# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_i2830
_database_code_depnum_ccdc_archive 'CCDC 2183320'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_i2830               
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check
RESPONSE: This is the key feature of the present structure, the OH group is blocked by steric hinderence
;
# Added during the CSD deposition process: Friday 01 July 2022 09:24 AM
# end Validation Reply Form

_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 Br Fe O'
_chemical_formula_sum            'C23 H19 Br Fe O'
_chemical_formula_weight         447.14
_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'
O O 0.0106 0.0060 '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                   8.4213(3)
_cell_length_b                   15.4832(9)
_cell_length_c                   14.0343(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.125(3)
_cell_angle_gamma                90
_cell_volume                     1825.17(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12690
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      1.31
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.402
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_T_max  0.6060
_exptl_absorpt_correction_T_min  0.1528
_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    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -1 0 0.0570
0 -7 -1 0.0500
0 1 0 0.0200
0 4 7 0.1720
0 -3 -4 0.1960
-1 0 0 0.0450

_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6646
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.961
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
 140 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                2927
_reflns_number_total             3193
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.485
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0774
_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)+(0.1490P)²+6.2339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.05106(8) 0.52968(5) 0.64838(4) 0.0459(3) Uani 1 1 d . . . . .
Fe1 Fe 0.28323(8) 0.34651(5) 0.64411(5) 0.0212(3) Uani 1 1 d . . . . .
O1 O 0.6578(4) 0.2581(2) 0.7148(2) 0.0251(8) Uani 1 1 d . . . . .
H1 H 0.6002 0.2980 0.7336 0.038 Uiso 1 1 calc R U . . .
C1 C 0.1312(6) 0.4275(4) 0.7042(4) 0.0287(12) Uani 1 1 d . . . . .
C2 C 0.2719(6) 0.4199(4) 0.7650(4) 0.0250(11) Uani 1 1 d . . . . .
H2 H 0.3422 0.4653 0.7851 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2881(7) 0.3312(4) 0.7902(4) 0.0313(12) Uani 1 1 d . . . . .
H3 H 0.3720 0.3071 0.8307 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1601(8) 0.2853(4) 0.7457(4) 0.0355(14) Uani 1 1 d . . . . .
H4 H 0.1432 0.2248 0.7504 0.043 Uiso 1 1 calc R U . . .
C5 C 0.0598(7) 0.3441(4) 0.6922(5) 0.0374(14) Uani 1 1 d . . . . .
H5 H -0.0363 0.3307 0.6556 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4643(6) 0.2816(3) 0.5840(3) 0.0222(10) Uani 1 1 d . . . . .
C7 C 0.3142(6) 0.2641(4) 0.5334(4) 0.0236(10) Uani 1 1 d . . . . .
H7 H 0.2663 0.2088 0.5246 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2495(7) 0.3434(4) 0.4985(4) 0.0288(12) Uani 1 1 d . . . . .
H8 H 0.1512 0.3502 0.4616 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3548(7) 0.4105(4) 0.5274(4) 0.0297(12) Uani 1 1 d . . . . .
H9 H 0.3393 0.4702 0.5144 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4889(6) 0.3728(3) 0.5795(4) 0.0238(11) Uani 1 1 d . . . . .
H10 H 0.5792 0.4032 0.6067 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5803(6) 0.2182(3) 0.6316(3) 0.0213(10) Uani 1 1 d . . . . .
C12 C 0.4914(6) 0.1365(3) 0.6589(4) 0.0212(10) Uani 1 1 d . . . . .
C13 C 0.4392(6) 0.0775(3) 0.5880(3) 0.0201(10) Uani 1 1 d . . . . .
H13 H 0.4671 0.0861 0.5243 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3474(6) 0.0065(3) 0.6092(4) 0.0231(10) Uani 1 1 d . . . . .
H14 H 0.3120 -0.0326 0.5600 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3072(6) -0.0072(4) 0.7019(4) 0.0262(11) Uani 1 1 d . . . . .
H15 H 0.2443 -0.0556 0.7169 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3603(7) 0.0508(4) 0.7726(4) 0.0285(11) Uani 1 1 d . . . . .
H16 H 0.3326 0.0419 0.8363 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4528(6) 0.1213(3) 0.7518(4) 0.0241(11) Uani 1 1 d . . . . .
H17 H 0.4901 0.1594 0.8015 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7139(6) 0.1955(3) 0.5682(3) 0.0214(10) Uani 1 1 d . . . . .
C19 C 0.8314(6) 0.1385(4) 0.6051(4) 0.0252(11) Uani 1 1 d . . . . .
H19 H 0.8258 0.1161 0.6677 0.030 Uiso 1 1 calc R U . . .
C20 C 0.9565(6) 0.1143(4) 0.5515(4) 0.0282(11) Uani 1 1 d . . . . .
H20 H 1.0352 0.0752 0.5772 0.034 Uiso 1 1 calc R U . . .
C21 C 0.9657(6) 0.1476(4) 0.4598(4) 0.0281(12) Uani 1 1 d . . . . .
H21 H 1.0506 0.1311 0.4225 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8508(6) 0.2049(4) 0.4232(4) 0.0256(11) Uani 1 1 d . . . . .
H22 H 0.8571 0.2280 0.3609 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7257(6) 0.2287(3) 0.4777(4) 0.0231(10) Uani 1 1 d . . . . .
H23 H 0.6475 0.2682 0.4521 0.028 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 C1 1.870(6) . ?
Fe1 C1 2.020(5) . ?
Fe1 C2 2.049(5) . ?
Fe1 C3 2.062(6) . ?
Fe1 C4 2.054(6) . ?
Fe1 C5 2.045(6) . ?
Fe1 C6 2.057(5) . ?
Fe1 C7 2.042(5) . ?
Fe1 C8 2.044(5) . ?
Fe1 C9 2.042(5) . ?
Fe1 C10 2.053(5) . ?
O1 H1 0.8400 . ?
O1 C11 1.436(6) . ?
C1 C2 1.414(8) . ?
C1 C5 1.429(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.431(7) . ?
C6 C10 1.429(7) . ?
C6 C11 1.508(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.417(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.426(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.532(7) . ?
C11 C18 1.524(7) . ?
C12 C13 1.397(7) . ?
C12 C17 1.387(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(7) . ?
C18 C23 1.381(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(7) . ?
C23 H23 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
C1 Fe1 C2 40.7(2) . . ?
C1 Fe1 C3 67.9(2) . . ?
C1 Fe1 C4 68.3(2) . . ?
C1 Fe1 C5 41.2(2) . . ?
C1 Fe1 C6 170.2(2) . . ?
C1 Fe1 C7 145.6(2) . . ?
C1 Fe1 C8 112.7(2) . . ?
C1 Fe1 C9 105.4(2) . . ?
C1 Fe1 C10 129.9(2) . . ?
C2 Fe1 C3 40.5(2) . . ?
C2 Fe1 C4 68.0(2) . . ?
C2 Fe1 C6 133.6(2) . . ?
C2 Fe1 C10 110.3(2) . . ?
C4 Fe1 C3 39.8(3) . . ?
C4 Fe1 C6 119.0(2) . . ?
C5 Fe1 C2 68.8(2) . . ?
C5 Fe1 C3 67.8(2) . . ?
C5 Fe1 C4 40.5(3) . . ?
C5 Fe1 C6 148.6(2) . . ?
C5 Fe1 C10 167.2(2) . . ?
C6 Fe1 C3 112.9(2) . . ?
C7 Fe1 C2 172.9(2) . . ?
C7 Fe1 C3 133.7(2) . . ?
C7 Fe1 C4 109.8(2) . . ?
C7 Fe1 C5 114.3(2) . . ?
C7 Fe1 C6 40.9(2) . . ?
C7 Fe1 C8 40.6(2) . . ?
C7 Fe1 C10 68.3(2) . . ?
C8 Fe1 C2 146.0(2) . . ?
C8 Fe1 C3 169.5(2) . . ?
C8 Fe1 C4 130.0(3) . . ?
C8 Fe1 C5 105.4(2) . . ?
C8 Fe1 C6 68.4(2) . . ?
C8 Fe1 C10 67.9(2) . . ?
C9 Fe1 C2 115.4(2) . . ?
C9 Fe1 C3 150.2(2) . . ?
C9 Fe1 C4 166.8(3) . . ?
C9 Fe1 C5 127.3(3) . . ?
C9 Fe1 C6 68.8(2) . . ?
C9 Fe1 C7 68.4(2) . . ?
C9 Fe1 C8 40.2(2) . . ?
C9 Fe1 C10 40.7(2) . . ?
C10 Fe1 C3 120.3(2) . . ?
C10 Fe1 C4 151.9(2) . . ?
C10 Fe1 C6 40.7(2) . . ?
C11 O1 H1 109.5 . . ?
Br1 C1 Fe1 124.8(3) . . ?
C2 C1 Br1 125.8(4) . . ?
C2 C1 Fe1 70.8(3) . . ?
C2 C1 C5 108.8(5) . . ?
C5 C1 Br1 125.4(4) . . ?
C5 C1 Fe1 70.4(3) . . ?
Fe1 C2 H2 126.3 . . ?
C1 C2 Fe1 68.6(3) . . ?
C1 C2 H2 126.5 . . ?
C1 C2 C3 107.0(5) . . ?
C3 C2 Fe1 70.2(3) . . ?
C3 C2 H2 126.5 . . ?
Fe1 C3 H3 126.9 . . ?
C2 C3 Fe1 69.3(3) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 Fe1 69.8(3) . . ?
C4 C3 C2 108.8(5) . . ?
C4 C3 H3 125.6 . . ?
Fe1 C4 H4 126.1 . . ?
C3 C4 Fe1 70.4(3) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.6(5) . . ?
C5 C4 Fe1 69.4(3) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 126.4 . . ?
C1 C5 Fe1 68.5(3) . . ?
C1 C5 H5 126.6 . . ?
C4 C5 Fe1 70.1(3) . . ?
C4 C5 C1 106.8(5) . . ?
C4 C5 H5 126.6 . . ?
C7 C6 Fe1 69.0(3) . . ?
C7 C6 C11 128.1(5) . . ?
C10 C6 Fe1 69.5(3) . . ?
C10 C6 C7 106.9(5) . . ?
C10 C6 C11 124.9(5) . . ?
C11 C6 Fe1 127.8(3) . . ?
Fe1 C7 H7 125.8 . . ?
C6 C7 Fe1 70.1(3) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 69.8(3) . . ?
C8 C7 C6 108.1(5) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 126.5 . . ?
C7 C8 Fe1 69.7(3) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 Fe1 69.8(3) . . ?
C9 C8 C7 108.8(5) . . ?
C9 C8 H8 125.6 . . ?
Fe1 C9 H9 125.5 . . ?
C8 C9 Fe1 69.9(3) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.8(5) . . ?
C10 C9 Fe1 70.0(3) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 126.7 . . ?
C6 C10 Fe1 69.8(3) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 Fe1 69.2(3) . . ?
C9 C10 C6 108.3(5) . . ?
C9 C10 H10 125.8 . . ?
O1 C11 C6 108.8(4) . . ?
O1 C11 C12 110.7(4) . . ?
O1 C11 C18 105.2(4) . . ?
C6 C11 C12 109.6(4) . . ?
C6 C11 C18 111.9(4) . . ?
C18 C11 C12 110.5(4) . . ?
C13 C12 C11 119.7(4) . . ?
C17 C12 C11 121.8(5) . . ?
C17 C12 C13 118.4(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(5) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C11 117.5(4) . . ?
C23 C18 C11 123.8(5) . . ?
C23 C18 C19 118.6(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.7(5) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.9(5) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 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
Br1 C1 C2 Fe1 -119.6(4) . . . . ?
Br1 C1 C2 C3 -179.6(4) . . . . ?
Br1 C1 C5 Fe1 119.3(4) . . . . ?
Br1 C1 C5 C4 179.2(4) . . . . ?
Fe1 C1 C2 C3 -60.0(4) . . . . ?
Fe1 C1 C5 C4 59.9(4) . . . . ?
Fe1 C2 C3 C4 -58.8(4) . . . . ?
Fe1 C3 C4 C5 -59.1(4) . . . . ?
Fe1 C4 C5 C1 -58.9(4) . . . . ?
Fe1 C6 C7 C8 59.6(4) . . . . ?
Fe1 C6 C10 C9 -58.7(3) . . . . ?
Fe1 C6 C11 O1 -54.6(6) . . . . ?
Fe1 C6 C11 C12 66.6(5) . . . . ?
Fe1 C6 C11 C18 -170.4(4) . . . . ?
Fe1 C7 C8 C9 59.0(4) . . . . ?
Fe1 C8 C9 C10 60.0(3) . . . . ?
Fe1 C9 C10 C6 59.0(3) . . . . ?
O1 C11 C12 C13 -165.3(4) . . . . ?
O1 C11 C12 C17 18.3(6) . . . . ?
O1 C11 C18 C19 60.7(6) . . . . ?
O1 C11 C18 C23 -118.6(5) . . . . ?
C1 C2 C3 Fe1 58.9(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C1 C5 Fe1 -60.6(4) . . . . ?
C2 C1 C5 C4 -0.7(6) . . . . ?
C2 C3 C4 Fe1 58.5(4) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 Fe1 59.7(4) . . . . ?
C3 C4 C5 C1 0.8(6) . . . . ?
C5 C1 C2 Fe1 60.3(4) . . . . ?
C5 C1 C2 C3 0.3(6) . . . . ?
C6 C7 C8 Fe1 -59.9(3) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C6 C11 C12 C13 74.7(6) . . . . ?
C6 C11 C12 C17 -101.7(5) . . . . ?
C6 C11 C18 C19 178.6(4) . . . . ?
C6 C11 C18 C23 -0.7(7) . . . . ?
C7 C6 C10 Fe1 59.1(3) . . . . ?
C7 C6 C10 C9 0.4(5) . . . . ?
C7 C6 C11 O1 -146.4(5) . . . . ?
C7 C6 C11 C12 -25.3(7) . . . . ?
C7 C6 C11 C18 97.7(6) . . . . ?
C7 C8 C9 Fe1 -58.9(4) . . . . ?
C7 C8 C9 C10 1.1(6) . . . . ?
C8 C9 C10 Fe1 -60.0(4) . . . . ?
C8 C9 C10 C6 -1.0(6) . . . . ?
C10 C6 C7 Fe1 -59.4(3) . . . . ?
C10 C6 C7 C8 0.2(6) . . . . ?
C10 C6 C11 O1 35.5(6) . . . . ?
C10 C6 C11 C12 156.7(4) . . . . ?
C10 C6 C11 C18 -80.3(6) . . . . ?
C11 C6 C7 Fe1 122.2(5) . . . . ?
C11 C6 C7 C8 -178.1(5) . . . . ?
C11 C6 C10 Fe1 -122.5(5) . . . . ?
C11 C6 C10 C9 178.9(4) . . . . ?
C11 C12 C13 C14 -174.8(5) . . . . ?
C11 C12 C17 C16 174.3(5) . . . . ?
C11 C18 C19 C20 179.5(5) . . . . ?
C11 C18 C23 C22 -179.7(5) . . . . ?
C12 C11 C18 C19 -58.9(6) . . . . ?
C12 C11 C18 C23 121.8(5) . . . . ?
C12 C13 C14 C15 -0.6(8) . . . . ?
C13 C12 C17 C16 -2.2(7) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
C15 C16 C17 C12 1.5(8) . . . . ?
C17 C12 C13 C14 1.7(7) . . . . ?
C18 C11 C12 C13 -49.2(6) . . . . ?
C18 C11 C12 C17 134.5(5) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C19 C18 C23 C22 1.0(8) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C21 C22 C23 C18 -0.3(8) . . . . ?
C23 C18 C19 C20 -1.1(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_i2818
_database_code_depnum_ccdc_archive 'CCDC 2183322'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Br Fe N'
_chemical_formula_sum            'C24 H18 Br Fe N'
_chemical_formula_weight         456.15
_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 0.0033 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                   13.1689(6)
_cell_length_b                   16.7690(10)
_cell_length_c                   16.6399(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.403(4)
_cell_angle_gamma                90
_cell_volume                     3614.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18618
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      1.57
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.674
_exptl_absorpt_coefficient_mu    3.054
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.7443
_exptl_absorpt_correction_type   integration
_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
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -1 -3 0.0530
8 -1 -2 0.0360
0 -2 -7 0.0680
-1 1 3 0.0670
0 1 0 0.0070
0 -1 0 0.0100

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16195
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.739
_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 1.000
_diffrn_measurement_details      
;
 198 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                5224
_reflns_number_total             6718
_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 X-Red32 1.63.2.0 (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.145
_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)+(0.0529P)²+6.3100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1160
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48)
;
_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 0.6187(3) 0.1387(3) 0.7481(3) 0.0237(9) Uani 1 1 d . . . . .
C2 C 0.5761(3) 0.0816(3) 0.6902(3) 0.0231(9) Uani 1 1 d . . . . .
H2 H 0.5663 0.0266 0.7000 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5508(3) 0.1213(3) 0.6149(3) 0.0264(10) Uani 1 1 d . . . . .
H3 H 0.5219 0.0975 0.5640 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5757(3) 0.2022(3) 0.6280(3) 0.0263(10) Uani 1 1 d . . . . .
H4 H 0.5653 0.2427 0.5874 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6183(3) 0.2136(3) 0.7106(3) 0.0234(9) Uani 1 1 d . . . . .
H5 H 0.6423 0.2624 0.7362 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8045(3) 0.0490(3) 0.6446(2) 0.0208(9) Uani 1 1 d . . . . .
C7 C 0.8472(3) 0.0996(3) 0.7093(3) 0.0220(9) Uani 1 1 d . . . . .
H7 H 0.8710 0.0840 0.7643 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8482(3) 0.1774(3) 0.6781(3) 0.0275(10) Uani 1 1 d . . . . .
H8 H 0.8727 0.2237 0.7085 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8065(3) 0.1747(3) 0.5938(3) 0.0262(10) Uani 1 1 d . . . . .
H9 H 0.7978 0.2188 0.5573 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7804(3) 0.0958(3) 0.5737(3) 0.0233(9) Uani 1 1 d . . . . .
H10 H 0.7512 0.0767 0.5208 0.028 Uiso 1 1 calc R U . . .
C11 C 0.7981(3) -0.0405(3) 0.6482(2) 0.0198(9) Uani 1 1 d . . . . .
C12 C 0.7036(3) -0.0658(3) 0.5930(3) 0.0214(9) Uani 1 1 d . . . . .
C13 C 0.7947(3) -0.0691(3) 0.7348(2) 0.0210(9) Uani 1 1 d . . . . .
C14 C 0.7058(3) -0.0948(3) 0.7587(3) 0.0228(9) Uani 1 1 d . . . . .
H14 H 0.6433 -0.0974 0.7201 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7072(4) -0.1170(3) 0.8386(3) 0.0287(10) Uani 1 1 d . . . . .
H15 H 0.6453 -0.1339 0.8550 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7966(4) -0.1148(3) 0.8938(3) 0.0277(10) Uani 1 1 d . . . . .
H16 H 0.7972 -0.1299 0.9489 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8855(3) -0.0907(3) 0.8697(3) 0.0267(10) Uani 1 1 d . . . . .
H17 H 0.9482 -0.0896 0.9083 0.032 Uiso 1 1 calc R U . . .
C18 C 0.8853(3) -0.0682(3) 0.7909(2) 0.0233(9) Uani 1 1 d . . . . .
H18 H 0.9478 -0.0520 0.7747 0.028 Uiso 1 1 calc R U . . .
C19 C 0.8890(3) -0.0799(3) 0.6179(2) 0.0216(9) Uani 1 1 d . . . . .
C20 C 0.9708(3) -0.0359(3) 0.6023(2) 0.0237(9) Uani 1 1 d . . . . .
H20 H 0.9696 0.0206 0.6059 0.028 Uiso 1 1 calc R U . . .
C21 C 1.0552(3) -0.0742(3) 0.5812(3) 0.0273(10) Uani 1 1 d . . . . .
H21 H 1.1118 -0.0436 0.5701 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0583(4) -0.1548(3) 0.5763(3) 0.0300(10) Uani 1 1 d . . . . .
H22 H 1.1177 -0.1806 0.5637 0.036 Uiso 1 1 calc R U . . .
C23 C 0.9748(3) -0.1989(3) 0.5897(3) 0.0287(10) Uani 1 1 d . . . . .
H23 H 0.9753 -0.2553 0.5844 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8915(3) -0.1615(3) 0.6105(3) 0.0258(10) Uani 1 1 d . . . . .
H24 H 0.8342 -0.1923 0.6201 0.031 Uiso 1 1 calc R U . . .
C25 C 1.3944(3) -0.0787(3) 0.7624(3) 0.0251(9) Uani 1 1 d . . . . .
C26 C 1.4399(3) -0.0247(3) 0.8224(3) 0.0252(9) Uani 1 1 d . . . . .
H26 H 1.4511 0.0306 0.8150 0.030 Uiso 1 1 calc R U . . .
C27 C 1.4659(3) -0.0676(3) 0.8954(3) 0.0248(9) Uani 1 1 d . . . . .
H27 H 1.4984 -0.0464 0.9466 0.030 Uiso 1 1 calc R U . . .
C28 C 1.4357(3) -0.1467(3) 0.8802(3) 0.0264(10) Uani 1 1 d . . . . .
H28 H 1.4439 -0.1884 0.9195 0.032 Uiso 1 1 calc R U . . .
C29 C 1.3911(3) -0.1546(3) 0.7972(3) 0.0268(10) Uani 1 1 d . . . . .
H29 H 1.3640 -0.2020 0.7701 0.032 Uiso 1 1 calc R U . . .
C30 C 1.2091(3) 0.0132(3) 0.8639(2) 0.0203(9) Uani 1 1 d . . . . .
C31 C 1.2343(3) -0.0313(3) 0.9371(3) 0.0240(9) Uani 1 1 d . . . . .
H31 H 1.2637 -0.0105 0.9892 0.029 Uiso 1 1 calc R U . . .
C32 C 1.2085(3) -0.1113(3) 0.9199(3) 0.0289(10) Uani 1 1 d . . . . .
H32 H 1.2179 -0.1540 0.9581 0.035 Uiso 1 1 calc R U . . .
C33 C 1.1664(3) -0.1174(3) 0.8365(3) 0.0271(10) Uani 1 1 d . . . . .
H33 H 1.1419 -0.1649 0.8084 0.033 Uiso 1 1 calc R U . . .
C34 C 1.1666(3) -0.0417(3) 0.8021(3) 0.0234(9) Uani 1 1 d . . . . .
H34 H 1.1423 -0.0290 0.7463 0.028 Uiso 1 1 calc R U . . .
C35 C 1.2131(3) 0.1015(3) 0.8563(2) 0.0201(9) Uani 1 1 d . . . . .
C36 C 1.3039(3) 0.1302(3) 0.9125(2) 0.0210(9) Uani 1 1 d . . . . .
C37 C 1.1188(3) 0.1402(3) 0.8833(2) 0.0215(9) Uani 1 1 d . . . . .
C38 C 1.1131(3) 0.2215(3) 0.8883(2) 0.0236(9) Uani 1 1 d . . . . .
H38 H 1.1687 0.2531 0.8769 0.028 Uiso 1 1 calc R U . . .
C39 C 1.0287(3) 0.2579(3) 0.9092(3) 0.0290(10) Uani 1 1 d . . . . .
H39 H 1.0253 0.3144 0.9112 0.035 Uiso 1 1 calc R U . . .
C40 C 0.9486(3) 0.2126(3) 0.9276(3) 0.0286(10) Uani 1 1 d . . . . .
H40 H 0.8902 0.2375 0.9430 0.034 Uiso 1 1 calc R U . . .
C41 C 0.9542(3) 0.1317(3) 0.9232(3) 0.0272(10) Uani 1 1 d . . . . .
H41 H 0.8988 0.1000 0.9349 0.033 Uiso 1 1 calc R U . . .
C42 C 1.0397(3) 0.0953(3) 0.9019(2) 0.0229(9) Uani 1 1 d . . . . .
H42 H 1.0434 0.0388 0.9002 0.028 Uiso 1 1 calc R U . . .
C43 C 1.2189(3) 0.1280(3) 0.7694(2) 0.0206(9) Uani 1 1 d . . . . .
C44 C 1.1302(3) 0.1245(3) 0.7106(3) 0.0243(9) Uani 1 1 d . . . . .
H44 H 1.0666 0.1092 0.7254 0.029 Uiso 1 1 calc R U . . .
C45 C 1.1341(4) 0.1432(3) 0.6309(3) 0.0280(10) Uani 1 1 d . . . . .
H45 H 1.0733 0.1401 0.5905 0.034 Uiso 1 1 calc R U . . .
C46 C 1.2253(4) 0.1663(3) 0.6093(3) 0.0292(10) Uani 1 1 d . . . . .
H46 H 1.2277 0.1789 0.5540 0.035 Uiso 1 1 calc R U . . .
C47 C 1.3123(3) 0.1712(3) 0.6671(3) 0.0263(10) Uani 1 1 d . . . . .
H47 H 1.3753 0.1877 0.6521 0.032 Uiso 1 1 calc R U . . .
C48 C 1.3101(3) 0.1525(3) 0.7475(3) 0.0231(9) Uani 1 1 d . . . . .
H48 H 1.3711 0.1566 0.7877 0.028 Uiso 1 1 calc R U . . .
N1 N 0.6326(3) -0.0858(3) 0.5507(3) 0.0363(10) Uani 1 1 d . . . . .
N2 N 1.3722(3) 0.1530(2) 0.9571(2) 0.0307(9) Uani 1 1 d . . . . .
Fe1 Fe 0.70269(4) 0.13390(4) 0.65982(3) 0.01985(15) Uani 1 1 d . . . . .
Fe2 Fe 1.31151(4) -0.07397(4) 0.85189(3) 0.02019(15) Uani 1 1 d . . . . .
Br1 Br 0.66203(3) 0.11799(3) 0.85982(3) 0.02769(13) Uani 1 1 d . . . . .
Br2 Br 1.35097(3) -0.05328(3) 0.65225(3) 0.03032(13) 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 C2 1.400(6) . ?
C1 C5 1.402(6) . ?
C1 Fe1 1.993(4) . ?
C1 Br1 1.877(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(6) . ?
C2 Fe1 2.026(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(7) . ?
C3 Fe1 2.017(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(6) . ?
C4 Fe1 2.018(4) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.018(4) . ?
C6 C7 1.406(6) . ?
C6 C10 1.405(6) . ?
C6 C11 1.505(6) . ?
C6 Fe1 2.003(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(6) . ?
C7 Fe1 2.015(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(6) . ?
C8 Fe1 2.021(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(6) . ?
C9 Fe1 2.022(4) . ?
C10 H10 0.9500 . ?
C10 Fe1 2.011(4) . ?
C11 C12 1.470(5) . ?
C11 C13 1.527(6) . ?
C11 C19 1.530(6) . ?
C12 N1 1.116(6) . ?
C13 C14 1.371(6) . ?
C13 C18 1.376(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(6) . ?
C19 C24 1.376(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.355(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.362(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(6) . ?
C25 C29 1.402(7) . ?
C25 Fe2 2.002(4) . ?
C25 Br2 1.868(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(6) . ?
C26 Fe2 2.021(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(7) . ?
C27 Fe2 2.034(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.407(6) . ?
C28 Fe2 2.027(4) . ?
C29 H29 0.9500 . ?
C29 Fe2 2.025(4) . ?
C30 C31 1.417(6) . ?
C30 C34 1.418(6) . ?
C30 C35 1.487(6) . ?
C30 Fe2 2.023(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(6) . ?
C31 Fe2 2.020(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.402(6) . ?
C32 Fe2 2.017(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(6) . ?
C33 Fe2 2.018(4) . ?
C34 H34 0.9500 . ?
C34 Fe2 2.012(4) . ?
C35 C36 1.461(6) . ?
C35 C37 1.539(6) . ?
C35 C43 1.527(5) . ?
C36 N2 1.124(6) . ?
C37 C38 1.369(6) . ?
C37 C42 1.365(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.368(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.361(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(6) . ?
C43 C48 1.379(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.359(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(6) . ?
C48 H48 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
C2 C1 C5 109.7(4) . . ?
C2 C1 Fe1 70.9(2) . . ?
C2 C1 Br1 124.6(3) . . ?
C5 C1 Fe1 70.5(2) . . ?
C5 C1 Br1 125.6(3) . . ?
Br1 C1 Fe1 127.8(2) . . ?
C1 C2 H2 126.5 . . ?
C1 C2 C3 106.9(4) . . ?
C1 C2 Fe1 68.3(2) . . ?
C3 C2 H2 126.5 . . ?
C3 C2 Fe1 69.3(2) . . ?
Fe1 C2 H2 127.4 . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 107.9(4) . . ?
C2 C3 Fe1 70.0(2) . . ?
C4 C3 H3 126.0 . . ?
C4 C3 Fe1 69.7(2) . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 H4 125.5 . . ?
C3 C4 Fe1 69.6(2) . . ?
C5 C4 C3 108.9(4) . . ?
C5 C4 H4 125.5 . . ?
C5 C4 Fe1 69.7(2) . . ?
Fe1 C4 H4 126.8 . . ?
C1 C5 H5 126.8 . . ?
C1 C5 Fe1 68.6(2) . . ?
C4 C5 C1 106.5(4) . . ?
C4 C5 H5 126.8 . . ?
C4 C5 Fe1 69.7(2) . . ?
Fe1 C5 H5 126.5 . . ?
C7 C6 C11 126.1(4) . . ?
C7 C6 Fe1 70.0(2) . . ?
C10 C6 C7 107.7(4) . . ?
C10 C6 C11 125.8(4) . . ?
C10 C6 Fe1 69.8(2) . . ?
C11 C6 Fe1 131.3(3) . . ?
C6 C7 H7 126.0 . . ?
C6 C7 Fe1 69.1(2) . . ?
C8 C7 C6 107.9(4) . . ?
C8 C7 H7 126.0 . . ?
C8 C7 Fe1 69.9(2) . . ?
Fe1 C7 H7 126.6 . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.0(4) . . ?
C7 C8 Fe1 69.4(2) . . ?
C9 C8 H8 126.0 . . ?
C9 C8 Fe1 69.6(2) . . ?
Fe1 C8 H8 126.6 . . ?
C8 C9 H9 126.2 . . ?
C8 C9 Fe1 69.5(2) . . ?
C10 C9 C8 107.6(4) . . ?
C10 C9 H9 126.2 . . ?
C10 C9 Fe1 69.4(2) . . ?
Fe1 C9 H9 126.5 . . ?
C6 C10 H10 125.7 . . ?
C6 C10 Fe1 69.2(2) . . ?
C9 C10 C6 108.7(4) . . ?
C9 C10 H10 125.7 . . ?
C9 C10 Fe1 70.2(2) . . ?
Fe1 C10 H10 126.5 . . ?
C6 C11 C13 111.3(3) . . ?
C6 C11 C19 111.3(3) . . ?
C12 C11 C6 108.1(3) . . ?
C12 C11 C13 109.5(3) . . ?
C12 C11 C19 107.1(3) . . ?
C13 C11 C19 109.5(3) . . ?
N1 C12 C11 179.1(5) . . ?
C14 C13 C11 123.0(4) . . ?
C14 C13 C18 119.2(4) . . ?
C18 C13 C11 117.8(4) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C11 121.3(4) . . ?
C20 C19 C24 119.1(4) . . ?
C24 C19 C11 119.5(4) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 120.9(4) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C29 109.5(4) . . ?
C26 C25 Fe2 70.3(2) . . ?
C26 C25 Br2 124.6(4) . . ?
C29 C25 Fe2 70.5(2) . . ?
C29 C25 Br2 125.9(3) . . ?
Br2 C25 Fe2 127.5(2) . . ?
C25 C26 H26 126.5 . . ?
C25 C26 Fe2 68.9(2) . . ?
C27 C26 C25 107.0(4) . . ?
C27 C26 H26 126.5 . . ?
C27 C26 Fe2 70.3(2) . . ?
Fe2 C26 H26 125.9 . . ?
C26 C27 H27 125.8 . . ?
C26 C27 Fe2 69.3(2) . . ?
C28 C27 C26 108.3(4) . . ?
C28 C27 H27 125.8 . . ?
C28 C27 Fe2 69.6(2) . . ?
Fe2 C27 H27 126.8 . . ?
C27 C28 H28 125.6 . . ?
C27 C28 C29 108.8(4) . . ?
C27 C28 Fe2 70.2(2) . . ?
C29 C28 H28 125.6 . . ?
C29 C28 Fe2 69.6(2) . . ?
Fe2 C28 H28 126.2 . . ?
C25 C29 C28 106.4(4) . . ?
C25 C29 H29 126.8 . . ?
C25 C29 Fe2 68.7(2) . . ?
C28 C29 H29 126.8 . . ?
C28 C29 Fe2 69.7(2) . . ?
Fe2 C29 H29 126.3 . . ?
C31 C30 C34 106.4(4) . . ?
C31 C30 C35 126.3(4) . . ?
C31 C30 Fe2 69.4(2) . . ?
C34 C30 C35 126.9(4) . . ?
C34 C30 Fe2 69.0(2) . . ?
C35 C30 Fe2 132.5(3) . . ?
C30 C31 H31 125.7 . . ?
C30 C31 Fe2 69.6(2) . . ?
C32 C31 C30 108.6(4) . . ?
C32 C31 H31 125.7 . . ?
C32 C31 Fe2 69.6(3) . . ?
Fe2 C31 H31 126.6 . . ?
C31 C32 H32 126.0 . . ?
C31 C32 C33 108.1(4) . . ?
C31 C32 Fe2 69.8(3) . . ?
C33 C32 H32 126.0 . . ?
C33 C32 Fe2 69.7(3) . . ?
Fe2 C32 H32 126.1 . . ?
C32 C33 H33 125.9 . . ?
C32 C33 Fe2 69.6(3) . . ?
C34 C33 C32 108.1(4) . . ?
C34 C33 H33 125.9 . . ?
C34 C33 Fe2 69.5(2) . . ?
Fe2 C33 H33 126.5 . . ?
C30 C34 H34 125.6 . . ?
C30 C34 Fe2 69.8(2) . . ?
C33 C34 C30 108.9(4) . . ?
C33 C34 H34 125.6 . . ?
C33 C34 Fe2 70.0(2) . . ?
Fe2 C34 H34 126.2 . . ?
C30 C35 C37 110.6(3) . . ?
C30 C35 C43 112.3(3) . . ?
C36 C35 C30 108.2(3) . . ?
C36 C35 C37 106.5(3) . . ?
C36 C35 C43 109.6(3) . . ?
C43 C35 C37 109.6(3) . . ?
N2 C36 C35 178.2(5) . . ?
C38 C37 C35 119.5(4) . . ?
C42 C37 C35 121.6(4) . . ?
C42 C37 C38 118.9(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.1(4) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.4(4) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C35 118.5(4) . . ?
C48 C43 C35 122.1(4) . . ?
C48 C43 C44 119.3(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.7(4) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 119.8(4) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C1 Fe1 C2 40.76(17) . . ?
C1 Fe1 C3 68.40(18) . . ?
C1 Fe1 C4 68.07(17) . . ?
C1 Fe1 C5 40.91(17) . . ?
C1 Fe1 C6 126.54(17) . . ?
C1 Fe1 C7 108.64(17) . . ?
C1 Fe1 C8 120.78(18) . . ?
C1 Fe1 C9 155.04(19) . . ?
C1 Fe1 C10 163.72(19) . . ?
C3 Fe1 C2 40.66(17) . . ?
C3 Fe1 C4 40.76(19) . . ?
C3 Fe1 C5 68.93(18) . . ?
C3 Fe1 C8 160.72(19) . . ?
C3 Fe1 C9 123.82(18) . . ?
C4 Fe1 C2 68.35(18) . . ?
C4 Fe1 C8 123.57(19) . . ?
C4 Fe1 C9 105.93(18) . . ?
C5 Fe1 C2 69.03(17) . . ?
C5 Fe1 C4 40.61(17) . . ?
C5 Fe1 C8 106.07(18) . . ?
C5 Fe1 C9 118.73(18) . . ?
C6 Fe1 C2 108.90(18) . . ?
C6 Fe1 C3 121.36(18) . . ?
C6 Fe1 C4 155.87(17) . . ?
C6 Fe1 C5 162.83(17) . . ?
C6 Fe1 C7 40.95(17) . . ?
C6 Fe1 C8 68.72(18) . . ?
C6 Fe1 C9 68.77(18) . . ?
C6 Fe1 C10 40.97(17) . . ?
C7 Fe1 C2 122.23(17) . . ?
C7 Fe1 C3 157.18(18) . . ?
C7 Fe1 C4 161.04(18) . . ?
C7 Fe1 C5 124.65(17) . . ?
C7 Fe1 C8 40.70(18) . . ?
C7 Fe1 C9 68.75(18) . . ?
C8 Fe1 C2 156.71(17) . . ?
C8 Fe1 C9 40.92(18) . . ?
C9 Fe1 C2 161.68(18) . . ?
C10 Fe1 C2 126.02(18) . . ?
C10 Fe1 C3 107.51(18) . . ?
C10 Fe1 C4 119.86(17) . . ?
C10 Fe1 C5 153.99(18) . . ?
C10 Fe1 C7 68.64(17) . . ?
C10 Fe1 C8 68.36(18) . . ?
C10 Fe1 C9 40.42(18) . . ?
C25 Fe2 C26 40.76(18) . . ?
C25 Fe2 C27 67.84(17) . . ?
C25 Fe2 C28 67.88(18) . . ?
C25 Fe2 C29 40.76(18) . . ?
C25 Fe2 C30 124.43(17) . . ?
C25 Fe2 C31 161.56(19) . . ?
C25 Fe2 C32 156.61(19) . . ?
C25 Fe2 C33 121.53(19) . . ?
C25 Fe2 C34 107.96(17) . . ?
C26 Fe2 C27 40.41(18) . . ?
C26 Fe2 C28 68.11(19) . . ?
C26 Fe2 C29 68.92(18) . . ?
C26 Fe2 C30 109.30(18) . . ?
C28 Fe2 C27 40.20(18) . . ?
C29 Fe2 C27 68.31(18) . . ?
C29 Fe2 C28 40.64(17) . . ?
C30 Fe2 C27 124.60(17) . . ?
C30 Fe2 C28 159.45(17) . . ?
C30 Fe2 C29 159.28(17) . . ?
C31 Fe2 C26 125.14(18) . . ?
C31 Fe2 C27 109.19(18) . . ?
C31 Fe2 C28 122.49(18) . . ?
C31 Fe2 C29 156.82(18) . . ?
C31 Fe2 C30 41.04(16) . . ?
C32 Fe2 C26 160.13(18) . . ?
C32 Fe2 C27 123.13(18) . . ?
C32 Fe2 C28 106.17(19) . . ?
C32 Fe2 C29 119.98(19) . . ?
C32 Fe2 C30 68.98(17) . . ?
C32 Fe2 C31 40.61(18) . . ?
C32 Fe2 C33 40.65(18) . . ?
C33 Fe2 C26 158.74(18) . . ?
C33 Fe2 C27 157.95(18) . . ?
C33 Fe2 C28 121.20(19) . . ?
C33 Fe2 C29 104.89(18) . . ?
C33 Fe2 C30 68.93(17) . . ?
C33 Fe2 C31 68.35(18) . . ?
C34 Fe2 C26 124.26(18) . . ?
C34 Fe2 C27 160.90(18) . . ?
C34 Fe2 C28 157.37(18) . . ?
C34 Fe2 C29 121.57(18) . . ?
C34 Fe2 C30 41.15(17) . . ?
C34 Fe2 C31 68.52(17) . . ?
C34 Fe2 C32 68.33(18) . . ?
C34 Fe2 C33 40.45(18) . . ?

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 C2 C3 C4 -1.4(5) . . . . ?
C1 C2 C3 Fe1 58.2(3) . . . . ?
C2 C1 C5 C4 -0.6(5) . . . . ?
C2 C1 C5 Fe1 -60.3(3) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C2 C3 C4 Fe1 59.9(3) . . . . ?
C3 C4 C5 C1 -0.4(5) . . . . ?
C3 C4 C5 Fe1 58.7(3) . . . . ?
C5 C1 C2 C3 1.3(5) . . . . ?
C5 C1 C2 Fe1 60.0(3) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C6 C7 C8 Fe1 58.8(3) . . . . ?
C6 C11 C13 C14 103.7(5) . . . . ?
C6 C11 C13 C18 -75.9(5) . . . . ?
C6 C11 C19 C20 9.0(5) . . . . ?
C6 C11 C19 C24 -174.7(4) . . . . ?
C7 C6 C10 C9 -0.7(5) . . . . ?
C7 C6 C10 Fe1 -60.0(3) . . . . ?
C7 C6 C11 C12 147.3(4) . . . . ?
C7 C6 C11 C13 27.0(6) . . . . ?
C7 C6 C11 C19 -95.4(5) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C7 C8 C9 Fe1 58.9(3) . . . . ?
C8 C9 C10 C6 0.5(5) . . . . ?
C8 C9 C10 Fe1 59.2(3) . . . . ?
C10 C6 C7 C8 0.6(5) . . . . ?
C10 C6 C7 Fe1 59.9(3) . . . . ?
C10 C6 C11 C12 -40.9(5) . . . . ?
C10 C6 C11 C13 -161.1(4) . . . . ?
C10 C6 C11 C19 76.4(5) . . . . ?
C11 C6 C7 C8 173.6(4) . . . . ?
C11 C6 C7 Fe1 -127.1(4) . . . . ?
C11 C6 C10 C9 -173.7(4) . . . . ?
C11 C6 C10 Fe1 126.9(4) . . . . ?
C11 C13 C14 C15 -177.5(4) . . . . ?
C11 C13 C18 C17 177.8(4) . . . . ?
C11 C19 C20 C21 174.9(4) . . . . ?
C11 C19 C24 C23 -175.0(4) . . . . ?
C12 C11 C13 C14 -15.7(6) . . . . ?
C12 C11 C13 C18 164.7(4) . . . . ?
C12 C11 C19 C20 127.0(4) . . . . ?
C12 C11 C19 C24 -56.7(5) . . . . ?
C13 C11 C19 C20 -114.5(4) . . . . ?
C13 C11 C19 C24 61.9(5) . . . . ?
C13 C14 C15 C16 -1.1(7) . . . . ?
C14 C13 C18 C17 -1.8(7) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C16 C17 C18 C13 0.5(7) . . . . ?
C18 C13 C14 C15 2.1(7) . . . . ?
C19 C11 C13 C14 -132.8(4) . . . . ?
C19 C11 C13 C18 47.6(5) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C19 C24 C23 1.4(6) . . . . ?
C20 C21 C22 C23 2.2(7) . . . . ?
C21 C22 C23 C24 -2.3(7) . . . . ?
C22 C23 C24 C19 0.5(7) . . . . ?
C24 C19 C20 C21 -1.4(6) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C25 C26 C27 Fe2 -59.4(3) . . . . ?
C26 C25 C29 C28 -0.1(5) . . . . ?
C26 C25 C29 Fe2 59.8(3) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
C26 C27 C28 Fe2 -58.6(3) . . . . ?
C27 C28 C29 C25 -0.2(5) . . . . ?
C27 C28 C29 Fe2 -59.4(3) . . . . ?
C29 C25 C26 C27 0.4(5) . . . . ?
C29 C25 C26 Fe2 -59.9(3) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C30 C31 C32 Fe2 58.9(3) . . . . ?
C30 C35 C37 C38 173.8(4) . . . . ?
C30 C35 C37 C42 -6.8(5) . . . . ?
C30 C35 C43 C44 75.7(5) . . . . ?
C30 C35 C43 C48 -102.1(5) . . . . ?
C31 C30 C34 C33 -0.3(5) . . . . ?
C31 C30 C34 Fe2 -59.6(3) . . . . ?
C31 C30 C35 C36 38.6(5) . . . . ?
C31 C30 C35 C37 -77.6(5) . . . . ?
C31 C30 C35 C43 159.7(4) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C31 C32 C33 Fe2 59.5(3) . . . . ?
C32 C33 C34 C30 -0.1(5) . . . . ?
C32 C33 C34 Fe2 59.1(3) . . . . ?
C34 C30 C31 C32 0.5(5) . . . . ?
C34 C30 C31 Fe2 59.4(3) . . . . ?
C34 C30 C35 C36 -150.6(4) . . . . ?
C34 C30 C35 C37 93.1(5) . . . . ?
C34 C30 C35 C43 -29.6(6) . . . . ?
C35 C30 C31 C32 172.8(4) . . . . ?
C35 C30 C31 Fe2 -128.3(4) . . . . ?
C35 C30 C34 C33 -172.5(4) . . . . ?
C35 C30 C34 Fe2 128.1(4) . . . . ?
C35 C37 C38 C39 177.6(4) . . . . ?
C35 C37 C42 C41 -177.7(4) . . . . ?
C35 C43 C44 C45 -176.0(4) . . . . ?
C35 C43 C48 C47 176.0(4) . . . . ?
C36 C35 C37 C38 56.5(5) . . . . ?
C36 C35 C37 C42 -124.1(4) . . . . ?
C36 C35 C43 C44 -164.1(4) . . . . ?
C36 C35 C43 C48 18.1(6) . . . . ?
C37 C35 C43 C44 -47.6(5) . . . . ?
C37 C35 C43 C48 134.6(4) . . . . ?
C37 C38 C39 C40 1.4(7) . . . . ?
C38 C37 C42 C41 1.8(6) . . . . ?
C38 C39 C40 C41 -1.0(7) . . . . ?
C39 C40 C41 C42 1.0(7) . . . . ?
C40 C41 C42 C37 -1.4(6) . . . . ?
C42 C37 C38 C39 -1.8(6) . . . . ?
C43 C35 C37 C38 -62.0(5) . . . . ?
C43 C35 C37 C42 117.5(4) . . . . ?
C43 C44 C45 C46 -0.8(7) . . . . ?
C44 C43 C48 C47 -1.8(7) . . . . ?
C44 C45 C46 C47 -0.4(7) . . . . ?
C45 C46 C47 C48 0.5(7) . . . . ?
C46 C47 C48 C43 0.6(7) . . . . ?
C48 C43 C44 C45 1.9(7) . . . . ?
Fe1 C1 C2 C3 -58.8(3) . . . . ?
Fe1 C1 C5 C4 59.7(3) . . . . ?
Fe1 C2 C3 C4 -59.6(3) . . . . ?
Fe1 C3 C4 C5 -58.7(3) . . . . ?
Fe1 C4 C5 C1 -59.0(3) . . . . ?
Fe1 C6 C7 C8 -59.3(3) . . . . ?
Fe1 C6 C10 C9 59.3(3) . . . . ?
Fe1 C6 C11 C12 52.9(5) . . . . ?
Fe1 C6 C11 C13 -67.3(5) . . . . ?
Fe1 C6 C11 C19 170.2(3) . . . . ?
Fe1 C7 C8 C9 -59.0(3) . . . . ?
Fe1 C8 C9 C10 -59.1(3) . . . . ?
Fe1 C9 C10 C6 -58.7(3) . . . . ?
Fe2 C25 C26 C27 60.3(3) . . . . ?
Fe2 C25 C29 C28 -59.9(3) . . . . ?
Fe2 C26 C27 C28 58.8(3) . . . . ?
Fe2 C27 C28 C29 59.1(3) . . . . ?
Fe2 C28 C29 C25 59.2(3) . . . . ?
Fe2 C30 C31 C32 -58.9(3) . . . . ?
Fe2 C30 C34 C33 59.3(3) . . . . ?
Fe2 C30 C35 C36 -56.0(5) . . . . ?
Fe2 C30 C35 C37 -172.2(3) . . . . ?
Fe2 C30 C35 C43 65.1(5) . . . . ?
Fe2 C31 C32 C33 -59.4(3) . . . . ?
Fe2 C32 C33 C34 -59.1(3) . . . . ?
Fe2 C33 C34 C30 -59.2(3) . . . . ?
Br1 C1 C2 C3 178.0(3) . . . . ?
Br1 C1 C2 Fe1 -123.3(3) . . . . ?
Br1 C1 C5 C4 -177.3(3) . . . . ?
Br1 C1 C5 Fe1 123.0(3) . . . . ?
Br2 C25 C26 C27 -177.1(3) . . . . ?
Br2 C25 C26 Fe2 122.7(3) . . . . ?
Br2 C25 C29 C28 177.3(3) . . . . ?
Br2 C25 C29 Fe2 -122.8(3) . . . . ?

_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_i2777
_database_code_depnum_ccdc_archive 'CCDC 2183321'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 Br Fe, B F4'
_chemical_formula_sum            'C23 H18 B Br F4 Fe'
_chemical_formula_weight         516.94
_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'
B B 0.0013 0.0007 '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'
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'

_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                   9.2002(5)
_cell_length_b                   19.8156(13)
_cell_length_c                   10.6277(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.430(4)
_cell_angle_gamma                90
_cell_volume                     1935.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16414
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.05
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    2.888
_exptl_absorpt_correction_T_max  0.8961
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_type   integration
_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
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 -1 0.0370
0 -5 1 0.0560
7 1 0 0.1150
-7 -1 0 0.1150
0 -3 -5 0.0170
0 3 5 0.0200

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12439
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.055
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 203 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                3227
_reflns_number_total             3602
_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 X-Red32 1.63.2.0 (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.681
_refine_diff_density_min         -2.459
_refine_diff_density_rms         0.204
_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     271
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.059
_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)+(0.1379P)²+17.0247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.2267
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23)
;
_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 0.2271(8) 0.2763(3) 0.2231(7) 0.0276(15) Uani 1 1 d . . . . .
C2 C 0.3811(7) 0.2709(3) 0.2400(7) 0.0234(13) Uani 1 1 d . . . . .
H2 H 0.4328 0.2548 0.3132 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4437(8) 0.2941(3) 0.1278(6) 0.0250(14) Uani 1 1 d . . . . .
H3 H 0.5445 0.2963 0.1121 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3266(8) 0.3132(4) 0.0433(7) 0.0281(15) Uani 1 1 d . . . . .
H4 H 0.3368 0.3308 -0.0390 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1934(8) 0.3022(3) 0.1004(7) 0.0301(16) Uani 1 1 d . . . . .
H5 H 0.0990 0.3105 0.0640 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3636(6) 0.4422(3) 0.3330(5) 0.0156(11) Uani 1 1 d . . . . .
C7 C 0.4381(7) 0.4566(3) 0.2185(6) 0.0200(12) Uani 1 1 d . . . . .
H7 H 0.5405 0.4587 0.2108 0.024 Uiso 1 1 calc R U . . .
C8 C 0.3330(8) 0.4667(3) 0.1214(6) 0.0250(14) Uani 1 1 d . . . . .
H8 H 0.3527 0.4781 0.0370 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1914(8) 0.4572(3) 0.1690(6) 0.0248(14) Uani 1 1 d . . . . .
H9 H 0.1019 0.4602 0.1215 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2075(7) 0.4427(3) 0.2981(6) 0.0192(12) Uani 1 1 d . . . . .
H10 H 0.1308 0.4346 0.3533 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4184(6) 0.4066(3) 0.4385(5) 0.0136(11) Uani 1 1 d . . . . .
C12 C 0.3216(6) 0.3952(3) 0.5437(5) 0.0141(11) Uani 1 1 d . . . . .
C13 C 0.2428(6) 0.4488(3) 0.5908(6) 0.0170(12) Uani 1 1 d . . . . .
H13 H 0.2438 0.4914 0.5501 0.020 Uiso 1 1 calc R U . . .
C14 C 0.1623(6) 0.4399(3) 0.6978(6) 0.0207(13) Uani 1 1 d . . . . .
H14 H 0.1110 0.4769 0.7314 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1571(7) 0.3772(3) 0.7550(6) 0.0208(13) Uani 1 1 d . . . . .
H15 H 0.1009 0.3710 0.8271 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2340(7) 0.3233(3) 0.7070(6) 0.0192(12) Uani 1 1 d . . . . .
H16 H 0.2294 0.2802 0.7457 0.023 Uiso 1 1 calc R U . . .
C17 C 0.3170(7) 0.3323(3) 0.6031(5) 0.0161(11) Uani 1 1 d . . . . .
H17 H 0.3713 0.2956 0.5719 0.019 Uiso 1 1 calc R U . . .
C18 C 0.5733(6) 0.3900(3) 0.4629(5) 0.0135(11) Uani 1 1 d . . . . .
C19 C 0.6312(6) 0.3936(3) 0.5861(5) 0.0145(11) Uani 1 1 d . . . . .
H19 H 0.5688 0.4034 0.6527 0.017 Uiso 1 1 calc R U . . .
C20 C 0.7791(7) 0.3830(3) 0.6132(6) 0.0168(12) Uani 1 1 d . . . . .
H20 H 0.8178 0.3869 0.6973 0.020 Uiso 1 1 calc R U . . .
C21 C 0.8697(7) 0.3668(3) 0.5157(6) 0.0178(12) Uani 1 1 d . . . . .
H21 H 0.9706 0.3594 0.5334 0.021 Uiso 1 1 calc R U . . .
C22 C 0.8135(7) 0.3613(3) 0.3934(6) 0.0170(12) Uani 1 1 d . . . . .
H22 H 0.8758 0.3499 0.3276 0.020 Uiso 1 1 calc R U . . .
C23 C 0.6677(7) 0.3722(3) 0.3664(6) 0.0161(12) Uani 1 1 d . . . . .
H23 H 0.6301 0.3678 0.2822 0.019 Uiso 1 1 calc R U . . .
Br1 Br 0.09971(8) 0.24654(4) 0.33429(7) 0.0359(3) Uani 1 1 d . . . . .
Fe1 Fe 0.31647(9) 0.37030(4) 0.20256(8) 0.0165(3) Uani 1 1 d . . . . .
B1 B 0.2952(8) 0.1146(4) 0.5269(7) 0.0216(14) Uani 1 1 d . . . . .
F1 F 0.3120(5) 0.1732(2) 0.5995(4) 0.0345(10) Uani 1 1 d . . . . .
F2 F 0.3836(6) 0.1185(3) 0.4284(4) 0.0530(14) Uani 1 1 d . . . . .
F3 F 0.3367(9) 0.0594(3) 0.5996(5) 0.0688(19) Uani 1 1 d . . . . .
F4 F 0.1550(5) 0.1061(3) 0.4917(7) 0.0644(18) 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 C2 1.424(9) . ?
C1 C5 1.424(10) . ?
C1 Br1 1.799(8) . ?
C1 Fe1 2.052(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(10) . ?
C2 Fe1 2.090(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.424(9) . ?
C3 Fe1 2.089(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.407(11) . ?
C4 Fe1 2.041(7) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.044(7) . ?
C6 C7 1.450(8) . ?
C6 C10 1.468(9) . ?
C6 C11 1.401(8) . ?
C6 Fe1 2.022(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(9) . ?
C7 Fe1 2.046(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.430(10) . ?
C8 Fe1 2.104(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(9) . ?
C9 Fe1 2.093(6) . ?
C10 H10 0.9500 . ?
C10 Fe1 2.045(6) . ?
C11 C12 1.477(8) . ?
C11 C18 1.475(8) . ?
C12 C13 1.390(8) . ?
C12 C17 1.399(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(8) . ?
C18 C23 1.415(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(9) . ?
C23 H23 0.9500 . ?
B1 F1 1.399(8) . ?
B1 F2 1.354(8) . ?
B1 F3 1.384(9) . ?
B1 F4 1.339(9) . ?

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 C1 C5 108.6(7) . . ?
C2 C1 Br1 124.4(5) . . ?
C2 C1 Fe1 71.3(4) . . ?
C5 C1 Br1 126.7(5) . . ?
C5 C1 Fe1 69.4(4) . . ?
Br1 C1 Fe1 130.0(4) . . ?
C1 C2 H2 126.1 . . ?
C1 C2 Fe1 68.5(4) . . ?
C3 C2 C1 107.8(6) . . ?
C3 C2 H2 126.1 . . ?
C3 C2 Fe1 70.0(4) . . ?
Fe1 C2 H2 127.0 . . ?
C2 C3 H3 126.5 . . ?
C2 C3 C4 107.0(6) . . ?
C2 C3 Fe1 70.2(4) . . ?
C4 C3 H3 126.5 . . ?
C4 C3 Fe1 68.0(4) . . ?
Fe1 C3 H3 126.8 . . ?
C3 C4 H4 125.2 . . ?
C3 C4 Fe1 71.6(4) . . ?
C5 C4 C3 109.7(7) . . ?
C5 C4 H4 125.2 . . ?
C5 C4 Fe1 70.0(4) . . ?
Fe1 C4 H4 124.8 . . ?
C1 C5 H5 126.6 . . ?
C1 C5 Fe1 69.9(4) . . ?
C4 C5 C1 106.9(6) . . ?
C4 C5 H5 126.6 . . ?
C4 C5 Fe1 69.7(4) . . ?
Fe1 C5 H5 125.4 . . ?
C7 C6 C10 106.2(5) . . ?
C7 C6 Fe1 70.0(3) . . ?
C10 C6 Fe1 69.7(3) . . ?
C11 C6 C7 127.1(5) . . ?
C11 C6 C10 121.4(5) . . ?
C11 C6 Fe1 104.6(4) . . ?
C6 C7 H7 125.9 . . ?
C6 C7 Fe1 68.2(3) . . ?
C8 C7 C6 108.1(6) . . ?
C8 C7 H7 125.9 . . ?
C8 C7 Fe1 72.6(4) . . ?
Fe1 C7 H7 124.8 . . ?
C7 C8 H8 125.3 . . ?
C7 C8 C9 109.4(6) . . ?
C7 C8 Fe1 68.1(4) . . ?
C9 C8 H8 125.3 . . ?
C9 C8 Fe1 69.7(4) . . ?
Fe1 C8 H8 128.5 . . ?
C8 C9 H9 125.9 . . ?
C8 C9 Fe1 70.5(4) . . ?
C10 C9 C8 108.2(6) . . ?
C10 C9 H9 125.9 . . ?
C10 C9 Fe1 68.3(3) . . ?
Fe1 C9 H9 126.9 . . ?
C6 C10 H10 126.0 . . ?
C6 C10 Fe1 68.0(3) . . ?
C9 C10 C6 108.0(5) . . ?
C9 C10 H10 126.0 . . ?
C9 C10 Fe1 72.1(4) . . ?
Fe1 C10 H10 125.5 . . ?
C6 C11 C12 118.3(5) . . ?
C6 C11 C18 124.5(5) . . ?
C18 C11 C12 116.3(5) . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 C17 119.5(5) . . ?
C17 C12 C11 120.6(5) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C11 118.8(5) . . ?
C19 C18 C23 118.1(5) . . ?
C23 C18 C11 123.1(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(5) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.7(5) . . ?
C22 C23 H23 119.6 . . ?
C1 Fe1 C2 40.2(3) . . ?
C1 Fe1 C3 67.5(3) . . ?
C1 Fe1 C8 154.7(3) . . ?
C1 Fe1 C9 123.1(3) . . ?
C2 Fe1 C8 155.3(3) . . ?
C2 Fe1 C9 163.2(3) . . ?
C3 Fe1 C2 39.8(3) . . ?
C3 Fe1 C8 116.7(3) . . ?
C3 Fe1 C9 147.5(3) . . ?
C4 Fe1 C1 67.5(3) . . ?
C4 Fe1 C2 67.2(3) . . ?
C4 Fe1 C3 40.3(3) . . ?
C4 Fe1 C5 40.3(3) . . ?
C4 Fe1 C7 119.2(3) . . ?
C4 Fe1 C8 99.0(3) . . ?
C4 Fe1 C9 111.0(3) . . ?
C4 Fe1 C10 147.3(3) . . ?
C5 Fe1 C1 40.7(3) . . ?
C5 Fe1 C2 68.0(3) . . ?
C5 Fe1 C3 68.1(3) . . ?
C5 Fe1 C7 152.1(3) . . ?
C5 Fe1 C8 115.4(3) . . ?
C5 Fe1 C9 99.5(3) . . ?
C5 Fe1 C10 117.1(3) . . ?
C6 Fe1 C1 130.0(3) . . ?
C6 Fe1 C2 118.8(2) . . ?
C6 Fe1 C3 131.5(2) . . ?
C6 Fe1 C4 160.6(3) . . ?
C6 Fe1 C5 158.0(3) . . ?
C6 Fe1 C7 41.7(2) . . ?
C6 Fe1 C8 67.9(2) . . ?
C6 Fe1 C9 68.7(3) . . ?
C6 Fe1 C10 42.3(2) . . ?
C7 Fe1 C1 165.9(3) . . ?
C7 Fe1 C2 128.4(3) . . ?
C7 Fe1 C3 108.8(3) . . ?
C7 Fe1 C8 39.3(3) . . ?
C7 Fe1 C9 67.8(3) . . ?
C9 Fe1 C8 39.8(3) . . ?
C10 Fe1 C1 112.2(3) . . ?
C10 Fe1 C2 135.1(3) . . ?
C10 Fe1 C3 172.3(2) . . ?
C10 Fe1 C7 69.6(3) . . ?
C10 Fe1 C8 67.2(3) . . ?
C10 Fe1 C9 39.6(2) . . ?
F2 B1 F1 108.9(6) . . ?
F2 B1 F3 108.4(7) . . ?
F3 B1 F1 109.1(6) . . ?
F4 B1 F1 110.0(6) . . ?
F4 B1 F2 113.2(7) . . ?
F4 B1 F3 107.2(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 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 Fe1 58.2(4) . . . . ?
C2 C1 C5 C4 -0.6(7) . . . . ?
C2 C1 C5 Fe1 -60.8(4) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C2 C3 C4 Fe1 59.6(4) . . . . ?
C3 C4 C5 C1 0.5(8) . . . . ?
C3 C4 C5 Fe1 60.9(5) . . . . ?
C5 C1 C2 C3 0.4(7) . . . . ?
C5 C1 C2 Fe1 59.6(5) . . . . ?
C6 C7 C8 C9 -1.8(7) . . . . ?
C6 C7 C8 Fe1 -59.2(4) . . . . ?
C6 C11 C12 C13 -48.2(8) . . . . ?
C6 C11 C12 C17 136.8(6) . . . . ?
C6 C11 C18 C19 141.2(6) . . . . ?
C6 C11 C18 C23 -37.0(8) . . . . ?
C7 C6 C10 C9 -0.5(6) . . . . ?
C7 C6 C10 Fe1 60.8(4) . . . . ?
C7 C6 C11 C12 -177.5(5) . . . . ?
C7 C6 C11 C18 14.1(9) . . . . ?
C7 C8 C9 C10 1.5(7) . . . . ?
C7 C8 C9 Fe1 -56.5(5) . . . . ?
C8 C9 C10 C6 -0.6(7) . . . . ?
C8 C9 C10 Fe1 -59.4(4) . . . . ?
C10 C6 C7 C8 1.4(7) . . . . ?
C10 C6 C7 Fe1 -60.6(4) . . . . ?
C10 C6 C11 C12 -26.9(8) . . . . ?
C10 C6 C11 C18 164.7(5) . . . . ?
C11 C6 C7 C8 155.5(6) . . . . ?
C11 C6 C7 Fe1 93.5(6) . . . . ?
C11 C6 C10 C9 -156.4(6) . . . . ?
C11 C6 C10 Fe1 -95.1(5) . . . . ?
C11 C12 C13 C14 -173.8(5) . . . . ?
C11 C12 C17 C16 175.5(5) . . . . ?
C11 C18 C19 C20 -175.5(5) . . . . ?
C11 C18 C23 C22 175.9(5) . . . . ?
C12 C11 C18 C19 -27.4(7) . . . . ?
C12 C11 C18 C23 154.4(5) . . . . ?
C12 C13 C14 C15 -2.0(9) . . . . ?
C13 C12 C17 C16 0.6(9) . . . . ?
C13 C14 C15 C16 1.0(9) . . . . ?
C14 C15 C16 C17 0.7(9) . . . . ?
C15 C16 C17 C12 -1.5(9) . . . . ?
C17 C12 C13 C14 1.2(9) . . . . ?
C18 C11 C12 C13 121.1(6) . . . . ?
C18 C11 C12 C17 -53.8(7) . . . . ?
C18 C19 C20 C21 -1.8(8) . . . . ?
C19 C18 C23 C22 -2.3(8) . . . . ?
C19 C20 C21 C22 0.2(9) . . . . ?
C20 C21 C22 C23 0.4(9) . . . . ?
C21 C22 C23 C18 0.7(9) . . . . ?
C23 C18 C19 C20 2.8(8) . . . . ?
Br1 C1 C2 C3 174.6(5) . . . . ?
Br1 C1 C2 Fe1 -126.2(5) . . . . ?
Br1 C1 C5 C4 -174.6(5) . . . . ?
Br1 C1 C5 Fe1 125.1(6) . . . . ?
Fe1 C1 C2 C3 -59.2(4) . . . . ?
Fe1 C1 C5 C4 60.2(5) . . . . ?
Fe1 C2 C3 C4 -58.3(4) . . . . ?
Fe1 C3 C4 C5 -59.9(5) . . . . ?
Fe1 C4 C5 C1 -60.4(5) . . . . ?
Fe1 C6 C7 C8 62.0(4) . . . . ?
Fe1 C6 C10 C9 -61.3(4) . . . . ?
Fe1 C6 C11 C12 -101.7(5) . . . . ?
Fe1 C6 C11 C18 89.9(6) . . . . ?
Fe1 C7 C8 C9 57.4(5) . . . . ?
Fe1 C8 C9 C10 58.0(4) . . . . ?
Fe1 C9 C10 C6 58.7(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_i3327
_database_code_depnum_ccdc_archive 'CCDC 2183323'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H33 Fe N2 P'
_chemical_formula_sum            'C42 H33 Fe N2 P'
_chemical_formula_weight         652.52
_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'
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           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                   10.1852(8)
_cell_length_b                   12.9446(11)
_cell_length_c                   13.390(2)
_cell_angle_alpha                85.398(10)
_cell_angle_beta                 71.395(9)
_cell_angle_gamma                70.741(7)
_cell_volume                     1578.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15723
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      1.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.9117
_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    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 7 -2 0.0860
5 6 3 0.0950
6 -1 5 0.0790
-4 -7 -2 0.0510
-6 -3 -4 0.0540
0 0 -1 0.0140
0 0 1 0.0200

_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11950
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.269
_diffrn_reflns_theta_min         1.605
_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 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
 207 frames, detector distance = 125 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                5133
_reflns_number_total             6340
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.056
_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)+(0.0474P)²+0.8380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42)
;
_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 0.58453(3) 0.37605(2) 0.67559(2) 0.01790(9) Uani 1 1 d . . . . .
P1 P 0.59318(6) 0.70547(4) 0.65692(4) 0.01879(12) Uani 1 1 d . . . . .
N1 N 0.53900(19) 0.62294(13) 0.61338(14) 0.0209(4) Uani 1 1 d . . . . .
C1 C 0.4837(2) 0.54630(15) 0.67543(16) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.4687(2) 0.18139(15) 0.91308(16) 0.0300(4) Uani 1 1 d . . . . .
C2 C 0.4075(2) 0.48623(16) 0.64341(17) 0.0210(4) Uani 1 1 d . . . . .
H2 H 0.3895 0.4915 0.5775 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3633(2) 0.41751(16) 0.72641(17) 0.0229(4) Uani 1 1 d . . . . .
H3 H 0.3087 0.3706 0.7262 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4148(2) 0.43098(16) 0.80967(17) 0.0223(4) Uani 1 1 d . . . . .
H4 H 0.4007 0.3949 0.8750 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4914(2) 0.50839(16) 0.77777(16) 0.0216(4) Uani 1 1 d . . . . .
H5 H 0.5397 0.5312 0.8177 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7336(2) 0.23348(16) 0.70053(16) 0.0210(4) Uani 1 1 d . . . . .
C7 C 0.6712(2) 0.21626(16) 0.62401(17) 0.0216(4) Uani 1 1 d . . . . .
H7 H 0.6190 0.1662 0.6292 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7007(2) 0.28690(17) 0.53893(17) 0.0236(5) Uani 1 1 d . . . . .
H8 H 0.6713 0.2927 0.4775 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7815(2) 0.34713(17) 0.56193(17) 0.0242(5) Uani 1 1 d . . . . .
H9 H 0.8155 0.4005 0.5183 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8033(2) 0.31472(17) 0.66090(17) 0.0227(4) Uani 1 1 d . . . . .
H10 H 0.8547 0.3420 0.6947 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7376(2) 0.16796(16) 0.79950(16) 0.0206(4) Uani 1 1 d . . . . .
C12 C 0.5853(2) 0.17653(16) 0.86299(17) 0.0226(4) Uani 1 1 d . . . . .
C13 C 0.8207(2) 0.04529(16) 0.77080(17) 0.0213(4) Uani 1 1 d . . . . .
C14 C 0.7898(2) -0.03433(17) 0.84205(18) 0.0238(5) Uani 1 1 d . . . . .
H14 H 0.7164 -0.0130 0.9083 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8650(3) -0.14457(18) 0.81750(19) 0.0284(5) Uani 1 1 d . . . . .
H15 H 0.8434 -0.1982 0.8669 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9715(2) -0.17626(18) 0.72101(19) 0.0294(5) Uani 1 1 d . . . . .
H16 H 1.0229 -0.2517 0.7037 0.035 Uiso 1 1 calc R U . . .
C17 C 1.0028(2) -0.09796(18) 0.65000(19) 0.0281(5) Uani 1 1 d . . . . .
H17 H 1.0763 -0.1197 0.5838 0.034 Uiso 1 1 calc R U . . .
C18 C 0.9279(2) 0.01246(17) 0.67445(18) 0.0239(5) Uani 1 1 d . . . . .
H18 H 0.9503 0.0658 0.6249 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8066(2) 0.21505(16) 0.86418(16) 0.0209(4) Uani 1 1 d . . . . .
C20 C 0.9574(2) 0.18391(17) 0.83949(18) 0.0259(5) Uani 1 1 d . . . . .
H20 H 1.0172 0.1292 0.7861 0.031 Uiso 1 1 calc R U . . .
C21 C 1.0228(3) 0.23093(18) 0.89097(19) 0.0297(5) Uani 1 1 d . . . . .
H21 H 1.1264 0.2090 0.8725 0.036 Uiso 1 1 calc R U . . .
C22 C 0.9365(3) 0.30991(18) 0.96941(19) 0.0299(5) Uani 1 1 d . . . . .
H22 H 0.9804 0.3423 1.0055 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7864(3) 0.34136(18) 0.99488(18) 0.0304(5) Uani 1 1 d . . . . .
H23 H 0.7269 0.3954 1.0490 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7215(2) 0.29505(17) 0.94244(17) 0.0257(5) Uani 1 1 d . . . . .
H24 H 0.6179 0.3182 0.9602 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6527(2) 0.78849(16) 0.54892(17) 0.0205(4) Uani 1 1 d . . . . .
C26 C 0.6233(2) 0.78304(18) 0.45507(17) 0.0255(5) Uani 1 1 d . . . . .
H26 H 0.5834 0.7292 0.4453 0.031 Uiso 1 1 calc R U . . .
C27 C 0.6519(3) 0.85569(19) 0.37632(18) 0.0300(5) Uani 1 1 d . . . . .
H27 H 0.6330 0.8511 0.3121 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7080(2) 0.93509(18) 0.39080(18) 0.0288(5) Uani 1 1 d . . . . .
H28 H 0.7246 0.9865 0.3374 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7400(3) 0.93986(18) 0.48302(18) 0.0291(5) Uani 1 1 d . . . . .
H29 H 0.7800 0.9938 0.4923 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7140(2) 0.86622(18) 0.56174(18) 0.0258(5) Uani 1 1 d . . . . .
H30 H 0.7379 0.8687 0.6243 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4518(2) 0.80152(16) 0.75738(16) 0.0202(4) Uani 1 1 d . . . . .
C32 C 0.3077(2) 0.80452(16) 0.77873(17) 0.0218(4) Uani 1 1 d . . . . .
H32 H 0.2864 0.7535 0.7443 0.026 Uiso 1 1 calc R U . . .
C33 C 0.1951(2) 0.88140(17) 0.84990(17) 0.0243(5) Uani 1 1 d . . . . .
H33 H 0.0970 0.8827 0.8647 0.029 Uiso 1 1 calc R U . . .
C34 C 0.2256(2) 0.95623(17) 0.89929(17) 0.0245(5) Uani 1 1 d . . . . .
H34 H 0.1483 1.0085 0.9486 0.029 Uiso 1 1 calc R U . . .
C35 C 0.3683(2) 0.95542(18) 0.87724(17) 0.0258(5) Uani 1 1 d . . . . .
H35 H 0.3885 1.0081 0.9103 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4808(2) 0.87850(17) 0.80754(17) 0.0230(4) Uani 1 1 d . . . . .
H36 H 0.5787 0.8776 0.7933 0.028 Uiso 1 1 calc R U . . .
C37 C 0.7439(2) 0.64442(16) 0.71072(17) 0.0210(4) Uani 1 1 d . . . . .
C38 C 0.7230(2) 0.64085(17) 0.81857(17) 0.0236(4) Uani 1 1 d . . . . .
H38 H 0.6302 0.6786 0.8665 0.028 Uiso 1 1 calc R U . . .
C39 C 0.8380(2) 0.58197(18) 0.85643(18) 0.0265(5) Uani 1 1 d . . . . .
H39 H 0.8237 0.5804 0.9301 0.032 Uiso 1 1 calc R U . . .
C40 C 0.9723(2) 0.52593(18) 0.78751(19) 0.0288(5) Uani 1 1 d . . . . .
H40 H 1.0500 0.4849 0.8138 0.035 Uiso 1 1 calc R U . . .
C41 C 0.9944(2) 0.52924(18) 0.67961(19) 0.0286(5) Uani 1 1 d . . . . .
H41 H 1.0874 0.4913 0.6321 0.034 Uiso 1 1 calc R U . . .
C42 C 0.8801(2) 0.58824(17) 0.64108(18) 0.0247(5) Uani 1 1 d . . . . .
H42 H 0.8950 0.5902 0.5673 0.030 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 C1 2.1022(19) . ?
Fe1 C2 2.0424(19) . ?
Fe1 C3 2.027(2) . ?
Fe1 C4 2.032(2) . ?
Fe1 C5 2.045(2) . ?
Fe1 C6 2.049(2) . ?
Fe1 C7 2.042(2) . ?
Fe1 C8 2.034(2) . ?
Fe1 C9 2.032(2) . ?
Fe1 C10 2.052(2) . ?
P1 N1 1.5748(18) . ?
P1 C25 1.798(2) . ?
P1 C31 1.811(2) . ?
P1 C37 1.821(2) . ?
N1 C1 1.389(3) . ?
C1 C2 1.434(3) . ?
C1 C5 1.435(3) . ?
N2 C12 1.146(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.431(3) . ?
C6 C10 1.433(3) . ?
C6 C11 1.519(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.421(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.484(3) . ?
C11 C13 1.546(3) . ?
C11 C19 1.540(3) . ?
C13 C14 1.391(3) . ?
C13 C18 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 C24 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 C30 1.394(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C36 1.400(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(3) . ?
C37 C42 1.393(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(3) . ?
C42 H42 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
C2 Fe1 C1 40.44(8) . . ?
C2 Fe1 C5 68.38(8) . . ?
C2 Fe1 C6 162.91(8) . . ?
C2 Fe1 C10 152.94(9) . . ?
C3 Fe1 C1 68.33(8) . . ?
C3 Fe1 C2 40.83(8) . . ?
C3 Fe1 C4 40.91(9) . . ?
C3 Fe1 C5 68.66(9) . . ?
C3 Fe1 C6 127.69(8) . . ?
C3 Fe1 C7 108.74(9) . . ?
C3 Fe1 C8 119.53(9) . . ?
C3 Fe1 C9 153.27(9) . . ?
C3 Fe1 C10 165.18(9) . . ?
C4 Fe1 C1 68.43(8) . . ?
C4 Fe1 C2 68.72(9) . . ?
C4 Fe1 C5 40.90(8) . . ?
C4 Fe1 C6 110.96(8) . . ?
C4 Fe1 C7 123.67(9) . . ?
C4 Fe1 C8 156.79(9) . . ?
C4 Fe1 C10 127.42(9) . . ?
C5 Fe1 C1 40.47(8) . . ?
C5 Fe1 C6 123.36(8) . . ?
C5 Fe1 C10 108.28(9) . . ?
C6 Fe1 C1 156.48(8) . . ?
C6 Fe1 C10 40.91(8) . . ?
C7 Fe1 C1 159.35(8) . . ?
C7 Fe1 C2 123.96(8) . . ?
C7 Fe1 C5 159.33(9) . . ?
C7 Fe1 C6 40.96(8) . . ?
C7 Fe1 C10 68.69(9) . . ?
C8 Fe1 C1 121.40(8) . . ?
C8 Fe1 C2 104.31(8) . . ?
C8 Fe1 C5 158.92(9) . . ?
C8 Fe1 C6 68.96(8) . . ?
C8 Fe1 C7 40.81(8) . . ?
C8 Fe1 C10 68.74(9) . . ?
C9 Fe1 C1 104.48(8) . . ?
C9 Fe1 C2 117.09(9) . . ?
C9 Fe1 C4 162.33(9) . . ?
C9 Fe1 C5 123.43(9) . . ?
C9 Fe1 C6 68.72(8) . . ?
C9 Fe1 C7 68.49(9) . . ?
C9 Fe1 C8 40.75(9) . . ?
C9 Fe1 C10 40.72(8) . . ?
C10 Fe1 C1 119.43(8) . . ?
N1 P1 C25 107.11(10) . . ?
N1 P1 C31 114.41(10) . . ?
N1 P1 C37 116.01(9) . . ?
C25 P1 C31 105.09(9) . . ?
C25 P1 C37 107.59(10) . . ?
C31 P1 C37 105.93(10) . . ?
C1 N1 P1 123.23(15) . . ?
N1 C1 Fe1 128.26(14) . . ?
N1 C1 C2 123.68(18) . . ?
N1 C1 C5 129.93(19) . . ?
C2 C1 Fe1 67.54(11) . . ?
C2 C1 C5 106.38(18) . . ?
C5 C1 Fe1 67.63(11) . . ?
Fe1 C2 H2 124.9 . . ?
C1 C2 Fe1 72.02(11) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 Fe1 69.01(11) . . ?
C3 C2 C1 108.78(18) . . ?
C3 C2 H2 125.6 . . ?
Fe1 C3 H3 125.8 . . ?
C2 C3 Fe1 70.16(12) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 69.74(12) . . ?
C4 C3 C2 108.23(19) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 126.1 . . ?
C3 C4 Fe1 69.35(12) . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.73(19) . . ?
C5 C4 Fe1 70.03(12) . . ?
C5 C4 H4 126.1 . . ?
Fe1 C5 H5 125.0 . . ?
C1 C5 Fe1 71.90(11) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 Fe1 69.07(12) . . ?
C4 C5 C1 108.79(19) . . ?
C4 C5 H5 125.6 . . ?
C7 C6 Fe1 69.27(11) . . ?
C7 C6 C10 107.47(18) . . ?
C7 C6 C11 125.29(19) . . ?
C10 C6 Fe1 69.67(11) . . ?
C10 C6 C11 126.95(19) . . ?
C11 C6 Fe1 131.13(14) . . ?
Fe1 C7 H7 126.6 . . ?
C6 C7 Fe1 69.77(11) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 69.28(12) . . ?
C8 C7 C6 108.25(19) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 126.0 . . ?
C7 C8 Fe1 69.91(12) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 69.55(12) . . ?
C9 C8 C7 107.84(18) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 125.9 . . ?
C8 C9 Fe1 69.71(12) . . ?
C8 C9 H9 125.6 . . ?
C8 C9 C10 108.84(19) . . ?
C10 C9 Fe1 70.41(12) . . ?
C10 C9 H9 125.6 . . ?
Fe1 C10 H10 127.1 . . ?
C6 C10 Fe1 69.42(12) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 Fe1 68.87(12) . . ?
C9 C10 C6 107.58(19) . . ?
C9 C10 H10 126.2 . . ?
C6 C11 C13 110.54(17) . . ?
C6 C11 C19 109.62(17) . . ?
C12 C11 C6 108.45(16) . . ?
C12 C11 C13 106.83(17) . . ?
C12 C11 C19 109.45(17) . . ?
C19 C11 C13 111.85(16) . . ?
N2 C12 C11 178.7(2) . . ?
C14 C13 C11 120.37(19) . . ?
C18 C13 C11 120.88(19) . . ?
C18 C13 C14 118.75(19) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.3(2) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C11 120.07(18) . . ?
C20 C19 C24 118.3(2) . . ?
C24 C19 C11 121.45(19) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 P1 119.50(16) . . ?
C30 C25 P1 120.64(16) . . ?
C30 C25 C26 119.5(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.9(2) . . ?
C29 C30 H30 120.1 . . ?
C32 C31 P1 118.40(16) . . ?
C32 C31 C36 119.02(19) . . ?
C36 C31 P1 122.36(16) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.3(2) . . ?
C35 C36 H36 119.8 . . ?
C38 C37 P1 122.14(16) . . ?
C38 C37 C42 119.60(19) . . ?
C42 C37 P1 117.78(16) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(2) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0(2) . . ?
C41 C42 H42 120.0 . . ?

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 C1 C2 C3 59.46(13) . . . . ?
Fe1 C1 C5 C4 -59.46(14) . . . . ?
Fe1 C2 C3 C4 59.57(14) . . . . ?
Fe1 C3 C4 C5 59.75(14) . . . . ?
Fe1 C4 C5 C1 61.22(14) . . . . ?
Fe1 C6 C7 C8 58.77(14) . . . . ?
Fe1 C6 C10 C9 -58.47(14) . . . . ?
Fe1 C6 C11 C12 34.7(3) . . . . ?
Fe1 C6 C11 C13 151.55(16) . . . . ?
Fe1 C6 C11 C19 -84.7(2) . . . . ?
Fe1 C7 C8 C9 59.42(14) . . . . ?
Fe1 C8 C9 C10 59.75(14) . . . . ?
Fe1 C9 C10 C6 58.81(14) . . . . ?
P1 N1 C1 Fe1 -106.40(18) . . . . ?
P1 N1 C1 C2 166.99(15) . . . . ?
P1 N1 C1 C5 -14.8(3) . . . . ?
P1 C25 C26 C27 171.99(17) . . . . ?
P1 C25 C30 C29 -170.84(17) . . . . ?
P1 C31 C32 C33 -175.80(15) . . . . ?
P1 C31 C36 C35 174.84(16) . . . . ?
P1 C37 C38 C39 172.26(17) . . . . ?
P1 C37 C42 C41 -172.40(17) . . . . ?
N1 P1 C25 C26 10.0(2) . . . . ?
N1 P1 C25 C30 -176.74(16) . . . . ?
N1 P1 C31 C32 -7.62(19) . . . . ?
N1 P1 C31 C36 177.86(16) . . . . ?
N1 P1 C37 C38 -104.50(19) . . . . ?
N1 P1 C37 C42 67.51(19) . . . . ?
N1 C1 C2 Fe1 121.99(19) . . . . ?
N1 C1 C2 C3 -178.55(18) . . . . ?
N1 C1 C5 Fe1 -121.9(2) . . . . ?
N1 C1 C5 C4 178.62(19) . . . . ?
C1 C2 C3 Fe1 -61.33(13) . . . . ?
C1 C2 C3 C4 -1.8(2) . . . . ?
C2 C1 C5 Fe1 56.53(13) . . . . ?
C2 C1 C5 C4 -2.9(2) . . . . ?
C2 C3 C4 Fe1 -59.84(14) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 Fe1 -59.32(14) . . . . ?
C3 C4 C5 C1 1.9(2) . . . . ?
C5 C1 C2 Fe1 -56.58(13) . . . . ?
C5 C1 C2 C3 2.9(2) . . . . ?
C6 C7 C8 Fe1 -59.08(14) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C6 C11 C13 C14 -153.59(19) . . . . ?
C6 C11 C13 C18 27.0(3) . . . . ?
C6 C11 C19 C20 -83.4(2) . . . . ?
C6 C11 C19 C24 91.6(2) . . . . ?
C7 C6 C10 Fe1 59.18(13) . . . . ?
C7 C6 C10 C9 0.7(2) . . . . ?
C7 C6 C11 C12 -57.7(3) . . . . ?
C7 C6 C11 C13 59.1(3) . . . . ?
C7 C6 C11 C19 -177.13(18) . . . . ?
C7 C8 C9 Fe1 -59.65(14) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 C9 C10 Fe1 -59.31(14) . . . . ?
C8 C9 C10 C6 -0.5(2) . . . . ?
C10 C6 C7 Fe1 -59.43(14) . . . . ?
C10 C6 C7 C8 -0.7(2) . . . . ?
C10 C6 C11 C12 129.3(2) . . . . ?
C10 C6 C11 C13 -113.9(2) . . . . ?
C10 C6 C11 C19 9.9(3) . . . . ?
C11 C6 C7 Fe1 126.4(2) . . . . ?
C11 C6 C7 C8 -174.81(18) . . . . ?
C11 C6 C10 Fe1 -126.8(2) . . . . ?
C11 C6 C10 C9 174.74(19) . . . . ?
C11 C13 C14 C15 -179.22(19) . . . . ?
C11 C13 C18 C17 179.34(19) . . . . ?
C11 C19 C20 C21 175.09(19) . . . . ?
C11 C19 C24 C23 -175.75(19) . . . . ?
C12 C11 C13 C14 -35.8(3) . . . . ?
C12 C11 C13 C18 144.85(19) . . . . ?
C12 C11 C19 C20 157.78(19) . . . . ?
C12 C11 C19 C24 -27.2(3) . . . . ?
C13 C11 C19 C20 39.6(3) . . . . ?
C13 C11 C19 C24 -145.4(2) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C19 C11 C13 C14 84.0(2) . . . . ?
C19 C11 C13 C18 -95.4(2) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C19 C24 C23 -0.6(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C19 0.8(3) . . . . ?
C24 C19 C20 C21 -0.1(3) . . . . ?
C25 P1 N1 C1 -179.43(15) . . . . ?
C25 P1 C31 C32 109.57(17) . . . . ?
C25 P1 C31 C36 -64.95(19) . . . . ?
C25 P1 C37 C38 135.62(18) . . . . ?
C25 P1 C37 C42 -52.36(19) . . . . ?
C25 C26 C27 C28 -0.9(3) . . . . ?
C26 C25 C30 C29 2.4(3) . . . . ?
C26 C27 C28 C29 2.0(3) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
C28 C29 C30 C25 -1.3(3) . . . . ?
C30 C25 C26 C27 -1.3(3) . . . . ?
C31 P1 N1 C1 -63.41(18) . . . . ?
C31 P1 C25 C26 -112.05(18) . . . . ?
C31 P1 C25 C30 61.20(19) . . . . ?
C31 P1 C37 C38 23.6(2) . . . . ?
C31 P1 C37 C42 -164.35(16) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C33 C34 C35 C36 -1.3(3) . . . . ?
C34 C35 C36 C31 0.9(3) . . . . ?
C36 C31 C32 C33 -1.1(3) . . . . ?
C37 P1 N1 C1 60.44(19) . . . . ?
C37 P1 C25 C26 135.39(17) . . . . ?
C37 P1 C25 C30 -51.36(19) . . . . ?
C37 P1 C31 C32 -136.70(16) . . . . ?
C37 P1 C31 C36 48.78(19) . . . . ?
C37 C38 C39 C40 -0.8(3) . . . . ?
C38 C37 C42 C41 -0.2(3) . . . . ?
C38 C39 C40 C41 1.0(3) . . . . ?
C39 C40 C41 C42 -0.7(3) . . . . ?
C40 C41 C42 C37 0.4(3) . . . . ?
C42 C37 C38 C39 0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '125.0 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 98.3
_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 52.7
_STOE_evaluation_LANA_max_2theta_desired 52.7
_STOE_evaluation_LANA_mean_redundancy 1.9
_STOE_evaluation_LANA_number_refls_after_OR 11951
_STOE_evaluation_LANA_number_refls_outliers 1219
_STOE_evaluation_LANA_number_refls_total 13170
_STOE_evaluation_LANA_number_refls_unique 6341
_STOE_evaluation_LANA_number_refls_written 11951
_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           5.6   11.2   16.8   22.4   28.0   33.6   39.2   44.8   50.4
#----------------------------------------------------------------------------
<Resolution>    6.49   3.51   2.39   1.81   1.46   1.22   1.06   0.93   0.84
N(total)          56    239    502    874   1329   1840   2398   2950   2982
<Redundancy>     2.0    2.0    2.0    1.9    2.0    1.9    1.9    1.9    1.8
Complet. [%%]    96.2   98.2   98.7   99.5  100.0  100.0   99.9   99.8   94.1
<I/sigma>      569.5  320.6  142.3  116.6   67.9   41.7   26.1   15.4    7.8
R(int)         0.039  0.022  0.019  0.019  0.023  0.029  0.037  0.050  0.084
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     i3327
_STOE_measurement_max_exposure_per_frame '180.0 s'
_STOE_measurement_mean_exposure_per_frame '180.0 s'
_STOE_measurement_min_exposure_per_frame '180.0 s'
_STOE_measurement_total_exposure_time '10.3 h'
_STOE_measurement_total_frame_number 207
_STOE_measurement_total_run_number 2
_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_i2982
_database_code_depnum_ccdc_archive 'CCDC 2183324'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 Fe N2'
_chemical_formula_sum            'C24 H20 Fe N2'
_chemical_formula_weight         392.27
_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'
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/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                   8.5730(5)
_cell_length_b                   16.7375(6)
_cell_length_c                   14.4353(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.502(4)
_cell_angle_gamma                90
_cell_volume                     2064.94(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21116
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      1.22
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_correction_T_min  0.3298
_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    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 -3 0.0960
3 0 4 0.1780
-1 0 4 0.1740
1 0 -5 0.1590
2 0 -1 0.1410
0 -1 0 0.0650
0 1 0 0.1050

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12497
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.784
_diffrn_reflns_theta_min         1.866
_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 0.991
_diffrn_measurement_details      
;
 207 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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3843
_reflns_number_total             4373
_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 1.33.0.0 (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.054
_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)+(0.1569P)²+1.1072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24)
;
_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 0.71974(5) 0.81821(2) 0.65871(3) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.6487(3) 0.88760(16) 0.85525(18) 0.0340(6) Uani 1 1 d . . . . .
H1A H 0.564(5) 0.855(2) 0.861(3) 0.041(10) Uiso 1 1 d . . . . .
H1B H 0.604(5) 0.939(3) 0.835(3) 0.048(11) Uiso 1 1 d . . . . .
N2 N 0.3723(3) 0.74506(16) 0.81636(18) 0.0379(6) Uani 1 1 d . . . . .
C1 C 0.7527(4) 0.85700(17) 0.7955(2) 0.0311(6) Uani 1 1 d . . . . .
C2 C 0.7921(4) 0.77442(18) 0.7872(2) 0.0356(7) Uani 1 1 d . . . . .
H2 H 0.7458 0.7312 0.8178 0.043 Uiso 1 1 calc R U . . .
C3 C 0.9125(4) 0.7683(2) 0.7254(3) 0.0475(9) Uani 1 1 d . . . . .
H3 H 0.9612 0.7203 0.7076 0.057 Uiso 1 1 calc R U . . .
C4 C 0.9468(4) 0.8456(3) 0.6951(3) 0.0487(9) Uani 1 1 d . . . . .
H4 H 1.0236 0.8587 0.6536 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8476(4) 0.90080(19) 0.7368(2) 0.0386(7) Uani 1 1 d . . . . .
H5 H 0.8452 0.9570 0.7273 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5317(3) 0.75289(15) 0.61004(17) 0.0235(5) Uani 1 1 d . . . . .
C7 C 0.4901(4) 0.83555(17) 0.6168(2) 0.0295(6) Uani 1 1 d . . . . .
H7 H 0.4125 0.8567 0.6535 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5839(4) 0.88007(17) 0.5597(2) 0.0376(7) Uani 1 1 d . . . . .
H8 H 0.5808 0.9363 0.5511 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6837(5) 0.82600(18) 0.5176(2) 0.0389(8) Uani 1 1 d . . . . .
H9 H 0.7599 0.8402 0.4762 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6521(4) 0.74707(16) 0.54722(19) 0.0293(6) Uani 1 1 d . . . . .
H10 H 0.7016 0.6995 0.5288 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4476(3) 0.68595(13) 0.65747(18) 0.0221(5) Uani 1 1 d . . . . .
C12 C 0.4053(3) 0.71851(15) 0.74752(18) 0.0272(6) Uani 1 1 d . . . . .
C13 C 0.2921(3) 0.66309(15) 0.60257(18) 0.0223(5) Uani 1 1 d . . . . .
C14 C 0.1977(3) 0.60567(15) 0.64015(19) 0.0263(5) Uani 1 1 d . . . . .
H14 H 0.2295 0.5821 0.6984 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0580(3) 0.58280(17) 0.5933(2) 0.0322(6) Uani 1 1 d . . . . .
H15 H -0.0057 0.5436 0.6194 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0108(3) 0.61695(16) 0.5083(2) 0.0315(6) Uani 1 1 d . . . . .
H16 H -0.0857 0.6016 0.4765 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1041(4) 0.67326(16) 0.4700(2) 0.0300(6) Uani 1 1 d . . . . .
H17 H 0.0723 0.6961 0.4113 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2452(3) 0.69671(16) 0.51722(19) 0.0255(5) Uani 1 1 d . . . . .
H18 H 0.3089 0.7357 0.4908 0.031 Uiso 1 1 calc R U . . .
C19 C 0.5479(3) 0.61063(14) 0.67332(18) 0.0234(5) Uani 1 1 d . . . . .
C20 C 0.5862(3) 0.56695(15) 0.59606(19) 0.0256(5) Uani 1 1 d . . . . .
H20 H 0.5505 0.5845 0.5355 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6761(3) 0.49797(16) 0.6068(2) 0.0298(6) Uani 1 1 d . . . . .
H21 H 0.7030 0.4692 0.5536 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7267(3) 0.47101(17) 0.6948(3) 0.0355(7) Uani 1 1 d . . . . .
H22 H 0.7878 0.4238 0.7023 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6872(4) 0.51361(17) 0.7716(2) 0.0366(7) Uani 1 1 d . . . . .
H23 H 0.7210 0.4951 0.8320 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5986(3) 0.58316(16) 0.76159(19) 0.0291(6) Uani 1 1 d . . . . .
H24 H 0.5727 0.6119 0.8150 0.035 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 C1 2.077(3) . ?
Fe1 C2 2.045(3) . ?
Fe1 C3 2.026(3) . ?
Fe1 C4 2.028(3) . ?
Fe1 C5 2.047(3) . ?
Fe1 C6 2.027(3) . ?
Fe1 C7 2.035(3) . ?
Fe1 C8 2.051(3) . ?
Fe1 C9 2.040(3) . ?
Fe1 C10 2.049(3) . ?
N1 H1A 0.91(4) . ?
N1 H1B 0.99(5) . ?
N1 C1 1.386(4) . ?
N2 C12 1.144(4) . ?
C1 C2 1.430(4) . ?
C1 C5 1.423(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(4) . ?
C6 C10 1.430(4) . ?
C6 C11 1.524(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.409(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.421(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.481(4) . ?
C11 C13 1.545(4) . ?
C11 C19 1.533(3) . ?
C13 C14 1.394(4) . ?
C13 C18 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(4) . ?
C19 C24 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C24 H24 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
C2 Fe1 C1 40.59(12) . . ?
C2 Fe1 C5 68.35(13) . . ?
C2 Fe1 C8 158.09(14) . . ?
C2 Fe1 C10 123.45(11) . . ?
C3 Fe1 C1 68.41(13) . . ?
C3 Fe1 C2 40.84(15) . . ?
C3 Fe1 C4 40.49(18) . . ?
C3 Fe1 C5 68.59(14) . . ?
C3 Fe1 C6 122.62(14) . . ?
C3 Fe1 C7 159.09(16) . . ?
C3 Fe1 C8 159.41(17) . . ?
C3 Fe1 C9 123.67(16) . . ?
C3 Fe1 C10 107.67(13) . . ?
C4 Fe1 C1 68.10(13) . . ?
C4 Fe1 C2 68.25(16) . . ?
C4 Fe1 C5 40.83(14) . . ?
C4 Fe1 C7 158.67(17) . . ?
C4 Fe1 C8 123.18(16) . . ?
C4 Fe1 C9 108.12(16) . . ?
C4 Fe1 C10 122.76(13) . . ?
C5 Fe1 C1 40.36(13) . . ?
C5 Fe1 C8 107.04(13) . . ?
C5 Fe1 C10 158.67(13) . . ?
C6 Fe1 C1 122.91(12) . . ?
C6 Fe1 C2 107.30(12) . . ?
C6 Fe1 C4 158.79(14) . . ?
C6 Fe1 C5 158.76(13) . . ?
C6 Fe1 C7 41.35(10) . . ?
C6 Fe1 C8 68.81(11) . . ?
C6 Fe1 C9 68.57(12) . . ?
C6 Fe1 C10 41.06(11) . . ?
C7 Fe1 C1 107.11(12) . . ?
C7 Fe1 C2 122.55(13) . . ?
C7 Fe1 C5 122.10(13) . . ?
C7 Fe1 C8 40.36(13) . . ?
C7 Fe1 C9 68.11(14) . . ?
C7 Fe1 C10 69.02(12) . . ?
C8 Fe1 C1 122.13(12) . . ?
C9 Fe1 C1 158.12(12) . . ?
C9 Fe1 C2 160.03(14) . . ?
C9 Fe1 C5 122.64(13) . . ?
C9 Fe1 C8 40.47(15) . . ?
C9 Fe1 C10 40.68(11) . . ?
C10 Fe1 C1 159.65(12) . . ?
C10 Fe1 C8 68.66(13) . . ?
H1A N1 H1B 105(3) . . ?
C1 N1 H1A 113(2) . . ?
C1 N1 H1B 113(2) . . ?
N1 C1 Fe1 131.3(2) . . ?
N1 C1 C2 125.2(3) . . ?
N1 C1 C5 127.3(3) . . ?
C2 C1 Fe1 68.51(16) . . ?
C5 C1 Fe1 68.69(17) . . ?
C5 C1 C2 107.4(3) . . ?
Fe1 C2 H2 125.9 . . ?
C1 C2 Fe1 70.90(17) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 Fe1 68.8(2) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 H2 126.0 . . ?
Fe1 C3 H3 125.4 . . ?
C2 C3 Fe1 70.33(18) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.9(2) . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 H3 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C3 C4 Fe1 69.64(19) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.7(3) . . ?
C5 C4 Fe1 70.29(19) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 125.7 . . ?
C1 C5 Fe1 70.95(16) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 Fe1 68.88(17) . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 H5 126.1 . . ?
C7 C6 Fe1 69.61(16) . . ?
C7 C6 C11 123.3(3) . . ?
C10 C6 Fe1 70.28(15) . . ?
C10 C6 C7 107.8(2) . . ?
C10 C6 C11 128.7(2) . . ?
C11 C6 Fe1 129.22(18) . . ?
Fe1 C7 H7 126.2 . . ?
C6 C7 Fe1 69.04(16) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 70.45(19) . . ?
C8 C7 C6 108.3(3) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 126.9 . . ?
C7 C8 Fe1 69.19(17) . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.8(3) . . ?
C9 C8 Fe1 69.3(2) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 70.21(19) . . ?
C8 C9 H9 125.4 . . ?
C8 C9 C10 109.2(3) . . ?
C10 C9 Fe1 70.01(18) . . ?
C10 C9 H9 125.4 . . ?
Fe1 C10 H10 127.1 . . ?
C6 C10 Fe1 68.65(15) . . ?
C6 C10 H10 126.5 . . ?
C9 C10 Fe1 69.31(18) . . ?
C9 C10 C6 106.9(3) . . ?
C9 C10 H10 126.5 . . ?
C6 C11 C13 111.8(2) . . ?
C6 C11 C19 113.1(2) . . ?
C12 C11 C6 106.3(2) . . ?
C12 C11 C13 106.3(2) . . ?
C12 C11 C19 110.2(2) . . ?
C19 C11 C13 108.92(19) . . ?
N2 C12 C11 178.7(3) . . ?
C14 C13 C11 118.4(2) . . ?
C18 C13 C11 122.3(2) . . ?
C18 C13 C14 119.3(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.0(3) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C11 118.4(2) . . ?
C24 C19 C11 122.6(2) . . ?
C24 C19 C20 118.9(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0(3) . . ?
C23 C24 H24 120.0 . . ?

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 C1 C2 C3 59.0(2) . . . . ?
Fe1 C1 C5 C4 -59.2(2) . . . . ?
Fe1 C2 C3 C4 59.9(2) . . . . ?
Fe1 C3 C4 C5 59.7(2) . . . . ?
Fe1 C4 C5 C1 60.5(2) . . . . ?
Fe1 C6 C7 C8 59.8(2) . . . . ?
Fe1 C6 C10 C9 -59.0(2) . . . . ?
Fe1 C6 C11 C12 53.9(3) . . . . ?
Fe1 C6 C11 C13 169.54(19) . . . . ?
Fe1 C6 C11 C19 -67.1(3) . . . . ?
Fe1 C7 C8 C9 58.8(2) . . . . ?
Fe1 C8 C9 C10 59.3(2) . . . . ?
Fe1 C9 C10 C6 58.5(2) . . . . ?
N1 C1 C2 Fe1 126.2(3) . . . . ?
N1 C1 C2 C3 -174.7(3) . . . . ?
N1 C1 C5 Fe1 -126.5(3) . . . . ?
N1 C1 C5 C4 174.3(3) . . . . ?
C1 C2 C3 Fe1 -60.3(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C1 C5 Fe1 57.7(2) . . . . ?
C2 C1 C5 C4 -1.5(4) . . . . ?
C2 C3 C4 Fe1 -60.2(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 Fe1 -59.3(2) . . . . ?
C3 C4 C5 C1 1.3(4) . . . . ?
C5 C1 C2 Fe1 -57.8(2) . . . . ?
C5 C1 C2 C3 1.2(3) . . . . ?
C6 C7 C8 Fe1 -58.9(2) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C6 C11 C13 C14 -176.5(2) . . . . ?
C6 C11 C13 C18 4.5(3) . . . . ?
C6 C11 C19 C20 -67.4(3) . . . . ?
C6 C11 C19 C24 114.2(3) . . . . ?
C7 C6 C10 Fe1 59.76(19) . . . . ?
C7 C6 C10 C9 0.8(3) . . . . ?
C7 C6 C11 C12 -36.0(3) . . . . ?
C7 C6 C11 C13 79.6(3) . . . . ?
C7 C6 C11 C19 -157.0(2) . . . . ?
C7 C8 C9 Fe1 -58.7(2) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 Fe1 -59.4(2) . . . . ?
C8 C9 C10 C6 -0.9(4) . . . . ?
C10 C6 C7 Fe1 -60.19(19) . . . . ?
C10 C6 C7 C8 -0.4(3) . . . . ?
C10 C6 C11 C12 149.5(3) . . . . ?
C10 C6 C11 C13 -94.9(3) . . . . ?
C10 C6 C11 C19 28.4(4) . . . . ?
C11 C6 C7 Fe1 124.3(2) . . . . ?
C11 C6 C7 C8 -176.0(2) . . . . ?
C11 C6 C10 Fe1 -125.0(3) . . . . ?
C11 C6 C10 C9 176.0(3) . . . . ?
C11 C13 C14 C15 -179.5(2) . . . . ?
C11 C13 C18 C17 179.3(2) . . . . ?
C11 C19 C20 C21 -179.6(2) . . . . ?
C11 C19 C24 C23 178.9(2) . . . . ?
C12 C11 C13 C14 -60.9(3) . . . . ?
C12 C11 C13 C18 120.1(3) . . . . ?
C12 C11 C19 C20 173.7(2) . . . . ?
C12 C11 C19 C24 -4.6(4) . . . . ?
C13 C11 C19 C20 57.5(3) . . . . ?
C13 C11 C19 C24 -120.8(3) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
C19 C11 C13 C14 57.8(3) . . . . ?
C19 C11 C13 C18 -121.2(3) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C19 0.2(4) . . . . ?
C24 C19 C20 C21 -1.3(4) . . . . ?

_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 0.500 170.7 44.3 ?
2 0.000 0.500 0.000 170.7 44.3 ?

_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_sv1005
_database_code_depnum_ccdc_archive 'CCDC 2183328'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_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         'C33 H30 Fe N, C F3 O3 S'
_chemical_formula_sum            'C34 H30 F3 Fe N O3 S'
_chemical_formula_weight         645.50
_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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.2684(3)
_cell_length_b                   16.9671(7)
_cell_length_c                   33.7760(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5884.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.27
_cell_measurement_theta_min      5.04
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    5.251
_exptl_absorpt_correction_T_max  0.8609
_exptl_absorpt_correction_T_min  0.2826
_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            purple
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            13119
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.051
_diffrn_reflns_theta_min         5.041
_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 0.982
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
 804 frames, detector distance = 60 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                4223
_reflns_number_total             5484
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.030
_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)+(0.0597P)²+3.9701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1163
_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:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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 0.06972(4) 0.42920(2) 0.63152(2) 0.03060(13) Uani 1 1 d . . . . .
N1 N 0.2345(2) 0.29476(12) 0.60602(6) 0.0272(5) Uani 1 1 d . . . . .
C1 C 0.2993(2) 0.29207(15) 0.63876(8) 0.0276(6) Uani 1 1 d . . . . .
H1 H 0.3560 0.2481 0.6412 0.033 Uiso 1 1 calc R . . . .
C2 C 0.3001(3) 0.34777(15) 0.67421(8) 0.0288(6) Uani 1 1 d . . . . .
C3 C 0.1784(3) 0.39887(16) 0.67780(9) 0.0316(6) Uani 1 1 d . . . . .
C4 C 0.1712(3) 0.48325(17) 0.67582(9) 0.0368(6) Uani 1 1 d . . . . .
H4 H 0.2432 0.5181 0.6734 0.044 Uiso 1 1 calc R . . . .
C5 C 0.0381(3) 0.50578(18) 0.67815(10) 0.0429(7) Uani 1 1 d . . . . .
H5 H 0.0054 0.5581 0.6768 0.051 Uiso 1 1 calc R . . . .
C6 C -0.0375(3) 0.43638(18) 0.68281(9) 0.0409(7) Uani 1 1 d . . . . .
H6 H -0.1296 0.4344 0.6855 0.049 Uiso 1 1 calc R . . . .
C7 C 0.0477(3) 0.37049(18) 0.68282(9) 0.0349(6) Uani 1 1 d . . . . .
H7 H 0.0226 0.3169 0.6857 0.042 Uiso 1 1 calc R . . . .
C8 C 0.1482(3) 0.35708(15) 0.59344(8) 0.0300(6) Uani 1 1 d . . . . .
C9 C 0.1859(3) 0.43604(15) 0.58341(9) 0.0347(6) Uani 1 1 d . . . . .
H9 H 0.2720 0.4565 0.5825 0.042 Uiso 1 1 calc R . . . .
C10 C 0.0686(3) 0.47766(17) 0.57514(9) 0.0383(7) Uani 1 1 d . . . . .
H10 H 0.0624 0.5316 0.5679 0.046 Uiso 1 1 calc R . . . .
C11 C -0.0375(3) 0.42474(17) 0.57957(9) 0.0381(7) Uani 1 1 d . . . . .
H11 H -0.1268 0.4378 0.5761 0.046 Uiso 1 1 calc R . . . .
C12 C 0.0109(3) 0.34939(16) 0.59003(9) 0.0345(6) Uani 1 1 d . . . . .
H12 H -0.0388 0.3028 0.5940 0.041 Uiso 1 1 calc R . . . .
C13 C 0.2346(3) 0.22653(15) 0.57912(8) 0.0287(6) Uani 1 1 d . . . . .
C14 C 0.3005(3) 0.23198(16) 0.54303(8) 0.0310(6) Uani 1 1 d . . . . .
C15 C 0.2840(3) 0.17049(16) 0.51665(9) 0.0349(6) Uani 1 1 d . . . . .
H15 H 0.3290 0.1718 0.4921 0.042 Uiso 1 1 calc R . . . .
C16 C 0.2032(3) 0.10643(16) 0.52506(9) 0.0346(6) Uani 1 1 d . . . . .
C17 C 0.1416(3) 0.10353(16) 0.56171(9) 0.0325(6) Uani 1 1 d . . . . .
H17 H 0.0869 0.0599 0.5676 0.039 Uiso 1 1 calc R . . . .
C18 C 0.1575(3) 0.16269(15) 0.59008(9) 0.0306(6) Uani 1 1 d . . . . .
C19 C 0.3883(3) 0.30007(17) 0.53349(9) 0.0371(7) Uani 1 1 d . . . . .
H19A H 0.3361 0.3479 0.5302 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.4357 0.2890 0.5089 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.4506 0.3077 0.5551 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.1850(3) 0.04185(18) 0.49500(9) 0.0432(7) Uani 1 1 d . . . . .
H20A H 0.1539 0.0646 0.4701 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.1210 0.0038 0.5049 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.2683 0.0151 0.4905 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.0924(3) 0.15585(17) 0.62995(9) 0.0361(6) Uani 1 1 d . . . . .
H21A H 0.1584 0.1584 0.6509 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.0460 0.1055 0.6316 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.0304 0.1993 0.6333 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.3174(3) 0.29323(15) 0.71096(8) 0.0289(6) Uani 1 1 d . . . . .
C23 C 0.2423(3) 0.30376(17) 0.74511(9) 0.0358(6) Uani 1 1 d . . . . .
H23 H 0.1750 0.3422 0.7454 0.043 Uiso 1 1 calc R . . . .
C24 C 0.2653(3) 0.25860(18) 0.77839(9) 0.0382(7) Uani 1 1 d . . . . .
H24 H 0.2141 0.2666 0.8015 0.046 Uiso 1 1 calc R . . . .
C25 C 0.3618(3) 0.20192(17) 0.77853(9) 0.0355(6) Uani 1 1 d . . . . .
H25 H 0.3755 0.1701 0.8013 0.043 Uiso 1 1 calc R . . . .
C26 C 0.4384(3) 0.19197(17) 0.74509(9) 0.0356(6) Uani 1 1 d . . . . .
H26 H 0.5059 0.1537 0.7450 0.043 Uiso 1 1 calc R . . . .
C27 C 0.4167(3) 0.23768(16) 0.71180(9) 0.0324(6) Uani 1 1 d . . . . .
H27 H 0.4706 0.2310 0.6892 0.039 Uiso 1 1 calc R . . . .
C28 C 0.4229(3) 0.40095(15) 0.67139(9) 0.0299(6) Uani 1 1 d . . . . .
C29 C 0.4928(3) 0.41030(16) 0.63665(9) 0.0331(6) Uani 1 1 d . . . . .
H29 H 0.4678 0.3821 0.6136 0.040 Uiso 1 1 calc R . . . .
C30 C 0.5997(3) 0.46079(17) 0.63539(10) 0.0378(7) Uani 1 1 d . . . . .
H30 H 0.6475 0.4668 0.6115 0.045 Uiso 1 1 calc R . . . .
C31 C 0.6364(3) 0.50209(16) 0.66882(10) 0.0377(7) Uani 1 1 d . . . . .
H31 H 0.7080 0.5375 0.6678 0.045 Uiso 1 1 calc R . . . .
C32 C 0.5684(3) 0.49162(16) 0.70384(10) 0.0388(7) Uani 1 1 d . . . . .
H32 H 0.5945 0.5192 0.7270 0.047 Uiso 1 1 calc R . . . .
C33 C 0.4631(3) 0.44131(16) 0.70527(9) 0.0356(6) Uani 1 1 d . . . . .
H33 H 0.4175 0.4341 0.7295 0.043 Uiso 1 1 calc R . . . .
S1 S 0.68284(7) 0.23129(4) 0.60341(2) 0.03447(17) Uani 1 1 d . . . . .
F1 F 0.6237(2) 0.15038(12) 0.53935(6) 0.0578(5) Uani 1 1 d . . . . .
O1 O 0.5552(2) 0.21552(13) 0.61920(7) 0.0481(6) Uani 1 1 d . . . . .
F2 F 0.6931(2) 0.08058(10) 0.58790(7) 0.0551(5) Uani 1 1 d . . . . .
O2 O 0.6920(2) 0.29974(12) 0.57851(7) 0.0435(5) Uani 1 1 d . . . . .
F3 F 0.82742(18) 0.15060(12) 0.55438(6) 0.0554(5) Uani 1 1 d . . . . .
O3 O 0.7879(2) 0.22109(14) 0.63090(6) 0.0466(5) Uani 1 1 d . . . . .
C34 C 0.7073(3) 0.14972(18) 0.56910(9) 0.0394(7) 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
Fe1 C3 1.988(3) . ?
Fe1 C4 2.041(3) . ?
Fe1 C5 2.067(3) . ?
Fe1 C6 2.056(3) . ?
Fe1 C7 2.012(3) . ?
Fe1 C8 1.950(3) . ?
Fe1 C9 2.019(3) . ?
Fe1 C10 2.074(3) . ?
Fe1 C11 2.073(3) . ?
Fe1 C12 2.040(3) . ?
N1 C1 1.292(3) . ?
N1 C8 1.444(3) . ?
N1 C13 1.472(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.525(4) . ?
C2 C3 1.526(4) . ?
C2 C22 1.558(4) . ?
C2 C28 1.554(4) . ?
C3 C4 1.435(4) . ?
C3 C7 1.436(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.419(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.420(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.435(4) . ?
C8 C12 1.421(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.424(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.420(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.416(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(4) . ?
C13 C18 1.392(4) . ?
C14 C15 1.383(4) . ?
C14 C19 1.501(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(4) . ?
C16 C17 1.391(4) . ?
C16 C20 1.505(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(4) . ?
C18 C21 1.508(4) . ?
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 C23 1.399(4) . ?
C22 C27 1.389(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(4) . ?
C28 C33 1.396(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(4) . ?
C33 H33 0.9500 . ?
S1 O1 1.440(2) . ?
S1 O2 1.437(2) . ?
S1 O3 1.434(2) . ?
S1 C34 1.823(3) . ?
F1 C34 1.322(4) . ?
F2 C34 1.342(4) . ?
F3 C34 1.330(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C4 41.70(11) . . ?
C3 Fe1 C5 69.63(12) . . ?
C3 Fe1 C6 69.72(12) . . ?
C3 Fe1 C7 42.06(11) . . ?
C3 Fe1 C9 108.42(12) . . ?
C3 Fe1 C10 145.84(12) . . ?
C3 Fe1 C11 162.58(11) . . ?
C3 Fe1 C12 122.31(11) . . ?
C4 Fe1 C5 40.49(12) . . ?
C4 Fe1 C6 68.24(13) . . ?
C4 Fe1 C10 119.85(12) . . ?
C4 Fe1 C11 155.25(12) . . ?
C5 Fe1 C10 116.70(13) . . ?
C5 Fe1 C11 125.74(12) . . ?
C6 Fe1 C5 40.26(13) . . ?
C6 Fe1 C10 138.33(12) . . ?
C6 Fe1 C11 115.50(13) . . ?
C7 Fe1 C4 69.41(12) . . ?
C7 Fe1 C5 68.73(13) . . ?
C7 Fe1 C6 40.83(12) . . ?
C7 Fe1 C9 142.01(11) . . ?
C7 Fe1 C10 170.60(12) . . ?
C7 Fe1 C11 130.64(12) . . ?
C7 Fe1 C12 103.28(12) . . ?
C8 Fe1 C3 97.15(11) . . ?
C8 Fe1 C4 123.68(12) . . ?
C8 Fe1 C5 164.15(12) . . ?
C8 Fe1 C6 144.52(12) . . ?
C8 Fe1 C7 107.70(12) . . ?
C8 Fe1 C9 42.35(11) . . ?
C8 Fe1 C10 69.23(11) . . ?
C8 Fe1 C11 68.80(12) . . ?
C8 Fe1 C12 41.65(11) . . ?
C9 Fe1 C4 105.21(13) . . ?
C9 Fe1 C5 132.05(13) . . ?
C9 Fe1 C6 172.28(13) . . ?
C9 Fe1 C10 40.69(11) . . ?
C9 Fe1 C11 68.60(12) . . ?
C9 Fe1 C12 70.15(12) . . ?
C11 Fe1 C10 40.05(12) . . ?
C12 Fe1 C4 162.36(11) . . ?
C12 Fe1 C5 153.35(13) . . ?
C12 Fe1 C6 117.34(13) . . ?
C12 Fe1 C10 68.34(12) . . ?
C12 Fe1 C11 40.27(11) . . ?
C1 N1 C8 126.5(2) . . ?
C1 N1 C13 120.0(2) . . ?
C8 N1 C13 113.3(2) . . ?
N1 C1 H1 114.6 . . ?
N1 C1 C2 130.7(2) . . ?
C2 C1 H1 114.6 . . ?
C1 C2 C3 114.2(2) . . ?
C1 C2 C22 105.0(2) . . ?
C1 C2 C28 108.4(2) . . ?
C3 C2 C22 111.6(2) . . ?
C3 C2 C28 109.9(2) . . ?
C28 C2 C22 107.5(2) . . ?
C2 C3 Fe1 123.0(2) . . ?
C4 C3 Fe1 71.13(17) . . ?
C4 C3 C2 127.2(3) . . ?
C4 C3 C7 107.0(2) . . ?
C7 C3 Fe1 69.84(16) . . ?
C7 C3 C2 125.8(2) . . ?
Fe1 C4 H4 127.8 . . ?
C3 C4 Fe1 67.17(16) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 70.74(17) . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 127.3 . . ?
C4 C5 Fe1 68.77(17) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 Fe1 69.45(18) . . ?
C6 C5 C4 108.0(3) . . ?
C6 C5 H5 126.0 . . ?
Fe1 C6 H6 127.6 . . ?
C5 C6 Fe1 70.29(18) . . ?
C5 C6 H6 125.8 . . ?
C5 C6 C7 108.4(3) . . ?
C7 C6 Fe1 67.89(17) . . ?
C7 C6 H6 125.8 . . ?
Fe1 C7 H7 126.3 . . ?
C3 C7 Fe1 68.10(16) . . ?
C3 C7 H7 125.9 . . ?
C6 C7 Fe1 71.28(17) . . ?
C6 C7 C3 108.2(3) . . ?
C6 C7 H7 125.9 . . ?
N1 C8 Fe1 121.28(19) . . ?
C9 C8 Fe1 71.41(16) . . ?
C9 C8 N1 126.0(2) . . ?
C12 C8 Fe1 72.60(17) . . ?
C12 C8 N1 124.5(2) . . ?
C12 C8 C9 109.5(2) . . ?
Fe1 C9 H9 126.7 . . ?
C8 C9 Fe1 66.24(16) . . ?
C8 C9 H9 126.8 . . ?
C10 C9 Fe1 71.73(17) . . ?
C10 C9 C8 106.3(3) . . ?
C10 C9 H9 126.8 . . ?
Fe1 C10 H10 128.2 . . ?
C9 C10 Fe1 67.58(17) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 Fe1 69.93(17) . . ?
C11 C10 C9 108.4(2) . . ?
C11 C10 H10 125.8 . . ?
Fe1 C11 H11 127.5 . . ?
C10 C11 Fe1 70.02(17) . . ?
C10 C11 H11 125.4 . . ?
C12 C11 Fe1 68.63(16) . . ?
C12 C11 C10 109.1(3) . . ?
C12 C11 H11 125.4 . . ?
Fe1 C12 H12 127.9 . . ?
C8 C12 Fe1 65.76(16) . . ?
C8 C12 H12 126.7 . . ?
C11 C12 Fe1 71.10(17) . . ?
C11 C12 C8 106.6(2) . . ?
C11 C12 H12 126.7 . . ?
C14 C13 N1 119.1(2) . . ?
C18 C13 N1 116.6(2) . . ?
C18 C13 C14 124.0(2) . . ?
C13 C14 C19 122.0(3) . . ?
C15 C14 C13 116.9(2) . . ?
C15 C14 C19 121.1(3) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.9(3) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C20 120.2(3) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 C20 121.2(3) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.1(3) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 116.3(3) . . ?
C13 C18 C21 123.3(3) . . ?
C17 C18 C21 120.3(2) . . ?
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 . . ?
C23 C22 C2 121.2(2) . . ?
C27 C22 C2 120.2(2) . . ?
C27 C22 C23 118.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C2 122.6(2) . . ?
C29 C28 C33 119.0(3) . . ?
C33 C28 C2 118.3(3) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
O1 S1 C34 102.69(14) . . ?
O2 S1 O1 115.24(13) . . ?
O2 S1 C34 103.45(14) . . ?
O3 S1 O1 115.01(14) . . ?
O3 S1 O2 115.29(14) . . ?
O3 S1 C34 102.49(14) . . ?
F1 C34 S1 112.8(2) . . ?
F1 C34 F2 107.2(2) . . ?
F1 C34 F3 108.6(3) . . ?
F2 C34 S1 110.4(2) . . ?
F3 C34 S1 110.9(2) . . ?
F3 C34 F2 106.7(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_i2949
_database_code_depnum_ccdc_archive 'CCDC 2183325'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 Fe N'
_chemical_formula_sum            'C24 H19 Fe N'
_chemical_formula_weight         377.25
_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'

_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                   22.178(4)
_cell_length_b                   8.7425(9)
_cell_length_c                   17.501(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.855(14)
_cell_angle_gamma                90
_cell_volume                     3332.6(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6399
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      1.88
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_correction_T_min  0.3797
_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    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -6 -1 0.0490
3 4 1 0.0580
3 1 -4 0.0560
-3 0 5 0.0770
-7 1 -2 0.0090
7 -1 2 0.0100
1 -3 -6 0.0720
-2 -1 2 0.0760

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8309
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.830
_diffrn_reflns_theta_min         1.870
_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 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
 152 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_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2288
_reflns_number_total             3523
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.024
_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)+(0.0839P)²+18.8881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1878
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24)
;
_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 0.64787(3) 0.17975(8) 0.60862(4) 0.0269(2) Uani 1 1 d . . . . .
N1 N 0.74858(18) 0.4148(5) 0.6078(2) 0.0279(9) Uani 1 1 d . . . . .
C1 C 0.7105(2) 0.5098(6) 0.5699(3) 0.0277(11) Uani 1 1 d . . . . .
H1 H 0.7297 0.5963 0.5519 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6396(2) 0.5131(6) 0.5471(3) 0.0243(10) Uani 1 1 d . . . . .
C3 C 0.6087(2) 0.3584(6) 0.5463(3) 0.0259(10) Uani 1 1 d . . . . .
C4 C 0.6134(2) 0.2295(6) 0.4979(3) 0.0296(11) Uani 1 1 d . . . . .
H4 H 0.6366 0.2267 0.4541 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5793(2) 0.1056(6) 0.5215(3) 0.0325(12) Uani 1 1 d . . . . .
H5 H 0.5749 0.0064 0.4990 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5533(2) 0.1571(6) 0.5843(3) 0.0296(11) Uani 1 1 d . . . . .
H6 H 0.5284 0.0979 0.6116 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5705(2) 0.3124(6) 0.6002(3) 0.0290(11) Uani 1 1 d . . . . .
H7 H 0.5589 0.3746 0.6395 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7301(2) 0.2742(6) 0.6369(3) 0.0285(11) Uani 1 1 d . . . . .
C9 C 0.7363(2) 0.1296(6) 0.6031(3) 0.0327(12) Uani 1 1 d . . . . .
H9 H 0.7528 0.1112 0.5576 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7138(2) 0.0171(6) 0.6484(3) 0.0311(11) Uani 1 1 d . . . . .
H10 H 0.7119 -0.0897 0.6382 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6947(2) 0.0909(6) 0.7112(3) 0.0310(11) Uani 1 1 d . . . . .
H11 H 0.6773 0.0425 0.7506 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7058(2) 0.2511(6) 0.7055(3) 0.0310(11) Uani 1 1 d . . . . .
H12 H 0.6983 0.3278 0.7410 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6168(2) 0.6163(6) 0.6070(3) 0.0273(11) Uani 1 1 d . . . . .
C14 C 0.6504(2) 0.6380(6) 0.6813(3) 0.0277(11) Uani 1 1 d . . . . .
H14 H 0.6896 0.5916 0.6954 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6279(2) 0.7258(6) 0.7357(3) 0.0318(12) Uani 1 1 d . . . . .
H15 H 0.6516 0.7393 0.7864 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5702(2) 0.7943(6) 0.7155(3) 0.0311(11) Uani 1 1 d . . . . .
H16 H 0.5545 0.8554 0.7522 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5361(2) 0.7722(6) 0.6411(3) 0.0308(11) Uani 1 1 d . . . . .
H17 H 0.4967 0.8180 0.6272 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5586(2) 0.6852(6) 0.5875(3) 0.0292(11) Uani 1 1 d . . . . .
H18 H 0.5346 0.6713 0.5370 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6247(2) 0.5937(6) 0.4672(3) 0.0284(11) Uani 1 1 d . . . . .
C20 C 0.6454(2) 0.7435(6) 0.4598(3) 0.0309(11) Uani 1 1 d . . . . .
H20 H 0.6692 0.7924 0.5038 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6320(2) 0.8219(6) 0.3898(3) 0.0339(12) Uani 1 1 d . . . . .
H21 H 0.6466 0.9233 0.3862 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5974(2) 0.7524(6) 0.3256(3) 0.0329(12) Uani 1 1 d . . . . .
H22 H 0.5882 0.8053 0.2774 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5762(2) 0.6051(6) 0.3317(3) 0.0310(12) Uani 1 1 d . . . . .
H23 H 0.5524 0.5569 0.2874 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5892(2) 0.5269(6) 0.4017(3) 0.0293(11) Uani 1 1 d . . . . .
H24 H 0.5737 0.4262 0.4050 0.035 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 C3 2.007(5) . ?
Fe1 C4 1.993(5) . ?
Fe1 C5 2.045(5) . ?
Fe1 C6 2.069(5) . ?
Fe1 C7 2.052(5) . ?
Fe1 C8 1.978(5) . ?
Fe1 C9 2.029(5) . ?
Fe1 C10 2.064(5) . ?
Fe1 C11 2.050(5) . ?
Fe1 C12 2.023(5) . ?
N1 C1 1.277(6) . ?
N1 C8 1.420(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.550(7) . ?
C2 C3 1.515(7) . ?
C2 C13 1.539(7) . ?
C2 C19 1.545(7) . ?
C3 C4 1.426(7) . ?
C3 C7 1.437(7) . ?
C4 H4 1.0000 . ?
C4 C5 1.426(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.424(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(7) . ?
C8 C12 1.421(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.412(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.428(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(7) . ?
C13 C18 1.407(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(7) . ?
C19 C24 1.391(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(7) . ?
C24 H24 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
C3 Fe1 C5 69.9(2) . . ?
C3 Fe1 C6 69.16(19) . . ?
C3 Fe1 C7 41.5(2) . . ?
C3 Fe1 C9 117.8(2) . . ?
C3 Fe1 C10 157.9(2) . . ?
C3 Fe1 C11 150.1(2) . . ?
C3 Fe1 C12 110.9(2) . . ?
C4 Fe1 C3 41.8(2) . . ?
C4 Fe1 C5 41.3(2) . . ?
C4 Fe1 C6 68.4(2) . . ?
C4 Fe1 C7 69.2(2) . . ?
C4 Fe1 C9 101.4(2) . . ?
C4 Fe1 C10 126.6(2) . . ?
C4 Fe1 C11 166.6(2) . . ?
C4 Fe1 C12 144.5(2) . . ?
C5 Fe1 C6 40.0(2) . . ?
C5 Fe1 C7 68.4(2) . . ?
C5 Fe1 C10 114.4(2) . . ?
C5 Fe1 C11 135.7(2) . . ?
C7 Fe1 C6 40.4(2) . . ?
C7 Fe1 C10 160.5(2) . . ?
C8 Fe1 C3 95.5(2) . . ?
C8 Fe1 C4 108.6(2) . . ?
C8 Fe1 C5 147.1(2) . . ?
C8 Fe1 C6 160.4(2) . . ?
C8 Fe1 C7 120.0(2) . . ?
C8 Fe1 C9 41.3(2) . . ?
C8 Fe1 C10 69.0(2) . . ?
C8 Fe1 C11 69.4(2) . . ?
C8 Fe1 C12 41.6(2) . . ?
C9 Fe1 C5 119.0(2) . . ?
C9 Fe1 C6 157.0(2) . . ?
C9 Fe1 C7 157.0(2) . . ?
C9 Fe1 C10 40.3(2) . . ?
C9 Fe1 C11 68.0(2) . . ?
C10 Fe1 C6 129.0(2) . . ?
C11 Fe1 C6 118.0(2) . . ?
C11 Fe1 C7 123.7(2) . . ?
C11 Fe1 C10 40.0(2) . . ?
C12 Fe1 C5 171.0(2) . . ?
C12 Fe1 C6 131.3(2) . . ?
C12 Fe1 C7 106.0(2) . . ?
C12 Fe1 C9 68.9(2) . . ?
C12 Fe1 C10 68.4(2) . . ?
C12 Fe1 C11 41.0(2) . . ?
C1 N1 C8 122.9(4) . . ?
N1 C1 H1 113.4 . . ?
N1 C1 C2 133.2(5) . . ?
C2 C1 H1 113.4 . . ?
C3 C2 C1 115.0(4) . . ?
C3 C2 C13 108.9(4) . . ?
C3 C2 C19 112.3(4) . . ?
C13 C2 C1 106.5(4) . . ?
C13 C2 C19 107.9(4) . . ?
C19 C2 C1 106.0(4) . . ?
C2 C3 Fe1 122.7(3) . . ?
C4 C3 Fe1 68.6(3) . . ?
C4 C3 C2 128.8(4) . . ?
C4 C3 C7 106.7(4) . . ?
C7 C3 Fe1 71.0(3) . . ?
C7 C3 C2 124.4(5) . . ?
Fe1 C4 H4 125.5 . . ?
C3 C4 Fe1 69.6(3) . . ?
C3 C4 H4 125.5 . . ?
C3 C4 C5 109.0(5) . . ?
C5 C4 Fe1 71.3(3) . . ?
C5 C4 H4 125.5 . . ?
Fe1 C5 H5 127.0 . . ?
C4 C5 Fe1 67.4(3) . . ?
C4 C5 H5 126.2 . . ?
C6 C5 Fe1 70.9(3) . . ?
C6 C5 C4 107.5(5) . . ?
C6 C5 H5 126.2 . . ?
Fe1 C6 H6 127.8 . . ?
C5 C6 Fe1 69.1(3) . . ?
C5 C6 H6 125.6 . . ?
C5 C6 C7 108.9(5) . . ?
C7 C6 Fe1 69.2(3) . . ?
C7 C6 H6 125.6 . . ?
Fe1 C7 H7 127.5 . . ?
C3 C7 Fe1 67.6(3) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 Fe1 70.4(3) . . ?
C6 C7 C3 107.9(5) . . ?
C6 C7 H7 126.0 . . ?
N1 C8 Fe1 125.9(3) . . ?
N1 C8 C12 127.4(5) . . ?
C9 C8 Fe1 71.3(3) . . ?
C9 C8 N1 124.5(5) . . ?
C9 C8 C12 108.0(5) . . ?
C12 C8 Fe1 70.9(3) . . ?
Fe1 C9 H9 127.2 . . ?
C8 C9 Fe1 67.4(3) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 Fe1 71.2(3) . . ?
C10 C9 C8 108.4(5) . . ?
C10 C9 H9 125.8 . . ?
Fe1 C10 H10 127.6 . . ?
C9 C10 Fe1 68.5(3) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 Fe1 69.4(3) . . ?
C11 C10 C9 108.0(5) . . ?
C11 C10 H10 126.0 . . ?
Fe1 C11 H11 126.7 . . ?
C10 C11 Fe1 70.5(3) . . ?
C10 C11 H11 125.9 . . ?
C10 C11 C12 108.3(5) . . ?
C12 C11 Fe1 68.5(3) . . ?
C12 C11 H11 125.9 . . ?
Fe1 C12 H12 127.2 . . ?
C8 C12 Fe1 67.5(3) . . ?
C8 C12 C11 107.3(5) . . ?
C8 C12 H12 126.4 . . ?
C11 C12 Fe1 70.5(3) . . ?
C11 C12 H12 126.4 . . ?
C14 C13 C2 122.2(5) . . ?
C14 C13 C18 118.4(5) . . ?
C18 C13 C2 119.4(4) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.5(5) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C2 119.5(5) . . ?
C24 C19 C2 123.1(4) . . ?
C24 C19 C20 117.4(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.5(5) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.9(5) . . ?
C23 C24 H24 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
Fe1 C3 C4 C5 60.7(4) . . . . ?
Fe1 C3 C7 C6 -59.0(3) . . . . ?
Fe1 C4 C5 C6 59.8(4) . . . . ?
Fe1 C5 C6 C7 57.8(4) . . . . ?
Fe1 C6 C7 C3 57.3(3) . . . . ?
Fe1 C8 C9 C10 -59.5(4) . . . . ?
Fe1 C8 C12 C11 59.5(3) . . . . ?
Fe1 C9 C10 C11 -58.3(4) . . . . ?
Fe1 C10 C11 C12 -58.2(4) . . . . ?
Fe1 C11 C12 C8 -57.6(3) . . . . ?
N1 C1 C2 C3 -22.2(8) . . . . ?
N1 C1 C2 C13 98.5(6) . . . . ?
N1 C1 C2 C19 -146.9(6) . . . . ?
N1 C8 C9 Fe1 -121.2(5) . . . . ?
N1 C8 C9 C10 179.2(4) . . . . ?
N1 C8 C12 Fe1 121.1(5) . . . . ?
N1 C8 C12 C11 -179.4(5) . . . . ?
C1 N1 C8 Fe1 12.7(7) . . . . ?
C1 N1 C8 C9 103.6(6) . . . . ?
C1 N1 C8 C12 -79.9(7) . . . . ?
C1 C2 C3 Fe1 23.8(6) . . . . ?
C1 C2 C3 C4 -63.9(7) . . . . ?
C1 C2 C3 C7 112.2(5) . . . . ?
C1 C2 C13 C14 -25.8(6) . . . . ?
C1 C2 C13 C18 157.6(4) . . . . ?
C1 C2 C19 C20 -59.1(6) . . . . ?
C1 C2 C19 C24 123.4(5) . . . . ?
C2 C3 C4 Fe1 115.5(5) . . . . ?
C2 C3 C4 C5 176.2(5) . . . . ?
C2 C3 C7 Fe1 -117.2(5) . . . . ?
C2 C3 C7 C6 -176.2(4) . . . . ?
C2 C13 C14 C15 -177.0(5) . . . . ?
C2 C13 C18 C17 177.1(4) . . . . ?
C2 C19 C20 C21 -178.5(5) . . . . ?
C2 C19 C24 C23 178.8(5) . . . . ?
C3 C2 C13 C14 98.6(5) . . . . ?
C3 C2 C13 C18 -77.9(5) . . . . ?
C3 C2 C19 C20 174.6(4) . . . . ?
C3 C2 C19 C24 -2.9(7) . . . . ?
C3 C4 C5 Fe1 -59.6(3) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C3 C7 Fe1 59.6(3) . . . . ?
C4 C3 C7 C6 0.6(5) . . . . ?
C4 C5 C6 Fe1 -57.6(3) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C5 C6 C7 Fe1 -57.7(4) . . . . ?
C5 C6 C7 C3 -0.5(6) . . . . ?
C7 C3 C4 Fe1 -61.1(3) . . . . ?
C7 C3 C4 C5 -0.4(5) . . . . ?
C8 N1 C1 C2 2.9(9) . . . . ?
C8 C9 C10 Fe1 57.2(3) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C9 C8 C12 Fe1 -62.0(3) . . . . ?
C9 C8 C12 C11 -2.5(6) . . . . ?
C9 C10 C11 Fe1 57.7(4) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 Fe1 59.5(4) . . . . ?
C10 C11 C12 C8 1.9(6) . . . . ?
C12 C8 C9 Fe1 61.8(3) . . . . ?
C12 C8 C9 C10 2.2(6) . . . . ?
C13 C2 C3 Fe1 -95.5(4) . . . . ?
C13 C2 C3 C4 176.8(5) . . . . ?
C13 C2 C3 C7 -7.2(6) . . . . ?
C13 C2 C19 C20 54.6(6) . . . . ?
C13 C2 C19 C24 -122.9(5) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C14 C13 C18 C17 0.4(7) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 C18 -0.4(8) . . . . ?
C16 C17 C18 C13 0.0(8) . . . . ?
C18 C13 C14 C15 -0.4(7) . . . . ?
C19 C2 C3 Fe1 145.1(4) . . . . ?
C19 C2 C3 C4 57.4(6) . . . . ?
C19 C2 C3 C7 -126.6(5) . . . . ?
C19 C2 C13 C14 -139.2(5) . . . . ?
C19 C2 C13 C18 44.2(6) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
C20 C19 C24 C23 1.3(7) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C22 C23 C24 C19 -1.0(8) . . . . ?
C24 C19 C20 C21 -0.8(7) . . . . ?

_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_i2952
_database_code_depnum_ccdc_archive 'CCDC 2183326'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 Fe N, C6 H6, B F4'
_chemical_formula_sum            'C31 H28 B F4 Fe N'
_chemical_formula_weight         557.20
_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'
B B 0.0013 0.0007 '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'

_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                   9.2168(7)
_cell_length_b                   12.0164(10)
_cell_length_c                   13.5831(10)
_cell_angle_alpha                64.005(6)
_cell_angle_beta                 72.937(6)
_cell_angle_gamma                88.830(7)
_cell_volume                     1282.37(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13463
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      1.76
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.4942
_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    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0850
0 -5 -6 0.0660
9 -1 2 0.0780
-7 0 -2 0.1090
0 6 -5 0.0450
-1 -6 4 0.0520
5 1 6 0.0720
-3 -4 -1 0.0870

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9526
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.758
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 203 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_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4257
_reflns_number_total             5017
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.057
_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)+(0.0453P)²+0.8173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0940
_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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_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 0.24649(3) 0.41296(3) 0.19209(3) 0.02508(10) Uani 1 1 d . . . . .
N1 N 0.26519(19) 0.18590(16) 0.39783(14) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.2759(2) 0.11526(19) 0.34806(17) 0.0235(4) Uani 1 1 d . . . . .
H1 H 0.2712 0.0290 0.3977 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2948(2) 0.14532(18) 0.22359(16) 0.0219(4) Uani 1 1 d . . . . .
C3 C 0.2478(2) 0.27108(18) 0.15371(16) 0.0228(4) Uani 1 1 d . . . . .
C4 C 0.3463(2) 0.37623(19) 0.05643(17) 0.0267(4) Uani 1 1 d . . . . .
H4 H 0.4526 0.3787 0.0212 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2584(2) 0.4763(2) 0.02150(18) 0.0301(4) Uani 1 1 d . . . . .
H5 H 0.2956 0.5575 -0.0405 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1059(2) 0.4340(2) 0.09516(19) 0.0299(4) Uani 1 1 d . . . . .
H6 H 0.0229 0.4822 0.0913 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0973(2) 0.30716(19) 0.17601(18) 0.0254(4) Uani 1 1 d . . . . .
H7 H 0.0076 0.2556 0.2344 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2707(2) 0.31962(19) 0.34345(17) 0.0259(4) Uani 1 1 d . . . . .
C9 C 0.4046(2) 0.40739(19) 0.27136(18) 0.0285(4) Uani 1 1 d . . . . .
H9 H 0.5069 0.3892 0.2520 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3546(3) 0.5274(2) 0.2343(2) 0.0342(5) Uani 1 1 d . . . . .
H10 H 0.4182 0.6046 0.1837 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1943(3) 0.5126(2) 0.2854(2) 0.0352(5) Uani 1 1 d . . . . .
H11 H 0.1323 0.5785 0.2742 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1405(2) 0.3837(2) 0.35608(19) 0.0312(5) Uani 1 1 d . . . . .
H12 H 0.0382 0.3476 0.4024 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2422(3) 0.1303(2) 0.52347(17) 0.0335(5) Uani 1 1 d . . . . .
H13A H 0.1413 0.1442 0.5631 0.040 Uiso 1 1 calc R U . . .
H13B H 0.3217 0.1694 0.5370 0.040 Uiso 1 1 calc R U . . .
H13C H 0.2483 0.0404 0.5534 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4647(2) 0.14408(17) 0.16395(16) 0.0223(4) Uani 1 1 d . . . . .
C15 C 0.5813(2) 0.16358(19) 0.20202(18) 0.0261(4) Uani 1 1 d . . . . .
H15 H 0.5573 0.1709 0.2717 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7328(2) 0.1724(2) 0.1388(2) 0.0313(5) Uani 1 1 d . . . . .
H16 H 0.8120 0.1862 0.1654 0.038 Uiso 1 1 calc R U . . .
C17 C 0.7697(2) 0.1615(2) 0.03775(19) 0.0300(4) Uani 1 1 d . . . . .
H17 H 0.8737 0.1686 -0.0058 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6531(2) 0.1400(2) 0.00022(18) 0.0284(4) Uani 1 1 d . . . . .
H18 H 0.6773 0.1315 -0.0689 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5030(2) 0.13097(19) 0.06279(17) 0.0265(4) Uani 1 1 d . . . . .
H19 H 0.4240 0.1156 0.0367 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2007(2) 0.03398(18) 0.23264(16) 0.0225(4) Uani 1 1 d . . . . .
C21 C 0.2302(2) -0.08738(18) 0.29497(17) 0.0246(4) Uani 1 1 d . . . . .
H21 H 0.3078 -0.0998 0.3305 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1484(2) -0.18985(19) 0.30593(17) 0.0268(4) Uani 1 1 d . . . . .
H22 H 0.1683 -0.2717 0.3502 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0371(2) -0.17254(19) 0.25200(17) 0.0264(4) Uani 1 1 d . . . . .
H23 H -0.0203 -0.2424 0.2599 0.032 Uiso 1 1 calc R U . . .
C24 C 0.0107(2) -0.05310(19) 0.18699(17) 0.0260(4) Uani 1 1 d . . . . .
H24 H -0.0630 -0.0408 0.1480 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0907(2) 0.04954(19) 0.17791(17) 0.0244(4) Uani 1 1 d . . . . .
H25 H 0.0699 0.1312 0.1338 0.029 Uiso 1 1 calc R U . . .
F1 F 0.73919(15) 0.28617(12) 0.30875(11) 0.0361(3) Uani 1 1 d . . . . .
B1 B 0.7341(3) 0.2234(2) 0.4234(2) 0.0300(5) Uani 1 1 d . . . . .
F2 F 0.59916(16) 0.14243(14) 0.49041(14) 0.0508(4) Uani 1 1 d . . . . .
F3 F 0.85678(14) 0.15208(11) 0.43201(11) 0.0351(3) Uani 1 1 d . . . . .
F4 F 0.74703(15) 0.30793(12) 0.46468(11) 0.0359(3) Uani 1 1 d . . . . .
C26 C 0.7544(3) 0.5873(2) 0.2485(2) 0.0362(5) Uani 1 1 d . . . . .
H26 H 0.7970 0.5131 0.2534 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6581(3) 0.5905(2) 0.3467(2) 0.0400(5) Uani 1 1 d . . . . .
H27 H 0.6349 0.5186 0.4193 0.048 Uiso 1 1 calc R U . . .
C28 C 0.5959(3) 0.6986(2) 0.3386(2) 0.0400(5) Uani 1 1 d . . . . .
H28 H 0.5283 0.7007 0.4055 0.048 Uiso 1 1 calc R U . . .
C29 C 0.6320(3) 0.8034(2) 0.2333(2) 0.0367(5) Uani 1 1 d . . . . .
H29 H 0.5898 0.8778 0.2280 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7287(3) 0.8007(2) 0.1362(2) 0.0338(5) Uani 1 1 d . . . . .
H30 H 0.7546 0.8734 0.0640 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7880(3) 0.6920(2) 0.1437(2) 0.0342(5) Uani 1 1 d . . . . .
H31 H 0.8527 0.6895 0.0761 0.041 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 C3 1.9882(19) . ?
Fe1 C4 2.034(2) . ?
Fe1 C5 2.066(2) . ?
Fe1 C6 2.043(2) . ?
Fe1 C7 2.0113(19) . ?
Fe1 C8 1.942(2) . ?
Fe1 C9 2.035(2) . ?
Fe1 C10 2.072(2) . ?
Fe1 C11 2.054(2) . ?
Fe1 C12 2.022(2) . ?
N1 C1 1.284(3) . ?
N1 C8 1.439(3) . ?
N1 C13 1.482(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.521(3) . ?
C2 C3 1.526(3) . ?
C2 C14 1.541(3) . ?
C2 C20 1.549(3) . ?
C3 C4 1.430(3) . ?
C3 C7 1.431(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.422(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(3) . ?
C8 C12 1.421(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.421(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.414(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.420(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.386(3) . ?
C14 C19 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(3) . ?
C20 C25 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
F1 B1 1.388(3) . ?
B1 F2 1.390(3) . ?
B1 F3 1.406(3) . ?
B1 F4 1.379(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(3) . ?
C26 C31 1.376(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.372(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(3) . ?
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
C3 Fe1 C4 41.64(8) . . ?
C3 Fe1 C5 69.47(8) . . ?
C3 Fe1 C6 69.76(8) . . ?
C3 Fe1 C7 41.93(8) . . ?
C3 Fe1 C9 111.58(8) . . ?
C3 Fe1 C10 149.72(9) . . ?
C3 Fe1 C11 159.80(9) . . ?
C3 Fe1 C12 119.27(9) . . ?
C4 Fe1 C5 40.48(8) . . ?
C4 Fe1 C6 68.32(8) . . ?
C4 Fe1 C9 108.00(8) . . ?
C4 Fe1 C10 123.62(9) . . ?
C4 Fe1 C11 158.55(9) . . ?
C5 Fe1 C10 118.11(9) . . ?
C6 Fe1 C5 40.19(9) . . ?
C6 Fe1 C10 136.35(9) . . ?
C6 Fe1 C11 112.76(9) . . ?
C7 Fe1 C4 69.39(8) . . ?
C7 Fe1 C5 68.70(8) . . ?
C7 Fe1 C6 41.05(8) . . ?
C7 Fe1 C9 143.99(8) . . ?
C7 Fe1 C10 166.57(9) . . ?
C7 Fe1 C11 126.53(9) . . ?
C7 Fe1 C12 99.97(9) . . ?
C8 Fe1 C3 97.01(8) . . ?
C8 Fe1 C4 123.29(8) . . ?
C8 Fe1 C5 163.76(8) . . ?
C8 Fe1 C6 144.78(9) . . ?
C8 Fe1 C7 107.67(8) . . ?
C8 Fe1 C9 41.94(8) . . ?
C8 Fe1 C10 69.08(9) . . ?
C8 Fe1 C11 69.15(9) . . ?
C8 Fe1 C12 41.93(8) . . ?
C9 Fe1 C5 133.47(9) . . ?
C9 Fe1 C6 173.26(9) . . ?
C9 Fe1 C10 40.46(8) . . ?
C9 Fe1 C11 68.43(9) . . ?
C11 Fe1 C5 126.23(9) . . ?
C11 Fe1 C10 40.07(9) . . ?
C12 Fe1 C4 159.88(9) . . ?
C12 Fe1 C5 152.80(9) . . ?
C12 Fe1 C6 115.40(9) . . ?
C12 Fe1 C9 70.08(9) . . ?
C12 Fe1 C10 68.65(9) . . ?
C12 Fe1 C11 40.75(9) . . ?
C1 N1 C8 126.16(17) . . ?
C1 N1 C13 119.95(17) . . ?
C8 N1 C13 113.87(16) . . ?
N1 C1 H1 114.3 . . ?
N1 C1 C2 131.33(18) . . ?
C2 C1 H1 114.3 . . ?
C1 C2 C3 114.80(16) . . ?
C1 C2 C14 107.72(15) . . ?
C1 C2 C20 104.61(15) . . ?
C3 C2 C14 108.51(15) . . ?
C3 C2 C20 112.75(15) . . ?
C14 C2 C20 108.15(15) . . ?
C2 C3 Fe1 122.82(13) . . ?
C4 C3 Fe1 70.90(11) . . ?
C4 C3 C2 126.61(17) . . ?
C4 C3 C7 107.17(17) . . ?
C7 C3 Fe1 69.90(11) . . ?
C7 C3 C2 126.19(18) . . ?
Fe1 C4 H4 127.3 . . ?
C3 C4 Fe1 67.46(11) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 70.96(12) . . ?
C5 C4 C3 108.40(18) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 128.0 . . ?
C4 C5 Fe1 68.55(11) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 Fe1 69.01(12) . . ?
C6 C5 C4 107.94(19) . . ?
C6 C5 H5 126.0 . . ?
Fe1 C6 H6 126.8 . . ?
C5 C6 Fe1 70.80(12) . . ?
C5 C6 H6 125.7 . . ?
C5 C6 C7 108.62(18) . . ?
C7 C6 Fe1 68.30(11) . . ?
C7 C6 H6 125.7 . . ?
Fe1 C7 H7 126.6 . . ?
C3 C7 Fe1 68.17(11) . . ?
C3 C7 H7 126.1 . . ?
C6 C7 Fe1 70.66(12) . . ?
C6 C7 C3 107.84(18) . . ?
C6 C7 H7 126.1 . . ?
N1 C8 Fe1 122.71(13) . . ?
C9 C8 Fe1 72.51(12) . . ?
C9 C8 N1 126.08(18) . . ?
C12 C8 Fe1 72.05(12) . . ?
C12 C8 N1 124.07(18) . . ?
C12 C8 C9 109.84(18) . . ?
Fe1 C9 H9 127.9 . . ?
C8 C9 Fe1 65.55(11) . . ?
C8 C9 H9 126.8 . . ?
C10 C9 Fe1 71.19(12) . . ?
C10 C9 C8 106.36(19) . . ?
C10 C9 H9 126.8 . . ?
Fe1 C10 H10 128.2 . . ?
C9 C10 Fe1 68.35(12) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 Fe1 69.27(12) . . ?
C11 C10 C9 108.4(2) . . ?
C11 C10 H10 125.8 . . ?
Fe1 C11 H11 127.1 . . ?
C10 C11 Fe1 70.66(12) . . ?
C10 C11 H11 125.4 . . ?
C10 C11 C12 109.18(19) . . ?
C12 C11 Fe1 68.42(12) . . ?
C12 C11 H11 125.4 . . ?
Fe1 C12 H12 127.7 . . ?
C8 C12 Fe1 66.01(12) . . ?
C8 C12 H12 127.0 . . ?
C11 C12 Fe1 70.83(13) . . ?
C11 C12 C8 106.09(19) . . ?
C11 C12 H12 127.0 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C2 123.02(17) . . ?
C15 C14 C19 118.70(18) . . ?
C19 C14 C2 118.13(16) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.27(19) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.65(19) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.26(19) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.18(19) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 120.91(18) . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C2 119.24(17) . . ?
C25 C20 C2 122.68(17) . . ?
C25 C20 C21 118.05(18) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.28(18) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.82(19) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.41(18) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.71(19) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C24 120.68(19) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
F1 B1 F2 110.74(19) . . ?
F1 B1 F3 109.46(18) . . ?
F2 B1 F3 107.84(18) . . ?
F4 B1 F1 109.97(18) . . ?
F4 B1 F2 110.18(19) . . ?
F4 B1 F3 108.59(18) . . ?
C27 C26 H26 120.2 . . ?
C31 C26 H26 120.2 . . ?
C31 C26 C27 119.7(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 120.5(2) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C3 C4 C5 -59.32(14) . . . . ?
Fe1 C3 C7 C6 59.75(14) . . . . ?
Fe1 C4 C5 C6 -57.88(14) . . . . ?
Fe1 C5 C6 C7 -57.96(14) . . . . ?
Fe1 C6 C7 C3 -58.20(13) . . . . ?
Fe1 C8 C9 C10 59.83(14) . . . . ?
Fe1 C8 C12 C11 -59.84(14) . . . . ?
Fe1 C9 C10 C11 57.74(15) . . . . ?
Fe1 C10 C11 C12 57.67(15) . . . . ?
Fe1 C11 C12 C8 56.75(13) . . . . ?
N1 C1 C2 C3 -20.3(3) . . . . ?
N1 C1 C2 C14 100.7(2) . . . . ?
N1 C1 C2 C20 -144.4(2) . . . . ?
N1 C8 C9 Fe1 118.13(19) . . . . ?
N1 C8 C9 C10 177.96(18) . . . . ?
N1 C8 C12 Fe1 -117.82(19) . . . . ?
N1 C8 C12 C11 -177.66(18) . . . . ?
C1 N1 C8 Fe1 15.2(3) . . . . ?
C1 N1 C8 C9 -76.2(3) . . . . ?
C1 N1 C8 C12 104.8(2) . . . . ?
C1 C2 C3 Fe1 24.6(2) . . . . ?
C1 C2 C3 C4 114.3(2) . . . . ?
C1 C2 C3 C7 -63.4(2) . . . . ?
C1 C2 C14 C15 -23.7(2) . . . . ?
C1 C2 C14 C19 160.69(17) . . . . ?
C1 C2 C20 C21 -54.1(2) . . . . ?
C1 C2 C20 C25 128.11(19) . . . . ?
C2 C3 C4 Fe1 -117.22(19) . . . . ?
C2 C3 C4 C5 -176.53(18) . . . . ?
C2 C3 C7 Fe1 116.58(19) . . . . ?
C2 C3 C7 C6 176.33(18) . . . . ?
C2 C14 C15 C16 -174.21(19) . . . . ?
C2 C14 C19 C18 174.30(18) . . . . ?
C2 C20 C21 C22 179.65(18) . . . . ?
C2 C20 C25 C24 178.99(17) . . . . ?
C3 C2 C14 C15 101.1(2) . . . . ?
C3 C2 C14 C19 -74.5(2) . . . . ?
C3 C2 C20 C21 -179.50(17) . . . . ?
C3 C2 C20 C25 2.7(3) . . . . ?
C3 C4 C5 Fe1 57.17(13) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C3 C7 Fe1 -61.46(13) . . . . ?
C4 C3 C7 C6 -1.7(2) . . . . ?
C4 C5 C6 Fe1 57.60(14) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C5 C6 C7 Fe1 59.50(14) . . . . ?
C5 C6 C7 C3 1.3(2) . . . . ?
C7 C3 C4 Fe1 60.81(13) . . . . ?
C7 C3 C4 C5 1.5(2) . . . . ?
C8 N1 C1 C2 -0.8(3) . . . . ?
C8 C9 C10 Fe1 -56.24(13) . . . . ?
C8 C9 C10 C11 1.5(2) . . . . ?
C9 C8 C12 Fe1 63.08(14) . . . . ?
C9 C8 C12 C11 3.2(2) . . . . ?
C9 C10 C11 Fe1 -57.18(15) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C10 C11 C12 Fe1 -59.02(15) . . . . ?
C10 C11 C12 C8 -2.3(2) . . . . ?
C12 C8 C9 Fe1 -62.80(14) . . . . ?
C12 C8 C9 C10 -3.0(2) . . . . ?
C13 N1 C1 C2 178.03(19) . . . . ?
C13 N1 C8 Fe1 -163.64(15) . . . . ?
C13 N1 C8 C9 104.9(2) . . . . ?
C13 N1 C8 C12 -74.1(2) . . . . ?
C14 C2 C3 Fe1 -95.92(17) . . . . ?
C14 C2 C3 C4 -6.3(3) . . . . ?
C14 C2 C3 C7 176.08(17) . . . . ?
C14 C2 C20 C21 60.5(2) . . . . ?
C14 C2 C20 C25 -117.28(19) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C14 C19 C18 -1.5(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C18 C19 C14 0.5(3) . . . . ?
C19 C14 C15 C16 1.4(3) . . . . ?
C20 C2 C3 Fe1 144.30(14) . . . . ?
C20 C2 C3 C4 -126.0(2) . . . . ?
C20 C2 C3 C7 56.3(2) . . . . ?
C20 C2 C14 C15 -136.24(19) . . . . ?
C20 C2 C14 C19 48.1(2) . . . . ?
C20 C21 C22 C23 1.5(3) . . . . ?
C21 C20 C25 C24 1.2(3) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C23 C24 C25 -2.0(3) . . . . ?
C23 C24 C25 C20 1.0(3) . . . . ?
C25 C20 C21 C22 -2.4(3) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C27 C26 C31 C30 1.1(3) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C28 C29 C30 C31 1.0(3) . . . . ?
C29 C30 C31 C26 -1.8(3) . . . . ?
C31 C26 C27 C28 0.4(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_sv1065a
_database_code_depnum_ccdc_archive 'CCDC 2183327'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H24 Fe N), 2(B F4), C7 H7'
_chemical_formula_sum            'C59 H55 B2 F8 Fe2 N2'
_chemical_formula_weight         1077.37
_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'
B B 0.0013 0.0007 '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'

_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                   8.9255(9)
_cell_length_b                   11.1122(14)
_cell_length_c                   14.004(4)
_cell_angle_alpha                66.471(18)
_cell_angle_beta                 77.129(18)
_cell_angle_gamma                76.442(9)
_cell_volume                     1224.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.9627
_exptl_absorpt_correction_T_min  0.4768
_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    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             557
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 3 0.0550
-1 -7 -4 0.0470
-7 -5 -2 0.0700
4 5 3 0.0740
7 -3 -2 0.1300
0 0 1 0.0230
0 0 -1 0.0170

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12097
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.505
_diffrn_reflns_theta_min         2.372
_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 0.977
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_details      
;
 396 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           'Mo K\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                5496
_reflns_number_total             7225
_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  
;
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  (Sheldrick, 2015)'
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.074
_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     336
_refine_ls_number_reflns         7225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0426
_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)+(0.0512P)²+0.5668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1053
_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. Others
 Fixed Sof: C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C29(H29), C30(H30)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C27(H27A,H27B,H27C)
;
_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 0.18859(3) 0.08839(2) 0.71987(2) 0.01393(7) Uani 1 1 d . . . . .
N1 N 0.40117(16) 0.26489(13) 0.55752(11) 0.0125(3) Uani 1 1 d . . . . .
C1 C 0.48162(19) 0.25996(16) 0.62555(13) 0.0126(3) Uani 1 1 d . . . . .
H1 H 0.5508 0.3229 0.5994 0.015 Uiso 1 1 calc R U . . .
C2 C 0.48378(19) 0.16955(16) 0.74107(13) 0.0132(3) Uani 1 1 d . . . . .
C3 C 0.33046(19) 0.11853(17) 0.79628(14) 0.0142(3) Uani 1 1 d . . . . .
C4 C 0.1798(2) 0.19849(18) 0.80597(15) 0.0172(3) Uani 1 1 d . . . . .
H4 H 0.1588 0.2928 0.7825 0.021 Uiso 1 1 calc R U . . .
C5 C 0.0676(2) 0.1115(2) 0.85688(16) 0.0213(4) Uani 1 1 d . . . . .
H5 H -0.0413 0.1379 0.8725 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1464(2) -0.0213(2) 0.88026(16) 0.0229(4) Uani 1 1 d . . . . .
H6 H 0.0992 -0.0990 0.9140 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3086(2) -0.01815(18) 0.84437(15) 0.0192(4) Uani 1 1 d . . . . .
H7 H 0.3884 -0.0934 0.8511 0.023 Uiso 1 1 calc R U . . .
C8 C 0.28649(19) 0.18266(16) 0.57750(14) 0.0133(3) Uani 1 1 d . . . . .
C9 C 0.1228(2) 0.23112(18) 0.58263(14) 0.0164(3) Uani 1 1 d . . . . .
H9 H 0.0731 0.3203 0.5712 0.020 Uiso 1 1 calc R U . . .
C10 C 0.0494(2) 0.11978(19) 0.60822(16) 0.0190(4) Uani 1 1 d . . . . .
H10 H -0.0598 0.1216 0.6184 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1652(2) 0.00476(18) 0.61620(15) 0.0183(3) Uani 1 1 d . . . . .
H11 H 0.1464 -0.0825 0.6325 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3139(2) 0.04351(17) 0.59540(15) 0.0160(3) Uani 1 1 d . . . . .
H12 H 0.4123 -0.0122 0.5937 0.019 Uiso 1 1 calc R U . . .
C13 C 0.4187(2) 0.36592(17) 0.44760(14) 0.0157(3) Uani 1 1 d . . . . .
H13A H 0.4895 0.4256 0.4422 0.019 Uiso 1 1 calc R U . . .
H13B H 0.3160 0.4208 0.4321 0.019 Uiso 1 1 calc R U . . .
C14 C 0.4832(2) 0.30064(19) 0.36692(15) 0.0217(4) Uani 1 1 d . . . . .
H14A H 0.4926 0.3694 0.2962 0.033 Uiso 1 1 calc R U . . .
H14B H 0.4125 0.2424 0.3714 0.033 Uiso 1 1 calc R U . . .
H14C H 0.5860 0.2479 0.3810 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5294(2) 0.25147(17) 0.79484(14) 0.0143(3) Uani 1 1 d . . . . .
C16 C 0.6673(2) 0.30556(17) 0.75389(14) 0.0165(3) Uani 1 1 d . . . . .
H16 H 0.7311 0.2919 0.6938 0.020 Uiso 1 1 calc R U . . .
C17 C 0.7116(2) 0.37884(19) 0.80015(16) 0.0210(4) Uani 1 1 d . . . . .
H17 H 0.8047 0.4160 0.7710 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6203(2) 0.3983(2) 0.88924(17) 0.0249(4) Uani 1 1 d . . . . .
H18 H 0.6500 0.4498 0.9201 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4860(2) 0.3419(2) 0.93240(17) 0.0249(4) Uani 1 1 d . . . . .
H19 H 0.4248 0.3527 0.9942 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4403(2) 0.2691(2) 0.88523(15) 0.0199(4) Uani 1 1 d . . . . .
H20 H 0.3477 0.2313 0.9150 0.024 Uiso 1 1 calc R U . . .
C21 C 0.61638(19) 0.04980(16) 0.74426(14) 0.0146(3) Uani 1 1 d . . . . .
C22 C 0.67730(19) 0.01191(17) 0.65775(15) 0.0157(3) Uani 1 1 d . . . . .
H22 H 0.6419 0.0636 0.5919 0.019 Uiso 1 1 calc R U . . .
C23 C 0.7901(2) -0.10169(18) 0.66754(16) 0.0188(4) Uani 1 1 d . . . . .
H23 H 0.8311 -0.1272 0.6084 0.023 Uiso 1 1 calc R U . . .
C24 C 0.8423(2) -0.17715(19) 0.76346(16) 0.0214(4) Uani 1 1 d . . . . .
H24 H 0.9173 -0.2555 0.7706 0.026 Uiso 1 1 calc R U . . .
C25 C 0.7847(2) -0.13802(19) 0.84951(16) 0.0228(4) Uani 1 1 d . . . . .
H25 H 0.8220 -0.1891 0.9148 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6732(2) -0.02496(19) 0.84044(15) 0.0201(4) Uani 1 1 d . . . . .
H26 H 0.6354 0.0018 0.8991 0.024 Uiso 1 1 calc R U . . .
F1 F 0.13896(17) 0.69779(13) 0.62500(13) 0.0406(4) Uani 1 1 d . . . . .
B1 B 0.1600(2) 0.5846(2) 0.60220(17) 0.0171(4) Uani 1 1 d . . . . .
F2 F 0.27565(13) 0.48916(11) 0.65647(10) 0.0253(3) Uani 1 1 d . . . . .
F3 F 0.20866(15) 0.61489(14) 0.49424(10) 0.0338(3) Uani 1 1 d . . . . .
F4 F 0.02285(15) 0.53368(15) 0.63184(12) 0.0386(3) Uani 1 1 d . . . . .
C29 C 0.0773(2) 0.4866(2) 0.90581(17) 0.0299(5) Uani 1 1 d . . . . .
H29 H 0.1294 0.4772 0.8416 0.036 Uiso 1 1 calc R U . . .
C28 C 0.1120(2) 0.5798(2) 0.93728(18) 0.0293(5) Uani 1 1 d . . . . .
C30 C 0.0331(3) 0.5922(2) 1.03199(18) 0.0297(5) Uani 1 1 d . . . . .
H30 H 0.0558 0.6559 1.0539 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2193(5) 0.6536(4) 0.8733(3) 0.0222(8) Uani 0.5 1 d . . P . .
H27A H 0.1709 0.7276 0.8164 0.033 Uiso 0.5 1 calc R U P . .
H27B H 0.3029 0.5985 0.8433 0.033 Uiso 0.5 1 calc R U P . .
H27C H 0.2626 0.6889 0.9134 0.033 Uiso 0.5 1 calc R U P . .


_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 C3 1.9872(18) . ?
Fe1 C4 2.0118(19) . ?
Fe1 C5 2.062(2) . ?
Fe1 C6 2.080(2) . ?
Fe1 C7 2.044(2) . ?
Fe1 C8 1.9549(18) . ?
Fe1 C9 2.0460(19) . ?
Fe1 C10 2.082(2) . ?
Fe1 C11 2.078(2) . ?
Fe1 C12 2.0253(19) . ?
N1 C1 1.293(2) . ?
N1 C8 1.438(2) . ?
N1 C13 1.500(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.528(2) . ?
C2 C3 1.528(2) . ?
C2 C15 1.555(2) . ?
C2 C21 1.553(2) . ?
C3 C4 1.439(2) . ?
C3 C7 1.436(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.427(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(2) . ?
C8 C12 1.433(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.425(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.424(2) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.517(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.401(2) . ?
C15 C20 1.396(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(2) . ?
C21 C26 1.405(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
F1 B1 1.380(2) . ?
B1 F2 1.400(2) . ?
B1 F3 1.399(2) . ?
B1 F4 1.379(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.393(3) . ?
C29 C30 1.382(3) 2_567 ?
C28 C30 1.400(3) . ?
C28 C27 1.338(5) . ?
C30 C29 1.382(3) 2_567 ?
C30 H30 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C3 Fe1 C4 42.18(7) . . ?
C3 Fe1 C5 69.83(8) . . ?
C3 Fe1 C6 69.46(8) . . ?
C3 Fe1 C7 41.70(7) . . ?
C3 Fe1 C9 121.18(7) . . ?
C3 Fe1 C10 161.33(7) . . ?
C3 Fe1 C11 147.22(7) . . ?
C3 Fe1 C12 109.57(7) . . ?
C4 Fe1 C5 40.93(7) . . ?
C4 Fe1 C6 68.54(8) . . ?
C4 Fe1 C7 69.54(8) . . ?
C4 Fe1 C9 101.60(8) . . ?
C4 Fe1 C10 128.81(7) . . ?
C4 Fe1 C11 168.79(7) . . ?
C4 Fe1 C12 142.46(7) . . ?
C5 Fe1 C6 40.01(8) . . ?
C5 Fe1 C10 114.49(8) . . ?
C5 Fe1 C11 137.82(8) . . ?
C6 Fe1 C10 126.26(8) . . ?
C7 Fe1 C5 68.29(8) . . ?
C7 Fe1 C6 40.48(7) . . ?
C7 Fe1 C9 161.68(7) . . ?
C7 Fe1 C10 156.76(8) . . ?
C7 Fe1 C11 121.49(8) . . ?
C8 Fe1 C3 96.95(7) . . ?
C8 Fe1 C4 107.15(8) . . ?
C8 Fe1 C5 144.01(8) . . ?
C8 Fe1 C6 164.24(7) . . ?
C8 Fe1 C7 123.83(7) . . ?
C8 Fe1 C9 41.80(7) . . ?
C8 Fe1 C10 68.68(8) . . ?
C8 Fe1 C11 69.25(7) . . ?
C8 Fe1 C12 42.16(7) . . ?
C9 Fe1 C5 116.08(8) . . ?
C9 Fe1 C6 152.56(8) . . ?
C9 Fe1 C10 40.16(7) . . ?
C9 Fe1 C11 68.44(8) . . ?
C11 Fe1 C6 117.82(8) . . ?
C11 Fe1 C10 40.07(7) . . ?
C12 Fe1 C5 173.46(7) . . ?
C12 Fe1 C6 133.46(8) . . ?
C12 Fe1 C7 106.73(8) . . ?
C12 Fe1 C9 70.02(7) . . ?
C12 Fe1 C10 68.28(7) . . ?
C12 Fe1 C11 40.58(7) . . ?
C1 N1 C8 125.72(15) . . ?
C1 N1 C13 120.39(14) . . ?
C8 N1 C13 113.85(14) . . ?
N1 C1 H1 114.7 . . ?
N1 C1 C2 130.64(15) . . ?
C2 C1 H1 114.7 . . ?
C1 C2 C3 113.95(14) . . ?
C1 C2 C15 106.01(13) . . ?
C1 C2 C21 107.08(13) . . ?
C3 C2 C15 111.90(14) . . ?
C3 C2 C21 109.49(13) . . ?
C21 C2 C15 108.13(14) . . ?
C2 C3 Fe1 122.20(12) . . ?
C4 C3 Fe1 69.82(10) . . ?
C4 C3 C2 126.43(15) . . ?
C7 C3 Fe1 71.28(11) . . ?
C7 C3 C2 126.38(15) . . ?
C7 C3 C4 107.14(15) . . ?
Fe1 C4 H4 126.2 . . ?
C3 C4 Fe1 68.00(10) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Fe1 71.44(11) . . ?
C5 C4 C3 108.08(16) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 127.4 . . ?
C4 C5 Fe1 67.64(10) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 Fe1 70.66(11) . . ?
C6 C5 C4 108.35(16) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 128.0 . . ?
C5 C6 Fe1 69.33(11) . . ?
C5 C6 H6 125.9 . . ?
C5 C6 C7 108.27(16) . . ?
C7 C6 Fe1 68.42(11) . . ?
C7 C6 H6 125.9 . . ?
Fe1 C7 H7 127.5 . . ?
C3 C7 Fe1 67.02(10) . . ?
C3 C7 H7 125.9 . . ?
C6 C7 Fe1 71.09(11) . . ?
C6 C7 C3 108.14(16) . . ?
C6 C7 H7 125.9 . . ?
N1 C8 Fe1 122.12(12) . . ?
C9 C8 Fe1 72.51(10) . . ?
C9 C8 N1 123.46(15) . . ?
C9 C8 C12 109.36(15) . . ?
C12 C8 Fe1 71.54(10) . . ?
C12 C8 N1 127.18(15) . . ?
Fe1 C9 H9 127.7 . . ?
C8 C9 Fe1 65.69(10) . . ?
C8 C9 H9 126.8 . . ?
C10 C9 Fe1 71.30(11) . . ?
C10 C9 C8 106.40(15) . . ?
C10 C9 H9 126.8 . . ?
Fe1 C10 H10 127.9 . . ?
C9 C10 Fe1 68.54(10) . . ?
C9 C10 H10 125.3 . . ?
C9 C10 C11 109.34(15) . . ?
C11 C10 Fe1 69.81(11) . . ?
C11 C10 H10 125.3 . . ?
Fe1 C11 H11 127.7 . . ?
C10 C11 Fe1 70.12(11) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 Fe1 67.71(10) . . ?
C12 C11 C10 108.04(15) . . ?
C12 C11 H11 126.0 . . ?
Fe1 C12 H12 126.9 . . ?
C8 C12 Fe1 66.29(10) . . ?
C8 C12 H12 126.6 . . ?
C11 C12 Fe1 71.71(10) . . ?
C11 C12 C8 106.81(15) . . ?
C11 C12 H12 126.6 . . ?
N1 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
N1 C13 C14 111.72(14) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
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 . . ?
C16 C15 C2 119.22(15) . . ?
C20 C15 C2 122.17(16) . . ?
C20 C15 C16 118.57(17) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.68(17) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.41(18) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.45(18) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.20(18) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.65(18) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C2 123.16(16) . . ?
C22 C21 C26 119.34(16) . . ?
C26 C21 C2 117.47(16) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.33(17) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.00(18) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.94(17) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.49(18) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.86(18) . . ?
C25 C26 H26 120.1 . . ?
F1 B1 F2 109.53(17) . . ?
F1 B1 F3 109.67(17) . . ?
F3 B1 F2 108.34(15) . . ?
F4 B1 F1 110.08(16) . . ?
F4 B1 F2 109.36(16) . . ?
F4 B1 F3 109.83(18) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 2_567 . ?
C30 C29 C28 120.0(2) 2_567 . ?
C29 C28 C30 118.9(2) . . ?
C27 C28 C29 117.1(3) . . ?
C27 C28 C30 123.9(3) . . ?
C29 C30 C28 121.0(2) 2_567 . ?
C29 C30 H30 119.5 2_567 . ?
C28 C30 H30 119.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C3 C4 C5 60.45(13) . . . . ?
Fe1 C3 C7 C6 -59.39(14) . . . . ?
Fe1 C4 C5 C6 59.08(15) . . . . ?
Fe1 C5 C6 C7 57.42(14) . . . . ?
Fe1 C6 C7 C3 56.88(13) . . . . ?
Fe1 C8 C9 C10 -60.03(13) . . . . ?
Fe1 C8 C12 C11 60.62(13) . . . . ?
Fe1 C9 C10 C11 -57.92(14) . . . . ?
Fe1 C10 C11 C12 -57.18(14) . . . . ?
Fe1 C11 C12 C8 -57.17(12) . . . . ?
N1 C1 C2 C3 -27.6(2) . . . . ?
N1 C1 C2 C15 -151.06(17) . . . . ?
N1 C1 C2 C21 93.7(2) . . . . ?
N1 C8 C9 Fe1 -117.39(17) . . . . ?
N1 C8 C9 C10 -177.42(16) . . . . ?
N1 C8 C12 Fe1 116.77(18) . . . . ?
N1 C8 C12 C11 177.39(17) . . . . ?
C1 N1 C8 Fe1 19.3(2) . . . . ?
C1 N1 C8 C9 108.7(2) . . . . ?
C1 N1 C8 C12 -71.1(2) . . . . ?
C1 N1 C13 C14 116.27(18) . . . . ?
C1 C2 C3 Fe1 30.29(19) . . . . ?
C1 C2 C3 C4 -57.3(2) . . . . ?
C1 C2 C3 C7 119.88(19) . . . . ?
C1 C2 C15 C16 -55.23(19) . . . . ?
C1 C2 C15 C20 127.15(17) . . . . ?
C1 C2 C21 C22 -20.8(2) . . . . ?
C1 C2 C21 C26 160.96(16) . . . . ?
C2 C3 C4 Fe1 115.75(18) . . . . ?
C2 C3 C4 C5 176.20(17) . . . . ?
C2 C3 C7 Fe1 -116.69(18) . . . . ?
C2 C3 C7 C6 -176.08(17) . . . . ?
C2 C15 C16 C17 -179.82(16) . . . . ?
C2 C15 C20 C19 179.10(17) . . . . ?
C2 C21 C22 C23 -176.13(16) . . . . ?
C2 C21 C26 C25 175.91(17) . . . . ?
C3 C2 C15 C16 179.98(15) . . . . ?
C3 C2 C15 C20 2.4(2) . . . . ?
C3 C2 C21 C22 103.16(19) . . . . ?
C3 C2 C21 C26 -75.0(2) . . . . ?
C3 C4 C5 Fe1 -58.30(13) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C4 C3 C7 Fe1 60.95(13) . . . . ?
C4 C3 C7 C6 1.6(2) . . . . ?
C4 C5 C6 Fe1 -57.23(14) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C5 C6 C7 Fe1 -57.98(15) . . . . ?
C5 C6 C7 C3 -1.1(2) . . . . ?
C7 C3 C4 Fe1 -61.89(13) . . . . ?
C7 C3 C4 C5 -1.4(2) . . . . ?
C8 N1 C1 C2 1.3(3) . . . . ?
C8 N1 C13 C14 -65.80(18) . . . . ?
C8 C9 C10 Fe1 56.45(12) . . . . ?
C8 C9 C10 C11 -1.5(2) . . . . ?
C9 C8 C12 Fe1 -63.06(13) . . . . ?
C9 C8 C12 C11 -2.4(2) . . . . ?
C9 C10 C11 Fe1 57.16(14) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C10 C11 C12 Fe1 58.67(14) . . . . ?
C10 C11 C12 C8 1.5(2) . . . . ?
C12 C8 C9 Fe1 62.45(13) . . . . ?
C12 C8 C9 C10 2.4(2) . . . . ?
C13 N1 C1 C2 179.00(15) . . . . ?
C13 N1 C8 Fe1 -158.53(12) . . . . ?
C13 N1 C8 C9 -69.1(2) . . . . ?
C13 N1 C8 C12 111.1(2) . . . . ?
C15 C2 C3 Fe1 150.55(12) . . . . ?
C15 C2 C3 C4 62.9(2) . . . . ?
C15 C2 C3 C7 -119.86(19) . . . . ?
C15 C2 C21 C22 -134.69(17) . . . . ?
C15 C2 C21 C26 47.1(2) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C15 C20 C19 1.5(3) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
C17 C18 C19 C20 -1.7(3) . . . . ?
C18 C19 C20 C15 0.4(3) . . . . ?
C20 C15 C16 C17 -2.1(3) . . . . ?
C21 C2 C3 Fe1 -89.58(16) . . . . ?
C21 C2 C3 C4 -177.19(17) . . . . ?
C21 C2 C3 C7 0.0(2) . . . . ?
C21 C2 C15 C16 59.31(19) . . . . ?
C21 C2 C15 C20 -118.31(18) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C21 C26 C25 -2.3(3) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C24 C25 C26 C21 0.8(3) . . . . ?
C26 C21 C22 C23 2.0(3) . . . . ?
C29 C28 C30 C29 0.3(3) . . . 2_567 ?
C30 C29 C28 C30 -0.3(3) 2_567 . . . ?
C30 C29 C28 C27 -179.6(2) 2_567 . . . ?
C27 C28 C30 C29 179.6(3) . . . 2_567 ?

_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_i3306
_database_code_depnum_ccdc_archive 'CCDC 2183331'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 Cl Cu Fe N'
_chemical_formula_sum            'C33 H29 Cl Cu Fe N'
_chemical_formula_weight         594.41
_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'
Cu Cu 0.3201 1.2651 '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           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                   21.4874(15)
_cell_length_b                   11.2129(13)
_cell_length_c                   23.4835(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.238(6)
_cell_angle_gamma                90
_cell_volume                     5624.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23745
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      1.91
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.8347
_exptl_absorpt_correction_T_min  0.7573
_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    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0550
-3 4 5 0.0750
2 2 -3 0.0790
2 0 1 0.0560
-4 0 -3 0.0840
-4 0 1 0.1060
1 0 6 0.0950
3 0 -5 0.0980
-3 0 5 0.1060

_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  0.0317
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13397
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.781
_diffrn_reflns_theta_min         1.907
_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 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
 312 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                4642
_reflns_number_total             5353
_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         0.711
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.081
_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     337
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0370
_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)+(0.0758P)²+1.6200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1069
_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:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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
Cu1 Cu 0.32186(2) 0.56323(2) 0.53862(2) 0.01859(10) Uani 1 1 d . . . . .
Fe1 Fe 0.32534(2) 0.57758(3) 0.76518(2) 0.02056(11) Uani 1 1 d . . . . .
Cl1 Cl 0.31928(3) 0.57188(5) 0.44911(2) 0.02635(15) Uani 1 1 d . . . . .
N1 N 0.28516(8) 0.49916(15) 0.64461(8) 0.0193(4) Uani 1 1 d . . . . .
C1 C 0.32690(10) 0.55926(17) 0.61940(9) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.38481(9) 0.62028(18) 0.65195(9) 0.0176(4) Uani 1 1 d . . . . .
C3 C 0.38412(9) 0.65034(18) 0.71555(9) 0.0182(4) Uani 1 1 d . . . . .
C4 C 0.41881(10) 0.6032(2) 0.76615(10) 0.0250(5) Uani 1 1 d . . . . .
H4 H 0.4500 0.5455 0.7670 0.030 Uiso 1 1 calc R U . . .
C5 C 0.39754(10) 0.6592(2) 0.81487(10) 0.0256(5) Uani 1 1 d . . . . .
H5 H 0.4113 0.6426 0.8530 0.031 Uiso 1 1 calc R U . . .
C6 C 0.35182(10) 0.7446(2) 0.79524(9) 0.0240(5) Uani 1 1 d . . . . .
H6 H 0.3307 0.7949 0.8181 0.029 Uiso 1 1 calc R U . . .
C7 C 0.34388(10) 0.74025(18) 0.73463(9) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.3168 0.7882 0.7110 0.025 Uiso 1 1 calc R U . . .
C8 C 0.27781(11) 0.48599(19) 0.70482(9) 0.0231(5) Uani 1 1 d . . . . .
C9 C 0.31009(12) 0.4039(2) 0.74453(10) 0.0285(5) Uani 1 1 d . . . . .
H9 H 0.3391 0.3466 0.7362 0.034 Uiso 1 1 calc R U . . .
C10 C 0.28957(14) 0.4264(2) 0.79912(11) 0.0340(6) Uani 1 1 d . . . . .
H10 H 0.3040 0.3880 0.8331 0.041 Uiso 1 1 calc R U . . .
C11 C 0.24376(12) 0.5163(2) 0.79308(10) 0.0336(6) Uani 1 1 d . . . . .
H11 H 0.2225 0.5467 0.8223 0.040 Uiso 1 1 calc R U . . .
C12 C 0.23523(11) 0.5530(2) 0.73468(10) 0.0282(5) Uani 1 1 d . . . . .
H12 H 0.2071 0.6102 0.7189 0.034 Uiso 1 1 calc R U . . .
C13 C 0.23600(10) 0.43689(18) 0.60773(9) 0.0191(4) Uani 1 1 d . . . . .
C14 C 0.17986(10) 0.49400(18) 0.59101(9) 0.0215(5) Uani 1 1 d . . . . .
C15 C 0.13270(11) 0.42786(19) 0.56105(10) 0.0242(5) Uani 1 1 d . . . . .
H15 H 0.0945 0.4644 0.5499 0.029 Uiso 1 1 calc R U . . .
C16 C 0.14048(11) 0.3092(2) 0.54714(9) 0.0242(5) Uani 1 1 d . . . . .
C17 C 0.19802(11) 0.2572(2) 0.56193(9) 0.0250(5) Uani 1 1 d . . . . .
H17 H 0.2042 0.1786 0.5512 0.030 Uiso 1 1 calc R U . . .
C18 C 0.24720(10) 0.31863(19) 0.59243(9) 0.0210(4) Uani 1 1 d . . . . .
C19 C 0.16863(11) 0.6247(2) 0.60187(11) 0.0299(5) Uani 1 1 d . . . . .
H19A H 0.1366 0.6327 0.6271 0.045 Uiso 1 1 calc R U . . .
H19B H 0.1555 0.6638 0.5662 0.045 Uiso 1 1 calc R U . . .
H19C H 0.2066 0.6605 0.6192 0.045 Uiso 1 1 calc R U . . .
C20 C 0.08716(11) 0.2384(2) 0.51620(10) 0.0305(5) Uani 1 1 d . . . . .
H20A H 0.0484 0.2623 0.5296 0.046 Uiso 1 1 calc R U . . .
H20B H 0.0939 0.1549 0.5236 0.046 Uiso 1 1 calc R U . . .
H20C H 0.0853 0.2530 0.4758 0.046 Uiso 1 1 calc R U . . .
C21 C 0.30922(11) 0.2596(2) 0.60790(10) 0.0280(5) Uani 1 1 d . . . . .
H21A H 0.3419 0.3096 0.5965 0.042 Uiso 1 1 calc R U . . .
H21B H 0.3099 0.1842 0.5886 0.042 Uiso 1 1 calc R U . . .
H21C H 0.3156 0.2470 0.6485 0.042 Uiso 1 1 calc R U . . .
C22 C 0.43512(9) 0.52855(19) 0.63884(9) 0.0197(4) Uani 1 1 d . . . . .
C23 C 0.46778(10) 0.5406(2) 0.59092(10) 0.0217(5) Uani 1 1 d . . . . .
H23 H 0.4597 0.6058 0.5667 0.026 Uiso 1 1 calc R U . . .
C24 C 0.51196(11) 0.4572(2) 0.57876(11) 0.0276(5) Uani 1 1 d . . . . .
H24 H 0.5341 0.4681 0.5472 0.033 Uiso 1 1 calc R U . . .
C25 C 0.52339(11) 0.3582(2) 0.61315(11) 0.0310(5) Uani 1 1 d . . . . .
H25 H 0.5537 0.3031 0.6053 0.037 Uiso 1 1 calc R U . . .
C26 C 0.48961(12) 0.3413(2) 0.65919(11) 0.0329(6) Uani 1 1 d . . . . .
H26 H 0.4963 0.2736 0.6819 0.039 Uiso 1 1 calc R U . . .
C27 C 0.44556(12) 0.42529(19) 0.67162(11) 0.0267(5) Uani 1 1 d . . . . .
H27 H 0.4226 0.4124 0.7024 0.032 Uiso 1 1 calc R U . . .
C28 C 0.39456(10) 0.74199(18) 0.62362(9) 0.0193(4) Uani 1 1 d . . . . .
C29 C 0.34572(10) 0.80537(19) 0.59426(10) 0.0240(5) Uani 1 1 d . . . . .
H29 H 0.3059 0.7718 0.5890 0.029 Uiso 1 1 calc R U . . .
C30 C 0.35555(12) 0.9185(2) 0.57261(11) 0.0294(5) Uani 1 1 d . . . . .
H30 H 0.3224 0.9602 0.5531 0.035 Uiso 1 1 calc R U . . .
C31 C 0.41435(12) 0.9687(2) 0.58011(11) 0.0323(6) Uani 1 1 d . . . . .
H31 H 0.4211 1.0439 0.5653 0.039 Uiso 1 1 calc R U . . .
C32 C 0.46343(12) 0.9068(2) 0.60970(11) 0.0302(5) Uani 1 1 d . . . . .
H32 H 0.5032 0.9406 0.6149 0.036 Uiso 1 1 calc R U . . .
C33 C 0.45335(10) 0.79474(19) 0.63145(10) 0.0243(5) Uani 1 1 d . . . . .
H33 H 0.4864 0.7541 0.6516 0.029 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
Cu1 Cl1 2.0990(6) . ?
Cu1 C1 1.889(2) . ?
Fe1 C3 1.985(2) . ?
Fe1 C4 2.026(2) . ?
Fe1 C5 2.053(2) . ?
Fe1 C6 2.060(2) . ?
Fe1 C7 2.016(2) . ?
Fe1 C8 1.947(2) . ?
Fe1 C9 2.025(2) . ?
Fe1 C10 2.058(2) . ?
Fe1 C11 2.055(2) . ?
Fe1 C12 2.009(2) . ?
N1 C1 1.313(3) . ?
N1 C8 1.447(3) . ?
N1 C13 1.468(3) . ?
C1 C2 1.547(3) . ?
C2 C3 1.533(3) . ?
C2 C22 1.547(3) . ?
C2 C28 1.542(3) . ?
C3 C4 1.433(3) . ?
C3 C7 1.431(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.424(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.416(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.434(3) . ?
C8 C12 1.426(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.423(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.405(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.425(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.385(3) . ?
C14 C19 1.511(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(3) . ?
C16 C17 1.377(3) . ?
C16 C20 1.513(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(3) . ?
C18 C21 1.497(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.396(3) . ?
C22 C27 1.395(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(3) . ?
C28 C33 1.389(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(3) . ?
C33 H33 0.9300 . ?

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 Cu1 Cl1 177.81(7) . . ?
C3 Fe1 C4 41.86(9) . . ?
C3 Fe1 C5 70.16(9) . . ?
C3 Fe1 C6 69.99(9) . . ?
C3 Fe1 C7 41.92(8) . . ?
C3 Fe1 C9 110.58(9) . . ?
C3 Fe1 C10 148.71(10) . . ?
C3 Fe1 C11 160.72(10) . . ?
C3 Fe1 C12 119.81(9) . . ?
C4 Fe1 C5 40.85(9) . . ?
C4 Fe1 C6 68.34(9) . . ?
C4 Fe1 C10 121.59(11) . . ?
C4 Fe1 C11 157.27(10) . . ?
C5 Fe1 C6 40.18(9) . . ?
C5 Fe1 C10 116.00(10) . . ?
C5 Fe1 C11 125.87(9) . . ?
C7 Fe1 C4 69.01(9) . . ?
C7 Fe1 C5 68.42(9) . . ?
C7 Fe1 C6 40.64(9) . . ?
C7 Fe1 C9 144.90(9) . . ?
C7 Fe1 C10 168.57(10) . . ?
C7 Fe1 C11 128.65(10) . . ?
C8 Fe1 C3 96.10(9) . . ?
C8 Fe1 C4 121.57(9) . . ?
C8 Fe1 C5 162.41(9) . . ?
C8 Fe1 C6 146.35(9) . . ?
C8 Fe1 C7 109.05(9) . . ?
C8 Fe1 C9 42.28(10) . . ?
C8 Fe1 C10 70.06(10) . . ?
C8 Fe1 C11 69.99(9) . . ?
C8 Fe1 C12 42.21(9) . . ?
C9 Fe1 C4 105.86(10) . . ?
C9 Fe1 C5 131.13(10) . . ?
C9 Fe1 C6 171.13(10) . . ?
C9 Fe1 C10 40.78(9) . . ?
C9 Fe1 C11 68.49(10) . . ?
C10 Fe1 C6 135.84(9) . . ?
C11 Fe1 C6 114.09(10) . . ?
C11 Fe1 C10 39.96(11) . . ?
C12 Fe1 C4 159.88(10) . . ?
C12 Fe1 C5 154.61(9) . . ?
C12 Fe1 C6 117.81(10) . . ?
C12 Fe1 C7 102.55(10) . . ?
C12 Fe1 C9 70.01(10) . . ?
C12 Fe1 C10 68.84(11) . . ?
C12 Fe1 C11 41.02(10) . . ?
C1 N1 C8 130.18(18) . . ?
C1 N1 C13 117.46(18) . . ?
C8 N1 C13 112.33(16) . . ?
N1 C1 Cu1 119.83(16) . . ?
N1 C1 C2 123.79(19) . . ?
C2 C1 Cu1 116.17(14) . . ?
C3 C2 C1 119.09(17) . . ?
C3 C2 C22 114.90(17) . . ?
C3 C2 C28 104.00(16) . . ?
C22 C2 C1 98.59(15) . . ?
C28 C2 C1 108.53(16) . . ?
C28 C2 C22 111.83(16) . . ?
C2 C3 Fe1 123.78(14) . . ?
C4 C3 Fe1 70.63(12) . . ?
C4 C3 C2 131.86(19) . . ?
C7 C3 Fe1 70.19(12) . . ?
C7 C3 C2 122.01(18) . . ?
C7 C3 C4 106.13(19) . . ?
Fe1 C4 H4 127.8 . . ?
C3 C4 Fe1 67.51(12) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 Fe1 70.56(13) . . ?
C5 C4 C3 108.7(2) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 126.8 . . ?
C4 C5 Fe1 68.59(13) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 Fe1 70.19(12) . . ?
C6 C5 C4 108.0(2) . . ?
C6 C5 H5 126.0 . . ?
Fe1 C6 H6 127.9 . . ?
C5 C6 Fe1 69.63(13) . . ?
C5 C6 H6 126.0 . . ?
C5 C6 C7 107.95(19) . . ?
C7 C6 Fe1 68.00(12) . . ?
C7 C6 H6 126.0 . . ?
Fe1 C7 H7 126.9 . . ?
C3 C7 Fe1 67.88(12) . . ?
C3 C7 H7 125.4 . . ?
C6 C7 Fe1 71.36(13) . . ?
C6 C7 C3 109.16(19) . . ?
C6 C7 H7 125.4 . . ?
N1 C8 Fe1 123.58(15) . . ?
C9 C8 Fe1 71.75(13) . . ?
C9 C8 N1 127.2(2) . . ?
C12 C8 Fe1 71.21(13) . . ?
C12 C8 N1 124.8(2) . . ?
C12 C8 C9 108.0(2) . . ?
Fe1 C9 H9 128.3 . . ?
C8 C9 Fe1 65.97(12) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 Fe1 70.85(13) . . ?
C10 C9 C8 107.3(2) . . ?
C10 C9 H9 126.4 . . ?
Fe1 C10 H10 127.6 . . ?
C9 C10 Fe1 68.37(13) . . ?
C9 C10 H10 125.7 . . ?
C11 C10 Fe1 69.93(13) . . ?
C11 C10 C9 108.6(2) . . ?
C11 C10 H10 125.7 . . ?
Fe1 C11 H11 128.1 . . ?
C10 C11 Fe1 70.11(14) . . ?
C10 C11 H11 125.7 . . ?
C10 C11 C12 108.7(2) . . ?
C12 C11 Fe1 67.75(13) . . ?
C12 C11 H11 125.7 . . ?
Fe1 C12 H12 127.4 . . ?
C8 C12 Fe1 66.58(13) . . ?
C8 C12 H12 126.3 . . ?
C11 C12 Fe1 71.23(14) . . ?
C11 C12 C8 107.4(2) . . ?
C11 C12 H12 126.3 . . ?
C14 C13 N1 119.76(18) . . ?
C14 C13 C18 122.2(2) . . ?
C18 C13 N1 117.95(19) . . ?
C13 C14 C15 117.61(19) . . ?
C13 C14 C19 123.43(19) . . ?
C15 C14 C19 118.92(19) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.3(2) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C20 120.9(2) . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 C20 120.7(2) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.0(2) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C21 122.0(2) . . ?
C17 C18 C13 117.3(2) . . ?
C17 C18 C21 120.8(2) . . ?
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 . . ?
C23 C22 C2 121.29(19) . . ?
C27 C22 C2 121.07(19) . . ?
C27 C22 C23 117.4(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.3(2) . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C2 122.46(18) . . ?
C29 C28 C33 118.4(2) . . ?
C33 C28 C2 118.94(18) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 121.0(2) . . ?
C32 C33 H33 119.5 . . ?

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
Cu1 C1 C2 C3 163.88(14) . . . . ?
Cu1 C1 C2 C22 -71.27(17) . . . . ?
Cu1 C1 C2 C28 45.30(19) . . . . ?
Fe1 C3 C4 C5 -58.67(16) . . . . ?
Fe1 C3 C7 C6 59.58(15) . . . . ?
Fe1 C4 C5 C6 -59.30(15) . . . . ?
Fe1 C5 C6 C7 -57.29(15) . . . . ?
Fe1 C6 C7 C3 -57.47(14) . . . . ?
Fe1 C8 C9 C10 59.02(16) . . . . ?
Fe1 C8 C12 C11 -59.80(16) . . . . ?
Fe1 C9 C10 C11 58.49(17) . . . . ?
Fe1 C10 C11 C12 56.83(16) . . . . ?
Fe1 C11 C12 C8 56.88(15) . . . . ?
N1 C1 C2 C3 -21.4(3) . . . . ?
N1 C1 C2 C22 103.5(2) . . . . ?
N1 C1 C2 C28 -139.94(19) . . . . ?
N1 C8 C9 Fe1 118.7(2) . . . . ?
N1 C8 C9 C10 177.8(2) . . . . ?
N1 C8 C12 Fe1 -118.4(2) . . . . ?
N1 C8 C12 C11 -178.15(19) . . . . ?
N1 C13 C14 C15 -173.71(18) . . . . ?
N1 C13 C14 C19 8.6(3) . . . . ?
N1 C13 C18 C17 174.18(18) . . . . ?
N1 C13 C18 C21 -5.8(3) . . . . ?
C1 N1 C8 Fe1 8.7(3) . . . . ?
C1 N1 C8 C9 -83.1(3) . . . . ?
C1 N1 C8 C12 98.2(3) . . . . ?
C1 N1 C13 C14 -91.7(2) . . . . ?
C1 N1 C13 C18 90.7(2) . . . . ?
C1 C2 C3 Fe1 18.0(3) . . . . ?
C1 C2 C3 C4 111.6(2) . . . . ?
C1 C2 C3 C7 -68.4(3) . . . . ?
C1 C2 C22 C23 91.0(2) . . . . ?
C1 C2 C22 C27 -83.3(2) . . . . ?
C1 C2 C28 C29 26.8(3) . . . . ?
C1 C2 C28 C33 -158.30(19) . . . . ?
C2 C3 C4 Fe1 -118.4(2) . . . . ?
C2 C3 C4 C5 -177.1(2) . . . . ?
C2 C3 C7 Fe1 118.15(18) . . . . ?
C2 C3 C7 C6 177.73(17) . . . . ?
C2 C22 C23 C24 -178.8(2) . . . . ?
C2 C22 C27 C26 178.5(2) . . . . ?
C2 C28 C29 C30 175.6(2) . . . . ?
C2 C28 C33 C32 -176.2(2) . . . . ?
C3 C2 C22 C23 -141.3(2) . . . . ?
C3 C2 C22 C27 44.5(3) . . . . ?
C3 C2 C28 C29 -100.9(2) . . . . ?
C3 C2 C28 C33 74.0(2) . . . . ?
C3 C4 C5 Fe1 56.82(15) . . . . ?
C3 C4 C5 C6 -2.5(2) . . . . ?
C4 C3 C7 Fe1 -61.89(14) . . . . ?
C4 C3 C7 C6 -2.3(2) . . . . ?
C4 C5 C6 Fe1 58.31(15) . . . . ?
C4 C5 C6 C7 1.0(2) . . . . ?
C5 C6 C7 Fe1 58.30(15) . . . . ?
C5 C6 C7 C3 0.8(2) . . . . ?
C7 C3 C4 Fe1 61.61(13) . . . . ?
C7 C3 C4 C5 2.9(2) . . . . ?
C8 N1 C1 Cu1 -177.68(17) . . . . ?
C8 N1 C1 C2 7.7(3) . . . . ?
C8 N1 C13 C14 86.5(2) . . . . ?
C8 N1 C13 C18 -91.1(2) . . . . ?
C8 C9 C10 Fe1 -55.99(15) . . . . ?
C8 C9 C10 C11 2.5(3) . . . . ?
C9 C8 C12 Fe1 62.71(15) . . . . ?
C9 C8 C12 C11 2.9(2) . . . . ?
C9 C10 C11 Fe1 -57.54(17) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 Fe1 -58.26(17) . . . . ?
C10 C11 C12 C8 -1.4(3) . . . . ?
C12 C8 C9 Fe1 -62.36(15) . . . . ?
C12 C8 C9 C10 -3.3(3) . . . . ?
C13 N1 C1 Cu1 0.2(2) . . . . ?
C13 N1 C1 C2 -174.41(17) . . . . ?
C13 N1 C8 Fe1 -169.21(15) . . . . ?
C13 N1 C8 C9 99.0(3) . . . . ?
C13 N1 C8 C12 -79.8(2) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C13 C18 C17 -3.4(3) . . . . ?
C14 C13 C18 C21 176.6(2) . . . . ?
C14 C15 C16 C17 -2.5(3) . . . . ?
C14 C15 C16 C20 177.8(2) . . . . ?
C15 C16 C17 C18 2.9(3) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C16 C17 C18 C21 180.0(2) . . . . ?
C18 C13 C14 C15 3.8(3) . . . . ?
C18 C13 C14 C19 -173.8(2) . . . . ?
C19 C14 C15 C16 177.0(2) . . . . ?
C20 C16 C17 C18 -177.4(2) . . . . ?
C22 C2 C3 Fe1 -98.57(19) . . . . ?
C22 C2 C3 C4 -4.9(3) . . . . ?
C22 C2 C3 C7 175.02(18) . . . . ?
C22 C2 C28 C29 134.5(2) . . . . ?
C22 C2 C28 C33 -50.6(2) . . . . ?
C22 C23 C24 C25 1.8(4) . . . . ?
C23 C22 C27 C26 4.0(3) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C24 C25 C26 C27 -1.7(4) . . . . ?
C25 C26 C27 C22 -1.0(4) . . . . ?
C27 C22 C23 C24 -4.4(3) . . . . ?
C28 C2 C3 Fe1 138.86(15) . . . . ?
C28 C2 C3 C4 -127.5(2) . . . . ?
C28 C2 C3 C7 52.5(2) . . . . ?
C28 C2 C22 C23 -23.0(3) . . . . ?
C28 C2 C22 C27 162.7(2) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C29 C28 C33 C32 -1.1(3) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 C28 0.7(4) . . . . ?
C33 C28 C29 C30 0.7(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 0.000 0.554 0.750 135.7 39.8 ?
2 0.000 0.500 0.000 50.4 0.0 ?
3 0.000 0.500 0.500 50.4 0.0 ?
4 0.000 0.446 0.250 135.7 39.8 ?
5 0.500 0.054 0.750 135.7 39.8 ?
6 0.500 0.946 0.250 135.7 39.8 ?
7 0.500 0.000 0.000 50.4 0.0 ?
8 0.500 0.000 0.500 50.4 0.0 ?

_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 98.8
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 51.6
_STOE_evaluation_LANA_max_2theta_desired 51.6
_STOE_evaluation_LANA_mean_redundancy 2.5
_STOE_evaluation_LANA_number_refls_after_OR 13400
_STOE_evaluation_LANA_number_refls_outliers 3208
_STOE_evaluation_LANA_number_refls_total 16608
_STOE_evaluation_LANA_number_refls_unique 5354
_STOE_evaluation_LANA_number_refls_written 13400
_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           6.1   11.5   16.9   22.3   27.7   33.1   38.5   43.9   49.3
#----------------------------------------------------------------------------
<Resolution>    5.94   3.42   2.38   1.82   1.48   1.24   1.08   0.95   0.86
N(total)          87    274    655   1086   1659   2315   2945   3802   3785
<Redundancy>     2.3    2.5    2.5    2.5    2.4    2.4    2.5    2.5    2.6
Complet. [%%]    93.5   95.6   99.0  100.0  100.0  100.0  100.0  100.0   95.8
<I/sigma>      683.8  390.0  237.3  162.3  101.9   62.4   36.7   23.8   13.3
R(int)         0.057  0.023  0.019  0.020  0.024  0.039  0.041  0.040  0.047
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     i3306
_STOE_measurement_max_exposure_per_frame '60.0 s'
_STOE_measurement_mean_exposure_per_frame '60.0 s'
_STOE_measurement_min_exposure_per_frame '60.0 s'
_STOE_measurement_total_exposure_time '5.2 h'
_STOE_measurement_total_frame_number 312
_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_sv1185
_database_code_depnum_ccdc_archive 'CCDC 2183329'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2021-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 Fe N'
_chemical_formula_sum            'C33 H29 Fe N'
_chemical_formula_weight         495.42
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.6742(15)
_cell_length_b                   16.056(3)
_cell_length_c                   15.509(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.684(13)
_cell_angle_gamma                90
_cell_volume                     2408.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8396
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.13
_cell_measurement_theta_min      3.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.174
_exptl_absorpt_correction_T_max  0.7982
_exptl_absorpt_correction_T_min  0.2112
_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    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -3 1 0.0190
5 1 0 0.0170
-1 5 6 0.0480
0 -3 -5 0.0190
0 1 -1 0.0200
0 -4 3 0.0780
0 0 1 0.0650
1 -8 -4 0.0410
0 1 -6 0.0140

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9691
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.974
_diffrn_reflns_theta_min         3.963
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
 910 frames, detector distance = 40 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 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                   'sealed x-ray tube'
_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                2912
_reflns_number_total             4379
_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 1.31.127.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.69.0.0 (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.082
_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)+(0.0567P)²+13.8245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2101
_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:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C17(H17), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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 0.69588(10) 0.87223(6) 0.47771(6) 0.0252(3) Uani 1 1 d . . . . .
N1 N 0.7497(5) 0.7783(3) 0.6414(3) 0.0238(11) Uani 1 1 d . . . . .
C1 C 0.6309(7) 0.7407(4) 0.6502(4) 0.0271(13) Uani 1 1 d . . . . .
C2 C 0.5030(6) 0.7627(4) 0.5911(4) 0.0258(13) Uani 1 1 d . . . . .
C3 C 0.5280(6) 0.8049(4) 0.5034(4) 0.0251(13) Uani 1 1 d . . . . .
C4 C 0.4883(6) 0.8868(4) 0.4778(4) 0.0250(13) Uani 1 1 d . . . . .
H4 H 0.4369 0.9238 0.5106 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5401(6) 0.9029(4) 0.3939(4) 0.0297(14) Uani 1 1 d . . . . .
H5 H 0.5315 0.9527 0.3638 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6067(7) 0.8302(5) 0.3645(4) 0.0327(15) Uani 1 1 d . . . . .
H6 H 0.6473 0.8233 0.3109 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6010(7) 0.7689(4) 0.4314(4) 0.0298(14) Uani 1 1 d . . . . .
H7 H 0.6408 0.7129 0.4292 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7972(6) 0.8439(4) 0.5829(4) 0.0263(14) Uani 1 1 d . . . . .
C9 C 0.7598(7) 0.9295(4) 0.5866(4) 0.0295(14) Uani 1 1 d . . . . .
H9 H 0.7054 0.9548 0.6282 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8216(7) 0.9693(4) 0.5143(4) 0.0310(14) Uani 1 1 d . . . . .
H10 H 0.8128 1.0251 0.4994 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8982(7) 0.9087(4) 0.4695(4) 0.0311(15) Uani 1 1 d . . . . .
H11 H 0.9484 0.9184 0.4197 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8870(6) 0.8310(4) 0.5118(4) 0.0288(14) Uani 1 1 d . . . . .
H12 H 0.9297 0.7814 0.4964 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8647(6) 0.7458(4) 0.6947(4) 0.0261(13) Uani 1 1 d . . . . .
C14 C 0.9208(7) 0.6696(4) 0.6717(4) 0.0296(14) Uani 1 1 d . . . . .
C15 C 1.0351(7) 0.6407(4) 0.7208(4) 0.0332(15) Uani 1 1 d . . . . .
H15 H 1.0744 0.5897 0.7068 0.040 Uiso 1 1 calc R U . . .
C16 C 1.0904(7) 0.6856(4) 0.7887(4) 0.0304(14) Uani 1 1 d . . . . .
C17 C 1.0275(6) 0.7611(4) 0.8103(4) 0.0292(14) Uani 1 1 d . . . . .
H17 H 1.0625 0.7915 0.8567 0.035 Uiso 1 1 calc R U . . .
C18 C 0.9147(6) 0.7916(4) 0.7647(4) 0.0259(13) Uani 1 1 d . . . . .
C19 C 0.8636(8) 0.6178(4) 0.5990(4) 0.0393(17) Uani 1 1 d . . . . .
H19A H 0.9252 0.5723 0.5877 0.059 Uiso 1 1 calc R U . . .
H19B H 0.8544 0.6516 0.5481 0.059 Uiso 1 1 calc R U . . .
H19C H 0.7747 0.5964 0.6145 0.059 Uiso 1 1 calc R U . . .
C20 C 1.2171(7) 0.6567(5) 0.8371(5) 0.0409(18) Uani 1 1 d . . . . .
H20A H 1.2944 0.6909 0.8219 0.061 Uiso 1 1 calc R U . . .
H20B H 1.2362 0.5998 0.8224 0.061 Uiso 1 1 calc R U . . .
H20C H 1.2016 0.6609 0.8980 0.061 Uiso 1 1 calc R U . . .
C21 C 0.8528(7) 0.8737(4) 0.7912(4) 0.0335(15) Uani 1 1 d . . . . .
H21A H 0.7546 0.8676 0.7971 0.050 Uiso 1 1 calc R U . . .
H21B H 0.8716 0.9150 0.7481 0.050 Uiso 1 1 calc R U . . .
H21C H 0.8926 0.8909 0.8454 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4071(6) 0.8184(4) 0.6439(4) 0.0252(13) Uani 1 1 d . . . . .
C23 C 0.4534(7) 0.8643(4) 0.7144(4) 0.0290(14) Uani 1 1 d . . . . .
H23 H 0.5442 0.8581 0.7337 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3656(7) 0.9199(5) 0.7571(4) 0.0358(16) Uani 1 1 d . . . . .
H24 H 0.3975 0.9495 0.8049 0.043 Uiso 1 1 calc R U . . .
C25 C 0.2320(7) 0.9304(5) 0.7277(4) 0.0351(16) Uani 1 1 d . . . . .
H25 H 0.1749 0.9692 0.7541 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1819(7) 0.8836(4) 0.6591(4) 0.0318(15) Uani 1 1 d . . . . .
H26 H 0.0906 0.8893 0.6408 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2687(7) 0.8281(4) 0.6181(4) 0.0298(14) Uani 1 1 d . . . . .
H27 H 0.2343 0.7965 0.5724 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4300(7) 0.6772(4) 0.5763(4) 0.0283(14) Uani 1 1 d . . . . .
C29 C 0.3608(8) 0.6590(4) 0.4993(4) 0.0347(16) Uani 1 1 d . . . . .
H29 H 0.3628 0.6970 0.4541 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2890(9) 0.5847(5) 0.4892(4) 0.045(2) Uani 1 1 d . . . . .
H30 H 0.2419 0.5739 0.4377 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2870(8) 0.5264(5) 0.5552(4) 0.0410(17) Uani 1 1 d . . . . .
H31 H 0.2410 0.4760 0.5481 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3550(8) 0.5450(5) 0.6319(4) 0.0401(17) Uani 1 1 d . . . . .
H32 H 0.3543 0.5065 0.6768 0.048 Uiso 1 1 calc R U . . .
C33 C 0.4238(7) 0.6197(4) 0.6428(4) 0.0332(15) Uani 1 1 d . . . . .
H33 H 0.4665 0.6315 0.6954 0.040 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 C3 1.996(6) . ?
Fe1 C4 2.021(6) . ?
Fe1 C5 2.038(6) . ?
Fe1 C6 2.061(6) . ?
Fe1 C7 2.023(7) . ?
Fe1 C8 1.948(6) . ?
Fe1 C9 2.014(6) . ?
Fe1 C10 2.052(7) . ?
Fe1 C11 2.049(7) . ?
Fe1 C12 2.028(6) . ?
N1 C1 1.306(8) . ?
N1 C8 1.467(8) . ?
N1 C13 1.474(7) . ?
C1 C2 1.571(8) . ?
C2 C3 1.541(8) . ?
C2 C22 1.533(9) . ?
C2 C28 1.559(9) . ?
C3 C4 1.425(9) . ?
C3 C7 1.449(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.423(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.411(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.432(9) . ?
C7 H7 0.9800 . ?
C8 C9 1.424(9) . ?
C8 C12 1.427(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.427(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.411(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.415(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(9) . ?
C13 C18 1.394(8) . ?
C14 C15 1.414(8) . ?
C14 C19 1.502(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(9) . ?
C16 C17 1.399(9) . ?
C16 C20 1.504(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(9) . ?
C18 C21 1.508(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.388(8) . ?
C22 C27 1.402(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.404(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(9) . ?
C28 C33 1.386(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(10) . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C4 41.5(2) . . ?
C3 Fe1 C5 70.2(2) . . ?
C3 Fe1 C6 70.1(2) . . ?
C3 Fe1 C7 42.3(2) . . ?
C3 Fe1 C9 108.8(2) . . ?
C3 Fe1 C10 146.8(3) . . ?
C3 Fe1 C11 161.5(3) . . ?
C3 Fe1 C12 120.8(3) . . ?
C4 Fe1 C5 41.0(2) . . ?
C4 Fe1 C6 68.4(2) . . ?
C4 Fe1 C7 69.4(3) . . ?
C4 Fe1 C10 119.8(3) . . ?
C4 Fe1 C11 156.5(3) . . ?
C4 Fe1 C12 160.0(2) . . ?
C5 Fe1 C6 40.3(3) . . ?
C5 Fe1 C10 115.1(3) . . ?
C5 Fe1 C11 126.2(3) . . ?
C7 Fe1 C5 69.1(3) . . ?
C7 Fe1 C6 41.0(3) . . ?
C7 Fe1 C10 170.2(3) . . ?
C7 Fe1 C11 130.0(3) . . ?
C7 Fe1 C12 103.5(3) . . ?
C8 Fe1 C3 96.2(2) . . ?
C8 Fe1 C4 121.1(2) . . ?
C8 Fe1 C5 162.1(3) . . ?
C8 Fe1 C6 147.0(3) . . ?
C8 Fe1 C7 109.1(3) . . ?
C8 Fe1 C9 42.1(3) . . ?
C8 Fe1 C10 69.8(3) . . ?
C8 Fe1 C11 69.4(3) . . ?
C8 Fe1 C12 42.0(2) . . ?
C9 Fe1 C4 104.0(3) . . ?
C9 Fe1 C5 129.9(3) . . ?
C9 Fe1 C6 170.2(3) . . ?
C9 Fe1 C7 143.7(3) . . ?
C9 Fe1 C10 41.1(2) . . ?
C9 Fe1 C11 68.7(3) . . ?
C9 Fe1 C12 70.2(3) . . ?
C10 Fe1 C6 136.5(3) . . ?
C11 Fe1 C6 115.5(3) . . ?
C11 Fe1 C10 40.2(3) . . ?
C12 Fe1 C5 155.5(2) . . ?
C12 Fe1 C6 119.1(3) . . ?
C12 Fe1 C10 68.9(3) . . ?
C12 Fe1 C11 40.6(3) . . ?
C1 N1 C8 132.7(5) . . ?
C1 N1 C13 115.9(5) . . ?
C8 N1 C13 111.1(5) . . ?
N1 C1 C2 121.5(5) . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 C28 109.4(5) . . ?
C22 C2 C1 107.2(5) . . ?
C22 C2 C3 108.5(5) . . ?
C22 C2 C28 108.4(5) . . ?
C28 C2 C1 103.9(5) . . ?
C2 C3 Fe1 123.5(4) . . ?
C4 C3 Fe1 70.2(4) . . ?
C4 C3 C2 127.4(5) . . ?
C4 C3 C7 106.5(5) . . ?
C7 C3 Fe1 69.9(4) . . ?
C7 C3 C2 126.0(6) . . ?
Fe1 C4 H4 127.7 . . ?
C3 C4 Fe1 68.3(3) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 Fe1 70.1(4) . . ?
C5 C4 C3 109.1(6) . . ?
C5 C4 H4 125.5 . . ?
Fe1 C5 H5 126.1 . . ?
C4 C5 Fe1 68.8(4) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 Fe1 70.7(4) . . ?
C6 C5 C4 108.2(6) . . ?
C6 C5 H5 125.9 . . ?
Fe1 C6 H6 128.6 . . ?
C5 C6 Fe1 69.0(4) . . ?
C5 C6 H6 125.9 . . ?
C5 C6 C7 108.2(5) . . ?
C7 C6 Fe1 68.1(4) . . ?
C7 C6 H6 125.9 . . ?
Fe1 C7 H7 126.0 . . ?
C3 C7 Fe1 67.8(4) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 Fe1 70.9(4) . . ?
C6 C7 C3 107.9(6) . . ?
C6 C7 H7 126.0 . . ?
N1 C8 Fe1 121.8(4) . . ?
C9 C8 Fe1 71.4(4) . . ?
C9 C8 N1 126.0(6) . . ?
C9 C8 C12 109.2(6) . . ?
C12 C8 Fe1 72.0(3) . . ?
C12 C8 N1 124.9(6) . . ?
Fe1 C9 H9 127.6 . . ?
C8 C9 Fe1 66.5(3) . . ?
C8 C9 H9 126.5 . . ?
C8 C9 C10 107.0(6) . . ?
C10 C9 Fe1 70.9(4) . . ?
C10 C9 H9 126.5 . . ?
Fe1 C10 H10 127.7 . . ?
C9 C10 Fe1 68.0(4) . . ?
C9 C10 H10 126.1 . . ?
C11 C10 Fe1 69.7(4) . . ?
C11 C10 C9 107.9(6) . . ?
C11 C10 H10 126.1 . . ?
Fe1 C11 H11 127.5 . . ?
C10 C11 Fe1 70.0(4) . . ?
C10 C11 H11 125.2 . . ?
C10 C11 C12 109.6(6) . . ?
C12 C11 Fe1 68.9(4) . . ?
C12 C11 H11 125.2 . . ?
Fe1 C12 H12 128.2 . . ?
C8 C12 Fe1 66.0(3) . . ?
C8 C12 H12 126.8 . . ?
C11 C12 Fe1 70.5(4) . . ?
C11 C12 C8 106.3(6) . . ?
C11 C12 H12 126.8 . . ?
C14 C13 N1 117.6(5) . . ?
C14 C13 C18 122.2(6) . . ?
C18 C13 N1 120.2(6) . . ?
C13 C14 C15 117.2(6) . . ?
C13 C14 C19 122.7(6) . . ?
C15 C14 C19 120.1(6) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.3(6) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 C20 121.8(6) . . ?
C17 C16 C20 120.1(6) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(6) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C21 122.6(6) . . ?
C17 C18 C13 118.4(6) . . ?
C17 C18 C21 119.0(6) . . ?
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 . . ?
C23 C22 C2 122.6(5) . . ?
C23 C22 C27 117.6(6) . . ?
C27 C22 C2 119.7(5) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(6) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.6(6) . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C2 121.6(5) . . ?
C33 C28 C2 120.0(5) . . ?
C33 C28 C29 118.2(6) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(7) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(6) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.9(6) . . ?
C32 C33 H33 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
Fe1 C3 C4 C5 58.3(4) . . . . ?
Fe1 C3 C7 C6 -59.8(4) . . . . ?
Fe1 C4 C5 C6 60.0(4) . . . . ?
Fe1 C5 C6 C7 56.9(4) . . . . ?
Fe1 C6 C7 C3 57.9(4) . . . . ?
Fe1 C8 C9 C10 -59.6(4) . . . . ?
Fe1 C8 C12 C11 59.2(4) . . . . ?
Fe1 C9 C10 C11 -58.5(4) . . . . ?
Fe1 C10 C11 C12 -57.6(4) . . . . ?
Fe1 C11 C12 C8 -56.3(4) . . . . ?
N1 C1 C2 C3 21.3(9) . . . . ?
N1 C1 C2 C22 -102.1(6) . . . . ?
N1 C1 C2 C28 143.2(6) . . . . ?
N1 C8 C9 Fe1 -116.3(6) . . . . ?
N1 C8 C9 C10 -176.0(5) . . . . ?
N1 C8 C12 Fe1 116.7(6) . . . . ?
N1 C8 C12 C11 175.9(5) . . . . ?
N1 C13 C14 C15 177.2(5) . . . . ?
N1 C13 C14 C19 -3.8(9) . . . . ?
N1 C13 C18 C17 -176.6(5) . . . . ?
N1 C13 C18 C21 2.0(9) . . . . ?
C1 N1 C8 Fe1 -17.1(9) . . . . ?
C1 N1 C8 C9 72.2(9) . . . . ?
C1 N1 C8 C12 -106.5(8) . . . . ?
C1 N1 C13 C14 72.9(7) . . . . ?
C1 N1 C13 C18 -107.9(7) . . . . ?
C1 C2 C3 Fe1 -24.4(8) . . . . ?
C1 C2 C3 C4 -114.1(7) . . . . ?
C1 C2 C3 C7 64.0(8) . . . . ?
C1 C2 C22 C23 22.2(8) . . . . ?
C1 C2 C22 C27 -161.7(6) . . . . ?
C1 C2 C28 C29 -147.0(6) . . . . ?
C1 C2 C28 C33 37.8(8) . . . . ?
C2 C3 C4 Fe1 117.5(6) . . . . ?
C2 C3 C4 C5 175.9(6) . . . . ?
C2 C3 C7 Fe1 -117.4(6) . . . . ?
C2 C3 C7 C6 -177.1(6) . . . . ?
C2 C22 C23 C24 174.7(6) . . . . ?
C2 C22 C27 C26 -174.0(6) . . . . ?
C2 C28 C29 C30 -175.9(7) . . . . ?
C2 C28 C33 C32 177.5(6) . . . . ?
C3 C2 C22 C23 -107.3(6) . . . . ?
C3 C2 C22 C27 68.8(7) . . . . ?
C3 C2 C28 C29 -19.0(8) . . . . ?
C3 C2 C28 C33 165.8(6) . . . . ?
C3 C4 C5 Fe1 -57.2(4) . . . . ?
C3 C4 C5 C6 2.8(7) . . . . ?
C4 C3 C7 Fe1 61.0(4) . . . . ?
C4 C3 C7 C6 1.2(7) . . . . ?
C4 C5 C6 Fe1 -58.8(4) . . . . ?
C4 C5 C6 C7 -2.0(7) . . . . ?
C5 C6 C7 Fe1 -57.4(5) . . . . ?
C5 C6 C7 C3 0.4(7) . . . . ?
C7 C3 C4 Fe1 -60.8(4) . . . . ?
C7 C3 C4 C5 -2.5(7) . . . . ?
C8 N1 C1 C2 0.4(10) . . . . ?
C8 N1 C13 C14 -102.6(6) . . . . ?
C8 N1 C13 C18 76.6(7) . . . . ?
C8 C9 C10 Fe1 56.8(4) . . . . ?
C8 C9 C10 C11 -1.7(7) . . . . ?
C9 C8 C12 Fe1 -62.2(4) . . . . ?
C9 C8 C12 C11 -3.0(7) . . . . ?
C9 C10 C11 Fe1 57.4(4) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 Fe1 58.3(5) . . . . ?
C10 C11 C12 C8 1.9(7) . . . . ?
C12 C8 C9 Fe1 62.5(4) . . . . ?
C12 C8 C9 C10 2.9(7) . . . . ?
C13 N1 C1 C2 -173.8(5) . . . . ?
C13 N1 C8 Fe1 157.4(4) . . . . ?
C13 N1 C8 C9 -113.3(7) . . . . ?
C13 N1 C8 C12 68.0(7) . . . . ?
C13 C14 C15 C16 -0.3(10) . . . . ?
C14 C13 C18 C17 2.5(9) . . . . ?
C14 C13 C18 C21 -178.8(6) . . . . ?
C14 C15 C16 C17 1.8(10) . . . . ?
C14 C15 C16 C20 -176.3(6) . . . . ?
C15 C16 C17 C18 -1.2(10) . . . . ?
C16 C17 C18 C13 -0.9(9) . . . . ?
C16 C17 C18 C21 -179.6(6) . . . . ?
C18 C13 C14 C15 -1.9(10) . . . . ?
C18 C13 C14 C19 177.1(6) . . . . ?
C19 C14 C15 C16 -179.3(6) . . . . ?
C20 C16 C17 C18 176.9(6) . . . . ?
C22 C2 C3 Fe1 98.4(5) . . . . ?
C22 C2 C3 C4 8.7(8) . . . . ?
C22 C2 C3 C7 -173.3(6) . . . . ?
C22 C2 C28 C29 99.1(7) . . . . ?
C22 C2 C28 C33 -76.0(7) . . . . ?
C22 C23 C24 C25 -1.2(10) . . . . ?
C23 C22 C27 C26 2.3(9) . . . . ?
C23 C24 C25 C26 3.2(10) . . . . ?
C24 C25 C26 C27 -2.3(10) . . . . ?
C25 C26 C27 C22 -0.4(10) . . . . ?
C27 C22 C23 C24 -1.4(9) . . . . ?
C28 C2 C3 Fe1 -143.5(5) . . . . ?
C28 C2 C3 C4 126.8(7) . . . . ?
C28 C2 C3 C7 -55.2(8) . . . . ?
C28 C2 C22 C23 133.9(6) . . . . ?
C28 C2 C22 C27 -50.0(7) . . . . ?
C28 C29 C30 C31 -1.2(12) . . . . ?
C29 C28 C33 C32 2.2(11) . . . . ?
C29 C30 C31 C32 1.7(12) . . . . ?
C30 C31 C32 C33 -0.2(12) . . . . ?
C31 C32 C33 C28 -1.8(11) . . . . ?
C33 C28 C29 C30 -0.7(11) . . . . ?

_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_i3184
_database_code_depnum_ccdc_archive 'CCDC 2183332'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 Fe N Se'
_chemical_formula_sum            'C33 H29 Fe N Se'
_chemical_formula_weight         574.38
_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'
Se Se -0.0929 2.2259 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   14.8451(9)
_cell_length_b                   13.9999(11)
_cell_length_c                   12.1839(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2532.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      1.37
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_T_max  0.9031
_exptl_absorpt_correction_T_min  0.7482
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 1 0.0360
-2 -1 -1 0.0490
0 5 -3 0.0540
0 -5 3 0.0520
-5 3 4 0.0260
5 -3 -4 0.0330
-4 0 -3 0.0520
-7 2 1 0.0330

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7462
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.780
_diffrn_reflns_theta_min         1.999
_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 0.985
_diffrn_measurement_details      
;
 88 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_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.843
_reflns_Friedel_fraction_max     0.824
_reflns_number_gt                3605
_reflns_number_total             4414
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 1306 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.045
_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)+(0.0522P)²+9.3975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1333
_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:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C17(H17), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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
Se1 Se 0.74676(6) 0.68199(6) 0.53640(9) 0.0363(2) Uani 1 1 d . . . . .
Fe1 Fe 0.83869(9) 0.33011(9) 0.63084(11) 0.0345(3) Uani 1 1 d . . . . .
N1 N 0.8591(5) 0.5410(5) 0.6068(6) 0.0310(18) Uani 1 1 d . . . . .
C1 C 0.7792(6) 0.5592(7) 0.5546(7) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.7216(6) 0.4766(7) 0.5037(7) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.7268(6) 0.3824(7) 0.5640(7) 0.034(2) Uani 1 1 d . . . . .
C4 C 0.7462(7) 0.2895(6) 0.5194(8) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.7560 0.2760 0.4440 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7483(7) 0.2218(8) 0.6047(9) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.7608 0.1557 0.5958 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7293(7) 0.2663(8) 0.7035(9) 0.044(3) Uani 1 1 d . . . . .
H6 H 0.7266 0.2367 0.7735 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7148(7) 0.3647(7) 0.6804(8) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.7003 0.4145 0.7365 0.041 Uiso 1 1 calc R U . . .
C8 C 0.9035(6) 0.4497(7) 0.6215(8) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.9399(6) 0.3869(7) 0.5413(9) 0.0348(19) Uani 1 1 d . . . . .
H9 H 0.9422 0.3979 0.4644 0.042 Uiso 1 1 calc R U . . .
C10 C 0.9723(7) 0.3050(7) 0.5968(8) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.9973 0.2499 0.5632 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9608(7) 0.3195(7) 0.7112(8) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.9781 0.2761 0.7673 0.045 Uiso 1 1 calc R U . . .
C12 C 0.9199(7) 0.4085(7) 0.7277(8) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.9057 0.4365 0.7966 0.044 Uiso 1 1 calc R U . . .
C13 C 0.9065(6) 0.6175(6) 0.6644(7) 0.031(2) Uani 1 1 d . . . . .
C14 C 0.8809(6) 0.6398(7) 0.7715(8) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.9311(6) 0.7074(7) 0.8271(8) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.9168 0.7207 0.9015 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0011(6) 0.7562(7) 0.7788(8) 0.035(2) Uani 1 1 d . . . . .
C17 C 1.0243(7) 0.7330(7) 0.6713(8) 0.037(2) Uani 1 1 d . . . . .
H17 H 1.0731 0.7653 0.6372 0.044 Uiso 1 1 calc R U . . .
C18 C 0.9778(6) 0.6641(7) 0.6131(8) 0.033(2) Uani 1 1 d . . . . .
C19 C 0.7996(7) 0.5964(8) 0.8263(8) 0.043(2) Uani 1 1 d . . . . .
H19A H 0.7466 0.6362 0.8117 0.064 Uiso 1 1 calc R U . . .
H19B H 0.8099 0.5927 0.9056 0.064 Uiso 1 1 calc R U . . .
H19C H 0.7894 0.5321 0.7971 0.064 Uiso 1 1 calc R U . . .
C20 C 1.0526(7) 0.8314(7) 0.8402(9) 0.040(2) Uani 1 1 d . . . . .
H20A H 1.0978 0.8009 0.8871 0.060 Uiso 1 1 calc R U . . .
H20B H 1.0109 0.8686 0.8856 0.060 Uiso 1 1 calc R U . . .
H20C H 1.0826 0.8739 0.7878 0.060 Uiso 1 1 calc R U . . .
C21 C 1.0043(7) 0.6427(8) 0.4964(8) 0.041(2) Uani 1 1 d . . . . .
H21A H 1.0119 0.5737 0.4873 0.061 Uiso 1 1 calc R U . . .
H21B H 1.0611 0.6752 0.4794 0.061 Uiso 1 1 calc R U . . .
H21C H 0.9571 0.6654 0.4466 0.061 Uiso 1 1 calc R U . . .
C22 C 0.7533(6) 0.4633(7) 0.3831(8) 0.034(2) Uani 1 1 d . . . . .
C23 C 0.8270(6) 0.5072(7) 0.3359(8) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.8635 0.5482 0.3794 0.044 Uiso 1 1 calc R U . . .
C24 C 0.8492(7) 0.4930(7) 0.2261(8) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.8999 0.5245 0.1950 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7973(7) 0.4331(7) 0.1629(8) 0.039(2) Uani 1 1 d . . . . .
H25 H 0.8125 0.4223 0.0882 0.047 Uiso 1 1 calc R U . . .
C26 C 0.7230(7) 0.3887(7) 0.2084(8) 0.038(2) Uani 1 1 d . . . . .
H26 H 0.6867 0.3479 0.1647 0.045 Uiso 1 1 calc R U . . .
C27 C 0.7017(6) 0.4033(7) 0.3154(8) 0.033(2) Uani 1 1 d . . . . .
H27 H 0.6505 0.3722 0.3453 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6204(6) 0.5104(7) 0.4984(7) 0.033(2) Uani 1 1 d . . . . .
C29 C 0.5893(7) 0.5629(7) 0.4105(8) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.6295 0.5802 0.3532 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4989(7) 0.5910(7) 0.4052(8) 0.039(2) Uani 1 1 d . . . . .
H30 H 0.4778 0.6263 0.3438 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4411(7) 0.5678(8) 0.4877(8) 0.040(2) Uani 1 1 d . . . . .
H31 H 0.3797 0.5865 0.4833 0.049 Uiso 1 1 calc R U . . .
C32 C 0.4707(7) 0.5183(8) 0.5761(8) 0.043(3) Uani 1 1 d . . . . .
H32 H 0.4304 0.5039 0.6344 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5602(7) 0.4883(7) 0.5818(8) 0.038(2) Uani 1 1 d . . . . .
H33 H 0.5802 0.4524 0.6433 0.046 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
Se1 C1 1.798(10) . ?
Fe1 C3 1.990(10) . ?
Fe1 C4 2.013(9) . ?
Fe1 C5 2.049(11) . ?
Fe1 C6 2.053(11) . ?
Fe1 C7 1.996(10) . ?
Fe1 C8 1.934(10) . ?
Fe1 C9 2.020(10) . ?
Fe1 C10 2.056(11) . ?
Fe1 C11 2.066(10) . ?
Fe1 C12 2.013(10) . ?
N1 C1 1.370(11) . ?
N1 C8 1.449(12) . ?
N1 C13 1.461(11) . ?
C1 C2 1.566(13) . ?
C2 C3 1.511(14) . ?
C2 C22 1.555(13) . ?
C2 C28 1.577(12) . ?
C3 C4 1.439(14) . ?
C3 C7 1.451(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.421(14) . ?
C7 H7 1.0000 . ?
C8 C9 1.421(13) . ?
C8 C12 1.438(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.414(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.419(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(12) . ?
C13 C18 1.391(13) . ?
C14 C15 1.382(13) . ?
C14 C19 1.506(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(13) . ?
C16 C17 1.392(13) . ?
C16 C20 1.501(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(14) . ?
C18 C21 1.504(13) . ?
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 C23 1.382(14) . ?
C22 C27 1.403(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.356(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(13) . ?
C28 C33 1.387(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.361(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.354(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(15) . ?
C33 H33 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
C3 Fe1 C4 42.1(4) . . ?
C3 Fe1 C5 70.2(4) . . ?
C3 Fe1 C6 71.1(4) . . ?
C3 Fe1 C7 42.7(3) . . ?
C3 Fe1 C9 104.8(4) . . ?
C3 Fe1 C10 141.8(4) . . ?
C3 Fe1 C11 162.4(4) . . ?
C3 Fe1 C12 122.6(4) . . ?
C4 Fe1 C5 40.5(4) . . ?
C4 Fe1 C6 68.2(4) . . ?
C4 Fe1 C9 104.7(4) . . ?
C4 Fe1 C10 118.3(4) . . ?
C4 Fe1 C11 153.9(4) . . ?
C4 Fe1 C12 163.4(4) . . ?
C5 Fe1 C6 39.4(4) . . ?
C5 Fe1 C10 118.3(4) . . ?
C5 Fe1 C11 126.5(4) . . ?
C6 Fe1 C10 140.8(4) . . ?
C6 Fe1 C11 117.3(4) . . ?
C7 Fe1 C4 69.1(4) . . ?
C7 Fe1 C5 67.8(4) . . ?
C7 Fe1 C6 41.1(4) . . ?
C7 Fe1 C9 138.9(4) . . ?
C7 Fe1 C10 172.5(4) . . ?
C7 Fe1 C11 133.1(4) . . ?
C7 Fe1 C12 104.0(4) . . ?
C8 Fe1 C3 94.1(4) . . ?
C8 Fe1 C4 122.9(4) . . ?
C8 Fe1 C5 163.1(4) . . ?
C8 Fe1 C6 142.7(4) . . ?
C8 Fe1 C7 105.5(4) . . ?
C8 Fe1 C9 42.1(4) . . ?
C8 Fe1 C10 69.9(4) . . ?
C8 Fe1 C11 69.7(4) . . ?
C8 Fe1 C12 42.7(4) . . ?
C9 Fe1 C5 134.0(4) . . ?
C9 Fe1 C6 172.8(4) . . ?
C9 Fe1 C10 40.6(4) . . ?
C9 Fe1 C11 68.4(4) . . ?
C10 Fe1 C11 40.3(4) . . ?
C12 Fe1 C5 152.5(4) . . ?
C12 Fe1 C6 117.3(4) . . ?
C12 Fe1 C9 69.9(4) . . ?
C12 Fe1 C10 68.5(4) . . ?
C12 Fe1 C11 40.1(4) . . ?
C1 N1 C8 128.0(8) . . ?
C1 N1 C13 120.3(8) . . ?
C8 N1 C13 111.6(7) . . ?
N1 C1 Se1 117.8(7) . . ?
N1 C1 C2 121.2(8) . . ?
C2 C1 Se1 120.7(6) . . ?
C1 C2 C28 108.4(7) . . ?
C3 C2 C1 115.1(8) . . ?
C3 C2 C22 109.8(8) . . ?
C3 C2 C28 109.2(8) . . ?
C22 C2 C1 107.4(8) . . ?
C22 C2 C28 106.6(7) . . ?
C2 C3 Fe1 124.2(7) . . ?
C4 C3 Fe1 69.8(5) . . ?
C4 C3 C2 128.0(8) . . ?
C4 C3 C7 103.8(9) . . ?
C7 C3 Fe1 68.9(6) . . ?
C7 C3 C2 128.2(9) . . ?
Fe1 C4 H4 127.1 . . ?
C3 C4 Fe1 68.1(5) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 Fe1 71.2(6) . . ?
C5 C4 C3 109.6(9) . . ?
C5 C4 H4 125.2 . . ?
Fe1 C5 H5 127.6 . . ?
C4 C5 Fe1 68.3(6) . . ?
C4 C5 H5 125.2 . . ?
C6 C5 Fe1 70.4(6) . . ?
C6 C5 C4 109.5(9) . . ?
C6 C5 H5 125.2 . . ?
Fe1 C6 H6 127.7 . . ?
C5 C6 Fe1 70.1(6) . . ?
C5 C6 H6 126.4 . . ?
C5 C6 C7 107.2(9) . . ?
C7 C6 Fe1 67.3(6) . . ?
C7 C6 H6 126.4 . . ?
Fe1 C7 H7 125.0 . . ?
C3 C7 Fe1 68.4(6) . . ?
C3 C7 H7 125.0 . . ?
C6 C7 Fe1 71.6(6) . . ?
C6 C7 C3 109.9(9) . . ?
C6 C7 H7 125.0 . . ?
N1 C8 Fe1 123.0(6) . . ?
C9 C8 Fe1 72.2(6) . . ?
C9 C8 N1 129.4(9) . . ?
C9 C8 C12 107.8(8) . . ?
C12 C8 Fe1 71.6(6) . . ?
C12 C8 N1 122.8(8) . . ?
Fe1 C9 H9 128.5 . . ?
C8 C9 Fe1 65.7(5) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 Fe1 71.1(6) . . ?
C10 C9 C8 107.6(9) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 127.1 . . ?
C9 C10 Fe1 68.3(6) . . ?
C9 C10 H10 125.9 . . ?
C9 C10 C11 108.2(9) . . ?
C11 C10 Fe1 70.2(6) . . ?
C11 C10 H10 125.9 . . ?
Fe1 C11 H11 128.5 . . ?
C10 C11 Fe1 69.5(6) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 Fe1 67.9(6) . . ?
C12 C11 C10 108.7(9) . . ?
C12 C11 H11 125.7 . . ?
Fe1 C12 H12 127.6 . . ?
C8 C12 Fe1 65.7(5) . . ?
C8 C12 H12 126.2 . . ?
C11 C12 Fe1 72.0(6) . . ?
C11 C12 C8 107.5(9) . . ?
C11 C12 H12 126.2 . . ?
C14 C13 N1 118.8(8) . . ?
C18 C13 N1 119.6(8) . . ?
C18 C13 C14 121.5(8) . . ?
C13 C14 C19 122.8(8) . . ?
C15 C14 C13 117.7(9) . . ?
C15 C14 C19 119.4(8) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.5(9) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 118.3(9) . . ?
C15 C16 C20 121.3(9) . . ?
C17 C16 C20 120.4(9) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(9) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C21 122.0(9) . . ?
C17 C18 C13 118.5(9) . . ?
C17 C18 C21 119.5(9) . . ?
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 . . ?
C23 C22 C2 125.4(9) . . ?
C23 C22 C27 117.0(9) . . ?
C27 C22 C2 117.6(8) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(10) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(10) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(9) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(9) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.8(9) . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C2 120.7(8) . . ?
C29 C28 C33 118.2(9) . . ?
C33 C28 C2 121.1(8) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(10) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(10) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(9) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(9) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.7(9) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?

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
Se1 C1 C2 C3 -152.5(7) . . . . ?
Se1 C1 C2 C22 84.9(9) . . . . ?
Se1 C1 C2 C28 -29.8(10) . . . . ?
Fe1 C3 C4 C5 59.2(7) . . . . ?
Fe1 C3 C7 C6 -59.8(7) . . . . ?
Fe1 C4 C5 C6 58.5(8) . . . . ?
Fe1 C5 C6 C7 57.2(7) . . . . ?
Fe1 C6 C7 C3 57.9(7) . . . . ?
Fe1 C8 C9 C10 -58.9(7) . . . . ?
Fe1 C8 C12 C11 60.1(7) . . . . ?
Fe1 C9 C10 C11 -59.1(8) . . . . ?
Fe1 C10 C11 C12 -56.6(7) . . . . ?
Fe1 C11 C12 C8 -56.2(7) . . . . ?
N1 C1 C2 C3 32.6(12) . . . . ?
N1 C1 C2 C22 -90.1(10) . . . . ?
N1 C1 C2 C28 155.2(8) . . . . ?
N1 C8 C9 Fe1 -118.5(10) . . . . ?
N1 C8 C9 C10 -177.4(9) . . . . ?
N1 C8 C12 Fe1 117.9(9) . . . . ?
N1 C8 C12 C11 178.0(8) . . . . ?
N1 C13 C14 C15 175.3(8) . . . . ?
N1 C13 C14 C19 -7.2(14) . . . . ?
N1 C13 C18 C17 -177.0(8) . . . . ?
N1 C13 C18 C21 4.1(14) . . . . ?
C1 N1 C8 Fe1 -29.3(13) . . . . ?
C1 N1 C8 C9 64.3(14) . . . . ?
C1 N1 C8 C12 -117.6(11) . . . . ?
C1 N1 C13 C14 83.5(11) . . . . ?
C1 N1 C13 C18 -98.6(10) . . . . ?
C1 C2 C3 Fe1 -38.7(11) . . . . ?
C1 C2 C3 C4 -128.8(10) . . . . ?
C1 C2 C3 C7 50.1(13) . . . . ?
C1 C2 C22 C23 8.3(13) . . . . ?
C1 C2 C22 C27 -170.1(8) . . . . ?
C1 C2 C28 C29 85.4(10) . . . . ?
C1 C2 C28 C33 -94.5(10) . . . . ?
C2 C3 C4 Fe1 118.2(10) . . . . ?
C2 C3 C4 C5 177.4(9) . . . . ?
C2 C3 C7 Fe1 -117.6(10) . . . . ?
C2 C3 C7 C6 -177.3(9) . . . . ?
C2 C22 C23 C24 -178.3(9) . . . . ?
C2 C22 C27 C26 178.7(9) . . . . ?
C2 C28 C29 C30 178.7(9) . . . . ?
C2 C28 C33 C32 -179.8(9) . . . . ?
C3 C2 C22 C23 -117.5(11) . . . . ?
C3 C2 C22 C27 64.0(11) . . . . ?
C3 C2 C28 C29 -148.4(8) . . . . ?
C3 C2 C28 C33 31.7(12) . . . . ?
C3 C4 C5 Fe1 -57.3(7) . . . . ?
C3 C4 C5 C6 1.1(12) . . . . ?
C4 C3 C7 Fe1 61.6(6) . . . . ?
C4 C3 C7 C6 1.8(11) . . . . ?
C4 C5 C6 Fe1 -57.2(7) . . . . ?
C4 C5 C6 C7 0.0(12) . . . . ?
C5 C6 C7 Fe1 -59.0(8) . . . . ?
C5 C6 C7 C3 -1.1(12) . . . . ?
C7 C3 C4 Fe1 -60.9(6) . . . . ?
C7 C3 C4 C5 -1.8(11) . . . . ?
C8 N1 C1 Se1 -173.4(7) . . . . ?
C8 N1 C1 C2 1.7(13) . . . . ?
C8 N1 C13 C14 -92.0(10) . . . . ?
C8 N1 C13 C18 85.8(10) . . . . ?
C8 C9 C10 Fe1 55.6(6) . . . . ?
C8 C9 C10 C11 -3.4(12) . . . . ?
C9 C8 C12 Fe1 -63.6(6) . . . . ?
C9 C8 C12 C11 -3.5(11) . . . . ?
C9 C10 C11 Fe1 57.9(7) . . . . ?
C9 C10 C11 C12 1.3(12) . . . . ?
C10 C11 C12 Fe1 57.6(8) . . . . ?
C10 C11 C12 C8 1.3(12) . . . . ?
C12 C8 C9 Fe1 63.2(7) . . . . ?
C12 C8 C9 C10 4.2(11) . . . . ?
C13 N1 C1 Se1 11.9(11) . . . . ?
C13 N1 C1 C2 -173.0(8) . . . . ?
C13 N1 C8 Fe1 145.8(7) . . . . ?
C13 N1 C8 C9 -120.6(10) . . . . ?
C13 N1 C8 C12 57.5(11) . . . . ?
C13 C14 C15 C16 3.6(14) . . . . ?
C14 C13 C18 C17 0.8(14) . . . . ?
C14 C13 C18 C21 -178.1(9) . . . . ?
C14 C15 C16 C17 -2.9(14) . . . . ?
C14 C15 C16 C20 178.0(9) . . . . ?
C15 C16 C17 C18 1.0(14) . . . . ?
C16 C17 C18 C13 0.0(14) . . . . ?
C16 C17 C18 C21 179.0(9) . . . . ?
C18 C13 C14 C15 -2.6(14) . . . . ?
C18 C13 C14 C19 175.0(9) . . . . ?
C19 C14 C15 C16 -174.0(9) . . . . ?
C20 C16 C17 C18 -179.9(9) . . . . ?
C22 C2 C3 Fe1 82.6(9) . . . . ?
C22 C2 C3 C4 -7.5(13) . . . . ?
C22 C2 C3 C7 171.4(9) . . . . ?
C22 C2 C28 C29 -29.8(12) . . . . ?
C22 C2 C28 C33 150.3(9) . . . . ?
C22 C23 C24 C25 -0.7(15) . . . . ?
C23 C22 C27 C26 0.1(15) . . . . ?
C23 C24 C25 C26 0.9(15) . . . . ?
C24 C25 C26 C27 -0.7(15) . . . . ?
C25 C26 C27 C22 0.1(15) . . . . ?
C27 C22 C23 C24 0.1(14) . . . . ?
C28 C2 C3 Fe1 -160.9(6) . . . . ?
C28 C2 C3 C4 109.1(11) . . . . ?
C28 C2 C3 C7 -72.0(12) . . . . ?
C28 C2 C22 C23 124.2(10) . . . . ?
C28 C2 C22 C27 -54.2(11) . . . . ?
C28 C29 C30 C31 1.0(15) . . . . ?
C29 C28 C33 C32 0.3(14) . . . . ?
C29 C30 C31 C32 0.7(16) . . . . ?
C30 C31 C32 C33 -1.8(16) . . . . ?
C31 C32 C33 C28 1.3(15) . . . . ?
C33 C28 C29 C30 -1.4(14) . . . . ?

_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_sv1236
_database_code_depnum_ccdc_archive 'CCDC 2183330'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 Au Cl Fe N'
_chemical_formula_sum            'C33 H29 Au Cl Fe N'
_chemical_formula_weight         727.84
_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'
Au Au -2.0133 8.8022 '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                   14.0999(6)
_cell_length_b                   12.5596(4)
_cell_length_c                   14.9583(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.956(3)
_cell_angle_gamma                90
_cell_volume                     2616.66(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    55901
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.65
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.281
_exptl_absorpt_correction_T_max  0.2663
_exptl_absorpt_correction_T_min  0.2501
_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    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -4 -3 0.0960
-4 3 3 0.1080
-5 -1 -8 0.1080
3 0 5 0.1020
4 5 -3 0.1210
-4 -5 3 0.0940

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26745
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.471
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details      
;
 528 frames, detector distance = 40 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'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix'
_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                6923
_reflns_number_total             8262
_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 Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         8262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.019
_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)+(0.0371P)²+0.5810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0615
_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:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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
Au1 Au 0.66290(2) 0.49204(2) 0.38465(2) 0.01349(3) Uani 1 1 d . . . . .
C1 C 0.61982(18) 0.34130(18) 0.36681(17) 0.0132(4) Uani 1 1 d . . . . .
Cl1 Cl 0.70998(5) 0.66481(5) 0.41340(5) 0.02263(14) Uani 1 1 d . . . . .
Fe1 Fe 0.53955(3) 0.08623(3) 0.31228(3) 0.01507(8) Uani 1 1 d . . . . .
N1 N 0.53487(15) 0.32396(16) 0.31719(14) 0.0134(4) Uani 1 1 d . . . . .
C2 C 0.68229(18) 0.24961(19) 0.41552(17) 0.0137(4) Uani 1 1 d . . . . .
C3 C 0.66668(17) 0.1386(2) 0.37302(17) 0.0151(5) Uani 1 1 d . . . . .
C4 C 0.64148(19) 0.0431(2) 0.41759(19) 0.0184(5) Uani 1 1 d . . . . .
H4 H 0.6343 0.0374 0.4795 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6292(2) -0.0411(2) 0.3528(2) 0.0237(6) Uani 1 1 d . . . . .
H5 H 0.6116 -0.1123 0.3641 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6476(2) -0.0008(2) 0.2695(2) 0.0241(6) Uani 1 1 d . . . . .
H6 H 0.6449 -0.0402 0.2150 0.029 Uiso 1 1 calc R U . . .
C7 C 0.67106(18) 0.1094(2) 0.28098(19) 0.0190(5) Uani 1 1 d . . . . .
H7 H 0.6869 0.1557 0.2353 0.023 Uiso 1 1 calc R U . . .
C8 C 0.47993(17) 0.22610(19) 0.30328(17) 0.0146(5) Uani 1 1 d . . . . .
C9 C 0.44009(18) 0.16480(19) 0.36967(18) 0.0169(5) Uani 1 1 d . . . . .
H9 H 0.4425 0.1819 0.4319 0.020 Uiso 1 1 calc R U . . .
C10 C 0.39616(18) 0.0734(2) 0.32414(19) 0.0193(5) Uani 1 1 d . . . . .
H10 H 0.3651 0.0177 0.3514 0.023 Uiso 1 1 calc R U . . .
C11 C 0.40645(19) 0.0791(2) 0.23150(19) 0.0199(5) Uani 1 1 d . . . . .
H11 H 0.3841 0.0278 0.1864 0.024 Uiso 1 1 calc R U . . .
C12 C 0.45608(19) 0.1751(2) 0.21752(18) 0.0183(5) Uani 1 1 d . . . . .
H12 H 0.4706 0.2005 0.1614 0.022 Uiso 1 1 calc R U . . .
C13 C 0.48591(17) 0.41111(19) 0.26285(17) 0.0144(5) Uani 1 1 d . . . . .
C14 C 0.51599(18) 0.4362(2) 0.18048(18) 0.0165(5) Uani 1 1 d . . . . .
C15 C 0.4618(2) 0.5109(2) 0.12584(19) 0.0192(5) Uani 1 1 d . . . . .
H15 H 0.4808 0.5292 0.0696 0.023 Uiso 1 1 calc R U . . .
C16 C 0.38083(19) 0.5599(2) 0.15017(18) 0.0183(5) Uani 1 1 d . . . . .
C17 C 0.35618(18) 0.5353(2) 0.23420(18) 0.0169(5) Uani 1 1 d . . . . .
H17 H 0.3027 0.5700 0.2529 0.020 Uiso 1 1 calc R U . . .
C18 C 0.40768(18) 0.4609(2) 0.29199(17) 0.0150(5) Uani 1 1 d . . . . .
C19 C 0.6038(2) 0.3876(2) 0.15063(19) 0.0232(6) Uani 1 1 d . . . . .
H19A H 0.6579 0.3915 0.2003 0.035 Uiso 1 1 calc R U . . .
H19B H 0.6197 0.4268 0.0983 0.035 Uiso 1 1 calc R U . . .
H19C H 0.5908 0.3130 0.1339 0.035 Uiso 1 1 calc R U . . .
C20 C 0.3210(2) 0.6364(2) 0.08680(19) 0.0216(5) Uani 1 1 d . . . . .
H20A H 0.3633 0.6817 0.0571 0.032 Uiso 1 1 calc R U . . .
H20B H 0.2825 0.6809 0.1213 0.032 Uiso 1 1 calc R U . . .
H20C H 0.2783 0.5961 0.0409 0.032 Uiso 1 1 calc R U . . .
C21 C 0.37924(19) 0.4388(2) 0.38286(18) 0.0189(5) Uani 1 1 d . . . . .
H21A H 0.3678 0.3624 0.3887 0.028 Uiso 1 1 calc R U . . .
H21B H 0.3205 0.4782 0.3885 0.028 Uiso 1 1 calc R U . . .
H21C H 0.4309 0.4615 0.4306 0.028 Uiso 1 1 calc R U . . .
C22 C 0.66079(18) 0.24426(18) 0.51380(17) 0.0138(4) Uani 1 1 d . . . . .
C23 C 0.57711(18) 0.28509(19) 0.53906(17) 0.0147(5) Uani 1 1 d . . . . .
H23 H 0.5332 0.3229 0.4958 0.018 Uiso 1 1 calc R U . . .
C24 C 0.55635(19) 0.2717(2) 0.62637(18) 0.0179(5) Uani 1 1 d . . . . .
H24 H 0.4980 0.2983 0.6419 0.022 Uiso 1 1 calc R U . . .
C25 C 0.62185(19) 0.2191(2) 0.69083(18) 0.0180(5) Uani 1 1 d . . . . .
H25 H 0.6080 0.2087 0.7504 0.022 Uiso 1 1 calc R U . . .
C26 C 0.70720(19) 0.1819(2) 0.66764(18) 0.0179(5) Uani 1 1 d . . . . .
H26 H 0.7529 0.1485 0.7122 0.022 Uiso 1 1 calc R U . . .
C27 C 0.72677(18) 0.19314(19) 0.57991(18) 0.0161(5) Uani 1 1 d . . . . .
H27 H 0.7851 0.1661 0.5646 0.019 Uiso 1 1 calc R U . . .
C28 C 0.78914(17) 0.28259(19) 0.41845(17) 0.0143(5) Uani 1 1 d . . . . .
C29 C 0.84807(18) 0.2387(2) 0.36145(18) 0.0179(5) Uani 1 1 d . . . . .
H29 H 0.8224 0.1876 0.3175 0.021 Uiso 1 1 calc R U . . .
C30 C 0.94444(19) 0.2689(2) 0.3680(2) 0.0218(5) Uani 1 1 d . . . . .
H30 H 0.9832 0.2385 0.3281 0.026 Uiso 1 1 calc R U . . .
C31 C 0.98400(19) 0.3426(2) 0.4319(2) 0.0215(6) Uani 1 1 d . . . . .
H31 H 1.0497 0.3623 0.4367 0.026 Uiso 1 1 calc R U . . .
C32 C 0.92583(19) 0.3870(2) 0.48883(18) 0.0185(5) Uani 1 1 d . . . . .
H32 H 0.9519 0.4379 0.5329 0.022 Uiso 1 1 calc R U . . .
C33 C 0.83040(19) 0.35813(19) 0.48208(17) 0.0165(5) Uani 1 1 d . . . . .
H33 H 0.7918 0.3901 0.5214 0.020 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
Au1 C1 1.994(2) . ?
Au1 Cl1 2.2903(6) . ?
C1 N1 1.325(3) . ?
C1 C2 1.560(3) . ?
Fe1 C3 1.991(2) . ?
Fe1 C4 2.033(3) . ?
Fe1 C5 2.071(3) . ?
Fe1 C6 2.056(3) . ?
Fe1 C7 2.003(3) . ?
Fe1 C8 1.943(2) . ?
Fe1 C9 2.013(3) . ?
Fe1 C10 2.063(3) . ?
Fe1 C11 2.070(3) . ?
Fe1 C12 2.030(3) . ?
N1 C8 1.450(3) . ?
N1 C13 1.470(3) . ?
C2 C3 1.534(3) . ?
C2 C22 1.548(3) . ?
C2 C28 1.557(3) . ?
C3 C4 1.443(4) . ?
C3 C7 1.436(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.427(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.427(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.438(3) . ?
C8 C12 1.426(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.427(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.417(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.426(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(4) . ?
C13 C18 1.396(3) . ?
C14 C15 1.391(4) . ?
C14 C19 1.509(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(4) . ?
C16 C17 1.390(4) . ?
C16 C20 1.511(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(4) . ?
C18 C21 1.502(3) . ?
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 C23 1.392(3) . ?
C22 C27 1.403(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(3) . ?
C28 C33 1.404(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 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
C1 Au1 Cl1 176.67(7) . . ?
N1 C1 Au1 117.45(17) . . ?
N1 C1 C2 122.4(2) . . ?
C2 C1 Au1 120.03(17) . . ?
C3 Fe1 C4 42.00(10) . . ?
C3 Fe1 C5 69.89(10) . . ?
C3 Fe1 C6 70.10(11) . . ?
C3 Fe1 C7 42.13(10) . . ?
C3 Fe1 C9 106.32(10) . . ?
C3 Fe1 C10 144.22(11) . . ?
C3 Fe1 C11 161.94(10) . . ?
C3 Fe1 C12 121.32(10) . . ?
C4 Fe1 C5 40.68(11) . . ?
C4 Fe1 C6 68.34(12) . . ?
C4 Fe1 C10 119.77(11) . . ?
C4 Fe1 C11 155.24(11) . . ?
C6 Fe1 C5 39.83(12) . . ?
C6 Fe1 C10 140.21(11) . . ?
C6 Fe1 C11 116.35(12) . . ?
C7 Fe1 C4 69.60(11) . . ?
C7 Fe1 C5 68.62(11) . . ?
C7 Fe1 C6 41.15(10) . . ?
C7 Fe1 C9 139.48(10) . . ?
C7 Fe1 C10 170.61(11) . . ?
C7 Fe1 C11 131.15(11) . . ?
C7 Fe1 C12 102.36(11) . . ?
C8 Fe1 C3 94.70(10) . . ?
C8 Fe1 C4 122.70(11) . . ?
C8 Fe1 C5 163.08(11) . . ?
C8 Fe1 C6 142.43(11) . . ?
C8 Fe1 C7 105.00(11) . . ?
C8 Fe1 C9 42.59(10) . . ?
C8 Fe1 C10 69.98(10) . . ?
C8 Fe1 C11 69.84(10) . . ?
C8 Fe1 C12 42.00(10) . . ?
C9 Fe1 C4 104.80(11) . . ?
C9 Fe1 C5 133.47(12) . . ?
C9 Fe1 C6 172.88(12) . . ?
C9 Fe1 C10 40.95(10) . . ?
C9 Fe1 C11 69.00(11) . . ?
C9 Fe1 C12 70.21(11) . . ?
C10 Fe1 C5 118.44(11) . . ?
C10 Fe1 C11 40.11(11) . . ?
C11 Fe1 C5 126.48(11) . . ?
C12 Fe1 C4 161.84(10) . . ?
C12 Fe1 C5 152.96(12) . . ?
C12 Fe1 C6 116.90(12) . . ?
C12 Fe1 C10 68.52(11) . . ?
C12 Fe1 C11 40.69(10) . . ?
C1 N1 C8 129.5(2) . . ?
C1 N1 C13 119.5(2) . . ?
C8 N1 C13 110.93(19) . . ?
C3 C2 C1 116.3(2) . . ?
C3 C2 C22 108.51(19) . . ?
C3 C2 C28 109.23(19) . . ?
C22 C2 C1 107.21(19) . . ?
C22 C2 C28 108.5(2) . . ?
C28 C2 C1 106.88(19) . . ?
C2 C3 Fe1 123.39(17) . . ?
C4 C3 Fe1 70.57(15) . . ?
C4 C3 C2 126.4(2) . . ?
C7 C3 Fe1 69.39(14) . . ?
C7 C3 C2 127.2(2) . . ?
C7 C3 C4 106.3(2) . . ?
Fe1 C4 H4 127.3 . . ?
C3 C4 Fe1 67.43(14) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 71.06(17) . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 127.9 . . ?
C4 C5 Fe1 68.26(15) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 Fe1 69.54(16) . . ?
C6 C5 C4 108.3(2) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 127.7 . . ?
C5 C6 Fe1 70.62(16) . . ?
C5 C6 H6 125.8 . . ?
C5 C6 C7 108.3(3) . . ?
C7 C6 Fe1 67.42(14) . . ?
C7 C6 H6 125.8 . . ?
Fe1 C7 H7 126.0 . . ?
C3 C7 Fe1 68.48(14) . . ?
C3 C7 H7 125.7 . . ?
C6 C7 Fe1 71.43(15) . . ?
C6 C7 C3 108.6(2) . . ?
C6 C7 H7 125.7 . . ?
N1 C8 Fe1 122.72(17) . . ?
C9 C8 Fe1 71.30(14) . . ?
C9 C8 N1 127.7(2) . . ?
C12 C8 Fe1 72.27(15) . . ?
C12 C8 N1 123.7(2) . . ?
C12 C8 C9 108.5(2) . . ?
Fe1 C9 H9 127.4 . . ?
C8 C9 Fe1 66.11(14) . . ?
C8 C9 H9 126.6 . . ?
C10 C9 Fe1 71.41(15) . . ?
C10 C9 C8 106.8(2) . . ?
C10 C9 H9 126.6 . . ?
Fe1 C10 H10 128.2 . . ?
C9 C10 Fe1 67.64(14) . . ?
C9 C10 H10 125.6 . . ?
C11 C10 Fe1 70.19(15) . . ?
C11 C10 C9 108.8(2) . . ?
C11 C10 H10 125.6 . . ?
Fe1 C11 H11 127.9 . . ?
C10 C11 Fe1 69.69(15) . . ?
C10 C11 H11 125.9 . . ?
C10 C11 C12 108.3(2) . . ?
C12 C11 Fe1 68.16(15) . . ?
C12 C11 H11 125.9 . . ?
Fe1 C12 H12 128.4 . . ?
C8 C12 Fe1 65.73(14) . . ?
C8 C12 H12 126.3 . . ?
C11 C12 Fe1 71.14(16) . . ?
C11 C12 C8 107.5(2) . . ?
C11 C12 H12 126.3 . . ?
C14 C13 N1 118.3(2) . . ?
C18 C13 N1 119.1(2) . . ?
C18 C13 C14 122.4(2) . . ?
C13 C14 C19 123.0(2) . . ?
C15 C14 C13 117.1(2) . . ?
C15 C14 C19 120.0(2) . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.7(3) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C20 121.1(2) . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 C20 121.0(2) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.0(2) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C17 117.8(2) . . ?
C13 C18 C21 122.4(2) . . ?
C17 C18 C21 119.8(2) . . ?
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 . . ?
C23 C22 C2 122.8(2) . . ?
C23 C22 C27 118.3(2) . . ?
C27 C22 C2 118.9(2) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C2 123.0(2) . . ?
C29 C28 C33 117.3(2) . . ?
C33 C28 C2 119.7(2) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.7(2) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 H33 119.2 . . ?
C32 C33 C28 121.5(2) . . ?
C32 C33 H33 119.2 . . ?

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
Au1 C1 N1 C8 -170.53(19) . . . . ?
Au1 C1 N1 C13 12.6(3) . . . . ?
Au1 C1 C2 C3 -157.68(17) . . . . ?
Au1 C1 C2 C22 80.7(2) . . . . ?
Au1 C1 C2 C28 -35.4(2) . . . . ?
C1 N1 C8 Fe1 -27.3(4) . . . . ?
C1 N1 C8 C9 63.6(4) . . . . ?
C1 N1 C8 C12 -116.9(3) . . . . ?
C1 N1 C13 C14 78.8(3) . . . . ?
C1 N1 C13 C18 -105.3(3) . . . . ?
C1 C2 C3 Fe1 -34.6(3) . . . . ?
C1 C2 C3 C4 -124.1(3) . . . . ?
C1 C2 C3 C7 53.7(3) . . . . ?
C1 C2 C22 C23 21.7(3) . . . . ?
C1 C2 C22 C27 -160.5(2) . . . . ?
C1 C2 C28 C29 -104.1(3) . . . . ?
C1 C2 C28 C33 77.4(3) . . . . ?
Fe1 C3 C4 C5 59.43(18) . . . . ?
Fe1 C3 C7 C6 -60.40(19) . . . . ?
Fe1 C4 C5 C6 58.1(2) . . . . ?
Fe1 C5 C6 C7 56.97(19) . . . . ?
Fe1 C6 C7 C3 58.58(18) . . . . ?
Fe1 C8 C9 C10 -60.16(17) . . . . ?
Fe1 C8 C12 C11 59.10(18) . . . . ?
Fe1 C9 C10 C11 -58.17(19) . . . . ?
Fe1 C10 C11 C12 -57.32(18) . . . . ?
Fe1 C11 C12 C8 -55.75(17) . . . . ?
N1 C1 C2 C3 26.4(3) . . . . ?
N1 C1 C2 C22 -95.2(3) . . . . ?
N1 C1 C2 C28 148.7(2) . . . . ?
N1 C8 C9 Fe1 -117.4(3) . . . . ?
N1 C8 C9 C10 -177.5(2) . . . . ?
N1 C8 C12 Fe1 118.0(2) . . . . ?
N1 C8 C12 C11 177.1(2) . . . . ?
N1 C13 C14 C15 173.2(2) . . . . ?
N1 C13 C14 C19 -7.9(4) . . . . ?
N1 C13 C18 C17 -173.1(2) . . . . ?
N1 C13 C18 C21 8.2(4) . . . . ?
C2 C1 N1 C8 5.5(4) . . . . ?
C2 C1 N1 C13 -171.4(2) . . . . ?
C2 C3 C4 Fe1 117.7(2) . . . . ?
C2 C3 C4 C5 177.1(2) . . . . ?
C2 C3 C7 Fe1 -116.9(2) . . . . ?
C2 C3 C7 C6 -177.3(2) . . . . ?
C2 C22 C23 C24 174.9(2) . . . . ?
C2 C22 C27 C26 -176.5(2) . . . . ?
C2 C28 C29 C30 -178.4(2) . . . . ?
C2 C28 C33 C32 177.9(2) . . . . ?
C3 C2 C22 C23 -104.7(3) . . . . ?
C3 C2 C22 C27 73.2(3) . . . . ?
C3 C2 C28 C29 22.6(3) . . . . ?
C3 C2 C28 C33 -156.0(2) . . . . ?
C3 C4 C5 Fe1 -57.20(18) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C3 C7 Fe1 61.28(17) . . . . ?
C4 C3 C7 C6 0.9(3) . . . . ?
C4 C5 C6 Fe1 -57.30(19) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 Fe1 -58.9(2) . . . . ?
C5 C6 C7 C3 -0.4(3) . . . . ?
C7 C3 C4 Fe1 -60.51(17) . . . . ?
C7 C3 C4 C5 -1.1(3) . . . . ?
C8 N1 C13 C14 -98.6(3) . . . . ?
C8 N1 C13 C18 77.3(3) . . . . ?
C8 C9 C10 Fe1 56.80(17) . . . . ?
C8 C9 C10 C11 -1.4(3) . . . . ?
C9 C8 C12 Fe1 -62.47(17) . . . . ?
C9 C8 C12 C11 -3.4(3) . . . . ?
C9 C10 C11 Fe1 56.63(18) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 Fe1 58.26(19) . . . . ?
C10 C11 C12 C8 2.5(3) . . . . ?
C12 C8 C9 Fe1 63.09(18) . . . . ?
C12 C8 C9 C10 2.9(3) . . . . ?
C13 N1 C8 Fe1 149.82(18) . . . . ?
C13 N1 C8 C9 -119.3(3) . . . . ?
C13 N1 C8 C12 60.2(3) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C13 C18 C17 2.6(4) . . . . ?
C14 C13 C18 C21 -176.1(2) . . . . ?
C14 C15 C16 C17 2.5(4) . . . . ?
C14 C15 C16 C20 -176.8(2) . . . . ?
C15 C16 C17 C18 -2.5(4) . . . . ?
C16 C17 C18 C13 0.1(4) . . . . ?
C16 C17 C18 C21 178.8(2) . . . . ?
C18 C13 C14 C15 -2.6(4) . . . . ?
C18 C13 C14 C19 176.4(2) . . . . ?
C19 C14 C15 C16 -179.0(2) . . . . ?
C20 C16 C17 C18 176.8(2) . . . . ?
C22 C2 C3 Fe1 86.3(2) . . . . ?
C22 C2 C3 C4 -3.2(3) . . . . ?
C22 C2 C3 C7 174.7(2) . . . . ?
C22 C2 C28 C29 140.6(2) . . . . ?
C22 C2 C28 C33 -37.9(3) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
C23 C22 C27 C26 1.4(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C27 -2.4(4) . . . . ?
C25 C26 C27 C22 1.2(4) . . . . ?
C27 C22 C23 C24 -3.0(4) . . . . ?
C28 C2 C3 Fe1 -155.65(17) . . . . ?
C28 C2 C3 C4 114.9(3) . . . . ?
C28 C2 C3 C7 -67.3(3) . . . . ?
C28 C2 C22 C23 136.7(2) . . . . ?
C28 C2 C22 C27 -45.4(3) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C28 C33 C32 -0.8(4) . . . . ?
C29 C30 C31 C32 -0.8(4) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 C28 0.6(4) . . . . ?
C33 C28 C29 C30 0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   8.0
_STOE_evaluation_integration_B   -2.0
_STOE_evaluation_integration_EMS 0.030
_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 87.2
_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 65.0
_STOE_evaluation_LANA_max_2theta_desired 65.0
_STOE_evaluation_LANA_mean_redundancy 4.0
_STOE_evaluation_LANA_number_refls_after_OR 33305
_STOE_evaluation_LANA_number_refls_outliers 0
_STOE_evaluation_LANA_number_refls_total 33305
_STOE_evaluation_LANA_number_refls_unique 8264
_STOE_evaluation_LANA_number_refls_written 26751
_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           7.8   14.6   21.4   28.2   35.0   41.8   48.6   55.4   62.2
#----------------------------------------------------------------------------
<Resolution>    0.00   0.51   0.00   0.00   0.44   0.00   0.41   0.47   0.46
N(total)         408   1517   2542   3051   5562   6642   6161   5857   1565
<Redundancy>     5.8    5.8    4.9    3.3    4.1    3.7    2.8    2.2    1.3
Complet. [%%]       -      -      -      -      -      -      -      -      -
<I/sigma>    39739.136884.528314.418415.616673.913580.6 6336.5 4208.2  853.7
R(int)         0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1236
_STOE_measurement_max_exposure_per_frame '20.0 s'
_STOE_measurement_mean_exposure_per_frame '20.0 s'
_STOE_measurement_min_exposure_per_frame '20.0 s'
_STOE_measurement_total_exposure_time '2.9 h'
_STOE_measurement_total_frame_number 528
_STOE_measurement_total_run_number 11
_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_i3310
_database_code_depnum_ccdc_archive 'CCDC 2183336'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H29 Cl Fe N O Rh'
_chemical_formula_sum            'C68 H58 Cl2 Fe2 N2 O2 Rh2'
_chemical_formula_weight         1323.58
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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                   8.9516(6)
_cell_length_b                   12.6216(9)
_cell_length_c                   12.8792(10)
_cell_angle_alpha                104.324(6)
_cell_angle_beta                 96.718(6)
_cell_angle_gamma                105.380(5)
_cell_volume                     1333.19(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9139
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      1.66
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.9137
_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    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 1 -3 0.0220
-7 -1 3 0.0300
1 -6 -5 0.0360
-1 4 4 0.0360
1 -4 4 0.0120
-1 4 -4 0.0060

_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9326
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.831
_diffrn_reflns_theta_min         1.664
_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 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
 203 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                3662
_reflns_number_total             5034
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.027
_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)+(0.0418P)²+5.5140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1208
_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:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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
Rh1 Rh 0.10912(5) 0.61695(4) 0.62096(4) 0.02450(14) Uani 1 1 d . . . . .
Fe1 Fe 0.70844(9) 0.89623(7) 0.75228(7) 0.0274(2) Uani 1 1 d . . . . .
Cl1 Cl -0.16587(16) 0.51130(12) 0.53594(12) 0.0302(3) Uani 1 1 d . . . . .
O1 O 0.0009(5) 0.6792(4) 0.8284(4) 0.0459(12) Uani 1 1 d . . . . .
N1 N 0.4128(5) 0.7297(4) 0.7714(4) 0.0237(10) Uani 1 1 d . . . . .
C1 C 0.3200(7) 0.7264(5) 0.6810(4) 0.0244(12) Uani 1 1 d . . . . .
C2 C 0.3682(6) 0.8214(4) 0.6198(4) 0.0216(11) Uani 1 1 d . . . . .
C3 C 0.5440(7) 0.8672(5) 0.6231(5) 0.0281(13) Uani 1 1 d . . . . .
C4 C 0.6386(7) 0.9859(5) 0.6569(5) 0.0324(14) Uani 1 1 d . . . . .
H4 H 0.6006 1.0482 0.6773 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7984(8) 0.9931(6) 0.6542(5) 0.0412(16) Uani 1 1 d . . . . .
H5 H 0.8830 1.0602 0.6736 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8062(8) 0.8813(7) 0.6173(5) 0.0446(18) Uani 1 1 d . . . . .
H6 H 0.8979 0.8617 0.6081 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6528(7) 0.8024(6) 0.5960(5) 0.0327(14) Uani 1 1 d . . . . .
H7 H 0.6265 0.7229 0.5694 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5660(7) 0.8095(5) 0.8259(5) 0.0269(12) Uani 1 1 d . . . . .
C9 C 0.6073(7) 0.9297(5) 0.8832(5) 0.0297(13) Uani 1 1 d . . . . .
H9 H 0.5379 0.9726 0.8956 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7735(7) 0.9704(5) 0.9171(5) 0.0334(14) Uani 1 1 d . . . . .
H10 H 0.8330 1.0460 0.9536 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8345(7) 0.8769(5) 0.8864(5) 0.0345(14) Uani 1 1 d . . . . .
H11 H 0.9404 0.8807 0.8997 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7064(7) 0.7765(5) 0.8319(5) 0.0294(13) Uani 1 1 d . . . . .
H12 H 0.7129 0.7027 0.8050 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0471(7) 0.6589(5) 0.7469(5) 0.0353(14) Uani 1 1 d . . . . .
C14 C 0.3723(6) 0.6367(5) 0.8217(4) 0.0240(12) Uani 1 1 d . . . . .
C15 C 0.3908(6) 0.5295(5) 0.7718(4) 0.0253(12) Uani 1 1 d . . . . .
C16 C 0.3561(7) 0.4456(5) 0.8256(5) 0.0282(13) Uani 1 1 d . . . . .
H16 H 0.3681 0.3745 0.7939 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3051(7) 0.4623(5) 0.9229(5) 0.0307(13) Uani 1 1 d . . . . .
C18 C 0.2943(7) 0.5700(5) 0.9715(5) 0.0298(13) Uani 1 1 d . . . . .
H18 H 0.2611 0.5830 1.0380 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3312(7) 0.6599(5) 0.9249(5) 0.0277(13) Uani 1 1 d . . . . .
C20 C 0.4522(7) 0.5046(5) 0.6678(5) 0.0309(13) Uani 1 1 d . . . . .
H20A H 0.4545 0.5653 0.6349 0.046 Uiso 1 1 calc R U . . .
H20B H 0.3843 0.4332 0.6184 0.046 Uiso 1 1 calc R U . . .
H20C H 0.5570 0.4994 0.6836 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2669(8) 0.3702(5) 0.9789(5) 0.0393(15) Uani 1 1 d . . . . .
H21A H 0.1569 0.3271 0.9555 0.059 Uiso 1 1 calc R U . . .
H21B H 0.2898 0.4047 1.0566 0.059 Uiso 1 1 calc R U . . .
H21C H 0.3295 0.3198 0.9604 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3290(8) 0.7764(5) 0.9882(5) 0.0355(14) Uani 1 1 d . . . . .
H22A H 0.4322 0.8197 1.0313 0.053 Uiso 1 1 calc R U . . .
H22B H 0.2540 0.7680 1.0355 0.053 Uiso 1 1 calc R U . . .
H22C H 0.2993 0.8161 0.9385 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3079(6) 0.9240(5) 0.6705(4) 0.0248(12) Uani 1 1 d . . . . .
C24 C 0.2575(7) 0.9416(5) 0.7676(5) 0.0275(13) Uani 1 1 d . . . . .
H24 H 0.2568 0.8896 0.8077 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2068(7) 1.0372(5) 0.8076(5) 0.0308(13) Uani 1 1 d . . . . .
H25 H 0.1737 1.0482 0.8741 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2057(7) 1.1145(5) 0.7497(5) 0.0287(13) Uani 1 1 d . . . . .
H26 H 0.1718 1.1778 0.7762 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2554(7) 1.0969(5) 0.6522(5) 0.0306(13) Uani 1 1 d . . . . .
H27 H 0.2551 1.1490 0.6123 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3062(7) 1.0031(5) 0.6117(5) 0.0289(13) Uani 1 1 d . . . . .
H28 H 0.3394 0.9927 0.5452 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2784(7) 0.7691(5) 0.4995(5) 0.0250(12) Uani 1 1 d . . . . .
C30 C 0.1171(7) 0.7533(5) 0.4750(5) 0.0285(13) Uani 1 1 d . . . . .
H30 H 0.0656 0.7775 0.5307 0.034 Uiso 1 1 calc R U . . .
C31 C 0.0319(7) 0.7023(5) 0.3695(5) 0.0334(14) Uani 1 1 d . . . . .
H31 H -0.0765 0.6901 0.3558 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1051(8) 0.6695(6) 0.2849(5) 0.0387(15) Uani 1 1 d . . . . .
H32 H 0.0470 0.6337 0.2142 0.046 Uiso 1 1 calc R U . . .
C33 C 0.2665(7) 0.6902(5) 0.3063(5) 0.0341(14) Uani 1 1 d . . . . .
H33 H 0.3185 0.6717 0.2492 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3512(7) 0.7384(5) 0.4123(5) 0.0290(13) Uani 1 1 d . . . . .
H34 H 0.4597 0.7505 0.4255 0.035 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
Rh1 Cl1 2.4377(15) . ?
Rh1 Cl1 2.4535(14) 2_566 ?
Rh1 C1 1.953(6) . ?
Rh1 C13 1.778(7) . ?
Fe1 C3 1.977(6) . ?
Fe1 C4 2.016(6) . ?
Fe1 C5 2.054(7) . ?
Fe1 C6 2.026(6) . ?
Fe1 C7 1.993(6) . ?
Fe1 C8 1.944(6) . ?
Fe1 C9 2.012(6) . ?
Fe1 C10 2.040(6) . ?
Fe1 C11 2.053(6) . ?
Fe1 C12 2.022(6) . ?
Cl1 Rh1 2.4534(14) 2_566 ?
O1 C13 1.167(7) . ?
N1 C1 1.333(7) . ?
N1 C8 1.442(7) . ?
N1 C14 1.461(7) . ?
C1 C2 1.587(8) . ?
C2 C3 1.517(8) . ?
C2 C23 1.559(7) . ?
C2 C29 1.550(7) . ?
C3 C4 1.438(9) . ?
C3 C7 1.449(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.415(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.438(8) . ?
C8 C12 1.424(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.414(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.417(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.419(8) . ?
C12 H12 0.9300 . ?
C14 C15 1.409(8) . ?
C14 C19 1.402(8) . ?
C15 C16 1.391(8) . ?
C15 C20 1.501(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(8) . ?
C17 C18 1.383(8) . ?
C17 C21 1.500(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(8) . ?
C19 C22 1.501(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.366(8) . ?
C23 C28 1.396(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(8) . ?
C29 C34 1.388(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(8) . ?
C34 H34 0.9300 . ?

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
Cl1 Rh1 Cl1 84.03(5) . 2_566 ?
C1 Rh1 Cl1 99.79(16) . 2_566 ?
C1 Rh1 Cl1 168.86(16) . . ?
C13 Rh1 Cl1 157.8(2) . 2_566 ?
C13 Rh1 Cl1 88.6(2) . . ?
C13 Rh1 C1 91.4(3) . . ?
C3 Fe1 C4 42.2(2) . . ?
C3 Fe1 C5 70.5(3) . . ?
C3 Fe1 C6 70.7(2) . . ?
C3 Fe1 C7 42.8(2) . . ?
C3 Fe1 C9 106.2(2) . . ?
C3 Fe1 C10 143.8(2) . . ?
C3 Fe1 C11 161.9(3) . . ?
C3 Fe1 C12 121.2(3) . . ?
C4 Fe1 C5 40.6(2) . . ?
C4 Fe1 C6 68.3(3) . . ?
C4 Fe1 C10 119.2(3) . . ?
C4 Fe1 C11 155.0(3) . . ?
C4 Fe1 C12 162.0(2) . . ?
C6 Fe1 C5 40.0(3) . . ?
C6 Fe1 C10 139.5(3) . . ?
C6 Fe1 C11 116.1(3) . . ?
C7 Fe1 C4 69.9(3) . . ?
C7 Fe1 C5 69.1(3) . . ?
C7 Fe1 C6 41.2(3) . . ?
C7 Fe1 C9 140.2(2) . . ?
C7 Fe1 C10 170.9(3) . . ?
C7 Fe1 C11 130.8(2) . . ?
C7 Fe1 C12 102.4(3) . . ?
C8 Fe1 C3 94.5(2) . . ?
C8 Fe1 C4 122.7(2) . . ?
C8 Fe1 C5 163.2(3) . . ?
C8 Fe1 C6 143.1(3) . . ?
C8 Fe1 C7 105.5(3) . . ?
C8 Fe1 C9 42.6(2) . . ?
C8 Fe1 C10 70.3(2) . . ?
C8 Fe1 C11 69.9(2) . . ?
C8 Fe1 C12 42.0(2) . . ?
C9 Fe1 C4 104.8(2) . . ?
C9 Fe1 C5 132.8(3) . . ?
C9 Fe1 C6 172.6(3) . . ?
C9 Fe1 C10 40.8(2) . . ?
C9 Fe1 C11 68.9(2) . . ?
C9 Fe1 C12 70.2(2) . . ?
C10 Fe1 C5 117.3(3) . . ?
C10 Fe1 C11 40.5(2) . . ?
C11 Fe1 C5 126.0(3) . . ?
C12 Fe1 C5 153.3(3) . . ?
C12 Fe1 C6 117.2(3) . . ?
C12 Fe1 C10 69.0(3) . . ?
C12 Fe1 C11 40.8(2) . . ?
Rh1 Cl1 Rh1 95.97(5) . 2_566 ?
C1 N1 C8 129.0(5) . . ?
C1 N1 C14 120.3(5) . . ?
C8 N1 C14 110.3(4) . . ?
N1 C1 Rh1 124.2(4) . . ?
N1 C1 C2 121.2(5) . . ?
C2 C1 Rh1 114.4(4) . . ?
C3 C2 C1 115.0(4) . . ?
C3 C2 C23 108.6(4) . . ?
C3 C2 C29 109.8(5) . . ?
C23 C2 C1 109.0(4) . . ?
C29 C2 C1 107.7(4) . . ?
C29 C2 C23 106.4(4) . . ?
C2 C3 Fe1 123.7(4) . . ?
C4 C3 Fe1 70.3(3) . . ?
C4 C3 C2 126.6(5) . . ?
C4 C3 C7 105.4(5) . . ?
C7 C3 Fe1 69.2(3) . . ?
C7 C3 C2 128.0(5) . . ?
Fe1 C4 H4 127.8 . . ?
C3 C4 Fe1 67.5(3) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 Fe1 71.1(4) . . ?
C5 C4 C3 109.5(6) . . ?
C5 C4 H4 125.3 . . ?
Fe1 C5 H5 128.2 . . ?
C4 C5 Fe1 68.2(4) . . ?
C4 C5 H5 126.2 . . ?
C6 C5 Fe1 68.9(4) . . ?
C6 C5 C4 107.7(6) . . ?
C6 C5 H5 126.2 . . ?
Fe1 C6 H6 127.1 . . ?
C5 C6 Fe1 71.0(4) . . ?
C5 C6 H6 125.3 . . ?
C5 C6 C7 109.4(6) . . ?
C7 C6 Fe1 68.1(4) . . ?
C7 C6 H6 125.3 . . ?
Fe1 C7 H7 126.9 . . ?
C3 C7 Fe1 68.0(3) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 Fe1 70.6(4) . . ?
C6 C7 C3 108.0(6) . . ?
C6 C7 H7 126.0 . . ?
N1 C8 Fe1 123.3(4) . . ?
C9 C8 Fe1 71.2(3) . . ?
C9 C8 N1 129.0(5) . . ?
C12 C8 Fe1 71.9(3) . . ?
C12 C8 N1 122.8(5) . . ?
C12 C8 C9 108.2(5) . . ?
Fe1 C9 H9 128.2 . . ?
C8 C9 Fe1 66.2(3) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 Fe1 70.6(4) . . ?
C10 C9 C8 107.1(5) . . ?
C10 C9 H9 126.5 . . ?
Fe1 C10 H10 127.2 . . ?
C9 C10 Fe1 68.5(3) . . ?
C9 C10 H10 125.6 . . ?
C9 C10 C11 108.7(5) . . ?
C11 C10 Fe1 70.2(3) . . ?
C11 C10 H10 125.6 . . ?
Fe1 C11 H11 128.0 . . ?
C10 C11 Fe1 69.3(4) . . ?
C10 C11 H11 125.8 . . ?
C10 C11 C12 108.4(5) . . ?
C12 C11 Fe1 68.5(3) . . ?
C12 C11 H11 125.8 . . ?
Fe1 C12 H12 128.4 . . ?
C8 C12 Fe1 66.0(3) . . ?
C8 C12 H12 126.3 . . ?
C11 C12 Fe1 70.8(4) . . ?
C11 C12 C8 107.5(5) . . ?
C11 C12 H12 126.3 . . ?
O1 C13 Rh1 175.7(6) . . ?
C15 C14 N1 119.9(5) . . ?
C19 C14 N1 118.8(5) . . ?
C19 C14 C15 121.0(5) . . ?
C14 C15 C20 123.1(5) . . ?
C16 C15 C14 117.3(5) . . ?
C16 C15 C20 119.5(5) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 C15 123.5(5) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 117.6(6) . . ?
C16 C17 C21 122.5(5) . . ?
C18 C17 C21 119.9(6) . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C19 122.7(5) . . ?
C19 C18 H18 118.6 . . ?
C14 C19 C22 123.6(5) . . ?
C18 C19 C14 117.7(5) . . ?
C18 C19 C22 118.7(5) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 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 . . ?
C24 C23 C2 124.7(5) . . ?
C24 C23 C28 118.2(5) . . ?
C28 C23 C2 117.1(5) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(6) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.3(5) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C2 119.7(5) . . ?
C34 C29 C2 123.4(5) . . ?
C34 C29 C30 116.9(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(5) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(6) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.9(6) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(6) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.6(5) . . ?
C33 C34 H34 119.2 . . ?

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
Rh1 C1 C2 C3 -151.1(4) . . . . ?
Rh1 C1 C2 C23 86.7(4) . . . . ?
Rh1 C1 C2 C29 -28.4(5) . . . . ?
Fe1 C3 C4 C5 58.8(4) . . . . ?
Fe1 C3 C7 C6 -59.5(4) . . . . ?
Fe1 C4 C5 C6 57.8(5) . . . . ?
Fe1 C5 C6 C7 57.4(4) . . . . ?
Fe1 C6 C7 C3 57.9(4) . . . . ?
Fe1 C8 C9 C10 -59.0(4) . . . . ?
Fe1 C8 C12 C11 58.8(4) . . . . ?
Fe1 C9 C10 C11 -58.9(4) . . . . ?
Fe1 C10 C11 C12 -57.4(4) . . . . ?
Fe1 C11 C12 C8 -55.9(4) . . . . ?
N1 C1 C2 C3 34.5(7) . . . . ?
N1 C1 C2 C23 -87.7(6) . . . . ?
N1 C1 C2 C29 157.2(5) . . . . ?
N1 C8 C9 Fe1 -118.1(6) . . . . ?
N1 C8 C9 C10 -177.1(6) . . . . ?
N1 C8 C12 Fe1 118.5(5) . . . . ?
N1 C8 C12 C11 177.3(5) . . . . ?
N1 C14 C15 C16 177.6(5) . . . . ?
N1 C14 C15 C20 0.5(8) . . . . ?
N1 C14 C19 C18 -179.5(5) . . . . ?
N1 C14 C19 C22 -1.1(8) . . . . ?
C1 N1 C8 Fe1 -24.2(7) . . . . ?
C1 N1 C8 C9 68.0(8) . . . . ?
C1 N1 C8 C12 -113.1(6) . . . . ?
C1 N1 C14 C15 73.1(7) . . . . ?
C1 N1 C14 C19 -113.4(6) . . . . ?
C1 C2 C3 Fe1 -38.5(6) . . . . ?
C1 C2 C3 C4 -128.0(6) . . . . ?
C1 C2 C3 C7 50.3(8) . . . . ?
C1 C2 C23 C24 14.7(7) . . . . ?
C1 C2 C23 C28 -165.5(5) . . . . ?
C1 C2 C29 C30 73.2(6) . . . . ?
C1 C2 C29 C34 -108.1(6) . . . . ?
C2 C3 C4 Fe1 117.9(6) . . . . ?
C2 C3 C4 C5 176.7(5) . . . . ?
C2 C3 C7 Fe1 -117.1(6) . . . . ?
C2 C3 C7 C6 -176.6(5) . . . . ?
C2 C23 C24 C25 179.2(5) . . . . ?
C2 C23 C28 C27 -179.4(5) . . . . ?
C2 C29 C30 C31 -177.1(5) . . . . ?
C2 C29 C34 C33 178.9(5) . . . . ?
C3 C2 C23 C24 -111.2(6) . . . . ?
C3 C2 C23 C28 68.6(6) . . . . ?
C3 C2 C29 C30 -160.9(5) . . . . ?
C3 C2 C29 C34 17.8(7) . . . . ?
C3 C4 C5 Fe1 -56.6(4) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C4 C3 C7 Fe1 61.5(4) . . . . ?
C4 C3 C7 C6 2.0(6) . . . . ?
C4 C5 C6 Fe1 -57.3(4) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C5 C6 C7 Fe1 -59.2(5) . . . . ?
C5 C6 C7 C3 -1.3(7) . . . . ?
C7 C3 C4 Fe1 -60.7(4) . . . . ?
C7 C3 C4 C5 -1.9(7) . . . . ?
C8 N1 C1 Rh1 -176.6(4) . . . . ?
C8 N1 C1 C2 -2.8(8) . . . . ?
C8 N1 C14 C15 -100.6(6) . . . . ?
C8 N1 C14 C19 72.9(6) . . . . ?
C8 C9 C10 Fe1 56.2(4) . . . . ?
C8 C9 C10 C11 -2.6(7) . . . . ?
C9 C8 C12 Fe1 -62.4(4) . . . . ?
C9 C8 C12 C11 -3.5(7) . . . . ?
C9 C10 C11 Fe1 57.8(4) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
C10 C11 C12 Fe1 57.8(4) . . . . ?
C10 C11 C12 C8 1.9(7) . . . . ?
C12 C8 C9 Fe1 62.8(4) . . . . ?
C12 C8 C9 C10 3.8(7) . . . . ?
C14 N1 C1 Rh1 11.0(7) . . . . ?
C14 N1 C1 C2 -175.2(4) . . . . ?
C14 N1 C8 Fe1 148.9(4) . . . . ?
C14 N1 C8 C9 -119.0(6) . . . . ?
C14 N1 C8 C12 59.9(7) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C15 C14 C19 C18 -6.1(8) . . . . ?
C15 C14 C19 C22 172.3(5) . . . . ?
C15 C16 C17 C18 -2.7(9) . . . . ?
C15 C16 C17 C21 179.4(6) . . . . ?
C16 C17 C18 C19 0.7(9) . . . . ?
C17 C18 C19 C14 3.6(9) . . . . ?
C17 C18 C19 C22 -174.9(6) . . . . ?
C19 C14 C15 C16 4.3(8) . . . . ?
C19 C14 C15 C20 -172.9(5) . . . . ?
C20 C15 C16 C17 177.5(5) . . . . ?
C21 C17 C18 C19 178.7(6) . . . . ?
C23 C2 C3 Fe1 83.9(5) . . . . ?
C23 C2 C3 C4 -5.6(8) . . . . ?
C23 C2 C3 C7 172.7(5) . . . . ?
C23 C2 C29 C30 -43.6(7) . . . . ?
C23 C2 C29 C34 135.1(5) . . . . ?
C23 C24 C25 C26 0.5(9) . . . . ?
C24 C23 C28 C27 0.4(9) . . . . ?
C24 C25 C26 C27 -0.2(9) . . . . ?
C25 C26 C27 C28 0.0(9) . . . . ?
C26 C27 C28 C23 -0.1(9) . . . . ?
C28 C23 C24 C25 -0.6(9) . . . . ?
C29 C2 C3 Fe1 -160.1(4) . . . . ?
C29 C2 C3 C4 110.4(6) . . . . ?
C29 C2 C3 C7 -71.3(7) . . . . ?
C29 C2 C23 C24 130.7(6) . . . . ?
C29 C2 C23 C28 -49.6(6) . . . . ?
C29 C30 C31 C32 -2.4(9) . . . . ?
C30 C29 C34 C33 -2.4(8) . . . . ?
C30 C31 C32 C33 -1.3(10) . . . . ?
C31 C32 C33 C34 3.1(10) . . . . ?
C32 C33 C34 C29 -1.2(9) . . . . ?
C34 C29 C30 C31 4.1(8) . . . . ?

_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 98.0
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 51.7
_STOE_evaluation_LANA_max_2theta_desired 51.7
_STOE_evaluation_LANA_mean_redundancy 1.9
_STOE_evaluation_LANA_number_refls_after_OR 9328
_STOE_evaluation_LANA_number_refls_outliers 964
_STOE_evaluation_LANA_number_refls_total 10292
_STOE_evaluation_LANA_number_refls_unique 5036
_STOE_evaluation_LANA_number_refls_written 9328
_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           5.1   10.7   16.3   21.9   27.5   33.1   38.7   44.3   49.9
#----------------------------------------------------------------------------
<Resolution>    6.80   3.66   2.47   1.86   1.48   1.24   1.07   0.94   0.85
N(total)          38    177    393    713   1058   1473   1953   2424   2063
<Redundancy>     1.9    2.1    2.0    1.9    1.9    1.9    1.9    1.8    1.8
Complet. [%%]    94.7   97.5   98.9  100.0   99.8   99.9  100.0   99.8   91.8
<I/sigma>      375.8  127.6   89.2   58.8   35.8   21.0   12.9    6.6    3.5
R(int)         0.066  0.023  0.033  0.027  0.034  0.046  0.067  0.108  0.164
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     i3310
_STOE_measurement_max_exposure_per_frame '660.0 s'
_STOE_measurement_mean_exposure_per_frame '660.0 s'
_STOE_measurement_min_exposure_per_frame '660.0 s'
_STOE_measurement_total_exposure_time '37.2 h'
_STOE_measurement_total_frame_number 203
_STOE_measurement_total_run_number 2
_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_i3249
_database_code_depnum_ccdc_archive 'CCDC 2183333'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 Fe N S'
_chemical_formula_sum            'C33 H29 Fe N S'
_chemical_formula_weight         527.48
_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'
S S 0.1246 0.1234 '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                   12.2260(7)
_cell_length_b                   8.7422(4)
_cell_length_c                   23.4931(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.775(5)
_cell_angle_gamma                90
_cell_volume                     2487.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17720
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      1.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.6745
_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    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 1 2 0.0580
-8 -1 -2 0.0500
3 -7 -1 0.0600
-3 5 1 0.0420
-1 0 9 0.0300
1 0 -9 0.0120

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15068
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.784
_diffrn_reflns_theta_min         1.750
_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 0.991
_diffrn_measurement_details      
;
 207 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                3832
_reflns_number_total             4741
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.049
_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)+(0.0543P)²+1.8613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1009
_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:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C27(H27), C29(H29)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_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 0.46839(3) 0.79851(4) 0.62338(2) 0.01809(11) Uani 1 1 d . . . . .
S1 S 0.34319(5) 0.27583(6) 0.69050(3) 0.02150(15) Uani 1 1 d . . . . .
N1 N 0.33096(14) 0.5116(2) 0.62166(8) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.38803(18) 0.4413(3) 0.66815(10) 0.0174(5) Uani 1 1 d . . . . .
C2 C 0.50026(18) 0.5046(2) 0.70048(10) 0.0172(5) Uani 1 1 d . . . . .
C3 C 0.52613(18) 0.6757(3) 0.69237(10) 0.0180(5) Uani 1 1 d . . . . .
C4 C 0.61624(19) 0.7326(3) 0.66502(10) 0.0223(5) Uani 1 1 d . . . . .
H4 H 0.6700 0.6714 0.6502 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6121(2) 0.8949(3) 0.66376(11) 0.0255(5) Uani 1 1 d . . . . .
H5 H 0.6620 0.9602 0.6477 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5212(2) 0.9424(3) 0.69048(11) 0.0266(5) Uani 1 1 d . . . . .
H6 H 0.4991 1.0452 0.6955 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4680(2) 0.8088(3) 0.70868(10) 0.0229(5) Uani 1 1 d . . . . .
H7 H 0.4049 0.8078 0.7283 0.027 Uiso 1 1 calc R U . . .
C8 C 0.36049(18) 0.6454(3) 0.59194(10) 0.0186(5) Uani 1 1 d . . . . .
C9 C 0.4441(2) 0.6589(3) 0.55503(10) 0.0229(5) Uani 1 1 d . . . . .
H9 H 0.4911 0.5793 0.5452 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4440(2) 0.8134(3) 0.53565(10) 0.0255(5) Uani 1 1 d . . . . .
H10 H 0.4926 0.8556 0.5115 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3587(2) 0.8933(3) 0.55858(11) 0.0266(5) Uani 1 1 d . . . . .
H11 H 0.3399 0.9979 0.5521 0.032 Uiso 1 1 calc R U . . .
C12 C 0.30618(19) 0.7901(3) 0.59290(10) 0.0231(5) Uani 1 1 d . . . . .
H12 H 0.2457 0.8131 0.6129 0.028 Uiso 1 1 calc R U . . .
C13 C 0.49595(18) 0.4774(2) 0.76577(10) 0.0181(5) Uani 1 1 d . . . . .
C14 C 0.56620(19) 0.3771(3) 0.79911(10) 0.0218(5) Uani 1 1 d . . . . .
H14 H 0.6177 0.3178 0.7817 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5615(2) 0.3631(3) 0.85761(10) 0.0255(5) Uani 1 1 d . . . . .
H15 H 0.6109 0.2954 0.8799 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4864(2) 0.4456(3) 0.88400(11) 0.0259(5) Uani 1 1 d . . . . .
H16 H 0.4850 0.4372 0.9242 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4129(2) 0.5410(3) 0.85085(11) 0.0255(5) Uani 1 1 d . . . . .
H17 H 0.3594 0.5968 0.8681 0.031 Uiso 1 1 calc R U . . .
C18 C 0.41754(19) 0.5550(3) 0.79257(10) 0.0222(5) Uani 1 1 d . . . . .
H18 H 0.3658 0.6194 0.7702 0.027 Uiso 1 1 calc R U . . .
C19 C 0.59540(18) 0.4138(2) 0.67927(9) 0.0173(5) Uani 1 1 d . . . . .
C20 C 0.58126(19) 0.3187(2) 0.63158(10) 0.0193(5) Uani 1 1 d . . . . .
H20 H 0.5092 0.3038 0.6115 0.023 Uiso 1 1 calc R U . . .
C21 C 0.6700(2) 0.2447(3) 0.61256(10) 0.0218(5) Uani 1 1 d . . . . .
H21 H 0.6583 0.1824 0.5792 0.026 Uiso 1 1 calc R U . . .
C22 C 0.77505(19) 0.2609(3) 0.64168(10) 0.0226(5) Uani 1 1 d . . . . .
H22 H 0.8354 0.2071 0.6296 0.027 Uiso 1 1 calc R U . . .
C23 C 0.79101(18) 0.3570(3) 0.68891(10) 0.0217(5) Uani 1 1 d . . . . .
H23 H 0.8631 0.3699 0.7092 0.026 Uiso 1 1 calc R U . . .
C24 C 0.70321(18) 0.4345(3) 0.70698(10) 0.0200(5) Uani 1 1 d . . . . .
H24 H 0.7162 0.5027 0.7386 0.024 Uiso 1 1 calc R U . . .
C25 C 0.22375(18) 0.4505(2) 0.59742(9) 0.0174(5) Uani 1 1 d . . . . .
C26 C 0.13141(18) 0.4826(2) 0.62438(10) 0.0187(5) Uani 1 1 d . . . . .
C27 C 0.02890(19) 0.4316(3) 0.59819(10) 0.0206(5) Uani 1 1 d . . . . .
H27 H -0.0347 0.4538 0.6159 0.025 Uiso 1 1 calc R U . . .
C28 C 0.01653(18) 0.3496(3) 0.54719(10) 0.0200(5) Uani 1 1 d . . . . .
C29 C 0.11065(19) 0.3193(3) 0.52197(10) 0.0204(5) Uani 1 1 d . . . . .
H29 H 0.1036 0.2624 0.4872 0.024 Uiso 1 1 calc R U . . .
C30 C 0.21460(19) 0.3694(3) 0.54579(10) 0.0200(5) Uani 1 1 d . . . . .
C31 C 0.13981(19) 0.5666(3) 0.68066(10) 0.0219(5) Uani 1 1 d . . . . .
H31A H 0.1834 0.5059 0.7106 0.033 Uiso 1 1 calc R U . . .
H31B H 0.0657 0.5831 0.6910 0.033 Uiso 1 1 calc R U . . .
H31C H 0.1758 0.6656 0.6771 0.033 Uiso 1 1 calc R U . . .
C32 C -0.09448(19) 0.2952(3) 0.51889(11) 0.0246(5) Uani 1 1 d . . . . .
H32A H -0.1029 0.1862 0.5270 0.037 Uiso 1 1 calc R U . . .
H32B H -0.1000 0.3108 0.4773 0.037 Uiso 1 1 calc R U . . .
H32C H -0.1528 0.3533 0.5340 0.037 Uiso 1 1 calc R U . . .
C33 C 0.31148(19) 0.3381(3) 0.51421(11) 0.0262(5) Uani 1 1 d . . . . .
H33A H 0.3290 0.4305 0.4936 0.039 Uiso 1 1 calc R U . . .
H33B H 0.2930 0.2547 0.4867 0.039 Uiso 1 1 calc R U . . .
H33C H 0.3755 0.3089 0.5418 0.039 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 C3 1.992(2) . ?
Fe1 C4 2.019(2) . ?
Fe1 C5 2.061(2) . ?
Fe1 C6 2.052(2) . ?
Fe1 C7 2.007(2) . ?
Fe1 C8 1.953(2) . ?
Fe1 C9 2.007(2) . ?
Fe1 C10 2.046(2) . ?
Fe1 C11 2.062(2) . ?
Fe1 C12 2.017(2) . ?
S1 C1 1.657(2) . ?
N1 C1 1.361(3) . ?
N1 C8 1.433(3) . ?
N1 C25 1.458(3) . ?
C1 C2 1.576(3) . ?
C2 C3 1.546(3) . ?
C2 C13 1.560(3) . ?
C2 C19 1.545(3) . ?
C3 C4 1.437(3) . ?
C3 C7 1.442(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.430(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.432(3) . ?
C8 C12 1.430(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.425(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.421(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.420(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 C18 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 C24 1.401(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 C30 1.396(3) . ?
C26 C27 1.393(3) . ?
C26 C31 1.504(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(3) . ?
C28 C29 1.389(3) . ?
C28 C32 1.505(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 C33 1.505(3) . ?
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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C4 41.98(9) . . ?
C3 Fe1 C5 70.10(9) . . ?
C3 Fe1 C6 70.44(9) . . ?
C3 Fe1 C7 42.26(9) . . ?
C3 Fe1 C9 108.73(10) . . ?
C3 Fe1 C10 147.25(10) . . ?
C3 Fe1 C11 160.19(10) . . ?
C3 Fe1 C12 119.50(10) . . ?
C4 Fe1 C5 40.71(9) . . ?
C4 Fe1 C6 68.58(10) . . ?
C4 Fe1 C10 120.34(10) . . ?
C4 Fe1 C11 157.33(10) . . ?
C5 Fe1 C11 127.21(10) . . ?
C6 Fe1 C5 40.15(10) . . ?
C6 Fe1 C11 115.25(10) . . ?
C7 Fe1 C4 69.62(10) . . ?
C7 Fe1 C5 68.84(10) . . ?
C7 Fe1 C6 41.25(10) . . ?
C7 Fe1 C9 143.72(10) . . ?
C7 Fe1 C10 169.52(10) . . ?
C7 Fe1 C11 129.07(10) . . ?
C7 Fe1 C12 102.78(10) . . ?
C8 Fe1 C3 94.88(9) . . ?
C8 Fe1 C4 120.14(9) . . ?
C8 Fe1 C5 160.85(9) . . ?
C8 Fe1 C6 146.83(10) . . ?
C8 Fe1 C7 108.39(10) . . ?
C8 Fe1 C9 42.38(9) . . ?
C8 Fe1 C10 70.34(9) . . ?
C8 Fe1 C11 69.97(9) . . ?
C8 Fe1 C12 42.20(9) . . ?
C9 Fe1 C4 103.89(10) . . ?
C9 Fe1 C5 129.92(10) . . ?
C9 Fe1 C6 170.03(10) . . ?
C9 Fe1 C10 41.15(10) . . ?
C9 Fe1 C11 69.06(10) . . ?
C9 Fe1 C12 70.23(10) . . ?
C10 Fe1 C5 115.90(10) . . ?
C10 Fe1 C6 136.30(10) . . ?
C10 Fe1 C11 40.46(10) . . ?
C12 Fe1 C4 159.13(9) . . ?
C12 Fe1 C5 156.17(10) . . ?
C12 Fe1 C6 119.16(10) . . ?
C12 Fe1 C10 69.04(10) . . ?
C12 Fe1 C11 40.73(10) . . ?
C1 N1 C8 128.61(18) . . ?
C1 N1 C25 118.96(18) . . ?
C8 N1 C25 112.42(17) . . ?
N1 C1 S1 119.52(16) . . ?
N1 C1 C2 123.17(19) . . ?
C2 C1 S1 117.21(16) . . ?
C3 C2 C1 117.35(18) . . ?
C3 C2 C13 107.66(18) . . ?
C13 C2 C1 106.11(17) . . ?
C19 C2 C1 107.98(17) . . ?
C19 C2 C3 106.35(18) . . ?
C19 C2 C13 111.46(17) . . ?
C2 C3 Fe1 124.46(15) . . ?
C4 C3 Fe1 70.03(13) . . ?
C4 C3 C2 124.9(2) . . ?
C4 C3 C7 105.9(2) . . ?
C7 C3 Fe1 69.41(13) . . ?
C7 C3 C2 129.2(2) . . ?
Fe1 C4 H4 126.9 . . ?
C3 C4 Fe1 68.00(13) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 Fe1 71.21(13) . . ?
C5 C4 C3 109.2(2) . . ?
C5 C4 H4 125.4 . . ?
Fe1 C5 H5 128.0 . . ?
C4 C5 Fe1 68.08(13) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 Fe1 69.58(13) . . ?
C6 C5 C4 108.2(2) . . ?
C6 C5 H5 125.9 . . ?
Fe1 C6 H6 127.6 . . ?
C5 C6 Fe1 70.28(14) . . ?
C5 C6 H6 126.0 . . ?
C5 C6 C7 108.0(2) . . ?
C7 C6 Fe1 67.69(13) . . ?
C7 C6 H6 126.0 . . ?
Fe1 C7 H7 126.5 . . ?
C3 C7 Fe1 68.33(13) . . ?
C3 C7 H7 125.7 . . ?
C6 C7 Fe1 71.06(14) . . ?
C6 C7 C3 108.6(2) . . ?
C6 C7 H7 125.7 . . ?
N1 C8 Fe1 125.24(15) . . ?
C9 C8 Fe1 70.82(13) . . ?
C9 C8 N1 127.6(2) . . ?
C12 C8 Fe1 71.28(13) . . ?
C12 C8 N1 124.5(2) . . ?
C12 C8 C9 107.9(2) . . ?
Fe1 C9 H9 127.6 . . ?
C8 C9 Fe1 66.80(13) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 Fe1 70.91(14) . . ?
C10 C9 C8 107.6(2) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 127.4 . . ?
C9 C10 Fe1 67.94(14) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 Fe1 70.36(14) . . ?
C11 C10 C9 108.3(2) . . ?
C11 C10 H10 125.8 . . ?
Fe1 C11 H11 128.6 . . ?
C10 C11 Fe1 69.18(14) . . ?
C10 C11 H11 125.8 . . ?
C12 C11 Fe1 67.93(13) . . ?
C12 C11 C10 108.3(2) . . ?
C12 C11 H11 125.8 . . ?
Fe1 C12 H12 127.6 . . ?
C8 C12 Fe1 66.52(13) . . ?
C8 C12 H12 126.1 . . ?
C11 C12 Fe1 71.34(14) . . ?
C11 C12 C8 107.9(2) . . ?
C11 C12 H12 126.1 . . ?
C14 C13 C2 123.3(2) . . ?
C14 C13 C18 117.6(2) . . ?
C18 C13 C2 119.2(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(2) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.8(2) . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C2 123.46(19) . . ?
C20 C19 C24 117.4(2) . . ?
C24 C19 C2 119.1(2) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.8(2) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 N1 119.24(19) . . ?
C26 C25 C30 121.5(2) . . ?
C30 C25 N1 119.2(2) . . ?
C25 C26 C31 122.3(2) . . ?
C27 C26 C25 118.0(2) . . ?
C27 C26 C31 119.7(2) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.3(2) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 117.8(2) . . ?
C27 C28 C32 122.1(2) . . ?
C29 C28 C32 120.1(2) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.3(2) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C33 123.0(2) . . ?
C29 C30 C25 118.1(2) . . ?
C29 C30 C33 118.9(2) . . ?
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 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C3 C4 C5 59.46(16) . . . . ?
Fe1 C3 C7 C6 -59.83(17) . . . . ?
Fe1 C4 C5 C6 58.10(17) . . . . ?
Fe1 C5 C6 C7 57.25(16) . . . . ?
Fe1 C6 C7 C3 58.15(16) . . . . ?
Fe1 C8 C9 C10 -59.41(16) . . . . ?
Fe1 C8 C12 C11 59.57(17) . . . . ?
Fe1 C9 C10 C11 -58.93(17) . . . . ?
Fe1 C10 C11 C12 -56.69(17) . . . . ?
Fe1 C11 C12 C8 -56.59(16) . . . . ?
S1 C1 C2 C3 -163.01(16) . . . . ?
S1 C1 C2 C13 -42.7(2) . . . . ?
S1 C1 C2 C19 76.9(2) . . . . ?
N1 C1 C2 C3 20.6(3) . . . . ?
N1 C1 C2 C13 140.9(2) . . . . ?
N1 C1 C2 C19 -99.4(2) . . . . ?
N1 C8 C9 Fe1 -120.2(2) . . . . ?
N1 C8 C9 C10 -179.6(2) . . . . ?
N1 C8 C12 Fe1 120.4(2) . . . . ?
N1 C8 C12 C11 180.0(2) . . . . ?
N1 C25 C26 C27 175.71(19) . . . . ?
N1 C25 C26 C31 -5.6(3) . . . . ?
N1 C25 C30 C29 -176.60(19) . . . . ?
N1 C25 C30 C33 1.5(3) . . . . ?
C1 N1 C8 Fe1 -19.7(3) . . . . ?
C1 N1 C8 C9 72.4(3) . . . . ?
C1 N1 C8 C12 -110.2(3) . . . . ?
C1 N1 C25 C26 78.6(3) . . . . ?
C1 N1 C25 C30 -105.5(2) . . . . ?
C1 C2 C3 Fe1 -27.0(3) . . . . ?
C1 C2 C3 C4 -115.5(2) . . . . ?
C1 C2 C3 C7 63.5(3) . . . . ?
C1 C2 C13 C14 114.2(2) . . . . ?
C1 C2 C13 C18 -65.1(2) . . . . ?
C1 C2 C19 C20 12.4(3) . . . . ?
C1 C2 C19 C24 -171.70(19) . . . . ?
C2 C3 C4 Fe1 118.7(2) . . . . ?
C2 C3 C4 C5 178.2(2) . . . . ?
C2 C3 C7 Fe1 -118.3(2) . . . . ?
C2 C3 C7 C6 -178.1(2) . . . . ?
C2 C13 C14 C15 177.1(2) . . . . ?
C2 C13 C18 C17 -177.0(2) . . . . ?
C2 C19 C20 C21 177.0(2) . . . . ?
C2 C19 C24 C23 -179.2(2) . . . . ?
C3 C2 C13 C14 -119.4(2) . . . . ?
C3 C2 C13 C18 61.4(3) . . . . ?
C3 C2 C19 C20 -114.4(2) . . . . ?
C3 C2 C19 C24 61.5(2) . . . . ?
C3 C4 C5 Fe1 -57.51(16) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C3 C7 Fe1 60.86(15) . . . . ?
C4 C3 C7 C6 1.0(3) . . . . ?
C4 C5 C6 Fe1 -57.18(16) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 Fe1 -58.85(17) . . . . ?
C5 C6 C7 C3 -0.7(3) . . . . ?
C7 C3 C4 Fe1 -60.46(15) . . . . ?
C7 C3 C4 C5 -1.0(3) . . . . ?
C8 N1 C1 S1 -173.14(17) . . . . ?
C8 N1 C1 C2 3.1(3) . . . . ?
C8 N1 C25 C26 -100.2(2) . . . . ?
C8 N1 C25 C30 75.7(2) . . . . ?
C8 C9 C10 Fe1 56.86(16) . . . . ?
C8 C9 C10 C11 -2.1(3) . . . . ?
C9 C8 C12 Fe1 -61.71(16) . . . . ?
C9 C8 C12 C11 -2.1(3) . . . . ?
C9 C10 C11 Fe1 57.45(17) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 Fe1 57.44(17) . . . . ?
C10 C11 C12 C8 0.9(3) . . . . ?
C12 C8 C9 Fe1 62.00(16) . . . . ?
C12 C8 C9 C10 2.6(3) . . . . ?
C13 C2 C3 Fe1 -146.49(16) . . . . ?
C13 C2 C3 C4 125.0(2) . . . . ?
C13 C2 C3 C7 -56.0(3) . . . . ?
C13 C2 C19 C20 128.5(2) . . . . ?
C13 C2 C19 C24 -55.5(3) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C14 C13 C18 C17 3.7(3) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C15 C16 C17 C18 -1.6(4) . . . . ?
C16 C17 C18 C13 -1.1(4) . . . . ?
C18 C13 C14 C15 -3.7(3) . . . . ?
C19 C2 C3 Fe1 93.9(2) . . . . ?
C19 C2 C3 C4 5.5(3) . . . . ?
C19 C2 C3 C7 -175.6(2) . . . . ?
C19 C2 C13 C14 -3.1(3) . . . . ?
C19 C2 C13 C18 177.6(2) . . . . ?
C19 C20 C21 C22 1.7(4) . . . . ?
C20 C19 C24 C23 -3.0(3) . . . . ?
C20 C21 C22 C23 -2.5(3) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C19 2.2(4) . . . . ?
C24 C19 C20 C21 1.1(3) . . . . ?
C25 N1 C1 S1 8.3(3) . . . . ?
C25 N1 C1 C2 -175.39(19) . . . . ?
C25 N1 C8 Fe1 158.91(16) . . . . ?
C25 N1 C8 C9 -109.0(3) . . . . ?
C25 N1 C8 C12 68.4(3) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
C26 C25 C30 C33 177.4(2) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C26 C27 C28 C32 -179.7(2) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 C25 1.1(3) . . . . ?
C28 C29 C30 C33 -177.1(2) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
C30 C25 C26 C31 178.6(2) . . . . ?
C31 C26 C27 C28 -178.0(2) . . . . ?
C32 C28 C29 C30 178.8(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_sv1107
_database_code_depnum_ccdc_archive 'CCDC 2183337'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_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         'C34 H29 Fe N O'
_chemical_formula_sum            'C34 H29 Fe N O'
_chemical_formula_weight         523.43
_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 0.0033 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'
O O 0.0106 0.0060 '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                   7.6164(3)
_cell_length_b                   24.9493(8)
_cell_length_c                   13.6510(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.328(3)
_cell_angle_gamma                90
_cell_volume                     2593.32(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.9188
_exptl_absorpt_correction_T_min  0.5518
_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    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11402
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.212
_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 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
 682 frames, detector distance = 70 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                3858
_reflns_number_total             6178
_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         0.402
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      0.963
_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)+(0.0656P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1330
_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:
 C00B(H00B), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C27(H27), C29(H29)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_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
C00B C 0.5760(4) 0.26692(12) 0.8547(2) 0.0200(6) Uani 1 1 d . . . . .
H00B H 0.5413 0.2850 0.9125 0.024 Uiso 1 1 calc R . . . .
C1 C 0.9448(3) 0.35877(11) 0.7693(2) 0.0163(6) Uani 1 1 d . . . . .
N1 N 0.8771(3) 0.40350(9) 0.71384(17) 0.0164(5) Uani 1 1 d . . . . .
Fe1 Fe 0.73243(5) 0.44972(2) 0.89179(3) 0.01625(12) Uani 1 1 d . . . . .
O1 O 1.2471(2) 0.33113(9) 0.72545(15) 0.0235(5) Uani 1 1 d . . . . .
C2 C 1.1064(4) 0.34384(12) 0.7494(2) 0.0175(6) Uani 1 1 d . . . . .
C3 C 0.8412(3) 0.32924(11) 0.8497(2) 0.0157(6) Uani 1 1 d . . . . .
C4 C 0.8602(4) 0.45222(12) 0.7651(2) 0.0159(6) Uani 1 1 d . . . . .
C5 C 0.7090(4) 0.48566(12) 0.7580(2) 0.0204(6) Uani 1 1 d . . . . .
H5 H 0.6143 0.4819 0.7119 0.025 Uiso 1 1 calc R . . . .
C6 C 0.7247(4) 0.52576(12) 0.8321(2) 0.0214(7) Uani 1 1 d . . . . .
H6 H 0.6422 0.5534 0.8439 0.026 Uiso 1 1 calc R . . . .
C7 C 0.8847(4) 0.51733(12) 0.8853(2) 0.0205(6) Uani 1 1 d . . . . .
H7 H 0.9267 0.5381 0.9393 0.025 Uiso 1 1 calc R . . . .
C8 C 0.9717(4) 0.47232(12) 0.8437(2) 0.0186(6) Uani 1 1 d . . . . .
H8 H 1.0825 0.4582 0.8641 0.022 Uiso 1 1 calc R . . . .
C9 C 0.7292(3) 0.36889(11) 0.90908(19) 0.0161(6) Uani 1 1 d . . . . .
C10 C 0.5584(3) 0.38856(11) 0.8814(2) 0.0174(6) Uani 1 1 d . . . . .
H10 H 0.4926 0.3785 0.8243 0.021 Uiso 1 1 calc R . . . .
C11 C 0.5041(4) 0.42572(12) 0.9539(2) 0.0207(7) Uani 1 1 d . . . . .
H11 H 0.3965 0.4450 0.9535 0.025 Uiso 1 1 calc R . . . .
C12 C 0.6405(4) 0.42894(12) 1.0275(2) 0.0197(6) Uani 1 1 d . . . . .
H12 H 0.6395 0.4507 1.0846 0.024 Uiso 1 1 calc R . . . .
C13 C 0.7776(4) 0.39382(12) 1.0002(2) 0.0180(6) Uani 1 1 d . . . . .
H13 H 0.8839 0.3879 1.0364 0.022 Uiso 1 1 calc R . . . .
C14 C 0.9804(3) 0.30331(12) 0.9204(2) 0.0169(6) Uani 1 1 d . . . . .
C15 C 1.1204(4) 0.33380(12) 0.9577(2) 0.0188(6) Uani 1 1 d . . . . .
H15 H 1.1320 0.3701 0.9381 0.023 Uiso 1 1 calc R . . . .
C16 C 1.2432(4) 0.31169(13) 1.0231(2) 0.0212(7) Uani 1 1 d . . . . .
H16 H 1.3364 0.3333 1.0484 0.025 Uiso 1 1 calc R . . . .
C17 C 1.2314(4) 0.25901(13) 1.0515(2) 0.0229(7) Uani 1 1 d . . . . .
H17 H 1.3157 0.2442 1.0962 0.027 Uiso 1 1 calc R . . . .
C18 C 1.0953(4) 0.22763(13) 1.0144(2) 0.0219(7) Uani 1 1 d . . . . .
H18 H 1.0866 0.1911 1.0333 0.026 Uiso 1 1 calc R . . . .
C19 C 0.9703(4) 0.24976(12) 0.9491(2) 0.0193(6) Uani 1 1 d . . . . .
H19 H 0.8773 0.2280 0.9241 0.023 Uiso 1 1 calc R . . . .
C20 C 0.7237(4) 0.28454(11) 0.8051(2) 0.0172(6) Uani 1 1 d . . . . .
C21 C 0.4794(4) 0.22322(12) 0.8204(2) 0.0244(7) Uani 1 1 d . . . . .
H21 H 0.3790 0.2117 0.8547 0.029 Uiso 1 1 calc R . . . .
C22 C 0.5283(4) 0.19654(13) 0.7372(2) 0.0275(7) Uani 1 1 d . . . . .
H22 H 0.4621 0.1666 0.7142 0.033 Uiso 1 1 calc R . . . .
C23 C 0.6743(4) 0.21343(13) 0.6871(2) 0.0284(7) Uani 1 1 d . . . . .
H23 H 0.7081 0.1952 0.6294 0.034 Uiso 1 1 calc R . . . .
C24 C 0.7713(4) 0.25700(13) 0.7213(2) 0.0218(7) Uani 1 1 d . . . . .
H24 H 0.8719 0.2682 0.6869 0.026 Uiso 1 1 calc R . . . .
C25 C 0.8949(4) 0.40470(11) 0.6090(2) 0.0169(6) Uani 1 1 d . . . . .
C26 C 1.0437(4) 0.42733(12) 0.5667(2) 0.0198(6) Uani 1 1 d . . . . .
C27 C 1.0592(4) 0.42418(12) 0.4651(2) 0.0264(7) Uani 1 1 d . . . . .
H27 H 1.1596 0.4394 0.4359 0.032 Uiso 1 1 calc R . . . .
C28 C 0.9347(4) 0.39988(13) 0.4059(2) 0.0274(7) Uani 1 1 d . . . . .
C29 C 0.7834(4) 0.38035(12) 0.4482(2) 0.0239(7) Uani 1 1 d . . . . .
H29 H 0.6937 0.3651 0.4075 0.029 Uiso 1 1 calc R . . . .
C30 C 0.7602(4) 0.38259(12) 0.5495(2) 0.0189(6) Uani 1 1 d . . . . .
C31 C 1.1840(4) 0.45607(13) 0.6270(2) 0.0243(7) Uani 1 1 d . . . . .
H31A H 1.1379 0.4904 0.6499 0.036 Uiso 1 1 calc GR . . . .
H31B H 1.2866 0.4625 0.5866 0.036 Uiso 1 1 calc GR . . . .
H31C H 1.2184 0.4339 0.6835 0.036 Uiso 1 1 calc GR . . . .
C32 C 0.9595(6) 0.39393(16) 0.2964(2) 0.0456(10) Uani 1 1 d . . . . .
H32A H 1.0629 0.4144 0.2771 0.068 Uiso 1 1 calc GR . . . .
H32B H 0.8553 0.4076 0.2611 0.068 Uiso 1 1 calc GR . . . .
H32C H 0.9763 0.3560 0.2804 0.068 Uiso 1 1 calc GR . . . .
C33 C 0.5910(4) 0.36178(14) 0.5905(2) 0.0259(7) Uani 1 1 d . . . . .
H33A H 0.6004 0.3230 0.6010 0.039 Uiso 1 1 calc GR . . . .
H33B H 0.4939 0.3692 0.5441 0.039 Uiso 1 1 calc GR . . . .
H33C H 0.5687 0.3796 0.6529 0.039 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
C00B C20 1.398(4) . ?
C00B C21 1.391(4) . ?
C1 N1 1.437(4) . ?
C1 C2 1.320(4) . ?
C1 C3 1.553(4) . ?
N1 C4 1.410(4) . ?
N1 C25 1.442(3) . ?
Fe1 C4 2.005(3) . ?
Fe1 C5 2.039(3) . ?
Fe1 C6 2.065(3) . ?
Fe1 C7 2.050(3) . ?
Fe1 C8 2.031(3) . ?
Fe1 C9 2.031(3) . ?
Fe1 C10 2.024(3) . ?
Fe1 C11 2.042(3) . ?
Fe1 C12 2.062(3) . ?
Fe1 C13 2.056(3) . ?
O1 C2 1.171(3) . ?
C3 C9 1.547(4) . ?
C3 C14 1.558(4) . ?
C3 C20 1.546(4) . ?
C4 C5 1.423(4) . ?
C4 C8 1.443(4) . ?
C5 C6 1.426(4) . ?
C6 C7 1.420(4) . ?
C7 C8 1.428(4) . ?
C9 C10 1.433(4) . ?
C9 C13 1.431(4) . ?
C10 C11 1.425(4) . ?
C11 C12 1.431(4) . ?
C12 C13 1.420(4) . ?
C14 C15 1.396(4) . ?
C14 C19 1.395(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.374(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.402(4) . ?
C20 C24 1.389(4) . ?
C21 C22 1.375(4) . ?
C22 C23 1.385(4) . ?
C23 C24 1.389(4) . ?
C25 C26 1.402(4) . ?
C25 C30 1.406(4) . ?
C26 C27 1.396(4) . ?
C26 C31 1.514(4) . ?
C27 C28 1.373(5) . ?
C28 C29 1.389(4) . ?
C28 C32 1.518(4) . ?
C29 C30 1.399(4) . ?
C30 C33 1.509(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 C00B C20 120.6(3) . . ?
N1 C1 C3 123.9(2) . . ?
C2 C1 N1 115.9(3) . . ?
C2 C1 C3 120.2(3) . . ?
C1 N1 C25 119.9(2) . . ?
C4 N1 C1 116.3(2) . . ?
C4 N1 C25 119.1(2) . . ?
C4 Fe1 C5 41.20(11) . . ?
C4 Fe1 C6 68.95(12) . . ?
C4 Fe1 C7 69.56(12) . . ?
C4 Fe1 C8 41.91(11) . . ?
C4 Fe1 C9 97.96(11) . . ?
C4 Fe1 C10 107.03(12) . . ?
C4 Fe1 C11 143.35(12) . . ?
C4 Fe1 C12 164.70(12) . . ?
C4 Fe1 C13 124.42(11) . . ?
C5 Fe1 C6 40.66(12) . . ?
C5 Fe1 C7 68.73(12) . . ?
C5 Fe1 C11 116.32(12) . . ?
C5 Fe1 C12 153.01(12) . . ?
C5 Fe1 C13 162.27(12) . . ?
C7 Fe1 C6 40.36(12) . . ?
C7 Fe1 C12 116.74(12) . . ?
C7 Fe1 C13 120.25(12) . . ?
C8 Fe1 C5 69.46(12) . . ?
C8 Fe1 C6 68.59(12) . . ?
C8 Fe1 C7 40.96(11) . . ?
C8 Fe1 C11 174.08(12) . . ?
C8 Fe1 C12 133.30(12) . . ?
C8 Fe1 C13 106.51(12) . . ?
C9 Fe1 C5 122.67(12) . . ?
C9 Fe1 C6 163.32(11) . . ?
C9 Fe1 C7 146.15(12) . . ?
C9 Fe1 C8 109.05(12) . . ?
C9 Fe1 C11 69.38(11) . . ?
C9 Fe1 C12 68.94(11) . . ?
C9 Fe1 C13 40.99(11) . . ?
C10 Fe1 C5 103.00(12) . . ?
C10 Fe1 C6 130.72(12) . . ?
C10 Fe1 C7 170.91(12) . . ?
C10 Fe1 C8 141.04(12) . . ?
C10 Fe1 C9 41.39(11) . . ?
C10 Fe1 C11 41.02(11) . . ?
C10 Fe1 C12 68.79(12) . . ?
C10 Fe1 C13 68.75(12) . . ?
C11 Fe1 C6 114.63(12) . . ?
C11 Fe1 C7 138.36(12) . . ?
C11 Fe1 C12 40.80(11) . . ?
C11 Fe1 C13 68.42(12) . . ?
C12 Fe1 C6 125.35(11) . . ?
C13 Fe1 C6 155.47(12) . . ?
C13 Fe1 C12 40.32(11) . . ?
O1 C2 C1 175.6(3) . . ?
C1 C3 C14 106.6(2) . . ?
C9 C3 C1 111.2(2) . . ?
C9 C3 C14 108.4(2) . . ?
C20 C3 C1 111.3(2) . . ?
C20 C3 C9 110.3(2) . . ?
C20 C3 C14 108.9(2) . . ?
N1 C4 Fe1 116.94(19) . . ?
N1 C4 C5 123.7(3) . . ?
N1 C4 C8 127.6(3) . . ?
C5 C4 Fe1 70.69(16) . . ?
C5 C4 C8 108.0(3) . . ?
C8 C4 Fe1 70.02(15) . . ?
C4 C5 Fe1 68.10(16) . . ?
C4 C5 C6 107.9(3) . . ?
C6 C5 Fe1 70.65(17) . . ?
C5 C6 Fe1 68.69(17) . . ?
C7 C6 Fe1 69.25(16) . . ?
C7 C6 C5 108.4(3) . . ?
C6 C7 Fe1 70.39(16) . . ?
C6 C7 C8 108.3(3) . . ?
C8 C7 Fe1 68.81(16) . . ?
C4 C8 Fe1 68.07(15) . . ?
C7 C8 Fe1 70.23(15) . . ?
C7 C8 C4 107.3(3) . . ?
C3 C9 Fe1 124.45(18) . . ?
C10 C9 Fe1 69.05(16) . . ?
C10 C9 C3 126.1(2) . . ?
C13 C9 Fe1 70.47(17) . . ?
C13 C9 C3 126.8(2) . . ?
C13 C9 C10 107.1(2) . . ?
C9 C10 Fe1 69.56(16) . . ?
C11 C10 Fe1 70.16(16) . . ?
C11 C10 C9 108.4(3) . . ?
C10 C11 Fe1 68.81(15) . . ?
C10 C11 C12 107.9(3) . . ?
C12 C11 Fe1 70.36(16) . . ?
C11 C12 Fe1 68.84(16) . . ?
C13 C12 Fe1 69.62(16) . . ?
C13 C12 C11 107.9(3) . . ?
C9 C13 Fe1 68.54(16) . . ?
C12 C13 Fe1 70.05(17) . . ?
C12 C13 C9 108.7(3) . . ?
C15 C14 C3 120.2(3) . . ?
C19 C14 C3 122.1(3) . . ?
C19 C14 C15 117.8(3) . . ?
C16 C15 C14 120.9(3) . . ?
C17 C16 C15 120.8(3) . . ?
C16 C17 C18 119.4(3) . . ?
C17 C18 C19 120.1(3) . . ?
C14 C19 C18 121.0(3) . . ?
C00B C20 C3 120.0(3) . . ?
C24 C20 C00B 118.2(3) . . ?
C24 C20 C3 121.4(2) . . ?
C22 C21 C00B 120.4(3) . . ?
C21 C22 C23 119.8(3) . . ?
C22 C23 C24 119.9(3) . . ?
C20 C24 C23 121.1(3) . . ?
C26 C25 N1 120.8(3) . . ?
C26 C25 C30 120.4(3) . . ?
C30 C25 N1 118.7(2) . . ?
C25 C26 C31 122.3(3) . . ?
C27 C26 C25 118.2(3) . . ?
C27 C26 C31 119.4(3) . . ?
C28 C27 C26 122.5(3) . . ?
C27 C28 C29 118.5(3) . . ?
C27 C28 C32 121.6(3) . . ?
C29 C28 C32 119.9(3) . . ?
C28 C29 C30 121.5(3) . . ?
C25 C30 C33 122.6(3) . . ?
C29 C30 C25 118.6(3) . . ?
C29 C30 C33 118.7(3) . . ?

_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_sv1261
_database_code_depnum_ccdc_archive 'CCDC 2183335'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H29 Cl Fe N O2 Rh, C7 H8'
_chemical_formula_sum            'C42 H37 Cl Fe N O2 Rh'
_chemical_formula_weight         781.93
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   14.3896(19)
_cell_length_b                   13.9176(15)
_cell_length_c                   18.1112(17)
_cell_angle_alpha                90
_cell_angle_beta                 109.420(9)
_cell_angle_gamma                90
_cell_volume                     3420.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17022
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.60
_cell_measurement_theta_min      4.09
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.411
_exptl_absorpt_coefficient_mu    8.316
_exptl_absorpt_correction_T_max  0.7800
_exptl_absorpt_correction_T_min  0.3408
_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    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 3 1 0.0210
-3 -3 -1 0.0090
-4 5 0 0.0230
5 -6 1 0.0120
3 1 -7 0.0470
-3 -1 6 0.0830

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15108
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.808
_diffrn_reflns_theta_min         4.097
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
 964 frames, detector distance = 40 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 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                   'sealed x-ray tube'
_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                4567
_reflns_number_total             6373
_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 Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6373
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.054
_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)+(0.1183P)²+14.0998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2188
_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
 Rh1, C34, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C27(H27), C29(H29), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41)
3.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C42(H42A,H42B,
 H42C)
;
_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 0.2234(5) 0.2507(4) 0.4114(3) 0.0308(13) Uani 1 1 d . . . . .
O1 O 0.4377(5) 0.4416(4) 0.5610(4) 0.0462(13) Uani 1 1 d . U . . .
Rh1 Rh 0.34277(5) 0.25897(4) 0.58083(3) 0.0345(2) Uani 1 1 d . U . . .
Fe1 Fe 0.06926(10) 0.37643(8) 0.30516(7) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.2251(6) 0.2869(5) 0.4790(5) 0.0320(16) Uani 1 1 d . . . . .
Cl1 Cl 0.26387(15) 0.12270(13) 0.61165(11) 0.0385(4) Uani 1 1 d . . . . .
O2 O 0.5136(5) 0.2097(5) 0.7281(4) 0.0568(17) Uani 1 1 d . . . . .
C2 C 0.1388(6) 0.3539(5) 0.4851(4) 0.0324(16) Uani 1 1 d . . . . .
C3 C 0.0943(6) 0.4200(5) 0.4141(4) 0.0323(16) Uani 1 1 d . . . . .
C4 C 0.1482(6) 0.4791(5) 0.3781(4) 0.0337(16) Uani 1 1 d . . . . .
H4 H 0.2163 0.4872 0.3954 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0795(7) 0.5238(6) 0.3108(5) 0.0403(19) Uani 1 1 d . . . . .
H5 H 0.0952 0.5644 0.2759 0.048 Uiso 1 1 calc R U . . .
C6 C -0.0168(6) 0.4955(5) 0.3065(4) 0.0336(16) Uani 1 1 d . . . . .
H6 H -0.0751 0.5146 0.2685 0.040 Uiso 1 1 calc R U . . .
C7 C -0.0091(7) 0.4328(5) 0.3707(5) 0.0367(18) Uani 1 1 d . . . . .
H7 H -0.0614 0.4050 0.3824 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1510(7) 0.2621(5) 0.3337(5) 0.0365(17) Uani 1 1 d . . . . .
C9 C 0.1724(7) 0.3082(5) 0.2702(4) 0.0364(17) Uani 1 1 d . . . . .
H9 H 0.2332 0.3314 0.2708 0.044 Uiso 1 1 calc R U . . .
C10 C 0.0825(6) 0.3113(5) 0.2064(4) 0.0367(17) Uani 1 1 d . . . . .
H10 H 0.0736 0.3393 0.1579 0.044 Uiso 1 1 calc R U . . .
C11 C 0.0097(7) 0.2655(5) 0.2286(4) 0.0352(17) Uani 1 1 d . . . . .
H11 H -0.0554 0.2577 0.1965 0.042 Uiso 1 1 calc R U . . .
C12 C 0.0486(7) 0.2329(5) 0.3063(5) 0.0370(17) Uani 1 1 d . . . . .
H12 H 0.0154 0.1994 0.3343 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1893(6) 0.4138(5) 0.5620(4) 0.0321(16) Uani 1 1 d . . . . .
C14 C 0.2191(6) 0.5084(5) 0.5586(5) 0.0356(17) Uani 1 1 d . . . . .
H14 H 0.2042 0.5393 0.5106 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2715(7) 0.5571(6) 0.6278(5) 0.0400(18) Uani 1 1 d . . . . .
H15 H 0.2943 0.6192 0.6257 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2893(7) 0.5116(6) 0.6995(5) 0.0402(18) Uani 1 1 d . . . . .
H16 H 0.3238 0.5435 0.7455 0.048 Uiso 1 1 calc R U . . .
C17 C 0.2560(6) 0.4195(6) 0.7028(5) 0.0376(17) Uani 1 1 d . . . . .
H17 H 0.2672 0.3892 0.7508 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2059(6) 0.3730(5) 0.6340(4) 0.0331(16) Uani 1 1 d . . . . .
H18 H 0.1824 0.3113 0.6365 0.040 Uiso 1 1 calc R U . . .
C19 C 0.0565(6) 0.2918(5) 0.4978(4) 0.0277(14) Uani 1 1 d . . . . .
C20 C -0.0136(6) 0.3365(5) 0.5235(4) 0.0330(16) Uani 1 1 d . . . . .
H20 H -0.0075 0.4018 0.5352 0.040 Uiso 1 1 calc R U . . .
C21 C -0.0920(6) 0.2863(5) 0.5320(4) 0.0356(17) Uani 1 1 d . . . . .
H21 H -0.1378 0.3175 0.5497 0.043 Uiso 1 1 calc R U . . .
C22 C -0.1025(7) 0.1888(6) 0.5140(5) 0.0402(19) Uani 1 1 d . . . . .
H22 H -0.1559 0.1545 0.5184 0.048 Uiso 1 1 calc R U . . .
C23 C -0.0324(6) 0.1437(5) 0.4896(4) 0.0360(17) Uani 1 1 d . . . . .
H23 H -0.0389 0.0785 0.4777 0.043 Uiso 1 1 calc R U . . .
C24 C 0.0477(6) 0.1937(5) 0.4824(4) 0.0308(15) Uani 1 1 d . . . . .
H24 H 0.0953 0.1617 0.4674 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3079(7) 0.1926(6) 0.4090(4) 0.0385(18) Uani 1 1 d . . . . .
C26 C 0.3893(6) 0.2381(5) 0.3989(4) 0.0340(16) Uani 1 1 d . . . . .
C27 C 0.4658(7) 0.1804(6) 0.3937(5) 0.0400(18) Uani 1 1 d . . . . .
H27 H 0.5207 0.2097 0.3873 0.048 Uiso 1 1 calc R U . . .
C28 C 0.4636(7) 0.0817(6) 0.3977(5) 0.0397(18) Uani 1 1 d . . . . .
C29 C 0.3800(7) 0.0385(6) 0.4055(5) 0.0389(18) Uani 1 1 d . . . . .
H29 H 0.3769 -0.0281 0.4077 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3006(7) 0.0935(5) 0.4102(4) 0.0365(17) Uani 1 1 d . . . . .
C31 C 0.3989(7) 0.3455(6) 0.3910(5) 0.0438(19) Uani 1 1 d . . . . .
H31A H 0.4564 0.3681 0.4317 0.066 Uiso 1 1 calc R U . . .
H31B H 0.3415 0.3769 0.3953 0.066 Uiso 1 1 calc R U . . .
H31C H 0.4049 0.3597 0.3409 0.066 Uiso 1 1 calc R U . . .
C32 C 0.5465(8) 0.0213(7) 0.3891(5) 0.052(2) Uani 1 1 d . . . . .
H32A H 0.5388 0.0146 0.3346 0.079 Uiso 1 1 calc R U . . .
H32B H 0.5452 -0.0411 0.4114 0.079 Uiso 1 1 calc R U . . .
H32C H 0.6084 0.0518 0.4159 0.079 Uiso 1 1 calc R U . . .
C33 C 0.2105(7) 0.0415(6) 0.4150(5) 0.0410(19) Uani 1 1 d . . . . .
H33A H 0.2140 -0.0251 0.4023 0.061 Uiso 1 1 calc R U . . .
H33B H 0.1523 0.0696 0.3787 0.061 Uiso 1 1 calc R U . . .
H33C H 0.2079 0.0469 0.4672 0.061 Uiso 1 1 calc R U . . .
C34 C 0.4012(6) 0.3698(5) 0.5655(5) 0.0357(15) Uani 1 1 d . U . . .
C35 C 0.4506(7) 0.2294(7) 0.6737(5) 0.0442(19) Uani 1 1 d . . . . .
C36 C 0.6939(6) 0.3019(6) 0.6531(5) 0.0402(19) Uani 1 1 d . . . . .
C37 C 0.6659(6) 0.3934(6) 0.6678(5) 0.0385(18) Uani 1 1 d . . . . .
H37 H 0.6261 0.4307 0.6268 0.046 Uiso 1 1 calc R U . . .
C38 C 0.6965(7) 0.4287(6) 0.7421(5) 0.0437(19) Uani 1 1 d . . . . .
H38 H 0.6760 0.4898 0.7509 0.052 Uiso 1 1 calc R U . . .
C39 C 0.7572(7) 0.3768(6) 0.8052(5) 0.047(2) Uani 1 1 d . . . . .
H39 H 0.7780 0.4023 0.8555 0.057 Uiso 1 1 calc R U . . .
C40 C 0.7853(7) 0.2864(7) 0.7904(6) 0.050(2) Uani 1 1 d . . . . .
H40 H 0.8258 0.2498 0.8315 0.059 Uiso 1 1 calc R U . . .
C41 C 0.7547(7) 0.2492(6) 0.7160(6) 0.050(2) Uani 1 1 d . . . . .
H41 H 0.7749 0.1880 0.7075 0.060 Uiso 1 1 calc R U . . .
C42 C 0.6563(8) 0.2613(7) 0.5701(6) 0.057(2) Uani 1 1 d . . . . .
H42A H 0.6971 0.2083 0.5661 0.085 Uiso 1 1 calc R U . . .
H42B H 0.6586 0.3104 0.5336 0.085 Uiso 1 1 calc R U . . .
H42C H 0.5897 0.2396 0.5585 0.085 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 C1 1.316(9) . ?
N1 C8 1.454(11) . ?
N1 C25 1.474(10) . ?
O1 C34 1.144(9) . ?
Rh1 C1 2.084(8) . ?
Rh1 Cl1 2.3705(19) . ?
Rh1 C34 1.821(8) . ?
Rh1 C35 1.915(10) . ?
Fe1 C3 1.979(7) . ?
Fe1 C4 2.020(8) . ?
Fe1 C5 2.057(8) . ?
Fe1 C6 2.074(7) . ?
Fe1 C7 2.046(7) . ?
Fe1 C8 1.943(8) . ?
Fe1 C9 2.032(8) . ?
Fe1 C10 2.069(7) . ?
Fe1 C11 2.061(8) . ?
Fe1 C12 2.020(8) . ?
C1 C2 1.585(10) . ?
O2 C35 1.130(11) . ?
C2 C3 1.537(10) . ?
C2 C13 1.578(10) . ?
C2 C19 1.543(10) . ?
C3 C4 1.429(10) . ?
C3 C7 1.445(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.432(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.417(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.428(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.438(10) . ?
C8 C12 1.447(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.420(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.406(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(10) . ?
C13 C18 1.367(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.404(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(10) . ?
C19 C24 1.391(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(11) . ?
C25 C30 1.384(11) . ?
C26 C27 1.391(11) . ?
C26 C31 1.512(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(11) . ?
C28 C29 1.393(12) . ?
C28 C32 1.510(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.401(11) . ?
C30 C33 1.513(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C36 C37 1.389(11) . ?
C36 C41 1.392(13) . ?
C36 C42 1.526(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.360(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.372(14) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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 N1 C8 130.1(7) . . ?
C1 N1 C25 118.5(7) . . ?
C8 N1 C25 111.4(5) . . ?
C1 Rh1 Cl1 92.65(19) . . ?
C34 Rh1 C1 89.3(3) . . ?
C34 Rh1 Cl1 174.2(2) . . ?
C34 Rh1 C35 92.0(4) . . ?
C35 Rh1 C1 178.3(3) . . ?
C35 Rh1 Cl1 86.1(3) . . ?
C3 Fe1 C4 41.8(3) . . ?
C3 Fe1 C5 70.0(3) . . ?
C3 Fe1 C6 69.8(3) . . ?
C3 Fe1 C7 42.0(3) . . ?
C3 Fe1 C9 122.9(3) . . ?
C3 Fe1 C10 163.1(3) . . ?
C3 Fe1 C11 142.9(3) . . ?
C3 Fe1 C12 105.7(3) . . ?
C4 Fe1 C5 41.1(3) . . ?
C4 Fe1 C6 68.6(3) . . ?
C4 Fe1 C7 69.4(3) . . ?
C4 Fe1 C9 102.9(3) . . ?
C4 Fe1 C10 133.0(3) . . ?
C4 Fe1 C11 170.9(3) . . ?
C4 Fe1 C12 138.2(3) . . ?
C5 Fe1 C6 40.1(3) . . ?
C5 Fe1 C10 117.0(3) . . ?
C5 Fe1 C11 141.9(3) . . ?
C7 Fe1 C5 68.5(3) . . ?
C7 Fe1 C6 40.6(3) . . ?
C7 Fe1 C10 153.6(4) . . ?
C7 Fe1 C11 119.4(3) . . ?
C8 Fe1 C3 95.3(3) . . ?
C8 Fe1 C4 104.2(3) . . ?
C8 Fe1 C5 140.9(4) . . ?
C8 Fe1 C6 164.1(3) . . ?
C8 Fe1 C7 124.1(3) . . ?
C8 Fe1 C9 42.3(3) . . ?
C8 Fe1 C10 69.5(3) . . ?
C8 Fe1 C11 69.2(3) . . ?
C8 Fe1 C12 42.8(3) . . ?
C9 Fe1 C5 115.7(3) . . ?
C9 Fe1 C6 151.4(3) . . ?
C9 Fe1 C7 163.8(3) . . ?
C9 Fe1 C10 40.5(3) . . ?
C9 Fe1 C11 67.9(3) . . ?
C10 Fe1 C6 126.0(3) . . ?
C11 Fe1 C6 119.4(3) . . ?
C11 Fe1 C10 39.4(3) . . ?
C12 Fe1 C5 173.6(3) . . ?
C12 Fe1 C6 134.4(3) . . ?
C12 Fe1 C7 105.2(3) . . ?
C12 Fe1 C9 70.5(3) . . ?
C12 Fe1 C10 68.4(3) . . ?
C12 Fe1 C11 40.3(3) . . ?
N1 C1 Rh1 120.7(6) . . ?
N1 C1 C2 121.1(7) . . ?
C2 C1 Rh1 118.2(5) . . ?
C3 C2 C1 114.3(6) . . ?
C3 C2 C13 111.3(6) . . ?
C3 C2 C19 109.4(6) . . ?
C13 C2 C1 103.4(6) . . ?
C19 C2 C1 109.9(5) . . ?
C19 C2 C13 108.3(5) . . ?
C2 C3 Fe1 122.5(5) . . ?
C4 C3 Fe1 70.6(4) . . ?
C4 C3 C2 126.0(7) . . ?
C4 C3 C7 107.4(7) . . ?
C7 C3 Fe1 71.4(4) . . ?
C7 C3 C2 126.6(7) . . ?
Fe1 C4 H4 127.3 . . ?
C3 C4 Fe1 67.5(4) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.2(7) . . ?
C5 C4 Fe1 70.8(5) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 127.0 . . ?
C4 C5 Fe1 68.1(4) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 Fe1 70.6(5) . . ?
C6 C5 C4 108.2(7) . . ?
C6 C5 H5 125.9 . . ?
Fe1 C6 H6 127.9 . . ?
C5 C6 Fe1 69.3(4) . . ?
C5 C6 H6 125.8 . . ?
C5 C6 C7 108.4(7) . . ?
C7 C6 Fe1 68.6(4) . . ?
C7 C6 H6 125.8 . . ?
Fe1 C7 H7 128.1 . . ?
C3 C7 Fe1 66.5(4) . . ?
C3 C7 H7 126.1 . . ?
C6 C7 Fe1 70.8(4) . . ?
C6 C7 C3 107.8(7) . . ?
C6 C7 H7 126.1 . . ?
N1 C8 Fe1 121.5(5) . . ?
C9 C8 N1 123.2(7) . . ?
C9 C8 Fe1 72.1(4) . . ?
C9 C8 C12 108.4(7) . . ?
C12 C8 N1 128.4(6) . . ?
C12 C8 Fe1 71.5(5) . . ?
Fe1 C9 H9 128.1 . . ?
C8 C9 Fe1 65.5(4) . . ?
C8 C9 H9 126.7 . . ?
C10 C9 Fe1 71.1(5) . . ?
C10 C9 C8 106.5(7) . . ?
C10 C9 H9 126.7 . . ?
Fe1 C10 H10 127.6 . . ?
C9 C10 Fe1 68.4(4) . . ?
C9 C10 H10 125.6 . . ?
C11 C10 Fe1 70.0(4) . . ?
C11 C10 C9 108.7(7) . . ?
C11 C10 H10 125.6 . . ?
Fe1 C11 H11 128.0 . . ?
C10 C11 Fe1 70.6(4) . . ?
C10 C11 H11 124.8 . . ?
C10 C11 C12 110.4(8) . . ?
C12 C11 Fe1 68.3(4) . . ?
C12 C11 H11 124.8 . . ?
Fe1 C12 H12 127.2 . . ?
C8 C12 Fe1 65.8(4) . . ?
C8 C12 H12 127.0 . . ?
C11 C12 Fe1 71.4(4) . . ?
C11 C12 C8 105.9(7) . . ?
C11 C12 H12 127.0 . . ?
C14 C13 C2 121.2(6) . . ?
C18 C13 C2 120.4(7) . . ?
C18 C13 C14 118.4(7) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(7) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(7) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(8) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(7) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 122.7(7) . . ?
C13 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C2 118.6(6) . . ?
C24 C19 C2 122.9(6) . . ?
C24 C19 C20 118.5(7) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(7) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(7) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(7) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.8(7) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 N1 119.5(7) . . ?
C30 C25 N1 118.6(8) . . ?
C30 C25 C26 121.7(8) . . ?
C25 C26 C31 124.6(7) . . ?
C27 C26 C25 117.7(7) . . ?
C27 C26 C31 117.7(7) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.7(8) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 118.1(7) . . ?
C27 C28 C32 121.2(8) . . ?
C29 C28 C32 120.6(8) . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.3(7) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C29 118.4(8) . . ?
C25 C30 C33 123.3(8) . . ?
C29 C30 C33 118.3(7) . . ?
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 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 Rh1 175.1(7) . . ?
O2 C35 Rh1 178.4(9) . . ?
C37 C36 C41 118.0(8) . . ?
C37 C36 C42 119.9(8) . . ?
C41 C36 C42 122.1(8) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(8) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.3(8) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 H39 121.3 . . ?
C40 C39 C38 117.5(8) . . ?
C40 C39 H39 121.3 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(9) . . ?
C41 C40 H40 119.4 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 120.9(8) . . ?
C40 C41 H41 119.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
N1 C1 C2 C3 -35.5(9) . . . . ?
N1 C1 C2 C13 -156.7(6) . . . . ?
N1 C1 C2 C19 87.9(8) . . . . ?
N1 C8 C9 Fe1 -116.4(7) . . . . ?
N1 C8 C9 C10 -176.1(6) . . . . ?
N1 C8 C12 Fe1 115.9(7) . . . . ?
N1 C8 C12 C11 176.5(7) . . . . ?
N1 C25 C26 C27 -177.4(7) . . . . ?
N1 C25 C26 C31 0.8(12) . . . . ?
N1 C25 C30 C29 178.1(7) . . . . ?
N1 C25 C30 C33 -0.9(11) . . . . ?
Rh1 C1 C2 C3 143.7(5) . . . . ?
Rh1 C1 C2 C13 22.6(7) . . . . ?
Rh1 C1 C2 C19 -92.8(6) . . . . ?
Fe1 C3 C4 C5 59.3(5) . . . . ?
Fe1 C3 C7 C6 -59.0(5) . . . . ?
Fe1 C4 C5 C6 59.4(5) . . . . ?
Fe1 C5 C6 C7 57.6(5) . . . . ?
Fe1 C6 C7 C3 56.3(5) . . . . ?
Fe1 C8 C9 C10 -59.6(5) . . . . ?
Fe1 C8 C12 C11 60.6(5) . . . . ?
Fe1 C9 C10 C11 -58.5(5) . . . . ?
Fe1 C10 C11 C12 -56.7(5) . . . . ?
Fe1 C11 C12 C8 -56.9(5) . . . . ?
C1 N1 C8 Fe1 27.4(10) . . . . ?
C1 N1 C8 C9 115.7(9) . . . . ?
C1 N1 C8 C12 -63.2(11) . . . . ?
C1 N1 C25 C26 -86.7(9) . . . . ?
C1 N1 C25 C30 98.7(9) . . . . ?
C1 C2 C3 Fe1 40.6(9) . . . . ?
C1 C2 C3 C4 -48.1(9) . . . . ?
C1 C2 C3 C7 130.8(7) . . . . ?
C1 C2 C13 C14 102.0(7) . . . . ?
C1 C2 C13 C18 -77.2(8) . . . . ?
C1 C2 C19 C20 164.5(7) . . . . ?
C1 C2 C19 C24 -17.4(10) . . . . ?
C2 C3 C4 Fe1 116.7(7) . . . . ?
C2 C3 C4 C5 176.0(6) . . . . ?
C2 C3 C7 Fe1 -117.2(7) . . . . ?
C2 C3 C7 C6 -176.2(6) . . . . ?
C2 C13 C14 C15 -174.3(7) . . . . ?
C2 C13 C18 C17 175.1(7) . . . . ?
C2 C19 C20 C21 176.5(7) . . . . ?
C2 C19 C24 C23 -175.2(7) . . . . ?
C3 C2 C13 C14 -21.1(10) . . . . ?
C3 C2 C13 C18 159.7(7) . . . . ?
C3 C2 C19 C20 -69.3(8) . . . . ?
C3 C2 C19 C24 108.8(8) . . . . ?
C3 C4 C5 Fe1 -57.3(5) . . . . ?
C3 C4 C5 C6 2.1(8) . . . . ?
C4 C3 C7 Fe1 61.9(5) . . . . ?
C4 C3 C7 C6 2.9(8) . . . . ?
C4 C5 C6 Fe1 -57.9(5) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C5 C6 C7 Fe1 -57.9(5) . . . . ?
C5 C6 C7 C3 -1.6(8) . . . . ?
C7 C3 C4 Fe1 -62.4(5) . . . . ?
C7 C3 C4 C5 -3.1(8) . . . . ?
C8 N1 C1 Rh1 -178.5(6) . . . . ?
C8 N1 C1 C2 0.7(11) . . . . ?
C8 N1 C25 C26 90.5(9) . . . . ?
C8 N1 C25 C30 -84.1(8) . . . . ?
C8 C9 C10 Fe1 56.1(5) . . . . ?
C8 C9 C10 C11 -2.4(8) . . . . ?
C9 C8 C12 Fe1 -63.1(5) . . . . ?
C9 C8 C12 C11 -2.5(8) . . . . ?
C9 C10 C11 Fe1 57.5(5) . . . . ?
C9 C10 C11 C12 0.8(8) . . . . ?
C10 C11 C12 Fe1 58.0(5) . . . . ?
C10 C11 C12 C8 1.1(8) . . . . ?
C12 C8 C9 Fe1 62.7(5) . . . . ?
C12 C8 C9 C10 3.0(8) . . . . ?
C13 C2 C3 Fe1 157.2(5) . . . . ?
C13 C2 C3 C4 68.5(8) . . . . ?
C13 C2 C3 C7 -112.6(8) . . . . ?
C13 C2 C19 C20 52.3(9) . . . . ?
C13 C2 C19 C24 -129.7(7) . . . . ?
C13 C14 C15 C16 -3.0(12) . . . . ?
C14 C13 C18 C17 -4.1(12) . . . . ?
C14 C15 C16 C17 0.2(13) . . . . ?
C15 C16 C17 C18 0.7(12) . . . . ?
C16 C17 C18 C13 1.3(12) . . . . ?
C18 C13 C14 C15 4.9(11) . . . . ?
C19 C2 C3 Fe1 -83.1(7) . . . . ?
C19 C2 C3 C4 -171.8(6) . . . . ?
C19 C2 C3 C7 7.1(9) . . . . ?
C19 C2 C13 C14 -141.5(7) . . . . ?
C19 C2 C13 C18 39.4(9) . . . . ?
C19 C20 C21 C22 -0.5(12) . . . . ?
C20 C19 C24 C23 2.9(11) . . . . ?
C20 C21 C22 C23 1.5(12) . . . . ?
C21 C22 C23 C24 -0.2(12) . . . . ?
C22 C23 C24 C19 -2.0(12) . . . . ?
C24 C19 C20 C21 -1.6(11) . . . . ?
C25 N1 C1 Rh1 -2.0(9) . . . . ?
C25 N1 C1 C2 177.3(6) . . . . ?
C25 N1 C8 Fe1 -149.4(5) . . . . ?
C25 N1 C8 C9 -61.1(9) . . . . ?
C25 N1 C8 C12 120.0(8) . . . . ?
C25 C26 C27 C28 0.3(12) . . . . ?
C26 C25 C30 C29 3.6(12) . . . . ?
C26 C25 C30 C33 -175.4(7) . . . . ?
C26 C27 C28 C29 1.4(12) . . . . ?
C26 C27 C28 C32 178.0(8) . . . . ?
C27 C28 C29 C30 -0.7(12) . . . . ?
C28 C29 C30 C25 -1.7(12) . . . . ?
C28 C29 C30 C33 177.4(7) . . . . ?
C30 C25 C26 C27 -3.0(12) . . . . ?
C30 C25 C26 C31 175.2(8) . . . . ?
C31 C26 C27 C28 -177.9(8) . . . . ?
C32 C28 C29 C30 -177.3(8) . . . . ?
C36 C37 C38 C39 1.0(13) . . . . ?
C37 C36 C41 C40 0.5(12) . . . . ?
C37 C38 C39 C40 -0.7(13) . . . . ?
C38 C39 C40 C41 0.2(14) . . . . ?
C39 C40 C41 C36 -0.2(14) . . . . ?
C41 C36 C37 C38 -0.9(11) . . . . ?
C42 C36 C37 C38 177.8(8) . . . . ?
C42 C36 C41 C40 -178.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   5.0
_STOE_evaluation_integration_B   -0.3
_STOE_evaluation_integration_EMS 0.035
_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 95.3
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 143.1
_STOE_evaluation_LANA_max_2theta_desired 143.1
_STOE_evaluation_LANA_mean_redundancy 2.4
_STOE_evaluation_LANA_number_refls_after_OR 15114
_STOE_evaluation_LANA_number_refls_outliers 3765
_STOE_evaluation_LANA_number_refls_total 18879
_STOE_evaluation_LANA_number_refls_unique 6379
_STOE_evaluation_LANA_number_refls_written 15114
_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          12.5   27.9   43.3   58.7   74.1   89.5  104.9  120.3  135.7
#----------------------------------------------------------------------------
<Resolution>    5.56   3.03   2.03   1.54   1.27   1.09   0.97   0.89   0.84
N(total)          54    303    915   2096   4283   4291   2955   2835   1147
<Redundancy>     1.5    1.6    2.0    2.5    3.5    3.0    2.1    2.0    1.4
Complet. [%%]    76.7   93.4   96.7   99.3   99.9   99.5   96.3   99.1   78.9
<I/sigma>       95.1   66.4   34.5   22.7   12.5    8.1    6.3    5.5    5.2
R(int)         0.019  0.036  0.035  0.041  0.064  0.090  0.119  0.134  0.197
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1261
_STOE_measurement_max_exposure_per_frame '100.0 s'
_STOE_measurement_mean_exposure_per_frame '100.0 s'
_STOE_measurement_min_exposure_per_frame '100.0 s'
_STOE_measurement_total_exposure_time '26.8 h'
_STOE_measurement_total_frame_number 964
_STOE_measurement_total_run_number 16
_STOE_measurement_tube_power     '30.0 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_sv1106
_database_code_depnum_ccdc_archive 'CCDC 2183334'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H28 Fe N O2 Rh'
_chemical_formula_sum            'C35 H28 Fe N O2 Rh'
_chemical_formula_weight         653.34
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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                   9.7854(6)
_cell_length_b                   16.1188(10)
_cell_length_c                   18.4923(12)
_cell_angle_alpha                108.724(5)
_cell_angle_beta                 89.850(5)
_cell_angle_gamma                102.090(5)
_cell_volume                     2694.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.28
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.4748
_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    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0340
0 0 1 0.0800
-3 5 -2 0.1210
-1 0 0 0.1450
-2 -6 3 0.1810
2 2 -1 0.1530
6 -5 2 0.1000

_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22007
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.284
_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 0.978
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
 625 frames, detector distance = 60 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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix'
_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                7351
_reflns_number_total             11551
_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 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.038
_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)+(0.1064P)²+11.1838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2167
_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(C47) = Uanis(C43) = Uanis(C44)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C27(H27), C29(H29), C39(H39), C40(H40), C41(H41), C42(H42),
 C44(H44), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53),
  C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C62(H62), C64(H64)
3.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
;
_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
Rh1 Rh 0.07758(6) 0.75558(4) 0.41411(3) 0.02198(17) Uani 1 1 d . . . . .
Fe1 Fe -0.19520(12) 0.67905(7) 0.65296(6) 0.0235(3) Uani 1 1 d . . . . .
O1 O 0.2392(7) 0.7401(4) 0.2716(4) 0.0383(15) Uani 1 1 d . . . . .
O2 O 0.1370(6) 0.9596(4) 0.4651(4) 0.0343(14) Uani 1 1 d . . . . .
N1 N 0.0189(6) 0.7806(4) 0.5785(3) 0.0189(13) Uani 1 1 d . . . . .
C1 C -0.0273(8) 0.7399(4) 0.5070(4) 0.0186(15) Uani 1 1 d . . . . .
C2 C -0.1701(7) 0.6692(5) 0.4840(4) 0.0192(15) Uani 1 1 d . . . . .
C3 C -0.2347(8) 0.6243(5) 0.5400(4) 0.0198(15) Uani 1 1 d . . . . .
C4 C -0.1739(9) 0.5663(5) 0.5692(4) 0.0280(18) Uani 1 1 d . . . . .
H4 H -0.0896 0.5471 0.5546 0.034 Uiso 1 1 calc R . . . .
C5 C -0.2635(9) 0.5428(5) 0.6244(5) 0.0302(19) Uani 1 1 d . . . . .
H5 H -0.2478 0.5061 0.6533 0.036 Uiso 1 1 calc R . . . .
C6 C -0.3816(9) 0.5845(6) 0.6285(5) 0.0309(19) Uani 1 1 d . . . . .
H6 H -0.4575 0.5802 0.6602 0.037 Uiso 1 1 calc R . . . .
C7 C -0.3623(8) 0.6334(5) 0.5759(4) 0.0253(17) Uani 1 1 d . . . . .
H7 H -0.4250 0.6670 0.5662 0.030 Uiso 1 1 calc R . . . .
C8 C -0.0443(8) 0.7767(5) 0.6478(4) 0.0228(16) Uani 1 1 d . . . . .
C9 C -0.1607(8) 0.8135(5) 0.6779(4) 0.0252(17) Uani 1 1 d . . . . .
H9 H -0.2101 0.8460 0.6567 0.030 Uiso 1 1 calc R . . . .
C10 C -0.1886(10) 0.7919(5) 0.7465(5) 0.032(2) Uani 1 1 d . . . . .
H10 H -0.2629 0.8061 0.7780 0.038 Uiso 1 1 calc R . . . .
C11 C -0.0897(9) 0.7466(5) 0.7597(4) 0.0303(19) Uani 1 1 d . . . . .
H11 H -0.0851 0.7258 0.8020 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0038(8) 0.7366(5) 0.6995(4) 0.0272(18) Uani 1 1 d . . . . .
H12 H 0.0817 0.7090 0.6945 0.033 Uiso 1 1 calc R . . . .
C13 C -0.1344(8) 0.5968(5) 0.4129(4) 0.0220(16) Uani 1 1 d . . . . .
C14 C -0.0169(9) 0.6220(5) 0.3740(5) 0.0285(18) Uani 1 1 d . . . . .
C15 C 0.0096(9) 0.5555(5) 0.3086(4) 0.0282(18) Uani 1 1 d . . . . .
H15 H 0.0868 0.5707 0.2805 0.034 Uiso 1 1 calc R . . . .
C16 C -0.0711(10) 0.4685(5) 0.2827(5) 0.0315(19) Uani 1 1 d . . . . .
H16 H -0.0475 0.4249 0.2390 0.038 Uiso 1 1 calc R . . . .
C17 C -0.1871(9) 0.4464(5) 0.3219(5) 0.0309(19) Uani 1 1 d . . . . .
H17 H -0.2454 0.3877 0.3036 0.037 Uiso 1 1 calc R . . . .
C18 C -0.2184(9) 0.5092(5) 0.3873(4) 0.0242(17) Uani 1 1 d . . . . .
H18 H -0.2962 0.4931 0.4147 0.029 Uiso 1 1 calc R . . . .
C19 C -0.2779(8) 0.7148(5) 0.4582(4) 0.0209(16) Uani 1 1 d . . . . .
C20 C -0.2535(9) 0.8078(5) 0.4739(4) 0.0267(18) Uani 1 1 d . . . . .
H20 H -0.1681 0.8449 0.5005 0.032 Uiso 1 1 calc R . . . .
C21 C -0.3520(8) 0.8468(5) 0.4511(4) 0.0238(16) Uani 1 1 d . . . . .
H21 H -0.3332 0.9101 0.4622 0.029 Uiso 1 1 calc R . . . .
C22 C -0.4776(9) 0.7942(5) 0.4123(5) 0.0309(19) Uani 1 1 d . . . . .
H22 H -0.5449 0.8204 0.3960 0.037 Uiso 1 1 calc R . . . .
C23 C -0.5025(9) 0.7016(5) 0.3979(5) 0.0259(17) Uani 1 1 d . . . . .
H23 H -0.5890 0.6647 0.3725 0.031 Uiso 1 1 calc R . . . .
C24 C -0.4060(8) 0.6634(5) 0.4193(4) 0.0245(17) Uani 1 1 d . . . . .
H24 H -0.4255 0.6001 0.4077 0.029 Uiso 1 1 calc R . . . .
C25 C 0.1626(8) 0.8359(5) 0.5957(4) 0.0219(16) Uani 1 1 d . . . . .
C26 C 0.1829(9) 0.9295(5) 0.6267(4) 0.0256(17) Uani 1 1 d . . . . .
C27 C 0.3191(9) 0.9791(5) 0.6423(4) 0.0273(18) Uani 1 1 d . . . . .
H27 H 0.3345 1.0426 0.6631 0.033 Uiso 1 1 calc R . . . .
C28 C 0.4358(8) 0.9396(6) 0.6288(5) 0.0275(18) Uani 1 1 d . . . . .
C29 C 0.4101(8) 0.8461(5) 0.5993(5) 0.0268(17) Uani 1 1 d . . . . .
H29 H 0.4877 0.8180 0.5907 0.032 Uiso 1 1 calc R . . . .
C30 C 0.2756(8) 0.7923(5) 0.5820(4) 0.0229(16) Uani 1 1 d . . . . .
C31 C 0.0612(9) 0.9750(5) 0.6427(5) 0.0272(18) Uani 1 1 d . . . . .
H31A H -0.0150 0.9423 0.6030 0.041 Uiso 1 1 calc GR . . . .
H31B H 0.0911 1.0369 0.6426 0.041 Uiso 1 1 calc GR . . . .
H31C H 0.0282 0.9753 0.6928 0.041 Uiso 1 1 calc GR . . . .
C32 C 0.5826(9) 0.9968(6) 0.6419(5) 0.042(2) Uani 1 1 d . . . . .
H32A H 0.6065 1.0150 0.5968 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.6486 0.9622 0.6504 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.5880 1.0504 0.6869 0.062 Uiso 1 1 calc GR . . . .
C33 C 0.2542(9) 0.6910(5) 0.5496(5) 0.0285(18) Uani 1 1 d . . . . .
H33A H 0.1731 0.6631 0.5714 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.3379 0.6730 0.5626 0.043 Uiso 1 1 calc GR . . . .
H33C H 0.2376 0.6716 0.4938 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.1761(9) 0.7465(5) 0.3252(5) 0.0280(18) Uani 1 1 d . . . . .
C35 C 0.1250(8) 0.8842(6) 0.4491(5) 0.0284(18) Uani 1 1 d . . . . .
Rh2 Rh 0.58488(7) 0.76640(4) -0.07768(3) 0.02405(17) Uani 1 1 d . . . . .
Fe2 Fe 0.81942(13) 0.68013(8) 0.15160(6) 0.0258(3) Uani 1 1 d . . . . .
O3 O 0.4279(7) 0.7605(4) -0.2197(4) 0.0431(16) Uani 1 1 d . . . . .
O4 O 0.6371(7) 0.9700(4) -0.0154(4) 0.0404(15) Uani 1 1 d . . . . .
N2 N 0.6632(6) 0.7830(4) 0.0850(3) 0.0206(13) Uani 1 1 d . . . . .
C36 C 0.6824(8) 0.7461(5) 0.0113(5) 0.0233(16) Uani 1 1 d . . . . .
C37 C 0.7786(8) 0.6773(5) -0.0149(4) 0.0228(16) Uani 1 1 d . . . . .
C38 C 0.8149(8) 0.6285(5) 0.0389(4) 0.0239(16) Uani 1 1 d . . . . .
C39 C 0.9506(9) 0.6335(5) 0.0703(4) 0.0292(18) Uani 1 1 d . . . . .
H39 H 1.0369 0.6651 0.0591 0.035 Uiso 1 1 calc R . . . .
C40 C 0.9335(9) 0.5831(5) 0.1208(5) 0.0299(18) Uani 1 1 d . . . . .
H40 H 1.0074 0.5778 0.1511 0.036 Uiso 1 1 calc R . . . .
C41 C 0.7922(9) 0.5421(5) 0.1199(5) 0.0308(19) Uani 1 1 d . . . . .
H41 H 0.7537 0.5034 0.1478 0.037 Uiso 1 1 calc R . . . .
C42 C 0.7164(9) 0.5701(5) 0.0682(4) 0.0273(18) Uani 1 1 d . . . . .
H42 H 0.6182 0.5527 0.0557 0.033 Uiso 1 1 calc R . . . .
C43 C 0.7321(9) 0.7787(5) 0.1523(5) 0.0288(11) Uani 1 1 d . . . . .
C44 C 0.8758(9) 0.8149(5) 0.1767(5) 0.0288(11) Uani 1 1 d . . . . .
H44 H 0.9433 0.8475 0.1531 0.035 Uiso 1 1 calc R . . . .
C45 C 0.8986(10) 0.7924(6) 0.2439(5) 0.038(2) Uani 1 1 d . . . . .
H45 H 0.9860 0.8060 0.2721 0.046 Uiso 1 1 calc R . . . .
C46 C 0.7681(11) 0.7462(6) 0.2616(5) 0.038(2) Uani 1 1 d . . . . .
H46 H 0.7532 0.7245 0.3037 0.045 Uiso 1 1 calc R . . . .
C47 C 0.6650(9) 0.7387(5) 0.2046(4) 0.0288(11) Uani 1 1 d . . . . .
H47 H 0.5682 0.7117 0.2021 0.035 Uiso 1 1 calc R . . . .
C48 C 0.6950(8) 0.6078(5) -0.0873(4) 0.0252(17) Uani 1 1 d . . . . .
C49 C 0.5915(8) 0.6340(5) -0.1223(4) 0.0237(16) Uani 1 1 d . . . . .
C50 C 0.5144(8) 0.5675(5) -0.1874(5) 0.0271(18) Uani 1 1 d . . . . .
H50 H 0.4445 0.5829 -0.2130 0.032 Uiso 1 1 calc R . . . .
C51 C 0.5360(9) 0.4815(5) -0.2153(5) 0.0308(19) Uani 1 1 d . . . . .
H51 H 0.4789 0.4383 -0.2578 0.037 Uiso 1 1 calc R . . . .
C52 C 0.6416(9) 0.4582(5) -0.1813(5) 0.032(2) Uani 1 1 d . . . . .
H52 H 0.6615 0.4004 -0.2027 0.039 Uiso 1 1 calc R . . . .
C53 C 0.7185(9) 0.5199(5) -0.1154(5) 0.0288(18) Uani 1 1 d . . . . .
H53 H 0.7862 0.5028 -0.0897 0.035 Uiso 1 1 calc R . . . .
C54 C 0.9174(8) 0.7271(5) -0.0373(4) 0.0255(17) Uani 1 1 d . . . . .
C55 C 0.9519(9) 0.8202(6) -0.0190(5) 0.0321(19) Uani 1 1 d . . . . .
H55 H 0.8872 0.8545 0.0061 0.038 Uiso 1 1 calc R . . . .
C56 C 1.0792(9) 0.8639(5) -0.0367(5) 0.032(2) Uani 1 1 d . . . . .
H56 H 1.1005 0.9273 -0.0243 0.039 Uiso 1 1 calc R . . . .
C57 C 1.1750(9) 0.8143(6) -0.0727(5) 0.0300(19) Uani 1 1 d . . . . .
H57 H 1.2633 0.8438 -0.0835 0.036 Uiso 1 1 calc R . . . .
C58 C 1.1417(8) 0.7226(6) -0.0924(4) 0.0278(18) Uani 1 1 d . . . . .
H58 H 1.2066 0.6887 -0.1178 0.033 Uiso 1 1 calc R . . . .
C59 C 1.0137(9) 0.6786(5) -0.0757(4) 0.0264(17) Uani 1 1 d . . . . .
H59 H 0.9915 0.6149 -0.0906 0.032 Uiso 1 1 calc R . . . .
C60 C 0.5521(8) 0.8345(5) 0.1047(4) 0.0242(17) Uani 1 1 d . . . . .
C61 C 0.4149(9) 0.7867(5) 0.0930(4) 0.0240(17) Uani 1 1 d . . . . .
C62 C 0.3113(9) 0.8359(5) 0.1157(5) 0.0301(19) Uani 1 1 d . . . . .
H62 H 0.2158 0.8049 0.1071 0.036 Uiso 1 1 calc R . . . .
C63 C 0.3434(9) 0.9291(5) 0.1507(5) 0.0324(19) Uani 1 1 d . . . . .
C64 C 0.4836(9) 0.9722(5) 0.1616(5) 0.0300(19) Uani 1 1 d . . . . .
H64 H 0.5073 1.0357 0.1841 0.036 Uiso 1 1 calc R . . . .
C65 C 0.5919(9) 0.9264(5) 0.1409(4) 0.0281(18) Uani 1 1 d . . . . .
C66 C 0.3724(8) 0.6865(5) 0.0555(5) 0.0293(19) Uani 1 1 d . . . . .
H66A H 0.2756 0.6651 0.0662 0.044 Uiso 1 1 calc GR . . . .
H66B H 0.4346 0.6577 0.0760 0.044 Uiso 1 1 calc GR . . . .
H66C H 0.3793 0.6714 0.0001 0.044 Uiso 1 1 calc GR . . . .
C67 C 0.2290(11) 0.9798(7) 0.1731(6) 0.054(3) Uani 1 1 d . . . . .
H67A H 0.1717 0.9727 0.1272 0.081 Uiso 1 1 calc GR . . . .
H67B H 0.2705 1.0436 0.1986 0.081 Uiso 1 1 calc GR . . . .
H67C H 0.1700 0.9562 0.2081 0.081 Uiso 1 1 calc GR . . . .
C68 C 0.7418(9) 0.9795(5) 0.1554(5) 0.0306(19) Uani 1 1 d . . . . .
H68A H 0.7884 0.9672 0.1965 0.046 Uiso 1 1 calc GR . . . .
H68B H 0.7430 1.0437 0.1705 0.046 Uiso 1 1 calc GR . . . .
H68C H 0.7912 0.9619 0.1086 0.046 Uiso 1 1 calc GR . . . .
C69 C 0.4877(8) 0.7632(5) -0.1663(5) 0.0266(17) Uani 1 1 d . . . . .
C70 C 0.6110(9) 0.8948(5) -0.0348(4) 0.0274(18) 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
Rh1 C1 2.056(7) . ?
Rh1 C14 2.045(8) . ?
Rh1 C34 1.885(8) . ?
Rh1 C35 1.915(9) . ?
Fe1 C3 1.992(7) . ?
Fe1 C4 2.023(8) . ?
Fe1 C5 2.047(8) . ?
Fe1 C6 2.062(8) . ?
Fe1 C7 2.020(8) . ?
Fe1 C8 1.946(7) . ?
Fe1 C9 2.019(8) . ?
Fe1 C10 2.058(8) . ?
Fe1 C11 2.076(8) . ?
Fe1 C12 2.032(8) . ?
O1 C34 1.154(10) . ?
O2 C35 1.135(10) . ?
N1 C1 1.306(9) . ?
N1 C8 1.436(9) . ?
N1 C25 1.473(9) . ?
C1 C2 1.568(10) . ?
C2 C3 1.511(10) . ?
C2 C13 1.547(9) . ?
C2 C19 1.561(11) . ?
C3 C4 1.442(11) . ?
C3 C7 1.424(10) . ?
C4 C5 1.433(11) . ?
C5 C6 1.444(12) . ?
C6 C7 1.426(11) . ?
C8 C9 1.424(10) . ?
C8 C12 1.442(11) . ?
C9 C10 1.430(11) . ?
C10 C11 1.393(13) . ?
C11 C12 1.430(11) . ?
C13 C14 1.412(11) . ?
C13 C18 1.407(10) . ?
C14 C15 1.401(10) . ?
C15 C16 1.388(11) . ?
C16 C17 1.389(13) . ?
C17 C18 1.388(10) . ?
C19 C20 1.400(10) . ?
C19 C24 1.400(11) . ?
C20 C21 1.387(12) . ?
C21 C22 1.387(11) . ?
C22 C23 1.396(11) . ?
C23 C24 1.353(12) . ?
C25 C26 1.401(10) . ?
C25 C30 1.412(11) . ?
C26 C27 1.381(11) . ?
C26 C31 1.506(11) . ?
C27 C28 1.404(12) . ?
C28 C29 1.396(11) . ?
C28 C32 1.509(11) . ?
C29 C30 1.390(11) . ?
C30 C33 1.515(10) . ?
Rh2 C36 2.051(8) . ?
Rh2 C49 2.041(8) . ?
Rh2 C69 1.877(9) . ?
Rh2 C70 1.924(8) . ?
Fe2 C38 1.977(8) . ?
Fe2 C39 2.035(8) . ?
Fe2 C40 2.043(8) . ?
Fe2 C41 2.069(8) . ?
Fe2 C42 2.011(8) . ?
Fe2 C43 1.951(8) . ?
Fe2 C44 2.022(8) . ?
Fe2 C45 2.055(8) . ?
Fe2 C46 2.086(8) . ?
Fe2 C47 2.033(8) . ?
O3 C69 1.133(10) . ?
O4 C70 1.120(9) . ?
N2 C36 1.332(10) . ?
N2 C43 1.445(10) . ?
N2 C60 1.479(9) . ?
C36 C37 1.563(10) . ?
C37 C38 1.535(11) . ?
C37 C48 1.541(10) . ?
C37 C54 1.554(11) . ?
C38 C39 1.426(12) . ?
C38 C42 1.432(11) . ?
C39 C40 1.411(12) . ?
C40 C41 1.400(12) . ?
C41 C42 1.446(12) . ?
C43 C44 1.418(12) . ?
C43 C47 1.415(12) . ?
C44 C45 1.431(12) . ?
C45 C46 1.432(14) . ?
C46 C47 1.419(13) . ?
C48 C49 1.409(12) . ?
C48 C53 1.412(11) . ?
C49 C50 1.415(10) . ?
C50 C51 1.377(11) . ?
C51 C52 1.386(13) . ?
C52 C53 1.398(11) . ?
C54 C55 1.395(11) . ?
C54 C59 1.397(11) . ?
C55 C56 1.390(12) . ?
C56 C57 1.390(11) . ?
C57 C58 1.370(11) . ?
C58 C59 1.390(11) . ?
C60 C61 1.380(11) . ?
C60 C65 1.384(11) . ?
C61 C62 1.398(11) . ?
C61 C66 1.504(10) . ?
C62 C63 1.397(11) . ?
C63 C64 1.384(12) . ?
C63 C67 1.503(12) . ?
C64 C65 1.400(12) . ?
C65 C68 1.512(11) . ?

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
C14 Rh1 C1 78.6(3) . . ?
C34 Rh1 C1 168.8(3) . . ?
C34 Rh1 C14 91.8(3) . . ?
C34 Rh1 C35 93.2(3) . . ?
C35 Rh1 C1 97.4(3) . . ?
C35 Rh1 C14 167.3(3) . . ?
C3 Fe1 C4 42.1(3) . . ?
C3 Fe1 C5 70.2(3) . . ?
C3 Fe1 C6 70.1(3) . . ?
C3 Fe1 C7 41.6(3) . . ?
C3 Fe1 C9 107.2(3) . . ?
C3 Fe1 C10 145.4(3) . . ?
C3 Fe1 C11 161.6(3) . . ?
C3 Fe1 C12 120.9(3) . . ?
C4 Fe1 C5 41.2(3) . . ?
C4 Fe1 C6 69.7(3) . . ?
C4 Fe1 C10 170.9(4) . . ?
C4 Fe1 C11 131.6(4) . . ?
C4 Fe1 C12 103.4(3) . . ?
C5 Fe1 C6 41.1(3) . . ?
C5 Fe1 C10 138.2(3) . . ?
C5 Fe1 C11 117.0(3) . . ?
C6 Fe1 C11 127.0(3) . . ?
C7 Fe1 C4 69.6(3) . . ?
C7 Fe1 C5 69.0(3) . . ?
C7 Fe1 C6 40.9(3) . . ?
C7 Fe1 C10 119.4(4) . . ?
C7 Fe1 C11 155.6(3) . . ?
C7 Fe1 C12 160.0(3) . . ?
C8 Fe1 C3 95.0(3) . . ?
C8 Fe1 C4 107.6(3) . . ?
C8 Fe1 C5 145.8(3) . . ?
C8 Fe1 C6 161.0(3) . . ?
C8 Fe1 C7 120.2(3) . . ?
C8 Fe1 C9 42.1(3) . . ?
C8 Fe1 C10 69.6(3) . . ?
C8 Fe1 C11 69.5(3) . . ?
C8 Fe1 C12 42.4(3) . . ?
C9 Fe1 C4 141.7(3) . . ?
C9 Fe1 C5 170.7(3) . . ?
C9 Fe1 C6 129.6(3) . . ?
C9 Fe1 C7 102.9(3) . . ?
C9 Fe1 C10 41.1(3) . . ?
C9 Fe1 C11 68.4(3) . . ?
C9 Fe1 C12 70.3(3) . . ?
C10 Fe1 C6 115.9(3) . . ?
C10 Fe1 C11 39.4(4) . . ?
C12 Fe1 C5 118.8(3) . . ?
C12 Fe1 C6 156.0(3) . . ?
C12 Fe1 C10 68.4(3) . . ?
C12 Fe1 C11 40.7(3) . . ?
C1 N1 C8 130.7(6) . . ?
C1 N1 C25 118.7(6) . . ?
C8 N1 C25 110.5(6) . . ?
N1 C1 Rh1 125.3(5) . . ?
N1 C1 C2 121.6(6) . . ?
C2 C1 Rh1 113.0(5) . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 C13 108.8(6) . . ?
C3 C2 C19 109.3(6) . . ?
C13 C2 C1 102.1(5) . . ?
C13 C2 C19 108.8(6) . . ?
C19 C2 C1 107.4(6) . . ?
C2 C3 Fe1 123.1(5) . . ?
C4 C3 Fe1 70.1(4) . . ?
C4 C3 C2 125.4(7) . . ?
C7 C3 Fe1 70.3(4) . . ?
C7 C3 C2 127.2(7) . . ?
C7 C3 C4 107.3(7) . . ?
C3 C4 Fe1 67.8(4) . . ?
C5 C4 Fe1 70.3(5) . . ?
C5 C4 C3 107.8(7) . . ?
C4 C5 Fe1 68.5(4) . . ?
C4 C5 C6 108.4(8) . . ?
C6 C5 Fe1 70.0(5) . . ?
C5 C6 Fe1 68.9(5) . . ?
C7 C6 Fe1 68.0(4) . . ?
C7 C6 C5 106.8(7) . . ?
C3 C7 Fe1 68.2(4) . . ?
C3 C7 C6 109.7(7) . . ?
C6 C7 Fe1 71.1(5) . . ?
N1 C8 Fe1 123.8(5) . . ?
N1 C8 C12 124.9(7) . . ?
C9 C8 Fe1 71.7(4) . . ?
C9 C8 N1 126.1(7) . . ?
C9 C8 C12 109.0(7) . . ?
C12 C8 Fe1 72.0(4) . . ?
C8 C9 Fe1 66.2(4) . . ?
C8 C9 C10 106.5(7) . . ?
C10 C9 Fe1 70.9(4) . . ?
C9 C10 Fe1 68.0(4) . . ?
C11 C10 Fe1 71.0(4) . . ?
C11 C10 C9 109.3(7) . . ?
C10 C11 Fe1 69.6(5) . . ?
C10 C11 C12 109.1(8) . . ?
C12 C11 Fe1 68.0(4) . . ?
C8 C12 Fe1 65.6(4) . . ?
C11 C12 Fe1 71.3(5) . . ?
C11 C12 C8 106.1(7) . . ?
C14 C13 C2 117.9(6) . . ?
C18 C13 C2 120.8(7) . . ?
C18 C13 C14 121.3(7) . . ?
C13 C14 Rh1 114.8(5) . . ?
C15 C14 Rh1 128.6(6) . . ?
C15 C14 C13 116.3(7) . . ?
C16 C15 C14 123.4(8) . . ?
C15 C16 C17 118.8(7) . . ?
C18 C17 C16 120.5(7) . . ?
C17 C18 C13 119.7(8) . . ?
C20 C19 C2 122.3(7) . . ?
C20 C19 C24 117.1(7) . . ?
C24 C19 C2 120.6(6) . . ?
C21 C20 C19 121.1(8) . . ?
C22 C21 C20 120.5(7) . . ?
C21 C22 C23 118.2(8) . . ?
C24 C23 C22 121.3(8) . . ?
C23 C24 C19 121.7(7) . . ?
C26 C25 N1 119.3(7) . . ?
C26 C25 C30 122.2(7) . . ?
C30 C25 N1 118.5(6) . . ?
C25 C26 C31 121.5(7) . . ?
C27 C26 C25 117.6(7) . . ?
C27 C26 C31 120.8(7) . . ?
C26 C27 C28 122.8(7) . . ?
C27 C28 C32 120.9(8) . . ?
C29 C28 C27 117.4(7) . . ?
C29 C28 C32 121.6(8) . . ?
C30 C29 C28 122.6(8) . . ?
C25 C30 C33 122.4(7) . . ?
C29 C30 C25 117.3(7) . . ?
C29 C30 C33 120.3(7) . . ?
O1 C34 Rh1 178.1(8) . . ?
O2 C35 Rh1 171.1(8) . . ?
C49 Rh2 C36 78.0(3) . . ?
C69 Rh2 C36 170.1(3) . . ?
C69 Rh2 C49 92.4(3) . . ?
C69 Rh2 C70 92.1(4) . . ?
C70 Rh2 C36 97.7(3) . . ?
C70 Rh2 C49 170.8(3) . . ?
C38 Fe2 C39 41.6(3) . . ?
C38 Fe2 C40 69.5(3) . . ?
C38 Fe2 C41 70.4(3) . . ?
C38 Fe2 C42 42.1(3) . . ?
C38 Fe2 C44 106.1(3) . . ?
C38 Fe2 C45 143.9(4) . . ?
C38 Fe2 C46 162.0(4) . . ?
C38 Fe2 C47 121.8(3) . . ?
C39 Fe2 C40 40.5(3) . . ?
C39 Fe2 C41 68.4(3) . . ?
C39 Fe2 C45 118.7(4) . . ?
C39 Fe2 C46 155.3(4) . . ?
C40 Fe2 C41 39.8(3) . . ?
C40 Fe2 C45 117.1(4) . . ?
C40 Fe2 C46 127.2(4) . . ?
C41 Fe2 C46 116.8(4) . . ?
C42 Fe2 C39 69.3(3) . . ?
C42 Fe2 C40 68.4(4) . . ?
C42 Fe2 C41 41.5(3) . . ?
C42 Fe2 C44 140.2(3) . . ?
C42 Fe2 C45 172.0(4) . . ?
C42 Fe2 C46 131.9(4) . . ?
C42 Fe2 C47 104.1(3) . . ?
C43 Fe2 C38 95.6(3) . . ?
C43 Fe2 C39 121.9(3) . . ?
C43 Fe2 C40 162.4(3) . . ?
C43 Fe2 C41 145.2(4) . . ?
C43 Fe2 C42 107.2(3) . . ?
C43 Fe2 C44 41.8(3) . . ?
C43 Fe2 C45 69.3(4) . . ?
C43 Fe2 C46 69.0(4) . . ?
C43 Fe2 C47 41.6(3) . . ?
C44 Fe2 C39 103.5(3) . . ?
C44 Fe2 C40 131.6(4) . . ?
C44 Fe2 C41 171.2(3) . . ?
C44 Fe2 C45 41.1(4) . . ?
C44 Fe2 C46 69.0(4) . . ?
C44 Fe2 C47 69.7(3) . . ?
C45 Fe2 C41 139.1(4) . . ?
C45 Fe2 C46 40.4(4) . . ?
C47 Fe2 C39 161.1(3) . . ?
C47 Fe2 C40 155.1(3) . . ?
C47 Fe2 C41 119.1(3) . . ?
C47 Fe2 C45 68.4(4) . . ?
C47 Fe2 C46 40.3(3) . . ?
C36 N2 C43 130.0(6) . . ?
C36 N2 C60 118.0(6) . . ?
C43 N2 C60 112.0(6) . . ?
N2 C36 Rh2 125.1(6) . . ?
N2 C36 C37 121.1(7) . . ?
C37 C36 Rh2 113.7(5) . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 C48 109.2(6) . . ?
C38 C37 C54 108.4(7) . . ?
C48 C37 C36 101.9(6) . . ?
C48 C37 C54 109.7(6) . . ?
C54 C37 C36 107.2(6) . . ?
C37 C38 Fe2 122.8(5) . . ?
C39 C38 Fe2 71.4(4) . . ?
C39 C38 C37 127.1(7) . . ?
C39 C38 C42 107.1(7) . . ?
C42 C38 Fe2 70.2(4) . . ?
C42 C38 C37 125.7(7) . . ?
C38 C39 Fe2 67.0(4) . . ?
C40 C39 Fe2 70.1(5) . . ?
C40 C39 C38 107.8(8) . . ?
C39 C40 Fe2 69.5(5) . . ?
C41 C40 Fe2 71.1(5) . . ?
C41 C40 C39 110.3(8) . . ?
C40 C41 Fe2 69.1(5) . . ?
C40 C41 C42 106.4(8) . . ?
C42 C41 Fe2 67.1(4) . . ?
C38 C42 Fe2 67.7(4) . . ?
C38 C42 C41 108.3(8) . . ?
C41 C42 Fe2 71.4(5) . . ?
N2 C43 Fe2 123.2(5) . . ?
C44 C43 Fe2 71.8(5) . . ?
C44 C43 N2 125.4(8) . . ?
C47 C43 Fe2 72.3(5) . . ?
C47 C43 N2 124.8(8) . . ?
C47 C43 C44 109.8(8) . . ?
C43 C44 Fe2 66.4(4) . . ?
C43 C44 C45 106.2(8) . . ?
C45 C44 Fe2 70.7(5) . . ?
C44 C45 Fe2 68.2(5) . . ?
C44 C45 C46 108.8(8) . . ?
C46 C45 Fe2 70.9(5) . . ?
C45 C46 Fe2 68.6(5) . . ?
C47 C46 Fe2 67.9(5) . . ?
C47 C46 C45 107.4(8) . . ?
C43 C47 Fe2 66.1(5) . . ?
C43 C47 C46 107.7(8) . . ?
C46 C47 Fe2 71.9(5) . . ?
C49 C48 C37 117.8(7) . . ?
C49 C48 C53 121.5(7) . . ?
C53 C48 C37 120.7(8) . . ?
C48 C49 Rh2 115.1(5) . . ?
C48 C49 C50 116.0(7) . . ?
C50 C49 Rh2 128.6(6) . . ?
C51 C50 C49 123.1(8) . . ?
C50 C51 C52 119.8(7) . . ?
C51 C52 C53 119.9(8) . . ?
C52 C53 C48 119.5(8) . . ?
C55 C54 C37 122.1(7) . . ?
C55 C54 C59 117.8(8) . . ?
C59 C54 C37 120.1(7) . . ?
C56 C55 C54 121.3(8) . . ?
C57 C56 C55 119.7(8) . . ?
C58 C57 C56 119.8(8) . . ?
C57 C58 C59 120.7(8) . . ?
C58 C59 C54 120.8(7) . . ?
C61 C60 N2 117.6(7) . . ?
C61 C60 C65 123.8(7) . . ?
C65 C60 N2 118.2(7) . . ?
C60 C61 C62 117.0(7) . . ?
C60 C61 C66 123.7(7) . . ?
C62 C61 C66 119.3(7) . . ?
C63 C62 C61 122.3(8) . . ?
C62 C63 C67 120.7(8) . . ?
C64 C63 C62 117.3(8) . . ?
C64 C63 C67 122.0(8) . . ?
C63 C64 C65 122.9(7) . . ?
C60 C65 C64 116.5(8) . . ?
C60 C65 C68 124.5(7) . . ?
C64 C65 C68 119.0(7) . . ?
O3 C69 Rh2 179.2(8) . . ?
O4 C70 Rh2 172.4(7) . . ?

_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_sv1216
_database_code_depnum_ccdc_archive 'CCDC 2183338'
loop_
_audit_author_name
_audit_author_address
'Dr. Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 Fe N'
_chemical_formula_sum            'C33 H29 Fe N'
_chemical_formula_weight         495.42
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   24.8763(7)
_cell_length_b                   11.9118(2)
_cell_length_c                   24.1323(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.528(2)
_cell_angle_gamma                90
_cell_volume                     7144.0(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    53248
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.81
_cell_measurement_theta_min      4.00
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.192
_exptl_absorpt_coefficient_mu    5.234
_exptl_absorpt_correction_T_max  0.6929
_exptl_absorpt_correction_T_min  0.0852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 1 0.0460
2 0 -1 0.0500
1 0 2 0.0400
-1 0 -2 0.0330
-5 -3 2 0.2050
3 10 0 0.2710

_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50485
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.673
_diffrn_reflns_theta_min         3.557
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
 1492 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_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                11715
_reflns_number_total             13668
_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 Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         13668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+5.0515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0914
_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 Ternary CH refined with riding coordinates:
 C1(H1), C34(H34), C67(H67)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C52(H52A,H52B), C85(H85A,H85B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48), C50(H50), C56(H56),
  C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64),
 C65(H65), C66(H66), C70(H70), C71(H71), C72(H72), C73(H73), C75(H75), C76(H76),
  C77(H77), C78(H78), C81(H81), C83(H83), C89(H89), C90(H90), C91(H91),
 C92(H92), C93(H93), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C)
;
_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 0.52828(2) 0.00326(2) 0.89027(2) 0.01073(7) Uani 1 1 d . . . . .
N1 N 0.42811(6) 0.04544(12) 0.81938(6) 0.0130(3) Uani 1 1 d . . . . .
C1 C 0.44398(7) 0.16661(14) 0.81867(7) 0.0127(4) Uani 1 1 d . . . . .
H1 H 0.4764 0.1722 0.7971 0.015 Uiso 1 1 calc R U . . .
C2 C 0.45782(7) 0.22026(14) 0.87698(7) 0.0113(3) Uani 1 1 d . . . . .
C3 C 0.50957(7) 0.16680(14) 0.90147(7) 0.0120(3) Uani 1 1 d . . . . .
C4 C 0.51705(7) 0.11122(14) 0.95417(7) 0.0127(3) Uani 1 1 d . . . . .
H4 H 0.4913 0.1052 0.9808 0.015 Uiso 1 1 calc R U . . .
C5 C 0.57021(7) 0.06684(15) 0.95902(8) 0.0152(4) Uani 1 1 d . . . . .
H5 H 0.5849 0.0267 0.9891 0.018 Uiso 1 1 calc R U . . .
C6 C 0.59669(7) 0.09448(15) 0.91019(8) 0.0156(4) Uani 1 1 d . . . . .
H6 H 0.6320 0.0763 0.9027 0.019 Uiso 1 1 calc R U . . .
C7 C 0.55998(7) 0.15495(15) 0.87437(8) 0.0137(4) Uani 1 1 d . . . . .
H7 H 0.5672 0.1823 0.8394 0.016 Uiso 1 1 calc R U . . .
C8 C 0.46640(7) -0.03562(15) 0.83830(7) 0.0134(4) Uani 1 1 d . . . . .
C9 C 0.51587(7) -0.06570(15) 0.81345(8) 0.0145(4) Uani 1 1 d . . . . .
H9 H 0.5281 -0.0385 0.7801 0.017 Uiso 1 1 calc R U . . .
C10 C 0.54278(7) -0.14490(15) 0.84921(8) 0.0161(4) Uani 1 1 d . . . . .
H10 H 0.5760 -0.1778 0.8435 0.019 Uiso 1 1 calc R U . . .
C11 C 0.51015(8) -0.16494(15) 0.89523(8) 0.0165(4) Uani 1 1 d . . . . .
H11 H 0.5184 -0.2130 0.9248 0.020 Uiso 1 1 calc R U . . .
C12 C 0.46293(7) -0.09902(15) 0.88826(7) 0.0140(4) Uani 1 1 d . . . . .
H12 H 0.4346 -0.0973 0.9121 0.017 Uiso 1 1 calc R U . . .
C13 C 0.39390(7) 0.02443(15) 0.77196(7) 0.0128(3) Uani 1 1 d . . . . .
C14 C 0.37507(7) 0.12585(15) 0.74978(8) 0.0139(4) Uani 1 1 d . . . . .
C15 C 0.33963(8) 0.12902(16) 0.70407(8) 0.0178(4) Uani 1 1 d . . . . .
H15 H 0.3275 0.1976 0.6900 0.021 Uiso 1 1 calc R U . . .
C16 C 0.32206(8) 0.02920(17) 0.67915(8) 0.0209(4) Uani 1 1 d . . . . .
C17 C 0.34117(8) -0.07152(16) 0.70198(8) 0.0185(4) Uani 1 1 d . . . . .
H17 H 0.3295 -0.1382 0.6854 0.022 Uiso 1 1 calc R U . . .
C18 C 0.37698(7) -0.07803(15) 0.74856(8) 0.0143(4) Uani 1 1 d . . . . .
C19 C 0.39768(7) 0.22196(15) 0.78391(7) 0.0143(4) Uani 1 1 d . . . . .
H19A H 0.3708 0.2530 0.8075 0.017 Uiso 1 1 calc R U . . .
H19B H 0.4110 0.2810 0.7605 0.017 Uiso 1 1 calc R U . . .
C20 C 0.28341(10) 0.03106(19) 0.62916(10) 0.0321(5) Uani 1 1 d . . . . .
H20A H 0.2528 0.0766 0.6370 0.048 Uiso 1 1 calc R U . . .
H20B H 0.2717 -0.0440 0.6206 0.048 Uiso 1 1 calc R U . . .
H20C H 0.3011 0.0618 0.5980 0.048 Uiso 1 1 calc R U . . .
C21 C 0.39561(8) -0.19207(15) 0.76888(8) 0.0181(4) Uani 1 1 d . . . . .
H21A H 0.4325 -0.2031 0.7600 0.027 Uiso 1 1 calc R U . . .
H21B H 0.3737 -0.2492 0.7512 0.027 Uiso 1 1 calc R U . . .
H21C H 0.3925 -0.1964 0.8083 0.027 Uiso 1 1 calc R U . . .
C22 C 0.41318(7) 0.20875(15) 0.91905(7) 0.0130(4) Uani 1 1 d . . . . .
C23 C 0.36527(7) 0.14901(16) 0.90956(8) 0.0173(4) Uani 1 1 d . . . . .
H23 H 0.3591 0.1114 0.8761 0.021 Uiso 1 1 calc R U . . .
C24 C 0.32658(8) 0.14514(17) 0.94952(9) 0.0225(4) Uani 1 1 d . . . . .
H24 H 0.2946 0.1063 0.9421 0.027 Uiso 1 1 calc R U . . .
C25 C 0.33507(8) 0.19833(18) 0.99995(8) 0.0229(4) Uani 1 1 d . . . . .
H25 H 0.3094 0.1942 1.0268 0.027 Uiso 1 1 calc R U . . .
C26 C 0.38238(8) 0.25801(17) 1.01010(8) 0.0202(4) Uani 1 1 d . . . . .
H26 H 0.3886 0.2939 1.0440 0.024 Uiso 1 1 calc R U . . .
C27 C 0.42050(7) 0.26455(16) 0.96999(8) 0.0158(4) Uani 1 1 d . . . . .
H27 H 0.4515 0.3067 0.9770 0.019 Uiso 1 1 calc R U . . .
C28 C 0.46590(7) 0.34803(15) 0.86564(7) 0.0127(3) Uani 1 1 d . . . . .
C29 C 0.42134(7) 0.41980(15) 0.86398(8) 0.0150(4) Uani 1 1 d . . . . .
H29 H 0.3878 0.3912 0.8722 0.018 Uiso 1 1 calc R U . . .
C30 C 0.42574(8) 0.53254(16) 0.85037(8) 0.0180(4) Uani 1 1 d . . . . .
H30 H 0.3954 0.5781 0.8491 0.022 Uiso 1 1 calc R U . . .
C31 C 0.47565(8) 0.57735(16) 0.83871(8) 0.0178(4) Uani 1 1 d . . . . .
H31 H 0.4788 0.6526 0.8292 0.021 Uiso 1 1 calc R U . . .
C32 C 0.52053(8) 0.50842(16) 0.84145(8) 0.0172(4) Uani 1 1 d . . . . .
H32 H 0.5541 0.5381 0.8345 0.021 Uiso 1 1 calc R U . . .
C33 C 0.51575(7) 0.39507(15) 0.85459(7) 0.0153(4) Uani 1 1 d . . . . .
H33 H 0.5463 0.3499 0.8560 0.018 Uiso 1 1 calc R U . . .
Fe2 Fe 0.14433(2) 0.67480(2) 0.77022(2) 0.01097(7) Uani 1 1 d . . . . .
N2 N 0.24594(6) 0.61753(12) 0.83566(6) 0.0122(3) Uani 1 1 d . . . . .
C34 C 0.22321(7) 0.50185(14) 0.84062(7) 0.0126(4) Uani 1 1 d . . . . .
H34 H 0.1920 0.5078 0.8639 0.015 Uiso 1 1 calc R U . . .
C35 C 0.20312(7) 0.44446(15) 0.78499(7) 0.0122(3) Uani 1 1 d . . . . .
C36 C 0.15264(7) 0.50667(14) 0.76208(7) 0.0120(3) Uani 1 1 d . . . . .
C37 C 0.14589(7) 0.55884(15) 0.70830(7) 0.0125(3) Uani 1 1 d . . . . .
H37 H 0.1703 0.5552 0.6803 0.015 Uiso 1 1 calc R U . . .
C38 C 0.09583(7) 0.61686(15) 0.70495(8) 0.0152(4) Uani 1 1 d . . . . .
H38 H 0.0822 0.6577 0.6746 0.018 Uiso 1 1 calc R U . . .
C39 C 0.07036(7) 0.60166(15) 0.75584(8) 0.0157(4) Uani 1 1 d . . . . .
H39 H 0.0370 0.6303 0.7647 0.019 Uiso 1 1 calc R U . . .
C40 C 0.10508(7) 0.53450(15) 0.79120(8) 0.0139(4) Uani 1 1 d . . . . .
H40 H 0.0981 0.5124 0.8271 0.017 Uiso 1 1 calc R U . . .
C41 C 0.20992(7) 0.70477(14) 0.81850(7) 0.0122(3) Uani 1 1 d . . . . .
C42 C 0.21309(7) 0.76754(15) 0.76839(7) 0.0139(4) Uani 1 1 d . . . . .
H42 H 0.2400 0.7617 0.7429 0.017 Uiso 1 1 calc R U . . .
C43 C 0.16796(8) 0.84052(15) 0.76422(8) 0.0165(4) Uani 1 1 d . . . . .
H43 H 0.1602 0.8908 0.7355 0.020 Uiso 1 1 calc R U . . .
C44 C 0.13652(8) 0.82368(15) 0.81165(8) 0.0168(4) Uani 1 1 d . . . . .
H44 H 0.1046 0.8602 0.8190 0.020 Uiso 1 1 calc R U . . .
C45 C 0.16280(7) 0.74102(15) 0.84570(7) 0.0150(4) Uani 1 1 d . . . . .
H45 H 0.1514 0.7151 0.8796 0.018 Uiso 1 1 calc R U . . .
C46 C 0.28150(7) 0.63486(15) 0.88249(7) 0.0128(3) Uani 1 1 d . . . . .
C47 C 0.29419(7) 0.53229(15) 0.90790(7) 0.0133(4) Uani 1 1 d . . . . .
C48 C 0.32963(7) 0.52582(16) 0.95353(8) 0.0152(4) Uani 1 1 d . . . . .
H48 H 0.3371 0.4569 0.9702 0.018 Uiso 1 1 calc R U . . .
C49 C 0.35416(7) 0.62328(17) 0.97440(8) 0.0175(4) Uani 1 1 d . . . . .
C50 C 0.34164(7) 0.72446(16) 0.94821(8) 0.0162(4) Uani 1 1 d . . . . .
H50 H 0.3581 0.7893 0.9621 0.019 Uiso 1 1 calc R U . . .
C51 C 0.30544(7) 0.73454(15) 0.90195(7) 0.0141(4) Uani 1 1 d . . . . .
C52 C 0.26732(7) 0.43920(15) 0.87487(7) 0.0140(4) Uani 1 1 d . . . . .
H52A H 0.2520 0.3837 0.8990 0.017 Uiso 1 1 calc R U . . .
H52B H 0.2924 0.4026 0.8511 0.017 Uiso 1 1 calc R U . . .
C53 C 0.39355(9) 0.61770(18) 1.02380(9) 0.0262(5) Uani 1 1 d . . . . .
H53A H 0.4132 0.6870 1.0269 0.039 Uiso 1 1 calc R U . . .
H53B H 0.4182 0.5569 1.0190 0.039 Uiso 1 1 calc R U . . .
H53C H 0.3743 0.6057 1.0569 0.039 Uiso 1 1 calc R U . . .
C54 C 0.29599(8) 0.84844(16) 0.87578(8) 0.0179(4) Uani 1 1 d . . . . .
H54A H 0.3024 0.8443 0.8369 0.027 Uiso 1 1 calc R U . . .
H54B H 0.3201 0.9021 0.8932 0.027 Uiso 1 1 calc R U . . .
H54C H 0.2595 0.8712 0.8806 0.027 Uiso 1 1 calc R U . . .
C55 C 0.24387(7) 0.44017(15) 0.73904(7) 0.0125(3) Uani 1 1 d . . . . .
C56 C 0.22910(7) 0.37666(15) 0.69188(8) 0.0151(4) Uani 1 1 d . . . . .
H56 H 0.1956 0.3417 0.6898 0.018 Uiso 1 1 calc R U . . .
C57 C 0.26298(7) 0.36469(16) 0.64836(8) 0.0166(4) Uani 1 1 d . . . . .
H57 H 0.2520 0.3229 0.6173 0.020 Uiso 1 1 calc R U . . .
C58 C 0.31331(7) 0.41508(16) 0.65099(8) 0.0169(4) Uani 1 1 d . . . . .
H58 H 0.3363 0.4070 0.6219 0.020 Uiso 1 1 calc R U . . .
C59 C 0.32890(7) 0.47759(16) 0.69735(8) 0.0181(4) Uani 1 1 d . . . . .
H59 H 0.3627 0.5112 0.6994 0.022 Uiso 1 1 calc R U . . .
C60 C 0.29462(7) 0.49080(15) 0.74104(8) 0.0150(4) Uani 1 1 d . . . . .
H60 H 0.3056 0.5336 0.7717 0.018 Uiso 1 1 calc R U . . .
C61 C 0.19152(7) 0.32106(15) 0.80189(7) 0.0127(4) Uani 1 1 d . . . . .
C62 C 0.14331(8) 0.28868(16) 0.82459(8) 0.0198(4) Uani 1 1 d . . . . .
H62 H 0.1156 0.3407 0.8272 0.024 Uiso 1 1 calc R U . . .
C63 C 0.13613(9) 0.17933(18) 0.84336(9) 0.0274(5) Uani 1 1 d . . . . .
H63 H 0.1036 0.1593 0.8582 0.033 Uiso 1 1 calc R U . . .
C64 C 0.17640(9) 0.10028(16) 0.84031(9) 0.0231(4) Uani 1 1 d . . . . .
H64 H 0.1714 0.0278 0.8535 0.028 Uiso 1 1 calc R U . . .
C65 C 0.22432(8) 0.13042(17) 0.81734(8) 0.0222(4) Uani 1 1 d . . . . .
H65 H 0.2517 0.0778 0.8147 0.027 Uiso 1 1 calc R U . . .
C66 C 0.23157(8) 0.23916(16) 0.79824(8) 0.0176(4) Uani 1 1 d . . . . .
H66 H 0.2639 0.2580 0.7826 0.021 Uiso 1 1 calc R U . . .
Fe3 Fe 0.19261(2) 0.66518(2) 0.55383(2) 0.01192(7) Uani 1 1 d . . . . .
N3 N 0.09239(6) 0.71890(12) 0.48628(6) 0.0139(3) Uani 1 1 d . . . . .
C67 C 0.11119(7) 0.83741(14) 0.48555(7) 0.0125(4) Uani 1 1 d . . . . .
H67 H 0.1431 0.8393 0.4631 0.015 Uiso 1 1 calc R U . . .
C68 C 0.12818(7) 0.88931(14) 0.54342(7) 0.0113(3) Uani 1 1 d . . . . .
C69 C 0.18016(7) 0.83084(15) 0.56526(7) 0.0126(4) Uani 1 1 d . . . . .
C70 C 0.18880(7) 0.77548(15) 0.61784(7) 0.0136(4) Uani 1 1 d . . . . .
H70 H 0.1647 0.7744 0.6462 0.016 Uiso 1 1 calc R U . . .
C71 C 0.24020(7) 0.72257(16) 0.61939(8) 0.0162(4) Uani 1 1 d . . . . .
H71 H 0.2551 0.6804 0.6486 0.019 Uiso 1 1 calc R U . . .
C72 C 0.26474(7) 0.74526(16) 0.56861(8) 0.0169(4) Uani 1 1 d . . . . .
H72 H 0.2986 0.7213 0.5589 0.020 Uiso 1 1 calc R U . . .
C73 C 0.22813(7) 0.81146(15) 0.53505(8) 0.0150(4) Uani 1 1 d . . . . .
H73 H 0.2342 0.8377 0.4996 0.018 Uiso 1 1 calc R U . . .
C74 C 0.12872(7) 0.63276(15) 0.50385(7) 0.0144(4) Uani 1 1 d . . . . .
C75 C 0.17668(8) 0.59797(16) 0.47786(8) 0.0172(4) Uani 1 1 d . . . . .
H75 H 0.1887 0.6238 0.4442 0.021 Uiso 1 1 calc R U . . .
C76 C 0.20260(8) 0.51667(16) 0.51299(8) 0.0200(4) Uani 1 1 d . . . . .
H76 H 0.2350 0.4810 0.5067 0.024 Uiso 1 1 calc R U . . .
C77 C 0.17019(8) 0.49937(16) 0.55951(8) 0.0196(4) Uani 1 1 d . . . . .
H77 H 0.1777 0.4498 0.5886 0.024 Uiso 1 1 calc R U . . .
C78 C 0.12468(8) 0.57042(15) 0.55396(8) 0.0164(4) Uani 1 1 d . . . . .
H78 H 0.0971 0.5756 0.5786 0.020 Uiso 1 1 calc R U . . .
C79 C 0.05477(7) 0.70212(15) 0.44136(7) 0.0131(4) Uani 1 1 d . . . . .
C80 C 0.03842(7) 0.80573(15) 0.41924(7) 0.0137(4) Uani 1 1 d . . . . .
C81 C 0.00019(7) 0.81257(16) 0.37622(8) 0.0160(4) Uani 1 1 d . . . . .
H81 H -0.0101 0.8822 0.3619 0.019 Uiso 1 1 calc R U . . .
C82 C -0.02304(7) 0.71460(17) 0.35430(8) 0.0175(4) Uani 1 1 d . . . . .
C83 C -0.00623(7) 0.61222(16) 0.37679(8) 0.0172(4) Uani 1 1 d . . . . .
H83 H -0.0215 0.5470 0.3619 0.021 Uiso 1 1 calc R U . . .
C84 C 0.03241(7) 0.60167(16) 0.42066(8) 0.0155(4) Uani 1 1 d . . . . .
C85 C 0.06575(7) 0.89879(15) 0.45197(8) 0.0152(4) Uani 1 1 d . . . . .
H85A H 0.0410 0.9348 0.4763 0.018 Uiso 1 1 calc R U . . .
H85B H 0.0803 0.9548 0.4276 0.018 Uiso 1 1 calc R U . . .
C86 C -0.06644(8) 0.72106(18) 0.30843(9) 0.0249(4) Uani 1 1 d . . . . .
H86A H -0.0768 0.6465 0.2972 0.037 Uiso 1 1 calc R U . . .
H86B H -0.0529 0.7608 0.2774 0.037 Uiso 1 1 calc R U . . .
H86C H -0.0971 0.7599 0.3217 0.037 Uiso 1 1 calc R U . . .
C87 C 0.04720(8) 0.48648(16) 0.44245(9) 0.0205(4) Uani 1 1 d . . . . .
H87A H 0.0428 0.4842 0.4818 0.031 Uiso 1 1 calc R U . . .
H87B H 0.0840 0.4705 0.4349 0.031 Uiso 1 1 calc R U . . .
H87C H 0.0242 0.4314 0.4246 0.031 Uiso 1 1 calc R U . . .
C88 C 0.13742(7) 1.01562(15) 0.53110(7) 0.0127(3) Uani 1 1 d . . . . .
C89 C 0.18561(7) 1.05706(16) 0.51139(8) 0.0172(4) Uani 1 1 d . . . . .
H89 H 0.2150 1.0092 0.5089 0.021 Uiso 1 1 calc R U . . .
C90 C 0.19030(8) 1.16860(16) 0.49548(8) 0.0213(4) Uani 1 1 d . . . . .
H90 H 0.2227 1.1944 0.4825 0.026 Uiso 1 1 calc R U . . .
C91 C 0.14722(8) 1.24212(16) 0.49871(8) 0.0217(4) Uani 1 1 d . . . . .
H91 H 0.1503 1.3162 0.4871 0.026 Uiso 1 1 calc R U . . .
C92 C 0.09950(8) 1.20348(16) 0.51957(8) 0.0199(4) Uani 1 1 d . . . . .
H92 H 0.0706 1.2523 0.5229 0.024 Uiso 1 1 calc R U . . .
C93 C 0.09476(7) 1.09210(15) 0.53551(8) 0.0157(4) Uani 1 1 d . . . . .
H93 H 0.0626 1.0674 0.5495 0.019 Uiso 1 1 calc R U . . .
C94 C 0.08512(7) 0.88002(15) 0.58734(7) 0.0132(4) Uani 1 1 d . . . . .
C95 C 0.03590(8) 0.82525(16) 0.57941(8) 0.0188(4) Uani 1 1 d . . . . .
H95 H 0.0276 0.7897 0.5458 0.023 Uiso 1 1 calc R U . . .
C96 C -0.00099(8) 0.82305(17) 0.62113(9) 0.0245(5) Uani 1 1 d . . . . .
H96 H -0.0340 0.7875 0.6148 0.029 Uiso 1 1 calc R U . . .
C97 C 0.01089(8) 0.87317(18) 0.67186(9) 0.0248(5) Uani 1 1 d . . . . .
H97 H -0.0134 0.8694 0.7000 0.030 Uiso 1 1 calc R U . . .
C98 C 0.05938(8) 0.92908(17) 0.68031(8) 0.0210(4) Uani 1 1 d . . . . .
H98 H 0.0676 0.9636 0.7142 0.025 Uiso 1 1 calc R U . . .
C99 C 0.09565(8) 0.93358(16) 0.63827(8) 0.0164(4) Uani 1 1 d . . . . .
H99 H 0.1277 0.9731 0.6441 0.020 Uiso 1 1 calc R U . . .


_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 C3 2.0239(17) . ?
Fe1 C4 2.0367(18) . ?
Fe1 C5 2.0644(18) . ?
Fe1 C6 2.0581(18) . ?
Fe1 C7 2.0151(18) . ?
Fe1 C8 1.9966(18) . ?
Fe1 C9 2.0387(18) . ?
Fe1 C10 2.0634(18) . ?
Fe1 C11 2.0583(18) . ?
Fe1 C12 2.0304(18) . ?
N1 C1 1.497(2) . ?
N1 C8 1.418(2) . ?
N1 C13 1.418(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.570(2) . ?
C1 C19 1.543(2) . ?
C2 C3 1.531(2) . ?
C2 C22 1.543(2) . ?
C2 C28 1.561(2) . ?
C3 C4 1.439(2) . ?
C3 C7 1.447(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.424(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.414(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.425(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.438(2) . ?
C8 C12 1.429(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.426(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.424(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.417(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(3) . ?
C13 C18 1.402(3) . ?
C14 C15 1.382(3) . ?
C14 C19 1.505(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(3) . ?
C16 C17 1.395(3) . ?
C16 C20 1.509(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.405(3) . ?
C18 C21 1.510(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.398(3) . ?
C22 C27 1.402(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(2) . ?
C28 C33 1.397(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(3) . ?
C33 H33 0.9300 . ?
Fe2 C36 2.0238(18) . ?
Fe2 C37 2.0365(18) . ?
Fe2 C38 2.0603(18) . ?
Fe2 C39 2.0515(18) . ?
Fe2 C40 2.0114(18) . ?
Fe2 C41 1.9950(18) . ?
Fe2 C42 2.0383(18) . ?
Fe2 C43 2.0666(18) . ?
Fe2 C44 2.0492(18) . ?
Fe2 C45 2.0192(18) . ?
N2 C34 1.496(2) . ?
N2 C41 1.422(2) . ?
N2 C46 1.419(2) . ?
C34 H34 0.9800 . ?
C34 C35 1.569(2) . ?
C34 C52 1.538(2) . ?
C35 C36 1.540(2) . ?
C35 C55 1.536(2) . ?
C35 C61 1.556(2) . ?
C36 C37 1.442(2) . ?
C36 C40 1.441(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.424(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.418(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.432(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.427(2) . ?
C41 C45 1.435(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.420(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.428(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.423(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.397(3) . ?
C46 C51 1.400(3) . ?
C47 C48 1.382(3) . ?
C47 C52 1.505(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.395(3) . ?
C49 C50 1.390(3) . ?
C49 C53 1.511(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.408(3) . ?
C51 C54 1.511(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.402(3) . ?
C55 C60 1.398(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.383(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.388(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.385(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.394(3) . ?
C60 H60 0.9300 . ?
C61 C62 1.395(3) . ?
C61 C66 1.400(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.393(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.379(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.384(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.389(3) . ?
C66 H66 0.9300 . ?
Fe3 C69 2.0183(18) . ?
Fe3 C70 2.0334(18) . ?
Fe3 C71 2.0512(19) . ?
Fe3 C72 2.0495(19) . ?
Fe3 C73 2.0144(19) . ?
Fe3 C74 1.9899(18) . ?
Fe3 C75 2.0235(19) . ?
Fe3 C76 2.0455(19) . ?
Fe3 C77 2.0585(19) . ?
Fe3 C78 2.0322(19) . ?
N3 C67 1.487(2) . ?
N3 C74 1.420(2) . ?
N3 C79 1.415(2) . ?
C67 H67 0.9800 . ?
C67 C68 1.568(2) . ?
C67 C85 1.545(2) . ?
C68 C69 1.541(2) . ?
C68 C88 1.553(2) . ?
C68 C94 1.544(2) . ?
C69 C70 1.438(2) . ?
C69 C73 1.444(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.425(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.419(3) . ?
C72 H72 0.9300 . ?
C72 C73 1.429(3) . ?
C73 H73 0.9300 . ?
C74 C75 1.433(3) . ?
C74 C78 1.426(3) . ?
C75 H75 0.9300 . ?
C75 C76 1.423(3) . ?
C76 H76 0.9300 . ?
C76 C77 1.426(3) . ?
C77 H77 0.9300 . ?
C77 C78 1.415(3) . ?
C78 H78 0.9300 . ?
C79 C80 1.398(3) . ?
C79 C84 1.402(3) . ?
C80 C81 1.379(3) . ?
C80 C85 1.506(2) . ?
C81 H81 0.9300 . ?
C81 C82 1.396(3) . ?
C82 C83 1.392(3) . ?
C82 C86 1.514(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.404(3) . ?
C84 C87 1.509(3) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C89 1.399(3) . ?
C88 C93 1.406(3) . ?
C89 H89 0.9300 . ?
C89 C90 1.389(3) . ?
C90 H90 0.9300 . ?
C90 C91 1.389(3) . ?
C91 H91 0.9300 . ?
C91 C92 1.388(3) . ?
C92 H92 0.9300 . ?
C92 C93 1.388(3) . ?
C93 H93 0.9300 . ?
C94 C95 1.393(3) . ?
C94 C99 1.399(3) . ?
C95 H95 0.9300 . ?
C95 C96 1.392(3) . ?
C96 H96 0.9300 . ?
C96 C97 1.382(3) . ?
C97 H97 0.9300 . ?
C97 C98 1.385(3) . ?
C98 H98 0.9300 . ?
C98 C99 1.388(3) . ?
C99 H99 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C4 41.50(7) . . ?
C3 Fe1 C5 69.54(7) . . ?
C3 Fe1 C6 69.71(7) . . ?
C3 Fe1 C9 118.87(7) . . ?
C3 Fe1 C10 159.00(8) . . ?
C3 Fe1 C11 151.27(8) . . ?
C3 Fe1 C12 113.09(7) . . ?
C4 Fe1 C5 40.63(7) . . ?
C4 Fe1 C6 68.24(7) . . ?
C4 Fe1 C9 157.31(7) . . ?
C4 Fe1 C10 159.44(8) . . ?
C4 Fe1 C11 122.20(8) . . ?
C6 Fe1 C5 40.11(7) . . ?
C6 Fe1 C10 113.80(7) . . ?
C6 Fe1 C11 132.95(8) . . ?
C7 Fe1 C3 41.97(7) . . ?
C7 Fe1 C4 69.26(7) . . ?
C7 Fe1 C5 68.65(7) . . ?
C7 Fe1 C6 40.94(7) . . ?
C7 Fe1 C9 103.48(7) . . ?
C7 Fe1 C10 126.68(8) . . ?
C7 Fe1 C11 166.53(8) . . ?
C7 Fe1 C12 148.56(7) . . ?
C8 Fe1 C3 97.57(7) . . ?
C8 Fe1 C4 119.63(7) . . ?
C8 Fe1 C5 159.74(7) . . ?
C8 Fe1 C6 151.15(8) . . ?
C8 Fe1 C7 112.69(7) . . ?
C8 Fe1 C9 41.73(7) . . ?
C8 Fe1 C10 69.29(7) . . ?
C8 Fe1 C11 69.26(7) . . ?
C8 Fe1 C12 41.55(7) . . ?
C9 Fe1 C5 158.36(7) . . ?
C9 Fe1 C6 121.05(7) . . ?
C9 Fe1 C10 40.67(7) . . ?
C9 Fe1 C11 68.65(7) . . ?
C10 Fe1 C5 127.36(7) . . ?
C11 Fe1 C5 114.49(7) . . ?
C11 Fe1 C10 40.43(8) . . ?
C12 Fe1 C4 105.10(7) . . ?
C12 Fe1 C5 127.95(7) . . ?
C12 Fe1 C6 167.23(7) . . ?
C12 Fe1 C9 69.37(7) . . ?
C12 Fe1 C10 68.42(7) . . ?
C12 Fe1 C11 40.54(7) . . ?
C8 N1 C1 119.11(14) . . ?
C13 N1 C1 108.08(14) . . ?
C13 N1 C8 120.70(15) . . ?
N1 C1 H1 107.1 . . ?
N1 C1 C2 115.46(14) . . ?
N1 C1 C19 103.14(14) . . ?
C2 C1 H1 107.1 . . ?
C19 C1 H1 107.1 . . ?
C19 C1 C2 116.25(14) . . ?
C3 C2 C1 108.91(14) . . ?
C3 C2 C22 109.04(14) . . ?
C3 C2 C28 111.13(14) . . ?
C22 C2 C1 114.70(14) . . ?
C22 C2 C28 107.70(14) . . ?
C28 C2 C1 105.33(14) . . ?
C2 C3 Fe1 122.89(12) . . ?
C4 C3 Fe1 69.73(10) . . ?
C4 C3 C2 127.32(15) . . ?
C4 C3 C7 105.90(15) . . ?
C7 C3 Fe1 68.69(10) . . ?
C7 C3 C2 126.65(16) . . ?
Fe1 C4 H4 126.6 . . ?
C3 C4 Fe1 68.77(10) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 Fe1 70.73(10) . . ?
C5 C4 C3 109.08(16) . . ?
C5 C4 H4 125.5 . . ?
Fe1 C5 H5 127.3 . . ?
C4 C5 Fe1 68.64(10) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 Fe1 69.70(10) . . ?
C6 C5 C4 108.06(16) . . ?
C6 C5 H5 126.0 . . ?
Fe1 C6 H6 127.6 . . ?
C5 C6 Fe1 70.18(10) . . ?
C5 C6 H6 125.9 . . ?
C5 C6 C7 108.29(16) . . ?
C7 C6 Fe1 67.91(10) . . ?
C7 C6 H6 125.9 . . ?
Fe1 C7 H7 125.4 . . ?
C3 C7 Fe1 69.34(10) . . ?
C3 C7 H7 125.7 . . ?
C6 C7 Fe1 71.15(10) . . ?
C6 C7 C3 108.67(16) . . ?
C6 C7 H7 125.7 . . ?
N1 C8 Fe1 122.19(12) . . ?
N1 C8 C9 127.64(16) . . ?
N1 C8 C12 124.55(16) . . ?
C9 C8 Fe1 70.70(10) . . ?
C12 C8 Fe1 70.49(10) . . ?
C12 C8 C9 107.76(16) . . ?
Fe1 C9 H9 127.1 . . ?
C8 C9 Fe1 67.57(10) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 Fe1 70.60(10) . . ?
C10 C9 C8 107.46(16) . . ?
C10 C9 H9 126.3 . . ?
Fe1 C10 H10 127.4 . . ?
C9 C10 Fe1 68.73(10) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 Fe1 69.59(10) . . ?
C11 C10 C9 108.32(16) . . ?
C11 C10 H10 125.8 . . ?
Fe1 C11 H11 127.0 . . ?
C10 C11 Fe1 69.97(10) . . ?
C10 C11 H11 125.9 . . ?
C12 C11 Fe1 68.67(10) . . ?
C12 C11 C10 108.22(16) . . ?
C12 C11 H11 125.9 . . ?
Fe1 C12 H12 126.9 . . ?
C8 C12 Fe1 67.96(10) . . ?
C8 C12 H12 125.9 . . ?
C11 C12 Fe1 70.79(10) . . ?
C11 C12 C8 108.21(16) . . ?
C11 C12 H12 125.9 . . ?
C14 C13 N1 109.67(15) . . ?
C14 C13 C18 120.66(16) . . ?
C18 C13 N1 129.62(16) . . ?
C13 C14 C19 109.74(15) . . ?
C15 C14 C13 121.47(17) . . ?
C15 C14 C19 128.76(17) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.87(17) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 117.92(17) . . ?
C15 C16 C20 120.60(18) . . ?
C17 C16 C20 121.48(18) . . ?
C16 C17 H17 118.1 . . ?
C16 C17 C18 123.80(18) . . ?
C18 C17 H17 118.1 . . ?
C13 C18 C17 116.28(16) . . ?
C13 C18 C21 124.76(16) . . ?
C17 C18 C21 118.95(16) . . ?
C1 C19 H19A 111.2 . . ?
C1 C19 H19B 111.2 . . ?
C14 C19 C1 102.98(14) . . ?
C14 C19 H19A 111.2 . . ?
C14 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C2 124.77(16) . . ?
C23 C22 C27 117.50(16) . . ?
C27 C22 C2 117.72(16) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.89(18) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.78(19) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.11(18) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.43(19) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.25(18) . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C2 119.53(16) . . ?
C33 C28 C2 123.14(16) . . ?
C33 C28 C29 117.27(16) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.83(17) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.96(17) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.17(17) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.58(18) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.4 . . ?
C32 C33 C28 121.16(17) . . ?
C32 C33 H33 119.4 . . ?
C36 Fe2 C37 41.61(7) . . ?
C36 Fe2 C38 69.71(7) . . ?
C36 Fe2 C39 70.01(7) . . ?
C36 Fe2 C42 116.41(7) . . ?
C36 Fe2 C43 155.22(7) . . ?
C36 Fe2 C44 156.35(7) . . ?
C37 Fe2 C38 40.66(7) . . ?
C37 Fe2 C39 68.53(7) . . ?
C37 Fe2 C42 107.97(7) . . ?
C37 Fe2 C43 125.58(7) . . ?
C37 Fe2 C44 161.85(7) . . ?
C38 Fe2 C43 115.16(7) . . ?
C39 Fe2 C38 40.34(7) . . ?
C39 Fe2 C43 130.51(8) . . ?
C40 Fe2 C36 41.84(7) . . ?
C40 Fe2 C37 69.29(7) . . ?
C40 Fe2 C38 68.89(7) . . ?
C40 Fe2 C39 41.25(7) . . ?
C40 Fe2 C42 150.79(7) . . ?
C40 Fe2 C43 162.55(7) . . ?
C40 Fe2 C44 122.60(8) . . ?
C40 Fe2 C45 101.02(7) . . ?
C41 Fe2 C36 98.59(7) . . ?
C41 Fe2 C37 120.55(7) . . ?
C41 Fe2 C38 160.51(7) . . ?
C41 Fe2 C39 151.55(7) . . ?
C41 Fe2 C40 113.28(7) . . ?
C41 Fe2 C42 41.42(7) . . ?
C41 Fe2 C43 69.03(7) . . ?
C41 Fe2 C44 69.69(7) . . ?
C41 Fe2 C45 41.89(7) . . ?
C42 Fe2 C38 128.95(7) . . ?
C42 Fe2 C39 166.84(7) . . ?
C42 Fe2 C43 40.47(7) . . ?
C42 Fe2 C44 68.85(7) . . ?
C44 Fe2 C38 126.72(7) . . ?
C44 Fe2 C39 110.27(8) . . ?
C44 Fe2 C43 40.61(8) . . ?
C45 Fe2 C36 117.00(7) . . ?
C45 Fe2 C37 156.33(7) . . ?
C45 Fe2 C38 157.32(8) . . ?
C45 Fe2 C39 119.02(7) . . ?
C45 Fe2 C42 69.52(7) . . ?
C45 Fe2 C43 68.65(7) . . ?
C45 Fe2 C44 40.93(7) . . ?
C41 N2 C34 117.45(14) . . ?
C46 N2 C34 107.14(14) . . ?
C46 N2 C41 119.23(14) . . ?
N2 C34 H34 106.9 . . ?
N2 C34 C35 116.11(14) . . ?
N2 C34 C52 103.10(14) . . ?
C35 C34 H34 106.9 . . ?
C52 C34 H34 106.9 . . ?
C52 C34 C35 116.19(14) . . ?
C36 C35 C34 108.75(14) . . ?
C36 C35 C61 113.02(14) . . ?
C55 C35 C34 115.92(14) . . ?
C55 C35 C36 108.10(14) . . ?
C55 C35 C61 107.08(14) . . ?
C61 C35 C34 104.07(13) . . ?
C35 C36 Fe2 121.78(12) . . ?
C37 C36 Fe2 69.67(10) . . ?
C37 C36 C35 126.24(15) . . ?
C40 C36 Fe2 68.62(10) . . ?
C40 C36 C35 127.58(16) . . ?
C40 C36 C37 105.92(15) . . ?
Fe2 C37 H37 126.8 . . ?
C36 C37 Fe2 68.72(10) . . ?
C36 C37 H37 125.5 . . ?
C38 C37 Fe2 70.57(10) . . ?
C38 C37 C36 109.09(15) . . ?
C38 C37 H37 125.5 . . ?
Fe2 C38 H38 127.4 . . ?
C37 C38 Fe2 68.77(10) . . ?
C37 C38 H38 125.9 . . ?
C39 C38 Fe2 69.49(10) . . ?
C39 C38 C37 108.18(16) . . ?
C39 C38 H38 125.9 . . ?
Fe2 C39 H39 127.4 . . ?
C38 C39 Fe2 70.16(10) . . ?
C38 C39 H39 126.1 . . ?
C38 C39 C40 107.86(16) . . ?
C40 C39 Fe2 67.87(10) . . ?
C40 C39 H39 126.1 . . ?
Fe2 C40 H40 125.6 . . ?
C36 C40 Fe2 69.54(10) . . ?
C36 C40 H40 125.5 . . ?
C39 C40 Fe2 70.88(10) . . ?
C39 C40 C36 108.94(16) . . ?
C39 C40 H40 125.5 . . ?
N2 C41 Fe2 121.87(12) . . ?
N2 C41 C42 124.91(16) . . ?
N2 C41 C45 127.14(16) . . ?
C42 C41 Fe2 70.92(10) . . ?
C42 C41 C45 107.86(16) . . ?
C45 C41 Fe2 69.96(10) . . ?
Fe2 C42 H42 127.0 . . ?
C41 C42 Fe2 67.66(10) . . ?
C41 C42 H42 126.0 . . ?
C43 C42 Fe2 70.84(11) . . ?
C43 C42 C41 107.93(16) . . ?
C43 C42 H42 126.0 . . ?
Fe2 C43 H43 128.1 . . ?
C42 C43 Fe2 68.69(10) . . ?
C42 C43 H43 125.8 . . ?
C42 C43 C44 108.44(16) . . ?
C44 C43 Fe2 69.04(10) . . ?
C44 C43 H43 125.8 . . ?
Fe2 C44 H44 126.7 . . ?
C43 C44 Fe2 70.35(10) . . ?
C43 C44 H44 126.1 . . ?
C45 C44 Fe2 68.40(10) . . ?
C45 C44 C43 107.82(16) . . ?
C45 C44 H44 126.1 . . ?
Fe2 C45 H45 126.7 . . ?
C41 C45 Fe2 68.16(10) . . ?
C41 C45 H45 126.0 . . ?
C44 C45 Fe2 70.67(10) . . ?
C44 C45 C41 107.93(16) . . ?
C44 C45 H45 126.0 . . ?
C47 C46 N2 110.07(15) . . ?
C47 C46 C51 120.66(16) . . ?
C51 C46 N2 129.15(16) . . ?
C46 C47 C52 108.99(15) . . ?
C48 C47 C46 121.50(17) . . ?
C48 C47 C52 129.33(17) . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.65(18) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C53 120.42(18) . . ?
C50 C49 C48 118.14(17) . . ?
C50 C49 C53 121.43(18) . . ?
C49 C50 H50 118.1 . . ?
C49 C50 C51 123.85(17) . . ?
C51 C50 H50 118.1 . . ?
C46 C51 C50 116.19(17) . . ?
C46 C51 C54 124.43(16) . . ?
C50 C51 C54 119.36(16) . . ?
C34 C52 H52A 111.3 . . ?
C34 C52 H52B 111.3 . . ?
C47 C52 C34 102.53(14) . . ?
C47 C52 H52A 111.3 . . ?
C47 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C35 116.51(15) . . ?
C60 C55 C35 125.77(16) . . ?
C60 C55 C56 117.69(16) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.70(17) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 119.98(18) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.30(17) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.86(17) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 H60 119.8 . . ?
C59 C60 C55 120.46(17) . . ?
C59 C60 H60 119.8 . . ?
C62 C61 C35 122.47(16) . . ?
C62 C61 C66 117.30(17) . . ?
C66 C61 C35 120.07(16) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.74(18) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.13(19) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 120.5 . . ?
C63 C64 C65 119.00(18) . . ?
C65 C64 H64 120.5 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.10(19) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 119.1 . . ?
C65 C66 C61 121.71(18) . . ?
C65 C66 H66 119.1 . . ?
C69 Fe3 C70 41.56(7) . . ?
C69 Fe3 C71 69.85(7) . . ?
C69 Fe3 C72 70.09(7) . . ?
C69 Fe3 C75 119.05(8) . . ?
C69 Fe3 C76 159.08(8) . . ?
C69 Fe3 C77 152.30(8) . . ?
C69 Fe3 C78 114.22(7) . . ?
C70 Fe3 C71 40.82(7) . . ?
C70 Fe3 C72 68.70(7) . . ?
C70 Fe3 C76 159.32(8) . . ?
C70 Fe3 C77 123.20(8) . . ?
C71 Fe3 C77 114.66(8) . . ?
C72 Fe3 C71 40.49(7) . . ?
C72 Fe3 C77 132.27(8) . . ?
C73 Fe3 C69 41.97(7) . . ?
C73 Fe3 C70 69.36(7) . . ?
C73 Fe3 C71 68.97(7) . . ?
C73 Fe3 C72 41.16(7) . . ?
C73 Fe3 C75 102.05(8) . . ?
C73 Fe3 C76 125.16(8) . . ?
C73 Fe3 C77 165.41(8) . . ?
C73 Fe3 C78 148.63(8) . . ?
C74 Fe3 C69 98.59(7) . . ?
C74 Fe3 C70 121.54(7) . . ?
C74 Fe3 C71 161.90(7) . . ?
C74 Fe3 C72 149.94(8) . . ?
C74 Fe3 C73 112.22(8) . . ?
C74 Fe3 C75 41.84(7) . . ?
C74 Fe3 C76 69.57(8) . . ?
C74 Fe3 C77 69.07(7) . . ?
C74 Fe3 C78 41.52(7) . . ?
C75 Fe3 C70 158.46(8) . . ?
C75 Fe3 C71 156.06(8) . . ?
C75 Fe3 C72 118.48(8) . . ?
C75 Fe3 C76 40.93(8) . . ?
C75 Fe3 C77 68.77(8) . . ?
C75 Fe3 C78 69.64(8) . . ?
C76 Fe3 C71 125.56(8) . . ?
C76 Fe3 C72 111.24(8) . . ?
C76 Fe3 C77 40.65(8) . . ?
C78 Fe3 C70 106.93(7) . . ?
C78 Fe3 C71 129.47(8) . . ?
C78 Fe3 C72 168.49(7) . . ?
C78 Fe3 C76 68.85(8) . . ?
C78 Fe3 C77 40.47(8) . . ?
C74 N3 C67 119.55(14) . . ?
C79 N3 C67 108.83(14) . . ?
C79 N3 C74 121.18(15) . . ?
N3 C67 H67 106.9 . . ?
N3 C67 C68 115.86(14) . . ?
N3 C67 C85 103.43(14) . . ?
C68 C67 H67 106.9 . . ?
C85 C67 H67 106.9 . . ?
C85 C67 C68 116.28(14) . . ?
C69 C68 C67 108.40(14) . . ?
C69 C68 C88 111.99(14) . . ?
C69 C68 C94 109.26(14) . . ?
C88 C68 C67 104.35(13) . . ?
C94 C68 C67 114.53(14) . . ?
C94 C68 C88 108.29(14) . . ?
C68 C69 Fe3 121.77(12) . . ?
C70 C69 Fe3 69.78(10) . . ?
C70 C69 C68 126.85(16) . . ?
C70 C69 C73 106.11(15) . . ?
C73 C69 Fe3 68.87(10) . . ?
C73 C69 C68 126.80(16) . . ?
Fe3 C70 H70 127.2 . . ?
C69 C70 Fe3 68.66(10) . . ?
C69 C70 H70 125.5 . . ?
C71 C70 Fe3 70.26(10) . . ?
C71 C70 C69 108.98(16) . . ?
C71 C70 H70 125.5 . . ?
Fe3 C71 H71 127.1 . . ?
C70 C71 Fe3 68.92(10) . . ?
C70 C71 H71 125.9 . . ?
C72 C71 Fe3 69.69(11) . . ?
C72 C71 C70 108.23(16) . . ?
C72 C71 H71 125.9 . . ?
Fe3 C72 H72 127.6 . . ?
C71 C72 Fe3 69.82(11) . . ?
C71 C72 H72 126.1 . . ?
C71 C72 C73 107.88(16) . . ?
C73 C72 Fe3 68.10(10) . . ?
C73 C72 H72 126.1 . . ?
Fe3 C73 H73 126.1 . . ?
C69 C73 Fe3 69.16(10) . . ?
C69 C73 H73 125.6 . . ?
C72 C73 Fe3 70.74(11) . . ?
C72 C73 C69 108.80(16) . . ?
C72 C73 H73 125.6 . . ?
N3 C74 Fe3 121.44(12) . . ?
N3 C74 C75 127.54(17) . . ?
N3 C74 C78 124.18(16) . . ?
C75 C74 Fe3 70.34(11) . . ?
C78 C74 Fe3 70.83(11) . . ?
C78 C74 C75 108.16(16) . . ?
Fe3 C75 H75 127.1 . . ?
C74 C75 Fe3 67.83(10) . . ?
C74 C75 H75 126.3 . . ?
C76 C75 Fe3 70.36(11) . . ?
C76 C75 C74 107.47(17) . . ?
C76 C75 H75 126.3 . . ?
Fe3 C76 H76 126.7 . . ?
C75 C76 Fe3 68.71(11) . . ?
C75 C76 H76 126.0 . . ?
C75 C76 C77 108.08(17) . . ?
C77 C76 Fe3 70.16(11) . . ?
C77 C76 H76 126.0 . . ?
Fe3 C77 H77 127.9 . . ?
C76 C77 Fe3 69.18(11) . . ?
C76 C77 H77 125.8 . . ?
C78 C77 Fe3 68.76(11) . . ?
C78 C77 C76 108.48(17) . . ?
C78 C77 H77 125.8 . . ?
Fe3 C78 H78 127.0 . . ?
C74 C78 Fe3 67.65(10) . . ?
C74 C78 H78 126.1 . . ?
C77 C78 Fe3 70.76(11) . . ?
C77 C78 C74 107.79(17) . . ?
C77 C78 H78 126.1 . . ?
C80 C79 N3 109.84(15) . . ?
C80 C79 C84 120.87(16) . . ?
C84 C79 N3 129.21(17) . . ?
C79 C80 C85 109.41(15) . . ?
C81 C80 C79 121.27(17) . . ?
C81 C80 C85 129.19(17) . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.74(18) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 C86 120.30(18) . . ?
C83 C82 C81 118.21(17) . . ?
C83 C82 C86 121.47(17) . . ?
C82 C83 H83 118.1 . . ?
C82 C83 C84 123.81(17) . . ?
C84 C83 H83 118.1 . . ?
C79 C84 C83 116.10(17) . . ?
C79 C84 C87 124.40(17) . . ?
C83 C84 C87 119.50(17) . . ?
C67 C85 H85A 111.1 . . ?
C67 C85 H85B 111.1 . . ?
C80 C85 C67 103.28(14) . . ?
C80 C85 H85A 111.1 . . ?
C80 C85 H85B 111.1 . . ?
H85A C85 H85B 109.1 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C68 122.90(16) . . ?
C89 C88 C93 117.26(17) . . ?
C93 C88 C68 119.65(16) . . ?
C88 C89 H89 119.5 . . ?
C90 C89 C88 120.99(18) . . ?
C90 C89 H89 119.5 . . ?
C89 C90 H90 119.6 . . ?
C91 C90 C89 120.87(18) . . ?
C91 C90 H90 119.6 . . ?
C90 C91 H91 120.5 . . ?
C92 C91 C90 119.05(18) . . ?
C92 C91 H91 120.5 . . ?
C91 C92 H92 119.9 . . ?
C93 C92 C91 120.13(18) . . ?
C93 C92 H92 119.9 . . ?
C88 C93 H93 119.2 . . ?
C92 C93 C88 121.65(17) . . ?
C92 C93 H93 119.2 . . ?
C95 C94 C68 124.85(16) . . ?
C95 C94 C99 117.62(17) . . ?
C99 C94 C68 117.50(16) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 C94 120.85(19) . . ?
C96 C95 H95 119.6 . . ?
C95 C96 H96 119.6 . . ?
C97 C96 C95 120.70(19) . . ?
C97 C96 H96 119.6 . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119.26(18) . . ?
C98 C97 H97 120.4 . . ?
C97 C98 H98 120.0 . . ?
C97 C98 C99 120.06(19) . . ?
C99 C98 H98 120.0 . . ?
C94 C99 H99 119.3 . . ?
C98 C99 C94 121.45(19) . . ?
C98 C99 H99 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C3 C4 C5 59.40(12) . . . . ?
Fe1 C3 C7 C6 -60.54(12) . . . . ?
Fe1 C4 C5 C6 58.71(13) . . . . ?
Fe1 C5 C6 C7 57.32(12) . . . . ?
Fe1 C6 C7 C3 59.41(12) . . . . ?
Fe1 C8 C9 C10 59.56(12) . . . . ?
Fe1 C8 C12 C11 -59.55(13) . . . . ?
Fe1 C9 C10 C11 58.47(13) . . . . ?
Fe1 C10 C11 C12 58.16(13) . . . . ?
Fe1 C11 C12 C8 57.80(12) . . . . ?
N1 C1 C2 C3 67.50(18) . . . . ?
N1 C1 C2 C22 -55.0(2) . . . . ?
N1 C1 C2 C28 -173.22(14) . . . . ?
N1 C1 C19 C14 -23.41(17) . . . . ?
N1 C8 C9 Fe1 116.28(18) . . . . ?
N1 C8 C9 C10 175.85(17) . . . . ?
N1 C8 C12 Fe1 -116.25(17) . . . . ?
N1 C8 C12 C11 -175.80(16) . . . . ?
N1 C13 C14 C15 -178.16(16) . . . . ?
N1 C13 C14 C19 0.0(2) . . . . ?
N1 C13 C18 C17 177.95(17) . . . . ?
N1 C13 C18 C21 -3.8(3) . . . . ?
C1 N1 C8 Fe1 24.6(2) . . . . ?
C1 N1 C8 C9 -65.0(2) . . . . ?
C1 N1 C8 C12 111.97(19) . . . . ?
C1 N1 C13 C14 -16.08(19) . . . . ?
C1 N1 C13 C18 166.46(18) . . . . ?
C1 C2 C3 Fe1 -35.72(19) . . . . ?
C1 C2 C3 C4 -124.24(18) . . . . ?
C1 C2 C3 C7 50.9(2) . . . . ?
C1 C2 C22 C23 4.7(2) . . . . ?
C1 C2 C22 C27 -173.63(15) . . . . ?
C1 C2 C28 C29 86.63(19) . . . . ?
C1 C2 C28 C33 -90.64(19) . . . . ?
C2 C1 C19 C14 -150.80(15) . . . . ?
C2 C3 C4 Fe1 116.51(17) . . . . ?
C2 C3 C4 C5 175.91(16) . . . . ?
C2 C3 C7 Fe1 -115.86(17) . . . . ?
C2 C3 C7 C6 -176.40(16) . . . . ?
C2 C22 C23 C24 -178.55(17) . . . . ?
C2 C22 C27 C26 -179.73(16) . . . . ?
C2 C28 C29 C30 -175.58(17) . . . . ?
C2 C28 C33 C32 176.14(17) . . . . ?
C3 C2 C22 C23 -117.76(19) . . . . ?
C3 C2 C22 C27 63.95(19) . . . . ?
C3 C2 C28 C29 -155.58(16) . . . . ?
C3 C2 C28 C33 27.2(2) . . . . ?
C3 C4 C5 Fe1 -58.21(12) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C3 C7 Fe1 60.15(11) . . . . ?
C4 C3 C7 C6 -0.39(19) . . . . ?
C4 C5 C6 Fe1 -58.05(12) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 Fe1 -58.71(13) . . . . ?
C5 C6 C7 C3 0.7(2) . . . . ?
C7 C3 C4 Fe1 -59.47(11) . . . . ?
C7 C3 C4 C5 -0.07(19) . . . . ?
C8 N1 C1 C2 -64.6(2) . . . . ?
C8 N1 C1 C19 167.50(15) . . . . ?
C8 N1 C13 C14 -158.18(16) . . . . ?
C8 N1 C13 C18 24.4(3) . . . . ?
C8 C9 C10 Fe1 -57.66(12) . . . . ?
C8 C9 C10 C11 0.8(2) . . . . ?
C9 C8 C12 Fe1 61.21(12) . . . . ?
C9 C8 C12 C11 1.7(2) . . . . ?
C9 C10 C11 Fe1 -57.94(13) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 Fe1 -58.96(13) . . . . ?
C10 C11 C12 C8 -1.2(2) . . . . ?
C12 C8 C9 Fe1 -61.07(12) . . . . ?
C12 C8 C9 C10 -1.5(2) . . . . ?
C13 N1 C1 C2 152.59(14) . . . . ?
C13 N1 C1 C19 24.69(17) . . . . ?
C13 N1 C8 Fe1 162.65(13) . . . . ?
C13 N1 C8 C9 73.1(2) . . . . ?
C13 N1 C8 C12 -110.0(2) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C13 C14 C19 C1 15.16(19) . . . . ?
C14 C13 C18 C17 0.7(3) . . . . ?
C14 C13 C18 C21 179.02(17) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C14 C15 C16 C20 -179.93(19) . . . . ?
C15 C14 C19 C1 -166.82(18) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C17 C18 C13 -0.6(3) . . . . ?
C16 C17 C18 C21 -178.95(18) . . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?
C18 C13 C14 C19 177.76(16) . . . . ?
C19 C1 C2 C3 -171.47(14) . . . . ?
C19 C1 C2 C22 66.0(2) . . . . ?
C19 C1 C2 C28 -52.19(19) . . . . ?
C19 C14 C15 C16 -177.91(18) . . . . ?
C20 C16 C17 C18 -179.7(2) . . . . ?
C22 C2 C3 Fe1 90.11(16) . . . . ?
C22 C2 C3 C4 1.6(2) . . . . ?
C22 C2 C3 C7 176.77(16) . . . . ?
C22 C2 C28 C29 -36.2(2) . . . . ?
C22 C2 C28 C33 146.52(17) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C23 C22 C27 C26 1.9(3) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C26 C27 C22 -1.9(3) . . . . ?
C27 C22 C23 C24 -0.3(3) . . . . ?
C28 C2 C3 Fe1 -151.32(12) . . . . ?
C28 C2 C3 C4 120.16(18) . . . . ?
C28 C2 C3 C7 -64.7(2) . . . . ?
C28 C2 C22 C23 121.55(18) . . . . ?
C28 C2 C22 C27 -56.7(2) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C29 C28 C33 C32 -1.2(3) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C30 C31 C32 C33 1.3(3) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?
C33 C28 C29 C30 1.9(3) . . . . ?
Fe2 C36 C37 C38 -59.17(13) . . . . ?
Fe2 C36 C40 C39 60.15(13) . . . . ?
Fe2 C37 C38 C39 -58.45(13) . . . . ?
Fe2 C38 C39 C40 -57.53(12) . . . . ?
Fe2 C39 C40 C36 -59.32(12) . . . . ?
Fe2 C41 C42 C43 59.61(13) . . . . ?
Fe2 C41 C45 C44 -59.69(13) . . . . ?
Fe2 C42 C43 C44 57.67(13) . . . . ?
Fe2 C43 C44 C45 58.31(12) . . . . ?
Fe2 C44 C45 C41 58.13(12) . . . . ?
N2 C34 C35 C36 -68.74(18) . . . . ?
N2 C34 C35 C55 53.2(2) . . . . ?
N2 C34 C35 C61 170.54(14) . . . . ?
N2 C34 C52 C47 27.16(17) . . . . ?
N2 C41 C42 Fe2 116.09(17) . . . . ?
N2 C41 C42 C43 175.70(16) . . . . ?
N2 C41 C45 Fe2 -115.38(18) . . . . ?
N2 C41 C45 C44 -175.08(16) . . . . ?
N2 C46 C47 C48 177.88(16) . . . . ?
N2 C46 C47 C52 2.4(2) . . . . ?
N2 C46 C51 C50 -176.57(17) . . . . ?
N2 C46 C51 C54 1.7(3) . . . . ?
C34 N2 C41 Fe2 -28.3(2) . . . . ?
C34 N2 C41 C42 -116.24(19) . . . . ?
C34 N2 C41 C45 59.7(2) . . . . ?
C34 N2 C46 C47 15.98(19) . . . . ?
C34 N2 C46 C51 -167.97(17) . . . . ?
C34 C35 C36 Fe2 35.71(18) . . . . ?
C34 C35 C36 C37 122.69(18) . . . . ?
C34 C35 C36 C40 -50.6(2) . . . . ?
C34 C35 C55 C56 172.02(15) . . . . ?
C34 C35 C55 C60 -5.8(2) . . . . ?
C34 C35 C61 C62 83.0(2) . . . . ?
C34 C35 C61 C66 -92.39(19) . . . . ?
C35 C34 C52 C47 155.34(14) . . . . ?
C35 C36 C37 Fe2 -115.14(17) . . . . ?
C35 C36 C37 C38 -174.31(16) . . . . ?
C35 C36 C40 Fe2 114.36(17) . . . . ?
C35 C36 C40 C39 174.51(16) . . . . ?
C35 C55 C56 C57 -178.60(16) . . . . ?
C35 C55 C60 C59 177.71(17) . . . . ?
C35 C61 C62 C63 -174.73(18) . . . . ?
C35 C61 C66 C65 174.43(17) . . . . ?
C36 C35 C55 C56 -65.65(19) . . . . ?
C36 C35 C55 C60 116.51(19) . . . . ?
C36 C35 C61 C62 -34.8(2) . . . . ?
C36 C35 C61 C66 149.80(17) . . . . ?
C36 C37 C38 Fe2 58.04(12) . . . . ?
C36 C37 C38 C39 -0.4(2) . . . . ?
C37 C36 C40 Fe2 -60.02(12) . . . . ?
C37 C36 C40 C39 0.1(2) . . . . ?
C37 C38 C39 Fe2 58.01(13) . . . . ?
C37 C38 C39 C40 0.5(2) . . . . ?
C38 C39 C40 Fe2 58.94(13) . . . . ?
C38 C39 C40 C36 -0.4(2) . . . . ?
C40 C36 C37 Fe2 59.34(12) . . . . ?
C40 C36 C37 C38 0.17(19) . . . . ?
C41 N2 C34 C35 67.4(2) . . . . ?
C41 N2 C34 C52 -164.39(14) . . . . ?
C41 N2 C46 C47 152.47(15) . . . . ?
C41 N2 C46 C51 -31.5(3) . . . . ?
C41 C42 C43 Fe2 -57.64(12) . . . . ?
C41 C42 C43 C44 0.0(2) . . . . ?
C42 C41 C45 Fe2 61.11(12) . . . . ?
C42 C41 C45 C44 1.4(2) . . . . ?
C42 C43 C44 Fe2 -57.46(13) . . . . ?
C42 C43 C44 C45 0.8(2) . . . . ?
C43 C44 C45 Fe2 -59.52(13) . . . . ?
C43 C44 C45 C41 -1.4(2) . . . . ?
C45 C41 C42 Fe2 -60.50(12) . . . . ?
C45 C41 C42 C43 -0.9(2) . . . . ?
C46 N2 C34 C35 -155.23(15) . . . . ?
C46 N2 C34 C52 -27.00(17) . . . . ?
C46 N2 C41 Fe2 -160.43(12) . . . . ?
C46 N2 C41 C42 111.6(2) . . . . ?
C46 N2 C41 C45 -72.5(2) . . . . ?
C46 C47 C48 C49 -1.1(3) . . . . ?
C46 C47 C52 C34 -18.93(19) . . . . ?
C47 C46 C51 C50 -0.9(2) . . . . ?
C47 C46 C51 C54 177.39(17) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C47 C48 C49 C53 -179.22(17) . . . . ?
C48 C47 C52 C34 166.08(18) . . . . ?
C48 C49 C50 C51 0.3(3) . . . . ?
C49 C50 C51 C46 0.0(3) . . . . ?
C49 C50 C51 C54 -178.33(17) . . . . ?
C51 C46 C47 C48 1.4(3) . . . . ?
C51 C46 C47 C52 -174.02(16) . . . . ?
C52 C34 C35 C36 169.77(14) . . . . ?
C52 C34 C35 C55 -68.2(2) . . . . ?
C52 C34 C35 C61 49.05(19) . . . . ?
C52 C47 C48 C49 173.37(18) . . . . ?
C53 C49 C50 C51 179.73(18) . . . . ?
C55 C35 C36 Fe2 -90.91(16) . . . . ?
C55 C35 C36 C37 -3.9(2) . . . . ?
C55 C35 C36 C40 -177.22(16) . . . . ?
C55 C35 C61 C62 -153.71(17) . . . . ?
C55 C35 C61 C66 30.9(2) . . . . ?
C55 C56 C57 C58 0.8(3) . . . . ?
C56 C55 C60 C59 -0.1(3) . . . . ?
C56 C57 C58 C59 -0.3(3) . . . . ?
C57 C58 C59 C60 -0.3(3) . . . . ?
C58 C59 C60 C55 0.6(3) . . . . ?
C60 C55 C56 C57 -0.6(3) . . . . ?
C61 C35 C36 Fe2 150.75(12) . . . . ?
C61 C35 C36 C37 -122.26(18) . . . . ?
C61 C35 C36 C40 64.4(2) . . . . ?
C61 C35 C55 C56 56.4(2) . . . . ?
C61 C35 C55 C60 -121.43(18) . . . . ?
C61 C62 C63 C64 0.3(3) . . . . ?
C62 C61 C66 C65 -1.2(3) . . . . ?
C62 C63 C64 C65 -1.0(3) . . . . ?
C63 C64 C65 C66 0.6(3) . . . . ?
C64 C65 C66 C61 0.5(3) . . . . ?
C66 C61 C62 C63 0.8(3) . . . . ?
Fe3 C69 C70 C71 58.81(13) . . . . ?
Fe3 C69 C73 C72 -59.84(13) . . . . ?
Fe3 C70 C71 C72 58.76(13) . . . . ?
Fe3 C71 C72 C73 57.58(13) . . . . ?
Fe3 C72 C73 C69 58.87(13) . . . . ?
Fe3 C74 C75 C76 59.43(13) . . . . ?
Fe3 C74 C78 C77 -59.60(13) . . . . ?
Fe3 C75 C76 C77 59.31(13) . . . . ?
Fe3 C76 C77 C78 57.62(13) . . . . ?
Fe3 C77 C78 C74 57.66(12) . . . . ?
N3 C67 C68 C69 68.63(18) . . . . ?
N3 C67 C68 C88 -171.87(14) . . . . ?
N3 C67 C68 C94 -53.6(2) . . . . ?
N3 C67 C85 C80 -21.52(18) . . . . ?
N3 C74 C75 Fe3 115.09(19) . . . . ?
N3 C74 C75 C76 174.52(17) . . . . ?
N3 C74 C78 Fe3 -115.56(17) . . . . ?
N3 C74 C78 C77 -175.16(17) . . . . ?
N3 C79 C80 C81 -177.52(16) . . . . ?
N3 C79 C80 C85 -1.3(2) . . . . ?
N3 C79 C84 C83 177.05(17) . . . . ?
N3 C79 C84 C87 -2.9(3) . . . . ?
C67 N3 C74 Fe3 24.1(2) . . . . ?
C67 N3 C74 C75 -64.3(2) . . . . ?
C67 N3 C74 C78 111.3(2) . . . . ?
C67 N3 C79 C80 -13.55(19) . . . . ?
C67 N3 C79 C84 169.72(18) . . . . ?
C67 C68 C69 Fe3 -37.91(18) . . . . ?
C67 C68 C69 C70 -125.39(18) . . . . ?
C67 C68 C69 C73 48.3(2) . . . . ?
C67 C68 C88 C89 -83.2(2) . . . . ?
C67 C68 C88 C93 91.73(18) . . . . ?
C67 C68 C94 C95 3.6(2) . . . . ?
C67 C68 C94 C99 -174.30(15) . . . . ?
C68 C67 C85 C80 -149.69(15) . . . . ?
C68 C69 C70 Fe3 115.16(17) . . . . ?
C68 C69 C70 C71 173.97(16) . . . . ?
C68 C69 C73 Fe3 -114.57(17) . . . . ?
C68 C69 C73 C72 -174.41(16) . . . . ?
C68 C88 C89 C90 173.28(17) . . . . ?
C68 C88 C93 C92 -173.40(17) . . . . ?
C68 C94 C95 C96 -178.71(17) . . . . ?
C68 C94 C99 C98 -179.59(16) . . . . ?
C69 C68 C88 C89 33.9(2) . . . . ?
C69 C68 C88 C93 -151.22(16) . . . . ?
C69 C68 C94 C95 -118.19(19) . . . . ?
C69 C68 C94 C99 63.9(2) . . . . ?
C69 C70 C71 Fe3 -57.84(12) . . . . ?
C69 C70 C71 C72 0.9(2) . . . . ?
C70 C69 C73 Fe3 60.18(12) . . . . ?
C70 C69 C73 C72 0.3(2) . . . . ?
C70 C71 C72 Fe3 -58.28(13) . . . . ?
C70 C71 C72 C73 -0.7(2) . . . . ?
C71 C72 C73 Fe3 -58.65(13) . . . . ?
C71 C72 C73 C69 0.2(2) . . . . ?
C73 C69 C70 Fe3 -59.59(12) . . . . ?
C73 C69 C70 C71 -0.8(2) . . . . ?
C74 N3 C67 C68 -64.3(2) . . . . ?
C74 N3 C67 C85 167.26(15) . . . . ?
C74 N3 C79 C80 -158.17(16) . . . . ?
C74 N3 C79 C84 25.1(3) . . . . ?
C74 C75 C76 Fe3 -57.84(13) . . . . ?
C74 C75 C76 C77 1.5(2) . . . . ?
C75 C74 C78 Fe3 60.73(13) . . . . ?
C75 C74 C78 C77 1.1(2) . . . . ?
C75 C76 C77 Fe3 -58.41(13) . . . . ?
C75 C76 C77 C78 -0.8(2) . . . . ?
C76 C77 C78 Fe3 -57.87(13) . . . . ?
C76 C77 C78 C74 -0.2(2) . . . . ?
C78 C74 C75 Fe3 -61.04(13) . . . . ?
C78 C74 C75 C76 -1.6(2) . . . . ?
C79 N3 C67 C68 150.40(15) . . . . ?
C79 N3 C67 C85 21.97(18) . . . . ?
C79 N3 C74 Fe3 165.09(13) . . . . ?
C79 N3 C74 C75 76.7(2) . . . . ?
C79 N3 C74 C78 -107.8(2) . . . . ?
C79 C80 C81 C82 0.3(3) . . . . ?
C79 C80 C85 C67 14.64(19) . . . . ?
C80 C79 C84 C83 0.6(3) . . . . ?
C80 C79 C84 C87 -179.27(17) . . . . ?
C80 C81 C82 C83 -0.4(3) . . . . ?
C80 C81 C82 C86 177.87(17) . . . . ?
C81 C80 C85 C67 -169.51(18) . . . . ?
C81 C82 C83 C84 0.6(3) . . . . ?
C82 C83 C84 C79 -0.7(3) . . . . ?
C82 C83 C84 C87 179.17(18) . . . . ?
C84 C79 C80 C81 -0.5(3) . . . . ?
C84 C79 C80 C85 175.76(16) . . . . ?
C85 C67 C68 C69 -169.56(15) . . . . ?
C85 C67 C68 C88 -50.06(19) . . . . ?
C85 C67 C68 C94 68.2(2) . . . . ?
C85 C80 C81 C82 -175.08(18) . . . . ?
C86 C82 C83 C84 -177.62(18) . . . . ?
C88 C68 C69 Fe3 -152.49(12) . . . . ?
C88 C68 C69 C70 120.02(18) . . . . ?
C88 C68 C69 C73 -66.3(2) . . . . ?
C88 C68 C94 C95 119.58(18) . . . . ?
C88 C68 C94 C99 -58.3(2) . . . . ?
C88 C89 C90 C91 0.0(3) . . . . ?
C89 C88 C93 C92 1.8(3) . . . . ?
C89 C90 C91 C92 1.7(3) . . . . ?
C90 C91 C92 C93 -1.7(3) . . . . ?
C91 C92 C93 C88 -0.1(3) . . . . ?
C93 C88 C89 C90 -1.7(3) . . . . ?
C94 C68 C69 Fe3 87.53(16) . . . . ?
C94 C68 C69 C70 0.0(2) . . . . ?
C94 C68 C69 C73 173.73(17) . . . . ?
C94 C68 C88 C89 154.42(17) . . . . ?
C94 C68 C88 C93 -30.7(2) . . . . ?
C94 C95 C96 C97 -1.4(3) . . . . ?
C95 C94 C99 C98 2.3(3) . . . . ?
C95 C96 C97 C98 2.1(3) . . . . ?
C96 C97 C98 C99 -0.5(3) . . . . ?
C97 C98 C99 C94 -1.7(3) . . . . ?
C99 C94 C95 C96 -0.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.010
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 97.9
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 143.4
_STOE_evaluation_LANA_max_2theta_desired 143.4
_STOE_evaluation_LANA_mean_redundancy 3.7
_STOE_evaluation_LANA_number_refls_after_OR 50163
_STOE_evaluation_LANA_number_refls_outliers 0
_STOE_evaluation_LANA_number_refls_total 63541
_STOE_evaluation_LANA_number_refls_unique 13670
_STOE_evaluation_LANA_number_refls_written 50163
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          11.9   27.5   43.1   58.7   74.3   89.9  105.5  121.1  136.7
#----------------------------------------------------------------------------
<Resolution>    2.42   3.10   0.00   0.00   1.62   0.00   0.00   1.89   5.16
N(total)         182   1097   2989   6724  14626  14240  10333   9581   3769
<Redundancy>     1.9    2.5    3.2    3.6    5.2    4.6    2.9    2.6    1.7
Complet. [%%]       -      -      -      -      -      -      -      -      -
<I/sigma>    16967.522334.728036.428345.822038.013654.1 8144.5 7818.5 2033.5
R(int)         0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1216
_STOE_measurement_max_exposure_per_frame '60.0 s'
_STOE_measurement_mean_exposure_per_frame '60.0 s'
_STOE_measurement_min_exposure_per_frame '60.0 s'
_STOE_measurement_total_exposure_time '24.9 h'
_STOE_measurement_total_frame_number 1492
_STOE_measurement_total_run_number 28
_STOE_measurement_tube_power     '30.0 W'
