#------------------------------------------------------------------------------
#$Date: 2022-08-20 00:58:57 +0300 (Sat, 20 Aug 2022) $
#$Revision: 277325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130581.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_7130581
loop_
_publ_author_name
'Volk, Julia'
'Heinz, Myron'
'Leibold, Michael'
'Bruhn, Clemens'
'Bens, Tobias'
'Sarkar, Biprajit'
'Holthausen, Max C.'
'Siemeling, Ulrich'
_publ_section_title
;
 A crystalline cyclic (alkyl)(amino)carbene with a
 1,1‘-ferrocenylene backbone
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03871D
_journal_year                    2022
_chemical_formula_moiety         'C33 H29 Fe N'
_chemical_formula_sum            'C33 H29 Fe N'
_chemical_formula_weight         495.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.528(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   24.8763(7)
_cell_length_b                   11.9118(2)
_cell_length_c                   24.1323(7)
_cell_measurement_reflns_used    53248
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.81
_cell_measurement_theta_min      4.00
_cell_volume                     7144.0(3)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
 1492 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50485
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.673
_diffrn_reflns_theta_min         3.557
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Genix Cu 3D HF'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.234
_exptl_absorpt_correction_T_max  0.6929
_exptl_absorpt_correction_T_min  0.0852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         13668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²+5.0515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11715
_reflns_number_total             13668
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03871d2.cif
_cod_data_source_block           sv1216
_cod_database_code               7130581
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.711
_shelx_estimated_absorpt_t_min   0.192
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C34(H34), C67(H67)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C52(H52A,H52B), C85(H85A,H85B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48), C50(H50), C56(H56),
  C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64),
 C65(H65), C66(H66), C70(H70), C71(H71), C72(H72), C73(H73), C75(H75), C76(H76),
  C77(H77), C78(H78), C81(H81), C83(H83), C89(H89), C90(H90), C91(H91),
 C92(H92), C93(H93), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '40.0 mm'
_stoe_detector_pixelsize_x       '0.172 mm'
_stoe_detector_pixelsize_y       '0.172 mm'
_stoe_detector_size_x            '7.0 cm'
_stoe_detector_size_y            '8.4 cm'
_stoe_evaluation_integration_a   6.0
_stoe_evaluation_integration_b   0.0
_stoe_evaluation_integration_ems 0.010
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max -
_stoe_evaluation_lana_bos_l_odd_max -
_stoe_evaluation_lana_completeness 97.9
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 143.4
_stoe_evaluation_lana_max_2theta_desired 143.4
_stoe_evaluation_lana_mean_redundancy 3.7
_stoe_evaluation_lana_number_refls_after_or 50163
_stoe_evaluation_lana_number_refls_outliers 0
_stoe_evaluation_lana_number_refls_total 63541
_stoe_evaluation_lana_number_refls_unique 13670
_stoe_evaluation_lana_number_refls_written 50163
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          11.9   27.5   43.1   58.7   74.3   89.9  105.5  121.1  136.7
#----------------------------------------------------------------------------
<Resolution>    2.42   3.10   0.00   0.00   1.62   0.00   0.00   1.89   5.16
N(total)         182   1097   2989   6724  14626  14240  10333   9581   3769
<Redundancy>     1.9    2.5    3.2    3.6    5.2    4.6    2.9    2.6    1.7
Complet. [%%]       -      -      -      -      -      -      -      -      -
<I/sigma>    16967.522334.728036.428345.822038.013654.1 8144.5 7818.5 2033.5
R(int)         0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     sv1216
_stoe_measurement_max_exposure_per_frame '60.0 s'
_stoe_measurement_mean_exposure_per_frame '60.0 s'
_stoe_measurement_min_exposure_per_frame '60.0 s'
_stoe_measurement_total_exposure_time '24.9 h'
_stoe_measurement_total_frame_number 1492
_stoe_measurement_total_run_number 28
_stoe_measurement_tube_power     '30.0 W'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.52828(2) 0.00326(2) 0.89027(2) 0.01073(7) Uani 1 1 d . . . . .
N1 N 0.42811(6) 0.04544(12) 0.81938(6) 0.0130(3) Uani 1 1 d . . . . .
C1 C 0.44398(7) 0.16661(14) 0.81867(7) 0.0127(4) Uani 1 1 d . . . . .
H1 H 0.4764 0.1722 0.7971 0.015 Uiso 1 1 calc R U . . .
C2 C 0.45782(7) 0.22026(14) 0.87698(7) 0.0113(3) Uani 1 1 d . . . . .
C3 C 0.50957(7) 0.16680(14) 0.90147(7) 0.0120(3) Uani 1 1 d . . . . .
C4 C 0.51705(7) 0.11122(14) 0.95417(7) 0.0127(3) Uani 1 1 d . . . . .
H4 H 0.4913 0.1052 0.9808 0.015 Uiso 1 1 calc R U . . .
C5 C 0.57021(7) 0.06684(15) 0.95902(8) 0.0152(4) Uani 1 1 d . . . . .
H5 H 0.5849 0.0267 0.9891 0.018 Uiso 1 1 calc R U . . .
C6 C 0.59669(7) 0.09448(15) 0.91019(8) 0.0156(4) Uani 1 1 d . . . . .
H6 H 0.6320 0.0763 0.9027 0.019 Uiso 1 1 calc R U . . .
C7 C 0.55998(7) 0.15495(15) 0.87437(8) 0.0137(4) Uani 1 1 d . . . . .
H7 H 0.5672 0.1823 0.8394 0.016 Uiso 1 1 calc R U . . .
C8 C 0.46640(7) -0.03562(15) 0.83830(7) 0.0134(4) Uani 1 1 d . . . . .
C9 C 0.51587(7) -0.06570(15) 0.81345(8) 0.0145(4) Uani 1 1 d . . . . .
H9 H 0.5281 -0.0385 0.7801 0.017 Uiso 1 1 calc R U . . .
C10 C 0.54278(7) -0.14490(15) 0.84921(8) 0.0161(4) Uani 1 1 d . . . . .
H10 H 0.5760 -0.1778 0.8435 0.019 Uiso 1 1 calc R U . . .
C11 C 0.51015(8) -0.16494(15) 0.89523(8) 0.0165(4) Uani 1 1 d . . . . .
H11 H 0.5184 -0.2130 0.9248 0.020 Uiso 1 1 calc R U . . .
C12 C 0.46293(7) -0.09902(15) 0.88826(7) 0.0140(4) Uani 1 1 d . . . . .
H12 H 0.4346 -0.0973 0.9121 0.017 Uiso 1 1 calc R U . . .
C13 C 0.39390(7) 0.02443(15) 0.77196(7) 0.0128(3) Uani 1 1 d . . . . .
C14 C 0.37507(7) 0.12585(15) 0.74978(8) 0.0139(4) Uani 1 1 d . . . . .
C15 C 0.33963(8) 0.12902(16) 0.70407(8) 0.0178(4) Uani 1 1 d . . . . .
H15 H 0.3275 0.1976 0.6900 0.021 Uiso 1 1 calc R U . . .
C16 C 0.32206(8) 0.02920(17) 0.67915(8) 0.0209(4) Uani 1 1 d . . . . .
C17 C 0.34117(8) -0.07152(16) 0.70198(8) 0.0185(4) Uani 1 1 d . . . . .
H17 H 0.3295 -0.1382 0.6854 0.022 Uiso 1 1 calc R U . . .
C18 C 0.37698(7) -0.07803(15) 0.74856(8) 0.0143(4) Uani 1 1 d . . . . .
C19 C 0.39768(7) 0.22196(15) 0.78391(7) 0.0143(4) Uani 1 1 d . . . . .
H19A H 0.3708 0.2530 0.8075 0.017 Uiso 1 1 calc R U . . .
H19B H 0.4110 0.2810 0.7605 0.017 Uiso 1 1 calc R U . . .
C20 C 0.28341(10) 0.03106(19) 0.62916(10) 0.0321(5) Uani 1 1 d . . . . .
H20A H 0.2528 0.0766 0.6370 0.048 Uiso 1 1 calc R U . . .
H20B H 0.2717 -0.0440 0.6206 0.048 Uiso 1 1 calc R U . . .
H20C H 0.3011 0.0618 0.5980 0.048 Uiso 1 1 calc R U . . .
C21 C 0.39561(8) -0.19207(15) 0.76888(8) 0.0181(4) Uani 1 1 d . . . . .
H21A H 0.4325 -0.2031 0.7600 0.027 Uiso 1 1 calc R U . . .
H21B H 0.3737 -0.2492 0.7512 0.027 Uiso 1 1 calc R U . . .
H21C H 0.3925 -0.1964 0.8083 0.027 Uiso 1 1 calc R U . . .
C22 C 0.41318(7) 0.20875(15) 0.91905(7) 0.0130(4) Uani 1 1 d . . . . .
C23 C 0.36527(7) 0.14901(16) 0.90956(8) 0.0173(4) Uani 1 1 d . . . . .
H23 H 0.3591 0.1114 0.8761 0.021 Uiso 1 1 calc R U . . .
C24 C 0.32658(8) 0.14514(17) 0.94952(9) 0.0225(4) Uani 1 1 d . . . . .
H24 H 0.2946 0.1063 0.9421 0.027 Uiso 1 1 calc R U . . .
C25 C 0.33507(8) 0.19833(18) 0.99995(8) 0.0229(4) Uani 1 1 d . . . . .
H25 H 0.3094 0.1942 1.0268 0.027 Uiso 1 1 calc R U . . .
C26 C 0.38238(8) 0.25801(17) 1.01010(8) 0.0202(4) Uani 1 1 d . . . . .
H26 H 0.3886 0.2939 1.0440 0.024 Uiso 1 1 calc R U . . .
C27 C 0.42050(7) 0.26455(16) 0.96999(8) 0.0158(4) Uani 1 1 d . . . . .
H27 H 0.4515 0.3067 0.9770 0.019 Uiso 1 1 calc R U . . .
C28 C 0.46590(7) 0.34803(15) 0.86564(7) 0.0127(3) Uani 1 1 d . . . . .
C29 C 0.42134(7) 0.41980(15) 0.86398(8) 0.0150(4) Uani 1 1 d . . . . .
H29 H 0.3878 0.3912 0.8722 0.018 Uiso 1 1 calc R U . . .
C30 C 0.42574(8) 0.53254(16) 0.85037(8) 0.0180(4) Uani 1 1 d . . . . .
H30 H 0.3954 0.5781 0.8491 0.022 Uiso 1 1 calc R U . . .
C31 C 0.47565(8) 0.57735(16) 0.83871(8) 0.0178(4) Uani 1 1 d . . . . .
H31 H 0.4788 0.6526 0.8292 0.021 Uiso 1 1 calc R U . . .
C32 C 0.52053(8) 0.50842(16) 0.84145(8) 0.0172(4) Uani 1 1 d . . . . .
H32 H 0.5541 0.5381 0.8345 0.021 Uiso 1 1 calc R U . . .
C33 C 0.51575(7) 0.39507(15) 0.85459(7) 0.0153(4) Uani 1 1 d . . . . .
H33 H 0.5463 0.3499 0.8560 0.018 Uiso 1 1 calc R U . . .
Fe2 Fe 0.14433(2) 0.67480(2) 0.77022(2) 0.01097(7) Uani 1 1 d . . . . .
N2 N 0.24594(6) 0.61753(12) 0.83566(6) 0.0122(3) Uani 1 1 d . . . . .
C34 C 0.22321(7) 0.50185(14) 0.84062(7) 0.0126(4) Uani 1 1 d . . . . .
H34 H 0.1920 0.5078 0.8639 0.015 Uiso 1 1 calc R U . . .
C35 C 0.20312(7) 0.44446(15) 0.78499(7) 0.0122(3) Uani 1 1 d . . . . .
C36 C 0.15264(7) 0.50667(14) 0.76208(7) 0.0120(3) Uani 1 1 d . . . . .
C37 C 0.14589(7) 0.55884(15) 0.70830(7) 0.0125(3) Uani 1 1 d . . . . .
H37 H 0.1703 0.5552 0.6803 0.015 Uiso 1 1 calc R U . . .
C38 C 0.09583(7) 0.61686(15) 0.70495(8) 0.0152(4) Uani 1 1 d . . . . .
H38 H 0.0822 0.6577 0.6746 0.018 Uiso 1 1 calc R U . . .
C39 C 0.07036(7) 0.60166(15) 0.75584(8) 0.0157(4) Uani 1 1 d . . . . .
H39 H 0.0370 0.6303 0.7647 0.019 Uiso 1 1 calc R U . . .
C40 C 0.10508(7) 0.53450(15) 0.79120(8) 0.0139(4) Uani 1 1 d . . . . .
H40 H 0.0981 0.5124 0.8271 0.017 Uiso 1 1 calc R U . . .
C41 C 0.20992(7) 0.70477(14) 0.81850(7) 0.0122(3) Uani 1 1 d . . . . .
C42 C 0.21309(7) 0.76754(15) 0.76839(7) 0.0139(4) Uani 1 1 d . . . . .
H42 H 0.2400 0.7617 0.7429 0.017 Uiso 1 1 calc R U . . .
C43 C 0.16796(8) 0.84052(15) 0.76422(8) 0.0165(4) Uani 1 1 d . . . . .
H43 H 0.1602 0.8908 0.7355 0.020 Uiso 1 1 calc R U . . .
C44 C 0.13652(8) 0.82368(15) 0.81165(8) 0.0168(4) Uani 1 1 d . . . . .
H44 H 0.1046 0.8602 0.8190 0.020 Uiso 1 1 calc R U . . .
C45 C 0.16280(7) 0.74102(15) 0.84570(7) 0.0150(4) Uani 1 1 d . . . . .
H45 H 0.1514 0.7151 0.8796 0.018 Uiso 1 1 calc R U . . .
C46 C 0.28150(7) 0.63486(15) 0.88249(7) 0.0128(3) Uani 1 1 d . . . . .
C47 C 0.29419(7) 0.53229(15) 0.90790(7) 0.0133(4) Uani 1 1 d . . . . .
C48 C 0.32963(7) 0.52582(16) 0.95353(8) 0.0152(4) Uani 1 1 d . . . . .
H48 H 0.3371 0.4569 0.9702 0.018 Uiso 1 1 calc R U . . .
C49 C 0.35416(7) 0.62328(17) 0.97440(8) 0.0175(4) Uani 1 1 d . . . . .
C50 C 0.34164(7) 0.72446(16) 0.94821(8) 0.0162(4) Uani 1 1 d . . . . .
H50 H 0.3581 0.7893 0.9621 0.019 Uiso 1 1 calc R U . . .
C51 C 0.30544(7) 0.73454(15) 0.90195(7) 0.0141(4) Uani 1 1 d . . . . .
C52 C 0.26732(7) 0.43920(15) 0.87487(7) 0.0140(4) Uani 1 1 d . . . . .
H52A H 0.2520 0.3837 0.8990 0.017 Uiso 1 1 calc R U . . .
H52B H 0.2924 0.4026 0.8511 0.017 Uiso 1 1 calc R U . . .
C53 C 0.39355(9) 0.61770(18) 1.02380(9) 0.0262(5) Uani 1 1 d . . . . .
H53A H 0.4132 0.6870 1.0269 0.039 Uiso 1 1 calc R U . . .
H53B H 0.4182 0.5569 1.0190 0.039 Uiso 1 1 calc R U . . .
H53C H 0.3743 0.6057 1.0569 0.039 Uiso 1 1 calc R U . . .
C54 C 0.29599(8) 0.84844(16) 0.87578(8) 0.0179(4) Uani 1 1 d . . . . .
H54A H 0.3024 0.8443 0.8369 0.027 Uiso 1 1 calc R U . . .
H54B H 0.3201 0.9021 0.8932 0.027 Uiso 1 1 calc R U . . .
H54C H 0.2595 0.8712 0.8806 0.027 Uiso 1 1 calc R U . . .
C55 C 0.24387(7) 0.44017(15) 0.73904(7) 0.0125(3) Uani 1 1 d . . . . .
C56 C 0.22910(7) 0.37666(15) 0.69188(8) 0.0151(4) Uani 1 1 d . . . . .
H56 H 0.1956 0.3417 0.6898 0.018 Uiso 1 1 calc R U . . .
C57 C 0.26298(7) 0.36469(16) 0.64836(8) 0.0166(4) Uani 1 1 d . . . . .
H57 H 0.2520 0.3229 0.6173 0.020 Uiso 1 1 calc R U . . .
C58 C 0.31331(7) 0.41508(16) 0.65099(8) 0.0169(4) Uani 1 1 d . . . . .
H58 H 0.3363 0.4070 0.6219 0.020 Uiso 1 1 calc R U . . .
C59 C 0.32890(7) 0.47759(16) 0.69735(8) 0.0181(4) Uani 1 1 d . . . . .
H59 H 0.3627 0.5112 0.6994 0.022 Uiso 1 1 calc R U . . .
C60 C 0.29462(7) 0.49080(15) 0.74104(8) 0.0150(4) Uani 1 1 d . . . . .
H60 H 0.3056 0.5336 0.7717 0.018 Uiso 1 1 calc R U . . .
C61 C 0.19152(7) 0.32106(15) 0.80189(7) 0.0127(4) Uani 1 1 d . . . . .
C62 C 0.14331(8) 0.28868(16) 0.82459(8) 0.0198(4) Uani 1 1 d . . . . .
H62 H 0.1156 0.3407 0.8272 0.024 Uiso 1 1 calc R U . . .
C63 C 0.13613(9) 0.17933(18) 0.84336(9) 0.0274(5) Uani 1 1 d . . . . .
H63 H 0.1036 0.1593 0.8582 0.033 Uiso 1 1 calc R U . . .
C64 C 0.17640(9) 0.10028(16) 0.84031(9) 0.0231(4) Uani 1 1 d . . . . .
H64 H 0.1714 0.0278 0.8535 0.028 Uiso 1 1 calc R U . . .
C65 C 0.22432(8) 0.13042(17) 0.81734(8) 0.0222(4) Uani 1 1 d . . . . .
H65 H 0.2517 0.0778 0.8147 0.027 Uiso 1 1 calc R U . . .
C66 C 0.23157(8) 0.23916(16) 0.79824(8) 0.0176(4) Uani 1 1 d . . . . .
H66 H 0.2639 0.2580 0.7826 0.021 Uiso 1 1 calc R U . . .
Fe3 Fe 0.19261(2) 0.66518(2) 0.55383(2) 0.01192(7) Uani 1 1 d . . . . .
N3 N 0.09239(6) 0.71890(12) 0.48628(6) 0.0139(3) Uani 1 1 d . . . . .
C67 C 0.11119(7) 0.83741(14) 0.48555(7) 0.0125(4) Uani 1 1 d . . . . .
H67 H 0.1431 0.8393 0.4631 0.015 Uiso 1 1 calc R U . . .
C68 C 0.12818(7) 0.88931(14) 0.54342(7) 0.0113(3) Uani 1 1 d . . . . .
C69 C 0.18016(7) 0.83084(15) 0.56526(7) 0.0126(4) Uani 1 1 d . . . . .
C70 C 0.18880(7) 0.77548(15) 0.61784(7) 0.0136(4) Uani 1 1 d . . . . .
H70 H 0.1647 0.7744 0.6462 0.016 Uiso 1 1 calc R U . . .
C71 C 0.24020(7) 0.72257(16) 0.61939(8) 0.0162(4) Uani 1 1 d . . . . .
H71 H 0.2551 0.6804 0.6486 0.019 Uiso 1 1 calc R U . . .
C72 C 0.26474(7) 0.74526(16) 0.56861(8) 0.0169(4) Uani 1 1 d . . . . .
H72 H 0.2986 0.7213 0.5589 0.020 Uiso 1 1 calc R U . . .
C73 C 0.22813(7) 0.81146(15) 0.53505(8) 0.0150(4) Uani 1 1 d . . . . .
H73 H 0.2342 0.8377 0.4996 0.018 Uiso 1 1 calc R U . . .
C74 C 0.12872(7) 0.63276(15) 0.50385(7) 0.0144(4) Uani 1 1 d . . . . .
C75 C 0.17668(8) 0.59797(16) 0.47786(8) 0.0172(4) Uani 1 1 d . . . . .
H75 H 0.1887 0.6238 0.4442 0.021 Uiso 1 1 calc R U . . .
C76 C 0.20260(8) 0.51667(16) 0.51299(8) 0.0200(4) Uani 1 1 d . . . . .
H76 H 0.2350 0.4810 0.5067 0.024 Uiso 1 1 calc R U . . .
C77 C 0.17019(8) 0.49937(16) 0.55951(8) 0.0196(4) Uani 1 1 d . . . . .
H77 H 0.1777 0.4498 0.5886 0.024 Uiso 1 1 calc R U . . .
C78 C 0.12468(8) 0.57042(15) 0.55396(8) 0.0164(4) Uani 1 1 d . . . . .
H78 H 0.0971 0.5756 0.5786 0.020 Uiso 1 1 calc R U . . .
C79 C 0.05477(7) 0.70212(15) 0.44136(7) 0.0131(4) Uani 1 1 d . . . . .
C80 C 0.03842(7) 0.80573(15) 0.41924(7) 0.0137(4) Uani 1 1 d . . . . .
C81 C 0.00019(7) 0.81257(16) 0.37622(8) 0.0160(4) Uani 1 1 d . . . . .
H81 H -0.0101 0.8822 0.3619 0.019 Uiso 1 1 calc R U . . .
C82 C -0.02304(7) 0.71460(17) 0.35430(8) 0.0175(4) Uani 1 1 d . . . . .
C83 C -0.00623(7) 0.61222(16) 0.37679(8) 0.0172(4) Uani 1 1 d . . . . .
H83 H -0.0215 0.5470 0.3619 0.021 Uiso 1 1 calc R U . . .
C84 C 0.03241(7) 0.60167(16) 0.42066(8) 0.0155(4) Uani 1 1 d . . . . .
C85 C 0.06575(7) 0.89879(15) 0.45197(8) 0.0152(4) Uani 1 1 d . . . . .
H85A H 0.0410 0.9348 0.4763 0.018 Uiso 1 1 calc R U . . .
H85B H 0.0803 0.9548 0.4276 0.018 Uiso 1 1 calc R U . . .
C86 C -0.06644(8) 0.72106(18) 0.30843(9) 0.0249(4) Uani 1 1 d . . . . .
H86A H -0.0768 0.6465 0.2972 0.037 Uiso 1 1 calc R U . . .
H86B H -0.0529 0.7608 0.2774 0.037 Uiso 1 1 calc R U . . .
H86C H -0.0971 0.7599 0.3217 0.037 Uiso 1 1 calc R U . . .
C87 C 0.04720(8) 0.48648(16) 0.44245(9) 0.0205(4) Uani 1 1 d . . . . .
H87A H 0.0428 0.4842 0.4818 0.031 Uiso 1 1 calc R U . . .
H87B H 0.0840 0.4705 0.4349 0.031 Uiso 1 1 calc R U . . .
H87C H 0.0242 0.4314 0.4246 0.031 Uiso 1 1 calc R U . . .
C88 C 0.13742(7) 1.01562(15) 0.53110(7) 0.0127(3) Uani 1 1 d . . . . .
C89 C 0.18561(7) 1.05706(16) 0.51139(8) 0.0172(4) Uani 1 1 d . . . . .
H89 H 0.2150 1.0092 0.5089 0.021 Uiso 1 1 calc R U . . .
C90 C 0.19030(8) 1.16860(16) 0.49548(8) 0.0213(4) Uani 1 1 d . . . . .
H90 H 0.2227 1.1944 0.4825 0.026 Uiso 1 1 calc R U . . .
C91 C 0.14722(8) 1.24212(16) 0.49871(8) 0.0217(4) Uani 1 1 d . . . . .
H91 H 0.1503 1.3162 0.4871 0.026 Uiso 1 1 calc R U . . .
C92 C 0.09950(8) 1.20348(16) 0.51957(8) 0.0199(4) Uani 1 1 d . . . . .
H92 H 0.0706 1.2523 0.5229 0.024 Uiso 1 1 calc R U . . .
C93 C 0.09476(7) 1.09210(15) 0.53551(8) 0.0157(4) Uani 1 1 d . . . . .
H93 H 0.0626 1.0674 0.5495 0.019 Uiso 1 1 calc R U . . .
C94 C 0.08512(7) 0.88002(15) 0.58734(7) 0.0132(4) Uani 1 1 d . . . . .
C95 C 0.03590(8) 0.82525(16) 0.57941(8) 0.0188(4) Uani 1 1 d . . . . .
H95 H 0.0276 0.7897 0.5458 0.023 Uiso 1 1 calc R U . . .
C96 C -0.00099(8) 0.82305(17) 0.62113(9) 0.0245(5) Uani 1 1 d . . . . .
H96 H -0.0340 0.7875 0.6148 0.029 Uiso 1 1 calc R U . . .
C97 C 0.01089(8) 0.87317(18) 0.67186(9) 0.0248(5) Uani 1 1 d . . . . .
H97 H -0.0134 0.8694 0.7000 0.030 Uiso 1 1 calc R U . . .
C98 C 0.05938(8) 0.92908(17) 0.68031(8) 0.0210(4) Uani 1 1 d . . . . .
H98 H 0.0676 0.9636 0.7142 0.025 Uiso 1 1 calc R U . . .
C99 C 0.09565(8) 0.93358(16) 0.63827(8) 0.0164(4) Uani 1 1 d . . . . .
H99 H 0.1277 0.9731 0.6441 0.020 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 1 0.0460
2 0 -1 0.0500
1 0 2 0.0400
-1 0 -2 0.0330
-5 -3 2 0.2050
3 10 0 0.2710
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
C3 Fe1 C4 41.50(7) . . ?
C3 Fe1 C5 69.54(7) . . ?
C3 Fe1 C6 69.71(7) . . ?
C3 Fe1 C9 118.87(7) . . ?
C3 Fe1 C10 159.00(8) . . ?
C3 Fe1 C11 151.27(8) . . ?
C3 Fe1 C12 113.09(7) . . ?
C4 Fe1 C5 40.63(7) . . ?
C4 Fe1 C6 68.24(7) . . ?
C4 Fe1 C9 157.31(7) . . ?
C4 Fe1 C10 159.44(8) . . ?
C4 Fe1 C11 122.20(8) . . ?
C6 Fe1 C5 40.11(7) . . ?
C6 Fe1 C10 113.80(7) . . ?
C6 Fe1 C11 132.95(8) . . ?
C7 Fe1 C3 41.97(7) . . ?
C7 Fe1 C4 69.26(7) . . ?
C7 Fe1 C5 68.65(7) . . ?
C7 Fe1 C6 40.94(7) . . ?
C7 Fe1 C9 103.48(7) . . ?
C7 Fe1 C10 126.68(8) . . ?
C7 Fe1 C11 166.53(8) . . ?
C7 Fe1 C12 148.56(7) . . ?
C8 Fe1 C3 97.57(7) . . ?
C8 Fe1 C4 119.63(7) . . ?
C8 Fe1 C5 159.74(7) . . ?
C8 Fe1 C6 151.15(8) . . ?
C8 Fe1 C7 112.69(7) . . ?
C8 Fe1 C9 41.73(7) . . ?
C8 Fe1 C10 69.29(7) . . ?
C8 Fe1 C11 69.26(7) . . ?
C8 Fe1 C12 41.55(7) . . ?
C9 Fe1 C5 158.36(7) . . ?
C9 Fe1 C6 121.05(7) . . ?
C9 Fe1 C10 40.67(7) . . ?
C9 Fe1 C11 68.65(7) . . ?
C10 Fe1 C5 127.36(7) . . ?
C11 Fe1 C5 114.49(7) . . ?
C11 Fe1 C10 40.43(8) . . ?
C12 Fe1 C4 105.10(7) . . ?
C12 Fe1 C5 127.95(7) . . ?
C12 Fe1 C6 167.23(7) . . ?
C12 Fe1 C9 69.37(7) . . ?
C12 Fe1 C10 68.42(7) . . ?
C12 Fe1 C11 40.54(7) . . ?
C8 N1 C1 119.11(14) . . ?
C13 N1 C1 108.08(14) . . ?
C13 N1 C8 120.70(15) . . ?
N1 C1 H1 107.1 . . ?
N1 C1 C2 115.46(14) . . ?
N1 C1 C19 103.14(14) . . ?
C2 C1 H1 107.1 . . ?
C19 C1 H1 107.1 . . ?
C19 C1 C2 116.25(14) . . ?
C3 C2 C1 108.91(14) . . ?
C3 C2 C22 109.04(14) . . ?
C3 C2 C28 111.13(14) . . ?
C22 C2 C1 114.70(14) . . ?
C22 C2 C28 107.70(14) . . ?
C28 C2 C1 105.33(14) . . ?
C2 C3 Fe1 122.89(12) . . ?
C4 C3 Fe1 69.73(10) . . ?
C4 C3 C2 127.32(15) . . ?
C4 C3 C7 105.90(15) . . ?
C7 C3 Fe1 68.69(10) . . ?
C7 C3 C2 126.65(16) . . ?
Fe1 C4 H4 126.6 . . ?
C3 C4 Fe1 68.77(10) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 Fe1 70.73(10) . . ?
C5 C4 C3 109.08(16) . . ?
C5 C4 H4 125.5 . . ?
Fe1 C5 H5 127.3 . . ?
C4 C5 Fe1 68.64(10) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 Fe1 69.70(10) . . ?
C6 C5 C4 108.06(16) . . ?
C6 C5 H5 126.0 . . ?
Fe1 C6 H6 127.6 . . ?
C5 C6 Fe1 70.18(10) . . ?
C5 C6 H6 125.9 . . ?
C5 C6 C7 108.29(16) . . ?
C7 C6 Fe1 67.91(10) . . ?
C7 C6 H6 125.9 . . ?
Fe1 C7 H7 125.4 . . ?
C3 C7 Fe1 69.34(10) . . ?
C3 C7 H7 125.7 . . ?
C6 C7 Fe1 71.15(10) . . ?
C6 C7 C3 108.67(16) . . ?
C6 C7 H7 125.7 . . ?
N1 C8 Fe1 122.19(12) . . ?
N1 C8 C9 127.64(16) . . ?
N1 C8 C12 124.55(16) . . ?
C9 C8 Fe1 70.70(10) . . ?
C12 C8 Fe1 70.49(10) . . ?
C12 C8 C9 107.76(16) . . ?
Fe1 C9 H9 127.1 . . ?
C8 C9 Fe1 67.57(10) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 Fe1 70.60(10) . . ?
C10 C9 C8 107.46(16) . . ?
C10 C9 H9 126.3 . . ?
Fe1 C10 H10 127.4 . . ?
C9 C10 Fe1 68.73(10) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 Fe1 69.59(10) . . ?
C11 C10 C9 108.32(16) . . ?
C11 C10 H10 125.8 . . ?
Fe1 C11 H11 127.0 . . ?
C10 C11 Fe1 69.97(10) . . ?
C10 C11 H11 125.9 . . ?
C12 C11 Fe1 68.67(10) . . ?
C12 C11 C10 108.22(16) . . ?
C12 C11 H11 125.9 . . ?
Fe1 C12 H12 126.9 . . ?
C8 C12 Fe1 67.96(10) . . ?
C8 C12 H12 125.9 . . ?
C11 C12 Fe1 70.79(10) . . ?
C11 C12 C8 108.21(16) . . ?
C11 C12 H12 125.9 . . ?
C14 C13 N1 109.67(15) . . ?
C14 C13 C18 120.66(16) . . ?
C18 C13 N1 129.62(16) . . ?
C13 C14 C19 109.74(15) . . ?
C15 C14 C13 121.47(17) . . ?
C15 C14 C19 128.76(17) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.87(17) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 117.92(17) . . ?
C15 C16 C20 120.60(18) . . ?
C17 C16 C20 121.48(18) . . ?
C16 C17 H17 118.1 . . ?
C16 C17 C18 123.80(18) . . ?
C18 C17 H17 118.1 . . ?
C13 C18 C17 116.28(16) . . ?
C13 C18 C21 124.76(16) . . ?
C17 C18 C21 118.95(16) . . ?
C1 C19 H19A 111.2 . . ?
C1 C19 H19B 111.2 . . ?
C14 C19 C1 102.98(14) . . ?
C14 C19 H19A 111.2 . . ?
C14 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C2 124.77(16) . . ?
C23 C22 C27 117.50(16) . . ?
C27 C22 C2 117.72(16) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.89(18) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.78(19) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.11(18) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.43(19) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.25(18) . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C2 119.53(16) . . ?
C33 C28 C2 123.14(16) . . ?
C33 C28 C29 117.27(16) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.83(17) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.96(17) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.17(17) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.58(18) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.4 . . ?
C32 C33 C28 121.16(17) . . ?
C32 C33 H33 119.4 . . ?
C36 Fe2 C37 41.61(7) . . ?
C36 Fe2 C38 69.71(7) . . ?
C36 Fe2 C39 70.01(7) . . ?
C36 Fe2 C42 116.41(7) . . ?
C36 Fe2 C43 155.22(7) . . ?
C36 Fe2 C44 156.35(7) . . ?
C37 Fe2 C38 40.66(7) . . ?
C37 Fe2 C39 68.53(7) . . ?
C37 Fe2 C42 107.97(7) . . ?
C37 Fe2 C43 125.58(7) . . ?
C37 Fe2 C44 161.85(7) . . ?
C38 Fe2 C43 115.16(7) . . ?
C39 Fe2 C38 40.34(7) . . ?
C39 Fe2 C43 130.51(8) . . ?
C40 Fe2 C36 41.84(7) . . ?
C40 Fe2 C37 69.29(7) . . ?
C40 Fe2 C38 68.89(7) . . ?
C40 Fe2 C39 41.25(7) . . ?
C40 Fe2 C42 150.79(7) . . ?
C40 Fe2 C43 162.55(7) . . ?
C40 Fe2 C44 122.60(8) . . ?
C40 Fe2 C45 101.02(7) . . ?
C41 Fe2 C36 98.59(7) . . ?
C41 Fe2 C37 120.55(7) . . ?
C41 Fe2 C38 160.51(7) . . ?
C41 Fe2 C39 151.55(7) . . ?
C41 Fe2 C40 113.28(7) . . ?
C41 Fe2 C42 41.42(7) . . ?
C41 Fe2 C43 69.03(7) . . ?
C41 Fe2 C44 69.69(7) . . ?
C41 Fe2 C45 41.89(7) . . ?
C42 Fe2 C38 128.95(7) . . ?
C42 Fe2 C39 166.84(7) . . ?
C42 Fe2 C43 40.47(7) . . ?
C42 Fe2 C44 68.85(7) . . ?
C44 Fe2 C38 126.72(7) . . ?
C44 Fe2 C39 110.27(8) . . ?
C44 Fe2 C43 40.61(8) . . ?
C45 Fe2 C36 117.00(7) . . ?
C45 Fe2 C37 156.33(7) . . ?
C45 Fe2 C38 157.32(8) . . ?
C45 Fe2 C39 119.02(7) . . ?
C45 Fe2 C42 69.52(7) . . ?
C45 Fe2 C43 68.65(7) . . ?
C45 Fe2 C44 40.93(7) . . ?
C41 N2 C34 117.45(14) . . ?
C46 N2 C34 107.14(14) . . ?
C46 N2 C41 119.23(14) . . ?
N2 C34 H34 106.9 . . ?
N2 C34 C35 116.11(14) . . ?
N2 C34 C52 103.10(14) . . ?
C35 C34 H34 106.9 . . ?
C52 C34 H34 106.9 . . ?
C52 C34 C35 116.19(14) . . ?
C36 C35 C34 108.75(14) . . ?
C36 C35 C61 113.02(14) . . ?
C55 C35 C34 115.92(14) . . ?
C55 C35 C36 108.10(14) . . ?
C55 C35 C61 107.08(14) . . ?
C61 C35 C34 104.07(13) . . ?
C35 C36 Fe2 121.78(12) . . ?
C37 C36 Fe2 69.67(10) . . ?
C37 C36 C35 126.24(15) . . ?
C40 C36 Fe2 68.62(10) . . ?
C40 C36 C35 127.58(16) . . ?
C40 C36 C37 105.92(15) . . ?
Fe2 C37 H37 126.8 . . ?
C36 C37 Fe2 68.72(10) . . ?
C36 C37 H37 125.5 . . ?
C38 C37 Fe2 70.57(10) . . ?
C38 C37 C36 109.09(15) . . ?
C38 C37 H37 125.5 . . ?
Fe2 C38 H38 127.4 . . ?
C37 C38 Fe2 68.77(10) . . ?
C37 C38 H38 125.9 . . ?
C39 C38 Fe2 69.49(10) . . ?
C39 C38 C37 108.18(16) . . ?
C39 C38 H38 125.9 . . ?
Fe2 C39 H39 127.4 . . ?
C38 C39 Fe2 70.16(10) . . ?
C38 C39 H39 126.1 . . ?
C38 C39 C40 107.86(16) . . ?
C40 C39 Fe2 67.87(10) . . ?
C40 C39 H39 126.1 . . ?
Fe2 C40 H40 125.6 . . ?
C36 C40 Fe2 69.54(10) . . ?
C36 C40 H40 125.5 . . ?
C39 C40 Fe2 70.88(10) . . ?
C39 C40 C36 108.94(16) . . ?
C39 C40 H40 125.5 . . ?
N2 C41 Fe2 121.87(12) . . ?
N2 C41 C42 124.91(16) . . ?
N2 C41 C45 127.14(16) . . ?
C42 C41 Fe2 70.92(10) . . ?
C42 C41 C45 107.86(16) . . ?
C45 C41 Fe2 69.96(10) . . ?
Fe2 C42 H42 127.0 . . ?
C41 C42 Fe2 67.66(10) . . ?
C41 C42 H42 126.0 . . ?
C43 C42 Fe2 70.84(11) . . ?
C43 C42 C41 107.93(16) . . ?
C43 C42 H42 126.0 . . ?
Fe2 C43 H43 128.1 . . ?
C42 C43 Fe2 68.69(10) . . ?
C42 C43 H43 125.8 . . ?
C42 C43 C44 108.44(16) . . ?
C44 C43 Fe2 69.04(10) . . ?
C44 C43 H43 125.8 . . ?
Fe2 C44 H44 126.7 . . ?
C43 C44 Fe2 70.35(10) . . ?
C43 C44 H44 126.1 . . ?
C45 C44 Fe2 68.40(10) . . ?
C45 C44 C43 107.82(16) . . ?
C45 C44 H44 126.1 . . ?
Fe2 C45 H45 126.7 . . ?
C41 C45 Fe2 68.16(10) . . ?
C41 C45 H45 126.0 . . ?
C44 C45 Fe2 70.67(10) . . ?
C44 C45 C41 107.93(16) . . ?
C44 C45 H45 126.0 . . ?
C47 C46 N2 110.07(15) . . ?
C47 C46 C51 120.66(16) . . ?
C51 C46 N2 129.15(16) . . ?
C46 C47 C52 108.99(15) . . ?
C48 C47 C46 121.50(17) . . ?
C48 C47 C52 129.33(17) . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.65(18) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C53 120.42(18) . . ?
C50 C49 C48 118.14(17) . . ?
C50 C49 C53 121.43(18) . . ?
C49 C50 H50 118.1 . . ?
C49 C50 C51 123.85(17) . . ?
C51 C50 H50 118.1 . . ?
C46 C51 C50 116.19(17) . . ?
C46 C51 C54 124.43(16) . . ?
C50 C51 C54 119.36(16) . . ?
C34 C52 H52A 111.3 . . ?
C34 C52 H52B 111.3 . . ?
C47 C52 C34 102.53(14) . . ?
C47 C52 H52A 111.3 . . ?
C47 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C35 116.51(15) . . ?
C60 C55 C35 125.77(16) . . ?
C60 C55 C56 117.69(16) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.70(17) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 119.98(18) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.30(17) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.86(17) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 H60 119.8 . . ?
C59 C60 C55 120.46(17) . . ?
C59 C60 H60 119.8 . . ?
C62 C61 C35 122.47(16) . . ?
C62 C61 C66 117.30(17) . . ?
C66 C61 C35 120.07(16) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.74(18) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.13(19) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 120.5 . . ?
C63 C64 C65 119.00(18) . . ?
C65 C64 H64 120.5 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.10(19) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 119.1 . . ?
C65 C66 C61 121.71(18) . . ?
C65 C66 H66 119.1 . . ?
C69 Fe3 C70 41.56(7) . . ?
C69 Fe3 C71 69.85(7) . . ?
C69 Fe3 C72 70.09(7) . . ?
C69 Fe3 C75 119.05(8) . . ?
C69 Fe3 C76 159.08(8) . . ?
C69 Fe3 C77 152.30(8) . . ?
C69 Fe3 C78 114.22(7) . . ?
C70 Fe3 C71 40.82(7) . . ?
C70 Fe3 C72 68.70(7) . . ?
C70 Fe3 C76 159.32(8) . . ?
C70 Fe3 C77 123.20(8) . . ?
C71 Fe3 C77 114.66(8) . . ?
C72 Fe3 C71 40.49(7) . . ?
C72 Fe3 C77 132.27(8) . . ?
C73 Fe3 C69 41.97(7) . . ?
C73 Fe3 C70 69.36(7) . . ?
C73 Fe3 C71 68.97(7) . . ?
C73 Fe3 C72 41.16(7) . . ?
C73 Fe3 C75 102.05(8) . . ?
C73 Fe3 C76 125.16(8) . . ?
C73 Fe3 C77 165.41(8) . . ?
C73 Fe3 C78 148.63(8) . . ?
C74 Fe3 C69 98.59(7) . . ?
C74 Fe3 C70 121.54(7) . . ?
C74 Fe3 C71 161.90(7) . . ?
C74 Fe3 C72 149.94(8) . . ?
C74 Fe3 C73 112.22(8) . . ?
C74 Fe3 C75 41.84(7) . . ?
C74 Fe3 C76 69.57(8) . . ?
C74 Fe3 C77 69.07(7) . . ?
C74 Fe3 C78 41.52(7) . . ?
C75 Fe3 C70 158.46(8) . . ?
C75 Fe3 C71 156.06(8) . . ?
C75 Fe3 C72 118.48(8) . . ?
C75 Fe3 C76 40.93(8) . . ?
C75 Fe3 C77 68.77(8) . . ?
C75 Fe3 C78 69.64(8) . . ?
C76 Fe3 C71 125.56(8) . . ?
C76 Fe3 C72 111.24(8) . . ?
C76 Fe3 C77 40.65(8) . . ?
C78 Fe3 C70 106.93(7) . . ?
C78 Fe3 C71 129.47(8) . . ?
C78 Fe3 C72 168.49(7) . . ?
C78 Fe3 C76 68.85(8) . . ?
C78 Fe3 C77 40.47(8) . . ?
C74 N3 C67 119.55(14) . . ?
C79 N3 C67 108.83(14) . . ?
C79 N3 C74 121.18(15) . . ?
N3 C67 H67 106.9 . . ?
N3 C67 C68 115.86(14) . . ?
N3 C67 C85 103.43(14) . . ?
C68 C67 H67 106.9 . . ?
C85 C67 H67 106.9 . . ?
C85 C67 C68 116.28(14) . . ?
C69 C68 C67 108.40(14) . . ?
C69 C68 C88 111.99(14) . . ?
C69 C68 C94 109.26(14) . . ?
C88 C68 C67 104.35(13) . . ?
C94 C68 C67 114.53(14) . . ?
C94 C68 C88 108.29(14) . . ?
C68 C69 Fe3 121.77(12) . . ?
C70 C69 Fe3 69.78(10) . . ?
C70 C69 C68 126.85(16) . . ?
C70 C69 C73 106.11(15) . . ?
C73 C69 Fe3 68.87(10) . . ?
C73 C69 C68 126.80(16) . . ?
Fe3 C70 H70 127.2 . . ?
C69 C70 Fe3 68.66(10) . . ?
C69 C70 H70 125.5 . . ?
C71 C70 Fe3 70.26(10) . . ?
C71 C70 C69 108.98(16) . . ?
C71 C70 H70 125.5 . . ?
Fe3 C71 H71 127.1 . . ?
C70 C71 Fe3 68.92(10) . . ?
C70 C71 H71 125.9 . . ?
C72 C71 Fe3 69.69(11) . . ?
C72 C71 C70 108.23(16) . . ?
C72 C71 H71 125.9 . . ?
Fe3 C72 H72 127.6 . . ?
C71 C72 Fe3 69.82(11) . . ?
C71 C72 H72 126.1 . . ?
C71 C72 C73 107.88(16) . . ?
C73 C72 Fe3 68.10(10) . . ?
C73 C72 H72 126.1 . . ?
Fe3 C73 H73 126.1 . . ?
C69 C73 Fe3 69.16(10) . . ?
C69 C73 H73 125.6 . . ?
C72 C73 Fe3 70.74(11) . . ?
C72 C73 C69 108.80(16) . . ?
C72 C73 H73 125.6 . . ?
N3 C74 Fe3 121.44(12) . . ?
N3 C74 C75 127.54(17) . . ?
N3 C74 C78 124.18(16) . . ?
C75 C74 Fe3 70.34(11) . . ?
C78 C74 Fe3 70.83(11) . . ?
C78 C74 C75 108.16(16) . . ?
Fe3 C75 H75 127.1 . . ?
C74 C75 Fe3 67.83(10) . . ?
C74 C75 H75 126.3 . . ?
C76 C75 Fe3 70.36(11) . . ?
C76 C75 C74 107.47(17) . . ?
C76 C75 H75 126.3 . . ?
Fe3 C76 H76 126.7 . . ?
C75 C76 Fe3 68.71(11) . . ?
C75 C76 H76 126.0 . . ?
C75 C76 C77 108.08(17) . . ?
C77 C76 Fe3 70.16(11) . . ?
C77 C76 H76 126.0 . . ?
Fe3 C77 H77 127.9 . . ?
C76 C77 Fe3 69.18(11) . . ?
C76 C77 H77 125.8 . . ?
C78 C77 Fe3 68.76(11) . . ?
C78 C77 C76 108.48(17) . . ?
C78 C77 H77 125.8 . . ?
Fe3 C78 H78 127.0 . . ?
C74 C78 Fe3 67.65(10) . . ?
C74 C78 H78 126.1 . . ?
C77 C78 Fe3 70.76(11) . . ?
C77 C78 C74 107.79(17) . . ?
C77 C78 H78 126.1 . . ?
C80 C79 N3 109.84(15) . . ?
C80 C79 C84 120.87(16) . . ?
C84 C79 N3 129.21(17) . . ?
C79 C80 C85 109.41(15) . . ?
C81 C80 C79 121.27(17) . . ?
C81 C80 C85 129.19(17) . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.74(18) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 C86 120.30(18) . . ?
C83 C82 C81 118.21(17) . . ?
C83 C82 C86 121.47(17) . . ?
C82 C83 H83 118.1 . . ?
C82 C83 C84 123.81(17) . . ?
C84 C83 H83 118.1 . . ?
C79 C84 C83 116.10(17) . . ?
C79 C84 C87 124.40(17) . . ?
C83 C84 C87 119.50(17) . . ?
C67 C85 H85A 111.1 . . ?
C67 C85 H85B 111.1 . . ?
C80 C85 C67 103.28(14) . . ?
C80 C85 H85A 111.1 . . ?
C80 C85 H85B 111.1 . . ?
H85A C85 H85B 109.1 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C68 122.90(16) . . ?
C89 C88 C93 117.26(17) . . ?
C93 C88 C68 119.65(16) . . ?
C88 C89 H89 119.5 . . ?
C90 C89 C88 120.99(18) . . ?
C90 C89 H89 119.5 . . ?
C89 C90 H90 119.6 . . ?
C91 C90 C89 120.87(18) . . ?
C91 C90 H90 119.6 . . ?
C90 C91 H91 120.5 . . ?
C92 C91 C90 119.05(18) . . ?
C92 C91 H91 120.5 . . ?
C91 C92 H92 119.9 . . ?
C93 C92 C91 120.13(18) . . ?
C93 C92 H92 119.9 . . ?
C88 C93 H93 119.2 . . ?
C92 C93 C88 121.65(17) . . ?
C92 C93 H93 119.2 . . ?
C95 C94 C68 124.85(16) . . ?
C95 C94 C99 117.62(17) . . ?
C99 C94 C68 117.50(16) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 C94 120.85(19) . . ?
C96 C95 H95 119.6 . . ?
C95 C96 H96 119.6 . . ?
C97 C96 C95 120.70(19) . . ?
C97 C96 H96 119.6 . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119.26(18) . . ?
C98 C97 H97 120.4 . . ?
C97 C98 H98 120.0 . . ?
C97 C98 C99 120.06(19) . . ?
C99 C98 H98 120.0 . . ?
C94 C99 H99 119.3 . . ?
C98 C99 C94 121.45(19) . . ?
C98 C99 H99 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
Fe1 C3 2.0239(17) . ?
Fe1 C4 2.0367(18) . ?
Fe1 C5 2.0644(18) . ?
Fe1 C6 2.0581(18) . ?
Fe1 C7 2.0151(18) . ?
Fe1 C8 1.9966(18) . ?
Fe1 C9 2.0387(18) . ?
Fe1 C10 2.0634(18) . ?
Fe1 C11 2.0583(18) . ?
Fe1 C12 2.0304(18) . ?
N1 C1 1.497(2) . ?
N1 C8 1.418(2) . ?
N1 C13 1.418(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.570(2) . ?
C1 C19 1.543(2) . ?
C2 C3 1.531(2) . ?
C2 C22 1.543(2) . ?
C2 C28 1.561(2) . ?
C3 C4 1.439(2) . ?
C3 C7 1.447(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.424(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.414(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.425(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.438(2) . ?
C8 C12 1.429(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.426(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.424(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.417(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(3) . ?
C13 C18 1.402(3) . ?
C14 C15 1.382(3) . ?
C14 C19 1.505(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(3) . ?
C16 C17 1.395(3) . ?
C16 C20 1.509(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.405(3) . ?
C18 C21 1.510(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.398(3) . ?
C22 C27 1.402(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(2) . ?
C28 C33 1.397(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(3) . ?
C33 H33 0.9300 . ?
Fe2 C36 2.0238(18) . ?
Fe2 C37 2.0365(18) . ?
Fe2 C38 2.0603(18) . ?
Fe2 C39 2.0515(18) . ?
Fe2 C40 2.0114(18) . ?
Fe2 C41 1.9950(18) . ?
Fe2 C42 2.0383(18) . ?
Fe2 C43 2.0666(18) . ?
Fe2 C44 2.0492(18) . ?
Fe2 C45 2.0192(18) . ?
N2 C34 1.496(2) . ?
N2 C41 1.422(2) . ?
N2 C46 1.419(2) . ?
C34 H34 0.9800 . ?
C34 C35 1.569(2) . ?
C34 C52 1.538(2) . ?
C35 C36 1.540(2) . ?
C35 C55 1.536(2) . ?
C35 C61 1.556(2) . ?
C36 C37 1.442(2) . ?
C36 C40 1.441(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.424(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.418(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.432(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.427(2) . ?
C41 C45 1.435(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.420(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.428(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.423(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.397(3) . ?
C46 C51 1.400(3) . ?
C47 C48 1.382(3) . ?
C47 C52 1.505(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.395(3) . ?
C49 C50 1.390(3) . ?
C49 C53 1.511(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.408(3) . ?
C51 C54 1.511(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.402(3) . ?
C55 C60 1.398(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.383(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.388(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.385(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.394(3) . ?
C60 H60 0.9300 . ?
C61 C62 1.395(3) . ?
C61 C66 1.400(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.393(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.379(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.384(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.389(3) . ?
C66 H66 0.9300 . ?
Fe3 C69 2.0183(18) . ?
Fe3 C70 2.0334(18) . ?
Fe3 C71 2.0512(19) . ?
Fe3 C72 2.0495(19) . ?
Fe3 C73 2.0144(19) . ?
Fe3 C74 1.9899(18) . ?
Fe3 C75 2.0235(19) . ?
Fe3 C76 2.0455(19) . ?
Fe3 C77 2.0585(19) . ?
Fe3 C78 2.0322(19) . ?
N3 C67 1.487(2) . ?
N3 C74 1.420(2) . ?
N3 C79 1.415(2) . ?
C67 H67 0.9800 . ?
C67 C68 1.568(2) . ?
C67 C85 1.545(2) . ?
C68 C69 1.541(2) . ?
C68 C88 1.553(2) . ?
C68 C94 1.544(2) . ?
C69 C70 1.438(2) . ?
C69 C73 1.444(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.425(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.419(3) . ?
C72 H72 0.9300 . ?
C72 C73 1.429(3) . ?
C73 H73 0.9300 . ?
C74 C75 1.433(3) . ?
C74 C78 1.426(3) . ?
C75 H75 0.9300 . ?
C75 C76 1.423(3) . ?
C76 H76 0.9300 . ?
C76 C77 1.426(3) . ?
C77 H77 0.9300 . ?
C77 C78 1.415(3) . ?
C78 H78 0.9300 . ?
C79 C80 1.398(3) . ?
C79 C84 1.402(3) . ?
C80 C81 1.379(3) . ?
C80 C85 1.506(2) . ?
C81 H81 0.9300 . ?
C81 C82 1.396(3) . ?
C82 C83 1.392(3) . ?
C82 C86 1.514(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.404(3) . ?
C84 C87 1.509(3) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C89 1.399(3) . ?
C88 C93 1.406(3) . ?
C89 H89 0.9300 . ?
C89 C90 1.389(3) . ?
C90 H90 0.9300 . ?
C90 C91 1.389(3) . ?
C91 H91 0.9300 . ?
C91 C92 1.388(3) . ?
C92 H92 0.9300 . ?
C92 C93 1.388(3) . ?
C93 H93 0.9300 . ?
C94 C95 1.393(3) . ?
C94 C99 1.399(3) . ?
C95 H95 0.9300 . ?
C95 C96 1.392(3) . ?
C96 H96 0.9300 . ?
C96 C97 1.382(3) . ?
C97 H97 0.9300 . ?
C97 C98 1.385(3) . ?
C98 H98 0.9300 . ?
C98 C99 1.388(3) . ?
C99 H99 0.9300 . ?
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 C3 C4 C5 59.40(12) . . . . ?
Fe1 C3 C7 C6 -60.54(12) . . . . ?
Fe1 C4 C5 C6 58.71(13) . . . . ?
Fe1 C5 C6 C7 57.32(12) . . . . ?
Fe1 C6 C7 C3 59.41(12) . . . . ?
Fe1 C8 C9 C10 59.56(12) . . . . ?
Fe1 C8 C12 C11 -59.55(13) . . . . ?
Fe1 C9 C10 C11 58.47(13) . . . . ?
Fe1 C10 C11 C12 58.16(13) . . . . ?
Fe1 C11 C12 C8 57.80(12) . . . . ?
N1 C1 C2 C3 67.50(18) . . . . ?
N1 C1 C2 C22 -55.0(2) . . . . ?
N1 C1 C2 C28 -173.22(14) . . . . ?
N1 C1 C19 C14 -23.41(17) . . . . ?
N1 C8 C9 Fe1 116.28(18) . . . . ?
N1 C8 C9 C10 175.85(17) . . . . ?
N1 C8 C12 Fe1 -116.25(17) . . . . ?
N1 C8 C12 C11 -175.80(16) . . . . ?
N1 C13 C14 C15 -178.16(16) . . . . ?
N1 C13 C14 C19 0.0(2) . . . . ?
N1 C13 C18 C17 177.95(17) . . . . ?
N1 C13 C18 C21 -3.8(3) . . . . ?
C1 N1 C8 Fe1 24.6(2) . . . . ?
C1 N1 C8 C9 -65.0(2) . . . . ?
C1 N1 C8 C12 111.97(19) . . . . ?
C1 N1 C13 C14 -16.08(19) . . . . ?
C1 N1 C13 C18 166.46(18) . . . . ?
C1 C2 C3 Fe1 -35.72(19) . . . . ?
C1 C2 C3 C4 -124.24(18) . . . . ?
C1 C2 C3 C7 50.9(2) . . . . ?
C1 C2 C22 C23 4.7(2) . . . . ?
C1 C2 C22 C27 -173.63(15) . . . . ?
C1 C2 C28 C29 86.63(19) . . . . ?
C1 C2 C28 C33 -90.64(19) . . . . ?
C2 C1 C19 C14 -150.80(15) . . . . ?
C2 C3 C4 Fe1 116.51(17) . . . . ?
C2 C3 C4 C5 175.91(16) . . . . ?
C2 C3 C7 Fe1 -115.86(17) . . . . ?
C2 C3 C7 C6 -176.40(16) . . . . ?
C2 C22 C23 C24 -178.55(17) . . . . ?
C2 C22 C27 C26 -179.73(16) . . . . ?
C2 C28 C29 C30 -175.58(17) . . . . ?
C2 C28 C33 C32 176.14(17) . . . . ?
C3 C2 C22 C23 -117.76(19) . . . . ?
C3 C2 C22 C27 63.95(19) . . . . ?
C3 C2 C28 C29 -155.58(16) . . . . ?
C3 C2 C28 C33 27.2(2) . . . . ?
C3 C4 C5 Fe1 -58.21(12) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C3 C7 Fe1 60.15(11) . . . . ?
C4 C3 C7 C6 -0.39(19) . . . . ?
C4 C5 C6 Fe1 -58.05(12) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 Fe1 -58.71(13) . . . . ?
C5 C6 C7 C3 0.7(2) . . . . ?
C7 C3 C4 Fe1 -59.47(11) . . . . ?
C7 C3 C4 C5 -0.07(19) . . . . ?
C8 N1 C1 C2 -64.6(2) . . . . ?
C8 N1 C1 C19 167.50(15) . . . . ?
C8 N1 C13 C14 -158.18(16) . . . . ?
C8 N1 C13 C18 24.4(3) . . . . ?
C8 C9 C10 Fe1 -57.66(12) . . . . ?
C8 C9 C10 C11 0.8(2) . . . . ?
C9 C8 C12 Fe1 61.21(12) . . . . ?
C9 C8 C12 C11 1.7(2) . . . . ?
C9 C10 C11 Fe1 -57.94(13) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 Fe1 -58.96(13) . . . . ?
C10 C11 C12 C8 -1.2(2) . . . . ?
C12 C8 C9 Fe1 -61.07(12) . . . . ?
C12 C8 C9 C10 -1.5(2) . . . . ?
C13 N1 C1 C2 152.59(14) . . . . ?
C13 N1 C1 C19 24.69(17) . . . . ?
C13 N1 C8 Fe1 162.65(13) . . . . ?
C13 N1 C8 C9 73.1(2) . . . . ?
C13 N1 C8 C12 -110.0(2) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C13 C14 C19 C1 15.16(19) . . . . ?
C14 C13 C18 C17 0.7(3) . . . . ?
C14 C13 C18 C21 179.02(17) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C14 C15 C16 C20 -179.93(19) . . . . ?
C15 C14 C19 C1 -166.82(18) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C17 C18 C13 -0.6(3) . . . . ?
C16 C17 C18 C21 -178.95(18) . . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?
C18 C13 C14 C19 177.76(16) . . . . ?
C19 C1 C2 C3 -171.47(14) . . . . ?
C19 C1 C2 C22 66.0(2) . . . . ?
C19 C1 C2 C28 -52.19(19) . . . . ?
C19 C14 C15 C16 -177.91(18) . . . . ?
C20 C16 C17 C18 -179.7(2) . . . . ?
C22 C2 C3 Fe1 90.11(16) . . . . ?
C22 C2 C3 C4 1.6(2) . . . . ?
C22 C2 C3 C7 176.77(16) . . . . ?
C22 C2 C28 C29 -36.2(2) . . . . ?
C22 C2 C28 C33 146.52(17) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C23 C22 C27 C26 1.9(3) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C26 C27 C22 -1.9(3) . . . . ?
C27 C22 C23 C24 -0.3(3) . . . . ?
C28 C2 C3 Fe1 -151.32(12) . . . . ?
C28 C2 C3 C4 120.16(18) . . . . ?
C28 C2 C3 C7 -64.7(2) . . . . ?
C28 C2 C22 C23 121.55(18) . . . . ?
C28 C2 C22 C27 -56.7(2) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C29 C28 C33 C32 -1.2(3) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C30 C31 C32 C33 1.3(3) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?
C33 C28 C29 C30 1.9(3) . . . . ?
Fe2 C36 C37 C38 -59.17(13) . . . . ?
Fe2 C36 C40 C39 60.15(13) . . . . ?
Fe2 C37 C38 C39 -58.45(13) . . . . ?
Fe2 C38 C39 C40 -57.53(12) . . . . ?
Fe2 C39 C40 C36 -59.32(12) . . . . ?
Fe2 C41 C42 C43 59.61(13) . . . . ?
Fe2 C41 C45 C44 -59.69(13) . . . . ?
Fe2 C42 C43 C44 57.67(13) . . . . ?
Fe2 C43 C44 C45 58.31(12) . . . . ?
Fe2 C44 C45 C41 58.13(12) . . . . ?
N2 C34 C35 C36 -68.74(18) . . . . ?
N2 C34 C35 C55 53.2(2) . . . . ?
N2 C34 C35 C61 170.54(14) . . . . ?
N2 C34 C52 C47 27.16(17) . . . . ?
N2 C41 C42 Fe2 116.09(17) . . . . ?
N2 C41 C42 C43 175.70(16) . . . . ?
N2 C41 C45 Fe2 -115.38(18) . . . . ?
N2 C41 C45 C44 -175.08(16) . . . . ?
N2 C46 C47 C48 177.88(16) . . . . ?
N2 C46 C47 C52 2.4(2) . . . . ?
N2 C46 C51 C50 -176.57(17) . . . . ?
N2 C46 C51 C54 1.7(3) . . . . ?
C34 N2 C41 Fe2 -28.3(2) . . . . ?
C34 N2 C41 C42 -116.24(19) . . . . ?
C34 N2 C41 C45 59.7(2) . . . . ?
C34 N2 C46 C47 15.98(19) . . . . ?
C34 N2 C46 C51 -167.97(17) . . . . ?
C34 C35 C36 Fe2 35.71(18) . . . . ?
C34 C35 C36 C37 122.69(18) . . . . ?
C34 C35 C36 C40 -50.6(2) . . . . ?
C34 C35 C55 C56 172.02(15) . . . . ?
C34 C35 C55 C60 -5.8(2) . . . . ?
C34 C35 C61 C62 83.0(2) . . . . ?
C34 C35 C61 C66 -92.39(19) . . . . ?
C35 C34 C52 C47 155.34(14) . . . . ?
C35 C36 C37 Fe2 -115.14(17) . . . . ?
C35 C36 C37 C38 -174.31(16) . . . . ?
C35 C36 C40 Fe2 114.36(17) . . . . ?
C35 C36 C40 C39 174.51(16) . . . . ?
C35 C55 C56 C57 -178.60(16) . . . . ?
C35 C55 C60 C59 177.71(17) . . . . ?
C35 C61 C62 C63 -174.73(18) . . . . ?
C35 C61 C66 C65 174.43(17) . . . . ?
C36 C35 C55 C56 -65.65(19) . . . . ?
C36 C35 C55 C60 116.51(19) . . . . ?
C36 C35 C61 C62 -34.8(2) . . . . ?
C36 C35 C61 C66 149.80(17) . . . . ?
C36 C37 C38 Fe2 58.04(12) . . . . ?
C36 C37 C38 C39 -0.4(2) . . . . ?
C37 C36 C40 Fe2 -60.02(12) . . . . ?
C37 C36 C40 C39 0.1(2) . . . . ?
C37 C38 C39 Fe2 58.01(13) . . . . ?
C37 C38 C39 C40 0.5(2) . . . . ?
C38 C39 C40 Fe2 58.94(13) . . . . ?
C38 C39 C40 C36 -0.4(2) . . . . ?
C40 C36 C37 Fe2 59.34(12) . . . . ?
C40 C36 C37 C38 0.17(19) . . . . ?
C41 N2 C34 C35 67.4(2) . . . . ?
C41 N2 C34 C52 -164.39(14) . . . . ?
C41 N2 C46 C47 152.47(15) . . . . ?
C41 N2 C46 C51 -31.5(3) . . . . ?
C41 C42 C43 Fe2 -57.64(12) . . . . ?
C41 C42 C43 C44 0.0(2) . . . . ?
C42 C41 C45 Fe2 61.11(12) . . . . ?
C42 C41 C45 C44 1.4(2) . . . . ?
C42 C43 C44 Fe2 -57.46(13) . . . . ?
C42 C43 C44 C45 0.8(2) . . . . ?
C43 C44 C45 Fe2 -59.52(13) . . . . ?
C43 C44 C45 C41 -1.4(2) . . . . ?
C45 C41 C42 Fe2 -60.50(12) . . . . ?
C45 C41 C42 C43 -0.9(2) . . . . ?
C46 N2 C34 C35 -155.23(15) . . . . ?
C46 N2 C34 C52 -27.00(17) . . . . ?
C46 N2 C41 Fe2 -160.43(12) . . . . ?
C46 N2 C41 C42 111.6(2) . . . . ?
C46 N2 C41 C45 -72.5(2) . . . . ?
C46 C47 C48 C49 -1.1(3) . . . . ?
C46 C47 C52 C34 -18.93(19) . . . . ?
C47 C46 C51 C50 -0.9(2) . . . . ?
C47 C46 C51 C54 177.39(17) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C47 C48 C49 C53 -179.22(17) . . . . ?
C48 C47 C52 C34 166.08(18) . . . . ?
C48 C49 C50 C51 0.3(3) . . . . ?
C49 C50 C51 C46 0.0(3) . . . . ?
C49 C50 C51 C54 -178.33(17) . . . . ?
C51 C46 C47 C48 1.4(3) . . . . ?
C51 C46 C47 C52 -174.02(16) . . . . ?
C52 C34 C35 C36 169.77(14) . . . . ?
C52 C34 C35 C55 -68.2(2) . . . . ?
C52 C34 C35 C61 49.05(19) . . . . ?
C52 C47 C48 C49 173.37(18) . . . . ?
C53 C49 C50 C51 179.73(18) . . . . ?
C55 C35 C36 Fe2 -90.91(16) . . . . ?
C55 C35 C36 C37 -3.9(2) . . . . ?
C55 C35 C36 C40 -177.22(16) . . . . ?
C55 C35 C61 C62 -153.71(17) . . . . ?
C55 C35 C61 C66 30.9(2) . . . . ?
C55 C56 C57 C58 0.8(3) . . . . ?
C56 C55 C60 C59 -0.1(3) . . . . ?
C56 C57 C58 C59 -0.3(3) . . . . ?
C57 C58 C59 C60 -0.3(3) . . . . ?
C58 C59 C60 C55 0.6(3) . . . . ?
C60 C55 C56 C57 -0.6(3) . . . . ?
C61 C35 C36 Fe2 150.75(12) . . . . ?
C61 C35 C36 C37 -122.26(18) . . . . ?
C61 C35 C36 C40 64.4(2) . . . . ?
C61 C35 C55 C56 56.4(2) . . . . ?
C61 C35 C55 C60 -121.43(18) . . . . ?
C61 C62 C63 C64 0.3(3) . . . . ?
C62 C61 C66 C65 -1.2(3) . . . . ?
C62 C63 C64 C65 -1.0(3) . . . . ?
C63 C64 C65 C66 0.6(3) . . . . ?
C64 C65 C66 C61 0.5(3) . . . . ?
C66 C61 C62 C63 0.8(3) . . . . ?
Fe3 C69 C70 C71 58.81(13) . . . . ?
Fe3 C69 C73 C72 -59.84(13) . . . . ?
Fe3 C70 C71 C72 58.76(13) . . . . ?
Fe3 C71 C72 C73 57.58(13) . . . . ?
Fe3 C72 C73 C69 58.87(13) . . . . ?
Fe3 C74 C75 C76 59.43(13) . . . . ?
Fe3 C74 C78 C77 -59.60(13) . . . . ?
Fe3 C75 C76 C77 59.31(13) . . . . ?
Fe3 C76 C77 C78 57.62(13) . . . . ?
Fe3 C77 C78 C74 57.66(12) . . . . ?
N3 C67 C68 C69 68.63(18) . . . . ?
N3 C67 C68 C88 -171.87(14) . . . . ?
N3 C67 C68 C94 -53.6(2) . . . . ?
N3 C67 C85 C80 -21.52(18) . . . . ?
N3 C74 C75 Fe3 115.09(19) . . . . ?
N3 C74 C75 C76 174.52(17) . . . . ?
N3 C74 C78 Fe3 -115.56(17) . . . . ?
N3 C74 C78 C77 -175.16(17) . . . . ?
N3 C79 C80 C81 -177.52(16) . . . . ?
N3 C79 C80 C85 -1.3(2) . . . . ?
N3 C79 C84 C83 177.05(17) . . . . ?
N3 C79 C84 C87 -2.9(3) . . . . ?
C67 N3 C74 Fe3 24.1(2) . . . . ?
C67 N3 C74 C75 -64.3(2) . . . . ?
C67 N3 C74 C78 111.3(2) . . . . ?
C67 N3 C79 C80 -13.55(19) . . . . ?
C67 N3 C79 C84 169.72(18) . . . . ?
C67 C68 C69 Fe3 -37.91(18) . . . . ?
C67 C68 C69 C70 -125.39(18) . . . . ?
C67 C68 C69 C73 48.3(2) . . . . ?
C67 C68 C88 C89 -83.2(2) . . . . ?
C67 C68 C88 C93 91.73(18) . . . . ?
C67 C68 C94 C95 3.6(2) . . . . ?
C67 C68 C94 C99 -174.30(15) . . . . ?
C68 C67 C85 C80 -149.69(15) . . . . ?
C68 C69 C70 Fe3 115.16(17) . . . . ?
C68 C69 C70 C71 173.97(16) . . . . ?
C68 C69 C73 Fe3 -114.57(17) . . . . ?
C68 C69 C73 C72 -174.41(16) . . . . ?
C68 C88 C89 C90 173.28(17) . . . . ?
C68 C88 C93 C92 -173.40(17) . . . . ?
C68 C94 C95 C96 -178.71(17) . . . . ?
C68 C94 C99 C98 -179.59(16) . . . . ?
C69 C68 C88 C89 33.9(2) . . . . ?
C69 C68 C88 C93 -151.22(16) . . . . ?
C69 C68 C94 C95 -118.19(19) . . . . ?
C69 C68 C94 C99 63.9(2) . . . . ?
C69 C70 C71 Fe3 -57.84(12) . . . . ?
C69 C70 C71 C72 0.9(2) . . . . ?
C70 C69 C73 Fe3 60.18(12) . . . . ?
C70 C69 C73 C72 0.3(2) . . . . ?
C70 C71 C72 Fe3 -58.28(13) . . . . ?
C70 C71 C72 C73 -0.7(2) . . . . ?
C71 C72 C73 Fe3 -58.65(13) . . . . ?
C71 C72 C73 C69 0.2(2) . . . . ?
C73 C69 C70 Fe3 -59.59(12) . . . . ?
C73 C69 C70 C71 -0.8(2) . . . . ?
C74 N3 C67 C68 -64.3(2) . . . . ?
C74 N3 C67 C85 167.26(15) . . . . ?
C74 N3 C79 C80 -158.17(16) . . . . ?
C74 N3 C79 C84 25.1(3) . . . . ?
C74 C75 C76 Fe3 -57.84(13) . . . . ?
C74 C75 C76 C77 1.5(2) . . . . ?
C75 C74 C78 Fe3 60.73(13) . . . . ?
C75 C74 C78 C77 1.1(2) . . . . ?
C75 C76 C77 Fe3 -58.41(13) . . . . ?
C75 C76 C77 C78 -0.8(2) . . . . ?
C76 C77 C78 Fe3 -57.87(13) . . . . ?
C76 C77 C78 C74 -0.2(2) . . . . ?
C78 C74 C75 Fe3 -61.04(13) . . . . ?
C78 C74 C75 C76 -1.6(2) . . . . ?
C79 N3 C67 C68 150.40(15) . . . . ?
C79 N3 C67 C85 21.97(18) . . . . ?
C79 N3 C74 Fe3 165.09(13) . . . . ?
C79 N3 C74 C75 76.7(2) . . . . ?
C79 N3 C74 C78 -107.8(2) . . . . ?
C79 C80 C81 C82 0.3(3) . . . . ?
C79 C80 C85 C67 14.64(19) . . . . ?
C80 C79 C84 C83 0.6(3) . . . . ?
C80 C79 C84 C87 -179.27(17) . . . . ?
C80 C81 C82 C83 -0.4(3) . . . . ?
C80 C81 C82 C86 177.87(17) . . . . ?
C81 C80 C85 C67 -169.51(18) . . . . ?
C81 C82 C83 C84 0.6(3) . . . . ?
C82 C83 C84 C79 -0.7(3) . . . . ?
C82 C83 C84 C87 179.17(18) . . . . ?
C84 C79 C80 C81 -0.5(3) . . . . ?
C84 C79 C80 C85 175.76(16) . . . . ?
C85 C67 C68 C69 -169.56(15) . . . . ?
C85 C67 C68 C88 -50.06(19) . . . . ?
C85 C67 C68 C94 68.2(2) . . . . ?
C85 C80 C81 C82 -175.08(18) . . . . ?
C86 C82 C83 C84 -177.62(18) . . . . ?
C88 C68 C69 Fe3 -152.49(12) . . . . ?
C88 C68 C69 C70 120.02(18) . . . . ?
C88 C68 C69 C73 -66.3(2) . . . . ?
C88 C68 C94 C95 119.58(18) . . . . ?
C88 C68 C94 C99 -58.3(2) . . . . ?
C88 C89 C90 C91 0.0(3) . . . . ?
C89 C88 C93 C92 1.8(3) . . . . ?
C89 C90 C91 C92 1.7(3) . . . . ?
C90 C91 C92 C93 -1.7(3) . . . . ?
C91 C92 C93 C88 -0.1(3) . . . . ?
C93 C88 C89 C90 -1.7(3) . . . . ?
C94 C68 C69 Fe3 87.53(16) . . . . ?
C94 C68 C69 C70 0.0(2) . . . . ?
C94 C68 C69 C73 173.73(17) . . . . ?
C94 C68 C88 C89 154.42(17) . . . . ?
C94 C68 C88 C93 -30.7(2) . . . . ?
C94 C95 C96 C97 -1.4(3) . . . . ?
C95 C94 C99 C98 2.3(3) . . . . ?
C95 C96 C97 C98 2.1(3) . . . . ?
C96 C97 C98 C99 -0.5(3) . . . . ?
C97 C98 C99 C94 -1.7(3) . . . . ?
C99 C94 C95 C96 -0.8(3) . . . . ?
