# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_050817a_jing
_database_code_depnum_ccdc_archive 'CCDC 1868077'
_audit_update_record             
;
2018-09-16 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_audit_creation_date             2017-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H24 Fe N6, 2(Cl O4)'
_chemical_formula_sum            'C35 H24 Cl2 Fe N6 O8'
_chemical_formula_weight         783.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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'

_symmetry_space_group_name_H-M_alt 'P -1'
_cell_length_a                   11.4470(5)
_cell_length_b                   11.5457(5)
_cell_length_c                   13.5944(6)
_cell_angle_alpha                94.038(3)
_cell_angle_beta                 105.644(4)
_cell_angle_gamma                103.365(4)
_cell_volume                     1666.29(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5193
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.6950
_cell_measurement_theta_min      7.9910
_cell_oxdiff_angle_alpha         94.038(3)
_cell_oxdiff_angle_beta          105.644(4)
_cell_oxdiff_angle_gamma         103.365(4)
_cell_oxdiff_length_a            11.4470(5)
_cell_oxdiff_length_b            11.5457(5)
_cell_oxdiff_length_c            13.5944(6)
_cell_oxdiff_measurement_reflns_used 5193
_cell_oxdiff_volume              1666.29(12)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12136
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.804
_diffrn_reflns_theta_min         3.410
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1270
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   85.00  177.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  137.00  173.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   63.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega   90.00  118.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   63.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega   46.00   72.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   42.00   69.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   43.00   81.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00  115.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -16.2110 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   88.00  146.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   80.00  146.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
 10 omega   77.00  102.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -152.4240 25

#__ type_ start__ end____ width___ exp.time_
 11 omega   44.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -57.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   43.00   70.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   83.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   64.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   68.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   74.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
 17 omega    2.00   91.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000 -125.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
 18 omega   34.00   62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 19 omega  -11.00   30.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
 20 omega  -10.00   80.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -99.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
 21 omega   35.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
 22 omega   50.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00   68.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega   44.00   70.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   49.00   76.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   47.00   72.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   39.00   72.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 28 omega   41.00  146.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000   90.0000 105

#__ type_ start__ end____ width___ exp.time_
 29 omega   85.00  178.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 30 omega   25.00  125.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
 31 omega  -16.00   98.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -19.0000  -90.0000 114

#__ type_ start__ end____ width___ exp.time_
 32 omega  -69.00  -40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 33 omega  -66.00   12.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000   57.0000 -120.0000 78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0898480000
_diffrn_orient_matrix_UB_12      -0.0519893000
_diffrn_orient_matrix_UB_13      0.0617297000
_diffrn_orient_matrix_UB_21      -0.0800802000
_diffrn_orient_matrix_UB_22      -0.0943647000
_diffrn_orient_matrix_UB_23      -0.0941011000
_diffrn_orient_matrix_UB_31      0.0804252000
_diffrn_orient_matrix_UB_32      -0.0871020000
_diffrn_orient_matrix_UB_33      0.0383071000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5798
_reflns_number_total             6344
_reflns_odcompleteness_completeness 96.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.67
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.629
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.112
_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)+(0.0899P)²+2.6781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C31(H31), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80467(5) 0.75912(5) 0.27948(4) 0.02765(17) Uani 1 1 d . . . . .
N1 N 0.6975(3) 0.6455(3) 0.1391(2) 0.0310(6) Uani 1 1 d . . . . .
N2 N 0.6287(3) 0.7539(3) 0.3076(3) 0.0374(7) Uani 1 1 d . . . . .
N3 N 0.8527(3) 0.8205(3) 0.4377(2) 0.0330(7) Uani 1 1 d . . . . .
N4 N 1.0040(3) 0.8321(3) 0.3268(2) 0.0255(6) Uani 1 1 d . . . . .
N5 N 0.8285(3) 0.9056(3) 0.1823(2) 0.0301(6) Uani 1 1 d . . . . .
N6 N 0.8255(3) 0.5902(3) 0.3398(3) 0.0394(8) Uani 1 1 d . . . . .
C1 C 0.7672(4) 0.5944(3) 0.0951(3) 0.0347(8) Uani 1 1 d . . . . .
H1 H 0.838220 0.575223 0.138669 0.042 Uiso 1 1 calc R . . . .
C2 C 0.7415(4) 0.5671(4) -0.0121(3) 0.0422(10) Uani 1 1 d . . . . .
H2 H 0.792990 0.529011 -0.040118 0.051 Uiso 1 1 calc R . . . .
C3 C 0.6420(4) 0.5961(4) -0.0745(3) 0.0443(10) Uani 1 1 d . . . . .
H3 H 0.625596 0.582464 -0.147284 0.053 Uiso 1 1 calc R . . . .
C4 C 0.5909(4) 0.6675(3) 0.0775(3) 0.0339(8) Uani 1 1 d . . . . .
C5 C 0.5630(4) 0.6462(4) -0.0321(3) 0.0423(10) Uani 1 1 d . . . . .
C6 C 0.4567(5) 0.6769(4) -0.0949(4) 0.0546(13) Uani 1 1 d . . . . .
H6 H 0.437576 0.663281 -0.167888 0.066 Uiso 1 1 calc R . . . .
C7 C 0.3827(5) 0.7253(4) -0.0513(5) 0.0605(14) Uani 1 1 d . . . . .
H7 H 0.313706 0.748504 -0.093847 0.073 Uiso 1 1 calc R . . . .
C8 C 0.4069(4) 0.7416(4) 0.0558(4) 0.0530(12) Uani 1 1 d . . . . .
H8 H 0.352110 0.774266 0.084182 0.064 Uiso 1 1 calc R . . . .
C9 C 0.5077(4) 0.7121(3) 0.1228(4) 0.0404(9) Uani 1 1 d . . . . .
C10 C 0.5160(4) 0.7200(4) 0.2339(4) 0.0420(10) Uani 1 1 d . . . . .
C11 C 0.4047(5) 0.6906(5) 0.2619(5) 0.0609(14) Uani 1 1 d . . . . .
H11 H 0.325997 0.660804 0.210387 0.073 Uiso 1 1 calc R . . . .
C12 C 0.4104(6) 0.7053(6) 0.3650(6) 0.0766(19) Uani 1 1 d . . . . .
H12 H 0.335350 0.686821 0.384684 0.092 Uiso 1 1 calc R . . . .
C13 C 0.5253(6) 0.7467(6) 0.4395(5) 0.0735(18) Uani 1 1 d . . . . .
H13 H 0.530070 0.760323 0.510369 0.088 Uiso 1 1 calc R . . . .
C14 C 0.6339(4) 0.7682(4) 0.4087(4) 0.0474(11) Uani 1 1 d . . . . .
C15 C 0.7608(4) 0.8022(4) 0.4827(3) 0.0420(10) Uani 1 1 d . . . . .
C16 C 0.7903(6) 0.8102(4) 0.5900(4) 0.0587(14) Uani 1 1 d . . . . .
H16 H 0.725602 0.797347 0.622550 0.070 Uiso 1 1 calc R . . . .
C17 C 0.9150(6) 0.8370(5) 0.6481(4) 0.0582(14) Uani 1 1 d . . . . .
H17 H 0.936065 0.843075 0.721169 0.070 Uiso 1 1 calc R . . . .
C18 C 1.0092(5) 0.8552(4) 0.6008(3) 0.0452(10) Uani 1 1 d . . . . .
H18 H 1.095173 0.874257 0.640082 0.054 Uiso 1 1 calc R . . . .
C19 C 0.9735(4) 0.8446(3) 0.4933(3) 0.0323(8) Uani 1 1 d . . . . .
C20 C 1.0607(4) 0.8568(3) 0.4300(3) 0.0305(8) Uani 1 1 d . . . . .
C21 C 1.1902(4) 0.8952(4) 0.4696(3) 0.0396(9) Uani 1 1 d . . . . .
H21 H 1.229313 0.909959 0.542019 0.048 Uiso 1 1 calc R . . . .
C22 C 1.2618(4) 0.9118(4) 0.4018(3) 0.0443(10) Uani 1 1 d . . . . .
H22 H 1.350953 0.935704 0.427085 0.053 Uiso 1 1 calc R . . . .
C23 C 1.2022(4) 0.8931(4) 0.2969(3) 0.0362(8) Uani 1 1 d . . . . .
H23 H 1.250067 0.907530 0.249679 0.043 Uiso 1 1 calc R . . . .
C24 C 1.0714(3) 0.8531(3) 0.2606(3) 0.0259(7) Uani 1 1 d . . . . .
C25 C 1.0037(3) 0.8413(3) 0.1491(3) 0.0279(7) Uani 1 1 d . . . . .
C26 C 1.0559(4) 0.8017(4) 0.0768(3) 0.0374(9) Uani 1 1 d . . . . .
H26 H 1.129871 0.774931 0.099841 0.045 Uiso 1 1 calc R . . . .
C27 C 1.0037(5) 0.7998(4) -0.0292(3) 0.0492(12) Uani 1 1 d . . . . .
H27 H 1.038762 0.767669 -0.077263 0.059 Uiso 1 1 calc R . . . .
C28 C 0.9024(5) 0.8444(4) -0.0623(3) 0.0516(13) Uani 1 1 d . . . . .
H28 H 0.869351 0.846727 -0.134002 0.062 Uiso 1 1 calc R . . . .
C29 C 0.8448(4) 0.8873(4) 0.0073(3) 0.0384(9) Uani 1 1 d . . . . .
C30 C 0.8922(3) 0.8794(3) 0.1142(3) 0.0267(7) Uani 1 1 d . . . . .
C31 C 0.7416(4) 0.9354(4) -0.0247(4) 0.0510(12) Uani 1 1 d . . . . .
H31 H 0.708871 0.942173 -0.095534 0.061 Uiso 1 1 calc R . . . .
C32 C 0.6882(4) 0.9722(4) 0.0453(4) 0.0539(14) Uani 1 1 d . . . . .
H32 H 0.622243 1.010637 0.025096 0.065 Uiso 1 1 calc R . . . .
C33 C 0.7322(4) 0.9527(3) 0.1485(4) 0.0399(9) Uani 1 1 d . . . . .
H33 H 0.690857 0.974328 0.196186 0.048 Uiso 1 1 calc R . . . .
C34 C 0.8347(4) 0.5038(4) 0.3724(3) 0.0418(10) Uani 1 1 d . . . . .
C35 C 0.8493(7) 0.3949(4) 0.4143(4) 0.0682(17) Uani 1 1 d . . . . .
H35A H 0.922340 0.373646 0.401029 0.102 Uiso 1 1 calc GR . . . .
H35B H 0.773712 0.329478 0.381460 0.102 Uiso 1 1 calc GR . . . .
H35C H 0.861912 0.407435 0.488864 0.102 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.52106(8) 0.09026(10) 0.28833(7) 0.0393(2) Uani 1 1 d . . . . .
O1 O 0.6428(3) 0.1514(3) 0.2841(3) 0.0550(8) Uani 1 1 d . . . . .
O2 O 0.4660(3) -0.0064(3) 0.2045(3) 0.0571(9) Uani 1 1 d . . . . .
O3 O 0.5331(4) 0.0391(6) 0.3827(3) 0.0935(17) Uani 1 1 d . . . . .
O4 O 0.4402(4) 0.1684(4) 0.2810(3) 0.0719(11) Uani 1 1 d . . . . .
Cl2 Cl 0.08311(11) 0.47264(10) 0.24484(9) 0.0511(3) Uani 1 1 d . . . . .
O5 O 0.0825(6) 0.5577(6) 0.1754(7) 0.142(3) Uani 1 1 d . . . . .
O6 O 0.1770(4) 0.4140(4) 0.2368(4) 0.0717(11) Uani 1 1 d . . . . .
O7 O -0.0378(4) 0.3894(4) 0.2178(3) 0.0698(11) Uani 1 1 d . . . . .
O8 O 0.1130(5) 0.5294(8) 0.3456(5) 0.161(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.123(3) . ?
Fe1 N2 2.137(3) . ?
Fe1 N3 2.097(3) . ?
Fe1 N4 2.138(3) . ?
Fe1 N5 2.231(3) . ?
Fe1 N6 2.206(3) . ?
N1 C1 1.330(5) . ?
N1 C4 1.369(5) . ?
N2 C10 1.354(6) . ?
N2 C14 1.357(6) . ?
N3 C15 1.337(5) . ?
N3 C19 1.338(5) . ?
N4 C20 1.357(4) . ?
N4 C24 1.336(4) . ?
N5 C30 1.380(5) . ?
N5 C33 1.327(5) . ?
N6 C34 1.136(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.405(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.351(7) . ?
C3 H3 0.9500 . ?
C3 C5 1.401(7) . ?
C4 C5 1.428(6) . ?
C4 C9 1.431(6) . ?
C5 C6 1.420(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.350(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(6) . ?
C9 C10 1.483(7) . ?
C10 C11 1.400(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(6) . ?
C14 C15 1.473(7) . ?
C15 C16 1.396(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(5) . ?
C19 C20 1.474(5) . ?
C20 C21 1.384(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(5) . ?
C24 C25 1.484(5) . ?
C25 C26 1.383(5) . ?
C25 C30 1.419(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.356(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.413(7) . ?
C29 C30 1.426(5) . ?
C29 C31 1.397(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.355(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.411(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.442(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Cl1 O1 1.428(3) . ?
Cl1 O2 1.432(3) . ?
Cl1 O3 1.436(4) . ?
Cl1 O4 1.425(4) . ?
Cl2 O5 1.409(6) . ?
Cl2 O6 1.419(4) . ?
Cl2 O7 1.426(4) . ?
Cl2 O8 1.393(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 N2 86.05(13) . . ?
N1 Fe1 N4 125.59(12) . . ?
N1 Fe1 N5 85.90(11) . . ?
N1 Fe1 N6 84.77(12) . . ?
N2 Fe1 N4 148.15(12) . . ?
N2 Fe1 N5 104.09(13) . . ?
N2 Fe1 N6 95.83(13) . . ?
N3 Fe1 N1 155.52(13) . . ?
N3 Fe1 N2 75.65(13) . . ?
N3 Fe1 N4 74.81(12) . . ?
N3 Fe1 N5 114.01(12) . . ?
N3 Fe1 N6 81.12(13) . . ?
N4 Fe1 N5 77.64(11) . . ?
N4 Fe1 N6 91.17(12) . . ?
N6 Fe1 N5 157.33(12) . . ?
C1 N1 Fe1 112.7(3) . . ?
C1 N1 C4 118.8(3) . . ?
C4 N1 Fe1 121.4(2) . . ?
C10 N2 Fe1 124.4(3) . . ?
C10 N2 C14 120.0(4) . . ?
C14 N2 Fe1 114.8(3) . . ?
C15 N3 Fe1 117.8(3) . . ?
C15 N3 C19 121.3(3) . . ?
C19 N3 Fe1 118.2(2) . . ?
C20 N4 Fe1 116.1(2) . . ?
C24 N4 Fe1 123.4(2) . . ?
C24 N4 C20 120.6(3) . . ?
C30 N5 Fe1 110.0(2) . . ?
C33 N5 Fe1 117.5(3) . . ?
C33 N5 C30 118.4(3) . . ?
C34 N6 Fe1 178.4(4) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C5 120.0(4) . . ?
C5 C3 H3 120.0 . . ?
N1 C4 C5 119.9(4) . . ?
N1 C4 C9 120.2(4) . . ?
C5 C4 C9 119.9(4) . . ?
C3 C5 C4 118.9(4) . . ?
C3 C5 C6 121.9(5) . . ?
C6 C5 C4 119.3(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(5) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.8(5) . . ?
C9 C8 H8 118.6 . . ?
C4 C9 C10 124.7(4) . . ?
C8 C9 C4 117.0(4) . . ?
C8 C9 C10 118.2(4) . . ?
N2 C10 C9 121.0(4) . . ?
N2 C10 C11 120.2(5) . . ?
C11 C10 C9 118.7(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.7(5) . . ?
C14 C13 H13 120.7 . . ?
N2 C14 C13 121.5(5) . . ?
N2 C14 C15 115.8(4) . . ?
C13 C14 C15 122.7(5) . . ?
N3 C15 C14 113.5(4) . . ?
N3 C15 C16 120.0(5) . . ?
C16 C15 C14 126.5(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 121.2 . . ?
C17 C18 C19 117.6(5) . . ?
C19 C18 H18 121.2 . . ?
N3 C19 C18 121.5(4) . . ?
N3 C19 C20 113.5(3) . . ?
C18 C19 C20 125.0(4) . . ?
N4 C20 C19 114.5(3) . . ?
N4 C20 C21 121.1(4) . . ?
C21 C20 C19 124.3(3) . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(4) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
N4 C24 C23 120.2(3) . . ?
N4 C24 C25 118.4(3) . . ?
C23 C24 C25 121.2(3) . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 C30 118.6(3) . . ?
C30 C25 C24 121.8(3) . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.4(4) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.5(4) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 118.9(4) . . ?
C31 C29 C28 122.6(4) . . ?
C31 C29 C30 118.5(4) . . ?
N5 C30 C25 120.6(3) . . ?
N5 C30 C29 120.4(3) . . ?
C25 C30 C29 119.0(3) . . ?
C29 C31 H31 120.0 . . ?
C32 C31 C29 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(4) . . ?
C33 C32 H32 120.5 . . ?
N5 C33 C32 123.1(4) . . ?
N5 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
N6 C34 C35 178.7(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 Cl1 O2 109.0(2) . . ?
O1 Cl1 O3 109.3(2) . . ?
O2 Cl1 O3 107.8(3) . . ?
O4 Cl1 O1 111.8(3) . . ?
O4 Cl1 O2 108.7(2) . . ?
O4 Cl1 O3 110.1(3) . . ?
O5 Cl2 O6 106.8(4) . . ?
O5 Cl2 O7 109.4(3) . . ?
O6 Cl2 O7 111.3(3) . . ?
O8 Cl2 O5 110.6(6) . . ?
O8 Cl2 O6 109.2(4) . . ?
O8 Cl2 O7 109.6(3) . . ?

_shelx_SHELXL_version_number     2016/4

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

data_053117a_jing
_database_code_depnum_ccdc_archive 'CCDC 1893393'
_audit_update_record             
;
2019-01-24 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_audit_creation_date             
;
'Mon Jun 05 15:20:46 2017'
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C35 H24 Co N6, 0.5(C2 H3 N), 2(Cl O4)'
_chemical_formula_sum            'C36 H25.50 Cl2 Co N6.50 O8'
_chemical_formula_weight         806.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_symmetry_space_group_name_H-M_alt 'P -1'
_cell_length_a                   11.4087(4)
_cell_length_b                   11.6129(4)
_cell_length_c                   26.4344(7)
_cell_angle_alpha                78.865(2)
_cell_angle_beta                 81.873(2)
_cell_angle_gamma                76.817(3)
_cell_volume                     3328.34(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.7730
_cell_measurement_theta_min      6.2060
_cell_oxdiff_angle_alpha         78.865(2)
_cell_oxdiff_angle_beta          81.873(2)
_cell_oxdiff_angle_gamma         76.817(3)
_cell_oxdiff_length_a            11.4087(4)
_cell_oxdiff_length_b            11.6129(4)
_cell_oxdiff_length_c            26.4344(7)
_cell_oxdiff_measurement_reflns_used 7998
_cell_oxdiff_volume              3328.34(18)
_exptl_absorpt_coefficient_mu    6.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25000
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.43
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1270
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   94.00  121.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  111.0820 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   51.00   83.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega   51.00   76.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  111.0820 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   45.00  109.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  5 omega   79.00  117.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -44.4850 38

#__ type_ start__ end____ width___ exp.time_
  6 omega   78.00  105.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -98.8860 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   88.00  146.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   50.00   80.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega   45.00   70.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   48.00   83.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
 11 omega   53.00   79.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   68.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00   72.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   72.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   72.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   42.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 17 omega   46.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   66.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   65.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   45.00  100.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 21 omega   41.00   66.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -44.4850 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   35.00   65.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -57.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
 23 omega    0.00   84.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000 -125.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 24 omega   50.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   39.00   68.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 26 omega   37.00  157.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -12.0000  120.0000 120

#__ type_ start__ end____ width___ exp.time_
 27 omega   91.00  178.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   41.0000  -53.0000 87

#__ type_ start__ end____ width___ exp.time_
 28 omega   88.00  114.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   77.00  113.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 30 omega   73.00   98.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   43.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   26.00  120.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 33 omega   74.00  100.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   -4.00   29.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
 35 omega  -13.00   60.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -37.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
 36 omega   24.00   71.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -37.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
 37 omega   39.00  131.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
 38 omega  -31.00   11.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -41.0000  153.0000 42

#__ type_ start__ end____ width___ exp.time_
 39 omega  -72.00  -37.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -41.0000  153.0000 35

#__ type_ start__ end____ width___ exp.time_
 40 omega -111.00  -32.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000   90.0000 79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1233856000
_diffrn_orient_matrix_UB_12      -0.0114911000
_diffrn_orient_matrix_UB_13      0.0199192000
_diffrn_orient_matrix_UB_21      -0.0498141000
_diffrn_orient_matrix_UB_22      0.1148880000
_diffrn_orient_matrix_UB_23      0.0237346000
_diffrn_orient_matrix_UB_31      -0.0416043000
_diffrn_orient_matrix_UB_32      -0.0759267000
_diffrn_orient_matrix_UB_33      0.0510381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10192
_reflns_number_total             12105
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         12105
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0648P)²+2.1179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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. Restrained distances
 N13-C71 = N13A-C71A
 1.15 with sigma of 0.01
 C71-C72 = C71A-C72A
 1.47 with sigma of 0.01
3. Others
 Fixed Sof: N13(0.65) C71(0.65) C72(0.65) H72A(0.65) H72B(0.65) H72C(0.65)
 N13A(0.35) C71A(0.35) C72A(0.35) H72D(0.35) H72E(0.35) H72F(0.35)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C42(H42), C46(H46), C47(H47), C48(H48), C51(H51), C52(H52),
  C53(H53), C56(H56), C57(H57), C58(H58), C61(H61), C62(H62), C63(H63),
 C66(H66), C67(H67), C68(H68)
4.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C72A(H72D,H72E,
 H72F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Co1 Co 0.16684(4) 0.74651(4) 0.144754(15) 0.01971(11) Uani 1 d . . .
N1 N 0.2220(2) 0.59981(19) 0.09791(8) 0.0228(5) Uani 1 d . . .
N2 N 0.34408(19) 0.67422(19) 0.16285(8) 0.0210(4) Uani 1 d . . .
N3 N 0.1473(2) 0.6827(2) 0.22280(8) 0.0237(5) Uani 1 d . . .
N4 N -0.0192(2) 0.7426(2) 0.16053(9) 0.0253(5) Uani 1 d . . .
N5 N 0.1277(2) 0.85443(19) 0.07388(9) 0.0251(5) Uani 1 d . . .
N6 N 0.1604(2) 0.9130(2) 0.17217(9) 0.0298(5) Uani 1 d . . .
C1 C 0.1383(3) 0.5490(2) 0.08710(11) 0.0264(6) Uani 1 d . . .
H1 H 0.0753 0.5339 0.1135 0.032 Uiso 1 calc . . R
C2 C 0.1369(3) 0.5161(3) 0.03896(12) 0.0342(7) Uani 1 d . . .
H2 H 0.0783 0.4742 0.0337 0.041 Uiso 1 calc . . R
C3 C 0.2218(3) 0.5456(3) -0.00012(12) 0.0363(7) Uani 1 d . . .
H3 H 0.2190 0.5299 -0.0338 0.044 Uiso 1 calc . . R
C4 C 0.3139(3) 0.5995(3) 0.00938(11) 0.0295(6) Uani 1 d . . .
C5 C 0.4021(3) 0.6351(3) -0.02980(11) 0.0371(7) Uani 1 d . . .
H5 H 0.3990 0.6252 -0.0644 0.044 Uiso 1 calc . . R
C6 C 0.4913(3) 0.6833(3) -0.01884(12) 0.0383(7) Uani 1 d . . .
H6 H 0.5475 0.7110 -0.0459 0.046 Uiso 1 calc . . R
C7 C 0.5005(3) 0.6922(3) 0.03293(11) 0.0322(6) Uani 1 d . . .
H7 H 0.5661 0.7219 0.0404 0.039 Uiso 1 calc . . R
C8 C 0.4170(2) 0.6590(2) 0.07299(10) 0.0245(5) Uani 1 d . . .
C9 C 0.3166(2) 0.6185(2) 0.06075(10) 0.0226(5) Uani 1 d . . .
C10 C 0.4393(2) 0.6521(2) 0.12760(10) 0.0243(5) Uani 1 d . . .
C11 C 0.5563(3) 0.6124(3) 0.14282(12) 0.0313(6) Uani 1 d . . .
H11 H 0.6239 0.5979 0.1177 0.038 Uiso 1 calc . . R
C12 C 0.5725(3) 0.5946(3) 0.19452(12) 0.0353(7) Uani 1 d . . .
H12 H 0.6519 0.5710 0.2051 0.042 Uiso 1 calc . . R
C13 C 0.4730(3) 0.6111(3) 0.23127(11) 0.0306(6) Uani 1 d . . .
H13 H 0.4825 0.5963 0.2672 0.037 Uiso 1 calc . . R
C14 C 0.3598(2) 0.6496(2) 0.21388(10) 0.0243(5) Uani 1 d . . .
C15 C 0.2456(2) 0.6585(2) 0.24850(10) 0.0237(5) Uani 1 d . . .
C16 C 0.2348(3) 0.6421(3) 0.30250(11) 0.0313(6) Uani 1 d . . .
H16 H 0.3043 0.6232 0.3209 0.038 Uiso 1 calc . . R
C17 C 0.1193(3) 0.6543(3) 0.32840(11) 0.0360(7) Uani 1 d . . .
H17 H 0.1092 0.6444 0.3652 0.043 Uiso 1 calc . . R
C18 C 0.0185(3) 0.6808(3) 0.30139(11) 0.0352(7) Uani 1 d . . .
H18 H -0.0606 0.6895 0.3192 0.042 Uiso 1 calc . . R
C19 C 0.0357(3) 0.6943(2) 0.24757(11) 0.0283(6) Uani 1 d . . .
C20 C -0.0598(3) 0.7276(3) 0.21189(11) 0.0304(6) Uani 1 d . . .
C21 C -0.1817(3) 0.7466(3) 0.22883(14) 0.0448(8) Uani 1 d . . .
H21 H -0.2085 0.7299 0.2647 0.054 Uiso 1 calc . . R
C22 C -0.2638(3) 0.7905(3) 0.19231(15) 0.0482(9) Uani 1 d . . .
H22 H -0.3480 0.8091 0.2031 0.058 Uiso 1 calc . . R
C23 C -0.2235(3) 0.8072(3) 0.14070(13) 0.0406(7) Uani 1 d . . .
H23 H -0.2796 0.8380 0.1156 0.049 Uiso 1 calc . . R
C24 C -0.0995(3) 0.7787(2) 0.12500(11) 0.0285(6) Uani 1 d . . .
C25 C -0.0577(3) 0.7892(2) 0.06881(12) 0.0302(6) Uani 1 d . . .
C26 C -0.1316(3) 0.7624(3) 0.03732(13) 0.0380(7) Uani 1 d . . .
H26 H -0.2011 0.7319 0.0529 0.046 Uiso 1 calc . . R
C27 C -0.1071(3) 0.7788(3) -0.01705(14) 0.0449(8) Uani 1 d . . .
H27 H -0.1590 0.7580 -0.0373 0.054 Uiso 1 calc . . R
C28 C -0.0103(3) 0.8240(3) -0.04055(12) 0.0426(8) Uani 1 d . . .
H28 H 0.0043 0.8366 -0.0773 0.051 Uiso 1 calc . . R
C29 C 0.0476(3) 0.8322(2) 0.04438(11) 0.0267(6) Uani 1 d . . .
C30 C 0.0695(3) 0.8526(3) -0.01059(12) 0.0339(7) Uani 1 d . . .
C31 C 0.1713(3) 0.9006(3) -0.03364(12) 0.0377(7) Uani 1 d . . .
H31 H 0.1889 0.9127 -0.0703 0.045 Uiso 1 calc . . R
C32 C 0.2441(3) 0.9295(3) -0.00375(12) 0.0357(7) Uani 1 d . . .
H32 H 0.3103 0.9657 -0.0190 0.043 Uiso 1 calc . . R
C33 C 0.2192(3) 0.9045(2) 0.05032(11) 0.0298(6) Uani 1 d . . .
H33 H 0.2705 0.9243 0.0712 0.036 Uiso 1 calc . . R
C34 C 0.1629(3) 0.9978(2) 0.18661(11) 0.0293(6) Uani 1 d . . .
C35 C 0.1660(4) 1.1068(3) 0.20532(13) 0.0442(8) Uani 1 d . . .
H35A H 0.1428 1.0969 0.2428 0.066 Uiso 1 calc . . GR
H35B H 0.1093 1.1743 0.1878 0.066 Uiso 1 calc . . GR
H35C H 0.2480 1.1226 0.1979 0.066 Uiso 1 calc . . GR
Co2 Co 0.34420(4) 0.25382(4) 0.362883(16) 0.02182(11) Uani 1 d . . .
N7 N 0.3669(2) 0.14408(19) 0.43535(9) 0.0260(5) Uani 1 d . . .
N8 N 0.5307(2) 0.2542(2) 0.35677(10) 0.0299(5) Uani 1 d . . .
N9 N 0.3837(2) 0.3175(2) 0.28539(9) 0.0284(5) Uani 1 d . . .
N10 N 0.1747(2) 0.32849(19) 0.33563(8) 0.0231(5) Uani 1 d . . .
N11 N 0.2732(2) 0.39897(19) 0.41045(9) 0.0241(5) Uani 1 d . . .
N12 N 0.3573(2) 0.0906(2) 0.33372(9) 0.0303(5) Uani 1 d . . .
C36 C 0.2729(3) 0.0939(2) 0.45409(12) 0.0293(6) Uani 1 d . . .
H36 H 0.2284 0.0745 0.4302 0.035 Uiso 1 calc . . R
C37 C 0.2357(3) 0.0678(3) 0.50702(12) 0.0356(7) Uani 1 d . . .
H37 H 0.1677 0.0317 0.5186 0.043 Uiso 1 calc . . R
C38 C 0.2983(3) 0.0952(3) 0.54145(12) 0.0378(7) Uani 1 d . . .
H38 H 0.2722 0.0818 0.5774 0.045 Uiso 1 calc . . R
C39 C 0.4022(3) 0.1435(3) 0.52379(12) 0.0343(7) Uani 1 d . . .
C40 C 0.4709(3) 0.1723(3) 0.55840(13) 0.0438(8) Uani 1 d . . .
H40 H 0.4472 0.1587 0.5946 0.053 Uiso 1 calc . . R
C41 C 0.5699(3) 0.2191(3) 0.54021(15) 0.0474(9) Uani 1 d . . .
H41 H 0.6138 0.2411 0.5635 0.057 Uiso 1 calc . . R
C42 C 0.6079(3) 0.2354(3) 0.48694(15) 0.0436(8) Uani 1 d . . .
H42 H 0.6792 0.2659 0.4751 0.052 Uiso 1 calc . . R
C43 C 0.5452(3) 0.2083(2) 0.45088(12) 0.0323(6) Uani 1 d . . .
C44 C 0.4368(3) 0.1653(2) 0.46953(11) 0.0285(6) Uani 1 d . . .
C45 C 0.6005(3) 0.2178(2) 0.39630(13) 0.0330(7) Uani 1 d . . .
C46 C 0.7264(3) 0.1875(3) 0.38678(15) 0.0433(8) Uani 1 d . . .
H46 H 0.7745 0.1563 0.4148 0.052 Uiso 1 calc . . R
C47 C 0.7803(3) 0.2029(3) 0.33712(17) 0.0535(10) Uani 1 d . . .
H47 H 0.8659 0.1832 0.3304 0.064 Uiso 1 calc . . R
C48 C 0.7092(3) 0.2473(3) 0.29682(16) 0.0524(10) Uani 1 d . . .
H48 H 0.7451 0.2637 0.2622 0.063 Uiso 1 calc . . R
C49 C 0.5843(3) 0.2678(3) 0.30767(13) 0.0383(7) Uani 1 d . . .
C50 C 0.5007(3) 0.3012(3) 0.26672(12) 0.0346(7) Uani 1 d . . .
C51 C 0.5328(3) 0.3096(3) 0.21344(13) 0.0458(8) Uani 1 d . . .
H51 H 0.6153 0.2986 0.1996 0.055 Uiso 1 calc . . R
C52 C 0.4414(4) 0.3344(3) 0.18133(13) 0.0492(9) Uani 1 d . . .
H52 H 0.4617 0.3401 0.1450 0.059 Uiso 1 calc . . R
C53 C 0.3207(3) 0.3513(3) 0.20107(12) 0.0385(7) Uani 1 d . . .
H53 H 0.2579 0.3692 0.1789 0.046 Uiso 1 calc . . R
C54 C 0.2952(3) 0.3411(2) 0.25455(11) 0.0284(6) Uani 1 d . . .
C55 C 0.1728(3) 0.3529(2) 0.28359(10) 0.0259(6) Uani 1 d . . .
C56 C 0.0663(3) 0.3906(3) 0.26073(11) 0.0325(6) Uani 1 d . . .
H56 H 0.0667 0.4048 0.2241 0.039 Uiso 1 calc . . R
C57 C -0.0417(3) 0.4074(3) 0.29272(12) 0.0355(7) Uani 1 d . . .
H57 H -0.1167 0.4306 0.2781 0.043 Uiso 1 calc . . R
C58 C -0.0396(3) 0.3902(3) 0.34561(12) 0.0318(6) Uani 1 d . . .
H58 H -0.1128 0.4054 0.3677 0.038 Uiso 1 calc . . R
C59 C 0.0713(2) 0.3503(2) 0.36649(10) 0.0239(5) Uani 1 d . . .
C60 C 0.0775(2) 0.3399(2) 0.42302(10) 0.0238(5) Uani 1 d . . .
C61 C -0.0148(3) 0.3038(3) 0.45761(12) 0.0326(6) Uani 1 d . . .
H61 H -0.0765 0.2775 0.4450 0.039 Uiso 1 calc . . R
C62 C -0.0204(3) 0.3048(3) 0.51099(12) 0.0396(7) Uani 1 d . . .
H62 H -0.0824 0.2751 0.5342 0.048 Uiso 1 calc . . R
C63 C 0.0632(3) 0.3483(3) 0.52915(12) 0.0395(7) Uani 1 d . . .
H63 H 0.0572 0.3520 0.5650 0.047 Uiso 1 calc . . R
C64 C 0.1714(2) 0.3764(2) 0.44223(10) 0.0227(5) Uani 1 d . . .
C65 C 0.1589(3) 0.3883(3) 0.49561(11) 0.0312(6) Uani 1 d . . .
C66 C 0.2444(3) 0.4386(3) 0.51265(12) 0.0385(7) Uani 1 d . . .
H66 H 0.2377 0.4488 0.5478 0.046 Uiso 1 calc . . R
C67 C 0.3362(3) 0.4725(3) 0.47898(14) 0.0400(8) Uani 1 d . . .
H67 H 0.3904 0.5125 0.4894 0.048 Uiso 1 calc . . R
C68 C 0.3497(3) 0.4475(2) 0.42840(12) 0.0305(6) Uani 1 d . . .
H68 H 0.4176 0.4664 0.4058 0.037 Uiso 1 calc . . R
C69 C 0.3702(3) 0.0054(3) 0.31702(11) 0.0300(6) Uani 1 d . . .
C70 C 0.3855(4) -0.1033(3) 0.29539(14) 0.0484(9) Uani 1 d . . .
H70A H 0.3083 -0.1294 0.3002 0.073 Uiso 1 calc . . GR
H70B H 0.4462 -0.1663 0.3130 0.073 Uiso 1 calc . . GR
H70C H 0.4125 -0.0877 0.2583 0.073 Uiso 1 calc . . GR
N13 N 0.6726(7) 0.9599(7) 0.3042(3) 0.095(2) Uiso 0.65 d A 1 D
C71 C 0.7482(8) 0.9901(9) 0.2723(4) 0.091(3) Uiso 0.65 d A 1 D
C72 C 0.8548(8) 1.0199(9) 0.2387(4) 0.103(3) Uiso 0.65 d A 1 D
H72A H 0.8777 0.9673 0.2125 0.154 Uiso 0.65 calc A 1 GR
H72B H 0.9221 1.0088 0.2596 0.154 Uiso 0.65 calc A 1 GR
H72C H 0.8355 1.1037 0.2215 0.154 Uiso 0.65 calc A 1 GR
N13A N 0.6434(13) 0.9892(14) 0.2736(6) 0.101(5) Uiso 0.35 d B 2 D
C71A C 0.7180(16) 1.0162(17) 0.2422(6) 0.101(6) Uiso 0.35 d B 2 D
C72A C 0.8060(16) 1.0505(19) 0.2002(7) 0.108(6) Uiso 0.35 d B 2 D
H72D H 0.7668 1.1198 0.1765 0.162 Uiso 0.35 calc B 2 GR
H72E H 0.8388 0.9833 0.1813 0.162 Uiso 0.35 calc B 2 GR
H72F H 0.8718 1.0716 0.2142 0.162 Uiso 0.35 calc B 2 GR
Cl3 Cl 0.47306(7) 0.02236(8) 0.11893(3) 0.0462(2) Uani 1 d . . .
O9 O 0.3663(3) 0.1081(3) 0.10488(13) 0.0760(10) Uani 1 d . . .
O10 O 0.4514(3) -0.0449(4) 0.16810(14) 0.1054(15) Uani 1 d . . .
O11 O 0.5093(4) -0.0589(4) 0.08240(17) 0.1032(13) Uani 1 d . . .
O12 O 0.5704(3) 0.0801(3) 0.11707(13) 0.0666(8) Uani 1 d . . .
Cl1 Cl 0.36009(6) 0.42494(6) 0.64567(2) 0.02900(15) Uani 1 d . . .
O1 O 0.3491(2) 0.5223(2) 0.60277(9) 0.0419(5) Uani 1 d . . .
O2 O 0.2840(2) 0.3454(2) 0.64079(9) 0.0480(6) Uani 1 d . . .
O3 O 0.4846(2) 0.3624(2) 0.64539(9) 0.0417(5) Uani 1 d . . .
O4 O 0.3226(2) 0.4704(3) 0.69365(9) 0.0548(7) Uani 1 d . . .
Cl2 Cl 0.05469(7) 0.96232(7) 0.37554(3) 0.04216(19) Uani 1 d . . .
O5 O -0.0428(2) 0.9035(3) 0.37929(12) 0.0637(8) Uani 1 d . . .
O6 O 0.1616(2) 0.8791(3) 0.39155(11) 0.0588(7) Uani 1 d . . .
O7 O 0.0776(3) 1.0204(5) 0.32463(15) 0.1217(19) Uani 1 d . . .
O8 O 0.0193(3) 1.0486(4) 0.40871(18) 0.1080(15) Uani 1 d . . .
Cl4 Cl 0.87378(6) 0.38718(7) 0.14386(3) 0.03312(16) Uani 1 d . . .
O13 O 0.8538(2) 0.5028(3) 0.11209(12) 0.0630(8) Uani 1 d . . .
O14 O 0.9989(2) 0.3328(2) 0.13501(11) 0.0544(7) Uani 1 d . . .
O15 O 0.7974(3) 0.3204(3) 0.12837(12) 0.0701(9) Uani 1 d . . .
O16 O 0.8410(3) 0.3969(4) 0.19575(11) 0.1041(15) Uani 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
Co1 N1 2.222(2) . ?
Co1 N2 2.090(2) . ?
Co1 N3 2.052(2) . ?
Co1 N4 2.114(2) . ?
Co1 N5 2.087(2) . ?
Co1 N6 2.175(2) . ?
N1 C1 1.319(3) . ?
N1 C9 1.379(3) . ?
N2 C10 1.339(3) . ?
N2 C14 1.353(3) . ?
N3 C15 1.340(3) . ?
N3 C19 1.337(4) . ?
N4 C20 1.362(4) . ?
N4 C24 1.347(4) . ?
N5 C29 1.377(4) . ?
N5 C33 1.330(4) . ?
N6 C34 1.130(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.401(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(4) . ?
C4 C5 1.409(4) . ?
C4 C9 1.423(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.355(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.412(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(4) . ?
C8 C9 1.431(4) . ?
C8 C10 1.485(4) . ?
C10 C11 1.399(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 C15 1.479(4) . ?
C15 C16 1.395(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C19 C20 1.478(4) . ?
C20 C21 1.380(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(4) . ?
C24 C25 1.485(4) . ?
C25 C26 1.385(4) . ?
C25 C29 1.428(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.409(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.350(5) . ?
C28 H28 0.9500 . ?
C28 C30 1.418(5) . ?
C29 C30 1.422(4) . ?
C30 C31 1.412(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.358(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.404(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.454(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Co2 N7 2.100(2) . ?
Co2 N8 2.112(2) . ?
Co2 N9 2.062(2) . ?
Co2 N10 2.097(2) . ?
Co2 N11 2.233(2) . ?
Co2 N12 2.147(2) . ?
N7 C36 1.327(4) . ?
N7 C44 1.375(4) . ?
N8 C45 1.348(4) . ?
N8 C49 1.351(4) . ?
N9 C50 1.340(4) . ?
N9 C54 1.334(4) . ?
N10 C55 1.352(3) . ?
N10 C59 1.339(3) . ?
N11 C64 1.379(3) . ?
N11 C68 1.323(3) . ?
N12 C69 1.131(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.356(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.407(5) . ?
C39 C40 1.416(4) . ?
C39 C44 1.422(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.352(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.403(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(4) . ?
C43 C44 1.427(4) . ?
C43 C45 1.485(4) . ?
C45 C46 1.397(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.365(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(4) . ?
C49 C50 1.481(5) . ?
C50 C51 1.394(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(4) . ?
C54 C55 1.486(4) . ?
C55 C56 1.376(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.397(4) . ?
C59 C60 1.486(4) . ?
C60 C61 1.380(4) . ?
C60 C64 1.424(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.406(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.356(5) . ?
C63 H63 0.9500 . ?
C63 C65 1.412(4) . ?
C64 C65 1.428(4) . ?
C65 C66 1.408(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.354(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.403(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.450(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N13 C71 1.181(7) . ?
C71 C72 1.468(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N13A C71A 1.154(9) . ?
C71A C72A 1.448(10) . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
Cl3 O9 1.430(3) . ?
Cl3 O10 1.402(3) . ?
Cl3 O11 1.433(4) . ?
Cl3 O12 1.413(3) . ?
Cl1 O1 1.436(2) . ?
Cl1 O2 1.438(2) . ?
Cl1 O3 1.440(2) . ?
Cl1 O4 1.440(2) . ?
Cl2 O5 1.415(3) . ?
Cl2 O6 1.433(3) . ?
Cl2 O7 1.402(3) . ?
Cl2 O8 1.411(3) . ?
Cl4 O13 1.428(3) . ?
Cl4 O14 1.429(2) . ?
Cl4 O15 1.435(3) . ?
Cl4 O16 1.389(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 78.38(8) . . ?
N2 Co1 N4 148.48(9) . . ?
N2 Co1 N6 93.23(9) . . ?
N3 Co1 N1 112.31(8) . . ?
N3 Co1 N2 76.09(9) . . ?
N3 Co1 N4 76.42(9) . . ?
N3 Co1 N5 158.61(9) . . ?
N3 Co1 N6 82.09(9) . . ?
N4 Co1 N1 98.24(9) . . ?
N4 Co1 N6 97.97(9) . . ?
N5 Co1 N1 83.99(8) . . ?
N5 Co1 N2 122.36(9) . . ?
N5 Co1 N4 87.91(9) . . ?
N5 Co1 N6 85.83(9) . . ?
N6 Co1 N1 160.49(9) . . ?
C1 N1 Co1 119.01(19) . . ?
C1 N1 C9 119.0(2) . . ?
C9 N1 Co1 111.69(16) . . ?
C10 N2 Co1 124.25(18) . . ?
C10 N2 C14 119.8(2) . . ?
C14 N2 Co1 115.91(18) . . ?
C15 N3 Co1 117.78(18) . . ?
C19 N3 Co1 118.55(19) . . ?
C19 N3 C15 121.6(2) . . ?
C20 N4 Co1 114.34(18) . . ?
C24 N4 Co1 124.44(19) . . ?
C24 N4 C20 119.5(2) . . ?
C29 N5 Co1 121.62(17) . . ?
C33 N5 Co1 112.69(19) . . ?
C33 N5 C29 119.1(2) . . ?
C34 N6 Co1 176.7(2) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(3) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C9 118.1(3) . . ?
C5 C4 C3 122.7(3) . . ?
C5 C4 C9 119.2(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.9(3) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 118.2(3) . . ?
C7 C8 C10 120.3(3) . . ?
C9 C8 C10 121.1(2) . . ?
N1 C9 C4 119.9(2) . . ?
N1 C9 C8 120.7(2) . . ?
C4 C9 C8 119.3(3) . . ?
N2 C10 C8 118.6(2) . . ?
N2 C10 C11 120.5(3) . . ?
C11 C10 C8 120.6(2) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.9(3) . . ?
C14 C13 H13 121.1 . . ?
N2 C14 C13 122.2(3) . . ?
N2 C14 C15 113.9(2) . . ?
C13 C14 C15 123.7(3) . . ?
N3 C15 C14 113.0(2) . . ?
N3 C15 C16 120.8(3) . . ?
C16 C15 C14 126.1(3) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 C15 117.8(3) . . ?
C17 C16 H16 121.1 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(3) . . ?
C19 C18 H18 120.8 . . ?
N3 C19 C18 120.5(3) . . ?
N3 C19 C20 112.9(2) . . ?
C18 C19 C20 126.6(3) . . ?
N4 C20 C19 115.1(2) . . ?
N4 C20 C21 121.9(3) . . ?
C21 C20 C19 123.0(3) . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.3(3) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
N4 C24 C23 120.2(3) . . ?
N4 C24 C25 120.5(3) . . ?
C23 C24 C25 119.2(3) . . ?
C26 C25 C24 116.9(3) . . ?
C26 C25 C29 117.6(3) . . ?
C29 C25 C24 125.3(3) . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.1(3) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C30 120.2(3) . . ?
C30 C28 H28 119.9 . . ?
N5 C29 C25 120.2(2) . . ?
N5 C29 C30 119.9(3) . . ?
C30 C29 C25 119.9(3) . . ?
C28 C30 C29 119.5(3) . . ?
C31 C30 C28 122.0(3) . . ?
C31 C30 C29 118.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.3(3) . . ?
C33 C32 H32 120.9 . . ?
N5 C33 C32 123.6(3) . . ?
N5 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
N6 C34 C35 179.9(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N7 Co2 N8 87.02(9) . . ?
N7 Co2 N11 83.55(8) . . ?
N7 Co2 N12 85.90(9) . . ?
N8 Co2 N11 99.24(9) . . ?
N8 Co2 N12 98.42(9) . . ?
N9 Co2 N7 157.95(9) . . ?
N9 Co2 N8 76.71(10) . . ?
N9 Co2 N10 75.57(9) . . ?
N9 Co2 N11 113.41(9) . . ?
N9 Co2 N12 81.93(9) . . ?
N10 Co2 N7 123.43(9) . . ?
N10 Co2 N8 148.47(9) . . ?
N10 Co2 N11 78.50(8) . . ?
N10 Co2 N12 92.30(9) . . ?
N12 Co2 N11 158.89(9) . . ?
C36 N7 Co2 112.83(19) . . ?
C36 N7 C44 118.7(3) . . ?
C44 N7 Co2 121.87(18) . . ?
C45 N8 Co2 124.9(2) . . ?
C45 N8 C49 119.1(3) . . ?
C49 N8 Co2 114.4(2) . . ?
C50 N9 Co2 117.2(2) . . ?
C54 N9 Co2 117.99(19) . . ?
C54 N9 C50 122.1(3) . . ?
C55 N10 Co2 116.38(18) . . ?
C59 N10 Co2 123.91(18) . . ?
C59 N10 C55 119.7(2) . . ?
C64 N11 Co2 110.24(16) . . ?
C68 N11 Co2 119.68(19) . . ?
C68 N11 C64 118.5(2) . . ?
C69 N12 Co2 176.2(2) . . ?
N7 C36 H36 118.2 . . ?
N7 C36 C37 123.6(3) . . ?
C37 C36 H36 118.2 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 121.8(3) . . ?
C38 C39 C44 118.5(3) . . ?
C40 C39 C44 119.7(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.4(3) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 C44 117.7(3) . . ?
C42 C43 C45 117.5(3) . . ?
C44 C43 C45 124.6(3) . . ?
N7 C44 C39 120.3(3) . . ?
N7 C44 C43 120.3(3) . . ?
C39 C44 C43 119.4(3) . . ?
N8 C45 C43 120.7(3) . . ?
N8 C45 C46 120.7(3) . . ?
C46 C45 C43 118.6(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.3(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 120.6 . . ?
C47 C48 C49 118.8(3) . . ?
C49 C48 H48 120.6 . . ?
N8 C49 C48 121.9(3) . . ?
N8 C49 C50 115.3(3) . . ?
C48 C49 C50 122.8(3) . . ?
N9 C50 C49 113.4(3) . . ?
N9 C50 C51 119.8(3) . . ?
C51 C50 C49 126.7(3) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 C50 118.3(3) . . ?
C52 C51 H51 120.9 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.4(3) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 121.3 . . ?
C52 C53 C54 117.3(3) . . ?
C54 C53 H53 121.3 . . ?
N9 C54 C53 121.1(3) . . ?
N9 C54 C55 113.0(2) . . ?
C53 C54 C55 126.0(3) . . ?
N10 C55 C54 113.5(2) . . ?
N10 C55 C56 122.2(3) . . ?
C56 C55 C54 124.2(3) . . ?
C55 C56 H56 120.9 . . ?
C55 C56 C57 118.2(3) . . ?
C57 C56 H56 120.9 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(3) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.2(3) . . ?
C59 C58 H58 120.4 . . ?
N10 C59 C58 120.7(3) . . ?
N10 C59 C60 118.6(2) . . ?
C58 C59 C60 120.5(2) . . ?
C61 C60 C59 119.5(3) . . ?
C61 C60 C64 118.9(3) . . ?
C64 C60 C59 121.4(2) . . ?
C60 C61 H61 119.0 . . ?
C60 C61 C62 121.9(3) . . ?
C62 C61 H61 119.0 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(3) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C65 121.1(3) . . ?
C65 C63 H63 119.5 . . ?
N11 C64 C60 121.2(2) . . ?
N11 C64 C65 120.1(3) . . ?
C60 C64 C65 118.6(3) . . ?
C63 C65 C64 119.2(3) . . ?
C66 C65 C63 122.7(3) . . ?
C66 C65 C64 118.1(3) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.1(3) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.7 . . ?
C66 C67 C68 118.7(3) . . ?
C68 C67 H67 120.7 . . ?
N11 C68 C67 123.7(3) . . ?
N11 C68 H68 118.2 . . ?
C67 C68 H68 118.2 . . ?
N12 C69 C70 179.4(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N13 C71 C72 171.4(11) . . ?
N13A C71A C72A 176(2) . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
O9 Cl3 O11 110.0(2) . . ?
O10 Cl3 O9 110.5(2) . . ?
O10 Cl3 O11 108.0(3) . . ?
O10 Cl3 O12 111.2(2) . . ?
O12 Cl3 O9 110.5(2) . . ?
O12 Cl3 O11 106.4(2) . . ?
O1 Cl1 O2 108.99(14) . . ?
O1 Cl1 O3 109.03(14) . . ?
O1 Cl1 O4 109.94(16) . . ?
O2 Cl1 O3 110.43(15) . . ?
O2 Cl1 O4 109.22(16) . . ?
O4 Cl1 O3 109.22(14) . . ?
O5 Cl2 O6 110.90(18) . . ?
O7 Cl2 O5 110.4(2) . . ?
O7 Cl2 O6 109.9(2) . . ?
O7 Cl2 O8 109.2(3) . . ?
O8 Cl2 O5 106.9(2) . . ?
O8 Cl2 O6 109.6(2) . . ?
O13 Cl4 O15 106.70(18) . . ?
O14 Cl4 O13 107.87(16) . . ?
O14 Cl4 O15 111.59(19) . . ?
O16 Cl4 O13 110.6(3) . . ?
O16 Cl4 O14 111.23(19) . . ?
O16 Cl4 O15 108.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
