# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ic
_database_code_depnum_ccdc_archive 'CCDC 2298689'
loop_
_audit_author_name
_audit_author_address
'ARKA PATRA'
;Jadavpur University
India
;
_audit_update_record             
;
2024-05-12 deposited with the CCDC.	2024-07-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H30 N2 O4'
_chemical_formula_sum            'C22 H30 N2 O4'
_chemical_formula_weight         386.48
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4786(5)
_cell_length_b                   8.6447(3)
_cell_length_c                   7.8443(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.8350(10)
_cell_angle_gamma                90
_cell_volume                     1048.34(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            22935
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.700
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1183
_reflns_number_total             2296
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.124
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.133
_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)+(0.0577P)²+0.3409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.38593(8) 0.49211(18) 0.38833(18) 0.0613(5) Uani 1 1 d . . . . .
H1 H 0.417340 0.512957 0.310358 0.092 Uiso 1 1 calc R U . . .
O2 O 0.26900(9) 0.4093(2) 0.5978(2) 0.0707(5) Uani 1 1 d . . . . .
N1 N 0.42707(10) 0.5709(2) 0.0749(2) 0.0548(5) Uani 1 1 d . . . . .
C2 C 0.23824(13) 0.4774(2) 0.4493(3) 0.0529(6) Uani 1 1 d . . . . .
C1 C 0.30204(12) 0.5201(2) 0.3372(3) 0.0502(5) Uani 1 1 d . . . . .
C3 C 0.15243(13) 0.5075(3) 0.4073(3) 0.0591(6) Uani 1 1 d . . . . .
H3 H 0.110659 0.479382 0.482725 0.071 Uiso 1 1 calc R U . . .
C11 C 0.49537(13) 0.6629(2) 0.0000(3) 0.0576(6) Uani 1 1 d . . . . .
H11A H 0.501014 0.761300 0.058943 0.069 Uiso 1 1 calc R U . . .
H11B H 0.479698 0.683499 -0.119079 0.069 Uiso 1 1 calc R U . . .
C10 C 0.41984(13) 0.4213(3) -0.0136(3) 0.0598(6) Uani 1 1 d . . . . .
H10A H 0.402880 0.438080 -0.132892 0.072 Uiso 1 1 calc R U . . .
H10B H 0.375553 0.359077 0.036526 0.072 Uiso 1 1 calc R U . . .
C6 C 0.27797(13) 0.5919(2) 0.1838(3) 0.0538(6) Uani 1 1 d . . . . .
C5 C 0.19072(13) 0.6187(3) 0.1439(3) 0.0605(6) Uani 1 1 d . . . . .
H5 H 0.174608 0.664523 0.039819 0.073 Uiso 1 1 calc R U . . .
C4 C 0.12706(13) 0.5794(3) 0.2540(3) 0.0619(6) Uani 1 1 d . . . . .
C9 C 0.34463(13) 0.6553(3) 0.0674(3) 0.0623(6) Uani 1 1 d . . . . .
H9A H 0.320597 0.652978 -0.049174 0.075 Uiso 1 1 calc R U . . .
H9B H 0.355881 0.762525 0.097162 0.075 Uiso 1 1 calc R U . . .
C7 C 0.20805(16) 0.3682(4) 0.7184(3) 0.0872(9) Uani 1 1 d . . . . .
H7A H 0.178092 0.459181 0.753426 0.131 Uiso 1 1 calc R U . . .
H7B H 0.237477 0.321513 0.816006 0.131 Uiso 1 1 calc R U . . .
H7C H 0.167226 0.296028 0.667792 0.131 Uiso 1 1 calc R U . . .
C8 C 0.03288(15) 0.6159(4) 0.2116(4) 0.0921(9) Uani 1 1 d . . . . .
H8A H 0.027437 0.668037 0.103579 0.138 Uiso 1 1 calc R U . . .
H8B H 0.011225 0.681359 0.298728 0.138 Uiso 1 1 calc R U . . .
H8C H 0.000180 0.521540 0.205750 0.138 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C1 1.362(2) . ?
O2 C2 1.369(3) . ?
O2 C7 1.414(3) . ?
N1 C11 1.469(2) . ?
N1 C10 1.469(3) . ?
N1 C9 1.468(3) . ?
C2 C1 1.404(3) . ?
C2 C3 1.378(3) . ?
C1 C6 1.389(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.500(3) 3_665 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6 C5 1.391(3) . ?
C6 C9 1.514(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(3) . ?
C4 C8 1.512(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C2 O2 C7 117.51(18) . . ?
C11 N1 C10 109.09(15) . . ?
C9 N1 C11 110.85(17) . . ?
C9 N1 C10 111.86(17) . . ?
O2 C2 C1 114.84(18) . . ?
O2 C2 C3 125.13(18) . . ?
C3 C2 C1 120.0(2) . . ?
O1 C1 C2 117.32(19) . . ?
O1 C1 C6 123.07(17) . . ?
C6 C1 C2 119.59(19) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.21(19) . . ?
C4 C3 H3 119.4 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 C10 110.68(18) . 3_665 ?
H11A C11 H11B 108.1 . . ?
C10 C11 H11A 109.5 3_665 . ?
C10 C11 H11B 109.5 3_665 . ?
N1 C10 C11 110.34(17) . 3_665 ?
N1 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C11 C10 H10A 109.6 3_665 . ?
C11 C10 H10B 109.6 3_665 . ?
H10A C10 H10B 108.1 . . ?
C1 C6 C5 119.04(18) . . ?
C1 C6 C9 121.52(19) . . ?
C5 C6 C9 119.2(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.1(2) . . ?
C4 C5 H5 118.9 . . ?
C3 C4 C8 120.7(2) . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 C8 121.3(2) . . ?
N1 C9 C6 114.39(18) . . ?
N1 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C6 C9 H9A 108.7 . . ?
C6 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C6 C5 -178.6(2) . . . . ?
O1 C1 C6 C9 -4.6(3) . . . . ?
O2 C2 C1 O1 -1.1(3) . . . . ?
O2 C2 C1 C6 -179.21(18) . . . . ?
O2 C2 C3 C4 179.1(2) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C1 C6 C9 173.5(2) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C2 C3 C4 C8 -178.3(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C6 C5 C4 1.6(3) . . . . ?
C1 C6 C9 N1 30.6(3) . . . . ?
C3 C2 C1 O1 177.80(18) . . . . ?
C3 C2 C1 C6 -0.3(3) . . . . ?
C11 N1 C10 C11 58.2(2) . . . 3_665 ?
C11 N1 C9 C6 -163.45(18) . . . . ?
C10 N1 C11 C10 -58.4(3) . . . 3_665 ?
C10 N1 C9 C6 74.6(2) . . . . ?
C6 C5 C4 C3 -1.5(4) . . . . ?
C6 C5 C4 C8 177.3(2) . . . . ?
C5 C6 C9 N1 -155.4(2) . . . . ?
C9 N1 C11 C10 177.98(18) . . . 3_665 ?
C9 N1 C10 C11 -178.78(16) . . . 3_665 ?
C9 C6 C5 C4 -172.6(2) . . . . ?
C7 O2 C2 C1 178.0(2) . . . . ?
C7 O2 C2 C3 -0.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_pkm_arka1_0m_b_pl
_database_code_depnum_ccdc_archive 'CCDC 2298690'
loop_
_audit_author_name
_audit_author_address
'ARKA PATRA'
;Jadavpur University
India
;
_audit_update_record             
;
2024-05-12 deposited with the CCDC.	2024-07-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H64 Cl1.7 N4 Ni4 O12, 2(Cl)'
_chemical_formula_sum            'C44 H64 Cl3.70 N4 Ni4 O12'
_chemical_formula_weight         1206.99
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.3672(11)
_cell_length_b                   13.5893(11)
_cell_length_c                   15.9512(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.786(2)
_cell_angle_gamma                90
_cell_volume                     2743.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9308
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.909
_exptl_transmission_factor_min   0.875
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            73292
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.199
_diffrn_ambient_temperature      273.15
_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                   ?
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8464
_reflns_number_total             9600
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.835
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9600
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+6.1685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56(2)
 0.44(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
 O11-H11A = O11-H11B
 0.85 with sigma of 0.02
 O12-H12A = O12-H12B
 0.85 with sigma of 0.02
 H11A-H11B
 1.34 with sigma of 0.04
 H12A-H12B
 1.34 with sigma of 0.04
 Ni2-H11A \\sim Ni2-H11B
 with sigma of 0.02
 Ni2-H12A \\sim Ni2-H12B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 Cl1, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Cl1(0.9) Cl2(0.8)
7.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B)
7.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10C,H10D), C11(H11C,H11D), C12(H12C,H12D), C13(H13A,H13B),
 C14(H14A,H14B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
  C35(H35A,H35B), C36(H36A,H36B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C16(H16), C18(H18), C25(H25), C27(H27), C38(H38), C40(H40)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9C,H9D,H9E), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C)
;
_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 1.02268(9) 0.72092(7) 0.67373(7) 0.0326(3) Uani 1 1 d . . . . .
Ni2 Ni 0.96799(9) 0.29631(7) 0.82875(7) 0.0329(3) Uani 1 1 d D . . . .
Ni3 Ni 0.87479(8) 0.52284(7) 0.72112(7) 0.0333(3) Uani 1 1 d . . . . .
Ni4 Ni 1.11115(8) 0.49895(7) 0.78642(7) 0.0328(3) Uani 1 1 d . . . . .
Cl1 Cl 1.0002(3) 0.5647(3) 0.8513(3) 0.0840(10) Uani 0.9 1 d . U P . .
Cl2 Cl 0.9885(5) 0.4649(4) 0.6708(4) 0.1035(14) Uani 0.8 1 d . U P . .
O3 O 0.8752(4) 0.6551(4) 0.6641(4) 0.0318(13) Uani 1 1 d . . . . .
O13 O 0.7618(5) 0.5983(5) 0.7659(5) 0.0504(17) Uani 1 1 d . . . . .
O4 O 1.2262(6) 0.4543(5) 0.7284(5) 0.0552(19) Uani 1 1 d . . . . .
O5 O 1.1058(5) 0.3637(4) 0.8364(4) 0.0366(13) Uani 1 1 d . . . . .
O6 O 1.2332(5) 0.5093(5) 0.9129(4) 0.0509(16) Uani 1 1 d . . . . .
O7 O 0.8464(5) 0.3919(4) 0.7693(4) 0.0370(14) Uani 1 1 d . . . . .
O8 O 0.7499(5) 0.4687(5) 0.6135(4) 0.0556(19) Uani 1 1 d . . . . .
O9 O 1.0153(5) 0.6270(4) 0.5521(4) 0.0432(16) Uani 1 1 d . . . . .
H9A H 0.948338 0.617547 0.518062 0.065 Uiso 1 1 d R U . . .
H9B H 1.037538 0.565297 0.566872 0.065 Uiso 1 1 d R U . . .
O10 O 1.0160(5) 0.7601(5) 0.8026(4) 0.0480(17) Uani 1 1 d . . . . .
H10A H 1.081008 0.763145 0.844712 0.072 Uiso 1 1 d R U . . .
H10B H 0.983848 0.713235 0.825862 0.072 Uiso 1 1 d R U . . .
O11 O 0.9563(6) 0.2620(6) 0.6878(5) 0.0536(18) Uani 1 1 d D . . . .
H11A H 0.951(8) 0.320(3) 0.669(6) 0.080 Uiso 1 1 d D U . . .
H11B H 1.020(3) 0.249(8) 0.696(6) 0.080 Uiso 1 1 d D U . . .
O12 O 0.9826(5) 0.3749(5) 0.9488(4) 0.0462(16) Uani 1 1 d D . . . .
H12A H 0.925(3) 0.373(8) 0.958(5) 0.069 Uiso 1 1 d D U . . .
H12B H 1.023(6) 0.341(6) 0.991(4) 0.069 Uiso 1 1 d D U . . .
O14 O 1.1491(5) 0.6285(4) 0.7452(4) 0.0367(14) Uani 1 1 d . . . . .
N1 N 0.9449(6) 0.8411(5) 0.5998(5) 0.0389(17) Uani 1 1 d . . . . .
N2 N 1.1338(6) 0.8306(5) 0.6704(5) 0.0402(18) Uani 1 1 d . . . . .
N3 N 0.8628(6) 0.1937(5) 0.8540(5) 0.0373(17) Uani 1 1 d . . . . .
N4 N 1.0502(6) 0.1636(5) 0.8747(5) 0.0383(17) Uani 1 1 d . . . . .
C1 C 0.8012(6) 0.7170(6) 0.6735(5) 0.0356(18) Uani 1 1 d . . . . .
C2 C 0.7429(7) 0.6939(6) 0.7292(6) 0.0390(19) Uani 1 1 d . . . . .
C3 C 0.6713(8) 0.7578(7) 0.7460(7) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.635156 0.739676 0.784634 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6534(8) 0.8495(7) 0.7047(8) 0.057(3) Uani 1 1 d . . . . .
C5 C 0.7046(7) 0.8708(6) 0.6464(6) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.690653 0.930831 0.616991 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7786(7) 0.8067(6) 0.6276(6) 0.0399(19) Uani 1 1 d . . . . .
C7 C 0.8279(7) 0.8309(6) 0.5614(6) 0.042(2) Uani 1 1 d . . . . .
H7A H 0.798455 0.892155 0.532683 0.051 Uiso 1 1 calc R U . . .
H7B H 0.811569 0.779784 0.516545 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7176(10) 0.5689(8) 0.8309(8) 0.065(3) Uani 1 1 d . . . . .
H8A H 0.735564 0.615928 0.878336 0.097 Uiso 1 1 calc R U . . .
H8B H 0.745027 0.505458 0.853589 0.097 Uiso 1 1 calc R U . . .
H8C H 0.642176 0.565054 0.805269 0.097 Uiso 1 1 calc R U . . .
C9 C 0.5806(10) 0.9212(9) 0.7270(11) 0.083(4) Uani 1 1 d . . . . .
H9C H 0.556229 0.968471 0.680064 0.125 Uiso 1 1 calc R U . . .
H9D H 0.617640 0.954520 0.781158 0.125 Uiso 1 1 calc R U . . .
H9E H 0.521176 0.886542 0.733958 0.125 Uiso 1 1 calc R U . . .
C10 C 0.9758(8) 0.9233(7) 0.6615(7) 0.044(2) Uani 1 1 d . . . . .
H10C H 0.941263 0.918066 0.706350 0.053 Uiso 1 1 calc R U . . .
H10D H 0.954892 0.985067 0.630291 0.053 Uiso 1 1 calc R U . . .
C11 C 1.0966(8) 0.9200(7) 0.7051(7) 0.045(2) Uani 1 1 d . . . . .
H11C H 1.128809 0.978504 0.690105 0.054 Uiso 1 1 calc R U . . .
H11D H 1.114906 0.916421 0.769058 0.054 Uiso 1 1 calc R U . . .
C12 C 0.9929(9) 0.8583(7) 0.5280(6) 0.048(2) Uani 1 1 d . . . . .
H12C H 0.975025 0.923431 0.502766 0.058 Uiso 1 1 calc R U . . .
H12D H 0.967364 0.809925 0.481255 0.058 Uiso 1 1 calc R U . . .
C13 C 1.1138(9) 0.8484(8) 0.5725(7) 0.051(3) Uani 1 1 d . . . . .
H13A H 1.140591 0.793864 0.546780 0.061 Uiso 1 1 calc R U . . .
H13B H 1.149036 0.908146 0.563934 0.061 Uiso 1 1 calc R U . . .
C14 C 1.2439(7) 0.8088(7) 0.7191(7) 0.047(2) Uani 1 1 d . . . . .
H14A H 1.253821 0.809693 0.782038 0.056 Uiso 1 1 calc R U . . .
H14B H 1.288290 0.859758 0.707089 0.056 Uiso 1 1 calc R U . . .
C15 C 1.2778(7) 0.7104(7) 0.6945(6) 0.0410(19) Uani 1 1 d . . . . .
C16 C 1.3572(7) 0.7008(7) 0.6564(6) 0.047(2) Uani 1 1 d . . . . .
H16 H 1.387856 0.757570 0.643035 0.056 Uiso 1 1 calc R U . . .
C17 C 1.3926(7) 0.6113(7) 0.6375(7) 0.051(2) Uani 1 1 d . . . . .
C18 C 1.3498(7) 0.5275(7) 0.6627(6) 0.050(2) Uani 1 1 d . . . . .
H18 H 1.375014 0.465801 0.654052 0.060 Uiso 1 1 calc R U . . .
C19 C 1.2719(7) 0.5343(6) 0.6998(6) 0.043(2) Uani 1 1 d . . . . .
C20 C 1.2289(7) 0.6249(6) 0.7133(6) 0.0388(19) Uani 1 1 d . . . . .
C21 C 1.4740(9) 0.6020(10) 0.5877(9) 0.074(3) Uani 1 1 d . . . . .
H21A H 1.493373 0.666370 0.573613 0.111 Uiso 1 1 calc R U . . .
H21B H 1.443529 0.565281 0.534118 0.111 Uiso 1 1 calc R U . . .
H21C H 1.535727 0.568400 0.624584 0.111 Uiso 1 1 calc R U . . .
C22 C 1.2554(11) 0.3579(7) 0.7138(8) 0.069(3) Uani 1 1 d . . . . .
H22A H 1.245010 0.348861 0.651884 0.103 Uiso 1 1 calc R U . . .
H22B H 1.212576 0.311704 0.732544 0.103 Uiso 1 1 calc R U . . .
H22C H 1.328440 0.347455 0.747037 0.103 Uiso 1 1 calc R U . . .
C23 C 1.1961(7) 0.3398(6) 0.9005(6) 0.0384(19) Uani 1 1 d . . . . .
C24 C 1.2691(7) 0.4151(6) 0.9441(6) 0.0404(19) Uani 1 1 d . . . . .
C25 C 1.3629(8) 0.3955(8) 1.0068(6) 0.054(2) Uani 1 1 d . . . . .
H25 H 1.407603 0.447005 1.033577 0.064 Uiso 1 1 calc R U . . .
C26 C 1.3932(8) 0.2985(9) 1.0316(7) 0.056(3) Uani 1 1 d . . . . .
C27 C 1.3236(8) 0.2238(8) 0.9907(6) 0.052(2) Uani 1 1 d . . . . .
H27 H 1.342157 0.158965 1.006954 0.062 Uiso 1 1 calc R U . . .
C28 C 1.2267(7) 0.2428(7) 0.9259(6) 0.042(2) Uani 1 1 d . . . . .
C29 C 1.3021(9) 0.5905(8) 0.9416(8) 0.067(3) Uani 1 1 d . . . . .
H29A H 1.323460 0.595162 1.004942 0.100 Uiso 1 1 calc R U . . .
H29B H 1.266182 0.649808 0.915820 0.100 Uiso 1 1 calc R U . . .
H29C H 1.363289 0.581621 0.923348 0.100 Uiso 1 1 calc R U . . .
C30 C 1.5013(9) 0.2736(11) 1.0964(8) 0.078(4) Uani 1 1 d . . . . .
H30A H 1.517979 0.206208 1.088689 0.116 Uiso 1 1 calc R U . . .
H30B H 1.500749 0.283242 1.155908 0.116 Uiso 1 1 calc R U . . .
H30C H 1.553607 0.315699 1.085700 0.116 Uiso 1 1 calc R U . . .
C31 C 1.1614(8) 0.1588(6) 0.8764(6) 0.046(2) Uani 1 1 d . . . . .
H31A H 1.163052 0.158934 0.816042 0.056 Uiso 1 1 calc R U . . .
H31B H 1.192276 0.097446 0.903773 0.056 Uiso 1 1 calc R U . . .
C32 C 0.9840(9) 0.0880(7) 0.8125(6) 0.049(2) Uani 1 1 d . . . . .
H32A H 0.999435 0.023037 0.838805 0.059 Uiso 1 1 calc R U . . .
H32B H 1.000453 0.088025 0.757550 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8679(8) 0.1118(7) 0.7940(7) 0.049(2) Uani 1 1 d . . . . .
H33A H 0.835752 0.131278 0.732725 0.058 Uiso 1 1 calc R U . . .
H33B H 0.830648 0.054630 0.805315 0.058 Uiso 1 1 calc R U . . .
C34 C 1.0336(8) 0.1501(7) 0.9598(6) 0.044(2) Uani 1 1 d . . . . .
H34A H 1.073239 0.199050 1.001614 0.053 Uiso 1 1 calc R U . . .
H34B H 1.057951 0.085388 0.983264 0.053 Uiso 1 1 calc R U . . .
C35 C 0.9156(8) 0.1607(7) 0.9463(6) 0.047(2) Uani 1 1 d . . . . .
H35A H 0.886552 0.098116 0.956509 0.057 Uiso 1 1 calc R U . . .
H35B H 0.904474 0.208509 0.987582 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7548(7) 0.2294(7) 0.8427(6) 0.043(2) Uani 1 1 d . . . . .
H36A H 0.757562 0.278090 0.887913 0.052 Uiso 1 1 calc R U . . .
H36B H 0.711609 0.174974 0.850382 0.052 Uiso 1 1 calc R U . . .
C37 C 0.7039(7) 0.2753(6) 0.7511(6) 0.042(2) Uani 1 1 d . . . . .
C38 C 0.6051(7) 0.2413(7) 0.7005(6) 0.046(2) Uani 1 1 d . . . . .
H38 H 0.574741 0.189662 0.721888 0.056 Uiso 1 1 calc R U . . .
C39 C 0.5499(7) 0.2822(7) 0.6184(7) 0.051(2) Uani 1 1 d . . . . .
C40 C 0.5992(7) 0.3567(7) 0.5870(6) 0.048(2) Uani 1 1 d . . . . .
H40 H 0.565837 0.383677 0.531428 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6973(7) 0.3911(6) 0.6374(6) 0.043(2) Uani 1 1 d . . . . .
C42 C 0.7518(7) 0.3517(6) 0.7222(6) 0.0382(19) Uani 1 1 d . . . . .
C43 C 0.7092(8) 0.5085(8) 0.5262(6) 0.055(2) Uani 1 1 d . . . . .
H43A H 0.696214 0.456009 0.483690 0.083 Uiso 1 1 calc R U . . .
H43B H 0.759724 0.553382 0.516272 0.083 Uiso 1 1 calc R U . . .
H43C H 0.644385 0.542709 0.519828 0.083 Uiso 1 1 calc R U . . .
C44 C 0.4409(8) 0.2500(9) 0.5666(8) 0.066(3) Uani 1 1 d . . . . .
H44A H 0.390515 0.287569 0.584693 0.098 Uiso 1 1 calc R U . . .
H44B H 0.432788 0.181417 0.577243 0.098 Uiso 1 1 calc R U . . .
H44C H 0.429191 0.260382 0.504683 0.098 Uiso 1 1 calc R U . . .
Cl3 Cl 0.8139(2) 0.3783(2) 0.04858(17) 0.0634(7) Uani 1 1 d . . . . .
Cl4 Cl 0.8701(3) 0.6517(3) 0.3789(2) 0.0925(11) 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 O3 2.125(6) . ?
Ni1 O9 2.297(7) . ?
Ni1 O10 2.153(6) . ?
Ni1 O14 2.119(6) . ?
Ni1 N1 2.086(7) . ?
Ni1 N2 2.116(8) . ?
Ni2 O5 2.025(6) . ?
Ni2 O7 2.058(6) . ?
Ni2 O11 2.252(8) . ?
Ni2 O12 2.146(7) . ?
Ni2 N3 2.110(7) . ?
Ni2 N4 2.116(7) . ?
Ni3 Cl1 2.281(4) . ?
Ni3 Cl2 2.088(6) . ?
Ni3 O3 2.015(6) . ?
Ni3 O13 2.131(7) . ?
Ni3 O7 2.022(6) . ?
Ni3 O8 2.104(6) . ?
Ni4 Cl1 2.249(4) . ?
Ni4 Cl2 2.087(6) . ?
Ni4 O4 2.124(7) . ?
Ni4 O5 2.014(6) . ?
Ni4 O6 2.153(6) . ?
Ni4 O14 2.002(6) . ?
O3 C1 1.344(9) . ?
O13 C2 1.413(10) . ?
O13 C8 1.407(12) . ?
O4 C19 1.393(11) . ?
O4 C22 1.407(12) . ?
O5 C23 1.346(10) . ?
O6 C24 1.401(11) . ?
O6 C29 1.415(11) . ?
O7 C42 1.360(10) . ?
O8 C41 1.387(11) . ?
O8 C43 1.429(11) . ?
O9 H9A 0.8939 . ?
O9 H9B 0.8960 . ?
O10 H10A 0.9126 . ?
O10 H10B 0.9118 . ?
O11 H11A 0.84(3) . ?
O11 H11B 0.84(3) . ?
O12 H12A 0.83(3) . ?
O12 H12B 0.84(3) . ?
O14 C20 1.322(10) . ?
N1 C7 1.491(12) . ?
N1 C10 1.459(11) . ?
N1 C12 1.499(11) . ?
N2 C11 1.487(11) . ?
N2 C13 1.516(12) . ?
N2 C14 1.456(12) . ?
N3 C33 1.484(12) . ?
N3 C35 1.481(11) . ?
N3 C36 1.479(11) . ?
N4 C31 1.478(12) . ?
N4 C32 1.503(11) . ?
N4 C34 1.456(12) . ?
C1 C2 1.393(12) . ?
C1 C6 1.405(11) . ?
C2 C3 1.381(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(14) . ?
C4 C5 1.352(14) . ?
C4 C9 1.498(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.420(12) . ?
C6 C7 1.451(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9C 0.9600 . ?
C9 H9D 0.9600 . ?
C9 H9E 0.9600 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C11 1.540(14) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C13 1.547(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.505(13) . ?
C15 C16 1.389(12) . ?
C15 C20 1.412(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(13) . ?
C17 C18 1.391(14) . ?
C17 C21 1.544(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.356(13) . ?
C19 C20 1.404(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.431(12) . ?
C23 C28 1.400(12) . ?
C24 C25 1.355(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(15) . ?
C26 C27 1.389(15) . ?
C26 C30 1.521(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.396(13) . ?
C28 C31 1.499(13) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.518(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.530(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.532(12) . ?
C37 C38 1.386(12) . ?
C37 C42 1.376(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(13) . ?
C39 C40 1.386(14) . ?
C39 C44 1.490(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(12) . ?
C41 C42 1.419(12) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ni1 O9 85.3(2) . . ?
O3 Ni1 O10 81.4(2) . . ?
O10 Ni1 O9 160.0(2) . . ?
O14 Ni1 O3 110.5(2) . . ?
O14 Ni1 O9 86.3(2) . . ?
O14 Ni1 O10 84.5(2) . . ?
N1 Ni1 O3 90.4(3) . . ?
N1 Ni1 O9 94.5(3) . . ?
N1 Ni1 O10 100.4(3) . . ?
N1 Ni1 O14 159.1(3) . . ?
N1 Ni1 N2 70.1(3) . . ?
N2 Ni1 O3 159.5(3) . . ?
N2 Ni1 O9 102.1(3) . . ?
N2 Ni1 O10 95.5(3) . . ?
N2 Ni1 O14 89.2(3) . . ?
O5 Ni2 O7 108.1(2) . . ?
O5 Ni2 O11 85.5(3) . . ?
O5 Ni2 O12 84.4(2) . . ?
O5 Ni2 N3 159.5(3) . . ?
O5 Ni2 N4 90.2(3) . . ?
O7 Ni2 O11 83.1(3) . . ?
O7 Ni2 O12 85.9(3) . . ?
O7 Ni2 N3 91.7(3) . . ?
O7 Ni2 N4 160.5(3) . . ?
O12 Ni2 O11 162.0(3) . . ?
N3 Ni2 O11 102.6(3) . . ?
N3 Ni2 O12 91.9(3) . . ?
N3 Ni2 N4 71.0(3) . . ?
N4 Ni2 O11 91.7(3) . . ?
N4 Ni2 O12 103.1(3) . . ?
Cl2 Ni3 Cl1 91.8(2) . . ?
Cl2 Ni3 O13 173.2(3) . . ?
Cl2 Ni3 O8 92.3(3) . . ?
O3 Ni3 Cl1 94.6(2) . . ?
O3 Ni3 Cl2 93.1(2) . . ?
O3 Ni3 O13 80.1(2) . . ?
O3 Ni3 O7 169.9(2) . . ?
O3 Ni3 O8 93.4(2) . . ?
O13 Ni3 Cl1 88.1(2) . . ?
O7 Ni3 Cl1 92.6(2) . . ?
O7 Ni3 Cl2 93.6(2) . . ?
O7 Ni3 O13 93.2(3) . . ?
O7 Ni3 O8 78.8(2) . . ?
O8 Ni3 Cl1 170.8(2) . . ?
O8 Ni3 O13 88.9(3) . . ?
Cl2 Ni4 Cl1 92.8(2) . . ?
Cl2 Ni4 O4 91.4(3) . . ?
Cl2 Ni4 O6 170.2(2) . . ?
O4 Ni4 Cl1 172.7(2) . . ?
O4 Ni4 O6 89.5(3) . . ?
O5 Ni4 Cl1 93.9(2) . . ?
O5 Ni4 Cl2 91.7(2) . . ?
O5 Ni4 O4 92.0(3) . . ?
O5 Ni4 O6 78.5(2) . . ?
O6 Ni4 Cl1 87.5(2) . . ?
O14 Ni4 Cl1 94.4(2) . . ?
O14 Ni4 Cl2 96.6(2) . . ?
O14 Ni4 O4 79.2(2) . . ?
O14 Ni4 O5 168.0(3) . . ?
O14 Ni4 O6 93.2(3) . . ?
Ni4 Cl1 Ni3 83.23(14) . . ?
Ni4 Cl2 Ni3 92.2(2) . . ?
Ni3 O3 Ni1 118.7(3) . . ?
C1 O3 Ni1 115.3(5) . . ?
C1 O3 Ni3 113.5(5) . . ?
C2 O13 Ni3 110.8(5) . . ?
C8 O13 Ni3 128.4(6) . . ?
C8 O13 C2 120.4(8) . . ?
C19 O4 Ni4 112.0(5) . . ?
C19 O4 C22 119.9(8) . . ?
C22 O4 Ni4 128.0(7) . . ?
Ni4 O5 Ni2 122.4(3) . . ?
C23 O5 Ni2 120.8(5) . . ?
C23 O5 Ni4 112.5(5) . . ?
C24 O6 Ni4 110.0(5) . . ?
C24 O6 C29 119.0(7) . . ?
C29 O6 Ni4 124.8(6) . . ?
Ni3 O7 Ni2 120.9(3) . . ?
C42 O7 Ni2 117.1(5) . . ?
C42 O7 Ni3 113.5(5) . . ?
C41 O8 Ni3 112.4(5) . . ?
C41 O8 C43 119.2(7) . . ?
C43 O8 Ni3 128.1(6) . . ?
Ni1 O9 H9A 110.9 . . ?
Ni1 O9 H9B 112.2 . . ?
H9A O9 H9B 102.0 . . ?
Ni1 O10 H10A 113.0 . . ?
Ni1 O10 H10B 112.7 . . ?
H10A O10 H10B 101.1 . . ?
Ni2 O11 H11A 98(6) . . ?
Ni2 O11 H11B 98(6) . . ?
H11A O11 H11B 103(6) . . ?
Ni2 O12 H12A 109(6) . . ?
Ni2 O12 H12B 107(6) . . ?
H12A O12 H12B 103(6) . . ?
Ni4 O14 Ni1 117.1(3) . . ?
C20 O14 Ni1 114.7(5) . . ?
C20 O14 Ni4 114.5(5) . . ?
C7 N1 Ni1 115.2(5) . . ?
C7 N1 C12 110.5(7) . . ?
C10 N1 Ni1 103.7(6) . . ?
C10 N1 C7 112.3(7) . . ?
C10 N1 C12 107.4(7) . . ?
C12 N1 Ni1 107.2(6) . . ?
C11 N2 Ni1 104.2(6) . . ?
C11 N2 C13 106.5(7) . . ?
C13 N2 Ni1 104.3(5) . . ?
C14 N2 Ni1 116.2(6) . . ?
C14 N2 C11 111.6(7) . . ?
C14 N2 C13 113.2(7) . . ?
C33 N3 Ni2 101.6(6) . . ?
C35 N3 Ni2 104.9(5) . . ?
C35 N3 C33 107.9(7) . . ?
C36 N3 Ni2 116.4(5) . . ?
C36 N3 C33 114.4(7) . . ?
C36 N3 C35 110.8(7) . . ?
C31 N4 Ni2 116.8(5) . . ?
C31 N4 C32 110.9(7) . . ?
C32 N4 Ni2 103.0(5) . . ?
C34 N4 Ni2 102.2(5) . . ?
C34 N4 C31 115.5(7) . . ?
C34 N4 C32 107.1(7) . . ?
O3 C1 C2 120.9(7) . . ?
O3 C1 C6 121.9(8) . . ?
C2 C1 C6 117.2(7) . . ?
C1 C2 O13 114.2(7) . . ?
C3 C2 O13 122.6(8) . . ?
C3 C2 C1 123.2(8) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(10) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C9 119.7(10) . . ?
C5 C4 C3 117.9(9) . . ?
C5 C4 C9 122.4(10) . . ?
C4 C5 H5 118.1 . . ?
C4 C5 C6 123.8(9) . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C5 118.0(8) . . ?
C1 C6 C7 120.3(8) . . ?
C5 C6 C7 121.7(8) . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C6 C7 N1 112.6(7) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
O13 C8 H8A 109.5 . . ?
O13 C8 H8B 109.5 . . ?
O13 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9C 109.5 . . ?
C4 C9 H9D 109.5 . . ?
C4 C9 H9E 109.5 . . ?
H9C C9 H9D 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
N1 C10 H10C 110.1 . . ?
N1 C10 H10D 110.1 . . ?
N1 C10 C11 108.1(7) . . ?
H10C C10 H10D 108.4 . . ?
C11 C10 H10C 110.1 . . ?
C11 C10 H10D 110.1 . . ?
N2 C11 C10 106.5(7) . . ?
N2 C11 H11C 110.4 . . ?
N2 C11 H11D 110.4 . . ?
C10 C11 H11C 110.4 . . ?
C10 C11 H11D 110.4 . . ?
H11C C11 H11D 108.6 . . ?
N1 C12 H12C 110.5 . . ?
N1 C12 H12D 110.5 . . ?
N1 C12 C13 106.1(8) . . ?
H12C C12 H12D 108.7 . . ?
C13 C12 H12C 110.5 . . ?
C13 C12 H12D 110.5 . . ?
N2 C13 C12 107.3(7) . . ?
N2 C13 H13A 110.3 . . ?
N2 C13 H13B 110.3 . . ?
C12 C13 H13A 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
N2 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
N2 C14 C15 112.3(8) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C16 C15 C14 122.3(8) . . ?
C16 C15 C20 119.2(9) . . ?
C20 C15 C14 118.5(7) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 C15 123.1(9) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C18 117.3(8) . . ?
C16 C17 C21 122.4(9) . . ?
C18 C17 C21 120.3(9) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(9) . . ?
C19 C18 H18 119.5 . . ?
O4 C19 C20 112.9(8) . . ?
C18 C19 O4 124.6(8) . . ?
C18 C19 C20 122.5(9) . . ?
O14 C20 C15 122.5(8) . . ?
O14 C20 C19 120.9(8) . . ?
C19 C20 C15 116.6(8) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 C24 120.1(7) . . ?
O5 C23 C28 123.6(8) . . ?
C28 C23 C24 116.2(8) . . ?
O6 C24 C23 112.2(7) . . ?
C25 C24 O6 124.8(8) . . ?
C25 C24 C23 122.9(8) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(9) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C30 121.8(11) . . ?
C27 C26 C25 117.8(9) . . ?
C27 C26 C30 120.2(10) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.3(9) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C31 119.8(8) . . ?
C27 C28 C23 120.2(9) . . ?
C27 C28 C31 119.6(8) . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C28 112.8(7) . . ?
N4 C31 H31A 109.0 . . ?
N4 C31 H31B 109.0 . . ?
C28 C31 H31A 109.0 . . ?
C28 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N4 C32 H32A 109.8 . . ?
N4 C32 H32B 109.8 . . ?
N4 C32 C33 109.3(8) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
N3 C33 C32 106.9(8) . . ?
N3 C33 H33A 110.3 . . ?
N3 C33 H33B 110.3 . . ?
C32 C33 H33A 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
N4 C34 H34A 110.0 . . ?
N4 C34 H34B 110.0 . . ?
N4 C34 C35 108.5(7) . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
N3 C35 C34 107.9(7) . . ?
N3 C35 H35A 110.1 . . ?
N3 C35 H35B 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
N3 C36 H36A 109.3 . . ?
N3 C36 H36B 109.3 . . ?
N3 C36 C37 111.5(7) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C38 C37 C36 117.9(8) . . ?
C42 C37 C36 121.0(8) . . ?
C42 C37 C38 121.0(8) . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.1(9) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C44 122.0(9) . . ?
C40 C39 C38 117.4(8) . . ?
C40 C39 C44 120.5(9) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(9) . . ?
C41 C40 H40 119.7 . . ?
O8 C41 C42 113.5(7) . . ?
C40 C41 O8 124.7(8) . . ?
C40 C41 C42 121.8(8) . . ?
O7 C42 C37 124.7(8) . . ?
O7 C42 C41 118.4(7) . . ?
C37 C42 C41 117.0(8) . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O3 C1 C2 -132.6(7) . . . . ?
Ni1 O3 C1 C6 47.9(9) . . . . ?
Ni1 O14 C20 C15 50.9(10) . . . . ?
Ni1 O14 C20 C19 -131.5(7) . . . . ?
Ni1 N1 C7 C6 53.9(8) . . . . ?
Ni1 N1 C10 C11 48.6(8) . . . . ?
Ni1 N1 C12 C13 -43.5(8) . . . . ?
Ni1 N2 C11 C10 -43.0(8) . . . . ?
Ni1 N2 C13 C12 46.4(8) . . . . ?
Ni1 N2 C14 C15 51.8(9) . . . . ?
Ni2 O5 C23 C24 -139.0(7) . . . . ?
Ni2 O5 C23 C28 43.9(11) . . . . ?
Ni2 O7 C42 C37 46.3(11) . . . . ?
Ni2 O7 C42 C41 -134.4(7) . . . . ?
Ni2 N3 C33 C32 51.5(8) . . . . ?
Ni2 N3 C35 C34 -39.4(8) . . . . ?
Ni2 N3 C36 C37 53.5(9) . . . . ?
Ni2 N4 C31 C28 53.3(9) . . . . ?
Ni2 N4 C32 C33 -39.7(8) . . . . ?
Ni2 N4 C34 C35 50.2(8) . . . . ?
Ni3 O3 C1 C2 9.1(9) . . . . ?
Ni3 O3 C1 C6 -170.4(6) . . . . ?
Ni3 O13 C2 C1 -0.1(9) . . . . ?
Ni3 O13 C2 C3 178.6(7) . . . . ?
Ni3 O7 C42 C37 -165.4(7) . . . . ?
Ni3 O7 C42 C41 14.0(10) . . . . ?
Ni3 O8 C41 C40 164.2(8) . . . . ?
Ni3 O8 C41 C42 -12.9(10) . . . . ?
Ni4 O4 C19 C18 177.9(8) . . . . ?
Ni4 O4 C19 C20 -2.0(10) . . . . ?
Ni4 O5 C23 C24 18.4(10) . . . . ?
Ni4 O5 C23 C28 -158.8(7) . . . . ?
Ni4 O6 C24 C23 -18.4(9) . . . . ?
Ni4 O6 C24 C25 160.2(8) . . . . ?
Ni4 O14 C20 C15 -169.5(7) . . . . ?
Ni4 O14 C20 C19 8.0(11) . . . . ?
O3 C1 C2 O13 -5.9(11) . . . . ?
O3 C1 C2 C3 175.4(8) . . . . ?
O3 C1 C6 C5 -175.5(8) . . . . ?
O3 C1 C6 C7 6.1(12) . . . . ?
O13 C2 C3 C4 -177.4(9) . . . . ?
O4 C19 C20 O14 -3.8(12) . . . . ?
O4 C19 C20 C15 173.8(8) . . . . ?
O5 C23 C24 O6 1.1(12) . . . . ?
O5 C23 C24 C25 -177.5(9) . . . . ?
O5 C23 C28 C27 177.5(8) . . . . ?
O5 C23 C28 C31 4.5(14) . . . . ?
O6 C24 C25 C26 -178.0(9) . . . . ?
O8 C41 C42 O7 -0.3(12) . . . . ?
O8 C41 C42 C37 179.1(8) . . . . ?
N1 C10 C11 N2 -3.0(10) . . . . ?
N1 C12 C13 N2 -2.7(10) . . . . ?
N2 C14 C15 C16 117.9(10) . . . . ?
N2 C14 C15 C20 -63.9(11) . . . . ?
N3 C36 C37 C38 127.4(9) . . . . ?
N3 C36 C37 C42 -56.4(11) . . . . ?
N4 C32 C33 N3 -7.5(10) . . . . ?
N4 C34 C35 N3 -7.3(10) . . . . ?
C1 C2 C3 C4 1.3(15) . . . . ?
C1 C6 C7 N1 -64.1(11) . . . . ?
C2 C1 C6 C5 5.0(12) . . . . ?
C2 C1 C6 C7 -173.4(8) . . . . ?
C2 C3 C4 C5 2.6(15) . . . . ?
C2 C3 C4 C9 -176.4(10) . . . . ?
C3 C4 C5 C6 -2.6(16) . . . . ?
C4 C5 C6 C1 -1.3(14) . . . . ?
C4 C5 C6 C7 177.1(9) . . . . ?
C5 C6 C7 N1 117.6(9) . . . . ?
C6 C1 C2 O13 173.6(7) . . . . ?
C6 C1 C2 C3 -5.1(13) . . . . ?
C7 N1 C10 C11 173.6(7) . . . . ?
C7 N1 C12 C13 -169.8(7) . . . . ?
C8 O13 C2 C1 172.9(9) . . . . ?
C8 O13 C2 C3 -8.4(14) . . . . ?
C9 C4 C5 C6 176.4(10) . . . . ?
C10 N1 C7 C6 -64.5(9) . . . . ?
C10 N1 C12 C13 67.4(9) . . . . ?
C11 N2 C13 C12 -63.4(9) . . . . ?
C11 N2 C14 C15 171.0(8) . . . . ?
C12 N1 C7 C6 175.6(7) . . . . ?
C12 N1 C10 C11 -64.7(10) . . . . ?
C13 N2 C11 C10 66.8(9) . . . . ?
C13 N2 C14 C15 -68.8(9) . . . . ?
C14 N2 C11 C10 -169.1(8) . . . . ?
C14 N2 C13 C12 173.5(7) . . . . ?
C14 C15 C16 C17 176.8(9) . . . . ?
C14 C15 C20 O14 5.4(13) . . . . ?
C14 C15 C20 C19 -172.2(8) . . . . ?
C15 C16 C17 C18 -3.6(15) . . . . ?
C15 C16 C17 C21 174.6(9) . . . . ?
C16 C15 C20 O14 -176.3(8) . . . . ?
C16 C15 C20 C19 6.1(13) . . . . ?
C16 C17 C18 C19 3.7(15) . . . . ?
C17 C18 C19 O4 -178.8(9) . . . . ?
C17 C18 C19 C20 1.2(15) . . . . ?
C18 C19 C20 O14 176.2(9) . . . . ?
C18 C19 C20 C15 -6.1(14) . . . . ?
C20 C15 C16 C17 -1.4(15) . . . . ?
C21 C17 C18 C19 -174.5(10) . . . . ?
C22 O4 C19 C18 -4.5(15) . . . . ?
C22 O4 C19 C20 175.6(10) . . . . ?
C23 C24 C25 C26 0.4(16) . . . . ?
C23 C28 C31 N4 -56.8(12) . . . . ?
C24 C23 C28 C27 0.2(13) . . . . ?
C24 C23 C28 C31 -172.8(8) . . . . ?
C24 C25 C26 C27 -0.7(15) . . . . ?
C24 C25 C26 C30 175.2(10) . . . . ?
C25 C26 C27 C28 0.8(15) . . . . ?
C26 C27 C28 C23 -0.5(14) . . . . ?
C26 C27 C28 C31 172.4(9) . . . . ?
C27 C28 C31 N4 130.2(9) . . . . ?
C28 C23 C24 O6 178.5(8) . . . . ?
C28 C23 C24 C25 -0.2(14) . . . . ?
C29 O6 C24 C23 -172.3(9) . . . . ?
C29 O6 C24 C25 6.3(14) . . . . ?
C30 C26 C27 C28 -175.2(10) . . . . ?
C31 N4 C32 C33 -165.4(8) . . . . ?
C31 N4 C34 C35 178.1(7) . . . . ?
C32 N4 C31 C28 170.8(7) . . . . ?
C32 N4 C34 C35 -57.7(9) . . . . ?
C33 N3 C35 C34 68.3(9) . . . . ?
C33 N3 C36 C37 -64.6(9) . . . . ?
C34 N4 C31 C28 -67.0(10) . . . . ?
C34 N4 C32 C33 67.7(9) . . . . ?
C35 N3 C33 C32 -58.4(9) . . . . ?
C35 N3 C36 C37 173.2(7) . . . . ?
C36 N3 C33 C32 177.8(7) . . . . ?
C36 N3 C35 C34 -165.7(7) . . . . ?
C36 C37 C38 C39 176.4(9) . . . . ?
C36 C37 C42 O7 1.1(14) . . . . ?
C36 C37 C42 C41 -178.3(8) . . . . ?
C37 C38 C39 C40 2.3(15) . . . . ?
C37 C38 C39 C44 -176.0(10) . . . . ?
C38 C37 C42 O7 177.1(9) . . . . ?
C38 C37 C42 C41 -2.2(14) . . . . ?
C38 C39 C40 C41 -2.6(15) . . . . ?
C39 C40 C41 O8 -176.4(9) . . . . ?
C39 C40 C41 C42 0.6(15) . . . . ?
C40 C41 C42 O7 -177.5(8) . . . . ?
C40 C41 C42 C37 1.9(14) . . . . ?
C42 C37 C38 C39 0.2(15) . . . . ?
C43 O8 C41 C40 -9.3(14) . . . . ?
C43 O8 C41 C42 173.5(8) . . . . ?
C44 C39 C40 C41 175.7(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.171 0.394 0.122 21.7 7.7 ?
2 0.233 0.627 0.449 39.5 7.3 ?
3 0.500 -0.271 1.000 328.7 53.5 ?
4 0.767 0.127 0.551 39.5 8.0 ?
5 0.829 0.894 0.878 21.7 7.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56(2)
2 0.44(2)

