# 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_ss12
_database_code_depnum_ccdc_archive 'CCDC 2151475'
loop_
_audit_author_name
_audit_author_address
'YanLing Deng'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-03-01
_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        S1
_chemical_formula_moiety         '0.13(C16 H30 B10 Co2 N8 O20)'
_chemical_formula_sum            'C2 H3.75 B1.25 Co0.25 N O2.50'
_chemical_formula_weight         110.05
_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'
B B 0.0013 0.0007 '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                   8.9576(10)
_cell_length_b                   9.4001(11)
_cell_length_c                   11.9155(12)
_cell_angle_alpha                91.927(4)
_cell_angle_beta                 102.862(3)
_cell_angle_gamma                115.726(3)
_cell_volume                     871.44(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.623
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0560 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.3913.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             446
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16946
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.432
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3296
_reflns_number_total             3563
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.128
_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)+(0.0309P)²+0.5646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C5(H5), C6(H6), C7(H7)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O8(H8), O10(H10)
;
_atom_sites_solution_hydrogens   geom
_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
Co1 Co 0.88233(3) 0.54900(3) 0.53917(2) 0.02582(9) Uani 1 1 d . U . . .
O1 O 0.8719(2) 0.40284(19) 0.41390(13) 0.0386(3) Uani 1 1 d . U . . .
O2 O 0.7744(2) 0.19888(19) 0.25862(13) 0.0390(4) Uani 1 1 d . U . . .
O3 O 0.6906(2) -0.00215(19) 0.10473(13) 0.0379(3) Uani 1 1 d . U . . .
H3 H 0.618328 -0.044923 0.040081 0.057 Uiso 1 1 calc GR . . . .
O4 O 0.6138(2) 0.34308(19) 0.27094(14) 0.0412(4) Uani 1 1 d . U . . .
O5 O 0.52221(19) 0.13590(18) 0.10755(13) 0.0370(3) Uani 1 1 d . U . . .
O6 O 0.3202(2) 0.1477(2) 0.20472(14) 0.0408(4) Uani 1 1 d . U . . .
O7 O 0.4448(2) 0.34801(19) 0.08487(14) 0.0389(3) Uani 1 1 d . U . . .
O8 O 0.0269(2) 0.0309(2) 0.18755(15) 0.0453(4) Uani 1 1 d . U . . .
H8 H -0.063159 0.031654 0.148565 0.068 Uiso 1 1 calc GR . . . .
O9 O 0.1416(2) 0.2170(2) 0.06063(15) 0.0452(4) Uani 1 1 d . U . . .
O10 O 0.2565(2) 0.4145(2) -0.05315(16) 0.0498(4) Uani 1 1 d . U . . .
H10 H 0.351151 0.480707 -0.062287 0.075 Uiso 1 1 calc GR . . . .
N1 N 0.8111(2) 0.7097(2) 0.48397(16) 0.0392(4) Uani 1 1 d . U . . .
N2 N 0.7877(3) 0.4553(2) 0.66907(17) 0.0410(4) Uani 1 1 d . U . . .
N3 N 0.7638(3) 0.9188(2) 0.4955(2) 0.0469(5) Uani 1 1 d . U . . .
N4 N 0.7713(3) 0.3440(2) 0.82784(17) 0.0415(4) Uani 1 1 d . U . . .
C1 C 0.8277(3) 0.7779(3) 0.3834(2) 0.0469(6) Uani 1 1 d . U . . .
H1 H 0.854249 0.739492 0.319484 0.056 Uiso 1 1 calc R . . . .
C2 C 0.8003(3) 0.9077(3) 0.3907(2) 0.0522(6) Uani 1 1 d . U . . .
H2 H 0.805201 0.977567 0.334318 0.063 Uiso 1 1 calc R . . . .
C3 C 0.7720(3) 0.7991(3) 0.5488(2) 0.0419(5) Uani 1 1 d . U . . .
H3A H 0.752446 0.780276 0.623295 0.050 Uiso 1 1 calc R . . . .
C4 C 0.7294(4) 1.0428(3) 0.5440(3) 0.0681(9) Uani 1 1 d . U . . .
H4A H 0.695418 1.015294 0.616037 0.102 Uiso 1 1 calc GR . . . .
H4B H 0.636450 1.051046 0.487653 0.102 Uiso 1 1 calc GR . . . .
H4C H 0.833338 1.145308 0.560687 0.102 Uiso 1 1 calc GR . . . .
C5 C 0.6297(3) 0.4176(3) 0.6884(2) 0.0473(6) Uani 1 1 d . U . . .
H5 H 0.542278 0.437007 0.640575 0.057 Uiso 1 1 calc R . . . .
C6 C 0.6183(3) 0.3487(3) 0.7859(2) 0.0475(6) Uani 1 1 d . U . . .
H6 H 0.523195 0.310989 0.818866 0.057 Uiso 1 1 calc R . . . .
C7 C 0.8688(3) 0.4086(3) 0.7565(2) 0.0410(5) Uani 1 1 d . U . . .
H7 H 0.981880 0.420186 0.766416 0.049 Uiso 1 1 calc R . . . .
C8 C 0.8182(4) 0.2772(3) 0.9315(2) 0.0524(6) Uani 1 1 d . U . . .
H8A H 0.936938 0.294059 0.943689 0.079 Uiso 1 1 calc GR . . . .
H8B H 0.741107 0.162499 0.920573 0.079 Uiso 1 1 calc GR . . . .
H8C H 0.808003 0.330322 0.999511 0.079 Uiso 1 1 calc GR . . . .
B1 B 0.7500(3) 0.3170(3) 0.3149(2) 0.0339(5) Uani 1 1 d . U . . .
B2 B 0.6587(3) 0.1106(3) 0.1551(2) 0.0330(5) Uani 1 1 d . U . . .
B3 B 0.4746(3) 0.2455(3) 0.1690(2) 0.0371(5) Uani 1 1 d . U . . .
B4 B 0.1629(3) 0.1308(3) 0.1496(2) 0.0385(5) Uani 1 1 d . U . . .
B5 B 0.2842(3) 0.3276(3) 0.0310(2) 0.0401(6) Uani 1 1 d . 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
Co1 Co1 2.9441(6) 2_766 ?
Co1 O1 1.9528(15) . ?
Co1 O1 1.9832(16) 2_766 ?
Co1 N1 1.9588(19) . ?
Co1 N2 1.979(2) . ?
O1 B1 1.354(3) . ?
O2 B1 1.398(3) . ?
O2 B2 1.378(3) . ?
O3 B2 1.364(3) . ?
O4 B1 1.345(3) . ?
O4 B3 1.459(3) . ?
O5 B2 1.351(3) . ?
O5 B3 1.499(3) . ?
O6 B3 1.458(3) . ?
O6 B4 1.352(3) . ?
O7 B3 1.474(3) . ?
O7 B5 1.364(3) . ?
O8 B4 1.361(3) . ?
O9 B4 1.385(3) . ?
O9 B5 1.382(3) . ?
O10 B5 1.362(3) . ?
N1 C1 1.385(3) . ?
N1 C3 1.326(3) . ?
N2 C5 1.378(3) . ?
N2 C7 1.332(3) . ?
N3 C2 1.371(4) . ?
N3 C3 1.332(3) . ?
N3 C4 1.461(3) . ?
N4 C6 1.370(3) . ?
N4 C7 1.327(3) . ?
N4 C8 1.465(3) . ?
C1 C2 1.349(4) . ?
C5 C6 1.352(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 Co1 Co1 41.19(4) 2_766 2_766 ?
O1 Co1 Co1 41.98(5) . 2_766 ?
O1 Co1 O1 83.17(7) . 2_766 ?
O1 Co1 N1 113.64(7) . . ?
O1 Co1 N2 117.50(8) . . ?
N1 Co1 Co1 128.08(6) . 2_766 ?
N1 Co1 O1 121.38(8) . 2_766 ?
N1 Co1 N2 112.73(8) . . ?
N2 Co1 Co1 119.11(6) . 2_766 ?
N2 Co1 O1 105.52(7) . 2_766 ?
Co1 O1 Co1 96.83(7) . 2_766 ?
B1 O1 Co1 133.06(15) . . ?
B1 O1 Co1 129.18(15) . 2_766 ?
B2 O2 B1 119.29(18) . . ?
B1 O4 B3 124.02(18) . . ?
B2 O5 B3 122.94(17) . . ?
B4 O6 B3 122.91(19) . . ?
B5 O7 B3 122.4(2) . . ?
B5 O9 B4 119.50(19) . . ?
C1 N1 Co1 127.94(16) . . ?
C3 N1 Co1 124.87(16) . . ?
C3 N1 C1 105.7(2) . . ?
C5 N2 Co1 130.00(16) . . ?
C7 N2 Co1 124.65(16) . . ?
C7 N2 C5 105.3(2) . . ?
C2 N3 C4 126.8(2) . . ?
C3 N3 C2 107.9(2) . . ?
C3 N3 C4 125.3(3) . . ?
C6 N4 C8 126.4(2) . . ?
C7 N4 C6 107.6(2) . . ?
C7 N4 C8 126.0(2) . . ?
C2 C1 N1 109.0(2) . . ?
C1 C2 N3 106.5(2) . . ?
N1 C3 N3 110.9(2) . . ?
C6 C5 N2 109.3(2) . . ?
C5 C6 N4 106.4(2) . . ?
N4 C7 N2 111.3(2) . . ?
O1 B1 O2 116.0(2) . . ?
O4 B1 O1 122.9(2) . . ?
O4 B1 O2 121.0(2) . . ?
O3 B2 O2 116.18(19) . . ?
O5 B2 O2 121.1(2) . . ?
O5 B2 O3 122.7(2) . . ?
O4 B3 O5 110.42(18) . . ?
O4 B3 O7 110.11(19) . . ?
O6 B3 O4 109.82(19) . . ?
O6 B3 O5 108.03(19) . . ?
O6 B3 O7 111.82(18) . . ?
O7 B3 O5 106.57(18) . . ?
O6 B4 O8 117.7(2) . . ?
O6 B4 O9 121.2(2) . . ?
O8 B4 O9 121.0(2) . . ?
O7 B5 O9 120.8(2) . . ?
O10 B5 O7 122.1(2) . . ?
O10 B5 O9 117.1(2) . . ?

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
O3 H3 O5 0.84 1.84 2.678(2) 174.3 2_655 yes
O8 H8 O3 0.84 2.03 2.826(2) 159.0 1_455 yes
O10 H10 O7 0.84 1.92 2.758(2) 172.4 2_665 yes

_olex2_exptl_crystal_mounting_method 1
_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_11
_database_code_depnum_ccdc_archive 'CCDC 2235402'
loop_
_audit_author_name
_audit_author_address
'YanLing Deng' 'Guangdong University of Technology'
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_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         'B6.5 Co0.5 H3 O13.5, 1.4(K2.5), 0.5(O)'
_chemical_formula_sum            'B6.50 H3 Co0.50 K3.50 O14'
_chemical_formula_weight         463.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'

_cell_length_a                   12.3437(6)
_cell_length_b                   9.1086(4)
_cell_length_c                   12.9438(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1455.32(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3368
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0112
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0667 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.4058.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15471
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         1.573
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_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_standards_number         0
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                2695
_reflns_number_total             3105
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.972
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 
;
 Flack x determined using 1091 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.072
_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)+(0.0946P)²+3.9513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1667
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(6)
 0.46(6)
2. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
3. Rigid bond restraints
 O1W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 B7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 B5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H9(0.5) H13(0.5)
6.a Tetrahedral OH refined with riding coordinates:
 O10(H10), O14(H14), O13(H13)
6.b Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_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
Co1 Co 0.500000 0.8452(2) 0.53056(15) 0.0108(4) Uani 1 2 d S T P A 1
O4 O 0.2249(6) 0.8710(8) 0.4801(6) 0.0173(16) Uani 1 1 d . . . A 1
O15 O 0.5879(9) 0.9969(13) 0.6247(10) 0.062(4) Uani 1 1 d . . . A 1
O8 O 0.500000 0.9347(12) 0.3860(8) 0.015(2) Uani 1 2 d S T P A 1
O10 O 0.1839(7) 1.1209(8) 0.4920(6) 0.0215(18) Uani 1 1 d . . . B 1
H10 H 0.137778 1.085003 0.532446 0.032 Uiso 1 1 calc R . . B 1
O12 O 0.4024(6) 0.5401(8) 0.6576(5) 0.0163(16) Uani 1 1 d . . . A 1
O5 O 0.3409(6) 0.7909(8) 0.3404(6) 0.0163(16) Uani 1 1 d . . . A 1
O3 O 0.2152(6) 0.6259(8) 0.4137(6) 0.0184(17) Uani 1 1 d . . . A 1
O2 O 0.3709(6) 0.7047(7) 0.5159(6) 0.0162(15) Uani 1 1 d . . . A 1
O11 O 0.500000 0.5059(11) 0.4983(7) 0.020(2) Uani 1 2 d S T P A 1
O7 O 0.4022(6) 0.9659(9) 0.2234(6) 0.0195(16) Uani 1 1 d . . . A 1
O1 O 0.3155(7) 0.4456(8) 0.5077(7) 0.029(2) Uani 1 1 d . . . A 1
O16 O 0.500000 1.1579(13) 0.7235(10) 0.029(3) Uani 1 2 d S T P A 1
O14 O 0.1715(9) 0.3756(9) 0.4028(10) 0.057(4) Uani 1 1 d . . . C 1
H14 H 0.193266 0.293867 0.424534 0.085 Uiso 1 1 calc R . . C 1
O9 O 0.500000 0.9840(12) 0.0676(8) 0.014(2) Uani 1 2 d S T P A 1
H9 H 0.543124 1.049771 0.048178 0.021 Uiso 0.5 1 calc GR . . A 1
O13 O 0.500000 0.5173(11) 0.8117(8) 0.016(2) Uani 1 2 d S T P A 1
H13 H 0.564155 0.513054 0.833147 0.023 Uiso 0.5 1 calc R . . A 1
O6 O 0.3247(6) 1.0475(8) 0.3801(5) 0.0150(16) Uani 1 1 d . . . A 1
B7 B 0.500000 0.5335(15) 0.7060(12) 0.010(3) Uani 1 2 d S TU P A 1
B3 B 0.2469(10) 1.0087(15) 0.4505(10) 0.014(2) Uani 1 1 d . . . . .
B8 B 0.500000 1.0512(17) 0.6627(13) 0.016(4) Uani 1 2 d S T P A 1
B6 B 0.3991(9) 0.5487(11) 0.5429(9) 0.014(2) Uani 1 1 d . . . A 1
B4 B 0.2888(9) 0.7492(12) 0.4360(10) 0.013(2) Uani 1 1 d . . . A 1
B2 B 0.3929(9) 0.9324(12) 0.3313(9) 0.013(2) Uani 1 1 d . . . A 1
B1 B 0.500000 0.9766(19) 0.1731(13) 0.017(3) Uani 1 2 d S T P A 1
B5 B 0.2359(12) 0.4862(15) 0.4434(13) 0.026(3) Uani 1 1 d . U . . .
K1 K 0.500000 1.2389(4) 0.9321(3) 0.0223(8) Uani 1 2 d S T P D 2
K2 K 0.2469(2) 0.8029(3) 0.6906(2) 0.0249(6) Uani 1 1 d . . . E 2
K3 K 0.500000 0.2293(4) 0.4328(3) 0.0284(9) Uani 1 2 d S T P F 3
K4 K 0.2129(2) 0.7413(3) 0.1785(2) 0.0303(6) Uani 1 1 d . . . G 2
K5 K 0.500000 0.6122(4) 0.3085(3) 0.0292(9) Uani 1 2 d S T P H 4
O1W O 0.500000 0.3240(5) 0.1889(5) -0.0180(10) Uani 1 2 d S TU P I 1


_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 O15 2.138(10) . ?
Co1 O15 2.138(10) 4_655 ?
Co1 O8 2.041(10) . ?
Co1 O2 2.053(7) . ?
Co1 O2 2.053(7) 4_655 ?
Co1 B8 2.539(15) . ?
O4 B3 1.340(15) . ?
O4 B4 1.475(14) . ?
O15 B8 1.291(14) . ?
O8 B2 1.499(12) . ?
O8 B2 1.499(12) 4_655 ?
O10 B3 1.392(15) . ?
O12 B7 1.359(10) . ?
O12 B6 1.487(13) . ?
O5 B4 1.446(14) . ?
O5 B2 1.445(14) . ?
O3 B4 1.473(13) . ?
O3 B5 1.354(16) . ?
O2 B6 1.504(13) . ?
O2 B4 1.503(13) . ?
O11 B6 1.426(13) 4_655 ?
O11 B6 1.426(13) . ?
O7 B2 1.434(14) . ?
O7 B1 1.375(11) . ?
O1 B6 1.467(13) . ?
O1 B5 1.340(16) . ?
O16 B8 1.25(2) . ?
O14 B5 1.387(15) . ?
O9 B1 1.37(2) . ?
O13 B7 1.377(18) . ?
O6 B3 1.371(15) . ?
O6 B2 1.486(13) . ?
K1 K2 4.542(4) 2_575 ?
K1 K2 4.542(4) 3_575 ?
K1 K4 4.209(4) 2_575 ?
K1 K4 4.209(4) 3_575 ?
K2 K4 4.185(4) 2_575 ?
K2 K4 4.984(4) 2_565 ?

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
O15 Co1 O15 61.0(6) . 4_655 ?
O15 Co1 B8 30.5(3) 4_655 . ?
O15 Co1 B8 30.5(3) . . ?
O8 Co1 O15 105.3(5) . 4_655 ?
O8 Co1 O15 105.3(5) . . ?
O8 Co1 O2 99.5(3) . . ?
O8 Co1 O2 99.5(3) . 4_655 ?
O8 Co1 B8 108.8(5) . . ?
O2 Co1 O15 93.5(3) . 4_655 ?
O2 Co1 O15 93.5(3) 4_655 . ?
O2 Co1 O15 148.2(4) . . ?
O2 Co1 O15 148.2(4) 4_655 4_655 ?
O2 Co1 O2 101.8(4) 4_655 . ?
O2 Co1 B8 121.5(3) 4_655 . ?
O2 Co1 B8 121.5(3) . . ?
B3 O4 B4 119.0(9) . . ?
B8 O15 Co1 92.2(8) . . ?
B2 O8 Co1 115.3(6) 4_655 . ?
B2 O8 Co1 115.3(6) . . ?
B2 O8 B2 123.7(11) 4_655 . ?
B7 O12 B6 119.1(9) . . ?
B2 O5 B4 120.1(8) . . ?
B5 O3 B4 123.0(9) . . ?
B6 O2 Co1 112.8(6) . . ?
B4 O2 Co1 114.8(6) . . ?
B4 O2 B6 124.8(8) . . ?
B6 O11 B6 121.6(11) . 4_655 ?
B1 O7 B2 123.1(9) . . ?
B5 O1 B6 122.1(9) . . ?
B3 O6 B2 119.8(8) . . ?
O12 B7 O12 124.8(13) . 4_655 ?
O12 B7 O13 117.6(7) 4_655 . ?
O12 B7 O13 117.6(7) . . ?
O4 B3 O10 117.7(10) . . ?
O4 B3 O6 125.0(11) . . ?
O6 B3 O10 117.3(10) . . ?
O15 B8 Co1 57.3(7) 4_655 . ?
O15 B8 Co1 57.3(7) . . ?
O15 B8 O15 114.5(14) . 4_655 ?
O16 B8 Co1 176.6(13) . . ?
O16 B8 O15 122.6(7) . 4_655 ?
O16 B8 O15 122.6(7) . . ?
O12 B6 O2 106.7(8) . . ?
O11 B6 O12 111.4(9) . . ?
O11 B6 O2 111.5(9) . . ?
O11 B6 O1 108.3(9) . . ?
O1 B6 O12 107.1(8) . . ?
O1 B6 O2 111.7(8) . . ?
O4 B4 O2 107.3(8) . . ?
O5 B4 O4 111.8(9) . . ?
O5 B4 O3 107.8(8) . . ?
O5 B4 O2 111.1(8) . . ?
O3 B4 O4 108.6(9) . . ?
O3 B4 O2 110.2(8) . . ?
O5 B2 O8 111.5(9) . . ?
O5 B2 O6 110.1(8) . . ?
O7 B2 O8 112.7(9) . . ?
O7 B2 O5 107.7(9) . . ?
O7 B2 O6 108.0(8) . . ?
O6 B2 O8 106.8(8) . . ?
O7 B1 O7 122.8(14) . 4_655 ?
O9 B1 O7 118.5(7) . . ?
O9 B1 O7 118.5(7) . 4_655 ?
O3 B5 O14 117.8(11) . . ?
O1 B5 O3 125.1(10) . . ?
O1 B5 O14 117.1(11) . . ?
K4 K1 K4 77.27(10) 2_575 3_575 ?

_olex2_submission_original_sample_id 11
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(6)
2 0.46(6)

####################################################################### 
# 
# 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_lwwwww
_database_code_depnum_ccdc_archive 'CCDC 2153871'
loop_
_audit_author_name
_audit_author_address
'YanLing Deng'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-01-10
_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        22
_chemical_formula_moiety         'C24 H32 Co2 N16 O8 S2, 2(B H3 O3)'
_chemical_formula_sum            'C24 H38 B2 Co2 N16 O14 S2'
_chemical_formula_weight         978.30
_chemical_absolute_configuration ?
_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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.1985(7)
_cell_length_b                   9.6099(6)
_cell_length_c                   11.5412(7)
_cell_angle_alpha                76.555(2)
_cell_angle_beta                 87.681(3)
_cell_angle_gamma                82.367(3)
_cell_volume                     983.40(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0115
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0622 before and 0.0575 after correction.
The Ratio of minimum to maximum transmission is 0.4167.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20328
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_min         2.508
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_standards_number         0
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                6307
_reflns_number_total             7949
_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 (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         0.421
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 2652 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         7949
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.582
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+0.4192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1116
_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
2. Restrained distances
 N6-H6
 0.88 with sigma of 0.02
 O13-H13A
 0.89 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N8(H8), N10(H10), N12(H12), N14(H14), N16(H16), C1(H1),
 C2(H2A), C3(H3), C4(H4A), C5(H5), C6(H6A), C7(H7), C8(H8A), C9(H9), C10(H10A),
 C11(H11), C12(H12A), C13(H13), C14(H14A), C15(H15), C16(H16A), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
3.b Idealised tetrahedral OH refined as rotating group:
 O9(H9A), O10(H10B), O11(H11A), O12(H12B), O14(H14B)
;
_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 0.2949(3) 0.6054(3) 0.6700(2) 0.02674(17) Uani 1 1 d . . . . .
Co2 Co 0.2955(3) 0.6060(3) 0.1697(2) 0.02709(17) Uani 1 1 d . . . . .
S1 S 0.3645(3) 0.7905(2) 0.8810(2) 0.0260(6) Uani 1 1 d . . . . .
S2 S 0.2246(3) 0.4209(3) 0.4586(2) 0.0256(6) Uani 1 1 d . . . . .
O1 O 0.2839(11) 0.9245(10) 0.8982(8) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.5220(11) 0.7988(11) 0.8800(9) 0.043(3) Uani 1 1 d . . . . .
O3 O 0.3277(12) 0.6719(10) 0.9790(8) 0.039(2) Uani 1 1 d . . . . .
O4 O 0.3196(10) 0.7652(9) 0.7675(8) 0.032(2) Uani 1 1 d . . . . .
O5 O 0.2668(11) 0.4444(10) 0.5731(7) 0.037(2) Uani 1 1 d . . . . .
O6 O 0.0679(10) 0.4080(9) 0.4605(8) 0.033(2) Uani 1 1 d . . . . .
O7 O 0.3133(12) 0.2842(9) 0.4399(8) 0.035(2) Uani 1 1 d . . . . .
O8 O 0.2592(9) 0.5407(8) 0.3600(8) 0.0270(19) Uani 1 1 d . . . . .
N1 N 0.3999(13) 0.4273(11) 0.7926(9) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.3837(14) 0.2850(10) 0.7975(11) 0.040(3) Uani 1 1 d . . . . .
H2 H 0.320648 0.257976 0.754361 0.048 Uiso 1 1 calc R . . . .
N3 N 0.0896(13) 0.5864(10) 0.7482(10) 0.030(2) Uani 1 1 d . . . . .
N4 N -0.0002(14) 0.6805(13) 0.7977(10) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.027725 0.761643 0.806343 0.057 Uiso 1 1 calc R . . . .
N5 N 0.1890(13) 0.7874(11) 0.5441(10) 0.031(2) Uani 1 1 d . . . . .
N6 N 0.2035(12) 0.9216(11) 0.5415(8) 0.033(3) Uani 1 1 d D . . . .
H6 H 0.268(6) 0.940(7) 0.587(5) 0.019(16) Uiso 1 1 d D . . . .
N7 N 0.5066(13) 0.6314(12) 0.5904(10) 0.034(3) Uani 1 1 d . . . . .
N8 N 0.5850(12) 0.5275(12) 0.5442(11) 0.048(3) Uani 1 1 d . . . . .
H8 H 0.558925 0.444505 0.538420 0.058 Uiso 1 1 calc R . . . .
N9 N 0.5100(13) 0.4929(13) 0.1898(11) 0.040(3) Uani 1 1 d . . . . .
N10 N 0.5551(15) 0.3728(13) 0.2763(11) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.504048 0.323904 0.334111 0.059 Uiso 1 1 calc R . . . .
N11 N 0.0833(13) 0.7178(11) 0.1528(9) 0.032(2) Uani 1 1 d . . . . .
N12 N -0.0387(17) 0.6876(17) 0.2184(13) 0.059(4) Uani 1 1 d . . . . .
H12 H -0.047423 0.614144 0.278977 0.071 Uiso 1 1 calc R . . . .
N13 N 0.2120(13) 0.4208(11) 0.1361(9) 0.031(2) Uani 1 1 d . . . . .
N14 N 0.1615(17) 0.3066(13) 0.1990(9) 0.096(6) Uani 1 1 d . . . . .
H14 H 0.133760 0.301497 0.273607 0.116 Uiso 1 1 calc R . . . .
N15 N 0.3828(12) 0.7870(11) 0.2068(10) 0.033(3) Uani 1 1 d . . . . .
N16 N 0.3739(14) 0.9232(12) 0.1291(11) 0.058(3) Uani 1 1 d . . . . .
H16 H 0.327058 0.959194 0.061623 0.069 Uiso 1 1 calc R . . . .
C1 C 0.4745(18) 0.1936(16) 0.8751(12) 0.041(3) Uani 1 1 d . . . . .
H1 H 0.485128 0.091229 0.891692 0.049 Uiso 1 1 calc R . . . .
C2 C 0.5514(16) 0.2794(14) 0.9273(13) 0.039(3) Uani 1 1 d . . . . .
H2A H 0.621906 0.246662 0.988787 0.046 Uiso 1 1 calc R . . . .
C3 C 0.5047(14) 0.4208(15) 0.8718(12) 0.037(3) Uani 1 1 d . . . . .
H3 H 0.541587 0.502276 0.887598 0.044 Uiso 1 1 calc R . . . .
C4 C 0.0051(17) 0.4799(15) 0.7570(13) 0.040(3) Uani 1 1 d . . . . .
H4A H 0.033377 0.393863 0.730207 0.048 Uiso 1 1 calc R . . . .
C5 C -0.1285(14) 0.5132(18) 0.8104(16) 0.064(5) Uani 1 1 d . . . . .
H5 H -0.205276 0.454299 0.828576 0.076 Uiso 1 1 calc R . . . .
C6 C -0.1284(18) 0.6460(16) 0.8317(14) 0.048(3) Uani 1 1 d . . . . .
H6A H -0.205768 0.701342 0.864369 0.058 Uiso 1 1 calc R . . . .
C7 C 0.0896(16) 0.7938(12) 0.4639(12) 0.036(3) Uani 1 1 d . . . . .
H7 H 0.056544 0.711858 0.445621 0.044 Uiso 1 1 calc R . . . .
C8 C 0.0386(19) 0.9364(16) 0.4089(15) 0.052(4) Uani 1 1 d . . . . .
H8A H -0.034713 0.970117 0.349723 0.063 Uiso 1 1 calc R . . . .
C9 C 0.1154(19) 1.0134(14) 0.4579(13) 0.046(4) Uani 1 1 d . . . . .
H9 H 0.110143 1.115599 0.438222 0.055 Uiso 1 1 calc R . . . .
C10 C 0.5820(17) 0.7347(15) 0.5889(15) 0.043(4) Uani 1 1 d . . . . .
H10A H 0.549808 0.816349 0.620800 0.052 Uiso 1 1 calc R . . . .
C11 C 0.714(2) 0.712(2) 0.5358(19) 0.082(6) Uani 1 1 d . . . . .
H11 H 0.787458 0.773925 0.521413 0.099 Uiso 1 1 calc R . . . .
C12 C 0.7195(19) 0.583(2) 0.5072(17) 0.079(7) Uani 1 1 d . . . . .
H12A H 0.799314 0.537645 0.468993 0.095 Uiso 1 1 calc R . . . .
C13 C 0.6207(14) 0.5284(19) 0.1161(15) 0.047(4) Uani 1 1 d . . . . .
H13 H 0.611872 0.604631 0.046592 0.056 Uiso 1 1 calc R . . . .
C14 C 0.7463(17) 0.444(2) 0.1513(18) 0.075(6) Uani 1 1 d . . . . .
H14A H 0.840791 0.450828 0.115760 0.089 Uiso 1 1 calc R . . . .
C15 C 0.709(2) 0.348(2) 0.2472(17) 0.088(8) Uani 1 1 d . . . . .
H15 H 0.776218 0.272048 0.291268 0.106 Uiso 1 1 calc R . . . .
C16 C 0.0372(19) 0.8329(15) 0.0691(14) 0.046(4) Uani 1 1 d . . . . .
H16A H 0.102966 0.873574 0.008995 0.055 Uiso 1 1 calc R . . . .
C17 C -0.0975(19) 0.8889(18) 0.0698(14) 0.059(4) Uani 1 1 d . . . . .
H17 H -0.145701 0.970198 0.015441 0.070 Uiso 1 1 calc R . . . .
C18 C -0.154(2) 0.805(2) 0.1661(18) 0.063(4) Uani 1 1 d . . . . .
H18 H -0.251063 0.818407 0.195561 0.075 Uiso 1 1 calc R . . . .
C19 C 0.1791(19) 0.4113(14) 0.0270(13) 0.041(4) Uani 1 1 d . . . . .
H19 H 0.190143 0.482033 -0.044443 0.049 Uiso 1 1 calc R . . . .
C20 C 0.1248(16) 0.2776(15) 0.0356(16) 0.053(4) Uani 1 1 d . . . . .
H20 H 0.078474 0.248084 -0.025141 0.063 Uiso 1 1 calc R . . . .
C21 C 0.153(2) 0.2003(19) 0.1493(15) 0.073(5) Uani 1 1 d . . . . .
H21 H 0.163436 0.099254 0.181993 0.087 Uiso 1 1 calc R . . . .
C22 C 0.4138(19) 0.8027(16) 0.3111(12) 0.044(4) Uani 1 1 d . . . . .
H22 H 0.405948 0.729828 0.381676 0.052 Uiso 1 1 calc R . . . .
C23 C 0.4576(18) 0.9294(18) 0.3114(13) 0.053(4) Uani 1 1 d . . . . .
H23 H 0.472710 0.966320 0.378908 0.064 Uiso 1 1 calc R . . . .
C24 C 0.475(3) 0.9910(19) 0.2018(19) 0.102(9) Uani 1 1 d . . . . .
H24 H 0.536635 1.063149 0.170649 0.123 Uiso 1 1 calc R . . . .
O9 O 0.4465(11) 0.0745(9) 0.6089(9) 0.034(2) Uani 1 1 d . . . . .
H9A H 0.406655 0.155556 0.571918 0.051 Uiso 1 1 calc GR . . . .
O10 O 0.6653(10) -0.0094(10) 0.7152(8) 0.034(2) Uani 1 1 d . . . . .
H10B H 0.638005 0.007155 0.781559 0.050 Uiso 1 1 calc GR . . . .
O11 O 0.6516(11) 0.2012(10) 0.5599(10) 0.045(3) Uani 1 1 d . . . . .
H11A H 0.737738 0.198263 0.582657 0.067 Uiso 1 1 calc GR . . . .
B1 B 0.5874(16) 0.0827(15) 0.6298(14) 0.030(3) Uani 1 1 d . . . . .
O12 O 0.9465(11) 0.0086(10) 0.7791(9) 0.040(2) Uani 1 1 d . . . . .
H12B H 0.858538 0.014507 0.759582 0.060 Uiso 1 1 calc GR . . . .
O13 O 0.9256(10) 0.2203(9) 0.6219(8) 0.033(2) Uani 1 1 d D . . . .
H13A H 0.974(5) 0.286(4) 0.582(4) -0.001(11) Uiso 1 1 d D . . . .
O14 O 1.1458(10) 0.1425(10) 0.7301(9) 0.033(2) Uani 1 1 d . . . . .
H14B H 1.182844 0.080367 0.788546 0.050 Uiso 1 1 calc GR . . . .
B2 B 1.0070(17) 0.1160(16) 0.7118(13) 0.032(3) 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 O4 2.144(9) . ?
Co1 O5 2.155(10) . ?
Co1 N1 2.100(11) . ?
Co1 N3 2.072(11) . ?
Co1 N5 2.144(11) . ?
Co1 N7 2.139(12) . ?
Co2 O3 2.165(9) 1_554 ?
Co2 O8 2.164(9) . ?
Co2 N9 2.115(13) . ?
Co2 N11 2.093(11) . ?
Co2 N13 2.148(11) . ?
Co2 N15 2.145(11) . ?
S1 O1 1.450(10) . ?
S1 O2 1.462(11) . ?
S1 O3 1.471(10) . ?
S1 O4 1.471(10) . ?
S2 O5 1.467(9) . ?
S2 O6 1.462(9) . ?
S2 O7 1.507(10) . ?
S2 O8 1.477(8) . ?
N1 N2 1.384(14) . ?
N1 C3 1.341(16) . ?
N2 C1 1.331(18) . ?
N3 N4 1.353(15) . ?
N3 C4 1.348(16) . ?
N4 C6 1.29(2) . ?
N5 N6 1.307(14) . ?
N5 C7 1.314(17) . ?
N6 C9 1.358(17) . ?
N7 N8 1.352(16) . ?
N7 C10 1.281(17) . ?
N8 C12 1.42(2) . ?
N9 N10 1.368(16) . ?
N9 C13 1.329(18) . ?
N10 C15 1.45(2) . ?
N11 N12 1.353(18) . ?
N11 C16 1.322(16) . ?
N12 C18 1.47(2) . ?
N13 N14 1.298(14) . ?
N13 C19 1.334(17) . ?
N14 C21 1.29(2) . ?
N15 N16 1.398(14) . ?
N15 C22 1.294(18) . ?
N16 C24 1.57(2) . ?
C1 C2 1.401(19) . ?
C2 C3 1.380(17) . ?
C4 C5 1.39(2) . ?
C5 C6 1.35(2) . ?
C7 C8 1.396(17) . ?
C8 C9 1.32(2) . ?
C10 C11 1.35(3) . ?
C11 C12 1.34(3) . ?
C13 C14 1.34(2) . ?
C14 C15 1.33(3) . ?
C16 C17 1.28(2) . ?
C17 C18 1.34(2) . ?
C19 C20 1.420(18) . ?
C20 C21 1.37(3) . ?
C22 C23 1.33(2) . ?
C23 C24 1.28(3) . ?
O9 B1 1.343(17) . ?
O10 B1 1.323(17) . ?
O11 B1 1.417(16) . ?
O12 B2 1.312(17) . ?
O13 B2 1.422(16) . ?
O14 B2 1.369(18) . ?

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
O4 Co1 O5 179.1(5) . . ?
O4 Co1 N5 82.9(4) . . ?
N1 Co1 O4 97.1(4) . . ?
N1 Co1 O5 83.0(4) . . ?
N1 Co1 N5 179.6(6) . . ?
N1 Co1 N7 86.6(4) . . ?
N3 Co1 O4 88.5(4) . . ?
N3 Co1 O5 90.6(4) . . ?
N3 Co1 N1 94.2(4) . . ?
N3 Co1 N5 86.2(4) . . ?
N3 Co1 N7 178.2(6) . . ?
N5 Co1 O5 97.0(4) . . ?
N7 Co1 O4 89.8(4) . . ?
N7 Co1 O5 91.1(4) . . ?
N7 Co1 N5 93.0(4) . . ?
O8 Co2 O3 179.0(5) . 1_554 ?
N9 Co2 O3 90.9(4) . 1_554 ?
N9 Co2 O8 90.0(4) . . ?
N9 Co2 N13 90.8(5) . . ?
N9 Co2 N15 88.0(4) . . ?
N11 Co2 O3 90.0(4) . 1_554 ?
N11 Co2 O8 89.1(4) . . ?
N11 Co2 N9 179.1(6) . . ?
N11 Co2 N13 89.5(4) . . ?
N11 Co2 N15 91.7(4) . . ?
N13 Co2 O3 86.5(4) . 1_554 ?
N13 Co2 O8 93.1(4) . . ?
N15 Co2 O3 94.4(4) . 1_554 ?
N15 Co2 O8 85.9(4) . . ?
N15 Co2 N13 178.5(6) . . ?
O1 S1 O2 109.9(6) . . ?
O1 S1 O3 108.9(6) . . ?
O1 S1 O4 108.6(6) . . ?
O2 S1 O3 109.8(6) . . ?
O2 S1 O4 110.5(6) . . ?
O4 S1 O3 109.1(5) . . ?
O5 S2 O7 108.0(6) . . ?
O5 S2 O8 110.5(5) . . ?
O6 S2 O5 109.7(6) . . ?
O6 S2 O7 110.4(6) . . ?
O6 S2 O8 110.2(5) . . ?
O8 S2 O7 108.0(5) . . ?
S1 O3 Co2 144.5(6) . 1_556 ?
S1 O4 Co1 145.4(6) . . ?
S2 O5 Co1 144.7(6) . . ?
S2 O8 Co2 144.7(6) . . ?
N2 N1 Co1 124.8(9) . . ?
C3 N1 Co1 130.0(9) . . ?
C3 N1 N2 104.9(11) . . ?
C1 N2 N1 112.1(12) . . ?
N4 N3 Co1 129.8(8) . . ?
C4 N3 Co1 129.2(10) . . ?
C4 N3 N4 100.8(12) . . ?
C6 N4 N3 116.9(12) . . ?
N6 N5 Co1 124.3(8) . . ?
N6 N5 C7 105.3(10) . . ?
C7 N5 Co1 130.1(9) . . ?
N5 N6 C9 111.0(11) . . ?
N8 N7 Co1 121.8(9) . . ?
C10 N7 Co1 127.1(11) . . ?
C10 N7 N8 110.7(12) . . ?
N7 N8 C12 104.0(13) . . ?
N10 N9 Co2 126.3(9) . . ?
C13 N9 Co2 123.7(11) . . ?
C13 N9 N10 110.0(13) . . ?
N9 N10 C15 101.3(12) . . ?
N12 N11 Co2 129.4(9) . . ?
C16 N11 Co2 126.5(11) . . ?
C16 N11 N12 104.1(14) . . ?
N11 N12 C18 104.8(14) . . ?
N14 N13 Co2 136.8(8) . . ?
N14 N13 C19 100.1(11) . . ?
C19 N13 Co2 122.5(9) . . ?
C21 N14 N13 118.3(11) . . ?
N16 N15 Co2 124.2(9) . . ?
C22 N15 Co2 126.0(9) . . ?
C22 N15 N16 107.3(11) . . ?
N15 N16 C24 96.8(11) . . ?
N2 C1 C2 105.9(12) . . ?
C3 C2 C1 106.6(13) . . ?
N1 C3 C2 110.5(12) . . ?
N3 C4 C5 110.7(14) . . ?
C6 C5 C4 106.7(12) . . ?
N4 C6 C5 104.7(13) . . ?
N5 C7 C8 111.3(12) . . ?
C9 C8 C7 104.1(13) . . ?
C8 C9 N6 108.2(12) . . ?
N7 C10 C11 110.6(15) . . ?
C12 C11 C10 106.7(15) . . ?
C11 C12 N8 107.8(16) . . ?
N9 C13 C14 111.9(17) . . ?
C15 C14 C13 104.7(15) . . ?
C14 C15 N10 111.9(13) . . ?
C17 C16 N11 119.3(16) . . ?
C16 C17 C18 103.1(15) . . ?
C17 C18 N12 108.6(16) . . ?
N13 C19 C20 108.4(12) . . ?
C21 C20 C19 105.7(13) . . ?
N14 C21 C20 98.6(13) . . ?
N15 C22 C23 114.5(13) . . ?
C24 C23 C22 105.7(14) . . ?
C23 C24 N16 106.1(13) . . ?
O9 B1 O11 117.4(12) . . ?
O10 B1 O9 123.4(11) . . ?
O10 B1 O11 119.1(12) . . ?
O12 B2 O13 121.2(13) . . ?
O12 B2 O14 122.8(12) . . ?
O14 B2 O13 115.8(12) . . ?

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
N16 H16 O1 0.88 2.05 2.819(15) 145.0 1_554 yes
O9 H9A O7 0.84 1.88 2.660(13) 153.9 . yes
O11 H11A O13 0.84 1.86 2.689(14) 171.6 . yes
O12 H12B O10 0.84 1.93 2.757(13) 169.4 . yes
O13 H13A O6 0.86(3) 1.87(3) 2.703(12) 164(5) 1_655 yes
O14 H14B O1 0.84 1.88 2.715(14) 169.4 1_645 yes

_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_d4
_database_code_depnum_ccdc_archive 'CCDC 2235403'
loop_
_audit_author_name
_audit_author_address
'YanLing Deng'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_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         '0.04(C112 H98 B4 K4 N16 Ni8 O48)'
_chemical_formula_sum            'C4.48 H3.92 B0.16 K0.16 N0.64 Ni0.32 O1.92'
_chemical_formula_weight         124.22
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.6192(2)
_cell_length_b                   33.4680(7)
_cell_length_c                   10.6609(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.1050(10)
_cell_angle_gamma                90
_cell_volume                     3107.89(13)
_cell_formula_units_Z            25
_cell_measurement_reflns_used    9614
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0109
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0856 before and 0.0775 after correction.
The Ratio of minimum to maximum transmission is 0.3949.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            62596
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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_standards_number         0
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                11674
_reflns_number_total             12666
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 4976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         12666
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.113
_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)+(0.0520P)²+1.2841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H34), C2(H2), C7(H7), C6(H6), C31(H31), C3(H3), C30(H30), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C14(H14), C50(H50), C15(H15), C19(H19), C44(H44), C46(H46),
 C52(H52), C21(H21), C13(H13), C10(H10), C37(H37), C51(H51), C42(H42), C9(H9),
 C11(H11), C45(H45), C38(H38), C48(H48), C53(H53), C54(H54), C39(H39), C28(H28),
  C22(H22), C55(H55), C43(H43), C26(H26), C24(H24), C27(H27), C56(H56),
 C49(H49), C23(H23), C41(H41), C18(H18), C17(H17), C20(H20), C47(H47), C12(H12),
  C40(H40)
;
_atom_sites_solution_hydrogens   geom
_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 -0.16622(9) 0.34299(2) 0.50373(8) 0.02521(18) Uani 1 1 d . . . . .
Ni3 Ni 0.50585(10) 0.59481(3) 1.00354(9) 0.02495(17) Uani 1 1 d . . . . .
Ni4 Ni 0.80377(10) 0.69803(2) 0.82164(9) 0.02638(19) Uani 1 1 d . . . . .
Ni2 Ni 0.10322(10) 0.44363(3) 0.28303(10) 0.0309(2) Uani 1 1 d . . . . .
K2 K -0.01305(19) 0.58271(5) 0.5439(2) 0.0419(4) Uani 1 1 d . . . . .
K1 K 0.27370(17) 0.32705(4) 1.00081(17) 0.0321(3) Uani 1 1 d . . . . .
O6 O 0.2011(6) 0.38909(15) 0.8231(5) 0.0405(12) Uani 1 1 d . . . . .
O17 O 0.6976(5) 0.59739(15) 1.1836(5) 0.0328(10) Uani 1 1 d . . . . .
O15 O 0.6388(5) 0.60271(13) 0.8889(5) 0.0259(9) Uani 1 1 d . . . . .
O14 O 0.3329(5) 0.59833(16) 0.8107(5) 0.0313(10) Uani 1 1 d . . . . .
O7 O -0.1000(5) 0.40950(14) 0.2513(5) 0.0282(10) Uani 1 1 d . . . . .
O5 O 0.0307(5) 0.34647(15) 0.6771(4) 0.0284(9) Uani 1 1 d . . . . .
O9 O 0.0308(6) 0.33931(18) 0.0697(5) 0.0399(12) Uani 1 1 d . . . . .
O1 O -0.4183(5) 0.33982(19) 0.0886(5) 0.0426(12) Uani 1 1 d . . . . .
O10 O 0.1381(6) 0.39413(16) 0.1918(5) 0.0369(11) Uani 1 1 d . . . . .
O2 O -0.3483(5) 0.34512(17) 0.3151(5) 0.0335(10) Uani 1 1 d . . . . .
O12 O 0.0400(7) 0.50215(14) 0.5886(6) 0.0402(12) Uani 1 1 d . . . . .
O13 O 0.2789(6) 0.59504(19) 0.5862(5) 0.0427(13) Uani 1 1 d . . . . .
O16 O 0.5673(5) 0.65607(13) 0.9962(5) 0.0254(9) Uani 1 1 d . . . . .
O4 O -0.1074(5) 0.40339(13) 0.4856(5) 0.0259(9) Uani 1 1 d . . . . .
O8 O 0.1238(5) 0.41003(14) 0.4636(5) 0.0269(10) Uani 1 1 d . . . . .
O23 O 0.7471(5) 0.74016(14) 0.9285(5) 0.0308(10) Uani 1 1 d . . . . .
O21 O 0.7475(6) 0.59412(16) 0.6082(6) 0.0384(12) Uani 1 1 d . . . . .
O20 O 0.8070(5) 0.66286(14) 0.9908(5) 0.0274(10) Uani 1 1 d . . . . .
O24 O 0.7304(6) 0.75415(14) 1.1262(5) 0.0352(11) Uani 1 1 d . . . . .
O11 O 0.0478(6) 0.48586(15) 0.3880(6) 0.0375(12) Uani 1 1 d . . . . .
O19 O 0.5929(5) 0.66403(13) 0.7705(4) 0.0244(9) Uani 1 1 d . . . . .
O22 O 0.8435(5) 0.65010(14) 0.7270(5) 0.0321(10) Uani 1 1 d . . . . .
O3 O -0.0461(5) 0.34903(14) 0.3745(4) 0.0262(9) Uani 1 1 d . . . . .
O18 O 0.8543(8) 0.63896(19) 1.3430(6) 0.065(2) Uani 1 1 d . . . . .
N2 N -0.2965(6) 0.35299(16) 0.6108(6) 0.0298(12) Uani 1 1 d . . . . .
N6 N 0.3689(7) 0.60307(17) 1.1033(6) 0.0320(13) Uani 1 1 d . . . . .
N5 N 0.4953(7) 0.53398(17) 0.9996(6) 0.0306(12) Uani 1 1 d . . . . .
N4 N 0.3281(7) 0.46421(18) 0.3484(7) 0.0345(13) Uani 1 1 d . . . . .
N8 N 1.0320(7) 0.71610(18) 0.9028(7) 0.0341(13) Uani 1 1 d . . . . .
N1 N -0.1788(6) 0.28216(17) 0.5091(6) 0.0298(12) Uani 1 1 d . . . . .
N7 N 0.7445(7) 0.73419(17) 0.6506(6) 0.0306(12) Uani 1 1 d . . . . .
N3 N 0.0211(7) 0.4769(2) 0.1018(8) 0.0481(19) Uani 1 1 d . . . . .
C16 C -0.4750(9) 0.3696(2) 0.7506(9) 0.0424(19) Uani 1 1 d . . . . .
H16 H -0.536759 0.375155 0.798302 0.051 Uiso 1 1 calc R . . . .
C14 C -0.2558(8) 0.3401(2) 0.7397(7) 0.0326(14) Uani 1 1 d . . . . .
H14 H -0.163515 0.325194 0.783356 0.039 Uiso 1 1 calc R . . . .
C50 C 0.7364(9) 0.8003(2) 0.5652(8) 0.0383(17) Uani 1 1 d . . . . .
H50 H 0.752668 0.828061 0.584184 0.046 Uiso 1 1 calc R . . . .
C5 C 0.0882(8) 0.3814(2) 0.7142(7) 0.0287(14) Uani 1 1 d . . . . .
C15 C -0.3425(9) 0.3474(3) 0.8124(7) 0.0406(17) Uani 1 1 d . . . . .
H15 H -0.311188 0.337336 0.903654 0.049 Uiso 1 1 calc R . . . .
C34 C 0.6787(8) 0.6674(2) 1.1310(7) 0.0296(14) Uani 1 1 d . . . . .
H34 H 0.632866 0.686651 1.174598 0.035 Uiso 1 1 calc R . . . .
C19 C 0.4189(8) 0.4451(3) 0.3023(8) 0.0385(17) Uani 1 1 d . . . . .
H19 H 0.377982 0.423551 0.239275 0.046 Uiso 1 1 calc R . . . .
C1 C -0.3217(7) 0.3425(2) 0.2090(7) 0.0320(13) Uani 1 1 d . . . . .
C2 C -0.1520(7) 0.3415(2) 0.2315(6) 0.0316(14) Uani 1 1 d . . . . .
H2 H -0.127395 0.315693 0.198266 0.038 Uiso 1 1 calc R . . . .
C44 C 0.1908(11) 0.6174(3) 1.2448(10) 0.048(2) Uani 1 1 d . . . . .
H44 H 0.129462 0.622592 1.293133 0.057 Uiso 1 1 calc R . . . .
C46 C 0.4126(9) 0.5904(3) 1.2341(8) 0.0402(17) Uani 1 1 d . . . . .
H46 H 0.506839 0.576330 1.277950 0.048 Uiso 1 1 calc R . . . .
C52 C 1.1143(9) 0.7091(3) 0.8283(8) 0.0427(19) Uani 1 1 d . . . . .
H52 H 1.065800 0.695768 0.741793 0.051 Uiso 1 1 calc R . . . .
C7 C 0.1238(8) 0.43636(19) 0.5693(7) 0.0274(14) Uani 1 1 d . . . . .
H7 H 0.228265 0.437684 0.647985 0.033 Uiso 1 1 calc R . . . .
C21 C 0.6307(9) 0.4873(3) 0.4351(10) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.735859 0.494407 0.467790 0.057 Uiso 1 1 calc R . . . .
C13 C -0.3145(9) 0.2634(2) 0.4549(9) 0.0392(17) Uani 1 1 d . . . . .
H13 H -0.404907 0.279272 0.421869 0.047 Uiso 1 1 calc R . . . .
C10 C -0.0572(9) 0.2183(2) 0.5499(8) 0.0375(16) Uani 1 1 d . . . . .
H10 H 0.035355 0.203317 0.584680 0.045 Uiso 1 1 calc R . . . .
C37 C 0.3610(10) 0.5148(2) 0.9403(8) 0.0414(18) Uani 1 1 d . . . . .
H37 H 0.269247 0.530185 0.902604 0.050 Uiso 1 1 calc R . . . .
C51 C 0.7638(9) 0.7737(2) 0.6703(8) 0.0367(16) Uani 1 1 d . . . . .
H51 H 0.798388 0.783768 0.761942 0.044 Uiso 1 1 calc R . . . .
C42 C 0.2389(9) 0.6229(2) 1.0448(9) 0.0394(17) Uani 1 1 d . . . . .
H42 H 0.208049 0.632436 0.952910 0.047 Uiso 1 1 calc R . . . .
C9 C -0.0535(8) 0.2596(2) 0.5571(8) 0.0339(15) Uani 1 1 d . . . . .
H9 H 0.043665 0.272471 0.598533 0.041 Uiso 1 1 calc R . . . .
C11 C -0.1960(10) 0.1995(2) 0.4919(9) 0.0455(19) Uani 1 1 d . . . . .
H11 H -0.201920 0.171238 0.483874 0.055 Uiso 1 1 calc R . . . .
C8 C 0.0671(8) 0.4787(2) 0.5113(8) 0.0339(16) Uani 1 1 d . . . . .
C33 C 0.7503(9) 0.6314(2) 1.2287(7) 0.0388(17) Uani 1 1 d . . . . .
C45 C 0.3257(10) 0.5970(3) 1.3074(8) 0.0454(18) Uani 1 1 d . . . . .
H45 H 0.359236 0.587449 1.399606 0.054 Uiso 1 1 calc R . . . .
C6 C 0.0110(8) 0.4166(2) 0.6146(7) 0.0290(14) Uani 1 1 d . . . . .
H6 H -0.030640 0.436551 0.659750 0.035 Uiso 1 1 calc R . . . .
C36 C 0.7549(7) 0.7312(2) 1.0465(7) 0.0286(14) Uani 1 1 d . . . . .
C38 C 0.3500(11) 0.4738(2) 0.9317(8) 0.046(2) Uani 1 1 d . . . . .
H38 H 0.252928 0.461173 0.885486 0.055 Uiso 1 1 calc R . . . .
C48 C 0.6627(11) 0.7461(3) 0.4095(9) 0.049(2) Uani 1 1 d . . . . .
H48 H 0.625509 0.735692 0.318067 0.059 Uiso 1 1 calc R . . . .
C53 C 1.2649(10) 0.7205(3) 0.8733(10) 0.056(2) Uani 1 1 d . . . . .
H53 H 1.318764 0.715700 0.817902 0.068 Uiso 1 1 calc R . . . .
C54 C 1.3368(9) 0.7391(3) 1.0006(11) 0.056(2) Uani 1 1 d . . . . .
H54 H 1.441120 0.747224 1.034445 0.067 Uiso 1 1 calc R . . . .
C39 C 0.4824(13) 0.4514(2) 0.9913(10) 0.052(2) Uani 1 1 d . . . . .
H39 H 0.478112 0.423012 0.988832 0.062 Uiso 1 1 calc R . . . .
C28 C 0.0108(11) 0.5162(3) 0.1062(12) 0.070(3) Uani 1 1 d . . . . .
H28 H 0.047900 0.528825 0.194250 0.084 Uiso 1 1 calc R . . . .
C22 C 0.5355(11) 0.5078(3) 0.4771(10) 0.055(2) Uani 1 1 d . . . . .
H22 H 0.572081 0.530445 0.535702 0.066 Uiso 1 1 calc R . . . .
C55 C 1.2557(10) 0.7457(3) 1.0766(12) 0.061(3) Uani 1 1 d . . . . .
H55 H 1.303630 0.758182 1.164772 0.073 Uiso 1 1 calc R . . . .
C43 C 0.1449(11) 0.6305(3) 1.1109(11) 0.054(2) Uani 1 1 d . . . . .
H43 H 0.050749 0.644433 1.064690 0.064 Uiso 1 1 calc R . . . .
C26 C -0.1037(17) 0.5239(6) -0.1351(16) 0.112(7) Uani 1 1 d . . . . .
H26 H -0.140877 0.540250 -0.215527 0.134 Uiso 1 1 calc R . . . .
C25 C -0.104(3) 0.4825(6) -0.1458(14) 0.159(10) Uani 1 1 d . . . . .
H25A H -0.052285 0.475556 -0.205931 0.191 Uiso 1 1 calc R . . . .
H25B H -0.211794 0.473646 -0.194158 0.191 Uiso 1 1 calc R . . . .
C24 C -0.034(2) 0.4602(5) -0.0233(12) 0.110(6) Uani 1 1 d . . . . .
H24 H -0.026365 0.432025 -0.029980 0.132 Uiso 1 1 calc R . . . .
C27 C -0.0509(12) 0.5398(4) -0.0105(16) 0.084(4) Uani 1 1 d . . . . .
H27 H -0.055363 0.567960 -0.000912 0.101 Uiso 1 1 calc R . . . .
C31 C 0.5841(8) 0.6320(2) 0.6782(7) 0.0260(13) Uani 1 1 d . . . . .
H31 H 0.501231 0.637359 0.583777 0.031 Uiso 1 1 calc R . . . .
C32 C 0.7386(8) 0.6244(2) 0.6701(7) 0.0295(14) Uani 1 1 d . . . . .
C3 C -0.1167(7) 0.3767(2) 0.1601(7) 0.0299(14) Uani 1 1 d . . . . .
H3 H -0.205524 0.381689 0.068713 0.036 Uiso 1 1 calc R . . . .
C4 C 0.0293(8) 0.3690(2) 0.1383(7) 0.0317(15) Uani 1 1 d . . . . .
C30 C 0.5419(8) 0.5966(2) 0.7438(7) 0.0293(14) Uani 1 1 d . . . . .
H30 H 0.570559 0.571140 0.711666 0.035 Uiso 1 1 calc R . . . .
C29 C 0.3698(7) 0.5964(2) 0.7098(7) 0.0283(13) Uani 1 1 d . . . . .
C35 C 0.8008(8) 0.6880(2) 1.0989(7) 0.0294(14) Uani 1 1 d . . . . .
H35 H 0.901827 0.687752 1.182078 0.035 Uiso 1 1 calc R . . . .
C56 C 1.1022(9) 0.7341(3) 1.0251(10) 0.047(2) Uani 1 1 d . . . . .
H56 H 1.046319 0.739178 1.078550 0.056 Uiso 1 1 calc R . . . .
C49 C 0.6852(10) 0.7865(3) 0.4321(9) 0.046(2) Uani 1 1 d . . . . .
H49 H 0.665627 0.804357 0.357376 0.055 Uiso 1 1 calc R . . . .
C23 C 0.3837(10) 0.4951(3) 0.4330(10) 0.0462(19) Uani 1 1 d . . . . .
H23 H 0.318409 0.509046 0.464431 0.055 Uiso 1 1 calc R . . . .
C41 C 0.6231(9) 0.5120(2) 1.0577(9) 0.0411(18) Uani 1 1 d . . . . .
H41 H 0.718950 0.525215 1.102900 0.049 Uiso 1 1 calc R . . . .
C18 C -0.4262(9) 0.3742(2) 0.5522(8) 0.0372(16) Uani 1 1 d . . . . .
H18 H -0.457960 0.383322 0.459754 0.045 Uiso 1 1 calc R . . . .
C17 C -0.5150(10) 0.3832(3) 0.6203(10) 0.048(2) Uani 1 1 d . . . . .
H17 H -0.604759 0.399027 0.576072 0.058 Uiso 1 1 calc R . . . .
C20 C 0.5706(9) 0.4557(2) 0.3435(9) 0.0419(18) Uani 1 1 d . . . . .
H20 H 0.633152 0.441552 0.309447 0.050 Uiso 1 1 calc R . . . .
C47 C 0.6948(9) 0.7207(2) 0.5206(8) 0.0392(17) Uani 1 1 d . . . . .
H47 H 0.680998 0.692772 0.504192 0.047 Uiso 1 1 calc R . . . .
C12 C -0.3306(10) 0.2230(3) 0.4442(10) 0.049(2) Uani 1 1 d . . . . .
H12 H -0.429353 0.210932 0.405810 0.059 Uiso 1 1 calc R . . . .
C40 C 0.6209(11) 0.4709(3) 1.0546(10) 0.050(2) Uani 1 1 d . . . . .
H40 H 0.713964 0.456235 1.095566 0.060 Uiso 1 1 calc R . . . .
B1 B -0.0327(9) 0.3927(2) 0.3926(8) 0.0265(14) Uani 1 1 d . . . . .
B2 B 0.6498(9) 0.6462(2) 0.9111(8) 0.0247(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O5 2.012(4) . ?
Ni1 O2 2.032(4) . ?
Ni1 O4 2.130(4) . ?
Ni1 O3 2.150(4) . ?
Ni1 N2 2.049(6) . ?
Ni1 N1 2.042(6) . ?
Ni3 O17 2.022(5) . ?
Ni3 O15 2.128(4) . ?
Ni3 O14 2.026(5) . ?
Ni3 O16 2.145(4) . ?
Ni3 N6 2.032(6) . ?
Ni3 N5 2.038(6) . ?
Ni4 O23 2.027(5) . ?
Ni4 O20 2.143(5) . ?
Ni4 O19 2.184(4) . ?
Ni4 O22 2.016(5) . ?
Ni4 N8 2.079(6) . ?
Ni4 N7 2.057(6) . ?
Ni2 O7 2.164(5) . ?
Ni2 O10 2.020(5) . ?
Ni2 O8 2.165(5) . ?
Ni2 O11 2.010(5) . ?
Ni2 N4 2.088(6) . ?
Ni2 N3 2.074(6) . ?
K2 O14 3.377(5) . ?
K2 O12 2.748(5) . ?
K2 O13 2.681(5) . ?
K2 O21 2.695(5) 1_455 ?
K2 O18 2.728(6) 1_454 ?
K2 C32 3.491(7) 1_455 ?
K2 C29 3.372(7) . ?
K1 O6 2.695(5) . ?
K1 O5 3.309(4) . ?
K1 O9 2.761(5) 1_556 ?
K1 O1 2.736(5) 1_656 ?
K1 O23 3.032(5) 2_647 ?
K1 O24 2.782(5) 2_647 ?
K1 C5 3.348(7) . ?
K1 C36 3.242(7) 2_647 ?
O6 C5 1.234(8) . ?
O17 C33 1.257(9) . ?
O15 C30 1.442(8) . ?
O15 B2 1.471(9) . ?
O14 C29 1.269(8) . ?
O7 C3 1.429(8) . ?
O7 B1 1.475(9) . ?
O5 C5 1.283(8) . ?
O9 C4 1.239(9) . ?
O1 C1 1.227(8) . ?
O10 C4 1.273(9) . ?
O2 C1 1.265(8) . ?
O12 C8 1.244(9) . ?
O13 C29 1.235(8) . ?
O16 C34 1.432(8) . ?
O16 B2 1.474(9) . ?
O4 C6 1.433(8) . ?
O4 B1 1.494(9) . ?
O8 C7 1.430(8) . ?
O8 B1 1.486(9) . ?
O23 C36 1.265(8) . ?
O21 C32 1.231(8) . ?
O20 C35 1.448(8) . ?
O20 B2 1.493(9) . ?
O24 C36 1.240(8) . ?
O11 C8 1.270(9) . ?
O19 C31 1.432(7) . ?
O19 B2 1.485(9) . ?
O22 C32 1.268(9) . ?
O3 C2 1.451(7) . ?
O3 B1 1.474(9) . ?
O18 C33 1.231(9) . ?
N2 C14 1.331(9) . ?
N2 C18 1.338(9) . ?
N6 C46 1.343(9) . ?
N6 C42 1.316(10) . ?
N5 C37 1.337(10) . ?
N5 C41 1.338(10) . ?
N4 C19 1.333(10) . ?
N4 C23 1.327(11) . ?
N8 C52 1.358(10) . ?
N8 C56 1.331(10) . ?
N1 C13 1.338(9) . ?
N1 C9 1.327(9) . ?
N7 C51 1.340(10) . ?
N7 C47 1.338(9) . ?
N3 C28 1.322(13) . ?
N3 C24 1.332(16) . ?
C16 C15 1.377(12) . ?
C16 C17 1.354(12) . ?
C14 C15 1.380(10) . ?
C50 C51 1.365(11) . ?
C50 C49 1.370(12) . ?
C5 C6 1.548(9) . ?
C34 C33 1.548(10) . ?
C34 C35 1.521(10) . ?
C19 C20 1.380(10) . ?
C1 C2 1.546(9) . ?
C2 C3 1.517(10) . ?
C44 C45 1.365(13) . ?
C44 C43 1.374(13) . ?
C46 C45 1.383(11) . ?
C52 C53 1.373(11) . ?
C7 C8 1.549(9) . ?
C7 C6 1.514(9) . ?
C21 C22 1.364(13) . ?
C21 C20 1.387(12) . ?
C13 C12 1.361(11) . ?
C10 C9 1.384(10) . ?
C10 C11 1.364(11) . ?
C37 C38 1.378(11) . ?
C42 C43 1.386(11) . ?
C11 C12 1.412(12) . ?
C36 C35 1.545(9) . ?
C38 C39 1.379(14) . ?
C48 C49 1.373(12) . ?
C48 C47 1.383(11) . ?
C53 C54 1.384(14) . ?
C54 C55 1.360(14) . ?
C39 C40 1.377(14) . ?
C28 C27 1.377(14) . ?
C22 C23 1.397(12) . ?
C55 C56 1.395(11) . ?
C26 C25 1.39(3) . ?
C26 C27 1.32(2) . ?
C25 C24 1.403(15) . ?
C31 C32 1.546(9) . ?
C31 C30 1.517(10) . ?
C3 C4 1.539(9) . ?
C30 C29 1.537(9) . ?
C41 C40 1.373(11) . ?
C18 C17 1.369(11) . ?

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
O5 Ni1 O2 170.97(19) . . ?
O5 Ni1 O4 81.11(19) . . ?
O5 Ni1 O3 91.76(17) . . ?
O5 Ni1 N2 92.2(2) . . ?
O5 Ni1 N1 94.3(2) . . ?
O2 Ni1 O4 91.6(2) . . ?
O2 Ni1 O3 80.48(17) . . ?
O2 Ni1 N2 94.1(2) . . ?
O2 Ni1 N1 91.5(2) . . ?
O4 Ni1 O3 67.49(17) . . ?
N2 Ni1 O4 98.30(19) . . ?
N2 Ni1 O3 164.4(2) . . ?
N1 Ni1 O4 166.0(2) . . ?
N1 Ni1 O3 99.6(2) . . ?
N1 Ni1 N2 95.1(2) . . ?
O17 Ni3 O15 90.66(18) . . ?
O17 Ni3 O14 170.44(19) . . ?
O17 Ni3 O16 80.76(19) . . ?
O17 Ni3 N6 91.7(2) . . ?
O17 Ni3 N5 94.6(2) . . ?
O15 Ni3 O16 67.55(17) . . ?
O14 Ni3 O15 81.07(18) . . ?
O14 Ni3 O16 91.59(19) . . ?
O14 Ni3 N6 95.0(2) . . ?
O14 Ni3 N5 91.4(2) . . ?
N6 Ni3 O15 164.7(2) . . ?
N6 Ni3 O16 98.0(2) . . ?
N6 Ni3 N5 96.3(2) . . ?
N5 Ni3 O15 98.6(2) . . ?
N5 Ni3 O16 165.1(2) . . ?
O23 Ni4 O20 79.66(18) . . ?
O23 Ni4 O19 93.44(18) . . ?
O23 Ni4 N8 93.0(2) . . ?
O23 Ni4 N7 92.8(2) . . ?
O20 Ni4 O19 66.66(16) . . ?
O22 Ni4 O23 171.08(19) . . ?
O22 Ni4 O20 92.64(19) . . ?
O22 Ni4 O19 79.26(18) . . ?
O22 Ni4 N8 92.8(2) . . ?
O22 Ni4 N7 93.7(2) . . ?
N8 Ni4 O20 100.0(2) . . ?
N8 Ni4 O19 163.8(2) . . ?
N7 Ni4 O20 165.6(2) . . ?
N7 Ni4 O19 101.9(2) . . ?
N7 Ni4 N8 92.6(2) . . ?
O7 Ni2 O8 66.45(17) . . ?
O10 Ni2 O7 79.35(19) . . ?
O10 Ni2 O8 91.78(19) . . ?
O10 Ni2 N4 94.1(2) . . ?
O10 Ni2 N3 93.9(3) . . ?
O11 Ni2 O7 91.3(2) . . ?
O11 Ni2 O10 169.2(2) . . ?
O11 Ni2 O8 79.39(19) . . ?
O11 Ni2 N4 93.7(2) . . ?
O11 Ni2 N3 93.2(3) . . ?
N4 Ni2 O7 165.0(2) . . ?
N4 Ni2 O8 100.6(2) . . ?
N3 Ni2 O7 100.1(2) . . ?
N3 Ni2 O8 164.2(2) . . ?
N3 Ni2 N4 93.7(3) . . ?
O14 K2 C32 101.79(15) . 1_455 ?
O12 K2 O14 87.80(16) . . ?
O12 K2 C32 115.59(17) . 1_455 ?
O12 K2 C29 87.77(17) . . ?
O13 K2 O14 41.15(13) . . ?
O13 K2 O12 91.02(19) . . ?
O13 K2 O21 152.00(18) . 1_455 ?
O13 K2 O18 97.7(2) . 1_454 ?
O13 K2 C32 135.49(19) . 1_455 ?
O13 K2 C29 19.61(15) . . ?
O21 K2 O14 114.00(15) 1_455 . ?
O21 K2 O12 102.16(17) 1_455 . ?
O21 K2 O18 86.4(2) 1_455 1_454 ?
O21 K2 C32 17.60(16) 1_455 1_455 ?
O21 K2 C29 135.09(17) 1_455 . ?
O18 K2 O14 121.33(16) 1_454 . ?
O18 K2 O12 143.5(2) 1_454 . ?
O18 K2 C32 81.9(2) 1_454 1_455 ?
O18 K2 C29 111.17(19) 1_454 . ?
C29 K2 O14 21.68(13) . . ?
C29 K2 C32 121.14(18) . 1_455 ?
O6 K1 O5 42.09(14) . . ?
O6 K1 O9 94.37(18) . 1_556 ?
O6 K1 O1 92.30(18) . 1_656 ?
O6 K1 O23 152.72(15) . 2_647 ?
O6 K1 O24 112.80(16) . 2_647 ?
O6 K1 C5 20.08(15) . . ?
O6 K1 C36 132.34(17) . 2_647 ?
O5 K1 C5 22.21(14) . . ?
O9 K1 O5 86.86(14) 1_556 . ?
O9 K1 O23 85.63(16) 1_556 2_647 ?
O9 K1 O24 114.88(17) 1_556 2_647 ?
O9 K1 C5 88.76(17) 1_556 . ?
O9 K1 C36 99.38(18) 1_556 2_647 ?
O1 K1 O5 120.61(14) 1_656 . ?
O1 K1 O9 143.30(17) 1_656 1_556 ?
O1 K1 O23 103.95(17) 1_656 2_647 ?
O1 K1 O24 95.35(18) 1_656 2_647 ?
O1 K1 C5 107.92(17) 1_656 . ?
O1 K1 C36 102.48(18) 1_656 2_647 ?
O23 K1 O5 110.84(13) 2_647 . ?
O23 K1 C5 133.04(15) 2_647 . ?
O23 K1 C36 22.95(15) 2_647 2_647 ?
O24 K1 O5 78.86(14) 2_647 . ?
O24 K1 O23 44.86(13) 2_647 2_647 ?
O24 K1 C5 98.08(16) 2_647 . ?
O24 K1 C36 22.12(16) 2_647 2_647 ?
C36 K1 O5 93.23(15) 2_647 . ?
C36 K1 C5 114.77(17) 2_647 . ?
C5 O6 K1 111.3(4) . . ?
C33 O17 Ni3 117.3(5) . . ?
C30 O15 Ni3 109.0(4) . . ?
C30 O15 B2 106.4(5) . . ?
B2 O15 Ni3 92.9(4) . . ?
Ni3 O14 K2 159.6(2) . . ?
C29 O14 Ni3 116.9(4) . . ?
C29 O14 K2 78.9(4) . . ?
C3 O7 Ni2 110.2(4) . . ?
C3 O7 B1 106.1(5) . . ?
B1 O7 Ni2 93.7(4) . . ?
Ni1 O5 K1 156.9(2) . . ?
C5 O5 Ni1 116.8(4) . . ?
C5 O5 K1 80.6(4) . . ?
C4 O9 K1 120.0(5) . 1_554 ?
C1 O1 K1 126.7(4) . 1_454 ?
C4 O10 Ni2 118.9(5) . . ?
C1 O2 Ni1 117.8(4) . . ?
C8 O12 K2 125.5(5) . . ?
C29 O13 K2 113.7(4) . . ?
C34 O16 Ni3 108.4(4) . . ?
C34 O16 B2 107.9(5) . . ?
B2 O16 Ni3 92.1(4) . . ?
C6 O4 Ni1 109.9(4) . . ?
C6 O4 B1 107.5(5) . . ?
B1 O4 Ni1 93.1(4) . . ?
C7 O8 Ni2 110.5(4) . . ?
C7 O8 B1 107.6(5) . . ?
B1 O8 Ni2 93.4(4) . . ?
Ni4 O23 K1 150.3(2) . 2_657 ?
C36 O23 Ni4 118.5(4) . . ?
C36 O23 K1 87.9(4) . 2_657 ?
C32 O21 K2 121.0(5) . 1_655 ?
C35 O20 Ni4 111.1(4) . . ?
C35 O20 B2 107.3(5) . . ?
B2 O20 Ni4 94.4(4) . . ?
C36 O24 K1 100.2(4) . 2_657 ?
C8 O11 Ni2 119.1(4) . . ?
C31 O19 Ni4 109.8(4) . . ?
C31 O19 B2 106.4(5) . . ?
B2 O19 Ni4 93.0(4) . . ?
C32 O22 Ni4 119.9(4) . . ?
C2 O3 Ni1 109.2(3) . . ?
C2 O3 B1 107.0(5) . . ?
B1 O3 Ni1 92.9(4) . . ?
C33 O18 K2 123.3(5) . 1_656 ?
C14 N2 Ni1 122.7(5) . . ?
C14 N2 C18 117.5(6) . . ?
C18 N2 Ni1 119.7(5) . . ?
C46 N6 Ni3 120.9(5) . . ?
C42 N6 Ni3 121.2(5) . . ?
C42 N6 C46 117.8(7) . . ?
C37 N5 Ni3 121.2(5) . . ?
C37 N5 C41 118.0(7) . . ?
C41 N5 Ni3 120.9(5) . . ?
C19 N4 Ni2 117.8(5) . . ?
C23 N4 Ni2 123.1(5) . . ?
C23 N4 C19 119.1(7) . . ?
C52 N8 Ni4 118.8(5) . . ?
C56 N8 Ni4 123.1(5) . . ?
C56 N8 C52 118.1(7) . . ?
C13 N1 Ni1 120.9(5) . . ?
C9 N1 Ni1 121.5(5) . . ?
C9 N1 C13 117.4(6) . . ?
C51 N7 Ni4 118.3(5) . . ?
C47 N7 Ni4 124.2(5) . . ?
C47 N7 C51 117.4(6) . . ?
C28 N3 Ni2 120.4(7) . . ?
C28 N3 C24 116.7(9) . . ?
C24 N3 Ni2 122.7(8) . . ?
C17 C16 C15 118.3(7) . . ?
N2 C14 C15 122.6(7) . . ?
C51 C50 C49 119.3(7) . . ?
O6 C5 K1 48.6(3) . . ?
O6 C5 O5 124.8(6) . . ?
O6 C5 C6 117.5(6) . . ?
O5 C5 K1 77.2(4) . . ?
O5 C5 C6 117.7(6) . . ?
C6 C5 K1 162.6(4) . . ?
C16 C15 C14 119.0(7) . . ?
O16 C34 C33 113.6(5) . . ?
O16 C34 C35 102.4(5) . . ?
C35 C34 C33 109.8(6) . . ?
N4 C19 C20 122.0(8) . . ?
O1 C1 O2 126.2(6) . . ?
O1 C1 C2 116.2(6) . . ?
O2 C1 C2 117.6(6) . . ?
O3 C2 C1 112.6(5) . . ?
O3 C2 C3 100.7(5) . . ?
C3 C2 C1 110.6(6) . . ?
C45 C44 C43 119.2(7) . . ?
N6 C46 C45 122.6(7) . . ?
N8 C52 C53 122.6(8) . . ?
O8 C7 C8 111.5(6) . . ?
O8 C7 C6 102.8(5) . . ?
C6 C7 C8 110.3(6) . . ?
C22 C21 C20 118.5(7) . . ?
N1 C13 C12 123.9(8) . . ?
C11 C10 C9 118.9(7) . . ?
N5 C37 C38 122.7(8) . . ?
N7 C51 C50 123.3(7) . . ?
N6 C42 C43 123.1(8) . . ?
N1 C9 C10 123.2(7) . . ?
C10 C11 C12 118.6(7) . . ?
O12 C8 O11 125.9(6) . . ?
O12 C8 C7 116.8(7) . . ?
O11 C8 C7 117.3(6) . . ?
O17 C33 C34 117.1(6) . . ?
O18 C33 O17 126.2(7) . . ?
O18 C33 C34 116.8(7) . . ?
C44 C45 C46 118.7(8) . . ?
O4 C6 C5 112.2(5) . . ?
O4 C6 C7 102.4(5) . . ?
C7 C6 C5 110.5(5) . . ?
O23 C36 K1 69.2(4) . 2_657 ?
O23 C36 C35 118.0(6) . . ?
O24 C36 K1 57.6(4) . 2_657 ?
O24 C36 O23 125.9(6) . . ?
O24 C36 C35 116.2(6) . . ?
C35 C36 K1 167.1(4) . 2_657 ?
C37 C38 C39 118.8(8) . . ?
C49 C48 C47 119.5(8) . . ?
C52 C53 C54 118.8(9) . . ?
C55 C54 C53 118.9(8) . . ?
C40 C39 C38 118.6(8) . . ?
N3 C28 C27 123.3(12) . . ?
C21 C22 C23 119.2(8) . . ?
C54 C55 C56 120.0(9) . . ?
C44 C43 C42 118.6(8) . . ?
C27 C26 C25 118.2(11) . . ?
C26 C25 C24 118.2(17) . . ?
N3 C24 C25 122.5(14) . . ?
C26 C27 C28 120.8(13) . . ?
O19 C31 C32 112.6(5) . . ?
O19 C31 C30 102.5(5) . . ?
C30 C31 C32 110.3(5) . . ?
O21 C32 K2 41.4(3) . 1_655 ?
O21 C32 O22 126.3(6) . . ?
O21 C32 C31 117.0(6) . . ?
O22 C32 K2 85.4(4) . 1_655 ?
O22 C32 C31 116.7(6) . . ?
C31 C32 K2 156.8(5) . 1_655 ?
O7 C3 C2 103.8(5) . . ?
O7 C3 C4 112.6(5) . . ?
C2 C3 C4 111.0(6) . . ?
O9 C4 O10 125.5(7) . . ?
O9 C4 C3 117.6(6) . . ?
O10 C4 C3 116.9(6) . . ?
O15 C30 C31 101.9(5) . . ?
O15 C30 C29 113.3(5) . . ?
C31 C30 C29 111.6(6) . . ?
O14 C29 K2 79.4(4) . . ?
O14 C29 C30 117.4(6) . . ?
O13 C29 K2 46.7(3) . . ?
O13 C29 O14 125.5(6) . . ?
O13 C29 C30 117.1(6) . . ?
C30 C29 K2 162.1(4) . . ?
O20 C35 C34 102.3(5) . . ?
O20 C35 C36 111.0(5) . . ?
C34 C35 C36 112.1(6) . . ?
N8 C56 C55 121.6(9) . . ?
C50 C49 C48 118.4(7) . . ?
N4 C23 C22 121.8(8) . . ?
N5 C41 C40 122.5(8) . . ?
N2 C18 C17 122.5(7) . . ?
C16 C17 C18 120.0(8) . . ?
C19 C20 C21 119.2(8) . . ?
N7 C47 C48 122.1(8) . . ?
C13 C12 C11 117.9(7) . . ?
C41 C40 C39 119.3(8) . . ?
O7 B1 O4 117.5(6) . . ?
O7 B1 O8 106.4(5) . . ?
O8 B1 O4 103.7(5) . . ?
O3 B1 O7 105.5(6) . . ?
O3 B1 O4 106.5(5) . . ?
O3 B1 O8 117.8(6) . . ?
O15 B2 O16 107.5(5) . . ?
O15 B2 O20 116.6(5) . . ?
O15 B2 O19 105.3(5) . . ?
O16 B2 O20 104.2(5) . . ?
O16 B2 O19 117.8(6) . . ?
O19 B2 O20 106.0(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
