# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_T(Mes-FcN)CuCl
_audit_block_doi                 10.5517/ccdc.csd.cc25dvfw
_database_code_depnum_ccdc_archive 'CCDC 2008348'
loop_
_audit_author_name
_audit_author_address
TMesFcNCuCl
;Chiba Institute of Technology
Japan
;
_audit_update_record             
;
2020-06-06 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C25 H29 Cl Cu Fe N3'
_chemical_formula_moiety         'C25 H29 Cl Cu Fe N3'
_chemical_formula_weight         526.37
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.244(4)
_cell_length_b                   15.110(6)
_cell_length_c                   9.885(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.249(5)
_cell_angle_gamma                90.0000
_cell_volume                     1176.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4934
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      30.99
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.082
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544.00
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.873

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            9551
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.140
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5343
_reflns_number_gt                4225
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.994

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0982
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5343
_refine_ls_number_parameters     286
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+1.3800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1684 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(15)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.14600(10) 0.50707(5) 0.07811(8) 0.0148(2) Uani 1 1 d . . . . .
Fe1 Fe -0.21730(11) 0.67931(6) -0.04158(9) 0.0117(2) Uani 1 1 d . . . . .
Cl1 Cl 0.1804(2) 0.45605(12) -0.10985(19) 0.0205(4) Uani 1 1 d . . . . .
N1 N -0.0154(6) 0.6047(3) 0.2586(5) 0.0082(11) Uani 1 1 d . . . . .
N2 N -0.0002(6) 0.6303(4) 0.3947(5) 0.0104(11) Uani 1 1 d . . . . .
N3 N 0.1424(6) 0.5918(4) 0.4677(5) 0.0092(11) Uani 1 1 d . . . . .
C1 C 0.1152(8) 0.5509(4) 0.2463(7) 0.0099(13) Uani 1 1 d . . . . .
C2 C 0.2156(8) 0.5425(4) 0.3863(6) 0.0098(13) Uani 1 1 d . . . . .
C3 C 0.3657(8) 0.4861(4) 0.4491(6) 0.0112(14) Uani 1 1 d . . . . .
C4 C 0.5284(8) 0.5131(5) 0.4515(6) 0.0124(13) Uani 1 1 d . . . . .
C5 C 0.6653(8) 0.4579(4) 0.5148(7) 0.0129(14) Uani 1 1 d . . . . .
H5 H 0.776460 0.476578 0.518268 0.015 Uiso 1 1 calc R U . . .
C6 C 0.6451(9) 0.3767(4) 0.5729(7) 0.0148(15) Uani 1 1 d . . . . .
C7 C 0.4826(9) 0.3511(5) 0.5691(7) 0.0139(15) Uani 1 1 d . . . . .
H7 H 0.467303 0.295871 0.609659 0.017 Uiso 1 1 calc R U . . .
C8 C 0.3405(8) 0.4035(4) 0.5080(7) 0.0114(14) Uani 1 1 d . . . . .
C9 C 0.5558(9) 0.5995(4) 0.3833(7) 0.0170(15) Uani 1 1 d . . . . .
H9A H 0.676613 0.615071 0.415620 0.020 Uiso 1 1 calc R U . . .
H9B H 0.489349 0.646416 0.410128 0.020 Uiso 1 1 calc R U . . .
H9C H 0.519320 0.592738 0.280037 0.020 Uiso 1 1 calc R U . . .
C10 C 0.7970(9) 0.3191(5) 0.6439(8) 0.0213(17) Uani 1 1 d . . . . .
H10A H 0.879034 0.353381 0.717173 0.026 Uiso 1 1 calc R U . . .
H10B H 0.850534 0.298906 0.573158 0.026 Uiso 1 1 calc R U . . .
H10C H 0.759508 0.267719 0.687321 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1665(8) 0.3723(5) 0.5042(7) 0.0173(15) Uani 1 1 d . . . . .
H11A H 0.126773 0.405910 0.572980 0.021 Uiso 1 1 calc R U . . .
H11B H 0.170782 0.309184 0.528011 0.021 Uiso 1 1 calc R U . . .
H11C H 0.088145 0.381320 0.408994 0.021 Uiso 1 1 calc R U . . .
C12 C -0.1679(8) 0.6311(4) 0.1567(6) 0.0091(13) Uani 1 1 d . . . . .
C13 C -0.2405(9) 0.7179(5) 0.1506(7) 0.0128(14) Uani 1 1 d . . . . .
H13 H -0.190102 0.768252 0.204291 0.015 Uiso 1 1 calc R U . . .
C14 C -0.4039(9) 0.7134(5) 0.0476(7) 0.0154(15) Uani 1 1 d . . . . .
H14 H -0.482405 0.760875 0.020233 0.019 Uiso 1 1 calc R U . . .
C15 C -0.4291(9) 0.6240(5) -0.0080(7) 0.0155(15) Uani 1 1 d . . . . .
H15 H -0.527108 0.603647 -0.078871 0.019 Uiso 1 1 calc R U . . .
C16 C -0.2848(8) 0.5713(4) 0.0598(7) 0.0096(13) Uani 1 1 d . . . . .
C17 C -0.2618(8) 0.4735(4) 0.0448(7) 0.0128(14) Uani 1 1 d . . . . .
H17 H -0.138377 0.462729 0.058143 0.015 Uiso 1 1 calc R U . . .
C18 C -0.3599(10) 0.4394(5) -0.1023(7) 0.0244(18) Uani 1 1 d . . . . .
H18A H -0.332979 0.376782 -0.110238 0.029 Uiso 1 1 calc R U . . .
H18B H -0.327593 0.473568 -0.174501 0.029 Uiso 1 1 calc R U . . .
H18C H -0.482117 0.445883 -0.116436 0.029 Uiso 1 1 calc R U . . .
C19 C -0.3097(10) 0.4232(5) 0.1601(7) 0.0217(16) Uani 1 1 d . . . . .
H19A H -0.291375 0.359741 0.150223 0.026 Uiso 1 1 calc R U . . .
H19B H -0.429588 0.433838 0.151560 0.026 Uiso 1 1 calc R U . . .
H19C H -0.239064 0.443471 0.253116 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2056(9) 0.6090(5) 0.6205(6) 0.0166(15) Uani 1 1 d . . . . .
H20A H 0.137822 0.656078 0.645514 0.020 Uiso 1 1 calc R U . . .
H20B H 0.324740 0.627511 0.645511 0.020 Uiso 1 1 calc R U . . .
H20C H 0.196324 0.554983 0.672544 0.020 Uiso 1 1 calc R U . . .
C21 C 0.0038(9) 0.6895(5) -0.0984(7) 0.0184(15) Uani 1 1 d . . . . .
H21 H 0.114286 0.671322 -0.044260 0.022 Uiso 1 1 calc R U . . .
C22 C -0.0685(10) 0.7748(5) -0.0937(7) 0.0208(16) Uani 1 1 d . . . . .
H22 H -0.015686 0.822831 -0.034945 0.025 Uiso 1 1 calc R U . . .
C23 C -0.2329(10) 0.7751(5) -0.1921(7) 0.0238(17) Uani 1 1 d . . . . .
H23 H -0.309123 0.823851 -0.212017 0.029 Uiso 1 1 calc R U . . .
C24 C -0.2648(10) 0.6891(6) -0.2567(7) 0.0255(17) Uani 1 1 d . . . . .
H24 H -0.366183 0.671165 -0.326067 0.031 Uiso 1 1 calc R U . . .
C25 C -0.1190(9) 0.6356(5) -0.1991(7) 0.0209(16) Uani 1 1 d . . . . .
H25 H -0.104932 0.575620 -0.222411 0.025 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C1 1.875(6) . ?
Cu1 Cl1 2.107(2) . ?
Fe1 C12 2.016(6) . ?
Fe1 C13 2.050(7) . ?
Fe1 C15 2.050(7) . ?
Fe1 C24 2.050(6) . ?
Fe1 C23 2.052(7) . ?
Fe1 C14 2.053(7) . ?
Fe1 C22 2.056(7) . ?
Fe1 C25 2.066(7) . ?
Fe1 C21 2.066(7) . ?
Fe1 C16 2.075(7) . ?
N1 N2 1.369(6) . ?
N1 C1 1.383(8) . ?
N1 C12 1.415(8) . ?
N2 N3 1.318(7) . ?
N3 C2 1.362(8) . ?
N3 C20 1.468(7) . ?
C1 C2 1.392(9) . ?
C2 C3 1.480(8) . ?
C3 C4 1.395(9) . ?
C3 C8 1.418(9) . ?
C4 C5 1.394(9) . ?
C4 C9 1.516(9) . ?
C5 C6 1.385(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(9) . ?
C6 C10 1.516(9) . ?
C7 C8 1.394(9) . ?
C7 H7 0.9500 . ?
C8 C11 1.500(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.436(9) . ?
C12 C16 1.454(9) . ?
C13 C14 1.429(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.451(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.423(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.503(9) . ?
C17 C19 1.517(9) . ?
C17 C18 1.529(9) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.426(10) . ?
C21 C25 1.444(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.415(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.438(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.421(10) . ?
C24 H24 0.9500 . ?
C25 H25 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 Cu1 Cl1 179.2(2) . . ?
C12 Fe1 C13 41.3(2) . . ?
C12 Fe1 C15 68.4(3) . . ?
C13 Fe1 C15 69.4(3) . . ?
C12 Fe1 C24 162.9(3) . . ?
C13 Fe1 C24 154.0(3) . . ?
C15 Fe1 C24 106.7(3) . . ?
C12 Fe1 C23 155.6(3) . . ?
C13 Fe1 C23 117.9(3) . . ?
C15 Fe1 C23 122.1(3) . . ?
C24 Fe1 C23 41.0(3) . . ?
C12 Fe1 C14 68.5(3) . . ?
C13 Fe1 C14 40.8(3) . . ?
C15 Fe1 C14 41.4(3) . . ?
C24 Fe1 C14 119.4(3) . . ?
C23 Fe1 C14 103.9(3) . . ?
C12 Fe1 C22 122.2(3) . . ?
C13 Fe1 C22 105.0(3) . . ?
C15 Fe1 C22 158.0(3) . . ?
C24 Fe1 C22 68.5(3) . . ?
C23 Fe1 C22 40.3(3) . . ?
C14 Fe1 C22 120.7(3) . . ?
C12 Fe1 C25 127.3(3) . . ?
C13 Fe1 C25 162.8(3) . . ?
C15 Fe1 C25 122.4(3) . . ?
C24 Fe1 C25 40.4(3) . . ?
C23 Fe1 C25 68.5(3) . . ?
C14 Fe1 C25 156.3(3) . . ?
C22 Fe1 C25 68.9(3) . . ?
C12 Fe1 C21 110.6(3) . . ?
C13 Fe1 C21 124.3(3) . . ?
C15 Fe1 C21 159.6(3) . . ?
C24 Fe1 C21 68.0(3) . . ?
C23 Fe1 C21 67.7(3) . . ?
C14 Fe1 C21 158.7(3) . . ?
C22 Fe1 C21 40.5(3) . . ?
C25 Fe1 C21 40.9(3) . . ?
C12 Fe1 C16 41.6(2) . . ?
C13 Fe1 C16 70.4(3) . . ?
C15 Fe1 C16 40.3(2) . . ?
C24 Fe1 C16 124.2(3) . . ?
C23 Fe1 C16 159.5(3) . . ?
C14 Fe1 C16 69.4(3) . . ?
C22 Fe1 C16 159.7(3) . . ?
C25 Fe1 C16 109.5(3) . . ?
C21 Fe1 C16 125.1(3) . . ?
N2 N1 C1 113.9(5) . . ?
N2 N1 C12 115.0(5) . . ?
C1 N1 C12 130.8(5) . . ?
N3 N2 N1 102.7(5) . . ?
N2 N3 C2 113.4(5) . . ?
N2 N3 C20 118.2(5) . . ?
C2 N3 C20 128.4(5) . . ?
N1 C1 C2 102.4(5) . . ?
N1 C1 Cu1 126.8(5) . . ?
C2 C1 Cu1 130.7(5) . . ?
N3 C2 C1 107.5(5) . . ?
N3 C2 C3 122.0(5) . . ?
C1 C2 C3 130.3(6) . . ?
C4 C3 C8 120.5(6) . . ?
C4 C3 C2 121.2(6) . . ?
C8 C3 C2 118.2(6) . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 C9 120.5(6) . . ?
C3 C4 C9 120.9(6) . . ?
C6 C5 C4 122.4(6) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C7 C6 C5 118.1(6) . . ?
C7 C6 C10 120.8(6) . . ?
C5 C6 C10 121.1(6) . . ?
C6 C7 C8 122.3(7) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C3 118.1(6) . . ?
C7 C8 C11 120.5(6) . . ?
C3 C8 C11 121.4(6) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 124.0(6) . . ?
N1 C12 C16 124.7(6) . . ?
C13 C12 C16 110.7(5) . . ?
N1 C12 Fe1 132.4(4) . . ?
C13 C12 Fe1 70.6(4) . . ?
C16 C12 Fe1 71.4(3) . . ?
C14 C13 C12 106.3(6) . . ?
C14 C13 Fe1 69.7(4) . . ?
C12 C13 Fe1 68.1(4) . . ?
C14 C13 H13 126.9 . . ?
C12 C13 H13 126.9 . . ?
Fe1 C13 H13 126.9 . . ?
C13 C14 C15 108.2(6) . . ?
C13 C14 Fe1 69.5(4) . . ?
C15 C14 Fe1 69.2(4) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Fe1 C14 H14 127.0 . . ?
C16 C15 C14 109.7(6) . . ?
C16 C15 Fe1 70.8(4) . . ?
C14 C15 Fe1 69.4(4) . . ?
C16 C15 H15 125.2 . . ?
C14 C15 H15 125.2 . . ?
Fe1 C15 H15 126.3 . . ?
C15 C16 C12 105.2(6) . . ?
C15 C16 C17 128.0(6) . . ?
C12 C16 C17 126.7(6) . . ?
C15 C16 Fe1 68.9(4) . . ?
C12 C16 Fe1 67.0(4) . . ?
C17 C16 Fe1 131.7(5) . . ?
C16 C17 C19 110.5(6) . . ?
C16 C17 C18 112.3(6) . . ?
C19 C17 C18 111.3(5) . . ?
C16 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
C18 C17 H17 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 108.6(6) . . ?
C22 C21 Fe1 69.4(4) . . ?
C25 C21 Fe1 69.5(4) . . ?
C22 C21 H21 125.7 . . ?
C25 C21 H21 125.7 . . ?
Fe1 C21 H21 127.0 . . ?
C23 C22 C21 107.7(7) . . ?
C23 C22 Fe1 69.7(4) . . ?
C21 C22 Fe1 70.1(4) . . ?
C23 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
Fe1 C22 H22 125.6 . . ?
C22 C23 C24 108.3(7) . . ?
C22 C23 Fe1 70.0(4) . . ?
C24 C23 Fe1 69.4(4) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
Fe1 C23 H23 126.3 . . ?
C25 C24 C23 108.4(6) . . ?
C25 C24 Fe1 70.4(4) . . ?
C23 C24 Fe1 69.6(4) . . ?
C25 C24 H24 125.8 . . ?
C23 C24 H24 125.8 . . ?
Fe1 C24 H24 125.8 . . ?
C24 C25 C21 106.9(7) . . ?
C24 C25 Fe1 69.2(4) . . ?
C21 C25 Fe1 69.6(4) . . ?
C24 C25 H25 126.5 . . ?
C21 C25 H25 126.5 . . ?
Fe1 C25 H25 126.3 . . ?

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
C1 N1 N2 N3 0.1(7) . . . . ?
C12 N1 N2 N3 174.9(5) . . . . ?
N1 N2 N3 C2 -1.2(7) . . . . ?
N1 N2 N3 C20 176.5(5) . . . . ?
N2 N1 C1 C2 0.9(7) . . . . ?
C12 N1 C1 C2 -172.9(6) . . . . ?
N2 N1 C1 Cu1 -176.7(4) . . . . ?
C12 N1 C1 Cu1 9.5(10) . . . . ?
N2 N3 C2 C1 1.8(7) . . . . ?
C20 N3 C2 C1 -175.6(6) . . . . ?
N2 N3 C2 C3 -173.2(6) . . . . ?
C20 N3 C2 C3 9.4(10) . . . . ?
N1 C1 C2 N3 -1.5(7) . . . . ?
Cu1 C1 C2 N3 175.9(5) . . . . ?
N1 C1 C2 C3 172.9(6) . . . . ?
Cu1 C1 C2 C3 -9.7(11) . . . . ?
N3 C2 C3 C4 -101.7(8) . . . . ?
C1 C2 C3 C4 84.6(9) . . . . ?
N3 C2 C3 C8 78.0(8) . . . . ?
C1 C2 C3 C8 -95.7(8) . . . . ?
C8 C3 C4 C5 -1.0(9) . . . . ?
C2 C3 C4 C5 178.7(6) . . . . ?
C8 C3 C4 C9 177.4(6) . . . . ?
C2 C3 C4 C9 -3.0(9) . . . . ?
C3 C4 C5 C6 1.2(10) . . . . ?
C9 C4 C5 C6 -177.2(6) . . . . ?
C4 C5 C6 C7 -1.1(10) . . . . ?
C4 C5 C6 C10 -178.6(6) . . . . ?
C5 C6 C7 C8 0.8(10) . . . . ?
C10 C6 C7 C8 178.3(6) . . . . ?
C6 C7 C8 C3 -0.6(10) . . . . ?
C6 C7 C8 C11 178.9(6) . . . . ?
C4 C3 C8 C7 0.7(9) . . . . ?
C2 C3 C8 C7 -179.0(6) . . . . ?
C4 C3 C8 C11 -178.8(6) . . . . ?
C2 C3 C8 C11 1.5(9) . . . . ?
N2 N1 C12 C13 44.4(8) . . . . ?
C1 N1 C12 C13 -141.9(7) . . . . ?
N2 N1 C12 C16 -125.4(6) . . . . ?
C1 N1 C12 C16 48.3(10) . . . . ?
N2 N1 C12 Fe1 138.5(5) . . . . ?
C1 N1 C12 Fe1 -47.8(10) . . . . ?
N1 C12 C13 C14 -171.8(6) . . . . ?
C16 C12 C13 C14 -0.8(7) . . . . ?
Fe1 C12 C13 C14 59.6(4) . . . . ?
N1 C12 C13 Fe1 128.6(6) . . . . ?
C16 C12 C13 Fe1 -60.3(4) . . . . ?
C12 C13 C14 C15 0.0(7) . . . . ?
Fe1 C13 C14 C15 58.5(5) . . . . ?
C12 C13 C14 Fe1 -58.5(4) . . . . ?
C13 C14 C15 C16 0.8(8) . . . . ?
Fe1 C14 C15 C16 59.5(5) . . . . ?
C13 C14 C15 Fe1 -58.7(5) . . . . ?
C14 C15 C16 C12 -1.2(7) . . . . ?
Fe1 C15 C16 C12 57.4(4) . . . . ?
C14 C15 C16 C17 174.2(6) . . . . ?
Fe1 C15 C16 C17 -127.1(7) . . . . ?
C14 C15 C16 Fe1 -58.6(5) . . . . ?
N1 C12 C16 C15 172.2(6) . . . . ?
C13 C12 C16 C15 1.2(7) . . . . ?
Fe1 C12 C16 C15 -58.6(4) . . . . ?
N1 C12 C16 C17 -3.3(10) . . . . ?
C13 C12 C16 C17 -174.3(6) . . . . ?
Fe1 C12 C16 C17 125.9(7) . . . . ?
N1 C12 C16 Fe1 -129.2(6) . . . . ?
C13 C12 C16 Fe1 59.9(5) . . . . ?
C15 C16 C17 C19 -93.9(8) . . . . ?
C12 C16 C17 C19 80.5(8) . . . . ?
Fe1 C16 C17 C19 171.2(5) . . . . ?
C15 C16 C17 C18 31.0(9) . . . . ?
C12 C16 C17 C18 -154.6(6) . . . . ?
Fe1 C16 C17 C18 -63.9(8) . . . . ?
C25 C21 C22 C23 -1.2(8) . . . . ?
Fe1 C21 C22 C23 -59.8(5) . . . . ?
C25 C21 C22 Fe1 58.6(5) . . . . ?
C21 C22 C23 C24 1.1(8) . . . . ?
Fe1 C22 C23 C24 -59.0(5) . . . . ?
C21 C22 C23 Fe1 60.1(5) . . . . ?
C22 C23 C24 C25 -0.6(8) . . . . ?
Fe1 C23 C24 C25 -59.9(5) . . . . ?
C22 C23 C24 Fe1 59.4(5) . . . . ?
C23 C24 C25 C21 -0.2(8) . . . . ?
Fe1 C24 C25 C21 -59.6(5) . . . . ?
C23 C24 C25 Fe1 59.4(5) . . . . ?
C22 C21 C25 C24 0.8(8) . . . . ?
Fe1 C21 C25 C24 59.4(5) . . . . ?
C22 C21 C25 Fe1 -58.5(5) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_T(Mes-Fc)CuCl3
_database_code_depnum_ccdc_archive 'CCDC 2008346'
loop_
_audit_author_name
_audit_author_address
TMesFcCuCl
;Chiba Institute of Technology
Japan
;
_audit_update_record             
;
2020-06-06 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C25 H29 Cl Cu Fe N3'
_chemical_formula_moiety         'C25 H29 Cl Cu Fe N3'
_chemical_formula_weight         526.37
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
_space_group_IT_number           5
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 1/2+X,1/2+Y,+Z
4 1/2-X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.573(6)
_cell_length_b                   10.617(4)
_cell_length_c                   31.122(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.741(5)
_cell_angle_gamma                90.0000
_cell_volume                     5086(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7676
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      31.47
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176.00
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  0.912

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            20794
_diffrn_reflns_av_unetI/netI     0.1263
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         3.059
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11178
_reflns_number_gt                7367
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.926
_reflns_Friedel_fraction_full    0.955

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0894
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11178
_refine_ls_number_parameters     571
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+8.7500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.008
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1860 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(19)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.73611(6) 0.55075(8) 0.87462(3) 0.0261(2) Uani 1 1 d . . . . .
Cu2 Cu 0.77403(7) 0.33158(8) 0.63534(3) 0.0289(3) Uani 1 1 d . . . . .
Fe1 Fe 0.55754(8) 0.78259(11) 0.91742(4) 0.0284(3) Uani 1 1 d . . . . .
Fe2 Fe 0.84649(8) 0.11855(11) 0.53850(4) 0.0283(3) Uani 1 1 d . . . . .
Cl1 Cl 0.70937(14) 0.36160(18) 0.88872(7) 0.0323(5) Uani 1 1 d . . . . .
Cl2 Cl 0.79652(18) 0.52308(19) 0.62474(8) 0.0465(7) Uani 1 1 d . . . . .
N1 N 0.8039(4) 0.7615(6) 0.8314(2) 0.0233(15) Uani 1 1 d . . . . .
N2 N 0.8089(5) 0.8868(6) 0.8266(2) 0.0264(16) Uani 1 1 d . . . . .
N3 N 0.7620(4) 0.9291(6) 0.8561(2) 0.0237(15) Uani 1 1 d . . . . .
N4 N 0.7108(4) 0.1134(7) 0.6754(2) 0.0250(15) Uani 1 1 d . . . . .
N5 N 0.7097(4) -0.0114(6) 0.6797(2) 0.0289(17) Uani 1 1 d . . . . .
N6 N 0.7600(4) -0.0489(6) 0.6508(2) 0.0267(17) Uani 1 1 d . . . . .
C1 C 0.7553(5) 0.7215(7) 0.8620(3) 0.0211(18) Uani 1 1 d . . . . .
C2 C 0.7281(4) 0.8340(8) 0.8784(2) 0.0189(16) Uani 1 1 d . . . . .
C3 C 0.8532(5) 0.6825(7) 0.8067(3) 0.0223(17) Uani 1 1 d . . . . .
C4 C 0.8127(5) 0.6266(8) 0.7692(3) 0.0274(19) Uani 1 1 d . . . . .
C5 C 0.8621(5) 0.5464(8) 0.7470(2) 0.0277(18) Uani 1 1 d . . . . .
H5 H 0.834949 0.506193 0.721169 0.033 Uiso 1 1 calc R U . . .
C6 C 0.9498(5) 0.5238(8) 0.7615(3) 0.0258(19) Uani 1 1 d . . . . .
C7 C 0.9866(5) 0.5818(8) 0.7995(3) 0.028(2) Uani 1 1 d . . . . .
H7 H 1.046118 0.566047 0.810102 0.033 Uiso 1 1 calc R U . . .
C8 C 0.9406(5) 0.6629(8) 0.8233(3) 0.0262(19) Uani 1 1 d . . . . .
C9 C 0.7176(5) 0.6492(8) 0.7522(3) 0.036(2) Uani 1 1 d . . . . .
H9A H 0.681801 0.608320 0.771399 0.043 Uiso 1 1 calc R U . . .
H9B H 0.703620 0.614039 0.722820 0.043 Uiso 1 1 calc R U . . .
H9C H 0.705968 0.739970 0.751232 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0001(6) 0.4345(9) 0.7376(3) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.975312 0.433896 0.706738 0.051 Uiso 1 1 calc R U . . .
H10B H 0.996920 0.349540 0.749633 0.051 Uiso 1 1 calc R U . . .
H10C H 1.060891 0.461469 0.740891 0.051 Uiso 1 1 calc R U . . .
C11 C 0.9823(5) 0.7245(8) 0.8652(3) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.961152 0.683769 0.889847 0.042 Uiso 1 1 calc R U . . .
H11B H 0.967100 0.814113 0.864644 0.042 Uiso 1 1 calc R U . . .
H11C H 1.045533 0.715412 0.868227 0.042 Uiso 1 1 calc R U . . .
C12 C 0.7558(5) 1.0664(7) 0.8607(3) 0.033(2) Uani 1 1 d . . . . .
H12A H 0.741196 1.086496 0.889498 0.039 Uiso 1 1 calc R U . . .
H12B H 0.710416 1.099076 0.838229 0.039 Uiso 1 1 calc R U . . .
H12C H 0.811609 1.105065 0.857553 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6744(5) 0.8618(7) 0.9124(2) 0.0221(18) Uani 1 1 d . . . . .
C14 C 0.6084(5) 0.9569(7) 0.9112(3) 0.028(2) Uani 1 1 d . . . . .
H14 H 0.592137 1.015124 0.888191 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5717(5) 0.9493(8) 0.9498(3) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.526141 1.000468 0.957363 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6151(5) 0.8517(7) 0.9752(3) 0.0250(18) Uani 1 1 d . . . . .
H16 H 0.602032 0.827398 1.002919 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6814(5) 0.7933(7) 0.9544(2) 0.0210(17) Uani 1 1 d . . . . .
C18 C 0.7438(5) 0.6973(8) 0.9715(3) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.752680 0.640352 0.946936 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7134(6) 0.6185(8) 1.0062(3) 0.039(2) Uani 1 1 d . . . . .
H19A H 0.657728 0.579076 0.994606 0.047 Uiso 1 1 calc R U . . .
H19B H 0.705982 0.671913 1.031010 0.047 Uiso 1 1 calc R U . . .
H19C H 0.756475 0.552956 1.015520 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8322(5) 0.7595(8) 0.9890(3) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.825242 0.815838 1.013141 0.045 Uiso 1 1 calc R U . . .
H20B H 0.852572 0.807947 0.965679 0.045 Uiso 1 1 calc R U . . .
H20C H 0.874841 0.693992 0.999177 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5228(6) 0.6719(9) 0.8637(3) 0.042(3) Uani 1 1 d . . . . .
H21 H 0.555377 0.661102 0.840461 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4591(6) 0.7636(10) 0.8660(3) 0.046(3) Uani 1 1 d . . . . .
H22 H 0.440221 0.824916 0.844445 0.055 Uiso 1 1 calc R U . . .
C23 C 0.4272(5) 0.7492(9) 0.9065(3) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.384764 0.800331 0.916938 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4707(5) 0.6444(8) 0.9281(3) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.461243 0.611523 0.955372 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5304(6) 0.5973(8) 0.9023(3) 0.038(2) Uani 1 1 d . . . . .
H25 H 0.568754 0.528290 0.909389 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7586(5) 0.1584(7) 0.6457(3) 0.0221(18) Uani 1 1 d . . . . .
C27 C 0.7919(5) 0.0488(8) 0.6296(2) 0.0232(17) Uani 1 1 d . . . . .
C28 C 0.6637(5) 0.1897(8) 0.7021(3) 0.0269(19) Uani 1 1 d . . . . .
C29 C 0.5770(6) 0.2169(8) 0.6869(3) 0.033(2) Uani 1 1 d . . . . .
C30 C 0.5341(5) 0.2924(9) 0.7128(3) 0.038(2) Uani 1 1 d . . . . .
H30 H 0.474540 0.311460 0.703471 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5748(6) 0.3417(8) 0.7521(3) 0.032(2) Uani 1 1 d . . . . .
C32 C 0.6599(5) 0.3105(8) 0.7659(3) 0.030(2) Uani 1 1 d . . . . .
H32 H 0.687852 0.342229 0.792991 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7072(5) 0.2335(8) 0.7415(3) 0.0246(18) Uani 1 1 d . . . . .
C34 C 0.5315(6) 0.1687(9) 0.6436(3) 0.048(3) Uani 1 1 d . . . . .
H34A H 0.564986 0.099110 0.633802 0.057 Uiso 1 1 calc R U . . .
H34B H 0.526750 0.236929 0.622178 0.057 Uiso 1 1 calc R U . . .
H34C H 0.473233 0.138912 0.646839 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5265(6) 0.4320(9) 0.7784(3) 0.042(2) Uani 1 1 d . . . . .
H35A H 0.534024 0.518651 0.768810 0.050 Uiso 1 1 calc R U . . .
H35B H 0.550103 0.424421 0.809371 0.050 Uiso 1 1 calc R U . . .
H35C H 0.464576 0.410760 0.774002 0.050 Uiso 1 1 calc R U . . .
C36 C 0.8002(5) 0.2018(8) 0.7564(3) 0.039(2) Uani 1 1 d . . . . .
H36A H 0.818476 0.236855 0.785447 0.046 Uiso 1 1 calc R U . . .
H36B H 0.836045 0.237527 0.736102 0.046 Uiso 1 1 calc R U . . .
H36C H 0.807249 0.110040 0.757360 0.046 Uiso 1 1 calc R U . . .
C37 C 0.7763(6) -0.1868(8) 0.6459(3) 0.040(2) Uani 1 1 d . . . . .
H37A H 0.757345 -0.232730 0.670129 0.048 Uiso 1 1 calc R U . . .
H37B H 0.838477 -0.201106 0.646006 0.048 Uiso 1 1 calc R U . . .
H37C H 0.743656 -0.216902 0.618402 0.048 Uiso 1 1 calc R U . . .
C38 C 0.8493(5) 0.0286(8) 0.5969(2) 0.0275(19) Uani 1 1 d . . . . .
C39 C 0.8362(5) -0.0593(7) 0.5620(3) 0.0259(19) Uani 1 1 d . . . . .
H39 H 0.787774 -0.114293 0.555568 0.031 Uiso 1 1 calc R U . . .
C40 C 0.9068(6) -0.0515(8) 0.5387(3) 0.032(2) Uani 1 1 d . . . . .
H40 H 0.913707 -0.099383 0.513642 0.039 Uiso 1 1 calc R U . . .
C41 C 0.9657(5) 0.0402(8) 0.5589(3) 0.031(2) Uani 1 1 d . . . . .
H41 H 1.019172 0.062845 0.549862 0.037 Uiso 1 1 calc R U . . .
C42 C 0.9319(5) 0.0929(7) 0.5949(3) 0.0252(19) Uani 1 1 d . . . . .
C43 C 0.9736(5) 0.1878(8) 0.6283(3) 0.032(2) Uani 1 1 d . . . . .
H43 H 0.926389 0.240519 0.637517 0.038 Uiso 1 1 calc R U . . .
C44 C 1.0354(6) 0.2745(10) 0.6094(3) 0.061(3) Uani 1 1 d . . . . .
H44A H 1.006643 0.308257 0.581572 0.073 Uiso 1 1 calc R U . . .
H44B H 1.087290 0.227260 0.604727 0.073 Uiso 1 1 calc R U . . .
H44C H 1.052353 0.344087 0.629586 0.073 Uiso 1 1 calc R U . . .
C45 C 1.0187(6) 0.1168(10) 0.6682(3) 0.060(3) Uani 1 1 d . . . . .
H45A H 1.041424 0.177270 0.690893 0.072 Uiso 1 1 calc R U . . .
H45B H 1.066684 0.066811 0.660132 0.072 Uiso 1 1 calc R U . . .
H45C H 0.976859 0.060850 0.679117 0.072 Uiso 1 1 calc R U . . .
C46 C 0.7431(6) 0.2404(9) 0.5302(3) 0.037(2) Uani 1 1 d . . . . .
H46 H 0.702839 0.252947 0.549828 0.044 Uiso 1 1 calc R U . . .
C47 C 0.7351(6) 0.1521(8) 0.4963(3) 0.038(2) Uani 1 1 d . . . . .
H47 H 0.688865 0.093698 0.489372 0.046 Uiso 1 1 calc R U . . .
C48 C 0.8087(6) 0.1649(9) 0.4741(3) 0.041(2) Uani 1 1 d . . . . .
H48 H 0.819724 0.118191 0.449463 0.049 Uiso 1 1 calc R U . . .
C49 C 0.8608(6) 0.2591(9) 0.4954(3) 0.041(2) Uani 1 1 d . . . . .
H49 H 0.914690 0.286699 0.487956 0.049 Uiso 1 1 calc R U . . .
C50 C 0.8213(6) 0.3074(7) 0.5300(3) 0.038(2) Uani 1 1 d . . . . .
H50 H 0.843279 0.372768 0.549427 0.046 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C1 1.888(8) . ?
Cu1 Cl1 2.111(2) . ?
Cu2 C26 1.888(8) . ?
Cu2 Cl2 2.098(2) . ?
Fe1 C16 2.022(8) . ?
Fe1 C15 2.033(8) . ?
Fe1 C13 2.033(8) . ?
Fe1 C14 2.034(8) . ?
Fe1 C23 2.037(8) . ?
Fe1 C21 2.049(9) . ?
Fe1 C22 2.050(8) . ?
Fe1 C25 2.052(9) . ?
Fe1 C24 2.056(8) . ?
Fe1 C17 2.093(8) . ?
Fe2 C40 2.034(9) . ?
Fe2 C47 2.041(9) . ?
Fe2 C49 2.041(9) . ?
Fe2 C39 2.041(8) . ?
Fe2 C41 2.045(8) . ?
Fe2 C38 2.048(8) . ?
Fe2 C46 2.051(9) . ?
Fe2 C50 2.053(8) . ?
Fe2 C42 2.053(8) . ?
Fe2 C48 2.062(9) . ?
N1 N2 1.343(8) . ?
N1 C1 1.372(9) . ?
N1 C3 1.435(9) . ?
N2 N3 1.336(9) . ?
N3 C2 1.375(9) . ?
N3 C12 1.469(10) . ?
N4 N5 1.332(9) . ?
N4 C26 1.358(10) . ?
N4 C28 1.438(10) . ?
N5 N6 1.341(9) . ?
N6 C27 1.362(10) . ?
N6 C37 1.498(10) . ?
C1 C2 1.391(11) . ?
C2 C13 1.473(10) . ?
C3 C4 1.374(11) . ?
C3 C8 1.397(10) . ?
C4 C5 1.398(11) . ?
C4 C9 1.514(10) . ?
C5 C6 1.393(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(11) . ?
C6 C10 1.497(11) . ?
C7 C8 1.401(10) . ?
C7 H7 0.9500 . ?
C8 C11 1.514(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.438(10) . ?
C13 C17 1.487(10) . ?
C14 C15 1.410(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.440(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.452(11) . ?
C18 C19 1.499(10) . ?
C18 C20 1.549(10) . ?
C18 H18 1.0000 . ?
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 C22 1.401(13) . ?
C21 C25 1.431(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.430(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.418(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(11) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.397(11) . ?
C27 C38 1.470(10) . ?
C28 C33 1.388(10) . ?
C28 C29 1.392(11) . ?
C29 C30 1.379(11) . ?
C29 C34 1.513(11) . ?
C30 C31 1.392(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(11) . ?
C31 C35 1.530(12) . ?
C32 C33 1.399(10) . ?
C32 H32 0.9500 . ?
C33 C36 1.491(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.422(10) . ?
C38 C42 1.466(10) . ?
C39 C40 1.410(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.417(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.423(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.521(11) . ?
C43 C44 1.514(12) . ?
C43 C45 1.529(11) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.401(11) . ?
C46 C50 1.411(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.433(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.414(11) . ?
C49 H49 0.9500 . ?
C50 H50 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 Cu1 Cl1 177.7(3) . . ?
C26 Cu2 Cl2 177.7(3) . . ?
C16 Fe1 C15 40.8(3) . . ?
C16 Fe1 C13 68.8(3) . . ?
C15 Fe1 C13 69.4(3) . . ?
C16 Fe1 C14 68.2(3) . . ?
C15 Fe1 C14 40.6(3) . . ?
C13 Fe1 C14 41.4(3) . . ?
C16 Fe1 C23 120.5(3) . . ?
C15 Fe1 C23 105.3(3) . . ?
C13 Fe1 C23 160.1(4) . . ?
C14 Fe1 C23 122.3(4) . . ?
C16 Fe1 C21 164.0(4) . . ?
C15 Fe1 C21 154.1(4) . . ?
C13 Fe1 C21 107.6(3) . . ?
C14 Fe1 C21 120.1(4) . . ?
C23 Fe1 C21 68.4(3) . . ?
C16 Fe1 C22 155.2(4) . . ?
C15 Fe1 C22 119.0(4) . . ?
C13 Fe1 C22 123.6(3) . . ?
C14 Fe1 C22 105.7(4) . . ?
C23 Fe1 C22 40.9(3) . . ?
C21 Fe1 C22 40.0(4) . . ?
C16 Fe1 C25 126.8(4) . . ?
C15 Fe1 C25 162.1(4) . . ?
C13 Fe1 C25 122.3(3) . . ?
C14 Fe1 C25 157.0(4) . . ?
C23 Fe1 C25 68.2(4) . . ?
C21 Fe1 C25 40.8(4) . . ?
C22 Fe1 C25 67.9(4) . . ?
C16 Fe1 C24 109.2(3) . . ?
C15 Fe1 C24 124.4(3) . . ?
C13 Fe1 C24 157.8(3) . . ?
C14 Fe1 C24 160.0(3) . . ?
C23 Fe1 C24 40.5(3) . . ?
C21 Fe1 C24 67.9(4) . . ?
C22 Fe1 C24 67.9(4) . . ?
C25 Fe1 C24 40.1(3) . . ?
C16 Fe1 C17 40.9(3) . . ?
C15 Fe1 C17 70.1(3) . . ?
C13 Fe1 C17 42.2(3) . . ?
C14 Fe1 C17 70.4(3) . . ?
C23 Fe1 C17 155.8(3) . . ?
C21 Fe1 C17 125.9(3) . . ?
C22 Fe1 C17 162.1(3) . . ?
C25 Fe1 C17 108.6(3) . . ?
C24 Fe1 C17 121.5(3) . . ?
C40 Fe2 C47 120.2(3) . . ?
C40 Fe2 C49 123.6(4) . . ?
C47 Fe2 C49 67.5(4) . . ?
C40 Fe2 C39 40.5(3) . . ?
C47 Fe2 C39 106.7(4) . . ?
C49 Fe2 C39 159.2(3) . . ?
C40 Fe2 C41 40.7(3) . . ?
C47 Fe2 C41 155.9(3) . . ?
C49 Fe2 C41 108.5(4) . . ?
C39 Fe2 C41 68.3(3) . . ?
C40 Fe2 C38 68.7(3) . . ?
C47 Fe2 C38 123.6(3) . . ?
C49 Fe2 C38 159.1(4) . . ?
C39 Fe2 C38 40.7(3) . . ?
C41 Fe2 C38 68.8(3) . . ?
C40 Fe2 C46 155.9(4) . . ?
C47 Fe2 C46 40.0(3) . . ?
C49 Fe2 C46 67.5(4) . . ?
C39 Fe2 C46 121.7(4) . . ?
C41 Fe2 C46 162.5(4) . . ?
C38 Fe2 C46 108.5(3) . . ?
C40 Fe2 C50 161.1(4) . . ?
C47 Fe2 C50 67.6(4) . . ?
C49 Fe2 C50 40.4(3) . . ?
C39 Fe2 C50 157.9(3) . . ?
C41 Fe2 C50 125.7(4) . . ?
C38 Fe2 C50 123.3(3) . . ?
C46 Fe2 C50 40.2(3) . . ?
C40 Fe2 C42 69.0(3) . . ?
C47 Fe2 C42 161.8(3) . . ?
C49 Fe2 C42 122.5(4) . . ?
C39 Fe2 C42 69.3(3) . . ?
C41 Fe2 C42 40.6(3) . . ?
C38 Fe2 C42 41.9(3) . . ?
C46 Fe2 C42 125.9(3) . . ?
C50 Fe2 C42 109.0(3) . . ?
C40 Fe2 C48 106.1(4) . . ?
C47 Fe2 C48 40.9(3) . . ?
C49 Fe2 C48 39.7(3) . . ?
C39 Fe2 C48 122.9(4) . . ?
C41 Fe2 C48 120.7(3) . . ?
C38 Fe2 C48 159.9(4) . . ?
C46 Fe2 C48 67.9(3) . . ?
C50 Fe2 C48 67.7(3) . . ?
C42 Fe2 C48 156.2(3) . . ?
N2 N1 C1 115.6(7) . . ?
N2 N1 C3 118.3(7) . . ?
C1 N1 C3 126.0(7) . . ?
N3 N2 N1 102.1(6) . . ?
N2 N3 C2 113.1(6) . . ?
N2 N3 C12 116.9(7) . . ?
C2 N3 C12 130.0(7) . . ?
N5 N4 C26 115.9(7) . . ?
N5 N4 C28 119.0(7) . . ?
C26 N4 C28 125.1(7) . . ?
N4 N5 N6 102.1(6) . . ?
N5 N6 C27 113.0(7) . . ?
N5 N6 C37 118.9(7) . . ?
C27 N6 C37 128.1(7) . . ?
N1 C1 C2 102.8(7) . . ?
N1 C1 Cu1 124.3(6) . . ?
C2 C1 Cu1 133.0(6) . . ?
N3 C2 C1 106.5(6) . . ?
N3 C2 C13 121.2(7) . . ?
C1 C2 C13 132.3(7) . . ?
C4 C3 C8 123.0(8) . . ?
C4 C3 N1 119.6(7) . . ?
C8 C3 N1 117.4(7) . . ?
C3 C4 C5 117.9(7) . . ?
C3 C4 C9 121.8(8) . . ?
C5 C4 C9 120.3(8) . . ?
C6 C5 C4 122.0(8) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C6 C5 117.4(7) . . ?
C7 C6 C10 121.9(8) . . ?
C5 C6 C10 120.6(8) . . ?
C6 C7 C8 123.2(8) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C3 C8 C7 116.4(8) . . ?
C3 C8 C11 121.3(7) . . ?
C7 C8 C11 122.2(7) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C2 127.1(7) . . ?
C14 C13 C17 108.8(6) . . ?
C2 C13 C17 124.1(6) . . ?
C14 C13 Fe1 69.3(4) . . ?
C2 C13 Fe1 125.8(5) . . ?
C17 C13 Fe1 71.1(4) . . ?
C15 C14 C13 108.6(7) . . ?
C15 C14 Fe1 69.7(5) . . ?
C13 C14 Fe1 69.3(4) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 H14 125.7 . . ?
Fe1 C14 H14 127.0 . . ?
C14 C15 C16 107.3(7) . . ?
C14 C15 Fe1 69.7(5) . . ?
C16 C15 Fe1 69.2(5) . . ?
C14 C15 H15 126.3 . . ?
C16 C15 H15 126.3 . . ?
Fe1 C15 H15 126.3 . . ?
C15 C16 C17 112.3(7) . . ?
C15 C16 Fe1 70.0(5) . . ?
C17 C16 Fe1 72.2(4) . . ?
C15 C16 H16 123.9 . . ?
C17 C16 H16 123.9 . . ?
Fe1 C16 H16 125.5 . . ?
C16 C17 C18 128.6(7) . . ?
C16 C17 C13 103.0(6) . . ?
C18 C17 C13 128.3(6) . . ?
C16 C17 Fe1 66.9(4) . . ?
C18 C17 Fe1 132.3(6) . . ?
C13 C17 Fe1 66.7(4) . . ?
C17 C18 C19 112.8(7) . . ?
C17 C18 C20 109.9(7) . . ?
C19 C18 C20 110.3(7) . . ?
C17 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
C20 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 108.0(8) . . ?
C22 C21 Fe1 70.1(5) . . ?
C25 C21 Fe1 69.7(5) . . ?
C22 C21 H21 126.0 . . ?
C25 C21 H21 126.0 . . ?
Fe1 C21 H21 125.8 . . ?
C21 C22 C23 108.4(9) . . ?
C21 C22 Fe1 70.0(5) . . ?
C23 C22 Fe1 69.1(5) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Fe1 C22 H22 126.8 . . ?
C24 C23 C22 107.2(8) . . ?
C24 C23 Fe1 70.4(5) . . ?
C22 C23 Fe1 70.0(5) . . ?
C24 C23 H23 126.4 . . ?
C22 C23 H23 126.4 . . ?
Fe1 C23 H23 124.8 . . ?
C25 C24 C23 108.5(8) . . ?
C25 C24 Fe1 69.8(5) . . ?
C23 C24 Fe1 69.0(5) . . ?
C25 C24 H24 125.7 . . ?
C23 C24 H24 125.7 . . ?
Fe1 C24 H24 127.0 . . ?
C24 C25 C21 107.8(8) . . ?
C24 C25 Fe1 70.1(5) . . ?
C21 C25 Fe1 69.5(5) . . ?
C24 C25 H25 126.1 . . ?
C21 C25 H25 126.1 . . ?
Fe1 C25 H25 125.9 . . ?
N4 C26 C27 102.8(7) . . ?
N4 C26 Cu2 123.8(6) . . ?
C27 C26 Cu2 133.3(6) . . ?
N6 C27 C26 106.2(7) . . ?
N6 C27 C38 121.9(7) . . ?
C26 C27 C38 131.9(7) . . ?
C33 C28 C29 123.2(8) . . ?
C33 C28 N4 118.4(7) . . ?
C29 C28 N4 118.3(7) . . ?
C30 C29 C28 117.0(8) . . ?
C30 C29 C34 120.9(8) . . ?
C28 C29 C34 122.0(8) . . ?
C29 C30 C31 122.4(8) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C32 C31 C30 118.2(8) . . ?
C32 C31 C35 121.0(8) . . ?
C30 C31 C35 120.7(8) . . ?
C31 C32 C33 122.4(8) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C28 C33 C32 116.7(8) . . ?
C28 C33 C36 121.3(8) . . ?
C32 C33 C36 122.0(8) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C42 107.4(7) . . ?
C39 C38 C27 126.3(8) . . ?
C42 C38 C27 126.2(7) . . ?
C39 C38 Fe2 69.4(5) . . ?
C42 C38 Fe2 69.2(4) . . ?
C27 C38 Fe2 127.9(6) . . ?
C40 C39 C38 108.7(7) . . ?
C40 C39 Fe2 69.5(5) . . ?
C38 C39 Fe2 69.9(5) . . ?
C40 C39 H39 125.6 . . ?
C38 C39 H39 125.6 . . ?
Fe2 C39 H39 126.6 . . ?
C39 C40 C41 108.3(8) . . ?
C39 C40 Fe2 70.0(5) . . ?
C41 C40 Fe2 70.1(5) . . ?
C39 C40 H40 125.8 . . ?
C41 C40 H40 125.8 . . ?
Fe2 C40 H40 125.7 . . ?
C40 C41 C42 109.2(7) . . ?
C40 C41 Fe2 69.3(5) . . ?
C42 C41 Fe2 70.0(4) . . ?
C40 C41 H41 125.4 . . ?
C42 C41 H41 125.4 . . ?
Fe2 C41 H41 126.9 . . ?
C41 C42 C38 106.3(7) . . ?
C41 C42 C43 128.9(7) . . ?
C38 C42 C43 124.5(7) . . ?
C41 C42 Fe2 69.4(5) . . ?
C38 C42 Fe2 68.9(4) . . ?
C43 C42 Fe2 130.6(6) . . ?
C44 C43 C42 111.5(7) . . ?
C44 C43 C45 112.0(8) . . ?
C42 C43 C45 108.9(8) . . ?
C44 C43 H43 108.1 . . ?
C42 C43 H43 108.1 . . ?
C45 C43 H43 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C50 108.2(8) . . ?
C47 C46 Fe2 69.6(5) . . ?
C50 C46 Fe2 70.0(5) . . ?
C47 C46 H46 125.9 . . ?
C50 C46 H46 125.9 . . ?
Fe2 C46 H46 126.1 . . ?
C46 C47 C48 108.3(8) . . ?
C46 C47 Fe2 70.4(5) . . ?
C48 C47 Fe2 70.4(5) . . ?
C46 C47 H47 125.9 . . ?
C48 C47 H47 125.9 . . ?
Fe2 C47 H47 125.0 . . ?
C49 C48 C47 106.8(8) . . ?
C49 C48 Fe2 69.4(5) . . ?
C47 C48 Fe2 68.8(5) . . ?
C49 C48 H48 126.6 . . ?
C47 C48 H48 126.6 . . ?
Fe2 C48 H48 126.8 . . ?
C48 C49 C50 109.5(8) . . ?
C48 C49 Fe2 71.0(5) . . ?
C50 C49 Fe2 70.2(5) . . ?
C48 C49 H49 125.3 . . ?
C50 C49 H49 125.3 . . ?
Fe2 C49 H49 125.1 . . ?
C46 C50 C49 107.2(8) . . ?
C46 C50 Fe2 69.8(5) . . ?
C49 C50 Fe2 69.4(5) . . ?
C46 C50 H50 126.4 . . ?
C49 C50 H50 126.4 . . ?
Fe2 C50 H50 126.0 . . ?

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
C1 N1 N2 N3 0.9(10) . . . . ?
C3 N1 N2 N3 -175.2(6) . . . . ?
N1 N2 N3 C2 -0.6(9) . . . . ?
N1 N2 N3 C12 178.2(6) . . . . ?
C26 N4 N5 N6 -0.2(10) . . . . ?
C28 N4 N5 N6 -179.3(6) . . . . ?
N4 N5 N6 C27 0.7(9) . . . . ?
N4 N5 N6 C37 179.3(7) . . . . ?
N2 N1 C1 C2 -0.8(9) . . . . ?
C3 N1 C1 C2 175.0(7) . . . . ?
N2 N1 C1 Cu1 178.9(6) . . . . ?
C3 N1 C1 Cu1 -5.4(11) . . . . ?
N2 N3 C2 C1 0.2(9) . . . . ?
C12 N3 C2 C1 -178.4(8) . . . . ?
N2 N3 C2 C13 -180.0(7) . . . . ?
C12 N3 C2 C13 1.4(12) . . . . ?
N1 C1 C2 N3 0.3(8) . . . . ?
Cu1 C1 C2 N3 -179.3(6) . . . . ?
N1 C1 C2 C13 -179.5(8) . . . . ?
Cu1 C1 C2 C13 0.9(14) . . . . ?
N2 N1 C3 C4 -99.5(9) . . . . ?
C1 N1 C3 C4 84.9(11) . . . . ?
N2 N1 C3 C8 82.7(9) . . . . ?
C1 N1 C3 C8 -92.9(9) . . . . ?
C8 C3 C4 C5 0.2(13) . . . . ?
N1 C3 C4 C5 -177.5(7) . . . . ?
C8 C3 C4 C9 179.7(8) . . . . ?
N1 C3 C4 C9 2.0(12) . . . . ?
C3 C4 C5 C6 -0.8(13) . . . . ?
C9 C4 C5 C6 179.7(8) . . . . ?
C4 C5 C6 C7 1.2(12) . . . . ?
C4 C5 C6 C10 178.2(8) . . . . ?
C5 C6 C7 C8 -1.1(12) . . . . ?
C10 C6 C7 C8 -178.1(8) . . . . ?
C4 C3 C8 C7 0.0(12) . . . . ?
N1 C3 C8 C7 177.7(7) . . . . ?
C4 C3 C8 C11 -178.8(8) . . . . ?
N1 C3 C8 C11 -1.1(12) . . . . ?
C6 C7 C8 C3 0.5(12) . . . . ?
C6 C7 C8 C11 179.3(8) . . . . ?
N3 C2 C13 C14 41.3(11) . . . . ?
C1 C2 C13 C14 -139.0(9) . . . . ?
N3 C2 C13 C17 -138.5(8) . . . . ?
C1 C2 C13 C17 41.3(13) . . . . ?
N3 C2 C13 Fe1 131.2(6) . . . . ?
C1 C2 C13 Fe1 -49.0(12) . . . . ?
C2 C13 C14 C15 178.6(8) . . . . ?
C17 C13 C14 C15 -1.6(9) . . . . ?
Fe1 C13 C14 C15 58.7(6) . . . . ?
C2 C13 C14 Fe1 119.9(8) . . . . ?
C17 C13 C14 Fe1 -60.3(5) . . . . ?
C13 C14 C15 C16 0.8(9) . . . . ?
Fe1 C14 C15 C16 59.2(6) . . . . ?
C13 C14 C15 Fe1 -58.4(6) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
Fe1 C15 C16 C17 59.9(6) . . . . ?
C14 C15 C16 Fe1 -59.6(6) . . . . ?
C15 C16 C17 C18 174.7(8) . . . . ?
Fe1 C16 C17 C18 -126.6(8) . . . . ?
C15 C16 C17 C13 -1.3(9) . . . . ?
Fe1 C16 C17 C13 57.4(5) . . . . ?
C15 C16 C17 Fe1 -58.7(6) . . . . ?
C14 C13 C17 C16 1.8(8) . . . . ?
C2 C13 C17 C16 -178.4(7) . . . . ?
Fe1 C13 C17 C16 -57.5(5) . . . . ?
C14 C13 C17 C18 -174.3(8) . . . . ?
C2 C13 C17 C18 5.5(13) . . . . ?
Fe1 C13 C17 C18 126.4(8) . . . . ?
C14 C13 C17 Fe1 59.3(5) . . . . ?
C2 C13 C17 Fe1 -120.9(8) . . . . ?
C16 C17 C18 C19 25.2(12) . . . . ?
C13 C17 C18 C19 -159.7(8) . . . . ?
Fe1 C17 C18 C19 -67.5(10) . . . . ?
C16 C17 C18 C20 -98.3(9) . . . . ?
C13 C17 C18 C20 76.8(10) . . . . ?
Fe1 C17 C18 C20 169.0(5) . . . . ?
C25 C21 C22 C23 1.1(10) . . . . ?
Fe1 C21 C22 C23 -58.5(6) . . . . ?
C25 C21 C22 Fe1 59.6(6) . . . . ?
C21 C22 C23 C24 -1.9(10) . . . . ?
Fe1 C22 C23 C24 -60.9(6) . . . . ?
C21 C22 C23 Fe1 59.1(6) . . . . ?
C22 C23 C24 C25 1.9(10) . . . . ?
Fe1 C23 C24 C25 -58.8(6) . . . . ?
C22 C23 C24 Fe1 60.6(6) . . . . ?
C23 C24 C25 C21 -1.2(10) . . . . ?
Fe1 C24 C25 C21 -59.5(6) . . . . ?
C23 C24 C25 Fe1 58.3(6) . . . . ?
C22 C21 C25 C24 0.0(10) . . . . ?
Fe1 C21 C25 C24 59.9(6) . . . . ?
C22 C21 C25 Fe1 -59.9(6) . . . . ?
N5 N4 C26 C27 -0.4(9) . . . . ?
C28 N4 C26 C27 178.7(7) . . . . ?
N5 N4 C26 Cu2 -177.3(6) . . . . ?
C28 N4 C26 Cu2 1.7(11) . . . . ?
N5 N6 C27 C26 -1.0(9) . . . . ?
C37 N6 C27 C26 -179.4(8) . . . . ?
N5 N6 C27 C38 179.3(7) . . . . ?
C37 N6 C27 C38 0.8(12) . . . . ?
N4 C26 C27 N6 0.7(8) . . . . ?
Cu2 C26 C27 N6 177.3(6) . . . . ?
N4 C26 C27 C38 -179.6(8) . . . . ?
Cu2 C26 C27 C38 -3.0(14) . . . . ?
N5 N4 C28 C33 91.9(9) . . . . ?
C26 N4 C28 C33 -87.2(10) . . . . ?
N5 N4 C28 C29 -88.8(10) . . . . ?
C26 N4 C28 C29 92.2(10) . . . . ?
C33 C28 C29 C30 0.7(13) . . . . ?
N4 C28 C29 C30 -178.7(8) . . . . ?
C33 C28 C29 C34 179.4(8) . . . . ?
N4 C28 C29 C34 0.1(13) . . . . ?
C28 C29 C30 C31 0.9(14) . . . . ?
C34 C29 C30 C31 -177.8(9) . . . . ?
C29 C30 C31 C32 -1.9(14) . . . . ?
C29 C30 C31 C35 176.0(8) . . . . ?
C30 C31 C32 C33 1.4(13) . . . . ?
C35 C31 C32 C33 -176.6(8) . . . . ?
C29 C28 C33 C32 -1.2(13) . . . . ?
N4 C28 C33 C32 178.1(7) . . . . ?
C29 C28 C33 C36 179.9(8) . . . . ?
N4 C28 C33 C36 -0.7(12) . . . . ?
C31 C32 C33 C28 0.1(12) . . . . ?
C31 C32 C33 C36 179.0(8) . . . . ?
N6 C27 C38 C39 47.1(12) . . . . ?
C26 C27 C38 C39 -132.5(9) . . . . ?
N6 C27 C38 C42 -131.1(9) . . . . ?
C26 C27 C38 C42 49.2(13) . . . . ?
N6 C27 C38 Fe2 138.2(7) . . . . ?
C26 C27 C38 Fe2 -41.5(12) . . . . ?
C42 C38 C39 C40 -0.2(9) . . . . ?
C27 C38 C39 C40 -178.7(8) . . . . ?
Fe2 C38 C39 C40 58.8(6) . . . . ?
C42 C38 C39 Fe2 -59.0(5) . . . . ?
C27 C38 C39 Fe2 122.5(8) . . . . ?
C38 C39 C40 C41 0.8(10) . . . . ?
Fe2 C39 C40 C41 59.8(6) . . . . ?
C38 C39 C40 Fe2 -59.1(6) . . . . ?
C39 C40 C41 C42 -1.1(10) . . . . ?
Fe2 C40 C41 C42 58.7(6) . . . . ?
C39 C40 C41 Fe2 -59.8(6) . . . . ?
C40 C41 C42 C38 0.9(9) . . . . ?
Fe2 C41 C42 C38 59.2(5) . . . . ?
C40 C41 C42 C43 175.5(8) . . . . ?
Fe2 C41 C42 C43 -126.2(9) . . . . ?
C40 C41 C42 Fe2 -58.3(6) . . . . ?
C39 C38 C42 C41 -0.4(9) . . . . ?
C27 C38 C42 C41 178.1(8) . . . . ?
Fe2 C38 C42 C41 -59.5(5) . . . . ?
C39 C38 C42 C43 -175.4(7) . . . . ?
C27 C38 C42 C43 3.1(13) . . . . ?
Fe2 C38 C42 C43 125.5(8) . . . . ?
C39 C38 C42 Fe2 59.1(5) . . . . ?
C27 C38 C42 Fe2 -122.4(8) . . . . ?
C41 C42 C43 C44 29.3(12) . . . . ?
C38 C42 C43 C44 -157.0(8) . . . . ?
Fe2 C42 C43 C44 -66.2(10) . . . . ?
C41 C42 C43 C45 -94.9(10) . . . . ?
C38 C42 C43 C45 78.9(10) . . . . ?
Fe2 C42 C43 C45 169.6(7) . . . . ?
C50 C46 C47 C48 -0.9(10) . . . . ?
Fe2 C46 C47 C48 -60.4(6) . . . . ?
C50 C46 C47 Fe2 59.5(6) . . . . ?
C46 C47 C48 C49 1.2(10) . . . . ?
Fe2 C47 C48 C49 -59.2(6) . . . . ?
C46 C47 C48 Fe2 60.4(6) . . . . ?
C47 C48 C49 C50 -1.1(10) . . . . ?
Fe2 C48 C49 C50 -59.9(6) . . . . ?
C47 C48 C49 Fe2 58.8(6) . . . . ?
C47 C46 C50 C49 0.2(10) . . . . ?
Fe2 C46 C50 C49 59.5(6) . . . . ?
C47 C46 C50 Fe2 -59.3(6) . . . . ?
C48 C49 C50 C46 0.6(10) . . . . ?
Fe2 C49 C50 C46 -59.8(6) . . . . ?
C48 C49 C50 Fe2 60.4(6) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
