# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_T
_database_code_depnum_ccdc_archive 'CCDC 2206185'
loop_
_audit_author_name
_audit_author_address
Nibptn
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H25 N5 Ni O, 2(Cl O4), H2 O'
_chemical_formula_sum            'C16 H27 Cl2 N5 Ni O10'
_chemical_formula_weight         579.03

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'
N N 0.0061 0.0033 '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'
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                   8.5418(9)
_cell_length_b                   10.8038(10)
_cell_length_c                   26.763(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.943(4)
_cell_angle_gamma                90
_cell_volume                     2466.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    9761
_cell_measurement_theta_min      2.543
_cell_measurement_theta_max      25.026

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.062
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'bruker apexiii ccd detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94397
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.033
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4383
_reflns_number_gt                3916
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0966P)²+1.9762P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0013(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4383
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Ni1 Ni 0.24813(5) 0.31728(4) 0.61799(2) 0.04713(19) Uani 1 1 d . . . . .
Cl1 Cl 0.59242(12) 0.31248(10) 0.77926(4) 0.0690(3) Uani 1 1 d . . . . .
Cl2 Cl 0.75842(12) 0.23343(11) 0.52630(4) 0.0741(3) Uani 1 1 d . . . . .
N5 N 0.2751(3) 0.3032(2) 0.54158(10) 0.0501(6) Uani 1 1 d . . . . .
N1 N 0.3343(3) 0.4930(3) 0.63338(10) 0.0532(6) Uani 1 1 d . . . . .
O1 O 0.4786(3) 0.2422(3) 0.62906(11) 0.0795(9) Uani 1 1 d . . . . .
H1A H 0.528486 0.249470 0.602008 0.119 Uiso 1 1 d R U . . .
H1B H 0.472488 0.163406 0.633721 0.119 Uiso 1 1 d R U . . .
N3 N 0.1849(4) 0.2818(3) 0.69185(12) 0.0624(7) Uani 1 1 d . . . . .
H3A H 0.278014 0.288092 0.714679 0.075 Uiso 1 1 calc R U . . .
N2 N 0.0364(3) 0.4191(3) 0.61295(11) 0.0588(7) Uani 1 1 d . . . . .
H2 H -0.030069 0.386325 0.585091 0.071 Uiso 1 1 calc R U . . .
N4 N 0.1526(4) 0.1441(3) 0.60519(13) 0.0678(8) Uani 1 1 d . . . . .
H4A H 0.039941 0.154972 0.597596 0.081 Uiso 1 1 calc R U . . .
O6 O 0.4490(4) 0.3651(4) 0.76447(14) 0.1102(13) Uani 1 1 d . . . . .
C16 C 0.3078(4) 0.3941(3) 0.50937(13) 0.0577(8) Uani 1 1 d . . . . .
H16 H 0.326919 0.473462 0.521643 0.069 Uiso 1 1 calc R U . . .
C1 C 0.2307(5) 0.5846(3) 0.62552(13) 0.0607(9) Uani 1 1 d . . . . .
C12 C 0.2481(5) 0.1898(3) 0.52350(14) 0.0583(9) Uani 1 1 d . . . . .
C5 C 0.4752(5) 0.5204(4) 0.65497(14) 0.0693(10) Uani 1 1 d . . . . .
H5 H 0.547007 0.456890 0.661165 0.083 Uiso 1 1 calc R U . . .
C8 C 0.0724(5) 0.3794(4) 0.70378(15) 0.0701(10) Uani 1 1 d . . . . .
H8A H 0.128297 0.455762 0.711547 0.084 Uiso 1 1 calc R U . . .
H8B H 0.016595 0.355450 0.732922 0.084 Uiso 1 1 calc R U . . .
C6 C 0.0737(5) 0.5483(4) 0.60231(16) 0.0704(10) Uani 1 1 d . . . . .
H6A H -0.006417 0.601408 0.615172 0.085 Uiso 1 1 calc R U . . .
H6B H 0.073660 0.560215 0.566391 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3139(5) 0.3730(4) 0.45901(14) 0.0696(10) Uani 1 1 d . . . . .
H15 H 0.337526 0.437315 0.437560 0.084 Uiso 1 1 calc R U . . .
C7 C -0.0434(5) 0.4000(5) 0.65970(16) 0.0734(11) Uani 1 1 d . . . . .
H7A H -0.112199 0.328757 0.656025 0.088 Uiso 1 1 calc R U . . .
H7B H -0.107544 0.471775 0.666165 0.088 Uiso 1 1 calc R U . . .
C11 C 0.2192(6) 0.0897(4) 0.56130(16) 0.0765(11) Uani 1 1 d . . . . .
H11A H 0.147544 0.028529 0.546593 0.092 Uiso 1 1 calc R U . . .
H11B H 0.317037 0.048516 0.570931 0.092 Uiso 1 1 calc R U . . .
C10 C 0.1711(7) 0.0749(4) 0.65213(18) 0.0857(13) Uani 1 1 d . . . . .
H10A H 0.279979 0.051365 0.658245 0.103 Uiso 1 1 calc R U . . .
H10B H 0.108319 0.000126 0.649988 0.103 Uiso 1 1 calc R U . . .
C14 C 0.2852(6) 0.2585(5) 0.44077(15) 0.0796(12) Uani 1 1 d . . . . .
H14 H 0.287559 0.243551 0.406589 0.095 Uiso 1 1 calc R U . . .
C4 C 0.5168(7) 0.6384(6) 0.66817(18) 0.0982(18) Uani 1 1 d . . . . .
H4 H 0.614904 0.654354 0.683479 0.118 Uiso 1 1 calc R U . . .
O3 O 0.7027(6) 0.3372(6) 0.7458(2) 0.158(2) Uani 1 1 d . . . . .
C2 C 0.2681(8) 0.7071(4) 0.6380(2) 0.0914(15) Uani 1 1 d . . . . .
H2A H 0.194875 0.769884 0.632273 0.110 Uiso 1 1 calc R U . . .
O5 O 0.6378(6) 0.3534(6) 0.82761(16) 0.157(2) Uani 1 1 d . . . . .
C13 C 0.2525(6) 0.1635(4) 0.47305(16) 0.0754(11) Uani 1 1 d . . . . .
H13 H 0.233823 0.083695 0.461163 0.090 Uiso 1 1 calc R U . . .
C9 C 0.1195(7) 0.1547(4) 0.69423(18) 0.0851(13) Uani 1 1 d . . . . .
H9A H 0.005944 0.159213 0.692751 0.102 Uiso 1 1 calc R U . . .
H9B H 0.153177 0.117084 0.725889 0.102 Uiso 1 1 calc R U . . .
O2 O 0.5926(8) 0.0523(5) 0.6875(2) 0.155(2) Uani 1 1 d G . . . .
H2B H 0.633699 0.001685 0.667090 0.233 Uiso 1 1 d G U . . .
H2C H 0.658978 0.112006 0.690601 0.233 Uiso 1 1 d G U . . .
O10 O 0.6746(9) 0.3203(5) 0.5527(3) 0.173(3) Uani 1 1 d . . . . .
C3 C 0.4129(9) 0.7332(6) 0.6587(2) 0.110(2) Uani 1 1 d . . . . .
H3 H 0.441166 0.814432 0.666337 0.131 Uiso 1 1 calc R U . . .
O8 O 0.8859(7) 0.3093(8) 0.5134(2) 0.188(3) Uani 1 1 d . . . . .
O7 O 0.8232(10) 0.1465(6) 0.5579(4) 0.225(4) Uani 1 1 d . . . . .
O4 O 0.5703(10) 0.1838(5) 0.7820(3) 0.189(3) Uani 1 1 d . . . . .
O9 O 0.6631(11) 0.1812(9) 0.4946(5) 0.297(7) 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
Ni1 N4 2.063(3) . ?
Ni1 N1 2.070(3) . ?
Ni1 N5 2.075(3) . ?
Ni1 N3 2.111(3) . ?
Ni1 N2 2.115(3) . ?
Ni1 O1 2.136(3) . ?
Cl1 O3 1.359(4) . ?
Cl1 O6 1.390(4) . ?
Cl1 O5 1.403(5) . ?
Cl1 O4 1.405(5) . ?
Cl2 O9 1.276(6) . ?
Cl2 O7 1.361(6) . ?
Cl2 O10 1.394(5) . ?
Cl2 O8 1.420(6) . ?
N5 C12 1.332(4) . ?
N5 C16 1.345(4) . ?
N1 C1 1.336(5) . ?
N1 C5 1.341(5) . ?
O1 H1A 0.8624 . ?
O1 H1B 0.8623 . ?
N3 C8 1.473(5) . ?
N3 C9 1.485(6) . ?
N3 H3A 0.9800 . ?
N2 C6 1.463(5) . ?
N2 C7 1.470(5) . ?
N2 H2 0.9800 . ?
N4 C11 1.455(5) . ?
N4 C10 1.463(5) . ?
N4 H4A 0.9800 . ?
C16 C15 1.371(5) . ?
C16 H16 0.9300 . ?
C1 C2 1.399(6) . ?
C1 C6 1.500(6) . ?
C12 C13 1.382(6) . ?
C12 C11 1.510(6) . ?
C5 C4 1.365(7) . ?
C5 H5 0.9300 . ?
C8 C7 1.517(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C15 C14 1.348(7) . ?
C15 H15 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 C9 1.503(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 C13 1.379(7) . ?
C14 H14 0.9300 . ?
C4 C3 1.370(9) . ?
C4 H4 0.9300 . ?
C2 C3 1.358(9) . ?
C2 H2A 0.9300 . ?
C13 H13 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O2 H2B 0.8598 . ?
O2 H2C 0.8600 . ?
C3 H3 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
N4 Ni1 N1 176.89(12) . . ?
N4 Ni1 N5 80.37(12) . . ?
N1 Ni1 N5 101.96(11) . . ?
N4 Ni1 N3 82.68(13) . . ?
N1 Ni1 N3 94.92(12) . . ?
N5 Ni1 N3 162.96(13) . . ?
N4 Ni1 N2 97.56(13) . . ?
N1 Ni1 N2 80.19(12) . . ?
N5 Ni1 N2 96.49(11) . . ?
N3 Ni1 N2 83.99(12) . . ?
N4 Ni1 O1 91.87(14) . . ?
N1 Ni1 O1 90.29(12) . . ?
N5 Ni1 O1 87.75(11) . . ?
N3 Ni1 O1 94.55(12) . . ?
N2 Ni1 O1 170.19(13) . . ?
O3 Cl1 O6 111.2(3) . . ?
O3 Cl1 O5 112.2(4) . . ?
O6 Cl1 O5 109.3(3) . . ?
O3 Cl1 O4 109.2(4) . . ?
O6 Cl1 O4 107.5(4) . . ?
O5 Cl1 O4 107.2(5) . . ?
O9 Cl2 O7 109.4(6) . . ?
O9 Cl2 O10 107.9(6) . . ?
O7 Cl2 O10 110.7(6) . . ?
O9 Cl2 O8 124.4(8) . . ?
O7 Cl2 O8 104.9(5) . . ?
O10 Cl2 O8 98.9(4) . . ?
C12 N5 C16 118.4(3) . . ?
C12 N5 Ni1 113.5(2) . . ?
C16 N5 Ni1 127.9(2) . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Ni1 114.9(2) . . ?
C5 N1 Ni1 126.2(3) . . ?
Ni1 O1 H1A 109.9 . . ?
Ni1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.3 . . ?
C8 N3 C9 113.7(3) . . ?
C8 N3 Ni1 105.9(2) . . ?
C9 N3 Ni1 108.8(3) . . ?
C8 N3 H3A 109.4 . . ?
C9 N3 H3A 109.4 . . ?
Ni1 N3 H3A 109.4 . . ?
C6 N2 C7 114.5(3) . . ?
C6 N2 Ni1 108.3(2) . . ?
C7 N2 Ni1 107.8(2) . . ?
C6 N2 H2 108.7 . . ?
C7 N2 H2 108.7 . . ?
Ni1 N2 H2 108.7 . . ?
C11 N4 C10 117.2(4) . . ?
C11 N4 Ni1 109.4(2) . . ?
C10 N4 Ni1 107.2(3) . . ?
C11 N4 H4A 107.5 . . ?
C10 N4 H4A 107.5 . . ?
Ni1 N4 H4A 107.5 . . ?
N5 C16 C15 121.9(4) . . ?
N5 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
N1 C1 C2 121.4(4) . . ?
N1 C1 C6 116.2(3) . . ?
C2 C1 C6 122.3(4) . . ?
N5 C12 C13 122.1(4) . . ?
N5 C12 C11 116.5(3) . . ?
C13 C12 C11 121.4(3) . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N3 C8 C7 110.1(3) . . ?
N3 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
N2 C6 C1 111.6(3) . . ?
N2 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N2 C7 C8 111.7(3) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N4 C11 C12 109.6(3) . . ?
N4 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N4 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N4 C10 C9 109.1(4) . . ?
N4 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
N4 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
N3 C9 C10 111.9(3) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
H2B O2 H2C 104.5 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N5 C16 C15 0.1(5) . . . . ?
Ni1 N5 C16 C15 -176.3(3) . . . . ?
C5 N1 C1 C2 1.8(5) . . . . ?
Ni1 N1 C1 C2 174.8(3) . . . . ?
C5 N1 C1 C6 -178.7(3) . . . . ?
Ni1 N1 C1 C6 -5.6(4) . . . . ?
C16 N5 C12 C13 -0.2(6) . . . . ?
Ni1 N5 C12 C13 176.7(3) . . . . ?
C16 N5 C12 C11 177.3(3) . . . . ?
Ni1 N5 C12 C11 -5.8(4) . . . . ?
C1 N1 C5 C4 -1.3(5) . . . . ?
Ni1 N1 C5 C4 -173.5(3) . . . . ?
C9 N3 C8 C7 -76.5(4) . . . . ?
Ni1 N3 C8 C7 43.0(4) . . . . ?
C7 N2 C6 C1 88.3(4) . . . . ?
Ni1 N2 C6 C1 -31.9(4) . . . . ?
N1 C1 C6 N2 25.9(5) . . . . ?
C2 C1 C6 N2 -154.5(4) . . . . ?
N5 C16 C15 C14 0.5(6) . . . . ?
C6 N2 C7 C8 -89.8(4) . . . . ?
Ni1 N2 C7 C8 30.8(4) . . . . ?
N3 C8 C7 N2 -51.2(5) . . . . ?
C10 N4 C11 C12 -157.3(4) . . . . ?
Ni1 N4 C11 C12 -35.1(4) . . . . ?
N5 C12 C11 N4 27.6(5) . . . . ?
C13 C12 C11 N4 -154.9(4) . . . . ?
C11 N4 C10 C9 170.6(4) . . . . ?
Ni1 N4 C10 C9 47.2(5) . . . . ?
C16 C15 C14 C13 -0.9(7) . . . . ?
N1 C5 C4 C3 -0.8(7) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
C6 C1 C2 C3 -179.7(4) . . . . ?
C15 C14 C13 C12 0.8(7) . . . . ?
N5 C12 C13 C14 -0.3(7) . . . . ?
C11 C12 C13 C14 -177.6(4) . . . . ?
C8 N3 C9 C10 139.2(4) . . . . ?
Ni1 N3 C9 C10 21.4(5) . . . . ?
N4 C10 C9 N3 -46.2(6) . . . . ?
C1 C2 C3 C4 -2.0(8) . . . . ?
C5 C4 C3 C2 2.5(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A Cl2 0.86 2.90 3.736(3) 164.4 . yes
O1 H1A O10 0.86 2.01 2.837(7) 159.2 . yes
O1 H1B O2 0.86 2.10 2.729(6) 129.2 . yes
N3 H3A O6 0.98 2.10 3.037(5) 160.0 . yes
N2 H2 Cl2 0.98 2.86 3.805(3) 162.3 1_455 yes
N2 H2 O8 0.98 2.18 3.132(8) 163.7 1_455 yes
N4 H4A O7 0.98 2.09 3.026(8) 159.2 1_455 yes
C5 H5 O1 0.93 2.53 3.086(6) 118.5 . yes
C6 H6B O8 0.97 2.60 3.491(7) 153.4 3_666 yes
C15 H15 O10 0.93 2.63 3.330(7) 132.1 3_666 yes
C13 H13 O7 0.93 2.58 3.503(8) 171.3 3_656 yes

_refine_diff_density_max         0.673
_refine_diff_density_min         -0.481
_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_t
_database_code_depnum_ccdc_archive 'CCDC 2206187'
loop_
_audit_author_name
_audit_author_address
Nimbptn
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2022-11-21 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         'C19 H28 N6 Ni, 2(Cl O4)'
_chemical_formula_sum            'C19 H28 Cl2 N6 Ni O8'
_chemical_formula_weight         598.08

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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                   9.414(3)
_cell_length_b                   11.334(3)
_cell_length_c                   13.582(3)
_cell_angle_alpha                86.743(9)
_cell_angle_beta                 73.749(10)
_cell_angle_gamma                66.423(9)
_cell_volume                     1272.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5536
_cell_measurement_theta_min      2.457
_cell_measurement_theta_max      22.609

_exptl_crystal_description       rod
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.028
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker apexIII CCD detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37608
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         25.077
_diffrn_reflns_theta_full        25.077
_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             4505
_reflns_number_gt                3453
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1006P)²+1.4360P] 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         4505
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1850
_refine_ls_wR_factor_gt          0.1664
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.56128(7) 0.27186(6) 0.75732(4) 0.0556(2) Uani 1 1 d . . . . .
Cl1 Cl 0.24936(15) 0.22740(13) 0.43895(10) 0.0682(4) Uani 1 1 d . . . . .
Cl2 Cl 0.95562(17) 0.27912(16) 0.93079(12) 0.0820(4) Uani 1 1 d . . . . .
N1 N 0.3603(4) 0.4323(4) 0.7474(3) 0.0552(9) Uani 1 1 d . . . . .
N5 N 0.4900(5) 0.2389(4) 0.9122(3) 0.0603(10) Uani 1 1 d . . . . .
N6 N 0.4624(6) 0.1451(4) 0.7262(3) 0.0737(12) Uani 1 1 d . . . . .
N2 N 0.6372(5) 0.4176(5) 0.7822(3) 0.0724(12) Uani 1 1 d . . . . .
H2 H 0.694768 0.391601 0.835054 0.087 Uiso 1 1 calc R U . . .
N3 N 0.7035(6) 0.2656(4) 0.6033(3) 0.0763(12) Uani 1 1 d . . . . .
C12 C 0.5994(7) 0.1356(5) 0.9405(4) 0.0653(13) Uani 1 1 d . . . . .
O5 O 0.7893(6) 0.3156(7) 0.9645(4) 0.133(2) Uani 1 1 d . . . . .
C1 C 0.3556(6) 0.5449(5) 0.7789(4) 0.0611(11) Uani 1 1 d . . . . .
C5 C 0.2409(6) 0.4375(5) 0.7098(4) 0.0666(13) Uani 1 1 d . . . . .
H5 H 0.242941 0.360434 0.687905 0.080 Uiso 1 1 calc R U . . .
C00D C 0.3962(7) 0.0859(5) 0.7158(4) 0.0673(13) Uani 1 1 d . . . . .
N4 N 0.7699(6) 0.1210(6) 0.7713(4) 0.110(2) Uani 1 1 d . . . . .
H4A H 0.824636 0.169997 0.790330 0.132 Uiso 1 1 calc R U . . .
O6 O 1.0013(7) 0.2572(7) 0.8220(4) 0.136(2) Uani 1 1 d . . . . .
C6 C 0.4909(7) 0.5348(6) 0.8208(5) 0.0821(16) Uani 1 1 d . . . . .
H6A H 0.516571 0.609414 0.802741 0.098 Uiso 1 1 calc R U . . .
H6B H 0.455494 0.536105 0.895130 0.098 Uiso 1 1 calc R U . . .
C2 C 0.2330(8) 0.6599(5) 0.7744(5) 0.0818(17) Uani 1 1 d . . . . .
H2A H 0.231690 0.736423 0.797001 0.098 Uiso 1 1 calc R U . . .
C4 C 0.1168(7) 0.5492(6) 0.7018(5) 0.0800(16) Uani 1 1 d . . . . .
H4 H 0.037742 0.548641 0.673604 0.096 Uiso 1 1 calc R U . . .
C11 C 0.7460(8) 0.0578(5) 0.8582(4) 0.0818(16) Uani 1 1 d . . . . .
H11A H 0.839531 0.032949 0.884062 0.098 Uiso 1 1 calc R U . . .
H11B H 0.736967 -0.020517 0.841466 0.098 Uiso 1 1 calc R U . . .
O1 O 0.3810(7) 0.2569(6) 0.3863(6) 0.149(2) Uani 1 1 d . . . . .
C13 C 0.5753(10) 0.1016(7) 1.0416(5) 0.0890(19) Uani 1 1 d . . . . .
H13 H 0.651879 0.029126 1.060342 0.107 Uiso 1 1 calc R U . . .
C7 C 0.7494(7) 0.4313(7) 0.6851(5) 0.0868(17) Uani 1 1 d . . . . .
H7A H 0.859872 0.378683 0.685074 0.104 Uiso 1 1 calc R U . . .
H7B H 0.736918 0.520463 0.680754 0.104 Uiso 1 1 calc R U . . .
C16 C 0.3530(7) 0.3112(6) 0.9824(4) 0.0785(15) Uani 1 1 d . . . . .
H16 H 0.276948 0.382789 0.962295 0.094 Uiso 1 1 calc R U . . .
C8 C 0.7157(8) 0.3899(6) 0.5923(4) 0.0825(16) Uani 1 1 d . . . . .
H8A H 0.615565 0.454487 0.583432 0.099 Uiso 1 1 calc R U . . .
H8B H 0.801770 0.384839 0.531206 0.099 Uiso 1 1 calc R U . . .
C00P C 0.3089(8) 0.0108(6) 0.7029(5) 0.0878(17) Uani 1 1 d . . . . .
H00A H 0.252413 0.047403 0.652371 0.132 Uiso 1 1 calc R U . . .
H00B H 0.232810 0.011540 0.767174 0.132 Uiso 1 1 calc R U . . .
H00C H 0.383562 -0.076371 0.680595 0.132 Uiso 1 1 calc R U . . .
C14 C 0.4360(11) 0.1770(8) 1.1134(5) 0.099(2) Uani 1 1 d . . . . .
H14 H 0.418999 0.156749 1.181871 0.119 Uiso 1 1 calc R U . . .
C10 C 0.8697(7) 0.0737(6) 0.6737(5) 0.0824(16) Uani 1 1 d . . . . .
H10A H 0.844642 0.005416 0.653047 0.099 Uiso 1 1 calc R U . . .
H10B H 0.979891 0.034187 0.678249 0.099 Uiso 1 1 calc R U . . .
C3 C 0.1116(7) 0.6617(6) 0.7362(5) 0.0869(18) Uani 1 1 d . . . . .
H3 H 0.026347 0.739268 0.733932 0.104 Uiso 1 1 calc R U . . .
C15 C 0.3228(9) 0.2809(8) 1.0852(5) 0.093(2) Uani 1 1 d . . . . .
H15 H 0.227080 0.330923 1.133314 0.112 Uiso 1 1 calc R U . . .
C17 C 0.6318(11) 0.2468(8) 0.5239(4) 0.112(3) Uani 1 1 d . . . . .
H17A H 0.627866 0.163270 0.528462 0.169 Uiso 1 1 calc R U . . .
H17B H 0.696725 0.252898 0.456964 0.169 Uiso 1 1 calc R U . . .
H17C H 0.524338 0.312144 0.535186 0.169 Uiso 1 1 calc R U . . .
O3 O 0.1399(9) 0.3211(8) 0.5076(7) 0.224(5) Uani 1 1 d . . . . .
C9 C 0.8659(9) 0.1588(7) 0.5946(6) 0.127(3) Uani 1 1 d . . . . .
H9A H 0.901680 0.109880 0.529603 0.153 Uiso 1 1 calc R U . . .
H9B H 0.942216 0.196656 0.593512 0.153 Uiso 1 1 calc R U . . .
O8 O 0.9856(10) 0.3826(8) 0.9577(8) 0.204(4) Uani 1 1 d . . . . .
O4 O 0.1849(10) 0.2058(10) 0.3681(6) 0.196(4) Uani 1 1 d . . . . .
O2 O 0.3053(12) 0.1103(8) 0.4790(7) 0.215(4) Uani 1 1 d . . . . .
O7 O 1.0388(13) 0.1760(9) 0.9732(8) 0.246(5) 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
Ni1 N1 2.066(4) . ?
Ni1 N4 2.074(5) . ?
Ni1 N5 2.082(4) . ?
Ni1 N6 2.114(5) . ?
Ni1 N2 2.121(4) . ?
Ni1 N3 2.133(4) . ?
Cl1 O3 1.326(6) . ?
Cl1 O4 1.352(6) . ?
Cl1 O2 1.362(6) . ?
Cl1 O1 1.402(6) . ?
Cl2 O7 1.325(7) . ?
Cl2 O5 1.391(5) . ?
Cl2 O8 1.400(7) . ?
Cl2 O6 1.425(5) . ?
N1 C5 1.339(6) . ?
N1 C1 1.349(6) . ?
N5 C12 1.336(6) . ?
N5 C16 1.341(7) . ?
N6 C00D 1.120(7) . ?
N2 C6 1.465(7) . ?
N2 C7 1.485(7) . ?
N2 H2 0.9800 . ?
N3 C8 1.454(7) . ?
N3 C17 1.487(8) . ?
N3 C9 1.500(8) . ?
C12 C13 1.386(7) . ?
C12 C11 1.485(8) . ?
C1 C2 1.365(8) . ?
C1 C6 1.496(7) . ?
C5 C4 1.361(7) . ?
C5 H5 0.9300 . ?
C00D C00P 1.444(8) . ?
N4 C11 1.357(7) . ?
N4 C10 1.382(8) . ?
N4 H4A 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 C3 1.375(9) . ?
C2 H2A 0.9300 . ?
C4 C3 1.360(9) . ?
C4 H4 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.373(10) . ?
C13 H13 0.9300 . ?
C7 C8 1.523(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C16 C15 1.396(8) . ?
C16 H16 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C00P H00A 0.9600 . ?
C00P H00B 0.9600 . ?
C00P H00C 0.9600 . ?
C14 C15 1.358(10) . ?
C14 H14 0.9300 . ?
C10 C9 1.400(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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 Ni1 N4 175.3(2) . . ?
N1 Ni1 N5 100.26(16) . . ?
N4 Ni1 N5 79.35(19) . . ?
N1 Ni1 N6 92.09(16) . . ?
N4 Ni1 N6 92.6(3) . . ?
N5 Ni1 N6 87.84(16) . . ?
N1 Ni1 N2 80.90(16) . . ?
N4 Ni1 N2 94.4(2) . . ?
N5 Ni1 N2 95.05(16) . . ?
N6 Ni1 N2 172.79(17) . . ?
N1 Ni1 N3 96.67(17) . . ?
N4 Ni1 N3 83.45(19) . . ?
N5 Ni1 N3 162.59(18) . . ?
N6 Ni1 N3 95.64(18) . . ?
N2 Ni1 N3 83.57(18) . . ?
O3 Cl1 O4 110.9(6) . . ?
O3 Cl1 O2 113.9(7) . . ?
O4 Cl1 O2 103.1(6) . . ?
O3 Cl1 O1 112.0(4) . . ?
O4 Cl1 O1 107.5(5) . . ?
O2 Cl1 O1 108.9(5) . . ?
O7 Cl2 O5 114.1(6) . . ?
O7 Cl2 O8 107.7(7) . . ?
O5 Cl2 O8 106.8(5) . . ?
O7 Cl2 O6 110.7(5) . . ?
O5 Cl2 O6 106.5(3) . . ?
O8 Cl2 O6 110.9(5) . . ?
C5 N1 C1 117.5(4) . . ?
C5 N1 Ni1 127.9(3) . . ?
C1 N1 Ni1 114.6(3) . . ?
C12 N5 C16 119.7(5) . . ?
C12 N5 Ni1 113.3(3) . . ?
C16 N5 Ni1 126.9(4) . . ?
C00D N6 Ni1 173.2(5) . . ?
C6 N2 C7 114.3(5) . . ?
C6 N2 Ni1 106.9(3) . . ?
C7 N2 Ni1 108.9(4) . . ?
C6 N2 H2 108.9 . . ?
C7 N2 H2 108.9 . . ?
Ni1 N2 H2 108.9 . . ?
C8 N3 C17 108.8(5) . . ?
C8 N3 C9 110.8(5) . . ?
C17 N3 C9 111.4(6) . . ?
C8 N3 Ni1 105.4(3) . . ?
C17 N3 Ni1 114.0(4) . . ?
C9 N3 Ni1 106.2(4) . . ?
N5 C12 C13 121.4(6) . . ?
N5 C12 C11 116.9(4) . . ?
C13 C12 C11 121.7(5) . . ?
N1 C1 C2 121.7(5) . . ?
N1 C1 C6 115.7(5) . . ?
C2 C1 C6 122.6(5) . . ?
N1 C5 C4 123.7(5) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N6 C00D C00P 179.3(6) . . ?
C11 N4 C10 129.8(6) . . ?
C11 N4 Ni1 113.3(4) . . ?
C10 N4 Ni1 108.1(4) . . ?
C11 N4 H4A 99.8 . . ?
C10 N4 H4A 99.8 . . ?
Ni1 N4 H4A 99.8 . . ?
N2 C6 C1 113.2(4) . . ?
N2 C6 H6A 108.9 . . ?
C1 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N4 C11 C12 113.4(5) . . ?
N4 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N4 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C14 C13 C12 118.6(6) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N2 C7 C8 110.9(4) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N5 C16 C15 121.1(6) . . ?
N5 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
N3 C8 C7 112.1(5) . . ?
N3 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C00D C00P H00A 109.5 . . ?
C00D C00P H00B 109.5 . . ?
H00A C00P H00B 109.5 . . ?
C00D C00P H00C 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N4 C10 C9 118.8(5) . . ?
N4 C10 H10A 107.6 . . ?
C9 C10 H10A 107.6 . . ?
N4 C10 H10B 107.6 . . ?
C9 C10 H10B 107.6 . . ?
H10A C10 H10B 107.0 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C14 C15 C16 118.7(6) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C9 N3 114.8(5) . . ?
C10 C9 H9A 108.6 . . ?
N3 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
N3 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 N5 C12 C13 -0.5(7) . . . . ?
Ni1 N5 C12 C13 177.6(4) . . . . ?
C16 N5 C12 C11 178.3(5) . . . . ?
Ni1 N5 C12 C11 -3.7(5) . . . . ?
C5 N1 C1 C2 1.0(7) . . . . ?
Ni1 N1 C1 C2 178.1(4) . . . . ?
C5 N1 C1 C6 179.8(5) . . . . ?
Ni1 N1 C1 C6 -3.1(5) . . . . ?
C1 N1 C5 C4 0.0(8) . . . . ?
Ni1 N1 C5 C4 -176.6(4) . . . . ?
C7 N2 C6 C1 88.7(6) . . . . ?
Ni1 N2 C6 C1 -31.9(6) . . . . ?
N1 C1 C6 N2 24.5(7) . . . . ?
C2 C1 C6 N2 -156.7(5) . . . . ?
N1 C1 C2 C3 -0.5(8) . . . . ?
C6 C1 C2 C3 -179.2(5) . . . . ?
N1 C5 C4 C3 -1.6(9) . . . . ?
C10 N4 C11 C12 -164.9(7) . . . . ?
Ni1 N4 C11 C12 -21.7(7) . . . . ?
N5 C12 C11 N4 17.1(8) . . . . ?
C13 C12 C11 N4 -164.1(6) . . . . ?
N5 C12 C13 C14 -0.5(8) . . . . ?
C11 C12 C13 C14 -179.2(5) . . . . ?
C6 N2 C7 C8 -93.0(6) . . . . ?
Ni1 N2 C7 C8 26.5(6) . . . . ?
C12 N5 C16 C15 0.3(8) . . . . ?
Ni1 N5 C16 C15 -177.4(4) . . . . ?
C17 N3 C8 C7 166.2(5) . . . . ?
C9 N3 C8 C7 -70.9(6) . . . . ?
Ni1 N3 C8 C7 43.5(6) . . . . ?
N2 C7 C8 N3 -48.7(7) . . . . ?
C12 C13 C14 C15 1.5(9) . . . . ?
C11 N4 C10 C9 176.4(8) . . . . ?
Ni1 N4 C10 C9 31.8(9) . . . . ?
C5 C4 C3 C2 2.2(9) . . . . ?
C1 C2 C3 C4 -1.2(9) . . . . ?
C13 C14 C15 C16 -1.7(9) . . . . ?
N5 C16 C15 C14 0.7(9) . . . . ?
N4 C10 C9 N3 -33.5(11) . . . . ?
C8 N3 C9 C10 129.9(7) . . . . ?
C17 N3 C9 C10 -108.8(8) . . . . ?
Ni1 N3 C9 C10 15.9(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 Cl2 0.98 2.91 3.844(5) 160.8 .
N2 H2 O5 0.98 2.17 3.138(7) 168.6 .
N2 H2 O6 0.98 2.63 3.358(7) 131.5 .
C5 H5 N6 0.93 2.63 3.167(7) 117.3 .
N4 H4A O6 0.98 2.39 3.354(10) 169.7 .
C6 H6B O5 0.97 2.56 3.320(8) 134.7 2_667
C7 H7A O6 0.97 2.60 3.358(9) 135.3 .
C7 H7B O1 0.97 2.55 3.428(9) 150.7 2_666
C00P H00A O2 0.96 2.39 3.187(11) 139.5 .
C00P H00C O1 0.96 2.32 3.248(9) 162.4 2_656
C10 H10A O4 0.97 2.56 3.506(12) 165.4 2_656

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.563
_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_T_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2206188'
loop_
_audit_author_name
_audit_author_address
Nitmbptn
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H27 N5 O Zn, 2(Cl O4)'
_chemical_formula_sum            'C17 H27 Cl2 N5 O9 Zn'
_chemical_formula_weight         581.70

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'
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'
Zn Zn 0.2839 1.4301 '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                   8.739(7)
_cell_length_b                   17.836(14)
_cell_length_c                   15.852(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.78(3)
_cell_angle_gamma                90
_cell_volume                     2427(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5394
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.284

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.289
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'bruker APEXIII CCD detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96721
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         25.151
_diffrn_reflns_theta_full        25.151
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             4280
_reflns_number_gt                3701
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0480P)²+2.0024P] 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         4280
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Zn1 Zn 0.27167(3) 0.37876(2) 0.26067(2) 0.04096(11) Uani 1 1 d . . . . .
O1 O 0.5210(2) 0.36579(11) 0.32688(14) 0.0586(5) Uani 1 1 d . . . . .
H1A H 0.526602 0.362308 0.381433 0.088 Uiso 1 1 d R U . . .
H1B H 0.571089 0.406263 0.320794 0.088 Uiso 1 1 d R U . . .
N1 N 0.3479(3) 0.40368(13) 0.14342(14) 0.0460(5) Uani 1 1 d . . . . .
N4 N 0.1995(3) 0.34400(13) 0.37596(14) 0.0505(5) Uani 1 1 d . . . . .
H4 H 0.085629 0.346764 0.367645 0.061 Uiso 1 1 calc R U . . .
N3 N 0.2355(3) 0.25760(12) 0.23177(15) 0.0482(5) Uani 1 1 d . . . . .
N2 N 0.0487(3) 0.38933(13) 0.17465(15) 0.0487(5) Uani 1 1 d . . . . .
H2 H -0.020854 0.418927 0.203460 0.058 Uiso 1 1 calc R U . . .
N5 N 0.2802(3) 0.48164(12) 0.32823(14) 0.0460(5) Uani 1 1 d . . . . .
C1 C 0.0705(4) 0.42936(17) 0.09748(19) 0.0566(7) Uani 1 1 d . . . . .
H1C H 0.055190 0.482592 0.105328 0.068 Uiso 1 1 calc R U . . .
H1D H -0.007338 0.412726 0.049250 0.068 Uiso 1 1 calc R U . . .
C7 C 0.2716(5) 0.5362(2) 0.4628(2) 0.0758(10) Uani 1 1 d . . . . .
H7 H 0.266215 0.530317 0.520440 0.091 Uiso 1 1 calc R U . . .
C8 C 0.2721(3) 0.47421(17) 0.41105(17) 0.0525(7) Uani 1 1 d . . . . .
C10 C 0.5264(4) 0.39931(19) 0.0474(2) 0.0676(9) Uani 1 1 d . . . . .
H10 H 0.627916 0.393375 0.038547 0.081 Uiso 1 1 calc R U . . .
C12 C 0.2481(4) 0.26473(17) 0.3880(2) 0.0588(7) Uani 1 1 d . . . . .
H12A H 0.208777 0.243212 0.435992 0.071 Uiso 1 1 calc R U . . .
H12B H 0.360864 0.261197 0.400040 0.071 Uiso 1 1 calc R U . . .
C13 C 0.4938(4) 0.39534(17) 0.1280(2) 0.0561(7) Uani 1 1 d . . . . .
H13 H 0.574885 0.386580 0.174020 0.067 Uiso 1 1 calc R U . . .
C19 C 0.2312(3) 0.41670(15) 0.07723(17) 0.0476(6) Uani 1 1 d . . . . .
C20 C 0.3741(4) 0.21796(17) 0.2133(3) 0.0682(9) Uani 1 1 d . . . . .
H20A H 0.413463 0.244006 0.168847 0.102 Uiso 1 1 calc R U . . .
H20B H 0.345805 0.167774 0.194743 0.102 Uiso 1 1 calc R U . . .
H20C H 0.452976 0.216342 0.264319 0.102 Uiso 1 1 calc R U . . .
C21 C 0.1827(4) 0.22313(17) 0.3065(2) 0.0586(7) Uani 1 1 d . . . . .
H21A H 0.216277 0.171230 0.311957 0.070 Uiso 1 1 calc R U . . .
H21B H 0.069846 0.223963 0.297273 0.070 Uiso 1 1 calc R U . . .
C22 C 0.2668(5) 0.39556(19) 0.44462(19) 0.0659(9) Uani 1 1 d . . . . .
H22A H 0.371475 0.379345 0.469499 0.079 Uiso 1 1 calc R U . . .
H22B H 0.204936 0.394644 0.489436 0.079 Uiso 1 1 calc R U . . .
C23 C 0.1090(3) 0.25592(17) 0.1547(2) 0.0562(7) Uani 1 1 d . . . . .
H23A H 0.062919 0.206278 0.148907 0.067 Uiso 1 1 calc R U . . .
H23B H 0.153069 0.265656 0.103977 0.067 Uiso 1 1 calc R U . . .
C26 C 0.2566(4) 0.42113(17) -0.00598(18) 0.0589(8) Uani 1 1 d . . . . .
H26 H 0.174222 0.429922 -0.051289 0.071 Uiso 1 1 calc R U . . .
C28 C -0.0164(3) 0.31306(18) 0.1598(2) 0.0569(7) Uani 1 1 d . . . . .
H28A H -0.092335 0.312375 0.106668 0.068 Uiso 1 1 calc R U . . .
H28B H -0.069611 0.299703 0.206183 0.068 Uiso 1 1 calc R U . . .
C29 C 0.2869(3) 0.55037(16) 0.2964(2) 0.0550(7) Uani 1 1 d . . . . .
H29 H 0.291946 0.555495 0.238559 0.066 Uiso 1 1 calc R U . . .
C31 C 0.2788(5) 0.6059(2) 0.4294(3) 0.0819(11) Uani 1 1 d . . . . .
H31 H 0.278571 0.647914 0.464152 0.098 Uiso 1 1 calc R U . . .
C32 C 0.4062(5) 0.41229(19) -0.0208(2) 0.0686(9) Uani 1 1 d . . . . .
H32 H 0.425792 0.415058 -0.076418 0.082 Uiso 1 1 calc R U . . .
C34 C 0.2866(4) 0.61406(18) 0.3451(3) 0.0662(9) Uani 1 1 d . . . . .
H34 H 0.291469 0.661361 0.321030 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.18708(8) 0.00590(4) 0.20247(5) 0.05440(19) Uani 1 1 d . . . . .
O3 O 0.3479(3) 0.01030(15) 0.1982(2) 0.1002(10) Uani 1 1 d . . . . .
O2 O 0.1584(4) 0.02131(17) 0.28487(18) 0.1080(11) Uani 1 1 d . . . . .
O4 O 0.1365(3) -0.06884(13) 0.18001(19) 0.0868(8) Uani 1 1 d . . . . .
O5 O 0.1069(4) 0.05805(17) 0.1442(2) 0.1011(9) Uani 1 1 d . . . . .
Cl2 Cl 0.79374(9) 0.21234(5) 0.40184(5) 0.0629(2) Uani 1 1 d . . . . .
O7 O 0.7708(4) 0.24386(19) 0.31851(17) 0.1009(9) Uani 1 1 d . . . . .
O8 O 0.6674(4) 0.2328(2) 0.4396(2) 0.1139(11) Uani 1 1 d . . . . .
O9 O 0.9264(4) 0.2477(3) 0.4527(2) 0.1490(17) Uani 1 1 d . . . . .
O6 O 0.8162(8) 0.1379(2) 0.4016(3) 0.183(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
Zn1 N5 2.119(3) . ?
Zn1 N1 2.135(3) . ?
Zn1 N4 2.134(3) . ?
Zn1 N2 2.167(3) . ?
Zn1 N3 2.219(3) . ?
Zn1 O1 2.247(3) . ?
O1 H1A 0.8592 . ?
O1 H1B 0.8588 . ?
N1 C19 1.340(4) . ?
N1 C13 1.351(4) . ?
N4 C22 1.462(4) . ?
N4 C12 1.479(4) . ?
N4 H4 0.9800 . ?
N3 C21 1.483(4) . ?
N3 C20 1.478(4) . ?
N3 C23 1.487(4) . ?
N2 C1 1.459(4) . ?
N2 C28 1.476(4) . ?
N2 H2 0.9800 . ?
N5 C29 1.331(4) . ?
N5 C8 1.334(4) . ?
C1 C19 1.515(4) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C7 C31 1.357(5) . ?
C7 C8 1.377(4) . ?
C7 H7 0.9300 . ?
C8 C22 1.504(4) . ?
C10 C13 1.361(5) . ?
C10 C32 1.379(5) . ?
C10 H10 0.9300 . ?
C12 C21 1.507(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C19 C26 1.380(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.510(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C26 C32 1.380(5) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.374(4) . ?
C29 H29 0.9300 . ?
C31 C34 1.359(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
Cl1 O2 1.403(3) . ?
Cl1 O5 1.403(3) . ?
Cl1 O3 1.422(3) . ?
Cl1 O4 1.428(3) . ?
Cl2 O6 1.342(4) . ?
Cl2 O8 1.399(3) . ?
Cl2 O7 1.415(3) . ?
Cl2 O9 1.429(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
N5 Zn1 N1 105.81(9) . . ?
N5 Zn1 N4 78.86(10) . . ?
N1 Zn1 N4 175.09(9) . . ?
N5 Zn1 N2 100.67(9) . . ?
N1 Zn1 N2 79.89(10) . . ?
N4 Zn1 N2 100.89(11) . . ?
N5 Zn1 N3 159.68(9) . . ?
N1 Zn1 N3 94.50(9) . . ?
N4 Zn1 N3 80.82(9) . . ?
N2 Zn1 N3 83.01(9) . . ?
N5 Zn1 O1 85.05(9) . . ?
N1 Zn1 O1 89.70(10) . . ?
N4 Zn1 O1 89.22(10) . . ?
N2 Zn1 O1 169.14(8) . . ?
N3 Zn1 O1 94.83(8) . . ?
Zn1 O1 H1A 110.2 . . ?
Zn1 O1 H1B 109.3 . . ?
H1A O1 H1B 103.9 . . ?
C19 N1 C13 118.9(2) . . ?
C19 N1 Zn1 113.71(19) . . ?
C13 N1 Zn1 126.4(2) . . ?
C22 N4 C12 116.0(2) . . ?
C22 N4 Zn1 108.21(19) . . ?
C12 N4 Zn1 105.36(17) . . ?
C22 N4 H4 109.0 . . ?
C12 N4 H4 109.0 . . ?
Zn1 N4 H4 109.0 . . ?
C21 N3 C20 110.4(2) . . ?
C21 N3 C23 110.7(2) . . ?
C20 N3 C23 109.8(2) . . ?
C21 N3 Zn1 107.00(18) . . ?
C20 N3 Zn1 114.62(18) . . ?
C23 N3 Zn1 104.15(16) . . ?
C1 N2 C28 115.1(2) . . ?
C1 N2 Zn1 109.07(18) . . ?
C28 N2 Zn1 107.13(17) . . ?
C1 N2 H2 108.5 . . ?
C28 N2 H2 108.5 . . ?
Zn1 N2 H2 108.5 . . ?
C29 N5 C8 118.6(3) . . ?
C29 N5 Zn1 127.3(2) . . ?
C8 N5 Zn1 114.08(19) . . ?
N2 C1 C19 112.1(2) . . ?
N2 C1 H1C 109.2 . . ?
C19 C1 H1C 109.2 . . ?
N2 C1 H1D 109.2 . . ?
C19 C1 H1D 109.2 . . ?
H1C C1 H1D 107.9 . . ?
C31 C7 C8 119.9(3) . . ?
C31 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
N5 C8 C7 120.8(3) . . ?
N5 C8 C22 116.8(2) . . ?
C7 C8 C22 122.3(3) . . ?
C13 C10 C32 118.9(3) . . ?
C13 C10 H10 120.6 . . ?
C32 C10 H10 120.6 . . ?
N4 C12 C21 107.8(2) . . ?
N4 C12 H12A 110.1 . . ?
C21 C12 H12A 110.1 . . ?
N4 C12 H12B 110.1 . . ?
C21 C12 H12B 110.1 . . ?
H12A C12 H12B 108.5 . . ?
N1 C13 C10 122.3(3) . . ?
N1 C13 H13 118.9 . . ?
C10 C13 H13 118.9 . . ?
N1 C19 C26 121.6(3) . . ?
N1 C19 C1 117.4(2) . . ?
C26 C19 C1 121.0(3) . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C12 110.9(2) . . ?
N3 C21 H21A 109.5 . . ?
C12 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
C12 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N4 C22 C8 111.0(2) . . ?
N4 C22 H22A 109.4 . . ?
C8 C22 H22A 109.4 . . ?
N4 C22 H22B 109.4 . . ?
C8 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N3 C23 C28 112.2(2) . . ?
N3 C23 H23A 109.2 . . ?
C28 C23 H23A 109.2 . . ?
N3 C23 H23B 109.2 . . ?
C28 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C32 C26 C19 118.9(3) . . ?
C32 C26 H26 120.6 . . ?
C19 C26 H26 120.6 . . ?
N2 C28 C23 111.6(2) . . ?
N2 C28 H28A 109.3 . . ?
C23 C28 H28A 109.3 . . ?
N2 C28 H28B 109.3 . . ?
C23 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
N5 C29 C34 122.9(3) . . ?
N5 C29 H29 118.6 . . ?
C34 C29 H29 118.6 . . ?
C7 C31 C34 119.7(3) . . ?
C7 C31 H31 120.1 . . ?
C34 C31 H31 120.1 . . ?
C10 C32 C26 119.5(3) . . ?
C10 C32 H32 120.3 . . ?
C26 C32 H32 120.3 . . ?
C31 C34 C29 118.0(3) . . ?
C31 C34 H34 121.0 . . ?
C29 C34 H34 121.0 . . ?
O2 Cl1 O5 109.2(2) . . ?
O2 Cl1 O3 112.6(2) . . ?
O5 Cl1 O3 107.98(19) . . ?
O2 Cl1 O4 108.32(17) . . ?
O5 Cl1 O4 111.2(2) . . ?
O3 Cl1 O4 107.58(17) . . ?
O6 Cl2 O8 112.7(3) . . ?
O6 Cl2 O7 112.7(2) . . ?
O8 Cl2 O7 108.1(2) . . ?
O6 Cl2 O9 109.5(3) . . ?
O8 Cl2 O9 105.4(2) . . ?
O7 Cl2 O9 108.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 N2 C1 C19 -91.0(3) . . . . ?
Zn1 N2 C1 C19 29.4(3) . . . . ?
C29 N5 C8 C7 -0.4(4) . . . . ?
Zn1 N5 C8 C7 -178.1(3) . . . . ?
C29 N5 C8 C22 -179.2(3) . . . . ?
Zn1 N5 C8 C22 3.1(3) . . . . ?
C31 C7 C8 N5 0.2(6) . . . . ?
C31 C7 C8 C22 179.0(4) . . . . ?
C22 N4 C12 C21 -173.1(3) . . . . ?
Zn1 N4 C12 C21 -53.4(3) . . . . ?
C19 N1 C13 C10 -0.4(4) . . . . ?
Zn1 N1 C13 C10 167.6(2) . . . . ?
C32 C10 C13 N1 0.0(5) . . . . ?
C13 N1 C19 C26 0.6(4) . . . . ?
Zn1 N1 C19 C26 -168.9(2) . . . . ?
C13 N1 C19 C1 -177.2(3) . . . . ?
Zn1 N1 C19 C1 13.4(3) . . . . ?
N2 C1 C19 N1 -29.7(4) . . . . ?
N2 C1 C19 C26 152.6(3) . . . . ?
C20 N3 C21 C12 95.8(3) . . . . ?
C23 N3 C21 C12 -142.5(3) . . . . ?
Zn1 N3 C21 C12 -29.6(3) . . . . ?
N4 C12 C21 N3 57.0(3) . . . . ?
C12 N4 C22 C8 153.9(3) . . . . ?
Zn1 N4 C22 C8 35.8(3) . . . . ?
N5 C8 C22 N4 -26.8(4) . . . . ?
C7 C8 C22 N4 154.3(3) . . . . ?
C21 N3 C23 C28 74.3(3) . . . . ?
C20 N3 C23 C28 -163.5(3) . . . . ?
Zn1 N3 C23 C28 -40.4(3) . . . . ?
N1 C19 C26 C32 -0.4(4) . . . . ?
C1 C19 C26 C32 177.3(3) . . . . ?
C1 N2 C28 C23 84.5(3) . . . . ?
Zn1 N2 C28 C23 -37.0(3) . . . . ?
N3 C23 C28 N2 55.0(3) . . . . ?
C8 N5 C29 C34 0.3(4) . . . . ?
Zn1 N5 C29 C34 177.7(2) . . . . ?
C8 C7 C31 C34 0.0(6) . . . . ?
C13 C10 C32 C26 0.2(5) . . . . ?
C19 C26 C32 C10 0.0(5) . . . . ?
C7 C31 C34 C29 -0.1(6) . . . . ?
N5 C29 C34 C31 -0.1(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1B Cl1 0.86 2.84 3.662(3) 161.5 2_655 yes
O1 H1B O3 0.86 2.03 2.878(4) 170.0 2_655 yes
O1 H1B O4 0.86 2.60 3.233(4) 131.8 2_655 yes
N4 H4 O4 0.98 2.46 3.294(4) 142.6 2 yes
N2 H2 Cl1 0.98 2.75 3.723(3) 173.6 2 yes
N2 H2 O2 0.98 2.21 3.108(4) 151.3 2 yes
N2 H2 O4 0.98 2.28 3.143(4) 146.9 2 yes
C12 H12A O9 0.97 2.53 3.182(5) 124.4 1_455 yes
C13 H13 O1 0.93 2.58 3.161(5) 121.0 . yes
C28 H28B O7 0.97 2.65 3.614(5) 170.9 1_455 yes
C34 H34 O7 0.93 2.63 3.442(5) 146.6 2_655 yes

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.049



