# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1955033'
loop_
_audit_author_name
_audit_author_address
'Guozan Yuan'
;Anhui University of Technology,
China
;
_audit_update_record             
;
2019-09-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H40 Cl2 Co2 N10 O16'
_chemical_formula_weight         1189.65

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.718(3)
_cell_length_b                   13.417(2)
_cell_length_c                   22.998(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.935(2)
_cell_angle_gamma                90
_cell_volume                     5046.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3073
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.16

_exptl_crystal_description       Block
_exptl_crystal_colour            Kermesinus
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.845
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15504
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5779
_reflns_number_gt                3687
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1569P)²] 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         5779
_refine_ls_number_parameters     339
_refine_ls_number_restraints     394
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2523
_refine_ls_wR_factor_gt          0.2251
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.007
_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
Co1 Co 0.63319(3) 0.70178(4) 0.74604(2) 0.0430(2) Uani 1 1 d . U . . .
Cl1 Cl 0.40757(13) 0.78357(12) 0.48939(7) 0.0906(5) Uani 1 1 d . U . . .
O1 O 0.8698(2) 0.7639(4) 0.75735(18) 0.0809(12) Uani 1 1 d . U . . .
N1 N 0.6078(2) 0.6103(3) 0.67885(16) 0.0522(9) Uani 1 1 d . U . . .
C1 C 0.5389(3) 0.5621(4) 0.6578(2) 0.0663(13) Uani 1 1 d . U . . .
H1A H 0.495429 0.569476 0.677053 0.080 Uiso 1 1 calc R U . . .
O2 O 0.5353(2) 0.7076(3) 0.77347(16) 0.0666(9) Uani 1 1 d . U . . .
N2 N 0.7387(2) 0.7035(2) 0.72646(16) 0.0468(8) Uani 1 1 d . U . . .
C2 C 0.5289(5) 0.5006(4) 0.6078(3) 0.0921(19) Uani 1 1 d . U . . .
H2B H 0.479556 0.467870 0.594348 0.110 Uiso 1 1 calc R U . . .
O3 O 0.4547(4) 0.7210(4) 0.5283(2) 0.134(2) Uani 1 1 d . U . . .
N3 N 0.6785(2) 0.7928(2) 0.81027(16) 0.0472(8) Uani 1 1 d . U . . .
C3 C 0.5910(5) 0.4887(4) 0.5791(3) 0.0863(17) Uani 1 1 d . U . . .
H3B H 0.584247 0.448898 0.545367 0.104 Uiso 1 1 calc R U . . .
O4 O 0.3866(3) 0.8702(4) 0.5161(3) 0.131(2) Uani 1 1 d . U . . .
N4 N 0.6038(2) 0.8224(3) 0.69956(17) 0.0517(9) Uani 1 1 d . U . . .
C4 C 0.6653(4) 0.5365(4) 0.6004(2) 0.0722(14) Uani 1 1 d . U . . .
O5 O 0.3283(6) 0.7272(6) 0.4788(5) 0.194(3) Uani 1 1 d . U . . .
N5 N 0.6665(2) 0.6002(2) 0.80664(15) 0.0439(7) Uani 1 1 d . U . . .
C5 C 0.6721(3) 0.5981(3) 0.65156(18) 0.0535(10) Uani 1 1 d . U . . .
O6B O 0.3965(9) 0.7759(8) 0.4305(4) 0.128(4) Uani 0.5 1 d . U P . .
C6 C 0.7455(3) 0.6490(3) 0.67648(19) 0.0544(10) Uani 1 1 d . U . . .
C7 C 0.8129(4) 0.6421(4) 0.6490(3) 0.0743(14) Uani 1 1 d . U . . .
H7A H 0.861420 0.675663 0.664232 0.089 Uiso 1 1 calc R U . . .
C8 C 0.8046(5) 0.5822(6) 0.5974(3) 0.0955(19) Uani 1 1 d . U . . .
H8A H 0.847964 0.579148 0.577801 0.115 Uiso 1 1 calc R U . . .
C9 C 0.7350(6) 0.5285(5) 0.5749(3) 0.0936(18) Uani 1 1 d . U . . .
H9A H 0.733745 0.486449 0.542603 0.112 Uiso 1 1 calc R U . . .
C10 C 0.7978(3) 0.7541(4) 0.7618(2) 0.0535(10) Uani 1 1 d . U . . .
C11 C 0.7670(3) 0.8086(4) 0.8105(2) 0.0604(12) Uani 1 1 d . U . . .
H11A H 0.798863 0.787229 0.848588 0.072 Uiso 1 1 calc R U . . .
H11B H 0.776540 0.879363 0.806629 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6318(3) 0.8880(3) 0.7984(2) 0.0624(12) Uani 1 1 d . U . . .
H12A H 0.582434 0.884272 0.814231 0.075 Uiso 1 1 calc R U . . .
H12B H 0.664699 0.942933 0.817593 0.075 Uiso 1 1 calc R U . . .
C13 C 0.6102(3) 0.9050(3) 0.7332(2) 0.0589(12) Uani 1 1 d . U . . .
C14 C 0.5939(4) 0.9991(4) 0.7087(3) 0.0741(15) Uani 1 1 d . U . . .
H14A H 0.598646 1.055707 0.732474 0.089 Uiso 1 1 calc R U . . .
C15 C 0.5703(4) 1.0054(4) 0.6474(3) 0.0820(18) Uani 1 1 d . U . . .
H15A H 0.558555 1.067170 0.629364 0.098 Uiso 1 1 calc R U . . .
C16 C 0.5643(3) 0.9219(4) 0.6136(3) 0.0755(15) Uani 1 1 d . U . . .
H16A H 0.548389 0.926512 0.572506 0.091 Uiso 1 1 calc R U . . .
C17 C 0.5817(3) 0.8308(4) 0.6401(2) 0.0615(12) Uani 1 1 d . U . . .
H17A H 0.578063 0.773906 0.616620 0.074 Uiso 1 1 calc R U . . .
C18 C 0.6674(3) 0.7461(3) 0.86683(19) 0.0550(11) Uani 1 1 d . U . . .
H18A H 0.611841 0.756198 0.872105 0.066 Uiso 1 1 calc R U . . .
H18B H 0.704627 0.775639 0.900347 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6848(3) 0.6367(3) 0.86296(19) 0.0507(10) Uani 1 1 d . U . . .
C20 C 0.7133(4) 0.5768(4) 0.9113(2) 0.0690(14) Uani 1 1 d . U . . .
H20A H 0.726189 0.604321 0.949191 0.083 Uiso 1 1 calc R U . . .
C21 C 0.7227(4) 0.4771(4) 0.9035(2) 0.0765(16) Uani 1 1 d . U . . .
H21A H 0.743255 0.435994 0.935724 0.092 Uiso 1 1 calc R U . . .
C22 C 0.7010(4) 0.4383(4) 0.8465(2) 0.0683(14) Uani 1 1 d . U . . .
H22A H 0.704886 0.370219 0.840099 0.082 Uiso 1 1 calc R U . . .
C23 C 0.6737(3) 0.5013(3) 0.7998(2) 0.0547(11) Uani 1 1 d . U . . .
H23A H 0.659559 0.474550 0.761715 0.066 Uiso 1 1 calc R U . . .
O7 O 1.0183(15) 0.8189(18) 0.8162(12) 0.437(13) Uiso 1 1 d D U . . .
C24 C 1.000000 0.851(7) 0.750000 0.68(5) Uiso 1 2 d DS U P . .
O6A O 0.4822(11) 0.8179(12) 0.4710(8) 0.168(5) Uiso 0.5 1 d . U P . .
O6 O 0.5960(13) 0.6920(14) 0.4481(10) 0.367(10) Uiso 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
Co1 O2 1.873(4) . ?
Co1 N2 1.909(4) . ?
Co1 N4 1.946(4) . ?
Co1 N3 1.946(3) . ?
Co1 N5 1.946(3) . ?
Co1 N1 1.950(4) . ?
Cl1 O6B 1.332(9) . ?
Cl1 O3 1.354(5) . ?
Cl1 O4 1.393(5) . ?
Cl1 O5 1.502(8) . ?
Cl1 O6A 1.473(17) . ?
O1 C10 1.235(5) . ?
N1 C1 1.322(6) . ?
N1 C5 1.363(6) . ?
C1 C2 1.397(8) . ?
C1 H1A 0.9300 . ?
O2 O2 1.425(7) 2_656 ?
N2 C10 1.329(6) . ?
N2 C6 1.386(6) . ?
C2 C3 1.350(9) . ?
C2 H2B 0.9300 . ?
N3 C11 1.494(6) . ?
N3 C12 1.492(5) . ?
N3 C18 1.490(6) . ?
C3 C4 1.393(9) . ?
C3 H3B 0.9300 . ?
N4 C17 1.345(6) . ?
N4 C13 1.343(6) . ?
C4 C9 1.413(9) . ?
C4 C5 1.422(6) . ?
N5 C23 1.345(5) . ?
N5 C19 1.359(5) . ?
C5 C6 1.419(7) . ?
O6B O6A 1.64(2) . ?
C6 C7 1.404(7) . ?
C7 C8 1.417(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.376(10) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.513(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.485(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.386(7) . ?
C14 C15 1.386(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.354(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.370(7) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.502(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.374(6) . ?
C20 C21 1.364(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.388(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.369(7) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
O7 C24 1.548(19) . ?

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
O2 Co1 N2 173.33(15) . . ?
O2 Co1 N4 90.66(16) . . ?
N2 Co1 N4 90.05(16) . . ?
O2 Co1 N3 87.03(16) . . ?
N2 Co1 N3 86.43(16) . . ?
N4 Co1 N3 84.79(14) . . ?
O2 Co1 N5 85.89(15) . . ?
N2 Co1 N5 92.07(14) . . ?
N4 Co1 N5 167.98(15) . . ?
N3 Co1 N5 83.53(15) . . ?
O2 Co1 N1 103.33(16) . . ?
N2 Co1 N1 83.19(16) . . ?
N4 Co1 N1 95.70(15) . . ?
N3 Co1 N1 169.61(17) . . ?
N5 Co1 N1 96.30(15) . . ?
O6B Cl1 O3 124.3(5) . . ?
O6B Cl1 O4 121.2(5) . . ?
O3 Cl1 O4 113.0(4) . . ?
O6B Cl1 O5 82.2(8) . . ?
O3 Cl1 O5 99.7(5) . . ?
O4 Cl1 O5 101.4(5) . . ?
O6B Cl1 O6A 71.3(9) . . ?
O3 Cl1 O6A 88.4(7) . . ?
O4 Cl1 O6A 99.8(7) . . ?
O5 Cl1 O6A 152.1(8) . . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Co1 128.9(4) . . ?
C5 N1 Co1 112.2(3) . . ?
N1 C1 C2 122.4(6) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
O2 O2 Co1 112.9(4) 2_656 . ?
C10 N2 C6 126.8(4) . . ?
C10 N2 Co1 117.9(3) . . ?
C6 N2 Co1 115.3(3) . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2B 120.0 . . ?
C1 C2 H2B 120.0 . . ?
C11 N3 C12 111.1(4) . . ?
C11 N3 C18 111.1(4) . . ?
C12 N3 C18 111.4(4) . . ?
C11 N3 Co1 108.7(3) . . ?
C12 N3 Co1 106.9(3) . . ?
C18 N3 Co1 107.4(2) . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3B 120.2 . . ?
C4 C3 H3B 120.2 . . ?
C17 N4 C13 119.3(4) . . ?
C17 N4 Co1 127.8(3) . . ?
C13 N4 Co1 112.9(3) . . ?
C3 C4 C9 124.8(6) . . ?
C3 C4 C5 118.1(6) . . ?
C9 C4 C5 117.1(6) . . ?
C23 N5 C19 117.4(4) . . ?
C23 N5 Co1 128.8(3) . . ?
C19 N5 Co1 113.9(3) . . ?
N1 C5 C4 121.0(5) . . ?
N1 C5 C6 117.1(4) . . ?
C4 C5 C6 121.9(5) . . ?
Cl1 O6B O6A 58.3(7) . . ?
N2 C6 C7 128.2(5) . . ?
N2 C6 C5 112.1(4) . . ?
C7 C6 C5 119.6(5) . . ?
C6 C7 C8 117.8(6) . . ?
C6 C7 H7A 121.1 . . ?
C8 C7 H7A 121.1 . . ?
C9 C8 C7 122.7(6) . . ?
C9 C8 H8A 118.6 . . ?
C7 C8 H8A 118.6 . . ?
C8 C9 C4 120.7(6) . . ?
C8 C9 H9A 119.6 . . ?
C4 C9 H9A 119.6 . . ?
O1 C10 N2 128.1(5) . . ?
O1 C10 C11 119.8(4) . . ?
N2 C10 C11 112.1(4) . . ?
N3 C11 C10 114.7(4) . . ?
N3 C11 H11A 108.6 . . ?
C10 C11 H11A 108.6 . . ?
N3 C11 H11B 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 N3 109.0(4) . . ?
C13 C12 H12A 109.9 . . ?
N3 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
N3 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N4 C13 C14 122.1(5) . . ?
N4 C13 C12 115.4(4) . . ?
C14 C13 C12 122.4(5) . . ?
C13 C14 C15 117.4(5) . . ?
C13 C14 H14A 121.3 . . ?
C15 C14 H14A 121.3 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
N4 C17 C16 121.0(5) . . ?
N4 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
N3 C18 C19 107.4(3) . . ?
N3 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
N3 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
N5 C19 C20 122.1(4) . . ?
N5 C19 C18 113.6(4) . . ?
C20 C19 C18 124.2(4) . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 118.5(5) . . ?
C20 C21 H21A 120.8 . . ?
C22 C21 H21A 120.8 . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
N5 C23 C22 122.7(4) . . ?
N5 C23 H23A 118.7 . . ?
C22 C23 H23A 118.7 . . ?
O7 C24 O7 148(7) . 2_756 ?
Cl1 O6A O6B 50.4(7) . . ?

_refine_diff_density_max         0.896
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1955035'
loop_
_audit_author_name
_audit_author_address
'Guozan Yuan'
;Anhui University of Technology,
China
;
_audit_update_record             
;
2019-09-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H40 Cl2 Fe2 N10 O12'
_chemical_formula_weight         1107.48

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.885(8)
_cell_length_b                   13.472(6)
_cell_length_c                   23.262(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.741(12)
_cell_angle_gamma                90
_cell_volume                     4891(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    168
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      17.21

_exptl_crystal_description       Block
_exptl_crystal_colour            Atrovirens
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.775
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12602
_diffrn_reflns_av_unetI/netI     0.1643
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.284
_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             4302
_reflns_number_gt                1739
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1400P)²] 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         4302
_refine_ls_number_parameters     323
_refine_ls_number_restraints     338
_refine_ls_R_factor_all          0.2025
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2960
_refine_ls_wR_factor_gt          0.2210
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.000
_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 0.39069(8) 0.30101(9) 0.26176(6) 0.0484(5) Uani 1 1 d . U . . .
O1 O 0.500000 0.3070(6) 0.250000 0.0500(19) Uani 1 2 d S TU P . .
N1 N 0.3969(5) 0.3963(5) 0.3335(3) 0.0557(18) Uani 1 1 d . U . . .
C1 C 0.4629(7) 0.4527(7) 0.3579(5) 0.072(3) Uani 1 1 d . U . . .
H1B H 0.511956 0.451357 0.341489 0.086 Uiso 1 1 calc R U . . .
Cl02 Cl 0.4286(2) 0.7881(2) 0.48973(14) 0.0932(11) Uani 1 1 d . U . . .
O2 O 0.1291(4) 0.2340(5) 0.2483(3) 0.080(2) Uani 1 1 d . U . . .
N2 N 0.2674(4) 0.2942(5) 0.2809(3) 0.0499(16) Uani 1 1 d . U . . .
C2 C 0.4631(8) 0.5148(8) 0.4074(5) 0.081(3) Uani 1 1 d . U . . .
H2A H 0.511327 0.552085 0.422806 0.098 Uiso 1 1 calc R U . . .
O3 O 0.3817(11) 0.7568(9) 0.4414(7) 0.277(9) Uani 1 1 d . U . . .
N3 N 0.3284(5) 0.2023(5) 0.1916(3) 0.0483(16) Uani 1 1 d . U . . .
C3 C 0.3928(8) 0.5187(8) 0.4316(5) 0.076(3) Uani 1 1 d . U . . .
H3A H 0.392191 0.558203 0.464290 0.091 Uiso 1 1 calc R U . . .
O4 O 0.3980(7) 0.8750(7) 0.5144(5) 0.159(4) Uani 1 1 d . U . . .
N4 N 0.4065(4) 0.1552(5) 0.3032(3) 0.0508(18) Uani 1 1 d . U . . .
C4 C 0.3195(7) 0.4623(7) 0.4071(4) 0.066(2) Uani 1 1 d . U . . .
O5 O 0.5050(11) 0.8259(15) 0.4746(9) 0.281(8) Uani 1 1 d . U . . .
N5 N 0.3421(4) 0.3985(5) 0.1904(3) 0.0500(17) Uani 1 1 d . U . . .
C5 C 0.3253(7) 0.4027(7) 0.3581(4) 0.057(2) Uani 1 1 d . U . . .
O6 O 0.4625(7) 0.7143(6) 0.5303(4) 0.137(4) Uani 1 1 d . U . . .
C6 C 0.2527(6) 0.3455(7) 0.3303(4) 0.055(2) Uani 1 1 d . U . . .
O7 O 0.000000 0.112(3) 0.250000 0.344(16) Uiso 1 2 d S . P . .
C7 C 0.1790(7) 0.3459(8) 0.3552(5) 0.070(3) Uani 1 1 d . U . . .
H7A H 0.131745 0.308066 0.338517 0.084 Uiso 1 1 calc R U . . .
C8 C 0.1761(8) 0.4029(8) 0.4052(5) 0.079(3) Uani 1 1 d . U . . .
H8A H 0.127331 0.400448 0.421940 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2430(8) 0.4621(9) 0.4299(5) 0.083(3) Uani 1 1 d . U . . .
H9A H 0.238254 0.502187 0.461721 0.099 Uiso 1 1 calc R U . . .
C10 C 0.2057(6) 0.2430(6) 0.2455(4) 0.053(2) Uani 1 1 d . U . . .
C11 C 0.2367(6) 0.1917(7) 0.1941(4) 0.059(2) Uani 1 1 d . U . . .
H11A H 0.223802 0.121492 0.195554 0.071 Uiso 1 1 calc R U . . .
H11B H 0.203553 0.217671 0.157974 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3728(6) 0.1054(6) 0.2010(4) 0.059(2) Uani 1 1 d . U . . .
H12A H 0.425515 0.108306 0.185756 0.070 Uiso 1 1 calc R U . . .
H12B H 0.336759 0.054333 0.179688 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3931(5) 0.0783(6) 0.2652(4) 0.051(2) Uani 1 1 d . U . . .
C14 C 0.4024(6) -0.0179(7) 0.2855(5) 0.064(3) Uani 1 1 d . U . . .
H14A H 0.393257 -0.070324 0.259069 0.077 Uiso 1 1 calc R U . . .
C15 C 0.4250(7) -0.0373(8) 0.3444(5) 0.077(3) Uani 1 1 d . U . . .
H15A H 0.432635 -0.102286 0.357946 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4363(7) 0.0416(8) 0.3832(5) 0.075(3) Uani 1 1 d . U . . .
H16A H 0.449823 0.030785 0.423306 0.090 Uiso 1 1 calc R U . . .
C17 C 0.4269(6) 0.1368(7) 0.3608(4) 0.063(3) Uani 1 1 d . U . . .
H17A H 0.434989 0.190090 0.386689 0.075 Uiso 1 1 calc R U . . .
C18 C 0.3393(6) 0.2479(7) 0.1353(4) 0.054(2) Uani 1 1 d . U . . .
H18A H 0.300793 0.216721 0.103028 0.065 Uiso 1 1 calc R U . . .
H18B H 0.397614 0.238520 0.129351 0.065 Uiso 1 1 calc R U . . .
C19 C 0.3196(6) 0.3561(7) 0.1375(4) 0.052(2) Uani 1 1 d . U . . .
C20 C 0.2874(7) 0.4109(7) 0.0878(4) 0.069(3) Uani 1 1 d . U . . .
H20A H 0.274158 0.379824 0.051533 0.082 Uiso 1 1 calc R U . . .
C21 C 0.2751(8) 0.5121(8) 0.0923(5) 0.083(3) Uani 1 1 d . U . . .
H21A H 0.251817 0.549476 0.059568 0.099 Uiso 1 1 calc R U . . .
C22 C 0.2979(7) 0.5562(7) 0.1464(5) 0.071(3) Uani 1 1 d . U . . .
H22A H 0.292438 0.624394 0.150691 0.086 Uiso 1 1 calc R U . . .
C23 C 0.3289(6) 0.4975(7) 0.1935(4) 0.060(2) Uani 1 1 d . U . . .
H23A H 0.341647 0.527507 0.230133 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8093(16) . ?
Fe1 N2 2.090(7) . ?
Fe1 N1 2.094(8) . ?
Fe1 N5 2.144(7) . ?
Fe1 N4 2.182(7) . ?
Fe1 N3 2.193(7) . ?
N1 C1 1.333(11) . ?
N1 C5 1.366(11) . ?
C1 C2 1.423(14) . ?
C1 H1B 0.9300 . ?
Cl02 O3 1.297(10) . ?
Cl02 O6 1.407(8) . ?
Cl02 O5 1.418(15) . ?
Cl02 O4 1.429(10) . ?
O2 C10 1.237(10) . ?
N2 C10 1.348(11) . ?
N2 C6 1.396(11) . ?
C2 C3 1.342(15) . ?
C2 H2A 0.9300 . ?
N3 C11 1.476(11) . ?
N3 C12 1.480(10) . ?
N3 C18 1.487(11) . ?
C3 C4 1.419(14) . ?
C3 H3A 0.9300 . ?
N4 C17 1.342(11) . ?
N4 C13 1.352(10) . ?
C4 C5 1.411(13) . ?
C4 C9 1.414(15) . ?
N5 C19 1.345(10) . ?
N5 C23 1.354(11) . ?
C5 C6 1.437(13) . ?
C6 C7 1.400(12) . ?
C7 C8 1.402(14) . ?
C7 H7A 0.9300 . ?
C8 C9 1.368(15) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.538(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.513(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.378(11) . ?
C14 C15 1.375(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.384(14) . ?
C15 H15A 0.9300 . ?
C16 C17 1.381(13) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.494(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.387(12) . ?
C20 C21 1.384(13) . ?
C20 H20A 0.9300 . ?
C21 C22 1.377(14) . ?
C21 H21A 0.9300 . ?
C22 C23 1.368(13) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N2 176.4(2) . . ?
O1 Fe1 N1 100.9(3) . . ?
N2 Fe1 N1 76.3(3) . . ?
O1 Fe1 N5 94.2(2) . . ?
N2 Fe1 N5 88.6(3) . . ?
N1 Fe1 N5 101.4(3) . . ?
O1 Fe1 N4 94.1(3) . . ?
N2 Fe1 N4 84.3(3) . . ?
N1 Fe1 N4 102.4(3) . . ?
N5 Fe1 N4 152.7(3) . . ?
O1 Fe1 N3 103.1(2) . . ?
N2 Fe1 N3 79.7(3) . . ?
N1 Fe1 N3 155.9(3) . . ?
N5 Fe1 N3 75.4(3) . . ?
N4 Fe1 N3 77.4(3) . . ?
Fe1 O1 Fe1 174.9(5) . 2_655 ?
C1 N1 C5 115.9(9) . . ?
C1 N1 Fe1 127.2(7) . . ?
C5 N1 Fe1 116.9(6) . . ?
N1 C1 C2 124.2(11) . . ?
N1 C1 H1B 117.9 . . ?
C2 C1 H1B 117.9 . . ?
O3 Cl02 O6 115.9(7) . . ?
O3 Cl02 O5 106.4(13) . . ?
O6 Cl02 O5 100.5(9) . . ?
O3 Cl02 O4 115.5(8) . . ?
O6 Cl02 O4 115.2(6) . . ?
O5 Cl02 O4 100.2(10) . . ?
C10 N2 C6 122.8(8) . . ?
C10 N2 Fe1 119.7(6) . . ?
C6 N2 Fe1 117.5(6) . . ?
C3 C2 C1 119.0(11) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C11 N3 C12 110.9(7) . . ?
C11 N3 C18 110.6(7) . . ?
C12 N3 C18 111.3(7) . . ?
C11 N3 Fe1 109.9(5) . . ?
C12 N3 Fe1 106.8(5) . . ?
C18 N3 Fe1 107.1(5) . . ?
C2 C3 C4 119.7(11) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C17 N4 C13 119.4(8) . . ?
C17 N4 Fe1 126.5(6) . . ?
C13 N4 Fe1 114.2(6) . . ?
C5 C4 C9 119.6(10) . . ?
C5 C4 C3 117.2(11) . . ?
C9 C4 C3 123.3(10) . . ?
C19 N5 C23 116.8(8) . . ?
C19 N5 Fe1 116.4(6) . . ?
C23 N5 Fe1 126.8(6) . . ?
N1 C5 C4 123.9(9) . . ?
N1 C5 C6 116.0(9) . . ?
C4 C5 C6 120.0(10) . . ?
N2 C6 C7 128.6(9) . . ?
N2 C6 C5 113.1(8) . . ?
C7 C6 C5 118.3(9) . . ?
C6 C7 C8 120.4(11) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C9 C8 C7 121.7(12) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C8 C9 C4 119.9(11) . . ?
C8 C9 H9A 120.1 . . ?
C4 C9 H9A 120.1 . . ?
O2 C10 N2 128.9(9) . . ?
O2 C10 C11 117.3(9) . . ?
N2 C10 C11 113.8(8) . . ?
N3 C11 C10 116.7(7) . . ?
N3 C11 H11A 108.1 . . ?
C10 C11 H11A 108.1 . . ?
N3 C11 H11B 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
N3 C12 C13 111.5(7) . . ?
N3 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N4 C13 C14 120.2(9) . . ?
N4 C13 C12 116.1(7) . . ?
C14 C13 C12 123.7(8) . . ?
C15 C14 C13 120.8(10) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 118.7(9) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C17 C16 C15 118.5(10) . . ?
C17 C16 H16A 120.8 . . ?
C15 C16 H16A 120.8 . . ?
N4 C17 C16 122.4(10) . . ?
N4 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
N3 C18 C19 108.3(7) . . ?
N3 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
N3 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
N5 C19 C20 122.0(8) . . ?
N5 C19 C18 115.2(8) . . ?
C20 C19 C18 122.6(8) . . ?
C21 C20 C19 119.8(10) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C22 C21 C20 118.5(10) . . ?
C22 C21 H21A 120.7 . . ?
C20 C21 H21A 120.7 . . ?
C23 C22 C21 118.5(9) . . ?
C23 C22 H22A 120.7 . . ?
C21 C22 H22A 120.7 . . ?
N5 C23 C22 124.3(9) . . ?
N5 C23 H23A 117.9 . . ?
C22 C23 H23A 117.9 . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1955036'
loop_
_audit_author_name
_audit_author_address
'Guozan Yuan'
;Anhui University of Technology,
China
;
_audit_update_record             
;
2019-09-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H23 Cl Mn N5 O6'
_chemical_formula_weight         567.86

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'
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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.033(3)
_cell_length_b                   11.082(4)
_cell_length_c                   24.474(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2450.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3827
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      23.39

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15565
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.403
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5665
_reflns_number_gt                4441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1133P)²] 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_abs_structure_details 
;
 Flack x determined using 1559 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5665
_refine_ls_number_parameters     334
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1573
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.021
_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
Mn1 Mn 0.29817(8) 0.49885(7) 0.61256(2) 0.0401(2) Uani 1 1 d . U . . .
O1 O 0.0903(5) 0.3721(4) 0.74877(14) 0.0632(11) Uani 1 1 d . U . . .
N1 N 0.2576(5) 0.3547(4) 0.56074(16) 0.0440(9) Uani 1 1 d . U . . .
C1 C -0.0241(7) 0.5574(6) 0.5622(2) 0.0570(14) Uani 1 1 d . U . . .
H1A H -0.003369 0.496429 0.537258 0.068 Uiso 1 1 calc R U . . .
Cl02 Cl 0.0455(2) 0.49199(16) 0.38083(7) 0.0732(5) Uani 1 1 d . U . . .
O2 O 0.4130(5) 0.5853(4) 0.56618(16) 0.0637(11) Uani 1 1 d . U . . .
N2 N 0.1937(5) 0.3903(4) 0.66277(15) 0.0411(8) Uani 1 1 d . U . . .
C2 C -0.1618(8) 0.6071(6) 0.5624(3) 0.0721(19) Uani 1 1 d . U . . .
H2A H -0.233563 0.580239 0.538046 0.087 Uiso 1 1 calc R U . . .
O3 O -0.023(3) 0.5676(11) 0.3564(9) 0.369(13) Uani 1 1 d . U . . .
N3 N 0.0833(5) 0.5929(4) 0.59682(16) 0.0466(10) Uani 1 1 d . U . . .
C3 C -0.1942(8) 0.6990(6) 0.5997(3) 0.0644(15) Uani 1 1 d . U . . .
H3B H -0.288008 0.733534 0.600837 0.077 Uiso 1 1 calc R U . . .
N4 N 0.2784(5) 0.6241(4) 0.68169(16) 0.0454(9) Uani 1 1 d . U . . .
C4 C -0.0850(7) 0.7371(5) 0.6343(2) 0.0558(13) Uani 1 1 d . U . . .
H4A H -0.103384 0.798448 0.659373 0.067 Uiso 1 1 calc R U . . .
O5 O -0.0223(15) 0.4091(14) 0.4181(8) 0.269(8) Uani 1 1 d . U . . .
N5 N 0.5023(5) 0.4708(4) 0.66021(17) 0.0476(10) Uani 1 1 d . U . . .
C5 C 0.0518(6) 0.6840(4) 0.6317(2) 0.0440(11) Uani 1 1 d . U . . .
O6 O 0.136(2) 0.5342(12) 0.4173(6) 0.283(9) Uani 1 1 d . U . . .
C6 C 0.1830(7) 0.7249(5) 0.6659(2) 0.0544(13) Uani 1 1 d . U . . .
H6B H 0.240544 0.782914 0.645133 0.065 Uiso 1 1 calc R U . . .
H6C H 0.147014 0.764977 0.698509 0.065 Uiso 1 1 calc R U . . .
C7 C 0.4296(7) 0.6675(5) 0.6958(3) 0.0561(14) Uani 1 1 d . U . . .
H7A H 0.429249 0.703204 0.732029 0.067 Uiso 1 1 calc R U . . .
H7B H 0.460942 0.728580 0.669894 0.067 Uiso 1 1 calc R U . . .
O8 O 0.100(3) 0.4087(12) 0.3523(5) 0.311(10) Uani 1 1 d . U . . .
C8 C 0.5358(6) 0.5610(6) 0.6943(2) 0.0521(13) Uani 1 1 d . U . . .
C9 C 0.6648(7) 0.5607(7) 0.7265(3) 0.0653(16) Uani 1 1 d . U . . .
H9A H 0.685196 0.623235 0.750661 0.078 Uiso 1 1 calc R U . . .
C10 C 0.7580(8) 0.4662(8) 0.7210(3) 0.081(2) Uani 1 1 d . U . . .
H10A H 0.844644 0.463954 0.741456 0.097 Uiso 1 1 calc R U . . .
C12 C 0.7270(8) 0.3737(7) 0.6859(3) 0.0749(18) Uani 1 1 d . U . . .
H12A H 0.791998 0.309249 0.681906 0.090 Uiso 1 1 calc R U . . .
C13 C 0.5971(7) 0.3785(6) 0.6564(2) 0.0604(14) Uani 1 1 d . U . . .
H13A H 0.574437 0.314981 0.632991 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2124(7) 0.5530(6) 0.7279(2) 0.0535(13) Uani 1 1 d . U . . .
H14A H 0.129596 0.598342 0.742530 0.064 Uiso 1 1 calc R U . . .
H14B H 0.285963 0.546530 0.756603 0.064 Uiso 1 1 calc R U . . .
C15 C 0.1592(6) 0.4280(5) 0.71415(19) 0.0462(12) Uani 1 1 d . U . . .
C16 C 0.1478(6) 0.2774(5) 0.6423(2) 0.0428(11) Uani 1 1 d . U . . .
C17 C 0.0772(6) 0.1846(5) 0.6683(2) 0.0542(13) Uani 1 1 d . U . . .
H17A H 0.054725 0.191715 0.705232 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0382(8) 0.0790(6) 0.6405(3) 0.0695(17) Uani 1 1 d . U . . .
H18A H -0.009404 0.017328 0.659331 0.083 Uiso 1 1 calc R U . . .
C19 C 0.0692(8) 0.0644(6) 0.5850(3) 0.0679(17) Uani 1 1 d . U . . .
H19A H 0.041704 -0.005826 0.566851 0.081 Uiso 1 1 calc R U . . .
C20 C 0.1419(7) 0.1566(5) 0.5573(2) 0.0543(13) Uani 1 1 d . U . . .
C21 C 0.1853(6) 0.2617(4) 0.5858(2) 0.0426(10) Uani 1 1 d . U . . .
C22 C 0.1743(8) 0.1530(6) 0.5012(3) 0.0669(16) Uani 1 1 d . U . . .
H22A H 0.145550 0.086843 0.480368 0.080 Uiso 1 1 calc R U . . .
C23 C 0.2484(8) 0.2473(7) 0.4773(2) 0.0688(17) Uani 1 1 d . U . . .
H23A H 0.272950 0.243719 0.440386 0.083 Uiso 1 1 calc R U . . .
C24 C 0.2864(7) 0.3469(6) 0.5075(2) 0.0563(14) Uani 1 1 d . U . . .
H24A H 0.333718 0.410993 0.490310 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3719(9) 0.6742(6) 0.5286(3) 0.077(2) Uani 1 1 d . U . . .
H25A H 0.458279 0.703336 0.509973 0.116 Uiso 1 1 calc R U . . .
H25B H 0.304054 0.640581 0.502542 0.116 Uiso 1 1 calc R U . . .
H25C H 0.325025 0.739793 0.547542 0.116 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
Mn1 O2 1.812(4) . ?
Mn1 N2 1.961(4) . ?
Mn1 N1 2.073(4) . ?
Mn1 N4 2.195(4) . ?
Mn1 N5 2.204(4) . ?
Mn1 N3 2.237(5) . ?
O1 C15 1.220(6) . ?
N1 C24 1.331(6) . ?
N1 C21 1.365(6) . ?
C1 N3 1.346(7) . ?
C1 C2 1.360(10) . ?
C1 H1A 0.9300 . ?
Cl02 O3 1.203(12) . ?
Cl02 O8 1.259(12) . ?
Cl02 O6 1.296(12) . ?
Cl02 O5 1.432(13) . ?
O2 C25 1.398(8) . ?
N2 C15 1.361(6) . ?
N2 C16 1.409(7) . ?
C2 C3 1.398(10) . ?
C2 H2A 0.9300 . ?
N3 C5 1.353(6) . ?
C3 C4 1.368(9) . ?
C3 H3B 0.9300 . ?
N4 C6 1.464(7) . ?
N4 C7 1.489(7) . ?
N4 C14 1.501(7) . ?
C4 C5 1.371(8) . ?
C4 H4A 0.9300 . ?
N5 C8 1.336(7) . ?
N5 C13 1.337(7) . ?
C5 C6 1.519(8) . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.522(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.407(8) . ?
C9 C10 1.350(11) . ?
C9 H9A 0.9300 . ?
C10 C12 1.366(11) . ?
C10 H10A 0.9300 . ?
C12 C13 1.378(10) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.504(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C17 1.367(7) . ?
C16 C21 1.436(7) . ?
C17 C18 1.398(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.396(11) . ?
C18 H18A 0.9300 . ?
C19 C20 1.391(9) . ?
C19 H19A 0.9300 . ?
C20 C22 1.403(9) . ?
C20 C21 1.412(7) . ?
C22 C23 1.373(10) . ?
C22 H22A 0.9300 . ?
C23 C24 1.373(9) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 N2 172.9(2) . . ?
O2 Mn1 N1 97.22(19) . . ?
N2 Mn1 N1 79.95(16) . . ?
O2 Mn1 N4 101.25(19) . . ?
N2 Mn1 N4 82.28(17) . . ?
N1 Mn1 N4 160.80(18) . . ?
O2 Mn1 N5 85.82(18) . . ?
N2 Mn1 N5 89.12(17) . . ?
N1 Mn1 N5 111.29(17) . . ?
N4 Mn1 N5 75.50(17) . . ?
O2 Mn1 N3 98.20(19) . . ?
N2 Mn1 N3 88.62(18) . . ?
N1 Mn1 N3 95.75(16) . . ?
N4 Mn1 N3 76.56(16) . . ?
N5 Mn1 N3 152.02(17) . . ?
C24 N1 C21 119.0(5) . . ?
C24 N1 Mn1 127.9(4) . . ?
C21 N1 Mn1 113.1(3) . . ?
N3 C1 C2 122.6(6) . . ?
N3 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
O3 Cl02 O8 116.0(13) . . ?
O3 Cl02 O6 114.6(10) . . ?
O8 Cl02 O6 113.5(18) . . ?
O3 Cl02 O5 122.8(17) . . ?
O8 Cl02 O5 92.9(10) . . ?
O6 Cl02 O5 93.6(11) . . ?
C25 O2 Mn1 129.2(5) . . ?
C15 N2 C16 122.2(4) . . ?
C15 N2 Mn1 120.1(4) . . ?
C16 N2 Mn1 117.6(3) . . ?
C1 C2 C3 119.3(6) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C1 N3 C5 117.7(5) . . ?
C1 N3 Mn1 126.7(4) . . ?
C5 N3 Mn1 114.9(3) . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H3B 120.7 . . ?
C2 C3 H3B 120.7 . . ?
C6 N4 C7 110.8(4) . . ?
C6 N4 C14 111.5(5) . . ?
C7 N4 C14 111.0(4) . . ?
C6 N4 Mn1 109.1(3) . . ?
C7 N4 Mn1 108.0(3) . . ?
C14 N4 Mn1 106.3(3) . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C8 N5 C13 118.1(5) . . ?
C8 N5 Mn1 114.5(4) . . ?
C13 N5 Mn1 127.3(4) . . ?
N3 C5 C4 122.6(5) . . ?
N3 C5 C6 114.0(5) . . ?
C4 C5 C6 123.3(5) . . ?
N4 C6 C5 112.1(4) . . ?
N4 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
N4 C6 H6C 109.2 . . ?
C5 C6 H6C 109.2 . . ?
H6B C6 H6C 107.9 . . ?
N4 C7 C8 108.7(4) . . ?
N4 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
N4 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N5 C8 C9 122.4(6) . . ?
N5 C8 C7 116.9(5) . . ?
C9 C8 C7 120.7(6) . . ?
C10 C9 C8 117.5(7) . . ?
C10 C9 H9A 121.2 . . ?
C8 C9 H9A 121.2 . . ?
C9 C10 C12 121.1(7) . . ?
C9 C10 H10A 119.4 . . ?
C12 C10 H10A 119.4 . . ?
C10 C12 C13 118.4(7) . . ?
C10 C12 H12A 120.8 . . ?
C13 C12 H12A 120.8 . . ?
N5 C13 C12 122.5(6) . . ?
N5 C13 H13A 118.7 . . ?
C12 C13 H13A 118.7 . . ?
N4 C14 C15 116.2(4) . . ?
N4 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
N4 C14 H14B 108.2 . . ?
C15 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
O1 C15 N2 127.1(5) . . ?
O1 C15 C14 118.4(5) . . ?
N2 C15 C14 114.5(4) . . ?
C17 C16 N2 129.8(5) . . ?
C17 C16 C21 117.8(5) . . ?
N2 C16 C21 112.4(4) . . ?
C16 C17 C18 121.4(6) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C19 C18 C17 121.3(6) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C20 C19 C18 118.9(6) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
C19 C20 C22 123.6(6) . . ?
C19 C20 C21 119.7(5) . . ?
C22 C20 C21 116.7(6) . . ?
N1 C21 C20 122.2(5) . . ?
N1 C21 C16 117.0(4) . . ?
C20 C21 C16 120.7(5) . . ?
C23 C22 C20 119.8(5) . . ?
C23 C22 H22A 120.1 . . ?
C20 C22 H22A 120.1 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
N1 C24 C23 122.1(6) . . ?
N1 C24 H24A 119.0 . . ?
C23 C24 H24A 119.0 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1955037'
loop_
_audit_author_name
_audit_author_address
'Guozan Yuan'
;Anhui University of Technology,
China
;
_audit_update_record             
;
2019-09-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Cl2 Cu2 N10 O12'
_chemical_formula_weight         1146.88

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.82(3)
_cell_length_b                   14.61(4)
_cell_length_c                   14.99(4)
_cell_angle_alpha                62.12(3)
_cell_angle_beta                 76.15(4)
_cell_angle_gamma                71.48(4)
_cell_volume                     2522(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1543
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      19.83

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.021
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12999
_diffrn_reflns_av_unetI/netI     0.1408
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8741
_reflns_number_gt                4045
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1544P)²] 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         8741
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2835
_refine_ls_wR_factor_gt          0.2220
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_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
Cu1 Cu 0.20455(8) 0.80254(7) 0.39919(8) 0.0480(3) Uani 1 1 d . . . . .
Cl1 Cl 0.23720(19) 1.0615(2) -0.0230(2) 0.0633(7) Uani 1 1 d . . . . .
O1 O 0.1824(5) 0.6868(5) 0.7012(5) 0.0714(19) Uani 1 1 d . . . . .
N1 N 0.1740(5) 0.9573(5) 0.3565(5) 0.0516(18) Uani 1 1 d . . . . .
C1 C 0.1736(7) 1.0357(7) 0.2645(7) 0.058(2) Uani 1 1 d . . . . .
H1A H 0.194475 1.018825 0.209107 0.070 Uiso 1 1 calc R U . . .
Cu2 Cu 0.61795(8) 0.17754(7) 0.24431(7) 0.0447(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1507(2) 0.4481(2) 0.2969(2) 0.0764(8) Uani 1 1 d . . . . .
O2 O 0.5446(5) 0.3230(5) 0.4294(5) 0.0640(18) Uani 1 1 d . . . . .
N2 N 0.1770(5) 0.7983(5) 0.5317(5) 0.0465(17) Uani 1 1 d . . . . .
C2 C 0.1439(8) 1.1408(7) 0.2469(8) 0.067(3) Uani 1 1 d . . . . .
H2A H 0.144180 1.193386 0.180546 0.080 Uiso 1 1 calc R U . . .
O3 O 0.1746(6) 1.1398(8) 0.0093(8) 0.126(3) Uani 1 1 d . . . . .
N3 N 0.2157(5) 0.6446(5) 0.4763(5) 0.0502(18) Uani 1 1 d . . . . .
C3 C 0.1141(8) 1.1690(7) 0.3252(9) 0.072(3) Uani 1 1 d . . . . .
H3B H 0.093061 1.240597 0.313029 0.086 Uiso 1 1 calc R U . . .
O4 O 0.2975(10) 1.1048(8) -0.1101(8) 0.170(5) Uani 1 1 d . . . . .
N4 N 0.1096(6) 0.7873(6) 0.3200(6) 0.0536(19) Uani 1 1 d . . . . .
C4 C 0.1154(6) 1.0890(7) 0.4250(7) 0.051(2) Uani 1 1 d . . . . .
O5 O 0.1830(10) 1.0065(8) -0.0349(11) 0.189(6) Uani 1 1 d . . . . .
N5 N 0.3518(5) 0.7499(5) 0.3352(5) 0.0477(17) Uani 1 1 d . . . . .
C5 C 0.1463(6) 0.9834(6) 0.4366(6) 0.0429(19) Uani 1 1 d . . . . .
O6 O 0.3042(8) 0.9876(7) 0.0515(8) 0.134(4) Uani 1 1 d . . . . .
N6 N 0.6539(5) 0.0248(5) 0.3369(5) 0.0413(16) Uani 1 1 d . . . . .
C6 C 0.1463(6) 0.8983(6) 0.5347(6) 0.044(2) Uani 1 1 d . . . . .
O7 O 0.1747(13) 0.5405(11) 0.2552(13) 0.239(9) Uani 1 1 d . . . . .
N7 N 0.5861(5) 0.1954(5) 0.3671(5) 0.0413(16) Uani 1 1 d . . . . .
C7 C 0.1202(6) 0.9211(8) 0.6173(7) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.121830 0.865551 0.682115 0.068 Uiso 1 1 calc R U . . .
O8 O 0.1287(13) 0.4146(10) 0.3980(10) 0.237(9) Uani 1 1 d . . . . .
N8 N 0.5637(5) 0.3377(5) 0.1810(5) 0.0443(16) Uani 1 1 d . . . . .
C8 C 0.0913(7) 1.0258(8) 0.6060(9) 0.061(3) Uani 1 1 d . . . . .
H8B H 0.072619 1.039568 0.663172 0.074 Uiso 1 1 calc R U . . .
O9 O 0.0518(11) 0.4756(16) 0.2726(17) 0.277(10) Uani 1 1 d . . . . .
N9 N 0.7469(5) 0.2101(5) 0.1402(5) 0.0506(18) Uani 1 1 d . . . . .
C9 C 0.0902(7) 1.1076(8) 0.5128(9) 0.068(3) Uani 1 1 d . . . . .
H9B H 0.072544 1.177148 0.506442 0.081 Uiso 1 1 calc R U . . .
O10 O 0.2183(7) 0.3726(7) 0.2634(9) 0.150(4) Uani 1 1 d . . . . .
N10 N 0.5205(5) 0.1909(5) 0.1480(5) 0.0458(17) Uani 1 1 d . . . . .
C10 C 0.1927(7) 0.7056(7) 0.6114(7) 0.055(2) Uani 1 1 d . . . . .
O11 O 0.2195(9) 0.4846(8) 0.8500(8) 0.140(4) Uiso 1 1 d . . . . .
C11 C 0.2384(8) 0.6152(7) 0.5785(7) 0.060(2) Uani 1 1 d . . . . .
H11A H 0.312247 0.594777 0.579753 0.072 Uiso 1 1 calc R U . . .
H11B H 0.211455 0.553911 0.626658 0.072 Uiso 1 1 calc R U . . .
O12 O 0.3581(6) 0.6047(6) 0.1475(6) 0.085(2) Uiso 1 1 d . . . . .
C12 C 0.1128(7) 0.6313(7) 0.4783(7) 0.059(2) Uani 1 1 d . . . . .
H12A H 0.117806 0.557651 0.493996 0.071 Uiso 1 1 calc R U . . .
H12B H 0.065878 0.648301 0.530902 0.071 Uiso 1 1 calc R U . . .
C13 C 0.0727(7) 0.7016(8) 0.3793(8) 0.059(3) Uani 1 1 d . . . . .
C14 C -0.0042(8) 0.6833(9) 0.3463(10) 0.076(3) Uani 1 1 d . . . . .
H14A H -0.030676 0.623847 0.388156 0.091 Uiso 1 1 calc R U . . .
C15 C -0.0393(10) 0.7488(12) 0.2574(12) 0.096(4) Uani 1 1 d . . . . .
H15A H -0.090516 0.735896 0.237507 0.115 Uiso 1 1 calc R U . . .
C16 C -0.0005(8) 0.8339(11) 0.1962(10) 0.080(4) Uani 1 1 d . . . . .
H16A H -0.024725 0.880278 0.133542 0.096 Uiso 1 1 calc R U . . .
C17 C 0.0764(8) 0.8528(8) 0.2268(8) 0.066(3) Uani 1 1 d . . . . .
H17A H 0.104995 0.910374 0.183266 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2994(7) 0.5869(7) 0.4240(7) 0.061(3) Uani 1 1 d . . . . .
H18A H 0.328900 0.516625 0.473837 0.073 Uiso 1 1 calc R U . . .
H18B H 0.270883 0.577878 0.376329 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3813(7) 0.6454(7) 0.3691(6) 0.051(2) Uani 1 1 d . . . . .
C20 C 0.4810(8) 0.5915(8) 0.3482(8) 0.065(3) Uani 1 1 d . . . . .
H20A H 0.499656 0.517437 0.375517 0.078 Uiso 1 1 calc R U . . .
C21 C 0.5513(9) 0.6506(10) 0.2861(9) 0.084(3) Uani 1 1 d . . . . .
H21A H 0.617574 0.616748 0.269205 0.101 Uiso 1 1 calc R U . . .
C22 C 0.5231(8) 0.7581(9) 0.2500(9) 0.076(3) Uani 1 1 d . . . . .
H22A H 0.569843 0.799292 0.209600 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4238(7) 0.8051(8) 0.2745(7) 0.059(2) Uani 1 1 d . . . . .
H23A H 0.404448 0.879105 0.247923 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6874(7) -0.0589(7) 0.3161(7) 0.056(2) Uani 1 1 d . . . . .
H24A H 0.701289 -0.048180 0.248585 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7029(7) -0.1633(7) 0.3923(8) 0.061(3) Uani 1 1 d . . . . .
H25A H 0.724853 -0.220938 0.375430 0.073 Uiso 1 1 calc R U . . .
C26 C 0.6855(7) -0.1794(7) 0.4903(8) 0.061(3) Uani 1 1 d . . . . .
H26A H 0.695548 -0.248493 0.541461 0.073 Uiso 1 1 calc R U . . .
C27 C 0.6522(6) -0.0921(6) 0.5158(6) 0.048(2) Uani 1 1 d . . . . .
C28 C 0.6366(6) 0.0100(6) 0.4345(6) 0.0416(19) Uani 1 1 d . . . . .
C29 C 0.5976(6) 0.1022(6) 0.4552(6) 0.0398(18) Uani 1 1 d . . . . .
C30 C 0.5814(7) 0.0895(7) 0.5527(6) 0.049(2) Uani 1 1 d . . . . .
H30A H 0.558604 0.149297 0.566277 0.058 Uiso 1 1 calc R U . . .
C31 C 0.5985(7) -0.0119(7) 0.6329(6) 0.056(2) Uani 1 1 d . . . . .
H31A H 0.586932 -0.019047 0.699339 0.067 Uiso 1 1 calc R U . . .
C32 C 0.6324(7) -0.1015(7) 0.6146(7) 0.059(2) Uani 1 1 d . . . . .
H32A H 0.642179 -0.168742 0.668800 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5626(7) 0.2941(7) 0.3620(7) 0.049(2) Uani 1 1 d . . . . .
C34 C 0.5679(7) 0.3763(6) 0.2543(6) 0.052(2) Uani 1 1 d . . . . .
H34A H 0.511180 0.437932 0.247746 0.062 Uiso 1 1 calc R U . . .
H34B H 0.631135 0.399020 0.237773 0.062 Uiso 1 1 calc R U . . .
C35 C 0.4564(7) 0.3539(6) 0.1664(6) 0.049(2) Uani 1 1 d . . . . .
H35A H 0.430602 0.427632 0.120525 0.058 Uiso 1 1 calc R U . . .
H35B H 0.414037 0.339533 0.230987 0.058 Uiso 1 1 calc R U . . .
C36 C 0.4489(6) 0.2825(7) 0.1239(6) 0.047(2) Uani 1 1 d . . . . .
C37 C 0.3736(7) 0.3092(7) 0.0635(8) 0.063(3) Uani 1 1 d . . . . .
H37A H 0.325304 0.374237 0.046566 0.076 Uiso 1 1 calc R U . . .
C38 C 0.3717(9) 0.2392(9) 0.0296(8) 0.073(3) Uani 1 1 d . . . . .
H38A H 0.320825 0.254717 -0.009713 0.088 Uiso 1 1 calc R U . . .
C39 C 0.4452(8) 0.1447(8) 0.0535(8) 0.068(3) Uani 1 1 d . . . . .
H39A H 0.445601 0.096417 0.029297 0.081 Uiso 1 1 calc R U . . .
C40 C 0.5179(7) 0.1227(7) 0.1136(7) 0.053(2) Uani 1 1 d . . . . .
H40A H 0.566825 0.058072 0.130893 0.064 Uiso 1 1 calc R U . . .
C41 C 0.6267(7) 0.3832(6) 0.0827(6) 0.053(2) Uani 1 1 d . . . . .
H41A H 0.630758 0.453145 0.070800 0.064 Uiso 1 1 calc R U . . .
H41B H 0.592994 0.392068 0.028407 0.064 Uiso 1 1 calc R U . . .
C42 C 0.7337(7) 0.3142(7) 0.0800(7) 0.055(2) Uani 1 1 d . . . . .
C43 C 0.8123(8) 0.3573(8) 0.0123(8) 0.071(3) Uani 1 1 d . . . . .
H43A H 0.802260 0.430227 -0.028341 0.085 Uiso 1 1 calc R U . . .
C44 C 0.9080(11) 0.2866(11) 0.0073(10) 0.099(4) Uani 1 1 d . . . . .
H44A H 0.962629 0.312756 -0.037163 0.119 Uiso 1 1 calc R U . . .
C45 C 0.9214(8) 0.1786(10) 0.0679(9) 0.078(3) Uani 1 1 d . . . . .
H45A H 0.983446 0.130361 0.064213 0.093 Uiso 1 1 calc R U . . .
C46 C 0.8405(7) 0.1467(8) 0.1323(7) 0.058(2) Uani 1 1 d . . . . .
H46A H 0.849708 0.074395 0.175319 0.070 Uiso 1 1 calc R U . . .
C47 C 0.118(2) 0.465(2) 0.894(2) 0.241(11) Uiso 1 1 d . . . . .
C48 C 0.3282(9) 0.7168(9) 0.1158(9) 0.088(3) Uiso 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
Cu1 N2 1.906(8) . ?
Cu1 N1 1.968(8) . ?
Cu1 N3 2.013(8) . ?
Cu1 N4 2.087(8) . ?
Cu1 N5 2.100(8) . ?
Cl1 O5 1.348(9) . ?
Cl1 O4 1.358(9) . ?
Cl1 O3 1.406(8) . ?
Cl1 O6 1.415(9) . ?
O1 C10 1.223(10) . ?
N1 C1 1.319(11) . ?
N1 C5 1.358(10) . ?
C1 C2 1.367(12) . ?
C1 H1A 0.9300 . ?
Cu2 N7 1.907(8) . ?
Cu2 N6 1.970(7) . ?
Cu2 N8 2.022(8) . ?
Cu2 N9 2.086(8) . ?
Cu2 N10 2.105(8) . ?
Cl2 O7 1.311(11) . ?
Cl2 O8 1.345(13) . ?
Cl2 O9 1.385(14) . ?
Cl2 O10 1.407(8) . ?
O2 C33 1.214(10) . ?
N2 C10 1.317(11) . ?
N2 C6 1.406(10) . ?
C2 C3 1.353(14) . ?
C2 H2A 0.9300 . ?
N3 C11 1.470(11) . ?
N3 C12 1.487(12) . ?
N3 C18 1.492(11) . ?
C3 C4 1.403(14) . ?
C3 H3B 0.9300 . ?
N4 C13 1.329(12) . ?
N4 C17 1.363(12) . ?
C4 C5 1.400(11) . ?
C4 C9 1.408(13) . ?
N5 C19 1.317(10) . ?
N5 C23 1.364(11) . ?
C5 C6 1.414(11) . ?
N6 C24 1.317(10) . ?
N6 C28 1.347(10) . ?
C6 C7 1.367(11) . ?
N7 C33 1.342(10) . ?
N7 C29 1.380(10) . ?
C7 C8 1.390(13) . ?
C7 H7A 0.9300 . ?
N8 C34 1.468(10) . ?
N8 C35 1.478(11) . ?
N8 C41 1.486(10) . ?
C8 C9 1.348(14) . ?
C8 H8B 0.9300 . ?
N9 C42 1.334(11) . ?
N9 C46 1.346(11) . ?
C9 H9B 0.9300 . ?
N10 C36 1.334(10) . ?
N10 C40 1.332(11) . ?
C10 C11 1.521(12) . ?
O11 C47 1.46(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O12 C48 1.421(12) . ?
C12 C13 1.473(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.414(13) . ?
C14 C15 1.323(16) . ?
C14 H14A 0.9300 . ?
C15 C16 1.340(16) . ?
C15 H15A 0.9300 . ?
C16 C17 1.397(14) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.482(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.397(13) . ?
C20 C21 1.379(15) . ?
C20 H20A 0.9300 . ?
C21 C22 1.354(14) . ?
C21 H21A 0.9300 . ?
C22 C23 1.372(13) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C25 1.399(12) . ?
C24 H24A 0.9300 . ?
C25 C26 1.348(13) . ?
C25 H25A 0.9300 . ?
C26 C27 1.408(13) . ?
C26 H26A 0.9300 . ?
C27 C32 1.389(12) . ?
C27 C28 1.407(11) . ?
C28 C29 1.431(11) . ?
C29 C30 1.356(11) . ?
C30 C31 1.395(12) . ?
C30 H30A 0.9300 . ?
C31 C32 1.375(13) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.497(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.491(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.385(12) . ?
C37 C38 1.347(13) . ?
C37 H37A 0.9300 . ?
C38 C39 1.373(13) . ?
C38 H38A 0.9300 . ?
C39 C40 1.372(13) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.506(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.384(13) . ?
C43 C44 1.407(16) . ?
C43 H43A 0.9300 . ?
C44 C45 1.380(15) . ?
C44 H44A 0.9300 . ?
C45 C46 1.339(14) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 82.9(3) . . ?
N2 Cu1 N3 83.3(3) . . ?
N1 Cu1 N3 165.3(3) . . ?
N2 Cu1 N4 128.5(3) . . ?
N1 Cu1 N4 103.7(3) . . ?
N3 Cu1 N4 81.2(3) . . ?
N2 Cu1 N5 123.5(3) . . ?
N1 Cu1 N5 110.1(3) . . ?
N3 Cu1 N5 81.9(3) . . ?
N4 Cu1 N5 102.3(3) . . ?
O5 Cl1 O4 110.0(9) . . ?
O5 Cl1 O3 112.8(8) . . ?
O4 Cl1 O3 111.1(7) . . ?
O5 Cl1 O6 107.5(7) . . ?
O4 Cl1 O6 106.5(8) . . ?
O3 Cl1 O6 108.6(6) . . ?
C1 N1 C5 117.8(7) . . ?
C1 N1 Cu1 129.7(6) . . ?
C5 N1 Cu1 112.5(6) . . ?
N1 C1 C2 122.8(9) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
N7 Cu2 N6 83.4(3) . . ?
N7 Cu2 N8 83.0(3) . . ?
N6 Cu2 N8 165.9(3) . . ?
N7 Cu2 N9 125.0(3) . . ?
N6 Cu2 N9 106.8(3) . . ?
N8 Cu2 N9 84.2(3) . . ?
N7 Cu2 N10 130.4(3) . . ?
N6 Cu2 N10 105.5(3) . . ?
N8 Cu2 N10 80.7(3) . . ?
N9 Cu2 N10 99.5(3) . . ?
O7 Cl2 O8 110.8(10) . . ?
O7 Cl2 O9 102.7(12) . . ?
O8 Cl2 O9 98.1(11) . . ?
O7 Cl2 O10 114.2(7) . . ?
O8 Cl2 O10 116.2(8) . . ?
O9 Cl2 O10 113.0(9) . . ?
C10 N2 C6 125.2(8) . . ?
C10 N2 Cu1 119.5(6) . . ?
C6 N2 Cu1 115.2(5) . . ?
C3 C2 C1 120.6(9) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C11 N3 C12 111.7(7) . . ?
C11 N3 C18 111.4(7) . . ?
C12 N3 C18 112.9(7) . . ?
C11 N3 Cu1 106.0(5) . . ?
C12 N3 Cu1 104.9(5) . . ?
C18 N3 Cu1 109.6(6) . . ?
C2 C3 C4 119.2(8) . . ?
C2 C3 H3B 120.4 . . ?
C4 C3 H3B 120.4 . . ?
C13 N4 C17 119.4(9) . . ?
C13 N4 Cu1 109.4(6) . . ?
C17 N4 Cu1 131.0(7) . . ?
C5 C4 C3 116.8(8) . . ?
C5 C4 C9 118.5(9) . . ?
C3 C4 C9 124.8(9) . . ?
C19 N5 C23 116.2(8) . . ?
C19 N5 Cu1 113.2(6) . . ?
C23 N5 Cu1 130.2(6) . . ?
N1 C5 C4 122.8(8) . . ?
N1 C5 C6 117.0(7) . . ?
C4 C5 C6 120.1(8) . . ?
C24 N6 C28 119.2(7) . . ?
C24 N6 Cu2 129.6(6) . . ?
C28 N6 Cu2 111.2(5) . . ?
C7 C6 N2 128.8(8) . . ?
C7 C6 C5 118.8(8) . . ?
N2 C6 C5 112.3(7) . . ?
C33 N7 C29 125.3(7) . . ?
C33 N7 Cu2 119.1(5) . . ?
C29 N7 Cu2 115.4(5) . . ?
C6 C7 C8 121.1(9) . . ?
C6 C7 H7A 119.4 . . ?
C8 C7 H7A 119.4 . . ?
C34 N8 C35 111.1(6) . . ?
C34 N8 C41 113.3(7) . . ?
C35 N8 C41 111.7(7) . . ?
C34 N8 Cu2 107.3(5) . . ?
C35 N8 Cu2 104.5(5) . . ?
C41 N8 Cu2 108.4(5) . . ?
C9 C8 C7 120.6(9) . . ?
C9 C8 H8B 119.7 . . ?
C7 C8 H8B 119.7 . . ?
C42 N9 C46 117.4(8) . . ?
C42 N9 Cu2 111.3(6) . . ?
C46 N9 Cu2 130.8(6) . . ?
C8 C9 C4 120.8(9) . . ?
C8 C9 H9B 119.6 . . ?
C4 C9 H9B 119.6 . . ?
C36 N10 C40 118.3(8) . . ?
C36 N10 Cu2 110.9(5) . . ?
C40 N10 Cu2 130.7(6) . . ?
O1 C10 N2 129.0(8) . . ?
O1 C10 C11 120.1(8) . . ?
N2 C10 C11 110.6(8) . . ?
N3 C11 C10 112.7(7) . . ?
N3 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 N3 110.4(8) . . ?
C13 C12 H12A 109.6 . . ?
N3 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N3 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 C14 119.2(10) . . ?
N4 C13 C12 117.7(8) . . ?
C14 C13 C12 123.1(10) . . ?
C15 C14 C13 121.5(12) . . ?
C15 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C14 C15 C16 119.6(12) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C17 119.8(12) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
N4 C17 C16 120.4(11) . . ?
N4 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C19 C18 N3 111.7(7) . . ?
C19 C18 H18A 109.3 . . ?
N3 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
N3 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N5 C19 C20 123.2(9) . . ?
N5 C19 C18 115.8(8) . . ?
C20 C19 C18 120.7(8) . . ?
C21 C20 C19 118.6(9) . . ?
C21 C20 H20A 120.7 . . ?
C19 C20 H20A 120.7 . . ?
C22 C21 C20 119.4(10) . . ?
C22 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C21 C22 C23 118.4(10) . . ?
C21 C22 H22A 120.8 . . ?
C23 C22 H22A 120.8 . . ?
C22 C23 N5 124.1(9) . . ?
C22 C23 H23A 118.0 . . ?
N5 C23 H23A 118.0 . . ?
N6 C24 C25 122.2(9) . . ?
N6 C24 H24A 118.9 . . ?
C25 C24 H24A 118.9 . . ?
C26 C25 C24 119.2(8) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 120.4(9) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C32 C27 C28 119.3(8) . . ?
C32 C27 C26 124.1(8) . . ?
C28 C27 C26 116.6(9) . . ?
N6 C28 C27 122.4(7) . . ?
N6 C28 C29 118.1(7) . . ?
C27 C28 C29 119.5(8) . . ?
C30 C29 N7 128.8(7) . . ?
C30 C29 C28 119.3(7) . . ?
N7 C29 C28 111.8(7) . . ?
C29 C30 C31 120.9(8) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C32 C31 C30 120.6(9) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C27 120.4(8) . . ?
C31 C32 H32A 119.8 . . ?
C27 C32 H32A 119.8 . . ?
O2 C33 N7 130.0(8) . . ?
O2 C33 C34 118.5(8) . . ?
N7 C33 C34 111.4(7) . . ?
N8 C34 C33 113.3(7) . . ?
N8 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
N8 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
N8 C35 C36 111.2(7) . . ?
N8 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
N8 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
N10 C36 C37 122.2(8) . . ?
N10 C36 C35 115.1(8) . . ?
C37 C36 C35 122.7(8) . . ?
C38 C37 C36 118.7(9) . . ?
C38 C37 H37A 120.7 . . ?
C36 C37 H37A 120.7 . . ?
C37 C38 C39 119.7(10) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C40 119.0(9) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
N10 C40 C39 122.0(9) . . ?
N10 C40 H40A 119.0 . . ?
C39 C40 H40A 119.0 . . ?
N8 C41 C42 112.7(7) . . ?
N8 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
N8 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
N9 C42 C43 122.3(9) . . ?
N9 C42 C41 117.1(8) . . ?
C43 C42 C41 120.5(9) . . ?
C42 C43 C44 117.4(10) . . ?
C42 C43 H43A 121.3 . . ?
C44 C43 H43A 121.3 . . ?
C45 C44 C43 120.5(11) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C46 C45 C44 116.6(10) . . ?
C46 C45 H45A 121.7 . . ?
C44 C45 H45A 121.7 . . ?
C45 C46 N9 125.7(10) . . ?
C45 C46 H46A 117.1 . . ?
N9 C46 H46A 117.1 . . ?

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.184

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1955034'
loop_
_audit_author_name
_audit_author_address
'Guozan Yuan'
;Anhui University of Technology,
China
;
_audit_update_record             
;
2019-09-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 Cl N5 Ni O6'
_chemical_formula_weight         556.60

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   12.150(6)
_cell_length_b                   13.633(7)
_cell_length_c                   14.455(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.636(8)
_cell_angle_gamma                90
_cell_volume                     2281.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1934
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      21.94

_exptl_crystal_description       Block
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.020
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11474
_diffrn_reflns_av_unetI/netI     0.1377
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4006
_reflns_number_gt                2447
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²] 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         4006
_refine_ls_number_parameters     334
_refine_ls_number_restraints     373
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.1071
_refine_ls_wR_factor_ref         0.3124
_refine_ls_wR_factor_gt          0.2637
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_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
Ni1 Ni 0.33930(8) 0.77860(6) 0.37484(7) 0.0388(4) Uani 1 1 d . U . . .
Cl1 Cl 0.2588(2) 0.76333(17) 0.71183(18) 0.0600(7) Uani 1 1 d . U . . .
O1 O 0.4104(5) 0.7883(5) 0.5264(4) 0.0577(16) Uani 1 1 d . U . . .
N1 N 0.4563(5) 0.8700(4) 0.3383(5) 0.0403(13) Uani 1 1 d . U . . .
C1 C 0.5436(7) 0.9175(6) 0.3951(6) 0.0494(19) Uani 1 1 d . U . . .
H1B H 0.553964 0.916452 0.461564 0.059 Uiso 1 1 calc R U . . .
O2 O 0.1350(5) 0.7036(5) 0.1034(4) 0.0541(15) Uani 1 1 d . U . . .
N2 N 0.2808(5) 0.7675(4) 0.2307(5) 0.0407(13) Uani 1 1 d . U . . .
C2 C 0.6226(7) 0.9700(6) 0.3613(7) 0.057(2) Uani 1 1 d . U . . .
H2A H 0.683123 1.004025 0.404353 0.069 Uiso 1 1 calc R U . . .
O3 O 0.2668(7) 0.6663(5) 0.6794(6) 0.098(3) Uani 1 1 d . U . . .
N3 N 0.2039(5) 0.6792(4) 0.3685(4) 0.0401(13) Uani 1 1 d . U . . .
C3 C 0.6093(7) 0.9705(5) 0.2641(7) 0.0519(19) Uani 1 1 d . U . . .
H3B H 0.662173 1.003495 0.240445 0.062 Uiso 1 1 calc R U . . .
O4 O 0.2758(17) 0.7680(11) 0.8079(9) 0.209(6) Uani 1 1 d . U . . .
N4 N 0.2138(5) 0.8783(4) 0.3869(4) 0.0431(14) Uani 1 1 d . U . . .
C4 C 0.5162(7) 0.9213(5) 0.2001(6) 0.0441(16) Uani 1 1 d . U . . .
O5 O 0.1518(10) 0.7911(10) 0.6909(13) 0.188(5) Uani 1 1 d . U . . .
N5 N 0.4310(5) 0.6480(4) 0.3817(4) 0.0413(14) Uani 1 1 d . U . . .
C5 C 0.4404(6) 0.8698(5) 0.2405(5) 0.0380(15) Uani 1 1 d . U . . .
C6 C 0.3457(6) 0.8157(5) 0.1790(5) 0.0367(15) Uani 1 1 d . U . . .
C7 C 0.3282(7) 0.8155(6) 0.0816(6) 0.0451(17) Uani 1 1 d . U . . .
H7A H 0.265355 0.782386 0.040531 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4056(7) 0.8655(6) 0.0432(6) 0.053(2) Uani 1 1 d . U . . .
H8A H 0.395431 0.862725 -0.023156 0.064 Uiso 1 1 calc R U . . .
C9 C 0.4955(7) 0.9182(6) 0.1018(6) 0.0512(19) Uani 1 1 d . U . . .
H9A H 0.543733 0.952757 0.074238 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1871(6) 0.7155(5) 0.1913(6) 0.0416(17) Uani 1 1 d . U . . .
C11 C 0.1388(7) 0.6655(6) 0.2641(5) 0.0483(18) Uani 1 1 d . U . . .
H11A H 0.060650 0.688943 0.253636 0.058 Uiso 1 1 calc R U . . .
H11B H 0.134154 0.595688 0.250385 0.058 Uiso 1 1 calc R U . . .
C12 C 0.1283(7) 0.7264(5) 0.4202(6) 0.0470(19) Uani 1 1 d . U . . .
H12A H 0.160434 0.715592 0.489482 0.056 Uiso 1 1 calc R U . . .
H12B H 0.052111 0.696873 0.398890 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1188(7) 0.8357(6) 0.3994(6) 0.0449(17) Uani 1 1 d . U . . .
C14 C 0.0247(8) 0.8891(6) 0.3992(6) 0.058(2) Uani 1 1 d . U . . .
H14A H -0.040061 0.858303 0.407304 0.070 Uiso 1 1 calc R U . . .
C15 C 0.0257(9) 0.9904(7) 0.3869(7) 0.067(2) Uani 1 1 d . U . . .
H15A H -0.039165 1.027525 0.385065 0.081 Uiso 1 1 calc R U . . .
C16 C 0.1216(9) 1.0346(7) 0.3776(7) 0.066(2) Uani 1 1 d . U . . .
H16A H 0.124775 1.102405 0.372235 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2139(8) 0.9773(6) 0.3763(6) 0.055(2) Uani 1 1 d . U . . .
H17A H 0.278972 1.007346 0.367911 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2573(6) 0.5898(6) 0.4146(6) 0.0471(18) Uani 1 1 d . U . . .
H18A H 0.203899 0.535566 0.393016 0.057 Uiso 1 1 calc R U . . .
H18B H 0.274177 0.595803 0.484349 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3671(7) 0.5684(6) 0.3907(6) 0.0436(17) Uani 1 1 d . U . . .
C20 C 0.4052(7) 0.4735(6) 0.3817(6) 0.052(2) Uani 1 1 d . U . . .
H20A H 0.360253 0.419969 0.387256 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5092(8) 0.4592(6) 0.3645(6) 0.055(2) Uani 1 1 d . U . . .
H21A H 0.535945 0.396353 0.358378 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5729(8) 0.5409(7) 0.3567(7) 0.059(2) Uani 1 1 d . U . . .
H22A H 0.644237 0.533901 0.346037 0.071 Uiso 1 1 calc R U . . .
C23 C 0.5304(7) 0.6316(6) 0.3649(6) 0.052(2) Uani 1 1 d . U . . .
H23A H 0.574142 0.685603 0.358152 0.062 Uiso 1 1 calc R U . . .
O6A O 0.2544(19) 0.8325(9) 0.6366(11) 0.108(4) Uani 0.5 1 d . U P . .
O6B O 0.3671(15) 0.7978(11) 0.7291(19) 0.132(5) Uani 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.993(7) . ?
Ni1 N1 2.075(6) . ?
Ni1 N5 2.086(6) . ?
Ni1 N4 2.089(6) . ?
Ni1 O1 2.101(6) . ?
Ni1 N3 2.111(6) . ?
Cl1 O5 1.299(11) . ?
Cl1 O4 1.342(12) . ?
Cl1 O6B 1.347(16) . ?
Cl1 O3 1.416(8) . ?
Cl1 O6A 1.428(16) . ?
N1 C1 1.300(10) . ?
N1 C5 1.367(9) . ?
C1 C2 1.400(11) . ?
C1 H1B 0.9300 . ?
O2 C10 1.246(9) . ?
N2 C10 1.316(10) . ?
N2 C6 1.403(9) . ?
C2 C3 1.366(12) . ?
C2 H2A 0.9300 . ?
N3 C18 1.446(9) . ?
N3 C11 1.488(10) . ?
N3 C12 1.494(9) . ?
C3 C4 1.397(11) . ?
C3 H3B 0.9300 . ?
N4 C13 1.352(9) . ?
N4 C17 1.358(10) . ?
C4 C9 1.367(11) . ?
C4 C5 1.417(10) . ?
O5 O6A 1.76(2) . ?
N5 C23 1.322(9) . ?
N5 C19 1.364(9) . ?
C5 C6 1.428(10) . ?
C6 C7 1.359(10) . ?
C7 C8 1.404(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.367(12) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.514(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.518(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.354(11) . ?
C14 C15 1.394(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.353(13) . ?
C15 H15A 0.9300 . ?
C16 C17 1.372(12) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.505(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.392(11) . ?
C20 C21 1.374(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.380(12) . ?
C21 H21A 0.9300 . ?
C22 C23 1.359(12) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
O6A O6B 1.67(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 Ni1 N1 80.5(2) . . ?
N2 Ni1 N5 90.1(2) . . ?
N1 Ni1 N5 97.3(2) . . ?
N2 Ni1 N4 95.7(2) . . ?
N1 Ni1 N4 101.8(2) . . ?
N5 Ni1 N4 160.7(2) . . ?
N2 Ni1 O1 176.7(2) . . ?
N1 Ni1 O1 97.5(2) . . ?
N5 Ni1 O1 87.7(2) . . ?
N4 Ni1 O1 87.2(2) . . ?
N2 Ni1 N3 83.1(2) . . ?
N1 Ni1 N3 163.5(2) . . ?
N5 Ni1 N3 81.5(2) . . ?
N4 Ni1 N3 80.9(2) . . ?
O1 Ni1 N3 98.9(2) . . ?
O5 Cl1 O4 93.2(10) . . ?
O5 Cl1 O6B 142.5(10) . . ?
O4 Cl1 O6B 87.5(13) . . ?
O5 Cl1 O3 111.0(7) . . ?
O4 Cl1 O3 112.5(7) . . ?
O6B Cl1 O3 103.1(9) . . ?
O5 Cl1 O6A 80.0(11) . . ?
O4 Cl1 O6A 135.6(9) . . ?
O6B Cl1 O6A 73.8(13) . . ?
O3 Cl1 O6A 110.8(6) . . ?
C1 N1 C5 119.2(6) . . ?
C1 N1 Ni1 128.9(5) . . ?
C5 N1 Ni1 111.6(5) . . ?
N1 C1 C2 123.3(8) . . ?
N1 C1 H1B 118.4 . . ?
C2 C1 H1B 118.4 . . ?
C10 N2 C6 125.0(7) . . ?
C10 N2 Ni1 118.8(5) . . ?
C6 N2 Ni1 116.2(5) . . ?
C3 C2 C1 118.8(8) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C18 N3 C11 112.8(6) . . ?
C18 N3 C12 112.9(6) . . ?
C11 N3 C12 110.1(6) . . ?
C18 N3 Ni1 106.7(4) . . ?
C11 N3 Ni1 107.0(4) . . ?
C12 N3 Ni1 106.9(4) . . ?
C2 C3 C4 119.9(7) . . ?
C2 C3 H3B 120.0 . . ?
C4 C3 H3B 120.0 . . ?
C13 N4 C17 118.2(7) . . ?
C13 N4 Ni1 113.9(5) . . ?
C17 N4 Ni1 127.7(6) . . ?
C9 C4 C3 124.0(7) . . ?
C9 C4 C5 118.4(7) . . ?
C3 C4 C5 117.6(7) . . ?
Cl1 O5 O6A 53.2(8) . . ?
C23 N5 C19 117.4(6) . . ?
C23 N5 Ni1 129.9(5) . . ?
C19 N5 Ni1 111.9(5) . . ?
N1 C5 C4 121.3(7) . . ?
N1 C5 C6 118.7(6) . . ?
C4 C5 C6 120.1(7) . . ?
C7 C6 N2 127.9(7) . . ?
C7 C6 C5 119.3(6) . . ?
N2 C6 C5 112.8(6) . . ?
C6 C7 C8 119.7(8) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C9 C8 C7 121.0(8) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C4 C9 C8 121.4(7) . . ?
C4 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
O2 C10 N2 128.1(7) . . ?
O2 C10 C11 117.8(7) . . ?
N2 C10 C11 114.1(7) . . ?
N3 C11 C10 116.7(6) . . ?
N3 C11 H11A 108.1 . . ?
C10 C11 H11A 108.1 . . ?
N3 C11 H11B 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
N3 C12 C13 110.2(6) . . ?
N3 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 C14 121.5(7) . . ?
N4 C13 C12 115.6(7) . . ?
C14 C13 C12 122.8(7) . . ?
C13 C14 C15 119.5(9) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C16 C15 C14 119.6(9) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C15 C16 C17 118.7(9) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
N4 C17 C16 122.3(8) . . ?
N4 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
N3 C18 C19 111.2(6) . . ?
N3 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N5 C19 C20 121.1(7) . . ?
N5 C19 C18 115.9(6) . . ?
C20 C19 C18 123.0(7) . . ?
C21 C20 C19 119.9(7) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 118.0(8) . . ?
C20 C21 H21A 121.0 . . ?
C22 C21 H21A 121.0 . . ?
C23 C22 C21 119.3(8) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
N5 C23 C22 124.2(8) . . ?
N5 C23 H23A 117.9 . . ?
C22 C23 H23A 117.9 . . ?
Cl1 O6A O6B 50.9(8) . . ?
Cl1 O6A O5 46.8(7) . . ?
O6B O6A O5 94.1(12) . . ?
Cl1 O6B O6A 55.3(9) . . ?

_refine_diff_density_max         1.446
_refine_diff_density_min         -2.265
_refine_diff_density_rms         0.184

