# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv0874
_database_code_depnum_ccdc_archive 'CCDC 2421670'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H51 Cl Fe N2'
_chemical_formula_sum            'C37 H51 Cl Fe N2'
_chemical_formula_weight         615.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'

_cell_length_a                   23.6175(8)
_cell_length_b                   17.8626(5)
_cell_length_c                   16.2168(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6841.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    67841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.46
_cell_measurement_theta_min      3.68
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.428
_exptl_absorpt_coefficient_mu    4.437
_exptl_absorpt_correction_T_max  0.5775
_exptl_absorpt_correction_T_min  0.2328
_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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48105
_diffrn_reflns_point_group_measured_fraction_full 0.800
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.999
_diffrn_reflns_theta_min         3.743
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
 3043 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           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.523
_reflns_Friedel_fraction_full    0.586
_reflns_Friedel_fraction_max     0.557
_reflns_number_gt                4965
_reflns_number_total             5149
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1618 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5149
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+3.8758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0616
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.64023(2) 0.77023(2) 0.44177(3) 0.01733(9) Uani 1 1 d . . . . .
Cl1 Cl 0.71499(2) 0.84672(3) 0.44850(4) 0.02513(13) Uani 1 1 d . . . . .
N1 N 0.70469(8) 0.67246(10) 0.55881(12) 0.0174(4) Uani 1 1 d . . . . .
C1 C 0.66068(9) 0.72123(12) 0.54692(15) 0.0167(5) Uani 1 1 d . . . . .
N2 N 0.64735(8) 0.74324(11) 0.62536(13) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.71888(10) 0.66718(14) 0.64181(16) 0.0221(5) Uani 1 1 d . . . . .
H2 H 0.7483 0.6376 0.6649 0.027 Uiso 1 1 calc R . . . .
C3 C 0.68314(10) 0.71171(14) 0.68292(16) 0.0225(5) Uani 1 1 d . . . . .
H3 H 0.6825 0.7200 0.7408 0.027 Uiso 1 1 calc R . . . .
C4 C 0.73037(10) 0.62733(13) 0.49507(15) 0.0195(5) Uani 1 1 d . . . . .
C5 C 0.70312(10) 0.56005(13) 0.47255(17) 0.0237(5) Uani 1 1 d . . . . .
C6 C 0.72776(11) 0.51762(15) 0.41070(17) 0.0282(6) Uani 1 1 d . . . . .
H6 H 0.7103 0.4722 0.3938 0.034 Uiso 1 1 calc R . . . .
C7 C 0.77721(12) 0.54025(16) 0.37330(19) 0.0323(6) Uani 1 1 d . . . . .
H7 H 0.7927 0.5113 0.3296 0.039 Uiso 1 1 calc R . . . .
C8 C 0.80443(11) 0.60450(15) 0.39859(17) 0.0288(6) Uani 1 1 d . . . . .
H8 H 0.8391 0.6184 0.3731 0.035 Uiso 1 1 calc R . . . .
C9 C 0.78202(10) 0.64971(13) 0.46095(16) 0.0216(5) Uani 1 1 d . . . . .
C10 C 0.65052(11) 0.53191(15) 0.51718(19) 0.0299(6) Uani 1 1 d . . . . .
H10 H 0.6269 0.5763 0.5323 0.036 Uiso 1 1 calc R . . . .
C11 C 0.61411(12) 0.47912(15) 0.4654(2) 0.0391(7) Uani 1 1 d . . . . .
H11A H 0.6071 0.5017 0.4113 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.5779 0.4704 0.4934 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.6339 0.4314 0.4583 0.059 Uiso 1 1 calc GR . . . .
C12 C 0.66694(14) 0.49136(18) 0.5970(2) 0.0434(8) Uani 1 1 d . . . . .
H12A H 0.6929 0.4502 0.5841 0.065 Uiso 1 1 calc GR . . . .
H12B H 0.6328 0.4713 0.6233 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.6856 0.5266 0.6344 0.065 Uiso 1 1 calc GR . . . .
C13 C 0.81608(11) 0.71553(14) 0.49355(17) 0.0247(5) Uani 1 1 d . . . . .
H13 H 0.7896 0.7495 0.5237 0.030 Uiso 1 1 calc R . . . .
C14 C 0.84430(11) 0.76073(15) 0.4249(2) 0.0346(7) Uani 1 1 d . . . . .
H14A H 0.8153 0.7796 0.3870 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.8708 0.7286 0.3947 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.8649 0.8030 0.4490 0.052 Uiso 1 1 calc GR . . . .
C15 C 0.86020(10) 0.68698(16) 0.55523(19) 0.0306(6) Uani 1 1 d . . . . .
H15A H 0.8411 0.6606 0.6003 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.8815 0.7294 0.5775 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.8862 0.6526 0.5273 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.59883(10) 0.78847(13) 0.64857(16) 0.0202(5) Uani 1 1 d . . . . .
C17 C 0.60530(10) 0.86605(14) 0.65568(17) 0.0239(5) Uani 1 1 d . . . . .
C18 C 0.55825(12) 0.90668(15) 0.68264(19) 0.0320(6) Uani 1 1 d . . . . .
H18 H 0.5610 0.9596 0.6875 0.038 Uiso 1 1 calc R . . . .
C19 C 0.50816(12) 0.87194(16) 0.7023(2) 0.0350(7) Uani 1 1 d . . . . .
H19 H 0.4769 0.9009 0.7208 0.042 Uiso 1 1 calc R . . . .
C20 C 0.50294(11) 0.79469(15) 0.69542(18) 0.0285(6) Uani 1 1 d . . . . .
H20 H 0.4681 0.7712 0.7094 0.034 Uiso 1 1 calc R . . . .
C21 C 0.54824(10) 0.75136(14) 0.66827(15) 0.0222(5) Uani 1 1 d . . . . .
C22 C 0.66120(11) 0.90582(14) 0.64045(17) 0.0261(6) Uani 1 1 d . . . . .
H22 H 0.6871 0.8703 0.6113 0.031 Uiso 1 1 calc R . . . .
C23 C 0.65390(12) 0.97531(15) 0.5863(2) 0.0342(6) Uani 1 1 d . . . . .
H23A H 0.6352 0.9612 0.5346 0.051 Uiso 1 1 calc GR . . . .
H23B H 0.6911 0.9969 0.5742 0.051 Uiso 1 1 calc GR . . . .
H23C H 0.6307 1.0123 0.6154 0.051 Uiso 1 1 calc GR . . . .
C24 C 0.68850(12) 0.92688(18) 0.72277(19) 0.0364(7) Uani 1 1 d . . . . .
H24A H 0.6637 0.9616 0.7525 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.7251 0.9510 0.7126 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.6942 0.8816 0.7559 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.54236(10) 0.66660(14) 0.66243(16) 0.0234(5) Uani 1 1 d . . . . .
H25 H 0.5691 0.6483 0.6190 0.028 Uiso 1 1 calc R . . . .
C26 C 0.55835(12) 0.62921(16) 0.74404(19) 0.0342(6) Uani 1 1 d . . . . .
H26A H 0.5977 0.6416 0.7579 0.051 Uiso 1 1 calc GR . . . .
H26B H 0.5544 0.5748 0.7387 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.5332 0.6473 0.7878 0.051 Uiso 1 1 calc GR . . . .
C27 C 0.48241(11) 0.64151(16) 0.63881(19) 0.0300(6) Uani 1 1 d . . . . .
H27A H 0.4567 0.6503 0.6852 0.045 Uiso 1 1 calc GR . . . .
H27B H 0.4827 0.5881 0.6252 0.045 Uiso 1 1 calc GR . . . .
H27C H 0.4695 0.6702 0.5908 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.56662(10) 0.71509(14) 0.39071(16) 0.0224(5) Uani 1 1 d . . . . .
C29 C 0.61076(10) 0.71324(13) 0.33048(16) 0.0215(5) Uani 1 1 d . . . . .
C30 C 0.62505(10) 0.78820(14) 0.31201(16) 0.0219(5) Uani 1 1 d . . . . .
C31 C 0.58849(10) 0.83700(14) 0.35915(16) 0.0227(5) Uani 1 1 d . . . . .
C32 C 0.55219(10) 0.79161(15) 0.40672(16) 0.0235(5) Uani 1 1 d . . . . .
C33 C 0.53380(11) 0.64898(15) 0.42237(17) 0.0290(6) Uani 1 1 d . . . . .
H33A H 0.5535 0.6027 0.4074 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.4959 0.6489 0.3979 0.043 Uiso 1 1 calc GR . . . .
H33C H 0.5306 0.6522 0.4825 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.63752(11) 0.64491(14) 0.29310(17) 0.0271(6) Uani 1 1 d . . . . .
H34A H 0.6787 0.6512 0.2918 0.041 Uiso 1 1 calc GR . . . .
H34B H 0.6234 0.6381 0.2368 0.041 Uiso 1 1 calc GR . . . .
H34C H 0.6279 0.6009 0.3263 0.041 Uiso 1 1 calc GR . . . .
C35 C 0.66929(11) 0.81439(15) 0.25208(17) 0.0272(6) Uani 1 1 d . . . . .
H35A H 0.6888 0.8582 0.2748 0.041 Uiso 1 1 calc GR . . . .
H35B H 0.6512 0.8280 0.1998 0.041 Uiso 1 1 calc GR . . . .
H35C H 0.6967 0.7741 0.2426 0.041 Uiso 1 1 calc GR . . . .
C36 C 0.58872(11) 0.92073(14) 0.35531(19) 0.0298(6) Uani 1 1 d . . . . .
H36A H 0.5610 0.9406 0.3946 0.045 Uiso 1 1 calc GR . . . .
H36B H 0.5788 0.9370 0.2994 0.045 Uiso 1 1 calc GR . . . .
H36C H 0.6265 0.9394 0.3694 0.045 Uiso 1 1 calc GR . . . .
C37 C 0.50546(11) 0.81810(17) 0.46242(18) 0.0320(6) Uani 1 1 d . . . . .
H37A H 0.4705 0.8240 0.4304 0.048 Uiso 1 1 calc GR . . . .
H37B H 0.5160 0.8663 0.4868 0.048 Uiso 1 1 calc GR . . . .
H37C H 0.4994 0.7813 0.5064 0.048 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.2352(6) . ?
Fe1 C1 1.977(2) . ?
Fe1 C28 2.163(2) . ?
Fe1 C29 2.186(3) . ?
Fe1 C30 2.159(3) . ?
Fe1 C31 2.170(2) . ?
Fe1 C32 2.189(2) . ?
N1 C1 1.370(3) . ?
N1 C2 1.390(3) . ?
N1 C4 1.444(3) . ?
C1 N2 1.368(3) . ?
N2 C3 1.379(3) . ?
N2 C16 1.452(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.338(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(3) . ?
C4 C9 1.398(3) . ?
C5 C6 1.385(4) . ?
C5 C10 1.523(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(4) . ?
C9 C13 1.520(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.528(4) . ?
C10 C12 1.533(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.528(4) . ?
C13 C15 1.532(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.399(3) . ?
C16 C21 1.403(3) . ?
C17 C18 1.397(4) . ?
C17 C22 1.520(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(4) . ?
C21 C25 1.523(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.530(4) . ?
C22 C24 1.530(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.530(4) . ?
C25 C27 1.534(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.429(4) . ?
C28 C32 1.432(4) . ?
C28 C33 1.503(3) . ?
C29 C30 1.413(3) . ?
C29 C34 1.502(3) . ?
C30 C31 1.446(4) . ?
C30 C35 1.502(3) . ?
C31 C32 1.410(4) . ?
C31 C36 1.497(3) . ?
C32 C37 1.503(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
C1 Fe1 Cl1 92.04(6) . . ?
C1 Fe1 C28 108.97(9) . . ?
C1 Fe1 C29 125.72(9) . . ?
C1 Fe1 C30 161.33(9) . . ?
C1 Fe1 C31 155.99(10) . . ?
C1 Fe1 C32 122.23(9) . . ?
C28 Fe1 Cl1 158.74(7) . . ?
C28 Fe1 C29 38.36(9) . . ?
C28 Fe1 C31 63.99(9) . . ?
C28 Fe1 C32 38.42(9) . . ?
C29 Fe1 Cl1 125.20(7) . . ?
C29 Fe1 C32 64.18(9) . . ?
C30 Fe1 Cl1 95.04(7) . . ?
C30 Fe1 C28 63.96(9) . . ?
C30 Fe1 C29 37.95(9) . . ?
C30 Fe1 C31 39.02(10) . . ?
C30 Fe1 C32 64.10(9) . . ?
C31 Fe1 Cl1 97.98(7) . . ?
C31 Fe1 C29 64.34(9) . . ?
C31 Fe1 C32 37.74(9) . . ?
C32 Fe1 Cl1 131.02(7) . . ?
C1 N1 C2 111.2(2) . . ?
C1 N1 C4 124.95(19) . . ?
C2 N1 C4 123.62(19) . . ?
N1 C1 Fe1 126.05(17) . . ?
N2 C1 Fe1 128.21(17) . . ?
N2 C1 N1 103.1(2) . . ?
C1 N2 C3 111.76(19) . . ?
C1 N2 C16 125.6(2) . . ?
C3 N2 C16 122.4(2) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.9(2) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
C5 C4 N1 118.0(2) . . ?
C9 C4 N1 119.4(2) . . ?
C9 C4 C5 122.6(2) . . ?
C4 C5 C10 122.0(2) . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 C10 120.4(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 116.8(2) . . ?
C4 C9 C13 123.1(2) . . ?
C8 C9 C13 119.9(2) . . ?
C5 C10 H10 108.0 . . ?
C5 C10 C11 113.7(2) . . ?
C5 C10 C12 110.5(2) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 108.3(2) . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.0 . . ?
C9 C13 C14 112.7(2) . . ?
C9 C13 C15 109.2(2) . . ?
C14 C13 H13 108.0 . . ?
C14 C13 C15 110.8(2) . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 119.1(2) . . ?
C17 C16 C21 122.8(2) . . ?
C21 C16 N2 117.9(2) . . ?
C16 C17 C22 123.0(2) . . ?
C18 C17 C16 117.0(2) . . ?
C18 C17 C22 119.9(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(2) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C25 122.2(2) . . ?
C20 C21 C16 117.6(2) . . ?
C20 C21 C25 120.1(2) . . ?
C17 C22 H22 108.2 . . ?
C17 C22 C23 112.0(2) . . ?
C17 C22 C24 109.8(2) . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C24 C22 C23 110.4(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.1 . . ?
C21 C25 C26 111.0(2) . . ?
C21 C25 C27 113.0(2) . . ?
C26 C25 H25 108.1 . . ?
C26 C25 C27 108.4(2) . . ?
C27 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Fe1 71.68(13) . . ?
C29 C28 C32 108.6(2) . . ?
C29 C28 C33 126.3(2) . . ?
C32 C28 Fe1 71.78(14) . . ?
C32 C28 C33 124.4(2) . . ?
C33 C28 Fe1 129.90(18) . . ?
C28 C29 Fe1 69.95(14) . . ?
C28 C29 C34 127.0(2) . . ?
C30 C29 Fe1 69.99(14) . . ?
C30 C29 C28 107.3(2) . . ?
C30 C29 C34 125.7(2) . . ?
C34 C29 Fe1 125.28(17) . . ?
C29 C30 Fe1 72.06(14) . . ?
C29 C30 C31 108.5(2) . . ?
C29 C30 C35 126.8(2) . . ?
C31 C30 Fe1 70.93(14) . . ?
C31 C30 C35 124.7(2) . . ?
C35 C30 Fe1 124.17(17) . . ?
C30 C31 Fe1 70.05(14) . . ?
C30 C31 C36 125.3(2) . . ?
C32 C31 Fe1 71.85(14) . . ?
C32 C31 C30 107.8(2) . . ?
C32 C31 C36 126.8(2) . . ?
C36 C31 Fe1 124.94(18) . . ?
C28 C32 Fe1 69.80(13) . . ?
C28 C32 C37 125.7(2) . . ?
C31 C32 Fe1 70.41(13) . . ?
C31 C32 C28 107.8(2) . . ?
C31 C32 C37 126.5(2) . . ?
C37 C32 Fe1 126.62(18) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3229
_database_code_depnum_ccdc_archive 'CCDC 2421677'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H33 Cl Fe N Si2, C12 H28 N'
_chemical_formula_sum            'C28 H61 Cl Fe N2 Si2'
_chemical_formula_weight         573.26
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0667(4)
_cell_length_b                   17.2682(7)
_cell_length_c                   19.6530(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.046(3)
_cell_angle_gamma                90
_cell_volume                     3698.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27679
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      1.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.4992
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 -4 0.0650
0 3 4 0.0250
7 -1 -3 0.1480
-4 0 1 0.1560
0 1 -1 0.0380
0 -4 3 0.0530

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.812
_diffrn_reflns_theta_min         1.978
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
 205 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5542
_reflns_number_total             7046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_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 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0107(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         7046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1011P)²+0.8558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,
 H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.2224(2) 0.18548(14) 0.66507(12) 0.0384(6) Uani 1 1 d . . . . .
Fe1 Fe 0.39727(4) 0.19887(2) 0.65700(2) 0.03562(17) Uani 1 1 d . . . . .
C1 C 0.4682(3) 0.29801(17) 0.73822(15) 0.0385(7) Uani 1 1 d . . . . .
Si1 Si 0.11815(7) 0.24080(5) 0.61215(4) 0.0386(2) Uani 1 1 d . . . . .
Cl1 Cl 0.43839(7) 0.10561(4) 0.57801(4) 0.0406(2) Uani 1 1 d . . . . .
Si2 Si 0.19747(7) 0.11948(5) 0.72492(4) 0.0385(2) Uani 1 1 d . . . . .
C2 C 0.4827(3) 0.32454(18) 0.67256(15) 0.0392(7) Uani 1 1 d . . . . .
C3 C 0.5695(3) 0.27622(18) 0.64786(15) 0.0378(6) Uani 1 1 d . . . . .
C4 C 0.6089(3) 0.21922(18) 0.69907(15) 0.0370(6) Uani 1 1 d . . . . .
C5 C 0.5445(3) 0.23206(18) 0.75525(14) 0.0370(6) Uani 1 1 d . . . . .
C6 C 0.3898(3) 0.3353(2) 0.78452(17) 0.0484(8) Uani 1 1 d . . . . .
H6A H 0.3029 0.3278 0.7648 0.073 Uiso 1 1 calc R U . . .
H6B H 0.4079 0.3908 0.7884 0.073 Uiso 1 1 calc R U . . .
H6C H 0.4075 0.3115 0.8304 0.073 Uiso 1 1 calc R U . . .
C7 C 0.4263(3) 0.39722(18) 0.63860(17) 0.0470(8) Uani 1 1 d . . . . .
H7A H 0.4281 0.3952 0.5890 0.071 Uiso 1 1 calc R U . . .
H7B H 0.4730 0.4423 0.6589 0.071 Uiso 1 1 calc R U . . .
H7C H 0.3411 0.4015 0.6458 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6189(3) 0.28335(19) 0.58199(15) 0.0424(7) Uani 1 1 d . . . . .
H8A H 0.6140 0.2330 0.5587 0.064 Uiso 1 1 calc R U . . .
H8B H 0.7046 0.3003 0.5923 0.064 Uiso 1 1 calc R U . . .
H8C H 0.5703 0.3214 0.5519 0.064 Uiso 1 1 calc R U . . .
C9 C 0.7019(3) 0.15808(19) 0.69403(16) 0.0421(7) Uani 1 1 d . . . . .
H9A H 0.6922 0.1157 0.7258 0.063 Uiso 1 1 calc R U . . .
H9B H 0.7844 0.1801 0.7064 0.063 Uiso 1 1 calc R U . . .
H9C H 0.6902 0.1382 0.6466 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5604(3) 0.18777(19) 0.82166(15) 0.0437(7) Uani 1 1 d . . . . .
H10A H 0.4816 0.1846 0.8377 0.065 Uiso 1 1 calc R U . . .
H10B H 0.6204 0.2143 0.8565 0.065 Uiso 1 1 calc R U . . .
H10C H 0.5897 0.1354 0.8142 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1845(3) 0.2789(2) 0.53741(16) 0.0494(8) Uani 1 1 d . . . . .
H11A H 0.2633 0.3040 0.5546 0.074 Uiso 1 1 calc R U . . .
H11B H 0.1279 0.3167 0.5118 0.074 Uiso 1 1 calc R U . . .
H11C H 0.1970 0.2360 0.5067 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0622(3) 0.3246(2) 0.65859(18) 0.0555(9) Uani 1 1 d . . . . .
H12A H 0.0145 0.3052 0.6926 0.083 Uiso 1 1 calc R U . . .
H12B H 0.0103 0.3579 0.6252 0.083 Uiso 1 1 calc R U . . .
H12C H 0.1326 0.3543 0.6822 0.083 Uiso 1 1 calc R U . . .
C13 C -0.0251(3) 0.1890(2) 0.56977(18) 0.0522(8) Uani 1 1 d . . . . .
H13A H -0.0027 0.1397 0.5506 0.078 Uiso 1 1 calc R U . . .
H13B H -0.0693 0.2212 0.5325 0.078 Uiso 1 1 calc R U . . .
H13C H -0.0777 0.1791 0.6041 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1967(3) 0.1643(2) 0.81155(16) 0.0485(8) Uani 1 1 d . . . . .
H14A H 0.2774 0.1868 0.8290 0.073 Uiso 1 1 calc R U . . .
H14B H 0.1780 0.1246 0.8438 0.073 Uiso 1 1 calc R U . . .
H14C H 0.1341 0.2050 0.8072 0.073 Uiso 1 1 calc R U . . .
C15 C 0.0468(3) 0.0669(2) 0.70349(18) 0.0503(8) Uani 1 1 d . . . . .
H15A H -0.0207 0.1039 0.7027 0.075 Uiso 1 1 calc R U . . .
H15B H 0.0421 0.0272 0.7386 0.075 Uiso 1 1 calc R U . . .
H15C H 0.0404 0.0423 0.6581 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3182(3) 0.04268(19) 0.73672(17) 0.0468(8) Uani 1 1 d . . . . .
H16A H 0.3221 0.0185 0.6920 0.070 Uiso 1 1 calc R U . . .
H16B H 0.2981 0.0033 0.7689 0.070 Uiso 1 1 calc R U . . .
H16C H 0.3979 0.0659 0.7554 0.070 Uiso 1 1 calc R U . . .
N2 N 0.8872(2) 0.36586(14) 0.86057(11) 0.0336(5) Uani 1 1 d . . . . .
C17 C 0.8749(3) 0.41462(17) 0.79551(14) 0.0370(6) Uani 1 1 d . . . . .
H17A H 0.8773 0.4699 0.8091 0.044 Uiso 1 1 calc R U . . .
H17B H 0.9471 0.4047 0.7733 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7601(3) 0.4010(2) 0.74244(16) 0.0471(8) Uani 1 1 d . . . . .
H18A H 0.6864 0.4110 0.7633 0.056 Uiso 1 1 calc R U . . .
H18B H 0.7574 0.3465 0.7267 0.056 Uiso 1 1 calc R U . . .
C19 C 0.7609(3) 0.45477(19) 0.68161(15) 0.0467(8) Uani 1 1 d . . . . .
H19A H 0.6876 0.4454 0.6467 0.070 Uiso 1 1 calc R U . . .
H19B H 0.8345 0.4450 0.6615 0.070 Uiso 1 1 calc R U . . .
H19C H 0.7611 0.5087 0.6973 0.070 Uiso 1 1 calc R U . . .
C20 C 1.0038(2) 0.39049(17) 0.90810(14) 0.0354(6) Uani 1 1 d . . . . .
H20A H 1.0048 0.3662 0.9538 0.042 Uiso 1 1 calc R U . . .
H20B H 1.0009 0.4473 0.9145 0.042 Uiso 1 1 calc R U . . .
C21 C 1.1238(3) 0.37032(18) 0.88379(15) 0.0388(7) Uani 1 1 d . . . . .
H21A H 1.1334 0.3134 0.8820 0.047 Uiso 1 1 calc R U . . .
H21B H 1.1230 0.3913 0.8368 0.047 Uiso 1 1 calc R U . . .
C22 C 1.2295(3) 0.4051(2) 0.93394(17) 0.0469(8) Uani 1 1 d . . . . .
H22A H 1.3069 0.3935 0.9183 0.070 Uiso 1 1 calc R U . . .
H22B H 1.2311 0.3829 0.9800 0.070 Uiso 1 1 calc R U . . .
H22C H 1.2188 0.4613 0.9359 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8910(3) 0.28076(17) 0.84202(15) 0.0369(6) Uani 1 1 d . . . . .
H23A H 0.9518 0.2736 0.8111 0.044 Uiso 1 1 calc R U . . .
H23B H 0.8097 0.2657 0.8158 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9235(3) 0.22606(18) 0.90380(15) 0.0402(7) Uani 1 1 d . . . . .
H24A H 1.0104 0.2338 0.9254 0.048 Uiso 1 1 calc R U . . .
H24B H 0.8718 0.2383 0.9387 0.048 Uiso 1 1 calc R U . . .
C25 C 0.9040(3) 0.14267(18) 0.88164(17) 0.0449(7) Uani 1 1 d . . . . .
H25A H 0.9471 0.1323 0.8431 0.067 Uiso 1 1 calc R U . . .
H25B H 0.8161 0.1329 0.8670 0.067 Uiso 1 1 calc R U . . .
H25C H 0.9362 0.1086 0.9205 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7775(3) 0.37731(17) 0.89691(15) 0.0374(6) Uani 1 1 d . . . . .
H26A H 0.7053 0.3521 0.8687 0.045 Uiso 1 1 calc R U . . .
H26B H 0.7945 0.3498 0.9417 0.045 Uiso 1 1 calc R U . . .
C27 C 0.7428(3) 0.46046(18) 0.91057(16) 0.0405(7) Uani 1 1 d . . . . .
H27A H 0.7183 0.4886 0.8664 0.049 Uiso 1 1 calc R U . . .
H27B H 0.8135 0.4877 0.9382 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6359(3) 0.45704(19) 0.95013(17) 0.0440(7) Uani 1 1 d . . . . .
H28A H 0.5683 0.4274 0.9233 0.066 Uiso 1 1 calc R U . . .
H28B H 0.6079 0.5097 0.9576 0.066 Uiso 1 1 calc R U . . .
H28C H 0.6628 0.4318 0.9949 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N1 Fe1 1.983(2) . ?
N1 Si1 1.705(3) . ?
N1 Si2 1.694(3) . ?
Fe1 C1 2.379(3) . ?
Fe1 Cl1 2.3360(8) . ?
Fe1 C2 2.365(3) . ?
Fe1 C3 2.360(3) . ?
Fe1 C4 2.370(3) . ?
Fe1 C5 2.369(3) . ?
C1 C2 1.405(4) . ?
C1 C5 1.423(4) . ?
C1 C6 1.507(4) . ?
Si1 C11 1.873(3) . ?
Si1 C12 1.872(4) . ?
Si1 C13 1.883(4) . ?
Si2 C14 1.872(3) . ?
Si2 C15 1.881(3) . ?
Si2 C16 1.868(3) . ?
C2 C3 1.421(4) . ?
C2 C7 1.505(4) . ?
C3 C4 1.421(4) . ?
C3 C8 1.495(4) . ?
C4 C5 1.432(4) . ?
C4 C9 1.489(4) . ?
C5 C10 1.496(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2 C17 1.517(3) . ?
N2 C20 1.516(4) . ?
N2 C23 1.516(4) . ?
N2 C26 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.515(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.515(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.528(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.516(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.531(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.509(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.522(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
Si1 N1 Fe1 116.86(13) . . ?
Si2 N1 Fe1 114.39(13) . . ?
Si2 N1 Si1 128.75(15) . . ?
N1 Fe1 C1 104.04(10) . . ?
N1 Fe1 Cl1 106.19(7) . . ?
N1 Fe1 C2 118.04(10) . . ?
N1 Fe1 C3 152.21(11) . . ?
N1 Fe1 C4 155.28(10) . . ?
N1 Fe1 C5 120.34(10) . . ?
Cl1 Fe1 C1 149.59(8) . . ?
Cl1 Fe1 C2 126.77(8) . . ?
Cl1 Fe1 C3 94.94(8) . . ?
Cl1 Fe1 C4 92.23(7) . . ?
Cl1 Fe1 C5 121.49(8) . . ?
C2 Fe1 C1 34.44(10) . . ?
C2 Fe1 C4 58.04(11) . . ?
C2 Fe1 C5 58.02(10) . . ?
C3 Fe1 C1 57.82(10) . . ?
C3 Fe1 C2 34.99(10) . . ?
C3 Fe1 C4 34.96(11) . . ?
C3 Fe1 C5 58.36(10) . . ?
C4 Fe1 C1 57.92(10) . . ?
C5 Fe1 C1 34.87(10) . . ?
C5 Fe1 C4 35.18(10) . . ?
C2 C1 Fe1 72.26(17) . . ?
C2 C1 C5 108.6(3) . . ?
C2 C1 C6 125.8(3) . . ?
C5 C1 Fe1 72.20(16) . . ?
C5 C1 C6 125.5(3) . . ?
C6 C1 Fe1 123.7(2) . . ?
N1 Si1 C11 111.07(14) . . ?
N1 Si1 C12 112.43(15) . . ?
N1 Si1 C13 115.54(15) . . ?
C11 Si1 C13 103.60(15) . . ?
C12 Si1 C11 108.61(17) . . ?
C12 Si1 C13 104.96(17) . . ?
N1 Si2 C14 112.36(14) . . ?
N1 Si2 C15 114.47(14) . . ?
N1 Si2 C16 111.36(13) . . ?
C14 Si2 C15 104.98(16) . . ?
C16 Si2 C14 107.31(15) . . ?
C16 Si2 C15 105.81(16) . . ?
C1 C2 Fe1 73.29(18) . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 C7 125.1(3) . . ?
C3 C2 Fe1 72.28(17) . . ?
C3 C2 C7 126.2(3) . . ?
C7 C2 Fe1 125.6(2) . . ?
C2 C3 Fe1 72.72(17) . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 C8 128.2(3) . . ?
C4 C3 Fe1 72.92(17) . . ?
C4 C3 C8 123.8(3) . . ?
C8 C3 Fe1 122.3(2) . . ?
C3 C4 Fe1 72.11(17) . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 C9 125.0(3) . . ?
C5 C4 Fe1 72.38(16) . . ?
C5 C4 C9 127.1(3) . . ?
C9 C4 Fe1 121.6(2) . . ?
C1 C5 Fe1 72.93(16) . . ?
C1 C5 C4 107.3(3) . . ?
C1 C5 C10 126.1(3) . . ?
C4 C5 Fe1 72.45(16) . . ?
C4 C5 C10 126.5(3) . . ?
C10 C5 Fe1 123.2(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N2 C26 111.2(2) . . ?
C20 N2 C17 107.8(2) . . ?
C20 N2 C23 111.3(2) . . ?
C20 N2 C26 109.7(2) . . ?
C23 N2 C17 109.7(2) . . ?
C23 N2 C26 107.2(2) . . ?
N2 C17 H17A 108.3 . . ?
N2 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 N2 115.8(2) . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C17 C18 C19 109.2(3) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 108.3 . . ?
N2 C20 H20B 108.3 . . ?
N2 C20 C21 115.9(2) . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 C20 108.7(2) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 108.6 . . ?
N2 C23 H23B 108.6 . . ?
N2 C23 C24 114.8(2) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.0(2) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 108.1 . . ?
N2 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 N2 116.8(2) . . ?
C27 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
C26 C27 H27A 110.3 . . ?
C26 C27 H27B 110.3 . . ?
C26 C27 C28 107.1(2) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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 Si1 C11 18.8(2) . . . . ?
Fe1 N1 Si1 C12 -103.11(18) . . . . ?
Fe1 N1 Si1 C13 136.44(15) . . . . ?
Fe1 N1 Si2 C14 91.84(17) . . . . ?
Fe1 N1 Si2 C15 -148.54(15) . . . . ?
Fe1 N1 Si2 C16 -28.58(19) . . . . ?
Fe1 C1 C2 C3 -64.3(2) . . . . ?
Fe1 C1 C2 C7 122.2(3) . . . . ?
Fe1 C1 C5 C4 64.78(19) . . . . ?
Fe1 C1 C5 C10 -119.0(3) . . . . ?
Fe1 C2 C3 C4 -64.9(2) . . . . ?
Fe1 C2 C3 C8 117.9(3) . . . . ?
Fe1 C3 C4 C5 -64.0(2) . . . . ?
Fe1 C3 C4 C9 116.5(3) . . . . ?
Fe1 C4 C5 C1 -65.1(2) . . . . ?
Fe1 C4 C5 C10 118.6(3) . . . . ?
C1 C2 C3 Fe1 64.9(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C8 -177.2(3) . . . . ?
Si1 N1 Si2 C14 -88.0(2) . . . . ?
Si1 N1 Si2 C15 31.6(2) . . . . ?
Si1 N1 Si2 C16 151.56(19) . . . . ?
Si2 N1 Si1 C11 -161.31(19) . . . . ?
Si2 N1 Si1 C12 76.7(2) . . . . ?
Si2 N1 Si1 C13 -43.7(2) . . . . ?
C2 C1 C5 Fe1 -63.5(2) . . . . ?
C2 C1 C5 C4 1.2(3) . . . . ?
C2 C1 C5 C10 177.5(3) . . . . ?
C2 C3 C4 Fe1 64.8(2) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C9 -178.7(3) . . . . ?
C3 C4 C5 Fe1 63.9(2) . . . . ?
C3 C4 C5 C1 -1.2(3) . . . . ?
C3 C4 C5 C10 -177.5(3) . . . . ?
C5 C1 C2 Fe1 63.5(2) . . . . ?
C5 C1 C2 C3 -0.8(3) . . . . ?
C5 C1 C2 C7 -174.3(3) . . . . ?
C6 C1 C2 Fe1 -119.2(3) . . . . ?
C6 C1 C2 C3 176.5(3) . . . . ?
C6 C1 C2 C7 3.0(5) . . . . ?
C6 C1 C5 Fe1 119.2(3) . . . . ?
C6 C1 C5 C4 -176.1(3) . . . . ?
C6 C1 C5 C10 0.2(5) . . . . ?
C7 C2 C3 Fe1 -121.6(3) . . . . ?
C7 C2 C3 C4 173.4(3) . . . . ?
C7 C2 C3 C8 -3.7(5) . . . . ?
C8 C3 C4 Fe1 -117.9(3) . . . . ?
C8 C3 C4 C5 178.1(3) . . . . ?
C8 C3 C4 C9 -1.4(5) . . . . ?
C9 C4 C5 Fe1 -116.7(3) . . . . ?
C9 C4 C5 C1 178.2(3) . . . . ?
C9 C4 C5 C10 2.0(5) . . . . ?
N2 C17 C18 C19 179.1(2) . . . . ?
N2 C20 C21 C22 175.1(3) . . . . ?
N2 C23 C24 C25 170.3(2) . . . . ?
N2 C26 C27 C28 -177.2(2) . . . . ?
C17 N2 C20 C21 -68.4(3) . . . . ?
C17 N2 C23 C24 170.8(2) . . . . ?
C17 N2 C26 C27 -50.8(3) . . . . ?
C20 N2 C17 C18 -177.4(3) . . . . ?
C20 N2 C23 C24 51.6(3) . . . . ?
C20 N2 C26 C27 68.2(3) . . . . ?
C23 N2 C17 C18 61.2(3) . . . . ?
C23 N2 C20 C21 51.9(3) . . . . ?
C23 N2 C26 C27 -170.8(2) . . . . ?
C26 N2 C17 C18 -57.2(3) . . . . ?
C26 N2 C20 C21 170.4(2) . . . . ?
C26 N2 C23 C24 -68.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.716 0.000 0.000 274.5 47.0 ?
2 -0.843 0.500 0.500 274.5 47.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3010
_database_code_depnum_ccdc_archive 'CCDC 2421676'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H43 Fe N3 Si2'
_chemical_formula_sum            'C23 H43 Fe N3 Si2'
_chemical_formula_weight         473.63
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   18.9537(4)
_cell_length_b                   19.2088(4)
_cell_length_c                   29.7352(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.754(2)
_cell_angle_gamma                90
_cell_volume                     10699.8(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    67877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      1.39
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.8786
_exptl_absorpt_correction_T_min  0.5141
_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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -2 1 0.1120
2 2 -1 0.1690
-2 2 1 0.1470
4 -5 -2 0.1750
0 0 1 0.0570
0 0 -1 0.0520
-2 2 -5 0.0830

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30799
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.386
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 308 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.797
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                16368
_reflns_number_total             18847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_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 1.77, Darmstadt 2016
;
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.00115(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         18847
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.051
_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)+(0.1148P)²+31.1269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1910
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C34(H34), C35(H35), C37(H37),
 C38(H38), C57(H57), C58(H58), C60(H60), C61(H61), C80(H80), C81(H81), C83(H83),
  C84(H84)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,
 H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.39893(5) 0.65458(6) 0.63581(4) 0.0363(3) Uani 1 1 d . . . . .
Si1 Si 0.36533(12) 0.79232(12) 0.68537(7) 0.0384(5) Uani 1 1 d . . . . .
Si2 Si 0.34291(12) 0.79158(12) 0.58338(8) 0.0385(5) Uani 1 1 d . . . . .
N1 N 0.3681(4) 0.7517(4) 0.6342(2) 0.0380(15) Uani 1 1 d . . . . .
N2 N 0.3018(4) 0.5967(4) 0.6292(2) 0.0400(15) Uani 1 1 d . . . . .
N3 N 0.1190(4) 0.4711(4) 0.6110(3) 0.0540(19) Uani 1 1 d . . . . .
C1 C 0.5178(5) 0.6472(6) 0.6314(3) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.5089(4) 0.6236(5) 0.6746(3) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.4689(5) 0.5594(5) 0.6693(3) 0.0427(19) Uani 1 1 d . . . . .
C4 C 0.4551(5) 0.5453(5) 0.6225(3) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.4841(5) 0.5984(5) 0.5985(3) 0.045(2) Uani 1 1 d . . . . .
C6 C 0.5581(6) 0.7109(6) 0.6217(5) 0.068(3) Uani 1 1 d . . . . .
H6A H 0.564394 0.711098 0.589556 0.102 Uiso 1 1 calc R U . . .
H6B H 0.604992 0.711035 0.640848 0.102 Uiso 1 1 calc R U . . .
H6C H 0.531404 0.752481 0.628188 0.102 Uiso 1 1 calc R U . . .
C7 C 0.5423(6) 0.6535(6) 0.7193(4) 0.065(3) Uani 1 1 d . . . . .
H7A H 0.549344 0.703651 0.715888 0.098 Uiso 1 1 calc R U . . .
H7B H 0.588478 0.631033 0.729070 0.098 Uiso 1 1 calc R U . . .
H7C H 0.510874 0.645398 0.742040 0.098 Uiso 1 1 calc R U . . .
C8 C 0.4483(6) 0.5158(6) 0.7062(4) 0.063(3) Uani 1 1 d . . . . .
H8A H 0.443130 0.545246 0.732415 0.095 Uiso 1 1 calc R U . . .
H8B H 0.485364 0.480762 0.715219 0.095 Uiso 1 1 calc R U . . .
H8C H 0.402886 0.492531 0.695434 0.095 Uiso 1 1 calc R U . . .
C9 C 0.4161(6) 0.4826(6) 0.6014(4) 0.060(3) Uani 1 1 d . . . . .
H9A H 0.395488 0.456765 0.624683 0.091 Uiso 1 1 calc R U . . .
H9B H 0.449464 0.452495 0.588294 0.091 Uiso 1 1 calc R U . . .
H9C H 0.377833 0.497471 0.577349 0.091 Uiso 1 1 calc R U . . .
C10 C 0.4871(6) 0.5960(7) 0.5486(4) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.438543 0.592079 0.531782 0.103 Uiso 1 1 calc R U . . .
H10B H 0.515257 0.555630 0.541761 0.103 Uiso 1 1 calc R U . . .
H10C H 0.509337 0.638696 0.539399 0.103 Uiso 1 1 calc R U . . .
C11 C 0.2720(4) 0.5733(4) 0.6642(3) 0.0405(17) Uani 1 1 d . . . . .
H11 H 0.294288 0.585298 0.693993 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2117(5) 0.5331(5) 0.6602(3) 0.0444(19) Uani 1 1 d . . . . .
H12 H 0.192698 0.519121 0.686557 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1782(5) 0.5127(5) 0.6166(3) 0.0440(19) Uani 1 1 d . . . . .
C14 C 0.2087(5) 0.5367(5) 0.5797(3) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.188287 0.524797 0.549523 0.055 Uiso 1 1 calc R U . . .
C15 C 0.2688(5) 0.5781(5) 0.5876(3) 0.0435(18) Uani 1 1 d . . . . .
H15 H 0.288219 0.594568 0.561913 0.052 Uiso 1 1 calc R U . . .
C16 C 0.0828(6) 0.4563(6) 0.6487(4) 0.060(3) Uani 1 1 d . . . . .
H16A H 0.115048 0.431296 0.672199 0.089 Uiso 1 1 calc R U . . .
H16B H 0.040789 0.427348 0.638511 0.089 Uiso 1 1 calc R U . . .
H16C H 0.067657 0.499943 0.661385 0.089 Uiso 1 1 calc R U . . .
C17 C 0.0862(5) 0.4504(5) 0.5661(4) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.061444 0.490289 0.550355 0.084 Uiso 1 1 calc R U . . .
H17B H 0.051865 0.412921 0.568456 0.084 Uiso 1 1 calc R U . . .
H17C H 0.123059 0.433760 0.548837 0.084 Uiso 1 1 calc R U . . .
C18 C 0.3537(5) 0.7269(5) 0.7305(3) 0.050(2) Uani 1 1 d . . . . .
H18A H 0.306011 0.706159 0.723843 0.075 Uiso 1 1 calc R U . . .
H18B H 0.359210 0.749967 0.760187 0.075 Uiso 1 1 calc R U . . .
H18C H 0.389859 0.690281 0.730957 0.075 Uiso 1 1 calc R U . . .
C19 C 0.2882(5) 0.8550(5) 0.6847(3) 0.051(2) Uani 1 1 d . . . . .
H19A H 0.292194 0.892222 0.662650 0.076 Uiso 1 1 calc R U . . .
H19B H 0.289442 0.875302 0.715052 0.076 Uiso 1 1 calc R U . . .
H19C H 0.243097 0.830101 0.676039 0.076 Uiso 1 1 calc R U . . .
C20 C 0.4494(5) 0.8415(5) 0.7055(3) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.490717 0.812530 0.701933 0.078 Uiso 1 1 calc R U . . .
H20B H 0.451134 0.853690 0.737687 0.078 Uiso 1 1 calc R U . . .
H20C H 0.450402 0.884163 0.687528 0.078 Uiso 1 1 calc R U . . .
C21 C 0.2451(5) 0.7928(6) 0.5654(3) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.226299 0.745332 0.566361 0.082 Uiso 1 1 calc R U . . .
H21B H 0.234272 0.810954 0.534358 0.082 Uiso 1 1 calc R U . . .
H21C H 0.222908 0.822588 0.586065 0.082 Uiso 1 1 calc R U . . .
C22 C 0.3759(6) 0.8823(6) 0.5819(4) 0.063(3) Uani 1 1 d . . . . .
H22A H 0.353296 0.911084 0.602826 0.095 Uiso 1 1 calc R U . . .
H22B H 0.364060 0.900736 0.550900 0.095 Uiso 1 1 calc R U . . .
H22C H 0.427804 0.882926 0.591017 0.095 Uiso 1 1 calc R U . . .
C23 C 0.3791(6) 0.7457(6) 0.5368(3) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.431284 0.744252 0.543628 0.086 Uiso 1 1 calc R U . . .
H23B H 0.364685 0.770552 0.508055 0.086 Uiso 1 1 calc R U . . .
H23C H 0.360292 0.698096 0.534049 0.086 Uiso 1 1 calc R U . . .
Fe2 Fe 0.26421(5) 0.59861(6) 0.37697(4) 0.0365(3) Uani 1 1 d . . . . .
Si3 Si 0.32017(12) 0.46135(12) 0.42854(7) 0.0383(5) Uani 1 1 d . . . . .
Si4 Si 0.30296(12) 0.46354(12) 0.32660(7) 0.0379(5) Uani 1 1 d . . . . .
N4 N 0.2959(4) 0.5017(4) 0.3777(2) 0.0379(15) Uani 1 1 d . . . . .
N5 N 0.3608(4) 0.6566(4) 0.3857(2) 0.0390(15) Uani 1 1 d . . . . .
N6 N 0.5455(4) 0.7805(4) 0.4026(3) 0.0472(17) Uani 1 1 d . . . . .
C24 C 0.1779(5) 0.6557(5) 0.4120(3) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.1439(4) 0.6034(5) 0.3817(3) 0.048(2) Uani 1 1 d . . . . .
C26 C 0.1522(5) 0.6222(6) 0.3366(3) 0.050(2) Uani 1 1 d . . . . .
C27 C 0.1904(5) 0.6873(5) 0.3394(3) 0.046(2) Uani 1 1 d . . . . .
C28 C 0.2050(5) 0.7070(5) 0.3854(3) 0.048(2) Uani 1 1 d . . . . .
C29 C 0.1772(6) 0.6623(7) 0.4622(3) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.159012 0.619109 0.473734 0.099 Uiso 1 1 calc R U . . .
H29B H 0.146290 0.701190 0.467946 0.099 Uiso 1 1 calc R U . . .
H29C H 0.225807 0.670907 0.477739 0.099 Uiso 1 1 calc R U . . .
C30 C 0.1056(6) 0.5393(7) 0.3947(4) 0.068(3) Uani 1 1 d . . . . .
H30A H 0.131004 0.497570 0.386971 0.103 Uiso 1 1 calc R U . . .
H30B H 0.056770 0.538719 0.378089 0.103 Uiso 1 1 calc R U . . .
H30C H 0.104037 0.539863 0.427499 0.103 Uiso 1 1 calc R U . . .
C31 C 0.1186(5) 0.5867(6) 0.2941(4) 0.060(3) Uani 1 1 d . . . . .
H31A H 0.145947 0.597300 0.269473 0.090 Uiso 1 1 calc R U . . .
H31B H 0.069480 0.603256 0.285741 0.090 Uiso 1 1 calc R U . . .
H31C H 0.118454 0.536313 0.299123 0.090 Uiso 1 1 calc R U . . .
C32 C 0.2078(6) 0.7270(5) 0.2993(3) 0.054(2) Uani 1 1 d . . . . .
H32A H 0.240097 0.765470 0.309813 0.081 Uiso 1 1 calc R U . . .
H32B H 0.163756 0.745679 0.281913 0.081 Uiso 1 1 calc R U . . .
H32C H 0.230929 0.695960 0.279822 0.081 Uiso 1 1 calc R U . . .
C33 C 0.2444(6) 0.7705(5) 0.4037(3) 0.056(3) Uani 1 1 d . . . . .
H33A H 0.267466 0.761757 0.434997 0.084 Uiso 1 1 calc R U . . .
H33B H 0.210830 0.809409 0.403505 0.084 Uiso 1 1 calc R U . . .
H33C H 0.280693 0.782207 0.384777 0.084 Uiso 1 1 calc R U . . .
C34 C 0.3949(5) 0.6750(5) 0.4269(3) 0.0420(18) Uani 1 1 d . . . . .
H34 H 0.376114 0.658496 0.452802 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4552(4) 0.7160(5) 0.4344(3) 0.0425(19) Uani 1 1 d . . . . .
H35 H 0.475834 0.728016 0.464486 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4857(4) 0.7399(4) 0.3973(3) 0.0403(18) Uani 1 1 d . . . . .
C37 C 0.4505(5) 0.7209(4) 0.3539(3) 0.0423(18) Uani 1 1 d . . . . .
H37 H 0.468446 0.735527 0.327326 0.051 Uiso 1 1 calc R U . . .
C38 C 0.3905(4) 0.6814(4) 0.3507(3) 0.0405(18) Uani 1 1 d . . . . .
H38 H 0.367456 0.670291 0.320897 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5780(5) 0.8036(5) 0.4479(3) 0.051(2) Uani 1 1 d . . . . .
H39A H 0.542068 0.827488 0.462795 0.076 Uiso 1 1 calc R U . . .
H39B H 0.617336 0.835631 0.445188 0.076 Uiso 1 1 calc R U . . .
H39C H 0.596296 0.763179 0.466174 0.076 Uiso 1 1 calc R U . . .
C40 C 0.5813(6) 0.7961(6) 0.3643(4) 0.056(2) Uani 1 1 d . . . . .
H40A H 0.590232 0.752796 0.348723 0.084 Uiso 1 1 calc R U . . .
H40B H 0.626805 0.819268 0.375114 0.084 Uiso 1 1 calc R U . . .
H40C H 0.551202 0.826857 0.343204 0.084 Uiso 1 1 calc R U . . .
C41 C 0.2802(5) 0.5050(6) 0.4749(3) 0.052(2) Uani 1 1 d . . . . .
H41A H 0.294652 0.554042 0.476825 0.079 Uiso 1 1 calc R U . . .
H41B H 0.296943 0.481908 0.503937 0.079 Uiso 1 1 calc R U . . .
H41C H 0.228037 0.501990 0.468204 0.079 Uiso 1 1 calc R U . . .
C42 C 0.2875(6) 0.3693(6) 0.4276(3) 0.059(3) Uani 1 1 d . . . . .
H42A H 0.235253 0.368837 0.420854 0.089 Uiso 1 1 calc R U . . .
H42B H 0.302830 0.347789 0.457396 0.089 Uiso 1 1 calc R U . . .
H42C H 0.307297 0.343119 0.404168 0.089 Uiso 1 1 calc R U . . .
C43 C 0.4188(5) 0.4618(5) 0.4475(3) 0.049(2) Uani 1 1 d . . . . .
H43A H 0.442218 0.434708 0.426023 0.073 Uiso 1 1 calc R U . . .
H43B H 0.429510 0.441098 0.477850 0.073 Uiso 1 1 calc R U . . .
H43C H 0.436371 0.509840 0.448419 0.073 Uiso 1 1 calc R U . . .
C44 C 0.2232(5) 0.4077(5) 0.3049(3) 0.050(2) Uani 1 1 d . . . . .
H44A H 0.217989 0.371225 0.327158 0.075 Uiso 1 1 calc R U . . .
H44B H 0.230007 0.386337 0.275942 0.075 Uiso 1 1 calc R U . . .
H44C H 0.180106 0.436680 0.300266 0.075 Uiso 1 1 calc R U . . .
C45 C 0.3122(5) 0.5313(5) 0.2824(3) 0.048(2) Uani 1 1 d . . . . .
H45A H 0.279167 0.569740 0.285246 0.072 Uiso 1 1 calc R U . . .
H45B H 0.300873 0.510559 0.252026 0.072 Uiso 1 1 calc R U . . .
H45C H 0.361252 0.548903 0.286798 0.072 Uiso 1 1 calc R U . . .
C46 C 0.3828(5) 0.4057(5) 0.3284(3) 0.045(2) Uani 1 1 d . . . . .
H46A H 0.426221 0.432490 0.338777 0.068 Uiso 1 1 calc R U . . .
H46B H 0.384773 0.387162 0.297915 0.068 Uiso 1 1 calc R U . . .
H46C H 0.379219 0.367059 0.349488 0.068 Uiso 1 1 calc R U . . .
Fe3 Fe 0.45159(5) 0.21994(6) 0.63036(4) 0.0355(3) Uani 1 1 d . . . . .
Si5 Si 0.31914(12) 0.26794(12) 0.67577(7) 0.0387(5) Uani 1 1 d . . . . .
Si6 Si 0.30463(11) 0.25420(12) 0.57324(7) 0.0373(5) Uani 1 1 d . . . . .
N7 N 0.3525(4) 0.2519(4) 0.6266(2) 0.0385(15) Uani 1 1 d . . . . .
N8 N 0.5102(3) 0.3113(4) 0.6191(2) 0.0379(15) Uani 1 1 d . . . . .
N9 N 0.6481(4) 0.4776(4) 0.6029(2) 0.0437(16) Uani 1 1 d . . . . .
C47 C 0.5242(5) 0.1431(5) 0.6787(3) 0.047(2) Uani 1 1 d . . . . .
C48 C 0.4654(5) 0.1072(4) 0.6550(3) 0.0418(19) Uani 1 1 d . . . . .
C49 C 0.4703(5) 0.1078(4) 0.6080(3) 0.0396(18) Uani 1 1 d . . . . .
C50 C 0.5337(5) 0.1439(5) 0.6023(3) 0.0427(19) Uani 1 1 d . . . . .
C51 C 0.5662(5) 0.1651(5) 0.6463(3) 0.048(2) Uani 1 1 d . . . . .
C52 C 0.5435(7) 0.1501(6) 0.7291(4) 0.066(3) Uani 1 1 d . . . . .
H52A H 0.565495 0.195725 0.736443 0.099 Uiso 1 1 calc R U . . .
H52B H 0.577402 0.113361 0.740644 0.099 Uiso 1 1 calc R U . . .
H52C H 0.500407 0.145815 0.743381 0.099 Uiso 1 1 calc R U . . .
C53 C 0.4100(6) 0.0675(5) 0.6755(4) 0.057(2) Uani 1 1 d . . . . .
H53A H 0.402872 0.089288 0.704231 0.086 Uiso 1 1 calc R U . . .
H53B H 0.425921 0.019308 0.681130 0.086 Uiso 1 1 calc R U . . .
H53C H 0.364885 0.067859 0.654371 0.086 Uiso 1 1 calc R U . . .
C54 C 0.4213(5) 0.0702(5) 0.5714(3) 0.047(2) Uani 1 1 d . . . . .
H54A H 0.371934 0.074486 0.577128 0.071 Uiso 1 1 calc R U . . .
H54B H 0.434567 0.020878 0.571359 0.071 Uiso 1 1 calc R U . . .
H54C H 0.425450 0.090720 0.541700 0.071 Uiso 1 1 calc R U . . .
C55 C 0.5608(5) 0.1546(5) 0.5585(3) 0.052(2) Uani 1 1 d . . . . .
H55A H 0.520526 0.163436 0.534318 0.077 Uiso 1 1 calc R U . . .
H55B H 0.586416 0.112896 0.551079 0.077 Uiso 1 1 calc R U . . .
H55C H 0.593226 0.194649 0.561177 0.077 Uiso 1 1 calc R U . . .
C56 C 0.6367(5) 0.2051(6) 0.6571(4) 0.060(3) Uani 1 1 d . . . . .
H56A H 0.650366 0.222983 0.628765 0.090 Uiso 1 1 calc R U . . .
H56B H 0.673998 0.173795 0.671865 0.090 Uiso 1 1 calc R U . . .
H56C H 0.630752 0.244032 0.677448 0.090 Uiso 1 1 calc R U . . .
C57 C 0.5356(5) 0.3553(4) 0.6534(3) 0.0422(18) Uani 1 1 d . . . . .
H57 H 0.521271 0.347378 0.682252 0.051 Uiso 1 1 calc R U . . .
C58 C 0.5803(5) 0.4104(4) 0.6498(3) 0.0396(17) Uani 1 1 d . . . . .
H58 H 0.595891 0.439044 0.675380 0.048 Uiso 1 1 calc R U . . .
C59 C 0.6025(4) 0.4239(4) 0.6083(3) 0.0374(17) Uani 1 1 d . . . . .
C60 C 0.5760(5) 0.3796(4) 0.5719(3) 0.0412(18) Uani 1 1 d . . . . .
H60 H 0.588840 0.386930 0.542628 0.049 Uiso 1 1 calc R U . . .
C61 C 0.5315(5) 0.3259(5) 0.5791(3) 0.0430(19) Uani 1 1 d . . . . .
H61 H 0.514412 0.296824 0.553915 0.052 Uiso 1 1 calc R U . . .
C62 C 0.6701(6) 0.5262(5) 0.6401(3) 0.051(2) Uani 1 1 d . . . . .
H62A H 0.628063 0.550705 0.647650 0.076 Uiso 1 1 calc R U . . .
H62B H 0.703746 0.559990 0.630759 0.076 Uiso 1 1 calc R U . . .
H62C H 0.693129 0.500524 0.666825 0.076 Uiso 1 1 calc R U . . .
C63 C 0.6722(6) 0.4896(5) 0.5600(3) 0.053(2) Uani 1 1 d . . . . .
H63A H 0.701171 0.450000 0.552766 0.080 Uiso 1 1 calc R U . . .
H63B H 0.701075 0.532125 0.561809 0.080 Uiso 1 1 calc R U . . .
H63C H 0.630882 0.494797 0.536036 0.080 Uiso 1 1 calc R U . . .
C64 C 0.3938(5) 0.2817(6) 0.7240(3) 0.058(3) Uani 1 1 d . . . . .
H64A H 0.430888 0.246626 0.722562 0.087 Uiso 1 1 calc R U . . .
H64B H 0.375421 0.277433 0.752949 0.087 Uiso 1 1 calc R U . . .
H64C H 0.414007 0.328287 0.721673 0.087 Uiso 1 1 calc R U . . .
C65 C 0.2636(5) 0.1941(5) 0.6926(3) 0.050(2) Uani 1 1 d . . . . .
H65A H 0.223543 0.185483 0.668328 0.074 Uiso 1 1 calc R U . . .
H65B H 0.245352 0.206202 0.720729 0.074 Uiso 1 1 calc R U . . .
H65C H 0.293114 0.152065 0.697648 0.074 Uiso 1 1 calc R U . . .
C66 C 0.2614(6) 0.3468(5) 0.6744(3) 0.055(2) Uani 1 1 d . . . . .
H66A H 0.288620 0.387851 0.667637 0.082 Uiso 1 1 calc R U . . .
H66B H 0.245528 0.352668 0.703990 0.082 Uiso 1 1 calc R U . . .
H66C H 0.219745 0.341179 0.650719 0.082 Uiso 1 1 calc R U . . .
C67 C 0.2427(5) 0.1777(6) 0.5617(3) 0.053(2) Uani 1 1 d . . . . .
H67A H 0.270705 0.134810 0.562070 0.079 Uiso 1 1 calc R U . . .
H67B H 0.213417 0.183279 0.531740 0.079 Uiso 1 1 calc R U . . .
H67C H 0.211651 0.175287 0.585129 0.079 Uiso 1 1 calc R U . . .
C68 C 0.2468(5) 0.3324(6) 0.5599(3) 0.055(2) Uani 1 1 d . . . . .
H68A H 0.207501 0.331057 0.577846 0.082 Uiso 1 1 calc R U . . .
H68B H 0.227405 0.332713 0.527449 0.082 Uiso 1 1 calc R U . . .
H68C H 0.275195 0.374645 0.567531 0.082 Uiso 1 1 calc R U . . .
C69 C 0.3665(4) 0.2529(5) 0.5295(3) 0.0412(18) Uani 1 1 d . . . . .
H69A H 0.391114 0.297824 0.529637 0.062 Uiso 1 1 calc R U . . .
H69B H 0.338922 0.244661 0.499355 0.062 Uiso 1 1 calc R U . . .
H69C H 0.401726 0.215698 0.536769 0.062 Uiso 1 1 calc R U . . .
Fe4 Fe 0.70609(5) 0.53075(6) 0.36820(4) 0.0357(3) Uani 1 1 d . . . . .
Si7 Si 0.85406(12) 0.49311(12) 0.42192(8) 0.0394(5) Uani 1 1 d . . . . .
Si8 Si 0.83339(12) 0.47645(12) 0.31935(8) 0.0403(5) Uani 1 1 d . . . . .
N10 N 0.8043(4) 0.4954(3) 0.3692(2) 0.0377(15) Uani 1 1 d . . . . .
N11 N 0.6455(4) 0.4398(3) 0.3783(2) 0.0378(15) Uani 1 1 d . . . . .
N12 N 0.5115(4) 0.2714(4) 0.3933(3) 0.0467(18) Uani 1 1 d . . . . .
C70 C 0.6291(5) 0.6077(4) 0.3997(3) 0.0387(17) Uani 1 1 d . . . . .
C71 C 0.5931(4) 0.5900(4) 0.3561(3) 0.0422(19) Uani 1 1 d . . . . .
C72 C 0.6344(5) 0.6126(5) 0.3233(3) 0.0423(19) Uani 1 1 d . . . . .
C73 C 0.6963(5) 0.6458(4) 0.3469(3) 0.0396(18) Uani 1 1 d . . . . .
C74 C 0.6939(4) 0.6432(4) 0.3932(3) 0.0338(16) Uani 1 1 d . . . . .
C75 C 0.6033(5) 0.5990(5) 0.4446(3) 0.046(2) Uani 1 1 d . . . . .
H75A H 0.564950 0.564241 0.441593 0.069 Uiso 1 1 calc R U . . .
H75B H 0.585107 0.643557 0.454037 0.069 Uiso 1 1 calc R U . . .
H75C H 0.642835 0.583359 0.467491 0.069 Uiso 1 1 calc R U . . .
C76 C 0.5223(5) 0.5528(5) 0.3458(4) 0.056(3) Uani 1 1 d . . . . .
H76A H 0.528577 0.509268 0.329654 0.085 Uiso 1 1 calc R U . . .
H76B H 0.487966 0.582549 0.326686 0.085 Uiso 1 1 calc R U . . .
H76C H 0.504451 0.542417 0.374292 0.085 Uiso 1 1 calc R U . . .
C77 C 0.6115(6) 0.6084(6) 0.2731(3) 0.055(2) Uani 1 1 d . . . . .
H77A H 0.650245 0.624655 0.257435 0.082 Uiso 1 1 calc R U . . .
H77B H 0.569277 0.637765 0.264510 0.082 Uiso 1 1 calc R U . . .
H77C H 0.599744 0.560066 0.264510 0.082 Uiso 1 1 calc R U . . .
C78 C 0.7537(6) 0.6813(5) 0.3251(3) 0.051(2) Uani 1 1 d . . . . .
H78A H 0.800176 0.674077 0.343944 0.077 Uiso 1 1 calc R U . . .
H78B H 0.743577 0.731244 0.322288 0.077 Uiso 1 1 calc R U . . .
H78C H 0.754500 0.661457 0.294769 0.077 Uiso 1 1 calc R U . . .
C79 C 0.7429(5) 0.6779(5) 0.4306(3) 0.0442(19) Uani 1 1 d . . . . .
H79A H 0.754479 0.645522 0.456090 0.066 Uiso 1 1 calc R U . . .
H79B H 0.719607 0.719294 0.440760 0.066 Uiso 1 1 calc R U . . .
H79C H 0.786910 0.691669 0.419357 0.066 Uiso 1 1 calc R U . . .
C80 C 0.6224(4) 0.4252(4) 0.4174(3) 0.0388(17) Uani 1 1 d . . . . .
H80 H 0.637174 0.455283 0.442386 0.047 Uiso 1 1 calc R U . . .
C81 C 0.5792(4) 0.3703(4) 0.4244(3) 0.0409(18) Uani 1 1 d . . . . .
H81 H 0.565730 0.363046 0.453528 0.049 Uiso 1 1 calc R U . . .
C82 C 0.5552(4) 0.3251(4) 0.3885(3) 0.0372(17) Uani 1 1 d . . . . .
C83 C 0.5793(4) 0.3389(4) 0.3471(3) 0.0401(17) Uani 1 1 d . . . . .
H83 H 0.565378 0.309603 0.321521 0.048 Uiso 1 1 calc R U . . .
C84 C 0.6231(4) 0.3949(4) 0.3437(3) 0.0392(17) Uani 1 1 d . . . . .
H84 H 0.638874 0.402861 0.315283 0.047 Uiso 1 1 calc R U . . .
C85 C 0.4844(6) 0.2589(6) 0.4359(4) 0.057(2) Uani 1 1 d . . . . .
H85A H 0.523953 0.245235 0.459459 0.085 Uiso 1 1 calc R U . . .
H85B H 0.448819 0.221553 0.431627 0.085 Uiso 1 1 calc R U . . .
H85C H 0.462323 0.301541 0.445354 0.085 Uiso 1 1 calc R U . . .
C86 C 0.4913(5) 0.2223(5) 0.3557(3) 0.048(2) Uani 1 1 d . . . . .
H86A H 0.467084 0.247447 0.329102 0.072 Uiso 1 1 calc R U . . .
H86B H 0.459019 0.186949 0.364971 0.072 Uiso 1 1 calc R U . . .
H86C H 0.534193 0.199618 0.348042 0.072 Uiso 1 1 calc R U . . .
C87 C 0.7956(5) 0.4873(5) 0.4673(3) 0.046(2) Uani 1 1 d . . . . .
H87A H 0.761947 0.526322 0.464196 0.070 Uiso 1 1 calc R U . . .
H87B H 0.825272 0.489148 0.497327 0.070 Uiso 1 1 calc R U . . .
H87C H 0.769096 0.443309 0.464178 0.070 Uiso 1 1 calc R U . . .
C88 C 0.9163(6) 0.4177(6) 0.4322(4) 0.060(3) Uani 1 1 d . . . . .
H88A H 0.889897 0.374396 0.424324 0.090 Uiso 1 1 calc R U . . .
H88B H 0.937562 0.416547 0.464352 0.090 Uiso 1 1 calc R U . . .
H88C H 0.954092 0.422435 0.413291 0.090 Uiso 1 1 calc R U . . .
C89 C 0.9114(5) 0.5712(5) 0.4339(3) 0.049(2) Uani 1 1 d . . . . .
H89A H 0.943922 0.574518 0.411293 0.073 Uiso 1 1 calc R U . . .
H89B H 0.939175 0.567361 0.464369 0.073 Uiso 1 1 calc R U . . .
H89C H 0.881380 0.612921 0.432219 0.073 Uiso 1 1 calc R U . . .
C90 C 0.8706(7) 0.3865(6) 0.3172(4) 0.066(3) Uani 1 1 d . . . . .
H90A H 0.918742 0.385024 0.334838 0.099 Uiso 1 1 calc R U . . .
H90B H 0.872861 0.373780 0.285572 0.099 Uiso 1 1 calc R U . . .
H90C H 0.839818 0.353488 0.330235 0.099 Uiso 1 1 calc R U . . .
C91 C 0.9054(6) 0.5368(6) 0.3066(4) 0.062(3) Uani 1 1 d . . . . .
H91A H 0.888920 0.585044 0.307520 0.093 Uiso 1 1 calc R U . . .
H91B H 0.916962 0.526536 0.276242 0.093 Uiso 1 1 calc R U . . .
H91C H 0.948145 0.530382 0.329312 0.093 Uiso 1 1 calc R U . . .
C92 C 0.7602(6) 0.4830(6) 0.2697(3) 0.055(2) Uani 1 1 d . . . . .
H92A H 0.727728 0.443348 0.269957 0.083 Uiso 1 1 calc R U . . .
H92B H 0.780725 0.482735 0.241417 0.083 Uiso 1 1 calc R U . . .
H92C H 0.733704 0.526433 0.271815 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.954(7) . ?
Fe1 N2 2.134(7) . ?
Fe1 C1 2.280(9) . ?
Fe1 C2 2.303(7) . ?
Fe1 C3 2.385(8) . ?
Fe1 C4 2.412(8) . ?
Fe1 C5 2.355(9) . ?
Si1 N1 1.716(7) . ?
Si1 C18 1.876(10) . ?
Si1 C19 1.892(10) . ?
Si1 C20 1.871(9) . ?
Si2 N1 1.697(7) . ?
Si2 C21 1.850(10) . ?
Si2 C22 1.854(10) . ?
Si2 C23 1.859(11) . ?
N2 C11 1.337(11) . ?
N2 C15 1.346(11) . ?
N3 C13 1.366(12) . ?
N3 C16 1.431(14) . ?
N3 C17 1.441(13) . ?
C1 C2 1.396(14) . ?
C1 C5 1.434(14) . ?
C1 C6 1.496(15) . ?
C2 C3 1.443(14) . ?
C2 C7 1.494(12) . ?
C3 C4 1.400(12) . ?
C3 C8 1.480(14) . ?
C4 C5 1.404(14) . ?
C4 C9 1.501(14) . ?
C5 C10 1.495(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.369(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(13) . ?
C13 C14 1.395(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(12) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Fe2 N4 1.955(8) . ?
Fe2 N5 2.124(8) . ?
Fe2 C24 2.343(9) . ?
Fe2 C25 2.307(9) . ?
Fe2 C26 2.319(8) . ?
Fe2 C27 2.374(8) . ?
Fe2 C28 2.396(9) . ?
Si3 N4 1.698(7) . ?
Si3 C41 1.870(10) . ?
Si3 C42 1.872(11) . ?
Si3 C43 1.868(9) . ?
Si4 N4 1.711(7) . ?
Si4 C44 1.885(9) . ?
Si4 C45 1.877(10) . ?
Si4 C46 1.872(9) . ?
N5 C34 1.343(11) . ?
N5 C38 1.345(11) . ?
N6 C36 1.364(11) . ?
N6 C39 1.463(12) . ?
N6 C40 1.443(13) . ?
C24 C25 1.435(14) . ?
C24 C28 1.409(15) . ?
C24 C29 1.500(13) . ?
C25 C26 1.420(14) . ?
C25 C30 1.511(15) . ?
C26 C27 1.441(15) . ?
C26 C31 1.490(13) . ?
C27 C28 1.406(12) . ?
C27 C32 1.494(13) . ?
C28 C33 1.491(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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 0.9500 . ?
C34 C35 1.378(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(13) . ?
C36 C37 1.406(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.358(13) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Fe3 N7 1.963(7) . ?
Fe3 N8 2.129(7) . ?
Fe3 C47 2.352(8) . ?
Fe3 C48 2.288(8) . ?
Fe3 C49 2.298(8) . ?
Fe3 C50 2.376(8) . ?
Fe3 C51 2.395(9) . ?
Si5 N7 1.708(8) . ?
Si5 C64 1.873(9) . ?
Si5 C65 1.879(10) . ?
Si5 C66 1.865(9) . ?
Si6 N7 1.703(7) . ?
Si6 C67 1.879(10) . ?
Si6 C68 1.867(9) . ?
Si6 C69 1.879(9) . ?
N8 C57 1.357(11) . ?
N8 C61 1.343(11) . ?
N9 C59 1.369(11) . ?
N9 C62 1.458(11) . ?
N9 C63 1.441(12) . ?
C47 C48 1.405(13) . ?
C47 C51 1.402(14) . ?
C47 C52 1.496(13) . ?
C48 C49 1.415(12) . ?
C48 C53 1.500(14) . ?
C49 C50 1.420(13) . ?
C49 C54 1.506(12) . ?
C50 C51 1.418(13) . ?
C50 C55 1.486(13) . ?
C51 C56 1.532(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.370(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(12) . ?
C59 C60 1.407(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.371(13) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
Fe4 N10 1.977(7) . ?
Fe4 N11 2.137(7) . ?
Fe4 C70 2.368(8) . ?
Fe4 C71 2.403(8) . ?
Fe4 C72 2.356(8) . ?
Fe4 C73 2.298(7) . ?
Fe4 C74 2.307(7) . ?
Si7 N10 1.703(7) . ?
Si7 C87 1.875(10) . ?
Si7 C88 1.864(10) . ?
Si7 C89 1.854(9) . ?
Si8 N10 1.698(8) . ?
Si8 C90 1.872(11) . ?
Si8 C91 1.874(11) . ?
Si8 C92 1.870(9) . ?
N11 C80 1.331(11) . ?
N11 C84 1.360(11) . ?
N12 C82 1.344(11) . ?
N12 C85 1.458(13) . ?
N12 C86 1.468(12) . ?
C70 C71 1.411(11) . ?
C70 C74 1.442(12) . ?
C70 C75 1.500(12) . ?
C71 C72 1.410(13) . ?
C71 C76 1.510(12) . ?
C72 C73 1.422(12) . ?
C72 C77 1.490(12) . ?
C73 C74 1.385(12) . ?
C73 C78 1.512(13) . ?
C74 C79 1.493(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
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 . ?
C80 H80 0.9500 . ?
C80 C81 1.370(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.400(12) . ?
C82 C83 1.401(12) . ?
C83 H83 0.9500 . ?
C83 C84 1.373(12) . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?

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 104.1(3) . . ?
N1 Fe1 C1 110.7(3) . . ?
N1 Fe1 C2 120.3(3) . . ?
N1 Fe1 C3 152.5(3) . . ?
N1 Fe1 C4 164.8(3) . . ?
N1 Fe1 C5 130.6(3) . . ?
N2 Fe1 C1 143.9(3) . . ?
N2 Fe1 C2 127.9(3) . . ?
N2 Fe1 C3 93.3(3) . . ?
N2 Fe1 C4 85.9(3) . . ?
N2 Fe1 C5 111.2(3) . . ?
C1 Fe1 C2 35.5(3) . . ?
C1 Fe1 C3 59.0(3) . . ?
C1 Fe1 C4 58.2(4) . . ?
C1 Fe1 C5 36.0(3) . . ?
C2 Fe1 C3 35.8(3) . . ?
C2 Fe1 C4 57.9(3) . . ?
C2 Fe1 C5 59.0(3) . . ?
C3 Fe1 C4 33.9(3) . . ?
C5 Fe1 C3 57.8(3) . . ?
C5 Fe1 C4 34.2(3) . . ?
N1 Si1 C18 110.6(4) . . ?
N1 Si1 C19 114.0(4) . . ?
N1 Si1 C20 112.0(4) . . ?
C18 Si1 C19 105.1(5) . . ?
C20 Si1 C18 107.2(4) . . ?
C20 Si1 C19 107.5(5) . . ?
N1 Si2 C21 113.3(4) . . ?
N1 Si2 C22 113.3(4) . . ?
N1 Si2 C23 111.4(4) . . ?
C21 Si2 C22 108.0(5) . . ?
C21 Si2 C23 104.9(5) . . ?
C22 Si2 C23 105.3(6) . . ?
Si1 N1 Fe1 117.5(4) . . ?
Si2 N1 Fe1 119.6(4) . . ?
Si2 N1 Si1 122.8(4) . . ?
C11 N2 Fe1 124.3(6) . . ?
C11 N2 C15 115.7(8) . . ?
C15 N2 Fe1 119.8(6) . . ?
C13 N3 C16 120.2(9) . . ?
C13 N3 C17 120.4(9) . . ?
C16 N3 C17 118.8(9) . . ?
C2 C1 Fe1 73.1(5) . . ?
C2 C1 C5 108.3(9) . . ?
C2 C1 C6 125.5(10) . . ?
C5 C1 Fe1 74.8(5) . . ?
C5 C1 C6 126.2(10) . . ?
C6 C1 Fe1 119.9(7) . . ?
C1 C2 Fe1 71.4(5) . . ?
C1 C2 C3 108.0(8) . . ?
C1 C2 C7 126.7(10) . . ?
C3 C2 Fe1 75.2(4) . . ?
C3 C2 C7 124.8(9) . . ?
C7 C2 Fe1 125.0(7) . . ?
C2 C3 Fe1 69.0(4) . . ?
C2 C3 C8 126.5(9) . . ?
C4 C3 Fe1 74.1(5) . . ?
C4 C3 C2 106.9(8) . . ?
C4 C3 C8 126.6(9) . . ?
C8 C3 Fe1 123.4(6) . . ?
C3 C4 Fe1 71.9(5) . . ?
C3 C4 C5 109.6(8) . . ?
C3 C4 C9 125.2(10) . . ?
C5 C4 Fe1 70.6(5) . . ?
C5 C4 C9 125.1(9) . . ?
C9 C4 Fe1 124.5(6) . . ?
C1 C5 Fe1 69.2(5) . . ?
C1 C5 C10 128.2(10) . . ?
C4 C5 Fe1 75.1(5) . . ?
C4 C5 C1 107.1(8) . . ?
C4 C5 C10 124.1(10) . . ?
C10 C5 Fe1 127.9(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 117.7 . . ?
N2 C11 C12 124.6(8) . . ?
C12 C11 H11 117.7 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(9) . . ?
C13 C12 H12 120.3 . . ?
N3 C13 C12 121.5(9) . . ?
N3 C13 C14 121.9(9) . . ?
C14 C13 C12 116.6(8) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(8) . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C14 124.4(9) . . ?
N2 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 Fe2 N5 103.9(3) . . ?
N4 Fe2 C24 132.5(3) . . ?
N4 Fe2 C25 110.0(3) . . ?
N4 Fe2 C26 116.6(3) . . ?
N4 Fe2 C27 147.8(3) . . ?
N4 Fe2 C28 166.9(3) . . ?
N5 Fe2 C24 110.3(3) . . ?
N5 Fe2 C25 144.4(3) . . ?
N5 Fe2 C26 131.7(3) . . ?
N5 Fe2 C27 96.7(3) . . ?
N5 Fe2 C28 86.6(3) . . ?
C24 Fe2 C27 58.1(3) . . ?
C24 Fe2 C28 34.6(3) . . ?
C25 Fe2 C24 35.9(4) . . ?
C25 Fe2 C26 35.7(3) . . ?
C25 Fe2 C27 58.8(3) . . ?
C25 Fe2 C28 58.4(4) . . ?
C26 Fe2 C24 59.5(3) . . ?
C26 Fe2 C27 35.7(4) . . ?
C26 Fe2 C28 58.5(3) . . ?
C27 Fe2 C28 34.3(3) . . ?
N4 Si3 C41 111.5(4) . . ?
N4 Si3 C42 111.9(4) . . ?
N4 Si3 C43 112.9(4) . . ?
C41 Si3 C42 105.3(5) . . ?
C43 Si3 C41 106.0(4) . . ?
C43 Si3 C42 108.8(5) . . ?
N4 Si4 C44 112.4(4) . . ?
N4 Si4 C45 110.7(4) . . ?
N4 Si4 C46 113.7(4) . . ?
C45 Si4 C44 108.0(4) . . ?
C46 Si4 C44 106.0(4) . . ?
C46 Si4 C45 105.7(4) . . ?
Si3 N4 Fe2 119.1(4) . . ?
Si3 N4 Si4 123.2(5) . . ?
Si4 N4 Fe2 117.6(4) . . ?
C34 N5 Fe2 122.4(6) . . ?
C34 N5 C38 114.4(8) . . ?
C38 N5 Fe2 123.1(5) . . ?
C36 N6 C39 120.4(8) . . ?
C36 N6 C40 120.6(8) . . ?
C40 N6 C39 118.7(8) . . ?
C25 C24 Fe2 70.7(5) . . ?
C25 C24 C29 127.8(10) . . ?
C28 C24 Fe2 74.8(5) . . ?
C28 C24 C25 107.6(8) . . ?
C28 C24 C29 124.1(10) . . ?
C29 C24 Fe2 126.5(6) . . ?
C24 C25 Fe2 73.4(5) . . ?
C24 C25 C30 126.7(9) . . ?
C26 C25 Fe2 72.6(5) . . ?
C26 C25 C24 108.2(9) . . ?
C26 C25 C30 125.1(10) . . ?
C30 C25 Fe2 120.1(7) . . ?
C25 C26 Fe2 71.7(5) . . ?
C25 C26 C27 107.1(8) . . ?
C25 C26 C31 126.2(10) . . ?
C27 C26 Fe2 74.2(5) . . ?
C27 C26 C31 126.2(9) . . ?
C31 C26 Fe2 126.0(7) . . ?
C26 C27 Fe2 70.1(5) . . ?
C26 C27 C32 124.6(8) . . ?
C28 C27 Fe2 73.7(5) . . ?
C28 C27 C26 108.1(9) . . ?
C28 C27 C32 127.2(10) . . ?
C32 C27 Fe2 123.8(6) . . ?
C24 C28 Fe2 70.6(5) . . ?
C24 C28 C33 124.8(9) . . ?
C27 C28 Fe2 72.0(5) . . ?
C27 C28 C24 109.0(9) . . ?
C27 C28 C33 126.2(10) . . ?
C33 C28 Fe2 122.2(6) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 H34 117.7 . . ?
N5 C34 C35 124.7(8) . . ?
C35 C34 H34 117.7 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(8) . . ?
C36 C35 H35 120.2 . . ?
N6 C36 C35 122.1(8) . . ?
N6 C36 C37 121.6(8) . . ?
C35 C36 C37 116.3(8) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.0(8) . . ?
C38 C37 H37 120.5 . . ?
N5 C38 C37 126.0(8) . . ?
N5 C38 H38 117.0 . . ?
C37 C38 H38 117.0 . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 Fe3 N8 104.5(3) . . ?
N7 Fe3 C47 134.2(3) . . ?
N7 Fe3 C48 112.1(3) . . ?
N7 Fe3 C49 117.7(3) . . ?
N7 Fe3 C50 147.6(3) . . ?
N7 Fe3 C51 168.5(3) . . ?
N8 Fe3 C47 110.0(3) . . ?
N8 Fe3 C48 142.5(3) . . ?
N8 Fe3 C49 128.3(3) . . ?
N8 Fe3 C50 93.8(3) . . ?
N8 Fe3 C51 85.1(3) . . ?
C47 Fe3 C50 58.3(3) . . ?
C47 Fe3 C51 34.3(3) . . ?
C48 Fe3 C47 35.2(3) . . ?
C48 Fe3 C49 35.9(3) . . ?
C48 Fe3 C50 58.8(3) . . ?
C48 Fe3 C51 57.6(3) . . ?
C49 Fe3 C47 59.1(3) . . ?
C49 Fe3 C50 35.3(3) . . ?
C49 Fe3 C51 58.0(3) . . ?
C50 Fe3 C51 34.6(3) . . ?
N7 Si5 C64 110.3(4) . . ?
N7 Si5 C65 112.8(4) . . ?
N7 Si5 C66 114.8(4) . . ?
C64 Si5 C65 106.9(5) . . ?
C66 Si5 C64 105.9(5) . . ?
C66 Si5 C65 105.6(5) . . ?
N7 Si6 C67 112.3(4) . . ?
N7 Si6 C68 115.5(4) . . ?
N7 Si6 C69 110.1(4) . . ?
C68 Si6 C67 105.1(5) . . ?
C68 Si6 C69 105.8(4) . . ?
C69 Si6 C67 107.6(4) . . ?
Si5 N7 Fe3 118.9(3) . . ?
Si6 N7 Fe3 115.5(4) . . ?
Si6 N7 Si5 125.4(4) . . ?
C57 N8 Fe3 122.0(6) . . ?
C61 N8 Fe3 123.1(6) . . ?
C61 N8 C57 114.6(7) . . ?
C59 N9 C62 120.5(8) . . ?
C59 N9 C63 120.9(7) . . ?
C63 N9 C62 118.5(8) . . ?
C48 C47 Fe3 69.9(4) . . ?
C48 C47 C52 126.9(10) . . ?
C51 C47 Fe3 74.5(5) . . ?
C51 C47 C48 107.1(8) . . ?
C51 C47 C52 125.7(9) . . ?
C52 C47 Fe3 126.0(7) . . ?
C47 C48 Fe3 74.9(5) . . ?
C47 C48 C49 108.8(8) . . ?
C47 C48 C53 126.8(9) . . ?
C49 C48 Fe3 72.4(5) . . ?
C49 C48 C53 124.0(9) . . ?
C53 C48 Fe3 124.0(6) . . ?
C48 C49 Fe3 71.7(5) . . ?
C48 C49 C50 107.8(8) . . ?
C48 C49 C54 125.8(8) . . ?
C50 C49 Fe3 75.3(5) . . ?
C50 C49 C54 126.0(8) . . ?
C54 C49 Fe3 123.6(6) . . ?
C49 C50 Fe3 69.3(5) . . ?
C49 C50 C55 125.7(8) . . ?
C51 C50 Fe3 73.5(5) . . ?
C51 C50 C49 106.6(8) . . ?
C51 C50 C55 127.6(9) . . ?
C55 C50 Fe3 123.7(6) . . ?
C47 C51 Fe3 71.1(5) . . ?
C47 C51 C50 109.5(8) . . ?
C47 C51 C56 125.1(9) . . ?
C50 C51 Fe3 72.0(5) . . ?
C50 C51 C56 125.3(9) . . ?
C56 C51 Fe3 123.8(6) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N8 C57 H57 117.4 . . ?
N8 C57 C58 125.1(8) . . ?
C58 C57 H57 117.4 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.4(8) . . ?
C59 C58 H58 120.3 . . ?
N9 C59 C58 121.7(7) . . ?
N9 C59 C60 121.7(8) . . ?
C58 C59 C60 116.6(8) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.5(8) . . ?
C61 C60 H60 120.2 . . ?
N8 C61 C60 124.8(8) . . ?
N8 C61 H61 117.6 . . ?
C60 C61 H61 117.6 . . ?
N9 C62 H62A 109.5 . . ?
N9 C62 H62B 109.5 . . ?
N9 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N9 C63 H63A 109.5 . . ?
N9 C63 H63B 109.5 . . ?
N9 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si5 C64 H64A 109.5 . . ?
Si5 C64 H64B 109.5 . . ?
Si5 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si5 C65 H65A 109.5 . . ?
Si5 C65 H65B 109.5 . . ?
Si5 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si5 C66 H66A 109.5 . . ?
Si5 C66 H66B 109.5 . . ?
Si5 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si6 C67 H67A 109.5 . . ?
Si6 C67 H67B 109.5 . . ?
Si6 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si6 C68 H68A 109.5 . . ?
Si6 C68 H68B 109.5 . . ?
Si6 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si6 C69 H69A 109.5 . . ?
Si6 C69 H69B 109.5 . . ?
Si6 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N10 Fe4 N11 104.0(3) . . ?
N10 Fe4 C70 147.5(3) . . ?
N10 Fe4 C71 168.6(3) . . ?
N10 Fe4 C72 134.3(3) . . ?
N10 Fe4 C73 111.8(3) . . ?
N10 Fe4 C74 117.2(3) . . ?
N11 Fe4 C70 94.5(3) . . ?
N11 Fe4 C71 85.5(3) . . ?
N11 Fe4 C72 110.4(3) . . ?
N11 Fe4 C73 143.3(3) . . ?
N11 Fe4 C74 129.6(3) . . ?
C70 Fe4 C71 34.4(3) . . ?
C72 Fe4 C70 58.0(3) . . ?
C72 Fe4 C71 34.5(3) . . ?
C73 Fe4 C70 58.6(3) . . ?
C73 Fe4 C71 58.0(3) . . ?
C73 Fe4 C72 35.6(3) . . ?
C73 Fe4 C74 35.0(3) . . ?
C74 Fe4 C70 35.9(3) . . ?
C74 Fe4 C71 58.3(3) . . ?
C74 Fe4 C72 58.7(3) . . ?
N10 Si7 C87 111.0(4) . . ?
N10 Si7 C88 114.8(4) . . ?
N10 Si7 C89 112.5(4) . . ?
C88 Si7 C87 105.3(5) . . ?
C89 Si7 C87 107.7(4) . . ?
C89 Si7 C88 105.0(5) . . ?
N10 Si8 C90 113.7(4) . . ?
N10 Si8 C91 112.8(4) . . ?
N10 Si8 C92 111.9(4) . . ?
C90 Si8 C91 105.9(6) . . ?
C92 Si8 C90 105.9(5) . . ?
C92 Si8 C91 105.9(5) . . ?
Si7 N10 Fe4 114.3(4) . . ?
Si8 N10 Fe4 119.4(4) . . ?
Si8 N10 Si7 126.1(4) . . ?
C80 N11 Fe4 123.3(5) . . ?
C80 N11 C84 114.9(7) . . ?
C84 N11 Fe4 121.6(6) . . ?
C82 N12 C85 121.6(8) . . ?
C82 N12 C86 120.3(8) . . ?
C85 N12 C86 118.1(8) . . ?
C71 C70 Fe4 74.2(5) . . ?
C71 C70 C74 107.1(8) . . ?
C71 C70 C75 127.7(8) . . ?
C74 C70 Fe4 69.8(4) . . ?
C74 C70 C75 124.9(7) . . ?
C75 C70 Fe4 125.9(6) . . ?
C70 C71 Fe4 71.4(5) . . ?
C70 C71 C76 126.3(9) . . ?
C72 C71 Fe4 70.9(5) . . ?
C72 C71 C70 108.6(8) . . ?
C72 C71 C76 125.1(8) . . ?
C76 C71 Fe4 123.4(6) . . ?
C71 C72 Fe4 74.6(5) . . ?
C71 C72 C73 107.4(7) . . ?
C71 C72 C77 124.6(8) . . ?
C73 C72 Fe4 70.0(4) . . ?
C73 C72 C77 127.7(9) . . ?
C77 C72 Fe4 125.9(7) . . ?
C72 C73 Fe4 74.4(5) . . ?
C72 C73 C78 125.6(8) . . ?
C74 C73 Fe4 72.9(4) . . ?
C74 C73 C72 109.0(8) . . ?
C74 C73 C78 125.3(8) . . ?
C78 C73 Fe4 121.2(6) . . ?
C70 C74 Fe4 74.3(4) . . ?
C70 C74 C79 123.9(8) . . ?
C73 C74 Fe4 72.1(4) . . ?
C73 C74 C70 107.9(7) . . ?
C73 C74 C79 127.8(8) . . ?
C79 C74 Fe4 125.2(6) . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N11 C80 H80 117.3 . . ?
N11 C80 C81 125.3(8) . . ?
C81 C80 H80 117.3 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.6(8) . . ?
C82 C81 H81 120.2 . . ?
N12 C82 C81 122.0(8) . . ?
N12 C82 C83 121.9(8) . . ?
C81 C82 C83 116.2(8) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 C82 119.7(8) . . ?
C84 C83 H83 120.2 . . ?
N11 C84 C83 124.3(8) . . ?
N11 C84 H84 117.8 . . ?
C83 C84 H84 117.8 . . ?
N12 C85 H85A 109.5 . . ?
N12 C85 H85B 109.5 . . ?
N12 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N12 C86 H86A 109.5 . . ?
N12 C86 H86B 109.5 . . ?
N12 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si7 C87 H87A 109.5 . . ?
Si7 C87 H87B 109.5 . . ?
Si7 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si7 C88 H88A 109.5 . . ?
Si7 C88 H88B 109.5 . . ?
Si7 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si7 C89 H89A 109.5 . . ?
Si7 C89 H89B 109.5 . . ?
Si7 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si8 C90 H90A 109.5 . . ?
Si8 C90 H90B 109.5 . . ?
Si8 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si8 C91 H91A 109.5 . . ?
Si8 C91 H91B 109.5 . . ?
Si8 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si8 C92 H92A 109.5 . . ?
Si8 C92 H92B 109.5 . . ?
Si8 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

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 N2 C11 C12 -176.5(6) . . . . ?
Fe1 N2 C15 C14 175.3(7) . . . . ?
Fe1 C1 C2 C3 66.9(6) . . . . ?
Fe1 C1 C2 C7 -120.3(9) . . . . ?
Fe1 C1 C5 C4 -66.1(6) . . . . ?
Fe1 C1 C5 C10 122.5(9) . . . . ?
Fe1 C2 C3 C4 64.9(6) . . . . ?
Fe1 C2 C3 C8 -116.7(9) . . . . ?
Fe1 C3 C4 C5 60.9(6) . . . . ?
Fe1 C3 C4 C9 -119.9(9) . . . . ?
Fe1 C4 C5 C1 62.2(6) . . . . ?
Fe1 C4 C5 C10 -126.0(8) . . . . ?
N2 C11 C12 C13 1.6(13) . . . . ?
N3 C13 C14 C15 -179.5(8) . . . . ?
C1 C2 C3 Fe1 -64.3(6) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C1 C2 C3 C8 178.9(8) . . . . ?
C2 C1 C5 Fe1 66.1(6) . . . . ?
C2 C1 C5 C4 -0.1(10) . . . . ?
C2 C1 C5 C10 -171.5(8) . . . . ?
C2 C3 C4 Fe1 -61.6(5) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C2 C3 C4 C9 178.5(8) . . . . ?
C3 C4 C5 Fe1 -61.7(6) . . . . ?
C3 C4 C5 C1 0.5(10) . . . . ?
C3 C4 C5 C10 172.3(8) . . . . ?
C5 C1 C2 Fe1 -67.2(6) . . . . ?
C5 C1 C2 C3 -0.3(10) . . . . ?
C5 C1 C2 C7 172.5(9) . . . . ?
C6 C1 C2 Fe1 115.1(9) . . . . ?
C6 C1 C2 C3 -178.1(9) . . . . ?
C6 C1 C2 C7 -5.2(15) . . . . ?
C6 C1 C5 Fe1 -116.2(10) . . . . ?
C6 C1 C5 C4 177.6(9) . . . . ?
C6 C1 C5 C10 6.2(15) . . . . ?
C7 C2 C3 Fe1 122.7(9) . . . . ?
C7 C2 C3 C4 -172.4(8) . . . . ?
C7 C2 C3 C8 5.9(14) . . . . ?
C8 C3 C4 Fe1 120.1(9) . . . . ?
C8 C3 C4 C5 -179.0(8) . . . . ?
C8 C3 C4 C9 0.2(14) . . . . ?
C9 C4 C5 Fe1 119.1(8) . . . . ?
C9 C4 C5 C1 -178.8(8) . . . . ?
C9 C4 C5 C10 -6.9(14) . . . . ?
C11 N2 C15 C14 -0.9(13) . . . . ?
C11 C12 C13 N3 178.3(8) . . . . ?
C11 C12 C13 C14 -1.4(12) . . . . ?
C12 C13 C14 C15 0.2(13) . . . . ?
C13 C14 C15 N2 1.0(14) . . . . ?
C15 N2 C11 C12 -0.4(12) . . . . ?
C16 N3 C13 C12 10.0(13) . . . . ?
C16 N3 C13 C14 -170.3(9) . . . . ?
C17 N3 C13 C12 -179.3(9) . . . . ?
C17 N3 C13 C14 0.3(13) . . . . ?
C18 Si1 N1 Fe1 -25.0(6) . . . . ?
C18 Si1 N1 Si2 153.1(5) . . . . ?
C19 Si1 N1 Fe1 -143.2(5) . . . . ?
C19 Si1 N1 Si2 34.9(7) . . . . ?
C20 Si1 N1 Fe1 94.5(5) . . . . ?
C20 Si1 N1 Si2 -87.4(6) . . . . ?
C21 Si2 N1 Fe1 97.7(6) . . . . ?
C21 Si2 N1 Si1 -80.4(6) . . . . ?
C22 Si2 N1 Fe1 -138.9(6) . . . . ?
C22 Si2 N1 Si1 43.0(7) . . . . ?
C23 Si2 N1 Fe1 -20.4(6) . . . . ?
C23 Si2 N1 Si1 161.5(6) . . . . ?
Fe2 N5 C34 C35 -175.9(7) . . . . ?
Fe2 N5 C38 C37 177.3(7) . . . . ?
Fe2 C24 C25 C26 -64.7(6) . . . . ?
Fe2 C24 C25 C30 115.4(9) . . . . ?
Fe2 C24 C28 C27 62.2(6) . . . . ?
Fe2 C24 C28 C33 -116.3(8) . . . . ?
Fe2 C25 C26 C27 -66.3(6) . . . . ?
Fe2 C25 C26 C31 121.7(9) . . . . ?
Fe2 C26 C27 C28 -64.4(6) . . . . ?
Fe2 C26 C27 C32 117.9(9) . . . . ?
Fe2 C27 C28 C24 -61.3(6) . . . . ?
Fe2 C27 C28 C33 117.2(9) . . . . ?
N5 C34 C35 C36 -1.6(13) . . . . ?
N6 C36 C37 C38 -178.9(8) . . . . ?
C24 C25 C26 Fe2 65.2(6) . . . . ?
C24 C25 C26 C27 -1.1(9) . . . . ?
C24 C25 C26 C31 -173.1(9) . . . . ?
C25 C24 C28 Fe2 -63.5(6) . . . . ?
C25 C24 C28 C27 -1.4(10) . . . . ?
C25 C24 C28 C33 -179.9(8) . . . . ?
C25 C26 C27 Fe2 64.6(6) . . . . ?
C25 C26 C27 C28 0.3(9) . . . . ?
C25 C26 C27 C32 -177.4(8) . . . . ?
C26 C27 C28 Fe2 62.0(6) . . . . ?
C26 C27 C28 C24 0.7(10) . . . . ?
C26 C27 C28 C33 179.2(8) . . . . ?
C28 C24 C25 Fe2 66.3(6) . . . . ?
C28 C24 C25 C26 1.5(10) . . . . ?
C28 C24 C25 C30 -178.3(9) . . . . ?
C29 C24 C25 Fe2 -121.7(9) . . . . ?
C29 C24 C25 C26 173.6(8) . . . . ?
C29 C24 C25 C30 -6.3(15) . . . . ?
C29 C24 C28 Fe2 124.0(8) . . . . ?
C29 C24 C28 C27 -173.8(8) . . . . ?
C29 C24 C28 C33 7.7(14) . . . . ?
C30 C25 C26 Fe2 -114.9(9) . . . . ?
C30 C25 C26 C27 178.7(9) . . . . ?
C30 C25 C26 C31 6.8(15) . . . . ?
C31 C26 C27 Fe2 -123.4(10) . . . . ?
C31 C26 C27 C28 172.2(9) . . . . ?
C31 C26 C27 C32 -5.5(14) . . . . ?
C32 C27 C28 Fe2 -120.4(9) . . . . ?
C32 C27 C28 C24 178.3(8) . . . . ?
C32 C27 C28 C33 -3.2(15) . . . . ?
C34 N5 C38 C37 1.2(12) . . . . ?
C34 C35 C36 N6 -179.8(8) . . . . ?
C34 C35 C36 C37 1.4(12) . . . . ?
C35 C36 C37 C38 -0.1(12) . . . . ?
C36 C37 C38 N5 -1.3(13) . . . . ?
C38 N5 C34 C35 0.3(12) . . . . ?
C39 N6 C36 C35 -3.2(13) . . . . ?
C39 N6 C36 C37 175.6(8) . . . . ?
C40 N6 C36 C35 171.2(8) . . . . ?
C40 N6 C36 C37 -10.0(13) . . . . ?
C41 Si3 N4 Fe2 21.9(6) . . . . ?
C41 Si3 N4 Si4 -162.4(5) . . . . ?
C42 Si3 N4 Fe2 139.6(5) . . . . ?
C42 Si3 N4 Si4 -44.7(7) . . . . ?
C43 Si3 N4 Fe2 -97.2(5) . . . . ?
C43 Si3 N4 Si4 78.5(6) . . . . ?
C44 Si4 N4 Fe2 -99.3(5) . . . . ?
C44 Si4 N4 Si3 84.9(6) . . . . ?
C45 Si4 N4 Fe2 21.6(5) . . . . ?
C45 Si4 N4 Si3 -154.2(5) . . . . ?
C46 Si4 N4 Fe2 140.4(4) . . . . ?
C46 Si4 N4 Si3 -35.4(6) . . . . ?
Fe3 N8 C57 C58 172.2(6) . . . . ?
Fe3 N8 C61 C60 -172.1(7) . . . . ?
Fe3 C47 C48 C49 64.9(6) . . . . ?
Fe3 C47 C48 C53 -121.3(9) . . . . ?
Fe3 C47 C51 C50 -62.0(6) . . . . ?
Fe3 C47 C51 C56 118.6(9) . . . . ?
Fe3 C48 C49 C50 67.3(6) . . . . ?
Fe3 C48 C49 C54 -118.7(8) . . . . ?
Fe3 C49 C50 C51 64.5(6) . . . . ?
Fe3 C49 C50 C55 -117.3(8) . . . . ?
Fe3 C50 C51 C47 61.5(6) . . . . ?
Fe3 C50 C51 C56 -119.1(9) . . . . ?
N8 C57 C58 C59 0.0(13) . . . . ?
N9 C59 C60 C61 178.9(8) . . . . ?
C47 C48 C49 Fe3 -66.6(6) . . . . ?
C47 C48 C49 C50 0.7(9) . . . . ?
C47 C48 C49 C54 174.8(8) . . . . ?
C48 C47 C51 Fe3 62.7(6) . . . . ?
C48 C47 C51 C50 0.7(10) . . . . ?
C48 C47 C51 C56 -178.7(8) . . . . ?
C48 C49 C50 Fe3 -64.8(6) . . . . ?
C48 C49 C50 C51 -0.3(9) . . . . ?
C48 C49 C50 C55 177.9(8) . . . . ?
C49 C50 C51 Fe3 -61.8(6) . . . . ?
C49 C50 C51 C47 -0.3(10) . . . . ?
C49 C50 C51 C56 179.1(8) . . . . ?
C51 C47 C48 Fe3 -65.8(6) . . . . ?
C51 C47 C48 C49 -0.8(9) . . . . ?
C51 C47 C48 C53 172.9(8) . . . . ?
C52 C47 C48 Fe3 120.5(10) . . . . ?
C52 C47 C48 C49 -174.5(9) . . . . ?
C52 C47 C48 C53 -0.8(15) . . . . ?
C52 C47 C51 Fe3 -123.5(10) . . . . ?
C52 C47 C51 C50 174.5(9) . . . . ?
C52 C47 C51 C56 -4.9(15) . . . . ?
C53 C48 C49 Fe3 119.5(8) . . . . ?
C53 C48 C49 C50 -173.2(8) . . . . ?
C53 C48 C49 C54 0.8(13) . . . . ?
C54 C49 C50 Fe3 121.1(9) . . . . ?
C54 C49 C50 C51 -174.3(8) . . . . ?
C54 C49 C50 C55 3.8(14) . . . . ?
C55 C50 C51 Fe3 120.1(9) . . . . ?
C55 C50 C51 C47 -178.3(8) . . . . ?
C55 C50 C51 C56 1.0(14) . . . . ?
C57 N8 C61 C60 0.9(12) . . . . ?
C57 C58 C59 N9 -178.9(8) . . . . ?
C57 C58 C59 C60 1.0(12) . . . . ?
C58 C59 C60 C61 -1.0(12) . . . . ?
C59 C60 C61 N8 0.0(13) . . . . ?
C61 N8 C57 C58 -0.9(12) . . . . ?
C62 N9 C59 C58 -5.3(12) . . . . ?
C62 N9 C59 C60 174.9(8) . . . . ?
C63 N9 C59 C58 178.2(8) . . . . ?
C63 N9 C59 C60 -1.7(13) . . . . ?
C64 Si5 N7 Fe3 20.1(6) . . . . ?
C64 Si5 N7 Si6 -165.8(6) . . . . ?
C65 Si5 N7 Fe3 -99.3(5) . . . . ?
C65 Si5 N7 Si6 74.8(6) . . . . ?
C66 Si5 N7 Fe3 139.7(5) . . . . ?
C66 Si5 N7 Si6 -46.2(7) . . . . ?
C67 Si6 N7 Fe3 101.6(5) . . . . ?
C67 Si6 N7 Si5 -72.7(6) . . . . ?
C68 Si6 N7 Fe3 -137.9(5) . . . . ?
C68 Si6 N7 Si5 47.8(7) . . . . ?
C69 Si6 N7 Fe3 -18.2(5) . . . . ?
C69 Si6 N7 Si5 167.5(5) . . . . ?
Fe4 N11 C80 C81 175.1(6) . . . . ?
Fe4 N11 C84 C83 -174.5(6) . . . . ?
Fe4 C70 C71 C72 -61.5(6) . . . . ?
Fe4 C70 C71 C76 118.3(9) . . . . ?
Fe4 C70 C74 C73 64.8(5) . . . . ?
Fe4 C70 C74 C79 -122.2(8) . . . . ?
Fe4 C71 C72 C73 -62.8(5) . . . . ?
Fe4 C71 C72 C77 123.3(9) . . . . ?
Fe4 C72 C73 C74 -65.2(5) . . . . ?
Fe4 C72 C73 C78 117.5(8) . . . . ?
Fe4 C73 C74 C70 -66.3(5) . . . . ?
Fe4 C73 C74 C79 121.1(8) . . . . ?
N11 C80 C81 C82 -1.0(13) . . . . ?
N12 C82 C83 C84 179.1(8) . . . . ?
C70 C71 C72 Fe4 61.8(6) . . . . ?
C70 C71 C72 C73 -0.9(9) . . . . ?
C70 C71 C72 C77 -174.9(8) . . . . ?
C71 C70 C74 Fe4 -65.3(6) . . . . ?
C71 C70 C74 C73 -0.5(9) . . . . ?
C71 C70 C74 C79 172.5(7) . . . . ?
C71 C72 C73 Fe4 65.8(6) . . . . ?
C71 C72 C73 C74 0.6(9) . . . . ?
C71 C72 C73 C78 -176.7(8) . . . . ?
C72 C73 C74 Fe4 66.2(6) . . . . ?
C72 C73 C74 C70 -0.1(9) . . . . ?
C72 C73 C74 C79 -172.7(8) . . . . ?
C74 C70 C71 Fe4 62.4(5) . . . . ?
C74 C70 C71 C72 0.9(9) . . . . ?
C74 C70 C71 C76 -179.3(8) . . . . ?
C75 C70 C71 Fe4 -123.4(9) . . . . ?
C75 C70 C71 C72 175.0(8) . . . . ?
C75 C70 C71 C76 -5.2(14) . . . . ?
C75 C70 C74 Fe4 120.3(8) . . . . ?
C75 C70 C74 C73 -174.9(7) . . . . ?
C75 C70 C74 C79 -1.9(13) . . . . ?
C76 C71 C72 Fe4 -118.0(8) . . . . ?
C76 C71 C72 C73 179.3(8) . . . . ?
C76 C71 C72 C77 5.4(14) . . . . ?
C77 C72 C73 Fe4 -120.5(10) . . . . ?
C77 C72 C73 C74 174.3(9) . . . . ?
C77 C72 C73 C78 -3.0(14) . . . . ?
C78 C73 C74 Fe4 -116.5(8) . . . . ?
C78 C73 C74 C70 177.2(8) . . . . ?
C78 C73 C74 C79 4.6(13) . . . . ?
C80 N11 C84 C83 1.0(12) . . . . ?
C80 C81 C82 N12 -178.5(8) . . . . ?
C80 C81 C82 C83 1.6(11) . . . . ?
C81 C82 C83 C84 -0.9(11) . . . . ?
C82 C83 C84 N11 -0.4(13) . . . . ?
C84 N11 C80 C81 -0.3(12) . . . . ?
C85 N12 C82 C81 2.4(13) . . . . ?
C85 N12 C82 C83 -177.6(8) . . . . ?
C86 N12 C82 C81 -175.8(8) . . . . ?
C86 N12 C82 C83 4.1(12) . . . . ?
C87 Si7 N10 Fe4 24.5(5) . . . . ?
C87 Si7 N10 Si8 -160.4(5) . . . . ?
C88 Si7 N10 Fe4 143.8(5) . . . . ?
C88 Si7 N10 Si8 -41.1(7) . . . . ?
C89 Si7 N10 Fe4 -96.2(5) . . . . ?
C89 Si7 N10 Si8 78.9(6) . . . . ?
C90 Si8 N10 Fe4 -126.9(6) . . . . ?
C90 Si8 N10 Si7 58.3(7) . . . . ?
C91 Si8 N10 Fe4 112.5(5) . . . . ?
C91 Si8 N10 Si7 -62.3(7) . . . . ?
C92 Si8 N10 Fe4 -6.9(6) . . . . ?
C92 Si8 N10 Si7 178.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv1069a
_database_code_depnum_ccdc_archive 'CCDC 2421678'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H33 Br Fe N Si2, C12 H28 N, 0.5 (C6 H6)'
_chemical_formula_sum            'C31 H64 Br Fe N2 Si2'
_chemical_formula_weight         656.78
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.820(2)
_cell_length_b                   15.1513(7)
_cell_length_c                   26.4423(16)
_cell_angle_alpha                90
_cell_angle_beta                 141.300(3)
_cell_angle_gamma                90
_cell_volume                     7970.8(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      2.05
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.8785
_exptl_absorpt_correction_T_min  0.5264
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 3 6 0.0640
4 -3 -5 0.0730
5 -5 4 0.0880
-5 5 -1 0.0600
-2 2 1 0.0400
-5 -1 3 0.0210
5 1 -3 0.0280
2 -1 -1 0.0640
2 -1 -8 0.0960
-1 0 6 0.0930

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19715
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.233
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 254 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 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5843
_reflns_number_total             9536
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)'
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+11.4212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_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, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: C17A(0.4) H17A(0.4) H17B(0.4) C17(0.6) H17C(0.6) H17D(0.6)
 C18(0.6) H18A(0.6) H18B(0.6) C18A(0.4) H18C(0.4) H18D(0.4) H19A(0.6) H19B(0.6)
 H19C(0.6) H19D(0.4) H19E(0.4) H19F(0.4) C20A(0.4) H20A(0.4) H20B(0.4) C20(0.6)
 H20C(0.6) H20D(0.6) C21A(0.4) H21A(0.4) H21B(0.4) C21(0.6) H21C(0.6) H21D(0.6)
 H22A(0.6) H22B(0.6) H22C(0.6) H22D(0.4) H22E(0.4) H22F(0.4) C23A(0.4)
 H23A(0.4) H23B(0.4) C23(0.6) H23C(0.6) H23D(0.6) C24A(0.4) H24A(0.4) H24B(0.4)
 C24(0.6) H24C(0.6) H24D(0.6) H25A(0.6) H25B(0.6) H25C(0.6) H25D(0.4) H25E(0.4)
 H25F(0.4) C26A(0.4) H26A(0.4) H26B(0.4) C26(0.6) H26C(0.6) H26D(0.6) C27(0.6)
 H27A(0.6) H27B(0.6) C27A(0.4) H27C(0.4) H27D(0.4) H28A(0.6) H28B(0.6)
 H28C(0.6) H28D(0.4) H28E(0.4) H28F(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C17A(H17A,H17B), C17(H17C,H17D), C18(H18A,H18B), C18A(H18C,H18D), C20A(H20A,
 H20B), C20(H20C,H20D), C21A(H21A,H21B), C21(H21C,H21D), C23A(H23A,H23B),
 C23(H23C,H23D), C24A(H24A,H24B), C24(H24C,H24D), C26A(H26A,H26B), C26(H26C,
 H26D), C27(H27A,H27B), C27A(H27C,H27D)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C19(H19D,H19E,H19F), C22(H22A,H22B,H22C), C22(H22D,H22E,H22F), C25(H25A,
 H25B,H25C), C25(H25D,H25E,H25F), C28(H28A,H28B,H28C), C28(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.08542(2) 0.47279(2) 0.15057(2) 0.03526(10) Uani 1 1 d . . . . .
Fe1 Fe 0.18541(2) 0.45209(3) 0.30037(3) 0.02733(12) Uani 1 1 d . . . . .
Si1 Si 0.24873(6) 0.64094(6) 0.37520(6) 0.0375(2) Uani 1 1 d . . . . .
N1 N 0.19320(14) 0.56360(17) 0.34453(16) 0.0312(6) Uani 1 1 d . . . . .
C1 C 0.2043(2) 0.3099(2) 0.3492(2) 0.0403(9) Uani 1 1 d . . . . .
Si2 Si 0.13488(6) 0.58481(7) 0.33539(6) 0.0400(3) Uani 1 1 d . . . . .
C2 C 0.19447(18) 0.3016(2) 0.2870(2) 0.0335(8) Uani 1 1 d . . . . .
C3 C 0.24687(18) 0.3467(2) 0.3115(2) 0.0313(8) Uani 1 1 d . . . . .
C4 C 0.29100(18) 0.3801(2) 0.3907(2) 0.0352(8) Uani 1 1 d . . . . .
C5 C 0.2642(2) 0.3575(2) 0.4134(2) 0.0417(10) Uani 1 1 d . . . . .
C6 C 0.1632(3) 0.2661(3) 0.3514(3) 0.0657(13) Uani 1 1 d . . . . .
H6A H 0.178093 0.204844 0.369469 0.099 Uiso 1 1 calc R U . . .
H6B H 0.115639 0.266964 0.297112 0.099 Uiso 1 1 calc R U . . .
H6C H 0.169190 0.297904 0.388940 0.099 Uiso 1 1 calc R U . . .
C7 C 0.1388(2) 0.2523(2) 0.2089(2) 0.0519(11) Uani 1 1 d . . . . .
H7A H 0.101682 0.243359 0.197914 0.078 Uiso 1 1 calc R U . . .
H7B H 0.155490 0.194923 0.213044 0.078 Uiso 1 1 calc R U . . .
H7C H 0.122824 0.286483 0.164862 0.078 Uiso 1 1 calc R U . . .
C8 C 0.2537(2) 0.3579(3) 0.2620(2) 0.0486(10) Uani 1 1 d . . . . .
H8A H 0.211501 0.380664 0.208391 0.073 Uiso 1 1 calc R U . . .
H8B H 0.264081 0.300779 0.256174 0.073 Uiso 1 1 calc R U . . .
H8C H 0.290124 0.399657 0.288934 0.073 Uiso 1 1 calc R U . . .
C9 C 0.3577(2) 0.4240(3) 0.4439(3) 0.0548(11) Uani 1 1 d . . . . .
H9A H 0.363225 0.434368 0.412682 0.082 Uiso 1 1 calc R U . . .
H9B H 0.394022 0.385649 0.490048 0.082 Uiso 1 1 calc R U . . .
H9C H 0.359382 0.480409 0.463466 0.082 Uiso 1 1 calc R U . . .
C10 C 0.2939(2) 0.3834(3) 0.4914(2) 0.0661(14) Uani 1 1 d . . . . .
H10A H 0.341039 0.400416 0.531026 0.099 Uiso 1 1 calc R U . . .
H10B H 0.291366 0.333257 0.512397 0.099 Uiso 1 1 calc R U . . .
H10C H 0.268730 0.433286 0.481775 0.099 Uiso 1 1 calc R U . . .
C11 C 0.2695(2) 0.6222(2) 0.3262(2) 0.0463(10) Uani 1 1 d . . . . .
H11A H 0.288466 0.562954 0.339807 0.069 Uiso 1 1 calc R U . . .
H11B H 0.302360 0.666290 0.345951 0.069 Uiso 1 1 calc R U . . .
H11C H 0.228533 0.627553 0.267417 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3285(2) 0.6412(3) 0.4880(2) 0.0557(11) Uani 1 1 d . . . . .
H12A H 0.319024 0.661404 0.513509 0.084 Uiso 1 1 calc R U . . .
H12B H 0.361153 0.680909 0.502745 0.084 Uiso 1 1 calc R U . . .
H12C H 0.347046 0.581257 0.506520 0.084 Uiso 1 1 calc R U . . .
C13 C 0.2168(2) 0.7580(2) 0.3477(3) 0.0501(11) Uani 1 1 d . . . . .
H13A H 0.175468 0.762710 0.288855 0.075 Uiso 1 1 calc R U . . .
H13B H 0.250886 0.797837 0.365829 0.075 Uiso 1 1 calc R U . . .
H13C H 0.207330 0.774155 0.373961 0.075 Uiso 1 1 calc R U . . .
C14 C 0.1707(3) 0.6428(3) 0.4255(3) 0.0625(13) Uani 1 1 d . . . . .
H14A H 0.206379 0.606579 0.473938 0.094 Uiso 1 1 calc R U . . .
H14B H 0.135162 0.652383 0.417188 0.094 Uiso 1 1 calc R U . . .
H14C H 0.189374 0.699856 0.432619 0.094 Uiso 1 1 calc R U . . .
C15 C 0.0626(2) 0.6513(3) 0.2432(3) 0.0654(13) Uani 1 1 d . . . . .
H15A H 0.077276 0.712211 0.251034 0.098 Uiso 1 1 calc R U . . .
H15B H 0.026217 0.650984 0.234003 0.098 Uiso 1 1 calc R U . . .
H15C H 0.046442 0.625702 0.196239 0.098 Uiso 1 1 calc R U . . .
C16 C 0.0979(2) 0.4798(3) 0.3263(3) 0.0508(10) Uani 1 1 d . . . . .
H16A H 0.066912 0.493756 0.324816 0.076 Uiso 1 1 calc R U . . .
H16B H 0.134065 0.441844 0.372877 0.076 Uiso 1 1 calc R U . . .
H16C H 0.073527 0.449161 0.276391 0.076 Uiso 1 1 calc R U . . .
N2 N 0.36861(14) 0.08715(18) 0.46635(16) 0.0318(6) Uani 1 1 d . . . . .
C17A C 0.3825(5) 0.1527(8) 0.5221(6) 0.041(2) Uani 0.4 1 d . . P A 2
H17A H 0.364764 0.127469 0.537337 0.050 Uiso 0.4 1 calc R U P A 2
H17B H 0.356882 0.207415 0.491118 0.050 Uiso 0.4 1 calc R U P A 2
C17 C 0.4178(3) 0.1219(4) 0.5514(4) 0.0303(13) Uani 0.6 1 d . . P A 1
H17C H 0.422812 0.077136 0.583114 0.036 Uiso 0.6 1 calc R U P A 1
H17D H 0.462139 0.129077 0.576640 0.036 Uiso 0.6 1 calc R U P A 1
C18 C 0.3986(3) 0.2085(4) 0.5576(4) 0.0396(15) Uani 0.6 1 d . . P A 1
H18A H 0.358680 0.200249 0.541901 0.047 Uiso 0.6 1 calc R U P A 1
H18B H 0.387362 0.252273 0.520563 0.047 Uiso 0.6 1 calc R U P A 1
C18A C 0.4562(5) 0.1778(7) 0.5998(6) 0.054(3) Uani 0.4 1 d . . P A 2
H18C H 0.483059 0.124547 0.632990 0.064 Uiso 0.4 1 calc R U P A 2
H18D H 0.474949 0.205575 0.586629 0.064 Uiso 0.4 1 calc R U P A 2
C19 C 0.4583(2) 0.2418(3) 0.6455(2) 0.0541(11) Uani 1 1 d . . . . .
H19A H 0.444148 0.292936 0.652242 0.081 Uiso 0.6 1 calc R U P A 1
H19B H 0.495242 0.258942 0.657736 0.081 Uiso 0.6 1 calc R U P A 1
H19C H 0.473465 0.194688 0.682439 0.081 Uiso 0.6 1 calc R U P A 1
H19D H 0.430215 0.293151 0.611325 0.081 Uiso 0.4 1 calc R U P A 2
H19E H 0.504735 0.261020 0.694732 0.081 Uiso 0.4 1 calc R U P A 2
H19F H 0.441322 0.212761 0.660114 0.081 Uiso 0.4 1 calc R U P A 2
C20A C 0.4032(6) 0.1172(7) 0.4500(6) 0.045(2) Uani 0.4 1 d . . P A 2
H20A H 0.452451 0.115408 0.501509 0.054 Uiso 0.4 1 calc R U P A 2
H20B H 0.392350 0.074358 0.412699 0.054 Uiso 0.4 1 calc R U P A 2
C20 C 0.3617(3) 0.1509(4) 0.4153(3) 0.0305(13) Uani 0.6 1 d . . P A 1
H20C H 0.335497 0.121298 0.363797 0.037 Uiso 0.6 1 calc R U P A 1
H20D H 0.335459 0.202759 0.402062 0.037 Uiso 0.6 1 calc R U P A 1
C21A C 0.3848(7) 0.2061(8) 0.4150(7) 0.054(3) Uani 0.4 1 d . . P A 2
H21A H 0.399425 0.249905 0.454257 0.064 Uiso 0.4 1 calc R U P A 2
H21B H 0.335251 0.209881 0.365721 0.064 Uiso 0.4 1 calc R U P A 2
C21 C 0.4271(4) 0.1830(4) 0.4544(4) 0.0350(14) Uani 0.6 1 d . . P A 1
H21C H 0.449286 0.223899 0.499191 0.042 Uiso 0.6 1 calc R U P A 1
H21D H 0.457520 0.132208 0.477352 0.042 Uiso 0.6 1 calc R U P A 1
C22 C 0.4150(2) 0.2297(3) 0.3936(3) 0.0491(10) Uani 1 1 d . . . . .
H22A H 0.397845 0.187467 0.352543 0.074 Uiso 0.6 1 calc R U P A 1
H22B H 0.457280 0.255096 0.421067 0.074 Uiso 0.6 1 calc R U P A 1
H22C H 0.381973 0.276876 0.367564 0.074 Uiso 0.6 1 calc R U P A 1
H22D H 0.403131 0.290641 0.373845 0.074 Uiso 0.4 1 calc R U P A 2
H22E H 0.397732 0.189790 0.351253 0.074 Uiso 0.4 1 calc R U P A 2
H22F H 0.464003 0.224113 0.441595 0.074 Uiso 0.4 1 calc R U P A 2
C23A C 0.4018(5) -0.0016(7) 0.5137(6) 0.040(2) Uani 0.4 1 d . . P A 2
H23A H 0.451272 0.005866 0.560406 0.048 Uiso 0.4 1 calc R U P A 2
H23B H 0.387496 -0.016159 0.535091 0.048 Uiso 0.4 1 calc R U P A 2
C23 C 0.3945(3) 0.0001(4) 0.4702(4) 0.0304(13) Uani 0.6 1 d . . P A 1
H23C H 0.440568 0.009391 0.500400 0.036 Uiso 0.6 1 calc R U P A 1
H23D H 0.365920 -0.017480 0.414403 0.036 Uiso 0.6 1 calc R U P A 1
C24A C 0.3841(5) -0.0780(7) 0.4625(7) 0.047(3) Uani 0.4 1 d . . P A 2
H24A H 0.335596 -0.091484 0.420428 0.056 Uiso 0.4 1 calc R U P A 2
H24B H 0.392438 -0.060580 0.434804 0.056 Uiso 0.4 1 calc R U P A 2
C24 C 0.3962(3) -0.0756(4) 0.5093(4) 0.0355(14) Uani 0.6 1 d . . P A 1
H24C H 0.424701 -0.059124 0.565292 0.043 Uiso 0.6 1 calc R U P A 1
H24D H 0.350150 -0.086885 0.478795 0.043 Uiso 0.6 1 calc R U P A 1
C25 C 0.4232(2) -0.1575(3) 0.5108(3) 0.0524(11) Uani 1 1 d . . . . .
H25A H 0.390994 -0.179433 0.455487 0.079 Uiso 0.6 1 calc R U P A 1
H25B H 0.430257 -0.202521 0.543499 0.079 Uiso 0.6 1 calc R U P A 1
H25C H 0.466008 -0.144253 0.534360 0.079 Uiso 0.6 1 calc R U P A 1
H25D H 0.412598 -0.203676 0.476169 0.079 Uiso 0.4 1 calc R U P A 2
H25E H 0.411825 -0.178227 0.534179 0.079 Uiso 0.4 1 calc R U P A 2
H25F H 0.471244 -0.143646 0.554327 0.079 Uiso 0.4 1 calc R U P A 2
C26A C 0.2955(5) 0.0778(7) 0.3917(6) 0.042(3) Uani 0.4 1 d . . P A 2
H26A H 0.287439 0.041574 0.353545 0.051 Uiso 0.4 1 calc R U P A 2
H26B H 0.276896 0.137171 0.367321 0.051 Uiso 0.4 1 calc R U P A 2
C26 C 0.2988(3) 0.0760(5) 0.4255(4) 0.0337(15) Uani 0.6 1 d . . P A 1
H26C H 0.304333 0.042781 0.462720 0.040 Uiso 0.6 1 calc R U P A 1
H26D H 0.281277 0.135265 0.417892 0.040 Uiso 0.6 1 calc R U P A 1
C27 C 0.2469(3) 0.0292(4) 0.3446(4) 0.0397(14) Uani 0.6 1 d . . P A 1
H27A H 0.237802 0.064099 0.305221 0.048 Uiso 0.6 1 calc R U P A 1
H27B H 0.264255 -0.029277 0.350562 0.048 Uiso 0.6 1 calc R U P A 1
C27A C 0.2556(6) 0.0385(9) 0.3962(7) 0.066(3) Uani 0.4 1 d . . P A 2
H27C H 0.255660 0.079935 0.425243 0.080 Uiso 0.4 1 calc R U P A 2
H27D H 0.277786 -0.016640 0.428272 0.080 Uiso 0.4 1 calc R U P A 2
C28 C 0.1835(2) 0.0179(3) 0.3145(2) 0.0530(11) Uani 1 1 d . . . . .
H28A H 0.151376 -0.016752 0.264411 0.080 Uiso 0.6 1 calc R U P A 1
H28B H 0.164188 0.075919 0.303837 0.080 Uiso 0.6 1 calc R U P A 1
H28C H 0.193244 -0.013025 0.355365 0.080 Uiso 0.6 1 calc R U P A 1
H28D H 0.158960 0.073067 0.285755 0.080 Uiso 0.4 1 calc R U P A 2
H28E H 0.162146 -0.015112 0.321977 0.080 Uiso 0.4 1 calc R U P A 2
H28F H 0.182709 -0.017709 0.282797 0.080 Uiso 0.4 1 calc R U P A 2
C29 C 0.4628(3) 0.5372(4) 0.4274(4) 0.100(2) Uani 1 1 d . . . . .
H29 H 0.437043 0.562500 0.376642 0.120 Uiso 1 1 calc R U . . .
C30 C 0.4696(3) 0.5796(4) 0.4769(4) 0.092(2) Uani 1 1 d . . . . .
H30 H 0.448478 0.635306 0.461360 0.110 Uiso 1 1 calc R U . . .
C31 C 0.5069(3) 0.5445(4) 0.5508(4) 0.104(2) Uani 1 1 d . . . . .
H31 H 0.511734 0.575580 0.586350 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 Fe1 2.4981(6) . ?
Fe1 N1 1.956(3) . ?
Fe1 C1 2.337(3) . ?
Fe1 C2 2.359(3) . ?
Fe1 C3 2.358(3) . ?
Fe1 C4 2.379(3) . ?
Fe1 C5 2.362(3) . ?
Si1 N1 1.708(3) . ?
Si1 C11 1.879(4) . ?
Si1 C12 1.876(4) . ?
Si1 C13 1.885(4) . ?
N1 Si2 1.704(3) . ?
C1 C2 1.422(5) . ?
C1 C5 1.409(5) . ?
C1 C6 1.505(5) . ?
Si2 C14 1.874(4) . ?
Si2 C15 1.870(4) . ?
Si2 C16 1.878(4) . ?
C2 C3 1.407(5) . ?
C2 C7 1.500(5) . ?
C3 C4 1.422(5) . ?
C3 C8 1.497(5) . ?
C4 C5 1.414(5) . ?
C4 C9 1.506(5) . ?
C5 C10 1.504(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2 C17A 1.530(10) . ?
N2 C17 1.513(6) . ?
N2 C20A 1.534(12) . ?
N2 C20 1.528(7) . ?
N2 C23A 1.559(10) . ?
N2 C23 1.516(6) . ?
N2 C26A 1.470(10) . ?
N2 C26 1.545(8) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.531(14) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.507(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.541(7) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19 1.509(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.473(16) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.512(9) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22 1.490(13) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.505(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.516(14) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.517(9) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25 1.466(11) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.493(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.490(17) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C27 1.514(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.491(8) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28 1.514(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.315(9) . ?
C29 C31 1.388(8) 5_666 ?
C30 H30 0.9500 . ?
C30 C31 1.376(8) . ?
C31 H31 0.9500 . ?

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 Br1 104.44(8) . . ?
N1 Fe1 C1 127.42(12) . . ?
N1 Fe1 C2 161.92(11) . . ?
N1 Fe1 C3 143.48(12) . . ?
N1 Fe1 C4 112.02(12) . . ?
N1 Fe1 C5 104.72(12) . . ?
C1 Fe1 Br1 116.89(10) . . ?
C1 Fe1 C2 35.24(12) . . ?
C1 Fe1 C3 58.44(12) . . ?
C1 Fe1 C4 57.99(14) . . ?
C1 Fe1 C5 34.90(13) . . ?
C2 Fe1 Br1 92.13(8) . . ?
C2 Fe1 C4 57.67(12) . . ?
C2 Fe1 C5 57.97(12) . . ?
C3 Fe1 Br1 100.90(8) . . ?
C3 Fe1 C2 34.71(12) . . ?
C3 Fe1 C4 34.93(11) . . ?
C3 Fe1 C5 58.16(12) . . ?
C4 Fe1 Br1 134.66(9) . . ?
C5 Fe1 Br1 149.69(9) . . ?
C5 Fe1 C4 34.70(13) . . ?
N1 Si1 C11 111.05(16) . . ?
N1 Si1 C12 111.78(17) . . ?
N1 Si1 C13 114.55(18) . . ?
C11 Si1 C13 104.48(17) . . ?
C12 Si1 C11 109.1(2) . . ?
C12 Si1 C13 105.39(19) . . ?
Si1 N1 Fe1 118.56(16) . . ?
Si2 N1 Fe1 117.47(15) . . ?
Si2 N1 Si1 123.13(16) . . ?
C2 C1 Fe1 73.25(19) . . ?
C2 C1 C6 126.3(4) . . ?
C5 C1 Fe1 73.5(2) . . ?
C5 C1 C2 107.8(3) . . ?
C5 C1 C6 125.5(4) . . ?
C6 C1 Fe1 124.9(3) . . ?
N1 Si2 C14 113.18(19) . . ?
N1 Si2 C15 112.44(18) . . ?
N1 Si2 C16 111.22(16) . . ?
C14 Si2 C16 105.01(19) . . ?
C15 Si2 C14 108.3(2) . . ?
C15 Si2 C16 106.2(2) . . ?
C1 C2 Fe1 71.51(19) . . ?
C1 C2 C7 126.4(4) . . ?
C3 C2 Fe1 72.58(18) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 C7 125.3(3) . . ?
C7 C2 Fe1 122.4(2) . . ?
C2 C3 Fe1 72.71(19) . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 C8 125.6(3) . . ?
C4 C3 Fe1 73.34(19) . . ?
C4 C3 C8 126.7(3) . . ?
C8 C3 Fe1 119.1(2) . . ?
C3 C4 Fe1 71.73(19) . . ?
C3 C4 C9 125.7(4) . . ?
C5 C4 Fe1 72.0(2) . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 C9 126.0(3) . . ?
C9 C4 Fe1 126.3(2) . . ?
C1 C5 Fe1 71.58(19) . . ?
C1 C5 C4 108.2(3) . . ?
C1 C5 C10 126.5(4) . . ?
C4 C5 Fe1 73.31(19) . . ?
C4 C5 C10 125.3(4) . . ?
C10 C5 Fe1 119.2(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17A N2 C20A 110.4(6) . . ?
C17A N2 C23A 106.4(6) . . ?
C17 N2 C20 111.2(4) . . ?
C17 N2 C23 109.0(4) . . ?
C17 N2 C26 109.3(4) . . ?
C20A N2 C23A 107.2(6) . . ?
C20 N2 C26 108.3(4) . . ?
C23 N2 C20 107.8(4) . . ?
C23 N2 C26 111.2(4) . . ?
C26A N2 C17A 108.7(6) . . ?
C26A N2 C20A 112.5(7) . . ?
C26A N2 C23A 111.5(6) . . ?
N2 C17A H17A 108.2 . . ?
N2 C17A H17B 108.2 . . ?
N2 C17A C18A 116.2(9) . . ?
H17A C17A H17B 107.4 . . ?
C18A C17A H17A 108.2 . . ?
C18A C17A H17B 108.2 . . ?
N2 C17 H17C 108.4 . . ?
N2 C17 H17D 108.4 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 N2 115.3(5) . . ?
C18 C17 H17C 108.4 . . ?
C18 C17 H17D 108.4 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C17 C18 C19 108.8(5) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C17A C18A H18C 110.3 . . ?
C17A C18A H18D 110.3 . . ?
H18C C18A H18D 108.5 . . ?
C19 C18A C17A 107.3(8) . . ?
C19 C18A H18C 110.3 . . ?
C19 C18A H18D 110.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C18A C19 H19D 109.5 . . ?
C18A C19 H19E 109.5 . . ?
C18A C19 H19F 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
N2 C20A H20A 108.4 . . ?
N2 C20A H20B 108.4 . . ?
H20A C20A H20B 107.5 . . ?
C21A C20A N2 115.3(9) . . ?
C21A C20A H20A 108.4 . . ?
C21A C20A H20B 108.4 . . ?
N2 C20 H20C 108.4 . . ?
N2 C20 H20D 108.4 . . ?
H20C C20 H20D 107.5 . . ?
C21 C20 N2 115.3(5) . . ?
C21 C20 H20C 108.4 . . ?
C21 C20 H20D 108.4 . . ?
C20A C21A H21A 108.9 . . ?
C20A C21A H21B 108.9 . . ?
C20A C21A C22 113.5(10) . . ?
H21A C21A H21B 107.7 . . ?
C22 C21A H21A 108.9 . . ?
C22 C21A H21B 108.9 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21 H21D 109.5 . . ?
H21C C21 H21D 108.1 . . ?
C22 C21 C20 110.7(5) . . ?
C22 C21 H21C 109.5 . . ?
C22 C21 H21D 109.5 . . ?
C21A C22 H22D 109.5 . . ?
C21A C22 H22E 109.5 . . ?
C21A C22 H22F 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
N2 C23A H23A 108.9 . . ?
N2 C23A H23B 108.9 . . ?
H23A C23A H23B 107.7 . . ?
C24A C23A N2 113.3(8) . . ?
C24A C23A H23A 108.9 . . ?
C24A C23A H23B 108.9 . . ?
N2 C23 H23C 108.4 . . ?
N2 C23 H23D 108.4 . . ?
N2 C23 C24 115.6(5) . . ?
H23C C23 H23D 107.4 . . ?
C24 C23 H23C 108.4 . . ?
C24 C23 H23D 108.4 . . ?
C23A C24A H24A 109.2 . . ?
C23A C24A H24B 109.2 . . ?
H24A C24A H24B 107.9 . . ?
C25 C24A C23A 112.2(9) . . ?
C25 C24A H24A 109.2 . . ?
C25 C24A H24B 109.2 . . ?
C23 C24 H24C 109.4 . . ?
C23 C24 H24D 109.4 . . ?
H24C C24 H24D 108.0 . . ?
C25 C24 C23 111.1(6) . . ?
C25 C24 H24C 109.4 . . ?
C25 C24 H24D 109.4 . . ?
C24A C25 H25D 109.5 . . ?
C24A C25 H25E 109.5 . . ?
C24A C25 H25F 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
N2 C26A H26A 107.6 . . ?
N2 C26A H26B 107.6 . . ?
N2 C26A C27A 119.0(10) . . ?
H26A C26A H26B 107.0 . . ?
C27A C26A H26A 107.6 . . ?
C27A C26A H26B 107.6 . . ?
N2 C26 H26C 108.5 . . ?
N2 C26 H26D 108.5 . . ?
H26C C26 H26D 107.5 . . ?
C27 C26 N2 115.2(6) . . ?
C27 C26 H26C 108.5 . . ?
C27 C26 H26D 108.5 . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 C26 109.8(6) . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C26A C27A H27C 108.8 . . ?
C26A C27A H27D 108.8 . . ?
C26A C27A C28 113.8(10) . . ?
H27C C27A H27D 107.7 . . ?
C28 C27A H27C 108.8 . . ?
C28 C27A H27D 108.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C27A C28 H28D 109.5 . . ?
C27A C28 H28E 109.5 . . ?
C27A C28 H28F 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C31 120.0(6) . 5_666 ?
C31 C29 H29 120.0 5_666 . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(6) . . ?
C31 C30 H30 119.5 . . ?
C29 C31 H31 120.5 5_666 . ?
C30 C31 C29 118.9(7) . 5_666 ?
C30 C31 H31 120.5 . . ?

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 Si2 C14 142.90(19) . . . . ?
Fe1 N1 Si2 C15 -94.0(2) . . . . ?
Fe1 N1 Si2 C16 25.0(2) . . . . ?
Fe1 C1 C2 C3 63.7(2) . . . . ?
Fe1 C1 C2 C7 -117.1(3) . . . . ?
Fe1 C1 C5 C4 -64.7(2) . . . . ?
Fe1 C1 C5 C10 113.1(4) . . . . ?
Fe1 C2 C3 C4 65.5(2) . . . . ?
Fe1 C2 C3 C8 -113.9(3) . . . . ?
Fe1 C3 C4 C5 63.3(2) . . . . ?
Fe1 C3 C4 C9 -122.1(3) . . . . ?
Fe1 C4 C5 C1 63.6(2) . . . . ?
Fe1 C4 C5 C10 -114.3(4) . . . . ?
Si1 N1 Si2 C14 -47.7(3) . . . . ?
Si1 N1 Si2 C15 75.4(3) . . . . ?
Si1 N1 Si2 C16 -165.6(2) . . . . ?
C1 C2 C3 Fe1 -63.0(2) . . . . ?
C1 C2 C3 C4 2.4(4) . . . . ?
C1 C2 C3 C8 -176.9(3) . . . . ?
C2 C1 C5 Fe1 65.7(2) . . . . ?
C2 C1 C5 C4 1.1(4) . . . . ?
C2 C1 C5 C10 178.9(3) . . . . ?
C2 C3 C4 Fe1 -65.1(2) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C2 C3 C4 C9 172.9(3) . . . . ?
C3 C4 C5 Fe1 -63.1(2) . . . . ?
C3 C4 C5 C1 0.4(4) . . . . ?
C3 C4 C5 C10 -177.4(3) . . . . ?
C5 C1 C2 Fe1 -65.9(2) . . . . ?
C5 C1 C2 C3 -2.2(4) . . . . ?
C5 C1 C2 C7 177.0(3) . . . . ?
C6 C1 C2 Fe1 121.3(4) . . . . ?
C6 C1 C2 C3 -174.9(3) . . . . ?
C6 C1 C2 C7 4.2(6) . . . . ?
C6 C1 C5 Fe1 -121.4(4) . . . . ?
C6 C1 C5 C4 173.9(3) . . . . ?
C6 C1 C5 C10 -8.3(6) . . . . ?
C7 C2 C3 Fe1 117.8(3) . . . . ?
C7 C2 C3 C4 -176.7(3) . . . . ?
C7 C2 C3 C8 3.9(5) . . . . ?
C8 C3 C4 Fe1 114.3(3) . . . . ?
C8 C3 C4 C5 177.6(3) . . . . ?
C8 C3 C4 C9 -7.8(5) . . . . ?
C9 C4 C5 Fe1 122.3(3) . . . . ?
C9 C4 C5 C1 -174.2(3) . . . . ?
C9 C4 C5 C10 8.0(6) . . . . ?
C11 Si1 N1 Fe1 21.1(2) . . . . ?
C11 Si1 N1 Si2 -148.19(19) . . . . ?
C12 Si1 N1 Fe1 -101.1(2) . . . . ?
C12 Si1 N1 Si2 89.7(2) . . . . ?
C13 Si1 N1 Fe1 139.15(18) . . . . ?
C13 Si1 N1 Si2 -30.1(2) . . . . ?
N2 C17A C18A C19 -179.6(7) . . . . ?
N2 C17 C18 C19 -171.1(4) . . . . ?
N2 C20A C21A C22 -175.1(7) . . . . ?
N2 C20 C21 C22 168.4(4) . . . . ?
N2 C23A C24A C25 171.9(7) . . . . ?
N2 C23 C24 C25 -179.3(4) . . . . ?
N2 C26A C27A C28 -170.0(7) . . . . ?
N2 C26 C27 C28 176.5(4) . . . . ?
C17A N2 C20A C21A -56.8(10) . . . . ?
C17A N2 C23A C24A 171.4(9) . . . . ?
C17A N2 C26A C27A -64.9(11) . . . . ?
C17 N2 C20 C21 48.6(6) . . . . ?
C17 N2 C23 C24 66.8(6) . . . . ?
C17 N2 C26 C27 -171.4(5) . . . . ?
C20A N2 C17A C18A -50.5(11) . . . . ?
C20A N2 C23A C24A -70.5(9) . . . . ?
C20A N2 C26A C27A 172.5(9) . . . . ?
C20 N2 C17 C18 61.6(6) . . . . ?
C20 N2 C23 C24 -172.4(5) . . . . ?
C20 N2 C26 C27 67.3(6) . . . . ?
C23A N2 C17A C18A 65.5(10) . . . . ?
C23A N2 C20A C21A -172.3(8) . . . . ?
C23A N2 C26A C27A 52.0(11) . . . . ?
C23 N2 C17 C18 -179.6(5) . . . . ?
C23 N2 C20 C21 -70.8(6) . . . . ?
C23 N2 C26 C27 -51.0(6) . . . . ?
C26A N2 C17A C18A -174.3(9) . . . . ?
C26A N2 C20A C21A 64.8(10) . . . . ?
C26A N2 C23A C24A 53.0(11) . . . . ?
C26 N2 C17 C18 -57.9(6) . . . . ?
C26 N2 C20 C21 168.8(5) . . . . ?
C26 N2 C23 C24 -53.8(6) . . . . ?
C29 C30 C31 C29 -0.3(11) . . . 5_666 ?
C31 C29 C30 C31 0.3(11) 5_666 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.056 0.250 257.6 44.6 ?
2 0.000 0.056 0.750 257.6 44.7 ?
3 0.500 0.444 0.250 257.6 44.6 ?
4 0.500 0.556 0.750 257.6 44.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3412
_database_code_depnum_ccdc_archive 'CCDC 2421673'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2023-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H15 Fe I2, C28 H35 Fe N4, 1.5(C6 H6)'
_chemical_formula_sum            'C44 H56 Fe2 I2 N4'
_chemical_formula_weight         1006.42
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.595(2)
_cell_length_b                   27.760(2)
_cell_length_c                   14.5083(14)
_cell_angle_alpha                90
_cell_angle_beta                 115.625(11)
_cell_angle_gamma                90
_cell_volume                     4573.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32557
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      1.72
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  0.9227
_exptl_absorpt_correction_T_min  0.6826
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 2 -3 0.0480
-8 1 -2 0.0430
-1 -3 5 0.0860
1 3 -5 0.1030
0 1 0 0.0180
0 -1 0 0.0190

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18314
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.873
_diffrn_reflns_theta_min         1.721
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
 260 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6448
_reflns_number_total             8713
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_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)'
_refine_diff_density_max         0.832
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+12.2507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_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. Rigid body (RIGU) restrains
 C27, C28, C24, C25, C26, C21, C22, C23, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.8292(5) 0.2600(2) 0.5284(4) 0.0380(12) Uani 1 1 d . . . . .
Fe1 Fe 0.83560(7) 0.19423(3) 0.57801(6) 0.03506(19) Uani 1 1 d . . . . .
N1 N 0.7313(4) 0.28689(17) 0.4762(3) 0.0381(10) Uani 1 1 d . . . . .
C2 C 0.7597(5) 0.3299(2) 0.4431(4) 0.0371(12) Uani 1 1 d . . . . .
N2 N 0.9202(4) 0.28700(17) 0.5294(3) 0.0371(10) Uani 1 1 d . . . . .
C3 C 0.8786(5) 0.3299(2) 0.4758(4) 0.0373(12) Uani 1 1 d . . . . .
N3 N 0.7242(4) 0.15037(17) 0.3717(3) 0.0378(10) Uani 1 1 d . . . . .
C4 C 0.9372(5) 0.3682(2) 0.4564(4) 0.0410(13) Uani 1 1 d . . . . .
H4 H 1.0203 0.3686 0.4797 0.049 Uiso 1 1 calc R U . . .
N4 N 0.9137(4) 0.15152(17) 0.4266(4) 0.0392(11) Uani 1 1 d . . . . .
C5 C 0.8654(6) 0.4061(2) 0.4003(4) 0.0468(14) Uani 1 1 d . . . . .
H5 H 0.9012 0.4332 0.3851 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7449(6) 0.4058(2) 0.3659(5) 0.0464(14) Uani 1 1 d . . . . .
H6 H 0.7000 0.4324 0.3272 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6885(6) 0.3678(2) 0.3867(4) 0.0434(13) Uani 1 1 d . . . . .
H7 H 0.6055 0.3674 0.3638 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6127(5) 0.2744(2) 0.4593(5) 0.0462(14) Uani 1 1 d . . . . .
H8A H 0.5795 0.3005 0.4841 0.069 Uiso 1 1 calc R U . . .
H8B H 0.6143 0.2446 0.4964 0.069 Uiso 1 1 calc R U . . .
H8C H 0.5639 0.2695 0.3861 0.069 Uiso 1 1 calc R U . . .
C9 C 1.0440(5) 0.2749(2) 0.5835(5) 0.0433(13) Uani 1 1 d . . . . .
H9A H 1.0786 0.2727 0.5348 0.065 Uiso 1 1 calc R U . . .
H9B H 1.0523 0.2438 0.6181 0.065 Uiso 1 1 calc R U . . .
H9C H 1.0847 0.2999 0.6342 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8258(5) 0.1632(2) 0.4544(4) 0.0378(12) Uani 1 1 d . . . . .
C11 C 0.7481(5) 0.1324(2) 0.2929(4) 0.0380(12) Uani 1 1 d . . . . .
C12 C 0.8683(5) 0.1333(2) 0.3279(4) 0.0398(13) Uani 1 1 d . . . . .
C13 C 0.9225(6) 0.1194(2) 0.2665(5) 0.0453(14) Uani 1 1 d . . . . .
H13 H 1.0055 0.1207 0.2898 0.054 Uiso 1 1 calc R U . . .
C14 C 0.8474(6) 0.1034(2) 0.1690(5) 0.0464(14) Uani 1 1 d . . . . .
H14 H 0.8805 0.0934 0.1243 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7264(6) 0.1015(2) 0.1346(4) 0.0451(14) Uani 1 1 d . . . . .
H15 H 0.6789 0.0898 0.0678 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6730(6) 0.1165(2) 0.1958(4) 0.0429(13) Uani 1 1 d . . . . .
H16 H 0.5900 0.1159 0.1724 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6075(5) 0.1577(2) 0.3623(5) 0.0449(14) Uani 1 1 d . . . . .
H17A H 0.6114 0.1682 0.4282 0.067 Uiso 1 1 calc R U . . .
H17B H 0.5631 0.1275 0.3416 0.067 Uiso 1 1 calc R U . . .
H17C H 0.5680 0.1825 0.3106 0.067 Uiso 1 1 calc R U . . .
C18 C 1.0383(5) 0.1559(2) 0.4916(5) 0.0483(15) Uani 1 1 d . . . . .
H18A H 1.0724 0.1802 0.4634 0.072 Uiso 1 1 calc R U . . .
H18B H 1.0768 0.1248 0.4953 0.072 Uiso 1 1 calc R U . . .
H18C H 1.0502 0.1656 0.5604 0.072 Uiso 1 1 calc R U . . .
C19 C 0.9221(7) 0.1964(3) 0.7404(5) 0.0561(15) Uani 1 1 d . U . . .
C20 C 0.9306(6) 0.1493(3) 0.7083(5) 0.0488(14) Uani 1 1 d . U . . .
C21 C 0.8146(6) 0.1317(2) 0.6550(4) 0.0482(14) Uani 1 1 d . U . . .
C22 C 0.7368(6) 0.1667(3) 0.6603(5) 0.0525(15) Uani 1 1 d . U . . .
C23 C 0.8018(7) 0.2071(3) 0.7085(5) 0.0591(16) Uani 1 1 d . U . . .
C24 C 1.0262(10) 0.2275(4) 0.8050(5) 0.109(4) Uani 1 1 d . U . . .
H24A H 1.0946 0.2181 0.7938 0.164 Uiso 1 1 calc R U . . .
H24B H 1.0442 0.2233 0.8774 0.164 Uiso 1 1 calc R U . . .
H24C H 1.0072 0.2614 0.7859 0.164 Uiso 1 1 calc R U . . .
C25 C 1.0374(8) 0.1193(4) 0.7312(7) 0.100(3) Uani 1 1 d . U . . .
H25A H 1.0293 0.1027 0.6689 0.149 Uiso 1 1 calc R U . . .
H25B H 1.0458 0.0955 0.7838 0.149 Uiso 1 1 calc R U . . .
H25C H 1.1072 0.1401 0.7559 0.149 Uiso 1 1 calc R U . . .
C26 C 0.7799(11) 0.0827(3) 0.6143(7) 0.102(3) Uani 1 1 d . U . . .
H26A H 0.7012 0.0836 0.5571 0.153 Uiso 1 1 calc R U . . .
H26B H 0.7790 0.0617 0.6682 0.153 Uiso 1 1 calc R U . . .
H26C H 0.8365 0.0703 0.5905 0.153 Uiso 1 1 calc R U . . .
C27 C 0.6071(7) 0.1613(5) 0.6219(7) 0.115(4) Uani 1 1 d . U . . .
H27A H 0.5689 0.1925 0.5968 0.173 Uiso 1 1 calc R U . . .
H27B H 0.5889 0.1502 0.6776 0.173 Uiso 1 1 calc R U . . .
H27C H 0.5780 0.1378 0.5661 0.173 Uiso 1 1 calc R U . . .
C28 C 0.7595(12) 0.2535(4) 0.7344(7) 0.114(4) Uani 1 1 d . U . . .
H28A H 0.7909 0.2807 0.7109 0.170 Uiso 1 1 calc R U . . .
H28B H 0.7868 0.2556 0.8086 0.170 Uiso 1 1 calc R U . . .
H28C H 0.6733 0.2544 0.7007 0.170 Uiso 1 1 calc R U . . .
I1 I 0.67147(4) 0.65852(2) 0.43877(3) 0.04639(13) Uani 1 1 d . . . . .
Fe2 Fe 0.67742(7) 0.60159(3) 0.29710(6) 0.0367(2) Uani 1 1 d . . . . .
I2 I 0.71054(4) 0.65963(2) 0.16652(3) 0.04286(13) Uani 1 1 d . . . . .
C29 C 0.7469(5) 0.5294(2) 0.3858(4) 0.0399(13) Uani 1 1 d . . . . .
C30 C 0.7734(5) 0.5321(2) 0.3000(4) 0.0401(13) Uani 1 1 d . . . . .
C31 C 0.6649(5) 0.5317(2) 0.2097(4) 0.0386(12) Uani 1 1 d . . . . .
C32 C 0.5724(5) 0.5302(2) 0.2410(4) 0.0391(12) Uani 1 1 d . . . . .
C33 C 0.6236(5) 0.5282(2) 0.3491(4) 0.0382(12) Uani 1 1 d . . . . .
C34 C 0.8320(5) 0.5277(2) 0.4964(4) 0.0463(14) Uani 1 1 d . . . . .
H34A H 0.9127 0.5282 0.5027 0.069 Uiso 1 1 calc R U . . .
H34B H 0.8194 0.4980 0.5271 0.069 Uiso 1 1 calc R U . . .
H34C H 0.8195 0.5556 0.5317 0.069 Uiso 1 1 calc R U . . .
C35 C 0.8932(5) 0.5338(2) 0.3030(5) 0.0465(14) Uani 1 1 d . . . . .
H35A H 0.9180 0.5011 0.2957 0.070 Uiso 1 1 calc R U . . .
H35B H 0.9490 0.5474 0.3684 0.070 Uiso 1 1 calc R U . . .
H35C H 0.8914 0.5539 0.2469 0.070 Uiso 1 1 calc R U . . .
C36 C 0.6478(6) 0.5313(2) 0.1011(4) 0.0441(14) Uani 1 1 d . . . . .
H36A H 0.5924 0.5568 0.0629 0.066 Uiso 1 1 calc R U . . .
H36B H 0.6162 0.5000 0.0703 0.066 Uiso 1 1 calc R U . . .
H36C H 0.7235 0.5369 0.0990 0.066 Uiso 1 1 calc R U . . .
C37 C 0.4440(5) 0.5243(2) 0.1690(5) 0.0483(14) Uani 1 1 d . . . . .
H37A H 0.3956 0.5347 0.2031 0.072 Uiso 1 1 calc R U . . .
H37B H 0.4276 0.4904 0.1493 0.072 Uiso 1 1 calc R U . . .
H37C H 0.4252 0.5439 0.1078 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5610(6) 0.5228(2) 0.4158(5) 0.0479(14) Uani 1 1 d . . . . .
H38A H 0.5916 0.5466 0.4712 0.072 Uiso 1 1 calc R U . . .
H38B H 0.5740 0.4903 0.4448 0.072 Uiso 1 1 calc R U . . .
H38C H 0.4765 0.5281 0.3750 0.072 Uiso 1 1 calc R U . . .
C39 C 0.3289(6) 0.1844(3) 0.6234(5) 0.0562(18) Uani 1 1 d . . . . .
H39 H 0.3227 0.2003 0.5633 0.067 Uiso 1 1 calc R U . . .
C40 C 0.3267(5) 0.2106(3) 0.7029(5) 0.0519(16) Uani 1 1 d . . . . .
H40 H 0.3193 0.2447 0.6983 0.062 Uiso 1 1 calc R U . . .
C41 C 0.3354(5) 0.1865(3) 0.7910(5) 0.0508(16) Uani 1 1 d . . . . .
H41 H 0.3334 0.2044 0.8461 0.061 Uiso 1 1 calc R U . . .
C42 C 0.3468(6) 0.1374(3) 0.7983(5) 0.0543(16) Uani 1 1 d . . . . .
H42 H 0.3527 0.1212 0.8581 0.065 Uiso 1 1 calc R U . . .
C43 C 0.3494(6) 0.1114(3) 0.7172(5) 0.0588(18) Uani 1 1 d . . . . .
H43 H 0.3577 0.0773 0.7216 0.071 Uiso 1 1 calc R U . . .
C44 C 0.3401(6) 0.1351(3) 0.6307(5) 0.0581(18) Uani 1 1 d . . . . .
H44 H 0.3415 0.1173 0.5754 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 Fe1 1.950(6) . ?
C1 N1 1.359(7) . ?
C1 N2 1.364(7) . ?
Fe1 C10 1.944(6) . ?
Fe1 C19 2.127(6) . ?
Fe1 C20 2.146(6) . ?
Fe1 C21 2.142(6) . ?
Fe1 C22 2.201(6) . ?
Fe1 C23 2.142(6) . ?
N1 C2 1.390(7) . ?
N1 C8 1.448(7) . ?
C2 C3 1.362(8) . ?
C2 C7 1.395(8) . ?
N2 C3 1.395(7) . ?
N2 C9 1.450(7) . ?
C3 C4 1.390(8) . ?
N3 C10 1.370(7) . ?
N3 C11 1.394(7) . ?
N3 C17 1.431(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(9) . ?
N4 C10 1.372(7) . ?
N4 C12 1.387(7) . ?
N4 C18 1.444(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(8) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.373(8) . ?
C11 C16 1.386(8) . ?
C12 C13 1.390(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(8) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.408(10) . ?
C19 C23 1.411(10) . ?
C19 C24 1.510(10) . ?
C20 C21 1.412(9) . ?
C20 C25 1.492(10) . ?
C21 C22 1.405(10) . ?
C21 C26 1.471(10) . ?
C22 C23 1.386(10) . ?
C22 C27 1.488(10) . ?
C23 C28 1.504(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
I1 Fe2 2.6193(9) . ?
Fe2 I2 2.6539(9) . ?
Fe2 C29 2.337(6) . ?
Fe2 C30 2.268(6) . ?
Fe2 C31 2.285(5) . ?
Fe2 C32 2.326(6) . ?
Fe2 C33 2.370(5) . ?
C29 C30 1.424(8) . ?
C29 C33 1.408(8) . ?
C29 C34 1.495(8) . ?
C30 C31 1.427(8) . ?
C30 C35 1.492(8) . ?
C31 C32 1.422(8) . ?
C31 C36 1.495(8) . ?
C32 C33 1.414(8) . ?
C32 C37 1.508(8) . ?
C33 C38 1.497(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.375(9) . ?
C39 C44 1.373(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.405(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.370(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(10) . ?
C44 H44 0.9500 . ?

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 C1 Fe1 127.1(4) . . ?
N1 C1 N2 105.0(5) . . ?
N2 C1 Fe1 127.6(4) . . ?
C1 Fe1 C19 107.6(2) . . ?
C1 Fe1 C20 141.9(3) . . ?
C1 Fe1 C21 162.9(2) . . ?
C1 Fe1 C22 125.6(3) . . ?
C1 Fe1 C23 100.3(3) . . ?
C10 Fe1 C1 95.6(2) . . ?
C10 Fe1 C19 146.3(3) . . ?
C10 Fe1 C20 110.1(3) . . ?
C10 Fe1 C21 98.6(2) . . ?
C10 Fe1 C22 121.4(3) . . ?
C10 Fe1 C23 158.6(3) . . ?
C19 Fe1 C20 38.5(3) . . ?
C19 Fe1 C21 64.2(2) . . ?
C19 Fe1 C22 63.1(3) . . ?
C19 Fe1 C23 38.6(3) . . ?
C20 Fe1 C22 63.3(2) . . ?
C21 Fe1 C20 38.4(2) . . ?
C21 Fe1 C22 37.7(3) . . ?
C23 Fe1 C20 64.3(3) . . ?
C23 Fe1 C21 63.7(3) . . ?
C23 Fe1 C22 37.2(3) . . ?
C1 N1 C2 111.0(5) . . ?
C1 N1 C8 125.7(5) . . ?
C2 N1 C8 123.3(5) . . ?
N1 C2 C7 130.9(5) . . ?
C3 C2 N1 106.8(5) . . ?
C3 C2 C7 122.3(5) . . ?
C1 N2 C3 110.7(5) . . ?
C1 N2 C9 125.4(5) . . ?
C3 N2 C9 123.8(5) . . ?
C2 C3 N2 106.5(5) . . ?
C2 C3 C4 122.0(5) . . ?
C4 C3 N2 131.4(5) . . ?
C10 N3 C11 111.1(5) . . ?
C10 N3 C17 125.3(5) . . ?
C11 N3 C17 123.4(5) . . ?
C3 C4 H4 122.4 . . ?
C3 C4 C5 115.3(6) . . ?
C5 C4 H4 122.4 . . ?
C10 N4 C12 111.4(5) . . ?
C10 N4 C18 125.1(5) . . ?
C12 N4 C18 123.5(5) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.8(6) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(6) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 H7 121.8 . . ?
C6 C7 C2 116.5(6) . . ?
C6 C7 H7 121.8 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 Fe1 125.9(4) . . ?
N3 C10 N4 104.3(5) . . ?
N4 C10 Fe1 129.7(4) . . ?
C12 C11 N3 106.5(5) . . ?
C12 C11 C16 122.7(5) . . ?
C16 C11 N3 130.7(5) . . ?
N4 C12 C13 131.7(6) . . ?
C11 C12 N4 106.6(5) . . ?
C11 C12 C13 121.7(5) . . ?
C12 C13 H13 122.1 . . ?
C12 C13 C14 115.8(6) . . ?
C14 C13 H13 122.1 . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.4(5) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 116.0(6) . . ?
C11 C16 H16 122.0 . . ?
C15 C16 H16 122.0 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Fe1 71.5(4) . . ?
C20 C19 C23 108.0(6) . . ?
C20 C19 C24 124.6(8) . . ?
C23 C19 Fe1 71.3(4) . . ?
C23 C19 C24 127.2(8) . . ?
C24 C19 Fe1 126.5(5) . . ?
C19 C20 Fe1 70.0(4) . . ?
C19 C20 C21 107.1(6) . . ?
C19 C20 C25 129.3(8) . . ?
C21 C20 Fe1 70.6(3) . . ?
C21 C20 C25 123.3(8) . . ?
C25 C20 Fe1 128.7(5) . . ?
C20 C21 Fe1 70.9(4) . . ?
C20 C21 C26 126.6(8) . . ?
C22 C21 Fe1 73.4(4) . . ?
C22 C21 C20 108.2(6) . . ?
C22 C21 C26 124.6(8) . . ?
C26 C21 Fe1 128.4(5) . . ?
C21 C22 Fe1 68.8(3) . . ?
C21 C22 C27 126.1(8) . . ?
C23 C22 Fe1 69.1(4) . . ?
C23 C22 C21 108.2(6) . . ?
C23 C22 C27 125.7(8) . . ?
C27 C22 Fe1 128.2(5) . . ?
C19 C23 Fe1 70.1(4) . . ?
C19 C23 C28 122.9(8) . . ?
C22 C23 Fe1 73.8(4) . . ?
C22 C23 C19 108.2(6) . . ?
C22 C23 C28 128.6(8) . . ?
C28 C23 Fe1 126.3(5) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
I1 Fe2 I2 105.10(3) . . ?
C29 Fe2 I1 102.48(15) . . ?
C29 Fe2 I2 140.95(14) . . ?
C29 Fe2 C33 34.8(2) . . ?
C30 Fe2 I1 134.02(15) . . ?
C30 Fe2 I2 106.41(14) . . ?
C30 Fe2 C29 36.0(2) . . ?
C30 Fe2 C31 36.5(2) . . ?
C30 Fe2 C32 60.0(2) . . ?
C30 Fe2 C33 59.1(2) . . ?
C31 Fe2 I1 158.29(15) . . ?
C31 Fe2 I2 96.52(15) . . ?
C31 Fe2 C29 59.8(2) . . ?
C31 Fe2 C32 35.9(2) . . ?
C31 Fe2 C33 59.1(2) . . ?
C32 Fe2 I1 125.71(14) . . ?
C32 Fe2 I2 120.59(14) . . ?
C32 Fe2 C29 58.9(2) . . ?
C32 Fe2 C33 35.04(19) . . ?
C33 Fe2 I1 99.19(14) . . ?
C33 Fe2 I2 154.64(14) . . ?
C30 C29 Fe2 69.3(3) . . ?
C30 C29 C34 127.6(5) . . ?
C33 C29 Fe2 73.9(3) . . ?
C33 C29 C30 107.9(5) . . ?
C33 C29 C34 124.5(5) . . ?
C34 C29 Fe2 122.8(4) . . ?
C29 C30 Fe2 74.7(3) . . ?
C29 C30 C31 108.0(5) . . ?
C29 C30 C35 126.3(5) . . ?
C31 C30 Fe2 72.4(3) . . ?
C31 C30 C35 125.7(5) . . ?
C35 C30 Fe2 119.9(4) . . ?
C30 C31 Fe2 71.1(3) . . ?
C30 C31 C36 127.7(5) . . ?
C32 C31 Fe2 73.6(3) . . ?
C32 C31 C30 107.4(5) . . ?
C32 C31 C36 124.9(5) . . ?
C36 C31 Fe2 122.4(4) . . ?
C31 C32 Fe2 70.5(3) . . ?
C31 C32 C37 124.3(5) . . ?
C33 C32 Fe2 74.2(3) . . ?
C33 C32 C31 108.2(5) . . ?
C33 C32 C37 127.0(5) . . ?
C37 C32 Fe2 127.8(4) . . ?
C29 C33 Fe2 71.3(3) . . ?
C29 C33 C32 108.6(5) . . ?
C29 C33 C38 124.1(5) . . ?
C32 C33 Fe2 70.8(3) . . ?
C32 C33 C38 127.3(5) . . ?
C38 C33 Fe2 126.5(4) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39 119.9 . . ?
C44 C39 H39 119.9 . . ?
C44 C39 C40 120.1(7) . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(7) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(6) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(7) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(7) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 120.8(7) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?

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
C1 N1 C2 C3 -0.1(6) . . . . ?
C1 N1 C2 C7 179.2(6) . . . . ?
C1 N2 C3 C2 1.5(6) . . . . ?
C1 N2 C3 C4 179.9(6) . . . . ?
Fe1 C1 N1 C2 -173.1(4) . . . . ?
Fe1 C1 N1 C8 9.2(8) . . . . ?
Fe1 C1 N2 C3 172.5(4) . . . . ?
Fe1 C1 N2 C9 -11.1(8) . . . . ?
Fe1 C19 C20 C21 -61.2(4) . . . . ?
Fe1 C19 C20 C25 124.3(7) . . . . ?
Fe1 C19 C23 C22 64.4(4) . . . . ?
Fe1 C19 C23 C28 -121.0(7) . . . . ?
Fe1 C20 C21 C22 -64.5(4) . . . . ?
Fe1 C20 C21 C26 124.2(7) . . . . ?
Fe1 C21 C22 C23 -58.0(4) . . . . ?
Fe1 C21 C22 C27 122.6(7) . . . . ?
Fe1 C22 C23 C19 -62.0(4) . . . . ?
Fe1 C22 C23 C28 123.7(7) . . . . ?
N1 C1 N2 C3 -1.5(6) . . . . ?
N1 C1 N2 C9 174.9(5) . . . . ?
N1 C2 C3 N2 -0.8(6) . . . . ?
N1 C2 C3 C4 -179.4(5) . . . . ?
N1 C2 C7 C6 -179.7(6) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
N2 C1 N1 C2 1.0(6) . . . . ?
N2 C1 N1 C8 -176.7(5) . . . . ?
N2 C3 C4 C5 -179.0(5) . . . . ?
C3 C2 C7 C6 -0.5(8) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
N3 C11 C12 N4 0.2(6) . . . . ?
N3 C11 C12 C13 -177.6(5) . . . . ?
N3 C11 C16 C15 178.8(6) . . . . ?
C4 C5 C6 C7 0.8(9) . . . . ?
N4 C12 C13 C14 -178.8(6) . . . . ?
C5 C6 C7 C2 -0.5(9) . . . . ?
C7 C2 C3 N2 179.8(5) . . . . ?
C7 C2 C3 C4 1.2(9) . . . . ?
C8 N1 C2 C3 177.7(5) . . . . ?
C8 N1 C2 C7 -3.0(9) . . . . ?
C9 N2 C3 C2 -175.0(5) . . . . ?
C9 N2 C3 C4 3.4(9) . . . . ?
C10 N3 C11 C12 1.0(6) . . . . ?
C10 N3 C11 C16 -178.2(6) . . . . ?
C10 N4 C12 C11 -1.4(7) . . . . ?
C10 N4 C12 C13 176.1(6) . . . . ?
C11 N3 C10 Fe1 175.3(4) . . . . ?
C11 N3 C10 N4 -1.8(6) . . . . ?
C11 C12 C13 C14 -1.6(9) . . . . ?
C12 N4 C10 Fe1 -174.9(4) . . . . ?
C12 N4 C10 N3 1.9(6) . . . . ?
C12 C11 C16 C15 -0.3(9) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C13 C14 C15 C16 1.2(10) . . . . ?
C14 C15 C16 C11 -1.1(9) . . . . ?
C16 C11 C12 N4 179.5(5) . . . . ?
C16 C11 C12 C13 1.7(9) . . . . ?
C17 N3 C10 Fe1 0.1(8) . . . . ?
C17 N3 C10 N4 -176.9(5) . . . . ?
C17 N3 C11 C12 176.2(5) . . . . ?
C17 N3 C11 C16 -2.9(10) . . . . ?
C18 N4 C10 Fe1 6.9(9) . . . . ?
C18 N4 C10 N3 -176.3(5) . . . . ?
C18 N4 C12 C11 176.8(5) . . . . ?
C18 N4 C12 C13 -5.7(10) . . . . ?
C19 C20 C21 Fe1 60.8(4) . . . . ?
C19 C20 C21 C22 -3.6(7) . . . . ?
C19 C20 C21 C26 -174.9(7) . . . . ?
C20 C19 C23 Fe1 -62.4(4) . . . . ?
C20 C19 C23 C22 2.0(7) . . . . ?
C20 C19 C23 C28 176.6(6) . . . . ?
C20 C21 C22 Fe1 62.8(4) . . . . ?
C20 C21 C22 C23 4.9(7) . . . . ?
C20 C21 C22 C27 -174.6(6) . . . . ?
C21 C22 C23 Fe1 57.8(4) . . . . ?
C21 C22 C23 C19 -4.2(7) . . . . ?
C21 C22 C23 C28 -178.4(7) . . . . ?
C23 C19 C20 Fe1 62.3(4) . . . . ?
C23 C19 C20 C21 1.1(7) . . . . ?
C23 C19 C20 C25 -173.5(7) . . . . ?
C24 C19 C20 Fe1 -122.1(6) . . . . ?
C24 C19 C20 C21 176.6(6) . . . . ?
C24 C19 C20 C25 2.1(11) . . . . ?
C24 C19 C23 Fe1 122.1(7) . . . . ?
C24 C19 C23 C22 -173.5(6) . . . . ?
C24 C19 C23 C28 1.1(11) . . . . ?
C25 C20 C21 Fe1 -124.2(6) . . . . ?
C25 C20 C21 C22 171.3(6) . . . . ?
C25 C20 C21 C26 0.0(10) . . . . ?
C26 C21 C22 Fe1 -125.6(7) . . . . ?
C26 C21 C22 C23 176.4(6) . . . . ?
C26 C21 C22 C27 -3.1(10) . . . . ?
C27 C22 C23 Fe1 -122.7(6) . . . . ?
C27 C22 C23 C19 175.2(6) . . . . ?
C27 C22 C23 C28 1.0(11) . . . . ?
Fe2 C29 C30 C31 -65.3(4) . . . . ?
Fe2 C29 C30 C35 116.1(6) . . . . ?
Fe2 C29 C33 C32 61.3(4) . . . . ?
Fe2 C29 C33 C38 -121.9(6) . . . . ?
Fe2 C30 C31 C32 -65.2(4) . . . . ?
Fe2 C30 C31 C36 116.8(6) . . . . ?
Fe2 C31 C32 C33 -65.1(4) . . . . ?
Fe2 C31 C32 C37 123.0(6) . . . . ?
Fe2 C32 C33 C29 -61.6(4) . . . . ?
Fe2 C32 C33 C38 121.7(6) . . . . ?
C29 C30 C31 Fe2 66.8(4) . . . . ?
C29 C30 C31 C32 1.6(7) . . . . ?
C29 C30 C31 C36 -176.5(6) . . . . ?
C30 C29 C33 Fe2 -61.4(4) . . . . ?
C30 C29 C33 C32 -0.1(7) . . . . ?
C30 C29 C33 C38 176.7(5) . . . . ?
C30 C31 C32 Fe2 63.5(4) . . . . ?
C30 C31 C32 C33 -1.7(7) . . . . ?
C30 C31 C32 C37 -173.5(5) . . . . ?
C31 C32 C33 Fe2 62.7(4) . . . . ?
C31 C32 C33 C29 1.1(7) . . . . ?
C31 C32 C33 C38 -175.6(6) . . . . ?
C33 C29 C30 Fe2 64.3(4) . . . . ?
C33 C29 C30 C31 -0.9(7) . . . . ?
C33 C29 C30 C35 -179.6(6) . . . . ?
C34 C29 C30 Fe2 -116.2(6) . . . . ?
C34 C29 C30 C31 178.6(6) . . . . ?
C34 C29 C30 C35 -0.1(10) . . . . ?
C34 C29 C33 Fe2 119.1(6) . . . . ?
C34 C29 C33 C32 -179.6(6) . . . . ?
C34 C29 C33 C38 -2.8(9) . . . . ?
C35 C30 C31 Fe2 -114.6(6) . . . . ?
C35 C30 C31 C32 -179.8(6) . . . . ?
C35 C30 C31 C36 2.2(10) . . . . ?
C36 C31 C32 Fe2 -118.4(6) . . . . ?
C36 C31 C32 C33 176.5(5) . . . . ?
C36 C31 C32 C37 4.6(9) . . . . ?
C37 C32 C33 Fe2 -125.7(6) . . . . ?
C37 C32 C33 C29 172.7(6) . . . . ?
C37 C32 C33 C38 -4.0(10) . . . . ?
C39 C40 C41 C42 0.4(9) . . . . ?
C40 C39 C44 C43 -0.1(10) . . . . ?
C40 C41 C42 C43 -0.1(10) . . . . ?
C41 C42 C43 C44 -0.3(10) . . . . ?
C42 C43 C44 C39 0.4(10) . . . . ?
C44 C39 C40 C41 -0.3(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 215.7 40.0 ?
2 0.000 0.500 0.000 215.7 40.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '130.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   12.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.012
_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 97.4
_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 51.9
_STOE_evaluation_LANA_max_2theta_desired 51.9
_STOE_evaluation_LANA_mean_redundancy 2.1
_STOE_evaluation_LANA_number_refls_after_OR 18332
_STOE_evaluation_LANA_number_refls_outliers 4437
_STOE_evaluation_LANA_number_refls_total 22769
_STOE_evaluation_LANA_number_refls_unique 8723
_STOE_evaluation_LANA_number_refls_written 18332
_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           5.3   10.9   16.5   22.1   27.7   33.3   38.9   44.5   50.1
#----------------------------------------------------------------------------
<Resolution>    6.63   3.59   2.44   1.84   1.47   1.24   1.06   0.94   0.85
N(total)          97    390    855   1572   2378   3247   4371   5370   4489
<Redundancy>     2.1    2.1    2.1    2.1    2.1    2.1    2.1    2.1    2.1
Complet. [%%]    97.1   97.9   99.4  100.0   99.5   99.2   99.5   99.8   90.4
<I/sigma>      484.0  288.8  184.2  121.9   65.6   40.9   21.5    9.7    3.8
R(int)         0.074  0.043  0.023  0.031  0.029  0.034  0.043  0.077  0.184
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     i3412
_STOE_measurement_max_exposure_per_frame '480.0 s'
_STOE_measurement_mean_exposure_per_frame '480.0 s'
_STOE_measurement_min_exposure_per_frame '480.0 s'
_STOE_measurement_total_exposure_time '34.7 h'
_STOE_measurement_total_frame_number 260
_STOE_measurement_total_run_number 1
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv1043
_database_code_depnum_ccdc_archive 'CCDC 2421674'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H49 Cl Fe2 N2'
_chemical_formula_sum            'C41 H49 Cl Fe2 N2'
_chemical_formula_weight         716.97
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.928(2)
_cell_length_b                   20.7331(15)
_cell_length_c                   10.0628(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3531.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.96
_cell_measurement_theta_min      4.26
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    7.510
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2135
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 8 0.0220
-2 -1 -9 0.0340
0 1 0 0.0410
0 -1 0 0.0490
-9 1 1 0.0290
8 0 -1 0.0200

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11672
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.318
_diffrn_reflns_theta_min         4.265
_diffrn_ambient_temperature      100(2)
_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 0.967
_diffrn_measurement_details      
;
 749 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           CuK\a
_diffrn_radiation_wavelength     1.54186
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2679
_reflns_number_total             3429
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)'
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1208P)²+4.1431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7A,H7B} of C7
 At 1.5 times of:
  All C(H,H,H) groups, {H20A,H20B} of C20
2. Restrained distances
 C20-H20A = C20-H20B
 0.95 with sigma of 0.02
 H20A-H20B
 1.55 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.76660(5) 0.250000 0.36871(8) 0.0318(3) Uani 1 2 d S T P . .
Cl1 Cl 0.46509(8) 0.250000 0.78090(14) 0.0400(4) Uani 1 2 d S T P . .
N1 N 0.6601(2) 0.30709(16) 0.5763(3) 0.0331(8) Uani 1 1 d . . . . .
C1 C 0.6412(3) 0.250000 0.6341(5) 0.0311(12) Uani 1 2 d S T P . .
Fe2 Fe 0.59689(5) 0.250000 0.81534(9) 0.0332(3) Uani 1 2 d S T P . .
C2 C 0.7149(3) 0.3191(2) 0.4699(4) 0.0330(9) Uani 1 1 d . . . . .
C3 C 0.7980(3) 0.3262(2) 0.4819(4) 0.0375(9) Uani 1 1 d . . . . .
H3 H 0.827528 0.325215 0.562234 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8293(3) 0.3351(2) 0.3512(5) 0.0410(10) Uani 1 1 d . . . . .
H4 H 0.883455 0.340370 0.329296 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7655(3) 0.3346(2) 0.2599(5) 0.0414(10) Uani 1 1 d . . . . .
H5 H 0.769747 0.339435 0.166243 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6942(3) 0.3258(2) 0.3317(4) 0.0387(10) Uani 1 1 d . . . . .
H6 H 0.642421 0.324448 0.295435 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6243(3) 0.3663(2) 0.6338(4) 0.0371(10) Uani 1 1 d . . . . .
H7A H 0.662299 0.386503 0.695888 0.045 Uiso 1 1 calc R U . . .
H7B H 0.576493 0.354441 0.684907 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6020(3) 0.4147(2) 0.5268(4) 0.0366(9) Uani 1 1 d . . . . .
C9 C 0.6495(3) 0.4684(2) 0.5017(5) 0.0418(10) Uani 1 1 d . . . . .
C10 C 0.6295(3) 0.5090(2) 0.3961(5) 0.0481(12) Uani 1 1 d . . . . .
H10 H 0.662082 0.545302 0.378314 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5645(3) 0.4984(2) 0.3165(5) 0.0456(11) Uani 1 1 d . . . . .
C12 C 0.5174(3) 0.4455(2) 0.3447(5) 0.0409(10) Uani 1 1 d . . . . .
H12 H 0.471806 0.437930 0.291952 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5347(3) 0.4033(2) 0.4478(4) 0.0355(9) Uani 1 1 d . . . . .
C14 C 0.7211(3) 0.4847(3) 0.5852(6) 0.0579(14) Uani 1 1 d . . . . .
H14A H 0.704578 0.492584 0.677086 0.087 Uiso 1 1 calc R U . . .
H14B H 0.746635 0.523388 0.549578 0.087 Uiso 1 1 calc R U . . .
H14C H 0.758368 0.448528 0.582933 0.087 Uiso 1 1 calc R U . . .
C15 C 0.5458(4) 0.5424(3) 0.1997(5) 0.0596(15) Uani 1 1 d . . . . .
H15A H 0.582058 0.532987 0.126217 0.089 Uiso 1 1 calc R U . . .
H15B H 0.552080 0.587483 0.226922 0.089 Uiso 1 1 calc R U . . .
H15C H 0.491306 0.535064 0.170571 0.089 Uiso 1 1 calc R U . . .
C16 C 0.4817(3) 0.3462(2) 0.4716(5) 0.0441(11) Uani 1 1 d . . . . .
H16A H 0.464615 0.345958 0.564668 0.066 Uiso 1 1 calc R U . . .
H16B H 0.510640 0.306396 0.452180 0.066 Uiso 1 1 calc R U . . .
H16C H 0.435373 0.349181 0.413578 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5885(4) 0.250000 1.0333(6) 0.0431(16) Uani 1 2 d S T P . .
C18 C 0.6302(3) 0.3059(2) 0.9930(4) 0.0421(11) Uani 1 1 d . . . . .
C19 C 0.6976(3) 0.2848(2) 0.9201(4) 0.0374(9) Uani 1 1 d . . . . .
C21 C 0.6066(4) 0.3740(3) 1.0179(6) 0.0721(19) Uani 1 1 d . . . . .
H21A H 0.631125 0.401974 0.951095 0.108 Uiso 1 1 calc R U . . .
H21B H 0.624192 0.387011 1.106677 0.108 Uiso 1 1 calc R U . . .
H21C H 0.549008 0.377793 1.012151 0.108 Uiso 1 1 calc R U . . .
C22 C 0.7650(3) 0.3245(3) 0.8702(5) 0.0555(14) Uani 1 1 d . . . . .
H22A H 0.809742 0.320610 0.931463 0.083 Uiso 1 1 calc R U . . .
H22B H 0.748742 0.369762 0.864332 0.083 Uiso 1 1 calc R U . . .
H22C H 0.780755 0.309133 0.781947 0.083 Uiso 1 1 calc R U . . .
C20 C 0.5148(5) 0.250000 1.1146(8) 0.073(3) Uani 1 2 d DS T P . .
H20A H 0.468(4) 0.250000 1.062(10) 0.109 Uiso 1 2 d DS U P . .
H20B H 0.523(3) 0.2936(15) 1.142(8) 0.109 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 1.964(4) 7_565 ?
Fe1 C2 1.964(4) . ?
Fe1 C3 2.019(4) . ?
Fe1 C3 2.019(4) 7_565 ?
Fe1 C4 2.066(5) 7_565 ?
Fe1 C4 2.066(5) . ?
Fe1 C5 2.068(5) 7_565 ?
Fe1 C5 2.068(5) . ?
Fe1 C6 2.027(4) . ?
Fe1 C6 2.027(4) 7_565 ?
Cl1 Fe2 2.2578(17) . ?
N1 C1 1.357(4) . ?
N1 C2 1.438(5) . ?
N1 C7 1.486(5) . ?
C1 Fe2 1.972(6) . ?
Fe2 C17 2.198(6) . ?
Fe2 C18 2.204(4) 7_565 ?
Fe2 C18 2.204(4) . ?
Fe2 C19 2.130(4) . ?
Fe2 C19 2.130(4) 7_565 ?
C2 C3 1.421(6) . ?
C2 C6 1.440(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.429(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(7) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(6) . ?
C8 C9 1.396(6) . ?
C8 C13 1.410(6) . ?
C9 C10 1.397(7) . ?
C9 C14 1.513(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(8) . ?
C11 C12 1.385(7) . ?
C11 C15 1.522(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(6) . ?
C13 C16 1.503(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.416(6) 7_565 ?
C17 C18 1.416(6) . ?
C17 C20 1.492(11) . ?
C18 C19 1.426(6) . ?
C18 C21 1.488(7) . ?
C19 C19 1.442(9) 7_565 ?
C19 C22 1.494(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.96(2) . ?
C20 H20B 0.956(19) . ?
C20 H20B 0.956(19) 7_565 ?

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
C2 Fe1 C2 93.7(2) 7_565 . ?
C2 Fe1 C3 41.77(18) . . ?
C2 Fe1 C3 113.33(18) . 7_565 ?
C2 Fe1 C3 113.33(18) 7_565 . ?
C2 Fe1 C3 41.77(18) 7_565 7_565 ?
C2 Fe1 C4 69.52(18) 7_565 7_565 ?
C2 Fe1 C4 153.66(18) 7_565 . ?
C2 Fe1 C4 153.67(18) . 7_565 ?
C2 Fe1 C4 69.52(18) . . ?
C2 Fe1 C5 152.78(18) 7_565 . ?
C2 Fe1 C5 152.79(18) . 7_565 ?
C2 Fe1 C5 69.61(17) 7_565 7_565 ?
C2 Fe1 C5 69.60(17) . . ?
C2 Fe1 C6 113.02(19) . 7_565 ?
C2 Fe1 C6 42.27(17) 7_565 7_565 ?
C2 Fe1 C6 113.02(19) 7_565 . ?
C2 Fe1 C6 42.27(17) . . ?
C3 Fe1 C3 103.0(3) . 7_565 ?
C3 Fe1 C4 125.51(19) 7_565 . ?
C3 Fe1 C4 125.51(19) . 7_565 ?
C3 Fe1 C4 40.95(18) . . ?
C3 Fe1 C4 40.95(18) 7_565 7_565 ?
C3 Fe1 C5 164.77(19) . 7_565 ?
C3 Fe1 C5 68.76(18) . . ?
C3 Fe1 C5 164.77(19) 7_565 . ?
C3 Fe1 C5 68.76(18) 7_565 7_565 ?
C3 Fe1 C6 150.39(18) 7_565 . ?
C3 Fe1 C6 69.92(18) 7_565 7_565 ?
C3 Fe1 C6 150.39(18) . 7_565 ?
C3 Fe1 C6 69.92(18) . . ?
C4 Fe1 C4 117.3(3) 7_565 . ?
C4 Fe1 C5 40.12(19) 7_565 7_565 ?
C4 Fe1 C5 40.13(19) . . ?
C4 Fe1 C5 133.15(19) 7_565 . ?
C4 Fe1 C5 133.14(19) . 7_565 ?
C5 Fe1 C5 116.0(3) 7_565 . ?
C6 Fe1 C4 163.05(19) 7_565 . ?
C6 Fe1 C4 163.05(19) . 7_565 ?
C6 Fe1 C4 68.47(19) . . ?
C6 Fe1 C4 68.47(19) 7_565 7_565 ?
C6 Fe1 C5 123.68(19) . 7_565 ?
C6 Fe1 C5 40.52(18) . . ?
C6 Fe1 C5 40.52(18) 7_565 7_565 ?
C6 Fe1 C5 123.68(19) 7_565 . ?
C6 Fe1 C6 101.6(3) . 7_565 ?
C1 N1 C2 128.5(4) . . ?
C1 N1 C7 117.2(4) . . ?
C2 N1 C7 114.2(3) . . ?
N1 C1 N1 121.4(5) 7_565 . ?
N1 C1 Fe2 119.1(2) 7_565 . ?
N1 C1 Fe2 119.1(2) . . ?
C1 Fe2 Cl1 103.50(17) . . ?
C1 Fe2 C17 161.4(2) . . ?
C1 Fe2 C18 130.79(18) . 7_565 ?
C1 Fe2 C18 130.79(18) . . ?
C1 Fe2 C19 98.83(19) . . ?
C1 Fe2 C19 98.84(19) . 7_565 ?
C17 Fe2 Cl1 95.13(18) . . ?
C17 Fe2 C18 37.52(16) . . ?
C17 Fe2 C18 37.53(16) . 7_565 ?
C18 Fe2 Cl1 112.16(13) 7_565 . ?
C18 Fe2 Cl1 112.16(13) . . ?
C18 Fe2 C18 63.4(3) . 7_565 ?
C19 Fe2 Cl1 150.09(13) 7_565 . ?
C19 Fe2 Cl1 150.09(13) . . ?
C19 Fe2 C17 63.76(19) . . ?
C19 Fe2 C17 63.76(19) 7_565 . ?
C19 Fe2 C18 64.66(17) 7_565 . ?
C19 Fe2 C18 64.66(17) . 7_565 ?
C19 Fe2 C18 38.37(17) . . ?
C19 Fe2 C18 38.37(17) 7_565 7_565 ?
C19 Fe2 C19 39.6(2) . 7_565 ?
N1 C2 Fe1 123.2(3) . . ?
N1 C2 C6 125.4(4) . . ?
C3 C2 Fe1 71.2(2) . . ?
C3 C2 N1 126.4(4) . . ?
C3 C2 C6 108.3(4) . . ?
C6 C2 Fe1 71.2(2) . . ?
Fe1 C3 H3 127.0 . . ?
C2 C3 Fe1 67.0(2) . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.5(4) . . ?
C4 C3 Fe1 71.3(3) . . ?
C4 C3 H3 126.2 . . ?
Fe1 C4 H4 127.9 . . ?
C3 C4 Fe1 67.8(2) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 70.0(3) . . ?
C5 C4 C3 108.3(4) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 127.9 . . ?
C4 C5 Fe1 69.8(3) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 C6 108.5(4) . . ?
C6 C5 Fe1 68.2(3) . . ?
C6 C5 H5 125.7 . . ?
Fe1 C6 H6 127.3 . . ?
C2 C6 Fe1 66.5(2) . . ?
C2 C6 H6 126.3 . . ?
C5 C6 Fe1 71.3(3) . . ?
C5 C6 C2 107.3(4) . . ?
C5 C6 H6 126.3 . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
N1 C7 C8 111.8(3) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 C13 119.8(4) . . ?
C13 C8 C7 119.3(4) . . ?
C8 C9 C10 118.7(4) . . ?
C8 C9 C14 122.5(4) . . ?
C10 C9 C14 118.8(4) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.6(5) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 117.8(4) . . ?
C10 C11 C15 121.2(5) . . ?
C12 C11 C15 120.9(5) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.1(5) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C16 121.6(4) . . ?
C12 C13 C8 119.1(4) . . ?
C12 C13 C16 119.3(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Fe2 71.5(3) 7_565 . ?
C18 C17 Fe2 71.5(3) . . ?
C18 C17 C18 109.9(6) . 7_565 ?
C18 C17 C20 125.0(3) . . ?
C18 C17 C20 125.0(3) 7_565 . ?
C20 C17 Fe2 127.0(5) . . ?
C17 C18 Fe2 71.0(3) . . ?
C17 C18 C19 107.2(4) . . ?
C17 C18 C21 126.5(5) . . ?
C19 C18 Fe2 68.0(2) . . ?
C19 C18 C21 126.3(5) . . ?
C21 C18 Fe2 124.5(3) . . ?
C18 C19 Fe2 73.6(3) . . ?
C18 C19 C19 107.9(3) . 7_565 ?
C18 C19 C22 128.0(5) . . ?
C19 C19 Fe2 70.21(12) 7_565 . ?
C19 C19 C22 123.4(3) 7_565 . ?
C22 C19 Fe2 129.2(3) . . ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C20 H20A 113(7) . . ?
C17 C20 H20B 92(5) . . ?
C17 C20 H20B 92(5) . 7_565 ?
H20A C20 H20B 106(3) . . ?
H20A C20 H20B 106(3) . 7_565 ?
H20B C20 H20B 142(8) . 7_565 ?

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 C2 C3 C4 60.0(3) . . . . ?
Fe1 C2 C6 C5 -59.9(3) . . . . ?
Fe1 C3 C4 C5 58.4(3) . . . . ?
Fe1 C4 C5 C6 57.2(3) . . . . ?
Fe1 C5 C6 C2 56.9(3) . . . . ?
N1 C2 C3 Fe1 117.8(4) . . . . ?
N1 C2 C3 C4 177.9(4) . . . . ?
N1 C2 C6 Fe1 -117.8(4) . . . . ?
N1 C2 C6 C5 -177.8(4) . . . . ?
N1 C7 C8 C9 -101.9(5) . . . . ?
N1 C7 C8 C13 75.0(5) . . . . ?
C1 N1 C2 Fe1 7.6(6) . . . . ?
C1 N1 C2 C3 -82.6(6) . . . . ?
C1 N1 C2 C6 97.1(6) . . . . ?
C1 N1 C7 C8 -142.1(4) . . . . ?
Fe2 C17 C18 C19 -58.6(3) . . . . ?
Fe2 C17 C18 C21 119.4(5) . . . . ?
Fe2 C18 C19 C19 -62.25(12) . . . 7_565 ?
Fe2 C18 C19 C22 127.3(4) . . . . ?
C2 N1 C1 N1 -15.2(9) . . . 7_565 ?
C2 N1 C1 Fe2 157.3(3) . . . . ?
C2 N1 C7 C8 41.6(5) . . . . ?
C2 C3 C4 Fe1 -57.4(3) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C2 C6 Fe1 61.9(3) . . . . ?
C3 C2 C6 C5 2.0(5) . . . . ?
C3 C4 C5 Fe1 -57.0(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 Fe1 -58.3(3) . . . . ?
C4 C5 C6 C2 -1.4(5) . . . . ?
C6 C2 C3 Fe1 -61.9(3) . . . . ?
C6 C2 C3 C4 -1.9(5) . . . . ?
C7 N1 C1 N1 169.0(4) . . . 7_565 ?
C7 N1 C1 Fe2 -18.5(6) . . . . ?
C7 N1 C2 Fe1 -176.5(3) . . . . ?
C7 N1 C2 C3 93.3(5) . . . . ?
C7 N1 C2 C6 -87.0(5) . . . . ?
C7 C8 C9 C10 175.5(4) . . . . ?
C7 C8 C9 C14 -5.1(7) . . . . ?
C7 C8 C13 C12 -176.0(4) . . . . ?
C7 C8 C13 C16 3.4(6) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C9 C8 C13 C12 0.9(6) . . . . ?
C9 C8 C13 C16 -179.7(4) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
C9 C10 C11 C15 -178.2(5) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C11 C12 C13 C8 0.4(7) . . . . ?
C11 C12 C13 C16 -179.0(4) . . . . ?
C13 C8 C9 C10 -1.4(6) . . . . ?
C13 C8 C9 C14 178.1(4) . . . . ?
C14 C9 C10 C11 -178.8(5) . . . . ?
C15 C11 C12 C13 177.6(4) . . . . ?
C17 C18 C19 Fe2 60.5(3) . . . . ?
C17 C18 C19 C19 -1.7(4) . . . 7_565 ?
C17 C18 C19 C22 -172.2(5) . . . . ?
C18 C17 C18 Fe2 61.5(4) 7_565 . . . ?
C18 C17 C18 C19 2.8(7) 7_565 . . . ?
C18 C17 C18 C21 -179.1(3) 7_565 . . . ?
C21 C18 C19 Fe2 -117.5(5) . . . . ?
C21 C18 C19 C19 -179.7(4) . . . 7_565 ?
C21 C18 C19 C22 9.8(7) . . . . ?
C20 C17 C18 Fe2 -122.7(6) . . . . ?
C20 C17 C18 C19 178.7(6) . . . . ?
C20 C17 C18 C21 -3.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv0784
_database_code_depnum_ccdc_archive 'CCDC 2421671'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-25 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H51 Cl Fe N2, 0.5(C6 H6)'
_chemical_formula_sum            'C40 H54 Cl Fe N2'
_chemical_formula_weight         654.15
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6577(3)
_cell_length_b                   20.9198(4)
_cell_length_c                   15.6499(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.915(2)
_cell_angle_gamma                90
_cell_volume                     3720.10(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31896
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.38
_cell_measurement_theta_min      3.59
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.392
_exptl_absorpt_coefficient_mu    4.109
_exptl_absorpt_correction_T_max  0.7612
_exptl_absorpt_correction_T_min  0.2862
_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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 3 0.0280
0 -4 -3 0.0220
-6 5 -1 0.1040
5 4 -5 0.1180
0 4 -3 0.1460
0 -6 4 0.1360
1 -2 1 0.1560
-5 -4 5 0.1600

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25425
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.976
_diffrn_reflns_theta_min         3.586
_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 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
 1524 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_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5657
_reflns_number_total             6837
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_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 1.83, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+4.9001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2. Restrained distances
 C40-C39
 1.395 with sigma of 0.001
 C39-C38
 1.395 with sigma of 0.001
3.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C32(H32), C35(H35)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C16(H16), C17(H17), C18(H18), C28(H28), C29(H29), C30(H30),
 C38(H38), C39(H39), C40(H40)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.7179(2) 0.19985(11) 0.42831(16) 0.0152(5) Uani 1 1 d . . . . .
C2 C 0.7779(2) 0.23276(12) 0.56936(17) 0.0196(5) Uani 1 1 d . . . . .
H2 H 0.778310 0.239767 0.629410 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8616(2) 0.25050(13) 0.52754(16) 0.0198(5) Uani 1 1 d . . . . .
H3 H 0.932692 0.272422 0.552154 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5234(2) 0.21406(13) 0.22427(16) 0.0195(5) Uani 1 1 d . . . . .
C5 C 0.6135(2) 0.19074(12) 0.18344(16) 0.0188(5) Uani 1 1 d . . . . .
C6 C 0.5911(2) 0.12501(13) 0.16418(17) 0.0208(6) Uani 1 1 d . . . . .
C7 C 0.4886(2) 0.10729(13) 0.19311(17) 0.0212(6) Uani 1 1 d . . . . .
C8 C 0.4474(2) 0.16160(13) 0.23161(16) 0.0195(5) Uani 1 1 d . . . . .
C9 C 0.5108(2) 0.28256(13) 0.24936(18) 0.0230(6) Uani 1 1 d . . . . .
H9A H 0.441135 0.287067 0.274134 0.028 Uiso 1 1 calc R U . . .
H9B H 0.502234 0.309705 0.197284 0.028 Uiso 1 1 calc R U . . .
H9C H 0.580967 0.295601 0.293057 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7055(2) 0.23058(13) 0.15505(18) 0.0238(6) Uani 1 1 d . . . . .
H10A H 0.721989 0.268637 0.192291 0.029 Uiso 1 1 calc R U . . .
H10B H 0.676734 0.243651 0.093863 0.029 Uiso 1 1 calc R U . . .
H10C H 0.777685 0.205462 0.160454 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6642(2) 0.08100(14) 0.12205(19) 0.0265(6) Uani 1 1 d . . . . .
H11A H 0.730008 0.104884 0.108174 0.032 Uiso 1 1 calc R U . . .
H11B H 0.615379 0.063331 0.068004 0.032 Uiso 1 1 calc R U . . .
H11C H 0.694747 0.046076 0.162483 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4346(3) 0.04170(14) 0.18551(19) 0.0277(6) Uani 1 1 d . . . . .
H12A H 0.490321 0.011356 0.220087 0.033 Uiso 1 1 calc R U . . .
H12B H 0.415999 0.028419 0.123900 0.033 Uiso 1 1 calc R U . . .
H12C H 0.362311 0.042567 0.207588 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3369(2) 0.16318(14) 0.26657(19) 0.0252(6) Uani 1 1 d . . . . .
H13A H 0.348661 0.137737 0.320408 0.030 Uiso 1 1 calc R U . . .
H13B H 0.271322 0.145368 0.222682 0.030 Uiso 1 1 calc R U . . .
H13C H 0.318945 0.207456 0.279324 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5857(2) 0.17570(12) 0.52991(16) 0.0162(5) Uani 1 1 d . . . . .
C15 C 0.4821(2) 0.21219(12) 0.51198(16) 0.0179(5) Uani 1 1 d . . . . .
C16 C 0.3824(2) 0.18450(13) 0.53184(17) 0.0214(6) Uani 1 1 d . . . . .
H16 H 0.309811 0.206977 0.518652 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3878(2) 0.12450(13) 0.57065(17) 0.0223(6) Uani 1 1 d . . . . .
H17 H 0.318828 0.106382 0.583421 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4918(2) 0.09112(13) 0.59072(17) 0.0217(6) Uani 1 1 d . . . . .
H18 H 0.494129 0.050593 0.618437 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5945(2) 0.11589(12) 0.57099(16) 0.0184(5) Uani 1 1 d . . . . .
C20 C 0.4795(2) 0.28040(13) 0.47805(18) 0.0227(6) Uani 1 1 d . . . . .
H20 H 0.529607 0.282259 0.433949 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5315(3) 0.32684(14) 0.5527(2) 0.0336(7) Uani 1 1 d . . . . .
H21A H 0.484039 0.325630 0.597079 0.040 Uiso 1 1 calc R U . . .
H21B H 0.531045 0.370287 0.529219 0.040 Uiso 1 1 calc R U . . .
H21C H 0.612507 0.314228 0.579429 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3564(2) 0.30415(14) 0.43373(19) 0.0282(6) Uani 1 1 d . . . . .
H22A H 0.317741 0.272538 0.390588 0.034 Uiso 1 1 calc R U . . .
H22B H 0.362822 0.344868 0.404188 0.034 Uiso 1 1 calc R U . . .
H22C H 0.309814 0.310263 0.478041 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7096(2) 0.07962(13) 0.59897(17) 0.0221(6) Uani 1 1 d . . . . .
H23 H 0.765345 0.095816 0.563785 0.027 Uiso 1 1 calc R U . . .
C24 C 0.6954(3) 0.00753(14) 0.5842(2) 0.0306(7) Uani 1 1 d . . . . .
H24A H 0.647371 -0.009965 0.622728 0.037 Uiso 1 1 calc R U . . .
H24B H 0.773017 -0.012871 0.597610 0.037 Uiso 1 1 calc R U . . .
H24C H 0.656620 -0.000790 0.522970 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7634(3) 0.09273(15) 0.69610(19) 0.0315(7) Uani 1 1 d . . . . .
H25A H 0.772268 0.138938 0.705657 0.038 Uiso 1 1 calc R U . . .
H25B H 0.840718 0.072158 0.712779 0.038 Uiso 1 1 calc R U . . .
H25C H 0.711623 0.075480 0.731925 0.038 Uiso 1 1 calc R U . . .
C26 C 0.8923(2) 0.24381(13) 0.37683(16) 0.0184(5) Uani 1 1 d . . . . .
C27 C 0.8931(2) 0.30661(13) 0.34587(16) 0.0209(5) Uani 1 1 d . . . . .
C28 C 0.9674(2) 0.31998(14) 0.28990(18) 0.0276(6) Uani 1 1 d . . . . .
H28 H 0.970960 0.362259 0.268489 0.033 Uiso 1 1 calc R U . . .
C29 C 1.0361(2) 0.27266(16) 0.26492(19) 0.0315(7) Uani 1 1 d . . . . .
H29 H 1.085870 0.282657 0.226293 0.038 Uiso 1 1 calc R U . . .
C30 C 1.0329(2) 0.21122(15) 0.29567(19) 0.0290(6) Uani 1 1 d . . . . .
H30 H 1.080338 0.179313 0.277531 0.035 Uiso 1 1 calc R U . . .
C31 C 0.9611(2) 0.19461(13) 0.35314(17) 0.0222(6) Uani 1 1 d . . . . .
C32 C 0.8188(2) 0.35984(13) 0.37223(18) 0.0245(6) Uani 1 1 d . . . . .
H32 H 0.756185 0.339624 0.397695 0.029 Uiso 1 1 calc R U . . .
C33 C 0.7579(3) 0.40062(14) 0.29323(19) 0.0307(7) Uani 1 1 d . . . . .
H33A H 0.817323 0.424685 0.271102 0.037 Uiso 1 1 calc R U . . .
H33B H 0.703108 0.430470 0.311416 0.037 Uiso 1 1 calc R U . . .
H33C H 0.714523 0.372669 0.246848 0.037 Uiso 1 1 calc R U . . .
C34 C 0.8932(3) 0.40271(15) 0.4426(2) 0.0376(8) Uani 1 1 d . . . . .
H34A H 0.928368 0.376869 0.494006 0.045 Uiso 1 1 calc R U . . .
H34B H 0.843255 0.435887 0.459491 0.045 Uiso 1 1 calc R U . . .
H34C H 0.955783 0.422812 0.419268 0.045 Uiso 1 1 calc R U . . .
C35 C 0.9639(2) 0.12768(13) 0.39061(19) 0.0250(6) Uani 1 1 d . . . . .
H35 H 0.888694 0.120967 0.410072 0.030 Uiso 1 1 calc R U . . .
C36 C 0.9719(3) 0.07573(16) 0.3230(2) 0.0383(8) Uani 1 1 d . . . . .
H36A H 0.908384 0.081696 0.270813 0.046 Uiso 1 1 calc R U . . .
H36B H 0.964408 0.033540 0.348392 0.046 Uiso 1 1 calc R U . . .
H36C H 1.048066 0.078786 0.306560 0.046 Uiso 1 1 calc R U . . .
C37 C 1.0652(3) 0.12120(16) 0.4713(2) 0.0383(8) Uani 1 1 d . . . . .
H37A H 1.140197 0.127699 0.454173 0.046 Uiso 1 1 calc R U . . .
H37B H 1.063715 0.078392 0.496476 0.046 Uiso 1 1 calc R U . . .
H37C H 1.056440 0.153357 0.514943 0.046 Uiso 1 1 calc R U . . .
C38 C 0.4686(4) 0.50082(19) 0.5790(2) 0.0665(14) Uani 1 1 d D . . . .
H38 H 0.445220 0.501811 0.633402 0.080 Uiso 1 1 calc R U . . .
C39 C 0.3839(3) 0.49298(18) 0.5014(3) 0.0667(14) Uani 1 1 d D . . . .
H39 H 0.303326 0.487624 0.502402 0.080 Uiso 1 1 calc R U . . .
C40 C 0.4197(4) 0.49313(17) 0.4222(2) 0.0613(12) Uani 1 1 d D . . . .
H40 H 0.362815 0.488827 0.368611 0.074 Uiso 1 1 calc R U . . .
Cl1 Cl 0.68705(6) 0.04127(3) 0.36029(4) 0.02543(15) Uani 1 1 d . . . . .
Fe1 Fe 0.63106(3) 0.14253(2) 0.31914(2) 0.01694(11) Uani 1 1 d . . . . .
N1 N 0.69105(17) 0.20239(10) 0.50836(13) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.82402(17) 0.23058(10) 0.44167(13) 0.0157(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 Fe1 2.147(2) . ?
C1 N1 1.359(3) . ?
C1 N2 1.368(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.343(4) . ?
C2 N1 1.381(3) . ?
C3 H3 0.9500 . ?
C3 N2 1.381(3) . ?
C4 C5 1.431(4) . ?
C4 C8 1.431(4) . ?
C4 C9 1.502(4) . ?
C4 Fe1 2.277(3) . ?
C5 C6 1.419(4) . ?
C5 C10 1.502(4) . ?
C5 Fe1 2.318(3) . ?
C6 C7 1.419(4) . ?
C6 C11 1.503(4) . ?
C6 Fe1 2.393(3) . ?
C7 C8 1.419(4) . ?
C7 C12 1.503(4) . ?
C7 Fe1 2.393(3) . ?
C8 C13 1.508(4) . ?
C8 Fe1 2.304(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.403(4) . ?
C14 C19 1.400(4) . ?
C14 N1 1.456(3) . ?
C15 C16 1.394(4) . ?
C15 C20 1.520(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(4) . ?
C19 C23 1.519(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.536(4) . ?
C20 C22 1.530(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.529(4) . ?
C23 C25 1.534(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.401(4) . ?
C26 C31 1.405(4) . ?
C26 N2 1.450(3) . ?
C27 C28 1.391(4) . ?
C27 C32 1.523(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(4) . ?
C31 C35 1.516(4) . ?
C32 H32 1.0000 . ?
C32 C33 1.539(4) . ?
C32 C34 1.531(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.534(4) . ?
C35 C37 1.530(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.3935(10) . ?
C38 C40 1.312(5) 3_666 ?
C39 H39 0.9500 . ?
C39 C40 1.3932(10) . ?
C40 H40 0.9500 . ?
Cl1 Fe1 2.2672(7) . ?

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 C1 Fe1 126.20(17) . . ?
N1 C1 N2 103.2(2) . . ?
N2 C1 Fe1 129.32(17) . . ?
C3 C2 H2 126.6 . . ?
C3 C2 N1 106.9(2) . . ?
N1 C2 H2 126.6 . . ?
C2 C3 H3 126.8 . . ?
C2 C3 N2 106.5(2) . . ?
N2 C3 H3 126.8 . . ?
C5 C4 C9 124.5(2) . . ?
C5 C4 Fe1 73.42(14) . . ?
C8 C4 C5 107.7(2) . . ?
C8 C4 C9 127.8(2) . . ?
C8 C4 Fe1 72.81(14) . . ?
C9 C4 Fe1 121.89(17) . . ?
C4 C5 C10 125.9(2) . . ?
C4 C5 Fe1 70.30(14) . . ?
C6 C5 C4 107.9(2) . . ?
C6 C5 C10 125.7(2) . . ?
C6 C5 Fe1 75.37(15) . . ?
C10 C5 Fe1 126.15(17) . . ?
C5 C6 C11 126.3(2) . . ?
C5 C6 Fe1 69.61(14) . . ?
C7 C6 C5 108.2(2) . . ?
C7 C6 C11 125.5(2) . . ?
C7 C6 Fe1 72.75(14) . . ?
C11 C6 Fe1 122.52(18) . . ?
C6 C7 C8 108.4(2) . . ?
C6 C7 C12 125.5(2) . . ?
C6 C7 Fe1 72.77(15) . . ?
C8 C7 C12 126.1(2) . . ?
C8 C7 Fe1 69.01(14) . . ?
C12 C7 Fe1 123.20(18) . . ?
C4 C8 C13 127.3(2) . . ?
C4 C8 Fe1 70.79(14) . . ?
C7 C8 C4 107.8(2) . . ?
C7 C8 C13 124.7(2) . . ?
C7 C8 Fe1 75.88(15) . . ?
C13 C8 Fe1 122.93(18) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 118.6(2) . . ?
C19 C14 C15 123.3(2) . . ?
C19 C14 N1 118.0(2) . . ?
C14 C15 C20 122.0(2) . . ?
C16 C15 C14 116.9(2) . . ?
C16 C15 C20 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 117.0(2) . . ?
C14 C19 C23 123.2(2) . . ?
C18 C19 C23 119.7(2) . . ?
C15 C20 H20 107.9 . . ?
C15 C20 C21 110.7(2) . . ?
C15 C20 C22 114.0(2) . . ?
C21 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C22 C20 C21 108.1(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 108.2 . . ?
C19 C23 C24 113.0(2) . . ?
C19 C23 C25 109.6(2) . . ?
C24 C23 H23 108.2 . . ?
C24 C23 C25 109.4(2) . . ?
C25 C23 H23 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 123.2(2) . . ?
C27 C26 N2 117.9(2) . . ?
C31 C26 N2 118.7(2) . . ?
C26 C27 C32 123.0(2) . . ?
C28 C27 C26 117.3(2) . . ?
C28 C27 C32 119.7(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(3) . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C35 122.6(2) . . ?
C30 C31 C26 116.5(3) . . ?
C30 C31 C35 120.9(2) . . ?
C27 C32 H32 108.0 . . ?
C27 C32 C33 112.1(2) . . ?
C27 C32 C34 111.0(2) . . ?
C33 C32 H32 108.0 . . ?
C34 C32 H32 108.0 . . ?
C34 C32 C33 109.8(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35 107.7 . . ?
C31 C35 C36 112.7(2) . . ?
C31 C35 C37 110.3(2) . . ?
C36 C35 H35 107.7 . . ?
C37 C35 H35 107.7 . . ?
C37 C35 C36 110.6(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38 119.7 . . ?
C40 C38 H38 119.7 3_666 . ?
C40 C38 C39 120.7(3) 3_666 . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.7(3) . . ?
C40 C39 H39 120.6 . . ?
C38 C40 C39 120.6(3) 3_666 . ?
C38 C40 H40 119.7 3_666 . ?
C39 C40 H40 119.7 . . ?
C1 Fe1 C4 104.18(9) . . ?
C1 Fe1 C5 114.54(9) . . ?
C1 Fe1 C6 147.38(9) . . ?
C1 Fe1 C7 160.91(9) . . ?
C1 Fe1 C8 125.93(9) . . ?
C1 Fe1 Cl1 103.95(7) . . ?
C4 Fe1 C5 36.28(9) . . ?
C4 Fe1 C6 59.07(9) . . ?
C4 Fe1 C7 59.03(9) . . ?
C4 Fe1 C8 36.40(9) . . ?
C5 Fe1 C6 35.02(9) . . ?
C5 Fe1 C7 58.40(9) . . ?
C7 Fe1 C6 34.48(9) . . ?
C8 Fe1 C5 60.00(9) . . ?
C8 Fe1 C6 58.65(9) . . ?
C8 Fe1 C7 35.11(9) . . ?
Cl1 Fe1 C4 151.75(7) . . ?
Cl1 Fe1 C5 128.87(7) . . ?
Cl1 Fe1 C6 97.08(7) . . ?
Cl1 Fe1 C7 92.81(7) . . ?
Cl1 Fe1 C8 120.06(7) . . ?
C1 N1 C2 111.8(2) . . ?
C1 N1 C14 125.4(2) . . ?
C2 N1 C14 122.8(2) . . ?
C1 N2 C3 111.7(2) . . ?
C1 N2 C26 127.0(2) . . ?
C3 N2 C26 121.2(2) . . ?

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
C2 C3 N2 C1 -0.6(3) . . . . ?
C2 C3 N2 C26 178.1(2) . . . . ?
C3 C2 N1 C1 0.5(3) . . . . ?
C3 C2 N1 C14 179.3(2) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C4 C5 C6 C11 -179.3(2) . . . . ?
C4 C5 C6 Fe1 -63.24(17) . . . . ?
C5 C4 C8 C7 -1.8(3) . . . . ?
C5 C4 C8 C13 -177.1(2) . . . . ?
C5 C4 C8 Fe1 65.67(17) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C5 C6 C7 C12 -179.8(2) . . . . ?
C5 C6 C7 Fe1 -60.89(17) . . . . ?
C6 C7 C8 C4 1.6(3) . . . . ?
C6 C7 C8 C13 177.0(2) . . . . ?
C6 C7 C8 Fe1 -62.48(18) . . . . ?
C8 C4 C5 C6 1.3(3) . . . . ?
C8 C4 C5 C10 173.8(2) . . . . ?
C8 C4 C5 Fe1 -65.26(17) . . . . ?
C9 C4 C5 C6 -175.8(2) . . . . ?
C9 C4 C5 C10 -3.3(4) . . . . ?
C9 C4 C5 Fe1 117.7(2) . . . . ?
C9 C4 C8 C7 175.1(2) . . . . ?
C9 C4 C8 C13 -0.1(4) . . . . ?
C9 C4 C8 Fe1 -117.4(3) . . . . ?
C10 C5 C6 C7 -172.8(2) . . . . ?
C10 C5 C6 C11 8.3(4) . . . . ?
C10 C5 C6 Fe1 124.3(3) . . . . ?
C11 C6 C7 C8 178.1(2) . . . . ?
C11 C6 C7 C12 -0.9(4) . . . . ?
C11 C6 C7 Fe1 118.0(3) . . . . ?
C12 C7 C8 C4 -179.4(2) . . . . ?
C12 C7 C8 C13 -4.0(4) . . . . ?
C12 C7 C8 Fe1 116.5(3) . . . . ?
C14 C15 C16 C17 2.4(4) . . . . ?
C14 C15 C20 C21 -77.5(3) . . . . ?
C14 C15 C20 C22 160.4(2) . . . . ?
C14 C19 C23 C24 -141.7(3) . . . . ?
C14 C19 C23 C25 96.1(3) . . . . ?
C15 C14 C19 C18 3.1(4) . . . . ?
C15 C14 C19 C23 -173.4(2) . . . . ?
C15 C14 N1 C1 -84.0(3) . . . . ?
C15 C14 N1 C2 97.3(3) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C15 C20 C21 98.4(3) . . . . ?
C16 C15 C20 C22 -23.7(3) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C17 C18 C19 C14 -0.2(4) . . . . ?
C17 C18 C19 C23 176.3(2) . . . . ?
C18 C19 C23 C24 42.0(3) . . . . ?
C18 C19 C23 C25 -80.3(3) . . . . ?
C19 C14 C15 C16 -4.1(4) . . . . ?
C19 C14 C15 C20 172.0(2) . . . . ?
C19 C14 N1 C1 98.6(3) . . . . ?
C19 C14 N1 C2 -80.0(3) . . . . ?
C20 C15 C16 C17 -173.8(2) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C26 C27 C32 C33 -135.7(3) . . . . ?
C26 C27 C32 C34 101.2(3) . . . . ?
C26 C31 C35 C36 142.8(3) . . . . ?
C26 C31 C35 C37 -93.0(3) . . . . ?
C27 C26 C31 C30 0.1(4) . . . . ?
C27 C26 C31 C35 177.0(2) . . . . ?
C27 C26 N2 C1 104.9(3) . . . . ?
C27 C26 N2 C3 -73.5(3) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C27 C32 C33 45.6(3) . . . . ?
C28 C27 C32 C34 -77.5(3) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 C26 0.6(4) . . . . ?
C29 C30 C31 C35 -176.4(3) . . . . ?
C30 C31 C35 C36 -40.4(3) . . . . ?
C30 C31 C35 C37 83.8(3) . . . . ?
C31 C26 C27 C28 -0.9(4) . . . . ?
C31 C26 C27 C32 -179.6(2) . . . . ?
C31 C26 N2 C1 -79.8(3) . . . . ?
C31 C26 N2 C3 101.8(3) . . . . ?
C32 C27 C28 C29 179.9(3) . . . . ?
C38 C39 C40 C38 1.5(6) . . . 3_666 ?
C40 C38 C39 C40 -1.5(6) 3_666 . . . ?
Fe1 C1 N1 C2 167.08(17) . . . . ?
Fe1 C1 N1 C14 -11.7(3) . . . . ?
Fe1 C1 N2 C3 -166.52(18) . . . . ?
Fe1 C1 N2 C26 14.9(4) . . . . ?
Fe1 C4 C5 C6 66.59(17) . . . . ?
Fe1 C4 C5 C10 -120.9(2) . . . . ?
Fe1 C4 C8 C7 -67.47(18) . . . . ?
Fe1 C4 C8 C13 117.3(3) . . . . ?
Fe1 C5 C6 C7 62.89(18) . . . . ?
Fe1 C5 C6 C11 -116.0(3) . . . . ?
Fe1 C6 C7 C8 60.11(18) . . . . ?
Fe1 C6 C7 C12 -118.9(3) . . . . ?
Fe1 C7 C8 C4 64.08(17) . . . . ?
Fe1 C7 C8 C13 -120.5(3) . . . . ?
N1 C1 N2 C3 0.8(3) . . . . ?
N1 C1 N2 C26 -177.7(2) . . . . ?
N1 C2 C3 N2 0.0(3) . . . . ?
N1 C14 C15 C16 178.7(2) . . . . ?
N1 C14 C15 C20 -5.2(3) . . . . ?
N1 C14 C19 C18 -179.7(2) . . . . ?
N1 C14 C19 C23 3.8(4) . . . . ?
N2 C1 N1 C2 -0.8(3) . . . . ?
N2 C1 N1 C14 -179.6(2) . . . . ?
N2 C26 C27 C28 174.2(2) . . . . ?
N2 C26 C27 C32 -4.6(4) . . . . ?
N2 C26 C31 C30 -175.0(2) . . . . ?
N2 C26 C31 C35 1.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv1034
_database_code_depnum_ccdc_archive 'CCDC 2421675'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H35 Fe N2, C10 H15 Cl2 Fe, 2(C7 H8)'
_chemical_formula_sum            'C55 H66 Cl2 Fe2 N2'
_chemical_formula_weight         937.69
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5906(7)
_cell_length_b                   14.1602(7)
_cell_length_c                   15.1245(8)
_cell_angle_alpha                70.092(4)
_cell_angle_beta                 89.668(4)
_cell_angle_gamma                73.820(4)
_cell_volume                     2423.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14222
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.00
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    6.093
_exptl_absorpt_correction_T_max  0.7925
_exptl_absorpt_correction_T_min  0.1804
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -6 4 0.0680
2 3 -5 0.0900
-1 0 0 0.0100
1 0 0 0.0200
0 1 1 0.0260
0 -1 -1 0.0260

_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22014
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.010
_diffrn_reflns_theta_min         3.123
_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 0.982
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
 1766 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           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6415
_reflns_number_total             8991
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)'
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²+3.2500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1593
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C15(H15), C17(H17), C25(H25), C27(H27), C50(H50), C51(H51), C52(H52), C53(H53),
  C54(H54), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C55(H55A,H55B,H55C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.71586(5) 0.51044(5) 0.26648(5) 0.01886(17) Uani 1 1 d . . . . .
N1 N 0.5628(3) 0.7260(3) 0.1718(2) 0.0181(7) Uani 1 1 d . . . . .
C1 C 0.5124(3) 0.7209(3) 0.2487(3) 0.0186(9) Uani 1 1 d . . . . .
H1 H 0.449530 0.779543 0.241878 0.022 Uiso 1 1 calc R U . . .
N2 N 0.5344(3) 0.6482(2) 0.3338(2) 0.0174(7) Uani 1 1 d . . . . .
C2 C 0.6503(3) 0.6415(3) 0.1614(3) 0.0195(8) Uani 1 1 d . . . . .
C3 C 0.7671(4) 0.6276(3) 0.1742(3) 0.0231(9) Uani 1 1 d . . . . .
H3 H 0.800804 0.673890 0.188123 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8229(4) 0.5314(3) 0.1620(3) 0.0253(9) Uani 1 1 d . . . . .
H4 H 0.901157 0.501008 0.167737 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7420(4) 0.4884(3) 0.1397(3) 0.0259(10) Uani 1 1 d . . . . .
H5 H 0.757179 0.424483 0.127817 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6341(4) 0.5567(3) 0.1379(3) 0.0223(9) Uani 1 1 d . . . . .
H6 H 0.564977 0.547643 0.123776 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6182(3) 0.5488(3) 0.3582(3) 0.0192(8) Uani 1 1 d . . . . .
C8 C 0.7307(4) 0.5275(3) 0.3928(3) 0.0237(9) Uani 1 1 d . . . . .
H8 H 0.761905 0.575247 0.406730 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7879(4) 0.4218(3) 0.4026(3) 0.0259(10) Uani 1 1 d . . . . .
H9 H 0.864383 0.386610 0.423224 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7089(4) 0.3781(3) 0.3756(3) 0.0275(10) Uani 1 1 d . . . . .
H10 H 0.724384 0.308644 0.375248 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6039(4) 0.4554(3) 0.3495(3) 0.0223(9) Uani 1 1 d . . . . .
H11 H 0.536690 0.446909 0.329978 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5209(4) 0.8206(3) 0.0847(3) 0.0224(9) Uani 1 1 d . . . . .
H12A H 0.455596 0.870129 0.097996 0.027 Uiso 1 1 calc R U . . .
H12B H 0.496124 0.799140 0.034480 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6074(3) 0.8761(3) 0.0496(3) 0.0219(9) Uani 1 1 d . . . . .
C14 C 0.6584(4) 0.8704(3) -0.0309(3) 0.0263(10) Uani 1 1 d . . . . .
C15 C 0.7342(4) 0.9269(3) -0.0644(3) 0.0285(10) Uani 1 1 d . . . . .
H15 H 0.767903 0.923458 -0.120006 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7618(4) 0.9885(3) -0.0182(4) 0.0310(11) Uani 1 1 d . . . . .
C17 C 0.7115(4) 0.9919(3) 0.0617(4) 0.0293(11) Uani 1 1 d . . . . .
H17 H 0.729451 1.033397 0.093828 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6354(4) 0.9374(3) 0.0979(3) 0.0247(10) Uani 1 1 d . . . . .
C19 C 0.6355(5) 0.8032(4) -0.0836(4) 0.0341(11) Uani 1 1 d . . . . .
H19A H 0.655879 0.729579 -0.041248 0.051 Uiso 1 1 calc R U . . .
H19B H 0.679644 0.809467 -0.137825 0.051 Uiso 1 1 calc R U . . .
H19C H 0.556374 0.826960 -0.105947 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8421(4) 1.0509(4) -0.0574(4) 0.0424(14) Uani 1 1 d . . . . .
H20A H 0.804660 1.125827 -0.071823 0.064 Uiso 1 1 calc R U . . .
H20B H 0.867467 1.039295 -0.115278 0.064 Uiso 1 1 calc R U . . .
H20C H 0.906046 1.027974 -0.010595 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5842(4) 0.9443(4) 0.1864(3) 0.0329(11) Uani 1 1 d . . . . .
H21A H 0.503139 0.964258 0.174965 0.049 Uiso 1 1 calc R U . . .
H21B H 0.605486 0.997199 0.204493 0.049 Uiso 1 1 calc R U . . .
H21C H 0.610741 0.875804 0.237495 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4654(3) 0.6643(3) 0.4115(3) 0.0202(9) Uani 1 1 d . . . . .
H22A H 0.512755 0.629458 0.472415 0.024 Uiso 1 1 calc R U . . .
H22B H 0.405777 0.630353 0.415225 0.024 Uiso 1 1 calc R U . . .
C23 C 0.4135(4) 0.7790(3) 0.3974(3) 0.0205(9) Uani 1 1 d . . . . .
C24 C 0.4818(4) 0.8375(3) 0.4114(3) 0.0228(9) Uani 1 1 d . . . . .
C25 C 0.4351(4) 0.9439(3) 0.3959(3) 0.0263(10) Uani 1 1 d . . . . .
H25 H 0.481243 0.983555 0.404604 0.032 Uiso 1 1 calc R U . . .
C26 C 0.3221(4) 0.9935(3) 0.3679(3) 0.0258(10) Uani 1 1 d . . . . .
C27 C 0.2558(4) 0.9347(3) 0.3559(3) 0.0261(10) Uani 1 1 d . . . . .
H27 H 0.178473 0.967684 0.338113 0.031 Uiso 1 1 calc R U . . .
C28 C 0.2997(3) 0.8277(3) 0.3694(3) 0.0209(9) Uani 1 1 d . . . . .
C29 C 0.6041(4) 0.7876(4) 0.4438(3) 0.0276(10) Uani 1 1 d . . . . .
H29A H 0.613681 0.733095 0.506478 0.041 Uiso 1 1 calc R U . . .
H29B H 0.637384 0.841358 0.447011 0.041 Uiso 1 1 calc R U . . .
H29C H 0.640652 0.756004 0.398952 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2730(4) 1.1090(4) 0.3533(4) 0.0374(12) Uani 1 1 d . . . . .
H30A H 0.262312 1.117401 0.414694 0.056 Uiso 1 1 calc R U . . .
H30B H 0.201276 1.136485 0.314913 0.056 Uiso 1 1 calc R U . . .
H30C H 0.323775 1.147805 0.320706 0.056 Uiso 1 1 calc R U . . .
C31 C 0.2241(4) 0.7692(3) 0.3518(3) 0.0266(10) Uani 1 1 d . . . . .
H31A H 0.250616 0.741271 0.302011 0.040 Uiso 1 1 calc R U . . .
H31B H 0.148551 0.817057 0.331844 0.040 Uiso 1 1 calc R U . . .
H31C H 0.223890 0.711048 0.409983 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.32416(9) 0.66310(9) 0.14103(8) 0.0284(2) Uani 1 1 d . . . . .
Fe2 Fe 0.22184(5) 0.56675(5) 0.23493(5) 0.01934(17) Uani 1 1 d . . . . .
Cl2 Cl 0.32090(8) 0.48091(8) 0.37907(7) 0.0253(2) Uani 1 1 d . . . . .
C32 C 0.0746(3) 0.6030(4) 0.1272(3) 0.0258(10) Uani 1 1 d . . . . .
C33 C 0.0327(3) 0.6540(3) 0.1919(3) 0.0235(9) Uani 1 1 d . . . . .
C34 C 0.0423(3) 0.5749(3) 0.2828(3) 0.0219(9) Uani 1 1 d . . . . .
C35 C 0.0887(3) 0.4763(3) 0.2741(3) 0.0237(9) Uani 1 1 d . . . . .
C36 C 0.1118(3) 0.4921(3) 0.1788(3) 0.0250(10) Uani 1 1 d . . . . .
C37 C 0.0752(5) 0.6561(5) 0.0243(4) 0.0427(13) Uani 1 1 d . . . . .
H37A H 0.114672 0.709174 0.013544 0.064 Uiso 1 1 calc R U . . .
H37B H -0.001399 0.690217 -0.005001 0.064 Uiso 1 1 calc R U . . .
H37C H 0.112863 0.604190 -0.003683 0.064 Uiso 1 1 calc R U . . .
C38 C -0.0158(4) 0.7699(3) 0.1672(4) 0.0371(12) Uani 1 1 d . . . . .
H38A H 0.003365 0.789930 0.219627 0.056 Uiso 1 1 calc R U . . .
H38B H -0.096782 0.788927 0.155610 0.056 Uiso 1 1 calc R U . . .
H38C H 0.014314 0.806883 0.110198 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0096(4) 0.5948(4) 0.3717(4) 0.0374(12) Uani 1 1 d . . . . .
H39A H -0.033993 0.548314 0.404912 0.056 Uiso 1 1 calc R U . . .
H39B H -0.035104 0.668190 0.355897 0.056 Uiso 1 1 calc R U . . .
H39C H 0.076597 0.580944 0.412399 0.056 Uiso 1 1 calc R U . . .
C40 C 0.1126(4) 0.3713(3) 0.3524(4) 0.0352(12) Uani 1 1 d . . . . .
H40A H 0.189326 0.329691 0.352781 0.053 Uiso 1 1 calc R U . . .
H40B H 0.061456 0.334114 0.342289 0.053 Uiso 1 1 calc R U . . .
H40C H 0.102704 0.381601 0.413118 0.053 Uiso 1 1 calc R U . . .
C41 C 0.1546(4) 0.4067(5) 0.1375(4) 0.0419(13) Uani 1 1 d . . . . .
H41A H 0.204429 0.344472 0.185602 0.063 Uiso 1 1 calc R U . . .
H41B H 0.195216 0.432021 0.083269 0.063 Uiso 1 1 calc R U . . .
H41C H 0.091813 0.388448 0.116947 0.063 Uiso 1 1 calc R U . . .
C49 C 0.4256(4) 0.7738(4) 0.7328(4) 0.0342(11) Uani 1 1 d . . . . .
C50 C 0.3454(4) 0.7972(4) 0.7914(3) 0.0303(10) Uani 1 1 d . . . . .
H50 H 0.282737 0.857479 0.766267 0.036 Uiso 1 1 calc R U . . .
C51 C 0.3544(4) 0.7351(4) 0.8851(4) 0.0330(11) Uani 1 1 d . . . . .
H51 H 0.299157 0.752890 0.924501 0.040 Uiso 1 1 calc R U . . .
C52 C 0.4444(4) 0.6471(4) 0.9212(4) 0.0340(11) Uani 1 1 d . . . . .
H52 H 0.450232 0.603105 0.985509 0.041 Uiso 1 1 calc R U . . .
C53 C 0.5254(4) 0.6221(4) 0.8654(4) 0.0399(13) Uani 1 1 d . . . . .
H53 H 0.587837 0.561798 0.891301 0.048 Uiso 1 1 calc R U . . .
C54 C 0.5167(4) 0.6845(4) 0.7716(4) 0.0410(13) Uani 1 1 d . . . . .
H54 H 0.572984 0.666656 0.733037 0.049 Uiso 1 1 calc R U . . .
C55 C 0.4124(6) 0.8403(6) 0.6309(4) 0.063(2) Uani 1 1 d . . . . .
H55A H 0.375378 0.811249 0.594095 0.094 Uiso 1 1 calc R U . . .
H55B H 0.485708 0.841253 0.609203 0.094 Uiso 1 1 calc R U . . .
H55C H 0.367408 0.912020 0.622251 0.094 Uiso 1 1 calc R U . . .
C42 C 0.0835(4) 1.0041(4) -0.3470(4) 0.0391(12) Uani 1 1 d . . . . .
C43 C 0.0583(4) 0.9832(4) -0.2544(4) 0.0386(12) Uani 1 1 d . . . . .
H43 H 0.054426 1.034179 -0.225869 0.046 Uiso 1 1 calc R U . . .
C44 C 0.0385(5) 0.8886(4) -0.2022(4) 0.0448(14) Uani 1 1 d . . . . .
H44 H 0.022784 0.875155 -0.138287 0.054 Uiso 1 1 calc R U . . .
C45 C 0.0416(5) 0.8151(5) -0.2428(5) 0.0507(16) Uani 1 1 d . . . . .
H45 H 0.027178 0.750970 -0.207598 0.061 Uiso 1 1 calc R U . . .
C46 C 0.0654(4) 0.8347(5) -0.3336(5) 0.0486(15) Uani 1 1 d . . . . .
H46 H 0.068394 0.783167 -0.361329 0.058 Uiso 1 1 calc R U . . .
C47 C 0.0853(5) 0.9272(5) -0.3864(4) 0.0474(14) Uani 1 1 d . . . . .
H47 H 0.100414 0.939296 -0.450271 0.057 Uiso 1 1 calc R U . . .
C48 C 0.1060(6) 1.1049(5) -0.4026(6) 0.071(2) Uani 1 1 d . . . . .
H48A H 0.035512 1.159575 -0.429538 0.106 Uiso 1 1 calc R U . . .
H48B H 0.151053 1.095186 -0.453623 0.106 Uiso 1 1 calc R U . . .
H48C H 0.146352 1.126089 -0.360966 0.106 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 1.950(4) . ?
Fe1 C3 2.032(4) . ?
Fe1 C4 2.069(4) . ?
Fe1 C5 2.056(5) . ?
Fe1 C6 2.013(4) . ?
Fe1 C7 1.963(4) . ?
Fe1 C8 2.021(4) . ?
Fe1 C9 2.065(4) . ?
Fe1 C10 2.056(4) . ?
Fe1 C11 2.024(4) . ?
N1 C1 1.311(5) . ?
N1 C2 1.436(5) . ?
N1 C12 1.490(5) . ?
C1 H1 0.9500 . ?
C1 N2 1.318(5) . ?
N2 C7 1.433(5) . ?
N2 C22 1.499(5) . ?
C2 C3 1.434(6) . ?
C2 C6 1.427(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.425(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.425(6) . ?
C7 C11 1.432(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.426(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.435(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.416(6) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.508(6) . ?
C13 C14 1.389(6) . ?
C13 C18 1.420(6) . ?
C14 C15 1.398(6) . ?
C14 C19 1.515(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(7) . ?
C16 C17 1.370(7) . ?
C16 C20 1.512(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C18 C21 1.504(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.512(5) . ?
C23 C24 1.410(6) . ?
C23 C28 1.401(6) . ?
C24 C25 1.392(6) . ?
C24 C29 1.509(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(6) . ?
C26 C27 1.383(6) . ?
C26 C30 1.516(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.402(6) . ?
C28 C31 1.502(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Cl1 Fe2 2.2752(12) . ?
Fe2 Cl2 2.2732(12) . ?
Fe2 C32 2.299(4) . ?
Fe2 C33 2.335(4) . ?
Fe2 C34 2.354(4) . ?
Fe2 C35 2.339(4) . ?
Fe2 C36 2.280(4) . ?
C32 C33 1.421(7) . ?
C32 C36 1.433(6) . ?
C32 C37 1.482(7) . ?
C33 C34 1.427(6) . ?
C33 C38 1.494(6) . ?
C34 C35 1.405(6) . ?
C34 C39 1.498(7) . ?
C35 C36 1.423(7) . ?
C35 C40 1.503(6) . ?
C36 C41 1.513(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C49 C50 1.385(7) . ?
C49 C54 1.397(8) . ?
C49 C55 1.489(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.376(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.368(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(8) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C42 C43 1.384(8) . ?
C42 C47 1.403(8) . ?
C42 C48 1.493(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.369(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.354(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(9) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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
C2 Fe1 C3 42.16(17) . . ?
C2 Fe1 C4 69.49(17) . . ?
C2 Fe1 C5 69.53(17) . . ?
C2 Fe1 C6 42.19(17) . . ?
C2 Fe1 C7 95.31(17) . . ?
C2 Fe1 C8 114.49(17) . . ?
C2 Fe1 C9 154.34(18) . . ?
C2 Fe1 C10 153.61(18) . . ?
C2 Fe1 C11 114.00(17) . . ?
C3 Fe1 C4 40.55(17) . . ?
C3 Fe1 C5 68.62(18) . . ?
C3 Fe1 C9 125.18(18) . . ?
C3 Fe1 C10 164.12(19) . . ?
C5 Fe1 C4 40.22(18) . . ?
C5 Fe1 C9 132.31(18) . . ?
C6 Fe1 C3 70.42(18) . . ?
C6 Fe1 C4 69.08(17) . . ?
C6 Fe1 C5 40.99(17) . . ?
C6 Fe1 C8 150.22(17) . . ?
C6 Fe1 C9 162.62(18) . . ?
C6 Fe1 C10 122.53(19) . . ?
C6 Fe1 C11 100.35(18) . . ?
C7 Fe1 C3 116.16(17) . . ?
C7 Fe1 C4 156.21(17) . . ?
C7 Fe1 C5 152.02(18) . . ?
C7 Fe1 C6 112.34(17) . . ?
C7 Fe1 C8 41.90(17) . . ?
C7 Fe1 C9 69.70(17) . . ?
C7 Fe1 C10 69.45(17) . . ?
C7 Fe1 C11 42.05(17) . . ?
C8 Fe1 C3 104.73(18) . . ?
C8 Fe1 C4 126.94(18) . . ?
C8 Fe1 C5 165.93(18) . . ?
C8 Fe1 C9 40.82(17) . . ?
C8 Fe1 C10 68.88(18) . . ?
C8 Fe1 C11 70.06(18) . . ?
C9 Fe1 C4 116.53(18) . . ?
C10 Fe1 C4 131.26(18) . . ?
C10 Fe1 C5 114.04(18) . . ?
C10 Fe1 C9 40.75(19) . . ?
C11 Fe1 C3 152.63(17) . . ?
C11 Fe1 C4 160.86(18) . . ?
C11 Fe1 C5 121.68(18) . . ?
C11 Fe1 C9 69.14(18) . . ?
C11 Fe1 C10 40.61(17) . . ?
C1 N1 C2 124.6(3) . . ?
C1 N1 C12 119.3(3) . . ?
C2 N1 C12 115.8(3) . . ?
N1 C1 H1 114.6 . . ?
N1 C1 N2 130.8(4) . . ?
N2 C1 H1 114.6 . . ?
C1 N2 C7 124.4(3) . . ?
C1 N2 C22 120.0(3) . . ?
C7 N2 C22 115.5(3) . . ?
N1 C2 Fe1 122.3(3) . . ?
C3 C2 Fe1 72.0(2) . . ?
C3 C2 N1 125.9(4) . . ?
C6 C2 Fe1 71.3(2) . . ?
C6 C2 N1 125.0(4) . . ?
C6 C2 C3 109.2(4) . . ?
Fe1 C3 H3 127.9 . . ?
C2 C3 Fe1 65.9(2) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 Fe1 71.1(2) . . ?
C4 C3 C2 106.8(4) . . ?
C4 C3 H3 126.6 . . ?
Fe1 C4 H4 128.1 . . ?
C3 C4 Fe1 68.3(2) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 69.4(3) . . ?
C5 C4 C3 108.5(4) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 127.8 . . ?
C4 C5 Fe1 70.4(3) . . ?
C4 C5 H5 125.5 . . ?
C4 C5 C6 109.0(4) . . ?
C6 C5 Fe1 67.9(2) . . ?
C6 C5 H5 125.5 . . ?
Fe1 C6 H6 127.1 . . ?
C2 C6 Fe1 66.6(2) . . ?
C2 C6 H6 126.7 . . ?
C5 C6 Fe1 71.1(3) . . ?
C5 C6 C2 106.5(4) . . ?
C5 C6 H6 126.7 . . ?
N2 C7 Fe1 122.2(3) . . ?
C8 C7 Fe1 71.2(2) . . ?
C8 C7 N2 125.5(4) . . ?
C8 C7 C11 108.7(4) . . ?
C11 C7 Fe1 71.3(2) . . ?
C11 C7 N2 125.8(4) . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 66.9(2) . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.8(4) . . ?
C9 C8 Fe1 71.2(3) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 128.0 . . ?
C8 C9 Fe1 67.9(2) . . ?
C8 C9 H9 126.3 . . ?
C8 C9 C10 107.4(4) . . ?
C10 C9 Fe1 69.3(3) . . ?
C10 C9 H9 126.3 . . ?
Fe1 C10 H10 127.6 . . ?
C9 C10 Fe1 70.0(2) . . ?
C9 C10 H10 125.5 . . ?
C11 C10 Fe1 68.5(2) . . ?
C11 C10 C9 109.0(4) . . ?
C11 C10 H10 125.5 . . ?
Fe1 C11 H11 127.5 . . ?
C7 C11 Fe1 66.7(2) . . ?
C7 C11 H11 126.5 . . ?
C10 C11 Fe1 70.9(3) . . ?
C10 C11 C7 107.1(4) . . ?
C10 C11 H11 126.5 . . ?
N1 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
N1 C12 C13 112.7(3) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 C18 119.3(4) . . ?
C18 C13 C12 119.7(4) . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 C19 122.0(4) . . ?
C15 C14 C19 118.4(4) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C20 120.5(5) . . ?
C17 C16 C15 117.5(4) . . ?
C17 C16 C20 121.9(5) . . ?
C16 C17 H17 118.5 . . ?
C16 C17 C18 123.0(4) . . ?
C18 C17 H17 118.5 . . ?
C13 C18 C21 121.3(4) . . ?
C17 C18 C13 118.7(4) . . ?
C17 C18 C21 120.0(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
N2 C22 H22A 109.0 . . ?
N2 C22 H22B 109.0 . . ?
N2 C22 C23 112.9(3) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C24 C23 C22 118.9(4) . . ?
C28 C23 C22 121.0(4) . . ?
C28 C23 C24 120.1(4) . . ?
C23 C24 C29 121.8(4) . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 C29 118.9(4) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C30 120.3(4) . . ?
C27 C26 C25 118.7(4) . . ?
C27 C26 C30 121.0(4) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(4) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 118.9(4) . . ?
C23 C28 C31 121.9(4) . . ?
C27 C28 C31 119.2(4) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl1 Fe2 C32 99.87(12) . . ?
Cl1 Fe2 C33 109.86(11) . . ?
Cl1 Fe2 C34 143.35(11) . . ?
Cl1 Fe2 C35 157.97(12) . . ?
Cl1 Fe2 C36 122.75(12) . . ?
Cl2 Fe2 Cl1 106.90(5) . . ?
Cl2 Fe2 C32 153.07(12) . . ?
Cl2 Fe2 C33 131.30(12) . . ?
Cl2 Fe2 C34 98.75(11) . . ?
Cl2 Fe2 C35 93.59(12) . . ?
Cl2 Fe2 C36 120.73(12) . . ?
C32 Fe2 C33 35.70(16) . . ?
C32 Fe2 C34 59.29(15) . . ?
C32 Fe2 C35 59.49(16) . . ?
C33 Fe2 C34 35.44(15) . . ?
C33 Fe2 C35 58.80(15) . . ?
C35 Fe2 C34 34.84(14) . . ?
C36 Fe2 C32 36.47(16) . . ?
C36 Fe2 C33 59.96(15) . . ?
C36 Fe2 C34 59.42(15) . . ?
C36 Fe2 C35 35.85(16) . . ?
C33 C32 Fe2 73.5(2) . . ?
C33 C32 C36 107.8(4) . . ?
C33 C32 C37 125.4(4) . . ?
C36 C32 Fe2 71.0(2) . . ?
C36 C32 C37 126.7(5) . . ?
C37 C32 Fe2 122.8(3) . . ?
C32 C33 Fe2 70.8(2) . . ?
C32 C33 C34 107.8(4) . . ?
C32 C33 C38 125.4(4) . . ?
C34 C33 Fe2 73.0(2) . . ?
C34 C33 C38 126.7(4) . . ?
C38 C33 Fe2 123.2(3) . . ?
C33 C34 Fe2 71.6(2) . . ?
C33 C34 C39 125.3(4) . . ?
C35 C34 Fe2 72.0(2) . . ?
C35 C34 C33 108.2(4) . . ?
C35 C34 C39 126.5(4) . . ?
C39 C34 Fe2 121.6(3) . . ?
C34 C35 Fe2 73.2(2) . . ?
C34 C35 C36 108.7(4) . . ?
C34 C35 C40 126.1(4) . . ?
C36 C35 Fe2 69.8(2) . . ?
C36 C35 C40 125.2(4) . . ?
C40 C35 Fe2 121.9(3) . . ?
C32 C36 Fe2 72.5(2) . . ?
C32 C36 C41 126.3(5) . . ?
C35 C36 Fe2 74.3(2) . . ?
C35 C36 C32 107.4(4) . . ?
C35 C36 C41 125.9(4) . . ?
C41 C36 Fe2 124.3(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C50 C49 C54 118.0(5) . . ?
C50 C49 C55 120.5(5) . . ?
C54 C49 C55 121.5(5) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 C49 121.5(5) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.3(5) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(5) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(5) . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 119.7 . . ?
C53 C54 C49 120.5(5) . . ?
C53 C54 H54 119.7 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C42 C47 117.0(5) . . ?
C43 C42 C48 121.2(6) . . ?
C47 C42 C48 121.8(6) . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(5) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.1(6) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(6) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.5(6) . . ?
C47 C46 H46 119.2 . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.7(6) . . ?
C46 C47 H47 119.6 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

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 C2 C3 C4 59.6(3) . . . . ?
Fe1 C2 C6 C5 -60.2(3) . . . . ?
Fe1 C3 C4 C5 57.8(3) . . . . ?
Fe1 C4 C5 C6 57.0(3) . . . . ?
Fe1 C5 C6 C2 57.3(3) . . . . ?
Fe1 C7 C8 C9 -59.7(3) . . . . ?
Fe1 C7 C11 C10 59.7(3) . . . . ?
Fe1 C8 C9 C10 -58.2(3) . . . . ?
Fe1 C9 C10 C11 -57.5(3) . . . . ?
Fe1 C10 C11 C7 -57.0(3) . . . . ?
N1 C1 N2 C7 -6.2(7) . . . . ?
N1 C1 N2 C22 177.2(4) . . . . ?
N1 C2 C3 Fe1 117.3(4) . . . . ?
N1 C2 C3 C4 176.9(4) . . . . ?
N1 C2 C6 Fe1 -116.8(4) . . . . ?
N1 C2 C6 C5 -177.1(4) . . . . ?
N1 C12 C13 C14 106.9(5) . . . . ?
N1 C12 C13 C18 -74.6(5) . . . . ?
C1 N1 C2 Fe1 -6.0(5) . . . . ?
C1 N1 C2 C3 -96.3(5) . . . . ?
C1 N1 C2 C6 82.8(5) . . . . ?
C1 N1 C12 C13 121.0(4) . . . . ?
C1 N2 C7 Fe1 2.1(5) . . . . ?
C1 N2 C7 C8 91.1(5) . . . . ?
C1 N2 C7 C11 -87.0(5) . . . . ?
C1 N2 C22 C23 -26.5(5) . . . . ?
N2 C7 C8 Fe1 -116.7(4) . . . . ?
N2 C7 C8 C9 -176.4(4) . . . . ?
N2 C7 C11 Fe1 116.7(4) . . . . ?
N2 C7 C11 C10 176.3(4) . . . . ?
N2 C22 C23 C24 -72.9(5) . . . . ?
N2 C22 C23 C28 106.1(4) . . . . ?
C2 N1 C1 N2 8.3(7) . . . . ?
C2 N1 C12 C13 -65.1(5) . . . . ?
C2 C3 C4 Fe1 -56.3(3) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C3 C2 C6 Fe1 62.4(3) . . . . ?
C3 C2 C6 C5 2.1(5) . . . . ?
C3 C4 C5 Fe1 -57.2(3) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 Fe1 -58.5(3) . . . . ?
C4 C5 C6 C2 -1.2(5) . . . . ?
C6 C2 C3 Fe1 -61.9(3) . . . . ?
C6 C2 C3 C4 -2.3(5) . . . . ?
C7 N2 C22 C23 156.7(3) . . . . ?
C7 C8 C9 Fe1 57.0(3) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
C8 C7 C11 Fe1 -61.7(3) . . . . ?
C8 C7 C11 C10 -2.1(5) . . . . ?
C8 C9 C10 Fe1 57.3(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 Fe1 58.4(3) . . . . ?
C9 C10 C11 C7 1.3(5) . . . . ?
C11 C7 C8 Fe1 61.7(3) . . . . ?
C11 C7 C8 C9 2.0(5) . . . . ?
C12 N1 C1 N2 -178.4(4) . . . . ?
C12 N1 C2 Fe1 -179.5(3) . . . . ?
C12 N1 C2 C3 90.2(5) . . . . ?
C12 N1 C2 C6 -90.8(5) . . . . ?
C12 C13 C14 C15 176.8(4) . . . . ?
C12 C13 C14 C19 -3.9(6) . . . . ?
C12 C13 C18 C17 -177.0(4) . . . . ?
C12 C13 C18 C21 2.8(6) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C14 C13 C18 C17 1.5(6) . . . . ?
C14 C13 C18 C21 -178.7(4) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C14 C15 C16 C20 -178.5(4) . . . . ?
C15 C16 C17 C18 0.0(7) . . . . ?
C16 C17 C18 C13 -0.7(6) . . . . ?
C16 C17 C18 C21 179.5(4) . . . . ?
C18 C13 C14 C15 -1.6(6) . . . . ?
C18 C13 C14 C19 177.6(4) . . . . ?
C19 C14 C15 C16 -178.3(4) . . . . ?
C20 C16 C17 C18 178.4(4) . . . . ?
C22 N2 C7 Fe1 178.8(3) . . . . ?
C22 N2 C7 C8 -92.2(5) . . . . ?
C22 N2 C7 C11 89.7(5) . . . . ?
C22 C23 C24 C25 178.2(4) . . . . ?
C22 C23 C24 C29 -2.5(6) . . . . ?
C22 C23 C28 C27 -179.1(4) . . . . ?
C22 C23 C28 C31 -0.3(6) . . . . ?
C23 C24 C25 C26 0.7(7) . . . . ?
C24 C23 C28 C27 -0.1(6) . . . . ?
C24 C23 C28 C31 178.7(4) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C24 C25 C26 C30 178.9(4) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C26 C27 C28 C23 1.1(7) . . . . ?
C26 C27 C28 C31 -177.7(4) . . . . ?
C28 C23 C24 C25 -0.8(6) . . . . ?
C28 C23 C24 C29 178.4(4) . . . . ?
C29 C24 C25 C26 -178.6(4) . . . . ?
C30 C26 C27 C28 -179.9(4) . . . . ?
Fe2 C32 C33 C34 -64.1(3) . . . . ?
Fe2 C32 C33 C38 117.6(4) . . . . ?
Fe2 C32 C36 C35 66.7(3) . . . . ?
Fe2 C32 C36 C41 -120.2(4) . . . . ?
Fe2 C33 C34 C35 -63.1(3) . . . . ?
Fe2 C33 C34 C39 116.1(4) . . . . ?
Fe2 C34 C35 C36 -61.1(3) . . . . ?
Fe2 C34 C35 C40 117.6(4) . . . . ?
Fe2 C35 C36 C32 -65.5(3) . . . . ?
Fe2 C35 C36 C41 121.4(4) . . . . ?
C32 C33 C34 Fe2 62.6(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C32 C33 C34 C39 178.7(4) . . . . ?
C33 C32 C36 Fe2 -64.8(3) . . . . ?
C33 C32 C36 C35 1.9(5) . . . . ?
C33 C32 C36 C41 175.0(4) . . . . ?
C33 C34 C35 Fe2 62.8(3) . . . . ?
C33 C34 C35 C36 1.7(5) . . . . ?
C33 C34 C35 C40 -179.6(4) . . . . ?
C34 C35 C36 Fe2 63.3(3) . . . . ?
C34 C35 C36 C32 -2.2(5) . . . . ?
C34 C35 C36 C41 -175.4(4) . . . . ?
C36 C32 C33 Fe2 63.2(3) . . . . ?
C36 C32 C33 C34 -0.9(5) . . . . ?
C36 C32 C33 C38 -179.2(4) . . . . ?
C37 C32 C33 Fe2 -118.9(4) . . . . ?
C37 C32 C33 C34 177.0(4) . . . . ?
C37 C32 C33 C38 -1.3(7) . . . . ?
C37 C32 C36 Fe2 117.3(4) . . . . ?
C37 C32 C36 C35 -176.0(4) . . . . ?
C37 C32 C36 C41 -2.8(7) . . . . ?
C38 C33 C34 Fe2 -119.1(4) . . . . ?
C38 C33 C34 C35 177.8(4) . . . . ?
C38 C33 C34 C39 -3.0(7) . . . . ?
C39 C34 C35 Fe2 -116.4(4) . . . . ?
C39 C34 C35 C36 -177.5(4) . . . . ?
C39 C34 C35 C40 1.2(7) . . . . ?
C40 C35 C36 Fe2 -115.5(4) . . . . ?
C40 C35 C36 C32 179.0(4) . . . . ?
C40 C35 C36 C41 5.9(7) . . . . ?
C49 C50 C51 C52 -0.9(7) . . . . ?
C50 C49 C54 C53 0.1(7) . . . . ?
C50 C51 C52 C53 1.3(7) . . . . ?
C51 C52 C53 C54 -1.1(7) . . . . ?
C52 C53 C54 C49 0.3(7) . . . . ?
C54 C49 C50 C51 0.1(7) . . . . ?
C55 C49 C50 C51 178.2(5) . . . . ?
C55 C49 C54 C53 -177.9(5) . . . . ?
C42 C43 C44 C45 -1.3(8) . . . . ?
C43 C42 C47 C46 -1.6(8) . . . . ?
C43 C44 C45 C46 0.8(8) . . . . ?
C44 C45 C46 C47 -0.8(9) . . . . ?
C45 C46 C47 C42 1.2(8) . . . . ?
C47 C42 C43 C44 1.6(8) . . . . ?
C48 C42 C43 C44 -179.3(6) . . . . ?
C48 C42 C47 C46 179.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv1076
_database_code_depnum_ccdc_archive 'CCDC 2421680'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H49 Br Fe2 N2'
_chemical_formula_sum            'C41 H49 Br Fe2 N2'
_chemical_formula_weight         761.43
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.0770(7)
_cell_length_b                   20.6820(7)
_cell_length_c                   10.0448(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3547.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.71
_cell_measurement_theta_min      4.28
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.340
_exptl_absorpt_coefficient_mu    8.103
_exptl_absorpt_correction_T_max  0.6445
_exptl_absorpt_correction_T_min  0.1930
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -5 0.0500
-2 3 7 0.0310
7 -3 1 0.0730
-8 4 -1 0.0980
-3 -10 1 0.0280
4 11 -1 0.0060
-7 4 4 0.0640

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9189
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.954
_diffrn_reflns_theta_min         4.275
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
 569 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           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2799
_reflns_number_total             3440
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)'
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3440
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+5.0827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1112
_refine_special_details          ?
_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, All C(H,H,H,H) groups
2. Rigid body (RIGU) restrains
 C20, C17, C18, C21, C19, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.45696(3) 0.750000 0.78088(5) 0.02518(15) Uani 1 2 d S T P . .
Fe1 Fe 0.76423(4) 0.750000 0.36913(7) 0.01906(19) Uani 1 2 d S T P . .
N1 N 0.65786(15) 0.69276(12) 0.5757(3) 0.0182(6) Uani 1 1 d . . . . .
C1 C 0.6391(3) 0.750000 0.6335(5) 0.0176(9) Uani 1 2 d S T P . .
Fe2 Fe 0.59579(4) 0.750000 0.81596(8) 0.0219(2) Uani 1 2 d S T P . .
C2 C 0.71194(18) 0.68140(15) 0.4695(3) 0.0190(7) Uani 1 1 d . . . . .
C3 C 0.6926(2) 0.67475(17) 0.3317(3) 0.0244(7) Uani 1 1 d . . . . .
H3 H 0.641396 0.676358 0.294752 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7631(2) 0.66535(18) 0.2600(4) 0.0292(8) Uani 1 1 d . . . . .
H4 H 0.767622 0.660312 0.166269 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8260(2) 0.66480(17) 0.3532(4) 0.0287(8) Uani 1 1 d . . . . .
H5 H 0.879749 0.659415 0.331729 0.034 Uiso 1 1 calc R U . . .
C6 C 0.79513(19) 0.67362(15) 0.4838(4) 0.0222(7) Uani 1 1 d . . . . .
H6 H 0.824001 0.674233 0.564597 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6226(2) 0.63307(16) 0.6332(4) 0.0235(7) Uani 1 1 d . . . . .
H7A H 0.574878 0.644704 0.683825 0.028 Uiso 1 1 calc R U . . .
H7B H 0.660185 0.613104 0.695976 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6016(2) 0.58465(16) 0.5263(4) 0.0229(7) Uani 1 1 d . . . . .
C9 C 0.6489(2) 0.53074(17) 0.5028(4) 0.0286(8) Uani 1 1 d . . . . .
C10 C 0.6309(2) 0.48994(18) 0.3974(4) 0.0347(9) Uani 1 1 d . . . . .
H10 H 0.663536 0.453567 0.381357 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5670(2) 0.50026(18) 0.3147(4) 0.0318(9) Uani 1 1 d . . . . .
C12 C 0.5191(2) 0.55267(18) 0.3422(4) 0.0281(8) Uani 1 1 d . . . . .
H12 H 0.473947 0.559656 0.288918 0.034 Uiso 1 1 calc R U . . .
C13 C 0.53534(19) 0.59522(16) 0.4453(4) 0.0234(7) Uani 1 1 d . . . . .
C14 C 0.7193(2) 0.5151(2) 0.5890(5) 0.0435(11) Uani 1 1 d . . . . .
H14A H 0.755961 0.551513 0.587375 0.065 Uiso 1 1 calc R U . . .
H14B H 0.745287 0.476294 0.554705 0.065 Uiso 1 1 calc R U . . .
H14C H 0.702005 0.507373 0.680695 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5497(3) 0.4560(2) 0.1989(5) 0.0465(12) Uani 1 1 d . . . . .
H15A H 0.580321 0.469663 0.121332 0.070 Uiso 1 1 calc R U . . .
H15B H 0.493746 0.458127 0.177502 0.070 Uiso 1 1 calc R U . . .
H15C H 0.563703 0.411543 0.222643 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4816(2) 0.65201(19) 0.4682(4) 0.0303(8) Uani 1 1 d . . . . .
H16A H 0.465378 0.652899 0.561778 0.045 Uiso 1 1 calc R U . . .
H16B H 0.435357 0.647877 0.411209 0.045 Uiso 1 1 calc R U . . .
H16C H 0.509318 0.692174 0.446613 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5875(3) 0.750000 1.0347(5) 0.0315(12) Uani 1 2 d S T P . .
C18 C 0.6289(2) 0.80615(19) 0.9933(3) 0.0286(8) Uani 1 1 d . . . . .
C19 C 0.69490(19) 0.78519(17) 0.9216(3) 0.0238(7) Uani 1 1 d . . . . .
C20 C 0.5142(4) 0.750000 1.1160(7) 0.057(2) Uani 1 2 d S T P . .
C21 C 0.6046(3) 0.8748(2) 1.0196(4) 0.0464(11) Uani 1 1 d . . . . .
H21A H 0.627757 0.903240 0.952202 0.070 Uiso 1 1 calc R U . . .
H21B H 0.622749 0.887941 1.108144 0.070 Uiso 1 1 calc R U . . .
H21C H 0.547381 0.878083 1.015663 0.070 Uiso 1 1 calc R U . . .
C22 C 0.7617(2) 0.8252(2) 0.8714(4) 0.0373(10) Uani 1 1 d . . . . .
H22A H 0.807143 0.819414 0.929840 0.056 Uiso 1 1 calc R U . . .
H22B H 0.746493 0.870905 0.870588 0.056 Uiso 1 1 calc R U . . .
H22C H 0.775311 0.811555 0.780869 0.056 Uiso 1 1 calc R U . . .
H20A H 0.464(4) 0.750000 1.061(8) 0.056 Uiso 1 2 d S U P . .
H20B H 0.514(3) 0.720(3) 1.175(6) 0.07(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 Fe2 2.3968(9) . ?
Fe1 C2 1.956(3) . ?
Fe1 C2 1.956(3) 7_575 ?
Fe1 C3 2.015(3) 7_575 ?
Fe1 C3 2.015(3) . ?
Fe1 C4 2.066(4) . ?
Fe1 C4 2.066(4) 7_575 ?
Fe1 C5 2.060(4) 7_575 ?
Fe1 C5 2.060(4) . ?
Fe1 C6 2.025(3) . ?
Fe1 C6 2.025(3) 7_575 ?
N1 C1 1.357(3) . ?
N1 C2 1.431(4) . ?
N1 C7 1.490(4) . ?
C1 Fe2 1.977(5) . ?
Fe2 C17 2.202(5) . ?
Fe2 C18 2.201(4) 7_575 ?
Fe2 C18 2.201(4) . ?
Fe2 C19 2.126(3) . ?
Fe2 C19 2.126(3) 7_575 ?
C2 C3 1.430(5) . ?
C2 C6 1.437(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.425(5) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.512(5) . ?
C8 C9 1.397(5) . ?
C8 C13 1.410(5) . ?
C9 C10 1.388(6) . ?
C9 C14 1.516(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(6) . ?
C11 C12 1.386(6) . ?
C11 C15 1.510(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C13 C16 1.508(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.422(5) 7_575 ?
C17 C18 1.422(5) . ?
C17 C20 1.495(8) . ?
C18 C19 1.406(5) . ?
C18 C21 1.504(6) . ?
C19 C19 1.455(7) 7_575 ?
C19 C22 1.498(5) . ?
C20 H20A 1.02(7) . ?
C20 H20B 0.86(6) . ?
C20 H20B 0.86(6) 7_575 ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
C2 Fe1 C2 92.98(19) . 7_575 ?
C2 Fe1 C3 42.17(14) 7_575 7_575 ?
C2 Fe1 C3 112.27(14) 7_575 . ?
C2 Fe1 C3 112.27(14) . 7_575 ?
C2 Fe1 C3 42.17(14) . . ?
C2 Fe1 C4 69.80(14) . . ?
C2 Fe1 C4 69.80(14) 7_575 7_575 ?
C2 Fe1 C4 152.10(15) . 7_575 ?
C2 Fe1 C4 152.10(15) 7_575 . ?
C2 Fe1 C5 69.71(14) . . ?
C2 Fe1 C5 69.71(14) 7_575 7_575 ?
C2 Fe1 C5 153.42(15) . 7_575 ?
C2 Fe1 C5 153.42(15) 7_575 . ?
C2 Fe1 C6 113.06(14) . 7_575 ?
C2 Fe1 C6 113.06(14) 7_575 . ?
C2 Fe1 C6 42.28(13) 7_575 7_575 ?
C2 Fe1 C6 42.28(13) . . ?
C3 Fe1 C3 101.1(2) 7_575 . ?
C3 Fe1 C4 40.60(14) . . ?
C3 Fe1 C4 123.34(16) 7_575 . ?
C3 Fe1 C4 123.34(16) . 7_575 ?
C3 Fe1 C4 40.60(14) 7_575 7_575 ?
C3 Fe1 C5 68.63(15) 7_575 7_575 ?
C3 Fe1 C5 163.14(16) 7_575 . ?
C3 Fe1 C5 163.14(16) . 7_575 ?
C3 Fe1 C5 68.63(15) . . ?
C3 Fe1 C6 150.10(14) . 7_575 ?
C3 Fe1 C6 150.10(14) 7_575 . ?
C3 Fe1 C6 70.24(14) 7_575 7_575 ?
C3 Fe1 C6 70.24(14) . . ?
C4 Fe1 C4 115.9(2) 7_575 . ?
C5 Fe1 C4 133.52(15) 7_575 . ?
C5 Fe1 C4 40.41(15) . . ?
C5 Fe1 C4 40.41(15) 7_575 7_575 ?
C5 Fe1 C4 133.52(15) . 7_575 ?
C5 Fe1 C5 117.6(2) 7_575 . ?
C6 Fe1 C4 164.91(15) . 7_575 ?
C6 Fe1 C4 164.91(15) 7_575 . ?
C6 Fe1 C4 69.10(15) 7_575 7_575 ?
C6 Fe1 C4 69.10(15) . . ?
C6 Fe1 C5 125.34(15) 7_575 . ?
C6 Fe1 C5 125.34(15) . 7_575 ?
C6 Fe1 C5 40.83(14) . . ?
C6 Fe1 C5 40.83(14) 7_575 7_575 ?
C6 Fe1 C6 102.6(2) 7_575 . ?
C1 N1 C2 127.9(3) . . ?
C1 N1 C7 117.5(3) . . ?
C2 N1 C7 114.5(3) . . ?
N1 C1 N1 121.5(4) . 7_575 ?
N1 C1 Fe2 119.0(2) . . ?
N1 C1 Fe2 119.0(2) 7_575 . ?
C1 Fe2 Br1 103.54(13) . . ?
C1 Fe2 C17 161.67(19) . . ?
C1 Fe2 C18 130.87(14) . 7_575 ?
C1 Fe2 C18 130.87(14) . . ?
C1 Fe2 C19 99.49(15) . 7_575 ?
C1 Fe2 C19 99.49(15) . . ?
C17 Fe2 Br1 94.79(14) . . ?
C18 Fe2 Br1 111.93(10) 7_575 . ?
C18 Fe2 Br1 111.93(10) . . ?
C18 Fe2 C17 37.68(12) . . ?
C18 Fe2 C17 37.68(12) 7_575 . ?
C18 Fe2 C18 63.7(2) 7_575 . ?
C19 Fe2 Br1 149.40(10) . . ?
C19 Fe2 Br1 149.40(10) 7_575 . ?
C19 Fe2 C17 63.43(16) 7_575 . ?
C19 Fe2 C17 63.43(16) . . ?
C19 Fe2 C18 37.86(13) 7_575 7_575 ?
C19 Fe2 C18 64.64(13) 7_575 . ?
C19 Fe2 C18 37.86(13) . . ?
C19 Fe2 C18 64.64(13) . 7_575 ?
C19 Fe2 C19 40.03(19) . 7_575 ?
N1 C2 Fe1 124.1(2) . . ?
N1 C2 C6 125.6(3) . . ?
C3 C2 Fe1 71.12(19) . . ?
C3 C2 N1 126.1(3) . . ?
C3 C2 C6 108.3(3) . . ?
C6 C2 Fe1 71.41(19) . . ?
Fe1 C3 H3 127.2 . . ?
C2 C3 Fe1 66.71(18) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 71.6(2) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 H3 126.0 . . ?
Fe1 C4 H4 128.2 . . ?
C3 C4 Fe1 67.8(2) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 107.9(3) . . ?
C5 C4 Fe1 69.6(2) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 127.8 . . ?
C4 C5 Fe1 70.0(2) . . ?
C4 C5 H5 125.5 . . ?
C4 C5 C6 109.0(3) . . ?
C6 C5 Fe1 68.27(19) . . ?
C6 C5 H5 125.5 . . ?
Fe1 C6 H6 127.7 . . ?
C2 C6 Fe1 66.31(19) . . ?
C2 C6 H6 126.6 . . ?
C5 C6 Fe1 70.9(2) . . ?
C5 C6 C2 106.7(3) . . ?
C5 C6 H6 126.6 . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
N1 C7 C8 111.7(3) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 C13 119.4(3) . . ?
C13 C8 C7 119.9(3) . . ?
C8 C9 C14 122.2(3) . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 C14 118.8(3) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 C9 122.5(4) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C15 121.5(4) . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 C15 120.8(4) . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C16 121.4(3) . . ?
C12 C13 C8 119.5(3) . . ?
C12 C13 C16 119.1(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Fe2 71.1(2) 7_575 . ?
C18 C17 Fe2 71.1(2) . . ?
C18 C17 C18 109.5(5) . 7_575 ?
C18 C17 C20 125.2(2) . . ?
C18 C17 C20 125.2(2) 7_575 . ?
C20 C17 Fe2 126.8(4) . . ?
C17 C18 Fe2 71.2(2) . . ?
C17 C18 C21 125.7(4) . . ?
C19 C18 Fe2 68.20(19) . . ?
C19 C18 C17 107.2(3) . . ?
C19 C18 C21 127.1(4) . . ?
C21 C18 Fe2 124.7(3) . . ?
C18 C19 Fe2 73.9(2) . . ?
C18 C19 C19 108.0(2) . 7_575 ?
C18 C19 C22 127.8(4) . . ?
C19 C19 Fe2 69.99(10) 7_575 . ?
C19 C19 C22 123.6(2) 7_575 . ?
C22 C19 Fe2 128.9(3) . . ?
C17 C20 H20A 114(4) . . ?
C17 C20 H20B 113(4) . 7_575 ?
C17 C20 H20B 113(4) . . ?
H20A C20 H20B 111(5) . 7_575 ?
H20A C20 H20B 111(5) . . ?
H20B C20 H20B 92(8) . 7_575 ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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 C2 C3 C4 59.9(2) . . . . ?
Fe1 C2 C6 C5 -59.7(2) . . . . ?
Fe1 C3 C4 C5 58.1(2) . . . . ?
Fe1 C4 C5 C6 57.2(2) . . . . ?
Fe1 C5 C6 C2 56.8(2) . . . . ?
N1 C2 C3 Fe1 118.9(3) . . . . ?
N1 C2 C3 C4 178.8(3) . . . . ?
N1 C2 C6 Fe1 -119.1(3) . . . . ?
N1 C2 C6 C5 -178.7(3) . . . . ?
N1 C7 C8 C9 102.5(4) . . . . ?
N1 C7 C8 C13 -74.8(4) . . . . ?
C1 N1 C2 Fe1 -6.9(5) . . . . ?
C1 N1 C2 C3 -97.4(4) . . . . ?
C1 N1 C2 C6 83.8(5) . . . . ?
C1 N1 C7 C8 142.7(3) . . . . ?
Fe2 C17 C18 C19 -58.9(2) . . . . ?
Fe2 C17 C18 C21 119.8(4) . . . . ?
Fe2 C18 C19 C19 -62.11(9) . . . 7_575 ?
Fe2 C18 C19 C22 127.1(4) . . . . ?
C2 N1 C1 N1 15.1(7) . . . 7_575 ?
C2 N1 C1 Fe2 -157.0(3) . . . . ?
C2 N1 C7 C8 -41.0(4) . . . . ?
C2 C3 C4 Fe1 -56.9(2) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C2 C6 Fe1 61.9(2) . . . . ?
C3 C2 C6 C5 2.2(4) . . . . ?
C3 C4 C5 Fe1 -57.0(2) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 Fe1 -58.3(3) . . . . ?
C4 C5 C6 C2 -1.5(4) . . . . ?
C6 C2 C3 Fe1 -62.1(2) . . . . ?
C6 C2 C3 C4 -2.1(4) . . . . ?
C7 N1 C1 N1 -169.2(3) . . . 7_575 ?
C7 N1 C1 Fe2 18.7(4) . . . . ?
C7 N1 C2 Fe1 177.3(2) . . . . ?
C7 N1 C2 C3 86.8(4) . . . . ?
C7 N1 C2 C6 -92.1(4) . . . . ?
C7 C8 C9 C10 -175.3(3) . . . . ?
C7 C8 C9 C14 4.9(5) . . . . ?
C7 C8 C13 C12 176.1(3) . . . . ?
C7 C8 C13 C16 -3.8(5) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C8 C13 C12 -1.2(5) . . . . ?
C9 C8 C13 C16 178.9(3) . . . . ?
C9 C10 C11 C12 -1.6(6) . . . . ?
C9 C10 C11 C15 178.6(4) . . . . ?
C10 C11 C12 C13 2.4(5) . . . . ?
C11 C12 C13 C8 -1.0(5) . . . . ?
C11 C12 C13 C16 178.8(3) . . . . ?
C13 C8 C9 C10 2.0(5) . . . . ?
C13 C8 C9 C14 -177.7(3) . . . . ?
C14 C9 C10 C11 179.2(4) . . . . ?
C15 C11 C12 C13 -177.8(4) . . . . ?
C17 C18 C19 Fe2 60.8(3) . . . . ?
C17 C18 C19 C19 -1.3(3) . . . 7_575 ?
C17 C18 C19 C22 -172.1(4) . . . . ?
C18 C17 C18 Fe2 61.0(4) 7_575 . . . ?
C18 C17 C18 C19 2.1(6) 7_575 . . . ?
C18 C17 C18 C21 -179.2(3) 7_575 . . . ?
C20 C17 C18 Fe2 -122.2(6) . . . . ?
C20 C17 C18 C19 178.9(5) . . . . ?
C20 C17 C18 C21 -2.5(8) . . . . ?
C21 C18 C19 Fe2 -117.8(4) . . . . ?
C21 C18 C19 C19 -179.9(3) . . . 7_575 ?
C21 C18 C19 C22 9.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3078
_database_code_depnum_ccdc_archive 'CCDC 2421681'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H37 Cl Fe2 N2'
_chemical_formula_sum            'C35 H37 Cl Fe2 N2'
_chemical_formula_weight         632.81
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6053(6)
_cell_length_b                   19.0292(8)
_cell_length_c                   14.8035(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.581(4)
_cell_angle_gamma                90
_cell_volume                     2984.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      1.74
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.4485
_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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 4 0.0720
5 1 -6 0.0780
0 1 0 0.1160
0 -1 0 0.1230
3 0 4 0.0190
-3 0 -4 0.0530
6 -5 1 0.0800
0 1 2 0.0720
-5 3 -2 0.0930

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17076
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.731
_diffrn_reflns_theta_min         1.744
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
 205 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4346
_reflns_number_total             5626
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.196
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1266P)²+4.8091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.2292
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.34156(6) 0.84327(4) 0.61151(4) 0.0285(2) Uani 1 1 d . . . . .
Cl1 Cl 0.88725(11) 0.71414(7) 0.69336(8) 0.0359(3) Uani 1 1 d . . . . .
N1 N 0.5191(4) 0.7419(2) 0.7059(2) 0.0271(8) Uani 1 1 d . . . . .
C1 C 0.5918(4) 0.7308(2) 0.6351(3) 0.0294(10) Uani 1 1 d . . . . .
Fe2 Fe 0.71620(6) 0.65373(3) 0.64277(5) 0.0278(2) Uani 1 1 d . . . . .
N2 N 0.5750(4) 0.7676(2) 0.5575(3) 0.0300(9) Uani 1 1 d . . . . .
C2 C 0.4057(4) 0.7826(2) 0.7096(3) 0.0259(9) Uani 1 1 d . . . . .
C3 C 0.3935(5) 0.8529(3) 0.7431(3) 0.0328(11) Uani 1 1 d . . . . .
H3 H 0.459620 0.881124 0.768987 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2646(5) 0.8727(3) 0.7304(3) 0.0344(11) Uani 1 1 d . . . . .
H4 H 0.230211 0.917172 0.744802 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1961(5) 0.8151(3) 0.6928(3) 0.0384(12) Uani 1 1 d . . . . .
H5 H 0.108034 0.814062 0.677977 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2827(4) 0.7590(3) 0.6810(3) 0.0312(10) Uani 1 1 d . . . . .
H6 H 0.262084 0.713571 0.658103 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4785(4) 0.8178(3) 0.5346(3) 0.0276(10) Uani 1 1 d . . . . .
C8 C 0.4836(5) 0.8923(3) 0.5508(3) 0.0326(10) Uani 1 1 d . . . . .
H8 H 0.552184 0.917333 0.578976 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3696(5) 0.9213(3) 0.5178(3) 0.0356(11) Uani 1 1 d . . . . .
H9 H 0.347142 0.969559 0.520850 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2921(5) 0.8667(3) 0.4785(3) 0.0361(11) Uani 1 1 d . . . . .
H10 H 0.209506 0.871955 0.451665 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3623(5) 0.8026(3) 0.4871(3) 0.0316(10) Uani 1 1 d . . . . .
H11 H 0.335851 0.757799 0.465063 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5566(5) 0.7126(2) 0.7946(3) 0.0296(10) Uani 1 1 d . . . . .
H12A H 0.624007 0.677299 0.787439 0.036 Uiso 1 1 calc R U . . .
H12B H 0.483433 0.688469 0.819968 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6038(4) 0.7690(2) 0.8597(3) 0.0291(10) Uani 1 1 d . . . . .
C14 C 0.5593(4) 0.7727(3) 0.9459(3) 0.0313(10) Uani 1 1 d . . . . .
H14 H 0.500165 0.738710 0.964494 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5994(5) 0.8248(3) 1.0056(3) 0.0348(11) Uani 1 1 d . . . . .
H15 H 0.568181 0.826638 1.064651 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6857(5) 0.8746(3) 0.9784(3) 0.0381(12) Uani 1 1 d . . . . .
H16 H 0.713472 0.910758 1.018814 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7312(5) 0.8712(3) 0.8923(3) 0.0350(11) Uani 1 1 d . . . . .
H17 H 0.790154 0.905265 0.873588 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6907(4) 0.8181(3) 0.8330(3) 0.0306(10) Uani 1 1 d . . . . .
H18 H 0.722848 0.815667 0.774161 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6623(5) 0.7568(3) 0.4839(3) 0.0340(11) Uani 1 1 d . . . . .
H19A H 0.615028 0.736824 0.430649 0.041 Uiso 1 1 calc R U . . .
H19B H 0.727998 0.722443 0.503713 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7243(5) 0.8240(3) 0.4572(3) 0.0312(10) Uani 1 1 d . . . . .
C21 C 0.8159(5) 0.8547(3) 0.5142(4) 0.0362(11) Uani 1 1 d . . . . .
H21 H 0.840408 0.832978 0.570084 0.043 Uiso 1 1 calc R U . . .
C22 C 0.8715(5) 0.9175(3) 0.4890(4) 0.0413(12) Uani 1 1 d . . . . .
H22 H 0.933866 0.938667 0.528198 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8373(5) 0.9495(3) 0.4075(4) 0.0428(13) Uani 1 1 d . . . . .
H23 H 0.876063 0.992242 0.390554 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7458(5) 0.9182(3) 0.3511(3) 0.0370(11) Uani 1 1 d . . . . .
H24 H 0.721196 0.939879 0.295186 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6903(5) 0.8563(3) 0.3753(3) 0.0369(12) Uani 1 1 d . . . . .
H25 H 0.628122 0.835251 0.335839 0.044 Uiso 1 1 calc R U . . .
C26 C 0.6258(4) 0.5810(2) 0.5535(3) 0.0297(10) Uani 1 1 d . . . . .
C27 C 0.5926(5) 0.5664(2) 0.6452(3) 0.0323(11) Uani 1 1 d . . . . .
C28 C 0.7039(5) 0.5455(2) 0.6947(3) 0.0332(11) Uani 1 1 d . . . . .
C29 C 0.8052(5) 0.5499(3) 0.6353(3) 0.0354(11) Uani 1 1 d . . . . .
C30 C 0.7563(5) 0.5683(2) 0.5475(3) 0.0300(10) Uani 1 1 d . . . . .
C31 C 0.5322(5) 0.5965(3) 0.4771(4) 0.0397(12) Uani 1 1 d . . . . .
H31A H 0.477926 0.635632 0.494073 0.060 Uiso 1 1 calc R U . . .
H31B H 0.480226 0.554814 0.464295 0.060 Uiso 1 1 calc R U . . .
H31C H 0.577192 0.609324 0.423141 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4596(5) 0.5652(3) 0.6760(4) 0.0456(13) Uani 1 1 d . . . . .
H32A H 0.460723 0.567625 0.742119 0.068 Uiso 1 1 calc R U . . .
H32B H 0.418236 0.521565 0.655564 0.068 Uiso 1 1 calc R U . . .
H32C H 0.413100 0.605521 0.650293 0.068 Uiso 1 1 calc R U . . .
C33 C 0.7138(7) 0.5218(3) 0.7911(4) 0.0536(16) Uani 1 1 d . . . . .
H33A H 0.790134 0.541706 0.820806 0.080 Uiso 1 1 calc R U . . .
H33B H 0.718136 0.470427 0.793257 0.080 Uiso 1 1 calc R U . . .
H33C H 0.639502 0.537886 0.822343 0.080 Uiso 1 1 calc R U . . .
C34 C 0.9397(5) 0.5351(3) 0.6615(4) 0.0457(13) Uani 1 1 d . . . . .
H34A H 0.994227 0.558384 0.618905 0.069 Uiso 1 1 calc R U . . .
H34B H 0.954461 0.484300 0.660138 0.069 Uiso 1 1 calc R U . . .
H34C H 0.959053 0.552935 0.722670 0.069 Uiso 1 1 calc R U . . .
C35 C 0.8284(5) 0.5737(3) 0.4631(3) 0.0393(12) Uani 1 1 d . . . . .
H35A H 0.811034 0.619182 0.434066 0.059 Uiso 1 1 calc R U . . .
H35B H 0.802479 0.535761 0.421537 0.059 Uiso 1 1 calc R U . . .
H35C H 0.919001 0.569723 0.478462 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 1.953(4) . ?
Fe1 C3 2.008(5) . ?
Fe1 C4 2.051(5) . ?
Fe1 C5 2.069(5) . ?
Fe1 C6 2.020(5) . ?
Fe1 C7 1.947(4) . ?
Fe1 C8 2.017(5) . ?
Fe1 C9 2.063(5) . ?
Fe1 C10 2.064(5) . ?
Fe1 C11 2.019(5) . ?
Cl1 Fe2 2.2474(13) . ?
N1 C1 1.345(6) . ?
N1 C2 1.433(6) . ?
N1 C12 1.465(6) . ?
C1 Fe2 1.973(5) . ?
C1 N2 1.351(6) . ?
Fe2 C26 2.114(5) . ?
Fe2 C27 2.118(5) . ?
Fe2 C28 2.204(5) . ?
Fe2 C29 2.194(5) . ?
Fe2 C30 2.206(5) . ?
N2 C7 1.429(6) . ?
N2 C19 1.476(6) . ?
C2 C3 1.435(7) . ?
C2 C6 1.425(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.415(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.425(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.440(7) . ?
C7 C11 1.420(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.433(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.432(7) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.513(6) . ?
C13 C14 1.381(7) . ?
C13 C18 1.383(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(7) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.500(7) . ?
C20 C21 1.387(7) . ?
C20 C25 1.391(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.444(7) . ?
C26 C30 1.411(7) . ?
C26 C31 1.501(6) . ?
C27 C28 1.418(7) . ?
C27 C32 1.502(7) . ?
C28 C29 1.421(8) . ?
C28 C33 1.495(7) . ?
C29 C30 1.421(7) . ?
C29 C34 1.488(7) . ?
C30 C35 1.498(7) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
C2 Fe1 C3 42.44(19) . . ?
C2 Fe1 C4 70.25(19) . . ?
C2 Fe1 C5 70.0(2) . . ?
C2 Fe1 C6 42.00(18) . . ?
C2 Fe1 C8 111.3(2) . . ?
C2 Fe1 C9 150.4(2) . . ?
C2 Fe1 C10 154.4(2) . . ?
C2 Fe1 C11 113.74(19) . . ?
C3 Fe1 C4 41.01(19) . . ?
C3 Fe1 C5 68.8(2) . . ?
C3 Fe1 C6 69.9(2) . . ?
C3 Fe1 C8 102.2(2) . . ?
C3 Fe1 C9 123.0(2) . . ?
C3 Fe1 C10 162.3(2) . . ?
C3 Fe1 C11 152.0(2) . . ?
C4 Fe1 C5 40.2(2) . . ?
C4 Fe1 C9 117.1(2) . . ?
C4 Fe1 C10 131.8(2) . . ?
C6 Fe1 C4 68.6(2) . . ?
C6 Fe1 C5 40.8(2) . . ?
C6 Fe1 C9 166.3(2) . . ?
C6 Fe1 C10 125.9(2) . . ?
C7 Fe1 C2 92.51(19) . . ?
C7 Fe1 C3 114.3(2) . . ?
C7 Fe1 C4 154.99(19) . . ?
C7 Fe1 C5 150.5(2) . . ?
C7 Fe1 C6 110.8(2) . . ?
C7 Fe1 C8 42.5(2) . . ?
C7 Fe1 C9 69.6(2) . . ?
C7 Fe1 C10 70.11(19) . . ?
C7 Fe1 C11 41.92(19) . . ?
C8 Fe1 C4 126.2(2) . . ?
C8 Fe1 C5 165.9(2) . . ?
C8 Fe1 C6 148.0(2) . . ?
C8 Fe1 C9 40.0(2) . . ?
C8 Fe1 C10 68.8(2) . . ?
C8 Fe1 C11 69.9(2) . . ?
C9 Fe1 C5 135.4(2) . . ?
C9 Fe1 C10 40.6(2) . . ?
C10 Fe1 C5 116.5(2) . . ?
C11 Fe1 C4 162.0(2) . . ?
C11 Fe1 C5 123.1(2) . . ?
C11 Fe1 C6 102.0(2) . . ?
C11 Fe1 C9 68.8(2) . . ?
C11 Fe1 C10 41.0(2) . . ?
C1 N1 C2 128.7(4) . . ?
C1 N1 C12 119.8(4) . . ?
C2 N1 C12 111.5(4) . . ?
N1 C1 Fe2 118.5(3) . . ?
N1 C1 N2 121.6(4) . . ?
N2 C1 Fe2 119.7(4) . . ?
C1 Fe2 Cl1 99.60(13) . . ?
C1 Fe2 C26 99.67(18) . . ?
C1 Fe2 C27 99.86(19) . . ?
C1 Fe2 C28 131.6(2) . . ?
C1 Fe2 C29 162.66(19) . . ?
C1 Fe2 C30 131.21(18) . . ?
C26 Fe2 Cl1 151.63(14) . . ?
C26 Fe2 C27 39.91(18) . . ?
C26 Fe2 C28 64.75(18) . . ?
C26 Fe2 C29 64.07(18) . . ?
C26 Fe2 C30 38.05(18) . . ?
C27 Fe2 Cl1 152.46(14) . . ?
C27 Fe2 C28 38.23(19) . . ?
C27 Fe2 C29 64.05(19) . . ?
C27 Fe2 C30 64.51(18) . . ?
C28 Fe2 Cl1 114.92(14) . . ?
C28 Fe2 C30 63.29(18) . . ?
C29 Fe2 Cl1 97.74(14) . . ?
C29 Fe2 C28 37.7(2) . . ?
C29 Fe2 C30 37.69(18) . . ?
C30 Fe2 Cl1 114.47(13) . . ?
C1 N2 C7 127.8(4) . . ?
C1 N2 C19 119.5(4) . . ?
C7 N2 C19 112.6(4) . . ?
N1 C2 Fe1 123.8(3) . . ?
N1 C2 C3 127.2(4) . . ?
C3 C2 Fe1 70.8(3) . . ?
C6 C2 Fe1 71.5(3) . . ?
C6 C2 N1 125.2(4) . . ?
C6 C2 C3 107.6(4) . . ?
Fe1 C3 H3 127.5 . . ?
C2 C3 Fe1 66.7(3) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 Fe1 71.1(3) . . ?
C4 C3 C2 107.6(4) . . ?
C4 C3 H3 126.2 . . ?
Fe1 C4 H4 127.4 . . ?
C3 C4 Fe1 67.9(3) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 Fe1 70.6(3) . . ?
C5 C4 C3 108.7(5) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 128.5 . . ?
C4 C5 Fe1 69.2(3) . . ?
C4 C5 H5 126.1 . . ?
C4 C5 C6 107.8(5) . . ?
C6 C5 Fe1 67.8(3) . . ?
C6 C5 H5 126.1 . . ?
Fe1 C6 H6 127.7 . . ?
C2 C6 Fe1 66.5(3) . . ?
C2 C6 H6 125.9 . . ?
C5 C6 Fe1 71.5(3) . . ?
C5 C6 C2 108.3(4) . . ?
C5 C6 H6 125.9 . . ?
N2 C7 Fe1 124.9(3) . . ?
N2 C7 C8 126.7(4) . . ?
C8 C7 Fe1 71.3(3) . . ?
C11 C7 Fe1 71.7(3) . . ?
C11 C7 N2 125.3(4) . . ?
C11 C7 C8 108.0(4) . . ?
Fe1 C8 H8 127.5 . . ?
C7 C8 Fe1 66.1(3) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 71.8(3) . . ?
C9 C8 C7 107.8(4) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 128.2 . . ?
C8 C9 Fe1 68.2(3) . . ?
C8 C9 H9 125.5 . . ?
C8 C9 C10 109.1(5) . . ?
C10 C9 Fe1 69.7(3) . . ?
C10 C9 H9 125.5 . . ?
Fe1 C10 H10 127.7 . . ?
C9 C10 Fe1 69.7(3) . . ?
C9 C10 H10 126.4 . . ?
C11 C10 Fe1 67.8(3) . . ?
C11 C10 C9 107.2(4) . . ?
C11 C10 H10 126.4 . . ?
Fe1 C11 H11 128.0 . . ?
C7 C11 Fe1 66.3(3) . . ?
C7 C11 C10 107.9(4) . . ?
C7 C11 H11 126.1 . . ?
C10 C11 Fe1 71.2(3) . . ?
C10 C11 H11 126.1 . . ?
N1 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
N1 C12 C13 111.7(4) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 C18 119.4(4) . . ?
C18 C13 C12 120.2(4) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(5) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.0(5) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N2 C19 H19A 109.2 . . ?
N2 C19 H19B 109.2 . . ?
N2 C19 C20 111.9(4) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 C25 119.4(5) . . ?
C25 C20 C19 120.4(4) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(5) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.7(5) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 Fe2 70.2(3) . . ?
C27 C26 C31 124.4(5) . . ?
C30 C26 Fe2 74.5(3) . . ?
C30 C26 C27 107.9(4) . . ?
C30 C26 C31 127.1(4) . . ?
C31 C26 Fe2 127.4(3) . . ?
C26 C27 Fe2 69.9(3) . . ?
C26 C27 C32 124.1(5) . . ?
C28 C27 Fe2 74.2(3) . . ?
C28 C27 C26 107.9(4) . . ?
C28 C27 C32 127.6(5) . . ?
C32 C27 Fe2 127.4(3) . . ?
C27 C28 Fe2 67.6(3) . . ?
C27 C28 C29 107.4(4) . . ?
C27 C28 C33 126.8(5) . . ?
C29 C28 Fe2 70.8(3) . . ?
C29 C28 C33 125.8(5) . . ?
C33 C28 Fe2 127.7(4) . . ?
C28 C29 Fe2 71.5(3) . . ?
C28 C29 C30 109.0(4) . . ?
C28 C29 C34 124.8(5) . . ?
C30 C29 Fe2 71.6(3) . . ?
C30 C29 C34 126.2(5) . . ?
C34 C29 Fe2 124.5(4) . . ?
C26 C30 Fe2 67.4(3) . . ?
C26 C30 C29 107.6(4) . . ?
C26 C30 C35 125.5(4) . . ?
C29 C30 Fe2 70.7(3) . . ?
C29 C30 C35 126.9(5) . . ?
C35 C30 Fe2 127.1(3) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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 C2 C3 C4 59.6(3) . . . . ?
Fe1 C2 C6 C5 -59.4(3) . . . . ?
Fe1 C3 C4 C5 59.0(3) . . . . ?
Fe1 C4 C5 C6 56.8(3) . . . . ?
Fe1 C5 C6 C2 56.4(3) . . . . ?
Fe1 C7 C8 C9 -59.9(4) . . . . ?
Fe1 C7 C11 C10 59.2(3) . . . . ?
Fe1 C8 C9 C10 -57.7(4) . . . . ?
Fe1 C9 C10 C11 -57.5(3) . . . . ?
Fe1 C10 C11 C7 -56.2(3) . . . . ?
N1 C1 N2 C7 -4.9(7) . . . . ?
N1 C1 N2 C19 176.1(4) . . . . ?
N1 C2 C3 Fe1 118.4(5) . . . . ?
N1 C2 C3 C4 178.0(4) . . . . ?
N1 C2 C6 Fe1 -118.8(4) . . . . ?
N1 C2 C6 C5 -178.2(4) . . . . ?
N1 C12 C13 C14 131.5(5) . . . . ?
N1 C12 C13 C18 -47.6(6) . . . . ?
C1 N1 C2 Fe1 -8.7(6) . . . . ?
C1 N1 C2 C3 -99.4(6) . . . . ?
C1 N1 C2 C6 81.6(6) . . . . ?
C1 N1 C12 C13 107.3(5) . . . . ?
C1 N2 C7 Fe1 -1.9(7) . . . . ?
C1 N2 C7 C8 90.0(6) . . . . ?
C1 N2 C7 C11 -93.4(6) . . . . ?
C1 N2 C19 C20 -123.1(5) . . . . ?
Fe2 C1 N2 C7 170.3(4) . . . . ?
Fe2 C1 N2 C19 -8.8(6) . . . . ?
Fe2 C26 C27 C28 -65.0(3) . . . . ?
Fe2 C26 C27 C32 122.3(5) . . . . ?
Fe2 C26 C30 C29 59.5(3) . . . . ?
Fe2 C26 C30 C35 -120.4(5) . . . . ?
Fe2 C27 C28 C29 -59.9(3) . . . . ?
Fe2 C27 C28 C33 121.2(5) . . . . ?
Fe2 C28 C29 C30 -62.2(3) . . . . ?
Fe2 C28 C29 C34 119.7(5) . . . . ?
Fe2 C29 C30 C26 -57.5(3) . . . . ?
Fe2 C29 C30 C35 122.4(5) . . . . ?
N2 C7 C8 Fe1 -120.1(5) . . . . ?
N2 C7 C8 C9 179.9(4) . . . . ?
N2 C7 C11 Fe1 120.3(5) . . . . ?
N2 C7 C11 C10 179.6(4) . . . . ?
N2 C19 C20 C21 71.8(6) . . . . ?
N2 C19 C20 C25 -107.9(5) . . . . ?
C2 N1 C1 Fe2 -164.6(3) . . . . ?
C2 N1 C1 N2 10.6(7) . . . . ?
C2 N1 C12 C13 -70.5(5) . . . . ?
C2 C3 C4 Fe1 -56.9(3) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C3 C2 C6 Fe1 62.0(3) . . . . ?
C3 C2 C6 C5 2.6(5) . . . . ?
C3 C4 C5 Fe1 -57.3(3) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 Fe1 -57.7(3) . . . . ?
C4 C5 C6 C2 -1.3(5) . . . . ?
C6 C2 C3 Fe1 -62.5(3) . . . . ?
C6 C2 C3 C4 -2.9(5) . . . . ?
C7 N2 C19 C20 57.8(5) . . . . ?
C7 C8 C9 Fe1 56.4(3) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
C8 C7 C11 Fe1 -62.5(3) . . . . ?
C8 C7 C11 C10 -3.3(5) . . . . ?
C8 C9 C10 Fe1 56.8(4) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C9 C10 C11 Fe1 58.7(3) . . . . ?
C9 C10 C11 C7 2.5(5) . . . . ?
C11 C7 C8 Fe1 62.8(3) . . . . ?
C11 C7 C8 C9 2.9(5) . . . . ?
C12 N1 C1 Fe2 18.0(5) . . . . ?
C12 N1 C1 N2 -166.8(4) . . . . ?
C12 N1 C2 Fe1 168.9(3) . . . . ?
C12 N1 C2 C3 78.2(6) . . . . ?
C12 N1 C2 C6 -100.8(5) . . . . ?
C12 C13 C14 C15 -178.6(4) . . . . ?
C12 C13 C18 C17 178.2(4) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C14 C13 C18 C17 -0.9(7) . . . . ?
C14 C15 C16 C17 -0.3(7) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C16 C17 C18 C13 0.7(7) . . . . ?
C18 C13 C14 C15 0.5(7) . . . . ?
C19 N2 C7 Fe1 177.2(3) . . . . ?
C19 N2 C7 C8 -90.9(5) . . . . ?
C19 N2 C7 C11 85.7(6) . . . . ?
C19 C20 C21 C22 -179.3(5) . . . . ?
C19 C20 C25 C24 179.2(5) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C21 C20 C25 C24 -0.5(8) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
C23 C24 C25 C20 0.4(8) . . . . ?
C25 C20 C21 C22 0.5(8) . . . . ?
C26 C27 C28 Fe2 62.2(3) . . . . ?
C26 C27 C28 C29 2.3(5) . . . . ?
C26 C27 C28 C33 -176.7(5) . . . . ?
C27 C26 C30 Fe2 -62.7(3) . . . . ?
C27 C26 C30 C29 -3.2(5) . . . . ?
C27 C26 C30 C35 177.0(4) . . . . ?
C27 C28 C29 Fe2 57.9(3) . . . . ?
C27 C28 C29 C30 -4.3(6) . . . . ?
C27 C28 C29 C34 177.6(5) . . . . ?
C28 C29 C30 Fe2 62.1(3) . . . . ?
C28 C29 C30 C26 4.7(6) . . . . ?
C28 C29 C30 C35 -175.5(5) . . . . ?
C30 C26 C27 Fe2 65.5(3) . . . . ?
C30 C26 C27 C28 0.5(5) . . . . ?
C30 C26 C27 C32 -172.2(5) . . . . ?
C31 C26 C27 Fe2 -122.4(5) . . . . ?
C31 C26 C27 C28 172.6(4) . . . . ?
C31 C26 C27 C32 -0.2(7) . . . . ?
C31 C26 C30 Fe2 125.5(5) . . . . ?
C31 C26 C30 C29 -175.0(5) . . . . ?
C31 C26 C30 C35 5.2(8) . . . . ?
C32 C27 C28 Fe2 -125.4(5) . . . . ?
C32 C27 C28 C29 174.8(5) . . . . ?
C32 C27 C28 C33 -4.2(8) . . . . ?
C33 C28 C29 Fe2 -123.2(5) . . . . ?
C33 C28 C29 C30 174.7(5) . . . . ?
C33 C28 C29 C34 -3.5(8) . . . . ?
C34 C29 C30 Fe2 -119.8(5) . . . . ?
C34 C29 C30 C26 -177.2(5) . . . . ?
C34 C29 C30 C35 2.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3191
_database_code_depnum_ccdc_archive 'CCDC 2421682'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H37 Br Fe2 N2'
_chemical_formula_sum            'C35 H37 Br Fe2 N2'
_chemical_formula_weight         677.27
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7264(4)
_cell_length_b                   18.7784(6)
_cell_length_c                   14.9961(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.026(3)
_cell_angle_gamma                90
_cell_volume                     3013.13(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17881
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      1.36
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_T_max  0.7548
_exptl_absorpt_correction_T_min  0.5506
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 1 0.0700
-1 -5 -1 0.0680
-3 -2 8 0.0830
2 5 -3 0.1120
1 -3 -5 0.1310
-3 2 -6 0.0920
3 -2 5 0.0350
-3 2 2 0.0900
4 -3 -5 0.1030

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12245
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.736
_diffrn_reflns_theta_min         1.740
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
 132 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4950
_reflns_number_total             5690
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+2.8518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C8(H8), C17(H17), C21(H21), C5(H5), C15(H15), C6(H6), C22(H22),
 C10(H10), C11(H11), C14(H14), C18(H18), C9(H9), C24(H24), C25(H25), C4(H4),
 C3(H3), C16(H16)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C31(H31A,H31B,
 H31C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C28 C 0.7497(2) 0.57140(12) 0.54314(16) 0.0210(5) Uani 1 1 d . . . . .
C23 C 0.6773(2) 0.87069(14) 0.98546(17) 0.0265(5) Uani 1 1 d . . . . .
H23 H 0.703242 0.906055 1.028113 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2891(2) 0.76174(14) 0.67754(16) 0.0254(5) Uani 1 1 d . . . . .
H8 H 0.267664 0.715746 0.654964 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4117(2) 0.78529(13) 0.70711(15) 0.0216(5) Uani 1 1 d . . . . .
C17 C 0.8699(2) 0.92179(15) 0.49167(19) 0.0321(6) Uani 1 1 d . . . . .
H17 H 0.929544 0.945027 0.531508 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6857(2) 0.82002(13) 0.83921(16) 0.0229(5) Uani 1 1 d . . . . .
H21 H 0.717997 0.820456 0.781837 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4835(2) 0.82133(14) 0.53480(16) 0.0224(5) Uani 1 1 d . . . . .
C5 C 0.3739(2) 0.92575(14) 0.51681(17) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.350782 0.974483 0.519757 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7537(3) 0.91643(15) 0.34976(18) 0.0316(6) Uani 1 1 d . . . . .
H15 H 0.733050 0.935919 0.292147 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4891(2) 0.89600(13) 0.55118(17) 0.0239(5) Uani 1 1 d . . . . .
H6 H 0.557400 0.921269 0.579860 0.029 Uiso 1 1 calc R U . . .
C30 C 0.7188(3) 0.54406(13) 0.69035(17) 0.0265(5) Uani 1 1 d . . . . .
C22 C 0.7226(2) 0.87175(13) 0.90120(17) 0.0245(5) Uani 1 1 d . . . . .
H22 H 0.779058 0.908029 0.885978 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2746(2) 0.87709(15) 0.72614(17) 0.0292(6) Uani 1 1 d . . . . .
H10 H 0.241267 0.922264 0.740210 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4015(2) 0.85666(14) 0.73991(16) 0.0259(5) Uani 1 1 d . . . . .
H11 H 0.467710 0.885004 0.766072 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6965(2) 0.85438(14) 0.37574(18) 0.0276(5) Uani 1 1 d . . . . .
H14 H 0.637156 0.831324 0.335550 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6015(2) 0.76739(12) 0.86036(15) 0.0198(5) Uani 1 1 d . . . . .
C19 C 0.5595(2) 0.71173(13) 0.79249(16) 0.0216(5) Uani 1 1 d . . . . .
H19A H 0.628312 0.677423 0.785901 0.026 Uiso 1 1 calc R U . . .
H19B H 0.487786 0.685220 0.814185 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8128(2) 0.85979(14) 0.51820(18) 0.0278(6) Uani 1 1 d . . . . .
H18 H 0.833408 0.840663 0.576011 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6632(2) 0.75847(14) 0.48782(17) 0.0254(5) Uani 1 1 d . . . . .
H12A H 0.615075 0.737725 0.435364 0.030 Uiso 1 1 calc R U . . .
H12B H 0.728217 0.723642 0.508539 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2052(2) 0.81879(15) 0.68772(17) 0.0289(6) Uani 1 1 d . . . . .
H9 H 0.117899 0.818274 0.671739 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5944(2) 0.81817(14) 1.00757(17) 0.0266(5) Uani 1 1 d . . . . .
H24 H 0.563532 0.817392 1.065420 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5563(2) 0.76666(13) 0.94512(16) 0.0225(5) Uani 1 1 d . . . . .
H25 H 0.499134 0.730739 0.960294 0.027 Uiso 1 1 calc R U . . .
C29 C 0.8103(2) 0.55164(13) 0.62645(17) 0.0251(5) Uani 1 1 d . . . . .
C33 C 0.8085(3) 0.57968(15) 0.45597(18) 0.0332(6) Uani 1 1 d . . . . .
H33A H 0.769692 0.619789 0.422727 0.050 Uiso 1 1 calc R U . . .
H33B H 0.796171 0.535954 0.420778 0.050 Uiso 1 1 calc R U . . .
H33C H 0.898230 0.588701 0.467412 0.050 Uiso 1 1 calc R U . . .
C4 C 0.2992(2) 0.87018(15) 0.47725(17) 0.0277(6) Uani 1 1 d . . . . .
H4 H 0.217317 0.875347 0.449472 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3675(2) 0.80575(14) 0.48629(16) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.340886 0.760433 0.464123 0.030 Uiso 1 1 calc R U . . .
Br1 Br 0.89600(2) 0.71746(2) 0.70763(2) 0.02652(8) Uani 1 1 d . . . . .
Fe1 Fe 0.34832(3) 0.84662(2) 0.60917(2) 0.01997(9) Uani 1 1 d . . . . .
Fe2 Fe 0.71824(3) 0.65421(2) 0.64359(2) 0.02031(9) Uani 1 1 d . . . . .
N2 N 0.52248(18) 0.74331(11) 0.70481(13) 0.0201(4) Uani 1 1 d . . . . .
N1 N 0.57861(18) 0.77029(10) 0.55964(13) 0.0201(4) Uani 1 1 d . . . . .
C27 C 0.6217(2) 0.58135(13) 0.55661(17) 0.0234(5) Uani 1 1 d . . . . .
C13 C 0.7252(2) 0.82556(13) 0.45995(16) 0.0233(5) Uani 1 1 d . . . . .
C1 C 0.5960(2) 0.73201(12) 0.63637(16) 0.0206(5) Uani 1 1 d . . . . .
C26 C 0.6018(2) 0.56338(13) 0.64836(18) 0.0262(5) Uani 1 1 d . . . . .
C16 C 0.8408(2) 0.94998(15) 0.40781(19) 0.0318(6) Uani 1 1 d . . . . .
H16 H 0.880429 0.992380 0.389970 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5190(3) 0.59801(15) 0.4870(2) 0.0359(7) Uani 1 1 d . . . . .
H32A H 0.465948 0.635769 0.508911 0.054 Uiso 1 1 calc R U . . .
H32B H 0.468526 0.555203 0.474301 0.054 Uiso 1 1 calc R U . . .
H32C H 0.555115 0.613953 0.432183 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9467(2) 0.53592(15) 0.6439(2) 0.0379(7) Uani 1 1 d . . . . .
H34A H 0.993584 0.558976 0.598079 0.057 Uiso 1 1 calc R U . . .
H34B H 0.960129 0.484331 0.642024 0.057 Uiso 1 1 calc R U . . .
H34C H 0.975745 0.554158 0.702966 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4764(3) 0.55843(16) 0.6853(2) 0.0424(8) Uani 1 1 d . . . . .
H31A H 0.486621 0.556767 0.750738 0.064 Uiso 1 1 calc R U . . .
H31B H 0.433980 0.515106 0.662911 0.064 Uiso 1 1 calc R U . . .
H31C H 0.426363 0.600157 0.666547 0.064 Uiso 1 1 calc R U . . .
C35 C 0.7458(4) 0.51846(17) 0.78424(19) 0.0483(8) Uani 1 1 d . . . . .
H35A H 0.819970 0.542891 0.811055 0.072 Uiso 1 1 calc R U . . .
H35B H 0.760935 0.467003 0.783930 0.072 Uiso 1 1 calc R U . . .
H35C H 0.674086 0.528741 0.819212 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C28 C29 1.417(3) . ?
C28 C33 1.499(3) . ?
C28 Fe2 2.208(2) . ?
C28 C27 1.414(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(4) . ?
C23 C24 1.384(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.428(3) . ?
C8 C9 1.415(4) . ?
C8 Fe1 2.022(3) . ?
C7 C11 1.435(3) . ?
C7 Fe1 1.951(2) . ?
C7 N2 1.428(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C17 C16 1.380(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C21 C20 1.390(3) . ?
C2 C6 1.424(3) . ?
C2 C3 1.428(3) . ?
C2 Fe1 1.949(2) . ?
C2 N1 1.430(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.420(4) . ?
C5 C4 1.420(4) . ?
C5 Fe1 2.063(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(4) . ?
C15 C16 1.383(4) . ?
C6 H6 0.9500 . ?
C6 Fe1 2.020(2) . ?
C30 C29 1.426(4) . ?
C30 Fe2 2.184(3) . ?
C30 C26 1.412(4) . ?
C30 C35 1.497(4) . ?
C22 H22 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.415(4) . ?
C10 C9 1.423(4) . ?
C10 Fe1 2.055(3) . ?
C11 H11 0.9500 . ?
C11 Fe1 2.012(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(4) . ?
C20 C19 1.506(3) . ?
C20 C25 1.392(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 N2 1.471(3) . ?
C18 H18 0.9500 . ?
C18 C13 1.394(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 N1 1.473(3) . ?
C12 C13 1.498(4) . ?
C9 H9 0.9500 . ?
C9 Fe1 2.067(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9500 . ?
C29 Fe2 2.188(2) . ?
C29 C34 1.497(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.416(4) . ?
C4 Fe1 2.059(2) . ?
C3 H3 0.9500 . ?
C3 Fe1 2.020(2) . ?
Br1 Fe2 2.3899(4) . ?
Fe2 C27 2.111(2) . ?
Fe2 C1 1.961(2) . ?
Fe2 C26 2.118(2) . ?
N2 C1 1.354(3) . ?
N1 C1 1.358(3) . ?
C27 C26 1.447(4) . ?
C27 C32 1.497(3) . ?
C26 C31 1.493(4) . ?
C16 H16 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
C29 C28 C33 126.9(2) . . ?
C29 C28 Fe2 70.45(14) . . ?
C33 C28 Fe2 128.02(17) . . ?
C27 C28 C29 107.4(2) . . ?
C27 C28 C33 125.7(2) . . ?
C27 C28 Fe2 67.22(13) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.1(2) . . ?
C7 C8 H8 125.9 . . ?
C7 C8 Fe1 66.30(14) . . ?
C9 C8 H8 125.9 . . ?
C9 C8 C7 108.1(2) . . ?
C9 C8 Fe1 71.49(15) . . ?
Fe1 C8 H8 127.8 . . ?
C8 C7 C11 107.7(2) . . ?
C8 C7 Fe1 71.60(14) . . ?
C11 C7 Fe1 71.07(14) . . ?
N2 C7 C8 124.8(2) . . ?
N2 C7 C11 127.4(2) . . ?
N2 C7 Fe1 123.66(16) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C6 C2 C3 108.3(2) . . ?
C6 C2 Fe1 71.66(14) . . ?
C6 C2 N1 126.5(2) . . ?
C3 C2 Fe1 71.59(14) . . ?
C3 C2 N1 125.2(2) . . ?
N1 C2 Fe1 124.05(17) . . ?
C6 C5 H5 125.9 . . ?
C6 C5 C4 108.3(2) . . ?
C6 C5 Fe1 68.04(14) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 Fe1 69.71(14) . . ?
Fe1 C5 H5 128.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C2 C6 H6 126.3 . . ?
C2 C6 Fe1 66.34(14) . . ?
C5 C6 C2 107.5(2) . . ?
C5 C6 H6 126.3 . . ?
C5 C6 Fe1 71.28(14) . . ?
Fe1 C6 H6 127.6 . . ?
C29 C30 Fe2 71.12(14) . . ?
C29 C30 C35 124.6(3) . . ?
C26 C30 C29 107.9(2) . . ?
C26 C30 Fe2 68.34(14) . . ?
C26 C30 C35 127.5(3) . . ?
C35 C30 Fe2 127.03(19) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C11 C10 H10 125.6 . . ?
C11 C10 C9 108.7(2) . . ?
C11 C10 Fe1 68.00(14) . . ?
C9 C10 H10 125.6 . . ?
C9 C10 Fe1 70.25(15) . . ?
Fe1 C10 H10 127.7 . . ?
C7 C11 H11 126.3 . . ?
C7 C11 Fe1 66.52(13) . . ?
C10 C11 C7 107.4(2) . . ?
C10 C11 H11 126.3 . . ?
C10 C11 Fe1 71.29(14) . . ?
Fe1 C11 H11 127.4 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 C25 119.3(2) . . ?
C25 C20 C19 120.2(2) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N2 C19 C20 111.92(19) . . ?
N2 C19 H19A 109.2 . . ?
N2 C19 H19B 109.2 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C13 119.9(2) . . ?
C13 C18 H18 120.0 . . ?
H12A C12 H12B 107.8 . . ?
N1 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
N1 C12 C13 112.7(2) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C8 C9 C10 107.9(2) . . ?
C8 C9 H9 126.0 . . ?
C8 C9 Fe1 68.04(14) . . ?
C10 C9 H9 126.0 . . ?
C10 C9 Fe1 69.37(15) . . ?
Fe1 C9 H9 128.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C28 C29 C30 108.9(2) . . ?
C28 C29 Fe2 71.95(14) . . ?
C28 C29 C34 126.0(2) . . ?
C30 C29 Fe2 70.81(14) . . ?
C30 C29 C34 125.0(2) . . ?
C34 C29 Fe2 126.63(18) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C5 C4 H4 125.8 . . ?
C5 C4 Fe1 69.98(14) . . ?
C3 C4 C5 108.4(2) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 Fe1 68.20(14) . . ?
Fe1 C4 H4 127.6 . . ?
C2 C3 H3 126.3 . . ?
C2 C3 Fe1 66.30(13) . . ?
C4 C3 C2 107.5(2) . . ?
C4 C3 H3 126.3 . . ?
C4 C3 Fe1 71.19(15) . . ?
Fe1 C3 H3 127.8 . . ?
C8 Fe1 C5 165.90(10) . . ?
C8 Fe1 C10 68.49(11) . . ?
C8 Fe1 C9 40.47(11) . . ?
C8 Fe1 C4 126.03(11) . . ?
C7 Fe1 C8 42.10(10) . . ?
C7 Fe1 C5 151.04(10) . . ?
C7 Fe1 C6 111.31(10) . . ?
C7 Fe1 C10 69.92(10) . . ?
C7 Fe1 C11 42.41(10) . . ?
C7 Fe1 C9 69.84(10) . . ?
C7 Fe1 C4 154.46(11) . . ?
C7 Fe1 C3 114.21(10) . . ?
C2 Fe1 C8 111.77(11) . . ?
C2 Fe1 C7 93.03(10) . . ?
C2 Fe1 C5 69.63(10) . . ?
C2 Fe1 C6 42.00(10) . . ?
C2 Fe1 C10 154.48(10) . . ?
C2 Fe1 C11 114.14(10) . . ?
C2 Fe1 C9 151.26(11) . . ?
C2 Fe1 C4 69.72(10) . . ?
C2 Fe1 C3 42.11(10) . . ?
C5 Fe1 C9 134.74(10) . . ?
C6 Fe1 C8 148.34(10) . . ?
C6 Fe1 C5 40.67(10) . . ?
C6 Fe1 C10 125.71(11) . . ?
C6 Fe1 C9 165.71(11) . . ?
C6 Fe1 C4 68.69(10) . . ?
C10 Fe1 C5 116.73(11) . . ?
C10 Fe1 C9 40.38(11) . . ?
C10 Fe1 C4 132.23(10) . . ?
C11 Fe1 C8 69.96(11) . . ?
C11 Fe1 C5 123.01(11) . . ?
C11 Fe1 C6 101.95(11) . . ?
C11 Fe1 C10 40.71(10) . . ?
C11 Fe1 C9 68.86(11) . . ?
C11 Fe1 C4 162.16(11) . . ?
C11 Fe1 C3 152.21(10) . . ?
C4 Fe1 C5 40.30(11) . . ?
C4 Fe1 C9 116.84(10) . . ?
C3 Fe1 C8 102.64(11) . . ?
C3 Fe1 C5 68.55(10) . . ?
C3 Fe1 C6 69.80(10) . . ?
C3 Fe1 C10 162.59(11) . . ?
C3 Fe1 C9 123.44(11) . . ?
C3 Fe1 C4 40.61(10) . . ?
C28 Fe2 Br1 117.93(6) . . ?
C30 Fe2 C28 63.56(9) . . ?
C30 Fe2 C29 38.07(10) . . ?
C30 Fe2 Br1 110.94(7) . . ?
C29 Fe2 C28 37.60(9) . . ?
C29 Fe2 Br1 97.51(7) . . ?
C27 Fe2 C28 38.15(9) . . ?
C27 Fe2 C30 64.84(9) . . ?
C27 Fe2 C29 64.07(9) . . ?
C27 Fe2 Br1 155.97(7) . . ?
C27 Fe2 C26 40.02(10) . . ?
C1 Fe2 C28 128.38(9) . . ?
C1 Fe2 C30 135.26(10) . . ?
C1 Fe2 C29 162.75(9) . . ?
C1 Fe2 Br1 99.40(7) . . ?
C1 Fe2 C27 98.73(9) . . ?
C1 Fe2 C26 102.03(10) . . ?
C26 Fe2 C28 64.82(9) . . ?
C26 Fe2 C30 38.27(10) . . ?
C26 Fe2 C29 64.35(10) . . ?
C26 Fe2 Br1 147.38(8) . . ?
C7 N2 C19 111.94(19) . . ?
C1 N2 C7 129.4(2) . . ?
C1 N2 C19 118.6(2) . . ?
C2 N1 C12 112.04(19) . . ?
C1 N1 C2 128.9(2) . . ?
C1 N1 C12 119.0(2) . . ?
C28 C27 Fe2 74.62(14) . . ?
C28 C27 C26 108.3(2) . . ?
C28 C27 C32 127.1(2) . . ?
C26 C27 Fe2 70.26(13) . . ?
C26 C27 C32 124.2(2) . . ?
C32 C27 Fe2 126.92(18) . . ?
C14 C13 C18 119.1(2) . . ?
C14 C13 C12 120.5(2) . . ?
C18 C13 C12 120.4(2) . . ?
N2 C1 Fe2 119.85(18) . . ?
N2 C1 N1 120.4(2) . . ?
N1 C1 Fe2 119.52(17) . . ?
C30 C26 Fe2 73.39(14) . . ?
C30 C26 C27 107.4(2) . . ?
C30 C26 C31 127.9(3) . . ?
C27 C26 Fe2 69.72(14) . . ?
C27 C26 C31 124.3(3) . . ?
C31 C26 Fe2 127.68(19) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
C28 C27 C26 C30 1.2(3) . . . . ?
C28 C27 C26 Fe2 65.44(17) . . . . ?
C28 C27 C26 C31 -172.1(2) . . . . ?
C23 C24 C25 C20 0.2(4) . . . . ?
C8 C7 C11 C10 -2.8(3) . . . . ?
C8 C7 C11 Fe1 -62.60(16) . . . . ?
C8 C7 N2 C19 -99.4(3) . . . . ?
C8 C7 N2 C1 83.3(3) . . . . ?
C7 C8 C9 C10 -1.8(3) . . . . ?
C7 C8 C9 Fe1 56.25(17) . . . . ?
C7 N2 C1 Fe2 -165.21(19) . . . . ?
C7 N2 C1 N1 9.2(4) . . . . ?
C17 C18 C13 C14 0.0(4) . . . . ?
C17 C18 C13 C12 179.9(2) . . . . ?
C21 C20 C19 N2 -47.4(3) . . . . ?
C21 C20 C25 C24 0.4(3) . . . . ?
C2 N1 C1 Fe2 169.80(19) . . . . ?
C2 N1 C1 N2 -4.7(4) . . . . ?
C5 C4 C3 C2 2.1(3) . . . . ?
C5 C4 C3 Fe1 58.59(18) . . . . ?
C15 C14 C13 C18 -0.2(4) . . . . ?
C15 C14 C13 C12 180.0(2) . . . . ?
C6 C2 C3 C4 -3.1(3) . . . . ?
C6 C2 C3 Fe1 -62.64(17) . . . . ?
C6 C2 N1 C12 -92.4(3) . . . . ?
C6 C2 N1 C1 90.0(3) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C6 C5 C4 Fe1 57.18(17) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C22 C21 C20 C19 179.0(2) . . . . ?
C22 C21 C20 C25 -1.0(3) . . . . ?
C11 C7 N2 C19 79.5(3) . . . . ?
C11 C7 N2 C1 -97.8(3) . . . . ?
C11 C10 C9 C8 0.0(3) . . . . ?
C11 C10 C9 Fe1 -57.17(18) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C20 C19 N2 C7 -67.5(3) . . . . ?
C20 C19 N2 C1 110.1(2) . . . . ?
C19 C20 C25 C24 -179.6(2) . . . . ?
C19 N2 C1 Fe2 17.7(3) . . . . ?
C19 N2 C1 N1 -167.9(2) . . . . ?
C18 C17 C16 C15 0.2(4) . . . . ?
C12 N1 C1 Fe2 -7.7(3) . . . . ?
C12 N1 C1 N2 177.8(2) . . . . ?
C9 C8 C7 C11 2.8(3) . . . . ?
C9 C8 C7 Fe1 -59.44(18) . . . . ?
C9 C8 C7 N2 -178.1(2) . . . . ?
C9 C10 C11 C7 1.7(3) . . . . ?
C9 C10 C11 Fe1 58.54(18) . . . . ?
C24 C23 C22 C21 -0.5(4) . . . . ?
C25 C20 C19 N2 132.6(2) . . . . ?
C29 C28 C27 Fe2 59.23(17) . . . . ?
C29 C28 C27 C26 -3.4(3) . . . . ?
C29 C28 C27 C32 -175.8(2) . . . . ?
C29 C30 C26 Fe2 -60.40(18) . . . . ?
C29 C30 C26 C27 1.4(3) . . . . ?
C29 C30 C26 C31 174.4(3) . . . . ?
C33 C28 C29 C30 -175.1(2) . . . . ?
C33 C28 C29 Fe2 123.4(2) . . . . ?
C33 C28 C29 C34 0.8(4) . . . . ?
C33 C28 C27 Fe2 -121.4(2) . . . . ?
C33 C28 C27 C26 176.0(2) . . . . ?
C33 C28 C27 C32 3.6(4) . . . . ?
C4 C5 C6 C2 -1.6(3) . . . . ?
C4 C5 C6 Fe1 -58.20(18) . . . . ?
C3 C2 C6 C5 2.9(3) . . . . ?
C3 C2 C6 Fe1 62.60(17) . . . . ?
C3 C2 N1 C12 85.5(3) . . . . ?
C3 C2 N1 C1 -92.2(3) . . . . ?
Fe1 C8 C7 C11 62.26(17) . . . . ?
Fe1 C8 C7 N2 -118.7(2) . . . . ?
Fe1 C8 C9 C10 -58.03(18) . . . . ?
Fe1 C7 C11 C10 59.82(18) . . . . ?
Fe1 C7 N2 C19 170.56(16) . . . . ?
Fe1 C7 N2 C1 -6.7(3) . . . . ?
Fe1 C2 C6 C5 -59.66(17) . . . . ?
Fe1 C2 C3 C4 59.51(18) . . . . ?
Fe1 C2 N1 C12 176.06(17) . . . . ?
Fe1 C2 N1 C1 -1.6(4) . . . . ?
Fe1 C5 C6 C2 56.58(17) . . . . ?
Fe1 C5 C4 C3 -57.50(18) . . . . ?
Fe1 C10 C11 C7 -56.83(16) . . . . ?
Fe1 C10 C9 C8 57.21(18) . . . . ?
Fe1 C4 C3 C2 -56.46(17) . . . . ?
Fe2 C28 C29 C30 61.51(17) . . . . ?
Fe2 C28 C29 C34 -122.6(3) . . . . ?
Fe2 C28 C27 C26 -62.61(16) . . . . ?
Fe2 C28 C27 C32 125.0(3) . . . . ?
Fe2 C30 C29 C28 -62.22(17) . . . . ?
Fe2 C30 C29 C34 121.8(3) . . . . ?
Fe2 C30 C26 C27 61.83(17) . . . . ?
Fe2 C30 C26 C31 -125.2(3) . . . . ?
Fe2 C27 C26 C30 -64.23(17) . . . . ?
Fe2 C27 C26 C31 122.5(3) . . . . ?
N2 C7 C11 C10 178.2(2) . . . . ?
N2 C7 C11 Fe1 118.4(2) . . . . ?
N1 C2 C6 C5 -178.9(2) . . . . ?
N1 C2 C6 Fe1 -119.2(2) . . . . ?
N1 C2 C3 C4 178.7(2) . . . . ?
N1 C2 C3 Fe1 119.2(2) . . . . ?
N1 C12 C13 C14 -112.3(3) . . . . ?
N1 C12 C13 C18 67.8(3) . . . . ?
C27 C28 C29 C30 4.3(3) . . . . ?
C27 C28 C29 Fe2 -57.21(16) . . . . ?
C27 C28 C29 C34 -179.8(2) . . . . ?
C13 C12 N1 C2 57.6(3) . . . . ?
C13 C12 N1 C1 -124.5(2) . . . . ?
C26 C30 C29 C28 -3.6(3) . . . . ?
C26 C30 C29 Fe2 58.65(17) . . . . ?
C26 C30 C29 C34 -179.5(2) . . . . ?
C16 C17 C18 C13 0.0(4) . . . . ?
C16 C15 C14 C13 0.4(4) . . . . ?
C32 C27 C26 C30 173.9(2) . . . . ?
C32 C27 C26 Fe2 -121.9(2) . . . . ?
C32 C27 C26 C31 0.6(4) . . . . ?
C35 C30 C29 C28 175.3(2) . . . . ?
C35 C30 C29 Fe2 -122.5(3) . . . . ?
C35 C30 C29 C34 -0.7(4) . . . . ?
C35 C30 C26 Fe2 120.8(3) . . . . ?
C35 C30 C26 C27 -177.4(3) . . . . ?
C35 C30 C26 C31 -4.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3394
_database_code_depnum_ccdc_archive 'CCDC 2421672'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-11-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H25 Fe I N2'
_chemical_formula_sum            'C19 H25 Fe I N2'
_chemical_formula_weight         464.16
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1651(10)
_cell_length_b                   17.6905(12)
_cell_length_c                   22.2919(16)
_cell_angle_alpha                67.201(5)
_cell_angle_beta                 72.354(6)
_cell_angle_gamma                70.236(5)
_cell_volume                     4750.0(6)
_cell_formula_units_Z            10
_cell_measurement_reflns_used    44675
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      1.29
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_correction_T_min  0.6930
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 9 -3 0.0470
2 -8 3 0.0300
-2 -2 -3 0.0790
2 2 3 0.0280
4 0 -3 0.0910
-3 1 4 0.0970
0 1 -7 0.1040

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34029
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_min         1.290
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
 221 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADI VARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12676
_reflns_number_total             17998
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.799
_refine_diff_density_min         -4.661
_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       0.00014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         17998
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+112.2138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1747
_refine_special_details          ?
_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
Uanis(Fe4) = Uanis(C69A) = Uanis(C69) = Uanis(C70A) = Uanis(C70) = Uanis(C71A)
= Uanis(C71) = Uanis(C67A) = Uanis(C67) = Uanis(C68) = Uanis(C68A) =
Uanis(C74A) = Uanis(C74) = Uanis(C75A) = Uanis(C75) = Uanis(C76A) = Uanis(C76)
= Uanis(C72A) = Uanis(C72) = Uanis(C73A) = Uanis(C73)
3. Rigid body (RIGU) restrains
 C60, C61, C62, C63, C64, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C33, C29, C30, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: C67A(0.5) C67(0.5) C68(0.5) C68A(0.5) C69A(0.5) C69(0.5) C70A(0.5)
 C70(0.5) C71(0.5) C71A(0.5) C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5) C72A(0.5)
 H72D(0.5) H72E(0.5) H72F(0.5) C73(0.5) H73A(0.5) H73B(0.5) H73C(0.5) C73A(0.5)
 H73D(0.5) H73E(0.5) H73F(0.5) C74A(0.5) H74A(0.5) H74B(0.5) H74C(0.5) C74(0.5)
 H74D(0.5) H74E(0.5) H74F(0.5) C75A(0.5) H75A(0.5) H75B(0.5) H75C(0.5) C75(0.5)
 H75D(0.5) H75E(0.5) H75F(0.5) C76A(0.5) H76A(0.5) H76B(0.5) H76C(0.5) C76(0.5)
 H76D(0.5) H76E(0.5) H76F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C61(H61), C62(H62), C63(H63), C64(H64), C80(H80), C81(H81), C82(H82),
 C83(H83), C4(H4), C5(H5), C6(H6), C7(H7), C42(H42), C43(H43), C44(H44),
 C45(H45), C23(H23), C24(H24), C25(H25), C26(H26)
5.b Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C72(H72A,H72B,H72C), C72A(H72D,H72E,
 H72F), C73(H73A,H73B,H73C), C73A(H73D,H73E,H73F), C74A(H74A,H74B,H74C),
 C74(H74D,H74E,H74F), C75A(H75A,H75B,H75C), C75(H75D,H75E,H75F), C76A(H76A,H76B,
 H76C), C76(H76D,H76E,H76F), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C91(H91A,
 H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C),
 C95(H95A,H95B,H95C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I4 I 0.24244(5) 0.28764(6) 0.38339(4) 0.0373(2) Uani 1 1 d . . . . .
Fe4 Fe 0.43002(11) 0.22466(9) 0.39079(7) 0.0265(3) Uani 1 1 d . . . . .
N7 N 0.4568(6) 0.3929(5) 0.3633(4) 0.0228(17) Uani 1 1 d . . . . .
N8 N 0.5052(6) 0.3601(5) 0.2731(4) 0.0186(16) Uani 1 1 d . . . . .
C58 C 0.4703(7) 0.3281(6) 0.3401(5) 0.024(2) Uani 1 1 d . . . . .
C59 C 0.4833(7) 0.4622(6) 0.3117(5) 0.0227(18) Uani 1 1 d . . . . .
C60 C 0.5142(6) 0.4408(6) 0.2536(5) 0.0220(18) Uani 1 1 d . . . . .
C61 C 0.5449(7) 0.4980(7) 0.1923(5) 0.032(2) Uani 1 1 d . . . . .
H61 H 0.567042 0.483089 0.152749 0.038 Uiso 1 1 calc R U . . .
C62 C 0.5416(8) 0.5773(7) 0.1917(6) 0.036(2) Uani 1 1 d . . . . .
H62 H 0.560106 0.618358 0.150604 0.043 Uiso 1 1 calc R U . . .
C63 C 0.5122(8) 0.5978(7) 0.2491(6) 0.035(2) Uani 1 1 d . . . . .
H63 H 0.512553 0.652397 0.246847 0.042 Uiso 1 1 calc R U . . .
C64 C 0.4821(8) 0.5415(7) 0.3100(6) 0.032(2) Uani 1 1 d . . . . .
H64 H 0.461241 0.556789 0.349359 0.039 Uiso 1 1 calc R U . . .
C65 C 0.4250(8) 0.3886(7) 0.4324(5) 0.029(2) Uani 1 1 d . . . . .
H65A H 0.380473 0.349686 0.455967 0.044 Uiso 1 1 calc R U . . .
H65B H 0.387533 0.445151 0.435634 0.044 Uiso 1 1 calc R U . . .
H65C H 0.485415 0.368145 0.452485 0.044 Uiso 1 1 calc R U . . .
C66 C 0.5302(8) 0.3126(7) 0.2279(5) 0.030(2) Uani 1 1 d . . . . .
H66A H 0.602108 0.307760 0.205325 0.044 Uiso 1 1 calc R U . . .
H66B H 0.486335 0.341863 0.194882 0.044 Uiso 1 1 calc R U . . .
H66C H 0.519308 0.255843 0.252748 0.044 Uiso 1 1 calc R U . . .
C67A C 0.5286(17) 0.1534(13) 0.4461(11) 0.0265(3) Uani 0.5 1 d . . P A 2
C67 C 0.5706(17) 0.1492(13) 0.4327(11) 0.0265(3) Uani 0.5 1 d . . P A 1
C68 C 0.560(3) 0.1205(17) 0.3842(16) 0.0265(3) Uani 0.5 1 d . . P A 1
C68A C 0.560(3) 0.1330(17) 0.3877(16) 0.0265(3) Uani 0.5 1 d . . P A 2
C69A C 0.4889(17) 0.0999(13) 0.3810(11) 0.0265(3) Uani 0.5 1 d . . P A 2
C69 C 0.4724(17) 0.0883(13) 0.4092(11) 0.0265(3) Uani 0.5 1 d . . P A 1
C70A C 0.4098(16) 0.0979(12) 0.4393(11) 0.0265(3) Uani 0.5 1 d . . P A 2
C70 C 0.4266(17) 0.1032(14) 0.4724(11) 0.0265(3) Uani 0.5 1 d . . P A 1
C71 C 0.4884(17) 0.1374(13) 0.4864(10) 0.0265(3) Uani 0.5 1 d . . P A 1
C71A C 0.4357(17) 0.1292(14) 0.4797(11) 0.0265(3) Uani 0.5 1 d . . P A 2
C72 C 0.6563(15) 0.1793(13) 0.4333(10) 0.0265(3) Uani 0.5 1 d . . P A 1
H72A H 0.673296 0.221649 0.390441 0.040 Uiso 0.5 1 calc R U P A 1
H72B H 0.716303 0.131313 0.441124 0.040 Uiso 0.5 1 calc R U P A 1
H72C H 0.635797 0.204763 0.468771 0.040 Uiso 0.5 1 calc R U P A 1
C72A C 0.5864(15) 0.1829(12) 0.4756(10) 0.0265(3) Uani 0.5 1 d . . P A 2
H72D H 0.624369 0.221785 0.440111 0.040 Uiso 0.5 1 calc R U P A 2
H72E H 0.634357 0.133897 0.499542 0.040 Uiso 0.5 1 calc R U P A 2
H72F H 0.538048 0.212122 0.506464 0.040 Uiso 0.5 1 calc R U P A 2
C73 C 0.6455(16) 0.1063(13) 0.3272(10) 0.0265(3) Uani 0.5 1 d . . P A 1
H73A H 0.618007 0.102911 0.293158 0.040 Uiso 0.5 1 calc R U P A 1
H73B H 0.696085 0.053307 0.343006 0.040 Uiso 0.5 1 calc R U P A 1
H73C H 0.678187 0.153561 0.308113 0.040 Uiso 0.5 1 calc R U P A 1
C73A C 0.6607(16) 0.1403(13) 0.3394(10) 0.0265(3) Uani 0.5 1 d . . P A 2
H73D H 0.657481 0.136682 0.297323 0.040 Uiso 0.5 1 calc R U P A 2
H73E H 0.716305 0.094134 0.358009 0.040 Uiso 0.5 1 calc R U P A 2
H73F H 0.673285 0.194816 0.331619 0.040 Uiso 0.5 1 calc R U P A 2
C74A C 0.4914(16) 0.0765(13) 0.3218(10) 0.0265(3) Uani 0.5 1 d . . P A 2
H74A H 0.444733 0.040200 0.334724 0.040 Uiso 0.5 1 calc R U P A 2
H74B H 0.561128 0.046047 0.306462 0.040 Uiso 0.5 1 calc R U P A 2
H74C H 0.469986 0.128122 0.285839 0.040 Uiso 0.5 1 calc R U P A 2
C74 C 0.4322(16) 0.0480(12) 0.3805(10) 0.0265(3) Uani 0.5 1 d . . P A 1
H74D H 0.357263 0.066266 0.389552 0.040 Uiso 0.5 1 calc R U P A 1
H74E H 0.454026 -0.013694 0.400054 0.040 Uiso 0.5 1 calc R U P A 1
H74F H 0.458035 0.063980 0.332390 0.040 Uiso 0.5 1 calc R U P A 1
C75A C 0.3166(15) 0.0647(12) 0.4523(10) 0.0265(3) Uani 0.5 1 d . . P A 2
H75A H 0.271935 0.070075 0.494442 0.040 Uiso 0.5 1 calc R U P A 2
H75B H 0.339107 0.004989 0.454560 0.040 Uiso 0.5 1 calc R U P A 2
H75C H 0.278804 0.097731 0.416168 0.040 Uiso 0.5 1 calc R U P A 2
C75 C 0.3315(15) 0.0755(12) 0.5186(10) 0.0265(3) Uani 0.5 1 d . . P A 1
H75D H 0.283280 0.123044 0.532832 0.040 Uiso 0.5 1 calc R U P A 1
H75E H 0.351172 0.028106 0.557565 0.040 Uiso 0.5 1 calc R U P A 1
H75F H 0.298960 0.057739 0.495039 0.040 Uiso 0.5 1 calc R U P A 1
C76A C 0.3686(16) 0.1341(12) 0.5443(10) 0.0265(3) Uani 0.5 1 d . . P A 2
H76A H 0.400253 0.154870 0.566339 0.040 Uiso 0.5 1 calc R U P A 2
H76B H 0.359401 0.077659 0.572473 0.040 Uiso 0.5 1 calc R U P A 2
H76C H 0.301915 0.172979 0.536949 0.040 Uiso 0.5 1 calc R U P A 2
C76 C 0.4635(16) 0.1618(13) 0.5501(10) 0.0265(3) Uani 0.5 1 d . . P A 1
H76D H 0.500054 0.203865 0.542483 0.040 Uiso 0.5 1 calc R U P A 1
H76E H 0.485151 0.111166 0.586733 0.040 Uiso 0.5 1 calc R U P A 1
H76F H 0.389686 0.185618 0.561556 0.040 Uiso 0.5 1 calc R U P A 1
Fe5 Fe 0.04051(9) 0.20909(8) 0.20019(6) 0.0155(3) Uani 1 1 d . . . . .
I5 I -0.14970(5) 0.26268(4) 0.19236(3) 0.02485(16) Uani 1 1 d . . . . .
N9 N 0.0640(6) 0.3813(5) 0.1657(4) 0.0206(16) Uani 1 1 d . . . . .
N10 N 0.1011(6) 0.3448(5) 0.0779(4) 0.0197(16) Uani 1 1 d . . . . .
C77 C 0.0729(6) 0.3160(6) 0.1448(5) 0.0188(19) Uani 1 1 d . . . . .
C78 C 0.0817(7) 0.4508(6) 0.1139(5) 0.023(2) Uani 1 1 d . . . . .
C79 C 0.1070(7) 0.4281(6) 0.0570(5) 0.022(2) Uani 1 1 d . . . . .
C80 C 0.1320(8) 0.4852(7) -0.0062(5) 0.029(2) Uani 1 1 d . . . . .
H80 H 0.149612 0.469684 -0.045219 0.035 Uiso 1 1 calc R U . . .
C81 C 0.1297(8) 0.5635(7) -0.0089(6) 0.033(3) Uani 1 1 d . . . . .
H81 H 0.146804 0.603446 -0.050961 0.040 Uiso 1 1 calc R U . . .
C82 C 0.1031(8) 0.5879(6) 0.0480(6) 0.036(3) Uani 1 1 d . . . . .
H82 H 0.100859 0.644042 0.043578 0.043 Uiso 1 1 calc R U . . .
C83 C 0.0799(7) 0.5310(6) 0.1112(5) 0.025(2) Uani 1 1 d . . . . .
H83 H 0.063634 0.546384 0.150214 0.029 Uiso 1 1 calc R U . . .
C84 C 0.0326(7) 0.3775(6) 0.2354(5) 0.024(2) Uani 1 1 d . . . . .
H84A H 0.022772 0.321083 0.263106 0.036 Uiso 1 1 calc R U . . .
H84B H -0.031668 0.420280 0.241522 0.036 Uiso 1 1 calc R U . . .
H84C H 0.085805 0.388430 0.248271 0.036 Uiso 1 1 calc R U . . .
C85 C 0.1217(8) 0.2978(7) 0.0325(5) 0.026(2) Uani 1 1 d . . . . .
H85A H 0.080431 0.330541 -0.001761 0.039 Uiso 1 1 calc R U . . .
H85B H 0.104093 0.243396 0.057125 0.039 Uiso 1 1 calc R U . . .
H85C H 0.194465 0.287833 0.011617 0.039 Uiso 1 1 calc R U . . .
C86 C 0.1773(7) 0.1409(6) 0.2329(4) 0.0198(19) Uani 1 1 d . . . . .
C87 C 0.1651(7) 0.1037(5) 0.1880(4) 0.0191(19) Uani 1 1 d . . . . .
C88 C 0.0734(7) 0.0764(6) 0.2175(5) 0.0199(19) Uani 1 1 d . . . . .
C89 C 0.0332(7) 0.0915(6) 0.2799(4) 0.0179(18) Uani 1 1 d . . . . .
C90 C 0.0976(7) 0.1287(6) 0.2909(5) 0.0198(19) Uani 1 1 d . . . . .
C91 C 0.2676(7) 0.1736(7) 0.2222(5) 0.029(2) Uani 1 1 d . . . . .
H91A H 0.286283 0.205007 0.175138 0.043 Uiso 1 1 calc R U . . .
H91B H 0.325537 0.125869 0.235824 0.043 Uiso 1 1 calc R U . . .
H91C H 0.250308 0.211199 0.248780 0.043 Uiso 1 1 calc R U . . .
C92 C 0.2391(9) 0.0937(7) 0.1271(5) 0.034(3) Uani 1 1 d . . . . .
H92A H 0.204236 0.089334 0.097130 0.050 Uiso 1 1 calc R U . . .
H92B H 0.293936 0.042161 0.138564 0.050 Uiso 1 1 calc R U . . .
H92C H 0.268383 0.142891 0.104980 0.050 Uiso 1 1 calc R U . . .
C93 C 0.0277(8) 0.0347(6) 0.1900(6) 0.028(2) Uani 1 1 d . . . . .
H93A H -0.046872 0.056395 0.198050 0.042 Uiso 1 1 calc R U . . .
H93B H 0.045572 -0.026673 0.211805 0.042 Uiso 1 1 calc R U . . .
H93C H 0.054656 0.047332 0.142102 0.042 Uiso 1 1 calc R U . . .
C94 C -0.0585(7) 0.0658(7) 0.3280(5) 0.030(2) Uani 1 1 d . . . . .
H94A H -0.087809 0.101588 0.356748 0.045 Uiso 1 1 calc R U . . .
H94B H -0.038429 0.006388 0.355172 0.045 Uiso 1 1 calc R U . . .
H94C H -0.109497 0.072399 0.303687 0.045 Uiso 1 1 calc R U . . .
C95 C 0.0867(8) 0.1508(7) 0.3508(5) 0.028(2) Uani 1 1 d . . . . .
H95A H 0.123050 0.194458 0.339195 0.043 Uiso 1 1 calc R U . . .
H95B H 0.115794 0.100273 0.384873 0.043 Uiso 1 1 calc R U . . .
H95C H 0.014027 0.172425 0.367994 0.043 Uiso 1 1 calc R U . . .
N1 N 0.7217(6) 0.6220(5) 0.3214(4) 0.0219(17) Uani 1 1 d . . . . .
C1 C 0.7593(7) 0.6562(6) 0.2561(5) 0.0208(19) Uani 1 1 d . . . . .
I1 I 0.98974(5) 0.69821(5) 0.20418(3) 0.02790(17) Uani 1 1 d . . . . .
Fe1 Fe 0.79581(10) 0.76374(9) 0.20994(7) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.7170(6) 0.5380(6) 0.3352(5) 0.0190(19) Uani 1 1 d . . . . .
N2 N 0.7743(6) 0.5971(6) 0.2277(4) 0.0246(18) Uani 1 1 d . . . . .
C3 C 0.7495(6) 0.5224(6) 0.2747(5) 0.023(2) Uani 1 1 d . . . . .
C4 C 0.7542(7) 0.4464(6) 0.2697(5) 0.0200(19) Uani 1 1 d . . . . .
H4 H 0.777594 0.435702 0.228412 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7234(8) 0.3863(7) 0.3277(6) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.724606 0.332977 0.326354 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6901(7) 0.4022(7) 0.3889(5) 0.026(2) Uani 1 1 d . . . . .
H6 H 0.669798 0.359062 0.427847 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6860(7) 0.4791(6) 0.3940(5) 0.0216(19) Uani 1 1 d . . . . .
H7 H 0.663368 0.490222 0.435117 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6965(7) 0.6610(6) 0.3723(5) 0.024(2) Uani 1 1 d . . . . .
H8A H 0.713720 0.715927 0.352858 0.035 Uiso 1 1 calc R U . . .
H8B H 0.735626 0.624220 0.407233 0.035 Uiso 1 1 calc R U . . .
H8C H 0.623139 0.669380 0.391493 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8082(8) 0.6079(7) 0.1576(5) 0.030(2) Uani 1 1 d . . . . .
H9A H 0.758773 0.596167 0.141858 0.045 Uiso 1 1 calc R U . . .
H9B H 0.875261 0.568727 0.149918 0.045 Uiso 1 1 calc R U . . .
H9C H 0.813648 0.666321 0.133353 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7671(8) 0.8679(6) 0.1198(5) 0.027(2) Uani 1 1 d . . . . .
C11 C 0.8043(8) 0.8933(7) 0.1591(6) 0.035(3) Uani 1 1 d . . . . .
C12 C 0.7349(7) 0.8908(7) 0.2177(6) 0.032(3) Uani 1 1 d . . . . .
C13 C 0.6591(7) 0.8570(7) 0.2195(5) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.6790(9) 0.8415(6) 0.1566(5) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.8240(11) 0.8651(8) 0.0504(6) 0.047(3) Uani 1 1 d . . . . .
H15A H 0.891996 0.826162 0.052839 0.070 Uiso 1 1 calc R U . . .
H15B H 0.831015 0.921979 0.021819 0.070 Uiso 1 1 calc R U . . .
H15C H 0.785474 0.845496 0.032037 0.070 Uiso 1 1 calc R U . . .
C16 C 0.8963(9) 0.9291(8) 0.1361(7) 0.045(3) Uani 1 1 d . . . . .
H16A H 0.936725 0.918000 0.094722 0.067 Uiso 1 1 calc R U . . .
H16B H 0.938370 0.902173 0.170156 0.067 Uiso 1 1 calc R U . . .
H16C H 0.873803 0.990303 0.128387 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7428(10) 0.9135(9) 0.2748(7) 0.054(4) Uani 1 1 d . . . . .
H17A H 0.678029 0.951575 0.288543 0.081 Uiso 1 1 calc R U . . .
H17B H 0.798243 0.941860 0.260358 0.081 Uiso 1 1 calc R U . . .
H17C H 0.757139 0.861824 0.312216 0.081 Uiso 1 1 calc R U . . .
C18 C 0.5627(9) 0.8473(10) 0.2713(7) 0.067(5) Uani 1 1 d . . . . .
H18A H 0.503240 0.886602 0.252539 0.101 Uiso 1 1 calc R U . . .
H18B H 0.565609 0.859868 0.309705 0.101 Uiso 1 1 calc R U . . .
H18C H 0.556726 0.789015 0.285267 0.101 Uiso 1 1 calc R U . . .
C19 C 0.6123(10) 0.8145(7) 0.1329(7) 0.048(3) Uani 1 1 d . . . . .
H19A H 0.654816 0.777250 0.106515 0.072 Uiso 1 1 calc R U . . .
H19B H 0.569941 0.864457 0.105502 0.072 Uiso 1 1 calc R U . . .
H19C H 0.568065 0.783866 0.171176 0.072 Uiso 1 1 calc R U . . .
I3 I 0.61887(5) 0.30866(4) 0.58191(3) 0.02730(17) Uani 1 1 d . . . . .
Fe3 Fe 0.80789(10) 0.24140(9) 0.58451(6) 0.0188(3) Uani 1 1 d . . . . .
N5 N 0.8370(6) 0.4074(5) 0.5629(4) 0.0203(17) Uani 1 1 d . . . . .
N6 N 0.8919(6) 0.3770(5) 0.4719(4) 0.0217(17) Uani 1 1 d . . . . .
C39 C 0.8508(6) 0.3445(6) 0.5385(5) 0.0198(19) Uani 1 1 d . . . . .
C40 C 0.8659(7) 0.4769(6) 0.5146(5) 0.022(2) Uani 1 1 d . . . . .
C41 C 0.9022(7) 0.4563(6) 0.4557(5) 0.0213(19) Uani 1 1 d . . . . .
C42 C 0.9367(7) 0.5134(7) 0.3969(5) 0.028(2) Uani 1 1 d . . . . .
H42 H 0.960880 0.499490 0.356813 0.034 Uiso 1 1 calc R U . . .
C43 C 0.9352(8) 0.5914(7) 0.3979(6) 0.035(3) Uani 1 1 d . . . . .
H43 H 0.959118 0.631967 0.358200 0.042 Uiso 1 1 calc R U . . .
C44 C 0.8987(8) 0.6105(7) 0.4568(6) 0.033(2) Uani 1 1 d . . . . .
H44 H 0.897159 0.664752 0.456396 0.039 Uiso 1 1 calc R U . . .
C45 C 0.8646(7) 0.5537(7) 0.5159(5) 0.027(2) Uani 1 1 d . . . . .
H45 H 0.841063 0.567447 0.555989 0.032 Uiso 1 1 calc R U . . .
C46 C 0.7958(8) 0.4009(7) 0.6325(5) 0.026(2) Uani 1 1 d . . . . .
H46A H 0.772580 0.348783 0.655879 0.039 Uiso 1 1 calc R U . . .
H46B H 0.738019 0.449916 0.635869 0.039 Uiso 1 1 calc R U . . .
H46C H 0.849208 0.399799 0.652591 0.039 Uiso 1 1 calc R U . . .
C47 C 0.9256(7) 0.3314(6) 0.4239(5) 0.023(2) Uani 1 1 d . . . . .
H47A H 1.000026 0.321656 0.408715 0.035 Uiso 1 1 calc R U . . .
H47B H 0.892108 0.365062 0.385863 0.035 Uiso 1 1 calc R U . . .
H47C H 0.907495 0.276892 0.444772 0.035 Uiso 1 1 calc R U . . .
C48 C 0.9137(7) 0.1634(7) 0.6481(5) 0.025(2) Uani 1 1 d . . . . .
C49 C 0.9462(7) 0.1516(6) 0.5836(5) 0.026(2) Uani 1 1 d . . . . .
C50 C 0.8755(7) 0.1140(6) 0.5776(5) 0.0199(19) Uani 1 1 d . . . . .
C51 C 0.7969(6) 0.1099(5) 0.6351(5) 0.0175(18) Uani 1 1 d . . . . .
C52 C 0.8187(7) 0.1398(6) 0.6797(5) 0.023(2) Uani 1 1 d . . . . .
C53 C 0.9739(12) 0.1940(9) 0.6743(7) 0.054(4) Uani 1 1 d . . . . .
H53A H 1.036582 0.150021 0.684045 0.080 Uiso 1 1 calc R U . . .
H53B H 0.932900 0.206619 0.714961 0.080 Uiso 1 1 calc R U . . .
H53C H 0.991707 0.245376 0.640975 0.080 Uiso 1 1 calc R U . . .
C54 C 1.0479(7) 0.1569(7) 0.5374(7) 0.041(3) Uani 1 1 d . . . . .
H54A H 1.046340 0.153304 0.494919 0.061 Uiso 1 1 calc R U . . .
H54B H 1.101893 0.109880 0.557152 0.061 Uiso 1 1 calc R U . . .
H54C H 1.061734 0.210783 0.529971 0.061 Uiso 1 1 calc R U . . .
C55 C 0.8807(10) 0.0848(8) 0.5216(6) 0.039(3) Uani 1 1 d . . . . .
H55A H 0.813074 0.104319 0.510022 0.059 Uiso 1 1 calc R U . . .
H55B H 0.902160 0.022747 0.535260 0.059 Uiso 1 1 calc R U . . .
H55C H 0.930256 0.108139 0.482908 0.059 Uiso 1 1 calc R U . . .
C56 C 0.7092(7) 0.0750(7) 0.6495(6) 0.031(2) Uani 1 1 d . . . . .
H56A H 0.724153 0.015918 0.678212 0.047 Uiso 1 1 calc R U . . .
H56B H 0.696285 0.077600 0.607908 0.047 Uiso 1 1 calc R U . . .
H56C H 0.648564 0.108133 0.672086 0.047 Uiso 1 1 calc R U . . .
C57 C 0.7561(10) 0.1435(7) 0.7445(5) 0.038(3) Uani 1 1 d . . . . .
H57A H 0.770929 0.087449 0.777737 0.057 Uiso 1 1 calc R U . . .
H57B H 0.683539 0.161105 0.742213 0.057 Uiso 1 1 calc R U . . .
H57C H 0.771986 0.184505 0.757116 0.057 Uiso 1 1 calc R U . . .
I2 I 0.56885(5) 0.72762(5) 0.00093(3) 0.03241(19) Uani 1 1 d . . . . .
Fe2 Fe 0.37536(11) 0.78445(9) 0.00177(7) 0.0225(3) Uani 1 1 d . . . . .
N3 N 0.3152(6) 0.6410(5) 0.1188(4) 0.0229(17) Uani 1 1 d . . . . .
N4 N 0.3565(5) 0.6149(5) 0.0259(3) 0.0150(15) Uani 1 1 d . . . . .
C20 C 0.3448(6) 0.6769(6) 0.0515(5) 0.0180(18) Uani 1 1 d . . . . .
C21 C 0.3097(7) 0.5589(6) 0.1352(5) 0.024(2) Uani 1 1 d . . . . .
C22 C 0.3373(7) 0.5406(5) 0.0756(5) 0.0193(19) Uani 1 1 d . . . . .
C23 C 0.3413(8) 0.4638(6) 0.0713(6) 0.030(2) Uani 1 1 d . . . . .
H23 H 0.358700 0.453579 0.030000 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3186(8) 0.4031(7) 0.1308(6) 0.035(3) Uani 1 1 d . . . . .
H24 H 0.321334 0.348684 0.130801 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2914(9) 0.4191(8) 0.1915(7) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.276009 0.375189 0.231398 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2863(8) 0.4974(8) 0.1952(6) 0.036(3) Uani 1 1 d . . . . .
H26 H 0.267781 0.508028 0.236356 0.044 Uiso 1 1 calc R U . . .
C27 C 0.2918(7) 0.6863(7) 0.1670(5) 0.029(2) Uani 1 1 d . . . . .
H27A H 0.217658 0.701343 0.183320 0.043 Uiso 1 1 calc R U . . .
H27B H 0.316410 0.737913 0.145408 0.043 Uiso 1 1 calc R U . . .
H27C H 0.325812 0.649631 0.204433 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3846(8) 0.6252(6) -0.0452(4) 0.022(2) Uani 1 1 d . . . . .
H28A H 0.323772 0.632739 -0.061277 0.032 Uiso 1 1 calc R U . . .
H28B H 0.436339 0.574678 -0.052539 0.032 Uiso 1 1 calc R U . . .
H28C H 0.412355 0.675018 -0.069290 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3733(9) 0.9083(7) -0.0759(6) 0.039(2) Uani 1 1 d . . . . .
C30 C 0.3357(8) 0.9179(7) -0.0104(6) 0.036(2) Uani 1 1 d . . . . .
C31 C 0.2487(8) 0.8858(7) 0.0181(6) 0.0295(19) Uani 1 1 d . . . . .
C32 C 0.2305(8) 0.8574(6) -0.0280(5) 0.0296(18) Uani 1 1 d . . . . .
C33 C 0.3054(9) 0.8736(7) -0.0863(6) 0.037(2) Uani 1 1 d . . . . .
C34 C 0.4643(9) 0.9359(8) -0.1270(7) 0.054(4) Uani 1 1 d . . . . .
H34A H 0.495524 0.897513 -0.153743 0.080 Uiso 1 1 calc R U . . .
H34B H 0.514830 0.934145 -0.104373 0.080 Uiso 1 1 calc R U . . .
H34C H 0.441473 0.993730 -0.156034 0.080 Uiso 1 1 calc R U . . .
C35 C 0.3866(10) 0.9561(9) 0.0157(8) 0.050(3) Uani 1 1 d . . . . .
H35A H 0.460991 0.935950 0.003289 0.076 Uiso 1 1 calc R U . . .
H35B H 0.365940 0.939536 0.064198 0.076 Uiso 1 1 calc R U . . .
H35C H 0.366355 1.017918 -0.003093 0.076 Uiso 1 1 calc R U . . .
C36 C 0.1738(8) 0.8950(8) 0.0806(6) 0.041(3) Uani 1 1 d . . . . .
H36A H 0.117076 0.945056 0.069434 0.061 Uiso 1 1 calc R U . . .
H36B H 0.208294 0.901644 0.109660 0.061 Uiso 1 1 calc R U . . .
H36C H 0.147237 0.844466 0.103505 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1393(9) 0.8251(8) -0.0182(7) 0.041(3) Uani 1 1 d . . . . .
H37A H 0.084956 0.872164 -0.037510 0.061 Uiso 1 1 calc R U . . .
H37B H 0.114165 0.800292 0.029399 0.061 Uiso 1 1 calc R U . . .
H37C H 0.159424 0.781884 -0.040042 0.061 Uiso 1 1 calc R U . . .
C38 C 0.3123(12) 0.8563(8) -0.1482(6) 0.055(4) Uani 1 1 d . . . . .
H38A H 0.384433 0.839521 -0.169000 0.083 Uiso 1 1 calc R U . . .
H38B H 0.277392 0.907557 -0.179095 0.083 Uiso 1 1 calc R U . . .
H38C H 0.279763 0.810459 -0.137165 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I4 Fe4 2.5396(17) . ?
Fe4 C58 1.915(10) . ?
Fe4 C67A 1.93(2) . ?
Fe4 C67 2.23(2) . ?
Fe4 C68 2.14(3) . ?
Fe4 C68A 2.01(3) . ?
Fe4 C69A 2.15(2) . ?
Fe4 C69 2.18(2) . ?
Fe4 C70A 2.156(19) . ?
Fe4 C70 2.22(2) . ?
Fe4 C71 2.29(2) . ?
Fe4 C71A 2.05(2) . ?
N7 C58 1.367(13) . ?
N7 C59 1.387(12) . ?
N7 C65 1.447(12) . ?
N8 C58 1.371(12) . ?
N8 C60 1.361(12) . ?
N8 C66 1.445(12) . ?
C59 C60 1.392(14) . ?
C59 C64 1.384(14) . ?
C60 C61 1.394(14) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.370(17) . ?
C63 H63 0.9500 . ?
C63 C64 1.380(15) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67A C68A 1.39(3) . ?
C67A C71A 1.42(3) . ?
C67A C72A 1.50(3) . ?
C67 C68 1.42(3) . ?
C67 C71 1.40(3) . ?
C67 C72 1.49(3) . ?
C68 C69 1.41(4) . ?
C68 C73 1.50(3) . ?
C68A C69A 1.39(4) . ?
C68A C73A 1.51(4) . ?
C69A C70A 1.43(3) . ?
C69A C74A 1.52(3) . ?
C69 C70 1.45(3) . ?
C69 C74 1.45(3) . ?
C70A C71A 1.41(3) . ?
C70A C75A 1.53(3) . ?
C70 C71 1.38(3) . ?
C70 C75 1.53(3) . ?
C71 C76 1.55(3) . ?
C71A C76A 1.48(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C74 H74D 0.9800 . ?
C74 H74E 0.9800 . ?
C74 H74F 0.9800 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C75 H75D 0.9800 . ?
C75 H75E 0.9800 . ?
C75 H75F 0.9800 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C76 H76D 0.9800 . ?
C76 H76E 0.9800 . ?
C76 H76F 0.9800 . ?
Fe5 I5 2.5727(13) . ?
Fe5 C77 1.935(10) . ?
Fe5 C86 2.082(10) . ?
Fe5 C87 2.132(8) . ?
Fe5 C88 2.132(9) . ?
Fe5 C89 2.160(9) . ?
Fe5 C90 2.180(9) . ?
N9 C77 1.360(12) . ?
N9 C78 1.357(13) . ?
N9 C84 1.460(12) . ?
N10 C77 1.354(12) . ?
N10 C79 1.386(12) . ?
N10 C85 1.452(12) . ?
C78 C79 1.386(14) . ?
C78 C83 1.389(13) . ?
C79 C80 1.402(13) . ?
C80 H80 0.9500 . ?
C80 C81 1.352(15) . ?
C81 H81 0.9500 . ?
C81 C82 1.401(17) . ?
C82 H82 0.9500 . ?
C82 C83 1.395(15) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.469(13) . ?
C86 C90 1.434(12) . ?
C86 C91 1.496(13) . ?
C87 C88 1.419(13) . ?
C87 C92 1.473(12) . ?
C88 C89 1.427(13) . ?
C88 C93 1.500(12) . ?
C89 C90 1.412(13) . ?
C89 C94 1.491(12) . ?
C90 C95 1.483(13) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
N1 C1 1.353(12) . ?
N1 C2 1.416(12) . ?
N1 C8 1.446(11) . ?
C1 Fe1 1.941(10) . ?
C1 N2 1.352(12) . ?
I1 Fe1 2.5796(15) . ?
Fe1 C10 2.173(10) . ?
Fe1 C11 2.155(12) . ?
Fe1 C12 2.174(11) . ?
Fe1 C13 2.093(10) . ?
Fe1 C14 2.105(11) . ?
C2 C3 1.391(13) . ?
C2 C7 1.378(13) . ?
N2 C3 1.408(13) . ?
N2 C9 1.443(12) . ?
C3 C4 1.369(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(14) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.413(15) . ?
C10 C14 1.387(15) . ?
C10 C15 1.522(14) . ?
C11 C12 1.372(16) . ?
C11 C16 1.504(15) . ?
C12 C13 1.380(15) . ?
C12 C17 1.517(15) . ?
C13 C14 1.459(15) . ?
C13 C18 1.508(14) . ?
C14 C19 1.483(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
I3 Fe3 2.5444(14) . ?
Fe3 C39 1.916(10) . ?
Fe3 C48 2.130(9) . ?
Fe3 C49 2.063(10) . ?
Fe3 C50 2.177(9) . ?
Fe3 C51 2.194(9) . ?
Fe3 C52 2.193(9) . ?
N5 C39 1.353(12) . ?
N5 C40 1.375(12) . ?
N5 C46 1.455(11) . ?
N6 C39 1.383(12) . ?
N6 C41 1.355(13) . ?
N6 C47 1.457(12) . ?
C40 C41 1.399(13) . ?
C40 C45 1.363(14) . ?
C41 C42 1.377(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.376(15) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.446(15) . ?
C48 C52 1.435(13) . ?
C48 C53 1.487(14) . ?
C49 C50 1.437(13) . ?
C49 C54 1.504(14) . ?
C50 C51 1.417(12) . ?
C50 C55 1.501(14) . ?
C51 C52 1.438(13) . ?
C51 C56 1.466(12) . ?
C52 C57 1.462(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
I2 Fe2 2.5774(16) . ?
Fe2 C20 1.914(9) . ?
Fe2 C29 2.202(12) . ?
Fe2 C30 2.159(11) . ?
Fe2 C31 2.122(10) . ?
Fe2 C32 2.165(11) . ?
Fe2 C33 2.246(12) . ?
N3 C20 1.375(12) . ?
N3 C21 1.379(13) . ?
N3 C27 1.475(12) . ?
N4 C20 1.367(12) . ?
N4 C22 1.400(11) . ?
N4 C28 1.464(11) . ?
C21 C22 1.397(14) . ?
C21 C26 1.389(14) . ?
C22 C23 1.380(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(18) . ?
C26 H26 0.9500 . ?
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 C30 1.451(16) . ?
C29 C33 1.414(17) . ?
C29 C34 1.518(16) . ?
C30 C31 1.402(15) . ?
C30 C35 1.484(16) . ?
C31 C32 1.424(15) . ?
C31 C36 1.501(15) . ?
C32 C33 1.405(16) . ?
C32 C37 1.508(15) . ?
C33 C38 1.495(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
C58 Fe4 I4 95.2(3) . . ?
C58 Fe4 C67A 107.7(7) . . ?
C58 Fe4 C67 98.9(6) . . ?
C58 Fe4 C68 108.9(8) . . ?
C58 Fe4 C68A 105.0(9) . . ?
C58 Fe4 C69A 131.6(6) . . ?
C58 Fe4 C69 145.0(6) . . ?
C58 Fe4 C70A 170.1(6) . . ?
C58 Fe4 C70 156.7(7) . . ?
C58 Fe4 C71 121.2(6) . . ?
C58 Fe4 C71A 142.3(8) . . ?
C67A Fe4 I4 147.2(6) . . ?
C67A Fe4 C68A 41.3(11) . . ?
C67A Fe4 C69A 68.0(9) . . ?
C67A Fe4 C70A 67.7(9) . . ?
C67A Fe4 C71A 41.7(9) . . ?
C67 Fe4 I4 160.5(5) . . ?
C67 Fe4 C71 36.0(7) . . ?
C68 Fe4 I4 145.9(7) . . ?
C68 Fe4 C67 38.0(10) . . ?
C68 Fe4 C69 38.1(9) . . ?
C68 Fe4 C70 63.2(10) . . ?
C68 Fe4 C71 62.1(10) . . ?
C68A Fe4 I4 152.2(7) . . ?
C68A Fe4 C69A 39.0(9) . . ?
C68A Fe4 C70A 65.7(10) . . ?
C68A Fe4 C71A 67.7(11) . . ?
C69A Fe4 I4 113.3(6) . . ?
C69A Fe4 C70A 38.9(7) . . ?
C69 Fe4 I4 111.0(6) . . ?
C69 Fe4 C67 62.6(8) . . ?
C69 Fe4 C70 38.4(8) . . ?
C69 Fe4 C71 61.9(8) . . ?
C70A Fe4 I4 92.7(6) . . ?
C70 Fe4 I4 102.2(6) . . ?
C70 Fe4 C67 60.8(8) . . ?
C70 Fe4 C71 35.5(8) . . ?
C71 Fe4 I4 124.6(5) . . ?
C71A Fe4 I4 106.9(6) . . ?
C71A Fe4 C69A 66.3(9) . . ?
C71A Fe4 C70A 39.0(8) . . ?
C58 N7 C59 110.5(8) . . ?
C58 N7 C65 125.1(8) . . ?
C59 N7 C65 124.3(8) . . ?
C58 N8 C66 123.2(8) . . ?
C60 N8 C58 113.3(8) . . ?
C60 N8 C66 123.5(8) . . ?
N7 C58 Fe4 125.6(7) . . ?
N7 C58 N8 103.9(8) . . ?
N8 C58 Fe4 129.9(7) . . ?
N7 C59 C60 107.4(8) . . ?
C64 C59 N7 132.1(10) . . ?
C64 C59 C60 120.4(9) . . ?
N8 C60 C59 104.9(8) . . ?
N8 C60 C61 133.7(10) . . ?
C59 C60 C61 121.5(10) . . ?
C60 C61 H61 121.5 . . ?
C62 C61 C60 117.1(11) . . ?
C62 C61 H61 121.5 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.3(10) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 119.0 . . ?
C62 C63 C64 122.1(11) . . ?
C64 C63 H63 119.0 . . ?
C59 C64 H64 121.2 . . ?
C63 C64 C59 117.7(11) . . ?
C63 C64 H64 121.2 . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N8 C66 H66A 109.5 . . ?
N8 C66 H66B 109.5 . . ?
N8 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68A C67A Fe4 72.5(18) . . ?
C68A C67A C71A 107(2) . . ?
C68A C67A C72A 128(2) . . ?
C71A C67A Fe4 73.8(14) . . ?
C71A C67A C72A 124(2) . . ?
C72A C67A Fe4 126.1(15) . . ?
C68 C67 Fe4 67.3(16) . . ?
C68 C67 C72 129(2) . . ?
C71 C67 Fe4 74.4(14) . . ?
C71 C67 C68 108(2) . . ?
C71 C67 C72 122.7(19) . . ?
C72 C67 Fe4 128.5(15) . . ?
C67 C68 Fe4 74.7(14) . . ?
C67 C68 C73 122(2) . . ?
C69 C68 Fe4 72.7(16) . . ?
C69 C68 C67 108(2) . . ?
C69 C68 C73 127(2) . . ?
C73 C68 Fe4 132(2) . . ?
C67A C68A Fe4 66.2(15) . . ?
C67A C68A C69A 111(2) . . ?
C67A C68A C73A 125(2) . . ?
C69A C68A Fe4 76.1(18) . . ?
C69A C68A C73A 124(2) . . ?
C73A C68A Fe4 127(2) . . ?
C68A C69A Fe4 64.9(14) . . ?
C68A C69A C70A 106(2) . . ?
C68A C69A C74A 127(2) . . ?
C70A C69A Fe4 70.7(11) . . ?
C70A C69A C74A 127.1(19) . . ?
C74A C69A Fe4 126.0(16) . . ?
C68 C69 Fe4 69.2(14) . . ?
C68 C69 C70 106(2) . . ?
C68 C69 C74 130(2) . . ?
C70 C69 Fe4 72.2(12) . . ?
C74 C69 Fe4 123.4(16) . . ?
C74 C69 C70 125(2) . . ?
C69A C70A Fe4 70.4(11) . . ?
C69A C70A C75A 123.2(19) . . ?
C71A C70A Fe4 66.4(11) . . ?
C71A C70A C69A 108.2(18) . . ?
C71A C70A C75A 128.6(18) . . ?
C75A C70A Fe4 129.9(15) . . ?
C69 C70 Fe4 69.4(12) . . ?
C69 C70 C75 124(2) . . ?
C71 C70 Fe4 75.3(13) . . ?
C71 C70 C69 109.1(18) . . ?
C71 C70 C75 126(2) . . ?
C75 C70 Fe4 126.6(15) . . ?
C67 C71 Fe4 69.6(14) . . ?
C67 C71 C76 127.9(19) . . ?
C70 C71 Fe4 69.2(13) . . ?
C70 C71 C67 108.4(19) . . ?
C70 C71 C76 123.6(19) . . ?
C76 C71 Fe4 124.5(14) . . ?
C67A C71A Fe4 64.5(13) . . ?
C67A C71A C76A 131(2) . . ?
C70A C71A Fe4 74.7(13) . . ?
C70A C71A C67A 107.8(18) . . ?
C70A C71A C76A 121(2) . . ?
C76A C71A Fe4 125.6(15) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C67A C72A H72D 109.5 . . ?
C67A C72A H72E 109.5 . . ?
C67A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C68A C73A H73D 109.5 . . ?
C68A C73A H73E 109.5 . . ?
C68A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C69A C74A H74A 109.5 . . ?
C69A C74A H74B 109.5 . . ?
C69A C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C69 C74 H74D 109.5 . . ?
C69 C74 H74E 109.5 . . ?
C69 C74 H74F 109.5 . . ?
H74D C74 H74E 109.5 . . ?
H74D C74 H74F 109.5 . . ?
H74E C74 H74F 109.5 . . ?
C70A C75A H75A 109.5 . . ?
C70A C75A H75B 109.5 . . ?
C70A C75A H75C 109.5 . . ?
H75A C75A H75B 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C70 C75 H75D 109.5 . . ?
C70 C75 H75E 109.5 . . ?
C70 C75 H75F 109.5 . . ?
H75D C75 H75E 109.5 . . ?
H75D C75 H75F 109.5 . . ?
H75E C75 H75F 109.5 . . ?
C71A C76A H76A 109.5 . . ?
C71A C76A H76B 109.5 . . ?
C71A C76A H76C 109.5 . . ?
H76A C76A H76B 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C71 C76 H76D 109.5 . . ?
C71 C76 H76E 109.5 . . ?
C71 C76 H76F 109.5 . . ?
H76D C76 H76E 109.5 . . ?
H76D C76 H76F 109.5 . . ?
H76E C76 H76F 109.5 . . ?
C77 Fe5 I5 94.6(2) . . ?
C77 Fe5 C86 100.8(3) . . ?
C77 Fe5 C87 112.0(4) . . ?
C77 Fe5 C88 147.6(4) . . ?
C77 Fe5 C89 162.2(4) . . ?
C77 Fe5 C90 124.3(4) . . ?
C86 Fe5 I5 162.9(2) . . ?
C86 Fe5 C87 40.8(4) . . ?
C86 Fe5 C88 66.4(4) . . ?
C86 Fe5 C89 65.2(3) . . ?
C86 Fe5 C90 39.2(3) . . ?
C87 Fe5 I5 137.7(3) . . ?
C87 Fe5 C88 38.9(3) . . ?
C87 Fe5 C89 65.2(3) . . ?
C87 Fe5 C90 66.2(3) . . ?
C88 Fe5 I5 103.7(3) . . ?
C88 Fe5 C89 38.8(3) . . ?
C88 Fe5 C90 65.1(4) . . ?
C89 Fe5 I5 98.2(2) . . ?
C89 Fe5 C90 38.0(3) . . ?
C90 Fe5 I5 124.6(2) . . ?
C77 N9 C84 123.3(8) . . ?
C78 N9 C77 111.6(8) . . ?
C78 N9 C84 125.0(8) . . ?
C77 N10 C79 110.4(8) . . ?
C77 N10 C85 126.4(8) . . ?
C79 N10 C85 123.2(8) . . ?
N9 C77 Fe5 126.1(7) . . ?
N10 C77 Fe5 128.4(7) . . ?
N10 C77 N9 105.3(8) . . ?
N9 C78 C79 106.4(8) . . ?
N9 C78 C83 131.9(10) . . ?
C79 C78 C83 121.7(10) . . ?
N10 C79 C80 132.3(9) . . ?
C78 C79 N10 106.2(8) . . ?
C78 C79 C80 121.5(10) . . ?
C79 C80 H80 121.6 . . ?
C81 C80 C79 116.8(10) . . ?
C81 C80 H80 121.6 . . ?
C80 C81 H81 118.8 . . ?
C80 C81 C82 122.5(10) . . ?
C82 C81 H81 118.8 . . ?
C81 C82 H82 119.4 . . ?
C83 C82 C81 121.1(10) . . ?
C83 C82 H82 119.4 . . ?
C78 C83 C82 116.3(10) . . ?
C78 C83 H83 121.8 . . ?
C82 C83 H83 121.8 . . ?
N9 C84 H84A 109.5 . . ?
N9 C84 H84B 109.5 . . ?
N9 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N10 C85 H85A 109.5 . . ?
N10 C85 H85B 109.5 . . ?
N10 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 Fe5 71.4(5) . . ?
C87 C86 C91 123.8(8) . . ?
C90 C86 Fe5 74.1(5) . . ?
C90 C86 C87 108.5(8) . . ?
C90 C86 C91 127.2(9) . . ?
C91 C86 Fe5 127.2(7) . . ?
C86 C87 Fe5 67.8(5) . . ?
C86 C87 C92 125.0(9) . . ?
C88 C87 Fe5 70.6(5) . . ?
C88 C87 C86 106.1(7) . . ?
C88 C87 C92 128.8(9) . . ?
C92 C87 Fe5 128.9(7) . . ?
C87 C88 Fe5 70.5(5) . . ?
C87 C88 C89 108.6(8) . . ?
C87 C88 C93 126.4(9) . . ?
C89 C88 Fe5 71.6(5) . . ?
C89 C88 C93 124.9(8) . . ?
C93 C88 Fe5 125.9(7) . . ?
C88 C89 Fe5 69.5(5) . . ?
C88 C89 C94 124.7(8) . . ?
C90 C89 Fe5 71.8(5) . . ?
C90 C89 C88 109.6(8) . . ?
C90 C89 C94 125.5(9) . . ?
C94 C89 Fe5 128.5(7) . . ?
C86 C90 Fe5 66.7(5) . . ?
C86 C90 C95 125.9(9) . . ?
C89 C90 Fe5 70.2(5) . . ?
C89 C90 C86 106.9(8) . . ?
C89 C90 C95 127.2(8) . . ?
C95 C90 Fe5 128.3(7) . . ?
C86 C91 H91A 109.5 . . ?
C86 C91 H91B 109.5 . . ?
C86 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C87 C92 H92A 109.5 . . ?
C87 C92 H92B 109.5 . . ?
C87 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
C88 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C90 C95 H95A 109.5 . . ?
C90 C95 H95B 109.5 . . ?
C90 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C1 N1 C2 110.7(8) . . ?
C1 N1 C8 126.1(8) . . ?
C2 N1 C8 123.0(8) . . ?
N1 C1 Fe1 129.4(7) . . ?
N2 C1 N1 105.9(8) . . ?
N2 C1 Fe1 124.6(7) . . ?
C1 Fe1 I1 94.6(3) . . ?
C1 Fe1 C10 135.7(4) . . ?
C1 Fe1 C11 168.7(4) . . ?
C1 Fe1 C12 135.6(4) . . ?
C1 Fe1 C13 105.6(4) . . ?
C1 Fe1 C14 105.1(4) . . ?
C10 Fe1 I1 110.6(3) . . ?
C10 Fe1 C12 62.6(4) . . ?
C11 Fe1 I1 96.7(3) . . ?
C11 Fe1 C10 38.1(4) . . ?
C11 Fe1 C12 37.0(4) . . ?
C12 Fe1 I1 117.4(3) . . ?
C13 Fe1 I1 155.1(3) . . ?
C13 Fe1 C10 64.1(4) . . ?
C13 Fe1 C11 63.5(4) . . ?
C13 Fe1 C12 37.7(4) . . ?
C13 Fe1 C14 40.7(4) . . ?
C14 Fe1 I1 146.4(3) . . ?
C14 Fe1 C10 37.8(4) . . ?
C14 Fe1 C11 64.7(4) . . ?
C14 Fe1 C12 65.0(4) . . ?
C3 C2 N1 106.3(8) . . ?
C7 C2 N1 131.0(8) . . ?
C7 C2 C3 122.7(9) . . ?
C1 N2 C3 111.8(8) . . ?
C1 N2 C9 125.4(9) . . ?
C3 N2 C9 122.8(8) . . ?
C2 C3 N2 105.3(9) . . ?
C4 C3 C2 121.9(9) . . ?
C4 C3 N2 132.7(9) . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 116.6(9) . . ?
C5 C4 H4 121.7 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(9) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(10) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 115.4(9) . . ?
C2 C7 H7 122.3 . . ?
C6 C7 H7 122.3 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Fe1 70.3(6) . . ?
C11 C10 C15 122.6(10) . . ?
C14 C10 Fe1 68.5(6) . . ?
C14 C10 C11 109.0(9) . . ?
C14 C10 C15 128.3(10) . . ?
C15 C10 Fe1 123.7(8) . . ?
C10 C11 Fe1 71.6(6) . . ?
C10 C11 C16 125.1(11) . . ?
C12 C11 Fe1 72.3(7) . . ?
C12 C11 C10 108.3(9) . . ?
C12 C11 C16 126.0(11) . . ?
C16 C11 Fe1 128.7(9) . . ?
C11 C12 Fe1 70.7(6) . . ?
C11 C12 C13 108.7(9) . . ?
C11 C12 C17 126.7(11) . . ?
C13 C12 Fe1 67.9(6) . . ?
C13 C12 C17 124.3(11) . . ?
C17 C12 Fe1 123.1(8) . . ?
C12 C13 Fe1 74.4(6) . . ?
C12 C13 C14 108.2(9) . . ?
C12 C13 C18 128.3(12) . . ?
C14 C13 Fe1 70.1(6) . . ?
C14 C13 C18 123.0(12) . . ?
C18 C13 Fe1 127.4(8) . . ?
C10 C14 Fe1 73.7(6) . . ?
C10 C14 C13 105.4(8) . . ?
C10 C14 C19 126.7(11) . . ?
C13 C14 Fe1 69.2(6) . . ?
C13 C14 C19 127.5(11) . . ?
C19 C14 Fe1 127.6(7) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C39 Fe3 I3 95.8(3) . . ?
C39 Fe3 C48 105.3(4) . . ?
C39 Fe3 C49 101.7(4) . . ?
C39 Fe3 C50 131.8(4) . . ?
C39 Fe3 C51 166.8(3) . . ?
C39 Fe3 C52 137.1(4) . . ?
C48 Fe3 I3 143.9(3) . . ?
C48 Fe3 C50 65.5(4) . . ?
C48 Fe3 C51 64.2(4) . . ?
C48 Fe3 C52 38.7(4) . . ?
C49 Fe3 I3 159.0(3) . . ?
C49 Fe3 C48 40.3(4) . . ?
C49 Fe3 C50 39.5(4) . . ?
C49 Fe3 C51 65.1(3) . . ?
C49 Fe3 C52 66.5(4) . . ?
C50 Fe3 I3 119.5(3) . . ?
C50 Fe3 C51 37.8(3) . . ?
C50 Fe3 C52 64.8(3) . . ?
C51 Fe3 I3 97.3(2) . . ?
C52 Fe3 I3 107.6(3) . . ?
C52 Fe3 C51 38.3(3) . . ?
C39 N5 C40 112.1(8) . . ?
C39 N5 C46 123.2(8) . . ?
C40 N5 C46 124.7(8) . . ?
C39 N6 C47 125.1(8) . . ?
C41 N6 C39 112.5(8) . . ?
C41 N6 C47 122.4(8) . . ?
N5 C39 Fe3 127.1(7) . . ?
N5 C39 N6 103.5(8) . . ?
N6 C39 Fe3 129.1(7) . . ?
N5 C40 C41 106.2(8) . . ?
C45 C40 N5 132.6(9) . . ?
C45 C40 C41 121.2(9) . . ?
N6 C41 C40 105.7(8) . . ?
N6 C41 C42 133.2(9) . . ?
C42 C41 C40 121.0(10) . . ?
C41 C42 H42 121.0 . . ?
C41 C42 C43 118.0(10) . . ?
C43 C42 H42 121.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(10) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 118.8 . . ?
C45 C44 C43 122.5(11) . . ?
C45 C44 H44 118.8 . . ?
C40 C45 C44 117.3(10) . . ?
C40 C45 H45 121.3 . . ?
C44 C45 H45 121.3 . . ?
N5 C46 H46A 109.5 . . ?
N5 C46 H46B 109.5 . . ?
N5 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N6 C47 H47A 109.5 . . ?
N6 C47 H47B 109.5 . . ?
N6 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 Fe3 67.4(5) . . ?
C49 C48 C53 123.0(10) . . ?
C52 C48 Fe3 73.0(5) . . ?
C52 C48 C49 108.3(8) . . ?
C52 C48 C53 128.6(10) . . ?
C53 C48 Fe3 125.8(8) . . ?
C48 C49 Fe3 72.3(6) . . ?
C48 C49 C54 126.7(9) . . ?
C50 C49 Fe3 74.5(5) . . ?
C50 C49 C48 107.9(8) . . ?
C50 C49 C54 123.9(10) . . ?
C54 C49 Fe3 130.1(7) . . ?
C49 C50 Fe3 66.0(5) . . ?
C49 C50 C55 127.8(9) . . ?
C51 C50 Fe3 71.7(5) . . ?
C51 C50 C49 107.1(9) . . ?
C51 C50 C55 125.2(9) . . ?
C55 C50 Fe3 126.8(7) . . ?
C50 C51 Fe3 70.4(5) . . ?
C50 C51 C52 110.2(8) . . ?
C50 C51 C56 125.2(9) . . ?
C52 C51 Fe3 70.8(5) . . ?
C52 C51 C56 124.5(9) . . ?
C56 C51 Fe3 128.5(7) . . ?
C48 C52 Fe3 68.3(5) . . ?
C48 C52 C51 106.3(8) . . ?
C48 C52 C57 127.7(10) . . ?
C51 C52 Fe3 70.9(5) . . ?
C51 C52 C57 126.0(9) . . ?
C57 C52 Fe3 126.4(7) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C20 Fe2 I2 94.7(3) . . ?
C20 Fe2 C29 159.3(4) . . ?
C20 Fe2 C30 147.1(4) . . ?
C20 Fe2 C31 111.5(4) . . ?
C20 Fe2 C32 100.2(4) . . ?
C20 Fe2 C33 122.2(4) . . ?
C29 Fe2 I2 100.1(3) . . ?
C29 Fe2 C33 37.1(4) . . ?
C30 Fe2 I2 107.4(3) . . ?
C30 Fe2 C29 38.9(4) . . ?
C30 Fe2 C32 64.2(4) . . ?
C30 Fe2 C33 63.3(4) . . ?
C31 Fe2 I2 141.8(3) . . ?
C31 Fe2 C29 64.0(4) . . ?
C31 Fe2 C30 38.2(4) . . ?
C31 Fe2 C32 38.8(4) . . ?
C31 Fe2 C33 63.2(4) . . ?
C32 Fe2 I2 162.0(3) . . ?
C32 Fe2 C29 63.1(4) . . ?
C32 Fe2 C33 37.1(4) . . ?
C33 Fe2 I2 125.2(3) . . ?
C20 N3 C21 112.0(8) . . ?
C20 N3 C27 123.3(8) . . ?
C21 N3 C27 124.7(8) . . ?
C20 N4 C22 111.8(7) . . ?
C20 N4 C28 124.0(7) . . ?
C22 N4 C28 124.1(8) . . ?
N3 C20 Fe2 130.2(7) . . ?
N4 C20 Fe2 125.4(7) . . ?
N4 C20 N3 104.2(8) . . ?
N3 C21 C22 106.5(8) . . ?
N3 C21 C26 133.2(10) . . ?
C26 C21 C22 120.2(10) . . ?
C21 C22 N4 105.5(8) . . ?
C23 C22 N4 130.5(9) . . ?
C23 C22 C21 124.1(9) . . ?
C22 C23 H23 122.3 . . ?
C24 C23 C22 115.4(11) . . ?
C24 C23 H23 122.3 . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.0(11) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.0(11) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 116.3(12) . . ?
C21 C26 H26 121.9 . . ?
C25 C26 H26 121.9 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Fe2 69.0(7) . . ?
C30 C29 C34 127.0(12) . . ?
C33 C29 Fe2 73.2(7) . . ?
C33 C29 C30 107.7(10) . . ?
C33 C29 C34 125.1(12) . . ?
C34 C29 Fe2 126.6(8) . . ?
C29 C30 Fe2 72.2(6) . . ?
C29 C30 C35 122.2(11) . . ?
C31 C30 Fe2 69.5(6) . . ?
C31 C30 C29 107.0(10) . . ?
C31 C30 C35 130.9(11) . . ?
C35 C30 Fe2 123.8(9) . . ?
C30 C31 Fe2 72.3(6) . . ?
C30 C31 C32 108.8(10) . . ?
C30 C31 C36 126.3(10) . . ?
C32 C31 Fe2 72.3(6) . . ?
C32 C31 C36 123.9(10) . . ?
C36 C31 Fe2 130.7(8) . . ?
C31 C32 Fe2 69.0(6) . . ?
C31 C32 C37 125.1(10) . . ?
C33 C32 Fe2 74.6(7) . . ?
C33 C32 C31 108.2(10) . . ?
C33 C32 C37 126.4(11) . . ?
C37 C32 Fe2 127.4(8) . . ?
C29 C33 Fe2 69.7(7) . . ?
C29 C33 C38 126.0(12) . . ?
C32 C33 Fe2 68.3(6) . . ?
C32 C33 C29 108.2(10) . . ?
C32 C33 C38 125.8(12) . . ?
C38 C33 Fe2 127.2(8) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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
Fe4 C67A C68A C69A -64(2) . . . . ?
Fe4 C67A C68A C73A 120(3) . . . . ?
Fe4 C67A C71A C70A 62.6(16) . . . . ?
Fe4 C67A C71A C76A -116(2) . . . . ?
Fe4 C67 C68 C69 -66(2) . . . . ?
Fe4 C67 C68 C73 130(3) . . . . ?
Fe4 C67 C71 C70 58.5(16) . . . . ?
Fe4 C67 C71 C76 -118(2) . . . . ?
Fe4 C68 C69 C70 -63.3(16) . . . . ?
Fe4 C68 C69 C74 117(3) . . . . ?
Fe4 C68A C69A C70A -59.0(17) . . . . ?
Fe4 C68A C69A C74A 117(2) . . . . ?
Fe4 C69A C70A C71A -55.6(15) . . . . ?
Fe4 C69A C70A C75A 125(2) . . . . ?
Fe4 C69 C70 C71 -65.3(16) . . . . ?
Fe4 C69 C70 C75 121(2) . . . . ?
Fe4 C70A C71A C67A -56.2(15) . . . . ?
Fe4 C70A C71A C76A 123(2) . . . . ?
Fe4 C70 C71 C67 -58.7(16) . . . . ?
Fe4 C70 C71 C76 118(2) . . . . ?
N7 C59 C60 N8 -0.2(10) . . . . ?
N7 C59 C60 C61 179.4(8) . . . . ?
N7 C59 C64 C63 -178.9(10) . . . . ?
N8 C60 C61 C62 178.4(9) . . . . ?
C58 N7 C59 C60 0.3(11) . . . . ?
C58 N7 C59 C64 179.4(10) . . . . ?
C58 N8 C60 C59 0.1(10) . . . . ?
C58 N8 C60 C61 -179.4(10) . . . . ?
C59 N7 C58 Fe4 -172.7(7) . . . . ?
C59 N7 C58 N8 -0.2(10) . . . . ?
C59 C60 C61 C62 -1.1(14) . . . . ?
C60 N8 C58 Fe4 172.1(7) . . . . ?
C60 N8 C58 N7 0.1(10) . . . . ?
C60 C59 C64 C63 0.1(14) . . . . ?
C60 C61 C62 C63 1.8(15) . . . . ?
C61 C62 C63 C64 -1.6(16) . . . . ?
C62 C63 C64 C59 0.6(15) . . . . ?
C64 C59 C60 N8 -179.4(8) . . . . ?
C64 C59 C60 C61 0.1(14) . . . . ?
C65 N7 C58 Fe4 10.5(14) . . . . ?
C65 N7 C58 N8 -177.0(9) . . . . ?
C65 N7 C59 C60 177.1(9) . . . . ?
C65 N7 C59 C64 -3.8(17) . . . . ?
C66 N8 C58 Fe4 -8.1(14) . . . . ?
C66 N8 C58 N7 179.8(8) . . . . ?
C66 N8 C60 C59 -179.7(8) . . . . ?
C66 N8 C60 C61 0.8(16) . . . . ?
C67A C68A C69A Fe4 58(2) . . . . ?
C67A C68A C69A C70A -1(3) . . . . ?
C67A C68A C69A C74A 175(2) . . . . ?
C67 C68 C69 Fe4 66.9(19) . . . . ?
C67 C68 C69 C70 4(3) . . . . ?
C67 C68 C69 C74 -176(2) . . . . ?
C68 C67 C71 Fe4 -59.1(19) . . . . ?
C68 C67 C71 C70 -1(3) . . . . ?
C68 C67 C71 C76 -178(2) . . . . ?
C68 C69 C70 Fe4 61.4(18) . . . . ?
C68 C69 C70 C71 -4(3) . . . . ?
C68 C69 C70 C75 -178(2) . . . . ?
C68A C67A C71A Fe4 -65.3(19) . . . . ?
C68A C67A C71A C70A -3(3) . . . . ?
C68A C67A C71A C76A 179(2) . . . . ?
C68A C69A C70A Fe4 55.3(18) . . . . ?
C68A C69A C70A C71A 0(3) . . . . ?
C68A C69A C70A C75A -179(2) . . . . ?
C69A C70A C71A Fe4 58.1(15) . . . . ?
C69A C70A C71A C67A 2(3) . . . . ?
C69A C70A C71A C76A -179(2) . . . . ?
C69 C70 C71 Fe4 61.6(16) . . . . ?
C69 C70 C71 C67 3(3) . . . . ?
C69 C70 C71 C76 180.0(19) . . . . ?
C71 C67 C68 Fe4 63.6(17) . . . . ?
C71 C67 C68 C69 -2(3) . . . . ?
C71 C67 C68 C73 -167(2) . . . . ?
C71A C67A C68A Fe4 66.2(16) . . . . ?
C71A C67A C68A C69A 3(3) . . . . ?
C71A C67A C68A C73A -174(3) . . . . ?
C72 C67 C68 Fe4 -122(2) . . . . ?
C72 C67 C68 C69 173(2) . . . . ?
C72 C67 C68 C73 8(4) . . . . ?
C72 C67 C71 Fe4 126(2) . . . . ?
C72 C67 C71 C70 -175(2) . . . . ?
C72 C67 C71 C76 8(4) . . . . ?
C72A C67A C68A Fe4 -123(2) . . . . ?
C72A C67A C68A C69A 174(2) . . . . ?
C72A C67A C68A C73A -3(5) . . . . ?
C72A C67A C71A Fe4 123(2) . . . . ?
C72A C67A C71A C70A -174(2) . . . . ?
C72A C67A C71A C76A 7(4) . . . . ?
C73 C68 C69 Fe4 -130(3) . . . . ?
C73 C68 C69 C70 167(3) . . . . ?
C73 C68 C69 C74 -13(5) . . . . ?
C73A C68A C69A Fe4 -126(3) . . . . ?
C73A C68A C69A C70A 175(3) . . . . ?
C73A C68A C69A C74A -8(4) . . . . ?
C74A C69A C70A Fe4 -121(2) . . . . ?
C74A C69A C70A C71A -177(2) . . . . ?
C74A C69A C70A C75A 4(3) . . . . ?
C74 C69 C70 Fe4 -119(2) . . . . ?
C74 C69 C70 C71 176(2) . . . . ?
C74 C69 C70 C75 2(4) . . . . ?
C75A C70A C71A Fe4 -123(2) . . . . ?
C75A C70A C71A C67A -179(2) . . . . ?
C75A C70A C71A C76A -1(3) . . . . ?
C75 C70 C71 Fe4 -125(2) . . . . ?
C75 C70 C71 C67 176(2) . . . . ?
C75 C70 C71 C76 -6(4) . . . . ?
Fe5 C86 C87 C88 -60.5(6) . . . . ?
Fe5 C86 C87 C92 122.8(9) . . . . ?
Fe5 C86 C90 C89 59.0(6) . . . . ?
Fe5 C86 C90 C95 -121.4(9) . . . . ?
Fe5 C87 C88 C89 -61.8(6) . . . . ?
Fe5 C87 C88 C93 120.8(10) . . . . ?
Fe5 C88 C89 C90 -60.8(7) . . . . ?
Fe5 C88 C89 C94 123.4(9) . . . . ?
Fe5 C89 C90 C86 -56.8(6) . . . . ?
Fe5 C89 C90 C95 123.7(10) . . . . ?
N9 C78 C79 N10 1.1(10) . . . . ?
N9 C78 C79 C80 -178.9(9) . . . . ?
N9 C78 C83 C82 179.6(10) . . . . ?
N10 C79 C80 C81 179.7(10) . . . . ?
C77 N9 C78 C79 -2.2(10) . . . . ?
C77 N9 C78 C83 179.0(10) . . . . ?
C77 N10 C79 C78 0.3(10) . . . . ?
C77 N10 C79 C80 -179.7(10) . . . . ?
C78 N9 C77 Fe5 -173.1(6) . . . . ?
C78 N9 C77 N10 2.4(10) . . . . ?
C78 C79 C80 C81 -0.3(15) . . . . ?
C79 N10 C77 Fe5 173.7(7) . . . . ?
C79 N10 C77 N9 -1.6(10) . . . . ?
C79 C78 C83 C82 1.0(14) . . . . ?
C79 C80 C81 C82 -0.5(15) . . . . ?
C80 C81 C82 C83 1.6(16) . . . . ?
C81 C82 C83 C78 -1.8(14) . . . . ?
C83 C78 C79 N10 -180.0(8) . . . . ?
C83 C78 C79 C80 0.0(15) . . . . ?
C84 N9 C77 Fe5 3.4(12) . . . . ?
C84 N9 C77 N10 178.8(8) . . . . ?
C84 N9 C78 C79 -178.6(8) . . . . ?
C84 N9 C78 C83 2.7(16) . . . . ?
C85 N10 C77 Fe5 -5.6(13) . . . . ?
C85 N10 C77 N9 179.1(8) . . . . ?
C85 N10 C79 C78 179.6(8) . . . . ?
C85 N10 C79 C80 -0.4(16) . . . . ?
C86 C87 C88 Fe5 58.7(6) . . . . ?
C86 C87 C88 C89 -3.1(10) . . . . ?
C86 C87 C88 C93 179.5(9) . . . . ?
C87 C86 C90 Fe5 -63.6(6) . . . . ?
C87 C86 C90 C89 -4.6(10) . . . . ?
C87 C86 C90 C95 175.0(9) . . . . ?
C87 C88 C89 Fe5 61.1(6) . . . . ?
C87 C88 C89 C90 0.3(11) . . . . ?
C87 C88 C89 C94 -175.5(9) . . . . ?
C88 C89 C90 Fe5 59.5(6) . . . . ?
C88 C89 C90 C86 2.7(11) . . . . ?
C88 C89 C90 C95 -176.9(9) . . . . ?
C90 C86 C87 Fe5 65.3(7) . . . . ?
C90 C86 C87 C88 4.8(10) . . . . ?
C90 C86 C87 C92 -171.9(9) . . . . ?
C91 C86 C87 Fe5 -122.8(9) . . . . ?
C91 C86 C87 C88 176.6(9) . . . . ?
C91 C86 C87 C92 0.0(15) . . . . ?
C91 C86 C90 Fe5 124.9(10) . . . . ?
C91 C86 C90 C89 -176.1(9) . . . . ?
C91 C86 C90 C95 3.4(16) . . . . ?
C92 C87 C88 Fe5 -124.8(10) . . . . ?
C92 C87 C88 C89 173.4(9) . . . . ?
C92 C87 C88 C93 -4.0(16) . . . . ?
C93 C88 C89 Fe5 -121.4(9) . . . . ?
C93 C88 C89 C90 177.8(9) . . . . ?
C93 C88 C89 C94 2.0(15) . . . . ?
C94 C89 C90 Fe5 -124.8(9) . . . . ?
C94 C89 C90 C86 178.4(9) . . . . ?
C94 C89 C90 C95 -1.1(16) . . . . ?
N1 C1 N2 C3 -1.9(10) . . . . ?
N1 C1 N2 C9 176.2(8) . . . . ?
N1 C2 C3 N2 1.2(9) . . . . ?
N1 C2 C3 C4 -179.8(8) . . . . ?
N1 C2 C7 C6 179.0(9) . . . . ?
C1 N1 C2 C3 -2.5(10) . . . . ?
C1 N1 C2 C7 178.8(9) . . . . ?
C1 N2 C3 C2 0.4(10) . . . . ?
C1 N2 C3 C4 -178.4(9) . . . . ?
Fe1 C1 N2 C3 174.2(6) . . . . ?
Fe1 C1 N2 C9 -7.6(13) . . . . ?
Fe1 C10 C11 C12 -63.4(8) . . . . ?
Fe1 C10 C11 C16 124.8(12) . . . . ?
Fe1 C10 C14 C13 62.4(7) . . . . ?
Fe1 C10 C14 C19 -125.1(12) . . . . ?
Fe1 C11 C12 C13 -57.4(8) . . . . ?
Fe1 C11 C12 C17 117.5(12) . . . . ?
Fe1 C12 C13 C14 -62.4(7) . . . . ?
Fe1 C12 C13 C18 125.6(12) . . . . ?
Fe1 C13 C14 C10 -65.5(7) . . . . ?
Fe1 C13 C14 C19 122.1(11) . . . . ?
C2 N1 C1 Fe1 -173.2(7) . . . . ?
C2 N1 C1 N2 2.7(10) . . . . ?
C2 C3 C4 C5 1.1(13) . . . . ?
N2 C3 C4 C5 179.7(9) . . . . ?
C3 C2 C7 C6 0.4(13) . . . . ?
C3 C4 C5 C6 -0.8(14) . . . . ?
C4 C5 C6 C7 0.4(15) . . . . ?
C5 C6 C7 C2 -0.2(14) . . . . ?
C7 C2 C3 N2 -179.9(8) . . . . ?
C7 C2 C3 C4 -0.9(14) . . . . ?
C8 N1 C1 Fe1 2.2(14) . . . . ?
C8 N1 C1 N2 178.2(8) . . . . ?
C8 N1 C2 C3 -178.1(8) . . . . ?
C8 N1 C2 C7 3.1(15) . . . . ?
C9 N2 C3 C2 -177.8(8) . . . . ?
C9 N2 C3 C4 3.4(15) . . . . ?
C10 C11 C12 Fe1 63.0(8) . . . . ?
C10 C11 C12 C13 5.5(13) . . . . ?
C10 C11 C12 C17 -179.5(11) . . . . ?
C11 C10 C14 Fe1 -58.7(8) . . . . ?
C11 C10 C14 C13 3.7(12) . . . . ?
C11 C10 C14 C19 176.2(11) . . . . ?
C11 C12 C13 Fe1 59.1(8) . . . . ?
C11 C12 C13 C14 -3.2(13) . . . . ?
C11 C12 C13 C18 -175.3(11) . . . . ?
C12 C13 C14 Fe1 65.1(7) . . . . ?
C12 C13 C14 C10 -0.3(12) . . . . ?
C12 C13 C14 C19 -172.8(10) . . . . ?
C14 C10 C11 Fe1 57.6(8) . . . . ?
C14 C10 C11 C12 -5.8(13) . . . . ?
C14 C10 C11 C16 -177.6(11) . . . . ?
C15 C10 C11 Fe1 -118.0(10) . . . . ?
C15 C10 C11 C12 178.6(10) . . . . ?
C15 C10 C11 C16 6.8(18) . . . . ?
C15 C10 C14 Fe1 116.6(11) . . . . ?
C15 C10 C14 C13 178.9(10) . . . . ?
C15 C10 C14 C19 -8.5(18) . . . . ?
C16 C11 C12 Fe1 -125.4(13) . . . . ?
C16 C11 C12 C13 177.2(11) . . . . ?
C16 C11 C12 C17 -8(2) . . . . ?
C17 C12 C13 Fe1 -115.9(11) . . . . ?
C17 C12 C13 C14 -178.3(10) . . . . ?
C17 C12 C13 C18 9.6(19) . . . . ?
C18 C13 C14 Fe1 -122.3(11) . . . . ?
C18 C13 C14 C10 172.2(10) . . . . ?
C18 C13 C14 C19 -0.2(18) . . . . ?
Fe3 C48 C49 C50 -66.6(6) . . . . ?
Fe3 C48 C49 C54 127.2(10) . . . . ?
Fe3 C48 C52 C51 61.1(6) . . . . ?
Fe3 C48 C52 C57 -119.9(10) . . . . ?
Fe3 C49 C50 C51 -60.3(6) . . . . ?
Fe3 C49 C50 C55 119.0(10) . . . . ?
Fe3 C50 C51 C52 -59.9(6) . . . . ?
Fe3 C50 C51 C56 123.9(9) . . . . ?
Fe3 C51 C52 C48 -59.3(6) . . . . ?
Fe3 C51 C52 C57 121.6(10) . . . . ?
N5 C40 C41 N6 0.7(10) . . . . ?
N5 C40 C41 C42 179.4(9) . . . . ?
N5 C40 C45 C44 -179.2(10) . . . . ?
N6 C41 C42 C43 178.8(10) . . . . ?
C39 N5 C40 C41 -1.2(11) . . . . ?
C39 N5 C40 C45 179.1(10) . . . . ?
C39 N6 C41 C40 -0.1(10) . . . . ?
C39 N6 C41 C42 -178.5(10) . . . . ?
C40 N5 C39 Fe3 -172.6(7) . . . . ?
C40 N5 C39 N6 1.1(10) . . . . ?
C40 C41 C42 C43 0.5(14) . . . . ?
C41 N6 C39 Fe3 172.9(7) . . . . ?
C41 N6 C39 N5 -0.6(10) . . . . ?
C41 C40 C45 C44 1.2(14) . . . . ?
C41 C42 C43 C44 -0.6(15) . . . . ?
C42 C43 C44 C45 1.0(16) . . . . ?
C43 C44 C45 C40 -1.3(15) . . . . ?
C45 C40 C41 N6 -179.5(9) . . . . ?
C45 C40 C41 C42 -0.8(14) . . . . ?
C46 N5 C39 Fe3 7.1(13) . . . . ?
C46 N5 C39 N6 -179.2(8) . . . . ?
C46 N5 C40 C41 179.1(9) . . . . ?
C46 N5 C40 C45 -0.6(17) . . . . ?
C47 N6 C39 Fe3 -9.8(13) . . . . ?
C47 N6 C39 N5 176.7(8) . . . . ?
C47 N6 C41 C40 -177.5(8) . . . . ?
C47 N6 C41 C42 4.0(16) . . . . ?
C48 C49 C50 Fe3 65.2(7) . . . . ?
C48 C49 C50 C51 4.9(10) . . . . ?
C48 C49 C50 C55 -175.8(10) . . . . ?
C49 C48 C52 Fe3 -58.3(6) . . . . ?
C49 C48 C52 C51 2.8(11) . . . . ?
C49 C48 C52 C57 -178.2(10) . . . . ?
C49 C50 C51 Fe3 56.6(6) . . . . ?
C49 C50 C51 C52 -3.2(10) . . . . ?
C49 C50 C51 C56 -179.4(9) . . . . ?
C50 C51 C52 Fe3 59.6(6) . . . . ?
C50 C51 C52 C48 0.3(10) . . . . ?
C50 C51 C52 C57 -178.8(9) . . . . ?
C52 C48 C49 Fe3 61.9(7) . . . . ?
C52 C48 C49 C50 -4.8(11) . . . . ?
C52 C48 C49 C54 -170.9(9) . . . . ?
C53 C48 C49 Fe3 -119.0(10) . . . . ?
C53 C48 C49 C50 174.4(10) . . . . ?
C53 C48 C49 C54 8.3(16) . . . . ?
C53 C48 C52 Fe3 122.5(12) . . . . ?
C53 C48 C52 C51 -176.4(11) . . . . ?
C53 C48 C52 C57 2.7(18) . . . . ?
C54 C49 C50 Fe3 -128.2(10) . . . . ?
C54 C49 C50 C51 171.5(9) . . . . ?
C54 C49 C50 C55 -9.2(16) . . . . ?
C55 C50 C51 Fe3 -122.7(10) . . . . ?
C55 C50 C51 C52 177.4(9) . . . . ?
C55 C50 C51 C56 1.2(15) . . . . ?
C56 C51 C52 Fe3 -124.1(9) . . . . ?
C56 C51 C52 C48 176.5(9) . . . . ?
C56 C51 C52 C57 -2.5(15) . . . . ?
Fe2 C29 C30 C31 -61.1(8) . . . . ?
Fe2 C29 C30 C35 119.2(11) . . . . ?
Fe2 C29 C33 C32 57.6(8) . . . . ?
Fe2 C29 C33 C38 -121.9(12) . . . . ?
Fe2 C30 C31 C32 -63.5(7) . . . . ?
Fe2 C30 C31 C36 127.9(12) . . . . ?
Fe2 C31 C32 C33 -64.8(8) . . . . ?
Fe2 C31 C32 C37 121.6(10) . . . . ?
Fe2 C32 C33 C29 -58.4(8) . . . . ?
Fe2 C32 C33 C38 121.0(11) . . . . ?
N3 C21 C22 N4 -0.9(10) . . . . ?
N3 C21 C22 C23 179.8(9) . . . . ?
N3 C21 C26 C25 -178.4(10) . . . . ?
N4 C22 C23 C24 179.3(9) . . . . ?
C20 N3 C21 C22 0.1(10) . . . . ?
C20 N3 C21 C26 178.3(10) . . . . ?
C20 N4 C22 C21 1.5(10) . . . . ?
C20 N4 C22 C23 -179.3(9) . . . . ?
C21 N3 C20 Fe2 -174.5(7) . . . . ?
C21 N3 C20 N4 0.8(10) . . . . ?
C21 C22 C23 C24 -1.6(14) . . . . ?
C22 N4 C20 Fe2 174.2(6) . . . . ?
C22 N4 C20 N3 -1.4(9) . . . . ?
C22 C21 C26 C25 -0.4(14) . . . . ?
C22 C23 C24 C25 1.1(15) . . . . ?
C23 C24 C25 C26 -0.3(17) . . . . ?
C24 C25 C26 C21 -0.1(16) . . . . ?
C26 C21 C22 N4 -179.4(8) . . . . ?
C26 C21 C22 C23 1.3(15) . . . . ?
C27 N3 C20 Fe2 5.8(13) . . . . ?
C27 N3 C20 N4 -178.9(8) . . . . ?
C27 N3 C21 C22 179.8(8) . . . . ?
C27 N3 C21 C26 -2.0(16) . . . . ?
C28 N4 C20 Fe2 -6.5(12) . . . . ?
C28 N4 C20 N3 177.9(8) . . . . ?
C28 N4 C22 C21 -177.8(8) . . . . ?
C28 N4 C22 C23 1.4(15) . . . . ?
C29 C30 C31 Fe2 62.9(8) . . . . ?
C29 C30 C31 C32 -0.6(12) . . . . ?
C29 C30 C31 C36 -169.2(11) . . . . ?
C30 C29 C33 Fe2 -60.7(8) . . . . ?
C30 C29 C33 C32 -3.1(13) . . . . ?
C30 C29 C33 C38 177.5(11) . . . . ?
C30 C31 C32 Fe2 63.5(8) . . . . ?
C30 C31 C32 C33 -1.3(12) . . . . ?
C30 C31 C32 C37 -174.9(10) . . . . ?
C31 C32 C33 Fe2 61.2(7) . . . . ?
C31 C32 C33 C29 2.7(12) . . . . ?
C31 C32 C33 C38 -177.8(11) . . . . ?
C33 C29 C30 Fe2 63.4(8) . . . . ?
C33 C29 C30 C31 2.3(13) . . . . ?
C33 C29 C30 C35 -177.4(11) . . . . ?
C34 C29 C30 Fe2 -120.7(12) . . . . ?
C34 C29 C30 C31 178.2(11) . . . . ?
C34 C29 C30 C35 -1.5(19) . . . . ?
C34 C29 C33 Fe2 123.3(11) . . . . ?
C34 C29 C33 C32 -179.1(10) . . . . ?
C34 C29 C33 C38 1.4(19) . . . . ?
C35 C30 C31 Fe2 -117.5(14) . . . . ?
C35 C30 C31 C32 179.1(12) . . . . ?
C35 C30 C31 C36 10(2) . . . . ?
C36 C31 C32 Fe2 -127.6(11) . . . . ?
C36 C31 C32 C33 167.6(11) . . . . ?
C36 C31 C32 C37 -5.9(17) . . . . ?
C37 C32 C33 Fe2 -125.4(11) . . . . ?
C37 C32 C33 C29 176.2(10) . . . . ?
C37 C32 C33 C38 -4.4(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '130.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   20.0
_STOE_evaluation_integration_B   8.0
_STOE_evaluation_integration_EMS 0.020
_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 95.9
_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 52.0
_STOE_evaluation_LANA_max_2theta_desired 52.0
_STOE_evaluation_LANA_mean_redundancy 1.9
_STOE_evaluation_LANA_number_refls_after_OR 34063
_STOE_evaluation_LANA_number_refls_outliers 4313
_STOE_evaluation_LANA_number_refls_total 38376
_STOE_evaluation_LANA_number_refls_unique 18017
_STOE_evaluation_LANA_number_refls_written 34063
_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 -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           4.9   10.5   16.1   21.7   27.3   32.9   38.5   44.1   49.7
#----------------------------------------------------------------------------
<Resolution>    6.84   3.70   2.48   1.87   1.50   1.25   1.07   0.94   0.85
N(total)         137    582   1404   2531   3883   5472   7101   8925   8341
<Redundancy>     2.0    1.9    2.0    2.0    2.0    1.9    1.9    1.9    1.8
Complet. [%%]    88.2   91.8   95.9   99.0   98.9   99.2   98.9   98.7   88.1
<I/sigma>      147.6  148.8  178.9  158.4  100.7   65.5   40.6   20.8   10.7
R(int)         0.070  0.059  0.032  0.030  0.031  0.039  0.048  0.069  0.103
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     i3394
_STOE_measurement_max_exposure_per_frame '120.0 s'
_STOE_measurement_mean_exposure_per_frame '120.0 s'
_STOE_measurement_min_exposure_per_frame '120.0 s'
_STOE_measurement_total_exposure_time '7.4 h'
_STOE_measurement_total_frame_number 221
_STOE_measurement_total_run_number 3
_STOE_measurement_tube_power     '50.0 W'

_vrf_PLAT972_i3394               
;
PROBLEM: Check Calcd Resid. Dens.  0.79Ang From I4             -4.37 eA-3  
RESPONSE: The high residual electron densities are found closely to the 
I ligands. Therefore they cannot be considered as additional atomic sites but
must be regarded as a result of the Fourier synthesis and disordered packing
in the crystal.  
;


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3251
_database_code_depnum_ccdc_archive 'CCDC 2421683'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H59 Fe3 N4, F6 P, C4 H8 O'
_chemical_formula_sum            'C64 H67 F6 Fe3 N4 O P'
_chemical_formula_weight         1220.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.2935(9)
_cell_length_b                   11.4184(9)
_cell_length_c                   12.7670(10)
_cell_angle_alpha                87.754(6)
_cell_angle_beta                 70.742(6)
_cell_angle_gamma                61.971(6)
_cell_volume                     1358.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    41043
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      1.71
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.5685
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             634
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -1 4 0.0460
-6 1 -3 0.0380
3 6 1 0.0720
-3 -6 -1 0.0820
-1 -1 9 0.0190
1 1 -9 0.0130

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28329
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.001
_diffrn_reflns_theta_min         1.706
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
 713 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.922
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                7009
_reflns_number_total             9900
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_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 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.785
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Flack x determined using 2489 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         9900
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0871
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+10.9894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2216
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C38) = Uanis(C43) = Uanis(C42) = Uanis(C41) = Uanis(C40) = Uanis(C39)
Uanis(O1) = Uanis(C64) = Uanis(C63) = Uanis(C62) = Uanis(C61)
3. Rigid body (RIGU) restrains
 P1, F1, F3, F6, F4, F2, F5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C13, C18, C17, C16, C15, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C25, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C19(H19A,H19B), C37(H37A,H37B), C44(H44A,H44B), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50)
4.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.7872(2) 0.5920(2) 0.28155(17) 0.0403(6) Uani 1 1 d . . . . .
N1 N 0.6500(13) 0.4175(11) 0.3073(9) 0.033(3) Uani 1 1 d . . . . .
C1 C 0.5083(16) 0.5196(14) 0.3482(12) 0.035(3) Uani 1 1 d . . . . .
Fe2 Fe 0.2003(2) 0.44535(18) 0.87589(15) 0.0329(5) Uani 1 1 d . . . . .
N2 N 0.4841(13) 0.6474(12) 0.3382(10) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.7780(16) 0.4247(15) 0.2806(12) 0.031(3) Uani 1 1 d . . . . .
Fe3 Fe 0.3552(2) 0.46251(18) 0.42229(15) 0.0327(5) Uani 1 1 d . . . . .
N3 N 0.3767(13) 0.3333(11) 0.6329(9) 0.032(3) Uani 1 1 d . . . . .
C3 C 0.8687(15) 0.4259(13) 0.1705(13) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.855088 0.421099 0.101516 0.039 Uiso 1 1 calc R U . . .
N4 N 0.2499(12) 0.5661(11) 0.6642(9) 0.029(3) Uani 1 1 d . . . . .
C4 C 0.9857(19) 0.4362(16) 0.1872(14) 0.045(4) Uani 1 1 d . . . . .
H4 H 1.062323 0.442069 0.131597 0.053 Uiso 1 1 calc R U . . .
C5 C 0.9616(19) 0.4355(17) 0.3018(13) 0.043(4) Uani 1 1 d . . . . .
H5 H 1.023025 0.440009 0.335586 0.052 Uiso 1 1 calc R U . . .
C6 C 0.842(2) 0.4279(18) 0.3594(16) 0.053(5) Uani 1 1 d . . . . .
H6 H 0.807369 0.425200 0.437560 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5805(19) 0.6993(15) 0.3161(13) 0.050(5) Uani 1 1 d . . . . .
C8 C 0.6520(19) 0.7274(16) 0.2106(16) 0.057(5) Uani 1 1 d . . . . .
H8 H 0.644908 0.713523 0.140532 0.068 Uiso 1 1 calc R U . . .
C9 C 0.734(2) 0.7792(18) 0.2305(19) 0.069(7) Uani 1 1 d . . . . .
H9 H 0.793018 0.806839 0.175548 0.083 Uiso 1 1 calc R U . . .
C10 C 0.716(2) 0.784(2) 0.345(2) 0.079(7) Uani 1 1 d . . . . .
H10 H 0.763285 0.812542 0.378462 0.095 Uiso 1 1 calc R U . . .
C11 C 0.618(2) 0.7395(19) 0.4016(17) 0.065(6) Uani 1 1 d . . . . .
H11 H 0.583475 0.736457 0.479726 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6811(18) 0.2769(14) 0.3114(12) 0.040(4) Uani 1 1 d . . . . .
H12A H 0.716348 0.245185 0.374033 0.048 Uiso 1 1 calc R U . . .
H12B H 0.589714 0.275140 0.329711 0.048 Uiso 1 1 calc R U . . .
C13 C 0.7848(16) 0.1811(14) 0.2105(12) 0.037(3) Uani 1 1 d . . . . .
C14 C 0.7962(18) 0.2118(15) 0.1012(12) 0.043(4) Uani 1 1 d . . . . .
H14 H 0.733347 0.299325 0.091178 0.051 Uiso 1 1 calc R U . . .
C15 C 0.896(2) 0.1188(17) 0.0077(16) 0.066(6) Uani 1 1 d . . . . .
H15 H 0.902539 0.142377 -0.065452 0.079 Uiso 1 1 calc R U . . .
C16 C 0.984(2) -0.0075(18) 0.0222(17) 0.067(5) Uani 1 1 d . . . . .
H16 H 1.052104 -0.072237 -0.041832 0.080 Uiso 1 1 calc R U . . .
C17 C 0.978(2) -0.0430(15) 0.1253(17) 0.069(6) Uani 1 1 d . . . . .
H17 H 1.039921 -0.131871 0.133457 0.083 Uiso 1 1 calc R U . . .
C18 C 0.8802(18) 0.0515(15) 0.2195(15) 0.048(4) Uani 1 1 d . . . . .
H18 H 0.878588 0.026865 0.291725 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3340(16) 0.7577(14) 0.3636(12) 0.038(3) Uani 1 1 d . . . . .
H19A H 0.305362 0.817541 0.431637 0.046 Uiso 1 1 calc R U . . .
H19B H 0.268793 0.718939 0.379268 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3184(19) 0.8389(15) 0.2673(15) 0.050(4) Uani 1 1 d . . . . .
C21 C 0.375(2) 0.7795(19) 0.1593(15) 0.057(4) Uani 1 1 d . . . . .
H21 H 0.430719 0.684729 0.142719 0.068 Uiso 1 1 calc R U . . .
C22 C 0.350(3) 0.857(3) 0.070(2) 0.092(7) Uani 1 1 d . . . . .
H22 H 0.391438 0.814113 -0.004856 0.111 Uiso 1 1 calc R U . . .
C23 C 0.271(3) 0.988(3) 0.092(3) 0.100(8) Uani 1 1 d . . . . .
H23 H 0.256936 1.039563 0.032379 0.120 Uiso 1 1 calc R U . . .
C24 C 0.208(2) 1.053(2) 0.203(3) 0.086(7) Uani 1 1 d . . . . .
H24 H 0.148171 1.147542 0.219299 0.103 Uiso 1 1 calc R U . . .
C25 C 0.233(2) 0.9774(17) 0.291(2) 0.072(5) Uani 1 1 d . . . . .
H25 H 0.192844 1.020710 0.365943 0.086 Uiso 1 1 calc R U . . .
C26 C 0.3318(15) 0.4520(13) 0.5907(11) 0.029(3) Uani 1 1 d . . . . .
C27 C 0.3262(17) 0.3097(16) 0.7474(12) 0.037(4) Uani 1 1 d . . . . .
C28 C 0.2025(16) 0.2942(15) 0.7977(11) 0.035(3) Uani 1 1 d . . . . .
H28 H 0.137626 0.299898 0.763153 0.042 Uiso 1 1 calc R U . . .
C29 C 0.1937(17) 0.2681(15) 0.9107(13) 0.040(4) Uani 1 1 d . . . . .
H29 H 0.120124 0.256587 0.964913 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3126(16) 0.2629(16) 0.9258(12) 0.041(4) Uani 1 1 d . . . . .
H30 H 0.333237 0.247622 0.993032 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3995(17) 0.2842(17) 0.8238(13) 0.042(4) Uani 1 1 d . . . . .
H31 H 0.488642 0.281711 0.810425 0.050 Uiso 1 1 calc R U . . .
C32 C 0.1830(17) 0.5877(15) 0.7836(11) 0.034(3) Uani 1 1 d . . . . .
C33 C 0.0408(19) 0.6053(15) 0.8409(13) 0.041(4) Uani 1 1 d . . . . .
H33 H -0.023542 0.606759 0.807429 0.049 Uiso 1 1 calc R U . . .
C34 C 0.016(2) 0.6203(18) 0.9587(14) 0.052(5) Uani 1 1 d . . . . .
H34 H -0.066657 0.630529 1.018421 0.062 Uiso 1 1 calc R U . . .
C35 C 0.141(3) 0.6166(19) 0.9687(14) 0.065(6) Uani 1 1 d . . . . .
H35 H 0.151431 0.626285 1.038140 0.078 Uiso 1 1 calc R U . . .
C36 C 0.244(2) 0.5973(17) 0.8646(13) 0.050(5) Uani 1 1 d . . . . .
H36 H 0.334593 0.591667 0.849673 0.060 Uiso 1 1 calc R U . . .
C37 C 0.495(2) 0.2082(14) 0.5594(13) 0.050(5) Uani 1 1 d . . . . .
H37A H 0.498880 0.217019 0.480959 0.060 Uiso 1 1 calc R U . . .
H37B H 0.475662 0.132917 0.581848 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6412(19) 0.177(2) 0.5669(15) 0.063(2) Uani 1 1 d . . . . .
C39 C 0.6700(19) 0.271(2) 0.5957(15) 0.063(2) Uani 1 1 d . . . . .
H39 H 0.592525 0.360046 0.618781 0.075 Uiso 1 1 calc R U . . .
C40 C 0.8048(19) 0.250(2) 0.5949(15) 0.063(2) Uani 1 1 d . . . . .
H40 H 0.818875 0.319365 0.617068 0.075 Uiso 1 1 calc R U . . .
C41 C 0.915(2) 0.117(2) 0.5585(15) 0.063(2) Uani 1 1 d . . . . .
H41 H 1.008816 0.097734 0.552704 0.075 Uiso 1 1 calc R U . . .
C42 C 0.897(2) 0.012(2) 0.5303(15) 0.063(2) Uani 1 1 d . . . . .
H42 H 0.973344 -0.077837 0.510947 0.075 Uiso 1 1 calc R U . . .
C43 C 0.7568(19) 0.046(2) 0.5320(15) 0.063(2) Uani 1 1 d . . . . .
H43 H 0.741486 -0.022559 0.508898 0.075 Uiso 1 1 calc R U . . .
C44 C 0.2073(14) 0.6962(12) 0.6190(11) 0.027(3) Uani 1 1 d . . . . .
H44A H 0.101435 0.748468 0.644210 0.033 Uiso 1 1 calc R U . . .
H44B H 0.245159 0.679218 0.536151 0.033 Uiso 1 1 calc R U . . .
C45 C 0.2631(14) 0.7759(13) 0.6573(11) 0.028(3) Uani 1 1 d . . . . .
C46 C 0.1753(19) 0.9149(14) 0.6859(13) 0.043(4) Uani 1 1 d . . . . .
H46 H 0.083983 0.955332 0.678074 0.052 Uiso 1 1 calc R U . . .
C47 C 0.216(2) 0.9935(17) 0.7242(15) 0.054(5) Uani 1 1 d . . . . .
H47 H 0.153329 1.087155 0.745111 0.064 Uiso 1 1 calc R U . . .
C48 C 0.354(2) 0.934(2) 0.7327(16) 0.064(6) Uani 1 1 d . . . . .
H48 H 0.385037 0.988474 0.756989 0.077 Uiso 1 1 calc R U . . .
C49 C 0.440(2) 0.8011(19) 0.7064(14) 0.050(4) Uani 1 1 d . . . . .
H49 H 0.531263 0.761586 0.714116 0.060 Uiso 1 1 calc R U . . .
C50 C 0.3961(16) 0.7189(15) 0.6673(12) 0.036(3) Uani 1 1 d . . . . .
H50 H 0.458118 0.624978 0.648071 0.043 Uiso 1 1 calc R U . . .
C51 C 0.3196(17) 0.4247(16) 0.2702(11) 0.038(3) Uani 1 1 d . . . . .
C52 C 0.1951(15) 0.5390(14) 0.3432(13) 0.036(3) Uani 1 1 d . . . . .
C53 C 0.1446(18) 0.4963(17) 0.4430(13) 0.045(4) Uani 1 1 d . . . . .
C54 C 0.231(2) 0.354(2) 0.4334(14) 0.054(5) Uani 1 1 d . . . . .
C55 C 0.338(2) 0.3099(15) 0.3242(16) 0.051(5) Uani 1 1 d . . . . .
C56 C 0.394(2) 0.427(2) 0.1528(12) 0.057(5) Uani 1 1 d . . . . .
H56A H 0.375078 0.518404 0.141407 0.085 Uiso 1 1 calc R U . . .
H56B H 0.358989 0.395589 0.105061 0.085 Uiso 1 1 calc R U . . .
H56C H 0.497183 0.367759 0.133221 0.085 Uiso 1 1 calc R U . . .
C57 C 0.1139(18) 0.6721(16) 0.3076(16) 0.053(4) Uani 1 1 d . . . . .
H57A H 0.055022 0.741106 0.373399 0.080 Uiso 1 1 calc R U . . .
H57B H 0.051902 0.666115 0.271842 0.080 Uiso 1 1 calc R U . . .
H57C H 0.181877 0.695664 0.254260 0.080 Uiso 1 1 calc R U . . .
C58 C 0.006(2) 0.578(3) 0.5403(14) 0.084(8) Uani 1 1 d . . . . .
H58A H 0.009650 0.532563 0.606958 0.125 Uiso 1 1 calc R U . . .
H58B H -0.074733 0.586686 0.521468 0.125 Uiso 1 1 calc R U . . .
H58C H -0.005817 0.666972 0.555570 0.125 Uiso 1 1 calc R U . . .
C59 C 0.203(3) 0.259(3) 0.512(2) 0.094(9) Uani 1 1 d . . . . .
H59A H 0.115605 0.310269 0.577149 0.141 Uiso 1 1 calc R U . . .
H59B H 0.284322 0.209326 0.537660 0.141 Uiso 1 1 calc R U . . .
H59C H 0.191182 0.195243 0.472829 0.141 Uiso 1 1 calc R U . . .
C60 C 0.448(3) 0.1641(19) 0.274(2) 0.090(8) Uani 1 1 d . . . . .
H60A H 0.541165 0.157761 0.232353 0.135 Uiso 1 1 calc R U . . .
H60B H 0.416634 0.132754 0.223232 0.135 Uiso 1 1 calc R U . . .
H60C H 0.456265 0.108324 0.334347 0.135 Uiso 1 1 calc R U . . .
P1 P 0.7199(8) 0.4721(8) 0.8549(7) 0.106(2) Uani 1 1 d . . . . .
F1 F 0.740(2) 0.597(2) 0.844(2) 0.201(7) Uani 1 1 d . . . . .
F2 F 0.699(2) 0.3472(19) 0.8645(16) 0.144(5) Uani 1 1 d . . . . .
F3 F 0.667(2) 0.486(2) 0.7493(18) 0.164(5) Uani 1 1 d . . . . .
F4 F 0.557(2) 0.576(2) 0.905(2) 0.188(6) Uani 1 1 d . . . . .
F5 F 0.791(3) 0.439(2) 0.9348(19) 0.164(6) Uani 1 1 d . . . . .
F6 F 0.8703(19) 0.394(3) 0.7610(19) 0.179(6) Uani 1 1 d . . . . .
O1 O -0.1558(16) 0.8630(19) 0.7461(16) 0.100(3) Uani 1 1 d . . . . .
C61 C -0.288(2) 0.867(3) 0.764(2) 0.100(3) Uani 1 1 d . . . . .
H61A H -0.274176 0.776765 0.747415 0.120 Uiso 1 1 calc R U . . .
H61B H -0.338379 0.927893 0.717293 0.120 Uiso 1 1 calc R U . . .
C62 C -0.370(3) 0.923(3) 0.893(2) 0.100(3) Uani 1 1 d . . . . .
H62A H -0.472332 0.986888 0.905987 0.120 Uiso 1 1 calc R U . . .
H62B H -0.365581 0.848499 0.936331 0.120 Uiso 1 1 calc R U . . .
C63 C -0.306(3) 0.992(3) 0.931(2) 0.100(3) Uani 1 1 d . . . . .
H63A H -0.369892 1.090102 0.948298 0.120 Uiso 1 1 calc R U . . .
H63B H -0.281162 0.957291 0.997538 0.120 Uiso 1 1 calc R U . . .
C64 C -0.178(3) 0.957(3) 0.833(2) 0.100(3) Uani 1 1 d . . . . .
H64A H -0.184969 1.039297 0.801151 0.120 Uiso 1 1 calc R U . . .
H64B H -0.093093 0.917168 0.856040 0.120 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 1.962(14) . ?
Fe1 C3 2.040(15) . ?
Fe1 C4 2.069(18) . ?
Fe1 C5 2.032(17) . ?
Fe1 C6 2.012(17) . ?
Fe1 C7 1.955(19) . ?
Fe1 C8 2.032(19) . ?
Fe1 C9 2.074(19) . ?
Fe1 C10 2.04(2) . ?
Fe1 C11 2.020(17) . ?
N1 C1 1.391(18) . ?
N1 C2 1.413(18) . ?
N1 C12 1.477(17) . ?
C1 N2 1.361(18) . ?
C1 Fe3 2.060(14) . ?
Fe2 C27 1.924(16) . ?
Fe2 C28 2.014(15) . ?
Fe2 C29 2.086(15) . ?
Fe2 C30 2.074(16) . ?
Fe2 C31 2.026(16) . ?
Fe2 C32 1.942(14) . ?
Fe2 C33 2.039(16) . ?
Fe2 C34 2.060(19) . ?
Fe2 C35 2.025(18) . ?
Fe2 C36 2.002(16) . ?
N2 C7 1.42(2) . ?
N2 C19 1.492(19) . ?
C2 C3 1.44(2) . ?
C2 C6 1.43(2) . ?
Fe3 C26 2.083(13) . ?
Fe3 C51 2.204(13) . ?
Fe3 C52 2.169(15) . ?
Fe3 C53 2.147(16) . ?
Fe3 C54 2.241(16) . ?
Fe3 C55 2.302(15) . ?
N3 C26 1.363(17) . ?
N3 C27 1.449(17) . ?
N3 C37 1.479(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.46(2) . ?
N4 C26 1.351(17) . ?
N4 C32 1.431(17) . ?
N4 C44 1.489(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.35(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.44(2) . ?
C7 C11 1.45(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.40(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.41(2) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.46(2) . ?
C13 C14 1.40(2) . ?
C13 C18 1.39(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.38(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.36(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.35(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.39(2) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.52(2) . ?
C20 C21 1.36(2) . ?
C20 C25 1.39(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.44(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.31(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.42(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.41(3) . ?
C25 H25 0.9500 . ?
C27 C28 1.42(2) . ?
C27 C31 1.42(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.44(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.39(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.44(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.45(2) . ?
C32 C36 1.45(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.44(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.44(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.39(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.56(3) . ?
C38 C39 1.35(3) . ?
C38 C43 1.41(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.42(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.40(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.39(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.44(3) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.497(18) . ?
C45 C46 1.401(19) . ?
C45 C50 1.377(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.35(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.41(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.34(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.42(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.43(2) . ?
C51 C55 1.42(2) . ?
C51 C56 1.46(2) . ?
C52 C53 1.39(2) . ?
C52 C57 1.51(2) . ?
C53 C54 1.44(3) . ?
C53 C58 1.51(2) . ?
C54 C55 1.42(3) . ?
C54 C59 1.52(2) . ?
C55 C60 1.53(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
P1 F1 1.54(2) . ?
P1 F2 1.547(17) . ?
P1 F3 1.62(2) . ?
P1 F4 1.56(2) . ?
P1 F5 1.43(2) . ?
P1 F6 1.56(2) . ?
O1 C61 1.41(3) . ?
O1 C64 1.44(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.58(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.48(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.46(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

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
C2 Fe1 C3 42.3(6) . . ?
C2 Fe1 C4 70.2(7) . . ?
C2 Fe1 C5 68.1(6) . . ?
C2 Fe1 C6 42.2(6) . . ?
C2 Fe1 C8 110.3(7) . . ?
C2 Fe1 C9 149.6(8) . . ?
C2 Fe1 C10 153.7(7) . . ?
C2 Fe1 C11 113.2(7) . . ?
C3 Fe1 C4 41.7(6) . . ?
C3 Fe1 C9 121.5(7) . . ?
C4 Fe1 C9 116.4(7) . . ?
C5 Fe1 C3 68.2(6) . . ?
C5 Fe1 C4 39.8(6) . . ?
C5 Fe1 C9 137.2(8) . . ?
C5 Fe1 C10 121.5(9) . . ?
C6 Fe1 C3 70.2(7) . . ?
C6 Fe1 C4 68.2(8) . . ?
C6 Fe1 C5 38.9(7) . . ?
C6 Fe1 C8 149.2(7) . . ?
C6 Fe1 C9 167.3(9) . . ?
C6 Fe1 C10 128.1(10) . . ?
C6 Fe1 C11 104.3(9) . . ?
C7 Fe1 C2 91.6(6) . . ?
C7 Fe1 C3 110.0(6) . . ?
C7 Fe1 C4 151.0(7) . . ?
C7 Fe1 C5 152.1(6) . . ?
C7 Fe1 C6 113.3(8) . . ?
C7 Fe1 C8 42.2(6) . . ?
C7 Fe1 C9 68.9(7) . . ?
C7 Fe1 C10 69.6(7) . . ?
C7 Fe1 C11 42.8(8) . . ?
C8 Fe1 C3 98.4(7) . . ?
C8 Fe1 C4 122.4(7) . . ?
C8 Fe1 C5 162.2(7) . . ?
C8 Fe1 C9 39.9(8) . . ?
C8 Fe1 C10 68.3(10) . . ?
C10 Fe1 C3 161.1(8) . . ?
C10 Fe1 C4 134.1(7) . . ?
C10 Fe1 C9 39.9(9) . . ?
C11 Fe1 C3 149.2(6) . . ?
C11 Fe1 C4 165.6(8) . . ?
C11 Fe1 C5 127.0(8) . . ?
C11 Fe1 C8 70.5(9) . . ?
C11 Fe1 C9 68.4(8) . . ?
C11 Fe1 C10 40.6(7) . . ?
C1 N1 C2 129.5(12) . . ?
C1 N1 C12 119.3(12) . . ?
C2 N1 C12 109.9(12) . . ?
N1 C1 Fe3 116.5(9) . . ?
N2 C1 N1 117.3(12) . . ?
N2 C1 Fe3 126.2(10) . . ?
C27 Fe2 C28 42.3(6) . . ?
C27 Fe2 C29 70.3(6) . . ?
C27 Fe2 C30 69.8(6) . . ?
C27 Fe2 C31 41.9(6) . . ?
C27 Fe2 C32 91.7(6) . . ?
C27 Fe2 C33 111.7(6) . . ?
C27 Fe2 C34 152.3(7) . . ?
C27 Fe2 C35 151.1(8) . . ?
C27 Fe2 C36 111.1(7) . . ?
C28 Fe2 C29 41.1(6) . . ?
C28 Fe2 C30 68.0(6) . . ?
C28 Fe2 C31 69.6(6) . . ?
C28 Fe2 C33 100.1(6) . . ?
C28 Fe2 C34 123.7(7) . . ?
C28 Fe2 C35 164.6(8) . . ?
C30 Fe2 C29 39.1(6) . . ?
C31 Fe2 C29 68.5(6) . . ?
C31 Fe2 C30 41.1(6) . . ?
C31 Fe2 C33 150.0(6) . . ?
C31 Fe2 C34 165.1(7) . . ?
C32 Fe2 C28 110.7(6) . . ?
C32 Fe2 C29 151.1(6) . . ?
C32 Fe2 C30 154.1(6) . . ?
C32 Fe2 C31 113.2(6) . . ?
C32 Fe2 C33 42.5(6) . . ?
C32 Fe2 C34 70.3(7) . . ?
C32 Fe2 C35 69.3(6) . . ?
C32 Fe2 C36 43.1(6) . . ?
C33 Fe2 C29 122.7(7) . . ?
C33 Fe2 C30 161.3(6) . . ?
C33 Fe2 C34 41.1(7) . . ?
C34 Fe2 C29 116.1(7) . . ?
C34 Fe2 C30 133.3(6) . . ?
C35 Fe2 C29 135.2(7) . . ?
C35 Fe2 C30 119.1(7) . . ?
C35 Fe2 C31 125.1(8) . . ?
C35 Fe2 C33 69.2(8) . . ?
C35 Fe2 C34 41.1(8) . . ?
C36 Fe2 C28 148.5(6) . . ?
C36 Fe2 C29 164.6(7) . . ?
C36 Fe2 C30 125.9(7) . . ?
C36 Fe2 C31 101.8(7) . . ?
C36 Fe2 C33 71.8(7) . . ?
C36 Fe2 C34 70.3(8) . . ?
C36 Fe2 C35 40.4(8) . . ?
C1 N2 C7 129.8(13) . . ?
C1 N2 C19 119.2(12) . . ?
C7 N2 C19 110.8(12) . . ?
N1 C2 Fe1 124.6(11) . . ?
N1 C2 C3 126.7(12) . . ?
N1 C2 C6 125.1(14) . . ?
C3 C2 Fe1 71.8(8) . . ?
C6 C2 Fe1 70.8(9) . . ?
C6 C2 C3 108.2(14) . . ?
C1 Fe3 C26 108.8(5) . . ?
C1 Fe3 C51 98.0(6) . . ?
C1 Fe3 C52 109.9(6) . . ?
C1 Fe3 C53 145.5(6) . . ?
C1 Fe3 C54 156.7(6) . . ?
C1 Fe3 C55 120.3(7) . . ?
C26 Fe3 C51 152.7(5) . . ?
C26 Fe3 C52 130.2(6) . . ?
C26 Fe3 C53 95.6(6) . . ?
C26 Fe3 C54 90.6(5) . . ?
C26 Fe3 C55 119.7(6) . . ?
C51 Fe3 C54 62.1(6) . . ?
C51 Fe3 C55 36.6(6) . . ?
C52 Fe3 C51 38.3(6) . . ?
C52 Fe3 C54 62.8(6) . . ?
C52 Fe3 C55 62.1(5) . . ?
C53 Fe3 C51 63.1(6) . . ?
C53 Fe3 C52 37.5(6) . . ?
C53 Fe3 C54 38.2(7) . . ?
C53 Fe3 C55 62.2(7) . . ?
C54 Fe3 C55 36.5(7) . . ?
C26 N3 C27 128.2(12) . . ?
C26 N3 C37 120.3(11) . . ?
C27 N3 C37 111.5(11) . . ?
Fe1 C3 H3 128.2 . . ?
C2 C3 Fe1 66.0(8) . . ?
C2 C3 H3 127.1 . . ?
C2 C3 C4 105.8(13) . . ?
C4 C3 Fe1 70.2(9) . . ?
C4 C3 H3 127.1 . . ?
C26 N4 C32 131.0(11) . . ?
C26 N4 C44 118.2(11) . . ?
C32 N4 C44 110.5(11) . . ?
Fe1 C4 H4 127.6 . . ?
C3 C4 Fe1 68.1(9) . . ?
C3 C4 H4 127.1 . . ?
C5 C4 Fe1 68.7(10) . . ?
C5 C4 C3 105.8(15) . . ?
C5 C4 H4 127.1 . . ?
Fe1 C5 H5 127.0 . . ?
C4 C5 Fe1 71.5(10) . . ?
C4 C5 H5 123.5 . . ?
C6 C5 Fe1 69.8(11) . . ?
C6 C5 C4 113.1(16) . . ?
C6 C5 H5 123.5 . . ?
Fe1 C6 H6 126.7 . . ?
C2 C6 Fe1 67.0(8) . . ?
C2 C6 H6 126.4 . . ?
C5 C6 Fe1 71.3(10) . . ?
C5 C6 C2 107.1(16) . . ?
C5 C6 H6 126.4 . . ?
N2 C7 Fe1 125.0(11) . . ?
N2 C7 C8 127.7(17) . . ?
N2 C7 C11 124.1(14) . . ?
C8 C7 Fe1 71.8(11) . . ?
C8 C7 C11 108.2(16) . . ?
C11 C7 Fe1 71.0(11) . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 66.1(11) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 Fe1 71.7(13) . . ?
C9 C8 C7 107.1(19) . . ?
C9 C8 H8 126.5 . . ?
Fe1 C9 H9 129.1 . . ?
C8 C9 Fe1 68.4(10) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 Fe1 68.7(12) . . ?
C10 C9 C8 109.0(16) . . ?
C10 C9 H9 125.5 . . ?
Fe1 C10 H10 126.0 . . ?
C9 C10 Fe1 71.5(11) . . ?
C9 C10 H10 125.1 . . ?
C9 C10 C11 110(2) . . ?
C11 C10 Fe1 69.0(10) . . ?
C11 C10 H10 125.1 . . ?
Fe1 C11 H11 127.8 . . ?
C7 C11 Fe1 66.2(10) . . ?
C7 C11 H11 127.1 . . ?
C10 C11 Fe1 70.4(11) . . ?
C10 C11 C7 105.8(19) . . ?
C10 C11 H11 127.1 . . ?
N1 C12 H12A 108.0 . . ?
N1 C12 H12B 108.0 . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 N1 117.2(12) . . ?
C13 C12 H12A 108.0 . . ?
C13 C12 H12B 108.0 . . ?
C14 C13 C12 123.7(13) . . ?
C18 C13 C12 120.1(14) . . ?
C18 C13 C14 116.2(15) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(15) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(17) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(18) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(15) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 121.6(16) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
N2 C19 H19A 109.2 . . ?
N2 C19 H19B 109.2 . . ?
N2 C19 C20 111.9(12) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C21 C20 C19 121.9(14) . . ?
C21 C20 C25 119.0(18) . . ?
C25 C20 C19 118.9(18) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121(2) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120(2) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120(2) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
N3 C26 Fe3 122.4(9) . . ?
N4 C26 Fe3 119.0(9) . . ?
N4 C26 N3 117.8(11) . . ?
N3 C27 Fe2 125.9(10) . . ?
C28 C27 Fe2 72.2(9) . . ?
C28 C27 N3 125.4(13) . . ?
C31 C27 Fe2 72.9(9) . . ?
C31 C27 N3 125.6(13) . . ?
C31 C27 C28 108.6(12) . . ?
Fe2 C28 H28 127.7 . . ?
C27 C28 Fe2 65.5(8) . . ?
C27 C28 H28 126.2 . . ?
C27 C28 C29 107.6(13) . . ?
C29 C28 Fe2 72.1(9) . . ?
C29 C28 H28 126.2 . . ?
Fe2 C29 H29 128.5 . . ?
C28 C29 Fe2 66.8(8) . . ?
C28 C29 H29 126.2 . . ?
C30 C29 Fe2 70.0(9) . . ?
C30 C29 C28 107.5(13) . . ?
C30 C29 H29 126.2 . . ?
Fe2 C30 H30 127.8 . . ?
C29 C30 Fe2 70.9(9) . . ?
C29 C30 H30 125.3 . . ?
C29 C30 C31 109.5(13) . . ?
C31 C30 Fe2 67.7(9) . . ?
C31 C30 H30 125.3 . . ?
Fe2 C31 H31 128.4 . . ?
C27 C31 Fe2 65.2(9) . . ?
C27 C31 C30 106.6(13) . . ?
C27 C31 H31 126.7 . . ?
C30 C31 Fe2 71.2(9) . . ?
C30 C31 H31 126.7 . . ?
N4 C32 Fe2 124.3(10) . . ?
N4 C32 C33 123.8(13) . . ?
N4 C32 C36 126.3(14) . . ?
C33 C32 Fe2 72.3(8) . . ?
C33 C32 C36 109.9(13) . . ?
C36 C32 Fe2 70.6(8) . . ?
Fe2 C33 H33 129.1 . . ?
C32 C33 Fe2 65.2(9) . . ?
C32 C33 H33 126.9 . . ?
C34 C33 Fe2 70.2(10) . . ?
C34 C33 C32 106.2(14) . . ?
C34 C33 H33 126.9 . . ?
Fe2 C34 H34 128.1 . . ?
C33 C34 Fe2 68.7(10) . . ?
C33 C34 H34 126.6 . . ?
C35 C34 Fe2 68.1(11) . . ?
C35 C34 C33 106.8(15) . . ?
C35 C34 H34 126.6 . . ?
Fe2 C35 H35 128.0 . . ?
C34 C35 Fe2 70.7(10) . . ?
C34 C35 H35 124.1 . . ?
C36 C35 Fe2 68.9(10) . . ?
C36 C35 C34 111.8(15) . . ?
C36 C35 H35 124.1 . . ?
Fe2 C36 H36 127.1 . . ?
C32 C36 Fe2 66.3(9) . . ?
C32 C36 H36 127.4 . . ?
C35 C36 Fe2 70.7(10) . . ?
C35 C36 C32 105.3(17) . . ?
C35 C36 H36 127.4 . . ?
N3 C37 H37A 109.4 . . ?
N3 C37 H37B 109.4 . . ?
N3 C37 C38 111.0(14) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C39 C38 C37 124.2(16) . . ?
C39 C38 C43 116.5(19) . . ?
C43 C38 C37 119.0(19) . . ?
C38 C39 H39 116.8 . . ?
C38 C39 C40 126.4(19) . . ?
C40 C39 H39 116.8 . . ?
C39 C40 H40 123.0 . . ?
C41 C40 C39 114(2) . . ?
C41 C40 H40 123.0 . . ?
C40 C41 H41 117.8 . . ?
C42 C41 C40 124.4(19) . . ?
C42 C41 H41 117.8 . . ?
C41 C42 H42 121.8 . . ?
C41 C42 C43 116.5(18) . . ?
C43 C42 H42 121.8 . . ?
C38 C43 C42 122(2) . . ?
C38 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
N4 C44 H44A 109.3 . . ?
N4 C44 H44B 109.3 . . ?
N4 C44 C45 111.4(10) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C46 C45 C44 118.6(12) . . ?
C50 C45 C44 123.1(12) . . ?
C50 C45 C46 118.3(13) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 C45 122.2(16) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(16) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(16) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(17) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 119.7(15) . . ?
C45 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 Fe3 69.5(8) . . ?
C52 C51 C56 123.9(15) . . ?
C55 C51 Fe3 75.5(8) . . ?
C55 C51 C52 108.2(14) . . ?
C55 C51 C56 126.8(16) . . ?
C56 C51 Fe3 130.1(11) . . ?
C51 C52 Fe3 72.2(8) . . ?
C51 C52 C57 125.2(14) . . ?
C53 C52 Fe3 70.4(9) . . ?
C53 C52 C51 107.8(14) . . ?
C53 C52 C57 125.4(14) . . ?
C57 C52 Fe3 134.2(11) . . ?
C52 C53 Fe3 72.2(9) . . ?
C52 C53 C54 109.0(14) . . ?
C52 C53 C58 127.0(17) . . ?
C54 C53 Fe3 74.5(10) . . ?
C54 C53 C58 123.2(17) . . ?
C58 C53 Fe3 127.9(11) . . ?
C53 C54 Fe3 67.3(9) . . ?
C53 C54 C59 128(2) . . ?
C55 C54 Fe3 74.1(9) . . ?
C55 C54 C53 107.2(13) . . ?
C55 C54 C59 123.6(19) . . ?
C59 C54 Fe3 132.4(12) . . ?
C51 C55 Fe3 68.0(8) . . ?
C51 C55 C54 107.7(14) . . ?
C51 C55 C60 126.8(19) . . ?
C54 C55 Fe3 69.4(9) . . ?
C54 C55 C60 125.5(18) . . ?
C60 C55 Fe3 129.7(13) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F1 P1 F2 179.5(14) . . ?
F1 P1 F3 96.1(13) . . ?
F1 P1 F4 84.2(13) . . ?
F1 P1 F6 87.7(13) . . ?
F2 P1 F3 83.4(11) . . ?
F2 P1 F4 95.6(12) . . ?
F2 P1 F6 92.3(13) . . ?
F4 P1 F3 76.6(12) . . ?
F5 P1 F1 87.2(14) . . ?
F5 P1 F2 93.3(10) . . ?
F5 P1 F3 169.2(15) . . ?
F5 P1 F4 114.0(16) . . ?
F5 P1 F6 88.0(14) . . ?
F6 P1 F3 81.9(11) . . ?
F6 P1 F4 156.0(14) . . ?
C61 O1 C64 108.1(19) . . ?
O1 C61 H61A 111.4 . . ?
O1 C61 H61B 111.4 . . ?
O1 C61 C62 102(2) . . ?
H61A C61 H61B 109.3 . . ?
C62 C61 H61A 111.4 . . ?
C62 C61 H61B 111.4 . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 C61 110(2) . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
C62 C63 H63A 111.6 . . ?
C62 C63 H63B 111.6 . . ?
H63A C63 H63B 109.4 . . ?
C64 C63 C62 101(2) . . ?
C64 C63 H63A 111.6 . . ?
C64 C63 H63B 111.6 . . ?
O1 C64 C63 114(2) . . ?
O1 C64 H64A 108.8 . . ?
O1 C64 H64B 108.8 . . ?
C63 C64 H64A 108.8 . . ?
C63 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?

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 C2 C3 C4 59.3(10) . . . . ?
Fe1 C2 C6 C5 -60.4(13) . . . . ?
Fe1 C3 C4 C5 58.6(11) . . . . ?
Fe1 C4 C5 C6 57.4(14) . . . . ?
Fe1 C5 C6 C2 57.6(12) . . . . ?
Fe1 C7 C8 C9 -60.3(13) . . . . ?
Fe1 C7 C11 C10 59.6(14) . . . . ?
Fe1 C8 C9 C10 -56.6(15) . . . . ?
Fe1 C9 C10 C11 -58.5(15) . . . . ?
Fe1 C10 C11 C7 -56.9(13) . . . . ?
N1 C1 N2 C7 -17(2) . . . . ?
N1 C1 N2 C19 170.2(12) . . . . ?
N1 C2 C3 Fe1 119.9(15) . . . . ?
N1 C2 C3 C4 179.2(14) . . . . ?
N1 C2 C6 Fe1 -119.3(15) . . . . ?
N1 C2 C6 C5 -179.6(15) . . . . ?
N1 C12 C13 C14 -37(2) . . . . ?
N1 C12 C13 C18 142.6(15) . . . . ?
C1 N1 C2 Fe1 -6.4(19) . . . . ?
C1 N1 C2 C3 -98.7(19) . . . . ?
C1 N1 C2 C6 83(2) . . . . ?
C1 N1 C12 C13 134.3(14) . . . . ?
C1 N2 C7 Fe1 5(2) . . . . ?
C1 N2 C7 C8 99(2) . . . . ?
C1 N2 C7 C11 -85(2) . . . . ?
C1 N2 C19 C20 -126.2(15) . . . . ?
Fe2 C27 C28 C29 -60.1(11) . . . . ?
Fe2 C27 C31 C30 59.4(11) . . . . ?
Fe2 C28 C29 C30 -58.3(11) . . . . ?
Fe2 C29 C30 C31 -56.7(12) . . . . ?
Fe2 C30 C31 C27 -55.6(11) . . . . ?
Fe2 C32 C33 C34 58.5(11) . . . . ?
Fe2 C32 C36 C35 -60.4(12) . . . . ?
Fe2 C33 C34 C35 57.6(12) . . . . ?
Fe2 C34 C35 C36 56.6(14) . . . . ?
Fe2 C35 C36 C32 57.5(11) . . . . ?
N2 C7 C8 Fe1 -120.6(17) . . . . ?
N2 C7 C8 C9 179.1(16) . . . . ?
N2 C7 C11 Fe1 120.0(16) . . . . ?
N2 C7 C11 C10 179.6(16) . . . . ?
N2 C19 C20 C21 47(2) . . . . ?
N2 C19 C20 C25 -139.3(16) . . . . ?
C2 N1 C1 N2 17(2) . . . . ?
C2 N1 C1 Fe3 -161.2(11) . . . . ?
C2 N1 C12 C13 -57.4(16) . . . . ?
C2 C3 C4 Fe1 -56.6(9) . . . . ?
C2 C3 C4 C5 2.0(16) . . . . ?
Fe3 C1 N2 C7 161.7(12) . . . . ?
Fe3 C1 N2 C19 -11.5(19) . . . . ?
Fe3 C51 C52 C53 -61.7(10) . . . . ?
Fe3 C51 C52 C57 132.1(15) . . . . ?
Fe3 C51 C55 C54 58.2(11) . . . . ?
Fe3 C51 C55 C60 -123.9(18) . . . . ?
Fe3 C52 C53 C54 -65.9(11) . . . . ?
Fe3 C52 C53 C58 124.5(16) . . . . ?
Fe3 C53 C54 C55 -63.9(11) . . . . ?
Fe3 C53 C54 C59 126.9(17) . . . . ?
Fe3 C54 C55 C51 -57.3(11) . . . . ?
Fe3 C54 C55 C60 124.8(17) . . . . ?
N3 C27 C28 Fe2 -121.8(16) . . . . ?
N3 C27 C28 C29 178.1(14) . . . . ?
N3 C27 C31 Fe2 122.3(16) . . . . ?
N3 C27 C31 C30 -178.3(14) . . . . ?
N3 C37 C38 C39 -26(2) . . . . ?
N3 C37 C38 C43 160.6(14) . . . . ?
C3 C2 C6 Fe1 62.4(10) . . . . ?
C3 C2 C6 C5 2.0(19) . . . . ?
C3 C4 C5 Fe1 -58.2(10) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
N4 C32 C33 Fe2 119.9(14) . . . . ?
N4 C32 C33 C34 178.4(13) . . . . ?
N4 C32 C36 Fe2 -118.9(15) . . . . ?
N4 C32 C36 C35 -179.3(14) . . . . ?
N4 C44 C45 C46 -141.0(13) . . . . ?
N4 C44 C45 C50 38.0(18) . . . . ?
C4 C5 C6 Fe1 -58.4(13) . . . . ?
C4 C5 C6 C2 -1(2) . . . . ?
C6 C2 C3 Fe1 -61.7(11) . . . . ?
C6 C2 C3 C4 -2.5(17) . . . . ?
C7 N2 C19 C20 59.4(16) . . . . ?
C7 C8 C9 Fe1 56.7(12) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C7 C11 Fe1 -62.5(12) . . . . ?
C8 C7 C11 C10 -3(2) . . . . ?
C8 C9 C10 Fe1 56.5(13) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C9 C10 C11 Fe1 60.0(15) . . . . ?
C9 C10 C11 C7 3(2) . . . . ?
C11 C7 C8 Fe1 62.0(13) . . . . ?
C11 C7 C8 C9 2(2) . . . . ?
C12 N1 C1 N2 -177.1(13) . . . . ?
C12 N1 C1 Fe3 4.4(16) . . . . ?
C12 N1 C2 Fe1 -173.1(10) . . . . ?
C12 N1 C2 C3 94.6(16) . . . . ?
C12 N1 C2 C6 -83.4(18) . . . . ?
C12 C13 C14 C15 179.8(18) . . . . ?
C12 C13 C18 C17 178.5(17) . . . . ?
C13 C14 C15 C16 1(3) . . . . ?
C14 C13 C18 C17 -2(2) . . . . ?
C14 C15 C16 C17 -1(4) . . . . ?
C15 C16 C17 C18 -1(4) . . . . ?
C16 C17 C18 C13 2(3) . . . . ?
C18 C13 C14 C15 0(3) . . . . ?
C19 N2 C7 Fe1 178.9(11) . . . . ?
C19 N2 C7 C8 -87.8(19) . . . . ?
C19 N2 C7 C11 89.2(19) . . . . ?
C19 C20 C21 C22 175.6(19) . . . . ?
C19 C20 C25 C24 -174.6(16) . . . . ?
C20 C21 C22 C23 -1(4) . . . . ?
C21 C20 C25 C24 0(3) . . . . ?
C21 C22 C23 C24 -1(4) . . . . ?
C22 C23 C24 C25 2(4) . . . . ?
C23 C24 C25 C20 -1(3) . . . . ?
C25 C20 C21 C22 2(3) . . . . ?
C26 N3 C27 Fe2 -10(2) . . . . ?
C26 N3 C27 C28 83(2) . . . . ?
C26 N3 C27 C31 -104(2) . . . . ?
C26 N3 C37 C38 94.9(16) . . . . ?
C26 N4 C32 Fe2 2(2) . . . . ?
C26 N4 C32 C33 -89(2) . . . . ?
C26 N4 C32 C36 92.1(19) . . . . ?
C26 N4 C44 C45 -119.1(13) . . . . ?
C27 N3 C26 Fe3 -156.1(11) . . . . ?
C27 N3 C26 N4 13(2) . . . . ?
C27 N3 C37 C38 -83.2(15) . . . . ?
C27 C28 C29 Fe2 55.9(11) . . . . ?
C27 C28 C29 C30 -2.3(18) . . . . ?
C28 C27 C31 Fe2 -63.8(11) . . . . ?
C28 C27 C31 C30 -4.4(19) . . . . ?
C28 C29 C30 Fe2 56.3(10) . . . . ?
C28 C29 C30 C31 -0.4(18) . . . . ?
C29 C30 C31 Fe2 58.6(12) . . . . ?
C29 C30 C31 C27 3.0(19) . . . . ?
C31 C27 C28 Fe2 64.3(11) . . . . ?
C31 C27 C28 C29 4.2(18) . . . . ?
C32 N4 C26 Fe3 160.5(11) . . . . ?
C32 N4 C26 N3 -9(2) . . . . ?
C32 N4 C44 C45 65.6(14) . . . . ?
C32 C33 C34 Fe2 -55.3(10) . . . . ?
C32 C33 C34 C35 2.3(18) . . . . ?
C33 C32 C36 Fe2 62.0(11) . . . . ?
C33 C32 C36 C35 1.6(19) . . . . ?
C33 C34 C35 Fe2 -57.9(11) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 Fe2 -57.6(13) . . . . ?
C34 C35 C36 C32 0(2) . . . . ?
C36 C32 C33 Fe2 -61.0(11) . . . . ?
C36 C32 C33 C34 -2.4(18) . . . . ?
C37 N3 C26 Fe3 26.2(18) . . . . ?
C37 N3 C26 N4 -164.3(14) . . . . ?
C37 N3 C27 Fe2 168.0(12) . . . . ?
C37 N3 C27 C28 -99.0(18) . . . . ?
C37 N3 C27 C31 73.8(19) . . . . ?
C37 C38 C39 C40 -174.4(16) . . . . ?
C37 C38 C43 C42 176.2(15) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
C39 C38 C43 C42 2(3) . . . . ?
C39 C40 C41 C42 -3(3) . . . . ?
C40 C41 C42 C43 4(3) . . . . ?
C41 C42 C43 C38 -4(3) . . . . ?
C43 C38 C39 C40 0(3) . . . . ?
C44 N4 C26 Fe3 -13.6(15) . . . . ?
C44 N4 C26 N3 176.5(12) . . . . ?
C44 N4 C32 Fe2 176.4(10) . . . . ?
C44 N4 C32 C33 85.6(16) . . . . ?
C44 N4 C32 C36 -93.4(17) . . . . ?
C44 C45 C46 C47 178.0(14) . . . . ?
C44 C45 C50 C49 -178.6(13) . . . . ?
C45 C46 C47 C48 2(3) . . . . ?
C46 C45 C50 C49 0(2) . . . . ?
C46 C47 C48 C49 -2(3) . . . . ?
C47 C48 C49 C50 2(3) . . . . ?
C48 C49 C50 C45 -1(2) . . . . ?
C50 C45 C46 C47 -1(2) . . . . ?
C51 C52 C53 Fe3 62.9(10) . . . . ?
C51 C52 C53 C54 -3.0(17) . . . . ?
C51 C52 C53 C58 -172.6(14) . . . . ?
C52 C51 C55 Fe3 -62.3(10) . . . . ?
C52 C51 C55 C54 -4.0(18) . . . . ?
C52 C51 C55 C60 173.8(16) . . . . ?
C52 C53 C54 Fe3 64.4(11) . . . . ?
C52 C53 C54 C55 0.5(18) . . . . ?
C52 C53 C54 C59 -168.6(16) . . . . ?
C53 C54 C55 Fe3 59.5(11) . . . . ?
C53 C54 C55 C51 2.2(18) . . . . ?
C53 C54 C55 C60 -175.7(16) . . . . ?
C55 C51 C52 Fe3 66.1(11) . . . . ?
C55 C51 C52 C53 4.4(17) . . . . ?
C55 C51 C52 C57 -161.8(14) . . . . ?
C56 C51 C52 Fe3 -125.3(15) . . . . ?
C56 C51 C52 C53 173.0(15) . . . . ?
C56 C51 C52 C57 7(2) . . . . ?
C56 C51 C55 Fe3 129.5(17) . . . . ?
C56 C51 C55 C54 -172.2(16) . . . . ?
C56 C51 C55 C60 6(3) . . . . ?
C57 C52 C53 Fe3 -130.9(15) . . . . ?
C57 C52 C53 C54 163.1(15) . . . . ?
C57 C52 C53 C58 -6(2) . . . . ?
C58 C53 C54 Fe3 -125.5(15) . . . . ?
C58 C53 C54 C55 170.6(15) . . . . ?
C58 C53 C54 C59 1(3) . . . . ?
C59 C54 C55 Fe3 -130.7(17) . . . . ?
C59 C54 C55 C51 172.0(16) . . . . ?
C59 C54 C55 C60 -6(3) . . . . ?
O1 C61 C62 C63 20(3) . . . . ?
C61 O1 C64 C63 20(3) . . . . ?
C61 C62 C63 C64 -9(3) . . . . ?
C62 C63 C64 O1 -6(3) . . . . ?
C64 O1 C61 C62 -23(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT341_i3251               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02869 Ang.  
RESPONSE: The low bond precision is a result of poor crystal 
quality as can be seen in the disorder in the PF6- anion.
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv1066
_database_code_depnum_ccdc_archive 'CCDC 2421679'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H35 Fe N2, C16 H33 Br Fe N Si2'
_chemical_formula_sum            'C47 H68 Br Fe2 N3 Si2'
_chemical_formula_weight         922.83
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.6856(11)
_cell_length_b                   17.8813(10)
_cell_length_c                   17.8666(11)
_cell_angle_alpha                111.389(4)
_cell_angle_beta                 90.280(5)
_cell_angle_gamma                107.295(5)
_cell_volume                     4700.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27363
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.88
_cell_measurement_theta_min      2.07
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.7863
_exptl_absorpt_correction_T_min  0.3479
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 1 0.0980
-6 0 -1 0.1130
0 3 -1 0.1190
2 -7 3 0.1510
-1 0 4 0.0810
1 0 -4 0.0340
-3 5 4 0.1230
1 -4 6 0.1370

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34991
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
 377 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 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12721
_reflns_number_total             20059
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)'
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         20059
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+0.4610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-C60 \\sim C59-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C60-C65 \\sim C60A-C65A
 with sigma of 0.02
 C59-C61 \\sim C59-C61A
 with sigma of 0.04
 C59-C65 \\sim C59-C65A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
 C61-C65 \\sim C61A-C65A
 with sigma of 0.04
 C63-C65 \\sim C63A-C65A
 with sigma of 0.04
 C63-C67 \\sim C63A-C67A
 with sigma of 0.02
 C61-C66 \\sim C61A-C66A
 with sigma of 0.02
 C60-C66 \\sim C60A-C66A
 with sigma of 0.04
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C62-C67 \\sim C62A-C67A
 with sigma of 0.04
 C62-C66 \\sim C62A-C66A
 with sigma of 0.04
 C65-C68 \\sim C65A-C68A
 with sigma of 0.02
 C60-C68 \\sim C60A-C68A
 with sigma of 0.04
 C62-H62 \\sim C62A-H62A
 with sigma of 0.02
 C61-H62 \\sim C61A-H62A
 with sigma of 0.04
 H62-C63 \\sim H62A-C63A
 with sigma of 0.04
 C63-C64 \\sim C63A-C64A
 with sigma of 0.02
 C64-C65 \\sim C64A-C65A
 with sigma of 0.02
 C60-C64 \\sim C60A-C64A
 with sigma of 0.04
 C64-C67 \\sim C64A-C67A
 with sigma of 0.04
 C62-C64 \\sim C62A-C64A
 with sigma of 0.04
 C64-C68 \\sim C64A-C68A
 with sigma of 0.04
 C64-H64 \\sim C64A-H64A
 with sigma of 0.02
 C63-H64 \\sim C63A-H64A
 with sigma of 0.04
 H64-C65 \\sim H64A-C65A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C61) = Uanis(C61A) = Uanis(C66) = Uanis(C66A) = Uanis(C60) = Uanis(C60A)
4. Rigid body (RIGU) restrains
 C63A, C64A, C67A, C62A, C61A, C60A, C65A, C68A, C66A, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C60, C65, C68, C64, C63, C67, C62, C61, C66, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(H59C)=Sof(H59D)=Sof(C60A)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=
 Sof(C61A)=Sof(C62A)=Sof(C63A)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=
 Sof(C64A)=Sof(C65A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(H62A)=
 Sof(H64A)=1-FVAR(1)
 Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(C64)=
 Sof(H64)=Sof(C65)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C59(H59C,H59D), C69(H69A,H69B), C12(H12A,H12B), C22(H22A,H22B)
6.b Me refined with riding coordinates:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C40(H40A,H40B,
 H40C), C66A(H66D,H66E,H66F), C67A(H67D,H67E,H67F), C68A(H68D,H68E,H68F)
6.c Aromatic/amide H refined with riding coordinates:
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56),
 C57(H57), C58(H58), C62(H62), C64(H64), C72(H72), C74(H74), C1(H1), C3(H3),
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C17(H17),
  C25(H25), C27(H27)
6.d Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,
 H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,
 H94B,H94C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe3 Fe 0.27266(4) 0.31203(3) 0.44157(4) 0.02241(14) Uani 1 1 d . . . . .
N5 N 0.1656(2) 0.33387(19) 0.3228(2) 0.0189(7) Uani 1 1 d . . . . .
N6 N 0.1528(2) 0.18988(19) 0.2951(2) 0.0205(7) Uani 1 1 d . . . . .
C48 C 0.1390(2) 0.2523(2) 0.2806(2) 0.0202(9) Uani 1 1 d . . . . .
H48 H 0.103837 0.235177 0.231381 0.024 Uiso 1 1 calc R U . . .
C49 C 0.2106(3) 0.2002(2) 0.3600(3) 0.0216(9) Uani 1 1 d . . . . .
C50 C 0.1902(3) 0.2014(2) 0.4377(3) 0.0262(10) Uani 1 1 d . . . . .
H50 H 0.135331 0.192324 0.454417 0.031 Uiso 1 1 calc R U . . .
C51 C 0.2667(3) 0.2188(3) 0.4857(3) 0.0303(10) Uani 1 1 d . . . . .
H51 H 0.272468 0.224787 0.540671 0.036 Uiso 1 1 calc R U . . .
C52 C 0.3336(3) 0.2257(2) 0.4359(3) 0.0285(10) Uani 1 1 d . . . . .
H52 H 0.391597 0.236775 0.452432 0.034 Uiso 1 1 calc R U . . .
C53 C 0.2987(3) 0.2131(3) 0.3575(3) 0.0289(10) Uani 1 1 d . . . . .
H53 H 0.328487 0.213308 0.312372 0.035 Uiso 1 1 calc R U . . .
C54 C 0.2259(3) 0.3753(2) 0.3938(3) 0.0238(9) Uani 1 1 d . . . . .
C55 C 0.3161(3) 0.4033(2) 0.3963(3) 0.0250(10) Uani 1 1 d . . . . .
H55 H 0.346903 0.400187 0.351244 0.030 Uiso 1 1 calc R U . . .
C56 C 0.3508(3) 0.4365(3) 0.4793(3) 0.0315(11) Uani 1 1 d . . . . .
H56 H 0.409328 0.458961 0.499345 0.038 Uiso 1 1 calc R U . . .
C57 C 0.2837(3) 0.4306(3) 0.5267(3) 0.0322(11) Uani 1 1 d . . . . .
H57 H 0.289327 0.448030 0.583949 0.039 Uiso 1 1 calc R U . . .
C58 C 0.2066(3) 0.3942(2) 0.4744(3) 0.0263(10) Uani 1 1 d . . . . .
H58 H 0.151463 0.384115 0.490577 0.032 Uiso 1 1 calc R U . . .
C59 C 0.1143(3) 0.1013(2) 0.2319(3) 0.0274(9) Uani 1 1 d D . . . .
H59A H 0.113808 0.059272 0.255916 0.033 Uiso 0.49(2) 1 calc R U P A 1
H59B H 0.148758 0.092484 0.186450 0.033 Uiso 0.49(2) 1 calc R U P A 1
H59C H 0.153555 0.090670 0.190855 0.033 Uiso 0.51(2) 1 calc R U P A 2
H59D H 0.108527 0.060219 0.258226 0.033 Uiso 0.51(2) 1 calc R U P A 2
C60 C 0.0237(7) 0.0885(15) 0.2003(10) 0.0296(10) Uani 0.49(2) 1 d D . P A 1
C61 C -0.0404(7) 0.0769(10) 0.2498(8) 0.0296(10) Uani 0.49(2) 1 d D . P A 1
C62 C -0.1228(7) 0.0662(11) 0.2225(9) 0.030(2) Uani 0.49(2) 1 d D . P A 1
H62 H -0.166273 0.056190 0.255199 0.036 Uiso 0.49(2) 1 calc DR U P A 1
C63 C -0.1430(7) 0.0699(9) 0.1490(9) 0.031(2) Uani 0.49(2) 1 d D . P A 1
C64 C -0.0797(9) 0.0828(9) 0.1003(8) 0.031(2) Uani 0.49(2) 1 d D . P A 1
H64 H -0.093320 0.084856 0.049582 0.038 Uiso 0.49(2) 1 calc DR U P A 1
C65 C 0.0041(8) 0.0928(13) 0.1255(9) 0.033(3) Uani 0.49(2) 1 d D . P A 1
C66 C -0.0233(9) 0.0788(8) 0.3339(8) 0.0296(10) Uani 0.49(2) 1 d D . P A 1
H66A H 0.036702 0.086542 0.345546 0.044 Uiso 0.49(2) 1 calc R U P A 1
H66B H -0.037824 0.125807 0.373821 0.044 Uiso 0.49(2) 1 calc R U P A 1
H66C H -0.057870 0.025139 0.336662 0.044 Uiso 0.49(2) 1 calc R U P A 1
C67 C -0.2322(7) 0.0610(10) 0.1217(10) 0.043(3) Uani 0.49(2) 1 d D . P A 1
H67A H -0.234581 0.065211 0.068573 0.065 Uiso 0.49(2) 1 calc R U P A 1
H67B H -0.270519 0.005816 0.117627 0.065 Uiso 0.49(2) 1 calc R U P A 1
H67C H -0.249590 0.106325 0.161058 0.065 Uiso 0.49(2) 1 calc R U P A 1
C68 C 0.0707(9) 0.1080(9) 0.0691(8) 0.032(2) Uani 0.49(2) 1 d D . P A 1
H68A H 0.126080 0.113851 0.093562 0.048 Uiso 0.49(2) 1 calc R U P A 1
H68B H 0.054979 0.059890 0.016705 0.048 Uiso 0.49(2) 1 calc R U P A 1
H68C H 0.073731 0.160034 0.060892 0.048 Uiso 0.49(2) 1 calc R U P A 1
C69 C 0.1426(3) 0.3914(2) 0.2889(3) 0.0240(9) Uani 1 1 d . . . . .
H69A H 0.187926 0.409860 0.257797 0.029 Uiso 1 1 calc R U . . .
H69B H 0.140439 0.442585 0.334556 0.029 Uiso 1 1 calc R U . . .
C70 C 0.0596(3) 0.3522(2) 0.2348(3) 0.0220(9) Uani 1 1 d . . . . .
C71 C 0.0566(3) 0.3356(2) 0.1522(3) 0.0229(9) Uani 1 1 d . . . . .
C72 C -0.0225(3) 0.3051(2) 0.1061(3) 0.0253(9) Uani 1 1 d . . . . .
H72 H -0.024795 0.292433 0.049504 0.030 Uiso 1 1 calc R U . . .
C73 C -0.0977(3) 0.2927(2) 0.1395(3) 0.0248(9) Uani 1 1 d . . . . .
C74 C -0.0931(3) 0.3082(2) 0.2213(3) 0.0251(9) Uani 1 1 d . . . . .
H74 H -0.143966 0.299162 0.245190 0.030 Uiso 1 1 calc R U . . .
C75 C -0.0163(3) 0.3367(2) 0.2696(3) 0.0230(9) Uani 1 1 d . . . . .
C76 C 0.1350(3) 0.3522(3) 0.1113(3) 0.0354(11) Uani 1 1 d . . . . .
H76A H 0.119102 0.329140 0.052462 0.053 Uiso 1 1 calc R U . . .
H76B H 0.172882 0.324734 0.124251 0.053 Uiso 1 1 calc R U . . .
H76C H 0.163963 0.413417 0.130475 0.053 Uiso 1 1 calc R U . . .
C77 C -0.1809(3) 0.2666(3) 0.0879(3) 0.0380(12) Uani 1 1 d . . . . .
H77A H -0.186952 0.315571 0.078775 0.057 Uiso 1 1 calc R U . . .
H77B H -0.227571 0.245609 0.115680 0.057 Uiso 1 1 calc R U . . .
H77C H -0.182099 0.221597 0.035649 0.057 Uiso 1 1 calc R U . . .
C78 C -0.0158(3) 0.3519(3) 0.3586(3) 0.0304(10) Uani 1 1 d . . . . .
H78A H 0.002968 0.309290 0.369199 0.046 Uiso 1 1 calc R U . . .
H78B H -0.073000 0.347590 0.373383 0.046 Uiso 1 1 calc R U . . .
H78C H 0.022988 0.408637 0.390917 0.046 Uiso 1 1 calc R U . . .
C1 C 0.3497(2) 0.7334(2) 0.3847(2) 0.0173(8) Uani 1 1 d . . . . .
H1 H 0.386756 0.743023 0.346573 0.021 Uiso 1 1 calc R U . . .
Fe1 Fe 0.20943(4) 0.70117(3) 0.50793(4) 0.01829(13) Uani 1 1 d . . . . .
N2 N 0.3466(2) 0.80228(19) 0.4446(2) 0.0179(7) Uani 1 1 d . . . . .
C2 C 0.2417(2) 0.6235(2) 0.4125(2) 0.0172(8) Uani 1 1 d . . . . .
N3 N 0.3083(2) 0.65247(19) 0.3699(2) 0.0188(7) Uani 1 1 d . . . . .
C3 C 0.2519(3) 0.6005(2) 0.4796(3) 0.0216(9) Uani 1 1 d . . . . .
H3 H 0.302991 0.599309 0.502033 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1712(3) 0.5796(2) 0.5066(3) 0.0235(9) Uani 1 1 d . . . . .
H4 H 0.159144 0.562917 0.551131 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1117(3) 0.5881(2) 0.4554(3) 0.0208(9) Uani 1 1 d . . . . .
H5 H 0.053077 0.577852 0.460005 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1549(3) 0.6146(2) 0.3957(3) 0.0202(9) Uani 1 1 d . . . . .
H6 H 0.130571 0.624365 0.353334 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2912(3) 0.8040(2) 0.5052(3) 0.0209(9) Uani 1 1 d . . . . .
C8 C 0.3083(3) 0.7988(2) 0.5809(3) 0.0242(9) Uani 1 1 d . . . . .
H8 H 0.359653 0.795965 0.601111 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2349(3) 0.7986(2) 0.6208(3) 0.0261(9) Uani 1 1 d . . . . .
H9 H 0.227814 0.794410 0.672010 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1737(3) 0.8059(2) 0.5701(3) 0.0257(10) Uani 1 1 d . . . . .
H10 H 0.118730 0.807587 0.582155 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2079(3) 0.8103(2) 0.4989(3) 0.0224(9) Uani 1 1 d . . . . .
H11 H 0.181039 0.816354 0.455443 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3255(3) 0.5842(2) 0.2991(3) 0.0221(9) Uani 1 1 d . . . . .
H12A H 0.325105 0.536536 0.315041 0.027 Uiso 1 1 calc R U . . .
H12B H 0.279223 0.562466 0.254126 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4082(3) 0.6136(2) 0.2693(2) 0.0198(8) Uani 1 1 d . . . . .
C14 C 0.4835(3) 0.6262(2) 0.3146(3) 0.0237(9) Uani 1 1 d . . . . .
C15 C 0.5602(3) 0.6552(2) 0.2877(3) 0.0244(9) Uani 1 1 d . . . . .
H15 H 0.611289 0.664138 0.318289 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5641(3) 0.6715(3) 0.2175(3) 0.0266(10) Uani 1 1 d . . . . .
C17 C 0.4893(3) 0.6585(3) 0.1735(3) 0.0272(10) Uani 1 1 d . . . . .
H17 H 0.491350 0.669951 0.125487 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4106(3) 0.6288(2) 0.1982(3) 0.0239(9) Uani 1 1 d . . . . .
C19 C 0.4835(3) 0.6114(3) 0.3928(3) 0.0299(10) Uani 1 1 d . . . . .
H19A H 0.461982 0.652243 0.433423 0.045 Uiso 1 1 calc R U . . .
H19B H 0.541287 0.618780 0.412539 0.045 Uiso 1 1 calc R U . . .
H19C H 0.447082 0.553644 0.382943 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6482(3) 0.7016(3) 0.1892(3) 0.0390(12) Uani 1 1 d . . . . .
H20A H 0.689163 0.743967 0.235807 0.058 Uiso 1 1 calc R U . . .
H20B H 0.641593 0.726962 0.150322 0.058 Uiso 1 1 calc R U . . .
H20C H 0.668629 0.653328 0.163117 0.058 Uiso 1 1 calc R U . . .
C21 C 0.3310(3) 0.6159(3) 0.1477(3) 0.0331(11) Uani 1 1 d . . . . .
H21A H 0.296044 0.556107 0.127755 0.050 Uiso 1 1 calc R U . . .
H21B H 0.346117 0.632292 0.101674 0.050 Uiso 1 1 calc R U . . .
H21C H 0.299144 0.651062 0.181111 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3937(2) 0.8860(2) 0.4405(3) 0.0215(9) Uani 1 1 d . . . . .
H22A H 0.400242 0.931245 0.494788 0.026 Uiso 1 1 calc R U . . .
H22B H 0.359485 0.896808 0.402601 0.026 Uiso 1 1 calc R U . . .
C23 C 0.4797(2) 0.8914(2) 0.4136(3) 0.0200(9) Uani 1 1 d . . . . .
C24 C 0.5451(3) 0.8981(2) 0.4685(3) 0.0212(9) Uani 1 1 d . . . . .
C25 C 0.6270(3) 0.9094(2) 0.4461(3) 0.0248(9) Uani 1 1 d . . . . .
H25 H 0.671346 0.913892 0.482657 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6449(3) 0.9143(3) 0.3722(3) 0.0271(10) Uani 1 1 d . . . . .
C27 C 0.5791(3) 0.9056(3) 0.3189(3) 0.0315(10) Uani 1 1 d . . . . .
H27 H 0.590594 0.908042 0.267665 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4964(3) 0.8933(3) 0.3379(3) 0.0248(9) Uani 1 1 d . . . . .
C29 C 0.5297(3) 0.8942(3) 0.5499(3) 0.0254(9) Uani 1 1 d . . . . .
H29A H 0.499483 0.933841 0.577749 0.038 Uiso 1 1 calc R U . . .
H29B H 0.583925 0.909808 0.582327 0.038 Uiso 1 1 calc R U . . .
H29C H 0.495438 0.836500 0.542764 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7342(3) 0.9306(3) 0.3511(3) 0.0421(13) Uani 1 1 d . . . . .
H30A H 0.768109 0.989353 0.383770 0.063 Uiso 1 1 calc R U . . .
H30B H 0.733610 0.921059 0.293479 0.063 Uiso 1 1 calc R U . . .
H30C H 0.759032 0.891924 0.362384 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4283(3) 0.8835(3) 0.2762(3) 0.0335(11) Uani 1 1 d . . . . .
H31A H 0.376797 0.838844 0.275362 0.050 Uiso 1 1 calc R U . . .
H31B H 0.447477 0.868042 0.222471 0.050 Uiso 1 1 calc R U . . .
H31C H 0.416429 0.937134 0.290413 0.050 Uiso 1 1 calc R U . . .
Br1 Br 0.19980(3) 0.76108(3) 0.28296(3) 0.02746(11) Uani 1 1 d . . . . .
Fe2 Fe 0.06043(4) 0.78332(3) 0.26967(4) 0.02063(14) Uani 1 1 d . . . . .
Si1 Si -0.02202(9) 0.59516(7) 0.15389(8) 0.0317(3) Uani 1 1 d . . . . .
N1 N -0.0227(2) 0.6703(2) 0.2474(2) 0.0253(8) Uani 1 1 d . . . . .
Si2 Si -0.07756(8) 0.64888(7) 0.31997(8) 0.0255(3) Uani 1 1 d . . . . .
C32 C 0.1317(3) 0.9244(3) 0.2760(3) 0.0272(10) Uani 1 1 d . . . . .
C33 C 0.0992(3) 0.9310(2) 0.3500(3) 0.0264(10) Uani 1 1 d . . . . .
C34 C 0.0100(3) 0.8964(2) 0.3343(3) 0.0256(10) Uani 1 1 d . . . . .
C35 C -0.0127(3) 0.8677(2) 0.2494(3) 0.0261(10) Uani 1 1 d . . . . .
C36 C 0.0620(3) 0.8835(3) 0.2128(3) 0.0290(10) Uani 1 1 d . . . . .
C37 C 0.2231(3) 0.9563(3) 0.2655(3) 0.0400(13) Uani 1 1 d . . . . .
H37A H 0.257904 0.945107 0.301901 0.060 Uiso 1 1 calc R U . . .
H37B H 0.239883 1.017425 0.278522 0.060 Uiso 1 1 calc R U . . .
H37C H 0.231117 0.927102 0.209269 0.060 Uiso 1 1 calc R U . . .
C38 C 0.1518(3) 0.9706(3) 0.4313(3) 0.0370(12) Uani 1 1 d . . . . .
H38A H 0.121011 0.947595 0.468773 0.056 Uiso 1 1 calc R U . . .
H38B H 0.163632 1.032185 0.452509 0.056 Uiso 1 1 calc R U . . .
H38C H 0.205276 0.957973 0.425769 0.056 Uiso 1 1 calc R U . . .
C39 C -0.0501(3) 0.9014(3) 0.3967(3) 0.0350(11) Uani 1 1 d . . . . .
H39A H -0.098834 0.849285 0.377705 0.053 Uiso 1 1 calc R U . . .
H39B H -0.069603 0.950193 0.405489 0.053 Uiso 1 1 calc R U . . .
H39C H -0.021254 0.907994 0.447727 0.053 Uiso 1 1 calc R U . . .
C40 C -0.1023(3) 0.8304(3) 0.2065(3) 0.0393(12) Uani 1 1 d . . . . .
H40A H -0.142258 0.826096 0.245894 0.059 Uiso 1 1 calc R U . . .
H40B H -0.112336 0.867077 0.180557 0.059 Uiso 1 1 calc R U . . .
H40C H -0.110185 0.773790 0.165207 0.059 Uiso 1 1 calc R U . . .
C41 C 0.0672(4) 0.8706(3) 0.1252(3) 0.0451(14) Uani 1 1 d . . . . .
H41A H 0.117083 0.853776 0.108150 0.068 Uiso 1 1 calc R U . . .
H41B H 0.071860 0.923690 0.118397 0.068 Uiso 1 1 calc R U . . .
H41C H 0.016141 0.826117 0.091856 0.068 Uiso 1 1 calc R U . . .
C42 C -0.1317(4) 0.5225(3) 0.1053(3) 0.0528(15) Uani 1 1 d . . . . .
H42A H -0.128357 0.480018 0.052988 0.079 Uiso 1 1 calc R U . . .
H42B H -0.165623 0.555666 0.096745 0.079 Uiso 1 1 calc R U . . .
H42C H -0.158129 0.494001 0.140705 0.079 Uiso 1 1 calc R U . . .
C43 C 0.0458(4) 0.5305(3) 0.1592(3) 0.0412(13) Uani 1 1 d . . . . .
H43A H 0.104069 0.567816 0.180620 0.062 Uiso 1 1 calc R U . . .
H43B H 0.044875 0.489117 0.104796 0.062 Uiso 1 1 calc R U . . .
H43C H 0.024202 0.500601 0.194934 0.062 Uiso 1 1 calc R U . . .
C44 C 0.0221(4) 0.6469(3) 0.0821(3) 0.0465(14) Uani 1 1 d . . . . .
H44A H -0.013079 0.679772 0.075296 0.070 Uiso 1 1 calc R U . . .
H44B H 0.022315 0.603229 0.029415 0.070 Uiso 1 1 calc R U . . .
H44C H 0.080055 0.684735 0.103895 0.070 Uiso 1 1 calc R U . . .
C45 C -0.0195(3) 0.7225(3) 0.4233(3) 0.0286(10) Uani 1 1 d . . . . .
H45A H 0.032175 0.709599 0.431781 0.043 Uiso 1 1 calc R U . . .
H45B H -0.055808 0.714926 0.464709 0.043 Uiso 1 1 calc R U . . .
H45C H -0.004509 0.781260 0.427437 0.043 Uiso 1 1 calc R U . . .
C46 C -0.1862(3) 0.6584(3) 0.3141(3) 0.0377(12) Uani 1 1 d . . . . .
H46A H -0.182622 0.711272 0.307379 0.057 Uiso 1 1 calc R U . . .
H46B H -0.210352 0.658788 0.364082 0.057 Uiso 1 1 calc R U . . .
H46C H -0.222509 0.610125 0.267725 0.057 Uiso 1 1 calc R U . . .
C47 C -0.0952(3) 0.5389(3) 0.3186(3) 0.0344(11) Uani 1 1 d . . . . .
H47A H -0.124831 0.533165 0.364411 0.052 Uiso 1 1 calc R U . . .
H47B H -0.040507 0.529961 0.322864 0.052 Uiso 1 1 calc R U . . .
H47C H -0.129492 0.496652 0.267747 0.052 Uiso 1 1 calc R U . . .
Br2 Br 0.30731(3) 0.28481(4) 0.18446(3) 0.04749(16) Uani 1 1 d . . . . .
Fe4 Fe 0.43736(4) 0.27622(4) 0.11523(4) 0.02217(14) Uani 1 1 d . . . . .
Si3 Si 0.56405(8) 0.32866(7) 0.26965(7) 0.0241(3) Uani 1 1 d . . . . .
Si4 Si 0.48523(8) 0.14176(7) 0.16154(8) 0.0283(3) Uani 1 1 d . . . . .
N4 N 0.5017(2) 0.2476(2) 0.1873(2) 0.0221(8) Uani 1 1 d . . . . .
C79 C 0.4064(3) 0.3373(3) 0.0280(3) 0.0286(10) Uani 1 1 d . . . . .
C80 C 0.4956(3) 0.3623(3) 0.0452(3) 0.0291(10) Uani 1 1 d . . . . .
C81 C 0.5214(3) 0.2892(3) 0.0124(3) 0.0290(10) Uani 1 1 d . . . . .
C82 C 0.4470(3) 0.2180(3) -0.0236(3) 0.0290(10) Uani 1 1 d . . . . .
C83 C 0.3759(3) 0.2484(3) -0.0137(3) 0.0285(10) Uani 1 1 d . . . . .
C84 C 0.3541(3) 0.3954(3) 0.0485(3) 0.0452(14) Uani 1 1 d . . . . .
H84A H 0.366580 0.430452 0.016083 0.068 Uiso 1 1 calc R U . . .
H84B H 0.367466 0.432007 0.106215 0.068 Uiso 1 1 calc R U . . .
H84C H 0.293923 0.361715 0.036575 0.068 Uiso 1 1 calc R U . . .
C85 C 0.5529(4) 0.4526(3) 0.0794(3) 0.0472(14) Uani 1 1 d . . . . .
H85A H 0.532207 0.484832 0.127949 0.071 Uiso 1 1 calc R U . . .
H85B H 0.553600 0.477685 0.038870 0.071 Uiso 1 1 calc R U . . .
H85C H 0.610304 0.454155 0.093722 0.071 Uiso 1 1 calc R U . . .
C86 C 0.6102(3) 0.2872(3) 0.0177(3) 0.0434(13) Uani 1 1 d . . . . .
H86A H 0.649646 0.342005 0.022131 0.065 Uiso 1 1 calc R U . . .
H86B H 0.616838 0.242301 -0.031148 0.065 Uiso 1 1 calc R U . . .
H86C H 0.622154 0.275822 0.065504 0.065 Uiso 1 1 calc R U . . .
C87 C 0.4436(4) 0.1280(3) -0.0724(3) 0.0445(13) Uani 1 1 d . . . . .
H87A H 0.500596 0.123591 -0.069840 0.067 Uiso 1 1 calc R U . . .
H87B H 0.421590 0.112148 -0.128882 0.067 Uiso 1 1 calc R U . . .
H87C H 0.406307 0.089839 -0.050045 0.067 Uiso 1 1 calc R U . . .
C88 C 0.2851(3) 0.1941(3) -0.0446(3) 0.0443(13) Uani 1 1 d . . . . .
H88A H 0.279907 0.161487 -0.103011 0.067 Uiso 1 1 calc R U . . .
H88B H 0.249171 0.230381 -0.034492 0.067 Uiso 1 1 calc R U . . .
H88C H 0.267184 0.155056 -0.016581 0.067 Uiso 1 1 calc R U . . .
C89 C 0.6763(3) 0.3307(3) 0.2762(3) 0.0388(12) Uani 1 1 d . . . . .
H89A H 0.708186 0.376919 0.326299 0.058 Uiso 1 1 calc R U . . .
H89B H 0.701437 0.339801 0.229493 0.058 Uiso 1 1 calc R U . . .
H89C H 0.678404 0.276565 0.276321 0.058 Uiso 1 1 calc R U . . .
C90 C 0.5649(4) 0.4334(3) 0.2700(3) 0.0495(15) Uani 1 1 d . . . . .
H90A H 0.589108 0.477726 0.323565 0.074 Uiso 1 1 calc R U . . .
H90B H 0.506838 0.431407 0.257424 0.074 Uiso 1 1 calc R U . . .
H90C H 0.599123 0.446174 0.229063 0.074 Uiso 1 1 calc R U . . .
C91 C 0.5287(3) 0.3285(3) 0.3688(3) 0.0353(11) Uani 1 1 d . . . . .
H91A H 0.471712 0.333251 0.371360 0.053 Uiso 1 1 calc R U . . .
H91B H 0.567898 0.376680 0.413177 0.053 Uiso 1 1 calc R U . . .
H91C H 0.528107 0.275521 0.373671 0.053 Uiso 1 1 calc R U . . .
C92 C 0.4958(4) 0.1127(3) 0.2509(4) 0.0602(18) Uani 1 1 d . . . . .
H92A H 0.552811 0.143794 0.280552 0.090 Uiso 1 1 calc R U . . .
H92B H 0.486275 0.051595 0.232127 0.090 Uiso 1 1 calc R U . . .
H92C H 0.453882 0.127487 0.286729 0.090 Uiso 1 1 calc R U . . .
C93 C 0.5631(4) 0.1043(3) 0.0936(4) 0.0482(14) Uani 1 1 d . . . . .
H93A H 0.550016 0.043001 0.078146 0.072 Uiso 1 1 calc R U . . .
H93B H 0.620530 0.133680 0.122541 0.072 Uiso 1 1 calc R U . . .
H93C H 0.559098 0.116579 0.044850 0.072 Uiso 1 1 calc R U . . .
C94 C 0.3756(3) 0.0767(3) 0.1101(3) 0.0450(13) Uani 1 1 d . . . . .
H94A H 0.335153 0.085922 0.149391 0.068 Uiso 1 1 calc R U . . .
H94B H 0.371069 0.016562 0.087804 0.068 Uiso 1 1 calc R U . . .
H94C H 0.362858 0.093495 0.066136 0.068 Uiso 1 1 calc R U . . .
C60A C 0.0304(7) 0.0855(15) 0.1902(9) 0.0296(10) Uani 0.51(2) 1 d D . P A 2
C66A C -0.0343(8) 0.0658(7) 0.3120(8) 0.0296(10) Uani 0.51(2) 1 d D . P A 2
H66D H -0.090493 0.055081 0.329951 0.044 Uiso 0.51(2) 1 calc R U P A 2
H66E H -0.012452 0.019681 0.308529 0.044 Uiso 0.51(2) 1 calc R U P A 2
H66F H 0.004131 0.119640 0.350821 0.044 Uiso 0.51(2) 1 calc R U P A 2
C61A C -0.0406(6) 0.0707(10) 0.2296(8) 0.0296(10) Uani 0.51(2) 1 d D . P A 2
C62A C -0.1184(7) 0.0613(10) 0.1924(11) 0.040(3) Uani 0.51(2) 1 d D . P A 2
C63A C -0.1254(9) 0.0667(8) 0.1178(11) 0.041(3) Uani 0.51(2) 1 d D . P A 2
C67A C -0.2119(9) 0.0541(13) 0.0794(15) 0.077(5) Uani 0.51(2) 1 d D . P A 2
H67D H -0.207111 0.059711 0.026942 0.116 Uiso 0.51(2) 1 calc R U P A 2
H67E H -0.249891 -0.002565 0.071458 0.116 Uiso 0.51(2) 1 calc R U P A 2
H67F H -0.234841 0.097019 0.115034 0.116 Uiso 0.51(2) 1 calc R U P A 2
C64A C -0.0535(10) 0.0837(10) 0.0807(10) 0.048(3) Uani 0.51(2) 1 d D . P A 2
C65A C 0.0252(9) 0.0924(12) 0.1149(9) 0.036(3) Uani 0.51(2) 1 d D . P A 2
C68A C 0.1021(11) 0.1106(14) 0.0714(10) 0.058(4) Uani 0.51(2) 1 d D . P A 2
H68D H 0.152247 0.114897 0.103589 0.087 Uiso 0.51(2) 1 calc R U P A 2
H68E H 0.093338 0.064522 0.018211 0.087 Uiso 0.51(2) 1 calc R U P A 2
H68F H 0.110480 0.164186 0.064460 0.087 Uiso 0.51(2) 1 calc R U P A 2
H62A H -0.166(3) 0.057(8) 0.221(4) 0.070 Uiso 0.51(2) 1 d D U P A 2
H64A H -0.058(3) 0.092(7) 0.031(3) 0.070 Uiso 0.51(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe3 C49 1.955(4) . ?
Fe3 C50 2.023(4) . ?
Fe3 C51 2.066(4) . ?
Fe3 C52 2.062(4) . ?
Fe3 C53 2.025(4) . ?
Fe3 C54 1.960(4) . ?
Fe3 C55 2.027(4) . ?
Fe3 C56 2.069(4) . ?
Fe3 C57 2.062(4) . ?
Fe3 C58 2.015(4) . ?
N5 C48 1.305(5) . ?
N5 C54 1.425(5) . ?
N5 C69 1.502(4) . ?
N6 C48 1.315(5) . ?
N6 C49 1.427(5) . ?
N6 C59 1.510(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.424(6) . ?
C49 C53 1.422(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.421(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.436(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.427(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.434(6) . ?
C54 C58 1.417(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.426(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.409(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.413(6) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C59 C60 1.532(10) . ?
C59 C60A 1.482(10) . ?
C60 C61 1.406(11) . ?
C60 C65 1.410(11) . ?
C61 C62 1.391(10) . ?
C61 C66 1.514(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(13) . ?
C63 C64 1.391(14) . ?
C63 C67 1.509(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.406(12) . ?
C65 C68 1.536(13) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.502(6) . ?
C70 C71 1.394(6) . ?
C70 C75 1.411(6) . ?
C71 C72 1.397(6) . ?
C71 C76 1.506(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.385(6) . ?
C73 C74 1.382(6) . ?
C73 C77 1.510(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(6) . ?
C75 C78 1.512(6) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C1 H1 0.9500 . ?
C1 N2 1.321(5) . ?
C1 N3 1.328(5) . ?
Fe1 C2 1.962(4) . ?
Fe1 C3 2.024(4) . ?
Fe1 C4 2.066(4) . ?
Fe1 C5 2.066(4) . ?
Fe1 C6 2.031(4) . ?
Fe1 C7 1.954(4) . ?
Fe1 C8 2.019(4) . ?
Fe1 C9 2.067(4) . ?
Fe1 C10 2.062(4) . ?
Fe1 C11 2.024(4) . ?
N2 C7 1.424(5) . ?
N2 C22 1.498(5) . ?
C2 N3 1.427(5) . ?
C2 C3 1.426(5) . ?
C2 C6 1.427(5) . ?
N3 C12 1.504(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.434(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.422(6) . ?
C7 C11 1.435(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.428(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.415(6) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.498(6) . ?
C13 C14 1.405(6) . ?
C13 C18 1.392(6) . ?
C14 C15 1.389(6) . ?
C14 C19 1.512(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C16 C17 1.384(6) . ?
C16 C20 1.508(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(6) . ?
C18 C21 1.512(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.503(5) . ?
C23 C24 1.413(5) . ?
C23 C28 1.392(6) . ?
C24 C25 1.403(6) . ?
C24 C29 1.501(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(6) . ?
C26 C27 1.385(6) . ?
C26 C30 1.508(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(6) . ?
C28 C31 1.506(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Br1 Fe2 2.4972(7) . ?
Fe2 N1 1.976(3) . ?
Fe2 C32 2.408(4) . ?
Fe2 C33 2.380(4) . ?
Fe2 C34 2.335(4) . ?
Fe2 C35 2.320(4) . ?
Fe2 C36 2.353(4) . ?
Si1 N1 1.724(4) . ?
Si1 C42 1.881(5) . ?
Si1 C43 1.867(5) . ?
Si1 C44 1.875(5) . ?
N1 Si2 1.682(4) . ?
Si2 C45 1.880(5) . ?
Si2 C46 1.877(5) . ?
Si2 C47 1.890(4) . ?
C32 C33 1.411(6) . ?
C32 C36 1.429(6) . ?
C32 C37 1.499(6) . ?
C33 C34 1.414(6) . ?
C33 C38 1.500(6) . ?
C34 C35 1.421(6) . ?
C34 C39 1.499(6) . ?
C35 C36 1.412(6) . ?
C35 C40 1.513(6) . ?
C36 C41 1.505(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
Br2 Fe4 2.5196(8) . ?
Fe4 N4 1.966(3) . ?
Fe4 C79 2.335(4) . ?
Fe4 C80 2.325(4) . ?
Fe4 C81 2.354(5) . ?
Fe4 C82 2.342(5) . ?
Fe4 C83 2.332(4) . ?
Si3 N4 1.697(4) . ?
Si3 C89 1.865(5) . ?
Si3 C90 1.868(4) . ?
Si3 C91 1.870(5) . ?
Si4 N4 1.709(3) . ?
Si4 C92 1.872(5) . ?
Si4 C93 1.884(5) . ?
Si4 C94 1.867(5) . ?
C79 C80 1.416(6) . ?
C79 C83 1.412(6) . ?
C79 C84 1.497(6) . ?
C80 C81 1.420(6) . ?
C80 C85 1.500(6) . ?
C81 C82 1.425(6) . ?
C81 C86 1.497(6) . ?
C82 C83 1.432(6) . ?
C82 C87 1.507(6) . ?
C83 C88 1.506(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C60A C61A 1.388(11) . ?
C60A C65A 1.399(11) . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C66A C61A 1.510(11) . ?
C61A C62A 1.391(10) . ?
C62A C63A 1.379(14) . ?
C62A H62A 0.946(18) . ?
C63A C67A 1.513(12) . ?
C63A C64A 1.382(15) . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C64A C65A 1.386(12) . ?
C64A H64A 0.953(18) . ?
C65A C68A 1.518(13) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?

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
C49 Fe3 C50 41.91(17) . . ?
C49 Fe3 C51 69.59(17) . . ?
C49 Fe3 C52 69.32(17) . . ?
C49 Fe3 C53 41.84(17) . . ?
C49 Fe3 C54 95.36(17) . . ?
C49 Fe3 C55 114.19(18) . . ?
C49 Fe3 C56 154.03(19) . . ?
C49 Fe3 C57 154.46(18) . . ?
C49 Fe3 C58 114.77(17) . . ?
C50 Fe3 C51 40.67(17) . . ?
C50 Fe3 C52 68.71(17) . . ?
C50 Fe3 C53 70.04(18) . . ?
C50 Fe3 C55 152.08(17) . . ?
C50 Fe3 C56 163.79(19) . . ?
C50 Fe3 C57 125.37(19) . . ?
C51 Fe3 C56 131.49(18) . . ?
C52 Fe3 C51 40.71(18) . . ?
C52 Fe3 C56 114.89(18) . . ?
C52 Fe3 C57 132.44(18) . . ?
C53 Fe3 C51 69.32(18) . . ?
C53 Fe3 C52 40.87(17) . . ?
C53 Fe3 C55 101.33(19) . . ?
C53 Fe3 C56 123.7(2) . . ?
C53 Fe3 C57 162.9(2) . . ?
C54 Fe3 C50 115.28(17) . . ?
C54 Fe3 C51 155.18(18) . . ?
C54 Fe3 C52 152.70(19) . . ?
C54 Fe3 C53 112.99(18) . . ?
C54 Fe3 C55 42.11(17) . . ?
C54 Fe3 C56 69.40(17) . . ?
C54 Fe3 C57 69.35(18) . . ?
C54 Fe3 C58 41.75(17) . . ?
C55 Fe3 C51 162.13(18) . . ?
C55 Fe3 C52 122.59(18) . . ?
C55 Fe3 C56 40.73(17) . . ?
C55 Fe3 C57 68.52(19) . . ?
C57 Fe3 C51 116.24(18) . . ?
C57 Fe3 C56 39.88(19) . . ?
C58 Fe3 C50 104.35(18) . . ?
C58 Fe3 C51 125.86(19) . . ?
C58 Fe3 C52 165.34(19) . . ?
C58 Fe3 C53 150.64(18) . . ?
C58 Fe3 C55 69.70(18) . . ?
C58 Fe3 C56 68.16(18) . . ?
C58 Fe3 C57 40.55(17) . . ?
C48 N5 C54 124.9(3) . . ?
C48 N5 C69 118.9(3) . . ?
C54 N5 C69 115.5(3) . . ?
C48 N6 C49 125.0(3) . . ?
C48 N6 C59 117.4(3) . . ?
C49 N6 C59 116.9(3) . . ?
N5 C48 N6 130.6(4) . . ?
N5 C48 H48 114.7 . . ?
N6 C48 H48 114.7 . . ?
N6 C49 Fe3 121.8(2) . . ?
C50 C49 Fe3 71.6(2) . . ?
C50 C49 N6 125.9(4) . . ?
C53 C49 Fe3 71.7(2) . . ?
C53 C49 N6 124.7(4) . . ?
C53 C49 C50 109.4(4) . . ?
Fe3 C50 H50 127.5 . . ?
C49 C50 Fe3 66.5(2) . . ?
C49 C50 H50 126.2 . . ?
C51 C50 Fe3 71.3(2) . . ?
C51 C50 C49 107.6(4) . . ?
C51 C50 H50 126.2 . . ?
Fe3 C51 H51 127.8 . . ?
C50 C51 Fe3 68.0(2) . . ?
C50 C51 H51 126.2 . . ?
C50 C51 C52 107.5(4) . . ?
C52 C51 Fe3 69.5(2) . . ?
C52 C51 H51 126.2 . . ?
Fe3 C52 H52 128.0 . . ?
C51 C52 Fe3 69.8(2) . . ?
C51 C52 H52 125.6 . . ?
C53 C52 Fe3 68.2(2) . . ?
C53 C52 C51 108.7(4) . . ?
C53 C52 H52 125.6 . . ?
Fe3 C53 H53 127.4 . . ?
C49 C53 Fe3 66.5(2) . . ?
C49 C53 C52 106.7(4) . . ?
C49 C53 H53 126.7 . . ?
C52 C53 Fe3 71.0(3) . . ?
C52 C53 H53 126.7 . . ?
N5 C54 Fe3 122.0(3) . . ?
N5 C54 C55 126.2(4) . . ?
C55 C54 Fe3 71.4(2) . . ?
C58 C54 Fe3 71.2(2) . . ?
C58 C54 N5 125.6(4) . . ?
C58 C54 C55 108.2(4) . . ?
Fe3 C55 H55 127.2 . . ?
C54 C55 Fe3 66.5(2) . . ?
C54 C55 H55 126.6 . . ?
C56 C55 Fe3 71.2(2) . . ?
C56 C55 C54 106.8(4) . . ?
C56 C55 H55 126.6 . . ?
Fe3 C56 H56 128.0 . . ?
C55 C56 Fe3 68.0(2) . . ?
C55 C56 H56 125.7 . . ?
C57 C56 Fe3 69.8(2) . . ?
C57 C56 C55 108.6(4) . . ?
C57 C56 H56 125.7 . . ?
Fe3 C57 H57 127.5 . . ?
C56 C57 Fe3 70.3(3) . . ?
C56 C57 H57 125.8 . . ?
C56 C57 C58 108.4(4) . . ?
C58 C57 Fe3 67.9(2) . . ?
C58 C57 H57 125.8 . . ?
Fe3 C58 H58 126.9 . . ?
C54 C58 Fe3 67.1(2) . . ?
C54 C58 H58 126.0 . . ?
C57 C58 Fe3 71.5(2) . . ?
C57 C58 C54 108.0(4) . . ?
C57 C58 H58 126.0 . . ?
N6 C59 H59A 109.7 . . ?
N6 C59 H59B 109.7 . . ?
N6 C59 H59C 108.7 . . ?
N6 C59 H59D 108.7 . . ?
N6 C59 C60 109.9(9) . . ?
H59A C59 H59B 108.2 . . ?
H59C C59 H59D 107.6 . . ?
C60 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
C60A C59 N6 114.2(9) . . ?
C60A C59 H59C 108.7 . . ?
C60A C59 H59D 108.7 . . ?
C61 C60 C59 118.7(9) . . ?
C61 C60 C65 119.5(8) . . ?
C65 C60 C59 121.8(9) . . ?
C60 C61 C66 122.8(9) . . ?
C62 C61 C60 119.5(9) . . ?
C62 C61 C66 117.7(9) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.6(10) . . ?
C63 C62 H62 119.2 . . ?
C62 C63 C64 119.2(9) . . ?
C62 C63 C67 120.9(10) . . ?
C64 C63 C67 119.8(10) . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.7(9) . . ?
C65 C64 H64 119.7 . . ?
C60 C65 C68 122.8(9) . . ?
C64 C65 C60 119.5(10) . . ?
C64 C65 C68 117.7(9) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 H69A 108.6 . . ?
N5 C69 H69B 108.6 . . ?
N5 C69 C70 114.6(3) . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
C71 C70 C69 121.0(4) . . ?
C71 C70 C75 119.8(4) . . ?
C75 C70 C69 119.0(4) . . ?
C70 C71 C72 118.4(4) . . ?
C70 C71 C76 122.7(4) . . ?
C72 C71 C76 118.8(4) . . ?
C71 C72 H72 118.6 . . ?
C73 C72 C71 122.8(4) . . ?
C73 C72 H72 118.6 . . ?
C72 C73 C77 120.3(4) . . ?
C74 C73 C72 117.6(4) . . ?
C74 C73 C77 122.0(4) . . ?
C73 C74 H74 119.0 . . ?
C73 C74 C75 122.1(4) . . ?
C75 C74 H74 119.0 . . ?
C70 C75 C78 121.5(4) . . ?
C74 C75 C70 119.2(4) . . ?
C74 C75 C78 119.3(4) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N2 C1 H1 115.3 . . ?
N2 C1 N3 129.3(4) . . ?
N3 C1 H1 115.3 . . ?
C2 Fe1 C3 41.89(16) . . ?
C2 Fe1 C4 69.31(16) . . ?
C2 Fe1 C5 69.23(16) . . ?
C2 Fe1 C6 41.83(16) . . ?
C2 Fe1 C8 113.83(17) . . ?
C2 Fe1 C9 153.49(17) . . ?
C2 Fe1 C10 154.17(17) . . ?
C2 Fe1 C11 114.39(16) . . ?
C3 Fe1 C4 40.67(16) . . ?
C3 Fe1 C5 68.64(16) . . ?
C3 Fe1 C6 70.12(16) . . ?
C3 Fe1 C9 124.29(17) . . ?
C3 Fe1 C10 163.51(17) . . ?
C4 Fe1 C5 40.33(16) . . ?
C4 Fe1 C9 116.14(17) . . ?
C5 Fe1 C9 132.92(17) . . ?
C6 Fe1 C4 69.05(16) . . ?
C6 Fe1 C5 40.95(16) . . ?
C6 Fe1 C9 163.96(17) . . ?
C6 Fe1 C10 124.21(17) . . ?
C7 Fe1 C2 95.04(16) . . ?
C7 Fe1 C3 114.88(17) . . ?
C7 Fe1 C4 154.91(17) . . ?
C7 Fe1 C5 152.64(17) . . ?
C7 Fe1 C6 112.73(17) . . ?
C7 Fe1 C8 41.89(17) . . ?
C7 Fe1 C9 69.54(17) . . ?
C7 Fe1 C10 69.31(17) . . ?
C7 Fe1 C11 42.24(16) . . ?
C8 Fe1 C3 103.32(17) . . ?
C8 Fe1 C4 125.59(17) . . ?
C8 Fe1 C5 165.01(16) . . ?
C8 Fe1 C6 150.00(17) . . ?
C8 Fe1 C9 40.66(17) . . ?
C8 Fe1 C10 68.56(17) . . ?
C8 Fe1 C11 70.13(17) . . ?
C10 Fe1 C4 131.97(17) . . ?
C10 Fe1 C5 115.62(17) . . ?
C10 Fe1 C9 40.46(16) . . ?
C11 Fe1 C3 152.10(17) . . ?
C11 Fe1 C4 162.17(17) . . ?
C11 Fe1 C5 122.97(16) . . ?
C11 Fe1 C6 101.54(16) . . ?
C11 Fe1 C9 68.99(17) . . ?
C11 Fe1 C10 40.51(16) . . ?
C1 N2 C7 125.4(3) . . ?
C1 N2 C22 117.2(3) . . ?
C7 N2 C22 116.4(3) . . ?
N3 C2 Fe1 122.4(3) . . ?
C3 C2 Fe1 71.4(2) . . ?
C3 C2 N3 125.2(3) . . ?
C3 C2 C6 109.5(3) . . ?
C6 C2 Fe1 71.7(2) . . ?
C6 C2 N3 125.4(4) . . ?
C1 N3 C2 124.9(3) . . ?
C1 N3 C12 119.6(3) . . ?
C2 N3 C12 115.3(3) . . ?
Fe1 C3 H3 127.1 . . ?
C2 C3 Fe1 66.7(2) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 Fe1 71.3(2) . . ?
C4 C3 C2 107.2(4) . . ?
C4 C3 H3 126.4 . . ?
Fe1 C4 H4 127.8 . . ?
C3 C4 Fe1 68.1(2) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.3(4) . . ?
C5 C4 Fe1 69.8(2) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 127.9 . . ?
C4 C5 Fe1 69.8(2) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 C6 108.7(4) . . ?
C6 C5 Fe1 68.2(2) . . ?
C6 C5 H5 125.6 . . ?
Fe1 C6 H6 127.3 . . ?
C2 C6 Fe1 66.5(2) . . ?
C2 C6 C5 106.3(3) . . ?
C2 C6 H6 126.8 . . ?
C5 C6 Fe1 70.8(2) . . ?
C5 C6 H6 126.8 . . ?
N2 C7 Fe1 122.6(3) . . ?
N2 C7 C11 125.0(4) . . ?
C8 C7 Fe1 71.5(2) . . ?
C8 C7 N2 126.2(4) . . ?
C8 C7 C11 108.8(4) . . ?
C11 C7 Fe1 71.5(2) . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 66.6(2) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 71.5(2) . . ?
C9 C8 C7 107.7(4) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 127.9 . . ?
C8 C9 Fe1 67.8(2) . . ?
C8 C9 H9 126.2 . . ?
C8 C9 C10 107.6(4) . . ?
C10 C9 Fe1 69.6(2) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 127.9 . . ?
C9 C10 Fe1 70.0(2) . . ?
C9 C10 H10 125.4 . . ?
C11 C10 Fe1 68.3(2) . . ?
C11 C10 C9 109.2(4) . . ?
C11 C10 H10 125.4 . . ?
Fe1 C11 H11 127.3 . . ?
C7 C11 Fe1 66.3(2) . . ?
C7 C11 H11 126.7 . . ?
C10 C11 Fe1 71.2(2) . . ?
C10 C11 C7 106.6(4) . . ?
C10 C11 H11 126.7 . . ?
N3 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 N3 113.5(3) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C14 C13 C12 118.9(4) . . ?
C18 C13 C12 120.6(4) . . ?
C18 C13 C14 120.4(4) . . ?
C13 C14 C19 121.9(4) . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 C19 119.3(4) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C20 120.5(4) . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 C20 120.8(4) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 118.9(4) . . ?
C13 C18 C21 121.9(4) . . ?
C17 C18 C21 119.1(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
N2 C22 H22A 108.8 . . ?
N2 C22 H22B 108.8 . . ?
N2 C22 C23 113.9(3) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C24 C23 C22 118.3(4) . . ?
C28 C23 C22 121.6(4) . . ?
C28 C23 C24 120.1(4) . . ?
C23 C24 C29 121.9(4) . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 C29 119.4(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(4) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 118.3(4) . . ?
C25 C26 C30 120.8(4) . . ?
C27 C26 C30 121.0(5) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.2(4) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C27 119.0(4) . . ?
C23 C28 C31 122.2(4) . . ?
C27 C28 C31 118.8(4) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 Fe2 Br1 103.59(10) . . ?
N1 Fe2 C32 164.46(15) . . ?
N1 Fe2 C33 145.44(16) . . ?
N1 Fe2 C34 114.29(15) . . ?
N1 Fe2 C35 107.44(15) . . ?
N1 Fe2 C36 130.04(16) . . ?
C32 Fe2 Br1 90.17(10) . . ?
C33 Fe2 Br1 99.61(11) . . ?
C33 Fe2 C32 34.29(15) . . ?
C34 Fe2 Br1 133.39(11) . . ?
C34 Fe2 C32 57.84(15) . . ?
C34 Fe2 C33 34.88(15) . . ?
C34 Fe2 C36 58.76(16) . . ?
C35 Fe2 Br1 147.54(11) . . ?
C35 Fe2 C32 57.93(15) . . ?
C35 Fe2 C33 58.19(15) . . ?
C35 Fe2 C34 35.54(15) . . ?
C35 Fe2 C36 35.16(16) . . ?
C36 Fe2 Br1 114.32(12) . . ?
C36 Fe2 C32 34.90(15) . . ?
C36 Fe2 C33 58.02(15) . . ?
N1 Si1 C42 112.1(2) . . ?
N1 Si1 C43 112.2(2) . . ?
N1 Si1 C44 110.7(2) . . ?
C43 Si1 C42 109.3(2) . . ?
C43 Si1 C44 106.3(3) . . ?
C44 Si1 C42 105.9(3) . . ?
Si1 N1 Fe2 113.9(2) . . ?
Si2 N1 Fe2 121.3(2) . . ?
Si2 N1 Si1 124.2(2) . . ?
N1 Si2 C45 110.52(19) . . ?
N1 Si2 C46 112.6(2) . . ?
N1 Si2 C47 115.1(2) . . ?
C45 Si2 C47 104.6(2) . . ?
C46 Si2 C45 108.4(2) . . ?
C46 Si2 C47 105.0(2) . . ?
C33 C32 Fe2 71.8(2) . . ?
C33 C32 C36 107.8(4) . . ?
C33 C32 C37 126.1(4) . . ?
C36 C32 Fe2 70.5(2) . . ?
C36 C32 C37 126.1(4) . . ?
C37 C32 Fe2 124.3(3) . . ?
C32 C33 Fe2 74.0(2) . . ?
C32 C33 C34 108.6(4) . . ?
C32 C33 C38 124.7(4) . . ?
C34 C33 Fe2 70.8(2) . . ?
C34 C33 C38 126.7(4) . . ?
C38 C33 Fe2 122.5(3) . . ?
C33 C34 Fe2 74.3(2) . . ?
C33 C34 C35 107.5(4) . . ?
C33 C34 C39 126.1(4) . . ?
C35 C34 Fe2 71.7(2) . . ?
C35 C34 C39 125.8(4) . . ?
C39 C34 Fe2 126.6(3) . . ?
C34 C35 Fe2 72.8(2) . . ?
C34 C35 C40 125.4(4) . . ?
C36 C35 Fe2 73.7(2) . . ?
C36 C35 C34 108.6(4) . . ?
C36 C35 C40 126.0(4) . . ?
C40 C35 Fe2 121.8(3) . . ?
C32 C36 Fe2 74.6(2) . . ?
C32 C36 C41 125.6(5) . . ?
C35 C36 Fe2 71.1(2) . . ?
C35 C36 C32 107.5(4) . . ?
C35 C36 C41 126.5(5) . . ?
C41 C36 Fe2 125.9(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 Fe4 Br2 102.00(11) . . ?
N4 Fe4 C79 160.85(15) . . ?
N4 Fe4 C80 125.51(15) . . ?
N4 Fe4 C81 106.22(15) . . ?
N4 Fe4 C82 117.02(15) . . ?
N4 Fe4 C83 150.34(15) . . ?
C79 Fe4 Br2 93.22(11) . . ?
C79 Fe4 C81 58.82(15) . . ?
C79 Fe4 C82 58.92(15) . . ?
C80 Fe4 Br2 122.09(12) . . ?
C80 Fe4 C79 35.38(15) . . ?
C80 Fe4 C81 35.33(15) . . ?
C80 Fe4 C82 58.89(15) . . ?
C80 Fe4 C83 58.89(15) . . ?
C81 Fe4 Br2 151.73(10) . . ?
C82 Fe4 Br2 128.54(12) . . ?
C82 Fe4 C81 35.33(15) . . ?
C83 Fe4 Br2 96.24(11) . . ?
C83 Fe4 C79 35.21(15) . . ?
C83 Fe4 C81 59.01(16) . . ?
C83 Fe4 C82 35.68(15) . . ?
N4 Si3 C89 113.5(2) . . ?
N4 Si3 C90 111.2(2) . . ?
N4 Si3 C91 114.3(2) . . ?
C89 Si3 C90 107.2(3) . . ?
C89 Si3 C91 105.4(2) . . ?
C90 Si3 C91 104.7(2) . . ?
N4 Si4 C92 113.5(2) . . ?
N4 Si4 C93 111.8(2) . . ?
N4 Si4 C94 111.5(2) . . ?
C92 Si4 C93 106.0(3) . . ?
C94 Si4 C92 104.7(3) . . ?
C94 Si4 C93 108.9(3) . . ?
Si3 N4 Fe4 117.56(17) . . ?
Si3 N4 Si4 126.8(2) . . ?
Si4 N4 Fe4 115.56(18) . . ?
C80 C79 Fe4 71.9(2) . . ?
C80 C79 C84 125.8(4) . . ?
C83 C79 Fe4 72.3(2) . . ?
C83 C79 C80 108.1(4) . . ?
C83 C79 C84 126.0(4) . . ?
C84 C79 Fe4 122.9(3) . . ?
C79 C80 Fe4 72.7(2) . . ?
C79 C80 C81 108.6(4) . . ?
C79 C80 C85 124.6(4) . . ?
C81 C80 Fe4 73.4(2) . . ?
C81 C80 C85 126.0(4) . . ?
C85 C80 Fe4 127.9(3) . . ?
C80 C81 Fe4 71.2(3) . . ?
C80 C81 C82 107.5(4) . . ?
C80 C81 C86 126.1(4) . . ?
C82 C81 Fe4 71.9(3) . . ?
C82 C81 C86 126.3(4) . . ?
C86 C81 Fe4 120.5(3) . . ?
C81 C82 Fe4 72.8(3) . . ?
C81 C82 C83 107.8(4) . . ?
C81 C82 C87 126.5(5) . . ?
C83 C82 Fe4 71.8(3) . . ?
C83 C82 C87 125.3(4) . . ?
C87 C82 Fe4 126.5(3) . . ?
C79 C83 Fe4 72.5(2) . . ?
C79 C83 C82 108.0(4) . . ?
C79 C83 C88 126.8(4) . . ?
C82 C83 Fe4 72.5(3) . . ?
C82 C83 C88 125.2(4) . . ?
C88 C83 Fe4 121.9(3) . . ?
C79 C84 H84A 109.5 . . ?
C79 C84 H84B 109.5 . . ?
C79 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si3 C89 H89A 109.5 . . ?
Si3 C89 H89B 109.5 . . ?
Si3 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si3 C90 H90A 109.5 . . ?
Si3 C90 H90B 109.5 . . ?
Si3 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si3 C91 H91A 109.5 . . ?
Si3 C91 H91B 109.5 . . ?
Si3 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si4 C92 H92A 109.5 . . ?
Si4 C92 H92B 109.5 . . ?
Si4 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si4 C93 H93A 109.5 . . ?
Si4 C93 H93B 109.5 . . ?
Si4 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si4 C94 H94A 109.5 . . ?
Si4 C94 H94B 109.5 . . ?
Si4 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C61A C60A C59 119.1(8) . . ?
C61A C60A C65A 121.3(9) . . ?
C65A C60A C59 119.5(9) . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C61A C66A H66D 109.5 . . ?
C61A C66A H66E 109.5 . . ?
C61A C66A H66F 109.5 . . ?
C60A C61A C66A 121.2(8) . . ?
C60A C61A C62A 118.9(9) . . ?
C62A C61A C66A 119.9(9) . . ?
C61A C62A H62A 119(3) . . ?
C63A C62A C61A 120.9(10) . . ?
C63A C62A H62A 120(3) . . ?
C62A C63A C67A 118.6(12) . . ?
C62A C63A C64A 119.1(9) . . ?
C64A C63A C67A 122.2(11) . . ?
C63A C67A H67D 109.5 . . ?
C63A C67A H67E 109.5 . . ?
C63A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C63A C64A C65A 122.0(10) . . ?
C63A C64A H64A 119(3) . . ?
C65A C64A H64A 119(3) . . ?
C60A C65A C68A 122.3(10) . . ?
C64A C65A C60A 117.8(10) . . ?
C64A C65A C68A 119.9(10) . . ?
C65A C68A H68D 109.5 . . ?
C65A C68A H68E 109.5 . . ?
C65A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?

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
Fe3 C49 C50 C51 -59.7(3) . . . . ?
Fe3 C49 C53 C52 59.9(3) . . . . ?
Fe3 C50 C51 C52 -58.4(3) . . . . ?
Fe3 C51 C52 C53 -57.1(3) . . . . ?
Fe3 C52 C53 C49 -57.0(3) . . . . ?
Fe3 C54 C55 C56 -60.1(3) . . . . ?
Fe3 C54 C58 C57 60.1(3) . . . . ?
Fe3 C55 C56 C57 -58.1(3) . . . . ?
Fe3 C56 C57 C58 -57.3(3) . . . . ?
Fe3 C57 C58 C54 -57.3(3) . . . . ?
N5 C54 C55 Fe3 -116.6(4) . . . . ?
N5 C54 C55 C56 -176.7(3) . . . . ?
N5 C54 C58 Fe3 116.4(4) . . . . ?
N5 C54 C58 C57 176.5(3) . . . . ?
N5 C69 C70 C71 -112.6(4) . . . . ?
N5 C69 C70 C75 71.2(5) . . . . ?
N6 C49 C50 Fe3 -116.4(4) . . . . ?
N6 C49 C50 C51 -176.1(4) . . . . ?
N6 C49 C53 Fe3 116.5(4) . . . . ?
N6 C49 C53 C52 176.3(3) . . . . ?
N6 C59 C60 C61 -75.2(15) . . . . ?
N6 C59 C60 C65 101.2(19) . . . . ?
N6 C59 C60A C61A -78.0(15) . . . . ?
N6 C59 C60A C65A 96.9(17) . . . . ?
C48 N5 C54 Fe3 -3.6(6) . . . . ?
C48 N5 C54 C55 85.9(5) . . . . ?
C48 N5 C54 C58 -92.5(5) . . . . ?
C48 N5 C69 C70 29.9(5) . . . . ?
C48 N6 C49 Fe3 3.9(6) . . . . ?
C48 N6 C49 C50 93.3(5) . . . . ?
C48 N6 C49 C53 -84.9(5) . . . . ?
C48 N6 C59 C60 -42.2(7) . . . . ?
C48 N6 C59 C60A -35.2(8) . . . . ?
C49 N6 C48 N5 -7.3(7) . . . . ?
C49 N6 C59 C60 146.1(6) . . . . ?
C49 N6 C59 C60A 153.2(6) . . . . ?
C49 C50 C51 Fe3 56.7(2) . . . . ?
C49 C50 C51 C52 -1.7(4) . . . . ?
C50 C49 C53 Fe3 -62.0(3) . . . . ?
C50 C49 C53 C52 -2.2(4) . . . . ?
C50 C51 C52 Fe3 57.5(3) . . . . ?
C50 C51 C52 C53 0.3(4) . . . . ?
C51 C52 C53 Fe3 58.1(3) . . . . ?
C51 C52 C53 C49 1.1(4) . . . . ?
C53 C49 C50 Fe3 62.1(3) . . . . ?
C53 C49 C50 C51 2.4(4) . . . . ?
C54 N5 C48 N6 7.1(7) . . . . ?
C54 N5 C69 C70 -159.1(4) . . . . ?
C54 C55 C56 Fe3 57.1(3) . . . . ?
C54 C55 C56 C57 -1.0(4) . . . . ?
C55 C54 C58 Fe3 -62.2(3) . . . . ?
C55 C54 C58 C57 -2.1(4) . . . . ?
C55 C56 C57 Fe3 57.0(3) . . . . ?
C55 C56 C57 C58 -0.3(4) . . . . ?
C56 C57 C58 Fe3 58.8(3) . . . . ?
C56 C57 C58 C54 1.5(4) . . . . ?
C58 C54 C55 Fe3 62.1(3) . . . . ?
C58 C54 C55 C56 1.9(4) . . . . ?
C59 N6 C48 N5 -178.2(4) . . . . ?
C59 N6 C49 Fe3 174.9(3) . . . . ?
C59 N6 C49 C50 -95.7(4) . . . . ?
C59 N6 C49 C53 86.0(5) . . . . ?
C59 C60 C61 C62 179.2(17) . . . . ?
C59 C60 C61 C66 2(2) . . . . ?
C59 C60 C65 C64 -178.3(16) . . . . ?
C59 C60 C65 C68 2(3) . . . . ?
C59 C60A C61A C66A -3(2) . . . . ?
C59 C60A C61A C62A 175.9(17) . . . . ?
C59 C60A C65A C64A -175.1(15) . . . . ?
C59 C60A C65A C68A 4(3) . . . . ?
C60 C61 C62 C63 -2(2) . . . . ?
C61 C60 C65 C64 -2(3) . . . . ?
C61 C60 C65 C68 178.1(14) . . . . ?
C61 C62 C63 C64 1.3(19) . . . . ?
C61 C62 C63 C67 -178.0(15) . . . . ?
C62 C63 C64 C65 -0.5(18) . . . . ?
C63 C64 C65 C60 1(2) . . . . ?
C63 C64 C65 C68 -179.2(12) . . . . ?
C65 C60 C61 C62 3(2) . . . . ?
C65 C60 C61 C66 -174.8(16) . . . . ?
C66 C61 C62 C63 175.2(11) . . . . ?
C67 C63 C64 C65 178.8(14) . . . . ?
C69 N5 C48 N6 177.1(4) . . . . ?
C69 N5 C54 Fe3 -174.0(3) . . . . ?
C69 N5 C54 C55 -84.4(5) . . . . ?
C69 N5 C54 C58 97.2(4) . . . . ?
C69 C70 C71 C72 -175.2(3) . . . . ?
C69 C70 C71 C76 2.5(6) . . . . ?
C69 C70 C75 C74 173.8(3) . . . . ?
C69 C70 C75 C78 -5.1(5) . . . . ?
C70 C71 C72 C73 1.6(6) . . . . ?
C71 C70 C75 C74 -2.5(5) . . . . ?
C71 C70 C75 C78 178.6(3) . . . . ?
C71 C72 C73 C74 -2.6(6) . . . . ?
C71 C72 C73 C77 174.9(4) . . . . ?
C72 C73 C74 C75 1.1(6) . . . . ?
C73 C74 C75 C70 1.5(6) . . . . ?
C73 C74 C75 C78 -179.6(4) . . . . ?
C75 C70 C71 C72 1.1(5) . . . . ?
C75 C70 C71 C76 178.8(4) . . . . ?
C76 C71 C72 C73 -176.2(4) . . . . ?
C77 C73 C74 C75 -176.4(4) . . . . ?
C1 N2 C7 Fe1 0.0(5) . . . . ?
C1 N2 C7 C8 90.0(5) . . . . ?
C1 N2 C7 C11 -89.3(5) . . . . ?
C1 N2 C22 C23 -42.4(5) . . . . ?
C1 N3 C12 C13 19.7(5) . . . . ?
Fe1 C2 N3 C1 -6.5(5) . . . . ?
Fe1 C2 N3 C12 179.0(3) . . . . ?
Fe1 C2 C3 C4 60.1(3) . . . . ?
Fe1 C2 C6 C5 -60.0(3) . . . . ?
Fe1 C3 C4 C5 58.4(3) . . . . ?
Fe1 C4 C5 C6 57.2(3) . . . . ?
Fe1 C5 C6 C2 57.2(3) . . . . ?
Fe1 C7 C8 C9 -59.9(3) . . . . ?
Fe1 C7 C11 C10 60.1(3) . . . . ?
Fe1 C8 C9 C10 -58.4(3) . . . . ?
Fe1 C9 C10 C11 -57.1(3) . . . . ?
Fe1 C10 C11 C7 -57.0(2) . . . . ?
N2 C1 N3 C2 8.6(6) . . . . ?
N2 C1 N3 C12 -177.1(4) . . . . ?
N2 C7 C8 Fe1 -117.3(4) . . . . ?
N2 C7 C8 C9 -177.2(3) . . . . ?
N2 C7 C11 Fe1 117.3(4) . . . . ?
N2 C7 C11 C10 177.4(3) . . . . ?
N2 C22 C23 C24 -73.2(5) . . . . ?
N2 C22 C23 C28 109.4(4) . . . . ?
C2 N3 C12 C13 -165.4(3) . . . . ?
C2 C3 C4 Fe1 -57.2(3) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
N3 C1 N2 C7 -5.0(6) . . . . ?
N3 C1 N2 C22 -173.5(4) . . . . ?
N3 C2 C3 Fe1 117.0(4) . . . . ?
N3 C2 C3 C4 177.1(4) . . . . ?
N3 C2 C6 Fe1 -117.2(4) . . . . ?
N3 C2 C6 C5 -177.1(3) . . . . ?
N3 C12 C13 C14 74.9(4) . . . . ?
N3 C12 C13 C18 -104.5(4) . . . . ?
C3 C2 N3 C1 -95.6(5) . . . . ?
C3 C2 N3 C12 89.9(5) . . . . ?
C3 C2 C6 Fe1 61.7(3) . . . . ?
C3 C2 C6 C5 1.8(4) . . . . ?
C3 C4 C5 Fe1 -57.3(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 Fe1 -58.2(3) . . . . ?
C4 C5 C6 C2 -1.0(4) . . . . ?
C6 C2 N3 C1 83.1(5) . . . . ?
C6 C2 N3 C12 -91.4(4) . . . . ?
C6 C2 C3 Fe1 -61.9(3) . . . . ?
C6 C2 C3 C4 -1.8(4) . . . . ?
C7 N2 C22 C23 148.1(4) . . . . ?
C7 C8 C9 Fe1 56.9(3) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C8 C7 C11 Fe1 -62.1(3) . . . . ?
C8 C7 C11 C10 -2.0(4) . . . . ?
C8 C9 C10 Fe1 57.3(3) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 Fe1 58.1(3) . . . . ?
C9 C10 C11 C7 1.1(4) . . . . ?
C11 C7 C8 Fe1 62.1(3) . . . . ?
C11 C7 C8 C9 2.2(4) . . . . ?
C12 C13 C14 C15 -178.6(4) . . . . ?
C12 C13 C14 C19 -0.3(6) . . . . ?
C12 C13 C18 C17 178.2(4) . . . . ?
C12 C13 C18 C21 -0.5(6) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C13 C18 C17 -1.2(6) . . . . ?
C14 C13 C18 C21 180.0(4) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C14 C15 C16 C20 -179.0(4) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C13 1.1(6) . . . . ?
C16 C17 C18 C21 179.9(4) . . . . ?
C18 C13 C14 C15 0.8(6) . . . . ?
C18 C13 C14 C19 179.2(4) . . . . ?
C19 C14 C15 C16 -178.7(4) . . . . ?
C20 C16 C17 C18 178.6(4) . . . . ?
C22 N2 C7 Fe1 168.6(3) . . . . ?
C22 N2 C7 C8 -101.4(4) . . . . ?
C22 N2 C7 C11 79.3(5) . . . . ?
C22 C23 C24 C25 -175.3(3) . . . . ?
C22 C23 C24 C29 4.0(5) . . . . ?
C22 C23 C28 C27 174.6(4) . . . . ?
C22 C23 C28 C31 -4.8(6) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C23 C28 C27 -2.7(6) . . . . ?
C24 C23 C28 C31 177.9(4) . . . . ?
C24 C25 C26 C27 -1.6(6) . . . . ?
C24 C25 C26 C30 177.2(4) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C27 C28 C23 1.2(6) . . . . ?
C26 C27 C28 C31 -179.3(4) . . . . ?
C28 C23 C24 C25 2.1(5) . . . . ?
C28 C23 C24 C29 -178.5(3) . . . . ?
C29 C24 C25 C26 -179.3(3) . . . . ?
C30 C26 C27 C28 -177.8(4) . . . . ?
Fe2 N1 Si2 C45 -23.7(3) . . . . ?
Fe2 N1 Si2 C46 97.8(3) . . . . ?
Fe2 N1 Si2 C47 -141.9(2) . . . . ?
Fe2 C32 C33 C34 -62.8(3) . . . . ?
Fe2 C32 C33 C38 118.8(4) . . . . ?
Fe2 C32 C36 C35 64.0(3) . . . . ?
Fe2 C32 C36 C41 -123.4(4) . . . . ?
Fe2 C33 C34 C35 -64.4(3) . . . . ?
Fe2 C33 C34 C39 124.2(4) . . . . ?
Fe2 C34 C35 C36 -65.5(3) . . . . ?
Fe2 C34 C35 C40 117.2(4) . . . . ?
Fe2 C35 C36 C32 -66.3(3) . . . . ?
Fe2 C35 C36 C41 121.2(4) . . . . ?
Si1 N1 Si2 C45 147.2(2) . . . . ?
Si1 N1 Si2 C46 -91.4(3) . . . . ?
Si1 N1 Si2 C47 28.9(3) . . . . ?
C32 C33 C34 Fe2 64.8(3) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C32 C33 C34 C39 -171.0(4) . . . . ?
C33 C32 C36 Fe2 -62.4(3) . . . . ?
C33 C32 C36 C35 1.6(4) . . . . ?
C33 C32 C36 C41 174.2(4) . . . . ?
C33 C34 C35 Fe2 66.2(3) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C33 C34 C35 C40 -176.6(4) . . . . ?
C34 C35 C36 Fe2 65.0(3) . . . . ?
C34 C35 C36 C32 -1.4(4) . . . . ?
C34 C35 C36 C41 -173.9(4) . . . . ?
C36 C32 C33 Fe2 61.6(3) . . . . ?
C36 C32 C33 C34 -1.2(4) . . . . ?
C36 C32 C33 C38 -179.7(4) . . . . ?
C37 C32 C33 Fe2 -119.6(4) . . . . ?
C37 C32 C33 C34 177.6(4) . . . . ?
C37 C32 C33 C38 -0.9(6) . . . . ?
C37 C32 C36 Fe2 118.8(4) . . . . ?
C37 C32 C36 C35 -177.2(4) . . . . ?
C37 C32 C36 C41 -4.6(6) . . . . ?
C38 C33 C34 Fe2 -116.8(4) . . . . ?
C38 C33 C34 C35 178.8(4) . . . . ?
C38 C33 C34 C39 7.4(6) . . . . ?
C39 C34 C35 Fe2 -122.4(4) . . . . ?
C39 C34 C35 C36 172.1(4) . . . . ?
C39 C34 C35 C40 -5.2(6) . . . . ?
C40 C35 C36 Fe2 -117.8(4) . . . . ?
C40 C35 C36 C32 175.9(4) . . . . ?
C40 C35 C36 C41 3.4(6) . . . . ?
C42 Si1 N1 Fe2 -141.6(2) . . . . ?
C42 Si1 N1 Si2 47.0(3) . . . . ?
C43 Si1 N1 Fe2 95.0(2) . . . . ?
C43 Si1 N1 Si2 -76.4(3) . . . . ?
C44 Si1 N1 Fe2 -23.6(3) . . . . ?
C44 Si1 N1 Si2 165.0(3) . . . . ?
Fe4 C79 C80 C81 65.2(3) . . . . ?
Fe4 C79 C80 C85 -124.5(5) . . . . ?
Fe4 C79 C83 C82 -64.3(3) . . . . ?
Fe4 C79 C83 C88 117.1(4) . . . . ?
Fe4 C80 C81 C82 63.2(3) . . . . ?
Fe4 C80 C81 C86 -114.5(5) . . . . ?
Fe4 C81 C82 C83 63.7(3) . . . . ?
Fe4 C81 C82 C87 -123.1(4) . . . . ?
Fe4 C82 C83 C79 64.3(3) . . . . ?
Fe4 C82 C83 C88 -117.1(4) . . . . ?
C79 C80 C81 Fe4 -64.7(3) . . . . ?
C79 C80 C81 C82 -1.5(5) . . . . ?
C79 C80 C81 C86 -179.2(4) . . . . ?
C80 C79 C83 Fe4 63.4(3) . . . . ?
C80 C79 C83 C82 -0.9(5) . . . . ?
C80 C79 C83 C88 -179.5(4) . . . . ?
C80 C81 C82 Fe4 -62.7(3) . . . . ?
C80 C81 C82 C83 1.0(5) . . . . ?
C80 C81 C82 C87 174.2(4) . . . . ?
C81 C82 C83 Fe4 -64.4(3) . . . . ?
C81 C82 C83 C79 -0.1(5) . . . . ?
C81 C82 C83 C88 178.5(4) . . . . ?
C83 C79 C80 Fe4 -63.7(3) . . . . ?
C83 C79 C80 C81 1.5(5) . . . . ?
C83 C79 C80 C85 171.8(4) . . . . ?
C84 C79 C80 Fe4 117.9(5) . . . . ?
C84 C79 C80 C81 -176.9(4) . . . . ?
C84 C79 C80 C85 -6.6(8) . . . . ?
C84 C79 C83 Fe4 -118.2(5) . . . . ?
C84 C79 C83 C82 177.5(4) . . . . ?
C84 C79 C83 C88 -1.1(7) . . . . ?
C85 C80 C81 Fe4 125.2(5) . . . . ?
C85 C80 C81 C82 -171.7(4) . . . . ?
C85 C80 C81 C86 10.7(7) . . . . ?
C86 C81 C82 Fe4 114.9(5) . . . . ?
C86 C81 C82 C83 178.7(4) . . . . ?
C86 C81 C82 C87 -8.1(7) . . . . ?
C87 C82 C83 Fe4 122.3(4) . . . . ?
C87 C82 C83 C79 -173.4(4) . . . . ?
C87 C82 C83 C88 5.2(7) . . . . ?
C89 Si3 N4 Fe4 -125.6(2) . . . . ?
C89 Si3 N4 Si4 57.2(3) . . . . ?
C90 Si3 N4 Fe4 -4.7(3) . . . . ?
C90 Si3 N4 Si4 178.0(3) . . . . ?
C91 Si3 N4 Fe4 113.5(2) . . . . ?
C91 Si3 N4 Si4 -63.8(3) . . . . ?
C92 Si4 N4 Fe4 -148.7(3) . . . . ?
C92 Si4 N4 Si3 28.6(4) . . . . ?
C93 Si4 N4 Fe4 91.5(3) . . . . ?
C93 Si4 N4 Si3 -91.2(3) . . . . ?
C94 Si4 N4 Fe4 -30.7(3) . . . . ?
C94 Si4 N4 Si3 146.6(3) . . . . ?
C60A C61A C62A C63A -0.2(19) . . . . ?
C66A C61A C62A C63A 179.0(11) . . . . ?
C61A C60A C65A C64A 0(3) . . . . ?
C61A C60A C65A C68A 178.5(15) . . . . ?
C61A C62A C63A C67A 178.8(15) . . . . ?
C61A C62A C63A C64A -2(2) . . . . ?
C62A C63A C64A C65A 2(2) . . . . ?
C63A C64A C65A C60A -2(2) . . . . ?
C63A C64A C65A C68A 179.7(14) . . . . ?
C67A C63A C64A C65A -177.9(16) . . . . ?
C65A C60A C61A C66A -178.1(16) . . . . ?
C65A C60A C61A C62A 1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
