# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_Fe1
_database_code_depnum_ccdc_archive 'CCDC 1976361'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2019-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 Cl4 Fe2 N4 O, C H2 Cl2'
_chemical_formula_sum            'C35 H30 Cl6 Fe2 N4 O'
_chemical_formula_weight         847.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNClFe
_chemical_oxdiff_usercomment     'C H N Fe Cl'
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'

_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                   8.0681(3)
_cell_length_b                   22.9447(9)
_cell_length_c                   21.9040(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.360(4)
_cell_angle_gamma                90
_cell_volume                     4037.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7732
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      25.7590
_cell_measurement_theta_min      3.5300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            9241
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.405
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -32.64   0.38   14.00    --    5.00  45.00 165.63   72
  2  ω    -83.00 -49.94   0.38   14.00    --  -14.80  45.00  30.00   87
  3  ω   -103.00 -63.86   0.38   14.00    --  -14.80  45.00 171.06  103
  4  ω   -104.00 -68.66   0.38   14.00    --  -14.80  45.00 150.00   93
  5  ω    -33.00  70.36   0.38   14.00    --  -14.80  45.00 150.00  272
  6  ω    -55.00  72.30   0.38   14.00    --  -14.80  45.00 -19.91  335
  7  ω    -34.00  73.16   0.38   14.00    --  -14.80  45.00  30.00  282
  8  ω     47.00  73.22   0.38   14.00    --  -14.80  45.00 171.06   69
  9  ω     18.00  44.22   0.38   14.00    --  -14.80  45.00 120.00   69
 10  ω    -94.00 -48.78   0.38   14.00    --  -14.80  45.00  90.00  119
 11  ω    -16.00  72.16   0.38   14.00    --  -14.80  45.00  90.00  232
 12  ω    -56.00 -29.78   0.38   14.00    --  -14.80  45.00 120.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0679487000
_diffrn_orient_matrix_UB_12      -0.0167389000
_diffrn_orient_matrix_UB_13      -0.0133885000
_diffrn_orient_matrix_UB_21      0.0538546000
_diffrn_orient_matrix_UB_22      -0.0241164000
_diffrn_orient_matrix_UB_23      -0.0025780000
_diffrn_orient_matrix_UB_31      -0.0170527000
_diffrn_orient_matrix_UB_32      -0.0096858000
_diffrn_orient_matrix_UB_33      0.0295029000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6420
_reflns_number_total             9241
_reflns_odcompleteness_completeness 95.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_reflns_special_details          
;
 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       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.575
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      1.041
_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)+(0.1293P)²+5.7694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2306
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5741(19)
 0.4259(19)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1), C13(H13), C4(H4), C17(H17), C11(H11), C16(H16), C28(H28),
 C2(H2), C15(H15), C34(H34), C12(H12), C27(H27), C33(H33), C21(H21), C3(H3),
 C18(H18), C32(H32), C29(H29), C20(H20), C30(H30), C19(H19)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Fe2 Fe 0.77906(11) 0.28625(4) 0.35169(4) 0.0302(2) Uani 1 1 d . . . . .
Fe1 Fe 0.67518(11) 0.35219(4) 0.21718(4) 0.0271(2) Uani 1 1 d . . . . .
Cl1 Cl 0.89443(19) 0.41652(7) 0.22293(7) 0.0388(4) Uani 1 1 d . . . . .
Cl4 Cl 0.5277(2) 0.27681(8) 0.38484(7) 0.0436(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9143(2) 0.20350(7) 0.37507(8) 0.0444(4) Uani 1 1 d . . . . .
Cl3 Cl 0.9099(3) 0.35959(8) 0.40122(8) 0.0487(4) Uani 1 1 d . . . . .
Cl53 Cl 0.0950(4) 0.45016(14) 0.63750(15) 0.0995(9) Uani 1 1 d . . . . .
Cl51 Cl -0.0078(4) 0.37159(12) 0.73087(15) 0.0951(9) Uani 1 1 d . . . . .
O1 O 0.7617(6) 0.29882(19) 0.27177(18) 0.0342(10) Uani 1 1 d . . . . .
N3 N 0.5203(7) 0.3976(2) 0.2751(2) 0.0317(11) Uani 1 1 d . . . . .
N1 N 0.7327(7) 0.3070(2) 0.1372(2) 0.0297(11) Uani 1 1 d . . . . .
N2 N 0.5599(6) 0.4046(2) 0.1361(2) 0.0287(11) Uani 1 1 d . . . . .
C6 C 0.5838(8) 0.3845(3) 0.0830(3) 0.0317(13) Uani 1 1 d . . . . .
C14 C 0.4590(9) 0.5643(3) 0.1474(3) 0.0362(15) Uani 1 1 d . . . . .
C22 C 0.3694(8) 0.3741(3) 0.2826(3) 0.0359(14) Uani 1 1 d . . . . .
C10 C 0.7176(8) 0.5195(3) 0.1230(3) 0.0359(14) Uani 1 1 d . . . . .
H10 H 0.780547 0.486584 0.116232 0.043 Uiso 1 1 calc R . . . .
C1 C 0.8162(9) 0.2571(3) 0.1416(3) 0.0374(15) Uani 1 1 d . . . . .
H1 H 0.855685 0.243382 0.180210 0.045 Uiso 1 1 calc R . . . .
N4 N 0.4343(7) 0.3037(2) 0.2114(2) 0.0337(11) Uani 1 1 d . . . . .
C8 C 0.4713(8) 0.4580(3) 0.1428(2) 0.0292(13) Uani 1 1 d . . . . .
C13 C 0.5329(9) 0.6194(3) 0.1416(3) 0.0389(15) Uani 1 1 d . . . . .
H13 H 0.471065 0.652799 0.147315 0.047 Uiso 1 1 calc R . . . .
C26 C 0.3549(9) 0.2449(3) 0.1208(3) 0.0387(15) Uani 1 1 d . . . . .
C5 C 0.6774(7) 0.3285(3) 0.0818(3) 0.0290(13) Uani 1 1 d . . . . .
C24 C 0.1804(9) 0.2850(4) 0.2642(4) 0.0516(19) Uani 1 1 d . . . . .
H24A H 0.190686 0.274934 0.306887 0.077 Uiso 1 1 calc GR . . . .
H24B H 0.172447 0.250103 0.239920 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.082155 0.308158 0.254915 0.077 Uiso 1 1 calc GR . . . .
C4 C 0.7030(9) 0.2984(3) 0.0284(3) 0.0383(15) Uani 1 1 d . . . . .
H4 H 0.662293 0.313013 -0.009701 0.046 Uiso 1 1 calc R . . . .
C23 C 0.3308(8) 0.3193(3) 0.2497(3) 0.0336(14) Uani 1 1 d . . . . .
C17 C 0.3124(8) 0.4552(3) 0.1582(3) 0.0371(15) Uani 1 1 d . . . . .
H17 H 0.263164 0.418883 0.161954 0.045 Uiso 1 1 calc R . . . .
C7 C 0.5248(11) 0.4112(3) 0.0221(3) 0.0496(19) Uani 1 1 d . . . . .
H7A H 0.443010 0.440568 0.027861 0.074 Uiso 1 1 calc GR . . . .
H7B H 0.476215 0.381480 -0.004805 0.074 Uiso 1 1 calc GR . . . .
H7C H 0.617415 0.428466 0.004352 0.074 Uiso 1 1 calc GR . . . .
C9 C 0.5494(8) 0.5137(3) 0.1377(2) 0.0320(13) Uani 1 1 d . . . . .
C11 C 0.7858(10) 0.5742(3) 0.1188(3) 0.0447(17) Uani 1 1 d . . . . .
H11 H 0.895838 0.577862 0.110001 0.054 Uiso 1 1 calc R . . . .
C16 C 0.2198(9) 0.5058(3) 0.1686(3) 0.0442(16) Uani 1 1 d . . . . .
H16 H 0.110863 0.502837 0.178838 0.053 Uiso 1 1 calc R . . . .
C28 C 0.2069(9) 0.2856(4) 0.0297(3) 0.0482(18) Uani 1 1 d . . . . .
H28 H 0.154391 0.317086 0.009361 0.058 Uiso 1 1 calc R . . . .
C2 C 0.8466(10) 0.2244(3) 0.0896(3) 0.0458(17) Uani 1 1 d . . . . .
H2 H 0.903134 0.189118 0.093264 0.055 Uiso 1 1 calc R . . . .
C15 C 0.2917(9) 0.5589(3) 0.1634(3) 0.0420(16) Uani 1 1 d . . . . .
H15 H 0.231148 0.592347 0.170383 0.050 Uiso 1 1 calc R . . . .
C34 C 0.5009(10) 0.2007(3) 0.2108(3) 0.0480(18) Uani 1 1 d . . . . .
H34 H 0.549248 0.204162 0.250909 0.058 Uiso 1 1 calc R . . . .
C12 C 0.6921(9) 0.6246(3) 0.1278(3) 0.0401(16) Uani 1 1 d . . . . .
H12 H 0.739277 0.661317 0.124192 0.048 Uiso 1 1 calc R . . . .
C31 C 0.3655(10) 0.1903(3) 0.0894(3) 0.0458(18) Uani 1 1 d . . . . .
C27 C 0.2693(8) 0.2919(3) 0.0893(3) 0.0377(15) Uani 1 1 d . . . . .
H27 H 0.255830 0.327032 0.109477 0.045 Uiso 1 1 calc R . . . .
C33 C 0.5078(13) 0.1466(3) 0.1806(4) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.555282 0.114294 0.201111 0.073 Uiso 1 1 calc R . . . .
C21 C 0.2616(9) 0.4009(3) 0.3191(3) 0.0438(16) Uani 1 1 d . . . . .
H21 H 0.159567 0.383893 0.324899 0.053 Uiso 1 1 calc R . . . .
C3 C 0.7900(10) 0.2464(3) 0.0328(3) 0.0477(19) Uani 1 1 d . . . . .
H3 H 0.810322 0.226204 -0.002513 0.057 Uiso 1 1 calc R . . . .
C18 C 0.5647(10) 0.4476(3) 0.3031(3) 0.0488(18) Uani 1 1 d . . . . .
H18 H 0.668670 0.463454 0.298284 0.059 Uiso 1 1 calc R . . . .
C32 C 0.4430(13) 0.1421(3) 0.1199(4) 0.060(2) Uani 1 1 d . . . . .
H32 H 0.450650 0.106987 0.099201 0.072 Uiso 1 1 calc R . . . .
C25 C 0.4244(9) 0.2485(3) 0.1826(3) 0.0393(15) Uani 1 1 d . . . . .
C29 C 0.2201(11) 0.2327(4) -0.0017(3) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.177950 0.229490 -0.042574 0.070 Uiso 1 1 calc R . . . .
C20 C 0.3070(12) 0.4533(4) 0.3471(4) 0.067(2) Uani 1 1 d . . . . .
H20 H 0.234525 0.472624 0.370847 0.081 Uiso 1 1 calc R . . . .
C30 C 0.2942(12) 0.1867(4) 0.0278(4) 0.062(2) Uani 1 1 d . . . . .
H30 H 0.298850 0.151497 0.007014 0.074 Uiso 1 1 calc R . . . .
C19 C 0.4589(13) 0.4762(4) 0.3393(5) 0.069(3) Uani 1 1 d . . . . .
H19 H 0.491739 0.511148 0.358349 0.083 Uiso 1 1 calc R . . . .
C35 C 0.1239(16) 0.4264(5) 0.7128(5) 0.087(3) Uani 1 1 d . . . . .
H35A H 0.237735 0.412950 0.721047 0.105 Uiso 1 1 calc R . . . .
H35B H 0.109368 0.459343 0.739589 0.105 Uiso 1 1 calc R . . . .


_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
Fe2 Cl4 2.2274(19) . ?
Fe2 Cl2 2.2255(19) . ?
Fe2 Cl3 2.216(2) . ?
Fe2 O1 1.767(4) . ?
Fe1 Cl1 2.2983(17) . ?
Fe1 O1 1.806(4) . ?
Fe1 N3 2.135(5) . ?
Fe1 N1 2.124(5) . ?
Fe1 N2 2.270(5) . ?
Fe1 N4 2.233(5) . ?
Cl53 C35 1.732(11) . ?
Cl51 C35 1.717(11) . ?
N3 C22 1.356(8) . ?
N3 C18 1.333(9) . ?
N1 C1 1.327(8) . ?
N1 C5 1.347(7) . ?
N2 C6 1.282(8) . ?
N2 C8 1.433(8) . ?
C6 C5 1.492(9) . ?
C6 C7 1.504(8) . ?
C14 C13 1.409(9) . ?
C14 C9 1.399(9) . ?
C14 C15 1.431(10) . ?
C22 C23 1.469(9) . ?
C22 C21 1.380(9) . ?
C10 C9 1.430(9) . ?
C10 C11 1.376(9) . ?
C1 C2 1.405(9) . ?
N4 C23 1.289(8) . ?
N4 C25 1.415(9) . ?
C8 C17 1.357(9) . ?
C8 C9 1.433(9) . ?
C13 C12 1.352(10) . ?
C26 C31 1.436(10) . ?
C26 C27 1.424(9) . ?
C26 C25 1.419(9) . ?
C5 C4 1.391(8) . ?
C24 C23 1.503(9) . ?
C4 C3 1.383(10) . ?
C17 C16 1.410(10) . ?
C11 C12 1.405(10) . ?
C16 C15 1.359(10) . ?
C28 C27 1.362(9) . ?
C28 C29 1.404(11) . ?
C2 C3 1.379(10) . ?
C34 C33 1.411(11) . ?
C34 C25 1.376(10) . ?
C31 C32 1.408(11) . ?
C31 C30 1.420(10) . ?
C33 C32 1.385(12) . ?
C21 C20 1.384(12) . ?
C18 C19 1.384(11) . ?
C29 C30 1.348(12) . ?
C20 C19 1.358(13) . ?

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
Cl2 Fe2 Cl4 106.49(8) . . ?
Cl3 Fe2 Cl4 108.72(8) . . ?
Cl3 Fe2 Cl2 109.53(8) . . ?
O1 Fe2 Cl4 110.39(16) . . ?
O1 Fe2 Cl2 111.05(15) . . ?
O1 Fe2 Cl3 110.56(15) . . ?
O1 Fe1 Cl1 98.72(15) . . ?
O1 Fe1 N3 98.56(19) . . ?
O1 Fe1 N1 96.56(19) . . ?
O1 Fe1 N2 169.04(19) . . ?
O1 Fe1 N4 88.9(2) . . ?
N3 Fe1 Cl1 98.28(15) . . ?
N3 Fe1 N2 89.23(18) . . ?
N3 Fe1 N4 73.9(2) . . ?
N1 Fe1 Cl1 97.61(15) . . ?
N1 Fe1 N3 156.1(2) . . ?
N1 Fe1 N2 73.67(19) . . ?
N1 Fe1 N4 88.0(2) . . ?
N2 Fe1 Cl1 87.69(13) . . ?
N4 Fe1 Cl1 169.91(15) . . ?
N4 Fe1 N2 85.90(18) . . ?
Fe2 O1 Fe1 139.2(3) . . ?
C22 N3 Fe1 117.4(4) . . ?
C18 N3 Fe1 123.1(5) . . ?
C18 N3 C22 119.5(6) . . ?
C1 N1 Fe1 120.7(4) . . ?
C1 N1 C5 120.3(5) . . ?
C5 N1 Fe1 119.0(4) . . ?
C6 N2 Fe1 115.7(4) . . ?
C6 N2 C8 121.2(5) . . ?
C8 N2 Fe1 123.0(3) . . ?
N2 C6 C5 116.4(5) . . ?
N2 C6 C7 126.7(6) . . ?
C5 C6 C7 117.0(5) . . ?
C13 C14 C15 121.1(6) . . ?
C9 C14 C13 120.0(7) . . ?
C9 C14 C15 118.9(6) . . ?
N3 C22 C23 115.7(5) . . ?
N3 C22 C21 121.0(6) . . ?
C21 C22 C23 123.3(6) . . ?
C11 C10 C9 119.6(7) . . ?
N1 C1 C2 121.8(6) . . ?
C23 N4 Fe1 116.0(4) . . ?
C23 N4 C25 121.7(5) . . ?
C25 N4 Fe1 119.0(4) . . ?
C17 C8 N2 118.4(6) . . ?
C17 C8 C9 119.6(6) . . ?
C9 C8 N2 121.8(6) . . ?
C12 C13 C14 121.3(7) . . ?
C27 C26 C31 118.5(6) . . ?
C25 C26 C31 118.1(6) . . ?
C25 C26 C27 123.4(6) . . ?
N1 C5 C6 115.2(5) . . ?
N1 C5 C4 120.9(6) . . ?
C4 C5 C6 123.9(5) . . ?
C3 C4 C5 118.9(6) . . ?
C22 C23 C24 118.9(6) . . ?
N4 C23 C22 115.8(5) . . ?
N4 C23 C24 125.3(6) . . ?
C8 C17 C16 121.8(6) . . ?
C14 C9 C10 118.4(6) . . ?
C14 C9 C8 119.3(6) . . ?
C10 C9 C8 122.3(6) . . ?
C10 C11 C12 121.2(7) . . ?
C15 C16 C17 119.2(7) . . ?
C27 C28 C29 121.6(7) . . ?
C3 C2 C1 117.9(7) . . ?
C16 C15 C14 121.2(6) . . ?
C25 C34 C33 121.7(7) . . ?
C13 C12 C11 119.5(7) . . ?
C32 C31 C26 120.1(6) . . ?
C32 C31 C30 121.9(7) . . ?
C30 C31 C26 117.9(7) . . ?
C28 C27 C26 120.2(7) . . ?
C32 C33 C34 119.2(7) . . ?
C22 C21 C20 119.3(7) . . ?
C2 C3 C4 120.1(6) . . ?
N3 C18 C19 121.2(7) . . ?
C33 C32 C31 120.6(7) . . ?
N4 C25 C26 118.5(6) . . ?
C34 C25 N4 120.6(6) . . ?
C34 C25 C26 120.3(7) . . ?
C30 C29 C28 119.5(7) . . ?
C19 C20 C21 119.0(8) . . ?
C29 C30 C31 122.2(8) . . ?
C20 C19 C18 120.0(8) . . ?
Cl51 C35 Cl53 114.8(6) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.026 0.000 0.000 179 53 ' '
2 0.000 0.500 0.000 107 39 ' '
3 0.000 1.000 0.500 107 39 ' '
4 -0.023 0.500 0.500 179 53 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.761
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5741(19)
2 0.4259(19)
####################################################################### 
# 
# 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_Fe3
_database_code_depnum_ccdc_archive 'CCDC 1976362'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2020-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 Cl Fe N4, Cl4 Fe'
_chemical_formula_sum            'C50 H44 Cl5 Fe2 N4'
_chemical_formula_weight         989.84
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N Fe Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   17.3261(6)
_cell_length_b                   11.7076(3)
_cell_length_c                   28.3441(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.766(4)
_cell_angle_gamma                90
_cell_volume                     5505.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9425
_cell_measurement_temperature    170.00(12)
_cell_measurement_theta_max      72.4930
_cell_measurement_theta_min      2.6720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35721
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.537
_diffrn_reflns_theta_min         2.664
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  87.00   0.50    1.80    --   46.95  40.00  66.00   62
  2  ω     91.00 124.00   0.50    7.00    --  103.25  40.00  66.00   66
  3  ω     93.00 169.00   0.50    7.00    --  103.25  45.00  90.00  152
  4  ω     98.00 141.00   0.50    7.00    --  103.25  45.00 150.00   86
  5  ω     87.00 115.00   0.50    7.00    --  103.25 -45.00  60.00   56
  6  ω     50.00 117.00   0.50    7.00    --  103.25 -15.00  90.00  134
  7  ω     53.00 104.00   0.50    7.00    --  103.25 -94.00 120.00  102
  8  ω     44.00  82.00   0.50    7.00    --  103.25 -45.00  60.00   76
  9  ω     31.00 115.00   0.50    7.00    --  103.25 -40.00 -87.00  168
 10  ω     17.00  86.00   0.50    1.80    --   46.95-125.00-180.00  138
 11  ω    -10.00  39.00   0.50    1.80    --   46.95 -40.00 -87.00   98
 12  ω    -58.00  23.00   0.50    1.80    --  -46.95  40.00  66.00  162
 13  ω    -60.00 -35.00   0.50    7.00    --  -99.00  40.00  66.00   50
 14  ω   -116.00 -34.00   0.50    1.80    --  -46.95 -40.00 -87.00  164
 15  ω    -64.00 -37.00   0.50    7.00    --  -99.00  45.00 -90.00   54
 16  ω    -93.00 -67.00   0.50    7.00    --  -99.00  45.00 -90.00   52
 17  ω   -111.00 -66.00   0.50    7.00    --  -99.00  30.00-120.00   90
 18  ω   -118.00 -89.00   0.50    7.00    --  -99.00 -15.00-180.00   58
 19  ω   -146.00-103.00   0.50    7.00    --  -99.00 -40.00 -87.00   86
 20  ω   -167.00-120.00   0.50    7.00    --  -99.00 -15.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0527099000
_diffrn_orient_matrix_UB_12      -0.0647056000
_diffrn_orient_matrix_UB_13      0.0451463000
_diffrn_orient_matrix_UB_21      0.0731672000
_diffrn_orient_matrix_UB_22      0.0119330000
_diffrn_orient_matrix_UB_23      -0.0202177000
_diffrn_orient_matrix_UB_31      0.0223159000
_diffrn_orient_matrix_UB_32      0.1139511000
_diffrn_orient_matrix_UB_33      0.0278087000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7953
_reflns_number_total             10867
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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         1.262
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.1178
_refine_ls_restrained_S_all      2.033
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3074
_refine_ls_wR_factor_ref         0.3179
_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:
 C18(H18), C43(H43)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C44(H44A,H44B,H44C)
;
_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 0.76694(5) 1.04211(7) 0.68703(4) 0.0466(3) Uani 1 1 d . . . . .
Cl1 Cl 0.86012(12) 1.13322(19) 0.66074(8) 0.0820(6) Uani 1 1 d . . . . .
N1 N 0.6927(3) 0.9749(4) 0.61924(19) 0.0488(11) Uani 1 1 d . . . . .
N2 N 0.7597(3) 0.8613(4) 0.70147(19) 0.0510(11) Uani 1 1 d . . . . .
N3 N 0.8088(3) 1.0758(4) 0.76455(19) 0.0476(11) Uani 1 1 d . . . . .
N4 N 0.6645(3) 1.1131(4) 0.70440(19) 0.0480(11) Uani 1 1 d . . . . .
C1 C 0.6615(4) 1.0316(6) 0.5777(2) 0.0596(16) Uani 1 1 d . . . . .
H1 H 0.675965 1.107772 0.576210 0.071 Uiso 1 1 calc R . . . .
C2 C 0.6087(5) 0.9837(7) 0.5364(3) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.588637 1.026152 0.507784 0.086 Uiso 1 1 calc R . . . .
C3 C 0.5862(5) 0.8704(7) 0.5388(3) 0.079(2) Uani 1 1 d . . . . .
H3 H 0.550460 0.836030 0.511568 0.095 Uiso 1 1 calc R . . . .
C4 C 0.6171(5) 0.8097(6) 0.5813(3) 0.0673(18) Uani 1 1 d . . . . .
H4 H 0.601635 0.734358 0.583774 0.081 Uiso 1 1 calc R . . . .
C5 C 0.6721(4) 0.8631(5) 0.6209(2) 0.0520(14) Uani 1 1 d . . . . .
C6 C 0.7134(4) 0.8026(5) 0.6668(2) 0.0528(14) Uani 1 1 d . . . . .
C7 C 0.6962(5) 0.6783(6) 0.6710(3) 0.0695(19) Uani 1 1 d . . . . .
H7A H 0.728170 0.633977 0.655221 0.104 Uiso 1 1 calc GR . . . .
H7B H 0.640058 0.663821 0.655415 0.104 Uiso 1 1 calc GR . . . .
H7C H 0.709239 0.657426 0.705198 0.104 Uiso 1 1 calc GR . . . .
C8 C 0.8121(4) 0.8116(5) 0.7458(2) 0.0524(14) Uani 1 1 d . . . . .
C9 C 0.7802(4) 0.8003(5) 0.7870(3) 0.0574(15) Uani 1 1 d . . . . .
C10 C 0.7004(4) 0.8229(6) 0.7848(3) 0.0638(17) Uani 1 1 d . . . . .
H10 H 0.664412 0.844133 0.754853 0.077 Uiso 1 1 calc R . . . .
C11 C 0.6730(6) 0.8146(8) 0.8265(4) 0.083(2) Uani 1 1 d . . . . .
H11 H 0.619149 0.828960 0.823991 0.100 Uiso 1 1 calc R . . . .
C12 C 0.7259(7) 0.7850(8) 0.8712(4) 0.090(3) Uani 1 1 d . . . . .
H12 H 0.708354 0.782432 0.899209 0.107 Uiso 1 1 calc R . . . .
C13 C 0.8021(7) 0.7602(9) 0.8743(3) 0.089(3) Uani 1 1 d . . . . .
H13 H 0.835863 0.738991 0.904980 0.107 Uiso 1 1 calc R . . . .
C14 C 0.8361(5) 0.7639(7) 0.8330(3) 0.075(2) Uani 1 1 d . . . . .
C15 C 0.9147(5) 0.7422(8) 0.8348(3) 0.081(2) Uani 1 1 d . . . . .
H15 H 0.950747 0.719305 0.864472 0.097 Uiso 1 1 calc R . . . .
C16 C 0.9406(5) 0.7531(7) 0.7950(3) 0.081(2) Uani 1 1 d . . . . .
H16 H 0.994160 0.736211 0.797824 0.097 Uiso 1 1 calc R . . . .
C17 C 0.8900(4) 0.7891(6) 0.7487(3) 0.0604(16) Uani 1 1 d . . . . .
C18 C 0.9218(5) 0.8031(7) 0.7046(3) 0.0691(19) Uani 1 1 d . . . . .
H18 H 0.894315 0.869972 0.686517 0.083 Uiso 1 1 calc R . . . .
C19 C 1.0111(4) 0.8272(7) 0.7167(3) 0.077(2) Uani 1 1 d . . . . .
H19A H 1.025308 0.887006 0.740774 0.115 Uiso 1 1 calc GR . . . .
H19B H 1.023830 0.850483 0.687309 0.115 Uiso 1 1 calc GR . . . .
H19C H 1.040765 0.759289 0.729563 0.115 Uiso 1 1 calc GR . . . .
C20 C 0.8992(4) 0.7032(7) 0.6696(3) 0.0684(19) Uani 1 1 d . . . . .
C21 C 0.8740(6) 0.7222(11) 0.6194(3) 0.098(3) Uani 1 1 d . . . . .
H21 H 0.870732 0.796391 0.607242 0.117 Uiso 1 1 calc R . . . .
C22 C 0.8535(7) 0.6298(14) 0.5865(4) 0.116(4) Uani 1 1 d . . . . .
H22 H 0.835576 0.643608 0.552782 0.139 Uiso 1 1 calc R . . . .
C23 C 0.8591(6) 0.5249(12) 0.6026(4) 0.100(3) Uani 1 1 d . . . . .
H23 H 0.845745 0.465676 0.579859 0.120 Uiso 1 1 calc R . . . .
C24 C 0.8844(5) 0.4979(9) 0.6528(4) 0.090(3) Uani 1 1 d . . . . .
H24 H 0.889514 0.422622 0.663739 0.108 Uiso 1 1 calc R . . . .
C25 C 0.9020(5) 0.5912(7) 0.6860(3) 0.075(2) Uani 1 1 d . . . . .
H25 H 0.915760 0.576925 0.719661 0.090 Uiso 1 1 calc R . . . .
C26 C 0.8841(4) 1.0568(5) 0.7940(3) 0.0554(15) Uani 1 1 d . . . . .
H26 H 0.924169 1.037442 0.779579 0.066 Uiso 1 1 calc R . . . .
C27 C 0.9036(4) 1.0648(6) 0.8435(3) 0.0674(19) Uani 1 1 d . . . . .
H27 H 0.956027 1.050795 0.862811 0.081 Uiso 1 1 calc R . . . .
C28 C 0.8441(5) 1.0942(8) 0.8651(3) 0.076(2) Uani 1 1 d . . . . .
H28 H 0.856154 1.100564 0.899163 0.092 Uiso 1 1 calc R . . . .
C29 C 0.7668(5) 1.1140(6) 0.8356(3) 0.0653(17) Uani 1 1 d . . . . .
H29 H 0.726091 1.133185 0.849539 0.078 Uiso 1 1 calc R . . . .
C30 C 0.7509(4) 1.1052(5) 0.7861(2) 0.0493(13) Uani 1 1 d . . . . .
C31 C 0.6708(4) 1.1301(5) 0.7496(2) 0.0481(13) Uani 1 1 d . . . . .
C32 C 0.6058(4) 1.1758(6) 0.7691(3) 0.0623(16) Uani 1 1 d . . . . .
H32A H 0.623958 1.244959 0.787118 0.093 Uiso 1 1 calc GR . . . .
H32B H 0.592912 1.120394 0.790676 0.093 Uiso 1 1 calc GR . . . .
H32C H 0.558717 1.191461 0.742258 0.093 Uiso 1 1 calc GR . . . .
C33 C 0.5908(3) 1.1424(5) 0.6666(2) 0.0442(12) Uani 1 1 d . . . . .
C34 C 0.5289(3) 1.0598(5) 0.6534(2) 0.0490(13) Uani 1 1 d . . . . .
C35 C 0.5336(5) 0.9496(5) 0.6747(3) 0.0616(16) Uani 1 1 d . . . . .
H35 H 0.578760 0.930924 0.700500 0.074 Uiso 1 1 calc R . . . .
C36 C 0.4758(5) 0.8718(6) 0.6590(3) 0.074(2) Uani 1 1 d . . . . .
H36 H 0.482769 0.799338 0.673064 0.089 Uiso 1 1 calc R . . . .
C37 C 0.4038(6) 0.8968(7) 0.6213(3) 0.081(2) Uani 1 1 d . . . . .
H37 H 0.362620 0.843185 0.611649 0.098 Uiso 1 1 calc R . . . .
C38 C 0.3968(4) 1.0038(7) 0.5992(3) 0.0703(19) Uani 1 1 d . . . . .
H38 H 0.350817 1.020867 0.573693 0.084 Uiso 1 1 calc R . . . .
C39 C 0.4573(4) 1.0868(6) 0.6145(2) 0.0530(14) Uani 1 1 d . . . . .
C40 C 0.4537(4) 1.1952(6) 0.5920(2) 0.0589(16) Uani 1 1 d . . . . .
H40 H 0.407218 1.216668 0.567764 0.071 Uiso 1 1 calc R . . . .
C41 C 0.5164(4) 1.2678(5) 0.6050(2) 0.0536(14) Uani 1 1 d . . . . .
H41 H 0.512286 1.337260 0.588594 0.064 Uiso 1 1 calc R . . . .
C42 C 0.5870(4) 1.2437(5) 0.6419(2) 0.0512(14) Uani 1 1 d . . . . .
C43 C 0.6611(4) 1.3231(5) 0.6542(2) 0.0528(14) Uani 1 1 d . . . . .
H43 H 0.708339 1.274443 0.657412 0.063 Uiso 1 1 calc R . . . .
C44 C 0.6587(5) 1.4090(6) 0.6130(3) 0.0681(19) Uani 1 1 d . . . . .
H44A H 0.660383 1.368656 0.583795 0.102 Uiso 1 1 calc GR . . . .
H44B H 0.704353 1.459181 0.623149 0.102 Uiso 1 1 calc GR . . . .
H44C H 0.609960 1.452946 0.606143 0.102 Uiso 1 1 calc GR . . . .
C45 C 0.6742(4) 1.3840(5) 0.7032(2) 0.0519(14) Uani 1 1 d . . . . .
C46 C 0.6138(4) 1.4410(5) 0.7155(3) 0.0591(16) Uani 1 1 d . . . . .
H46 H 0.562116 1.440648 0.693633 0.071 Uiso 1 1 calc R . . . .
C47 C 0.6276(5) 1.4993(6) 0.7598(3) 0.0671(18) Uani 1 1 d . . . . .
H47 H 0.585437 1.534849 0.768266 0.081 Uiso 1 1 calc R . . . .
C48 C 0.7041(6) 1.5035(7) 0.7908(3) 0.075(2) Uani 1 1 d . . . . .
H48 H 0.714341 1.545405 0.819863 0.090 Uiso 1 1 calc R . . . .
C49 C 0.7669(5) 1.4467(7) 0.7799(3) 0.072(2) Uani 1 1 d . . . . .
H49 H 0.818322 1.448150 0.802033 0.086 Uiso 1 1 calc R . . . .
C50 C 0.7527(4) 1.3878(6) 0.7360(3) 0.0600(16) Uani 1 1 d . . . . .
H50 H 0.794797 1.350862 0.728037 0.072 Uiso 1 1 calc R . . . .
Fe2 Fe 0.36115(8) 0.57694(10) 0.54095(4) 0.0658(3) Uani 1 1 d . . . . .
Cl2 Cl 0.3651(4) 0.4239(2) 0.50066(11) 0.226(3) Uani 1 1 d . . . . .
Cl3 Cl 0.43179(17) 0.56258(18) 0.61856(7) 0.0921(7) Uani 1 1 d . . . . .
Cl4 Cl 0.3972(4) 0.7279(3) 0.50965(10) 0.179(2) Uani 1 1 d . . . . .
Cl5 Cl 0.2383(3) 0.6141(10) 0.53579(18) 0.341(6) 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 Cl1 2.2347(19) . ?
Fe1 N1 2.131(5) . ?
Fe1 N2 2.167(5) . ?
Fe1 N3 2.143(5) . ?
Fe1 N4 2.142(5) . ?
N1 C1 1.325(8) . ?
N1 C5 1.361(8) . ?
N2 C6 1.275(8) . ?
N2 C8 1.443(8) . ?
N3 C26 1.348(8) . ?
N3 C30 1.362(8) . ?
N4 C31 1.269(8) . ?
N4 C33 1.452(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(9) . ?
C5 C6 1.475(9) . ?
C6 C7 1.497(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.434(9) . ?
C8 C17 1.354(9) . ?
C9 C10 1.392(10) . ?
C9 C14 1.448(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.328(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.456(13) . ?
C14 C15 1.371(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.336(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.416(11) . ?
C17 C18 1.513(11) . ?
C18 H18 0.9800 . ?
C18 C19 1.511(10) . ?
C18 C20 1.510(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.382(12) . ?
C20 C25 1.388(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.404(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.305(17) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.416(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.348(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.353(10) . ?
C30 C31 1.501(8) . ?
C31 C32 1.491(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.413(8) . ?
C33 C42 1.369(8) . ?
C34 C35 1.416(9) . ?
C34 C39 1.437(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.333(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.419(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.404(9) . ?
C39 C40 1.414(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.343(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.391(9) . ?
C42 C43 1.541(9) . ?
C43 H43 0.9800 . ?
C43 C44 1.534(9) . ?
C43 C45 1.518(9) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.368(9) . ?
C45 C50 1.410(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.364(11) . ?
C48 H48 0.9300 . ?
C48 C49 1.383(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.383(10) . ?
C50 H50 0.9300 . ?
Fe2 Cl2 2.136(3) . ?
Fe2 Cl3 2.194(2) . ?
Fe2 Cl4 2.150(3) . ?
Fe2 Cl5 2.135(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 Cl1 100.47(15) . . ?
N1 Fe1 N2 75.93(19) . . ?
N1 Fe1 N3 158.55(19) . . ?
N1 Fe1 N4 91.49(19) . . ?
N2 Fe1 Cl1 128.01(16) . . ?
N3 Fe1 Cl1 100.97(14) . . ?
N3 Fe1 N2 90.41(19) . . ?
N4 Fe1 Cl1 128.14(15) . . ?
N4 Fe1 N2 103.84(19) . . ?
N4 Fe1 N3 75.58(19) . . ?
C1 N1 Fe1 127.0(4) . . ?
C1 N1 C5 117.9(5) . . ?
C5 N1 Fe1 114.9(4) . . ?
C6 N2 Fe1 116.0(4) . . ?
C6 N2 C8 123.5(5) . . ?
C8 N2 Fe1 120.1(4) . . ?
C26 N3 Fe1 125.9(5) . . ?
C26 N3 C30 118.0(6) . . ?
C30 N3 Fe1 115.6(4) . . ?
C31 N4 Fe1 117.2(4) . . ?
C31 N4 C33 120.5(5) . . ?
C33 N4 Fe1 122.3(4) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(7) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(7) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(7) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.0(6) . . ?
N1 C5 C6 115.3(5) . . ?
C4 C5 C6 122.7(6) . . ?
N2 C6 C5 117.3(5) . . ?
N2 C6 C7 123.9(6) . . ?
C5 C6 C7 118.7(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N2 116.9(6) . . ?
C17 C8 N2 119.8(6) . . ?
C17 C8 C9 123.0(6) . . ?
C8 C9 C14 116.5(7) . . ?
C10 C9 C8 123.9(7) . . ?
C10 C9 C14 119.6(7) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(8) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(9) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(9) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 117.8 . . ?
C12 C13 C14 124.3(9) . . ?
C14 C13 H13 117.8 . . ?
C9 C14 C13 114.4(8) . . ?
C15 C14 C9 119.1(8) . . ?
C15 C14 C13 126.3(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.5(8) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 118.5 . . ?
C15 C16 C17 122.9(8) . . ?
C17 C16 H16 118.5 . . ?
C8 C17 C16 116.9(7) . . ?
C8 C17 C18 121.5(6) . . ?
C16 C17 C18 121.6(7) . . ?
C17 C18 H18 106.3 . . ?
C19 C18 C17 115.2(7) . . ?
C19 C18 H18 106.3 . . ?
C20 C18 C17 111.8(6) . . ?
C20 C18 H18 106.3 . . ?
C20 C18 C19 110.3(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C18 119.8(8) . . ?
C21 C20 C25 117.8(9) . . ?
C25 C20 C18 122.4(7) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(11) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(11) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.7(11) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 121.8 . . ?
C23 C24 C25 116.5(10) . . ?
C25 C24 H24 121.8 . . ?
C20 C25 C24 121.8(9) . . ?
C20 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
N3 C26 H26 118.6 . . ?
N3 C26 C27 122.7(6) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(6) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(7) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(7) . . ?
C30 C29 H29 120.4 . . ?
N3 C30 C31 113.1(5) . . ?
C29 C30 N3 121.9(6) . . ?
C29 C30 C31 124.9(6) . . ?
N4 C31 C30 117.4(6) . . ?
N4 C31 C32 125.3(5) . . ?
C32 C31 C30 117.3(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N4 118.2(5) . . ?
C42 C33 N4 118.9(5) . . ?
C42 C33 C34 122.5(6) . . ?
C33 C34 C35 124.4(6) . . ?
C33 C34 C39 118.3(5) . . ?
C35 C34 C39 117.3(6) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.4(7) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.5(8) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 121.0 . . ?
C38 C37 C36 117.9(7) . . ?
C38 C37 H37 121.0 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(7) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C34 119.1(6) . . ?
C38 C39 C40 123.4(6) . . ?
C40 C39 C34 117.4(6) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.1(6) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 123.0(6) . . ?
C42 C41 H41 118.5 . . ?
C33 C42 C41 117.5(6) . . ?
C33 C42 C43 119.5(6) . . ?
C41 C42 C43 122.9(6) . . ?
C42 C43 H43 106.8 . . ?
C44 C43 C42 112.7(6) . . ?
C44 C43 H43 106.8 . . ?
C45 C43 C42 112.6(5) . . ?
C45 C43 H43 106.8 . . ?
C45 C43 C44 110.7(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C43 122.6(6) . . ?
C46 C45 C50 118.7(6) . . ?
C50 C45 C43 118.6(6) . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.7(7) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.9(8) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.3(7) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(7) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 H50 120.1 . . ?
C49 C50 C45 119.8(7) . . ?
C49 C50 H50 120.1 . . ?
Cl2 Fe2 Cl3 112.16(11) . . ?
Cl2 Fe2 Cl4 114.27(19) . . ?
Cl4 Fe2 Cl3 109.42(13) . . ?
Cl5 Fe2 Cl2 108.6(3) . . ?
Cl5 Fe2 Cl3 109.94(16) . . ?
Cl5 Fe2 Cl4 101.9(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 N1 C1 C2 -174.6(6) . . . . ?
Fe1 N1 C5 C4 173.1(5) . . . . ?
Fe1 N1 C5 C6 -8.3(7) . . . . ?
Fe1 N2 C6 C5 1.7(7) . . . . ?
Fe1 N2 C6 C7 -175.7(5) . . . . ?
Fe1 N2 C8 C9 95.5(6) . . . . ?
Fe1 N2 C8 C17 -77.8(7) . . . . ?
Fe1 N3 C26 C27 -170.4(5) . . . . ?
Fe1 N3 C30 C29 171.1(5) . . . . ?
Fe1 N3 C30 C31 -11.0(6) . . . . ?
Fe1 N4 C31 C30 3.5(7) . . . . ?
Fe1 N4 C31 C32 -178.3(5) . . . . ?
Fe1 N4 C33 C34 92.8(6) . . . . ?
Fe1 N4 C33 C42 -80.7(6) . . . . ?
N1 C1 C2 C3 0.8(12) . . . . ?
N1 C5 C6 N2 4.4(9) . . . . ?
N1 C5 C6 C7 -178.0(6) . . . . ?
N2 C8 C9 C10 7.0(9) . . . . ?
N2 C8 C9 C14 -172.6(6) . . . . ?
N2 C8 C17 C16 172.8(6) . . . . ?
N2 C8 C17 C18 -6.5(10) . . . . ?
N3 C26 C27 C28 -0.3(11) . . . . ?
N3 C30 C31 N4 5.1(8) . . . . ?
N3 C30 C31 C32 -173.2(5) . . . . ?
N4 C33 C34 C35 0.2(9) . . . . ?
N4 C33 C34 C39 -177.2(5) . . . . ?
N4 C33 C42 C41 178.2(5) . . . . ?
N4 C33 C42 C43 0.8(9) . . . . ?
C1 N1 C5 C4 -3.0(9) . . . . ?
C1 N1 C5 C6 175.7(6) . . . . ?
C1 C2 C3 C4 -0.4(13) . . . . ?
C2 C3 C4 C5 -1.6(13) . . . . ?
C3 C4 C5 N1 3.4(11) . . . . ?
C3 C4 C5 C6 -175.2(7) . . . . ?
C4 C5 C6 N2 -176.9(6) . . . . ?
C4 C5 C6 C7 0.7(10) . . . . ?
C5 N1 C1 C2 0.8(10) . . . . ?
C6 N2 C8 C9 -91.7(7) . . . . ?
C6 N2 C8 C17 95.1(8) . . . . ?
C8 N2 C6 C5 -171.5(5) . . . . ?
C8 N2 C6 C7 11.1(10) . . . . ?
C8 C9 C10 C11 -177.6(7) . . . . ?
C8 C9 C14 C13 176.6(7) . . . . ?
C8 C9 C14 C15 -0.2(10) . . . . ?
C8 C17 C18 C19 153.8(7) . . . . ?
C8 C17 C18 C20 -79.2(8) . . . . ?
C9 C8 C17 C16 0.0(10) . . . . ?
C9 C8 C17 C18 -179.4(6) . . . . ?
C9 C10 C11 C12 1.0(12) . . . . ?
C9 C14 C15 C16 -0.5(13) . . . . ?
C10 C9 C14 C13 -3.0(10) . . . . ?
C10 C9 C14 C15 -179.8(7) . . . . ?
C10 C11 C12 C13 -2.6(14) . . . . ?
C11 C12 C13 C14 1.3(16) . . . . ?
C12 C13 C14 C9 1.5(13) . . . . ?
C12 C13 C14 C15 178.0(10) . . . . ?
C13 C14 C15 C16 -176.9(9) . . . . ?
C14 C9 C10 C11 1.9(11) . . . . ?
C14 C15 C16 C17 1.0(15) . . . . ?
C15 C16 C17 C8 -0.8(12) . . . . ?
C15 C16 C17 C18 178.6(8) . . . . ?
C16 C17 C18 C19 -25.5(10) . . . . ?
C16 C17 C18 C20 101.5(8) . . . . ?
C17 C8 C9 C10 -180.0(6) . . . . ?
C17 C8 C9 C14 0.5(9) . . . . ?
C17 C18 C20 C21 138.4(7) . . . . ?
C17 C18 C20 C25 -41.0(9) . . . . ?
C18 C20 C21 C22 179.5(9) . . . . ?
C18 C20 C25 C24 -176.9(7) . . . . ?
C19 C18 C20 C21 -92.0(9) . . . . ?
C19 C18 C20 C25 88.5(9) . . . . ?
C20 C21 C22 C23 -1.3(17) . . . . ?
C21 C20 C25 C24 3.7(11) . . . . ?
C21 C22 C23 C24 0.9(18) . . . . ?
C22 C23 C24 C25 1.7(14) . . . . ?
C23 C24 C25 C20 -4.0(12) . . . . ?
C25 C20 C21 C22 -1.0(13) . . . . ?
C26 N3 C30 C29 -0.9(9) . . . . ?
C26 N3 C30 C31 177.0(5) . . . . ?
C26 C27 C28 C29 0.3(12) . . . . ?
C27 C28 C29 C30 -0.6(12) . . . . ?
C28 C29 C30 N3 0.9(11) . . . . ?
C28 C29 C30 C31 -176.8(7) . . . . ?
C29 C30 C31 N4 -177.1(6) . . . . ?
C29 C30 C31 C32 4.6(9) . . . . ?
C30 N3 C26 C27 0.6(9) . . . . ?
C31 N4 C33 C34 -87.9(7) . . . . ?
C31 N4 C33 C42 98.6(7) . . . . ?
C33 N4 C31 C30 -175.8(5) . . . . ?
C33 N4 C31 C32 2.4(9) . . . . ?
C33 C34 C35 C36 -175.8(7) . . . . ?
C33 C34 C39 C38 177.0(6) . . . . ?
C33 C34 C39 C40 -0.1(9) . . . . ?
C33 C42 C43 C44 160.0(6) . . . . ?
C33 C42 C43 C45 -73.9(7) . . . . ?
C34 C33 C42 C41 5.0(9) . . . . ?
C34 C33 C42 C43 -172.5(5) . . . . ?
C34 C35 C36 C37 -3.0(12) . . . . ?
C34 C39 C40 C41 3.0(10) . . . . ?
C35 C34 C39 C38 -0.7(9) . . . . ?
C35 C34 C39 C40 -177.7(6) . . . . ?
C35 C36 C37 C38 3.1(12) . . . . ?
C36 C37 C38 C39 -2.1(12) . . . . ?
C37 C38 C39 C34 1.0(11) . . . . ?
C37 C38 C39 C40 177.8(7) . . . . ?
C38 C39 C40 C41 -173.9(7) . . . . ?
C39 C34 C35 C36 1.7(10) . . . . ?
C39 C40 C41 C42 -2.1(11) . . . . ?
C40 C41 C42 C33 -1.9(10) . . . . ?
C40 C41 C42 C43 175.4(6) . . . . ?
C41 C42 C43 C44 -17.2(9) . . . . ?
C41 C42 C43 C45 108.8(7) . . . . ?
C42 C33 C34 C35 173.5(6) . . . . ?
C42 C33 C34 C39 -4.0(9) . . . . ?
C42 C43 C45 C46 -49.6(8) . . . . ?
C42 C43 C45 C50 134.4(6) . . . . ?
C43 C45 C46 C47 -177.9(6) . . . . ?
C43 C45 C50 C49 177.4(6) . . . . ?
C44 C43 C45 C46 77.6(8) . . . . ?
C44 C43 C45 C50 -98.5(7) . . . . ?
C45 C46 C47 C48 2.7(11) . . . . ?
C46 C45 C50 C49 1.1(10) . . . . ?
C46 C47 C48 C49 -3.0(12) . . . . ?
C47 C48 C49 C50 2.4(12) . . . . ?
C48 C49 C50 C45 -1.4(11) . . . . ?
C50 C45 C46 C47 -1.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.517
_oxdiff_exptl_absorpt_empirical_full_min 0.491
####################################################################### 
# 
# 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_Co3
_database_code_depnum_ccdc_archive 'CCDC 1976363'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2019-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 H22 Cl2 Co N2)'
_chemical_formula_sum            'C50 H0.50 Cl4 Co2 N4'
_chemical_formula_weight         916.70
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C N H Co Cl'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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                   8.9259(2)
_cell_length_b                   13.5150(3)
_cell_length_c                   19.0721(5)
_cell_angle_alpha                88.106(2)
_cell_angle_beta                 88.243(2)
_cell_angle_gamma                85.866(2)
_cell_volume                     2292.57(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13090
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      28.9440
_cell_measurement_theta_min      3.5180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             901
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42040
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.717
_diffrn_reflns_theta_min         3.477
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -35.00   0.50   10.00    --    5.00  45.00 171.70   52
  2  ω   -103.00 -12.00   0.50   10.00    --  -14.80  45.00 165.68  182
  3  ω    -32.00  -6.00   0.50   10.00    --  -14.80  45.00  90.00   52
  4  ω     -1.00  27.00   0.50   10.00    --  -14.80  45.00  60.00   56
  5  ω   -104.00  74.00   0.50   10.00    --  -14.80  45.00 120.00  356
  6  ω    -84.00 -59.00   0.50   10.00    --  -14.80  45.00  90.00   50
  7  ω    -86.00 -60.00   0.50   10.00    --  -14.80  45.00  60.00   52
  8  ω      1.00  27.00   0.50   10.00    --  -14.80  45.00  90.00   52
  9  ω      4.00  74.00   0.50   10.00    --  -14.80  45.00 -15.95  140
 10  ω    -19.00  57.00   0.50   10.00    --  -14.80  45.00  30.00  152
 11  ω    -55.00  73.00   0.50   10.00    --  -14.80  45.00 179.14  256
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0751037000
_diffrn_orient_matrix_UB_12      -0.0110416000
_diffrn_orient_matrix_UB_13      0.0104396000
_diffrn_orient_matrix_UB_21      0.0173695000
_diffrn_orient_matrix_UB_22      -0.0231028000
_diffrn_orient_matrix_UB_23      -0.0323933000
_diffrn_orient_matrix_UB_31      0.0202617000
_diffrn_orient_matrix_UB_32      0.0459978000
_diffrn_orient_matrix_UB_33      -0.0150814000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9018
_reflns_number_total             12534
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_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       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         12534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.051
_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)+(0.0358P)²+0.2758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Co1 Co 0.05850(3) 0.51551(2) 0.91343(2) 0.02148(7) Uani 1 1 d . . . . .
Co2 Co 0.58872(3) 0.87890(2) 0.50433(2) 0.02696(7) Uani 1 1 d . . . . .
Cl2 Cl 0.16801(5) 0.52537(3) 1.02398(2) 0.02701(10) Uani 1 1 d . . . . .
Cl1 Cl -0.04922(6) 0.64033(3) 0.84556(2) 0.03238(11) Uani 1 1 d . . . . .
Cl4 Cl 0.65959(6) 1.04107(4) 0.47690(3) 0.03788(13) Uani 1 1 d . . . . .
Cl3 Cl 0.54170(8) 0.76096(4) 0.42763(3) 0.04854(15) Uani 1 1 d . . . . .
N1 N 0.28042(17) 0.52917(11) 0.87229(7) 0.0238(3) Uani 1 1 d . . . . .
N3 N 0.61770(17) 0.80955(10) 0.60242(7) 0.0235(3) Uani 1 1 d . . . . .
N2 N 0.10312(17) 0.38555(10) 0.85885(7) 0.0222(3) Uani 1 1 d . . . . .
N4 N 0.82082(19) 0.83462(11) 0.50460(8) 0.0288(4) Uani 1 1 d . . . . .
C33 C 0.4931(2) 0.79266(13) 0.64953(9) 0.0250(4) Uani 1 1 d . . . . .
C8 C -0.0104(2) 0.31895(12) 0.84569(9) 0.0233(4) Uani 1 1 d . . . . .
C6 C 0.2360(2) 0.37007(13) 0.83123(9) 0.0255(4) Uani 1 1 d . . . . .
C9 C -0.0873(2) 0.33253(13) 0.78144(9) 0.0243(4) Uani 1 1 d . . . . .
C45 C 0.6556(2) 0.95788(13) 0.72838(10) 0.0268(4) Uani 1 1 d . . . . .
C39 C 0.3059(2) 0.68387(14) 0.69543(10) 0.0302(4) Uani 1 1 d . . . . .
C5 C 0.3417(2) 0.44698(13) 0.84152(9) 0.0248(4) Uani 1 1 d . . . . .
C17 C -0.0472(2) 0.24785(13) 0.89561(9) 0.0255(4) Uani 1 1 d . . . . .
C30 C 0.8694(2) 0.78979(13) 0.56405(10) 0.0279(4) Uani 1 1 d . . . . .
C43 C 0.5087(2) 0.96699(13) 0.68975(10) 0.0265(4) Uani 1 1 d . . . . .
H43 H 0.533437 0.982948 0.640438 0.032 Uiso 1 1 calc R . . . .
C42 C 0.4366(2) 0.86820(13) 0.69174(9) 0.0259(4) Uani 1 1 d . . . . .
C14 C -0.1993(2) 0.26691(13) 0.76708(9) 0.0270(4) Uani 1 1 d . . . . .
C31 C 0.7505(2) 0.77471(13) 0.61808(9) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.3672(2) 0.60348(15) 0.88138(10) 0.0325(4) Uani 1 1 d . . . . .
H1 H 0.324541 0.660403 0.902324 0.039 Uiso 1 1 calc R . . . .
C20 C 0.1872(2) 0.18744(14) 0.95757(10) 0.0287(4) Uani 1 1 d . . . . .
C44 C 0.4046(2) 1.05328(14) 0.71692(11) 0.0340(5) Uani 1 1 d . . . . .
H44A H 0.387689 1.044306 0.766606 0.051 Uiso 1 1 calc GR . . . .
H44B H 0.310364 1.054988 0.693779 0.051 Uiso 1 1 calc GR . . . .
H44C H 0.450374 1.114610 0.707408 0.051 Uiso 1 1 calc GR . . . .
C16 C -0.1579(2) 0.18393(13) 0.87894(10) 0.0300(4) Uani 1 1 d . . . . .
H16 H -0.182465 0.134521 0.911496 0.036 Uiso 1 1 calc R . . . .
C50 C 0.7878(2) 0.98462(15) 0.69564(11) 0.0347(5) Uani 1 1 d . . . . .
H50 H 0.786558 1.009290 0.649544 0.042 Uiso 1 1 calc R . . . .
C18 C 0.0312(2) 0.23830(13) 0.96533(10) 0.0276(4) Uani 1 1 d . . . . .
H18 H 0.043434 0.305855 0.980297 0.033 Uiso 1 1 calc R . . . .
C34 C 0.4294(2) 0.69950(13) 0.64913(10) 0.0275(4) Uani 1 1 d . . . . .
C7 C 0.2879(2) 0.28160(14) 0.78927(11) 0.0353(5) Uani 1 1 d . . . . .
H7A H 0.207014 0.238923 0.786229 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.371067 0.245985 0.811771 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.318739 0.303194 0.742942 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.3126(2) 0.84982(15) 0.73698(10) 0.0317(4) Uani 1 1 d . . . . .
H41 H 0.272718 0.899979 0.765735 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4916(2) 0.43886(16) 0.82056(11) 0.0369(5) Uani 1 1 d . . . . .
H4 H 0.532703 0.381400 0.799787 0.044 Uiso 1 1 calc R . . . .
C40 C 0.2498(2) 0.76085(14) 0.73968(10) 0.0329(5) Uani 1 1 d . . . . .
H40 H 0.169647 0.750633 0.770756 0.039 Uiso 1 1 calc R . . . .
C35 C 0.4818(3) 0.62228(14) 0.60387(11) 0.0344(5) Uani 1 1 d . . . . .
H35 H 0.561476 0.631876 0.572382 0.041 Uiso 1 1 calc R . . . .
C10 C -0.0603(2) 0.41024(14) 0.73212(10) 0.0315(4) Uani 1 1 d . . . . .
H10 H 0.011870 0.454218 0.740914 0.038 Uiso 1 1 calc R . . . .
C46 C 0.6606(2) 0.92206(14) 0.79762(10) 0.0321(4) Uani 1 1 d . . . . .
H46 H 0.572729 0.903787 0.820449 0.039 Uiso 1 1 calc R . . . .
C47 C 0.7934(3) 0.91327(15) 0.83282(11) 0.0385(5) Uani 1 1 d . . . . .
H47 H 0.794793 0.889507 0.879141 0.046 Uiso 1 1 calc R . . . .
C3 C 0.5798(2) 0.51656(17) 0.83068(12) 0.0410(5) Uani 1 1 d . . . . .
H3 H 0.680871 0.512134 0.816872 0.049 Uiso 1 1 calc R . . . .
C15 C -0.2302(2) 0.19167(14) 0.81709(10) 0.0311(4) Uani 1 1 d . . . . .
H15 H -0.300834 0.146845 0.807740 0.037 Uiso 1 1 calc R . . . .
C12 C -0.2472(3) 0.35567(15) 0.65695(10) 0.0366(5) Uani 1 1 d . . . . .
H12 H -0.299526 0.363633 0.615482 0.044 Uiso 1 1 calc R . . . .
C13 C -0.2760(2) 0.28002(15) 0.70324(10) 0.0319(4) Uani 1 1 d . . . . .
H13 H -0.347305 0.236254 0.692717 0.038 Uiso 1 1 calc R . . . .
C11 C -0.1391(3) 0.42138(15) 0.67169(11) 0.0385(5) Uani 1 1 d . . . . .
H11 H -0.120663 0.473223 0.640044 0.046 Uiso 1 1 calc R . . . .
C19 C -0.0621(3) 0.18774(15) 1.02317(10) 0.0359(5) Uani 1 1 d . . . . .
H19A H -0.163679 0.216393 1.022953 0.054 Uiso 1 1 calc GR . . . .
H19B H -0.019815 0.197134 1.067944 0.054 Uiso 1 1 calc GR . . . .
H19C H -0.061192 0.118035 1.014810 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.3121(3) 0.23408(17) 0.97601(11) 0.0399(5) Uani 1 1 d . . . . .
H21 H 0.300611 0.296898 0.994792 0.048 Uiso 1 1 calc R . . . .
C25 C 0.2074(3) 0.09266(14) 0.93119(11) 0.0360(5) Uani 1 1 d . . . . .
H25 H 0.124185 0.060032 0.918968 0.043 Uiso 1 1 calc R . . . .
C38 C 0.2402(3) 0.59130(15) 0.69635(12) 0.0386(5) Uani 1 1 d . . . . .
H38 H 0.159644 0.580166 0.726957 0.046 Uiso 1 1 calc R . . . .
C32 C 0.7904(3) 0.71987(15) 0.68508(10) 0.0357(5) Uani 1 1 d . . . . .
H32A H 0.701768 0.715338 0.714462 0.053 Uiso 1 1 calc GR . . . .
H32B H 0.862795 0.754720 0.708911 0.053 Uiso 1 1 calc GR . . . .
H32C H 0.832393 0.654334 0.674882 0.053 Uiso 1 1 calc GR . . . .
C26 C 0.9204(3) 0.84771(16) 0.45222(11) 0.0395(5) Uani 1 1 d . . . . .
H26 H 0.887250 0.879191 0.410866 0.047 Uiso 1 1 calc R . . . .
C2 C 0.5165(2) 0.60031(17) 0.86136(11) 0.0396(5) Uani 1 1 d . . . . .
H2 H 0.573403 0.653904 0.868496 0.048 Uiso 1 1 calc R . . . .
C24 C 0.3501(3) 0.04616(17) 0.92288(12) 0.0452(6) Uani 1 1 d . . . . .
H24 H 0.362245 -0.017577 0.905642 0.054 Uiso 1 1 calc R . . . .
C27 C 1.0700(3) 0.81674(16) 0.45662(13) 0.0444(6) Uani 1 1 d . . . . .
H27 H 1.135973 0.826363 0.418716 0.053 Uiso 1 1 calc R . . . .
C28 C 1.1201(3) 0.77190(17) 0.51708(14) 0.0480(6) Uani 1 1 d . . . . .
H28 H 1.220958 0.750686 0.521286 0.058 Uiso 1 1 calc R . . . .
C48 C 0.9248(3) 0.93971(16) 0.79940(12) 0.0417(5) Uani 1 1 d . . . . .
H48 H 1.014682 0.933695 0.823095 0.050 Uiso 1 1 calc R . . . .
C49 C 0.9222(3) 0.97507(16) 0.73076(12) 0.0426(5) Uani 1 1 d . . . . .
H49 H 1.010497 0.992523 0.707998 0.051 Uiso 1 1 calc R . . . .
C36 C 0.4160(3) 0.53400(15) 0.60628(12) 0.0410(5) Uani 1 1 d . . . . .
H36 H 0.452297 0.483708 0.576826 0.049 Uiso 1 1 calc R . . . .
C37 C 0.2948(3) 0.51830(15) 0.65244(12) 0.0439(6) Uani 1 1 d . . . . .
H37 H 0.251003 0.457875 0.653320 0.053 Uiso 1 1 calc R . . . .
C29 C 1.0190(3) 0.75826(17) 0.57230(12) 0.0445(6) Uani 1 1 d . . . . .
H29 H 1.050958 0.728328 0.614366 0.053 Uiso 1 1 calc R . . . .
C22 C 0.4545(3) 0.18783(19) 0.96671(13) 0.0510(6) Uani 1 1 d . . . . .
H22 H 0.538199 0.220196 0.978524 0.061 Uiso 1 1 calc R . . . .
C23 C 0.4728(3) 0.09407(19) 0.94003(13) 0.0506(6) Uani 1 1 d . . . . .
H23 H 0.568701 0.063442 0.933706 0.061 Uiso 1 1 calc R . . . .


_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
Co1 Cl2 2.3626(5) . ?
Co1 Cl2 2.4056(5) 2_567 ?
Co1 Cl1 2.2680(5) . ?
Co1 N1 2.1263(16) . ?
Co1 N2 2.0789(14) . ?
Co2 Cl4 2.3624(5) . ?
Co2 Cl4 2.4170(6) 2_676 ?
Co2 Cl3 2.2683(6) . ?
Co2 N3 2.0794(14) . ?
Co2 N4 2.1146(17) . ?
N1 C5 1.347(2) . ?
N1 C1 1.330(2) . ?
N3 C33 1.435(2) . ?
N3 C31 1.283(2) . ?
N2 C8 1.436(2) . ?
N2 C6 1.289(2) . ?
N4 C30 1.337(2) . ?
N4 C26 1.333(3) . ?
C33 C42 1.378(3) . ?
C33 C34 1.419(3) . ?
C8 C9 1.423(2) . ?
C8 C17 1.380(3) . ?
C6 C5 1.475(3) . ?
C6 C7 1.498(2) . ?
C9 C14 1.422(3) . ?
C9 C10 1.415(3) . ?
C45 C43 1.519(3) . ?
C45 C50 1.383(3) . ?
C45 C46 1.392(3) . ?
C39 C34 1.415(3) . ?
C39 C40 1.415(3) . ?
C39 C38 1.419(3) . ?
C5 C4 1.383(3) . ?
C17 C16 1.409(3) . ?
C17 C18 1.519(3) . ?
C30 C31 1.477(3) . ?
C30 C29 1.384(3) . ?
C43 C42 1.522(3) . ?
C43 C44 1.532(2) . ?
C42 C41 1.414(3) . ?
C14 C15 1.407(3) . ?
C14 C13 1.415(3) . ?
C31 C32 1.496(3) . ?
C1 C2 1.373(3) . ?
C20 C18 1.513(3) . ?
C20 C21 1.380(3) . ?
C20 C25 1.389(3) . ?
C16 C15 1.359(3) . ?
C50 C49 1.388(3) . ?
C18 C19 1.534(3) . ?
C34 C35 1.420(3) . ?
C41 C40 1.362(3) . ?
C4 C3 1.379(3) . ?
C35 C36 1.366(3) . ?
C10 C11 1.367(3) . ?
C46 C47 1.377(3) . ?
C47 C48 1.382(3) . ?
C3 C2 1.369(3) . ?
C12 C13 1.362(3) . ?
C12 C11 1.398(3) . ?
C21 C22 1.384(3) . ?
C25 C24 1.386(3) . ?
C38 C37 1.368(3) . ?
C26 C27 1.374(3) . ?
C24 C23 1.365(4) . ?
C27 C28 1.358(3) . ?
C28 C29 1.382(3) . ?
C48 C49 1.379(3) . ?
C36 C37 1.397(3) . ?
C22 C23 1.378(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
Cl2 Co1 Cl2 87.173(18) . 2_567 ?
Cl1 Co1 Cl2 128.34(2) . . ?
Cl1 Co1 Cl2 96.374(19) . 2_567 ?
N1 Co1 Cl2 84.83(4) . . ?
N1 Co1 Cl2 168.16(4) . 2_567 ?
N1 Co1 Cl1 95.43(4) . . ?
N2 Co1 Cl2 99.30(5) . 2_567 ?
N2 Co1 Cl2 117.82(4) . . ?
N2 Co1 Cl1 112.39(4) . . ?
N2 Co1 N1 76.89(6) . . ?
Cl4 Co2 Cl4 84.67(2) . 2_676 ?
Cl3 Co2 Cl4 101.28(2) . 2_676 ?
Cl3 Co2 Cl4 127.10(2) . . ?
N3 Co2 Cl4 99.34(4) . 2_676 ?
N3 Co2 Cl4 123.17(5) . . ?
N3 Co2 Cl3 107.79(4) . . ?
N3 Co2 N4 76.36(6) . . ?
N4 Co2 Cl4 166.25(5) . 2_676 ?
N4 Co2 Cl4 86.86(4) . . ?
N4 Co2 Cl3 92.48(5) . . ?
Co1 Cl2 Co1 92.827(18) . 2_567 ?
Co2 Cl4 Co2 95.33(2) . 2_676 ?
C5 N1 Co1 113.99(12) . . ?
C1 N1 Co1 127.03(13) . . ?
C1 N1 C5 118.44(17) . . ?
C33 N3 Co2 121.97(11) . . ?
C31 N3 Co2 117.92(13) . . ?
C31 N3 C33 119.90(15) . . ?
C8 N2 Co1 122.77(11) . . ?
C6 N2 Co1 117.22(13) . . ?
C6 N2 C8 119.75(15) . . ?
C30 N4 Co2 115.28(13) . . ?
C26 N4 Co2 126.48(14) . . ?
C26 N4 C30 118.24(18) . . ?
C42 C33 N3 119.05(16) . . ?
C42 C33 C34 122.44(18) . . ?
C34 C33 N3 118.48(16) . . ?
C9 C8 N2 117.61(15) . . ?
C17 C8 N2 120.41(16) . . ?
C17 C8 C9 121.91(17) . . ?
N2 C6 C5 116.39(16) . . ?
N2 C6 C7 124.77(18) . . ?
C5 C6 C7 118.83(17) . . ?
C14 C9 C8 118.55(16) . . ?
C10 C9 C8 122.91(18) . . ?
C10 C9 C14 118.51(17) . . ?
C50 C45 C43 120.90(17) . . ?
C50 C45 C46 118.35(19) . . ?
C46 C45 C43 120.76(18) . . ?
C34 C39 C38 119.26(19) . . ?
C40 C39 C34 119.46(18) . . ?
C40 C39 C38 121.3(2) . . ?
N1 C5 C6 114.69(16) . . ?
N1 C5 C4 121.15(18) . . ?
C4 C5 C6 124.15(17) . . ?
C8 C17 C16 117.51(17) . . ?
C8 C17 C18 120.88(17) . . ?
C16 C17 C18 121.60(16) . . ?
N4 C30 C31 114.53(17) . . ?
N4 C30 C29 121.74(19) . . ?
C29 C30 C31 123.70(18) . . ?
C45 C43 C42 110.70(14) . . ?
C45 C43 C44 111.06(16) . . ?
C42 C43 C44 113.69(17) . . ?
C33 C42 C43 120.28(17) . . ?
C33 C42 C41 117.78(17) . . ?
C41 C42 C43 121.92(16) . . ?
C15 C14 C9 118.75(17) . . ?
C15 C14 C13 122.45(19) . . ?
C13 C14 C9 118.81(17) . . ?
N3 C31 C30 115.85(16) . . ?
N3 C31 C32 124.98(18) . . ?
C30 C31 C32 119.17(17) . . ?
N1 C1 C2 123.26(19) . . ?
C21 C20 C18 120.95(18) . . ?
C21 C20 C25 118.63(19) . . ?
C25 C20 C18 120.41(19) . . ?
C15 C16 C17 122.54(18) . . ?
C45 C50 C49 120.8(2) . . ?
C17 C18 C19 112.73(17) . . ?
C20 C18 C17 111.51(15) . . ?
C20 C18 C19 111.52(15) . . ?
C33 C34 C35 123.29(19) . . ?
C39 C34 C33 118.02(17) . . ?
C39 C34 C35 118.67(18) . . ?
C40 C41 C42 121.94(18) . . ?
C3 C4 C5 119.54(19) . . ?
C41 C40 C39 120.32(19) . . ?
C36 C35 C34 120.4(2) . . ?
C11 C10 C9 120.8(2) . . ?
C47 C46 C45 121.0(2) . . ?
C46 C47 C48 120.0(2) . . ?
C2 C3 C4 119.0(2) . . ?
C16 C15 C14 120.59(19) . . ?
C13 C12 C11 120.10(19) . . ?
C12 C13 C14 121.09(19) . . ?
C10 C11 C12 120.71(19) . . ?
C20 C21 C22 120.3(2) . . ?
C24 C25 C20 120.8(2) . . ?
C37 C38 C39 120.4(2) . . ?
N4 C26 C27 122.9(2) . . ?
C3 C2 C1 118.6(2) . . ?
C23 C24 C25 119.9(2) . . ?
C28 C27 C26 119.1(2) . . ?
C27 C28 C29 119.0(2) . . ?
C49 C48 C47 119.8(2) . . ?
C48 C49 C50 120.0(2) . . ?
C35 C36 C37 120.8(2) . . ?
C38 C37 C36 120.4(2) . . ?
C28 C29 C30 119.0(2) . . ?
C23 C22 C21 120.4(2) . . ?
C24 C23 C22 120.0(2) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 113 20 ' '
2 0.094 0.160 0.708 8 0 ' '
3 0.393 0.824 0.893 13 0 ' '
4 0.492 0.425 0.979 11 0 ' '
5 0.509 0.581 0.023 9 0 ' '
6 0.607 0.176 0.107 12 0 ' '
7 0.906 0.840 0.292 9 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.833
#==END
