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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1996981'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles University
Czech Republic
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H29 Cl2 Mn N5 O8'
_chemical_formula_weight         557.29

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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.7157(3)
_cell_length_b                   14.5951(4)
_cell_length_c                   15.6241(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.1620(10)
_cell_angle_gamma                90
_cell_volume                     2308.17(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    187(2)
_cell_measurement_reflns_used    6399
_cell_measurement_theta_min      2.4487
_cell_measurement_theta_max      27.5455

_exptl_crystal_description       prism
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             1156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.297
_exptl_absorpt_coefficient_mu    0.857
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      187(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius KappaCCD with Bruker APEXII detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            12916
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.962
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4064
_reflns_number_gt                3568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+1.3248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4064
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mn Mn 0.74945(3) 0.64136(2) 0.23205(2) 0.01755(11) Uani 1 1 d . . . . .
N2 N 0.96935(16) 0.69247(12) 0.27757(12) 0.0204(4) Uani 1 1 d . . . . .
H2 H 0.9778 0.7469 0.2486 0.024 Uiso 1 1 d R U . . .
O1 O 0.79867(15) 0.47678(10) 0.23278(11) 0.0277(4) Uani 1 1 d . . . . .
Cl2 Cl 0.75444(5) 0.89054(4) 0.27069(4) 0.02653(14) Uani 1 1 d . . . . .
N5 N 0.57793(16) 0.57716(13) 0.27621(12) 0.0231(4) Uani 1 1 d . . . . .
H5 H 0.5328 0.5306 0.2369 0.028 Uiso 1 1 d R U . . .
O2 O 0.60358(16) 0.38957(12) 0.19017(13) 0.0412(5) Uani 1 1 d . . . . .
Cl1 Cl 0.74298(5) 0.38610(4) 0.20716(4) 0.02545(14) Uani 1 1 d . . . . .
O3 O 0.8061(2) 0.32426(13) 0.27876(13) 0.0532(6) Uani 1 1 d . . . . .
O5 O 0.71714(15) 0.79618(11) 0.27887(12) 0.0340(4) Uani 1 1 d . . . . .
O6 O 0.86711(19) 0.89099(13) 0.24191(15) 0.0493(5) Uani 1 1 d . . . . .
O4 O 0.76795(19) 0.35750(13) 0.12633(13) 0.0465(5) Uani 1 1 d . . . . .
N3 N 0.78491(17) 0.62389(12) 0.09452(12) 0.0206(4) Uani 1 1 d . . . . .
O8 O 0.7827(3) 0.93453(16) 0.35482(15) 0.0841(9) Uani 1 1 d . . . . .
O7 O 0.6489(2) 0.93617(15) 0.20447(19) 0.0738(8) Uani 1 1 d . . . . .
N4 N 0.57497(16) 0.68778(12) 0.10821(12) 0.0226(4) Uani 1 1 d . . . . .
N1 N 0.83047(17) 0.61906(11) 0.38019(12) 0.0198(4) Uani 1 1 d . . . . .
C17 C 1.0106(2) 0.63173(14) 0.51816(14) 0.0239(5) Uani 1 1 d . . . . .
H17 H 1.0978 0.6524 0.5495 0.029 Uiso 1 1 calc R U . . .
C1 C 0.9514(2) 0.65061(14) 0.42688(14) 0.0202(4) Uani 1 1 d . . . . .
C3 C 1.0557(2) 0.62630(15) 0.25144(16) 0.0264(5) Uani 1 1 d . . . . .
H3A H 1.0380 0.5638 0.2692 0.032 Uiso 1 1 calc R U . . .
H3B H 1.1493 0.6410 0.2849 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7629(2) 0.57056(14) 0.42338(14) 0.0214(4) Uani 1 1 d . . . . .
C4 C 1.0340(2) 0.62804(16) 0.15055(16) 0.0274(5) Uani 1 1 d . . . . .
H4A H 1.1105 0.5980 0.1400 0.033 Uiso 1 1 calc R U . . .
H4B H 1.0333 0.6928 0.1315 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9407(2) 0.58226(15) 0.56306(15) 0.0273(5) Uani 1 1 d . . . . .
H16 H 0.9788 0.5692 0.6259 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9088(2) 0.58257(16) 0.08981(16) 0.0274(5) Uani 1 1 d . . . . .
H5A H 0.9083 0.5857 0.0264 0.033 Uiso 1 1 calc R U . . .
H5B H 0.9107 0.5171 0.1066 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8149(2) 0.55217(15) 0.51533(15) 0.0270(5) Uani 1 1 d . . . . .
H15 H 0.7646 0.5193 0.5451 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6314(2) 0.53309(17) 0.36588(15) 0.0296(5) Uani 1 1 d . . . . .
H13A H 0.6407 0.4666 0.3572 0.036 Uiso 1 1 calc R U . . .
H13B H 0.5672 0.5410 0.3987 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5462(2) 0.60154(15) 0.05467(15) 0.0259(5) Uani 1 1 d . . . . .
H7A H 0.4729 0.6115 -0.0027 0.031 Uiso 1 1 calc R U . . .
H7B H 0.5193 0.5530 0.0894 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6708(2) 0.57203(16) 0.03453(15) 0.0264(5) Uani 1 1 d . . . . .
H6A H 0.6855 0.5055 0.0454 0.032 Uiso 1 1 calc R U . . .
H6B H 0.6604 0.5846 -0.0297 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4750(2) 0.64683(16) 0.27145(18) 0.0330(6) Uani 1 1 d . . . . .
H12A H 0.5179 0.7040 0.3007 0.040 Uiso 1 1 calc R U . . .
H12B H 0.4175 0.6244 0.3053 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7677(2) 0.71941(15) 0.06098(15) 0.0257(5) Uani 1 1 d . . . . .
H8A H 0.7772 0.7224 0.0001 0.031 Uiso 1 1 calc R U . . .
H8B H 0.8360 0.7592 0.1024 0.031 Uiso 1 1 calc R U . . .
C2 C 1.0155(2) 0.71146(16) 0.37585(14) 0.0252(5) Uani 1 1 d . . . . .
H2A H 0.9963 0.7762 0.3858 0.030 Uiso 1 1 calc R U . . .
H2B H 1.1124 0.7029 0.4002 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4547(2) 0.72691(16) 0.12053(17) 0.0319(5) Uani 1 1 d . . . . .
H10A H 0.3889 0.7383 0.0601 0.038 Uiso 1 1 calc R U . . .
H10B H 0.4775 0.7868 0.1514 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6295(2) 0.75243(16) 0.05631(15) 0.0287(5) Uani 1 1 d . . . . .
H9A H 0.6352 0.8147 0.0824 0.034 Uiso 1 1 calc R U . . .
H9B H 0.5710 0.7549 -0.0076 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3913(2) 0.66714(17) 0.17468(19) 0.0349(6) Uani 1 1 d . . . . .
H11A H 0.3091 0.6974 0.1755 0.042 Uiso 1 1 calc R U . . .
H11B H 0.3660 0.6081 0.1424 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn N1 2.2131(17) . ?
Mn N4 2.3074(17) . ?
Mn N3 2.3158(18) . ?
Mn N2 2.3483(16) . ?
Mn N5 2.3589(17) . ?
Mn O5 2.4346(16) . ?
Mn O1 2.4585(15) . ?
N2 C2 1.477(3) . ?
N2 C3 1.485(3) . ?
N2 H2 0.9325 . ?
O1 Cl1 1.4530(16) . ?
Cl2 O8 1.404(2) . ?
Cl2 O6 1.4199(18) . ?
Cl2 O7 1.423(2) . ?
Cl2 O5 1.4514(17) . ?
N5 C13 1.476(3) . ?
N5 C12 1.484(3) . ?
N5 H5 0.9371 . ?
O2 Cl1 1.4296(17) . ?
Cl1 O3 1.4237(18) . ?
Cl1 O4 1.4363(19) . ?
N3 C8 1.479(3) . ?
N3 C6 1.481(3) . ?
N3 C5 1.482(3) . ?
N4 C10 1.479(3) . ?
N4 C9 1.484(3) . ?
N4 C7 1.486(3) . ?
N1 C14 1.342(3) . ?
N1 C1 1.342(3) . ?
C17 C1 1.385(3) . ?
C17 C16 1.385(3) . ?
C17 H17 0.9500 . ?
C1 C2 1.502(3) . ?
C3 C4 1.516(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C14 C15 1.386(3) . ?
C14 C13 1.504(3) . ?
C4 C5 1.518(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C16 C15 1.381(3) . ?
C16 H16 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C15 H15 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C7 C6 1.531(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C12 C11 1.512(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C8 C9 1.536(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C10 C11 1.522(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn N4 148.43(7) . . ?
N1 Mn N3 145.77(6) . . ?
N4 Mn N3 65.72(6) . . ?
N1 Mn N2 73.73(6) . . ?
N4 Mn N2 128.10(6) . . ?
N3 Mn N2 82.07(6) . . ?
N1 Mn N5 73.23(6) . . ?
N4 Mn N5 82.37(6) . . ?
N3 Mn N5 127.49(6) . . ?
N2 Mn N5 146.96(6) . . ?
N1 Mn O5 82.41(6) . . ?
N4 Mn O5 79.83(6) . . ?
N3 Mn O5 117.63(6) . . ?
N2 Mn O5 80.89(6) . . ?
N5 Mn O5 94.56(6) . . ?
N1 Mn O1 80.88(6) . . ?
N4 Mn O1 113.85(6) . . ?
N3 Mn O1 78.25(6) . . ?
N2 Mn O1 96.69(6) . . ?
N5 Mn O1 78.30(6) . . ?
O5 Mn O1 163.12(6) . . ?
C2 N2 C3 112.45(17) . . ?
C2 N2 Mn 109.55(12) . . ?
C3 N2 Mn 111.36(12) . . ?
C2 N2 H2 107.0 . . ?
C3 N2 H2 104.6 . . ?
Mn N2 H2 111.8 . . ?
Cl1 O1 Mn 145.14(9) . . ?
O8 Cl2 O6 110.49(15) . . ?
O8 Cl2 O7 110.02(17) . . ?
O6 Cl2 O7 108.86(15) . . ?
O8 Cl2 O5 109.42(12) . . ?
O6 Cl2 O5 108.65(10) . . ?
O7 Cl2 O5 109.38(12) . . ?
C13 N5 C12 113.37(18) . . ?
C13 N5 Mn 110.73(12) . . ?
C12 N5 Mn 110.54(13) . . ?
C13 N5 H5 105.2 . . ?
C12 N5 H5 104.4 . . ?
Mn N5 H5 112.3 . . ?
O3 Cl1 O2 111.51(12) . . ?
O3 Cl1 O4 109.20(13) . . ?
O2 Cl1 O4 109.38(11) . . ?
O3 Cl1 O1 108.34(10) . . ?
O2 Cl1 O1 109.18(10) . . ?
O4 Cl1 O1 109.19(11) . . ?
Cl2 O5 Mn 141.61(10) . . ?
C8 N3 C6 106.04(16) . . ?
C8 N3 C5 112.05(17) . . ?
C6 N3 C5 109.13(17) . . ?
C8 N3 Mn 100.69(12) . . ?
C6 N3 Mn 106.89(12) . . ?
C5 N3 Mn 120.89(13) . . ?
C10 N4 C9 110.01(17) . . ?
C10 N4 C7 111.81(16) . . ?
C9 N4 C7 106.09(17) . . ?
C10 N4 Mn 120.34(14) . . ?
C9 N4 Mn 106.79(12) . . ?
C7 N4 Mn 100.64(12) . . ?
C14 N1 C1 119.44(18) . . ?
C14 N1 Mn 120.81(14) . . ?
C1 N1 Mn 119.68(14) . . ?
C1 C17 C16 118.9(2) . . ?
C1 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N1 C1 C17 121.7(2) . . ?
N1 C1 C2 116.25(18) . . ?
C17 C1 C2 121.96(19) . . ?
N2 C3 C4 112.21(18) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N1 C14 C15 121.6(2) . . ?
N1 C14 C13 116.48(18) . . ?
C15 C14 C13 121.88(19) . . ?
C3 C4 C5 116.47(18) . . ?
C3 C4 H4A 108.2 . . ?
C5 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C5 C4 H4B 108.2 . . ?
H4A C4 H4B 107.3 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N3 C5 C4 114.39(18) . . ?
N3 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
N3 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
N5 C13 C14 113.85(18) . . ?
N5 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N5 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C7 C6 108.66(16) . . ?
N4 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
N4 C7 H7B 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
N3 C6 C7 108.72(17) . . ?
N3 C6 H6A 109.9 . . ?
C7 C6 H6A 109.9 . . ?
N3 C6 H6B 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N5 C12 C11 111.80(19) . . ?
N5 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N5 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N3 C8 C9 108.58(17) . . ?
N3 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N3 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N2 C2 C1 112.69(17) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N4 C10 C11 114.72(18) . . ?
N4 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N4 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N4 C9 C8 108.74(17) . . ?
N4 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
N4 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C12 C11 C10 116.22(19) . . ?
C12 C11 H11A 108.2 . . ?
C10 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C10 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1996982'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles University
Czech Republic
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C19 H32 Fe N6),4(ClO4),C2H3N'
_chemical_formula_sum            'C40 H67 Cl4 Fe2 N13 O16'
_chemical_formula_weight         1239.56

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7424(4)
_cell_length_b                   11.1169(3)
_cell_length_c                   34.3592(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.5470(10)
_cell_angle_gamma                90
_cell_volume                     5232.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    187(2)
_cell_measurement_reflns_used    9763
_cell_measurement_theta_min      2.1837
_cell_measurement_theta_max      31.0455

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.581
_exptl_crystal_size_mid          0.485
_exptl_crystal_size_min          0.372
_exptl_absorpt_coefficient_mu    0.838
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      187(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius KappaCCD with Bruker APEXII detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            33592
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.189
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9179
_reflns_number_gt                8235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service v2019.1.0.1'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+9.9718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9179
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.000

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 0.38664(3) 0.28319(4) 0.16573(2) 0.02821(12) Uani 1 1 d . . . . .
O41 O 0.4013(4) 0.2889(7) 0.26105(13) 0.170(3) Uani 1 1 d . . . . .
Fe2 Fe 0.63712(3) 0.29504(4) 0.40055(2) 0.03027(13) Uani 1 1 d . . . . .
O42 O 0.4863(3) 0.3274(4) 0.32102(16) 0.1114(17) Uani 1 1 d . . . . .
Cl2 Cl 0.63414(5) 0.59467(7) 0.26814(2) 0.02865(16) Uani 1 1 d . . . . .
O43 O 0.4464(2) 0.1378(3) 0.30282(12) 0.0757(10) Uani 1 1 d . . . . .
Cl3 Cl 0.63497(5) 0.22171(7) 0.54518(2) 0.03231(18) Uani 1 1 d . . . . .
O34 O 0.5503(2) 0.2471(3) 0.52087(9) 0.0776(11) Uani 1 1 d . . . . .
Cl4 Cl 0.41235(6) 0.25770(7) 0.30015(3) 0.0412(2) Uani 1 1 d . . . . .
O33 O 0.6143(3) 0.2307(3) 0.58501(8) 0.0654(9) Uani 1 1 d . . . . .
Cl1 Cl 1.09971(6) 0.28253(9) 0.44711(3) 0.0492(2) Uani 1 1 d . . . . .
O32 O 0.7074(3) 0.3062(4) 0.53809(13) 0.1048(14) Uani 1 1 d . . . . .
N4A N 0.53699(18) 0.4487(2) 0.41128(7) 0.0298(5) Uani 1 1 d . . . . .
O31 O 0.6672(3) 0.1037(3) 0.53644(10) 0.0771(10) Uani 1 1 d . . . . .
N6 N 0.4105(2) 0.2164(2) 0.10668(8) 0.0371(6) Uani 1 1 d . . . . .
O11 O 1.1208(3) 0.3051(5) 0.40842(12) 0.1087(15) Uani 1 1 d . . . . .
N6A N 0.7477(2) 0.2099(2) 0.44283(8) 0.0356(6) Uani 1 1 d . . . . .
O13 O 1.0001(2) 0.3045(3) 0.45120(11) 0.0770(10) Uani 1 1 d . . . . .
N1 N 0.43407(19) 0.1105(3) 0.18662(7) 0.0339(6) Uani 1 1 d . . . . .
N4 N 0.27993(19) 0.4199(2) 0.18363(8) 0.0344(6) Uani 1 1 d . . . . .
N5 N 0.25096(18) 0.1609(2) 0.15919(8) 0.0319(6) Uani 1 1 d . . . . .
H5 H 0.2093 0.1861 0.1354 0.038 Uiso 1 1 calc R U . . .
N3 N 0.4123(2) 0.4680(3) 0.14086(9) 0.0406(7) Uani 1 1 d . . . . .
N3A N 0.71732(19) 0.4699(2) 0.41573(9) 0.0389(6) Uani 1 1 d . . . . .
N5A N 0.52639(19) 0.1890(2) 0.43365(8) 0.0333(6) Uani 1 1 d . . . . .
H5N H 0.5350 0.2128 0.4618 0.040 Uiso 1 1 calc R U . . .
N1A N 0.6251(2) 0.1235(3) 0.37292(8) 0.0419(7) Uani 1 1 d . . . . .
N2 N 0.5430(2) 0.3113(3) 0.18952(9) 0.0500(8) Uani 1 1 d . . . . .
H2 H 0.5457 0.3863 0.2057 0.060 Uiso 1 1 calc R U . . .
C18A C 0.8026(2) 0.1582(3) 0.46275(10) 0.0379(7) Uani 1 1 d . . . . .
C6A C 0.6831(2) 0.4885(3) 0.45493(10) 0.0380(7) Uani 1 1 d . . . . .
H6D H 0.7089 0.5654 0.4660 0.046 Uiso 1 1 calc R U . . .
H6C H 0.7066 0.4224 0.4726 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4235(2) 0.1739(3) 0.07774(10) 0.0378(7) Uani 1 1 d . . . . .
C7 C 0.2362(2) 0.4700(3) 0.14582(9) 0.0386(7) Uani 1 1 d . . . . .
H7A H 0.2065 0.5495 0.1502 0.046 Uiso 1 1 calc R U . . .
H7B H 0.1846 0.4156 0.1344 0.046 Uiso 1 1 calc R U . . .
C7A C 0.5712(2) 0.4911(3) 0.45103(9) 0.0355(7) Uani 1 1 d . . . . .
H7C H 0.5452 0.4382 0.4709 0.043 Uiso 1 1 calc R U . . .
H7D H 0.5476 0.5739 0.4551 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3779(2) 0.0138(3) 0.17874(9) 0.0361(7) Uani 1 1 d . . . . .
C6 C 0.3172(3) 0.4829(3) 0.11782(10) 0.0412(8) Uani 1 1 d . . . . .
H6A H 0.3096 0.4208 0.0971 0.049 Uiso 1 1 calc R U . . .
H6B H 0.3137 0.5631 0.1053 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3427(3) 0.5162(3) 0.20184(11) 0.0465(9) Uani 1 1 d . . . . .
H9A H 0.3791 0.4853 0.2258 0.056 Uiso 1 1 calc R U . . .
H9B H 0.3018 0.5845 0.2092 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2860(2) 0.0373(3) 0.15331(10) 0.0384(7) Uani 1 1 d . . . . .
H13A H 0.2987 0.0260 0.1256 0.046 Uiso 1 1 calc R U . . .
H13B H 0.2351 -0.0209 0.1597 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4038(3) -0.0998(4) 0.19182(11) 0.0535(10) Uani 1 1 d . . . . .
H15 H 0.3610 -0.1660 0.1866 0.064 Uiso 1 1 calc R U . . .
O12 O 1.1569(3) 0.3609(3) 0.47328(14) 0.1005(14) Uani 1 1 d . . . . .
C9A C 0.5648(2) 0.5419(3) 0.38337(10) 0.0387(7) Uani 1 1 d . . . . .
H9D H 0.5271 0.6164 0.3869 0.046 Uiso 1 1 calc R U . . .
H9C H 0.5500 0.5133 0.3563 0.046 Uiso 1 1 calc R U . . .
O23 O 0.6960(3) 0.5400(6) 0.29560(17) 0.162(3) Uani 1 1 d . . . . .
O14 O 1.1225(3) 0.1604(3) 0.45726(10) 0.0792(10) Uani 1 1 d . . . . .
C10A C 0.4295(2) 0.4359(3) 0.40663(11) 0.0420(8) Uani 1 1 d . . . . .
H10D H 0.4094 0.4227 0.3786 0.050 Uiso 1 1 calc R U . . .
H10C H 0.3997 0.5123 0.4145 0.050 Uiso 1 1 calc R U . . .
O24 O 0.6730(2) 0.7113(3) 0.26168(12) 0.0755(10) Uani 1 1 d . . . . .
C13A C 0.5520(3) 0.0611(3) 0.43080(11) 0.0463(9) Uani 1 1 d . . . . .
H13C H 0.4946 0.0112 0.4358 0.056 Uiso 1 1 calc R U . . .
H13D H 0.6052 0.0416 0.4509 0.056 Uiso 1 1 calc R U . . .
N2A N 0.7250(2) 0.3127(3) 0.34824(9) 0.0542(9) Uani 1 1 d . . . . .
H2N H 0.7076 0.3911 0.3352 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1913(3) 0.1652(3) 0.19336(11) 0.0464(9) Uani 1 1 d . . . . .
H12B H 0.2342 0.1514 0.2175 0.056 Uiso 1 1 calc R U . . .
H12A H 0.1424 0.0997 0.1911 0.056 Uiso 1 1 calc R U . . .
O44 O 0.3239(2) 0.2711(3) 0.31828(11) 0.0739(10) Uani 1 1 d . . . . .
C11A C 0.3893(3) 0.3350(4) 0.42986(12) 0.0485(9) Uani 1 1 d . . . . .
H11D H 0.3172 0.3372 0.4261 0.058 Uiso 1 1 calc R U . . .
H11C H 0.4078 0.3496 0.4579 0.058 Uiso 1 1 calc R U . . .
O22 O 0.5413(2) 0.6001(4) 0.28109(16) 0.1133(17) Uani 1 1 d . . . . .
C17 C 0.5522(3) -0.0178(5) 0.21957(10) 0.0698(16) Uani 1 1 d . . . . .
H17 H 0.6146 -0.0278 0.2332 0.084 Uiso 1 1 calc R U . . .
O21 O 0.6328(5) 0.5371(6) 0.23362(15) 0.206(4) Uani 1 1 d . . . . .
C10 C 0.2031(3) 0.3891(4) 0.20989(10) 0.0468(9) Uani 1 1 d . . . . .
H10A H 0.1612 0.4606 0.2125 0.056 Uiso 1 1 calc R U . . .
H10B H 0.2348 0.3706 0.2361 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1393(3) 0.2844(4) 0.19661(12) 0.0503(10) Uani 1 1 d . . . . .
H11A H 0.1061 0.3042 0.1708 0.060 Uiso 1 1 calc R U . . .
H11B H 0.0882 0.2747 0.2151 0.060 Uiso 1 1 calc R U . . .
C14A C 0.5839(3) 0.0320(3) 0.39125(12) 0.0487(10) Uani 1 1 d . . . . .
C16 C 0.4923(4) -0.1158(5) 0.21239(12) 0.0695(15) Uani 1 1 d . . . . .
H16 H 0.5120 -0.1933 0.2216 0.083 Uiso 1 1 calc R U . . .
C12A C 0.4234(3) 0.2103(3) 0.41958(11) 0.0444(8) Uani 1 1 d . . . . .
H12C H 0.3817 0.1497 0.4313 0.053 Uiso 1 1 calc R U . . .
H12D H 0.4158 0.2000 0.3909 0.053 Uiso 1 1 calc R U . . .
C1 C 0.5212(2) 0.0968(4) 0.20685(9) 0.0474(10) Uani 1 1 d . . . . .
C1A C 0.6622(3) 0.1059(4) 0.33861(10) 0.0598(13) Uani 1 1 d . . . . .
C5 C 0.4955(3) 0.4833(4) 0.11672(13) 0.0564(10) Uani 1 1 d . . . . .
H5B H 0.4967 0.5675 0.1073 0.068 Uiso 1 1 calc R U . . .
H5A H 0.4861 0.4303 0.0936 0.068 Uiso 1 1 calc R U . . .
C15A C 0.5773(3) -0.0822(4) 0.37484(16) 0.0736(16) Uani 1 1 d . . . . .
H15A H 0.5463 -0.1457 0.3876 0.088 Uiso 1 1 calc R U . . .
C5A C 0.8248(3) 0.4708(4) 0.41691(14) 0.0565(11) Uani 1 1 d . . . . .
H5C H 0.8510 0.4143 0.4374 0.068 Uiso 1 1 calc R U . . .
H5D H 0.8486 0.5524 0.4243 0.068 Uiso 1 1 calc R U . . .
C8A C 0.6736(3) 0.5675(3) 0.39062(12) 0.0480(9) Uani 1 1 d . . . . .
H8C H 0.7044 0.5700 0.3655 0.058 Uiso 1 1 calc R U . . .
H8D H 0.6840 0.6463 0.4038 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4133(3) 0.5578(4) 0.17319(13) 0.0569(11) Uani 1 1 d . . . . .
H8B H 0.3937 0.6378 0.1627 0.068 Uiso 1 1 calc R U . . .
H8A H 0.4798 0.5644 0.1864 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4406(4) 0.1216(4) 0.03974(12) 0.0611(11) Uani 1 1 d . . . . .
H19B H 0.3810 0.1280 0.0222 0.092 Uiso 1 1 calc R U . . .
H19C H 0.4586 0.0367 0.0431 0.092 Uiso 1 1 calc R U . . .
H19D H 0.4937 0.1651 0.0285 0.092 Uiso 1 1 calc R U . . .
C3A C 0.8311(3) 0.3160(4) 0.36155(12) 0.0606(12) Uani 1 1 d . . . . .
H3C H 0.8695 0.2969 0.3392 0.073 Uiso 1 1 calc R U . . .
H3D H 0.8449 0.2531 0.3816 0.073 Uiso 1 1 calc R U . . .
C4 C 0.5933(3) 0.4543(4) 0.13865(14) 0.0675(13) Uani 1 1 d . . . . .
H4A H 0.6449 0.4649 0.1204 0.081 Uiso 1 1 calc R U . . .
H4B H 0.6054 0.5143 0.1598 0.081 Uiso 1 1 calc R U . . .
C19A C 0.8736(3) 0.0939(4) 0.48897(14) 0.0600(11) Uani 1 1 d . . . . .
H19F H 0.8807 0.0114 0.4795 0.090 Uiso 1 1 calc R U . . .
H19E H 0.8509 0.0921 0.5153 0.090 Uiso 1 1 calc R U . . .
HG H 0.9367 0.1351 0.4897 0.090 Uiso 1 1 calc R U . . .
C2A C 0.6995(4) 0.2147(6) 0.31978(11) 0.0804(19) Uani 1 1 d . . . . .
H2C H 0.6493 0.2443 0.2998 0.096 Uiso 1 1 calc R U . . .
H2D H 0.7582 0.1931 0.3063 0.096 Uiso 1 1 calc R U . . .
C17A C 0.6596(4) -0.0094(7) 0.32185(16) 0.097(3) Uani 1 1 d . . . . .
H17A H 0.6882 -0.0228 0.2980 0.117 Uiso 1 1 calc R U . . .
C3 C 0.6045(3) 0.3299(4) 0.15658(13) 0.0589(11) Uani 1 1 d . . . . .
H3B H 0.5870 0.2690 0.1362 0.071 Uiso 1 1 calc R U . . .
H3A H 0.6737 0.3173 0.1659 0.071 Uiso 1 1 calc R U . . .
C20 C 1.2314(5) 0.1771(4) 0.54165(15) 0.0734(14) Uani 1 1 d . . . . .
C2 C 0.5775(3) 0.2095(5) 0.21521(12) 0.0667(14) Uani 1 1 d . . . . .
H2B H 0.6472 0.1942 0.2118 0.080 Uiso 1 1 calc R U . . .
H2A H 0.5721 0.2326 0.2428 0.080 Uiso 1 1 calc R U . . .
C21 C 1.3094(4) 0.1733(5) 0.51662(17) 0.0730(14) Uani 1 1 d . . . . .
H21A H 1.3716 0.1859 0.5321 0.12(2) Uiso 1 1 calc R . . . .
H21B H 1.3001 0.2367 0.4969 0.52(14) Uiso 1 1 calc R . . . .
H21C H 1.3101 0.0947 0.5037 0.13(2) Uiso 1 1 calc R . . . .
C4A C 0.8640(3) 0.4362(4) 0.37829(15) 0.0710(15) Uani 1 1 d . . . . .
H4D H 0.8447 0.4992 0.3589 0.085 Uiso 1 1 calc R U . . .
H4C H 0.9362 0.4360 0.3819 0.085 Uiso 1 1 calc R U . . .
C16A C 0.6162(4) -0.1019(6) 0.3398(2) 0.109(3) Uani 1 1 d . . . . .
H16A H 0.6129 -0.1795 0.3282 0.130 Uiso 1 1 calc R U . . .
N7 N 1.1686(5) 0.1823(6) 0.56091(18) 0.123(2) 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 2.133(3) . ?
Fe1 N6 2.210(3) . ?
Fe1 N4 2.232(3) . ?
Fe1 N2 2.259(3) . ?
Fe1 N3 2.264(3) . ?
Fe1 N5 2.304(3) . ?
O41 Cl4 1.384(4) . ?
Fe2 N1A 2.131(3) . ?
Fe2 N6A 2.229(3) . ?
Fe2 N4A 2.243(2) . ?
Fe2 N2A 2.252(3) . ?
Fe2 N3A 2.274(3) . ?
Fe2 N5A 2.296(3) . ?
O42 Cl4 1.425(4) . ?
Cl2 O21 1.347(4) . ?
Cl2 O23 1.362(4) . ?
Cl2 O22 1.385(3) . ?
Cl2 O24 1.427(3) . ?
O43 Cl4 1.413(3) . ?
Cl3 O32 1.404(4) . ?
Cl3 O34 1.406(3) . ?
Cl3 O33 1.423(3) . ?
Cl3 O31 1.424(3) . ?
Cl4 O44 1.416(3) . ?
Cl1 O11 1.405(4) . ?
Cl1 O13 1.409(3) . ?
Cl1 O14 1.430(3) . ?
Cl1 O12 1.440(3) . ?
N4A C10A 1.480(4) . ?
N4A C9A 1.482(4) . ?
N4A C7A 1.485(4) . ?
N6 C18 1.128(4) . ?
N6A C18A 1.134(4) . ?
N1 C14 1.338(5) . ?
N1 C1 1.344(4) . ?
N4 C10 1.482(4) . ?
N4 C9 1.482(4) . ?
N4 C7 1.495(4) . ?
N5 C13 1.476(4) . ?
N5 C12 1.485(4) . ?
N5 H5 1.0000 . ?
N3 C5 1.475(5) . ?
N3 C6 1.483(4) . ?
N3 C8 1.493(4) . ?
N3A C5A 1.474(4) . ?
N3A C6A 1.476(4) . ?
N3A C8A 1.484(4) . ?
N5A C13A 1.470(4) . ?
N5A C12A 1.478(4) . ?
N5A H5N 1.0000 . ?
N1A C1A 1.336(5) . ?
N1A C14A 1.344(5) . ?
N2 C3 1.480(5) . ?
N2 C2 1.490(6) . ?
N2 H2 1.0000 . ?
C18A C19A 1.461(5) . ?
C6A C7A 1.534(4) . ?
C6A H6D 0.9900 . ?
C6A H6C 0.9900 . ?
C18 C19 1.465(5) . ?
C7 C6 1.534(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7A H7C 0.9900 . ?
C7A H7D 0.9900 . ?
C14 C15 1.378(5) . ?
C14 C13 1.501(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 C8 1.509(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.368(6) . ?
C15 H15 0.9500 . ?
C9A C8A 1.522(5) . ?
C9A H9D 0.9900 . ?
C9A H9C 0.9900 . ?
C10A C11A 1.506(5) . ?
C10A H10D 0.9900 . ?
C10A H10C 0.9900 . ?
C13A C14A 1.496(6) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
N2A C2A 1.487(7) . ?
N2A C3A 1.493(5) . ?
N2A H2N 1.0000 . ?
C12 C11 1.514(5) . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C11A C12A 1.514(5) . ?
C11A H11D 0.9900 . ?
C11A H11C 0.9900 . ?
C17 C16 1.376(7) . ?
C17 C1 1.403(6) . ?
C17 H17 0.9500 . ?
C10 C11 1.506(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C14A C15A 1.390(5) . ?
C16 H16 0.9500 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C1 C2 1.488(7) . ?
C1A C17A 1.404(8) . ?
C1A C2A 1.482(8) . ?
C5 C4 1.522(6) . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C15A C16A 1.374(9) . ?
C15A H15A 0.9500 . ?
C5A C4A 1.521(7) . ?
C5A H5C 0.9900 . ?
C5A H5D 0.9900 . ?
C8A H8C 0.9900 . ?
C8A H8D 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C3A C4A 1.509(7) . ?
C3A H3C 0.9900 . ?
C3A H3D 0.9900 . ?
C4 C3 1.517(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C19A H19F 0.9800 . ?
C19A H19E 0.9800 . ?
C19A HG 0.9800 . ?
C2A H2C 0.9900 . ?
C2A H2D 0.9900 . ?
C17A C16A 1.361(10) . ?
C17A H17A 0.9500 . ?
C3 H3B 0.9900 . ?
C3 H3A 0.9900 . ?
C20 N7 1.130(8) . ?
C20 C21 1.427(8) . ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C4A H4D 0.9900 . ?
C4A H4C 0.9900 . ?
C16A H16A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N6 86.72(10) . . ?
N1 Fe1 N4 135.23(10) . . ?
N6 Fe1 N4 129.09(10) . . ?
N1 Fe1 N2 75.32(12) . . ?
N6 Fe1 N2 99.95(11) . . ?
N4 Fe1 N2 115.65(11) . . ?
N1 Fe1 N3 153.02(10) . . ?
N6 Fe1 N3 85.39(10) . . ?
N4 Fe1 N3 67.14(10) . . ?
N2 Fe1 N3 80.72(12) . . ?
N1 Fe1 N5 74.06(10) . . ?
N6 Fe1 N5 83.68(10) . . ?
N4 Fe1 N5 83.34(10) . . ?
N2 Fe1 N5 148.89(12) . . ?
N3 Fe1 N5 130.37(10) . . ?
N1A Fe2 N6A 86.28(10) . . ?
N1A Fe2 N4A 136.72(10) . . ?
N6A Fe2 N4A 127.74(10) . . ?
N1A Fe2 N2A 75.53(14) . . ?
N6A Fe2 N2A 100.15(10) . . ?
N4A Fe2 N2A 116.08(10) . . ?
N1A Fe2 N3A 152.39(11) . . ?
N6A Fe2 N3A 85.44(10) . . ?
N4A Fe2 N3A 66.65(9) . . ?
N2A Fe2 N3A 80.08(13) . . ?
N1A Fe2 N5A 74.33(11) . . ?
N6A Fe2 N5A 84.46(10) . . ?
N4A Fe2 N5A 82.56(9) . . ?
N2A Fe2 N5A 149.13(13) . . ?
N3A Fe2 N5A 130.79(10) . . ?
O21 Cl2 O23 111.3(5) . . ?
O21 Cl2 O22 110.8(4) . . ?
O23 Cl2 O22 109.7(3) . . ?
O21 Cl2 O24 105.9(3) . . ?
O23 Cl2 O24 107.0(3) . . ?
O22 Cl2 O24 112.1(2) . . ?
O32 Cl3 O34 109.1(3) . . ?
O32 Cl3 O33 108.6(2) . . ?
O34 Cl3 O33 109.8(2) . . ?
O32 Cl3 O31 110.1(3) . . ?
O34 Cl3 O31 108.4(2) . . ?
O33 Cl3 O31 110.89(19) . . ?
O41 Cl4 O43 108.0(3) . . ?
O41 Cl4 O44 111.6(3) . . ?
O43 Cl4 O44 111.2(2) . . ?
O41 Cl4 O42 111.8(4) . . ?
O43 Cl4 O42 105.1(2) . . ?
O44 Cl4 O42 108.9(2) . . ?
O11 Cl1 O13 109.7(3) . . ?
O11 Cl1 O14 110.0(3) . . ?
O13 Cl1 O14 109.6(2) . . ?
O11 Cl1 O12 109.9(3) . . ?
O13 Cl1 O12 108.6(2) . . ?
O14 Cl1 O12 108.9(2) . . ?
C10A N4A C9A 107.7(2) . . ?
C10A N4A C7A 111.7(2) . . ?
C9A N4A C7A 107.1(2) . . ?
C10A N4A Fe2 121.9(2) . . ?
C9A N4A Fe2 103.46(18) . . ?
C7A N4A Fe2 103.84(17) . . ?
C18 N6 Fe1 174.8(3) . . ?
C18A N6A Fe2 174.5(3) . . ?
C14 N1 C1 119.3(3) . . ?
C14 N1 Fe1 119.9(2) . . ?
C1 N1 Fe1 120.8(3) . . ?
C10 N4 C9 109.2(3) . . ?
C10 N4 C7 111.0(3) . . ?
C9 N4 C7 106.1(3) . . ?
C10 N4 Fe1 121.7(2) . . ?
C9 N4 Fe1 103.59(19) . . ?
C7 N4 Fe1 104.01(18) . . ?
C13 N5 C12 110.2(3) . . ?
C13 N5 Fe1 106.99(18) . . ?
C12 N5 Fe1 113.4(2) . . ?
C13 N5 H5 108.7 . . ?
C12 N5 H5 108.7 . . ?
Fe1 N5 H5 108.7 . . ?
C5 N3 C6 112.1(3) . . ?
C5 N3 C8 112.3(3) . . ?
C6 N3 C8 106.2(3) . . ?
C5 N3 Fe1 117.9(2) . . ?
C6 N3 Fe1 98.38(18) . . ?
C8 N3 Fe1 108.6(2) . . ?
C5A N3A C6A 111.4(3) . . ?
C5A N3A C8A 111.7(3) . . ?
C6A N3A C8A 106.5(3) . . ?
C5A N3A Fe2 118.6(2) . . ?
C6A N3A Fe2 98.38(18) . . ?
C8A N3A Fe2 109.0(2) . . ?
C13A N5A C12A 111.2(3) . . ?
C13A N5A Fe2 107.0(2) . . ?
C12A N5A Fe2 114.3(2) . . ?
C13A N5A H5N 108.1 . . ?
C12A N5A H5N 108.1 . . ?
Fe2 N5A H5N 108.1 . . ?
C1A N1A C14A 120.5(4) . . ?
C1A N1A Fe2 120.2(3) . . ?
C14A N1A Fe2 119.3(2) . . ?
C3 N2 C2 112.7(3) . . ?
C3 N2 Fe1 109.1(2) . . ?
C2 N2 Fe1 111.0(2) . . ?
C3 N2 H2 108.0 . . ?
C2 N2 H2 108.0 . . ?
Fe1 N2 H2 108.0 . . ?
N6A C18A C19A 178.8(4) . . ?
N3A C6A C7A 108.2(3) . . ?
N3A C6A H6D 110.1 . . ?
C7A C6A H6D 110.1 . . ?
N3A C6A H6C 110.1 . . ?
C7A C6A H6C 110.1 . . ?
H6D C6A H6C 108.4 . . ?
N6 C18 C19 178.6(4) . . ?
N4 C7 C6 108.6(3) . . ?
N4 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
N4 C7 H7B 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N4A C7A C6A 108.4(2) . . ?
N4A C7A H7C 110.0 . . ?
C6A C7A H7C 110.0 . . ?
N4A C7A H7D 110.0 . . ?
C6A C7A H7D 110.0 . . ?
H7C C7A H7D 108.4 . . ?
N1 C14 C15 122.7(3) . . ?
N1 C14 C13 115.0(3) . . ?
C15 C14 C13 122.2(4) . . ?
N3 C6 C7 107.9(3) . . ?
N3 C6 H6A 110.1 . . ?
C7 C6 H6A 110.1 . . ?
N3 C6 H6B 110.1 . . ?
C7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N4 C9 C8 109.2(3) . . ?
N4 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N4 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
N5 C13 C14 110.6(3) . . ?
N5 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C16 C15 C14 118.9(5) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N4A C9A C8A 109.0(3) . . ?
N4A C9A H9D 109.9 . . ?
C8A C9A H9D 109.9 . . ?
N4A C9A H9C 109.9 . . ?
C8A C9A H9C 109.9 . . ?
H9D C9A H9C 108.3 . . ?
N4A C10A C11A 114.8(3) . . ?
N4A C10A H10D 108.6 . . ?
C11A C10A H10D 108.6 . . ?
N4A C10A H10C 108.6 . . ?
C11A C10A H10C 108.6 . . ?
H10D C10A H10C 107.5 . . ?
N5A C13A C14A 111.0(3) . . ?
N5A C13A H13C 109.4 . . ?
C14A C13A H13C 109.4 . . ?
N5A C13A H13D 109.4 . . ?
C14A C13A H13D 109.4 . . ?
H13C C13A H13D 108.0 . . ?
C2A N2A C3A 113.1(3) . . ?
C2A N2A Fe2 110.3(3) . . ?
C3A N2A Fe2 109.3(2) . . ?
C2A N2A H2N 108.0 . . ?
C3A N2A H2N 108.0 . . ?
Fe2 N2A H2N 108.0 . . ?
N5 C12 C11 112.3(3) . . ?
N5 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
N5 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
H12B C12 H12A 107.9 . . ?
C10A C11A C12A 115.2(3) . . ?
C10A C11A H11D 108.5 . . ?
C12A C11A H11D 108.5 . . ?
C10A C11A H11C 108.5 . . ?
C12A C11A H11C 108.5 . . ?
H11D C11A H11C 107.5 . . ?
C16 C17 C1 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C1 C17 H17 120.0 . . ?
N4 C10 C11 114.8(3) . . ?
N4 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N4 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 C12 115.6(3) . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
N1A C14A C15A 121.2(4) . . ?
N1A C14A C13A 115.3(3) . . ?
C15A C14A C13A 123.5(4) . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N5A C12A C11A 112.1(3) . . ?
N5A C12A H12C 109.2 . . ?
C11A C12A H12C 109.2 . . ?
N5A C12A H12D 109.2 . . ?
C11A C12A H12D 109.2 . . ?
H12C C12A H12D 107.9 . . ?
N1 C1 C17 120.0(4) . . ?
N1 C1 C2 115.7(3) . . ?
C17 C1 C2 124.3(4) . . ?
N1A C1A C17A 119.7(6) . . ?
N1A C1A C2A 115.8(4) . . ?
C17A C1A C2A 124.4(5) . . ?
N3 C5 C4 113.0(4) . . ?
N3 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
N3 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
H5B C5 H5A 107.8 . . ?
C16A C15A C14A 118.9(6) . . ?
C16A C15A H15A 120.5 . . ?
C14A C15A H15A 120.5 . . ?
N3A C5A C4A 113.5(4) . . ?
N3A C5A H5C 108.9 . . ?
C4A C5A H5C 108.9 . . ?
N3A C5A H5D 108.9 . . ?
C4A C5A H5D 108.9 . . ?
H5C C5A H5D 107.7 . . ?
N3A C8A C9A 107.8(3) . . ?
N3A C8A H8C 110.2 . . ?
C9A C8A H8C 110.2 . . ?
N3A C8A H8D 110.2 . . ?
C9A C8A H8D 110.2 . . ?
H8C C8A H8D 108.5 . . ?
N3 C8 C9 108.2(3) . . ?
N3 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
N3 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
H8B C8 H8A 108.4 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19D 109.5 . . ?
H19B C19 H19D 109.5 . . ?
H19C C19 H19D 109.5 . . ?
N2A C3A C4A 113.3(3) . . ?
N2A C3A H3C 108.9 . . ?
C4A C3A H3C 108.9 . . ?
N2A C3A H3D 108.9 . . ?
C4A C3A H3D 108.9 . . ?
H3C C3A H3D 107.7 . . ?
C3 C4 C5 116.8(3) . . ?
C3 C4 H4A 108.1 . . ?
C5 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
C5 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C18A C19A H19F 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19F C19A H19E 109.5 . . ?
C18A C19A HG 109.5 . . ?
H19F C19A HG 109.5 . . ?
H19E C19A HG 109.5 . . ?
C1A C2A N2A 112.5(3) . . ?
C1A C2A H2C 109.1 . . ?
N2A C2A H2C 109.1 . . ?
C1A C2A H2D 109.1 . . ?
N2A C2A H2D 109.1 . . ?
H2C C2A H2D 107.8 . . ?
C16A C17A C1A 120.2(5) . . ?
C16A C17A H17A 119.9 . . ?
C1A C17A H17A 119.9 . . ?
N2 C3 C4 113.1(3) . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
H3B C3 H3A 107.8 . . ?
N7 C20 C21 178.3(7) . . ?
C1 C2 N2 112.9(3) . . ?
C1 C2 H2B 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N2 C2 H2A 109.0 . . ?
H2B C2 H2A 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3A C4A C5A 116.1(3) . . ?
C3A C4A H4D 108.3 . . ?
C5A C4A H4D 108.3 . . ?
C3A C4A H4C 108.3 . . ?
C5A C4A H4C 108.3 . . ?
H4D C4A H4C 107.4 . . ?
C17A C16A C15A 119.5(5) . . ?
C17A C16A H16A 120.3 . . ?
C15A C16A H16A 120.3 . . ?

_refine_diff_density_max         1.410
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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 
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# Please retain this information to preserve the provenance of 
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data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1996983'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles University
Czech Republic
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19.87 H33.31 Cl2 Co N6.44 O8'
_chemical_formula_weight         620.25

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7377(5)
_cell_length_b                   11.0795(4)
_cell_length_c                   34.2895(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.0860(10)
_cell_angle_gamma                90
_cell_volume                     5205.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    187(2)
_cell_measurement_reflns_used    9745
_cell_measurement_theta_min      2.1902
_cell_measurement_theta_max      27.4440

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             2580.8
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.559
_exptl_crystal_size_mid          0.499
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    0.922
_shelx_estimated_absorpt_T_min   0.627
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      187(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius KappaCCD with Bruker APEXII detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            59038
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.191
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9147
_reflns_number_gt                8362
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service v2019.1.0.1'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+10.6275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9147
_refine_ls_number_parameters     683
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Co1A Co 0.36456(3) 0.29477(3) 0.60013(2) 0.02805(11) Uani 1 1 d . . . . .
C19 C 0.5628(4) 0.1201(4) 0.95880(11) 0.0679(12) Uani 1 1 d . . . . .
H19A H 0.6223 0.1283 0.9762 0.102 Uiso 1 1 calc R U . . .
H19B H 0.5469 0.0344 0.9553 0.102 Uiso 1 1 calc R U . . .
H19C H 0.5088 0.1614 0.9704 0.102 Uiso 1 1 calc R U . . .
N2A N 0.2771(2) 0.3149(3) 0.65136(8) 0.0453(7) Uani 1 1 d . . . . .
H2N H 0.2930 0.3949 0.6638 0.054 Uiso 1 1 calc R U . . .
Co1 Co 0.61208(3) 0.28231(3) 0.83316(2) 0.02744(11) Uani 1 1 d . . . . .
C19A C 0.1336(3) 0.0928(4) 0.51223(12) 0.0555(10) Uani 1 1 d . . . . .
H19D H 0.0697 0.1326 0.5115 0.083 Uiso 1 1 calc R U . . .
H19E H 0.1277 0.0103 0.5221 0.083 Uiso 1 1 calc R U . . .
H19F H 0.1564 0.0904 0.4858 0.083 Uiso 1 1 calc R U . . .
N5A N 0.47213(18) 0.1900(2) 0.56553(7) 0.0334(6) Uani 1 1 d . . . . .
H5N H 0.4636 0.2157 0.5375 0.040 Uiso 1 1 calc R U . . .
Cl2 Cl 0.36424(5) 0.59599(7) 0.73203(2) 0.03141(16) Uani 1 1 d . . . . .
N5 N 0.74802(17) 0.1632(2) 0.84138(7) 0.0325(5) Uani 1 1 d . . . . .
H5 H 0.7879 0.1907 0.8653 0.039 Uiso 1 1 calc R U . . .
Cl3 Cl 0.36596(5) 0.22268(7) 0.45385(2) 0.03283(17) Uani 1 1 d . . . . .
N2 N 0.45857(19) 0.3112(3) 0.81020(9) 0.0451(7) Uani 1 1 d . . . . .
H2 H 0.4555 0.3878 0.7947 0.054 Uiso 1 1 calc R U . . .
Cl4 Cl 0.59337(6) 0.25601(7) 0.69970(2) 0.04236(19) Uani 1 1 d . . . . .
O41 O 0.6107(4) 0.2725(7) 0.73935(12) 0.184(3) Uani 1 1 d . . . . .
O42 O 0.5213(3) 0.3328(4) 0.68261(18) 0.143(2) Uani 1 1 d . . . . .
N6 N 0.59059(19) 0.2170(2) 0.89178(8) 0.0347(6) Uani 1 1 d . . . . .
O43 O 0.5542(2) 0.1386(3) 0.69501(13) 0.0894(11) Uani 1 1 d . . . . .
O44 O 0.6805(2) 0.2686(3) 0.68007(11) 0.0755(9) Uani 1 1 d . . . . .
N4A N 0.46170(18) 0.4456(2) 0.58905(7) 0.0334(6) Uani 1 1 d . . . . .
O21 O 0.3657(5) 0.5372(5) 0.76697(13) 0.171(3) Uani 1 1 d . . . . .
N6A N 0.25727(19) 0.2124(2) 0.55765(7) 0.0331(6) Uani 1 1 d . . . . .
N1A N 0.37543(19) 0.1247(2) 0.62633(7) 0.0361(6) Uani 1 1 d . . . . .
N4 N 0.7170(2) 0.4184(2) 0.81696(8) 0.0384(6) Uani 1 1 d . . . . .
N3A N 0.28269(19) 0.4664(2) 0.58381(8) 0.0378(6) Uani 1 1 d . . . . .
N3 N 0.5845(2) 0.4632(2) 0.85987(9) 0.0419(6) Uani 1 1 d . . . . .
C18A C 0.2031(2) 0.1598(3) 0.53788(9) 0.0344(7) Uani 1 1 d . . . . .
C18 C 0.5785(2) 0.1741(3) 0.92095(10) 0.0382(7) Uani 1 1 d . . . . .
C17 C 0.4502(3) -0.0176(4) 0.78074(9) 0.0529(11) Uani 1 1 d . . . . .
H17 H 0.3883 -0.0274 0.7669 0.064 Uiso 1 1 calc R U . . .
C6A C 0.3176(2) 0.4861(3) 0.54462(9) 0.0384(7) Uani 1 1 d . . . . .
H6D H 0.2923 0.5635 0.5337 0.046 Uiso 1 1 calc R U . . .
H6C H 0.2949 0.4202 0.5268 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6234(2) 0.0139(3) 0.82225(9) 0.0328(6) Uani 1 1 d . . . . .
C1 C 0.4819(2) 0.0971(3) 0.79315(8) 0.0392(8) Uani 1 1 d . . . . .
C1A C 0.3393(2) 0.1081(4) 0.66125(9) 0.0489(10) Uani 1 1 d . . . . .
C16 C 0.5093(3) -0.1158(4) 0.78870(10) 0.0530(10) Uani 1 1 d . . . . .
H16 H 0.4894 -0.1938 0.7797 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7598(2) 0.4686(3) 0.85477(9) 0.0408(7) Uani 1 1 d . . . . .
H7B H 0.7893 0.5485 0.8504 0.049 Uiso 1 1 calc R U . . .
H7A H 0.8116 0.4142 0.8661 0.049 Uiso 1 1 calc R U . . .
C7A C 0.4296(2) 0.4886(3) 0.54910(9) 0.0384(7) Uani 1 1 d . . . . .
H7C H 0.4566 0.4357 0.5292 0.046 Uiso 1 1 calc R U . . .
H7D H 0.4534 0.5718 0.5452 0.046 Uiso 1 1 calc R U . . .
O22 O 0.4562(2) 0.6031(4) 0.71814(15) 0.1176(17) Uani 1 1 d . . . . .
C15 C 0.5972(3) -0.1005(3) 0.80970(10) 0.0456(8) Uani 1 1 d . . . . .
H15 H 0.6391 -0.1673 0.8155 0.055 Uiso 1 1 calc R U . . .
O23 O 0.3007(3) 0.5411(5) 0.70487(15) 0.144(2) Uani 1 1 d . . . . .
C13 C 0.7146(2) 0.0389(3) 0.84777(10) 0.0375(7) Uani 1 1 d . . . . .
H13A H 0.7013 0.0281 0.8756 0.045 Uiso 1 1 calc R U . . .
H13B H 0.7662 -0.0189 0.8416 0.045 Uiso 1 1 calc R U . . .
O24 O 0.3264(2) 0.7142(2) 0.73903(10) 0.0692(8) Uani 1 1 d . . . . .
C13A C 0.4465(3) 0.0615(3) 0.56799(10) 0.0430(8) Uani 1 1 d . . . . .
H13D H 0.5038 0.0115 0.5628 0.052 Uiso 1 1 calc R U . . .
H13C H 0.3934 0.0424 0.5479 0.052 Uiso 1 1 calc R U . . .
N1 N 0.56771(17) 0.1105(2) 0.81351(7) 0.0300(5) Uani 1 1 d . . . . .
C12 C 0.8098(3) 0.1664(4) 0.80765(11) 0.0482(9) Uani 1 1 d . . . . .
H12B H 0.7687 0.1498 0.7834 0.058 Uiso 1 1 calc R U . . .
H12A H 0.8596 0.1019 0.8108 0.058 Uiso 1 1 calc R U . . .
O31 O 0.3353(2) 0.1034(3) 0.46256(9) 0.0746(9) Uani 1 1 d . . . . .
O32 O 0.2914(3) 0.3048(4) 0.46043(11) 0.0986(13) Uani 1 1 d . . . . .
C6 C 0.6788(2) 0.4807(3) 0.88302(10) 0.0431(8) Uani 1 1 d . . . . .
H6A H 0.6869 0.4191 0.9039 0.052 Uiso 1 1 calc R U . . .
H6B H 0.6810 0.5616 0.8953 0.052 Uiso 1 1 calc R U . . .
O33 O 0.3891(2) 0.2311(3) 0.41402(7) 0.0594(7) Uani 1 1 d . . . . .
C12A C 0.5755(2) 0.2088(3) 0.57969(11) 0.0462(8) Uani 1 1 d . . . . .
H12C H 0.6167 0.1485 0.5674 0.055 Uiso 1 1 calc R U . . .
H12D H 0.5826 0.1960 0.6083 0.055 Uiso 1 1 calc R U . . .
O34 O 0.4496(2) 0.2498(3) 0.47841(8) 0.0762(10) Uani 1 1 d . . . . .
C14A C 0.4141(2) 0.0322(3) 0.60779(10) 0.0428(8) Uani 1 1 d . . . . .
C5A C 0.1753(2) 0.4664(3) 0.58256(12) 0.0505(9) Uani 1 1 d . . . . .
H5C H 0.1498 0.4091 0.5622 0.061 Uiso 1 1 calc R U . . .
H5D H 0.1512 0.5479 0.5749 0.061 Uiso 1 1 calc R U . . .
C10A C 0.5687(2) 0.4340(3) 0.59391(11) 0.0464(8) Uani 1 1 d . . . . .
H10D H 0.5879 0.4200 0.6219 0.056 Uiso 1 1 calc R U . . .
H10C H 0.5982 0.5113 0.5864 0.056 Uiso 1 1 calc R U . . .
C11A C 0.6107(2) 0.3342(4) 0.57046(12) 0.0515(9) Uani 1 1 d . . . . .
H11D H 0.6827 0.3360 0.5749 0.062 Uiso 1 1 calc R U . . .
H11C H 0.5944 0.3504 0.5424 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6538(3) 0.5140(3) 0.79859(11) 0.0531(10) Uani 1 1 d . . . . .
H9A H 0.6177 0.4824 0.7747 0.064 Uiso 1 1 calc R U . . .
H9B H 0.6940 0.5832 0.7911 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7946(3) 0.3895(4) 0.79041(10) 0.0530(10) Uani 1 1 d . . . . .
H10A H 0.8351 0.4624 0.7875 0.064 Uiso 1 1 calc R U . . .
H10B H 0.7633 0.3696 0.7643 0.064 Uiso 1 1 calc R U . . .
C9A C 0.4329(3) 0.5398(3) 0.61695(10) 0.0432(8) Uani 1 1 d . . . . .
H9D H 0.4708 0.6145 0.6135 0.052 Uiso 1 1 calc R U . . .
H9C H 0.4463 0.5114 0.6442 0.052 Uiso 1 1 calc R U . . .
C2A C 0.3045(3) 0.2193(4) 0.68017(10) 0.0614(12) Uani 1 1 d . . . . .
H2D H 0.2473 0.1993 0.6949 0.074 Uiso 1 1 calc R U . . .
H2C H 0.3567 0.2499 0.6990 0.074 Uiso 1 1 calc R U . . .
C3A C 0.1708(3) 0.3134(4) 0.63866(11) 0.0512(9) Uani 1 1 d . . . . .
H3C H 0.1333 0.2944 0.6615 0.061 Uiso 1 1 calc R U . . .
H3D H 0.1582 0.2486 0.6191 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5013(3) 0.4772(4) 0.88416(13) 0.0568(10) Uani 1 1 d . . . . .
H5B H 0.4997 0.5614 0.8938 0.068 Uiso 1 1 calc R U . . .
H5A H 0.5109 0.4235 0.9072 0.068 Uiso 1 1 calc R U . . .
C11 C 0.8604(3) 0.2865(4) 0.80375(11) 0.0528(10) Uani 1 1 d . . . . .
H11A H 0.8936 0.3079 0.8294 0.063 Uiso 1 1 calc R U . . .
H11B H 0.9114 0.2773 0.7849 0.063 Uiso 1 1 calc R U . . .
C15A C 0.4200(3) -0.0824(4) 0.62411(14) 0.0614(12) Uani 1 1 d . . . . .
H15A H 0.4498 -0.1467 0.6110 0.074 Uiso 1 1 calc R U . . .
C8A C 0.3245(3) 0.5648(3) 0.60892(11) 0.0488(9) Uani 1 1 d . . . . .
H8C H 0.2921 0.5676 0.6338 0.059 Uiso 1 1 calc R U . . .
H8D H 0.3146 0.6435 0.5955 0.059 Uiso 1 1 calc R U . . .
C4A C 0.1348(3) 0.4321(4) 0.62116(13) 0.0601(11) Uani 1 1 d . . . . .
H4C H 0.1514 0.4970 0.6403 0.072 Uiso 1 1 calc R U . . .
H4D H 0.0628 0.4286 0.6172 0.072 Uiso 1 1 calc R U . . .
C17A C 0.3398(3) -0.0067(5) 0.67812(12) 0.0689(15) Uani 1 1 d . . . . .
H17A H 0.3112 -0.0194 0.7022 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3952(2) 0.3246(4) 0.84303(12) 0.0538(10) Uani 1 1 d . . . . .
H3B H 0.4127 0.2619 0.8629 0.065 Uiso 1 1 calc R U . . .
H3A H 0.3266 0.3110 0.8332 0.065 Uiso 1 1 calc R U . . .
C2 C 0.4268(3) 0.2106(4) 0.78373(11) 0.0549(10) Uani 1 1 d . . . . .
H2A H 0.4363 0.2342 0.7564 0.066 Uiso 1 1 calc R U . . .
H2B H 0.3563 0.1957 0.7858 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4036(3) 0.4477(4) 0.86229(15) 0.0666(12) Uani 1 1 d . . . . .
H4B H 0.3520 0.4544 0.8809 0.080 Uiso 1 1 calc R U . . .
H4A H 0.3901 0.5098 0.8419 0.080 Uiso 1 1 calc R U . . .
C8 C 0.5828(3) 0.5539(3) 0.82772(13) 0.0615(11) Uani 1 1 d . . . . .
H8B H 0.6017 0.6342 0.8384 0.074 Uiso 1 1 calc R U . . .
H8A H 0.5162 0.5599 0.8148 0.074 Uiso 1 1 calc R U . . .
C16A C 0.3818(3) -0.1009(5) 0.65959(16) 0.0768(16) Uani 1 1 d . . . . .
H16A H 0.3844 -0.1787 0.6712 0.092 Uiso 1 1 calc R U . . .
C020 C -0.2340(5) 0.1802(5) 0.45834(14) 0.0692(16) Uani 0.8729(17) 1 d . . P A
1
N7 N -0.1734(6) 0.1855(6) 0.4392(2) 0.127(3) Uani 0.8729(17) 1 d . . P A 1
C21 C -0.3098(4) 0.1752(5) 0.48237(18) 0.0725(15) Uani 0.8729(17) 1 d . . P A 1
H21A H -0.3718 0.1856 0.4667 0.109 Uiso 0.8729(17) 1 calc R U P A 1
H21B H -0.3023 0.2397 0.5019 0.109 Uiso 0.8729(17) 1 calc R U P A 1
H21C H -0.3095 0.0968 0.4956 0.109 Uiso 0.8729(17) 1 calc R U P A 1
Cl1A Cl -0.09800(7) 0.28056(9) 0.55189(3) 0.0476(3) Uani 0.8729(17) 1 d D . P A
1
O11 O -0.1214(4) 0.3039(5) 0.59018(13) 0.1085(16) Uani 0.8729(17) 1 d D . P A 1
O12A O -0.1577(3) 0.3584(4) 0.52661(13) 0.0813(7) Uani 0.8729(17) 1 d D . P A 1
O13A O 0.0022(3) 0.3020(4) 0.54884(14) 0.0813(7) Uani 0.8729(17) 1 d D . P A 1
O14A O -0.1160(3) 0.1563(4) 0.54130(13) 0.0813(7) Uani 0.8729(17) 1 d D . P A 1
Cl1B Cl -0.1007(5) 0.2490(6) 0.5203(2) 0.0476(3) Uani 0.1271(17) 1 d D . P A 2
O12B O -0.117(2) 0.359(2) 0.5054(9) 0.0813(7) Uani 0.1271(17) 1 d D . P A 2
O13B O -0.019(2) 0.325(3) 0.5346(10) 0.0813(7) Uani 0.1271(17) 1 d D . P A 2
O14B O -0.1617(19) 0.174(3) 0.5428(9) 0.0813(7) Uani 0.1271(17) 1 d D . P A 2
O15 O -0.0860(19) 0.218(2) 0.4811(6) 0.0813(7) Uani 0.1271(17) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1A N1A 2.089(3) . ?
Co1A N4A 2.188(2) . ?
Co1A N6A 2.196(3) . ?
Co1A N2A 2.209(3) . ?
Co1A N3A 2.259(3) . ?
Co1A N5A 2.278(3) . ?
C19 C18 1.459(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N2A C2A 1.478(5) . ?
N2A C3A 1.494(5) . ?
N2A H2N 1.0000 . ?
Co1 N1 2.096(2) . ?
Co1 N6 2.176(3) . ?
Co1 N4 2.185(3) . ?
Co1 N2 2.221(3) . ?
Co1 N3 2.247(3) . ?
Co1 N5 2.287(2) . ?
C19A C18A 1.455(5) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
N5A C13A 1.470(4) . ?
N5A C12A 1.482(4) . ?
N5A H5N 1.0000 . ?
Cl2 O21 1.362(4) . ?
Cl2 O23 1.372(3) . ?
Cl2 O22 1.384(3) . ?
Cl2 O24 1.436(3) . ?
N5 C13 1.473(4) . ?
N5 C12 1.483(4) . ?
N5 H5 1.0000 . ?
Cl3 O32 1.400(3) . ?
Cl3 O34 1.408(3) . ?
Cl3 O31 1.425(3) . ?
Cl3 O33 1.427(2) . ?
N2 C3 1.478(5) . ?
N2 C2 1.483(5) . ?
N2 H2 1.0000 . ?
Cl4 O41 1.376(4) . ?
Cl4 O42 1.402(4) . ?
Cl4 O43 1.412(3) . ?
Cl4 O44 1.421(3) . ?
N6 C18 1.130(4) . ?
N4A C10A 1.474(4) . ?
N4A C7A 1.488(4) . ?
N4A C9A 1.488(4) . ?
N6A C18A 1.132(4) . ?
N1A C14A 1.336(5) . ?
N1A C1A 1.341(4) . ?
N4 C9 1.481(4) . ?
N4 C10 1.486(5) . ?
N4 C7 1.492(4) . ?
N3A C5A 1.474(4) . ?
N3A C6A 1.475(4) . ?
N3A C8A 1.480(4) . ?
N3 C5 1.470(5) . ?
N3 C6 1.482(4) . ?
N3 C8 1.490(5) . ?
C17 C16 1.374(6) . ?
C17 C1 1.399(5) . ?
C17 H17 0.9500 . ?
C6A C7A 1.535(4) . ?
C6A H6D 0.9900 . ?
C6A H6C 0.9900 . ?
C14 N1 1.337(4) . ?
C14 C15 1.378(4) . ?
C14 C13 1.502(4) . ?
C1 N1 1.334(4) . ?
C1 C2 1.492(5) . ?
C1A C17A 1.397(6) . ?
C1A C2A 1.487(6) . ?
C16 C15 1.371(5) . ?
C16 H16 0.9500 . ?
C7 C6 1.533(5) . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 . ?
C7A H7C 0.9900 . ?
C7A H7D 0.9900 . ?
C15 H15 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13A C14A 1.501(5) . ?
C13A H13D 0.9900 . ?
C13A H13C 0.9900 . ?
C12 C11 1.512(5) . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C12A C11A 1.512(5) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C14A C15A 1.388(5) . ?
C5A C4A 1.520(6) . ?
C5A H5C 0.9900 . ?
C5A H5D 0.9900 . ?
C10A C11A 1.506(5) . ?
C10A H10D 0.9900 . ?
C10A H10C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A H11C 0.9900 . ?
C9 C8 1.511(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.506(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9A C8A 1.521(5) . ?
C9A H9D 0.9900 . ?
C9A H9C 0.9900 . ?
C2A H2D 0.9900 . ?
C2A H2C 0.9900 . ?
C3A C4A 1.513(6) . ?
C3A H3C 0.9900 . ?
C3A H3D 0.9900 . ?
C5 C4 1.526(6) . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C15A C16A 1.374(7) . ?
C15A H15A 0.9500 . ?
C8A H8C 0.9900 . ?
C8A H8D 0.9900 . ?
C4A H4C 0.9900 . ?
C4A H4D 0.9900 . ?
C17A C16A 1.370(7) . ?
C17A H17A 0.9500 . ?
C3 C4 1.516(6) . ?
C3 H3B 0.9900 . ?
C3 H3A 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C16A H16A 0.9500 . ?
C020 N7 1.097(9) . ?
C020 C21 1.375(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Cl1A O11 1.398(4) . ?
Cl1A O13A 1.408(4) . ?
Cl1A O12A 1.437(4) . ?
Cl1A O14A 1.440(4) . ?
Cl1B O12B 1.333(19) . ?
Cl1B O15 1.415(19) . ?
Cl1B O14B 1.44(2) . ?
Cl1B O13B 1.46(2) . ?
O12B O13B 1.67(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
N1A Co1A N4A 137.55(10) . . ?
N1A Co1A N6A 86.24(10) . . ?
N4A Co1A N6A 126.22(9) . . ?
N1A Co1A N2A 77.02(12) . . ?
N4A Co1A N2A 115.71(10) . . ?
N6A Co1A N2A 101.08(10) . . ?
N1A Co1A N3A 152.26(10) . . ?
N4A Co1A N3A 67.26(10) . . ?
N6A Co1A N3A 83.48(9) . . ?
N2A Co1A N3A 79.78(11) . . ?
N1A Co1A N5A 74.64(10) . . ?
N4A Co1A N5A 82.67(9) . . ?
N6A Co1A N5A 82.67(9) . . ?
N2A Co1A N5A 151.10(11) . . ?
N3A Co1A N5A 129.04(9) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2A N2A C3A 112.6(3) . . ?
C2A N2A Co1A 109.4(2) . . ?
C3A N2A Co1A 110.06(19) . . ?
C2A N2A H2N 108.2 . . ?
C3A N2A H2N 108.2 . . ?
Co1A N2A H2N 108.2 . . ?
N1 Co1 N6 86.53(9) . . ?
N1 Co1 N4 136.66(10) . . ?
N6 Co1 N4 126.85(10) . . ?
N1 Co1 N2 76.69(11) . . ?
N6 Co1 N2 100.80(10) . . ?
N4 Co1 N2 115.93(11) . . ?
N1 Co1 N3 152.61(10) . . ?
N6 Co1 N3 83.24(10) . . ?
N4 Co1 N3 67.74(11) . . ?
N2 Co1 N3 80.37(11) . . ?
N1 Co1 N5 74.45(9) . . ?
N6 Co1 N5 81.82(9) . . ?
N4 Co1 N5 83.22(10) . . ?
N2 Co1 N5 150.81(11) . . ?
N3 Co1 N5 128.60(9) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C13A N5A C12A 110.2(3) . . ?
C13A N5A Co1A 107.25(19) . . ?
C12A N5A Co1A 113.6(2) . . ?
C13A N5A H5N 108.6 . . ?
C12A N5A H5N 108.6 . . ?
Co1A N5A H5N 108.6 . . ?
O21 Cl2 O23 110.7(4) . . ?
O21 Cl2 O22 111.9(3) . . ?
O23 Cl2 O22 110.1(3) . . ?
O21 Cl2 O24 105.8(3) . . ?
O23 Cl2 O24 107.3(3) . . ?
O22 Cl2 O24 110.9(2) . . ?
C13 N5 C12 109.9(3) . . ?
C13 N5 Co1 107.26(17) . . ?
C12 N5 Co1 113.5(2) . . ?
C13 N5 H5 108.7 . . ?
C12 N5 H5 108.7 . . ?
Co1 N5 H5 108.7 . . ?
O32 Cl3 O34 109.9(3) . . ?
O32 Cl3 O31 109.7(2) . . ?
O34 Cl3 O31 108.3(2) . . ?
O32 Cl3 O33 109.1(2) . . ?
O34 Cl3 O33 109.32(18) . . ?
O31 Cl3 O33 110.53(18) . . ?
C3 N2 C2 112.2(3) . . ?
C3 N2 Co1 109.9(2) . . ?
C2 N2 Co1 109.8(2) . . ?
C3 N2 H2 108.3 . . ?
C2 N2 H2 108.3 . . ?
Co1 N2 H2 108.3 . . ?
O41 Cl4 O42 113.6(4) . . ?
O41 Cl4 O43 105.8(3) . . ?
O42 Cl4 O43 105.1(3) . . ?
O41 Cl4 O44 111.3(3) . . ?
O42 Cl4 O44 109.6(2) . . ?
O43 Cl4 O44 111.3(2) . . ?
C18 N6 Co1 174.5(3) . . ?
C10A N4A C7A 111.1(2) . . ?
C10A N4A C9A 107.3(3) . . ?
C7A N4A C9A 107.0(3) . . ?
C10A N4A Co1A 122.0(2) . . ?
C7A N4A Co1A 105.08(18) . . ?
C9A N4A Co1A 103.33(18) . . ?
C18A N6A Co1A 173.2(3) . . ?
C14A N1A C1A 120.3(3) . . ?
C14A N1A Co1A 120.4(2) . . ?
C1A N1A Co1A 119.2(3) . . ?
C9 N4 C10 108.6(3) . . ?
C9 N4 C7 106.7(3) . . ?
C10 N4 C7 110.9(3) . . ?
C9 N4 Co1 102.9(2) . . ?
C10 N4 Co1 121.5(2) . . ?
C7 N4 Co1 105.22(18) . . ?
C5A N3A C6A 111.3(3) . . ?
C5A N3A C8A 111.3(3) . . ?
C6A N3A C8A 106.4(3) . . ?
C5A N3A Co1A 119.2(2) . . ?
C6A N3A Co1A 99.31(18) . . ?
C8A N3A Co1A 108.1(2) . . ?
C5 N3 C6 111.6(3) . . ?
C5 N3 C8 112.1(3) . . ?
C6 N3 C8 106.0(3) . . ?
C5 N3 Co1 119.0(2) . . ?
C6 N3 Co1 99.73(18) . . ?
C8 N3 Co1 107.1(2) . . ?
N6A C18A C19A 179.5(4) . . ?
N6 C18 C19 179.4(4) . . ?
C16 C17 C1 119.5(3) . . ?
C16 C17 H17 120.3 . . ?
C1 C17 H17 120.3 . . ?
N3A C6A C7A 107.5(2) . . ?
N3A C6A H6D 110.2 . . ?
C7A C6A H6D 110.2 . . ?
N3A C6A H6C 110.2 . . ?
C7A C6A H6C 110.2 . . ?
H6D C6A H6C 108.5 . . ?
N1 C14 C15 122.2(3) . . ?
N1 C14 C13 115.0(3) . . ?
C15 C14 C13 122.7(3) . . ?
N1 C1 C17 120.3(3) . . ?
N1 C1 C2 115.8(3) . . ?
C17 C1 C2 123.9(3) . . ?
N1A C1A C17A 120.2(4) . . ?
N1A C1A C2A 115.3(3) . . ?
C17A C1A C2A 124.5(4) . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N4 C7 C6 108.8(3) . . ?
N4 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
N4 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
H7B C7 H7A 108.3 . . ?
N4A C7A C6A 108.4(2) . . ?
N4A C7A H7C 110.0 . . ?
C6A C7A H7C 110.0 . . ?
N4A C7A H7D 110.0 . . ?
C6A C7A H7D 110.0 . . ?
H7C C7A H7D 108.4 . . ?
C16 C15 C14 118.6(4) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
N5 C13 C14 110.0(3) . . ?
N5 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N5 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N5A C13A C14A 110.5(3) . . ?
N5A C13A H13D 109.6 . . ?
C14A C13A H13D 109.6 . . ?
N5A C13A H13C 109.6 . . ?
C14A C13A H13C 109.6 . . ?
H13D C13A H13C 108.1 . . ?
C1 N1 C14 119.9(3) . . ?
C1 N1 Co1 119.7(2) . . ?
C14 N1 Co1 120.41(19) . . ?
N5 C12 C11 112.5(3) . . ?
N5 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
N5 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
H12B C12 H12A 107.8 . . ?
N3 C6 C7 107.2(3) . . ?
N3 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
N3 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
N5A C12A C11A 112.0(3) . . ?
N5A C12A H12C 109.2 . . ?
C11A C12A H12C 109.2 . . ?
N5A C12A H12D 109.2 . . ?
C11A C12A H12D 109.2 . . ?
H12C C12A H12D 107.9 . . ?
N1A C14A C15A 121.6(4) . . ?
N1A C14A C13A 114.9(3) . . ?
C15A C14A C13A 123.5(4) . . ?
N3A C5A C4A 113.7(3) . . ?
N3A C5A H5C 108.8 . . ?
C4A C5A H5C 108.8 . . ?
N3A C5A H5D 108.8 . . ?
C4A C5A H5D 108.8 . . ?
H5C C5A H5D 107.7 . . ?
N4A C10A C11A 114.9(3) . . ?
N4A C10A H10D 108.6 . . ?
C11A C10A H10D 108.6 . . ?
N4A C10A H10C 108.6 . . ?
C11A C10A H10C 108.6 . . ?
H10D C10A H10C 107.5 . . ?
C10A C11A C12A 115.0(3) . . ?
C10A C11A H11D 108.5 . . ?
C12A C11A H11D 108.5 . . ?
C10A C11A H11C 108.5 . . ?
C12A C11A H11C 108.5 . . ?
H11D C11A H11C 107.5 . . ?
N4 C9 C8 108.3(3) . . ?
N4 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
N4 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N4 C10 C11 114.8(3) . . ?
N4 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N4 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N4A C9A C8A 108.3(3) . . ?
N4A C9A H9D 110.0 . . ?
C8A C9A H9D 110.0 . . ?
N4A C9A H9C 110.0 . . ?
C8A C9A H9C 110.0 . . ?
H9D C9A H9C 108.4 . . ?
N2A C2A C1A 112.1(3) . . ?
N2A C2A H2D 109.2 . . ?
C1A C2A H2D 109.2 . . ?
N2A C2A H2C 109.2 . . ?
C1A C2A H2C 109.2 . . ?
H2D C2A H2C 107.9 . . ?
N2A C3A C4A 113.0(3) . . ?
N2A C3A H3C 109.0 . . ?
C4A C3A H3C 109.0 . . ?
N2A C3A H3D 109.0 . . ?
C4A C3A H3D 109.0 . . ?
H3C C3A H3D 107.8 . . ?
N3 C5 C4 113.1(3) . . ?
N3 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
N3 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
H5B C5 H5A 107.8 . . ?
C10 C11 C12 115.1(3) . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C16A C15A C14A 118.5(5) . . ?
C16A C15A H15A 120.7 . . ?
C14A C15A H15A 120.7 . . ?
N3A C8A C9A 107.8(3) . . ?
N3A C8A H8C 110.2 . . ?
C9A C8A H8C 110.1 . . ?
N3A C8A H8D 110.1 . . ?
C9A C8A H8D 110.1 . . ?
H8C C8A H8D 108.5 . . ?
C3A C4A C5A 115.7(3) . . ?
C3A C4A H4C 108.4 . . ?
C5A C4A H4C 108.4 . . ?
C3A C4A H4D 108.4 . . ?
C5A C4A H4D 108.4 . . ?
H4C C4A H4D 107.4 . . ?
C16A C17A C1A 119.4(4) . . ?
C16A C17A H17A 120.3 . . ?
C1A C17A H17A 120.3 . . ?
N2 C3 C4 113.1(3) . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
H3B C3 H3A 107.8 . . ?
N2 C2 C1 112.2(3) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C4 C5 116.3(3) . . ?
C3 C4 H4B 108.2 . . ?
C5 C4 H4B 108.2 . . ?
C3 C4 H4A 108.2 . . ?
C5 C4 H4A 108.2 . . ?
H4B C4 H4A 107.4 . . ?
N3 C8 C9 108.3(3) . . ?
N3 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
N3 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
H8B C8 H8A 108.4 . . ?
C17A C16A C15A 119.8(4) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
N7 C020 C21 179.2(7) . . ?
C020 C21 H21A 109.5 . . ?
C020 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C020 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O11 Cl1A O13A 109.3(3) . . ?
O11 Cl1A O12A 107.2(3) . . ?
O13A Cl1A O12A 111.8(3) . . ?
O11 Cl1A O14A 111.5(3) . . ?
O13A Cl1A O14A 107.1(3) . . ?
O12A Cl1A O14A 109.9(2) . . ?
O12B Cl1B O15 83.8(18) . . ?
O12B Cl1B O14B 129.9(19) . . ?
O15 Cl1B O14B 119.6(18) . . ?
O12B Cl1B O13B 73.2(17) . . ?
O15 Cl1B O13B 107.5(18) . . ?
O14B Cl1B O13B 127.9(19) . . ?
Cl1B O12B O13B 56.9(11) . . ?
Cl1B O13B O12B 49.9(9) . . ?

_refine_diff_density_max         0.813
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.066

