# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_111_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2133240'
loop_
_audit_author_name
_audit_author_address
'Hequn Cai'
;Liaoning Normal University
China
;
_audit_update_record             
;
2022-01-08 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 Cl2 N10 Ni'
_chemical_formula_sum            'C36 H28 Cl2 N10 Ni'
_chemical_formula_weight         730.29
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.0496(5)
_cell_length_b                   10.0022(3)
_cell_length_c                   17.5237(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.888(2)
_cell_angle_gamma                90
_cell_volume                     2073.98(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5122
_cell_measurement_temperature    300
_cell_measurement_theta_max      24.971
_cell_measurement_theta_min      2.783
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0550 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.9147.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15371
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.355
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3111
_reflns_number_total             3657
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.059
_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)+(0.0861P)²+2.9991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N5(H5), C22(H22), C25(H25), C26(H26), C27(H27), C34(H34), C39(H39), C47(H47),
 C52(H52)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C17(H17), C38(H38), C40(H40), C46(H46)
;
_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
Ni1 Ni 0.500000 0.51887(5) -0.250000 0.0302(2) Uani 1 2 d S T P . .
Cl1 Cl 0.59471(13) 0.52166(15) -0.12068(9) 0.0796(4) Uani 1 1 d . . . . .
N1 N 0.3880(2) 1.3718(3) -0.22091(17) 0.0349(7) Uani 1 1 d . . . . .
N3 N 0.3866(2) 0.6673(3) -0.22599(17) 0.0338(6) Uani 1 1 d . . . . .
N5 N 0.0578(2) 0.9059(3) -0.14063(17) 0.0349(6) Uani 1 1 d . . . . .
H5 H 0.036529 0.824521 -0.136477 0.042 Uiso 1 1 d R . . . .
N6 N 0.0606(2) 1.1250(3) -0.13412(17) 0.0355(7) Uani 1 1 d . . . . .
H6 H 0.041450 1.205721 -0.125734 0.043 Uiso 1 1 calc R . . . .
N7 N -0.3006(3) 1.0055(5) -0.0328(2) 0.0670(11) Uani 1 1 d . . . . .
C4 C 0.1518(3) 0.9495(3) -0.1662(2) 0.0325(7) Uani 1 1 d . . . . .
C6 C 0.1541(3) 1.0866(3) -0.1628(2) 0.0334(7) Uani 1 1 d . . . . .
C16 C 0.0047(3) 1.0147(3) -0.1216(2) 0.0357(8) Uani 1 1 d . . . . .
C17 C 0.1962(3) 0.7411(3) -0.2321(2) 0.0381(8) Uani 1 1 d . . . . .
H17 H 0.119356 0.725297 -0.248798 0.046 Uiso 1 1 calc R . . . .
C19 C 0.2331(3) 0.8540(3) -0.18813(19) 0.0318(7) Uani 1 1 d . . . . .
C22 C 0.2865(3) 1.1672(3) -0.2468(2) 0.0342(7) Uani 1 1 d . . . . .
H22 H 0.270511 1.091395 -0.277593 0.041 Uiso 1 1 d R . . . .
C23 C 0.2351(3) 1.1839(3) -0.1828(2) 0.0314(7) Uani 1 1 d . . . . .
C25 C 0.2637(3) 1.2991(3) -0.1383(2) 0.0395(8) Uani 1 1 d . . . . .
H25 H 0.228266 1.316957 -0.096555 0.047 Uiso 1 1 d R . . . .
C26 C 0.4211(3) 0.7752(3) -0.1829(2) 0.0375(8) Uani 1 1 d . . . . .
H26 H 0.497294 0.788075 -0.162248 0.045 Uiso 1 1 d R . . . .
C27 C 0.3487(3) 0.8701(3) -0.1637(2) 0.0368(8) Uani 1 1 d . . . . .
H27 H 0.377201 0.944932 -0.135085 0.044 Uiso 1 1 d R . . . .
C30 C -0.0994(3) 1.0110(4) -0.0895(2) 0.0382(8) Uani 1 1 d . . . . .
C34 C 0.3609(3) 1.2624(3) -0.2637(2) 0.0357(8) Uani 1 1 d . . . . .
H34 H 0.392091 1.248820 -0.307778 0.043 Uiso 1 1 d R . . . .
C38 C 0.2743(3) 0.6538(3) -0.2503(2) 0.0392(8) Uani 1 1 d . . . . .
H38 H 0.248461 0.580588 -0.281291 0.047 Uiso 1 1 calc R . . . .
C39 C 0.3395(3) 1.3863(3) -0.1586(2) 0.0385(8) Uani 1 1 d . . . . .
H39 H 0.361399 1.460494 -0.127410 0.046 Uiso 1 1 d R . . . .
C40 C -0.2547(4) 0.8953(6) -0.0549(3) 0.0664(13) Uani 1 1 d . . . . .
H40 H -0.291529 0.814610 -0.051126 0.080 Uiso 1 1 calc R . . . .
C46 C -0.1551(3) 0.8931(5) -0.0834(2) 0.0531(10) Uani 1 1 d . . . . .
H46 H -0.126411 0.812824 -0.098270 0.064 Uiso 1 1 calc R . . . .
C47 C -0.1442(3) 1.1265(4) -0.0646(2) 0.0492(10) Uani 1 1 d . . . . .
H47 H -0.107697 1.208577 -0.063971 0.059 Uiso 1 1 d R . . . .
C52 C -0.2454(4) 1.1172(6) -0.0372(3) 0.0639(13) Uani 1 1 d . . . . .
H52 H -0.274837 1.192853 -0.017452 0.077 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.3370(16) . ?
Ni1 Cl1 2.3370(16) 2_654 ?
Ni1 N1 2.122(3) 1_545 ?
Ni1 N1 2.122(3) 2_644 ?
Ni1 N3 2.113(3) . ?
Ni1 N3 2.113(3) 2_654 ?
N1 C34 1.332(4) . ?
N1 C39 1.340(4) . ?
N3 C26 1.337(4) . ?
N3 C38 1.346(4) . ?
N5 H5 0.8604 . ?
N5 C4 1.366(4) . ?
N5 C16 1.336(4) . ?
N6 H6 0.8600 . ?
N6 C6 1.373(4) . ?
N6 C16 1.331(4) . ?
N7 C40 1.324(7) . ?
N7 C52 1.309(6) . ?
C4 C6 1.373(5) . ?
C4 C19 1.469(4) . ?
C6 C23 1.466(4) . ?
C16 C30 1.470(5) . ?
C17 H17 0.9300 . ?
C17 C19 1.392(5) . ?
C17 C38 1.366(5) . ?
C19 C27 1.387(5) . ?
C22 H22 0.9296 . ?
C22 C23 1.390(5) . ?
C22 C34 1.378(5) . ?
C23 C25 1.398(5) . ?
C25 H25 0.9307 . ?
C25 C39 1.358(5) . ?
C26 H26 0.9303 . ?
C26 C27 1.374(5) . ?
C27 H27 0.9302 . ?
C30 C46 1.371(5) . ?
C30 C47 1.380(5) . ?
C34 H34 0.9304 . ?
C38 H38 0.9300 . ?
C39 H39 0.9298 . ?
C40 H40 0.9300 . ?
C40 C46 1.384(6) . ?
C46 H46 0.9300 . ?
C47 H47 0.9304 . ?
C47 C52 1.396(5) . ?
C52 H52 0.9293 . ?

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
Cl1 Ni1 Cl1 178.63(7) . 2_654 ?
N1 Ni1 Cl1 91.43(9) 1_545 2_654 ?
N1 Ni1 Cl1 89.51(9) 2_644 2_654 ?
N1 Ni1 Cl1 89.51(9) 1_545 . ?
N1 Ni1 Cl1 91.43(9) 2_644 . ?
N1 Ni1 N1 92.24(15) 1_545 2_644 ?
N3 Ni1 Cl1 90.81(9) . . ?
N3 Ni1 Cl1 88.23(9) 2_654 . ?
N3 Ni1 Cl1 90.81(9) 2_654 2_654 ?
N3 Ni1 Cl1 88.23(9) . 2_654 ?
N3 Ni1 N1 88.57(11) 2_654 2_644 ?
N3 Ni1 N1 88.57(11) . 1_545 ?
N3 Ni1 N1 177.62(11) . 2_644 ?
N3 Ni1 N1 177.62(11) 2_654 1_545 ?
N3 Ni1 N3 90.71(15) . 2_654 ?
C34 N1 Ni1 122.3(2) . 1_565 ?
C34 N1 C39 116.7(3) . . ?
C39 N1 Ni1 121.0(2) . 1_565 ?
C26 N3 Ni1 122.4(2) . . ?
C26 N3 C38 116.5(3) . . ?
C38 N3 Ni1 121.0(2) . . ?
C4 N5 H5 127.5 . . ?
C16 N5 H5 125.8 . . ?
C16 N5 C4 106.7(3) . . ?
C6 N6 H6 126.1 . . ?
C16 N6 H6 126.1 . . ?
C16 N6 C6 107.7(3) . . ?
C52 N7 C40 116.7(4) . . ?
N5 C4 C6 108.4(3) . . ?
N5 C4 C19 120.9(3) . . ?
C6 C4 C19 130.7(3) . . ?
N6 C6 C4 106.5(3) . . ?
N6 C6 C23 122.1(3) . . ?
C4 C6 C23 131.4(3) . . ?
N5 C16 C30 123.9(3) . . ?
N6 C16 N5 110.7(3) . . ?
N6 C16 C30 125.4(3) . . ?
C19 C17 H17 120.5 . . ?
C38 C17 H17 120.5 . . ?
C38 C17 C19 119.0(3) . . ?
C17 C19 C4 120.8(3) . . ?
C27 C19 C4 121.6(3) . . ?
C27 C19 C17 117.5(3) . . ?
C23 C22 H22 119.5 . . ?
C34 C22 H22 120.7 . . ?
C34 C22 C23 119.9(3) . . ?
C22 C23 C6 122.1(3) . . ?
C22 C23 C25 116.7(3) . . ?
C25 C23 C6 121.3(3) . . ?
C23 C25 H25 119.7 . . ?
C39 C25 C23 119.3(3) . . ?
C39 C25 H25 120.9 . . ?
N3 C26 H26 120.7 . . ?
N3 C26 C27 123.5(3) . . ?
C27 C26 H26 115.8 . . ?
C19 C27 H27 120.5 . . ?
C26 C27 C19 119.5(3) . . ?
C26 C27 H27 120.1 . . ?
C46 C30 C16 121.1(3) . . ?
C46 C30 C47 118.0(4) . . ?
C47 C30 C16 120.8(3) . . ?
N1 C34 C22 123.2(3) . . ?
N1 C34 H34 119.5 . . ?
C22 C34 H34 117.3 . . ?
N3 C38 C17 123.9(3) . . ?
N3 C38 H38 118.0 . . ?
C17 C38 H38 118.0 . . ?
N1 C39 C25 124.2(3) . . ?
N1 C39 H39 116.5 . . ?
C25 C39 H39 119.3 . . ?
N7 C40 H40 118.0 . . ?
N7 C40 C46 123.9(4) . . ?
C46 C40 H40 118.0 . . ?
C30 C46 C40 118.9(4) . . ?
C30 C46 H46 120.5 . . ?
C40 C46 H46 120.5 . . ?
C30 C47 H47 122.0 . . ?
C30 C47 C52 118.2(4) . . ?
C52 C47 H47 119.8 . . ?
N7 C52 C47 124.2(4) . . ?
N7 C52 H52 116.1 . . ?
C47 C52 H52 119.5 . . ?

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
Ni1 N1 C34 C22 -178.6(3) 1_565 . . . ?
Ni1 N1 C39 C25 177.2(3) 1_565 . . . ?
Ni1 N3 C26 C27 -177.1(3) . . . . ?
Ni1 N3 C38 C17 175.2(3) . . . . ?
N3 C26 C27 C19 1.4(6) . . . . ?
N5 C4 C6 N6 0.5(4) . . . . ?
N5 C4 C6 C23 179.7(3) . . . . ?
N5 C4 C19 C17 43.1(5) . . . . ?
N5 C4 C19 C27 -134.6(4) . . . . ?
N5 C16 C30 C46 -6.0(6) . . . . ?
N5 C16 C30 C47 174.1(4) . . . . ?
N6 C6 C23 C22 -142.4(3) . . . . ?
N6 C6 C23 C25 37.0(5) . . . . ?
N6 C16 C30 C46 175.6(4) . . . . ?
N6 C16 C30 C47 -4.3(6) . . . . ?
N7 C40 C46 C30 0.1(7) . . . . ?
C4 N5 C16 N6 0.1(4) . . . . ?
C4 N5 C16 C30 -178.5(3) . . . . ?
C4 C6 C23 C22 38.5(6) . . . . ?
C4 C6 C23 C25 -142.1(4) . . . . ?
C4 C19 C27 C26 177.3(3) . . . . ?
C6 N6 C16 N5 0.2(4) . . . . ?
C6 N6 C16 C30 178.8(3) . . . . ?
C6 C4 C19 C17 -140.5(4) . . . . ?
C6 C4 C19 C27 41.9(6) . . . . ?
C6 C23 C25 C39 179.7(3) . . . . ?
C16 N5 C4 C6 -0.4(4) . . . . ?
C16 N5 C4 C19 176.7(3) . . . . ?
C16 N6 C6 C4 -0.4(4) . . . . ?
C16 N6 C6 C23 -179.7(3) . . . . ?
C16 C30 C46 C40 -178.1(4) . . . . ?
C16 C30 C47 C52 177.8(4) . . . . ?
C17 C19 C27 C26 -0.4(5) . . . . ?
C19 C4 C6 N6 -176.3(3) . . . . ?
C19 C4 C6 C23 3.0(7) . . . . ?
C19 C17 C38 N3 2.4(6) . . . . ?
C22 C23 C25 C39 -0.8(5) . . . . ?
C23 C22 C34 N1 0.7(5) . . . . ?
C23 C25 C39 N1 2.0(6) . . . . ?
C26 N3 C38 C17 -1.4(5) . . . . ?
C30 C47 C52 N7 0.7(7) . . . . ?
C34 N1 C39 C25 -1.7(5) . . . . ?
C34 C22 C23 C6 179.1(3) . . . . ?
C34 C22 C23 C25 -0.4(5) . . . . ?
C38 N3 C26 C27 -0.5(5) . . . . ?
C38 C17 C19 C4 -179.1(3) . . . . ?
C38 C17 C19 C27 -1.3(5) . . . . ?
C39 N1 C34 C22 0.3(5) . . . . ?
C40 N7 C52 C47 1.2(8) . . . . ?
C46 C30 C47 C52 -2.1(6) . . . . ?
C47 C30 C46 C40 1.8(6) . . . . ?
C52 N7 C40 C46 -1.5(8) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.450 0.021 0.679 7 0 ' '
2 0.509 0.021 0.763 5 0 ' '
3 0.559 0.021 0.835 5 0 ' '
4 0.510 0.231 0.981 40 2 ' '
5 0.489 0.231 0.519 39 2 ' '
6 0.000 0.500 0.753 388 39 ' '
7 0.493 0.772 1.021 39 1 ' '
8 0.507 0.772 0.479 39 1 ' '
9 0.449 0.981 0.180 7 0 ' '
10 0.509 0.979 0.263 5 0 ' '
11 0.560 0.981 0.334 5 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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_1
_database_code_depnum_ccdc_archive 'CCDC 2133243'
loop_
_audit_author_name
_audit_author_address
'Hequn Cai'
;Liaoning Normal University
China
;
_audit_update_record             
;
2022-01-08 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 O, C18 H13 N5'
_chemical_formula_sum            'C18 H15 N5 O'
_chemical_formula_weight         317.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_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                   8.9394(9)
_cell_length_b                   9.4121(9)
_cell_length_c                   10.6613(10)
_cell_angle_alpha                72.028(2)
_cell_angle_beta                 70.686(2)
_cell_angle_gamma                77.774(2)
_cell_volume                     799.20(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1296
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0341 before and 0.0261 after correction.
The Ratio of minimum to maximum transmission is 0.9238.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5044
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.787
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2312
_reflns_number_total             3634
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.022
_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)+(0.0649P)²+0.2268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1496
_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.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C4(H4), C15(H15), C18(H18), C10(H10), C13(H13), C17(H17),
 C1(H1), C11(H11), C16(H16), C12(H12), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1W O 0.57786(18) 0.84257(17) 0.20447(17) 0.0644(5) Uani 1 1 d . . . . .
H1WA H 0.508904 0.917223 0.186376 0.097 Uiso 1 1 d R . . . .
H1WB H 0.541364 0.761503 0.216496 0.097 Uiso 1 1 d R . . . .
N3 N 0.86107(19) 0.35309(17) 0.99210(16) 0.0364(4) Uani 1 1 d . . . . .
N2 N 1.11398(19) 0.29395(17) 0.88292(16) 0.0381(4) Uani 1 1 d . . . . .
H2 H 1.207759 0.244423 0.865399 0.046 Uiso 1 1 calc R . . . .
C6 C 0.9882(2) 0.2520(2) 0.99406(19) 0.0344(4) Uani 1 1 d . . . . .
C7 C 0.9075(2) 0.4658(2) 0.87335(19) 0.0344(4) Uani 1 1 d . . . . .
C9 C 0.7958(2) 0.6003(2) 0.8400(2) 0.0366(4) Uani 1 1 d . . . . .
C8 C 1.0650(2) 0.4286(2) 0.8041(2) 0.0354(4) Uani 1 1 d . . . . .
C3 C 0.9950(2) 0.1128(2) 1.10312(19) 0.0363(5) Uani 1 1 d . . . . .
C14 C 1.1752(2) 0.5057(2) 0.6743(2) 0.0368(5) Uani 1 1 d . . . . .
N4 N 0.5735(2) 0.8577(2) 0.7876(2) 0.0567(5) Uani 1 1 d . . . . .
N5 N 1.3770(2) 0.6570(2) 0.4284(2) 0.0522(5) Uani 1 1 d . . . . .
C2 C 0.8558(3) 0.0654(2) 1.2017(2) 0.0453(5) Uani 1 1 d . . . . .
H2A H 0.757053 0.120038 1.197774 0.054 Uiso 1 1 calc R . . . .
N1 N 1.0019(3) -0.1490(2) 1.3193(2) 0.0602(6) Uani 1 1 d . . . . .
C4 C 1.1374(3) 0.0234(2) 1.1141(2) 0.0462(5) Uani 1 1 d . . . . .
H4 H 1.233631 0.048773 1.049603 0.055 Uiso 1 1 calc R . . . .
C15 C 1.2654(3) 0.6090(2) 0.6733(2) 0.0526(6) Uani 1 1 d . . . . .
H15 H 1.260953 0.629201 0.754547 0.063 Uiso 1 1 calc R . . . .
C18 C 1.1904(3) 0.4779(2) 0.5502(2) 0.0472(5) Uani 1 1 d . . . . .
H18 H 1.133400 0.407914 0.546708 0.057 Uiso 1 1 calc R . . . .
C10 C 0.6489(3) 0.6230(2) 0.9352(2) 0.0498(6) Uani 1 1 d . . . . .
H10 H 0.621307 0.552186 1.019377 0.060 Uiso 1 1 calc R . . . .
C13 C 0.8262(3) 0.7120(2) 0.7164(2) 0.0462(5) Uani 1 1 d . . . . .
H13 H 0.921571 0.702711 0.647702 0.055 Uiso 1 1 calc R . . . .
C17 C 1.2915(3) 0.5556(3) 0.4320(2) 0.0537(6) Uani 1 1 d . . . . .
H17 H 1.300480 0.535785 0.349395 0.064 Uiso 1 1 calc R . . . .
C1 C 0.8663(3) -0.0640(3) 1.3055(2) 0.0547(6) Uani 1 1 d . . . . .
H1 H 0.771752 -0.093825 1.370322 0.066 Uiso 1 1 calc R . . . .
C11 C 0.5447(3) 0.7495(3) 0.9054(3) 0.0600(7) Uani 1 1 d . . . . .
H11 H 0.447405 0.760716 0.971416 0.072 Uiso 1 1 calc R . . . .
C16 C 1.3619(3) 0.6812(3) 0.5488(3) 0.0577(7) Uani 1 1 d . . . . .
H16 H 1.420593 0.751764 0.549055 0.069 Uiso 1 1 calc R . . . .
C12 C 0.7148(3) 0.8359(2) 0.6963(2) 0.0527(6) Uani 1 1 d . . . . .
H12 H 0.739554 0.909417 0.613621 0.063 Uiso 1 1 calc R . . . .
C5 C 1.1338(3) -0.1042(3) 1.2225(3) 0.0579(7) Uani 1 1 d . . . . .
H5 H 1.230363 -0.162667 1.228199 0.069 Uiso 1 1 calc R . . . .


_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
N3 C6 1.320(2) . ?
N3 C7 1.382(2) . ?
N2 C6 1.358(2) . ?
N2 C8 1.362(2) . ?
C6 C3 1.464(3) . ?
C7 C9 1.465(3) . ?
C7 C8 1.383(3) . ?
C9 C10 1.391(3) . ?
C9 C13 1.394(3) . ?
C8 C14 1.481(3) . ?
C3 C2 1.390(3) . ?
C3 C4 1.388(3) . ?
C14 C15 1.384(3) . ?
C14 C18 1.384(3) . ?
N4 C11 1.337(3) . ?
N4 C12 1.336(3) . ?
N5 C17 1.328(3) . ?
N5 C16 1.331(3) . ?
C2 C1 1.380(3) . ?
N1 C1 1.329(3) . ?
N1 C5 1.330(3) . ?
C4 C5 1.384(3) . ?
C15 C16 1.379(3) . ?
C18 C17 1.378(3) . ?
C10 C11 1.371(3) . ?
C13 C12 1.376(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N3 C7 105.50(15) . . ?
C6 N2 C8 107.69(16) . . ?
N3 C6 N2 111.56(16) . . ?
N3 C6 C3 124.68(17) . . ?
N2 C6 C3 123.74(17) . . ?
N3 C7 C9 120.38(17) . . ?
N3 C7 C8 109.46(16) . . ?
C8 C7 C9 130.14(17) . . ?
C10 C9 C7 119.90(18) . . ?
C10 C9 C13 115.80(19) . . ?
C13 C9 C7 124.30(18) . . ?
N2 C8 C7 105.78(16) . . ?
N2 C8 C14 121.18(17) . . ?
C7 C8 C14 133.03(17) . . ?
C2 C3 C6 120.35(18) . . ?
C4 C3 C6 122.59(18) . . ?
C4 C3 C2 117.06(19) . . ?
C15 C14 C8 120.84(19) . . ?
C15 C14 C18 117.89(19) . . ?
C18 C14 C8 121.27(19) . . ?
C12 N4 C11 115.37(19) . . ?
C17 N5 C16 116.1(2) . . ?
C1 C2 C3 119.1(2) . . ?
C1 N1 C5 115.68(19) . . ?
C5 C4 C3 118.9(2) . . ?
C16 C15 C14 118.4(2) . . ?
C17 C18 C14 118.9(2) . . ?
C11 C10 C9 120.2(2) . . ?
C12 C13 C9 119.8(2) . . ?
N5 C17 C18 124.2(2) . . ?
N1 C1 C2 124.6(2) . . ?
N4 C11 C10 124.3(2) . . ?
N5 C16 C15 124.5(2) . . ?
N4 C12 C13 124.5(2) . . ?
N1 C5 C4 124.6(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_8
_database_code_depnum_ccdc_archive 'CCDC 2133244'
loop_
_audit_author_name
_audit_author_address
'Hequn Cai'
;Liaoning Normal University
China
;
_audit_update_record             
;
2022-01-08 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl H, C18 H13 N5'
_chemical_formula_sum            'C18 H13 Cl N5'
_chemical_formula_weight         334.78
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.623(11)
_cell_length_b                   10.098(15)
_cell_length_c                   11.325(17)
_cell_angle_alpha                110.36(3)
_cell_angle_beta                 103.14(3)
_cell_angle_gamma                95.07(3)
_cell_volume                     782(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    995
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.364
_cell_measurement_theta_min      2.337
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5129
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0823 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.6878.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4907
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.222
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1633
_reflns_number_total             3608
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      8.348
_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)+(0.1766P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.3050
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 H18-Cl1 = Cl1-H1
 1.2 with sigma of 0.02
 C18-H18
 0.8 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C5(H5), C2(H2), C15(H15), C4(H4), C18(H18), C3(H3A), C9(H9), C12(H12),
  C16(H16), C17(H17), C10(H10), C11(H11)
;
_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
Cl1 Cl -0.2821(2) 0.33756(16) -0.07390(15) 0.0639(6) Uani 1 1 d D . . . .
N4 N 0.3963(5) 0.6167(4) 0.6472(4) 0.0371(10) Uani 1 1 d . . . . .
N3 N 0.4805(5) 0.4670(4) 0.7432(4) 0.0383(10) Uani 1 1 d . . . . .
H3 H 0.531295 0.437387 0.802960 0.046 Uiso 1 1 calc R . . . .
N1 N -0.0483(6) 0.4280(5) 0.2023(4) 0.0504(12) Uani 1 1 d . . . . .
N5 N 0.8337(7) 0.9726(5) 1.0669(5) 0.0609(14) Uani 1 1 d . . . . .
C6 C 0.3124(6) 0.4789(5) 0.5632(5) 0.0346(11) Uani 1 1 d . . . . .
C14 C 0.6126(6) 0.7297(5) 0.8631(5) 0.0352(11) Uani 1 1 d . . . . .
C13 C 0.4975(6) 0.6064(5) 0.7519(5) 0.0392(12) Uani 1 1 d . . . . .
C1 C 0.1849(6) 0.4579(5) 0.4400(5) 0.0336(11) Uani 1 1 d . . . . .
C7 C 0.3670(6) 0.3834(5) 0.6212(5) 0.0350(11) Uani 1 1 d . . . . .
C8 C 0.3239(6) 0.2265(5) 0.5784(5) 0.0390(12) Uani 1 1 d . . . . .
C5 C 0.1759(6) 0.5726(5) 0.3976(5) 0.0453(14) Uani 1 1 d . . . . .
H5 H 0.249848 0.661609 0.449981 0.054 Uiso 1 1 calc R . . . .
C2 C 0.0628(7) 0.3296(5) 0.3585(5) 0.0470(14) Uani 1 1 d . . . . .
H2 H 0.058341 0.251818 0.384376 0.056 Uiso 1 1 calc R . . . .
C15 C 0.5988(7) 0.8658(5) 0.8656(5) 0.0454(13) Uani 1 1 d . . . . .
H15 H 0.514642 0.878546 0.798575 0.055 Uiso 1 1 calc R . . . .
C4 C 0.0601(7) 0.5546(6) 0.2810(6) 0.0514(15) Uani 1 1 d . . . . .
H4 H 0.055743 0.632141 0.254675 0.062 Uiso 1 1 calc R . . . .
C18 C 0.7428(7) 0.7167(6) 0.9618(5) 0.0501(15) Uani 1 1 d D . . . .
H18 H 0.760050 0.626471 0.961315 0.060 Uiso 1 1 calc DR . . . .
C3 C -0.0486(7) 0.3178(6) 0.2423(5) 0.0489(14) Uani 1 1 d . . . . .
H3A H -0.127311 0.231199 0.189030 0.059 Uiso 1 1 calc R . . . .
N2 N 0.2346(7) -0.0707(5) 0.4926(7) 0.078(2) Uani 1 1 d . . . . .
C9 C 0.3262(7) 0.1380(6) 0.4529(6) 0.0505(14) Uani 1 1 d . . . . .
H9 H 0.358699 0.178225 0.396747 0.061 Uiso 1 1 calc R . . . .
C12 C 0.2841(7) 0.1621(6) 0.6599(6) 0.0550(16) Uani 1 1 d . . . . .
H12 H 0.287040 0.217042 0.745643 0.066 Uiso 1 1 calc R . . . .
C16 C 0.7107(8) 0.9820(6) 0.9680(6) 0.0561(16) Uani 1 1 d . . . . .
H16 H 0.699720 1.073067 0.968135 0.067 Uiso 1 1 calc R . . . .
C17 C 0.8494(8) 0.8412(6) 1.0632(6) 0.0579(16) Uani 1 1 d . . . . .
H17 H 0.935310 0.831811 1.131270 0.070 Uiso 1 1 calc R . . . .
C10 C 0.2805(8) -0.0083(6) 0.4127(7) 0.0642(18) Uani 1 1 d . . . . .
H10 H 0.280870 -0.066155 0.328489 0.077 Uiso 1 1 calc R . . . .
C11 C 0.2397(9) 0.0145(7) 0.6122(9) 0.069(2) Uani 1 1 d . . . . .
H11 H 0.211349 -0.027923 0.668102 0.083 Uiso 1 1 calc R . . . .
H1 H -0.169(10) 0.362(11) 0.029(5) 0.17(4) Uiso 1 1 d 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
N4 C6 1.377(6) . ?
N4 C13 1.302(6) . ?
N3 C13 1.368(6) . ?
N3 C7 1.373(6) . ?
N1 C4 1.340(7) . ?
N1 C3 1.339(7) . ?
N5 C16 1.325(7) . ?
N5 C17 1.329(8) . ?
C6 C1 1.442(6) . ?
C6 C7 1.387(6) . ?
C14 C13 1.456(6) . ?
C14 C15 1.379(7) . ?
C14 C18 1.368(7) . ?
C1 C5 1.400(6) . ?
C1 C2 1.400(6) . ?
C7 C8 1.468(6) . ?
C8 C9 1.396(8) . ?
C8 C12 1.369(7) . ?
C5 C4 1.353(7) . ?
C2 C3 1.353(7) . ?
C15 C16 1.370(7) . ?
C18 C17 1.397(7) . ?
N2 C10 1.356(9) . ?
N2 C11 1.318(10) . ?
C9 C10 1.371(8) . ?
C12 C11 1.377(9) . ?

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
C13 N4 C6 106.5(4) . . ?
C13 N3 C7 107.1(4) . . ?
C3 N1 C4 119.4(4) . . ?
C16 N5 C17 116.9(5) . . ?
N4 C6 C1 118.8(4) . . ?
N4 C6 C7 109.3(4) . . ?
C7 C6 C1 131.9(4) . . ?
C15 C14 C13 118.8(4) . . ?
C18 C14 C13 122.9(4) . . ?
C18 C14 C15 118.1(4) . . ?
N4 C13 N3 111.5(4) . . ?
N4 C13 C14 123.2(4) . . ?
N3 C13 C14 125.3(4) . . ?
C5 C1 C6 119.3(4) . . ?
C2 C1 C6 124.5(4) . . ?
C2 C1 C5 116.2(4) . . ?
N3 C7 C6 105.4(4) . . ?
N3 C7 C8 121.2(4) . . ?
C6 C7 C8 133.4(4) . . ?
C9 C8 C7 120.4(5) . . ?
C12 C8 C7 121.7(5) . . ?
C12 C8 C9 117.9(5) . . ?
C4 C5 C1 120.4(5) . . ?
C3 C2 C1 120.6(5) . . ?
C16 C15 C14 119.1(5) . . ?
N1 C4 C5 121.7(5) . . ?
C14 C18 C17 118.8(5) . . ?
N1 C3 C2 121.5(4) . . ?
C11 N2 C10 117.5(5) . . ?
C10 C9 C8 119.9(6) . . ?
C8 C12 C11 118.7(7) . . ?
N5 C16 C15 124.0(5) . . ?
N5 C17 C18 123.1(5) . . ?
N2 C10 C9 121.7(7) . . ?
N2 C11 C12 124.3(6) . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2133242'
loop_
_audit_author_name
_audit_author_address
'Hequn Cai'
;Liaoning Normal University
China
;
_audit_update_record             
;
2022-01-08 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H27 Cl Co N10 O, 7(H2 O)'
_chemical_formula_sum            'C36 H41 Cl Co N10 O8'
_chemical_formula_weight         836.17
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   24.2098(6)
_cell_length_b                   10.0344(2)
_cell_length_c                   17.4741(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.1300(10)
_cell_angle_gamma                90
_cell_volume                     4165.15(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.021
_cell_measurement_theta_min      2.424
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1260 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9240.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42839
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.203
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          293
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5354
_reflns_number_total             7315
_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 (?, 2016)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7315
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      7.969
_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)+(0.1169P)²+5.5972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2266
_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) groups, All O(H,H) groups
2. Restrained distances
 H17-H2WA
 2.2 with sigma of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,
 H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15A(H15A), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
  C36(H36), N7(H7), N10(H10A)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Co Co 0.25019(2) 0.51833(5) 0.74773(3) 0.0294(2) Uani 1 1 d . . . . .
Cl1 Cl 0.29938(5) 0.52468(12) 0.88249(7) 0.0589(3) Uani 1 1 d . . . . .
C1 C 0.36475(15) 0.6511(4) 0.7457(2) 0.0373(8) Uani 1 1 d . . . . .
H1 H 0.377605 0.576749 0.775648 0.045 Uiso 1 1 calc R . . . .
C2 C 0.40360(15) 0.7393(4) 0.7277(2) 0.0364(8) Uani 1 1 d . . . . .
H2 H 0.441868 0.723306 0.744377 0.044 Uiso 1 1 calc R . . . .
C3 C 0.38551(14) 0.8522(3) 0.6845(2) 0.0293(7) Uani 1 1 d . . . . .
C4 C 0.32798(15) 0.8693(3) 0.6601(2) 0.0342(8) Uani 1 1 d . . . . .
H4 H 0.313975 0.943210 0.630479 0.041 Uiso 1 1 calc R . . . .
C5 C 0.29178(15) 0.7752(3) 0.6802(2) 0.0351(8) Uani 1 1 d . . . . .
H5 H 0.253298 0.788184 0.663534 0.042 Uiso 1 1 calc R . . . .
C6 C 0.42617(14) 0.9494(4) 0.6635(2) 0.0318(8) Uani 1 1 d . . . . .
C7 C 0.49909(15) 1.0164(4) 0.6204(2) 0.0341(8) Uani 1 1 d . . . . .
C8 C 0.42431(14) 1.0851(4) 0.6598(2) 0.0328(8) Uani 1 1 d . . . . .
C9 C 0.55198(15) 1.0166(4) 0.5897(2) 0.0353(8) Uani 1 1 d . . . . .
C10 C 0.58197(17) 0.9010(4) 0.5858(3) 0.0474(10) Uani 1 1 d . . . . .
H10 H 0.568723 0.820194 0.601103 0.057 Uiso 1 1 calc R . . . .
C11 C 0.63187(19) 0.9064(5) 0.5588(3) 0.0593(12) Uani 1 1 d . . . . .
H11 H 0.651754 0.827593 0.556620 0.071 Uiso 1 1 calc R . . . .
C12 C 0.62347(19) 1.1283(5) 0.5383(3) 0.0590(12) Uani 1 1 d . . . . .
H12 H 0.637311 1.207207 0.521362 0.071 Uiso 1 1 calc R . . . .
C13 C 0.57317(17) 1.1330(4) 0.5646(2) 0.0469(10) Uani 1 1 d . . . . .
H13 H 0.553965 1.213122 0.565351 0.056 Uiso 1 1 calc R . . . .
C14 C 0.38307(14) 1.1810(3) 0.6786(2) 0.0302(7) Uani 1 1 d . . . . .
C15A C 0.35764(15) 1.1647(3) 0.7428(2) 0.0343(8) Uani 1 1 d . . . . .
H15A H 0.365792 1.089991 0.774455 0.041 Uiso 1 1 calc R . . . .
C16 C 0.32057(15) 1.2585(4) 0.7595(2) 0.0368(8) Uani 1 1 d . . . . .
H16 H 0.304622 1.245718 0.803320 0.044 Uiso 1 1 calc R . . . .
C17 C 0.33008(17) 1.3818(4) 0.6528(2) 0.0413(9) Uani 1 1 d . . . . .
H17 H 0.319826 1.454933 0.620463 0.050 Uiso 1 1 calc DR . . . .
C18 C 0.36870(16) 1.2941(4) 0.6339(2) 0.0422(9) Uani 1 1 d . . . . .
H18 H 0.385249 1.310585 0.591028 0.051 Uiso 1 1 calc R . . . .
C19 C 0.16713(16) 0.3881(4) 0.8396(2) 0.0361(8) Uani 1 1 d . . . . .
H19 H 0.176335 0.463624 0.870243 0.043 Uiso 1 1 calc R . . . .
C20 C 0.12917(15) 0.3014(4) 0.8593(2) 0.0364(8) Uani 1 1 d . . . . .
H20 H 0.112113 0.319779 0.901498 0.044 Uiso 1 1 calc R . . . .
C21 C 0.17905(15) 0.2602(3) 0.7360(2) 0.0355(8) Uani 1 1 d . . . . .
H21 H 0.195407 0.246571 0.692603 0.043 Uiso 1 1 calc R . . . .
C22 C 0.14267(15) 0.1655(3) 0.7535(2) 0.0342(8) Uani 1 1 d . . . . .
H22 H 0.135880 0.088504 0.723471 0.041 Uiso 1 1 calc R . . . .
C23 C 0.11582(14) 0.1849(3) 0.8164(2) 0.0315(8) Uani 1 1 d . . . . .
C24 C 0.07621(14) 0.0863(4) 0.8362(2) 0.0337(8) Uani 1 1 d . . . . .
C25 C 0.07538(14) -0.0504(3) 0.8328(2) 0.0304(7) Uani 1 1 d . . . . .
C26 C 0.00257(15) 0.0115(4) 0.8779(2) 0.0334(8) Uani 1 1 d . . . . .
C27 C 0.11608(14) -0.1443(3) 0.8110(2) 0.0308(8) Uani 1 1 d . . . . .
C28 C 0.17376(15) -0.1277(4) 0.8342(2) 0.0376(8) Uani 1 1 d . . . . .
H28 H 0.188032 -0.053111 0.862981 0.045 Uiso 1 1 calc R . . . .
C29 C 0.20968(15) -0.2222(4) 0.8146(2) 0.0381(9) Uani 1 1 d . . . . .
H29 H 0.248147 -0.211033 0.832420 0.046 Uiso 1 1 calc R . . . .
C30 C 0.13655(15) -0.3440(4) 0.7477(2) 0.0364(8) Uani 1 1 d . . . . .
H30 H 0.123464 -0.417284 0.716941 0.044 Uiso 1 1 calc R . . . .
C31 C 0.09770(15) -0.2561(4) 0.7668(2) 0.0362(8) Uani 1 1 d . . . . .
H31 H 0.059396 -0.271685 0.750127 0.043 Uiso 1 1 calc R . . . .
C32 C -0.07561(17) -0.1143(5) 0.9166(2) 0.0471(10) Uani 1 1 d . . . . .
H32 H -0.060313 -0.193175 0.902135 0.057 Uiso 1 1 calc R . . . .
C33 C -0.1251(2) -0.1151(6) 0.9453(3) 0.0652(14) Uani 1 1 d . . . . .
H33 H -0.142290 -0.196899 0.949882 0.078 Uiso 1 1 calc R . . . .
C34 C -0.04943(15) 0.0066(4) 0.9101(2) 0.0362(8) Uani 1 1 d . . . . .
C35 C -0.07328(17) 0.1202(5) 0.9347(3) 0.0485(10) Uani 1 1 d . . . . .
H35 H -0.056086 0.202800 0.933056 0.058 Uiso 1 1 calc R . . . .
C36 C -0.1229(2) 0.1091(6) 0.9616(3) 0.0613(13) Uani 1 1 d . . . . .
H36 H -0.138725 0.186551 0.977083 0.074 Uiso 1 1 calc R . . . .
N1 N 0.19222(12) 0.3704(3) 0.77760(18) 0.0337(7) Uani 1 1 d . . . . .
N2 N 0.30877(12) 0.6672(3) 0.72187(18) 0.0333(7) Uani 1 1 d . . . . .
N3 N 0.30613(12) 1.3675(3) 0.71615(18) 0.0345(7) Uani 1 1 d . . . . .
N4 N 0.19216(12) -0.3294(3) 0.77121(18) 0.0325(7) Uani 1 1 d . . . . .
N5 N -0.14982(17) -0.0055(5) 0.9668(3) 0.0652(12) Uani 1 1 d . . . . .
N6 N 0.65293(16) 1.0184(5) 0.5359(3) 0.0621(11) Uani 1 1 d . . . . .
N7 N 0.02896(12) -0.0956(3) 0.85881(17) 0.0343(7) Uani 1 1 d . . . . .
H7 H 0.018904 -0.177304 0.862110 0.041 Uiso 1 1 calc R . . . .
N8 N 0.02926(12) 0.1243(3) 0.86559(18) 0.0348(7) Uani 1 1 d . . . . .
N9 N 0.47401(12) 0.9053(3) 0.63906(17) 0.0336(7) Uani 1 1 d . . . . .
N10 N 0.47121(12) 1.1255(3) 0.63274(18) 0.0356(7) Uani 1 1 d . . . . .
H10A H 0.480707 1.206295 0.625213 0.043 Uiso 1 1 calc R . . . .
O1 O 0.20573(10) 0.5162(2) 0.62210(15) 0.0370(6) Uani 1 1 d . . . . .
H1A H 0.172975 0.539900 0.619136 0.056 Uiso 1 1 calc GR . . . .
O1W O 0.23965(13) 0.8863(3) 0.4718(2) 0.0681(9) Uani 1 1 d . . . . .
H1WA H 0.217919 0.853033 0.432393 0.102 Uiso 1 1 d R . . . .
H1WB H 0.227029 0.961743 0.482353 0.102 Uiso 1 1 d R . . . .
O2W O 0.25990(17) 0.3735(4) 0.0159(2) 0.0851(11) Uani 1 1 d . . . . .
H2WA H 0.289590 0.404315 0.044437 0.128 Uiso 1 1 d DR . . . .
H2WB H 0.231210 0.402095 0.032237 0.128 Uiso 1 1 d R . . . .
O3W O 0.48171(17) 0.6119(4) 0.3241(3) 0.0874(12) Uani 1 1 d . . . . .
H3WA H 0.460057 0.608277 0.279666 0.131 Uiso 1 1 d R . . . .
H3WB H 0.505577 0.548927 0.328176 0.131 Uiso 1 1 d R . . . .
O4W O 0.48564(14) 0.3707(3) 0.09010(19) 0.0628(9) Uani 1 1 d . . . . .
H4WA H 0.508380 0.434479 0.087760 0.094 Uiso 1 1 d R . . . .
H4WB H 0.503280 0.297099 0.092620 0.094 Uiso 1 1 d R . . . .
O5W O 0.4196(2) 0.4675(7) 0.4775(4) 0.151(2) Uani 1 1 d . . . . .
H5WA H 0.415383 0.391034 0.456286 0.227 Uiso 1 1 d R . . . .
H5WB H 0.410563 0.527274 0.442856 0.227 Uiso 1 1 d R . . . .
O6W O 0.09342(19) 0.4992(5) 0.0572(3) 0.1111(18) Uani 1 1 d . . . . .
H6WA H 0.109361 0.561540 0.036663 0.167 Uiso 1 1 d R . . . .
H6WB H 0.101841 0.424600 0.039343 0.167 Uiso 1 1 d R . . . .
O7W O 0.01712(11) 0.5958(3) 0.17180(17) 0.0462(7) Uani 1 1 d . . . . .
H7WA H 0.030437 0.658712 0.148262 0.069 Uiso 1 1 d R . . . .
H7WB H 0.019387 0.522952 0.147802 0.069 Uiso 1 1 d R . . . .


_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
Co Cl1 2.4259(13) . ?
Co N1 2.174(3) . ?
Co N2 2.167(3) . ?
Co N3 2.172(3) 1_545 ?
Co N4 2.168(3) 1_565 ?
Co O1 2.251(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(5) . ?
C1 N2 1.348(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(5) . ?
C3 C4 1.386(5) . ?
C3 C6 1.481(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C5 N2 1.326(5) . ?
C6 C8 1.363(5) . ?
C6 N9 1.382(4) . ?
C7 C9 1.481(5) . ?
C7 N9 1.340(5) . ?
C7 N10 1.325(5) . ?
C8 C14 1.469(5) . ?
C8 N10 1.373(4) . ?
C9 C10 1.377(6) . ?
C9 C13 1.381(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(6) . ?
C11 H11 0.9300 . ?
C11 N6 1.328(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(6) . ?
C12 N6 1.318(6) . ?
C13 H13 0.9300 . ?
C14 C15A 1.390(5) . ?
C14 C18 1.383(5) . ?
C15A H15A 0.9300 . ?
C15A C16 1.370(5) . ?
C16 H16 0.9300 . ?
C16 N3 1.339(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(5) . ?
C17 N3 1.353(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.358(5) . ?
C19 N1 1.352(5) . ?
C20 H20 0.9300 . ?
C20 C23 1.393(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(5) . ?
C21 N1 1.329(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(5) . ?
C23 C24 1.464(5) . ?
C24 C25 1.373(5) . ?
C24 N8 1.388(4) . ?
C25 C27 1.466(5) . ?
C25 N7 1.369(4) . ?
C26 C34 1.475(5) . ?
C26 N7 1.326(5) . ?
C26 N8 1.342(5) . ?
C27 C28 1.387(5) . ?
C27 C31 1.386(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(5) . ?
C29 H29 0.9300 . ?
C29 N4 1.337(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(5) . ?
C30 N4 1.338(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.385(6) . ?
C32 C34 1.384(6) . ?
C33 H33 0.9300 . ?
C33 N5 1.340(7) . ?
C34 C35 1.383(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(6) . ?
C36 H36 0.9300 . ?
C36 N5 1.333(7) . ?
N7 H7 0.8600 . ?
N10 H10A 0.8600 . ?
O1 H1A 0.8200 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8502 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8502 . ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8501 . ?
O5W H5WA 0.8502 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8502 . ?
O7W H7WA 0.8501 . ?
O7W H7WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co Cl1 90.21(9) . . ?
N1 Co O1 91.05(10) . . ?
N2 Co Cl1 88.04(9) . . ?
N2 Co N1 178.18(11) . . ?
N2 Co N3 87.82(11) . 1_545 ?
N2 Co N4 91.59(12) . 1_565 ?
N2 Co O1 90.70(10) . . ?
N3 Co Cl1 92.96(9) 1_545 . ?
N3 Co N1 92.77(12) 1_545 . ?
N3 Co O1 87.11(10) 1_545 . ?
N4 Co Cl1 90.71(9) 1_565 . ?
N4 Co N1 87.94(11) 1_565 . ?
N4 Co N3 176.26(11) 1_565 1_545 ?
N4 Co O1 89.20(10) 1_565 . ?
O1 Co Cl1 178.74(7) . . ?
C2 C1 H1 118.5 . . ?
N2 C1 H1 118.5 . . ?
N2 C1 C2 123.0(3) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 C6 121.2(3) . . ?
C4 C3 C6 121.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 118.2 . . ?
N2 C5 C4 123.7(3) . . ?
N2 C5 H5 118.2 . . ?
C8 C6 C3 130.7(3) . . ?
C8 C6 N9 109.1(3) . . ?
N9 C6 C3 120.1(3) . . ?
N9 C7 C9 123.6(3) . . ?
N10 C7 C9 124.1(3) . . ?
N10 C7 N9 112.3(3) . . ?
C6 C8 C14 131.4(3) . . ?
C6 C8 N10 106.8(3) . . ?
N10 C8 C14 121.8(3) . . ?
C10 C9 C7 121.2(3) . . ?
C10 C9 C13 117.7(4) . . ?
C13 C9 C7 121.1(4) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 118.4 . . ?
N6 C11 C10 123.3(5) . . ?
N6 C11 H11 118.4 . . ?
C13 C12 H12 118.1 . . ?
N6 C12 H12 118.1 . . ?
N6 C12 C13 123.8(4) . . ?
C9 C13 C12 118.8(4) . . ?
C9 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15A C14 C8 122.0(3) . . ?
C18 C14 C8 121.3(3) . . ?
C18 C14 C15A 116.7(3) . . ?
C14 C15A H15A 119.9 . . ?
C16 C15A C14 120.1(3) . . ?
C16 C15A H15A 119.9 . . ?
C15A C16 H16 118.3 . . ?
N3 C16 C15A 123.4(3) . . ?
N3 C16 H16 118.3 . . ?
C18 C17 H17 118.3 . . ?
N3 C17 H17 118.3 . . ?
N3 C17 C18 123.3(3) . . ?
C14 C18 H18 120.0 . . ?
C17 C18 C14 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C20 C19 H19 118.3 . . ?
N1 C19 H19 118.3 . . ?
N1 C19 C20 123.4(3) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C23 119.9(3) . . ?
C23 C20 H20 120.0 . . ?
C22 C21 H21 118.3 . . ?
N1 C21 H21 118.3 . . ?
N1 C21 C22 123.5(3) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C20 C23 C22 116.5(3) . . ?
C20 C23 C24 122.3(3) . . ?
C22 C23 C24 121.2(3) . . ?
C25 C24 C23 132.0(3) . . ?
C25 C24 N8 106.5(3) . . ?
N8 C24 C23 121.5(3) . . ?
C24 C25 C27 130.4(3) . . ?
N7 C25 C24 108.8(3) . . ?
N7 C25 C27 120.6(3) . . ?
N7 C26 C34 123.9(3) . . ?
N7 C26 N8 111.9(3) . . ?
N8 C26 C34 124.2(3) . . ?
C28 C27 C25 122.4(3) . . ?
C31 C27 C25 120.4(3) . . ?
C31 C27 C28 117.2(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 118.3 . . ?
N4 C29 C28 123.4(3) . . ?
N4 C29 H29 118.3 . . ?
C31 C30 H30 118.3 . . ?
N4 C30 H30 118.3 . . ?
N4 C30 C31 123.4(3) . . ?
C27 C31 H31 120.2 . . ?
C30 C31 C27 119.5(3) . . ?
C30 C31 H31 120.2 . . ?
C33 C32 H32 120.7 . . ?
C34 C32 H32 120.7 . . ?
C34 C32 C33 118.5(4) . . ?
C32 C33 H33 118.0 . . ?
N5 C33 C32 124.1(5) . . ?
N5 C33 H33 118.0 . . ?
C32 C34 C26 119.9(4) . . ?
C35 C34 C26 122.0(4) . . ?
C35 C34 C32 118.1(4) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 117.8 . . ?
N5 C36 C35 124.3(5) . . ?
N5 C36 H36 117.8 . . ?
C19 N1 Co 120.9(2) . . ?
C21 N1 Co 122.3(2) . . ?
C21 N1 C19 116.8(3) . . ?
C1 N2 Co 120.8(2) . . ?
C5 N2 Co 122.1(2) . . ?
C5 N2 C1 117.0(3) . . ?
C16 N3 Co 122.2(2) . 1_565 ?
C16 N3 C17 116.4(3) . . ?
C17 N3 Co 121.4(2) . 1_565 ?
C29 N4 Co 121.9(2) . 1_545 ?
C29 N4 C30 116.9(3) . . ?
C30 N4 Co 121.0(2) . 1_545 ?
C36 N5 C33 116.0(4) . . ?
C12 N6 C11 117.2(4) . . ?
C25 N7 H7 126.8 . . ?
C26 N7 C25 106.3(3) . . ?
C26 N7 H7 126.8 . . ?
C26 N8 C24 106.4(3) . . ?
C7 N9 C6 104.8(3) . . ?
C7 N10 C8 107.1(3) . . ?
C7 N10 H10A 126.5 . . ?
C8 N10 H10A 126.5 . . ?
Co O1 H1A 109.5 . . ?
H1WA O1W H1WB 109.4 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.4 . . ?
H5WA O5W H5WB 109.5 . . ?
H6WA O6W H6WB 109.5 . . ?
H7WA O7W H7WB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3W H3WB O4W 0.85 2.27 2.876(5) 128.1 2_655 yes

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
C1 C2 C3 C4 -1.2(5) . . . . ?
C1 C2 C3 C6 -179.7(3) . . . . ?
C2 C1 N2 Co 176.9(3) . . . . ?
C2 C1 N2 C5 -0.9(6) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C6 C8 -141.8(4) . . . . ?
C2 C3 C6 N9 42.0(5) . . . . ?
C3 C4 C5 N2 -0.3(6) . . . . ?
C3 C6 C8 C14 3.2(7) . . . . ?
C3 C6 C8 N10 -176.4(3) . . . . ?
C3 C6 N9 C7 176.2(3) . . . . ?
C4 C3 C6 C8 39.8(6) . . . . ?
C4 C3 C6 N9 -136.4(4) . . . . ?
C4 C5 N2 Co -177.4(3) . . . . ?
C4 C5 N2 C1 0.4(5) . . . . ?
C6 C3 C4 C5 179.1(3) . . . . ?
C6 C8 C14 C15A 39.6(6) . . . . ?
C6 C8 C14 C18 -142.0(4) . . . . ?
C6 C8 N10 C7 0.6(4) . . . . ?
C7 C9 C10 C11 -178.1(4) . . . . ?
C7 C9 C13 C12 178.3(4) . . . . ?
C8 C6 N9 C7 -0.8(4) . . . . ?
C8 C14 C15A C16 178.1(3) . . . . ?
C8 C14 C18 C17 180.0(4) . . . . ?
C9 C7 N9 C6 -178.9(3) . . . . ?
C9 C7 N10 C8 179.0(3) . . . . ?
C9 C10 C11 N6 -0.2(7) . . . . ?
C10 C9 C13 C12 -1.1(6) . . . . ?
C10 C11 N6 C12 -1.2(8) . . . . ?
C13 C9 C10 C11 1.3(6) . . . . ?
C13 C12 N6 C11 1.4(8) . . . . ?
C14 C8 N10 C7 -179.1(3) . . . . ?
C14 C15A C16 N3 1.0(6) . . . . ?
C15A C14 C18 C17 -1.5(6) . . . . ?
C15A C16 N3 Co -177.1(3) . . . 1_565 ?
C15A C16 N3 C17 0.3(6) . . . . ?
C18 C14 C15A C16 -0.4(5) . . . . ?
C18 C17 N3 Co 175.1(3) . . . 1_565 ?
C18 C17 N3 C16 -2.3(6) . . . . ?
C19 C20 C23 C22 -0.8(5) . . . . ?
C19 C20 C23 C24 178.5(3) . . . . ?
C20 C19 N1 Co 177.7(3) . . . . ?
C20 C19 N1 C21 -1.4(6) . . . . ?
C20 C23 C24 C25 -143.4(4) . . . . ?
C20 C23 C24 N8 35.5(5) . . . . ?
C21 C22 C23 C20 -1.3(5) . . . . ?
C21 C22 C23 C24 179.3(3) . . . . ?
C22 C21 N1 Co -180.0(3) . . . . ?
C22 C21 N1 C19 -0.9(5) . . . . ?
C22 C23 C24 C25 35.9(6) . . . . ?
C22 C23 C24 N8 -145.2(4) . . . . ?
C23 C24 C25 C27 3.1(7) . . . . ?
C23 C24 C25 N7 179.4(4) . . . . ?
C23 C24 N8 C26 -179.5(3) . . . . ?
C24 C25 C27 C28 40.9(6) . . . . ?
C24 C25 C27 C31 -140.4(4) . . . . ?
C24 C25 N7 C26 -0.3(4) . . . . ?
C25 C24 N8 C26 -0.3(4) . . . . ?
C25 C27 C28 C29 177.3(3) . . . . ?
C25 C27 C31 C30 -179.2(3) . . . . ?
C26 C34 C35 C36 177.8(4) . . . . ?
C27 C25 N7 C26 176.4(3) . . . . ?
C27 C28 C29 N4 2.4(6) . . . . ?
C28 C27 C31 C30 -0.4(5) . . . . ?
C28 C29 N4 Co -176.2(3) . . . 1_545 ?
C28 C29 N4 C30 -1.2(6) . . . . ?
C31 C27 C28 C29 -1.4(5) . . . . ?
C31 C30 N4 Co 174.3(3) . . . 1_545 ?
C31 C30 N4 C29 -0.8(5) . . . . ?
C32 C33 N5 C36 -2.0(8) . . . . ?
C32 C34 C35 C36 -2.5(6) . . . . ?
C33 C32 C34 C26 -178.5(4) . . . . ?
C33 C32 C34 C35 1.8(6) . . . . ?
C34 C26 N7 C25 -179.0(3) . . . . ?
C34 C26 N8 C24 179.2(3) . . . . ?
C34 C32 C33 N5 0.5(8) . . . . ?
C34 C35 C36 N5 1.0(8) . . . . ?
C35 C36 N5 C33 1.2(8) . . . . ?
N1 C19 C20 C23 2.3(6) . . . . ?
N1 C21 C22 C23 2.3(6) . . . . ?
N2 C1 C2 C3 1.4(6) . . . . ?
N3 C17 C18 C14 3.0(6) . . . . ?
N4 C30 C31 C27 1.6(6) . . . . ?
N6 C12 C13 C9 -0.2(7) . . . . ?
N7 C25 C27 C28 -135.0(4) . . . . ?
N7 C25 C27 C31 43.7(5) . . . . ?
N7 C26 C34 C32 -4.6(6) . . . . ?
N7 C26 C34 C35 175.1(4) . . . . ?
N7 C26 N8 C24 0.1(4) . . . . ?
N8 C24 C25 C27 -175.9(3) . . . . ?
N8 C24 C25 N7 0.4(4) . . . . ?
N8 C26 C34 C32 176.4(4) . . . . ?
N8 C26 C34 C35 -3.9(6) . . . . ?
N8 C26 N7 C25 0.1(4) . . . . ?
N9 C6 C8 C14 179.8(4) . . . . ?
N9 C6 C8 N10 0.1(4) . . . . ?
N9 C7 C9 C10 -6.7(6) . . . . ?
N9 C7 C9 C13 173.9(4) . . . . ?
N9 C7 N10 C8 -1.1(4) . . . . ?
N10 C7 C9 C10 173.2(4) . . . . ?
N10 C7 C9 C13 -6.2(6) . . . . ?
N10 C7 N9 C6 1.2(4) . . . . ?
N10 C8 C14 C15A -140.8(4) . . . . ?
N10 C8 C14 C18 37.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
