) . ?
N1 C12 1.416(6) . ?
N2 C47 1.421(6) . ?
N2 C58 1.419(6) . ?
C1 C2 1.410(7) . ?
C1 C6 1.413(7) . ?
C2 C3 1.400(7) . ?
C2 C13 1.517(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(7) . ?
C4 C5 1.366(8) . ?
C4 C26 1.569(11) . ?
C4 C26A 1.48(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(7) . ?
C6 C7 1.433(7) . ?
C7 C8 1.397(7) . ?
C7 C12 1.411(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(7) . ?
C9 C10 1.418(7) . ?
C9 C30 1.525(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(7) . ?
C11 C12 1.394(7) . ?
C11 C34 1.517(6) . ?
C13 H13 1.0000 . ?
C13 C14 1.529(7) . ?
C13 C20 1.522(8) . ?
C14 C15 1.390(8) . ?
C14 C19 1.408(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.405(7) . ?
C20 C25 1.382(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(8) . ?
C25 H25 0.9500 . ?
C30 C31 1.529(8) . ?
C30 C32 1.544(8) . ?
C30 C33 1.516(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.531(7) . ?
C34 C41 1.534(7) . ?
C35 C36 1.396(7) . ?
C35 C40 1.387(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.406(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(7) . ?
C41 C46 1.382(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.400(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.348(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(7) . ?
C47 C52 1.431(7) . ?
C48 C49 1.394(7) . ?
C48 C59 1.542(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.408(7) . ?
C50 C51 1.386(7) . ?
C50 C72 1.535(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(7) . ?
C52 C53 1.444(7) . ?
C53 C54 1.402(7) . ?
C53 C58 1.395(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.372(8) . ?
C55 C56 1.417(8) . ?
C55 C76 1.526(11) . ?
C55 C76A 1.57(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.370(7) . ?
C57 C58 1.394(7) . ?
C57 C80 1.533(7) . ?
C59 H59 1.0000 . ?
C59 C60 1.517(7) . ?
C59 C66 1.524(7) . ?
C60 C61 1.360(8) . ?
C60 C65 1.402(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.401(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.346(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.366(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.403(7) . ?
C66 C71 1.387(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.361(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.363(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.394(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.530(8) . ?
C72 C74 1.530(8) . ?
C72 C75 1.530(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C80 H80 1.0000 . ?
C80 C81 1.530(7) . ?
C80 C87 1.523(7) . ?
C81 C82 1.401(8) . ?
C81 C86 1.367(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.365(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.329(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.358(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.408(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.395(7) . ?
C87 C92 1.395(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.387(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.375(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.389(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.381(8) . ?
C92 H92 0.9500 . ?
C26 C27 1.546(10) . ?
C26 C28 1.530(10) . ?
C26 C29 1.532(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C76 C77 1.544(9) . ?
C76 C78 1.525(9) . ?
C76 C79 1.543(9) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C26A C27A 1.546(11) . ?
C26A C28A 1.527(11) . ?
C26A C29A 1.534(11) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C76A C77A 1.545(11) . ?
C76A C78A 1.526(11) . ?
C76A C79A 1.537(11) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
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
Fe1 N1 C1 C2 -42.8(7) . . . . ?
Fe1 N1 C1 C6 139.5(4) . . . . ?
Fe1 N1 C12 C7 -138.9(3) . . . . ?
Fe1 N1 C12 C11 42.2(7) . . . . ?
Fe1 N2 C47 C48 41.0(7) . . . . ?
Fe1 N2 C47 C52 -143.3(4) . . . . ?
Fe1 N2 C58 C53 146.4(3) . . . . ?
Fe1 N2 C58 C57 -37.0(7) . . . . ?
N1 C1 C2 C3 173.5(5) . . . . ?
N1 C1 C2 C13 -13.8(8) . . . . ?
N1 C1 C6 C5 -175.8(5) . . . . ?
N1 C1 C6 C7 2.7(6) . . . . ?
N2 C47 C48 C49 176.3(4) . . . . ?
N2 C47 C48 C59 5.4(8) . . . . ?
N2 C47 C52 C51 -177.7(4) . . . . ?
N2 C47 C52 C53 -2.6(5) . . . . ?
C1 N1 C12 C7 2.0(5) . . . . ?
C1 N1 C12 C11 -176.9(5) . . . . ?
C1 C2 C3 C4 4.6(9) . . . . ?
C1 C2 C13 C14 162.7(5) . . . . ?
C1 C2 C13 C20 -73.1(6) . . . . ?
C1 C6 C7 C8 176.8(5) . . . . ?
C1 C6 C7 C12 -1.4(5) . . . . ?
C2 C1 C6 C5 6.2(8) . . . . ?
C2 C1 C6 C7 -175.3(5) . . . . ?
C2 C3 C4 C5 3.2(9) . . . . ?
C2 C3 C4 C26 -179.5(7) . . . . ?
C2 C3 C4 C26A 170.6(12) . . . . ?
C2 C13 C14 C15 -111.5(6) . . . . ?
C2 C13 C14 C19 73.0(7) . . . . ?
C2 C13 C20 C21 166.6(5) . . . . ?
C2 C13 C20 C25 -18.3(7) . . . . ?
C3 C2 C13 C14 -25.1(8) . . . . ?
C3 C2 C13 C20 99.1(6) . . . . ?
C3 C4 C5 C6 -6.3(9) . . . . ?
C3 C4 C26 C27 -102.3(9) . . . . ?
C3 C4 C26 C28 139.3(9) . . . . ?
C3 C4 C26 C29 16.3(12) . . . . ?
C3 C4 C26A C27A -60(2) . . . . ?
C3 C4 C26A C28A 175.5(16) . . . . ?
C3 C4 C26A C29A 58.0(19) . . . . ?
C4 C5 C6 C1 1.8(8) . . . . ?
C4 C5 C6 C7 -176.3(6) . . . . ?
C5 C4 C26 C27 75.0(9) . . . . ?
C5 C4 C26 C28 -43.5(11) . . . . ?
C5 C4 C26 C29 -166.4(8) . . . . ?
C5 C4 C26A C27A 106.9(17) . . . . ?
C5 C4 C26A C28A -17(2) . . . . ?
C5 C4 C26A C29A -135.0(16) . . . . ?
C5 C6 C7 C8 -4.9(10) . . . . ?
C5 C6 C7 C12 177.0(5) . . . . ?
C6 C1 C2 C3 -8.9(7) . . . . ?
C6 C1 C2 C13 163.8(5) . . . . ?
C6 C7 C8 C9 -178.4(5) . . . . ?
C6 C7 C12 N1 -0.4(5) . . . . ?
C6 C7 C12 C11 178.6(4) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C7 C8 C9 C30 -179.4(5) . . . . ?
C8 C7 C12 N1 -178.7(4) . . . . ?
C8 C7 C12 C11 0.3(7) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C8 C9 C30 C31 -147.6(5) . . . . ?
C8 C9 C30 C32 93.6(6) . . . . ?
C8 C9 C30 C33 -27.3(7) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C9 C10 C11 C34 179.7(4) . . . . ?
C10 C9 C30 C31 33.1(7) . . . . ?
C10 C9 C30 C32 -85.7(6) . . . . ?
C10 C9 C30 C33 153.4(5) . . . . ?
C10 C11 C12 N1 179.3(5) . . . . ?
C10 C11 C12 C7 0.5(7) . . . . ?
C10 C11 C34 C35 93.0(5) . . . . ?
C10 C11 C34 C41 -35.6(6) . . . . ?
C11 C34 C35 C36 -48.5(6) . . . . ?
C11 C34 C35 C40 133.4(5) . . . . ?
C11 C34 C41 C42 123.5(5) . . . . ?
C11 C34 C41 C46 -56.0(6) . . . . ?
C12 N1 C1 C2 174.9(5) . . . . ?
C12 N1 C1 C6 -2.8(5) . . . . ?
C12 C7 C8 C9 -0.5(8) . . . . ?
C12 C11 C34 C35 -86.1(6) . . . . ?
C12 C11 C34 C41 145.2(5) . . . . ?
C13 C2 C3 C4 -167.9(6) . . . . ?
C13 C14 C15 C16 -175.3(5) . . . . ?
C13 C14 C19 C18 178.4(5) . . . . ?
C13 C20 C21 C22 176.0(5) . . . . ?
C13 C20 C25 C24 -175.2(5) . . . . ?
C14 C13 C20 C21 -65.4(6) . . . . ?
C14 C13 C20 C25 109.7(6) . . . . ?
C14 C15 C16 C17 -2.3(9) . . . . ?
C15 C14 C19 C18 2.8(8) . . . . ?
C15 C16 C17 C18 1.1(10) . . . . ?
C16 C17 C18 C19 2.0(10) . . . . ?
C17 C18 C19 C14 -4.0(9) . . . . ?
C19 C14 C15 C16 0.3(8) . . . . ?
C20 C13 C14 C15 123.3(5) . . . . ?
C20 C13 C14 C19 -52.2(6) . . . . ?
C20 C21 C22 C23 -0.6(8) . . . . ?
C21 C20 C25 C24 -0.1(8) . . . . ?
C21 C22 C23 C24 -0.2(9) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C23 C24 C25 C20 -0.8(9) . . . . ?
C25 C20 C21 C22 0.8(8) . . . . ?
C30 C9 C10 C11 -179.8(5) . . . . ?
C34 C11 C12 N1 -1.5(8) . . . . ?
C34 C11 C12 C7 179.7(4) . . . . ?
C34 C35 C36 C37 -178.4(5) . . . . ?
C34 C35 C40 C39 178.2(5) . . . . ?
C34 C41 C42 C43 -178.3(5) . . . . ?
C34 C41 C46 C45 179.0(5) . . . . ?
C35 C34 C41 C42 -3.8(7) . . . . ?
C35 C34 C41 C46 176.7(4) . . . . ?
C35 C36 C37 C38 -0.1(8) . . . . ?
C36 C35 C40 C39 0.0(7) . . . . ?
C36 C37 C38 C39 0.6(8) . . . . ?
C37 C38 C39 C40 -0.9(8) . . . . ?
C38 C39 C40 C35 0.5(8) . . . . ?
C40 C35 C36 C37 -0.2(8) . . . . ?
C41 C34 C35 C36 78.7(6) . . . . ?
C41 C34 C35 C40 -99.4(5) . . . . ?
C41 C42 C43 C44 -0.2(9) . . . . ?
C42 C41 C46 C45 -0.5(8) . . . . ?
C42 C43 C44 C45 -1.4(9) . . . . ?
C43 C44 C45 C46 2.1(10) . . . . ?
C44 C45 C46 C41 -1.2(9) . . . . ?
C46 C41 C42 C43 1.2(8) . . . . ?
C47 N2 C58 C53 -4.6(5) . . . . ?
C47 N2 C58 C57 172.1(5) . . . . ?
C47 C48 C49 C50 -0.4(7) . . . . ?
C47 C48 C59 C60 -146.8(4) . . . . ?
C47 C48 C59 C66 84.8(5) . . . . ?
C47 C52 C53 C54 -177.6(5) . . . . ?
C47 C52 C53 C58 -0.3(5) . . . . ?
C48 C47 C52 C51 -1.5(7) . . . . ?
C48 C47 C52 C53 173.6(4) . . . . ?
C48 C49 C50 C51 0.3(7) . . . . ?
C48 C49 C50 C72 -177.2(4) . . . . ?
C48 C59 C60 C61 98.2(6) . . . . ?
C48 C59 C60 C65 -84.9(6) . . . . ?
C48 C59 C66 C67 173.6(4) . . . . ?
C48 C59 C66 C71 -8.5(7) . . . . ?
C49 C48 C59 C60 42.5(6) . . . . ?
C49 C48 C59 C66 -85.9(5) . . . . ?
C49 C50 C51 C52 -0.8(7) . . . . ?
C49 C50 C72 C73 53.8(6) . . . . ?
C49 C50 C72 C74 -66.8(6) . . . . ?
C49 C50 C72 C75 173.5(5) . . . . ?
C50 C51 C52 C47 1.4(7) . . . . ?
C50 C51 C52 C53 -172.2(5) . . . . ?
C51 C50 C72 C73 -123.6(5) . . . . ?
C51 C50 C72 C74 115.8(5) . . . . ?
C51 C50 C72 C75 -3.9(7) . . . . ?
C51 C52 C53 C54 -3.2(10) . . . . ?
C51 C52 C53 C58 174.0(5) . . . . ?
C52 C47 C48 C49 0.9(7) . . . . ?
C52 C47 C48 C59 -170.0(4) . . . . ?
C52 C53 C54 C55 175.7(5) . . . . ?
C52 C53 C58 N2 3.1(5) . . . . ?
C52 C53 C58 C57 -173.9(4) . . . . ?
C53 C54 C55 C56 -1.0(8) . . . . ?
C53 C54 C55 C76 -179.1(6) . . . . ?
C53 C54 C55 C76A 173.8(8) . . . . ?
C54 C53 C58 N2 -179.3(4) . . . . ?
C54 C53 C58 C57 3.8(7) . . . . ?
C54 C55 C56 C57 0.8(8) . . . . ?
C54 C55 C76 C77 16.6(11) . . . . ?
C54 C55 C76 C78 -103.8(8) . . . . ?
C54 C55 C76 C79 138.4(7) . . . . ?
C54 C55 C76A C77A 60.9(14) . . . . ?
C54 C55 C76A C78A -59.1(14) . . . . ?
C54 C55 C76A C79A 177.8(10) . . . . ?
C55 C56 C57 C58 1.7(8) . . . . ?
C55 C56 C57 C80 -177.6(5) . . . . ?
C56 C55 C76 C77 -161.5(8) . . . . ?
C56 C55 C76 C78 78.1(8) . . . . ?
C56 C55 C76 C79 -39.8(9) . . . . ?
C56 C55 C76A C77A -124.6(12) . . . . ?
C56 C55 C76A C78A 115.4(12) . . . . ?
C56 C55 C76A C79A -7.7(14) . . . . ?
C56 C57 C58 N2 179.7(5) . . . . ?
C56 C57 C58 C53 -3.9(7) . . . . ?
C56 C57 C80 C81 25.1(7) . . . . ?
C56 C57 C80 C87 -105.0(6) . . . . ?
C57 C80 C81 C82 64.6(7) . . . . ?
C57 C80 C81 C86 -117.1(6) . . . . ?
C57 C80 C87 C88 -153.3(5) . . . . ?
C57 C80 C87 C92 35.5(6) . . . . ?
C58 N2 C47 C48 -171.4(5) . . . . ?
C58 N2 C47 C52 4.3(5) . . . . ?
C58 C53 C54 C55 -1.2(8) . . . . ?
C58 C57 C80 C81 -154.2(5) . . . . ?
C58 C57 C80 C87 75.8(6) . . . . ?
C59 C48 C49 C50 170.7(4) . . . . ?
C59 C60 C61 C62 177.7(5) . . . . ?
C59 C60 C65 C64 -179.1(6) . . . . ?
C59 C66 C67 C68 177.9(5) . . . . ?
C59 C66 C71 C70 -176.7(5) . . . . ?
C60 C59 C66 C67 44.0(6) . . . . ?
C60 C59 C66 C71 -138.2(5) . . . . ?
C60 C61 C62 C63 0.4(10) . . . . ?
C61 C60 C65 C64 -2.1(10) . . . . ?
C61 C62 C63 C64 -0.1(12) . . . . ?
C62 C63 C64 C65 -1.2(13) . . . . ?
C63 C64 C65 C60 2.3(12) . . . . ?
C65 C60 C61 C62 0.7(9) . . . . ?
C66 C59 C60 C61 -133.6(5) . . . . ?
C66 C59 C60 C65 43.4(7) . . . . ?
C66 C67 C68 C69 0.3(9) . . . . ?
C67 C66 C71 C70 1.2(8) . . . . ?
C67 C68 C69 C70 -1.5(10) . . . . ?
C68 C69 C70 C71 2.6(10) . . . . ?
C69 C70 C71 C66 -2.5(10) . . . . ?
C71 C66 C67 C68 -0.1(8) . . . . ?
C72 C50 C51 C52 176.6(4) . . . . ?
C80 C57 C58 N2 -1.0(8) . . . . ?
C80 C57 C58 C53 175.4(4) . . . . ?
C80 C81 C82 C83 175.8(6) . . . . ?
C80 C81 C86 C85 -178.0(5) . . . . ?
C80 C87 C88 C89 -171.7(5) . . . . ?
C80 C87 C92 C91 171.4(5) . . . . ?
C81 C80 C87 C88 75.5(6) . . . . ?
C81 C80 C87 C92 -95.8(6) . . . . ?
C81 C82 C83 C84 4.4(12) . . . . ?
C82 C81 C86 C85 0.2(8) . . . . ?
C82 C83 C84 C85 -3.6(12) . . . . ?
C83 C84 C85 C86 1.0(10) . . . . ?
C84 C85 C86 C81 0.5(9) . . . . ?
C86 C81 C82 C83 -2.6(9) . . . . ?
C87 C80 C81 C82 -165.8(5) . . . . ?
C87 C80 C81 C86 12.5(7) . . . . ?
C87 C88 C89 C90 0.4(8) . . . . ?
C88 C87 C92 C91 0.1(8) . . . . ?
C88 C89 C90 C91 -0.4(8) . . . . ?
C89 C90 C91 C92 0.3(9) . . . . ?
C90 C91 C92 C87 -0.2(9) . . . . ?
C92 C87 C88 C89 -0.2(8) . . . . ?
C26 C4 C5 C6 176.4(6) . . . . ?
C76 C55 C56 C57 179.1(6) . . . . ?
C26A C4 C5 C6 -173.5(12) . . . . ?
C76A C55 C56 C57 -173.7(8) . . . . ?
