# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2123712'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-18
_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         'C18 H18 N2 Ni O3'
_chemical_formula_sum            'C18 H18 N2 Ni O3'
_chemical_formula_weight         369.05
_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'
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           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                   7.79520(10)
_cell_length_b                   18.6690(3)
_cell_length_c                   10.9834(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.3480(10)
_cell_angle_gamma                90
_cell_volume                     1593.80(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.245
_cell_measurement_theta_min      2.620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23716
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_min         2.620
_diffrn_ambient_temperature      296.15
_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                2664
_reflns_number_total             2871
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.145
_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)+(0.0364P)²+0.9555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0807
_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 Ternary CH refined with riding coordinates:
 C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C24(H24), C26(H26), C27(H27),
 C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
2.e Idealised tetrahedral OH refined as rotating group:
 O41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C12 C 0.7211(3) 0.43819(12) 0.2026(2) 0.0401(5) Uani 1 1 d . . . . .
C13 C 0.8637(3) 0.39193(14) 0.2061(3) 0.0509(6) Uani 1 1 d . . . . .
H13 H 0.966534 0.406201 0.247486 0.061 Uiso 1 1 calc R . . . .
C14 C 0.8550(4) 0.32636(15) 0.1500(3) 0.0606(7) Uani 1 1 d . . . . .
H14 H 0.951356 0.296875 0.153432 0.073 Uiso 1 1 calc R . . . .
C15 C 0.7048(4) 0.30405(16) 0.0888(3) 0.0648(8) Uani 1 1 d . . . . .
H15 H 0.699720 0.259733 0.050012 0.078 Uiso 1 1 calc R . . . .
C16 C 0.5628(4) 0.34679(15) 0.0847(2) 0.0550(7) Uani 1 1 d . . . . .
H16 H 0.461579 0.330790 0.043220 0.066 Uiso 1 1 calc R . . . .
C17 C 0.5646(3) 0.41462(13) 0.1416(2) 0.0406(5) Uani 1 1 d . . . . .
C18 C 0.4121(3) 0.46017(13) 0.1320(2) 0.0421(5) Uani 1 1 d . . . . .
C20 C 0.2632(3) 0.56932(14) 0.1813(2) 0.0482(6) Uani 1 1 d . . . . .
H20A H 0.204057 0.562845 0.101139 0.058 Uiso 1 1 calc R . . . .
H20B H 0.309641 0.617540 0.185668 0.058 Uiso 1 1 calc R . . . .
C21 C 0.1368(3) 0.55974(13) 0.2785(3) 0.0495(6) Uani 1 1 d . . . . .
H21 H 0.056613 0.521102 0.253448 0.059 Uiso 1 1 calc R . . . .
C22 C 0.2294(3) 0.54041(14) 0.4005(3) 0.0501(6) Uani 1 1 d . . . . .
H22A H 0.157010 0.552730 0.465462 0.060 Uiso 1 1 calc R . . . .
H22B H 0.249008 0.489110 0.403602 0.060 Uiso 1 1 calc R . . . .
C24 C 0.4178(3) 0.62033(13) 0.5128(2) 0.0461(6) Uani 1 1 d . . . . .
H24 H 0.326102 0.625309 0.561676 0.055 Uiso 1 1 calc R . . . .
C25 C 0.5690(3) 0.66038(13) 0.5473(2) 0.0467(6) Uani 1 1 d . . . . .
C26 C 0.5644(5) 0.71236(17) 0.6405(2) 0.0653(8) Uani 1 1 d . . . . .
H26 H 0.464432 0.717897 0.680630 0.078 Uiso 1 1 calc R . . . .
C27 C 0.7025(6) 0.75440(18) 0.6727(3) 0.0793(11) Uani 1 1 d . . . . .
H27 H 0.695930 0.788951 0.733193 0.095 Uiso 1 1 calc R . . . .
C28 C 0.8540(5) 0.74556(16) 0.6149(3) 0.0724(9) Uani 1 1 d . . . . .
H28 H 0.948400 0.774541 0.636654 0.087 Uiso 1 1 calc R . . . .
C29 C 0.8651(4) 0.69453(14) 0.5262(2) 0.0556(7) Uani 1 1 d . . . . .
H29 H 0.967668 0.688986 0.489155 0.067 Uiso 1 1 calc R . . . .
C30 C 0.7242(3) 0.65040(12) 0.4903(2) 0.0402(5) Uani 1 1 d . . . . .
C31 C 0.2641(4) 0.43817(18) 0.0426(3) 0.0642(8) Uani 1 1 d . . . . .
H31A H 0.172672 0.472486 0.044796 0.096 Uiso 1 1 calc GR . . . .
H31B H 0.223090 0.391804 0.064601 0.096 Uiso 1 1 calc GR . . . .
H31C H 0.302691 0.436266 -0.038295 0.096 Uiso 1 1 calc GR . . . .
N19 N 0.4052(2) 0.51697(11) 0.19864(17) 0.0397(4) Uani 1 1 d . . . . .
N23 N 0.3955(2) 0.57793(10) 0.42079(17) 0.0391(4) Uani 1 1 d . . . . .
Ni1 Ni 0.56793(3) 0.54968(2) 0.32102(3) 0.03371(11) Uani 1 1 d . . . . .
O11 O 0.7431(2) 0.50079(9) 0.25627(17) 0.0495(4) Uani 1 1 d . . . . .
O31 O 0.74132(19) 0.60120(8) 0.40655(14) 0.0402(4) Uani 1 1 d . . . . .
O41 O 0.0444(2) 0.62413(11) 0.2837(2) 0.0653(5) Uani 1 1 d . . . . .
H41 H -0.047405 0.616526 0.313175 0.098 Uiso 1 1 calc GR . . . .


_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
C12 C13 1.406(3) . ?
C12 C17 1.416(3) . ?
C12 O11 1.314(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.411(3) . ?
C17 C18 1.459(3) . ?
C18 C31 1.514(4) . ?
C18 N19 1.292(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.518(4) . ?
C20 N19 1.478(3) . ?
C21 H21 0.9800 . ?
C21 C22 1.517(4) . ?
C21 O41 1.405(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 N23 1.474(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.423(4) . ?
C24 N23 1.285(3) . ?
C25 C26 1.413(4) . ?
C25 C30 1.416(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.357(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.405(4) . ?
C30 O31 1.314(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N19 Ni1 1.8789(19) . ?
N23 Ni1 1.8733(18) . ?
Ni1 O11 1.8303(15) . ?
Ni1 O31 1.8552(15) . ?
O41 H41 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 C12 C17 118.2(2) . . ?
O11 C12 C13 117.2(2) . . ?
O11 C12 C17 124.5(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C18 121.4(2) . . ?
C16 C17 C12 117.9(2) . . ?
C16 C17 C18 120.7(2) . . ?
C17 C18 C31 117.7(2) . . ?
N19 C18 C17 120.4(2) . . ?
N19 C18 C31 121.9(2) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
N19 C20 H20A 109.5 . . ?
N19 C20 H20B 109.5 . . ?
N19 C20 C21 110.6(2) . . ?
C20 C21 H21 108.9 . . ?
C22 C21 C20 111.0(2) . . ?
C22 C21 H21 108.9 . . ?
O41 C21 C20 106.9(2) . . ?
O41 C21 H21 108.9 . . ?
O41 C21 C22 112.2(2) . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N23 C22 C21 112.0(2) . . ?
N23 C22 H22A 109.2 . . ?
N23 C22 H22B 109.2 . . ?
C25 C24 H24 116.8 . . ?
N23 C24 H24 116.8 . . ?
N23 C24 C25 126.3(2) . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 C30 118.7(3) . . ?
C30 C25 C24 122.1(2) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.1(3) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 118.3(2) . . ?
O31 C30 C25 122.5(2) . . ?
O31 C30 C29 119.2(2) . . ?
C18 C31 H31A 109.5 . . ?
C18 C31 H31B 109.5 . . ?
C18 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 N19 C20 122.2(2) . . ?
C18 N19 Ni1 128.12(17) . . ?
C20 N19 Ni1 109.61(16) . . ?
C22 N23 Ni1 116.03(16) . . ?
C24 N23 C22 118.4(2) . . ?
C24 N23 Ni1 124.99(17) . . ?
N23 Ni1 N19 91.98(8) . . ?
O11 Ni1 N19 92.46(8) . . ?
O11 Ni1 N23 163.17(8) . . ?
O11 Ni1 O31 85.36(7) . . ?
O31 Ni1 N19 163.17(8) . . ?
O31 Ni1 N23 94.90(8) . . ?
C12 O11 Ni1 122.82(14) . . ?
C30 O31 Ni1 127.46(15) . . ?
C21 O41 H41 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O41 H41 O31 0.8200 2.0300 2.841(2) 173.00 1_455
_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_2
_database_code_depnum_ccdc_archive 'CCDC 2123713'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-18
_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         'C40 H48 N4 Ni4 O12, 2(C H4 O),8[CH4O]'
_chemical_formula_sum            'C42 H56 N4 Ni4 O14'
_chemical_formula_weight         1075.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.9223(4)
_cell_length_b                   9.1624(2)
_cell_length_c                   19.5220(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.2650(10)
_cell_angle_gamma                90
_cell_volume                     2641.41(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4792
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.365
_cell_measurement_theta_min      1.379
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38016
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         2.616
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_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                3984
_reflns_number_total             4786
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.048
_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)+(0.0545P)²+2.2089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1047
_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, All O(H,H) groups
2.a Rotating group:
 O71(H71A,H71B)
2.b Ternary CH refined with riding coordinates:
 C21(H21)
2.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B)
2.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C24(H24), C26(H26), C27(H27), C28(H28)
2.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C52(H52A,H52B,H52C), C62(H62A,H62B,H62C), C72(H72A,H72B,
 H72C)
2.f Idealised tetrahedral OH refined as rotating group:
 O81(H81)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C12 C 0.1858(2) 0.3304(4) 0.50004(18) 0.0487(8) Uani 1 1 d . . . . .
C13 C 0.1596(2) 0.1817(4) 0.4983(2) 0.0613(9) Uani 1 1 d . . . . .
H13 H 0.185491 0.117750 0.469799 0.074 Uiso 1 1 calc R . . . .
C14 C 0.0973(2) 0.1289(4) 0.5374(3) 0.0749(13) Uani 1 1 d . . . . .
H14 H 0.080599 0.031155 0.533936 0.090 Uiso 1 1 calc R . . . .
C15 C 0.0596(3) 0.2191(5) 0.5814(3) 0.0831(14) Uani 1 1 d . . . . .
H15 H 0.019885 0.181905 0.609686 0.100 Uiso 1 1 calc R . . . .
C16 C 0.0809(3) 0.3647(5) 0.5833(3) 0.0744(12) Uani 1 1 d . . . . .
H16 H 0.053571 0.426068 0.612097 0.089 Uiso 1 1 calc R . . . .
C17 C 0.1431(2) 0.4243(4) 0.5430(2) 0.0544(8) Uani 1 1 d . . . . .
C18 C 0.1611(2) 0.5829(4) 0.54905(19) 0.0544(8) Uani 1 1 d . . . . .
C20 C 0.2509(2) 0.7981(4) 0.5348(2) 0.0588(9) Uani 1 1 d . . . . .
H20A H 0.222486 0.840341 0.571824 0.071 Uiso 1 1 calc R . . . .
H20B H 0.227777 0.847610 0.491954 0.071 Uiso 1 1 calc R . . . .
C21 C 0.3529(2) 0.8156(3) 0.55018(18) 0.0508(8) Uani 1 1 d . . . . .
H21 H 0.368202 0.919232 0.547282 0.061 Uiso 1 1 calc R . . . .
C22 C 0.3832(2) 0.7620(4) 0.62406(19) 0.0606(9) Uani 1 1 d . . . . .
H22A H 0.379623 0.842069 0.656038 0.073 Uiso 1 1 calc R . . . .
H22B H 0.342323 0.685961 0.634975 0.073 Uiso 1 1 calc R . . . .
C24 C 0.5233(3) 0.7007(4) 0.69274(18) 0.0582(9) Uani 1 1 d . . . . .
H24 H 0.500315 0.748053 0.728612 0.070 Uiso 1 1 calc R . . . .
C25 C 0.6101(2) 0.6294(4) 0.70997(17) 0.0547(8) Uani 1 1 d . . . . .
C26 C 0.6571(3) 0.6452(5) 0.7772(2) 0.0719(11) Uani 1 1 d . . . . .
H26 H 0.632090 0.703039 0.808728 0.086 Uiso 1 1 calc R . . . .
C27 C 0.7380(3) 0.5787(6) 0.7976(2) 0.0820(13) Uani 1 1 d . . . . .
H27 H 0.767980 0.592944 0.842307 0.098 Uiso 1 1 calc R . . . .
C28 C 0.7762(3) 0.4892(5) 0.7518(2) 0.0736(11) Uani 1 1 d . . . . .
H28 H 0.831182 0.442750 0.765907 0.088 Uiso 1 1 calc R . . . .
C29 C 0.7319(2) 0.4703(4) 0.68561(19) 0.0548(8) Uani 1 1 d . . . . .
C30 C 0.6481(2) 0.5389(3) 0.66311(17) 0.0468(7) Uani 1 1 d . . . . .
C31 C 0.0913(3) 0.6759(5) 0.5793(3) 0.0905(15) Uani 1 1 d . . . . .
H31A H 0.108964 0.685727 0.628356 0.136 Uiso 1 1 calc GR . . . .
H31B H 0.033073 0.629744 0.570393 0.136 Uiso 1 1 calc GR . . . .
H31C H 0.088138 0.770759 0.558188 0.136 Uiso 1 1 calc GR . . . .
C52 C 0.4150(2) 0.3741(4) 0.59290(18) 0.0531(8) Uani 1 1 d . . . . .
H52A H 0.372737 0.424446 0.617207 0.080 Uiso 1 1 calc GR . . . .
H52B H 0.471532 0.362853 0.622788 0.080 Uiso 1 1 calc GR . . . .
H52C H 0.391250 0.279662 0.578808 0.080 Uiso 1 1 calc GR . . . .
C62 C 0.8550(3) 0.3482(8) 0.6462(3) 0.124(2) Uani 1 1 d . . . . .
H62A H 0.890305 0.435231 0.656112 0.186 Uiso 1 1 calc GR . . . .
H62B H 0.870322 0.303423 0.604997 0.186 Uiso 1 1 calc GR . . . .
H62C H 0.867544 0.281436 0.684301 0.186 Uiso 1 1 calc GR . . . .
C72 C 0.5995(5) 0.1001(7) 0.6610(3) 0.135(3) Uani 1 1 d . . . . .
H72A H 0.622516 0.022589 0.691634 0.202 Uiso 1 1 calc GR . . . .
H72B H 0.536244 0.113976 0.663447 0.202 Uiso 1 1 calc GR . . . .
H72C H 0.631786 0.188550 0.674425 0.202 Uiso 1 1 calc GR . . . .
N19 N 0.23076(18) 0.6410(3) 0.52868(15) 0.0499(7) Uani 1 1 d . . . . .
N23 N 0.47533(19) 0.7051(3) 0.63352(14) 0.0501(7) Uani 1 1 d . . . . .
Ni1 Ni 0.32041(3) 0.54941(4) 0.47428(2) 0.04176(13) Uani 1 1 d . . . . .
Ni2 Ni 0.51174(2) 0.63582(4) 0.54496(2) 0.03822(13) Uani 1 1 d . . . . .
O11 O 0.24562(15) 0.3696(2) 0.46136(13) 0.0532(6) Uani 1 1 d . . . . .
O31 O 0.60900(14) 0.5130(2) 0.59999(11) 0.0454(5) Uani 1 1 d . . . . .
O41 O 0.39398(14) 0.7367(2) 0.50013(11) 0.0442(5) Uani 1 1 d . . . . .
O51 O 0.42883(13) 0.45527(19) 0.53401(10) 0.0367(4) Uani 1 1 d . . . . .
O61 O 0.76181(16) 0.3843(3) 0.63633(13) 0.0610(6) Uani 1 1 d . . . . .
O71 O 0.60279(16) 0.8073(2) 0.53997(14) 0.0601(6) Uani 1 1 d . . . . .
H71A H 0.658930 0.775832 0.546343 0.090 Uiso 1 1 d GR . . . .
H71B H 0.601588 0.867703 0.574700 0.090 Uiso 1 1 d GR . . . .
O81 O 0.6100(4) 0.0670(3) 0.59879(18) 0.1320(18) Uani 1 1 d . . . . .
H81 H 0.607738 0.141377 0.575242 0.198 Uiso 1 1 calc GR . . . .


_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
C12 C13 1.416(5) . ?
C12 C17 1.415(5) . ?
C12 O11 1.300(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.411(5) . ?
C17 C18 1.479(5) . ?
C18 C31 1.528(5) . ?
C18 N19 1.281(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.517(5) . ?
C20 N19 1.472(4) . ?
C21 H21 0.9800 . ?
C21 C22 1.529(5) . ?
C21 O41 1.423(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 N23 1.456(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.447(5) . ?
C24 N23 1.270(4) . ?
C25 C26 1.403(5) . ?
C25 C30 1.413(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(5) . ?
C29 C30 1.411(5) . ?
C29 O61 1.367(4) . ?
C30 O31 1.307(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 O51 1.409(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 O61 1.415(5) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 O81 1.283(6) . ?
N19 Ni1 2.008(3) . y
N23 Ni2 1.989(2) . y
Ni1 O11 1.985(2) . y
Ni1 O31 1.995(2) 3_666 y
Ni1 O41 2.061(2) . y
Ni1 O51 2.044(2) . y
Ni1 O61 2.403(2) 3_666 y
Ni2 O31 2.019(2) . y
Ni2 O41 2.066(2) . y
Ni2 O51 2.0622(18) 3_666 y
Ni2 O51 2.0583(19) . y
Ni2 O71 2.089(2) . y
O71 H71A 0.8778 . ?
O71 H71B 0.8772 . ?
O81 H81 0.8200 . ?

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
C17 C12 C13 116.9(3) . . ?
O11 C12 C13 117.6(3) . . ?
O11 C12 C17 125.5(3) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(4) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.1(4) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C18 123.6(3) . . ?
C16 C17 C12 118.9(3) . . ?
C16 C17 C18 117.5(3) . . ?
C17 C18 C31 117.0(3) . . ?
N19 C18 C17 122.0(3) . . ?
N19 C18 C31 121.1(3) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
N19 C20 H20A 110.1 . . ?
N19 C20 H20B 110.1 . . ?
N19 C20 C21 107.9(3) . . ?
C20 C21 H21 109.0 . . ?
C20 C21 C22 107.8(3) . . ?
C22 C21 H21 109.0 . . ?
O41 C21 C20 109.2(3) . . ?
O41 C21 H21 109.0 . . ?
O41 C21 C22 112.7(3) . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
N23 C22 C21 112.4(3) . . ?
N23 C22 H22A 109.1 . . ?
N23 C22 H22B 109.1 . . ?
C25 C24 H24 116.8 . . ?
N23 C24 H24 116.8 . . ?
N23 C24 C25 126.5(3) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 C30 118.2(4) . . ?
C30 C25 C24 123.0(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.1(4) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 121.4(4) . . ?
O61 C29 C28 124.9(4) . . ?
O61 C29 C30 113.7(3) . . ?
C29 C30 C25 118.7(3) . . ?
O31 C30 C25 123.4(3) . . ?
O31 C30 C29 117.9(3) . . ?
C18 C31 H31A 109.5 . . ?
C18 C31 H31B 109.5 . . ?
C18 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O51 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
O51 C52 H52C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O61 C62 H62A 109.5 . . ?
O61 C62 H62B 109.5 . . ?
O61 C62 H62C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O81 C72 H72A 109.5 . . ?
O81 C72 H72B 109.5 . . ?
O81 C72 H72C 109.5 . . ?
C18 N19 C20 123.2(3) . . ?
C18 N19 Ni1 128.5(2) . . ?
C20 N19 Ni1 107.9(2) . . ?
C22 N23 Ni2 112.0(2) . . ?
C24 N23 C22 121.7(3) . . ?
C24 N23 Ni2 126.3(2) . . ?
N19 Ni1 O41 83.93(9) . . y
N19 Ni1 O51 114.05(10) . . y
N19 Ni1 O61 94.40(10) . 3_666 y
O11 Ni1 N19 90.52(10) . . y
O11 Ni1 O31 90.89(9) . 3_666 y
O11 Ni1 O41 172.80(9) . . y
O11 Ni1 O51 96.13(9) . . y
O11 Ni1 O61 83.71(10) . 3_666 y
O31 Ni1 N19 165.06(10) 3_666 . y
O31 Ni1 O41 95.66(8) 3_666 . y
O31 Ni1 O51 80.57(8) 3_666 . y
O31 Ni1 O61 70.98(8) 3_666 3_666 y
O41 Ni1 O61 101.24(9) . 3_666 y
O51 Ni1 O41 82.04(8) . . y
O51 Ni1 O61 151.54(8) . 3_666 y
N23 Ni2 O31 88.89(10) . . y
N23 Ni2 O41 84.45(10) . . y
N23 Ni2 O51 168.35(10) . 3_666 y
N23 Ni2 O51 96.41(10) . . y
N23 Ni2 O71 93.50(10) . . y
O31 Ni2 O41 167.79(9) . . y
O31 Ni2 O51 89.02(8) . . y
O31 Ni2 O51 79.56(8) . 3_666 y
O31 Ni2 O71 91.22(10) . . y
O41 Ni2 O71 99.38(9) . . y
O51 Ni2 O41 107.19(8) 3_666 . y
O51 Ni2 O41 81.59(8) . . y
O51 Ni2 O51 85.05(8) . 3_666 y
O51 Ni2 O71 170.09(8) . . y
O51 Ni2 O71 85.25(8) 3_666 . y
C12 O11 Ni1 125.2(2) . . ?
C30 O31 Ni1 121.8(2) . 3_666 ?
C30 O31 Ni2 126.1(2) . . ?
Ni1 O31 Ni2 100.80(9) 3_666 . ?
C21 O41 Ni1 108.93(17) . . ?
C21 O41 Ni2 111.13(19) . . ?
Ni1 O41 Ni2 97.00(8) . . ?
C52 O51 Ni1 119.42(19) . . ?
C52 O51 Ni2 121.70(17) . 3_666 ?
C52 O51 Ni2 119.73(19) . . ?
Ni1 O51 Ni2 97.74(8) . . ?
Ni1 O51 Ni2 97.73(8) . 3_666 ?
Ni2 O51 Ni2 94.95(8) . 3_666 ?
C29 O61 C62 116.9(3) . . ?
C29 O61 Ni1 108.09(19) . 3_666 ?
C62 O61 Ni1 123.1(3) . 3_666 ?
Ni2 O71 H71A 111.1 . . ?
Ni2 O71 H71B 110.7 . . ?
H71A O71 H71B 102.9 . . ?
C72 O81 H81 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A


O71 H71A O11 0.8800 1.9700 2.786(3) 154.00 3_666
O71 H71B O81 0.8800 1.8900 2.638(4) 143.00 1_565
O81 H81 O41 0.8200 1.8400 2.633(4) 161.00 3_666

_smtbx_masks_special_details     
;
A solvent mask was calculated and 268 electrons were 
found in a volume of 556Å³ in 1 void per unit cell. 
This is consistent with the presence of 8[CH4O] per Formula Unit 
which account for 288 electrons per unit cell.
;
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 0.000 -0.137 0.250 278.4 133.7 '8 MeOH'
2 0.000 -0.567 0.750 278.4 133.7 '8 MeOH'

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2123714'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-24
_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         'C56.4 H58.81 N10 Ni6 O16, 23[CH4O]'
_chemical_formula_sum            'C56.40 H58.81 N10 Ni6 O16'
_chemical_formula_weight         1485.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   28.199(4)
_cell_length_b                   15.467(2)
_cell_length_c                   17.513(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.674(5)
_cell_angle_gamma                90
_cell_volume                     7529.7(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3053
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35077
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.465
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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                7120
_reflns_number_total             12824
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         12824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      0.974
_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)+(0.0771P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H58)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(1)
 Sof(H118)=1-FVAR(2)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(2)
 Fixed Sof: H84(0.75) H24(0.75) H18(0.25) H78(0.25) C91(0.75) H91A(0.75)
 H91B(0.75) H91C(0.75) C31(0.75) H31A(0.75) H31B(0.75) H31C(0.75) C8(0.25)
 H8A(0.25) H8B(0.25) H8C(0.25) C32(0.25) H32A(0.25) H32B(0.25) H32C(0.25)
 Fixed Uiso: C8(0.1) C32(0.1) C2(0.1) C7(0.1)
3.a Ternary CH refined with riding coordinates:
 C121(H121), C61(H61), C21(H21), C81(H81)
3.b Secondary CH2 refined with riding coordinates:
 N63(H63A,H63B), N123(H12A,H12B), C62(H62A,H62B), C122(H12C,H12D), C22(H22A,
 H22B), C60(H60A,H60B), C120(H12E,H12F), C82(H82A,H82B), C20(H20A,H20B),
 C80(H80A,H80B)
3.c Aromatic/amide H refined with riding coordinates:
 C89(H89), C84(H84), C118(H118), C58(H58), C86(H86), C29(H29), C24(H24),
 C113(H113), C88(H88), C18(H18), C87(H87), C116(H116), C56(H56), C26(H26),
 C53(H53), C115(H115), C54(H54), C28(H28), C27(H27), C55(H55), C73(H73),
 C114(H114), C78(H78), C74(H74), C76(H76), C75(H75), C13(H13), C16(H16),
 C15(H15), C14(H14)
3.d Idealised Me refined as rotating group:
 C91(H91A,H91B,H91C), C31(H31A,H31B,H31C), C8(H8A,H8B,H8C), C32(H32A,H32B,
 H32C), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni6 Ni 0.76458(2) 0.56327(4) 0.27932(4) 0.0417(2) Uani 1 1 d . . . . .
Ni5 Ni 0.68947(2) 0.43877(4) 0.30877(4) 0.0434(2) Uani 1 1 d . . . . .
Ni2 Ni 0.79342(2) 0.43348(4) 0.42220(4) 0.0418(2) Uani 1 1 d . . . . .
Ni3 Ni 0.72648(2) 0.57672(4) 0.44120(4) 0.0466(2) Uani 1 1 d . . . . .
Ni1 Ni 0.90938(2) 0.48592(5) 0.47028(4) 0.0494(2) Uani 1 1 d . . . . .
Ni4 Ni 0.57421(3) 0.51083(5) 0.26065(5) 0.0582(2) Uani 1 1 d . . . . .
O91 O 0.76234(11) 0.42785(18) 0.30241(19) 0.0367(8) Uani 1 1 d . . . . .
O121 O 0.69884(11) 0.57019(18) 0.32271(19) 0.0409(9) Uani 1 1 d . . . . .
O61 O 0.79124(11) 0.56396(19) 0.39842(19) 0.0400(8) Uani 1 1 d . . . . .
O31 O 0.72036(12) 0.44058(19) 0.42907(19) 0.0416(9) Uani 1 1 d . . . . .
O41 O 0.86439(12) 0.4102(2) 0.4193(2) 0.0503(10) Uani 1 1 d . . . . .
O111 O 0.82644(13) 0.5709(2) 0.2418(2) 0.0512(10) Uani 1 1 d . . . . .
O141 O 0.67309(14) 0.4462(2) 0.1869(2) 0.0568(11) Uani 1 1 d . . . . .
O131 O 0.81114(15) 0.4509(3) 0.5422(2) 0.0602(11) Uani 1 1 d . . . . .
O142 O 0.73274(14) 0.5286(2) 0.1645(2) 0.0603(11) Uani 1 1 d . . . . .
O11 O 0.95112(13) 0.5678(2) 0.5162(2) 0.0603(11) Uani 1 1 d . . . . .
O101 O 0.61717(12) 0.4328(2) 0.3139(2) 0.0571(10) Uani 1 1 d . . . . .
O51 O 0.66638(14) 0.6011(2) 0.4773(2) 0.0639(11) Uani 1 1 d . . . . .
N83 N 0.68203(16) 0.3105(3) 0.3025(3) 0.0519(12) Uani 1 1 d . . . . .
O132 O 0.75842(16) 0.5512(3) 0.5590(2) 0.0663(12) Uani 1 1 d . . . . .
N144 N 0.69820(19) 0.4781(3) 0.1404(3) 0.0544(13) Uani 1 1 d . . . . .
N119 N 0.74808(16) 0.6853(3) 0.2475(3) 0.0494(12) Uani 1 1 d . . . . .
N59 N 0.74922(17) 0.6983(3) 0.4612(3) 0.0512(12) Uani 1 1 d . . . . .
O143 O 0.68873(18) 0.4598(3) 0.0716(3) 0.0805(14) Uani 1 1 d . . . . .
N23 N 0.79272(17) 0.3061(3) 0.4391(3) 0.0501(12) Uani 1 1 d . . . . .
N63 N 0.89287(15) 0.5659(3) 0.3873(3) 0.0527(12) Uani 1 1 d . . . . .
H63A H 0.919819 0.580930 0.370539 0.063 Uiso 1 1 calc R . . . .
H63B H 0.874412 0.538490 0.348573 0.063 Uiso 1 1 calc R . . . .
N134 N 0.7906(2) 0.4965(3) 0.5862(3) 0.0641(15) Uani 1 1 d . . . . .
O71 O 0.53536(15) 0.5945(3) 0.2122(3) 0.0801(14) Uani 1 1 d . . . . .
N19 N 0.92481(15) 0.4032(3) 0.5464(3) 0.0518(12) Uani 1 1 d . . . . .
N123 N 0.59890(16) 0.5962(3) 0.3348(3) 0.0584(13) Uani 1 1 d . . . . .
H12A H 0.574065 0.620178 0.352170 0.070 Uiso 1 1 calc R . . . .
H12B H 0.616546 0.569354 0.374686 0.070 Uiso 1 1 calc R . . . .
C90 C 0.77821(19) 0.3627(3) 0.2607(3) 0.0426(13) Uani 1 1 d . . . . .
C121 C 0.67063(17) 0.6345(3) 0.2773(3) 0.0458(14) Uani 1 1 d . . . . .
H121 H 0.658625 0.609556 0.226262 0.055 Uiso 1 1 calc R . . . .
O133 O 0.8011(2) 0.4890(3) 0.6572(3) 0.1042(19) Uani 1 1 d . . . . .
C61 C 0.82324(18) 0.6282(3) 0.4378(3) 0.0447(14) Uani 1 1 d . . . . .
H61 H 0.833441 0.608592 0.491300 0.054 Uiso 1 1 calc R . . . .
C62 C 0.86806(19) 0.6451(3) 0.4032(3) 0.0501(15) Uani 1 1 d . . . . .
H62A H 0.859265 0.677185 0.355367 0.060 Uiso 1 1 calc R . . . .
H62B H 0.889919 0.680686 0.438705 0.060 Uiso 1 1 calc R . . . .
C89 C 0.8210(2) 0.3734(4) 0.2325(3) 0.0555(16) Uani 1 1 d . . . . .
H89 H 0.837096 0.426063 0.239561 0.067 Uiso 1 1 calc R . . . .
N79 N 0.54913(19) 0.4226(3) 0.1959(3) 0.0759(16) Uani 1 1 d . . . . .
C122 C 0.62811(19) 0.6662(3) 0.3108(3) 0.0581(16) Uani 1 1 d . . . . .
H12C H 0.639478 0.702579 0.355190 0.070 Uiso 1 1 calc R . . . .
H12D H 0.608052 0.701502 0.272416 0.070 Uiso 1 1 calc R . . . .
C85 C 0.75480(19) 0.2820(3) 0.2496(3) 0.0485(14) Uani 1 1 d . . . . .
C30 C 0.7013(2) 0.3837(4) 0.4766(3) 0.0517(15) Uani 1 1 d . . . . .
C84 C 0.7097(2) 0.2592(4) 0.2746(3) 0.0561(16) Uani 1 1 d . . . . .
H84 H 0.700293 0.201511 0.269558 0.067 Uiso 0.75 1 calc R . P A 1
C22 C 0.8359(2) 0.2641(4) 0.4189(4) 0.0620(17) Uani 1 1 d . . . . .
H22A H 0.830922 0.251456 0.363912 0.074 Uiso 1 1 calc R . . . .
H22B H 0.841875 0.210044 0.447007 0.074 Uiso 1 1 calc R . . . .
C118 C 0.7716(2) 0.7347(4) 0.2092(3) 0.0570(16) Uani 1 1 d . . . . .
H118 H 0.757471 0.787310 0.192832 0.068 Uiso 0.820(11) 1 calc R . P B 1
C112 C 0.8427(2) 0.6359(4) 0.2063(3) 0.0522(15) Uani 1 1 d . . . . .
C117 C 0.8182(2) 0.7168(4) 0.1887(3) 0.0542(16) Uani 1 1 d . . . . .
C17 C 0.9791(2) 0.4901(4) 0.6343(4) 0.0606(17) Uani 1 1 d . . . . .
C60 C 0.7960(2) 0.7125(3) 0.4405(3) 0.0534(15) Uani 1 1 d . . . . .
H60A H 0.814451 0.750961 0.478003 0.064 Uiso 1 1 calc R . . . .
H60B H 0.792253 0.740264 0.390149 0.064 Uiso 1 1 calc R . . . .
C52 C 0.6535(2) 0.6732(4) 0.5084(3) 0.0586(16) Uani 1 1 d . . . . .
C58 C 0.7272(2) 0.7580(4) 0.4945(3) 0.0603(17) Uani 1 1 d . . . . .
H58 H 0.743108 0.810449 0.504428 0.072 Uiso 0.777(11) 1 calc R . P C 1
C86 C 0.7760(2) 0.2170(4) 0.2114(3) 0.0623(17) Uani 1 1 d . . . . .
H86 H 0.760460 0.163985 0.203424 0.075 Uiso 1 1 calc R . . . .
C57 C 0.6816(2) 0.7510(4) 0.5169(3) 0.0600(17) Uani 1 1 d . . . . .
C120 C 0.7024(2) 0.7125(3) 0.2656(3) 0.0561(16) Uani 1 1 d . . . . .
H12E H 0.685916 0.748116 0.223827 0.067 Uiso 1 1 calc R . . . .
H12F H 0.707607 0.747144 0.312434 0.067 Uiso 1 1 calc R . . . .
C21 C 0.8783(2) 0.3236(3) 0.4398(3) 0.0563(16) Uani 1 1 d . . . . .
H21 H 0.903808 0.305965 0.411342 0.068 Uiso 1 1 calc R . . . .
C29 C 0.6603(2) 0.4093(4) 0.5046(4) 0.0737(19) Uani 1 1 d . . . . .
H29 H 0.647399 0.463938 0.492536 0.088 Uiso 1 1 calc R . . . .
C24 C 0.7638(2) 0.2661(4) 0.4714(4) 0.0630(18) Uani 1 1 d . . . . .
H24 H 0.770149 0.207979 0.482091 0.076 Uiso 0.75 1 calc R . P D 1
C113 C 0.8880(2) 0.6284(4) 0.1846(4) 0.075(2) Uani 1 1 d . . . . .
H113 H 0.905154 0.577219 0.195173 0.090 Uiso 1 1 calc R . . . .
C82 C 0.6374(2) 0.2807(4) 0.3245(4) 0.0647(17) Uani 1 1 d . . . . .
H82A H 0.641623 0.272874 0.380144 0.078 Uiso 1 1 calc R . . . .
H82B H 0.628260 0.225540 0.299933 0.078 Uiso 1 1 calc R . . . .
C25 C 0.7205(2) 0.3020(4) 0.4945(3) 0.0559(16) Uani 1 1 d . . . . .
C88 C 0.8402(2) 0.3071(4) 0.1941(4) 0.0691(18) Uani 1 1 d . . . . .
H88 H 0.868225 0.316654 0.173957 0.083 Uiso 1 1 calc R . . . .
C18 C 0.9531(2) 0.4110(4) 0.6104(4) 0.0691(18) Uani 1 1 d . . . . .
H18 H 0.957407 0.363681 0.643614 0.083 Uiso 0.25 1 calc R . P E 2
C87 C 0.8186(3) 0.2278(4) 0.1853(4) 0.0730(19) Uani 1 1 d . . . . .
H87 H 0.832539 0.182436 0.162214 0.088 Uiso 1 1 calc R . . . .
C116 C 0.8401(2) 0.7804(4) 0.1511(4) 0.082(2) Uani 1 1 d . . . . .
H116 H 0.823753 0.832178 0.139184 0.098 Uiso 1 1 calc R . . . .
C20 C 0.8977(2) 0.3228(4) 0.5254(3) 0.0652(17) Uani 1 1 d . . . . .
H20A H 0.871390 0.318298 0.554374 0.078 Uiso 1 1 calc R . . . .
H20B H 0.918650 0.273243 0.538024 0.078 Uiso 1 1 calc R . . . .
C56 C 0.6626(3) 0.8235(4) 0.5501(4) 0.079(2) Uani 1 1 d . . . . .
H56 H 0.680671 0.874039 0.555958 0.095 Uiso 1 1 calc R . . . .
C72 C 0.5007(2) 0.5848(5) 0.1528(4) 0.079(2) Uani 1 1 d . . . . .
C26 C 0.6977(3) 0.2477(4) 0.5405(4) 0.079(2) Uani 1 1 d . . . . .
H26 H 0.710308 0.192844 0.552499 0.095 Uiso 1 1 calc R . . . .
C81 C 0.5984(2) 0.3475(4) 0.2988(4) 0.077(2) Uani 1 1 d . . . . .
H81 H 0.572829 0.338899 0.329734 0.092 Uiso 1 1 calc R . . . .
C53 C 0.6082(3) 0.6754(5) 0.5331(4) 0.084(2) Uani 1 1 d . . . . .
H53 H 0.588746 0.626467 0.527202 0.100 Uiso 1 1 calc R . . . .
C115 C 0.8840(3) 0.7713(5) 0.1309(4) 0.096(3) Uani 1 1 d . . . . .
H115 H 0.897510 0.815874 0.106122 0.116 Uiso 1 1 calc R . . . .
C54 C 0.5923(3) 0.7495(6) 0.5659(4) 0.093(2) Uani 1 1 d . . . . .
H54 H 0.562749 0.748499 0.582753 0.112 Uiso 1 1 calc R . . . .
C80 C 0.5767(3) 0.3421(4) 0.2169(4) 0.085(2) Uani 1 1 d . . . . .
H80A H 0.555425 0.292443 0.208313 0.102 Uiso 1 1 calc R . . . .
H80B H 0.601509 0.335669 0.185213 0.102 Uiso 1 1 calc R . . . .
C28 C 0.6383(3) 0.3533(6) 0.5510(4) 0.096(2) Uani 1 1 d . . . . .
H28 H 0.610927 0.370559 0.570031 0.115 Uiso 1 1 calc R . . . .
C27 C 0.6577(3) 0.2721(6) 0.5682(4) 0.090(3) Uani 1 1 d . . . . .
H27 H 0.643330 0.234343 0.598792 0.108 Uiso 1 1 calc R . . . .
C55 C 0.6187(3) 0.8232(6) 0.5742(4) 0.096(3) Uani 1 1 d . . . . .
H55 H 0.607332 0.872439 0.595671 0.116 Uiso 1 1 calc R . . . .
C73 C 0.4744(3) 0.6598(6) 0.1250(5) 0.100(3) Uani 1 1 d . . . . .
H73 H 0.482107 0.712652 0.149306 0.120 Uiso 1 1 calc R . . . .
C114 C 0.9081(3) 0.6946(5) 0.1478(4) 0.097(3) Uani 1 1 d . . . . .
H114 H 0.938409 0.687239 0.134352 0.116 Uiso 1 1 calc R . . . .
C78 C 0.5135(3) 0.4253(5) 0.1377(5) 0.109(3) Uani 1 1 d . . . . .
H78 H 0.504593 0.375548 0.109071 0.131 Uiso 0.25 1 calc R . P F 2
C77 C 0.4875(3) 0.5066(6) 0.1171(5) 0.112(3) Uani 1 1 d . . . . .
C74 C 0.4380(3) 0.6556(7) 0.0634(5) 0.130(4) Uani 1 1 d . . . . .
H74 H 0.422163 0.705994 0.044654 0.155 Uiso 1 1 calc R . . . .
C76 C 0.4493(3) 0.5057(7) 0.0553(6) 0.165(5) Uani 1 1 d . . . . .
H76 H 0.440562 0.453045 0.031283 0.198 Uiso 1 1 calc R . . . .
C75 C 0.4243(4) 0.5772(8) 0.0282(7) 0.172(5) Uani 1 1 d . . . . .
H75 H 0.398633 0.573731 -0.012743 0.206 Uiso 1 1 calc R . . . .
C91 C 0.4960(6) 0.3407(8) 0.0975(8) 0.224(10) Uani 0.75 1 d . . P G 1
H91A H 0.461506 0.341063 0.085542 0.337 Uiso 0.75 1 calc GR . P G 1
H91B H 0.506448 0.292988 0.131192 0.337 Uiso 0.75 1 calc GR . P G 1
H91C H 0.509032 0.334961 0.050514 0.337 Uiso 0.75 1 calc GR . P G 1
C12 C 0.97646(19) 0.5631(4) 0.5856(4) 0.0547(15) Uani 1 1 d . . . . .
C13 C 1.0025(2) 0.6369(4) 0.6135(4) 0.0681(18) Uani 1 1 d . . . . .
H13 H 1.001087 0.685241 0.581650 0.082 Uiso 1 1 calc R . . . .
C16 C 1.0061(2) 0.4971(5) 0.7102(4) 0.087(2) Uani 1 1 d . . . . .
H16 H 1.006878 0.450477 0.743886 0.104 Uiso 1 1 calc R . . . .
C15 C 1.0305(3) 0.5695(5) 0.7347(4) 0.091(2) Uani 1 1 d . . . . .
H15 H 1.048033 0.572188 0.784597 0.110 Uiso 1 1 calc R . . . .
C14 C 1.0296(2) 0.6408(5) 0.6848(4) 0.080(2) Uani 1 1 d . . . . .
H14 H 1.047470 0.690133 0.700665 0.095 Uiso 1 1 calc R . . . .
C31 C 0.9602(4) 0.3333(7) 0.6681(6) 0.119(4) Uani 0.75 1 d . . P H 1
H31A H 0.929325 0.312419 0.676170 0.178 Uiso 0.75 1 calc GR . P H 1
H31B H 0.978334 0.351960 0.716667 0.178 Uiso 0.75 1 calc GR . P H 1
H31C H 0.977194 0.287784 0.647096 0.178 Uiso 0.75 1 calc GR . P H 1
C8 C 0.7621(11) 0.1741(19) 0.4622(17) 0.100 Uiso 0.25 1 d . . P I 2
H8A H 0.736374 0.150995 0.485516 0.150 Uiso 0.25 1 calc GR . P I 2
H8B H 0.792096 0.149517 0.486877 0.150 Uiso 0.25 1 calc GR . P I 2
H8C H 0.756875 0.160004 0.408052 0.150 Uiso 0.25 1 calc GR . P I 2
C32 C 0.7101(11) 0.1577(18) 0.2937(17) 0.100 Uiso 0.25 1 d . . P J 2
H32A H 0.727711 0.127423 0.259626 0.150 Uiso 0.25 1 calc GR . P J 2
H32B H 0.677646 0.136472 0.286504 0.150 Uiso 0.25 1 calc GR . P J 2
H32C H 0.725158 0.148392 0.346421 0.150 Uiso 0.25 1 calc GR . P J 2
C2 C 0.7459(12) 0.846(2) 0.492(2) 0.100 Uiso 0.223(11) 1 d . . P C 2
H2A H 0.746320 0.861920 0.439175 0.150 Uiso 0.223(11) 1 calc GR . P C 2
H2B H 0.778011 0.848133 0.520787 0.150 Uiso 0.223(11) 1 calc GR . P C 2
H2C H 0.725716 0.885041 0.514387 0.150 Uiso 0.223(11) 1 calc GR . P C 2
C7 C 0.7542(15) 0.831(3) 0.210(2) 0.100 Uiso 0.180(11) 1 d . . P B 2
H7A H 0.723592 0.832747 0.227316 0.150 Uiso 0.180(11) 1 calc GR . P B 2
H7B H 0.751076 0.854688 0.159027 0.150 Uiso 0.180(11) 1 calc GR . P B 2
H7C H 0.777215 0.863923 0.244999 0.150 Uiso 0.180(11) 1 calc GR . P B 2


_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
Ni6 O91 2.136(3) . y
Ni6 O121 2.121(3) . y
Ni6 O61 2.095(3) . y
Ni6 O111 1.968(4) . y
Ni6 O142 2.128(4) . y
Ni6 N119 2.000(4) . y
Ni5 O91 2.083(3) . y
Ni5 O121 2.059(3) . y
Ni5 O31 2.140(3) . y
Ni5 O141 2.109(4) . y
Ni5 O101 2.058(4) . y
Ni5 N83 1.996(4) . y
Ni2 O91 2.135(3) . y
Ni2 O61 2.060(3) . y
Ni2 O31 2.087(3) . y
Ni2 O41 2.042(3) . y
Ni2 O131 2.094(4) . y
Ni2 N23 1.992(4) . y
Ni3 O121 2.093(3) . y
Ni3 O61 2.096(3) . y
Ni3 O31 2.120(3) . y
Ni3 O51 1.943(4) . y
Ni3 O132 2.144(4) . y
Ni3 N59 1.999(4) . y
Ni1 O41 1.843(3) . y
Ni1 O11 1.821(4) . y
Ni1 N63 1.906(4) . y
Ni1 N19 1.846(5) . y
Ni4 O101 1.848(4) . y
Ni4 O71 1.812(4) . y
Ni4 N123 1.900(4) . y
Ni4 N79 1.838(5) . y
O91 C90 1.363(6) . ?
O121 C121 1.429(5) . ?
O61 C61 1.438(5) . ?
O31 C30 1.381(6) . ?
O41 C21 1.424(6) . ?
O111 C112 1.306(6) . ?
O141 N144 1.266(6) . ?
O131 N134 1.256(6) . ?
O142 N144 1.264(6) . ?
O11 C12 1.305(6) . ?
O101 C81 1.430(6) . ?
O51 C52 1.319(7) . ?
N83 C84 1.267(7) . ?
N83 C82 1.451(7) . ?
O132 N134 1.273(6) . ?
N144 O143 1.224(6) . ?
N119 C118 1.276(7) . ?
N119 C120 1.441(7) . ?
N59 C60 1.443(7) . ?
N59 C58 1.303(7) . ?
N23 C22 1.474(7) . ?
N23 C24 1.236(7) . ?
N63 H63A 0.8900 . ?
N63 H63B 0.8900 . ?
N63 C62 1.460(6) . ?
N134 O133 1.235(6) . ?
O71 C72 1.310(7) . ?
N19 C18 1.267(7) . ?
N19 C20 1.474(7) . ?
N123 H12A 0.8900 . ?
N123 H12B 0.8900 . ?
N123 C122 1.464(7) . ?
C90 C89 1.389(7) . ?
C90 C85 1.410(7) . ?
C121 H121 0.9800 . ?
C121 C122 1.503(7) . ?
C121 C120 1.535(7) . ?
C61 H61 0.9800 . ?
C61 C62 1.513(7) . ?
C61 C60 1.518(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C89 H89 0.9300 . ?
C89 C88 1.386(8) . ?
N79 C80 1.480(8) . ?
N79 C78 1.306(8) . ?
C122 H12C 0.9700 . ?
C122 H12D 0.9700 . ?
C85 C84 1.457(8) . ?
C85 C86 1.397(7) . ?
C30 C29 1.386(8) . ?
C30 C25 1.390(8) . ?
C84 H84 0.9300 . ?
C84 C32 1.60(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.505(7) . ?
C118 H118 0.9300 . ?
C118 C117 1.444(8) . ?
C118 C7 1.57(4) . ?
C112 C117 1.438(7) . ?
C112 C113 1.397(8) . ?
C117 C116 1.386(8) . ?
C17 C18 1.452(8) . ?
C17 C12 1.409(8) . ?
C17 C16 1.420(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C52 C57 1.435(8) . ?
C52 C53 1.416(9) . ?
C58 H58 0.9300 . ?
C58 C57 1.408(8) . ?
C58 C2 1.46(3) . ?
C86 H86 0.9300 . ?
C86 C87 1.364(8) . ?
C57 C56 1.410(8) . ?
C120 H12E 0.9700 . ?
C120 H12F 0.9700 . ?
C21 H21 0.9800 . ?
C21 C20 1.507(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.403(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.457(8) . ?
C24 C8 1.43(3) . ?
C113 H113 0.9300 . ?
C113 C114 1.381(9) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C81 1.522(8) . ?
C25 C26 1.394(8) . ?
C88 H88 0.9300 . ?
C88 C87 1.366(8) . ?
C18 H18 0.9300 . ?
C18 C31 1.562(10) . ?
C87 H87 0.9300 . ?
C116 H116 0.9300 . ?
C116 C115 1.349(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C56 H56 0.9300 . ?
C56 C55 1.373(10) . ?
C72 C73 1.419(9) . ?
C72 C77 1.383(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.354(10) . ?
C81 H81 0.9800 . ?
C81 C80 1.464(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(9) . ?
C115 H115 0.9300 . ?
C115 C114 1.376(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.355(10) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C27 1.382(10) . ?
C27 H27 0.9300 . ?
C55 H55 0.9300 . ?
C73 H73 0.9300 . ?
C73 C74 1.359(10) . ?
C114 H114 0.9300 . ?
C78 H78 0.9300 . ?
C78 C77 1.469(10) . ?
C78 C91 1.528(12) . ?
C77 C76 1.394(10) . ?
C74 H74 0.9300 . ?
C74 C75 1.387(12) . ?
C76 H76 0.9300 . ?
C76 C75 1.355(13) . ?
C75 H75 0.9300 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C12 C13 1.401(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.351(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.346(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.405(9) . ?
C14 H14 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 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
O121 Ni6 O91 85.77(12) . . y
O121 Ni6 O142 95.49(14) . . y
O61 Ni6 O91 80.42(12) . . y
O61 Ni6 O121 80.33(12) . . y
O61 Ni6 O142 164.94(13) . . y
O111 Ni6 O91 100.27(13) . . y
O111 Ni6 O121 173.48(13) . . y
O111 Ni6 O61 98.17(14) . . y
O111 Ni6 O142 87.53(15) . . y
O111 Ni6 N119 91.61(17) . . y
O142 Ni6 O91 84.85(13) . . y
N119 Ni6 O91 164.78(16) . . y
N119 Ni6 O121 82.85(16) . . y
N119 Ni6 O61 107.45(15) . . y
N119 Ni6 O142 86.20(16) . . y
O91 Ni5 O31 79.15(13) . . y
O91 Ni5 O141 90.04(14) . . y
O121 Ni5 O91 88.76(12) . . y
O121 Ni5 O31 81.23(12) . . y
O121 Ni5 O141 93.92(14) . . y
O141 Ni5 O31 168.19(15) . . y
O101 Ni5 O91 172.75(13) . . y
O101 Ni5 O121 98.48(13) . . y
O101 Ni5 O31 101.54(14) . . y
O101 Ni5 O141 89.78(16) . . y
N83 Ni5 O91 90.69(16) . . y
N83 Ni5 O121 176.30(16) . . y
N83 Ni5 O31 95.07(15) . . y
N83 Ni5 O141 89.74(17) . . y
N83 Ni5 O101 82.06(17) . . y
O61 Ni2 O91 81.25(12) . . y
O61 Ni2 O31 87.93(12) . . y
O61 Ni2 O131 94.08(14) . . y
O31 Ni2 O91 79.20(13) . . y
O31 Ni2 O131 90.39(15) . . y
O41 Ni2 O91 102.16(13) . . y
O41 Ni2 O61 99.45(13) . . y
O41 Ni2 O31 172.61(13) . . y
O41 Ni2 O131 88.72(15) . . y
O131 Ni2 O91 168.69(15) . . y
N23 Ni2 O91 95.32(15) . . y
N23 Ni2 O61 176.45(15) . . y
N23 Ni2 O31 90.52(16) . . y
N23 Ni2 O41 82.14(17) . . y
N23 Ni2 O131 89.13(17) . . y
O121 Ni3 O61 80.96(12) . . y
O121 Ni3 O31 80.92(12) . . y
O121 Ni3 O132 166.21(14) . . y
O61 Ni3 O31 86.10(12) . . y
O61 Ni3 O132 94.37(15) . . y
O31 Ni3 O132 85.84(14) . . y
O51 Ni3 O121 97.57(15) . . y
O51 Ni3 O61 173.96(15) . . y
O51 Ni3 O31 99.48(14) . . y
O51 Ni3 O132 88.36(17) . . y
O51 Ni3 N59 91.81(18) . . y
N59 Ni3 O121 105.93(15) . . y
N59 Ni3 O61 83.01(16) . . y
N59 Ni3 O31 165.98(16) . . y
N59 Ni3 O132 86.21(16) . . y
O41 Ni1 N63 89.06(16) . . y
O41 Ni1 N19 88.21(18) . . y
O11 Ni1 O41 175.37(16) . . y
O11 Ni1 N63 86.68(17) . . y
O11 Ni1 N19 96.11(19) . . y
N19 Ni1 N63 176.6(2) . . y
O101 Ni4 N123 88.60(18) . . y
O71 Ni4 O101 175.19(17) . . y
O71 Ni4 N123 86.93(19) . . y
O71 Ni4 N79 95.9(2) . . y
N79 Ni4 O101 88.7(2) . . y
N79 Ni4 N123 175.1(2) . . y
Ni5 O91 Ni6 89.51(11) . . ?
Ni5 O91 Ni2 100.94(14) . . ?
Ni2 O91 Ni6 97.22(12) . . ?
C90 O91 Ni6 126.9(3) . . ?
C90 O91 Ni5 120.3(3) . . ?
C90 O91 Ni2 116.0(3) . . ?
Ni5 O121 Ni6 90.58(12) . . ?
Ni5 O121 Ni3 100.62(13) . . ?
Ni3 O121 Ni6 98.93(13) . . ?
C121 O121 Ni6 105.9(3) . . ?
C121 O121 Ni5 125.0(3) . . ?
C121 O121 Ni3 126.7(3) . . ?
Ni6 O61 Ni3 99.67(12) . . ?
Ni2 O61 Ni6 100.94(13) . . ?
Ni2 O61 Ni3 91.04(13) . . ?
C61 O61 Ni6 124.9(3) . . ?
C61 O61 Ni2 125.8(3) . . ?
C61 O61 Ni3 106.1(3) . . ?
Ni2 O31 Ni5 100.66(14) . . ?
Ni2 O31 Ni3 89.62(12) . . ?
Ni3 O31 Ni5 97.15(13) . . ?
C30 O31 Ni5 116.7(3) . . ?
C30 O31 Ni2 119.3(3) . . ?
C30 O31 Ni3 127.3(3) . . ?
Ni1 O41 Ni2 118.25(18) . . ?
C21 O41 Ni2 112.9(3) . . ?
C21 O41 Ni1 109.8(3) . . ?
C112 O111 Ni6 127.5(4) . . ?
N144 O141 Ni5 128.4(3) . . ?
N134 O131 Ni2 129.1(4) . . ?
N144 O142 Ni6 130.6(4) . . ?
C12 O11 Ni1 125.8(4) . . ?
Ni4 O101 Ni5 121.27(19) . . ?
C81 O101 Ni5 111.9(3) . . ?
C81 O101 Ni4 108.6(4) . . ?
C52 O51 Ni3 128.0(4) . . ?
C84 N83 Ni5 125.3(4) . . ?
C84 N83 C82 121.3(5) . . ?
C82 N83 Ni5 112.9(4) . . ?
N134 O132 Ni3 129.8(4) . . ?
O142 N144 O141 120.6(5) . . ?
O143 N144 O141 119.4(5) . . ?
O143 N144 O142 120.0(6) . . ?
C118 N119 Ni6 126.5(4) . . ?
C118 N119 C120 120.3(5) . . ?
C120 N119 Ni6 112.9(3) . . ?
C60 N59 Ni3 112.3(3) . . ?
C58 N59 Ni3 125.5(4) . . ?
C58 N59 C60 122.0(5) . . ?
C22 N23 Ni2 111.8(4) . . ?
C24 N23 Ni2 125.9(4) . . ?
C24 N23 C22 121.7(5) . . ?
Ni1 N63 H63A 107.9 . . ?
Ni1 N63 H63B 107.9 . . ?
H63A N63 H63B 107.2 . . ?
C62 N63 Ni1 117.5(4) . . ?
C62 N63 H63A 107.9 . . ?
C62 N63 H63B 107.9 . . ?
O131 N134 O132 121.2(5) . . ?
O133 N134 O131 120.5(6) . . ?
O133 N134 O132 118.3(6) . . ?
C72 O71 Ni4 126.9(4) . . ?
C18 N19 Ni1 127.6(4) . . ?
C18 N19 C20 121.6(5) . . ?
C20 N19 Ni1 110.8(3) . . ?
Ni4 N123 H12A 107.7 . . ?
Ni4 N123 H12B 107.7 . . ?
H12A N123 H12B 107.1 . . ?
C122 N123 Ni4 118.5(4) . . ?
C122 N123 H12A 107.7 . . ?
C122 N123 H12B 107.7 . . ?
O91 C90 C89 119.0(5) . . ?
O91 C90 C85 122.7(5) . . ?
C89 C90 C85 118.1(5) . . ?
O121 C121 H121 107.9 . . ?
O121 C121 C122 114.6(5) . . ?
O121 C121 C120 109.8(4) . . ?
C122 C121 H121 107.9 . . ?
C122 C121 C120 108.5(4) . . ?
C120 C121 H121 107.9 . . ?
O61 C61 H61 107.8 . . ?
O61 C61 C62 115.2(4) . . ?
O61 C61 C60 109.2(4) . . ?
C62 C61 H61 107.8 . . ?
C62 C61 C60 108.9(4) . . ?
C60 C61 H61 107.8 . . ?
N63 C62 C61 113.0(4) . . ?
N63 C62 H62A 109.0 . . ?
N63 C62 H62B 109.0 . . ?
C61 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C90 C89 H89 119.4 . . ?
C88 C89 C90 121.2(5) . . ?
C88 C89 H89 119.4 . . ?
C80 N79 Ni4 109.9(4) . . ?
C78 N79 Ni4 128.6(5) . . ?
C78 N79 C80 121.6(6) . . ?
N123 C122 C121 113.3(4) . . ?
N123 C122 H12C 108.9 . . ?
N123 C122 H12D 108.9 . . ?
C121 C122 H12C 108.9 . . ?
C121 C122 H12D 108.9 . . ?
H12C C122 H12D 107.7 . . ?
C90 C85 C84 125.9(5) . . ?
C86 C85 C90 118.3(5) . . ?
C86 C85 C84 115.8(5) . . ?
O31 C30 C29 117.6(5) . . ?
O31 C30 C25 122.6(5) . . ?
C29 C30 C25 119.8(6) . . ?
N83 C84 C85 126.1(5) . . ?
N83 C84 H84 117.0 . . ?
N83 C84 C32 121.0(12) . . ?
C85 C84 H84 117.0 . . ?
C85 C84 C32 108.9(12) . . ?
N23 C22 H22A 109.9 . . ?
N23 C22 H22B 109.9 . . ?
N23 C22 C21 109.1(5) . . ?
H22A C22 H22B 108.3 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
N119 C118 H118 116.9 . . ?
N119 C118 C117 126.2(5) . . ?
N119 C118 C7 111.7(17) . . ?
C117 C118 H118 116.9 . . ?
C117 C118 C7 119.0(16) . . ?
O111 C112 C117 125.2(5) . . ?
O111 C112 C113 118.5(5) . . ?
C113 C112 C117 116.3(5) . . ?
C112 C117 C118 122.6(5) . . ?
C116 C117 C118 118.6(6) . . ?
C116 C117 C112 118.8(6) . . ?
C12 C17 C18 121.9(5) . . ?
C12 C17 C16 118.1(6) . . ?
C16 C17 C18 120.0(6) . . ?
N59 C60 C61 111.4(4) . . ?
N59 C60 H60A 109.3 . . ?
N59 C60 H60B 109.3 . . ?
C61 C60 H60A 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
O51 C52 C57 124.4(6) . . ?
O51 C52 C53 118.2(6) . . ?
C53 C52 C57 117.4(6) . . ?
N59 C58 H58 116.7 . . ?
N59 C58 C57 126.6(5) . . ?
N59 C58 C2 116.3(15) . . ?
C57 C58 H58 116.7 . . ?
C57 C58 C2 115.5(15) . . ?
C85 C86 H86 118.5 . . ?
C87 C86 C85 123.0(6) . . ?
C87 C86 H86 118.5 . . ?
C58 C57 C52 123.4(5) . . ?
C58 C57 C56 118.8(6) . . ?
C56 C57 C52 117.8(7) . . ?
N119 C120 C121 111.3(4) . . ?
N119 C120 H12E 109.4 . . ?
N119 C120 H12F 109.4 . . ?
C121 C120 H12E 109.4 . . ?
C121 C120 H12F 109.4 . . ?
H12E C120 H12F 108.0 . . ?
O41 C21 C22 109.9(4) . . ?
O41 C21 H21 109.2 . . ?
O41 C21 C20 107.3(5) . . ?
C22 C21 H21 109.2 . . ?
C22 C21 C20 112.2(5) . . ?
C20 C21 H21 109.2 . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.3(7) . . ?
C28 C29 H29 119.9 . . ?
N23 C24 H24 117.1 . . ?
N23 C24 C25 125.8(6) . . ?
N23 C24 C8 117.2(14) . . ?
C25 C24 H24 117.1 . . ?
C8 C24 C25 113.4(14) . . ?
C112 C113 H113 119.0 . . ?
C114 C113 C112 122.1(7) . . ?
C114 C113 H113 119.0 . . ?
N83 C82 H82A 109.9 . . ?
N83 C82 H82B 109.9 . . ?
N83 C82 C81 108.8(5) . . ?
H82A C82 H82B 108.3 . . ?
C81 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
C30 C25 C24 126.6(5) . . ?
C30 C25 C26 118.5(6) . . ?
C26 C25 C24 114.8(6) . . ?
C89 C88 H88 119.5 . . ?
C87 C88 C89 121.1(6) . . ?
C87 C88 H88 119.5 . . ?
N19 C18 C17 123.2(6) . . ?
N19 C18 H18 118.4 . . ?
N19 C18 C31 119.5(7) . . ?
C17 C18 H18 118.4 . . ?
C17 C18 C31 117.3(6) . . ?
C86 C87 C88 118.2(6) . . ?
C86 C87 H87 120.9 . . ?
C88 C87 H87 120.9 . . ?
C117 C116 H116 118.2 . . ?
C115 C116 C117 123.5(7) . . ?
C115 C116 H116 118.2 . . ?
N19 C20 C21 109.2(5) . . ?
N19 C20 H20A 109.8 . . ?
N19 C20 H20B 109.8 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C57 C56 H56 118.3 . . ?
C55 C56 C57 123.4(7) . . ?
C55 C56 H56 118.3 . . ?
O71 C72 C73 117.1(7) . . ?
O71 C72 C77 124.6(7) . . ?
C77 C72 C73 118.3(7) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.2(7) . . ?
C27 C26 H26 118.9 . . ?
O101 C81 C82 110.2(5) . . ?
O101 C81 H81 107.9 . . ?
O101 C81 C80 108.3(6) . . ?
C82 C81 H81 107.9 . . ?
C80 C81 C82 114.4(6) . . ?
C80 C81 H81 107.9 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.0(7) . . ?
C54 C53 H53 119.5 . . ?
C116 C115 H115 120.8 . . ?
C116 C115 C114 118.4(7) . . ?
C114 C115 H115 120.8 . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 121.9(8) . . ?
C55 C54 H54 119.0 . . ?
N79 C80 H80A 110.1 . . ?
N79 C80 H80B 110.1 . . ?
C81 C80 N79 108.1(5) . . ?
C81 C80 H80A 110.1 . . ?
C81 C80 H80B 110.1 . . ?
H80A C80 H80B 108.4 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.4(8) . . ?
C27 C28 H28 120.3 . . ?
C26 C27 C28 119.9(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C56 C55 H55 120.8 . . ?
C54 C55 C56 118.5(7) . . ?
C54 C55 H55 120.8 . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 121.0(9) . . ?
C74 C73 H73 119.5 . . ?
C113 C114 H114 119.6 . . ?
C115 C114 C113 120.8(7) . . ?
C115 C114 H114 119.6 . . ?
N79 C78 H78 119.8 . . ?
N79 C78 C77 120.4(7) . . ?
N79 C78 C91 118.6(8) . . ?
C77 C78 H78 119.8 . . ?
C77 C78 C91 120.7(8) . . ?
C72 C77 C78 123.5(7) . . ?
C72 C77 C76 118.3(8) . . ?
C76 C77 C78 118.0(8) . . ?
C73 C74 H74 119.6 . . ?
C73 C74 C75 120.8(10) . . ?
C75 C74 H74 119.6 . . ?
C77 C76 H76 118.2 . . ?
C75 C76 C77 123.6(10) . . ?
C75 C76 H76 118.2 . . ?
C74 C75 H75 121.0 . . ?
C76 C75 C74 117.9(9) . . ?
C76 C75 H75 121.0 . . ?
C78 C91 H91A 109.5 . . ?
C78 C91 H91B 109.5 . . ?
C78 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O11 C12 C17 125.0(5) . . ?
O11 C12 C13 116.9(6) . . ?
C13 C12 C17 118.1(6) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 C12 122.8(7) . . ?
C14 C13 H13 118.6 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 C17 121.8(7) . . ?
C15 C16 H16 119.1 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(7) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 C15 119.1(7) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C18 C31 H31A 109.5 . . ?
C18 C31 H31B 109.5 . . ?
C18 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C8 H8A 109.5 . . ?
C24 C8 H8B 109.5 . . ?
C24 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C84 C32 H32A 109.5 . . ?
C84 C32 H32B 109.5 . . ?
C84 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C58 C2 H2A 109.5 . . ?
C58 C2 H2B 109.5 . . ?
C58 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C118 C7 H7A 109.5 . . ?
C118 C7 H7B 109.5 . . ?
C118 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
Ni6 O91 C90 C89 40.6(6) . . . . ?
Ni6 O91 C90 C85 -144.2(4) . . . . ?
Ni6 O121 C121 C122 -165.1(3) . . . . ?
Ni6 O121 C121 C120 -42.8(5) . . . . ?
Ni6 O61 C61 C62 -51.9(5) . . . . ?
Ni6 O61 C61 C60 71.0(5) . . . . ?
Ni6 O111 C112 C117 1.1(8) . . . . ?
Ni6 O111 C112 C113 179.8(4) . . . . ?
Ni6 O142 N144 O141 8.1(7) . . . . ?
Ni6 O142 N144 O143 -172.1(4) . . . . ?
Ni6 N119 C118 C117 -8.0(9) . . . . ?
Ni6 N119 C118 C7 -168.0(17) . . . . ?
Ni6 N119 C120 C121 -20.2(6) . . . . ?
Ni5 O91 C90 C89 155.8(4) . . . . ?
Ni5 O91 C90 C85 -29.0(6) . . . . ?
Ni5 O121 C121 C122 92.7(5) . . . . ?
Ni5 O121 C121 C120 -145.0(3) . . . . ?
Ni5 O31 C30 C29 -84.1(5) . . . . ?
Ni5 O31 C30 C25 93.5(5) . . . . ?
Ni5 O141 N144 O142 -16.8(7) . . . . ?
Ni5 O141 N144 O143 163.3(4) . . . . ?
Ni5 O101 C81 C82 29.5(6) . . . . ?
Ni5 O101 C81 C80 -96.4(5) . . . . ?
Ni5 N83 C84 C85 7.2(8) . . . . ?
Ni5 N83 C84 C32 162.2(13) . . . . ?
Ni5 N83 C82 C81 34.3(6) . . . . ?
Ni2 O91 C90 C89 -82.2(5) . . . . ?
Ni2 O91 C90 C85 93.0(5) . . . . ?
Ni2 O61 C61 C62 90.2(5) . . . . ?
Ni2 O61 C61 C60 -146.9(3) . . . . ?
Ni2 O31 C30 C29 154.6(4) . . . . ?
Ni2 O31 C30 C25 -27.8(6) . . . . ?
Ni2 O41 C21 C22 28.6(6) . . . . ?
Ni2 O41 C21 C20 -93.6(4) . . . . ?
Ni2 O131 N134 O132 -11.1(8) . . . . ?
Ni2 O131 N134 O133 168.4(4) . . . . ?
Ni2 N23 C22 C21 35.2(5) . . . . ?
Ni2 N23 C24 C25 8.9(9) . . . . ?
Ni2 N23 C24 C8 165.9(14) . . . . ?
Ni3 O121 C121 C122 -50.6(5) . . . . ?
Ni3 O121 C121 C120 71.7(5) . . . . ?
Ni3 O61 C61 C62 -166.4(3) . . . . ?
Ni3 O61 C61 C60 -43.5(4) . . . . ?
Ni3 O31 C30 C29 39.8(7) . . . . ?
Ni3 O31 C30 C25 -142.5(4) . . . . ?
Ni3 O51 C52 C57 4.2(8) . . . . ?
Ni3 O51 C52 C53 -177.8(4) . . . . ?
Ni3 O132 N134 O131 4.8(8) . . . . ?
Ni3 O132 N134 O133 -174.8(4) . . . . ?
Ni3 N59 C60 C61 -21.2(5) . . . . ?
Ni3 N59 C58 C57 -5.6(9) . . . . ?
Ni3 N59 C58 C2 -170.3(15) . . . . ?
Ni1 O41 C21 C22 162.8(4) . . . . ?
Ni1 O41 C21 C20 40.6(5) . . . . ?
Ni1 O11 C12 C17 6.1(8) . . . . ?
Ni1 O11 C12 C13 -173.2(4) . . . . ?
Ni1 N63 C62 C61 -53.6(5) . . . . ?
Ni1 N19 C18 C17 -0.3(10) . . . . ?
Ni1 N19 C18 C31 178.3(6) . . . . ?
Ni1 N19 C20 C21 17.4(6) . . . . ?
Ni4 O101 C81 C82 165.9(4) . . . . ?
Ni4 O101 C81 C80 40.1(6) . . . . ?
Ni4 O71 C72 C73 179.1(5) . . . . ?
Ni4 O71 C72 C77 0.9(11) . . . . ?
Ni4 N123 C122 C121 -55.5(6) . . . . ?
Ni4 N79 C80 C81 25.6(7) . . . . ?
Ni4 N79 C78 C77 -0.7(13) . . . . ?
Ni4 N79 C78 C91 -173.9(9) . . . . ?
O91 C90 C89 C88 175.8(5) . . . . ?
O91 C90 C85 C84 5.1(8) . . . . ?
O91 C90 C85 C86 -174.8(5) . . . . ?
O121 C121 C122 N123 -48.7(6) . . . . ?
O121 C121 C120 N119 43.3(6) . . . . ?
O61 C61 C62 N63 -48.2(6) . . . . ?
O61 C61 C60 N59 44.2(6) . . . . ?
O31 C30 C29 C28 177.9(6) . . . . ?
O31 C30 C25 C24 4.1(9) . . . . ?
O31 C30 C25 C26 -177.5(5) . . . . ?
O41 Ni1 N19 C18 -173.5(6) . . . . ?
O41 Ni1 N19 C20 4.1(4) . . . . ?
O41 C21 C20 N19 -37.2(6) . . . . ?
O111 C112 C117 C118 0.1(9) . . . . ?
O111 C112 C117 C116 179.5(6) . . . . ?
O111 C112 C113 C114 -179.0(6) . . . . ?
O11 Ni1 N19 C18 4.8(6) . . . . ?
O11 Ni1 N19 C20 -177.5(4) . . . . ?
O11 C12 C13 C14 179.1(6) . . . . ?
O101 Ni4 N79 C80 -2.9(5) . . . . ?
O101 Ni4 N79 C78 179.0(8) . . . . ?
O101 C81 C80 N79 -42.5(7) . . . . ?
O51 C52 C57 C58 -1.8(9) . . . . ?
O51 C52 C57 C56 178.9(5) . . . . ?
O51 C52 C53 C54 -179.7(6) . . . . ?
N83 C82 C81 O101 -41.3(7) . . . . ?
N83 C82 C81 C80 80.9(6) . . . . ?
N119 C118 C117 C112 3.7(9) . . . . ?
N119 C118 C117 C116 -175.7(6) . . . . ?
N59 C58 C57 C52 2.6(10) . . . . ?
N59 C58 C57 C56 -178.0(6) . . . . ?
N23 C22 C21 O41 -41.1(6) . . . . ?
N23 C22 C21 C20 78.1(6) . . . . ?
N23 C24 C25 C30 7.8(10) . . . . ?
N23 C24 C25 C26 -170.6(6) . . . . ?
N63 Ni1 O41 Ni2 -76.7(2) . . . . ?
N63 Ni1 O41 C21 151.8(4) . . . . ?
N63 Ni1 O11 C12 174.4(5) . . . . ?
O71 Ni4 N79 C80 175.7(5) . . . . ?
O71 Ni4 N79 C78 -2.5(8) . . . . ?
O71 C72 C73 C74 179.7(8) . . . . ?
O71 C72 C77 C78 -5.2(15) . . . . ?
O71 C72 C77 C76 178.8(9) . . . . ?
N19 Ni1 O41 Ni2 105.3(2) . . . . ?
N19 Ni1 O41 C21 -26.2(4) . . . . ?
N19 Ni1 O11 C12 -7.5(5) . . . . ?
N123 Ni4 O101 Ni5 -73.6(2) . . . . ?
N123 Ni4 O101 C81 154.7(4) . . . . ?
N123 Ni4 O71 C72 -173.5(6) . . . . ?
C90 C89 C88 C87 -2.6(10) . . . . ?
C90 C85 C84 N83 8.0(9) . . . . ?
C90 C85 C84 C32 -149.5(12) . . . . ?
C90 C85 C86 C87 0.8(9) . . . . ?
C62 C61 C60 N59 170.7(4) . . . . ?
C89 C90 C85 C84 -179.6(5) . . . . ?
C89 C90 C85 C86 0.5(8) . . . . ?
C89 C88 C87 C86 3.8(10) . . . . ?
N79 Ni4 O101 Ni5 110.5(3) . . . . ?
N79 Ni4 O101 C81 -21.1(4) . . . . ?
N79 Ni4 O71 C72 2.4(6) . . . . ?
N79 C78 C77 C72 5.0(15) . . . . ?
N79 C78 C77 C76 -178.9(10) . . . . ?
C122 C121 C120 N119 169.1(4) . . . . ?
C85 C90 C89 C88 0.4(8) . . . . ?
C85 C86 C87 C88 -2.9(10) . . . . ?
C30 C29 C28 C27 -0.3(11) . . . . ?
C30 C25 C26 C27 -0.2(10) . . . . ?
C84 N83 C82 C81 -138.5(6) . . . . ?
C84 C85 C86 C87 -179.1(6) . . . . ?
C22 N23 C24 C25 179.3(5) . . . . ?
C22 N23 C24 C8 -23.7(16) . . . . ?
C22 C21 C20 N19 -157.9(5) . . . . ?
C118 N119 C120 C121 154.2(5) . . . . ?
C118 C117 C116 C115 178.4(7) . . . . ?
C112 C117 C116 C115 -1.0(10) . . . . ?
C112 C113 C114 C115 -0.1(12) . . . . ?
C117 C112 C113 C114 -0.3(10) . . . . ?
C117 C116 C115 C114 0.5(12) . . . . ?
C17 C12 C13 C14 -0.2(9) . . . . ?
C17 C16 C15 C14 0.3(12) . . . . ?
C60 N59 C58 C57 179.8(5) . . . . ?
C60 N59 C58 C2 15.1(17) . . . . ?
C60 C61 C62 N63 -171.2(4) . . . . ?
C52 C57 C56 C55 -0.2(10) . . . . ?
C52 C53 C54 C55 1.6(12) . . . . ?
C58 N59 C60 C61 154.1(5) . . . . ?
C58 C57 C56 C55 -179.6(6) . . . . ?
C86 C85 C84 N83 -172.0(6) . . . . ?
C86 C85 C84 C32 30.5(13) . . . . ?
C57 C52 C53 C54 -1.5(10) . . . . ?
C57 C56 C55 C54 0.2(11) . . . . ?
C120 N119 C118 C117 178.4(5) . . . . ?
C120 N119 C118 C7 18.4(18) . . . . ?
C120 C121 C122 N123 -171.7(4) . . . . ?
C29 C30 C25 C24 -178.3(6) . . . . ?
C29 C30 C25 C26 0.0(9) . . . . ?
C29 C28 C27 C26 0.2(12) . . . . ?
C24 N23 C22 C21 -136.4(5) . . . . ?
C24 C25 C26 C27 178.4(6) . . . . ?
C113 C112 C117 C118 -178.6(6) . . . . ?
C113 C112 C117 C116 0.8(8) . . . . ?
C82 N83 C84 C85 179.0(5) . . . . ?
C82 N83 C84 C32 -25.9(15) . . . . ?
C82 C81 C80 N79 -165.8(5) . . . . ?
C25 C30 C29 C28 0.2(10) . . . . ?
C25 C26 C27 C28 0.0(11) . . . . ?
C18 N19 C20 C21 -164.8(6) . . . . ?
C18 C17 C12 O11 0.4(10) . . . . ?
C18 C17 C12 C13 179.7(6) . . . . ?
C18 C17 C16 C15 -179.8(7) . . . . ?
C116 C115 C114 C113 0.1(12) . . . . ?
C20 N19 C18 C17 -177.7(6) . . . . ?
C20 N19 C18 C31 0.9(10) . . . . ?
C72 C73 C74 C75 2.9(16) . . . . ?
C72 C77 C76 C75 0(2) . . . . ?
C53 C52 C57 C58 -179.8(6) . . . . ?
C53 C52 C57 C56 0.9(9) . . . . ?
C53 C54 C55 C56 -0.9(12) . . . . ?
C80 N79 C78 C77 -178.6(8) . . . . ?
C80 N79 C78 C91 8.1(15) . . . . ?
C73 C72 C77 C78 176.6(8) . . . . ?
C73 C72 C77 C76 0.6(14) . . . . ?
C73 C74 C75 C76 -2.4(19) . . . . ?
C78 N79 C80 C81 -156.1(8) . . . . ?
C78 C77 C76 C75 -176.4(12) . . . . ?
C77 C72 C73 C74 -2.0(13) . . . . ?
C77 C76 C75 C74 1(2) . . . . ?
C91 C78 C77 C72 178.1(11) . . . . ?
C91 C78 C77 C76 -5.8(17) . . . . ?
C12 C17 C18 N19 -3.4(10) . . . . ?
C12 C17 C18 C31 177.9(7) . . . . ?
C12 C17 C16 C15 -3.0(11) . . . . ?
C12 C13 C14 C15 -2.6(11) . . . . ?
C16 C17 C18 N19 173.2(6) . . . . ?
C16 C17 C18 C31 -5.4(10) . . . . ?
C16 C17 C12 O11 -176.3(6) . . . . ?
C16 C17 C12 C13 3.0(9) . . . . ?
C16 C15 C14 C13 2.5(12) . . . . ?
C8 C24 C25 C30 -150.0(14) . . . . ?
C8 C24 C25 C26 31.6(15) . . . . ?
C2 C58 C57 C52 167.5(16) . . . . ?
C2 C58 C57 C56 -13.1(17) . . . . ?
C7 C118 C117 C112 162.4(18) . . . . ?
C7 C118 C117 C116 -17.0(19) . . . . ?

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

N123 H12B O51 0.8900 2.1400 2.874(6) 139.00 .
N63 H63B O111 0.8900 2.1800 2.899(6) 138.00 .

_smtbx_masks_special_details     
;
A solvent mask was calculated and 408 electrons were 
found in a volume of 2572Å³ in 1 void per unit cell. 
This is consistent with the presence of 23[CH4O] per Formula Unit 
which account for 414 electrons per unit cell.
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 -0.453 0.000 0.047 1286.1 203.7 '23 MeOH'
 2 -0.607 0.500 -0.607 1286.1 203.7 '23 MeOH'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
;
_olex2_submission_special_instructions 'No special instructions were received'

