# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_30auge_o_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2258459'
loop_
_audit_author_name
_audit_author_address
'Srinivas Dharavath'
;IIT Kanpur
India
;
_audit_update_record             
;
2023-04-24 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 Co2 N14 O10, 2(N O3)'
_chemical_formula_sum            'C10 H20 Co2 N16 O16'
_chemical_formula_weight         738.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.822(4)
_cell_length_b                   9.267(4)
_cell_length_c                   9.384(4)
_cell_angle_alpha                94.197(14)
_cell_angle_beta                 108.760(13)
_cell_angle_gamma                116.565(12)
_cell_volume                     628.0(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4780
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1411 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.6410.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11056
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.456
_diffrn_reflns_theta_min         2.371
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2473
_reflns_number_total             3130
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1034P)²+0.1019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B), O2(H2A,H2B), O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C1(H1)
2.c X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.01251(6) 0.63333(5) 0.34506(5) 0.01416(19) Uani 1 1 d . . . . .
O3 O 0.8480(3) 0.6724(3) 0.1434(3) 0.0187(5) Uani 1 1 d . . . . .
H3A H 0.802687 0.728146 0.171467 0.028 Uiso 1 1 d R U . . .
H3B H 0.753858 0.579077 0.086637 0.028 Uiso 1 1 d R U . . .
O2 O 1.0603(3) 0.8524(3) 0.4813(3) 0.0209(5) Uani 1 1 d . . . . .
H2A H 1.175609 0.922091 0.521622 0.031 Uiso 1 1 d R U . . .
H2B H 1.032067 0.830561 0.558559 0.031 Uiso 1 1 d R U . . .
O8 O 0.5869(3) 0.1897(3) 0.0722(3) 0.0202(5) Uani 1 1 d . . . . .
O4 O 0.2164(3) 0.1925(3) 0.3975(3) 0.0226(6) Uani 1 1 d . . . . .
O5 O 0.2291(3) 0.3400(3) 0.2267(3) 0.0239(6) Uani 1 1 d . . . . .
O6 O 0.5550(4) 0.3642(3) -0.0602(3) 0.0236(6) Uani 1 1 d . . . . .
O1 O 0.9513(3) 0.4260(3) 0.1861(3) 0.0225(6) Uani 1 1 d . . . . .
H1A H 0.843000 0.347360 0.167150 0.034 Uiso 1 1 d R U . . .
H1B H 1.021551 0.387743 0.228157 0.034 Uiso 1 1 d R U . . .
O7 O 0.3145(3) 0.1305(3) -0.0886(3) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.7769(4) 0.3917(3) 0.4911(3) 0.0142(6) Uani 1 1 d . . . . .
N6 N 0.7519(4) 0.2167(3) 0.6939(3) 0.0150(6) Uani 1 1 d . . . . .
N1 N 0.7769(4) 0.4887(3) 0.3884(3) 0.0143(6) Uani 1 1 d . . . . .
N3 N 0.3018(4) 0.2896(4) 0.3325(3) 0.0166(6) Uani 1 1 d . . . . .
N8 N 0.4866(4) 0.2298(4) -0.0249(3) 0.0181(6) Uani 1 1 d . . . . .
N5 N 0.5191(4) 0.0385(4) 0.7380(3) 0.0180(6) Uani 1 1 d . . . . .
H5 H 0.456214 -0.036688 0.779267 0.022 Uiso 1 1 calc R U . . .
N4 N 0.4420(4) 0.0960(3) 0.6190(3) 0.0163(6) Uani 1 1 d . . . . .
N7 N 0.8156(4) 0.0814(4) 0.8941(4) 0.0226(7) Uani 1 1 d . . . . .
H7A H 0.934557 0.132023 0.914934 0.027 Uiso 1 1 calc R U . . .
H7B H 0.770377 0.010287 0.946604 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5896(4) 0.2027(4) 0.5979(4) 0.0150(6) Uani 1 1 d . . . . .
C3 C 0.6054(4) 0.3051(4) 0.4879(4) 0.0141(6) Uani 1 1 d . . . . .
C1 C 0.6061(4) 0.4635(4) 0.3198(4) 0.0164(7) Uani 1 1 d . . . . .
H1 H 0.568244 0.515978 0.243582 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4921(4) 0.3470(4) 0.3786(4) 0.0141(6) Uani 1 1 d . . . . .
C5 C 0.7025(5) 0.1127(4) 0.7819(4) 0.0175(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
Co1 O3 2.150(2) . ?
Co1 O2 2.107(3) . ?
Co1 O1 2.085(3) . ?
Co1 N2 2.115(3) 2_766 ?
Co1 N6 2.089(3) 2_766 ?
Co1 N1 2.101(3) . ?
O3 H3A 0.8529 . ?
O3 H3B 0.8527 . ?
O2 H2A 0.8506 . ?
O2 H2B 0.8497 . ?
O8 N8 1.255(4) . ?
O4 N3 1.233(4) . ?
O5 N3 1.241(4) . ?
O6 N8 1.242(4) . ?
O1 H1A 0.8512 . ?
O1 H1B 0.8512 . ?
O7 N8 1.263(4) . ?
N2 N1 1.365(4) . ?
N2 C3 1.347(4) . ?
N6 C4 1.366(4) . ?
N6 C5 1.331(4) . ?
N1 C1 1.334(4) . ?
N3 C2 1.410(4) . ?
N5 H5 0.8800 . ?
N5 N4 1.385(4) . ?
N5 C5 1.340(4) . ?
N4 C4 1.325(4) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C5 1.348(5) . ?
C4 C3 1.451(5) . ?
C3 C2 1.396(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.398(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O3 89.31(10) . . ?
O2 Co1 N2 97.01(11) . 2_766 ?
O1 Co1 O3 83.61(10) . . ?
O1 Co1 O2 172.79(10) . . ?
O1 Co1 N2 89.50(11) . 2_766 ?
O1 Co1 N6 91.19(11) . 2_766 ?
O1 Co1 N1 90.45(11) . . ?
N2 Co1 O3 163.85(10) 2_766 . ?
N6 Co1 O3 89.48(10) 2_766 . ?
N6 Co1 O2 87.38(11) 2_766 . ?
N6 Co1 N2 76.04(11) 2_766 2_766 ?
N6 Co1 N1 178.34(11) 2_766 . ?
N1 Co1 O3 90.56(11) . . ?
N1 Co1 O2 90.96(10) . . ?
N1 Co1 N2 104.12(11) . 2_766 ?
Co1 O3 H3A 109.5 . . ?
Co1 O3 H3B 109.5 . . ?
H3A O3 H3B 104.3 . . ?
Co1 O2 H2A 109.3 . . ?
Co1 O2 H2B 109.3 . . ?
H2A O2 H2B 104.5 . . ?
Co1 O1 H1A 109.4 . . ?
Co1 O1 H1B 109.3 . . ?
H1A O1 H1B 104.4 . . ?
N1 N2 Co1 133.3(2) . 2_766 ?
C3 N2 Co1 117.2(2) . 2_766 ?
C3 N2 N1 109.3(3) . . ?
C4 N6 Co1 117.0(2) . 2_766 ?
C5 N6 Co1 138.8(2) . 2_766 ?
C5 N6 C4 103.9(3) . . ?
N2 N1 Co1 122.2(2) . . ?
C1 N1 Co1 129.2(2) . . ?
C1 N1 N2 108.4(3) . . ?
O4 N3 O5 123.5(3) . . ?
O4 N3 C2 119.1(3) . . ?
O5 N3 C2 117.5(3) . . ?
O8 N8 O7 119.2(3) . . ?
O6 N8 O8 120.8(3) . . ?
O6 N8 O7 119.9(3) . . ?
N4 N5 H5 124.6 . . ?
C5 N5 H5 124.6 . . ?
C5 N5 N4 110.8(3) . . ?
C4 N4 N5 101.5(3) . . ?
H7A N7 H7B 120.0 . . ?
C5 N7 H7A 120.0 . . ?
C5 N7 H7B 120.0 . . ?
N6 C4 C3 115.1(3) . . ?
N4 C4 N6 114.7(3) . . ?
N4 C4 C3 130.2(3) . . ?
N2 C3 C4 114.5(3) . . ?
N2 C3 C2 107.5(3) . . ?
C2 C3 C4 137.9(3) . . ?
N1 C1 H1 125.6 . . ?
N1 C1 C2 108.7(3) . . ?
C2 C1 H1 125.6 . . ?
C3 C2 N3 129.4(3) . . ?
C3 C2 C1 106.0(3) . . ?
C1 C2 N3 124.6(3) . . ?
N6 C5 N5 109.1(3) . . ?
N6 C5 N7 126.3(3) . . ?
N5 C5 N7 124.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 N1 Co1 8.7(4) 2_766 . . . ?
Co1 N2 N1 C1 -175.5(2) 2_766 . . . ?
Co1 N2 C3 C4 -1.1(4) 2_766 . . . ?
Co1 N2 C3 C2 176.7(2) 2_766 . . . ?
Co1 N6 C4 N4 174.9(2) 2_766 . . . ?
Co1 N6 C4 C3 -4.5(4) 2_766 . . . ?
Co1 N6 C5 N5 -172.7(3) 2_766 . . . ?
Co1 N6 C5 N7 5.4(6) 2_766 . . . ?
Co1 N1 C1 C2 175.2(2) . . . . ?
O4 N3 C2 C3 3.0(5) . . . . ?
O4 N3 C2 C1 -176.6(3) . . . . ?
O5 N3 C2 C3 -176.8(3) . . . . ?
O5 N3 C2 C1 3.7(5) . . . . ?
N2 N1 C1 C2 -0.2(4) . . . . ?
N2 C3 C2 N3 179.7(3) . . . . ?
N2 C3 C2 C1 -0.7(4) . . . . ?
N6 C4 C3 N2 3.6(4) . . . . ?
N6 C4 C3 C2 -173.3(4) . . . . ?
N1 N2 C3 C4 -177.3(3) . . . . ?
N1 N2 C3 C2 0.6(4) . . . . ?
N1 C1 C2 N3 -179.8(3) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N5 N4 C4 N6 -0.2(4) . . . . ?
N5 N4 C4 C3 179.0(3) . . . . ?
N4 N5 C5 N6 -1.2(4) . . . . ?
N4 N5 C5 N7 -179.4(3) . . . . ?
N4 C4 C3 N2 -175.6(3) . . . . ?
N4 C4 C3 C2 7.4(7) . . . . ?
C4 N6 C5 N5 1.0(4) . . . . ?
C4 N6 C5 N7 179.1(3) . . . . ?
C4 C3 C2 N3 -3.2(7) . . . . ?
C4 C3 C2 C1 176.4(4) . . . . ?
C3 N2 N1 Co1 -176.0(2) . . . . ?
C3 N2 N1 C1 -0.2(4) . . . . ?
C5 N6 C4 N4 -0.5(4) . . . . ?
C5 N6 C4 C3 -179.9(3) . . . . ?
C5 N5 N4 C4 0.9(4) . . . . ?

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

data_11auga_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2258462'
loop_
_audit_author_name
_audit_author_address
'Srinivas Dharavath'
;IIT Kanpur
India
;
_audit_update_record             
;
2023-04-24 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H10 N7 O5 Zn, N O3'
_chemical_formula_sum            'C5 H10 N8 O8 Zn'
_chemical_formula_weight         375.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.841(3)
_cell_length_b                   13.320(5)
_cell_length_c                   10.831(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.819(9)
_cell_angle_gamma                90
_cell_volume                     1256.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6187
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1001 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.8805.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19003
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         3.059
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2556
_reflns_number_total             3132
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+1.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B), O3(H3A,H3B), O2(H2A,H2B), N7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47462(3) 0.35266(2) 0.46417(3) 0.01591(10) Uani 1 1 d . . . . .
O1 O 0.5520(2) 0.22654(14) 0.37257(19) 0.0191(4) Uani 1 1 d . . . . .
H1A H 0.642795 0.211189 0.407618 0.029 Uiso 1 1 d R U . . .
H1B H 0.561111 0.242741 0.298097 0.029 Uiso 1 1 d R U . . .
O3 O 0.3587(2) 0.39414(16) 0.27758(19) 0.0239(5) Uani 1 1 d . . . . .
H3A H 0.388086 0.452950 0.258220 0.036 Uiso 1 1 d R U . . .
H3B H 0.261767 0.401339 0.277319 0.036 Uiso 1 1 d R U . . .
O7 O 0.9761(2) 0.02794(15) 0.35119(19) 0.0211(4) Uani 1 1 d . . . . .
O5 O 1.0776(2) 0.57613(15) 0.3187(2) 0.0225(4) Uani 1 1 d . . . . .
O4 O 1.0394(2) 0.41820(16) 0.2711(2) 0.0275(5) Uani 1 1 d . . . . .
O6 O 0.9247(2) 0.18741(15) 0.32551(19) 0.0216(4) Uani 1 1 d . . . . .
O8 O 0.7886(2) 0.09381(16) 0.4297(2) 0.0271(5) Uani 1 1 d . . . . .
O2 O 0.6133(2) 0.30622(17) 0.64124(19) 0.0266(5) Uani 1 1 d . . . . .
H2A H 0.562745 0.315662 0.700527 0.040 Uiso 1 1 d R U . . .
H2B H 0.690705 0.344904 0.658648 0.040 Uiso 1 1 d R U . . .
N4 N 0.7068(2) 0.73473(17) 0.4936(2) 0.0172(5) Uani 1 1 d . . . . .
N1 N 0.6565(2) 0.43934(16) 0.4313(2) 0.0150(4) Uani 1 1 d . . . . .
N3 N 1.0019(2) 0.49828(17) 0.3162(2) 0.0176(5) Uani 1 1 d . . . . .
N5 N 0.8966(2) 0.74822(17) 0.3779(2) 0.0161(5) Uani 1 1 d . . . . .
N2 N 0.6614(2) 0.54114(17) 0.4510(2) 0.0153(4) Uani 1 1 d . . . . .
N6 N 0.8536(3) 0.84153(17) 0.4162(2) 0.0178(5) Uani 1 1 d . . . . .
H6 H 0.894067 0.898964 0.398270 0.021 Uiso 1 1 calc R U . . .
N8 N 0.8963(3) 0.10365(18) 0.3680(2) 0.0185(5) Uani 1 1 d . . . . .
N7 N 0.6762(3) 0.90861(19) 0.5383(3) 0.0265(6) Uani 1 1 d . . . . .
H7A H 0.673805 0.961280 0.491249 0.032 Uiso 1 1 d R U . . .
H7B H 0.583354 0.893340 0.546708 0.032 Uiso 1 1 d R U . . .
C4 C 0.8049(3) 0.6877(2) 0.4266(2) 0.0156(5) Uani 1 1 d . . . . .
C5 C 0.7405(3) 0.8317(2) 0.4851(3) 0.0186(6) Uani 1 1 d . . . . .
C1 C 0.7781(3) 0.4129(2) 0.3807(3) 0.0160(5) Uani 1 1 d . . . . .
H1 H 0.802409 0.346592 0.358294 0.019 Uiso 1 1 calc R U . . .
C2 C 0.8635(3) 0.4987(2) 0.3663(2) 0.0151(5) Uani 1 1 d . . . . .
C3 C 0.7867(3) 0.5790(2) 0.4124(2) 0.0146(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
Zn1 O1 2.123(2) . ?
Zn1 O3 2.176(2) . ?
Zn1 O2 2.182(2) . ?
Zn1 N4 2.095(2) 3_666 ?
Zn1 N1 2.060(2) . ?
Zn1 N2 2.161(2) 3_666 ?
O1 H1A 0.8525 . ?
O1 H1B 0.8520 . ?
O3 H3A 0.8622 . ?
O3 H3B 0.8622 . ?
O7 N8 1.261(3) . ?
O5 N3 1.232(3) . ?
O4 N3 1.241(3) . ?
O6 N8 1.249(3) . ?
O8 N8 1.260(3) . ?
O2 H2A 0.8522 . ?
O2 H2B 0.8513 . ?
N4 C4 1.373(3) . ?
N4 C5 1.332(3) . ?
N1 N2 1.372(3) . ?
N1 C1 1.334(3) . ?
N3 C2 1.421(3) . ?
N5 N6 1.384(3) . ?
N5 C4 1.316(3) . ?
N2 C3 1.347(3) . ?
N6 H6 0.8800 . ?
N6 C5 1.353(3) . ?
N7 H7A 0.8653 . ?
N7 H7B 0.8657 . ?
N7 C5 1.347(4) . ?
C4 C3 1.462(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(4) . ?
C2 C3 1.404(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 84.54(8) . . ?
O1 Zn1 O2 90.51(8) . . ?
O1 Zn1 N2 164.57(8) . 3_666 ?
O3 Zn1 O2 173.40(8) . . ?
N4 Zn1 O1 88.97(8) 3_666 . ?
N4 Zn1 O3 95.00(9) 3_666 . ?
N4 Zn1 O2 89.27(9) 3_666 . ?
N4 Zn1 N2 76.60(9) 3_666 3_666 ?
N1 Zn1 O1 92.26(8) . . ?
N1 Zn1 O3 87.41(8) . . ?
N1 Zn1 O2 88.42(9) . . ?
N1 Zn1 N4 177.39(9) . 3_666 ?
N1 Zn1 N2 102.38(9) . 3_666 ?
N2 Zn1 O3 91.19(8) 3_666 . ?
N2 Zn1 O2 94.70(9) 3_666 . ?
Zn1 O1 H1A 109.6 . . ?
Zn1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.4 . . ?
Zn1 O3 H3A 110.1 . . ?
Zn1 O3 H3B 110.0 . . ?
H3A O3 H3B 103.8 . . ?
Zn1 O2 H2A 109.4 . . ?
Zn1 O2 H2B 109.5 . . ?
H2A O2 H2B 104.4 . . ?
C4 N4 Zn1 115.99(18) . 3_666 ?
C5 N4 Zn1 137.90(19) . 3_666 ?
C5 N4 C4 103.7(2) . . ?
N2 N1 Zn1 122.13(15) . . ?
C1 N1 Zn1 129.09(19) . . ?
C1 N1 N2 108.6(2) . . ?
O5 N3 O4 123.5(2) . . ?
O5 N3 C2 119.2(2) . . ?
O4 N3 C2 117.3(2) . . ?
C4 N5 N6 102.1(2) . . ?
N1 N2 Zn1 135.06(16) . 3_666 ?
C3 N2 Zn1 115.70(18) . 3_666 ?
C3 N2 N1 109.1(2) . . ?
N5 N6 H6 124.9 . . ?
C5 N6 N5 110.2(2) . . ?
C5 N6 H6 124.9 . . ?
O6 N8 O7 120.6(2) . . ?
O6 N8 O8 120.4(2) . . ?
O8 N8 O7 119.0(2) . . ?
H7A N7 H7B 108.9 . . ?
C5 N7 H7A 109.5 . . ?
C5 N7 H7B 110.1 . . ?
N4 C4 C3 116.0(2) . . ?
N5 C4 N4 114.9(2) . . ?
N5 C4 C3 128.9(2) . . ?
N4 C5 N6 109.0(2) . . ?
N4 C5 N7 126.3(3) . . ?
N7 C5 N6 124.6(3) . . ?
N1 C1 H1 125.7 . . ?
N1 C1 C2 108.6(2) . . ?
C2 C1 H1 125.7 . . ?
C1 C2 N3 123.9(2) . . ?
C1 C2 C3 106.3(2) . . ?
C3 C2 N3 129.8(2) . . ?
N2 C3 C4 114.8(2) . . ?
N2 C3 C2 107.4(2) . . ?
C2 C3 C4 137.8(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
Zn1 N4 C4 N5 165.85(18) 3_666 . . . ?
Zn1 N4 C4 C3 -10.3(3) 3_666 . . . ?
Zn1 N4 C5 N6 -160.7(2) 3_666 . . . ?
Zn1 N4 C5 N7 20.8(5) 3_666 . . . ?
Zn1 N1 N2 Zn1 8.9(3) . . . 3_666 ?
Zn1 N1 N2 C3 -175.13(17) . . . . ?
Zn1 N1 C1 C2 174.39(18) . . . . ?
Zn1 N2 C3 C4 -3.9(3) 3_666 . . . ?
Zn1 N2 C3 C2 177.09(16) 3_666 . . . ?
O5 N3 C2 C1 -172.7(2) . . . . ?
O5 N3 C2 C3 5.8(4) . . . . ?
O4 N3 C2 C1 7.7(4) . . . . ?
O4 N3 C2 C3 -173.7(3) . . . . ?
N4 C4 C3 N2 9.4(3) . . . . ?
N4 C4 C3 C2 -172.1(3) . . . . ?
N1 N2 C3 C4 179.2(2) . . . . ?
N1 N2 C3 C2 0.3(3) . . . . ?
N1 C1 C2 N3 179.4(2) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
N3 C2 C3 N2 -179.2(2) . . . . ?
N3 C2 C3 C4 2.2(5) . . . . ?
N5 N6 C5 N4 -0.1(3) . . . . ?
N5 N6 C5 N7 178.5(3) . . . . ?
N5 C4 C3 N2 -166.2(3) . . . . ?
N5 C4 C3 C2 12.4(5) . . . . ?
N2 N1 C1 C2 -0.4(3) . . . . ?
N6 N5 C4 N4 -0.2(3) . . . . ?
N6 N5 C4 C3 175.4(3) . . . . ?
C4 N4 C5 N6 0.0(3) . . . . ?
C4 N4 C5 N7 -178.6(3) . . . . ?
C4 N5 N6 C5 0.2(3) . . . . ?
C5 N4 C4 N5 0.2(3) . . . . ?
C5 N4 C4 C3 -176.0(2) . . . . ?
C1 N1 N2 Zn1 -175.88(19) . . . 3_666 ?
C1 N1 N2 C3 0.1(3) . . . . ?
C1 C2 C3 N2 -0.5(3) . . . . ?
C1 C2 C3 C4 -179.1(3) . . . . ?

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

data_17octc_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2258460'
loop_
_audit_author_name
_audit_author_address
Srinivass
;IIT Kanpur
India
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_17octc_0m_a         
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1A      .     Please Check
RESPONSE: These are water H atoms forced into proximity by hydrogen bonds. H atom  positions are reliable.
;
_vrf_PLAT430_17octc_0m_a         
;
PROBLEM: Short Inter D...A Contact  O7       ..O7       .       2.69 Ang.
RESPONSE: These are water H atoms forced into proximity by hydrogen bonds. H atom  positions are reliable.
;
# Added during the CSD deposition process: Thursday 27 July 2023 07:52 AM
# end Validation Reply Form

_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C5 H8 Co N8 O7)'
_chemical_formula_sum            'C10 H16 Co2 N16 O14'
_chemical_formula_weight         702.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.507(4)
_cell_length_b                   12.980(5)
_cell_length_c                   14.249(5)
_cell_angle_alpha                72.344(11)
_cell_angle_beta                 75.743(12)
_cell_angle_gamma                71.317(10)
_cell_volume                     1894.7(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8961
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1560 before and 0.0890 after correction.
The Ratio of minimum to maximum transmission is 0.8046.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28328
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.596
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6369
_reflns_number_total             9391
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.819
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         9391
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0910
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1518P)²+9.2986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2701
_refine_ls_wR_factor_ref         0.2982
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Co2-H8A \\sim Co2-H8B
 with sigma of 0.02
3.a Free rotating group:
 O8(H8A,H8B)
3.b Rotating group:
 O9(H9A,H9B), O3(H3A,H3B), O2(H2A,H2B), O10(H10A,H10B), O1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 N6(H6A), N14(H14), C1(H1), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.09508(7) 1.07878(6) 0.37149(5) 0.0220(2) Uani 1 1 d D . . . .
Co1 Co 0.40703(7) 0.63325(6) -0.09277(6) 0.0248(2) Uani 1 1 d . . . . .
O9 O 0.1389(4) 1.1711(3) 0.4532(3) 0.0268(9) Uani 1 1 d . . . . .
H9A H 0.160740 1.127406 0.509150 0.040 Uiso 1 1 d R U . . .
H9B H 0.204548 1.193467 0.421860 0.040 Uiso 1 1 d R U . . .
O8 O 0.2695(4) 1.0702(4) 0.2726(3) 0.0324(10) Uani 1 1 d G . . . .
H8A H 0.328095 1.011562 0.267193 0.049 Uiso 1 1 d DG U . . .
H8B H 0.279847 1.116708 0.216523 0.049 Uiso 1 1 d DG U . . .
O6 O 0.8027(4) -0.0343(3) 0.3611(3) 0.0306(9) Uani 1 1 d . . . . .
O14 O -0.3041(4) 0.6777(4) 1.0022(3) 0.0326(10) Uani 1 1 d . . . . .
O3 O 0.4503(4) 0.7493(4) -0.0387(4) 0.0354(10) Uani 1 1 d . . . . .
H3A H 0.532492 0.729710 -0.030610 0.053 Uiso 1 1 d R U . . .
H3B H 0.410402 0.751910 0.025540 0.053 Uiso 1 1 d R U . . .
O7 O 0.6140(4) 0.0041(4) 0.4479(3) 0.0315(9) Uani 1 1 d . . . . .
O2 O 0.3676(4) 0.5155(3) -0.1506(3) 0.0305(9) Uani 1 1 d . . . . .
H2A H 0.309613 0.549339 -0.187765 0.046 Uiso 1 1 d R U . . .
H2B H 0.334303 0.467957 -0.102488 0.046 Uiso 1 1 d R U . . .
O10 O 0.0404(4) 1.0029(4) 0.2831(3) 0.0294(9) Uani 1 1 d . . . . .
H10A H 0.032033 0.935415 0.316581 0.044 Uiso 1 1 d R U . . .
H10B H -0.035351 1.039155 0.269117 0.044 Uiso 1 1 d R U . . .
O1 O 0.2308(4) 0.7464(4) -0.1190(4) 0.0392(11) Uani 1 1 d . . . . .
H1A H 0.170776 0.734121 -0.066429 0.059 Uiso 1 1 d R U . . .
H1B H 0.228933 0.817333 -0.123690 0.059 Uiso 1 1 d R U . . .
O11 O 0.4905(5) 0.6738(4) 0.4963(4) 0.0449(13) Uani 1 1 d . . . . .
N12 N -0.0205(5) 0.7647(4) 0.7242(3) 0.0258(10) Uani 1 1 d . . . . .
N10 N 0.0917(4) 0.8749(4) 0.5560(3) 0.0217(9) Uani 1 1 d . . . . .
N5 N 0.3436(4) 0.2625(4) 0.3508(4) 0.0274(10) Uani 1 1 d . . . . .
O12 O 0.3830(4) 0.5825(4) 0.6254(4) 0.0457(13) Uani 1 1 d . . . . .
O13 O -0.1165(5) 0.5707(4) 0.9903(3) 0.0438(12) Uani 1 1 d . . . . .
N4 N 0.5166(5) 0.2833(4) 0.2381(3) 0.0254(10) Uani 1 1 d . . . . .
N13 N 0.1467(4) 0.6181(4) 0.7560(3) 0.0250(10) Uani 1 1 d . . . . .
O5 O 0.1051(4) 0.4244(4) 0.3442(3) 0.0404(11) Uani 1 1 d . . . . .
N6 N 0.4447(4) 0.1754(4) 0.3774(4) 0.0277(10) Uani 1 1 d . . . . .
H6A H 0.442469 0.119295 0.430645 0.033 Uiso 1 1 calc R U . . .
N14 N 0.0466(5) 0.6074(4) 0.8317(4) 0.0273(10) Uani 1 1 d . . . . .
H14 H 0.047561 0.550907 0.884838 0.033 Uiso 1 1 calc R U . . .
N9 N 0.1628(4) 0.9236(4) 0.4707(3) 0.0237(10) Uani 1 1 d . . . . .
N15 N -0.1722(5) 0.7214(4) 0.8638(3) 0.0264(10) Uani 1 1 d . . . . .
O4 O 0.0097(4) 0.5844(4) 0.2544(4) 0.0445(12) Uani 1 1 d . . . . .
N2 N 0.4019(4) 0.4594(4) 0.1084(4) 0.0249(10) Uani 1 1 d . . . . .
N7 N 0.6681(5) 0.1228(4) 0.3010(4) 0.0281(10) Uani 1 1 d . . . . .
N16 N -0.1938(5) 0.6548(4) 0.9531(4) 0.0297(11) Uani 1 1 d . . . . .
N11 N 0.3909(4) 0.6668(4) 0.5556(4) 0.0276(10) Uani 1 1 d . . . . .
N8 N 0.6929(5) 0.0286(4) 0.3722(4) 0.0276(10) Uani 1 1 d . . . . .
N1 N 0.3337(5) 0.5545(4) 0.0518(4) 0.0284(11) Uani 1 1 d . . . . .
N3 N 0.1015(5) 0.5049(5) 0.2692(4) 0.0332(12) Uani 1 1 d . . . . .
C5 C 0.5489(6) 0.1882(5) 0.3098(4) 0.0256(11) Uani 1 1 d . . . . .
C4 C 0.3899(6) 0.3241(5) 0.2662(4) 0.0254(11) Uani 1 1 d . . . . .
C10 C -0.0522(5) 0.6952(5) 0.8128(4) 0.0235(11) Uani 1 1 d . . . . .
C3 C 0.3283(5) 0.4259(5) 0.1958(4) 0.0261(12) Uani 1 1 d . . . . .
C1 C 0.2175(6) 0.5808(5) 0.1013(4) 0.0287(12) Uani 1 1 d . . . . .
H1 H 0.151040 0.641657 0.077464 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1011(6) 0.7136(5) 0.6931(4) 0.0261(12) Uani 1 1 d . . . . .
C7 C 0.2828(5) 0.7570(5) 0.5406(4) 0.0233(11) Uani 1 1 d . . . . .
C2 C 0.2106(5) 0.5029(5) 0.1943(4) 0.0264(12) Uani 1 1 d . . . . .
C8 C 0.1631(5) 0.7742(4) 0.5994(4) 0.0228(11) Uani 1 1 d . . . . .
C6 C 0.2767(5) 0.8543(5) 0.4608(4) 0.0264(12) Uani 1 1 d . . . . .
H6 H 0.343311 0.868010 0.408328 0.032 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
Co2 O9 2.137(4) . ?
Co2 O8 2.141(4) . ?
Co2 O10 2.120(4) . ?
Co2 N12 2.122(5) 2_576 ?
Co2 N10 2.123(4) 2_576 ?
Co2 N9 2.115(5) . ?
Co1 O3 2.118(4) . ?
Co1 O2 2.148(4) . ?
Co1 O1 2.131(4) . ?
Co1 N4 2.142(5) 2_665 ?
Co1 N2 2.135(5) 2_665 ?
Co1 N1 2.103(5) . ?
O9 H9A 0.8678 . ?
O9 H9B 0.8668 . ?
O8 H8A 0.8494 . ?
O8 H8B 0.8505 . ?
O6 N8 1.268(6) . ?
O14 N16 1.279(7) . ?
O3 H3A 0.9239 . ?
O3 H3B 0.9230 . ?
O7 N8 1.259(7) . ?
O2 H2A 0.8738 . ?
O2 H2B 0.8732 . ?
O10 H10A 0.8841 . ?
O10 H10B 0.8864 . ?
O1 H1A 0.8979 . ?
O1 H1B 0.8963 . ?
O11 N11 1.257(7) . ?
N12 C10 1.354(7) . ?
N12 C9 1.368(7) . ?
N10 N9 1.385(6) . ?
N10 C8 1.356(7) . ?
N5 N6 1.374(6) . ?
N5 C4 1.323(8) . ?
O12 N11 1.246(7) . ?
O13 N16 1.233(7) . ?
N4 C5 1.354(7) . ?
N4 C4 1.382(7) . ?
N13 N14 1.381(6) . ?
N13 C9 1.325(7) . ?
O5 N3 1.246(7) . ?
N6 H6A 0.8800 . ?
N6 C5 1.361(7) . ?
N14 H14 0.8800 . ?
N14 C10 1.341(7) . ?
N9 C6 1.333(7) . ?
N15 N16 1.321(7) . ?
N15 C10 1.379(7) . ?
O4 N3 1.228(7) . ?
N2 N1 1.369(6) . ?
N2 C3 1.359(7) . ?
N7 N8 1.331(7) . ?
N7 C5 1.361(8) . ?
N11 C7 1.418(7) . ?
N1 C1 1.338(8) . ?
N3 C2 1.432(8) . ?
C4 C3 1.483(8) . ?
C3 C2 1.403(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.404(8) . ?
C9 C8 1.471(8) . ?
C7 C8 1.413(8) . ?
C7 C6 1.416(8) . ?
C6 H6 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Co2 O8 92.02(18) . . ?
O10 Co2 O9 174.20(16) . . ?
O10 Co2 O8 89.12(18) . . ?
O10 Co2 N12 87.11(18) . 2_576 ?
O10 Co2 N10 90.20(17) . 2_576 ?
N12 Co2 O9 87.23(18) 2_576 . ?
N12 Co2 O8 88.59(18) 2_576 . ?
N12 Co2 N10 77.39(18) 2_576 2_576 ?
N10 Co2 O9 87.31(17) 2_576 . ?
N10 Co2 O8 165.98(17) 2_576 . ?
N9 Co2 O9 92.54(18) . . ?
N9 Co2 O8 93.62(17) . . ?
N9 Co2 O10 93.06(18) . . ?
N9 Co2 N12 177.78(18) . 2_576 ?
N9 Co2 N10 100.40(18) . 2_576 ?
O3 Co1 O2 178.46(18) . . ?
O3 Co1 O1 91.12(19) . . ?
O3 Co1 N4 86.32(19) . 2_665 ?
O3 Co1 N2 90.14(19) . 2_665 ?
O1 Co1 O2 89.71(18) . . ?
O1 Co1 N4 87.49(18) . 2_665 ?
O1 Co1 N2 164.34(19) . 2_665 ?
N4 Co1 O2 92.42(18) 2_665 . ?
N2 Co1 O2 88.70(18) 2_665 . ?
N2 Co1 N4 77.01(18) 2_665 2_665 ?
N1 Co1 O3 91.9(2) . . ?
N1 Co1 O2 89.36(19) . . ?
N1 Co1 O1 92.70(19) . . ?
N1 Co1 N4 178.2(2) . 2_665 ?
N1 Co1 N2 102.86(18) . 2_665 ?
Co2 O9 H9A 110.3 . . ?
Co2 O9 H9B 110.5 . . ?
H9A O9 H9B 103.6 . . ?
Co2 O8 H8A 126.8 . . ?
Co2 O8 H8B 123.9 . . ?
H8A O8 H8B 104.5 . . ?
Co1 O3 H3A 113.5 . . ?
Co1 O3 H3B 113.0 . . ?
H3A O3 H3B 100.8 . . ?
Co1 O2 H2A 110.6 . . ?
Co1 O2 H2B 110.9 . . ?
H2A O2 H2B 103.1 . . ?
Co2 O10 H10A 111.1 . . ?
Co2 O10 H10B 111.7 . . ?
H10A O10 H10B 102.6 . . ?
Co1 O1 H1A 111.7 . . ?
Co1 O1 H1B 111.9 . . ?
H1A O1 H1B 101.8 . . ?
C10 N12 Co2 140.7(4) . 2_576 ?
C10 N12 C9 104.3(5) . . ?
C9 N12 Co2 114.9(4) . 2_576 ?
N9 N10 Co2 135.1(3) . 2_576 ?
C8 N10 Co2 116.1(4) . 2_576 ?
C8 N10 N9 108.7(4) . . ?
C4 N5 N6 103.5(5) . . ?
C5 N4 Co1 139.4(4) . 2_665 ?
C5 N4 C4 104.3(5) . . ?
C4 N4 Co1 115.3(4) . 2_665 ?
C9 N13 N14 103.0(5) . . ?
N5 N6 H6A 124.7 . . ?
C5 N6 N5 110.5(5) . . ?
C5 N6 H6A 124.7 . . ?
N13 N14 H14 124.7 . . ?
C10 N14 N13 110.6(4) . . ?
C10 N14 H14 124.7 . . ?
N10 N9 Co2 124.5(3) . . ?
C6 N9 Co2 126.9(4) . . ?
C6 N9 N10 108.6(5) . . ?
N16 N15 C10 115.8(5) . . ?
N1 N2 Co1 134.3(4) . 2_665 ?
C3 N2 Co1 116.6(4) . 2_665 ?
C3 N2 N1 108.9(4) . . ?
N8 N7 C5 116.4(5) . . ?
O14 N16 N15 117.0(5) . . ?
O13 N16 O14 118.4(5) . . ?
O13 N16 N15 124.5(5) . . ?
O11 N11 C7 118.6(5) . . ?
O12 N11 O11 122.5(5) . . ?
O12 N11 C7 118.9(5) . . ?
O6 N8 N7 116.0(5) . . ?
O7 N8 O6 121.4(5) . . ?
O7 N8 N7 122.6(5) . . ?
N2 N1 Co1 122.5(4) . . ?
C1 N1 Co1 128.4(4) . . ?
C1 N1 N2 109.0(5) . . ?
O5 N3 C2 117.9(5) . . ?
O4 N3 O5 124.1(5) . . ?
O4 N3 C2 118.0(5) . . ?
N4 C5 N6 108.1(5) . . ?
N4 C5 N7 119.4(5) . . ?
N7 C5 N6 132.5(5) . . ?
N5 C4 N4 113.5(5) . . ?
N5 C4 C3 130.9(5) . . ?
N4 C4 C3 115.6(5) . . ?
N12 C10 N15 119.1(5) . . ?
N14 C10 N12 108.5(5) . . ?
N14 C10 N15 132.3(5) . . ?
N2 C3 C4 115.3(5) . . ?
N2 C3 C2 107.4(5) . . ?
C2 C3 C4 137.3(5) . . ?
N1 C1 H1 125.8 . . ?
N1 C1 C2 108.3(5) . . ?
C2 C1 H1 125.8 . . ?
N12 C9 C8 116.4(5) . . ?
N13 C9 N12 113.7(5) . . ?
N13 C9 C8 129.8(5) . . ?
C8 C7 N11 130.1(5) . . ?
C8 C7 C6 105.1(5) . . ?
C6 C7 N11 124.8(5) . . ?
C3 C2 N3 129.0(5) . . ?
C3 C2 C1 106.3(5) . . ?
C1 C2 N3 124.8(6) . . ?
N10 C8 C9 115.1(5) . . ?
N10 C8 C7 108.2(5) . . ?
C7 C8 C9 136.7(5) . . ?
N9 C6 C7 109.3(5) . . ?
N9 C6 H6 125.3 . . ?
C7 C6 H6 125.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 N12 C10 N14 -177.3(5) 2_576 . . . ?
Co2 N12 C10 N15 4.7(10) 2_576 . . . ?
Co2 N12 C9 N13 177.7(4) 2_576 . . . ?
Co2 N12 C9 C8 0.7(7) 2_576 . . . ?
Co2 N10 N9 Co2 -1.8(7) 2_576 . . . ?
Co2 N10 N9 C6 -179.2(4) 2_576 . . . ?
Co2 N10 C8 C9 -2.3(6) 2_576 . . . ?
Co2 N10 C8 C7 179.2(4) 2_576 . . . ?
Co2 N9 C6 C7 -177.3(4) . . . . ?
Co1 N4 C5 N6 -167.8(5) 2_665 . . . ?
Co1 N4 C5 N7 8.7(9) 2_665 . . . ?
Co1 N4 C4 N5 172.4(4) 2_665 . . . ?
Co1 N4 C4 C3 -5.5(6) 2_665 . . . ?
Co1 N2 N1 Co1 8.4(8) 2_665 . . . ?
Co1 N2 N1 C1 -175.2(4) 2_665 . . . ?
Co1 N2 C3 C4 -3.8(7) 2_665 . . . ?
Co1 N2 C3 C2 174.9(4) 2_665 . . . ?
Co1 N1 C1 C2 178.2(4) . . . . ?
O11 N11 C7 C8 -174.8(6) . . . . ?
O11 N11 C7 C6 2.4(9) . . . . ?
N12 C9 C8 N10 1.0(8) . . . . ?
N12 C9 C8 C7 179.0(6) . . . . ?
N10 N9 C6 C7 0.1(7) . . . . ?
N5 N6 C5 N4 -0.5(7) . . . . ?
N5 N6 C5 N7 -176.3(6) . . . . ?
N5 C4 C3 N2 -171.3(6) . . . . ?
N5 C4 C3 C2 10.5(12) . . . . ?
O12 N11 C7 C8 7.0(9) . . . . ?
O12 N11 C7 C6 -175.8(6) . . . . ?
N4 C4 C3 N2 6.2(8) . . . . ?
N4 C4 C3 C2 -172.0(7) . . . . ?
N13 N14 C10 N12 0.8(7) . . . . ?
N13 N14 C10 N15 178.5(6) . . . . ?
N13 C9 C8 N10 -175.3(6) . . . . ?
N13 C9 C8 C7 2.6(11) . . . . ?
O5 N3 C2 C3 -5.6(10) . . . . ?
O5 N3 C2 C1 173.1(6) . . . . ?
N6 N5 C4 N4 -1.8(7) . . . . ?
N6 N5 C4 C3 175.7(6) . . . . ?
N14 N13 C9 N12 0.6(6) . . . . ?
N14 N13 C9 C8 177.1(6) . . . . ?
N9 N10 C8 C9 178.2(5) . . . . ?
N9 N10 C8 C7 -0.3(6) . . . . ?
O4 N3 C2 C3 175.9(6) . . . . ?
O4 N3 C2 C1 -5.4(9) . . . . ?
N2 N1 C1 C2 2.1(7) . . . . ?
N2 C3 C2 N3 -179.4(6) . . . . ?
N2 C3 C2 C1 1.7(7) . . . . ?
N16 N15 C10 N12 -174.9(5) . . . . ?
N16 N15 C10 N14 7.7(9) . . . . ?
N11 C7 C8 N10 178.0(6) . . . . ?
N11 C7 C8 C9 -0.1(11) . . . . ?
N11 C7 C6 N9 -178.1(5) . . . . ?
N8 N7 C5 N4 -177.8(5) . . . . ?
N8 N7 C5 N6 -2.3(10) . . . . ?
N1 N2 C3 C4 -179.1(5) . . . . ?
N1 N2 C3 C2 -0.5(7) . . . . ?
N1 C1 C2 N3 178.7(6) . . . . ?
N1 C1 C2 C3 -2.4(7) . . . . ?
C5 N4 C4 N5 1.6(7) . . . . ?
C5 N4 C4 C3 -176.3(5) . . . . ?
C5 N7 N8 O6 177.1(5) . . . . ?
C5 N7 N8 O7 -5.1(8) . . . . ?
C4 N5 N6 C5 1.4(6) . . . . ?
C4 N4 C5 N6 -0.6(6) . . . . ?
C4 N4 C5 N7 175.9(5) . . . . ?
C4 C3 C2 N3 -1.2(12) . . . . ?
C4 C3 C2 C1 179.9(7) . . . . ?
C10 N12 C9 N13 -0.1(7) . . . . ?
C10 N12 C9 C8 -177.1(5) . . . . ?
C10 N15 N16 O14 179.5(5) . . . . ?
C10 N15 N16 O13 -3.0(9) . . . . ?
C3 N2 N1 Co1 -177.4(4) . . . . ?
C3 N2 N1 C1 -1.0(7) . . . . ?
C9 N12 C10 N14 -0.4(6) . . . . ?
C9 N12 C10 N15 -178.4(5) . . . . ?
C9 N13 N14 C10 -0.8(6) . . . . ?
C8 N10 N9 Co2 177.6(4) . . . . ?
C8 N10 N9 C6 0.1(6) . . . . ?
C8 C7 C6 N9 -0.3(7) . . . . ?
C6 C7 C8 N10 0.4(6) . . . . ?
C6 C7 C8 C9 -177.7(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.491 -0.448 0.448 809.7 208.0 '1 DMF,1 DMF,1 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12octc_o_0m
_database_code_depnum_ccdc_archive 'CCDC 2258464'
loop_
_audit_author_name
_audit_author_address
Srinivas
;IIT Kanpur
India
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_12octc_o_0m         
;
PROBLEM: Short Inter D...A Contact  O6       ..O6       .       2.63 Ang.
RESPONSE: These are water H atoms forced into proximity by hydrogen bonds. H atom  positions are reliable. 
;
# Added during the CSD deposition process: Thursday 27 July 2023 07:50 AM
# end Validation Reply Form

_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C10 H16 N16 Ni2 O14), 2(C3 H7 N O)'
_chemical_formula_sum            'C11 H22 N10 Ni O9'
_chemical_formula_weight         497.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6407(7)
_cell_length_b                   12.0947(7)
_cell_length_c                   15.6754(9)
_cell_angle_alpha                68.215(2)
_cell_angle_beta                 87.615(2)
_cell_angle_gamma                85.471(2)
_cell_volume                     2042.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8183
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1121 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.8998.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43296
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5600
_reflns_number_total             7235
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7235
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+8.5078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Ni01-H1A \\sim Ni01-H1B
 with sigma of 0.02
 Ni02-H9A \\sim Ni02-H9B
 with sigma of 0.02
3.a Free rotating group:
 O1(H1A,H1B), O9(H9A,H9B)
3.b Rotating group:
 O2(H2A,H2B), O10(H10A,H10B), O3(H3A,H3B), O8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 N14(H14), N5(H5), C1(H1), C6(H6), C22(H22), C14(H14A), C19(H19), C13(H13)
3.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.92422(5) -0.07562(5) 0.62402(4) 0.01383(17) Uani 1 1 d D . . . .
Ni02 Ni 0.42133(5) 0.63865(5) -0.09842(4) 0.01529(17) Uani 1 1 d D . . . .
O2 O 0.8291(3) -0.1727(3) 0.5690(2) 0.0171(7) Uani 1 1 d . . . . .
H2A H 0.788526 -0.124638 0.524298 0.026 Uiso 1 1 d R U . . .
H2B H 0.779173 -0.210586 0.608718 0.026 Uiso 1 1 d R U . . .
O7 O 1.2527(3) 0.3163(3) 0.0220(2) 0.0219(8) Uani 1 1 d . . . . .
O10 O 0.3345(3) 0.5151(3) -0.1335(2) 0.0195(8) Uani 1 1 d . . . . .
H10A H 0.275954 0.550577 -0.165670 0.029 Uiso 1 1 d R U . . .
H10B H 0.306388 0.464306 -0.085061 0.029 Uiso 1 1 d R U . . .
O1 O 0.7888(3) -0.0582(3) 0.7118(2) 0.0225(8) Uani 1 1 d G . . . .
H1A H 0.720295 -0.037966 0.692273 0.034 Uiso 1 1 d DG U . . .
H1B H 0.781418 -0.113773 0.763909 0.034 Uiso 1 1 d DG U . . .
O14 O 0.7576(3) -0.0389(3) 0.3903(2) 0.0202(8) Uani 1 1 d . . . . .
O3 O 1.0214(3) 0.0108(3) 0.6874(2) 0.0217(8) Uani 1 1 d . . . . .
H3A H 0.999513 0.084555 0.668228 0.032 Uiso 1 1 d R U . . .
H3B H 1.091314 0.009176 0.669418 0.032 Uiso 1 1 d R U . . .
O13 O 0.6026(3) 0.0050(3) 0.4574(2) 0.0251(9) Uani 1 1 d . . . . .
O9 O 0.2786(3) 0.7632(4) -0.1325(2) 0.0293(9) Uani 1 1 d G . . . .
H9A H 0.231242 0.782435 -0.096852 0.044 Uiso 1 1 d DG U . . .
H9B H 0.263853 0.815049 -0.185572 0.044 Uiso 1 1 d DG U . . .
O6 O 1.0907(3) 0.4235(3) 0.0152(2) 0.0300(10) Uani 1 1 d . . . . .
O12 O 0.1669(3) 0.4253(3) 0.2979(2) 0.0276(9) Uani 1 1 d . . . . .
O4 O 0.6160(3) 0.3449(3) 0.4738(3) 0.0322(10) Uani 1 1 d . . . . .
O8 O 0.5121(3) 0.7616(3) -0.0649(3) 0.0275(9) Uani 1 1 d . . . . .
H8A H 0.485458 0.765362 -0.014601 0.041 Uiso 1 1 d R U . . .
H8B H 0.581797 0.734645 -0.053364 0.041 Uiso 1 1 d R U . . .
N1 N 0.8730(3) 0.0804(3) 0.5214(3) 0.0139(8) Uani 1 1 d . . . . .
N6 N 1.0173(3) 0.2319(4) 0.2732(3) 0.0154(9) Uani 1 1 d . . . . .
N2 N 0.9277(3) 0.1256(3) 0.4374(3) 0.0139(8) Uani 1 1 d . . . . .
N12 N 0.5203(3) 0.2811(3) 0.2320(3) 0.0155(9) Uani 1 1 d . . . . .
O5 O 0.6793(3) 0.4108(3) 0.3333(2) 0.0285(9) Uani 1 1 d . . . . .
N9 N 0.3678(3) 0.5577(4) 0.0330(3) 0.0177(9) Uani 1 1 d . . . . .
N10 N 0.4254(3) 0.4620(4) 0.0979(3) 0.0160(9) Uani 1 1 d . . . . .
N7 N 1.1421(3) 0.2712(4) 0.1458(3) 0.0182(9) Uani 1 1 d . . . . .
N3 N 0.6857(3) 0.3394(4) 0.4134(3) 0.0189(9) Uani 1 1 d . . . . .
N15 N 0.6474(3) 0.1200(4) 0.3125(3) 0.0181(9) Uani 1 1 d . . . . .
O15 O 0.5771(3) 0.0511(4) 0.6839(3) 0.0368(10) Uani 1 1 d . . . . .
O11 O 0.0911(3) 0.5840(4) 0.1928(3) 0.0384(11) Uani 1 1 d . . . . .
N14 N 0.4601(3) 0.1803(4) 0.3706(3) 0.0182(9) Uani 1 1 d . . . . .
H14 H 0.458988 0.125965 0.426555 0.022 Uiso 1 1 calc R U . . .
N16 N 0.6677(3) 0.0284(4) 0.3888(3) 0.0182(9) Uani 1 1 d . . . . .
N5 N 0.9590(3) 0.3881(4) 0.1566(3) 0.0180(9) Uani 1 1 d . . . . .
H5 H 0.957096 0.444003 0.101234 0.022 Uiso 1 1 calc R U . . .
N13 N 0.3743(3) 0.2678(4) 0.3339(3) 0.0179(9) Uani 1 1 d . . . . .
N8 N 1.1599(3) 0.3396(4) 0.0595(3) 0.0193(9) Uani 1 1 d . . . . .
N4 N 0.8776(3) 0.3797(4) 0.2246(3) 0.0182(9) Uani 1 1 d . . . . .
N11 N 0.1683(4) 0.5042(4) 0.2207(3) 0.0234(10) Uani 1 1 d . . . . .
O18 O 0.1038(4) 0.8244(4) -0.0449(3) 0.0511(13) Uani 1 1 d . . . . .
C3 C 0.8691(4) 0.2258(4) 0.3852(3) 0.0153(10) Uani 1 1 d . . . . .
N20 N -0.0765(4) 0.8911(4) -0.0190(3) 0.0312(11) Uani 1 1 d . . . . .
C8 C 0.3621(4) 0.4279(4) 0.1756(3) 0.0163(10) Uani 1 1 d . . . . .
C5 C 1.0418(4) 0.2991(4) 0.1866(3) 0.0171(10) Uani 1 1 d . . . . .
C10 C 0.5460(4) 0.1889(4) 0.3091(3) 0.0161(10) Uani 1 1 d . . . . .
C4 C 0.9179(4) 0.2840(4) 0.2930(3) 0.0154(10) Uani 1 1 d . . . . .
C1 C 0.7819(4) 0.1531(4) 0.5215(3) 0.0180(11) Uani 1 1 d . . . . .
H1 H 0.729315 0.142209 0.571498 0.022 Uiso 1 1 calc R U . . .
N17 N 1.1087(4) 0.3970(4) 0.5732(3) 0.0353(12) Uani 1 1 d . . . . .
C2 C 0.7746(4) 0.2480(4) 0.4373(3) 0.0162(10) Uani 1 1 d . . . . .
C9 C 0.4145(4) 0.3258(4) 0.2501(3) 0.0164(10) Uani 1 1 d . . . . .
O16 O 0.9904(4) 0.2475(4) 0.6423(4) 0.0555(14) Uani 1 1 d . . . . .
N19 N 0.3876(4) 0.6758(4) 0.2484(4) 0.0360(12) Uani 1 1 d . . . . .
C6 C 0.2696(4) 0.5833(5) 0.0712(3) 0.0210(11) Uani 1 1 d . . . . .
H6 H 0.213953 0.646364 0.041550 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2619(4) 0.5030(4) 0.1612(3) 0.0188(11) Uani 1 1 d . . . . .
O17 O 0.4377(5) 0.7827(5) 0.0979(3) 0.0617(14) Uani 1 1 d . . . . .
N18 N 0.4118(5) 0.1234(5) 0.7324(5) 0.0513(16) Uani 1 1 d . . . . .
C22 C 0.0130(5) 0.8836(5) -0.0720(4) 0.0335(14) Uani 1 1 d . . . . .
H22 H 0.006254 0.927537 -0.136153 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4132(6) 0.5710(5) 0.3282(4) 0.0378(15) Uani 1 1 d . . . . .
H17A H 0.350944 0.517053 0.339623 0.057 Uiso 1 1 calc R U . . .
H17B H 0.420470 0.593728 0.381517 0.057 Uiso 1 1 calc R U . . .
H17C H 0.485840 0.530447 0.318145 0.057 Uiso 1 1 calc R U . . .
C16 C 1.1850(6) 0.4565(6) 0.4956(4) 0.0446(17) Uani 1 1 d . . . . .
H16A H 1.262412 0.455744 0.518230 0.067 Uiso 1 1 calc R U . . .
H16B H 1.154941 0.539188 0.463851 0.067 Uiso 1 1 calc R U . . .
H16C H 1.188786 0.414328 0.452765 0.067 Uiso 1 1 calc R U . . .
C14 C 1.0552(5) 0.3026(6) 0.5776(5) 0.0410(16) Uani 1 1 d . . . . .
H14A H 1.066798 0.274849 0.528411 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4539(6) 0.6969(6) 0.1724(5) 0.0453(17) Uani 1 1 d . . . . .
H19 H 0.518257 0.642112 0.175611 0.054 Uiso 1 1 calc R U . . .
C20 C -0.0737(6) 0.8235(6) 0.0795(4) 0.0399(15) Uani 1 1 d . . . . .
H20A H -0.133088 0.765629 0.096296 0.060 Uiso 1 1 calc R U . . .
H20B H -0.088457 0.878071 0.112425 0.060 Uiso 1 1 calc R U . . .
H20C H 0.002212 0.781110 0.096023 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5050(6) 0.0444(7) 0.7415(5) 0.0483(18) Uani 1 1 d . . . . .
H13 H 0.513196 -0.021203 0.798310 0.058 Uiso 1 1 calc R U . . .
C21 C -0.1809(5) 0.9638(6) -0.0563(5) 0.0445(17) Uani 1 1 d . . . . .
H21A H -0.193334 1.026446 -0.030608 0.067 Uiso 1 1 calc R U . . .
H21B H -0.246641 0.913707 -0.040226 0.067 Uiso 1 1 calc R U . . .
H21C H -0.173343 1.000569 -0.123298 0.067 Uiso 1 1 calc R U . . .
C15 C 1.0958(6) 0.4459(7) 0.6457(5) 0.0486(18) Uani 1 1 d . . . . .
H15A H 1.171363 0.444065 0.671652 0.073 Uiso 1 1 calc R U . . .
H15B H 1.044419 0.397853 0.694116 0.073 Uiso 1 1 calc R U . . .
H15C H 1.062842 0.528434 0.619991 0.073 Uiso 1 1 calc R U . . .
C18 C 0.2865(6) 0.7501(7) 0.2487(6) 0.060(2) Uani 1 1 d . . . . .
H18A H 0.242684 0.765963 0.192886 0.089 Uiso 1 1 calc R U . . .
H18B H 0.308450 0.825735 0.250690 0.089 Uiso 1 1 calc R U . . .
H18C H 0.238859 0.709895 0.302790 0.089 Uiso 1 1 calc R U . . .
C11 C 0.3975(7) 0.2276(7) 0.6474(8) 0.086(3) Uani 1 1 d . . . . .
H11A H 0.464682 0.229895 0.607063 0.129 Uiso 1 1 calc R U . . .
H11B H 0.390471 0.300242 0.661535 0.129 Uiso 1 1 calc R U . . .
H11C H 0.327816 0.222518 0.616402 0.129 Uiso 1 1 calc R U . . .
C12 C 0.3269(9) 0.1012(12) 0.8047(10) 0.128(6) Uani 1 1 d . . . . .
H12A H 0.257067 0.076456 0.785995 0.192 Uiso 1 1 calc R U . . .
H12B H 0.308322 0.174235 0.817273 0.192 Uiso 1 1 calc R U . . .
H12C H 0.357281 0.037775 0.860369 0.192 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
Ni01 O2 2.093(3) . ?
Ni01 O1 2.098(3) . ?
Ni01 O3 2.100(4) . ?
Ni01 N1 2.038(4) . ?
Ni01 N6 2.064(4) 2_756 ?
Ni01 N2 2.095(4) 2_756 ?
Ni02 O10 2.109(4) . ?
Ni02 O9 2.097(4) . ?
Ni02 O8 2.117(4) . ?
Ni02 N12 2.065(4) 2_665 ?
Ni02 N9 2.021(4) . ?
Ni02 N10 2.077(4) 2_665 ?
O2 H2A 0.8571 . ?
O2 H2B 0.8576 . ?
O7 N8 1.271(5) . ?
O10 H10A 0.8515 . ?
O10 H10B 0.8516 . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8501 . ?
O14 N16 1.269(5) . ?
O3 H3A 0.8503 . ?
O3 H3B 0.8508 . ?
O13 N16 1.246(5) . ?
O9 H9A 0.8492 . ?
O9 H9B 0.8494 . ?
O6 N8 1.247(5) . ?
O12 N11 1.232(5) . ?
O4 N3 1.239(5) . ?
O8 H8A 0.8506 . ?
O8 H8B 0.8507 . ?
N1 N2 1.374(5) . ?
N1 C1 1.324(6) . ?
N6 C5 1.330(6) . ?
N6 C4 1.354(6) . ?
N2 C3 1.336(6) . ?
N12 C10 1.332(6) . ?
N12 C9 1.367(6) . ?
O5 N3 1.233(5) . ?
N9 N10 1.373(5) . ?
N9 C6 1.336(6) . ?
N10 C8 1.340(6) . ?
N7 N8 1.315(5) . ?
N7 C5 1.387(6) . ?
N3 C2 1.407(6) . ?
N15 N16 1.309(5) . ?
N15 C10 1.381(6) . ?
O15 C13 1.190(8) . ?
O11 N11 1.230(5) . ?
N14 H14 0.8800 . ?
N14 N13 1.371(5) . ?
N14 C10 1.342(6) . ?
N5 H5 0.8800 . ?
N5 N4 1.376(5) . ?
N5 C5 1.345(6) . ?
N13 C9 1.324(6) . ?
N4 C4 1.321(6) . ?
N11 C7 1.407(6) . ?
O18 C22 1.226(7) . ?
C3 C4 1.465(6) . ?
C3 C2 1.410(7) . ?
N20 C22 1.325(7) . ?
N20 C20 1.454(7) . ?
N20 C21 1.449(7) . ?
C8 C9 1.460(7) . ?
C8 C7 1.393(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(7) . ?
N17 C16 1.465(7) . ?
N17 C14 1.322(8) . ?
N17 C15 1.461(8) . ?
O16 C14 1.246(8) . ?
N19 C17 1.434(8) . ?
N19 C19 1.345(8) . ?
N19 C18 1.424(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(7) . ?
O17 C19 1.251(8) . ?
N18 C13 1.364(9) . ?
N18 C11 1.460(11) . ?
N18 C12 1.434(11) . ?
C22 H22 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 H13 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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 Ni01 O1 93.03(14) . . ?
O2 Ni01 O3 175.98(13) . . ?
O2 Ni01 N2 88.46(14) . 2_756 ?
O1 Ni01 O3 86.09(14) . . ?
N1 Ni01 O2 91.16(14) . . ?
N1 Ni01 O1 92.84(14) . . ?
N1 Ni01 O3 92.80(15) . . ?
N1 Ni01 N6 177.74(15) . 2_756 ?
N1 Ni01 N2 99.94(15) . 2_756 ?
N6 Ni01 O2 90.22(15) 2_756 . ?
N6 Ni01 O1 88.86(14) 2_756 . ?
N6 Ni01 O3 85.84(15) 2_756 . ?
N6 Ni01 N2 78.31(15) 2_756 2_756 ?
N2 Ni01 O1 167.10(14) 2_756 . ?
N2 Ni01 O3 91.54(15) 2_756 . ?
O10 Ni02 O8 178.61(14) . . ?
O9 Ni02 O10 91.96(15) . . ?
O9 Ni02 O8 89.07(16) . . ?
N12 Ni02 O10 91.43(14) 2_665 . ?
N12 Ni02 O9 87.72(14) 2_665 . ?
N12 Ni02 O8 87.67(15) 2_665 . ?
N12 Ni02 N10 78.18(15) 2_665 2_665 ?
N9 Ni02 O10 88.70(15) . . ?
N9 Ni02 O9 93.63(15) . . ?
N9 Ni02 O8 92.18(16) . . ?
N9 Ni02 N12 178.63(16) . 2_665 ?
N9 Ni02 N10 100.47(16) . 2_665 ?
N10 Ni02 O10 88.70(14) 2_665 . ?
N10 Ni02 O9 165.90(14) 2_665 . ?
N10 Ni02 O8 90.08(15) 2_665 . ?
Ni01 O2 H2A 109.8 . . ?
Ni01 O2 H2B 109.8 . . ?
H2A O2 H2B 104.1 . . ?
Ni02 O10 H10A 109.6 . . ?
Ni02 O10 H10B 109.5 . . ?
H10A O10 H10B 104.4 . . ?
Ni01 O1 H1A 121.1 . . ?
Ni01 O1 H1B 118.9 . . ?
H1A O1 H1B 104.5 . . ?
Ni01 O3 H3A 109.4 . . ?
Ni01 O3 H3B 109.3 . . ?
H3A O3 H3B 104.5 . . ?
Ni02 O9 H9A 128.6 . . ?
Ni02 O9 H9B 125.8 . . ?
H9A O9 H9B 104.6 . . ?
Ni02 O8 H8A 109.2 . . ?
Ni02 O8 H8B 109.3 . . ?
H8A O8 H8B 104.5 . . ?
N2 N1 Ni01 124.4(3) . . ?
C1 N1 Ni01 127.3(3) . . ?
C1 N1 N2 108.3(4) . . ?
C5 N6 Ni01 140.2(3) . 2_756 ?
C5 N6 C4 104.6(4) . . ?
C4 N6 Ni01 115.0(3) . 2_756 ?
N1 N2 Ni01 135.6(3) . 2_756 ?
C3 N2 Ni01 115.5(3) . 2_756 ?
C3 N2 N1 108.9(4) . . ?
C10 N12 Ni02 141.0(3) . 2_665 ?
C10 N12 C9 104.0(4) . . ?
C9 N12 Ni02 114.6(3) . 2_665 ?
N10 N9 Ni02 125.0(3) . . ?
C6 N9 Ni02 126.9(3) . . ?
C6 N9 N10 108.0(4) . . ?
N9 N10 Ni02 134.5(3) . 2_665 ?
C8 N10 Ni02 116.7(3) . 2_665 ?
C8 N10 N9 108.7(4) . . ?
N8 N7 C5 116.1(4) . . ?
O4 N3 C2 118.6(4) . . ?
O5 N3 O4 122.3(4) . . ?
O5 N3 C2 119.1(4) . . ?
N16 N15 C10 116.8(4) . . ?
N13 N14 H14 124.7 . . ?
C10 N14 H14 124.7 . . ?
C10 N14 N13 110.5(4) . . ?
O14 N16 N15 117.0(4) . . ?
O13 N16 O14 120.1(4) . . ?
O13 N16 N15 122.9(4) . . ?
N4 N5 H5 124.7 . . ?
C5 N5 H5 124.7 . . ?
C5 N5 N4 110.5(4) . . ?
C9 N13 N14 102.4(4) . . ?
O7 N8 N7 116.6(4) . . ?
O6 N8 O7 120.5(4) . . ?
O6 N8 N7 122.9(4) . . ?
C4 N4 N5 102.1(4) . . ?
O12 N11 C7 118.8(4) . . ?
O11 N11 O12 123.0(4) . . ?
O11 N11 C7 118.2(4) . . ?
N2 C3 C4 114.8(4) . . ?
N2 C3 C2 108.2(4) . . ?
C2 C3 C4 136.9(4) . . ?
C22 N20 C20 120.5(5) . . ?
C22 N20 C21 121.8(5) . . ?
C21 N20 C20 117.7(5) . . ?
N10 C8 C9 113.9(4) . . ?
N10 C8 C7 108.4(4) . . ?
C7 C8 C9 137.7(4) . . ?
N6 C5 N7 119.2(4) . . ?
N6 C5 N5 108.4(4) . . ?
N5 C5 N7 132.4(4) . . ?
N12 C10 N15 118.9(4) . . ?
N12 C10 N14 109.1(4) . . ?
N14 C10 N15 132.0(4) . . ?
N6 C4 C3 116.3(4) . . ?
N4 C4 N6 114.3(4) . . ?
N4 C4 C3 129.4(4) . . ?
N1 C1 H1 125.1 . . ?
N1 C1 C2 109.7(4) . . ?
C2 C1 H1 125.1 . . ?
C14 N17 C16 121.4(5) . . ?
C14 N17 C15 121.6(5) . . ?
C15 N17 C16 117.0(5) . . ?
N3 C2 C3 130.6(4) . . ?
C1 C2 N3 124.4(4) . . ?
C1 C2 C3 104.9(4) . . ?
N12 C9 C8 116.4(4) . . ?
N13 C9 N12 114.0(4) . . ?
N13 C9 C8 129.6(4) . . ?
C19 N19 C17 119.5(6) . . ?
C19 N19 C18 121.2(6) . . ?
C18 N19 C17 119.1(6) . . ?
N9 C6 H6 125.4 . . ?
N9 C6 C7 109.2(4) . . ?
C7 C6 H6 125.4 . . ?
C8 C7 N11 130.5(4) . . ?
C6 C7 N11 123.8(4) . . ?
C6 C7 C8 105.7(4) . . ?
C13 N18 C11 119.3(6) . . ?
C13 N18 C12 119.9(8) . . ?
C12 N18 C11 120.8(8) . . ?
O18 C22 N20 125.2(6) . . ?
O18 C22 H22 117.4 . . ?
N20 C22 H22 117.4 . . ?
N19 C17 H17A 109.5 . . ?
N19 C17 H17B 109.5 . . ?
N19 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N17 C16 H16A 109.5 . . ?
N17 C16 H16B 109.5 . . ?
N17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N17 C14 H14A 117.9 . . ?
O16 C14 N17 124.2(6) . . ?
O16 C14 H14A 117.9 . . ?
N19 C19 H19 117.3 . . ?
O17 C19 N19 125.3(7) . . ?
O17 C19 H19 117.3 . . ?
N20 C20 H20A 109.5 . . ?
N20 C20 H20B 109.5 . . ?
N20 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O15 C13 N18 125.2(7) . . ?
O15 C13 H13 117.4 . . ?
N18 C13 H13 117.4 . . ?
N20 C21 H21A 109.5 . . ?
N20 C21 H21B 109.5 . . ?
N20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N17 C15 H15A 109.5 . . ?
N17 C15 H15B 109.5 . . ?
N17 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N19 C18 H18A 109.5 . . ?
N19 C18 H18B 109.5 . . ?
N19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N18 C11 H11A 109.5 . . ?
N18 C11 H11B 109.5 . . ?
N18 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N18 C12 H12A 109.5 . . ?
N18 C12 H12B 109.5 . . ?
N18 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Ni01 N1 N2 Ni01 -3.3(6) . . . 2_756 ?
Ni01 N1 N2 C3 177.3(3) . . . . ?
Ni01 N1 C1 C2 -177.9(3) . . . . ?
Ni01 N6 C5 N7 -7.6(8) 2_756 . . . ?
Ni01 N6 C5 N5 174.4(4) 2_756 . . . ?
Ni01 N6 C4 N4 -175.9(3) 2_756 . . . ?
Ni01 N6 C4 C3 2.8(5) 2_756 . . . ?
Ni01 N2 C3 C4 0.5(5) 2_756 . . . ?
Ni01 N2 C3 C2 -178.5(3) 2_756 . . . ?
Ni02 N12 C10 N15 5.5(8) 2_665 . . . ?
Ni02 N12 C10 N14 -172.6(4) 2_665 . . . ?
Ni02 N12 C9 N13 175.2(3) 2_665 . . . ?
Ni02 N12 C9 C8 -4.2(6) 2_665 . . . ?
Ni02 N9 N10 Ni02 0.6(6) . . . 2_665 ?
Ni02 N9 N10 C8 -176.7(3) . . . . ?
Ni02 N9 C6 C7 176.5(3) . . . . ?
Ni02 N10 C8 C9 1.9(5) 2_665 . . . ?
Ni02 N10 C8 C7 -178.2(3) 2_665 . . . ?
O12 N11 C7 C8 -3.6(9) . . . . ?
O12 N11 C7 C6 176.3(5) . . . . ?
O4 N3 C2 C3 -174.7(5) . . . . ?
O4 N3 C2 C1 8.8(7) . . . . ?
N1 N2 C3 C4 -179.9(4) . . . . ?
N1 N2 C3 C2 1.1(5) . . . . ?
N1 C1 C2 N3 177.8(4) . . . . ?
N1 C1 C2 C3 0.6(6) . . . . ?
N2 N1 C1 C2 0.0(5) . . . . ?
N2 C3 C4 N6 -2.2(6) . . . . ?
N2 C3 C4 N4 176.2(5) . . . . ?
N2 C3 C2 N3 -178.0(5) . . . . ?
N2 C3 C2 C1 -1.0(5) . . . . ?
O5 N3 C2 C3 5.5(8) . . . . ?
O5 N3 C2 C1 -170.9(5) . . . . ?
N9 N10 C8 C9 179.8(4) . . . . ?
N9 N10 C8 C7 -0.3(6) . . . . ?
N9 C6 C7 N11 -179.3(5) . . . . ?
N9 C6 C7 C8 0.6(6) . . . . ?
N10 N9 C6 C7 -0.8(6) . . . . ?
N10 C8 C9 N12 1.5(6) . . . . ?
N10 C8 C9 N13 -177.7(5) . . . . ?
N10 C8 C7 N11 179.7(5) . . . . ?
N10 C8 C7 C6 -0.2(6) . . . . ?
O11 N11 C7 C8 176.8(5) . . . . ?
O11 N11 C7 C6 -3.3(8) . . . . ?
N14 N13 C9 N12 -0.5(6) . . . . ?
N14 N13 C9 C8 178.7(5) . . . . ?
N16 N15 C10 N12 -178.2(4) . . . . ?
N16 N15 C10 N14 -0.5(8) . . . . ?
N5 N4 C4 N6 -0.3(5) . . . . ?
N5 N4 C4 C3 -178.7(5) . . . . ?
N13 N14 C10 N12 0.5(6) . . . . ?
N13 N14 C10 N15 -177.3(5) . . . . ?
N8 N7 C5 N6 178.6(4) . . . . ?
N8 N7 C5 N5 -4.0(8) . . . . ?
N4 N5 C5 N6 -0.3(6) . . . . ?
N4 N5 C5 N7 -177.9(5) . . . . ?
C5 N6 C4 N4 0.1(6) . . . . ?
C5 N6 C4 C3 178.8(4) . . . . ?
C5 N7 N8 O7 178.6(4) . . . . ?
C5 N7 N8 O6 -1.3(7) . . . . ?
C5 N5 N4 C4 0.3(5) . . . . ?
C10 N12 C9 N13 0.8(6) . . . . ?
C10 N12 C9 C8 -178.6(4) . . . . ?
C10 N15 N16 O14 176.3(4) . . . . ?
C10 N15 N16 O13 -2.7(7) . . . . ?
C10 N14 N13 C9 0.0(5) . . . . ?
C4 N6 C5 N7 178.1(4) . . . . ?
C4 N6 C5 N5 0.1(5) . . . . ?
C4 C3 C2 N3 3.3(10) . . . . ?
C4 C3 C2 C1 -179.7(6) . . . . ?
C1 N1 N2 Ni01 178.8(4) . . . 2_756 ?
C1 N1 N2 C3 -0.7(5) . . . . ?
C2 C3 C4 N6 176.5(5) . . . . ?
C2 C3 C4 N4 -5.1(10) . . . . ?
C9 N12 C10 N15 177.4(4) . . . . ?
C9 N12 C10 N14 -0.7(5) . . . . ?
C9 C8 C7 N11 -0.4(11) . . . . ?
C9 C8 C7 C6 179.7(6) . . . . ?
C6 N9 N10 Ni02 178.0(4) . . . 2_665 ?
C6 N9 N10 C8 0.7(5) . . . . ?
C7 C8 C9 N12 -178.4(6) . . . . ?
C7 C8 C9 N13 2.4(10) . . . . ?
C17 N19 C19 O17 177.4(6) . . . . ?
C16 N17 C14 O16 179.1(6) . . . . ?
C20 N20 C22 O18 -1.9(10) . . . . ?
C21 N20 C22 O18 179.6(6) . . . . ?
C15 N17 C14 O16 -0.1(10) . . . . ?
C18 N19 C19 O17 2.8(10) . . . . ?
C11 N18 C13 O15 -1.8(11) . . . . ?
C12 N18 C13 O15 175.9(7) . . . . ?

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

data_21novb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2258461'
loop_
_audit_author_name
_audit_author_address
Srinivas
;IIT Kanpur
India
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_21novb_0m_a         
;
PROBLEM: Short Inter D...A Contact  O6       ..O6       .       2.68 Ang.
RESPONSE: These are water H atoms forced into proximity by hydrogen bonds. H atom  positions are reliable.
;
_vrf_PLAT971_21novb_0m_a         
;
PROBLEM: Check Calcd Resid. Dens.  1.18Ang From O17             3.19 eA-3
RESPONSE: This metal complex crystalized with four DMF solvent molecules which are slightly distorted. This alert is may be because of that. 
;
# Added during the CSD deposition process: Thursday 27 July 2023 07:46 AM
# end Validation Reply Form

_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C5 H8 N8 O7 Zn), 4(C3 H7 N O)'
_chemical_formula_sum            'C22 H44 N20 O18 Zn2'
_chemical_formula_weight         1007.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7885(4)
_cell_length_b                   12.0697(4)
_cell_length_c                   15.7929(6)
_cell_angle_alpha                68.2650(10)
_cell_angle_beta                 87.1700(10)
_cell_angle_gamma                84.8060(10)
_cell_volume                     2078.44(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1283 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34401
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8721
_reflns_number_total             10350
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.048
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0019(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10350
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+4.2169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Zn2-H10A \\sim Zn2-H10B
 with sigma of 0.02
 Zn1-H2A \\sim Zn1-H2B
 with sigma of 0.02
3.a Free rotating group:
 O10(H10A,H10B), O2(H2A,H2B)
3.b Rotating group:
 O8(H8A,H8B), O1(H1A,H1B), O9(H9A,H9B), O3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 N6(H6A), N14(H14), C1(H1), C6(H6), C22(H22), C16(H16), C13(H13), C19(H19)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C12(H12A,H12B,H12C), C21(H21A,H21B,
 H21C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C14(H14A,
 H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.92129(2) -0.07237(3) 0.62324(2) 0.01397(9) Uani 1 1 d D . . . .
Zn1 Zn 0.41912(3) 0.63906(3) -0.09646(2) 0.01568(9) Uani 1 1 d D . . . .
O8 O 0.82641(15) -0.17366(16) 0.56860(12) 0.0169(4) Uani 1 1 d . . . . .
H8A H 0.790748 -0.126368 0.521386 0.025 Uiso 1 1 d R U . . .
H8B H 0.773731 -0.206230 0.606316 0.025 Uiso 1 1 d R U . . .
O14 O 1.25014(16) 0.31556(18) 0.02398(13) 0.0208(4) Uani 1 1 d . . . . .
O6 O 0.60137(17) 0.00453(19) 0.45708(13) 0.0245(4) Uani 1 1 d . . . . .
O10 O 0.78680(17) -0.05714(18) 0.71428(13) 0.0220(4) Uani 1 1 d G . . . .
H10A H 0.719692 -0.025798 0.699497 0.033 Uiso 1 1 d DG U . . .
H10B H 0.778910 -0.110940 0.766770 0.033 Uiso 1 1 d DG U . . .
O1 O 0.33152(16) 0.50997(17) -0.13131(13) 0.0188(4) Uani 1 1 d . . . . .
H1A H 0.275067 0.545838 -0.164959 0.028 Uiso 1 1 d R U . . .
H1B H 0.301748 0.461188 -0.083300 0.028 Uiso 1 1 d R U . . .
O7 O 0.75733(16) -0.03793(17) 0.39124(13) 0.0198(4) Uani 1 1 d . . . . .
O5 O 0.16719(18) 0.42318(18) 0.29901(13) 0.0242(4) Uani 1 1 d . . . . .
O9 O 1.02245(17) 0.01566(18) 0.68702(13) 0.0209(4) Uani 1 1 d . . . . .
H9A H 1.002248 0.090186 0.667252 0.031 Uiso 1 1 d R U . . .
H9B H 1.091647 0.011533 0.669695 0.031 Uiso 1 1 d R U . . .
O13 O 1.09055(18) 0.4244(2) 0.01733(13) 0.0292(5) Uani 1 1 d . . . . .
O11 O 0.61261(19) 0.3495(2) 0.46747(15) 0.0316(5) Uani 1 1 d . . . . .
O12 O 0.67841(18) 0.41452(19) 0.32898(13) 0.0270(5) Uani 1 1 d . . . . .
O3 O 0.5169(2) 0.76531(19) -0.06437(16) 0.0284(5) Uani 1 1 d . . . . .
H3A H 0.498568 0.763544 -0.011040 0.043 Uiso 1 1 d R U . . .
H3B H 0.587322 0.741226 -0.060934 0.043 Uiso 1 1 d R U . . .
O2 O 0.28136(19) 0.7695(2) -0.13317(14) 0.0307(5) Uani 1 1 d G . . . .
H2A H 0.220793 0.776865 -0.103618 0.046 Uiso 1 1 d DG U . . .
H2B H 0.271323 0.822638 -0.186099 0.046 Uiso 1 1 d DG U . . .
N4 N 0.51960(18) 0.28089(19) 0.23245(14) 0.0148(4) Uani 1 1 d . . . . .
O16 O 0.57817(18) 0.0547(2) 0.68284(16) 0.0320(5) Uani 1 1 d . . . . .
N15 N 1.13992(19) 0.27173(19) 0.14645(14) 0.0158(4) Uani 1 1 d . . . . .
N12 N 1.01692(18) 0.23259(19) 0.27318(14) 0.0141(4) Uani 1 1 d . . . . .
O4 O 0.0900(2) 0.5819(2) 0.19504(15) 0.0347(6) Uani 1 1 d . . . . .
N10 N 0.92542(18) 0.12798(19) 0.43745(14) 0.0139(4) Uani 1 1 d . . . . .
N5 N 0.37394(19) 0.2671(2) 0.33241(15) 0.0174(4) Uani 1 1 d . . . . .
N9 N 0.86965(19) 0.08511(19) 0.51992(14) 0.0159(4) Uani 1 1 d . . . . .
N1 N 0.36502(19) 0.5600(2) 0.03568(15) 0.0169(4) Uani 1 1 d . . . . .
N16 N 1.15863(19) 0.3394(2) 0.06122(15) 0.0169(4) Uani 1 1 d . . . . .
N6 N 0.45958(19) 0.1804(2) 0.36978(15) 0.0173(4) Uani 1 1 d . . . . .
H6A H 0.458357 0.126840 0.425646 0.021 Uiso 1 1 calc R U . . .
N14 N 0.95721(19) 0.3881(2) 0.15700(15) 0.0170(4) Uani 1 1 d . . . . .
H14 H 0.954906 0.443784 0.101941 0.020 Uiso 1 1 calc R U . . .
N7 N 0.64655(19) 0.1201(2) 0.31309(15) 0.0174(4) Uani 1 1 d . . . . .
N11 N 0.68275(19) 0.3436(2) 0.40814(15) 0.0177(4) Uani 1 1 d . . . . .
N2 N 0.42335(18) 0.46412(19) 0.09810(14) 0.0149(4) Uani 1 1 d . . . . .
N8 N 0.66661(19) 0.0280(2) 0.38905(15) 0.0169(4) Uani 1 1 d . . . . .
O18 O 0.0985(2) 0.8204(2) -0.04679(17) 0.0418(6) Uani 1 1 d . . . . .
N3 N 0.16773(19) 0.5025(2) 0.22284(15) 0.0177(4) Uani 1 1 d . . . . .
N13 N 0.87635(19) 0.3798(2) 0.22396(14) 0.0171(4) Uani 1 1 d . . . . .
N17 N 1.1103(2) 0.4008(2) 0.57122(19) 0.0291(6) Uani 1 1 d . . . . .
N20 N -0.0774(2) 0.8910(2) -0.01840(18) 0.0270(5) Uani 1 1 d . . . . .
C10 C 1.0407(2) 0.2998(2) 0.18677(17) 0.0143(5) Uani 1 1 d . . . . .
C9 C 0.9162(2) 0.2846(2) 0.29266(17) 0.0137(5) Uani 1 1 d . . . . .
C4 C 0.4145(2) 0.3255(2) 0.24997(17) 0.0136(5) Uani 1 1 d . . . . .
C5 C 0.5456(2) 0.1882(2) 0.30951(17) 0.0150(5) Uani 1 1 d . . . . .
C3 C 0.3618(2) 0.4279(2) 0.17600(16) 0.0137(5) Uani 1 1 d . . . . .
C8 C 0.8675(2) 0.2286(2) 0.38359(16) 0.0136(5) Uani 1 1 d . . . . .
C7 C 0.7715(2) 0.2507(2) 0.43379(17) 0.0156(5) Uani 1 1 d . . . . .
C2 C 0.2612(2) 0.5030(2) 0.16225(16) 0.0146(5) Uani 1 1 d . . . . .
C1 C 0.2675(2) 0.5846(2) 0.07349(17) 0.0181(5) Uani 1 1 d . . . . .
H1 H 0.211635 0.647607 0.044551 0.022 Uiso 1 1 calc R U . . .
N19 N 0.3841(2) 0.6789(3) 0.2497(2) 0.0344(6) Uani 1 1 d . . . . .
O15 O 0.9939(2) 0.2525(2) 0.6395(2) 0.0560(9) Uani 1 1 d . . . . .
C6 C 0.7779(2) 0.1577(2) 0.51845(18) 0.0178(5) Uani 1 1 d . . . . .
H6 H 0.724780 0.147922 0.567468 0.021 Uiso 1 1 calc R U . . .
N18 N 0.4114(2) 0.1293(3) 0.7251(3) 0.0443(8) Uani 1 1 d . . . . .
C22 C 0.0090(3) 0.8825(3) -0.0732(2) 0.0274(6) Uani 1 1 d . . . . .
H22 H 0.001454 0.926869 -0.136644 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4126(3) 0.5717(3) 0.3267(2) 0.0310(7) Uani 1 1 d . . . . .
H18A H 0.354215 0.515316 0.335677 0.046 Uiso 1 1 calc R U . . .
H18B H 0.416222 0.591396 0.381324 0.046 Uiso 1 1 calc R U . . .
H18C H 0.486706 0.535306 0.315561 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5013(3) 0.0495(3) 0.7386(3) 0.0333(7) Uani 1 1 d . . . . .
H16 H 0.505860 -0.015689 0.795523 0.040 Uiso 1 1 calc R U . . .
C20 C -0.0738(3) 0.8227(3) 0.0790(2) 0.0350(8) Uani 1 1 d . . . . .
H20A H -0.132645 0.765556 0.096028 0.052 Uiso 1 1 calc R U . . .
H20B H -0.087663 0.877260 0.112163 0.052 Uiso 1 1 calc R U . . .
H20C H 0.001251 0.779335 0.094661 0.052 Uiso 1 1 calc R U . . .
C12 C 1.1850(3) 0.4603(3) 0.4948(2) 0.0395(8) Uani 1 1 d . . . . .
H12A H 1.191336 0.416878 0.452989 0.059 Uiso 1 1 calc R U . . .
H12B H 1.260635 0.461576 0.517389 0.059 Uiso 1 1 calc R U . . .
H12C H 1.153393 0.542500 0.462511 0.059 Uiso 1 1 calc R U . . .
C21 C -0.1813(3) 0.9662(3) -0.0541(3) 0.0396(8) Uani 1 1 d . . . . .
H21A H -0.192020 1.029100 -0.028498 0.059 Uiso 1 1 calc R U . . .
H21B H -0.246688 0.917173 -0.037104 0.059 Uiso 1 1 calc R U . . .
H21C H -0.175101 1.002859 -0.120684 0.059 Uiso 1 1 calc R U . . .
C13 C 1.0580(3) 0.3067(3) 0.5759(3) 0.0394(8) Uani 1 1 d . . . . .
H13 H 1.070348 0.278408 0.527227 0.047 Uiso 1 1 calc R U . . .
O17 O 0.4386(4) 0.7867(3) 0.1008(2) 0.0761(11) Uani 1 1 d . . . . .
C11 C 1.0964(4) 0.4497(4) 0.6429(3) 0.0446(10) Uani 1 1 d . . . . .
H11A H 1.170707 0.446458 0.669379 0.067 Uiso 1 1 calc R U . . .
H11B H 1.044690 0.402585 0.690434 0.067 Uiso 1 1 calc R U . . .
H11C H 1.064618 0.532976 0.617233 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3987(4) 0.2307(4) 0.6401(4) 0.0619(14) Uani 1 1 d . . . . .
H15A H 0.468381 0.234500 0.602990 0.093 Uiso 1 1 calc R U . . .
H15B H 0.384958 0.304387 0.652762 0.093 Uiso 1 1 calc R U . . .
H15C H 0.334080 0.221775 0.607000 0.093 Uiso 1 1 calc R U . . .
C19 C 0.4523(4) 0.7043(5) 0.1738(3) 0.0619(14) Uani 1 1 d . . . . .
H19 H 0.518519 0.651519 0.178306 0.074 Uiso 1 1 calc R U . . .
C17 C 0.2809(4) 0.7497(5) 0.2519(5) 0.082(2) Uani 1 1 d . . . . .
H17A H 0.215771 0.708399 0.245706 0.123 Uiso 1 1 calc R U . . .
H17B H 0.281732 0.827413 0.201571 0.123 Uiso 1 1 calc R U . . .
H17C H 0.274334 0.761900 0.310022 0.123 Uiso 1 1 calc R U . . .
C14 C 0.3216(4) 0.1126(6) 0.7940(5) 0.087(2) Uani 1 1 d . . . . .
H14A H 0.252119 0.094675 0.771506 0.131 Uiso 1 1 calc R U . . .
H14B H 0.306553 0.185846 0.807125 0.131 Uiso 1 1 calc R U . . .
H14C H 0.345409 0.045995 0.849749 0.131 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
Zn2 O8 2.1481(19) . ?
Zn2 O10 2.1289(19) . ?
Zn2 O9 2.169(2) . ?
Zn2 N12 2.113(2) 2_756 ?
Zn2 N10 2.173(2) 2_756 ?
Zn2 N9 2.059(2) . ?
Zn1 O1 2.186(2) . ?
Zn1 O3 2.204(2) . ?
Zn1 O2 2.099(2) . ?
Zn1 N4 2.122(2) 2_665 ?
Zn1 N1 2.044(2) . ?
Zn1 N2 2.145(2) 2_665 ?
O8 H8A 0.8549 . ?
O8 H8B 0.8539 . ?
O14 N16 1.265(3) . ?
O6 N8 1.248(3) . ?
O10 H10A 0.8498 . ?
O10 H10B 0.8498 . ?
O1 H1A 0.8515 . ?
O1 H1B 0.8516 . ?
O7 N8 1.268(3) . ?
O5 N3 1.229(3) . ?
O9 H9A 0.8508 . ?
O9 H9B 0.8506 . ?
O13 N16 1.247(3) . ?
O11 N11 1.236(3) . ?
O12 N11 1.226(3) . ?
O3 H3A 0.8521 . ?
O3 H3B 0.8516 . ?
O2 H2A 0.8495 . ?
O2 H2B 0.8502 . ?
N4 C4 1.363(3) . ?
N4 C5 1.339(3) . ?
O16 C16 1.222(4) . ?
N15 N16 1.310(3) . ?
N15 C10 1.380(3) . ?
N12 C10 1.335(3) . ?
N12 C9 1.367(3) . ?
O4 N3 1.233(3) . ?
N10 N9 1.369(3) . ?
N10 C8 1.344(3) . ?
N5 N6 1.369(3) . ?
N5 C4 1.319(3) . ?
N9 C6 1.325(3) . ?
N1 N2 1.364(3) . ?
N1 C1 1.330(3) . ?
N6 H6A 0.8800 . ?
N6 C5 1.341(3) . ?
N14 H14 0.8800 . ?
N14 N13 1.370(3) . ?
N14 C10 1.346(3) . ?
N7 N8 1.313(3) . ?
N7 C5 1.375(3) . ?
N11 C7 1.418(3) . ?
N2 C3 1.343(3) . ?
O18 C22 1.231(4) . ?
N3 C2 1.422(3) . ?
N13 C9 1.322(3) . ?
N17 C12 1.454(4) . ?
N17 C13 1.318(4) . ?
N17 C11 1.454(4) . ?
N20 C22 1.325(4) . ?
N20 C20 1.453(4) . ?
N20 C21 1.460(4) . ?
C9 C8 1.456(3) . ?
C4 C3 1.463(3) . ?
C3 C2 1.400(3) . ?
C8 C7 1.412(3) . ?
C7 C6 1.391(3) . ?
C2 C1 1.386(3) . ?
C1 H1 0.9500 . ?
N19 C18 1.436(4) . ?
N19 C19 1.362(6) . ?
N19 C17 1.428(5) . ?
O15 C13 1.239(5) . ?
C6 H6 0.9500 . ?
N18 C16 1.335(5) . ?
N18 C15 1.446(6) . ?
N18 C14 1.451(5) . ?
C22 H22 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13 0.9500 . ?
O17 C19 1.218(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
O8 Zn2 O9 175.15(7) . . ?
O8 Zn2 N10 88.54(8) . 2_756 ?
O10 Zn2 O8 93.22(8) . . ?
O10 Zn2 O9 86.77(8) . . ?
O10 Zn2 N10 164.59(8) . 2_756 ?
O9 Zn2 N10 90.20(8) . 2_756 ?
N12 Zn2 O8 89.88(8) 2_756 . ?
N12 Zn2 O10 88.26(8) 2_756 . ?
N12 Zn2 O9 85.27(8) 2_756 . ?
N12 Zn2 N10 76.43(8) 2_756 2_756 ?
N9 Zn2 O8 91.46(8) . . ?
N9 Zn2 O10 94.30(8) . . ?
N9 Zn2 O9 93.37(8) . . ?
N9 Zn2 N12 177.03(8) . 2_756 ?
N9 Zn2 N10 100.96(8) . 2_756 ?
O1 Zn1 O3 176.59(8) . . ?
O2 Zn1 O1 93.61(9) . . ?
O2 Zn1 O3 89.15(10) . . ?
O2 Zn1 N4 86.84(8) . 2_665 ?
O2 Zn1 N2 163.30(8) . 2_665 ?
N4 Zn1 O1 91.60(8) 2_665 . ?
N4 Zn1 O3 86.54(9) 2_665 . ?
N4 Zn1 N2 76.56(8) 2_665 2_665 ?
N1 Zn1 O1 88.99(8) . . ?
N1 Zn1 O3 92.79(9) . . ?
N1 Zn1 O2 94.75(8) . . ?
N1 Zn1 N4 178.27(9) . 2_665 ?
N1 Zn1 N2 101.83(8) . 2_665 ?
N2 Zn1 O1 88.65(8) 2_665 . ?
N2 Zn1 O3 88.14(8) 2_665 . ?
Zn2 O8 H8A 109.7 . . ?
Zn2 O8 H8B 109.7 . . ?
H8A O8 H8B 104.2 . . ?
Zn2 O10 H10A 126.2 . . ?
Zn2 O10 H10B 121.7 . . ?
H10A O10 H10B 104.5 . . ?
Zn1 O1 H1A 109.5 . . ?
Zn1 O1 H1B 109.5 . . ?
H1A O1 H1B 104.4 . . ?
Zn2 O9 H9A 109.4 . . ?
Zn2 O9 H9B 109.5 . . ?
H9A O9 H9B 104.5 . . ?
Zn1 O3 H3A 109.5 . . ?
Zn1 O3 H3B 109.5 . . ?
H3A O3 H3B 104.4 . . ?
Zn1 O2 H2A 130.1 . . ?
Zn1 O2 H2B 124.9 . . ?
H2A O2 H2B 104.5 . . ?
C4 N4 Zn1 115.17(16) . 2_665 ?
C5 N4 Zn1 140.20(18) . 2_665 ?
C5 N4 C4 104.2(2) . . ?
N16 N15 C10 116.6(2) . . ?
C10 N12 Zn2 139.65(18) . 2_756 ?
C10 N12 C9 104.4(2) . . ?
C9 N12 Zn2 115.66(16) . 2_756 ?
N9 N10 Zn2 135.64(16) . 2_756 ?
C8 N10 Zn2 115.48(16) . 2_756 ?
C8 N10 N9 108.9(2) . . ?
C4 N5 N6 102.7(2) . . ?
N10 N9 Zn2 123.36(16) . . ?
C6 N9 Zn2 127.77(17) . . ?
C6 N9 N10 108.8(2) . . ?
N2 N1 Zn1 123.23(16) . . ?
C1 N1 Zn1 127.62(18) . . ?
C1 N1 N2 109.0(2) . . ?
O14 N16 N15 117.1(2) . . ?
O13 N16 O14 120.3(2) . . ?
O13 N16 N15 122.6(2) . . ?
N5 N6 H6A 124.7 . . ?
C5 N6 N5 110.7(2) . . ?
C5 N6 H6A 124.7 . . ?
N13 N14 H14 124.6 . . ?
C10 N14 H14 124.6 . . ?
C10 N14 N13 110.9(2) . . ?
N8 N7 C5 116.6(2) . . ?
O11 N11 C7 117.9(2) . . ?
O12 N11 O11 122.7(2) . . ?
O12 N11 C7 119.3(2) . . ?
N1 N2 Zn1 134.92(16) . 2_665 ?
C3 N2 Zn1 116.30(17) . 2_665 ?
C3 N2 N1 108.7(2) . . ?
O6 N8 O7 120.2(2) . . ?
O6 N8 N7 123.0(2) . . ?
O7 N8 N7 116.8(2) . . ?
O5 N3 O4 123.3(2) . . ?
O5 N3 C2 119.2(2) . . ?
O4 N3 C2 117.5(2) . . ?
C9 N13 N14 102.5(2) . . ?
C13 N17 C12 121.8(3) . . ?
C13 N17 C11 121.4(3) . . ?
C11 N17 C12 116.8(3) . . ?
C22 N20 C20 121.3(3) . . ?
C22 N20 C21 121.3(3) . . ?
C20 N20 C21 117.4(3) . . ?
N12 C10 N15 119.0(2) . . ?
N12 C10 N14 108.3(2) . . ?
N14 C10 N15 132.7(2) . . ?
N12 C9 C8 117.0(2) . . ?
N13 C9 N12 113.8(2) . . ?
N13 C9 C8 129.2(2) . . ?
N4 C4 C3 116.8(2) . . ?
N5 C4 N4 113.9(2) . . ?
N5 C4 C3 129.2(2) . . ?
N4 C5 N6 108.5(2) . . ?
N4 C5 N7 118.9(2) . . ?
N6 C5 N7 132.6(2) . . ?
N2 C3 C4 114.9(2) . . ?
N2 C3 C2 107.6(2) . . ?
C2 C3 C4 137.5(2) . . ?
N10 C8 C9 115.3(2) . . ?
N10 C8 C7 107.6(2) . . ?
C7 C8 C9 137.0(2) . . ?
C8 C7 N11 130.2(2) . . ?
C6 C7 N11 124.3(2) . . ?
C6 C7 C8 105.5(2) . . ?
C3 C2 N3 130.0(2) . . ?
C1 C2 N3 123.8(2) . . ?
C1 C2 C3 106.2(2) . . ?
N1 C1 C2 108.5(2) . . ?
N1 C1 H1 125.7 . . ?
C2 C1 H1 125.7 . . ?
C19 N19 C18 118.3(4) . . ?
C19 N19 C17 122.0(4) . . ?
C17 N19 C18 119.4(4) . . ?
N9 C6 C7 109.3(2) . . ?
N9 C6 H6 125.4 . . ?
C7 C6 H6 125.4 . . ?
C16 N18 C15 120.8(3) . . ?
C16 N18 C14 120.4(4) . . ?
C15 N18 C14 118.7(4) . . ?
O18 C22 N20 124.0(3) . . ?
O18 C22 H22 118.0 . . ?
N20 C22 H22 118.0 . . ?
N19 C18 H18A 109.5 . . ?
N19 C18 H18B 109.5 . . ?
N19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O16 C16 N18 124.4(4) . . ?
O16 C16 H16 117.8 . . ?
N18 C16 H16 117.8 . . ?
N20 C20 H20A 109.5 . . ?
N20 C20 H20B 109.5 . . ?
N20 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N17 C12 H12A 109.5 . . ?
N17 C12 H12B 109.5 . . ?
N17 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N20 C21 H21A 109.5 . . ?
N20 C21 H21B 109.5 . . ?
N20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N17 C13 H13 117.8 . . ?
O15 C13 N17 124.4(4) . . ?
O15 C13 H13 117.8 . . ?
N17 C11 H11A 109.5 . . ?
N17 C11 H11B 109.5 . . ?
N17 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N18 C15 H15A 109.5 . . ?
N18 C15 H15B 109.5 . . ?
N18 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N19 C19 H19 116.1 . . ?
O17 C19 N19 127.8(6) . . ?
O17 C19 H19 116.1 . . ?
N19 C17 H17A 109.5 . . ?
N19 C17 H17B 109.5 . . ?
N19 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N18 C14 H14A 109.5 . . ?
N18 C14 H14B 109.5 . . ?
N18 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
Zn2 N12 C10 N15 -7.8(4) 2_756 . . . ?
Zn2 N12 C10 N14 173.7(2) 2_756 . . . ?
Zn2 N12 C9 N13 -175.48(18) 2_756 . . . ?
Zn2 N12 C9 C8 3.8(3) 2_756 . . . ?
Zn2 N10 N9 Zn2 -2.9(3) 2_756 . . . ?
Zn2 N10 N9 C6 -179.9(2) 2_756 . . . ?
Zn2 N10 C8 C9 0.2(3) 2_756 . . . ?
Zn2 N10 C8 C7 179.94(16) 2_756 . . . ?
Zn2 N9 C6 C7 -176.69(18) . . . . ?
Zn1 N4 C4 N5 174.12(18) 2_665 . . . ?
Zn1 N4 C4 C3 -4.7(3) 2_665 . . . ?
Zn1 N4 C5 N6 -172.2(2) 2_665 . . . ?
Zn1 N4 C5 N7 6.3(4) 2_665 . . . ?
Zn1 N1 N2 Zn1 1.9(3) . . . 2_665 ?
Zn1 N1 N2 C3 -175.41(17) . . . . ?
Zn1 N1 C1 C2 174.88(19) . . . . ?
Zn1 N2 C3 C4 2.6(3) 2_665 . . . ?
Zn1 N2 C3 C2 -177.71(17) 2_665 . . . ?
O5 N3 C2 C3 -3.6(4) . . . . ?
O5 N3 C2 C1 176.7(3) . . . . ?
O11 N11 C7 C8 -173.8(3) . . . . ?
O11 N11 C7 C6 7.5(4) . . . . ?
O12 N11 C7 C8 6.2(4) . . . . ?
O12 N11 C7 C6 -172.6(3) . . . . ?
N4 C4 C3 N2 1.4(3) . . . . ?
N4 C4 C3 C2 -178.2(3) . . . . ?
N12 C9 C8 N10 -2.7(3) . . . . ?
N12 C9 C8 C7 177.7(3) . . . . ?
O4 N3 C2 C3 177.4(3) . . . . ?
O4 N3 C2 C1 -2.4(4) . . . . ?
N10 N9 C6 C7 0.2(3) . . . . ?
N10 C8 C7 N11 -179.0(3) . . . . ?
N10 C8 C7 C6 0.0(3) . . . . ?
N5 N6 C5 N4 1.2(3) . . . . ?
N5 N6 C5 N7 -177.1(3) . . . . ?
N5 C4 C3 N2 -177.2(3) . . . . ?
N5 C4 C3 C2 3.2(5) . . . . ?
N9 N10 C8 C9 -179.6(2) . . . . ?
N9 N10 C8 C7 0.1(3) . . . . ?
N1 N2 C3 C4 -179.5(2) . . . . ?
N1 N2 C3 C2 0.2(3) . . . . ?
N16 N15 C10 N12 179.2(2) . . . . ?
N16 N15 C10 N14 -2.8(4) . . . . ?
N6 N5 C4 N4 0.5(3) . . . . ?
N6 N5 C4 C3 179.1(3) . . . . ?
N14 N13 C9 N12 0.0(3) . . . . ?
N14 N13 C9 C8 -179.2(3) . . . . ?
N11 C7 C6 N9 178.9(2) . . . . ?
N2 N1 C1 C2 -0.4(3) . . . . ?
N2 C3 C2 N3 179.8(3) . . . . ?
N2 C3 C2 C1 -0.4(3) . . . . ?
N8 N7 C5 N4 -177.9(2) . . . . ?
N8 N7 C5 N6 0.2(4) . . . . ?
N3 C2 C1 N1 -179.7(2) . . . . ?
N13 N14 C10 N15 -178.5(3) . . . . ?
N13 N14 C10 N12 -0.3(3) . . . . ?
N13 C9 C8 N10 176.5(3) . . . . ?
N13 C9 C8 C7 -3.1(5) . . . . ?
C10 N15 N16 O14 179.0(2) . . . . ?
C10 N15 N16 O13 -0.9(4) . . . . ?
C10 N12 C9 N13 -0.2(3) . . . . ?
C10 N12 C9 C8 179.1(2) . . . . ?
C10 N14 N13 C9 0.2(3) . . . . ?
C9 N12 C10 N15 178.7(2) . . . . ?
C9 N12 C10 N14 0.3(3) . . . . ?
C9 C8 C7 N11 0.7(5) . . . . ?
C9 C8 C7 C6 179.6(3) . . . . ?
C4 N4 C5 N6 -0.8(3) . . . . ?
C4 N4 C5 N7 177.7(2) . . . . ?
C4 N5 N6 C5 -1.0(3) . . . . ?
C4 C3 C2 N3 -0.6(5) . . . . ?
C4 C3 C2 C1 179.2(3) . . . . ?
C5 N4 C4 N5 0.2(3) . . . . ?
C5 N4 C4 C3 -178.6(2) . . . . ?
C5 N7 N8 O6 -3.2(4) . . . . ?
C5 N7 N8 O7 177.1(2) . . . . ?
C3 C2 C1 N1 0.5(3) . . . . ?
C8 N10 N9 Zn2 176.82(17) . . . . ?
C8 N10 N9 C6 -0.2(3) . . . . ?
C8 C7 C6 N9 -0.1(3) . . . . ?
C1 N1 N2 Zn1 177.5(2) . . . 2_665 ?
C1 N1 N2 C3 0.1(3) . . . . ?
C18 N19 C19 O17 175.6(4) . . . . ?
C20 N20 C22 O18 -2.1(5) . . . . ?
C12 N17 C13 O15 179.7(4) . . . . ?
C21 N20 C22 O18 -180.0(3) . . . . ?
C11 N17 C13 O15 0.2(6) . . . . ?
C15 N18 C16 O16 0.1(6) . . . . ?
C17 N19 C19 O17 1.1(7) . . . . ?
C14 N18 C16 O16 177.2(4) . . . . ?

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

data_13augc_0m_4_a
_database_code_depnum_ccdc_archive 'CCDC 2258463'
loop_
_audit_author_name
_audit_author_address
Srinivas
;IIT Kanpur
India
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C10 H20 N14 Ni2 O10, 2(N O3)'
_chemical_formula_sum            'C10 H20 N16 Ni2 O16'
_chemical_formula_weight         737.755
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.187(2)
_cell_length_b                   10.547(3)
_cell_length_c                   13.348(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.443(7)
_cell_angle_gamma                90
_cell_volume                     1219.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8304
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.52
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 27674 reflections, Rint = 0.0665
 (17030 with I > 3sig(I), Rint = 0.0596)
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       block
_exptl_crystal_F_000             753.904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   1.66
_exptl_transmission_factor_min   0.23
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3047
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9981
_diffrn_reflns_theta_full        25.0499
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.04
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -6
_reflns_number_gt                1983
_reflns_number_total             2154
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.6384
_refine_diff_density_min         -0.5755
_refine_diff_density_rms         0.1503
_refine_ls_d_res_high            0.8393
_refine_ls_d_res_low             6.6945
_refine_ls_goodness_of_fit_ref   1.0707
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2154
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.0704
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+6.5382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1222
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All N(H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1_1-H1a
 0.85 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
3.b X=CH2 refined with riding coordinates:
 N7(H7a,H7b)
;
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_refinement_flags_posn
H1a H 0.430(5) 0.117(5) 0.599(3) 0.028(15) Uiso 1.000000 D
Ni1_1 Ni 0.38179(6) 0.35887(5) 0.53917(4) 0.0098(2) Uani 1.000000 .
O3_1 O 0.2215(4) 0.3342(3) 0.3907(2) 0.0154(7) Uani 1.000000 .
H3a_1 H 0.149(7) 0.367(5) 0.383(4) 0.0231(10) Uiso 1.000000 R
H3b_1 H 0.238(7) 0.343(5) 0.342(5) 0.0231(10) Uiso 1.000000 R
O5_1 O 0.9250(3) 0.2169(3) 0.3481(3) 0.0204(7) Uani 1.000000 .
O2_1 O 0.5505(4) 0.3583(3) 0.6903(3) 0.0182(7) Uani 1.000000 .
H2a_1 H 0.525(7) 0.349(5) 0.742(5) 0.0272(10) Uiso 1.000000 R
H2b_1 H 0.622(7) 0.317(6) 0.694(4) 0.0272(10) Uiso 1.000000 R
O1_1 O 0.3651(4) 0.1597(3) 0.5513(3) 0.0163(7) Uani 1.000000 D
H1b_1 H 0.325(6) 0.117(5) 0.489(5) 0.0245(10) Uiso 1.000000 R
O4_1 O 0.7683(4) 0.0683(3) 0.3605(2) 0.0196(7) Uani 1.000000 .
N4_1 N 0.7943(4) 0.6205(3) 0.3975(3) 0.0119(7) Uani 1.000000 .
N6_1 N 0.9982(4) 0.6097(4) 0.3495(3) 0.0164(8) Uani 1.000000 .
H6_1 H 1.084(7) 0.630(5) 0.326(4) 0.0246(11) Uiso 1.000000 R
N5_1 N 0.9598(4) 0.4856(3) 0.3598(3) 0.0136(7) Uani 1.000000 .
N2_1 N 0.6366(4) 0.4452(3) 0.4552(3) 0.0112(7) Uani 1.000000 .
N1_1 N 0.5529(4) 0.3453(3) 0.4732(3) 0.0116(7) Uani 1.000000 .
N3_1 N 0.8126(4) 0.1794(3) 0.3697(3) 0.0140(7) Uani 1.000000 .
N7_1 N 0.9054(5) 0.8154(4) 0.3678(3) 0.0222(9) Uani 1.000000 .
H7a_1 H 0.8352(5) 0.8618(4) 0.3823(3) 0.0266(10) Uiso 1.000000 R
H7b_1 H 0.9795(5) 0.8523(4) 0.3504(3) 0.0266(10) Uiso 1.000000 R
C4_1 C 0.8374(4) 0.4979(4) 0.3886(3) 0.0108(8) Uani 1.000000 .
C5_1 C 0.8995(5) 0.6893(4) 0.3724(3) 0.0151(9) Uani 1.000000 .
C3_1 C 0.7429(4) 0.4004(4) 0.4152(3) 0.0106(8) Uani 1.000000 .
C1_1 C 0.6054(5) 0.2396(4) 0.4434(3) 0.0120(8) Uani 1.000000 .
H1_1 H 0.5661(5) 0.1569(4) 0.4463(3) 0.0143(10) Uiso 1.000000 R
C2_1 C 0.7270(5) 0.2690(4) 0.4073(3) 0.0113(8) Uani 1.000000 .
O8_2 O 0.7026(4) 0.6711(3) 0.7968(3) 0.0231(7) Uani 1.000000 .
O7_2 O 0.8720(4) 0.5177(3) 0.8343(3) 0.0262(8) Uani 1.000000 .
O6_2 O 0.6841(4) 0.5156(3) 0.8991(3) 0.0237(7) Uani 1.000000 .
N1_2 N 0.7532(4) 0.5675(4) 0.8440(3) 0.0194(8) Uani 1.000000 .


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_1 O3_1 2.054(3) . ?
Ni1_1 O2_1 2.095(3) . ?
Ni1_1 O1_1 2.116(3) . ?
Ni1_1 N4_1 2.071(3) 3_666 ?
Ni1_1 N2_1 2.076(4) 3_666 ?
Ni1_1 N1_1 2.047(3) . ?
O5_1 N3_1 1.226(5) . ?
O4_1 N3_1 1.233(5) . ?
N4_1 C4_1 1.370(5) . ?
N4_1 C5_1 1.338(6) . ?
N6_1 N5_1 1.374(5) . ?
N6_1 C5_1 1.344(6) . ?
N5_1 C4_1 1.309(5) . ?
N2_1 N1_1 1.372(5) . ?
N2_1 C3_1 1.345(5) . ?
N1_1 C1_1 1.327(5) . ?
N3_1 C2_1 1.423(5) . ?
N7_1 C5_1 1.333(6) . ?
C4_1 C3_1 1.464(6) . ?
C3_1 C2_1 1.395(6) . ?
C1_1 C2_1 1.391(6) . ?
O8_2 N1_2 1.270(5) . ?
O7_2 N1_2 1.256(5) . ?
O6_2 N1_2 1.247(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2_1 Ni1_1 O3_1 172.45(13) . . ?
O1_1 Ni1_1 O3_1 84.32(13) . . ?
O1_1 Ni1_1 O2_1 88.43(12) . . ?
N4_1 Ni1_1 O3_1 90.02(14) 3_666 . ?
N4_1 Ni1_1 O2_1 92.02(14) 3_666 . ?
N4_1 Ni1_1 O1_1 89.24(13) 3_666 . ?
N2_1 Ni1_1 O3_1 96.90(13) 3_666 . ?
N2_1 Ni1_1 O2_1 90.64(13) 3_666 . ?
N2_1 Ni1_1 O1_1 167.44(13) 3_666 . ?
N2_1 Ni1_1 N4_1 78.27(13) 3_666 3_666 ?
N1_1 Ni1_1 O3_1 89.03(13) . . ?
N1_1 Ni1_1 O2_1 89.19(14) . . ?
N1_1 Ni1_1 O1_1 92.81(13) . . ?
N1_1 Ni1_1 N4_1 177.65(13) . 3_666 ?
N1_1 Ni1_1 N2_1 99.71(13) . 3_666 ?
C4_1 N4_1 Ni1_1 115.0(3) . 3_666 ?
C5_1 N4_1 Ni1_1 140.6(3) . 3_666 ?
C5_1 N4_1 C4_1 103.7(3) . . ?
C5_1 N6_1 N5_1 110.9(3) . . ?
C4_1 N5_1 N6_1 102.1(3) . . ?
N1_1 N2_1 Ni1_1 134.5(3) . 3_666 ?
C3_1 N2_1 Ni1_1 116.2(3) . 3_666 ?
C3_1 N2_1 N1_1 108.8(3) . . ?
N2_1 N1_1 Ni1_1 125.2(3) . . ?
C1_1 N1_1 Ni1_1 126.6(3) . . ?
C1_1 N1_1 N2_1 108.2(3) . . ?
O4_1 N3_1 O5_1 124.0(3) . . ?
C2_1 N3_1 O5_1 118.4(3) . . ?
C2_1 N3_1 O4_1 117.6(3) . . ?
N5_1 C4_1 N4_1 114.9(4) . . ?
C3_1 C4_1 N4_1 115.4(3) . . ?
C3_1 C4_1 N5_1 129.7(4) . . ?
N6_1 C5_1 N4_1 108.4(4) . . ?
N7_1 C5_1 N4_1 126.6(4) . . ?
N7_1 C5_1 N6_1 124.9(4) . . ?
C4_1 C3_1 N2_1 114.7(4) . . ?
C2_1 C3_1 N2_1 107.9(4) . . ?
C2_1 C3_1 C4_1 137.3(4) . . ?
C2_1 C1_1 N1_1 109.3(4) . . ?
C3_1 C2_1 N3_1 129.1(4) . . ?
C1_1 C2_1 N3_1 125.2(4) . . ?
C1_1 C2_1 C3_1 105.7(3) . . ?
O7_2 N1_2 O8_2 119.7(4) . . ?
O6_2 N1_2 O8_2 119.7(4) . . ?
O6_2 N1_2 O7_2 120.5(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
Ni1_1 N4_1 C4_1 N5_1 -172.7(3) 3_666 . . . ?
Ni1_1 N4_1 C4_1 C3_1 5.7(3) 3_666 . . . ?
Ni1_1 N4_1 C5_1 N6_1 169.6(5) 3_666 . . . ?
Ni1_1 N4_1 C5_1 N7_1 -11.9(5) 3_666 . . . ?
Ni1_1 N2_1 N1_1 Ni1_1 -10.4(4) 3_666 . . . ?
Ni1_1 N2_1 N1_1 C1_1 171.4(4) 3_666 . . . ?
Ni1_1 N2_1 C3_1 C4_1 4.1(3) 3_666 . . . ?
Ni1_1 N2_1 C3_1 C2_1 -173.7(3) 3_666 . . . ?
Ni1_1 N1_1 N2_1 Ni1_1 -10.4(4) . . . 3_666 ?
Ni1_1 N1_1 N2_1 C3_1 177.5(3) . . . . ?
Ni1_1 N1_1 C1_1 C2_1 -177.0(3) . . . . ?
O5_1 N3_1 C2_1 C3_1 6.5(4) . . . . ?
O5_1 N3_1 C2_1 C1_1 -174.3(4) . . . . ?
O4_1 N3_1 C2_1 C3_1 -173.3(3) . . . . ?
O4_1 N3_1 C2_1 C1_1 6.0(4) . . . . ?
N4_1 C4_1 N5_1 N6_1 -0.0(4) . . . . ?
N4_1 C4_1 C3_1 N2_1 -6.5(4) . . . . ?
N4_1 C4_1 C3_1 C2_1 170.5(3) . . . . ?
N4_1 C5_1 N6_1 N5_1 -0.3(4) . . . . ?
N6_1 N5_1 C4_1 C3_1 -178.1(3) . . . . ?
N5_1 C4_1 C3_1 N2_1 171.6(4) . . . . ?
N5_1 C4_1 C3_1 C2_1 -11.4(6) . . . . ?
N2_1 N1_1 C1_1 C2_1 1.2(3) . . . . ?
N2_1 C3_1 C2_1 N3_1 180.0(3) . . . . ?
N2_1 C3_1 C2_1 C1_1 0.6(3) . . . . ?
N1_1 C1_1 C2_1 N3_1 179.5(3) . . . . ?
N1_1 C1_1 C2_1 C3_1 -1.1(4) . . . . ?
N3_1 C2_1 C3_1 C4_1 2.9(6) . . . . ?
C4_1 C3_1 C2_1 C1_1 -176.5(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O1_1 H1a 1 0.8500 0.0200 0.0088

