# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1952446'
loop_
_audit_author_name
_audit_author_address
'SHOUVIK CHATTOPADHYAY'
;Jadavpur University
India
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H48 N5 Na Ni2 O8 S, H2 O'
_chemical_formula_sum            'C43 H50 N5 Na Ni2 O9 S'
_chemical_formula_weight         953.31

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.5747(8)
_cell_length_b                   17.7318(16)
_cell_length_c                   23.316(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.187(3)
_cell_angle_gamma                90
_cell_volume                     4360.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    89466
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.1

_exptl_crystal_description       Rectangle
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.982
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   
;\
'(R.H. Blessing, Acta Crystallogr., Sect A 1995)'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89466
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9600
_reflns_number_gt                6179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V2018.3'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²+14.9718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9600
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2429
_refine_ls_wR_factor_gt          0.2080
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ni2 Ni 0.21807(7) 0.38223(4) 0.75709(3) 0.0505(2) Uani 1 1 d . . . . .
Ni1 Ni 0.78634(8) 0.29161(5) 0.62769(5) 0.0768(3) Uani 1 1 d . . . . .
S1 S 1.0546(3) 0.18566(18) 0.79370(14) 0.1225(9) Uani 1 1 d . . . . .
Na1 Na 0.50004(19) 0.32273(13) 0.69470(9) 0.0513(5) Uani 1 1 d . . . . .
O5 O 0.2826(3) 0.3797(2) 0.68424(15) 0.0477(9) Uani 1 1 d . . . . .
O1 O 0.6337(3) 0.2401(2) 0.64324(18) 0.0570(10) Uani 1 1 d . . . . .
O6 O 0.3660(4) 0.3275(3) 0.77728(16) 0.0586(11) Uani 1 1 d . . . . .
O2 O 0.7012(4) 0.3748(2) 0.6635(2) 0.0596(11) Uani 1 1 d . . . . .
O7 O 0.4245(4) 0.3690(3) 0.59647(17) 0.0608(11) Uani 1 1 d . . . . .
O4 O 0.5495(4) 0.4609(3) 0.7179(2) 0.0682(12) Uani 1 1 d . . . . .
O3 O 0.4021(4) 0.2055(3) 0.6655(2) 0.0747(14) Uani 1 1 d . . . . .
N3 N 0.0803(4) 0.4426(3) 0.7287(2) 0.0518(11) Uani 1 1 d . . . . .
N1 N 0.8471(4) 0.2045(3) 0.5872(2) 0.0550(12) Uani 1 1 d . . . . .
O8 O 0.5840(4) 0.2577(3) 0.7825(2) 0.0792(15) Uani 1 1 d . . . . .
N2 N 0.8988(5) 0.3639(3) 0.5906(2) 0.0585(13) Uani 1 1 d . . . . .
N4 N 0.1654(5) 0.3794(3) 0.8331(2) 0.0651(14) Uani 1 1 d . . . . .
N5 N 0.9200(9) 0.2543(6) 0.7012(4) 0.122(3) Uani 1 1 d . . . . .
C19 C 0.6146(6) 0.4954(3) 0.6767(3) 0.0571(15) Uani 1 1 d . . . . .
C29 C 0.0896(6) 0.4903(4) 0.6870(3) 0.0566(15) Uani 1 1 d . . . . .
H29 H 0.023841 0.526726 0.681783 0.068 Uiso 1 1 calc R U . . .
C40 C 0.5410(6) 0.2806(4) 0.8337(3) 0.0606(16) Uani 1 1 d . . . . .
C10 C 1.0185(5) 0.2676(4) 0.5360(3) 0.0578(15) Uani 1 1 d . . . . .
C15 C 0.7728(6) 0.4772(3) 0.6083(3) 0.0592(15) Uani 1 1 d . . . . .
C35 C 0.2435(7) 0.3680(4) 0.8778(3) 0.0687(19) Uani 1 1 d . . . . .
H35 H 0.211901 0.379132 0.913928 0.082 Uiso 1 1 calc R U . . .
C31 C -0.0394(6) 0.4515(4) 0.8175(3) 0.0604(16) Uani 1 1 d . . . . .
C14 C 0.8724(6) 0.4348(4) 0.5839(3) 0.0619(16) Uani 1 1 d . . . . .
H14 H 0.924946 0.462360 0.560003 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2724(5) 0.4343(3) 0.6461(2) 0.0474(12) Uani 1 1 d . . . . .
C23 C 0.3492(5) 0.4311(3) 0.5980(2) 0.0518(13) Uani 1 1 d . . . . .
C27 C 0.1871(5) 0.4942(3) 0.6484(2) 0.0521(13) Uani 1 1 d . . . . .
C7 C 0.5877(5) 0.1766(3) 0.6211(2) 0.0473(12) Uani 1 1 d . . . . .
C8 C 0.7833(6) 0.1442(4) 0.5745(3) 0.0567(15) Uani 1 1 d . . . . .
H8 H 0.825683 0.105945 0.554713 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6980(5) 0.4462(3) 0.6492(3) 0.0538(14) Uani 1 1 d . . . . .
C41 C 0.4218(6) 0.3173(3) 0.8285(2) 0.0523(14) Uani 1 1 d . . . . .
C6 C 0.6543(6) 0.1283(3) 0.5871(2) 0.0539(14) Uani 1 1 d . . . . .
C2 C 0.4620(6) 0.1562(3) 0.6315(3) 0.0547(14) Uani 1 1 d . . . . .
C36 C 0.3702(6) 0.3410(4) 0.8795(2) 0.0566(15) Uani 1 1 d . . . . .
C16 C 0.7617(8) 0.5548(4) 0.5942(3) 0.077(2) Uani 1 1 d . . . . .
H16 H 0.812543 0.575823 0.566299 0.092 Uiso 1 1 calc R U . . .
C11 C 0.9301(7) 0.2704(5) 0.4818(3) 0.078(2) Uani 1 1 d . . . . .
H11A H 0.932674 0.222045 0.461599 0.117 Uiso 1 1 calc R U . . .
H11B H 0.843380 0.280345 0.492015 0.117 Uiso 1 1 calc R U . . .
H11C H 0.957103 0.310802 0.456686 0.117 Uiso 1 1 calc R U . . .
C25 C 0.2631(8) 0.5497(4) 0.5635(3) 0.081(2) Uani 1 1 d . . . . .
H25 H 0.263715 0.590029 0.536691 0.097 Uiso 1 1 calc R U . . .
C4 C 0.4784(8) 0.0427(5) 0.5754(3) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.441710 -0.002797 0.560497 0.096 Uiso 1 1 calc R U . . .
C17 C 0.6776(8) 0.5998(4) 0.6209(4) 0.083(2) Uani 1 1 d . . . . .
H17 H 0.668613 0.651526 0.610672 0.100 Uiso 1 1 calc R U . . .
C13 C 1.0218(6) 0.3396(4) 0.5706(3) 0.0723(19) Uani 1 1 d . . . . .
H13A H 1.082538 0.333026 0.604612 0.087 Uiso 1 1 calc R U . . .
H13B H 1.054760 0.380492 0.546879 0.087 Uiso 1 1 calc R U . . .
C1 C 0.2844(6) 0.1833(5) 0.6867(4) 0.084(2) Uani 1 1 d . . . . .
H1A H 0.252763 0.224025 0.710248 0.126 Uiso 1 1 calc R U . . .
H1B H 0.222554 0.173027 0.654293 0.126 Uiso 1 1 calc R U . . .
H1C H 0.297132 0.137742 0.710174 0.126 Uiso 1 1 calc R U . . .
C34 C 0.0272(7) 0.3862(4) 0.8456(3) 0.075(2) Uani 1 1 d . . . . .
H34A H -0.017434 0.339409 0.832898 0.090 Uiso 1 1 calc R U . . .
H34B H 0.022130 0.390545 0.887730 0.090 Uiso 1 1 calc R U . . .
C21 C 0.4781(7) 0.5070(4) 0.7547(4) 0.083(2) Uani 1 1 d . . . . .
H21A H 0.436687 0.474846 0.781905 0.124 Uiso 1 1 calc R U . . .
H21B H 0.535308 0.542357 0.775951 0.124 Uiso 1 1 calc R U . . .
H21C H 0.413584 0.535340 0.731289 0.124 Uiso 1 1 calc R U . . .
C38 C 0.5520(8) 0.2982(5) 0.9362(3) 0.087(2) Uani 1 1 d . . . . .
H38 H 0.598133 0.292828 0.972456 0.104 Uiso 1 1 calc R U . . .
C42 C 0.6957(7) 0.2124(5) 0.7843(4) 0.091(3) Uani 1 1 d . . . . .
H42A H 0.715907 0.200062 0.745056 0.137 Uiso 1 1 calc R U . . .
H42B H 0.766548 0.240210 0.803775 0.137 Uiso 1 1 calc R U . . .
H42C H 0.681461 0.165716 0.805444 0.137 Uiso 1 1 calc R U . . .
C12 C 1.1563(7) 0.2532(5) 0.5210(4) 0.088(2) Uani 1 1 d . . . . .
H12A H 1.159757 0.206732 0.498403 0.132 Uiso 1 1 calc R U . . .
H12B H 1.185538 0.295667 0.498600 0.132 Uiso 1 1 calc R U . . .
H12C H 1.211055 0.247985 0.556565 0.132 Uiso 1 1 calc R U . . .
C32 C 0.0209(9) 0.5256(4) 0.8354(4) 0.089(2) Uani 1 1 d . . . . .
H32A H -0.026128 0.566978 0.815765 0.134 Uiso 1 1 calc R U . . .
H32B H 0.019015 0.531801 0.877077 0.134 Uiso 1 1 calc R U . . .
H32C H 0.108996 0.526381 0.824945 0.134 Uiso 1 1 calc R U . . .
C33 C -0.1780(8) 0.4505(6) 0.8341(4) 0.106(3) Uani 1 1 d . . . . .
H33A H -0.224040 0.493190 0.815932 0.159 Uiso 1 1 calc R U . . .
H33B H -0.218581 0.403223 0.820975 0.159 Uiso 1 1 calc R U . . .
H33C H -0.179393 0.454353 0.875982 0.159 Uiso 1 1 calc R U . . .
C43 C 0.9826(9) 0.2245(5) 0.7404(4) 0.096(3) Uani 1 1 d . . . . .
C24 C 0.3434(7) 0.4880(4) 0.5583(3) 0.0711(18) Uani 1 1 d . . . . .
H24 H 0.394928 0.485525 0.526625 0.085 Uiso 1 1 calc R U . . .
C3 C 0.4079(7) 0.0914(4) 0.6078(3) 0.0674(17) Uani 1 1 d . . . . .
H3 H 0.321964 0.079897 0.613553 0.081 Uiso 1 1 calc R U . . .
C26 C 0.1836(7) 0.5522(4) 0.6070(3) 0.0719(19) Uani 1 1 d . . . . .
H26 H 0.126024 0.592999 0.609383 0.086 Uiso 1 1 calc R U . . .
C30 C -0.0447(6) 0.4403(4) 0.7537(3) 0.0692(18) Uani 1 1 d . . . . .
H30A H -0.084931 0.390989 0.744354 0.083 Uiso 1 1 calc R U . . .
H30B H -0.099515 0.479917 0.735113 0.083 Uiso 1 1 calc R U . . .
C5 C 0.5983(7) 0.0606(4) 0.5656(3) 0.0720(19) Uani 1 1 d . . . . .
H5 H 0.646293 0.027251 0.543826 0.086 Uiso 1 1 calc R U . . .
C18 C 0.6059(7) 0.5694(4) 0.6628(4) 0.075(2) Uani 1 1 d . . . . .
H18 H 0.549938 0.600933 0.681934 0.090 Uiso 1 1 calc R U . . .
C22 C 0.4891(7) 0.3565(5) 0.5460(3) 0.078(2) Uani 1 1 d . . . . .
H22A H 0.539635 0.310289 0.550489 0.118 Uiso 1 1 calc R U . . .
H22B H 0.427127 0.351300 0.512876 0.118 Uiso 1 1 calc R U . . .
H22C H 0.545063 0.399345 0.539807 0.118 Uiso 1 1 calc R U . . .
C37 C 0.4392(8) 0.3301(5) 0.9336(3) 0.076(2) Uani 1 1 d . . . . .
H37 H 0.403902 0.345866 0.967931 0.091 Uiso 1 1 calc R U . . .
C9 C 0.9818(6) 0.2025(4) 0.5739(3) 0.0701(19) Uani 1 1 d . . . . .
H9A H 0.998598 0.154312 0.554374 0.084 Uiso 1 1 calc R U . . .
H9B H 1.035900 0.203840 0.610399 0.084 Uiso 1 1 calc R U . . .
C39 C 0.6058(7) 0.2719(5) 0.8863(3) 0.076(2) Uani 1 1 d . . . . .
H39 H 0.686570 0.248209 0.889242 0.091 Uiso 1 1 calc R U . . .
O9 O 0.1104(5) 0.0278(3) 0.50653(19) 0.0792(15) Uani 1 1 d . . . . .
H9AW H 0.125040 0.060299 0.532722 0.17(5) Uiso 1 1 d R . . . .
H9BW H 0.174040 0.073999 0.500922 0.8(4) Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 O6 1.871(4) . ?
Ni2 O5 1.877(4) . ?
Ni2 N3 1.888(5) . ?
Ni2 N4 1.896(5) . ?
Ni2 Na1 3.571(2) . ?
Ni1 O1 1.912(4) . ?
Ni1 N1 1.945(5) . ?
Ni1 O2 1.948(4) . ?
Ni1 N2 1.989(5) . ?
Ni1 N5 2.241(10) . ?
Ni1 Na1 3.550(2) . ?
S1 C43 1.568(10) . ?
Na1 O3 2.398(5) . ?
Na1 O1 2.415(4) . ?
Na1 O8 2.457(5) . ?
Na1 O6 2.475(4) . ?
Na1 O2 2.475(4) . ?
Na1 O5 2.507(4) . ?
Na1 O7 2.508(5) . ?
Na1 O4 2.555(5) . ?
O5 C28 1.314(7) . ?
O1 C7 1.316(7) . ?
O6 C41 1.306(7) . ?
O2 C20 1.310(7) . ?
O7 C23 1.361(7) . ?
O7 C22 1.421(7) . ?
O4 C19 1.367(8) . ?
O4 C21 1.439(7) . ?
O3 C2 1.366(7) . ?
O3 C1 1.429(7) . ?
N3 C29 1.298(8) . ?
N3 C30 1.483(8) . ?
N1 C8 1.287(8) . ?
N1 C9 1.479(7) . ?
O8 C40 1.371(8) . ?
O8 C42 1.428(8) . ?
N2 C14 1.295(8) . ?
N2 C13 1.478(8) . ?
N4 C35 1.297(8) . ?
N4 C34 1.516(8) . ?
N5 C43 1.210(11) . ?
C19 C18 1.352(10) . ?
C19 C20 1.426(8) . ?
C29 C27 1.418(9) . ?
C29 H29 0.9500 . ?
C40 C39 1.369(9) . ?
C40 C41 1.416(8) . ?
C10 C13 1.510(9) . ?
C10 C11 1.517(9) . ?
C10 C9 1.521(9) . ?
C10 C12 1.545(8) . ?
C15 C20 1.396(9) . ?
C15 C16 1.417(10) . ?
C15 C14 1.444(9) . ?
C35 C36 1.421(9) . ?
C35 H35 0.9500 . ?
C31 C34 1.482(10) . ?
C31 C30 1.497(9) . ?
C31 C32 1.508(10) . ?
C31 C33 1.543(9) . ?
C14 H14 0.9500 . ?
C28 C27 1.398(8) . ?
C28 C23 1.433(8) . ?
C23 C24 1.367(9) . ?
C27 C26 1.409(9) . ?
C7 C6 1.392(8) . ?
C7 C2 1.415(8) . ?
C8 C6 1.444(8) . ?
C8 H8 0.9500 . ?
C41 C36 1.408(8) . ?
C6 C5 1.415(9) . ?
C2 C3 1.381(9) . ?
C36 C37 1.423(9) . ?
C16 C17 1.377(11) . ?
C16 H16 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C25 C26 1.365(10) . ?
C25 C24 1.395(11) . ?
C25 H25 0.9500 . ?
C4 C5 1.343(10) . ?
C4 C3 1.398(10) . ?
C4 H4 0.9500 . ?
C17 C18 1.388(11) . ?
C17 H17 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C38 C37 1.317(11) . ?
C38 C39 1.410(11) . ?
C38 H38 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C24 H24 0.9500 . ?
C3 H3 0.9500 . ?
C26 H26 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C5 H5 0.9500 . ?
C18 H18 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C37 H37 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C39 H39 0.9500 . ?
O9 H9AW 0.8451 . ?
O9 H9BW 1.0733 . ?

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
O6 Ni2 O5 82.13(16) . . ?
O6 Ni2 N3 172.5(2) . . ?
O5 Ni2 N3 91.05(18) . . ?
O6 Ni2 N4 92.8(2) . . ?
O5 Ni2 N4 174.90(19) . . ?
N3 Ni2 N4 94.1(2) . . ?
O6 Ni2 Na1 40.71(12) . . ?
O5 Ni2 Na1 41.82(11) . . ?
N3 Ni2 Na1 132.10(16) . . ?
N4 Ni2 Na1 133.14(17) . . ?
O1 Ni1 N1 91.49(19) . . ?
O1 Ni1 O2 81.80(17) . . ?
N1 Ni1 O2 171.71(19) . . ?
O1 Ni1 N2 158.5(2) . . ?
N1 Ni1 N2 94.1(2) . . ?
O2 Ni1 N2 90.5(2) . . ?
O1 Ni1 N5 102.0(3) . . ?
N1 Ni1 N5 85.7(3) . . ?
O2 Ni1 N5 100.4(3) . . ?
N2 Ni1 N5 99.2(3) . . ?
O1 Ni1 Na1 39.84(12) . . ?
N1 Ni1 Na1 131.31(15) . . ?
O2 Ni1 Na1 42.05(12) . . ?
N2 Ni1 Na1 130.35(16) . . ?
N5 Ni1 Na1 102.7(2) . . ?
O3 Na1 O1 65.74(15) . . ?
O3 Na1 O8 87.3(2) . . ?
O1 Na1 O8 86.57(17) . . ?
O3 Na1 O6 89.48(17) . . ?
O1 Na1 O6 142.81(17) . . ?
O8 Na1 O6 63.94(14) . . ?
O3 Na1 O2 126.99(16) . . ?
O1 Na1 O2 62.22(14) . . ?
O8 Na1 O2 98.83(18) . . ?
O6 Na1 O2 140.26(17) . . ?
O3 Na1 O5 87.00(16) . . ?
O1 Na1 O5 139.65(16) . . ?
O8 Na1 O5 122.88(15) . . ?
O6 Na1 O5 59.23(13) . . ?
O2 Na1 O5 128.52(16) . . ?
O3 Na1 O7 85.51(18) . . ?
O1 Na1 O7 84.49(16) . . ?
O8 Na1 O7 170.25(19) . . ?
O6 Na1 O7 122.48(15) . . ?
O2 Na1 O7 80.40(16) . . ?
O5 Na1 O7 63.29(13) . . ?
O3 Na1 O4 165.59(18) . . ?
O1 Na1 O4 124.68(16) . . ?
O8 Na1 O4 102.57(19) . . ?
O6 Na1 O4 85.55(16) . . ?
O2 Na1 O4 62.47(14) . . ?
O5 Na1 O4 78.83(15) . . ?
O7 Na1 O4 85.77(17) . . ?
O3 Na1 Ni1 96.00(12) . . ?
O1 Na1 Ni1 30.48(10) . . ?
O8 Na1 Ni1 91.49(12) . . ?
O6 Na1 Ni1 154.59(12) . . ?
O2 Na1 Ni1 31.81(9) . . ?
O5 Na1 Ni1 145.63(12) . . ?
O7 Na1 Ni1 82.76(11) . . ?
O4 Na1 Ni1 94.26(12) . . ?
O3 Na1 Ni2 90.91(12) . . ?
O1 Na1 Ni2 156.63(13) . . ?
O8 Na1 Ni2 93.48(12) . . ?
O6 Na1 Ni2 29.55(9) . . ?
O2 Na1 Ni2 140.38(12) . . ?
O5 Na1 Ni2 29.94(8) . . ?
O7 Na1 Ni2 93.19(11) . . ?
O4 Na1 Ni2 78.14(11) . . ?
Ni1 Na1 Ni2 171.68(8) . . ?
C28 O5 Ni2 125.4(3) . . ?
C28 O5 Na1 113.1(3) . . ?
Ni2 O5 Na1 108.24(16) . . ?
C7 O1 Ni1 128.8(3) . . ?
C7 O1 Na1 120.0(3) . . ?
Ni1 O1 Na1 109.68(19) . . ?
C41 O6 Ni2 128.0(4) . . ?
C41 O6 Na1 117.4(3) . . ?
Ni2 O6 Na1 109.74(18) . . ?
C20 O2 Ni1 128.8(4) . . ?
C20 O2 Na1 115.4(3) . . ?
Ni1 O2 Na1 106.14(17) . . ?
C23 O7 C22 117.7(5) . . ?
C23 O7 Na1 112.9(3) . . ?
C22 O7 Na1 124.4(4) . . ?
C19 O4 C21 118.5(5) . . ?
C19 O4 Na1 112.7(3) . . ?
C21 O4 Na1 124.3(4) . . ?
C2 O3 C1 118.5(5) . . ?
C2 O3 Na1 120.7(3) . . ?
C1 O3 Na1 120.6(4) . . ?
C29 N3 C30 115.5(5) . . ?
C29 N3 Ni2 122.2(4) . . ?
C30 N3 Ni2 122.2(5) . . ?
C8 N1 C9 115.4(6) . . ?
C8 N1 Ni1 125.8(4) . . ?
C9 N1 Ni1 118.6(5) . . ?
C40 O8 C42 117.8(5) . . ?
C40 O8 Na1 117.7(4) . . ?
C42 O8 Na1 122.5(4) . . ?
C14 N2 C13 115.6(5) . . ?
C14 N2 Ni1 123.2(4) . . ?
C13 N2 Ni1 121.2(4) . . ?
C35 N4 C34 115.0(6) . . ?
C35 N4 Ni2 122.8(4) . . ?
C34 N4 Ni2 122.1(5) . . ?
C43 N5 Ni1 170.6(9) . . ?
C18 C19 O4 125.0(6) . . ?
C18 C19 C20 121.3(7) . . ?
O4 C19 C20 113.7(5) . . ?
N3 C29 C27 127.2(5) . . ?
N3 C29 H29 116.4 . . ?
C27 C29 H29 116.4 . . ?
C39 C40 O8 124.9(6) . . ?
C39 C40 C41 120.8(6) . . ?
O8 C40 C41 114.3(5) . . ?
C13 C10 C11 113.9(6) . . ?
C13 C10 C9 109.2(6) . . ?
C11 C10 C9 110.0(6) . . ?
C13 C10 C12 105.9(6) . . ?
C11 C10 C12 110.6(6) . . ?
C9 C10 C12 106.9(5) . . ?
C20 C15 C16 120.0(6) . . ?
C20 C15 C14 122.0(6) . . ?
C16 C15 C14 117.7(6) . . ?
N4 C35 C36 128.3(6) . . ?
N4 C35 H35 115.9 . . ?
C36 C35 H35 115.9 . . ?
C34 C31 C30 108.6(6) . . ?
C34 C31 C32 112.3(6) . . ?
C30 C31 C32 112.0(6) . . ?
C34 C31 C33 108.0(6) . . ?
C30 C31 C33 106.3(6) . . ?
C32 C31 C33 109.3(6) . . ?
N2 C14 C15 128.0(6) . . ?
N2 C14 H14 116.0 . . ?
C15 C14 H14 116.0 . . ?
O5 C28 C27 123.7(5) . . ?
O5 C28 C23 118.6(5) . . ?
C27 C28 C23 117.7(5) . . ?
O7 C23 C24 125.3(6) . . ?
O7 C23 C28 114.7(5) . . ?
C24 C23 C28 120.0(6) . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 C29 119.3(5) . . ?
C26 C27 C29 119.1(6) . . ?
O1 C7 C6 124.1(5) . . ?
O1 C7 C2 118.4(5) . . ?
C6 C7 C2 117.5(5) . . ?
N1 C8 C6 127.0(6) . . ?
N1 C8 H8 116.5 . . ?
C6 C8 H8 116.5 . . ?
O2 C20 C15 123.4(5) . . ?
O2 C20 C19 118.8(6) . . ?
C15 C20 C19 117.8(6) . . ?
O6 C41 C36 123.7(5) . . ?
O6 C41 C40 118.8(5) . . ?
C36 C41 C40 117.5(5) . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 C8 121.4(5) . . ?
C5 C6 C8 118.0(6) . . ?
O3 C2 C3 124.6(6) . . ?
O3 C2 C7 114.6(5) . . ?
C3 C2 C7 120.8(6) . . ?
C41 C36 C35 119.9(6) . . ?
C41 C36 C37 120.2(6) . . ?
C35 C36 C37 119.6(6) . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C25 C24 120.1(7) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N2 C13 C10 115.3(5) . . ?
N2 C13 H13A 108.4 . . ?
C10 C13 H13A 108.4 . . ?
N2 C13 H13B 108.4 . . ?
C10 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C31 C34 N4 114.2(6) . . ?
C31 C34 H34A 108.7 . . ?
N4 C34 H34A 108.7 . . ?
C31 C34 H34B 108.7 . . ?
N4 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C38 C39 121.5(7) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C43 S1 175.8(10) . . ?
C23 C24 C25 121.1(7) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C25 C26 C27 120.0(7) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
N3 C30 C31 114.6(5) . . ?
N3 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
N3 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C4 C5 C6 121.1(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C19 C18 C17 121.0(7) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
O7 C22 H22A 109.5 . . ?
O7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C38 C37 C36 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
N1 C9 C10 113.1(5) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C40 C39 C38 119.7(7) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
H9AW O9 H9BW 59.1 . . ?

_refine_diff_density_max         2.283
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1952448'
loop_
_audit_author_name
_audit_author_address
'SHOUVIK CHATTOPADHYAY'
;Jadavpur University
India
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H56 N4 Na Ni2 O8, C N S, C H4 O'
_chemical_formula_sum            'C48 H60 N5 Na Ni2 O9 S'
_chemical_formula_weight         1023.44

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.2672(17)
_cell_length_b                   17.8828(19)
_cell_length_c                   19.158(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.963(3)
_cell_angle_gamma                90
_cell_volume                     5003.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      27.321

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.861
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66154
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.800
_diffrn_reflns_theta_max         27.321
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11291
_reflns_number_gt                5915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0959P)²+5.4202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11115
_refine_ls_number_parameters     624
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.2284
_refine_ls_wR_factor_gt          0.1713
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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
C23 C 0.1360(11) 0.7880(6) 0.2200(6) 0.143(5) Uani 0.813(12) 1 d D . P A 1
H23A H 0.166799 0.740795 0.230722 0.215 Uiso 0.813(12) 1 calc R U P A 1
H23B H 0.131320 0.802171 0.170682 0.215 Uiso 0.813(12) 1 calc R U P A 1
H23C H 0.075702 0.783858 0.225621 0.215 Uiso 0.813(12) 1 calc R U P A 1
C24 C 0.0879(7) 0.6413(6) 0.3554(6) 0.128(4) Uani 0.813(12) 1 d . . P A 1
H24A H 0.090529 0.694464 0.362590 0.191 Uiso 0.813(12) 1 calc R U P A 1
H24B H 0.047165 0.619779 0.379771 0.191 Uiso 0.813(12) 1 calc R U P A 1
H24C H 0.065804 0.630510 0.304146 0.191 Uiso 0.813(12) 1 calc R U P A 1
C23A C 0.199(2) 0.8141(16) 0.2227(16) 0.051(7) Uani 0.187(12) 1 d . . P A 2
H23D H 0.261254 0.823010 0.223074 0.076 Uiso 0.187(12) 1 calc R U P A 2
H23E H 0.158232 0.832480 0.177882 0.076 Uiso 0.187(12) 1 calc R U P A 2
H23F H 0.189651 0.761395 0.226654 0.076 Uiso 0.187(12) 1 calc R U P A 2
C24A C 0.198(4) 0.563(3) 0.442(3) 0.15(2) Uani 0.187(12) 1 d . . P A 2
H24D H 0.216092 0.515949 0.427854 0.229 Uiso 0.187(12) 1 calc R U P A 2
H24E H 0.144885 0.556512 0.459427 0.229 Uiso 0.187(12) 1 calc R U P A 2
H24F H 0.246706 0.584176 0.480747 0.229 Uiso 0.187(12) 1 calc R U P A 2
Ni2 Ni 0.40491(5) 0.74403(4) 0.22488(3) 0.0643(2) Uani 1 1 d . . . . .
Ni1 Ni 0.33038(4) 0.72389(3) 0.56214(3) 0.0557(2) Uani 1 1 d . . . . .
Na1 Na 0.36311(13) 0.73111(11) 0.39198(9) 0.0614(5) Uani 1 1 d . . . . .
O5 O 0.3459(2) 0.68006(19) 0.27190(17) 0.0639(8) Uani 1 1 d . . . . .
O3 O 0.5018(2) 0.6458(2) 0.43098(18) 0.0696(9) Uani 1 1 d . . . . .
N1 N 0.3537(3) 0.6536(2) 0.6368(2) 0.0593(10) Uani 1 1 d . . . . .
O2 O 0.2877(2) 0.77944(19) 0.47774(18) 0.0667(9) Uani 1 1 d . . . . .
N2 N 0.2917(3) 0.7933(2) 0.6195(2) 0.0612(10) Uani 1 1 d . . . . .
O1 O 0.3917(2) 0.67043(18) 0.50886(16) 0.0576(8) Uani 1 1 d . . . . .
O7 O 0.2381(3) 0.6306(2) 0.3435(2) 0.0789(10) Uani 1 1 d . . . . .
O6 O 0.4309(2) 0.7978(2) 0.31081(18) 0.0686(9) Uani 1 1 d . . . . .
C46 C 0.4840(8) 0.8835(7) 0.5457(8) 0.212(6) Uani 1 1 d D . . . .
H46A H 0.496830 0.898338 0.595848 0.318 Uiso 1 1 calc R U . . .
H46B H 0.493643 0.925208 0.517256 0.318 Uiso 1 1 calc R U . . .
H46C H 0.421532 0.867212 0.527770 0.318 Uiso 1 1 calc R U . . .
C9 C 0.4137(3) 0.6005(3) 0.6473(2) 0.0607(12) Uani 1 1 d . . . . .
H9 H 0.416874 0.567437 0.685422 0.073 Uiso 1 1 calc R U . . .
O4 O 0.2179(4) 0.8202(2) 0.3427(2) 0.1019(14) Uani 1 1 d . . . . .
O8 O 0.4851(3) 0.8299(3) 0.4482(2) 0.1080(16) Uani 1 1 d . . . . .
N4 N 0.4427(4) 0.8210(3) 0.1751(3) 0.0796(13) Uani 1 1 d . . . . .
N3 N 0.3983(3) 0.6784(3) 0.1480(2) 0.0752(12) Uani 1 1 d . . . . .
C3 C 0.5231(3) 0.6101(3) 0.4969(3) 0.0587(12) Uani 1 1 d . . . . .
C8 C 0.4603(3) 0.6247(2) 0.5376(2) 0.0518(10) Uani 1 1 d . . . . .
C7 C 0.4750(3) 0.5886(3) 0.6053(2) 0.0561(11) Uani 1 1 d . . . . .
C6 C 0.5493(4) 0.5388(3) 0.6307(3) 0.0673(13) Uani 1 1 d . . . . .
H6 H 0.557715 0.513863 0.674783 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6087(4) 0.5272(3) 0.5906(3) 0.0780(16) Uani 1 1 d . . . . .
H5 H 0.657939 0.494772 0.607690 0.094 Uiso 1 1 calc R U . . .
C4 C 0.5963(4) 0.5634(3) 0.5246(3) 0.0712(14) Uani 1 1 d . . . . .
H4 H 0.638272 0.555988 0.498594 0.085 Uiso 1 1 calc R U . . .
C21 C 0.2220(3) 0.8294(3) 0.4652(3) 0.0651(13) Uani 1 1 d . . . . .
C20 C 0.1804(4) 0.8520(3) 0.3919(3) 0.0806(16) Uani 1 1 d . . . . .
C19 C 0.1090(5) 0.9023(4) 0.3768(5) 0.103(2) Uani 1 1 d . . . . .
H19 H 0.079694 0.915144 0.328617 0.124 Uiso 1 1 calc R U . . .
C18 C 0.0799(5) 0.9342(4) 0.4323(6) 0.116(3) Uani 1 1 d . . . . .
H18 H 0.031604 0.968053 0.420759 0.139 Uiso 1 1 calc R U . . .
C17 C 0.1212(5) 0.9165(4) 0.5031(5) 0.100(2) Uani 1 1 d . . . . .
H17 H 0.102560 0.939282 0.539995 0.120 Uiso 1 1 calc R U . . .
C16 C 0.1921(4) 0.8636(3) 0.5203(3) 0.0711(14) Uani 1 1 d . . . . .
C15 C 0.2349(4) 0.8470(3) 0.5948(3) 0.0709(14) Uani 1 1 d . . . . .
H15 H 0.220727 0.877842 0.629061 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3385(4) 0.7889(3) 0.6985(3) 0.0750(15) Uani 1 1 d . . . . .
H14A H 0.325640 0.834115 0.721737 0.090 Uiso 1 1 calc R U . . .
H14B H 0.404048 0.786578 0.706065 0.090 Uiso 1 1 calc R U . . .
C11 C 0.3095(4) 0.7220(3) 0.7346(3) 0.0694(14) Uani 1 1 d . . . . .
C10 C 0.2915(4) 0.6554(3) 0.6831(3) 0.0753(15) Uani 1 1 d . . . . .
H10A H 0.298960 0.609690 0.711464 0.090 Uiso 1 1 calc R U . . .
H10B H 0.228697 0.657415 0.652162 0.090 Uiso 1 1 calc R U . . .
C13 C 0.2237(5) 0.7384(4) 0.7560(4) 0.115(3) Uani 1 1 d . . . . .
H13A H 0.206975 0.695101 0.778724 0.173 Uiso 1 1 calc R U . . .
H13B H 0.234825 0.779636 0.789527 0.173 Uiso 1 1 calc R U . . .
H13C H 0.174916 0.751011 0.713176 0.173 Uiso 1 1 calc R U . . .
C12 C 0.3897(5) 0.7032(5) 0.8031(3) 0.109(2) Uani 1 1 d . . . . .
H12A H 0.443717 0.692852 0.788830 0.164 Uiso 1 1 calc R U . . .
H12B H 0.400868 0.744897 0.836042 0.164 Uiso 1 1 calc R U . . .
H12C H 0.374085 0.660063 0.826880 0.164 Uiso 1 1 calc R U . . .
C22 C 0.1858(9) 0.8427(5) 0.2682(4) 0.170(5) Uani 1 1 d D . . . .
H22A H 0.147352 0.886505 0.264890 0.204 Uiso 1 1 calc R U . A 1
H22B H 0.238087 0.857280 0.252184 0.204 Uiso 1 1 calc R U . A 1
C2 C 0.5619(4) 0.6335(4) 0.3856(3) 0.0913(19) Uani 1 1 d . . . . .
H2A H 0.529443 0.645032 0.335173 0.110 Uiso 1 1 calc R U . . .
H2B H 0.580138 0.581416 0.388223 0.110 Uiso 1 1 calc R U . . .
C1 C 0.6428(5) 0.6806(5) 0.4098(5) 0.128(3) Uani 1 1 d . . . . .
H1A H 0.681862 0.671934 0.379402 0.192 Uiso 1 1 calc R U . . .
H1B H 0.624675 0.732166 0.406538 0.192 Uiso 1 1 calc R U . . .
H1C H 0.675271 0.668675 0.459485 0.192 Uiso 1 1 calc R U . . .
C43 C 0.5263(4) 0.8683(3) 0.4056(4) 0.0846(17) Uani 1 1 d . . . . .
C42 C 0.5940(5) 0.9207(4) 0.4298(5) 0.114(3) Uani 1 1 d . . . . .
H42 H 0.616135 0.930771 0.479434 0.137 Uiso 1 1 calc R U . . .
C41 C 0.6292(7) 0.9582(5) 0.3824(6) 0.146(4) Uani 1 1 d . . . . .
H41 H 0.674796 0.993621 0.400186 0.175 Uiso 1 1 calc R U . . .
C40 C 0.5987(7) 0.9446(4) 0.3096(6) 0.133(3) Uani 1 1 d . . . . .
H40 H 0.622425 0.971404 0.277643 0.160 Uiso 1 1 calc R U . . .
C39 C 0.5300(5) 0.8888(3) 0.2823(4) 0.0905(19) Uani 1 1 d . . . . .
C38 C 0.4942(5) 0.8760(4) 0.2057(4) 0.100(2) Uani 1 1 d . . . . .
H38 H 0.509431 0.910684 0.174937 0.120 Uiso 1 1 calc R U . . .
C37 C 0.4015(5) 0.8222(4) 0.0953(3) 0.109(3) Uani 1 1 d . . . . .
H37A H 0.414936 0.869847 0.076557 0.131 Uiso 1 1 calc R U . . .
H37B H 0.335567 0.818070 0.084418 0.131 Uiso 1 1 calc R U . . .
C34 C 0.4363(5) 0.7588(4) 0.0557(3) 0.096(2) Uani 1 1 d . . . . .
C33 C 0.4630(5) 0.6918(4) 0.1061(3) 0.093(2) Uani 1 1 d . . . . .
H33A H 0.465901 0.647705 0.077358 0.112 Uiso 1 1 calc R U . . .
H33B H 0.523567 0.700036 0.139576 0.112 Uiso 1 1 calc R U . . .
C32 C 0.3506(5) 0.6182(4) 0.1357(3) 0.0844(18) Uani 1 1 d . . . . .
H32 H 0.356359 0.588167 0.097609 0.101 Uiso 1 1 calc R U . . .
C30 C 0.2900(4) 0.5928(3) 0.1743(3) 0.0726(15) Uani 1 1 d . . . . .
C29 C 0.2309(5) 0.5323(4) 0.1462(4) 0.100(2) Uani 1 1 d . . . . .
H29 H 0.231823 0.510022 0.102567 0.119 Uiso 1 1 calc R U . . .
C28 C 0.1725(5) 0.5060(4) 0.1824(5) 0.109(2) Uani 1 1 d . . . . .
H28 H 0.132809 0.466865 0.162886 0.131 Uiso 1 1 calc R U . . .
C27 C 0.1723(4) 0.5380(4) 0.2487(4) 0.0903(18) Uani 1 1 d . . . . .
H27 H 0.132486 0.520060 0.273323 0.108 Uiso 1 1 calc R U . . .
C26 C 0.2307(4) 0.5960(3) 0.2779(3) 0.0703(14) Uani 1 1 d . . . . .
C25 C 0.1762(5) 0.6106(5) 0.3843(4) 0.108(2) Uani 1 1 d . . . . .
H25A H 0.171211 0.556567 0.385197 0.130 Uiso 1 1 calc R U . A 1
H25B H 0.201358 0.627586 0.434234 0.130 Uiso 1 1 calc R U . A 1
C31 C 0.2912(3) 0.6248(3) 0.2412(3) 0.0621(12) Uani 1 1 d . . . . .
C36 C 0.5218(6) 0.7866(5) 0.0367(5) 0.149(4) Uani 1 1 d . . . . .
H36A H 0.505989 0.829062 0.004755 0.223 Uiso 1 1 calc R U . . .
H36B H 0.567859 0.800841 0.080604 0.223 Uiso 1 1 calc R U . . .
H36C H 0.545049 0.747415 0.012799 0.223 Uiso 1 1 calc R U . . .
C35 C 0.3612(7) 0.7383(6) -0.0132(4) 0.153(4) Uani 1 1 d . . . . .
H35A H 0.345452 0.781468 -0.044232 0.230 Uiso 1 1 calc R U . . .
H35B H 0.382484 0.699245 -0.038559 0.230 Uiso 1 1 calc R U . . .
H35C H 0.308196 0.721399 -0.000497 0.230 Uiso 1 1 calc R U . . .
C44 C 0.4938(4) 0.8495(3) 0.3307(3) 0.0694(14) Uani 1 1 d . . . . .
C45 C 0.5414(10) 0.8258(6) 0.5403(8) 0.196(6) Uani 1 1 d D . . . .
H45A H 0.531897 0.779820 0.563969 0.235 Uiso 1 1 calc R U . . .
H45B H 0.605724 0.839196 0.553205 0.235 Uiso 1 1 calc R U . . .
S1 S -0.0970(2) 1.04340(15) 0.29089(14) 0.1497(10) Uani 1 1 d . . . . .
C47 C -0.1989(7) 1.0463(4) 0.2426(5) 0.105(2) Uani 1 1 d . . . . .
N5 N -0.2744(6) 1.0507(5) 0.2038(6) 0.157(3) Uani 1 1 d . . . . .
O1S O -0.4137(11) 1.0049(12) 0.0954(9) 0.314(7) Uani 1 1 d D . . . .
C48 C -0.3662(12) 0.9997(12) 0.0421(8) 0.295(11) Uani 1 1 d D . . . .
H48A H -0.332112 1.044858 0.042161 0.442 Uiso 1 1 calc R U . . .
H48B H -0.409350 0.992758 -0.005202 0.442 Uiso 1 1 calc R U . . .
H48C H -0.324876 0.957957 0.053098 0.442 Uiso 1 1 calc R U . . .
H1 H -0.366(12) 1.031(12) 0.136(9) 0.39(16) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C23 C22 1.406(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.410(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23A C22 1.08(3) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A C25 1.36(5) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
Ni2 O5 1.845(3) . ?
Ni2 O6 1.847(3) . ?
Ni2 N4 1.860(5) . ?
Ni2 N3 1.863(5) . ?
Ni2 Na1 3.4499(17) . ?
Ni1 O1 1.842(3) . ?
Ni1 O2 1.847(3) . ?
Ni1 N1 1.858(4) . ?
Ni1 N2 1.864(4) . ?
Ni1 Na1 3.4417(17) . ?
Na1 O1 2.411(3) . ?
Na1 O5 2.417(4) . ?
Na1 O6 2.419(4) . ?
Na1 O2 2.424(4) . ?
Na1 O3 2.539(4) . ?
Na1 O8 2.565(5) . ?
Na1 O7 2.589(4) . ?
Na1 O4 2.669(5) . ?
O5 C31 1.317(6) . ?
O3 C3 1.368(6) . ?
O3 C2 1.453(6) . ?
N1 C9 1.296(6) . ?
N1 C10 1.476(6) . ?
O2 C21 1.313(6) . ?
N2 C15 1.288(6) . ?
N2 C14 1.475(6) . ?
O1 C8 1.316(5) . ?
O7 C26 1.375(7) . ?
O7 C25 1.437(7) . ?
O6 C44 1.308(6) . ?
C46 C45 1.377(12) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C9 C7 1.416(6) . ?
C9 H9 0.9300 . ?
O4 C20 1.363(7) . ?
O4 C22 1.425(8) . ?
O8 C43 1.354(7) . ?
O8 C45 1.724(15) . ?
N4 C38 1.288(8) . ?
N4 C37 1.474(8) . ?
N3 C32 1.283(8) . ?
N3 C33 1.463(7) . ?
C3 C4 1.372(7) . ?
C3 C8 1.425(6) . ?
C8 C7 1.407(6) . ?
C7 C6 1.412(7) . ?
C6 C5 1.366(7) . ?
C6 H6 0.9300 . ?
C5 C4 1.382(7) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C21 C16 1.406(7) . ?
C21 C20 1.421(7) . ?
C20 C19 1.377(9) . ?
C19 C18 1.387(11) . ?
C19 H19 0.9300 . ?
C18 C17 1.356(11) . ?
C18 H18 0.9300 . ?
C17 C16 1.403(8) . ?
C17 H17 0.9300 . ?
C16 C15 1.416(8) . ?
C15 H15 0.9300 . ?
C14 C11 1.511(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C11 C13 1.510(8) . ?
C11 C10 1.520(7) . ?
C11 C12 1.547(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C2 C1 1.454(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C43 C42 1.372(8) . ?
C43 C44 1.415(8) . ?
C42 C41 1.358(11) . ?
C42 H42 0.9300 . ?
C41 C40 1.358(12) . ?
C41 H41 0.9300 . ?
C40 C39 1.432(10) . ?
C40 H40 0.9300 . ?
C39 C44 1.400(8) . ?
C39 C38 1.426(10) . ?
C38 H38 0.9300 . ?
C37 C34 1.542(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C34 C33 1.519(8) . ?
C34 C35 1.519(11) . ?
C34 C36 1.537(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 C30 1.417(9) . ?
C32 H32 0.9300 . ?
C30 C31 1.399(7) . ?
C30 C29 1.412(8) . ?
C29 C28 1.362(10) . ?
C29 H29 0.9300 . ?
C28 C27 1.394(10) . ?
C28 H28 0.9300 . ?
C27 C26 1.375(8) . ?
C27 H27 0.9300 . ?
C26 C31 1.410(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
S1 C47 1.561(11) . ?
C47 N5 1.178(10) . ?
O1S C48 1.419(14) . ?
O1S H1 1.02(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C25 C24A H24D 109.5 . . ?
C25 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C25 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O5 Ni2 O6 84.03(15) . . ?
O5 Ni2 N4 167.96(18) . . ?
O6 Ni2 N4 93.1(2) . . ?
O5 Ni2 N3 94.26(19) . . ?
O6 Ni2 N3 168.75(19) . . ?
N4 Ni2 N3 90.8(2) . . ?
O5 Ni2 Na1 41.98(11) . . ?
O6 Ni2 Na1 42.05(11) . . ?
N4 Ni2 Na1 133.98(17) . . ?
N3 Ni2 Na1 135.22(16) . . ?
O1 Ni1 O2 84.28(14) . . ?
O1 Ni1 N1 93.54(15) . . ?
O2 Ni1 N1 167.65(17) . . ?
O1 Ni1 N2 166.43(17) . . ?
O2 Ni1 N2 93.81(16) . . ?
N1 Ni1 N2 91.08(17) . . ?
O1 Ni1 Na1 41.97(10) . . ?
O2 Ni1 Na1 42.44(11) . . ?
N1 Ni1 Na1 134.95(12) . . ?
N2 Ni1 Na1 133.77(13) . . ?
O1 Na1 O5 130.85(14) . . ?
O1 Na1 O6 145.44(14) . . ?
O5 Na1 O6 61.47(12) . . ?
O1 Na1 O2 61.58(11) . . ?
O5 Na1 O2 147.01(14) . . ?
O6 Na1 O2 129.55(15) . . ?
O1 Na1 O3 63.04(11) . . ?
O5 Na1 O3 84.43(12) . . ?
O6 Na1 O3 90.51(13) . . ?
O2 Na1 O3 122.34(13) . . ?
O1 Na1 O8 90.40(14) . . ?
O5 Na1 O8 121.60(14) . . ?
O6 Na1 O8 62.37(14) . . ?
O2 Na1 O8 84.24(15) . . ?
O3 Na1 O8 81.31(16) . . ?
O1 Na1 O7 86.30(13) . . ?
O5 Na1 O7 62.12(12) . . ?
O6 Na1 O7 121.38(14) . . ?
O2 Na1 O7 92.57(14) . . ?
O3 Na1 O7 98.78(14) . . ?
O8 Na1 O7 176.22(15) . . ?
O1 Na1 O4 120.29(14) . . ?
O5 Na1 O4 92.30(13) . . ?
O6 Na1 O4 86.84(15) . . ?
O2 Na1 O4 61.15(13) . . ?
O3 Na1 O4 176.51(14) . . ?
O8 Na1 O4 99.43(18) . . ?
O7 Na1 O4 80.71(14) . . ?
O1 Na1 Ni1 30.72(7) . . ?
O5 Na1 Ni1 151.88(11) . . ?
O6 Na1 Ni1 146.62(11) . . ?
O2 Na1 Ni1 30.95(8) . . ?
O3 Na1 Ni1 92.17(9) . . ?
O8 Na1 Ni1 85.18(11) . . ?
O7 Na1 Ni1 91.04(9) . . ?
O4 Na1 Ni1 91.30(11) . . ?
O1 Na1 Ni2 149.28(10) . . ?
O5 Na1 Ni2 30.70(8) . . ?
O6 Na1 Ni2 30.76(9) . . ?
O2 Na1 Ni2 149.11(10) . . ?
O3 Na1 Ni2 87.08(8) . . ?
O8 Na1 Ni2 92.04(11) . . ?
O7 Na1 Ni2 91.73(10) . . ?
O4 Na1 Ni2 89.47(11) . . ?
Ni1 Na1 Ni2 177.21(7) . . ?
C31 O5 Ni2 125.7(3) . . ?
C31 O5 Na1 125.9(3) . . ?
Ni2 O5 Na1 107.32(16) . . ?
C3 O3 C2 117.5(4) . . ?
C3 O3 Na1 120.3(3) . . ?
C2 O3 Na1 122.2(3) . . ?
C9 N1 C10 118.2(4) . . ?
C9 N1 Ni1 125.7(3) . . ?
C10 N1 Ni1 115.8(3) . . ?
C21 O2 Ni1 125.6(3) . . ?
C21 O2 Na1 127.4(3) . . ?
Ni1 O2 Na1 106.61(15) . . ?
C15 N2 C14 119.3(4) . . ?
C15 N2 Ni1 125.1(4) . . ?
C14 N2 Ni1 115.3(3) . . ?
C8 O1 Ni1 124.2(3) . . ?
C8 O1 Na1 125.1(3) . . ?
Ni1 O1 Na1 107.31(14) . . ?
C26 O7 C25 119.6(5) . . ?
C26 O7 Na1 119.7(3) . . ?
C25 O7 Na1 120.7(4) . . ?
C44 O6 Ni2 125.2(3) . . ?
C44 O6 Na1 125.2(3) . . ?
Ni2 O6 Na1 107.19(16) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 C9 C7 125.3(4) . . ?
N1 C9 H9 117.4 . . ?
C7 C9 H9 117.4 . . ?
C20 O4 C22 118.9(7) . . ?
C20 O4 Na1 118.5(3) . . ?
C22 O4 Na1 122.0(6) . . ?
C43 O8 C45 117.2(6) . . ?
C43 O8 Na1 120.3(4) . . ?
C45 O8 Na1 119.0(4) . . ?
C38 N4 C37 118.7(6) . . ?
C38 N4 Ni2 124.9(5) . . ?
C37 N4 Ni2 116.1(5) . . ?
C32 N3 C33 118.3(5) . . ?
C32 N3 Ni2 124.8(4) . . ?
C33 N3 Ni2 116.2(5) . . ?
O3 C3 C4 126.1(4) . . ?
O3 C3 C8 113.8(4) . . ?
C4 C3 C8 120.1(5) . . ?
O1 C8 C7 124.4(4) . . ?
O1 C8 C3 117.7(4) . . ?
C7 C8 C3 117.9(4) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 C9 120.0(4) . . ?
C6 C7 C9 119.8(4) . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
O2 C21 C16 123.8(5) . . ?
O2 C21 C20 118.2(5) . . ?
C16 C21 C20 118.0(5) . . ?
O4 C20 C19 126.5(6) . . ?
O4 C20 C21 114.1(5) . . ?
C19 C20 C21 119.4(7) . . ?
C20 C19 C18 121.2(7) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C17 C18 C19 120.7(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C17 C16 119.6(7) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C16 C21 120.9(6) . . ?
C17 C16 C15 118.4(6) . . ?
C21 C16 C15 120.7(5) . . ?
N2 C15 C16 126.1(5) . . ?
N2 C15 H15 116.9 . . ?
C16 C15 H15 116.9 . . ?
N2 C14 C11 113.2(5) . . ?
N2 C14 H14A 108.9 . . ?
C11 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
C11 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C13 C11 C14 111.2(5) . . ?
C13 C11 C10 108.7(5) . . ?
C14 C11 C10 110.2(4) . . ?
C13 C11 C12 110.3(5) . . ?
C14 C11 C12 107.2(5) . . ?
C10 C11 C12 109.2(5) . . ?
N1 C10 C11 112.4(4) . . ?
N1 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C23A C22 O4 125.7(17) . . ?
C23 C22 O4 115.1(8) . . ?
C23 C22 H22A 108.5 . . ?
O4 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
O4 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
O3 C2 C1 110.3(6) . . ?
O3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O8 C43 C42 125.5(6) . . ?
O8 C43 C44 113.9(5) . . ?
C42 C43 C44 120.7(6) . . ?
C41 C42 C43 121.2(8) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C41 C40 121.0(8) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C40 C39 119.7(8) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C44 C39 C38 119.7(6) . . ?
C44 C39 C40 119.7(7) . . ?
C38 C39 C40 120.5(7) . . ?
N4 C38 C39 126.1(6) . . ?
N4 C38 H38 116.9 . . ?
C39 C38 H38 116.9 . . ?
N4 C37 C34 113.4(5) . . ?
N4 C37 H37A 108.9 . . ?
C34 C37 H37A 108.9 . . ?
N4 C37 H37B 108.9 . . ?
C34 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C33 C34 C35 111.0(7) . . ?
C33 C34 C36 108.5(6) . . ?
C35 C34 C36 110.5(6) . . ?
C33 C34 C37 109.5(4) . . ?
C35 C34 C37 108.9(6) . . ?
C36 C34 C37 108.5(7) . . ?
N3 C33 C34 112.2(5) . . ?
N3 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
N3 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N3 C32 C30 126.5(5) . . ?
N3 C32 H32 116.8 . . ?
C30 C32 H32 116.8 . . ?
C31 C30 C29 119.9(6) . . ?
C31 C30 C32 120.8(5) . . ?
C29 C30 C32 119.2(6) . . ?
C28 C29 C30 120.7(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C28 C27 119.8(7) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C26 C27 C28 120.5(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C26 O7 125.6(6) . . ?
C27 C26 C31 120.8(6) . . ?
O7 C26 C31 113.6(5) . . ?
C24A C25 O7 124(2) . . ?
C24 C25 O7 113.3(7) . . ?
C24 C25 H25A 108.9 . . ?
O7 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
O7 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
O5 C31 C30 123.5(5) . . ?
O5 C31 C26 118.3(5) . . ?
C30 C31 C26 118.2(5) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C44 C39 124.0(6) . . ?
O6 C44 C43 118.3(5) . . ?
C39 C44 C43 117.7(6) . . ?
C46 C45 O8 84.7(12) . . ?
C46 C45 H45A 114.5 . . ?
O8 C45 H45A 114.5 . . ?
C46 C45 H45B 114.5 . . ?
O8 C45 H45B 114.5 . . ?
H45A C45 H45B 111.6 . . ?
N5 C47 S1 176.7(9) . . ?
C48 O1S H1 100(10) . . ?
O1S C48 H48A 109.5 . . ?
O1S C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O1S C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
O6 Ni2 O5 C31 169.0(4) . . . . ?
N4 Ni2 O5 C31 92.5(10) . . . . ?
N3 Ni2 O5 C31 -22.1(4) . . . . ?
Na1 Ni2 O5 C31 169.0(5) . . . . ?
O6 Ni2 O5 Na1 0.07(16) . . . . ?
N4 Ni2 O5 Na1 -76.4(10) . . . . ?
N3 Ni2 O5 Na1 168.91(18) . . . . ?
O1 Ni1 N1 C9 15.1(4) . . . . ?
O2 Ni1 N1 C9 94.5(8) . . . . ?
N2 Ni1 N1 C9 -152.1(4) . . . . ?
Na1 Ni1 N1 C9 22.9(5) . . . . ?
O1 Ni1 N1 C10 -158.8(4) . . . . ?
O2 Ni1 N1 C10 -79.4(8) . . . . ?
N2 Ni1 N1 C10 34.0(4) . . . . ?
Na1 Ni1 N1 C10 -151.0(3) . . . . ?
O1 Ni1 O2 C21 169.4(4) . . . . ?
N1 Ni1 O2 C21 89.0(8) . . . . ?
N2 Ni1 O2 C21 -24.1(4) . . . . ?
Na1 Ni1 O2 C21 173.3(5) . . . . ?
O1 Ni1 O2 Na1 -3.88(16) . . . . ?
N1 Ni1 O2 Na1 -84.3(8) . . . . ?
N2 Ni1 O2 Na1 162.64(18) . . . . ?
O1 Ni1 N2 C15 96.4(8) . . . . ?
O2 Ni1 N2 C15 15.0(4) . . . . ?
N1 Ni1 N2 C15 -153.7(4) . . . . ?
Na1 Ni1 N2 C15 31.2(5) . . . . ?
O1 Ni1 N2 C14 -77.3(8) . . . . ?
O2 Ni1 N2 C14 -158.7(4) . . . . ?
N1 Ni1 N2 C14 32.7(4) . . . . ?
Na1 Ni1 N2 C14 -142.5(3) . . . . ?
O2 Ni1 O1 C8 163.9(4) . . . . ?
N1 Ni1 O1 C8 -28.3(4) . . . . ?
N2 Ni1 O1 C8 81.4(8) . . . . ?
Na1 Ni1 O1 C8 160.0(4) . . . . ?
O2 Ni1 O1 Na1 3.91(16) . . . . ?
N1 Ni1 O1 Na1 171.72(17) . . . . ?
N2 Ni1 O1 Na1 -78.6(7) . . . . ?
O5 Ni2 O6 C44 163.1(4) . . . . ?
N4 Ni2 O6 C44 -28.6(4) . . . . ?
N3 Ni2 O6 C44 81.4(11) . . . . ?
Na1 Ni2 O6 C44 163.2(5) . . . . ?
O5 Ni2 O6 Na1 -0.07(16) . . . . ?
N4 Ni2 O6 Na1 168.2(2) . . . . ?
N3 Ni2 O6 Na1 -81.8(10) . . . . ?
C10 N1 C9 C7 176.6(5) . . . . ?
Ni1 N1 C9 C7 2.9(7) . . . . ?
O5 Ni2 N4 C38 94.0(11) . . . . ?
O6 Ni2 N4 C38 18.4(5) . . . . ?
N3 Ni2 N4 C38 -151.0(5) . . . . ?
Na1 Ni2 N4 C38 29.4(6) . . . . ?
O5 Ni2 N4 C37 -78.9(10) . . . . ?
O6 Ni2 N4 C37 -154.5(4) . . . . ?
N3 Ni2 N4 C37 36.1(4) . . . . ?
Na1 Ni2 N4 C37 -143.5(3) . . . . ?
O5 Ni2 N3 C32 10.6(5) . . . . ?
O6 Ni2 N3 C32 91.3(11) . . . . ?
N4 Ni2 N3 C32 -158.5(5) . . . . ?
Na1 Ni2 N3 C32 21.1(6) . . . . ?
O5 Ni2 N3 C33 -159.9(4) . . . . ?
O6 Ni2 N3 C33 -79.1(11) . . . . ?
N4 Ni2 N3 C33 31.0(4) . . . . ?
Na1 Ni2 N3 C33 -149.4(3) . . . . ?
C2 O3 C3 C4 0.0(8) . . . . ?
Na1 O3 C3 C4 -179.3(4) . . . . ?
C2 O3 C3 C8 -179.5(5) . . . . ?
Na1 O3 C3 C8 1.2(5) . . . . ?
Ni1 O1 C8 C7 24.9(6) . . . . ?
Na1 O1 C8 C7 -178.7(3) . . . . ?
Ni1 O1 C8 C3 -156.0(3) . . . . ?
Na1 O1 C8 C3 0.5(6) . . . . ?
O3 C3 C8 O1 -1.1(6) . . . . ?
C4 C3 C8 O1 179.4(4) . . . . ?
O3 C3 C8 C7 178.1(4) . . . . ?
C4 C3 C8 C7 -1.4(7) . . . . ?
O1 C8 C7 C6 178.3(4) . . . . ?
C3 C8 C7 C6 -0.9(7) . . . . ?
O1 C8 C7 C9 0.0(7) . . . . ?
C3 C8 C7 C9 -179.1(4) . . . . ?
N1 C9 C7 C8 -14.7(8) . . . . ?
N1 C9 C7 C6 167.0(5) . . . . ?
C8 C7 C6 C5 1.9(7) . . . . ?
C9 C7 C6 C5 -179.8(5) . . . . ?
C7 C6 C5 C4 -0.6(8) . . . . ?
O3 C3 C4 C5 -176.7(5) . . . . ?
C8 C3 C4 C5 2.7(8) . . . . ?
C6 C5 C4 C3 -1.7(9) . . . . ?
Ni1 O2 C21 C16 19.0(7) . . . . ?
Na1 O2 C21 C16 -169.2(4) . . . . ?
Ni1 O2 C21 C20 -162.9(4) . . . . ?
Na1 O2 C21 C20 8.9(7) . . . . ?
C22 O4 C20 C19 3.8(10) . . . . ?
Na1 O4 C20 C19 176.2(5) . . . . ?
C22 O4 C20 C21 -175.7(6) . . . . ?
Na1 O4 C20 C21 -3.3(6) . . . . ?
O2 C21 C20 O4 -2.8(7) . . . . ?
C16 C21 C20 O4 175.4(5) . . . . ?
O2 C21 C20 C19 177.6(5) . . . . ?
C16 C21 C20 C19 -4.1(8) . . . . ?
O4 C20 C19 C18 -176.3(6) . . . . ?
C21 C20 C19 C18 3.2(10) . . . . ?
C20 C19 C18 C17 -0.1(11) . . . . ?
C19 C18 C17 C16 -2.0(11) . . . . ?
C18 C17 C16 C21 1.0(9) . . . . ?
C18 C17 C16 C15 179.0(6) . . . . ?
O2 C21 C16 C17 -179.8(5) . . . . ?
C20 C21 C16 C17 2.1(8) . . . . ?
O2 C21 C16 C15 2.2(8) . . . . ?
C20 C21 C16 C15 -175.9(5) . . . . ?
C14 N2 C15 C16 173.0(5) . . . . ?
Ni1 N2 C15 C16 -0.4(8) . . . . ?
C17 C16 C15 N2 170.0(5) . . . . ?
C21 C16 C15 N2 -12.0(9) . . . . ?
C15 N2 C14 C11 112.8(5) . . . . ?
Ni1 N2 C14 C11 -73.2(5) . . . . ?
N2 C14 C11 C13 -85.1(6) . . . . ?
N2 C14 C11 C10 35.6(6) . . . . ?
N2 C14 C11 C12 154.2(5) . . . . ?
C9 N1 C10 C11 112.3(5) . . . . ?
Ni1 N1 C10 C11 -73.4(5) . . . . ?
C13 C11 C10 N1 156.8(5) . . . . ?
C14 C11 C10 N1 34.6(6) . . . . ?
C12 C11 C10 N1 -82.9(6) . . . . ?
C20 O4 C22 C23A -166(3) . . . . ?
Na1 O4 C22 C23A 22(3) . . . . ?
C20 O4 C22 C23 -110.9(12) . . . . ?
Na1 O4 C22 C23 77.0(14) . . . . ?
C3 O3 C2 C1 -80.6(7) . . . . ?
Na1 O3 C2 C1 98.7(6) . . . . ?
C45 O8 C43 C42 -19.3(10) . . . . ?
Na1 O8 C43 C42 -178.1(6) . . . . ?
C45 O8 C43 C44 160.3(6) . . . . ?
Na1 O8 C43 C44 1.5(7) . . . . ?
O8 C43 C42 C41 -177.8(8) . . . . ?
C44 C43 C42 C41 2.6(12) . . . . ?
C43 C42 C41 C40 -0.3(16) . . . . ?
C42 C41 C40 C39 -1.4(16) . . . . ?
C41 C40 C39 C44 0.9(13) . . . . ?
C41 C40 C39 C38 177.2(9) . . . . ?
C37 N4 C38 C39 171.6(6) . . . . ?
Ni2 N4 C38 C39 -1.2(10) . . . . ?
C44 C39 C38 N4 -14.5(10) . . . . ?
C40 C39 C38 N4 169.3(7) . . . . ?
C38 N4 C37 C34 115.2(7) . . . . ?
Ni2 N4 C37 C34 -71.4(7) . . . . ?
N4 C37 C34 C33 28.9(9) . . . . ?
N4 C37 C34 C35 150.4(7) . . . . ?
N4 C37 C34 C36 -89.3(7) . . . . ?
C32 N3 C33 C34 114.1(7) . . . . ?
Ni2 N3 C33 C34 -74.8(6) . . . . ?
C35 C34 C33 N3 -79.5(7) . . . . ?
C36 C34 C33 N3 158.9(6) . . . . ?
C37 C34 C33 N3 40.7(8) . . . . ?
C33 N3 C32 C30 174.8(5) . . . . ?
Ni2 N3 C32 C30 4.5(9) . . . . ?
N3 C32 C30 C31 -13.8(9) . . . . ?
N3 C32 C30 C29 169.2(6) . . . . ?
C31 C30 C29 C28 2.3(9) . . . . ?
C32 C30 C29 C28 179.3(6) . . . . ?
C30 C29 C28 C27 -1.5(11) . . . . ?
C29 C28 C27 C26 0.1(11) . . . . ?
C28 C27 C26 O7 -178.3(6) . . . . ?
C28 C27 C26 C31 0.6(9) . . . . ?
C25 O7 C26 C27 -5.5(9) . . . . ?
Na1 O7 C26 C27 174.8(4) . . . . ?
C25 O7 C26 C31 175.6(5) . . . . ?
Na1 O7 C26 C31 -4.2(6) . . . . ?
C26 O7 C25 C24A 100(3) . . . . ?
Na1 O7 C25 C24A -80(3) . . . . ?
C26 O7 C25 C24 -75.9(9) . . . . ?
Na1 O7 C25 C24 103.8(7) . . . . ?
Ni2 O5 C31 C30 19.1(7) . . . . ?
Na1 O5 C31 C30 -173.9(4) . . . . ?
Ni2 O5 C31 C26 -161.1(3) . . . . ?
Na1 O5 C31 C26 5.9(6) . . . . ?
C29 C30 C31 O5 178.2(5) . . . . ?
C32 C30 C31 O5 1.2(8) . . . . ?
C29 C30 C31 C26 -1.6(8) . . . . ?
C32 C30 C31 C26 -178.6(5) . . . . ?
C27 C26 C31 O5 -179.6(5) . . . . ?
O7 C26 C31 O5 -0.6(7) . . . . ?
C27 C26 C31 C30 0.2(8) . . . . ?
O7 C26 C31 C30 179.2(4) . . . . ?
Ni2 O6 C44 C39 21.7(8) . . . . ?
Na1 O6 C44 C39 -178.1(4) . . . . ?
Ni2 O6 C44 C43 -159.7(4) . . . . ?
Na1 O6 C44 C43 0.6(7) . . . . ?
C38 C39 C44 O6 3.6(9) . . . . ?
C40 C39 C44 O6 179.9(6) . . . . ?
C38 C39 C44 C43 -175.1(6) . . . . ?
C40 C39 C44 C43 1.2(9) . . . . ?
O8 C43 C44 O6 -1.3(8) . . . . ?
C42 C43 C44 O6 178.3(6) . . . . ?
O8 C43 C44 C39 177.4(5) . . . . ?
C42 C43 C44 C39 -3.0(9) . . . . ?
C43 O8 C45 C46 98.1(9) . . . . ?
Na1 O8 C45 C46 -102.8(7) . . . . ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1952447'
loop_
_audit_author_name
_audit_author_address
'SHOUVIK CHATTOPADHYAY'
;Jadavpur University
India
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H49 N6 Na Ni2 O7'
_chemical_formula_weight         919.24

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   20.524(3)
_cell_length_b                   10.4135(11)
_cell_length_c                   22.375(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.254(3)
_cell_angle_gamma                90
_cell_volume                     4251.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      24.99

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.957
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30804
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_full        24.991
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7494
_reflns_number_gt                4686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1083P)²+12.1550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7472
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2206
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ni2 Ni 0.74331(5) 0.18298(7) 0.39983(4) 0.0471(3) Uani 1 1 d . . . . .
Ni1 Ni 0.75426(5) 0.79884(8) 0.55557(4) 0.0475(3) Uani 1 1 d . . . . .
Na1 Na 0.75678(14) 0.4890(2) 0.48413(12) 0.0500(6) Uani 1 1 d . . . . .
O6 O 0.7990(3) 0.3326(4) 0.4227(2) 0.0539(12) Uani 1 1 d . . . . .
O4 O 0.8501(3) 0.3954(4) 0.5887(2) 0.0640(13) Uani 1 1 d . . . . .
N2 N 0.8118(3) 0.8629(5) 0.6514(2) 0.0465(13) Uani 1 1 d . . . . .
O1 O 0.6944(3) 0.7008(4) 0.4719(2) 0.0537(11) Uani 1 1 d . . . . .
O2 O 0.8041(2) 0.6309(4) 0.58320(19) 0.0521(11) Uani 1 1 d . . . . .
O5 O 0.6986(2) 0.2690(4) 0.4447(2) 0.0464(10) Uani 1 1 d . . . . .
O7 O 0.6611(2) 0.4202(4) 0.5168(2) 0.0533(11) Uani 1 1 d . . . . .
N3 N 0.6683(3) 0.0549(5) 0.3657(2) 0.0473(13) Uani 1 1 d . . . . .
N4 N 0.8041(3) 0.1027(5) 0.3679(2) 0.0495(13) Uani 1 1 d . . . . .
N5 N 0.8039(4) 0.9244(7) 0.5171(3) 0.0719(18) Uani 1 1 d . . . . .
N1 N 0.6700(3) 0.9205(5) 0.5339(3) 0.0492(13) Uani 1 1 d . . . . .
O3 O 0.6432(3) 0.5414(5) 0.3716(2) 0.0659(14) Uani 1 1 d . . . . .
O8 O 0.8536(3) 0.5634(4) 0.4591(3) 0.0696(14) Uani 1 1 d . . . . .
C30 C 0.6783(4) -0.0755(6) 0.3459(3) 0.0578(18) Uani 1 1 d . . . . .
H30A H 0.630494 -0.110770 0.316497 0.069 Uiso 1 1 calc R U . . .
H30B H 0.699756 -0.128596 0.385934 0.069 Uiso 1 1 calc R U . . .
C31 C 0.7260(4) -0.0851(6) 0.3106(3) 0.0569(18) Uani 1 1 d . . . . .
C33 C 0.7339(6) -0.2308(7) 0.3005(5) 0.090(3) Uani 1 1 d . . . . .
H33A H 0.753521 -0.273684 0.343185 0.134 Uiso 1 1 calc R U . . .
H33B H 0.686735 -0.266131 0.271192 0.134 Uiso 1 1 calc R U . . .
H33C H 0.766428 -0.242682 0.280857 0.134 Uiso 1 1 calc R U . . .
C32 C 0.6953(5) -0.0146(8) 0.2445(4) 0.087(3) Uani 1 1 d . . . . .
H32A H 0.647474 -0.047488 0.215190 0.130 Uiso 1 1 calc R U . . .
H32B H 0.691883 0.075300 0.252060 0.130 Uiso 1 1 calc R U . . .
H32C H 0.727072 -0.026761 0.224071 0.130 Uiso 1 1 calc R U . . .
C34 C 0.8017(4) -0.0371(6) 0.3590(4) 0.0612(19) Uani 1 1 d . . . . .
H34A H 0.817135 -0.078207 0.402248 0.073 Uiso 1 1 calc R U . . .
H34B H 0.836017 -0.061432 0.342273 0.073 Uiso 1 1 calc R U . . .
C35 C 0.8515(4) 0.1628(7) 0.3557(3) 0.0566(18) Uani 1 1 d . . . . .
H35 H 0.876094 0.113206 0.337851 0.068 Uiso 1 1 calc R U . . .
C36 C 0.8715(4) 0.2947(6) 0.3659(3) 0.0519(16) Uani 1 1 d . . . . .
C41 C 0.8469(4) 0.3706(6) 0.4029(3) 0.0491(16) Uani 1 1 d . . . . .
C19 C 0.8789(3) 0.4625(6) 0.6487(3) 0.0471(15) Uani 1 1 d . . . . .
C18 C 0.9291(4) 0.4136(7) 0.7094(3) 0.0577(18) Uani 1 1 d . . . . .
H18 H 0.945529 0.329546 0.712205 0.069 Uiso 1 1 calc R U . . .
C17 C 0.9556(4) 0.4908(7) 0.7672(3) 0.063(2) Uani 1 1 d . . . . .
H17 H 0.989535 0.458130 0.808522 0.076 Uiso 1 1 calc R U . . .
C16 C 0.9315(4) 0.6121(7) 0.7625(3) 0.0570(18) Uani 1 1 d . . . . .
H16 H 0.949924 0.662826 0.800990 0.068 Uiso 1 1 calc R U . . .
C15 C 0.8792(3) 0.6654(6) 0.7012(3) 0.0443(15) Uani 1 1 d . . . . .
C14 C 0.8588(4) 0.7973(6) 0.7005(3) 0.0500(16) Uani 1 1 d . . . . .
H14 H 0.882922 0.840864 0.741125 0.060 Uiso 1 1 calc R U . . .
N6 N 0.8674(5) 0.9475(7) 0.5426(3) 0.0719(18) Uani 1 1 d . . . . .
N7 N 0.9286(5) 0.9705(9) 0.5645(5) 0.118(3) Uani 1 1 d . . . . .
C8 C 0.6038(4) 0.9000(7) 0.4876(3) 0.0556(18) Uani 1 1 d . . . . .
H8 H 0.569050 0.959739 0.485157 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5769(4) 0.7978(6) 0.4394(3) 0.0521(16) Uani 1 1 d . . . . .
C7 C 0.6248(4) 0.7088(6) 0.4318(3) 0.0477(16) Uani 1 1 d . . . . .
C2 C 0.5924(4) 0.6244(7) 0.3761(3) 0.0566(18) Uani 1 1 d . . . . .
C3 C 0.5193(5) 0.6265(9) 0.3324(4) 0.079(2) Uani 1 1 d . . . . .
H3 H 0.499839 0.568410 0.296933 0.094 Uiso 1 1 calc R U . . .
C4 C 0.4743(5) 0.7150(9) 0.3410(5) 0.090(3) Uani 1 1 d . . . . .
H4 H 0.424590 0.717515 0.311060 0.108 Uiso 1 1 calc R U . . .
C5 C 0.5026(4) 0.7977(8) 0.3927(4) 0.075(2) Uani 1 1 d . . . . .
H5 H 0.471635 0.857137 0.397716 0.090 Uiso 1 1 calc R U . . .
C1 C 0.6201(5) 0.4649(8) 0.3125(3) 0.084(3) Uani 1 1 d . . . . .
H1A H 0.660142 0.412528 0.315920 0.127 Uiso 1 1 calc R U . . .
H1B H 0.580096 0.410886 0.307750 0.127 Uiso 1 1 calc R U . . .
H1C H 0.604407 0.519892 0.273892 0.127 Uiso 1 1 calc R U . . .
C9 C 0.6843(4) 1.0490(6) 0.5660(3) 0.0538(17) Uani 1 1 d . . . . .
H9A H 0.637673 1.090079 0.554553 0.065 Uiso 1 1 calc R U . . .
H9B H 0.709712 1.100769 0.547209 0.065 Uiso 1 1 calc R U . . .
C10 C 0.7294(4) 1.0485(6) 0.6423(3) 0.0514(17) Uani 1 1 d . . . . .
C12 C 0.6923(4) 0.9714(7) 0.6751(4) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.643461 1.003183 0.660538 0.104 Uiso 1 1 calc R U . . .
H12B H 0.690255 0.882810 0.662463 0.104 Uiso 1 1 calc R U . . .
H12C H 0.719570 0.979116 0.723032 0.104 Uiso 1 1 calc R U . . .
C13 C 0.8068(4) 1.0019(6) 0.6637(4) 0.0597(19) Uani 1 1 d . . . . .
H13A H 0.827653 1.050696 0.639727 0.072 Uiso 1 1 calc R U . . .
H13B H 0.836101 1.018919 0.711339 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7352(5) 1.1898(7) 0.6643(4) 0.079(2) Uani 1 1 d . . . . .
H11A H 0.758826 1.238656 0.643369 0.119 Uiso 1 1 calc R U . . .
H11B H 0.686975 1.223603 0.650964 0.119 Uiso 1 1 calc R U . . .
H11C H 0.763382 1.195318 0.712277 0.119 Uiso 1 1 calc R U . . .
C20 C 0.8518(3) 0.5909(6) 0.6422(3) 0.0406(14) Uani 1 1 d . . . . .
C21 C 0.8847(5) 0.2788(6) 0.5864(4) 0.074(2) Uani 1 1 d . . . . .
H21A H 0.859469 0.242186 0.542228 0.112 Uiso 1 1 calc R U . . .
H21B H 0.934768 0.295610 0.596674 0.112 Uiso 1 1 calc R U . . .
H21C H 0.883413 0.219640 0.618751 0.112 Uiso 1 1 calc R U . . .
C40 C 0.8772(4) 0.4965(6) 0.4202(3) 0.0509(16) Uani 1 1 d . . . . .
C39 C 0.9258(4) 0.5425(7) 0.3993(4) 0.0633(19) Uani 1 1 d . . . . .
H39 H 0.944096 0.625541 0.410379 0.076 Uiso 1 1 calc R U . . .
C38 C 0.9477(4) 0.4636(8) 0.3610(4) 0.073(2) Uani 1 1 d . . . . .
H38 H 0.980547 0.495143 0.346603 0.088 Uiso 1 1 calc R U . . .
C37 C 0.9221(4) 0.3435(8) 0.3448(4) 0.066(2) Uani 1 1 d . . . . .
H37 H 0.937539 0.292236 0.319625 0.079 Uiso 1 1 calc R U . . .
C42 C 0.8954(5) 0.6742(7) 0.4935(5) 0.081(3) Uani 1 1 d . . . . .
H42A H 0.873740 0.713047 0.519088 0.122 Uiso 1 1 calc R U . . .
H42B H 0.944791 0.649001 0.523171 0.122 Uiso 1 1 calc R U . . .
H42C H 0.895551 0.734831 0.461243 0.122 Uiso 1 1 calc R U . . .
C28 C 0.6307(4) 0.2625(6) 0.4338(3) 0.0431(15) Uani 1 1 d . . . . .
C23 C 0.6063(4) 0.3452(6) 0.4707(3) 0.0467(15) Uani 1 1 d . . . . .
C24 C 0.5348(4) 0.3428(7) 0.4595(4) 0.0633(19) Uani 1 1 d . . . . .
H24 H 0.519580 0.397267 0.483595 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4851(4) 0.2596(9) 0.4124(4) 0.075(2) Uani 1 1 d . . . . .
H25 H 0.436515 0.260000 0.404483 0.090 Uiso 1 1 calc R U . . .
C26 C 0.5062(4) 0.1782(7) 0.3778(4) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.472181 0.122412 0.346734 0.080 Uiso 1 1 calc R U . . .
C27 C 0.5790(4) 0.1765(6) 0.3881(3) 0.0462(15) Uani 1 1 d . . . . .
C29 C 0.6035(4) 0.0751(6) 0.3604(3) 0.0491(16) Uani 1 1 d . . . . .
H29 H 0.568036 0.015231 0.334865 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6440(4) 0.4977(7) 0.5607(4) 0.063(2) Uani 1 1 d . . . . .
H22A H 0.686672 0.545390 0.590393 0.095 Uiso 1 1 calc R U . . .
H22B H 0.605189 0.556148 0.534509 0.095 Uiso 1 1 calc R U . . .
H22C H 0.628751 0.443384 0.586662 0.095 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
Ni2 O6 1.860(4) . ?
Ni2 O5 1.871(4) . ?
Ni2 N4 1.893(5) . ?
Ni2 N3 1.913(5) . ?
Ni1 O2 1.977(4) . ?
Ni1 O1 1.987(4) . ?
Ni1 N1 2.015(5) . ?
Ni1 N2 2.029(5) . ?
Ni1 N5 2.071(7) . ?
Na1 O8 2.426(5) . ?
Na1 O4 2.447(5) . ?
Na1 O2 2.463(5) . ?
Na1 O7 2.492(5) . ?
Na1 O1 2.502(5) . ?
Na1 O6 2.526(5) . ?
Na1 O5 2.547(5) . ?
Na1 O3 2.587(5) . ?
O6 C41 1.311(7) . ?
O4 C19 1.382(7) . ?
O4 C21 1.421(8) . ?
N2 C14 1.278(8) . ?
N2 C13 1.486(8) . ?
O1 C7 1.296(7) . ?
O2 C20 1.301(7) . ?
O5 C28 1.302(7) . ?
O7 C23 1.369(8) . ?
O7 C22 1.435(7) . ?
N3 C29 1.296(8) . ?
N3 C30 1.471(8) . ?
N4 C35 1.287(8) . ?
N4 C34 1.467(8) . ?
N5 N6 1.184(9) . ?
N1 C8 1.295(8) . ?
N1 C9 1.483(8) . ?
O3 C2 1.393(9) . ?
O3 C1 1.427(8) . ?
O8 C40 1.364(8) . ?
O8 C42 1.433(8) . ?
C30 C31 1.516(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.507(9) . ?
C31 C34 1.515(10) . ?
C31 C33 1.553(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.422(9) . ?
C35 H35 0.9300 . ?
C36 C41 1.394(9) . ?
C36 C37 1.419(9) . ?
C41 C40 1.427(9) . ?
C19 C18 1.373(9) . ?
C19 C20 1.430(9) . ?
C18 C17 1.405(10) . ?
C18 H18 0.9300 . ?
C17 C16 1.343(10) . ?
C17 H17 0.9300 . ?
C16 C15 1.411(8) . ?
C16 H16 0.9300 . ?
C15 C20 1.407(8) . ?
C15 C14 1.434(9) . ?
C14 H14 0.9300 . ?
N6 N7 1.146(10) . ?
C8 C6 1.433(9) . ?
C8 H8 0.9300 . ?
C6 C5 1.399(10) . ?
C6 C7 1.416(9) . ?
C7 C2 1.418(9) . ?
C2 C3 1.366(10) . ?
C3 C4 1.378(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.342(11) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C9 C10 1.524(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.507(9) . ?
C10 C13 1.514(10) . ?
C10 C11 1.539(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C40 C39 1.368(9) . ?
C39 C38 1.402(10) . ?
C39 H39 0.9300 . ?
C38 C37 1.340(11) . ?
C38 H38 0.9300 . ?
C37 H37 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C28 C27 1.406(9) . ?
C28 C23 1.433(8) . ?
C23 C24 1.370(9) . ?
C24 C25 1.384(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.345(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.404(9) . ?
C26 H26 0.9300 . ?
C27 C29 1.428(9) . ?
C29 H29 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
O6 Ni2 O5 80.90(18) . . ?
O6 Ni2 N4 92.6(2) . . ?
O5 Ni2 N4 170.0(2) . . ?
O6 Ni2 N3 167.2(2) . . ?
O5 Ni2 N3 92.6(2) . . ?
N4 Ni2 N3 95.2(2) . . ?
O2 Ni1 O1 81.28(17) . . ?
O2 Ni1 N1 153.6(2) . . ?
O1 Ni1 N1 90.2(2) . . ?
O2 Ni1 N2 89.58(19) . . ?
O1 Ni1 N2 166.84(19) . . ?
N1 Ni1 N2 93.9(2) . . ?
O2 Ni1 N5 113.9(2) . . ?
O1 Ni1 N5 98.2(2) . . ?
N1 Ni1 N5 91.9(3) . . ?
N2 Ni1 N5 94.2(2) . . ?
O8 Na1 O4 89.0(2) . . ?
O8 Na1 O2 89.36(18) . . ?
O4 Na1 O2 64.21(15) . . ?
O8 Na1 O7 176.33(18) . . ?
O4 Na1 O7 88.97(18) . . ?
O2 Na1 O7 87.01(16) . . ?
O8 Na1 O1 97.22(18) . . ?
O4 Na1 O1 126.34(17) . . ?
O2 Na1 O1 62.65(15) . . ?
O7 Na1 O1 81.55(16) . . ?
O8 Na1 O6 63.82(15) . . ?
O4 Na1 O6 87.17(17) . . ?
O2 Na1 O6 141.63(19) . . ?
O7 Na1 O6 119.12(16) . . ?
O1 Na1 O6 142.62(18) . . ?
O8 Na1 O5 120.76(17) . . ?
O4 Na1 O5 90.61(17) . . ?
O2 Na1 O5 141.28(17) . . ?
O7 Na1 O5 62.32(14) . . ?
O1 Na1 O5 128.30(17) . . ?
O6 Na1 O5 57.00(14) . . ?
O8 Na1 O3 100.17(19) . . ?
O4 Na1 O3 167.49(19) . . ?
O2 Na1 O3 123.87(17) . . ?
O7 Na1 O3 82.30(17) . . ?
O1 Na1 O3 61.30(16) . . ?
O6 Na1 O3 89.26(17) . . ?
O5 Na1 O3 77.42(16) . . ?
C41 O6 Ni2 128.4(4) . . ?
C41 O6 Na1 119.2(4) . . ?
Ni2 O6 Na1 111.65(19) . . ?
C19 O4 C21 118.0(5) . . ?
C19 O4 Na1 121.8(4) . . ?
C21 O4 Na1 119.4(4) . . ?
C14 N2 C13 116.7(6) . . ?
C14 N2 Ni1 125.3(4) . . ?
C13 N2 Ni1 117.4(4) . . ?
C7 O1 Ni1 129.0(4) . . ?
C7 O1 Na1 118.6(4) . . ?
Ni1 O1 Na1 106.58(19) . . ?
C20 O2 Ni1 129.9(4) . . ?
C20 O2 Na1 121.7(4) . . ?
Ni1 O2 Na1 108.36(18) . . ?
C28 O5 Ni2 128.4(4) . . ?
C28 O5 Na1 113.8(4) . . ?
Ni2 O5 Na1 110.42(19) . . ?
C23 O7 C22 117.5(5) . . ?
C23 O7 Na1 115.5(3) . . ?
C22 O7 Na1 120.8(4) . . ?
C29 N3 C30 113.7(6) . . ?
C29 N3 Ni2 121.8(4) . . ?
C30 N3 Ni2 124.4(5) . . ?
C35 N4 C34 115.8(6) . . ?
C35 N4 Ni2 124.0(5) . . ?
C34 N4 Ni2 120.2(4) . . ?
N6 N5 Ni1 124.7(6) . . ?
C8 N1 C9 116.1(6) . . ?
C8 N1 Ni1 124.0(5) . . ?
C9 N1 Ni1 119.5(4) . . ?
C2 O3 C1 118.1(6) . . ?
C2 O3 Na1 115.5(4) . . ?
C1 O3 Na1 123.6(5) . . ?
C40 O8 C42 117.0(6) . . ?
C40 O8 Na1 123.4(4) . . ?
C42 O8 Na1 119.0(4) . . ?
N3 C30 C31 115.5(6) . . ?
N3 C30 H30A 108.4 . . ?
C31 C30 H30A 108.4 . . ?
N3 C30 H30B 108.4 . . ?
C31 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 C34 111.8(6) . . ?
C32 C31 C30 113.6(7) . . ?
C34 C31 C30 107.5(5) . . ?
C32 C31 C33 110.9(6) . . ?
C34 C31 C33 106.6(6) . . ?
C30 C31 C33 106.0(6) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C34 C31 112.6(6) . . ?
N4 C34 H34A 109.1 . . ?
C31 C34 H34A 109.1 . . ?
N4 C34 H34B 109.1 . . ?
C31 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
N4 C35 C36 128.7(6) . . ?
N4 C35 H35 115.6 . . ?
C36 C35 H35 115.6 . . ?
C41 C36 C35 119.1(6) . . ?
C41 C36 C37 121.0(6) . . ?
C35 C36 C37 119.6(6) . . ?
O6 C41 C36 124.1(6) . . ?
O6 C41 C40 119.1(6) . . ?
C36 C41 C40 116.8(6) . . ?
O4 C19 C18 124.5(6) . . ?
O4 C19 C20 113.7(5) . . ?
C18 C19 C20 121.8(6) . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C16 C17 C18 119.5(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C16 C15 122.3(7) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C20 C15 C16 119.6(6) . . ?
C20 C15 C14 121.9(5) . . ?
C16 C15 C14 118.4(6) . . ?
N2 C14 C15 128.5(6) . . ?
N2 C14 H14 115.7 . . ?
C15 C14 H14 115.7 . . ?
N7 N6 N5 176.9(9) . . ?
N1 C8 C6 128.8(6) . . ?
N1 C8 H8 115.6 . . ?
C6 C8 H8 115.6 . . ?
C5 C6 C7 119.3(7) . . ?
C5 C6 C8 118.4(7) . . ?
C7 C6 C8 121.7(6) . . ?
O1 C7 C2 119.6(6) . . ?
O1 C7 C6 124.4(6) . . ?
C2 C7 C6 116.1(6) . . ?
C3 C2 O3 124.9(7) . . ?
C3 C2 C7 122.6(8) . . ?
O3 C2 C7 112.5(6) . . ?
C2 C3 C4 119.8(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 122.5(8) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C9 C10 115.1(5) . . ?
N1 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N1 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C12 C10 C13 111.4(6) . . ?
C12 C10 C11 109.7(6) . . ?
C13 C10 C11 106.8(6) . . ?
C12 C10 C9 111.3(6) . . ?
C13 C10 C9 111.5(5) . . ?
C11 C10 C9 105.9(6) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C10 113.9(6) . . ?
N2 C13 H13A 108.8 . . ?
C10 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
C10 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C20 C15 124.6(5) . . ?
O2 C20 C19 118.6(5) . . ?
C15 C20 C19 116.8(5) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O8 C40 C39 124.5(6) . . ?
O8 C40 C41 113.9(6) . . ?
C39 C40 C41 121.6(6) . . ?
C40 C39 C38 119.5(7) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C37 C38 C39 121.1(7) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C37 C36 120.0(7) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C28 C27 123.7(5) . . ?
O5 C28 C23 119.1(6) . . ?
C27 C28 C23 117.1(6) . . ?
O7 C23 C24 126.2(6) . . ?
O7 C23 C28 113.1(6) . . ?
C24 C23 C28 120.7(6) . . ?
C23 C24 C25 120.3(7) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.9(7) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.8(7) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 C29 119.2(6) . . ?
C26 C27 C29 119.9(6) . . ?
N3 C29 C27 129.1(6) . . ?
N3 C29 H29 115.4 . . ?
C27 C29 H29 115.4 . . ?
O7 C22 H22A 109.5 . . ?
O7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
O5 Ni2 O6 C41 -170.8(6) . . . . ?
N4 Ni2 O6 C41 17.0(6) . . . . ?
N3 Ni2 O6 C41 -110.5(9) . . . . ?
O5 Ni2 O6 Na1 -1.4(2) . . . . ?
N4 Ni2 O6 Na1 -173.7(2) . . . . ?
N3 Ni2 O6 Na1 58.8(10) . . . . ?
O6 Ni2 O5 C28 149.0(5) . . . . ?
N4 Ni2 O5 C28 -160.8(11) . . . . ?
N3 Ni2 O5 C28 -19.9(5) . . . . ?
O6 Ni2 O5 Na1 1.4(2) . . . . ?
N4 Ni2 O5 Na1 51.6(13) . . . . ?
N3 Ni2 O5 Na1 -167.5(2) . . . . ?
O6 Ni2 N4 C35 -14.1(6) . . . . ?
O5 Ni2 N4 C35 -63.6(14) . . . . ?
N3 Ni2 N4 C35 155.7(6) . . . . ?
O6 Ni2 N4 C34 162.6(5) . . . . ?
O5 Ni2 N4 C34 113.1(12) . . . . ?
N3 Ni2 N4 C34 -27.6(5) . . . . ?
C29 N3 C30 C31 144.0(6) . . . . ?
Ni2 N3 C30 C31 -38.5(8) . . . . ?
N3 C30 C31 C32 -62.6(8) . . . . ?
N3 C30 C31 C34 61.6(8) . . . . ?
N3 C30 C31 C33 175.3(6) . . . . ?
C35 N4 C34 C31 -124.4(7) . . . . ?
Ni2 N4 C34 C31 58.6(7) . . . . ?
C32 C31 C34 N4 52.7(8) . . . . ?
C30 C31 C34 N4 -72.6(7) . . . . ?
C33 C31 C34 N4 174.1(6) . . . . ?
C34 N4 C35 C36 -173.4(7) . . . . ?
Ni2 N4 C35 C36 3.4(11) . . . . ?
N4 C35 C36 C41 10.9(12) . . . . ?
N4 C35 C36 C37 -175.8(7) . . . . ?
Ni2 O6 C41 C36 -8.2(10) . . . . ?
Na1 O6 C41 C36 -176.9(5) . . . . ?
Ni2 O6 C41 C40 172.5(5) . . . . ?
Na1 O6 C41 C40 3.8(8) . . . . ?
C35 C36 C41 O6 -8.4(10) . . . . ?
C37 C36 C41 O6 178.4(7) . . . . ?
C35 C36 C41 C40 170.9(6) . . . . ?
C37 C36 C41 C40 -2.3(10) . . . . ?
C21 O4 C19 C18 -13.4(10) . . . . ?
Na1 O4 C19 C18 177.3(5) . . . . ?
C21 O4 C19 C20 166.3(6) . . . . ?
Na1 O4 C19 C20 -3.0(7) . . . . ?
O4 C19 C18 C17 179.2(6) . . . . ?
C20 C19 C18 C17 -0.5(10) . . . . ?
C19 C18 C17 C16 -0.1(11) . . . . ?
C18 C17 C16 C15 1.0(11) . . . . ?
C17 C16 C15 C20 -1.3(10) . . . . ?
C17 C16 C15 C14 -177.7(7) . . . . ?
C13 N2 C14 C15 -174.6(6) . . . . ?
Ni1 N2 C14 C15 -3.4(10) . . . . ?
C20 C15 C14 N2 5.5(11) . . . . ?
C16 C15 C14 N2 -178.2(6) . . . . ?
C9 N1 C8 C6 166.9(6) . . . . ?
Ni1 N1 C8 C6 -5.5(10) . . . . ?
N1 C8 C6 C5 -178.4(7) . . . . ?
N1 C8 C6 C7 -7.7(11) . . . . ?
Ni1 O1 C7 C2 -177.0(4) . . . . ?
Na1 O1 C7 C2 -27.6(7) . . . . ?
Ni1 O1 C7 C6 3.0(9) . . . . ?
Na1 O1 C7 C6 152.4(5) . . . . ?
C5 C6 C7 O1 179.8(6) . . . . ?
C8 C6 C7 O1 9.1(10) . . . . ?
C5 C6 C7 C2 -0.2(9) . . . . ?
C8 C6 C7 C2 -171.0(6) . . . . ?
C1 O3 C2 C3 9.2(10) . . . . ?
Na1 O3 C2 C3 -152.8(6) . . . . ?
C1 O3 C2 C7 -170.7(6) . . . . ?
Na1 O3 C2 C7 27.2(7) . . . . ?
O1 C7 C2 C3 179.2(7) . . . . ?
C6 C7 C2 C3 -0.8(10) . . . . ?
O1 C7 C2 O3 -0.9(8) . . . . ?
C6 C7 C2 O3 179.1(5) . . . . ?
O3 C2 C3 C4 -178.6(7) . . . . ?
C7 C2 C3 C4 1.3(12) . . . . ?
C2 C3 C4 C5 -0.7(14) . . . . ?
C3 C4 C5 C6 -0.3(14) . . . . ?
C7 C6 C5 C4 0.8(12) . . . . ?
C8 C6 C5 C4 171.9(8) . . . . ?
C8 N1 C9 C10 136.1(6) . . . . ?
Ni1 N1 C9 C10 -51.2(7) . . . . ?
N1 C9 C10 C12 -59.3(8) . . . . ?
N1 C9 C10 C13 65.8(8) . . . . ?
N1 C9 C10 C11 -178.4(6) . . . . ?
C14 N2 C13 C10 -130.5(6) . . . . ?
Ni1 N2 C13 C10 57.6(7) . . . . ?
C12 C10 C13 N2 55.4(8) . . . . ?
C11 C10 C13 N2 175.1(6) . . . . ?
C9 C10 C13 N2 -69.7(7) . . . . ?
Ni1 O2 C20 C15 -0.7(9) . . . . ?
Na1 O2 C20 C15 -177.7(4) . . . . ?
Ni1 O2 C20 C19 179.1(4) . . . . ?
Na1 O2 C20 C19 2.2(7) . . . . ?
C16 C15 C20 O2 -179.4(6) . . . . ?
C14 C15 C20 O2 -3.1(10) . . . . ?
C16 C15 C20 C19 0.7(9) . . . . ?
C14 C15 C20 C19 177.0(6) . . . . ?
O4 C19 C20 O2 0.5(8) . . . . ?
C18 C19 C20 O2 -179.8(6) . . . . ?
O4 C19 C20 C15 -179.6(5) . . . . ?
C18 C19 C20 C15 0.1(9) . . . . ?
C42 O8 C40 C39 -15.9(10) . . . . ?
Na1 O8 C40 C39 172.4(5) . . . . ?
C42 O8 C40 C41 163.5(6) . . . . ?
Na1 O8 C40 C41 -8.1(8) . . . . ?
O6 C41 C40 O8 2.4(9) . . . . ?
C36 C41 C40 O8 -176.9(6) . . . . ?
O6 C41 C40 C39 -178.1(6) . . . . ?
C36 C41 C40 C39 2.6(10) . . . . ?
O8 C40 C39 C38 178.1(7) . . . . ?
C41 C40 C39 C38 -1.3(11) . . . . ?
C40 C39 C38 C37 -0.3(12) . . . . ?
C39 C38 C37 C36 0.5(13) . . . . ?
C41 C36 C37 C38 0.9(12) . . . . ?
C35 C36 C37 C38 -172.3(7) . . . . ?
Ni2 O5 C28 C27 6.3(8) . . . . ?
Na1 O5 C28 C27 153.0(5) . . . . ?
Ni2 O5 C28 C23 -174.8(4) . . . . ?
Na1 O5 C28 C23 -28.1(6) . . . . ?
C22 O7 C23 C24 4.4(9) . . . . ?
Na1 O7 C23 C24 -148.0(6) . . . . ?
C22 O7 C23 C28 -174.3(5) . . . . ?
Na1 O7 C23 C28 33.2(6) . . . . ?
O5 C28 C23 O7 -2.6(8) . . . . ?
C27 C28 C23 O7 176.4(5) . . . . ?
O5 C28 C23 C24 178.6(6) . . . . ?
C27 C28 C23 C24 -2.4(9) . . . . ?
O7 C23 C24 C25 -178.3(7) . . . . ?
C28 C23 C24 C25 0.3(11) . . . . ?
C23 C24 C25 C26 1.3(13) . . . . ?
C24 C25 C26 C27 -0.7(13) . . . . ?
O5 C28 C27 C26 -178.1(6) . . . . ?
C23 C28 C27 C26 3.0(9) . . . . ?
O5 C28 C27 C29 11.4(9) . . . . ?
C23 C28 C27 C29 -167.4(5) . . . . ?
C25 C26 C27 C28 -1.5(11) . . . . ?
C25 C26 C27 C29 168.9(7) . . . . ?
C30 N3 C29 C27 164.6(6) . . . . ?
Ni2 N3 C29 C27 -12.9(9) . . . . ?
C28 C27 C29 N3 -7.5(10) . . . . ?
C26 C27 C29 N3 -178.0(7) . . . . ?

_refine_diff_density_max         1.652
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1952449'
loop_
_audit_author_name
_audit_author_address
'SHOUVIK CHATTOPADHYAY'
;Jadavpur University
India
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;

_alert_response                  
;
Alert B ABSMU01, DENSD01, Alert C CHEMW01, CHEMW03, Alert G PLAT 042, 044, 051, 068 Calculated and 
Reported Values for formula, denisty, molecular mass and F000 value.
Response
One methanol molecule was present as the solvent molecule which was 
removed using SQUEEZE. Thus four hydrogen atoms, one carbon and one oxygen atom 
of methanol molecule were added to the chemical formula to adjust 
the density, molecular mass and F000 value. 
Results in the chemical_formula_moiety 
C46 H56 N4 Na Ni2 O8, Cl O4, C H4 O.


;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H56 N4 Na Ni2 O8, Cl O4, C H4 O'
_chemical_formula_sum            'C46 H56 Cl N4 Na Ni2 O12'
_chemical_formula_weight         1032.77

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'
Na Na 0.0362 0.0249 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.44(3)
_cell_length_b                   9.494(8)
_cell_length_c                   34.86(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.199(19)
_cell_angle_gamma                90
_cell_volume                     11301(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    67869
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      25.1

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             4320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   
;\
'(R.H. Blessing, Acta Crystallogr., Sect A 1995)'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67869
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_full        25.074
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10031
_reflns_number_gt                6755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V2018.3'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1047P)²+35.6676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9938
_refine_ls_number_parameters     590
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2254
_refine_ls_wR_factor_gt          0.2011
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.74936(2) 0.64959(7) 0.60727(2) 0.0452(2) Uani 1 1 d . . . . .
Ni2 Ni 0.57461(2) 0.84847(8) 0.61576(2) 0.0521(2) Uani 1 1 d . . . . .
Na1 Na 0.66068(5) 0.7352(2) 0.61112(6) 0.0538(5) Uani 1 1 d . . . . .
Cl1 Cl 0.60815(12) 0.3949(4) 0.39215(11) 0.1474(12) Uani 1 1 d . . . . .
O1 O 0.71733(10) 0.8066(4) 0.59797(12) 0.0520(9) Uani 1 1 d . . . . .
N2 N 0.77502(13) 0.4794(5) 0.60653(14) 0.0546(11) Uani 1 1 d . . . . .
O2 O 0.71101(10) 0.5626(4) 0.61947(12) 0.0515(9) Uani 1 1 d . . . . .
O4 O 0.65721(11) 0.5025(4) 0.64546(14) 0.0666(11) Uani 1 1 d . . . . .
O8 O 0.70024(10) 0.7849(4) 0.69123(12) 0.0569(10) Uani 1 1 d . . . . .
O5 O 0.58940(10) 0.7338(4) 0.58186(12) 0.0621(11) Uani 1 1 d . . . . .
O6 O 0.62807(9) 0.8604(4) 0.64805(11) 0.0526(9) Uani 1 1 d . . . . .
N1 N 0.79049(12) 0.7557(5) 0.60500(15) 0.0547(12) Uani 1 1 d . . . . .
N4 N 0.56292(13) 0.9919(5) 0.64579(17) 0.0582(12) Uani 1 1 d . . . . .
N3 N 0.52180(13) 0.8031(6) 0.58724(17) 0.0624(13) Uani 1 1 d . . . . .
O7 O 0.62511(13) 0.6294(7) 0.53860(16) 0.112(2) Uani 1 1 d . . . . .
O3 O 0.65474(12) 0.9631(5) 0.56802(17) 0.0866(15) Uani 1 1 d . . . . .
C8 C 0.71850(15) 0.9151(5) 0.57486(16) 0.0474(12) Uani 1 1 d . . . . .
C7 C 0.75113(17) 0.9534(6) 0.56741(18) 0.0550(14) Uani 1 1 d . . . . .
C9 C 0.78691(17) 0.8774(6) 0.5871(2) 0.0594(15) Uani 1 1 d . . . . .
H9 H 0.809929 0.919412 0.587067 0.071 Uiso 1 1 calc R U . . .
C10 C 0.83032(16) 0.6993(7) 0.6291(2) 0.0688(17) Uani 1 1 d . . . . .
H10A H 0.833101 0.673800 0.657715 0.083 Uiso 1 1 calc R U . . .
H10B H 0.849723 0.773940 0.631912 0.083 Uiso 1 1 calc R U . . .
C11 C 0.83939(19) 0.5701(7) 0.6085(2) 0.0763(19) Uani 1 1 d . . . . .
C14 C 0.80261(19) 0.4855(7) 0.5854(2) 0.0731(18) Uani 1 1 d . . . . .
H14A H 0.788597 0.526215 0.557006 0.088 Uiso 1 1 calc R U . . .
H14B H 0.810200 0.388064 0.581858 0.088 Uiso 1 1 calc R U . . .
C15 C 0.76769(17) 0.3587(6) 0.61854(19) 0.0576(14) Uani 1 1 d . . . . .
H15 H 0.782515 0.280706 0.616067 0.069 Uiso 1 1 calc R U . . .
C16 C 0.73913(16) 0.3308(5) 0.63537(17) 0.0514(13) Uani 1 1 d . . . . .
C21 C 0.71179(15) 0.4335(5) 0.63384(16) 0.0456(12) Uani 1 1 d . . . . .
C22 C 0.6263(2) 0.4793(8) 0.6596(2) 0.081(2) Uani 1 1 d . . . . .
H22A H 0.617651 0.571417 0.665988 0.097 Uiso 1 1 calc R U . . .
H22B H 0.636908 0.423721 0.685893 0.097 Uiso 1 1 calc R U . . .
C23 C 0.5919(2) 0.4043(10) 0.6282(3) 0.111(3) Uani 1 1 d . . . . .
H23A H 0.572079 0.391801 0.639510 0.167 Uiso 1 1 calc R U . . .
H23B H 0.580820 0.459770 0.602227 0.167 Uiso 1 1 calc R U . . .
H23C H 0.600091 0.311964 0.622146 0.167 Uiso 1 1 calc R U . . .
C20 C 0.68260(16) 0.3966(6) 0.64835(17) 0.0519(13) Uani 1 1 d . . . . .
C19 C 0.68244(18) 0.2620(7) 0.66405(19) 0.0639(16) Uani 1 1 d . . . . .
H19 H 0.663307 0.238171 0.674309 0.077 Uiso 1 1 calc R U . . .
C18 C 0.70977(19) 0.1623(6) 0.6649(2) 0.0680(17) Uani 1 1 d . . . . .
H18 H 0.709147 0.070866 0.675696 0.082 Uiso 1 1 calc R U . . .
C17 C 0.73722(19) 0.1940(6) 0.6506(2) 0.0676(17) Uani 1 1 d . . . . .
H17 H 0.755429 0.124038 0.650819 0.081 Uiso 1 1 calc R U . . .
C45 C 0.73975(15) 0.7317(6) 0.71400(19) 0.0610(15) Uani 1 1 d . . . . .
H45A H 0.743436 0.646573 0.699637 0.073 Uiso 1 1 calc R U . . .
H45B H 0.743305 0.704222 0.742738 0.073 Uiso 1 1 calc R U . . .
C46 C 0.77033(18) 0.8398(7) 0.7169(2) 0.081(2) Uani 1 1 d . . . . .
H46A H 0.796487 0.799926 0.732388 0.121 Uiso 1 1 calc R U . . .
H46B H 0.767245 0.865909 0.688463 0.121 Uiso 1 1 calc R U . . .
H46C H 0.767114 0.923539 0.731550 0.121 Uiso 1 1 calc R U . . .
C43 C 0.68374(15) 0.8648(5) 0.71272(17) 0.0479(12) Uani 1 1 d . . . . .
C44 C 0.64419(14) 0.9037(6) 0.68761(17) 0.0471(12) Uani 1 1 d . . . . .
C39 C 0.62502(15) 0.9889(6) 0.70602(19) 0.0560(14) Uani 1 1 d . . . . .
C38 C 0.58595(17) 1.0391(7) 0.6822(2) 0.0634(16) Uani 1 1 d . . . . .
H38 H 0.576438 1.112291 0.694076 0.076 Uiso 1 1 calc R U . . .
C37 C 0.52485(17) 1.0630(7) 0.6231(2) 0.0768(19) Uani 1 1 d . . . . .
H37A H 0.522197 1.088538 0.594530 0.092 Uiso 1 1 calc R U . . .
H37B H 0.524333 1.151156 0.638036 0.092 Uiso 1 1 calc R U . . .
C34 C 0.48992(17) 0.9706(8) 0.6195(3) 0.085(2) Uani 1 1 d . . . . .
C36 C 0.4832(3) 0.9803(11) 0.6603(3) 0.132(4) Uani 1 1 d . . . . .
H36A H 0.478084 1.078489 0.665176 0.199 Uiso 1 1 calc R U . . .
H36B H 0.460596 0.922099 0.657461 0.199 Uiso 1 1 calc R U . . .
H36C H 0.506501 0.946521 0.684077 0.199 Uiso 1 1 calc R U . . .
C33 C 0.49780(18) 0.8173(8) 0.6121(3) 0.082(2) Uani 1 1 d . . . . .
H33A H 0.511551 0.770311 0.639666 0.099 Uiso 1 1 calc R U . . .
H33B H 0.472484 0.768458 0.597141 0.099 Uiso 1 1 calc R U . . .
C32 C 0.50564(16) 0.7465(7) 0.5504(2) 0.0727(19) Uani 1 1 d . . . . .
H32 H 0.478237 0.729586 0.539234 0.087 Uiso 1 1 calc R U . . .
C30 C 0.52613(17) 0.7071(7) 0.5249(2) 0.0670(17) Uani 1 1 d . . . . .
C29 C 0.5045(2) 0.6640(8) 0.4823(2) 0.090(2) Uani 1 1 d . . . . .
H29 H 0.476751 0.670106 0.470237 0.108 Uiso 1 1 calc R U . . .
C28 C 0.5230(2) 0.6148(9) 0.4589(2) 0.095(2) Uani 1 1 d . . . . .
H28 H 0.508400 0.589323 0.430290 0.114 Uiso 1 1 calc R U . . .
C27 C 0.5641(2) 0.6016(8) 0.4772(2) 0.086(2) Uani 1 1 d . . . . .
H27 H 0.577093 0.565798 0.460926 0.103 Uiso 1 1 calc R U . . .
C26 C 0.58540(18) 0.6396(8) 0.5180(2) 0.0717(18) Uani 1 1 d . . . . .
C31 C 0.56703(16) 0.6965(6) 0.54276(19) 0.0595(15) Uani 1 1 d . . . . .
C35 C 0.4541(2) 1.0271(11) 0.5821(3) 0.134(4) Uani 1 1 d . . . . .
H35A H 0.449525 1.125364 0.587309 0.201 Uiso 1 1 calc R U . . .
H35B H 0.458939 1.021498 0.556489 0.201 Uiso 1 1 calc R U . . .
H35C H 0.431098 0.970401 0.578440 0.201 Uiso 1 1 calc R U . . .
C40 C 0.64476(19) 1.0322(7) 0.7488(2) 0.0729(18) Uani 1 1 d . . . . .
H40 H 0.631977 1.091263 0.761261 0.087 Uiso 1 1 calc R U . . .
C41 C 0.68224(19) 0.9879(7) 0.7716(2) 0.0733(18) Uani 1 1 d . . . . .
H41 H 0.695259 1.015060 0.800212 0.088 Uiso 1 1 calc R U . . .
C42 C 0.70149(17) 0.9050(6) 0.75393(18) 0.0591(15) Uani 1 1 d . . . . .
H42 H 0.727497 0.875031 0.770573 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6231(4) 1.0950(15) 0.5680(4) 0.167(5) Uani 1 1 d D . . . .
H2A H 0.611258 1.081673 0.588497 0.201 Uiso 1 1 calc R U . . .
H2B H 0.633339 1.191705 0.569119 0.201 Uiso 1 1 calc R U . . .
C1 C 0.6015(4) 1.0472(16) 0.5294(4) 0.198(7) Uani 1 1 d D . . . .
H1A H 0.577387 1.102877 0.516842 0.297 Uiso 1 1 calc R U . . .
H1B H 0.616357 1.055551 0.511997 0.297 Uiso 1 1 calc R U . . .
H1C H 0.594806 0.948162 0.530910 0.297 Uiso 1 1 calc R U . . .
C3 C 0.68496(17) 1.0039(6) 0.55786(19) 0.0607(15) Uani 1 1 d . . . . .
C4 C 0.6848(2) 1.1178(7) 0.5332(2) 0.0757(19) Uani 1 1 d . . . . .
H4 H 0.661718 1.173042 0.520764 0.091 Uiso 1 1 calc R U . . .
C5 C 0.7173(3) 1.1534(8) 0.5262(3) 0.089(2) Uani 1 1 d . . . . .
H5 H 0.716626 1.233008 0.509362 0.106 Uiso 1 1 calc R U . . .
C6 C 0.7505(2) 1.0739(7) 0.5435(2) 0.0742(18) Uani 1 1 d . . . . .
H6 H 0.773240 1.099796 0.539400 0.089 Uiso 1 1 calc R U . . .
C13 C 0.8540(3) 0.6176(10) 0.5744(3) 0.120(3) Uani 1 1 d . . . . .
H13A H 0.878009 0.673315 0.587736 0.180 Uiso 1 1 calc R U . . .
H13B H 0.859440 0.534288 0.561038 0.180 Uiso 1 1 calc R U . . .
H13C H 0.833792 0.674839 0.553065 0.180 Uiso 1 1 calc R U . . .
C12 C 0.8709(2) 0.4835(9) 0.6438(3) 0.115(3) Uani 1 1 d . . . . .
H12A H 0.894265 0.541832 0.657994 0.172 Uiso 1 1 calc R U . . .
H12B H 0.860609 0.453547 0.664210 0.172 Uiso 1 1 calc R U . . .
H12C H 0.877843 0.400449 0.631628 0.172 Uiso 1 1 calc R U . . .
O12 O 0.5783(3) 0.3428(11) 0.3564(3) 0.216(5) Uani 1 1 d . . . . .
O9 O 0.6046(4) 0.5340(10) 0.3986(4) 0.239(5) Uani 1 1 d . . . . .
O10 O 0.6031(5) 0.3169(14) 0.4242(4) 0.314(9) Uani 1 1 d . . . . .
O11 O 0.6435(4) 0.3699(15) 0.3917(7) 0.379(13) Uani 1 1 d . . . . .
C25 C 0.6483(4) 0.4878(14) 0.5196(4) 0.175(6) Uani 1 1 d . . . . .
H25A H 0.671417 0.440316 0.540982 0.210 Uiso 1 1 calc R U . . .
H25B H 0.630445 0.423463 0.497804 0.210 Uiso 1 1 calc R U . . .
C24 C 0.6542(4) 0.6130(16) 0.5067(5) 0.187(6) Uiso 1 1 d . . . . .
H24A H 0.669568 0.602759 0.489947 0.281 Uiso 1 1 calc R U . . .
H24B H 0.628897 0.656466 0.489540 0.281 Uiso 1 1 calc R U . . .
H24C H 0.668428 0.672727 0.531200 0.281 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
Ni1 O2 1.851(3) . ?
Ni1 O1 1.856(4) . ?
Ni1 N1 1.868(4) . ?
Ni1 N2 1.885(5) . ?
Ni1 Na1 3.474(3) . ?
Ni2 O5 1.851(4) . ?
Ni2 O6 1.855(4) . ?
Ni2 N3 1.863(5) . ?
Ni2 N4 1.875(5) . ?
Ni2 Na1 3.463(3) . ?
Na1 O6 2.418(4) . ?
Na1 O2 2.423(4) . ?
Na1 O5 2.435(4) . ?
Na1 O1 2.442(4) . ?
Na1 O7 2.533(6) . ?
Na1 O4 2.541(5) . ?
Na1 O3 2.591(5) . ?
Na1 O8 2.612(5) . ?
Cl1 O11 1.353(12) . ?
Cl1 O9 1.355(9) . ?
Cl1 O12 1.379(9) . ?
Cl1 O10 1.414(12) . ?
O1 C8 1.319(6) . ?
N2 C15 1.288(7) . ?
N2 C14 1.495(7) . ?
O2 C21 1.320(6) . ?
O4 C20 1.359(7) . ?
O4 C22 1.447(7) . ?
O8 C43 1.378(6) . ?
O8 C45 1.452(6) . ?
O5 C31 1.322(7) . ?
O6 C44 1.324(6) . ?
N1 C9 1.294(7) . ?
N1 C10 1.479(7) . ?
N4 C38 1.287(8) . ?
N4 C37 1.479(7) . ?
N3 C32 1.292(8) . ?
N3 C33 1.489(8) . ?
O7 C26 1.364(8) . ?
O7 C24 1.853(15) . ?
O7 C25 1.864(15) . ?
O3 C3 1.373(7) . ?
O3 C2 1.724(15) . ?
C8 C7 1.397(7) . ?
C8 C3 1.425(8) . ?
C7 C6 1.411(8) . ?
C7 C9 1.425(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.529(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.510(10) . ?
C11 C12 1.548(10) . ?
C11 C13 1.564(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.439(8) . ?
C15 H15 0.9500 . ?
C16 C21 1.399(7) . ?
C16 C17 1.417(8) . ?
C21 C20 1.423(7) . ?
C22 C23 1.486(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 C19 1.391(8) . ?
C19 C18 1.385(9) . ?
C19 H19 0.9500 . ?
C18 C17 1.347(9) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C45 C46 1.510(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C43 C42 1.367(8) . ?
C43 C44 1.426(7) . ?
C44 C39 1.399(7) . ?
C39 C40 1.426(9) . ?
C39 C38 1.436(8) . ?
C38 H38 0.9500 . ?
C37 C34 1.536(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C34 C33 1.527(10) . ?
C34 C35 1.533(11) . ?
C34 C36 1.546(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32 C30 1.440(9) . ?
C32 H32 0.9500 . ?
C30 C31 1.400(8) . ?
C30 C29 1.429(10) . ?
C29 C28 1.351(11) . ?
C29 H29 0.9500 . ?
C28 C27 1.409(10) . ?
C28 H28 0.9500 . ?
C27 C26 1.363(9) . ?
C27 H27 0.9500 . ?
C26 C31 1.413(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C40 C41 1.365(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.371(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C2 C1 1.335(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C4 1.380(8) . ?
C4 C5 1.379(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C25 C24 1.319(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 O1 83.81(16) . . ?
O2 Ni1 N1 168.72(19) . . ?
O1 Ni1 N1 92.54(19) . . ?
O2 Ni1 N2 93.91(19) . . ?
O1 Ni1 N2 169.12(19) . . ?
N1 Ni1 N2 91.6(2) . . ?
O2 Ni1 Na1 41.57(12) . . ?
O1 Ni1 Na1 42.24(11) . . ?
N1 Ni1 Na1 133.84(15) . . ?
N2 Ni1 Na1 134.55(15) . . ?
O5 Ni2 O6 83.81(16) . . ?
O5 Ni2 N3 93.0(2) . . ?
O6 Ni2 N3 169.5(2) . . ?
O5 Ni2 N4 169.4(2) . . ?
O6 Ni2 N4 93.31(19) . . ?
N3 Ni2 N4 91.5(2) . . ?
O5 Ni2 Na1 42.25(12) . . ?
O6 Ni2 Na1 41.73(12) . . ?
N3 Ni2 Na1 135.03(18) . . ?
N4 Ni2 Na1 133.30(15) . . ?
O6 Na1 O2 143.69(15) . . ?
O6 Na1 O5 61.31(14) . . ?
O2 Na1 O5 135.34(16) . . ?
O6 Na1 O1 129.07(16) . . ?
O2 Na1 O1 61.17(13) . . ?
O5 Na1 O1 144.08(16) . . ?
O6 Na1 O7 123.55(16) . . ?
O2 Na1 O7 85.20(17) . . ?
O5 Na1 O7 62.75(15) . . ?
O1 Na1 O7 93.70(17) . . ?
O6 Na1 O4 92.40(15) . . ?
O2 Na1 O4 62.80(13) . . ?
O5 Na1 O4 86.19(15) . . ?
O1 Na1 O4 123.07(14) . . ?
O7 Na1 O4 91.0(2) . . ?
O6 Na1 O3 87.50(17) . . ?
O2 Na1 O3 120.80(15) . . ?
O5 Na1 O3 86.73(15) . . ?
O1 Na1 O3 62.24(13) . . ?
O7 Na1 O3 82.4(2) . . ?
O4 Na1 O3 171.97(17) . . ?
O6 Na1 O8 62.04(13) . . ?
O2 Na1 O8 85.49(14) . . ?
O5 Na1 O8 119.51(14) . . ?
O1 Na1 O8 89.72(14) . . ?
O7 Na1 O8 167.0(2) . . ?
O4 Na1 O8 76.66(15) . . ?
O3 Na1 O8 110.22(18) . . ?
O6 Na1 Ni2 30.70(8) . . ?
O2 Na1 Ni2 153.77(11) . . ?
O5 Na1 Ni2 30.72(10) . . ?
O1 Na1 Ni2 144.98(12) . . ?
O7 Na1 Ni2 92.93(13) . . ?
O4 Na1 Ni2 91.12(11) . . ?
O3 Na1 Ni2 84.69(11) . . ?
O8 Na1 Ni2 91.42(10) . . ?
O6 Na1 Ni1 146.58(11) . . ?
O2 Na1 Ni1 30.45(8) . . ?
O5 Na1 Ni1 152.03(13) . . ?
O1 Na1 Ni1 30.73(9) . . ?
O7 Na1 Ni1 89.34(12) . . ?
O4 Na1 Ni1 92.81(11) . . ?
O3 Na1 Ni1 91.68(11) . . ?
O8 Na1 Ni1 87.21(10) . . ?
Ni2 Na1 Ni1 175.42(7) . . ?
O11 Cl1 O9 109.6(8) . . ?
O11 Cl1 O12 111.1(10) . . ?
O9 Cl1 O12 113.6(8) . . ?
O11 Cl1 O10 111.4(13) . . ?
O9 Cl1 O10 109.0(8) . . ?
O12 Cl1 O10 101.8(8) . . ?
C8 O1 Ni1 123.6(3) . . ?
C8 O1 Na1 125.4(3) . . ?
Ni1 O1 Na1 107.03(16) . . ?
C15 N2 C14 118.5(5) . . ?
C15 N2 Ni1 125.5(4) . . ?
C14 N2 Ni1 115.6(4) . . ?
C21 O2 Ni1 127.1(3) . . ?
C21 O2 Na1 124.7(3) . . ?
Ni1 O2 Na1 107.99(17) . . ?
C20 O4 C22 119.6(5) . . ?
C20 O4 Na1 120.6(3) . . ?
C22 O4 Na1 119.7(4) . . ?
C43 O8 C45 118.5(4) . . ?
C43 O8 Na1 119.8(3) . . ?
C45 O8 Na1 121.7(3) . . ?
C31 O5 Ni2 125.9(4) . . ?
C31 O5 Na1 123.7(3) . . ?
Ni2 O5 Na1 107.02(18) . . ?
C44 O6 Ni2 124.7(3) . . ?
C44 O6 Na1 126.4(3) . . ?
Ni2 O6 Na1 107.57(18) . . ?
C9 N1 C10 118.5(5) . . ?
C9 N1 Ni1 125.3(4) . . ?
C10 N1 Ni1 115.9(4) . . ?
C38 N4 C37 118.5(5) . . ?
C38 N4 Ni2 126.0(4) . . ?
C37 N4 Ni2 115.3(4) . . ?
C32 N3 C33 118.0(5) . . ?
C32 N3 Ni2 126.1(4) . . ?
C33 N3 Ni2 115.5(4) . . ?
C26 O7 C24 118.1(6) . . ?
C26 O7 C25 115.5(6) . . ?
C24 O7 C25 41.6(5) . . ?
C26 O7 Na1 120.7(4) . . ?
C24 O7 Na1 115.7(5) . . ?
C25 O7 Na1 120.7(4) . . ?
C3 O3 C2 115.7(5) . . ?
C3 O3 Na1 120.1(3) . . ?
C2 O3 Na1 120.1(5) . . ?
O1 C8 C7 124.5(5) . . ?
O1 C8 C3 118.2(5) . . ?
C7 C8 C3 117.2(5) . . ?
C8 C7 C6 121.2(6) . . ?
C8 C7 C9 120.0(5) . . ?
C6 C7 C9 118.6(5) . . ?
N1 C9 C7 125.1(5) . . ?
N1 C9 H9 117.4 . . ?
C7 C9 H9 117.4 . . ?
N1 C10 C11 112.9(5) . . ?
N1 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C14 C11 C10 110.3(5) . . ?
C14 C11 C12 111.9(6) . . ?
C10 C11 C12 107.2(6) . . ?
C14 C11 C13 106.1(7) . . ?
C10 C11 C13 109.9(6) . . ?
C12 C11 C13 111.5(6) . . ?
N2 C14 C11 115.0(5) . . ?
N2 C14 H14A 108.5 . . ?
C11 C14 H14A 108.5 . . ?
N2 C14 H14B 108.5 . . ?
C11 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N2 C15 C16 126.1(5) . . ?
N2 C15 H15 117.0 . . ?
C16 C15 H15 117.0 . . ?
C21 C16 C17 120.3(5) . . ?
C21 C16 C15 120.7(5) . . ?
C17 C16 C15 118.8(5) . . ?
O2 C21 C16 124.3(5) . . ?
O2 C21 C20 117.6(5) . . ?
C16 C21 C20 118.1(5) . . ?
O4 C22 C23 113.3(6) . . ?
O4 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
O4 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C20 C19 126.4(5) . . ?
O4 C20 C21 114.0(5) . . ?
C19 C20 C21 119.6(5) . . ?
C18 C19 C20 120.9(6) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C17 C18 C19 120.5(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O8 C45 C46 112.0(5) . . ?
O8 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
O8 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C43 O8 126.3(5) . . ?
C42 C43 C44 120.5(5) . . ?
O8 C43 C44 113.2(5) . . ?
O6 C44 C39 123.8(5) . . ?
O6 C44 C43 118.3(5) . . ?
C39 C44 C43 117.9(5) . . ?
C44 C39 C40 120.2(5) . . ?
C44 C39 C38 121.3(5) . . ?
C40 C39 C38 118.5(5) . . ?
N4 C38 C39 124.5(5) . . ?
N4 C38 H38 117.7 . . ?
C39 C38 H38 117.7 . . ?
N4 C37 C34 112.6(6) . . ?
N4 C37 H37A 109.1 . . ?
C34 C37 H37A 109.1 . . ?
N4 C37 H37B 109.1 . . ?
C34 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C33 C34 C35 110.6(7) . . ?
C33 C34 C37 110.0(5) . . ?
C35 C34 C37 106.7(7) . . ?
C33 C34 C36 109.1(7) . . ?
C35 C34 C36 110.3(7) . . ?
C37 C34 C36 110.2(7) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C33 C34 112.8(6) . . ?
N3 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
N3 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N3 C32 C30 124.8(5) . . ?
N3 C32 H32 117.6 . . ?
C30 C32 H32 117.6 . . ?
C31 C30 C29 119.5(7) . . ?
C31 C30 C32 120.4(6) . . ?
C29 C30 C32 119.8(6) . . ?
C28 C29 C30 121.0(7) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C28 C27 119.4(7) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C26 C27 C28 120.9(7) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C26 O7 125.2(6) . . ?
C27 C26 C31 121.0(6) . . ?
O7 C26 C31 113.8(5) . . ?
O5 C31 C30 123.7(6) . . ?
O5 C31 C26 118.1(5) . . ?
C30 C31 C26 118.2(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C40 C39 119.2(6) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 121.4(6) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C43 C42 C41 120.9(6) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C1 C2 O3 83.4(11) . . ?
C1 C2 H2A 114.7 . . ?
O3 C2 H2A 114.7 . . ?
C1 C2 H2B 114.7 . . ?
O3 C2 H2B 114.7 . . ?
H2A C2 H2B 111.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C3 C4 126.1(5) . . ?
O3 C3 C8 113.9(5) . . ?
C4 C3 C8 120.1(5) . . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.0(6) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C25 O7 68.8(9) . . ?
C24 C25 H25A 116.8 . . ?
O7 C25 H25A 116.8 . . ?
C24 C25 H25B 116.8 . . ?
O7 C25 H25B 116.8 . . ?
H25A C25 H25B 113.8 . . ?
C25 C24 O7 69.6(10) . . ?
C25 C24 H24A 109.5 . . ?
O7 C24 H24A 179.1 . . ?
C25 C24 H24B 109.5 . . ?
O7 C24 H24B 71.0 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
O7 C24 H24C 71.0 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
O2 Ni1 O1 C8 -158.6(4) . . . . ?
N1 Ni1 O1 C8 32.1(4) . . . . ?
N2 Ni1 O1 C8 -80.2(10) . . . . ?
Na1 Ni1 O1 C8 -158.6(5) . . . . ?
O2 Ni1 O1 Na1 -0.01(18) . . . . ?
N1 Ni1 O1 Na1 -169.3(2) . . . . ?
N2 Ni1 O1 Na1 78.4(9) . . . . ?
O2 Ni1 N2 C15 -9.8(5) . . . . ?
O1 Ni1 N2 C15 -87.3(10) . . . . ?
N1 Ni1 N2 C15 160.3(5) . . . . ?
Na1 Ni1 N2 C15 -19.8(6) . . . . ?
O2 Ni1 N2 C14 162.6(4) . . . . ?
O1 Ni1 N2 C14 85.2(10) . . . . ?
N1 Ni1 N2 C14 -27.2(4) . . . . ?
Na1 Ni1 N2 C14 152.7(4) . . . . ?
O1 Ni1 O2 C21 -174.4(4) . . . . ?
N1 Ni1 O2 C21 -102.9(10) . . . . ?
N2 Ni1 O2 C21 16.3(4) . . . . ?
Na1 Ni1 O2 C21 -174.4(5) . . . . ?
O1 Ni1 O2 Na1 0.01(18) . . . . ?
N1 Ni1 O2 Na1 71.6(10) . . . . ?
N2 Ni1 O2 Na1 -169.30(19) . . . . ?
O6 Ni2 O5 C31 -164.3(5) . . . . ?
N3 Ni2 O5 C31 25.8(5) . . . . ?
N4 Ni2 O5 C31 -89.6(11) . . . . ?
Na1 Ni2 O5 C31 -159.9(6) . . . . ?
O6 Ni2 O5 Na1 -4.39(18) . . . . ?
N3 Ni2 O5 Na1 -174.3(2) . . . . ?
N4 Ni2 O5 Na1 70.4(11) . . . . ?
O5 Ni2 O6 C44 -162.8(4) . . . . ?
N3 Ni2 O6 C44 -89.8(12) . . . . ?
N4 Ni2 O6 C44 27.4(4) . . . . ?
Na1 Ni2 O6 C44 -167.3(5) . . . . ?
O5 Ni2 O6 Na1 4.43(19) . . . . ?
N3 Ni2 O6 Na1 77.5(11) . . . . ?
N4 Ni2 O6 Na1 -165.3(2) . . . . ?
O2 Ni1 N1 C9 -92.3(10) . . . . ?
O1 Ni1 N1 C9 -21.5(5) . . . . ?
N2 Ni1 N1 C9 148.4(5) . . . . ?
Na1 Ni1 N1 C9 -31.5(6) . . . . ?
O2 Ni1 N1 C10 82.0(10) . . . . ?
O1 Ni1 N1 C10 152.8(4) . . . . ?
N2 Ni1 N1 C10 -37.3(4) . . . . ?
Na1 Ni1 N1 C10 142.8(4) . . . . ?
O5 Ni2 N4 C38 -90.6(12) . . . . ?
O6 Ni2 N4 C38 -16.7(5) . . . . ?
N3 Ni2 N4 C38 153.9(5) . . . . ?
Na1 Ni2 N4 C38 -30.2(6) . . . . ?
O5 Ni2 N4 C37 83.9(11) . . . . ?
O6 Ni2 N4 C37 157.8(4) . . . . ?
N3 Ni2 N4 C37 -31.5(4) . . . . ?
Na1 Ni2 N4 C37 144.4(4) . . . . ?
O5 Ni2 N3 C32 -17.3(6) . . . . ?
O6 Ni2 N3 C32 -89.5(12) . . . . ?
N4 Ni2 N3 C32 153.1(6) . . . . ?
Na1 Ni2 N3 C32 -22.7(7) . . . . ?
O5 Ni2 N3 C33 154.3(5) . . . . ?
O6 Ni2 N3 C33 82.0(12) . . . . ?
N4 Ni2 N3 C33 -35.3(5) . . . . ?
Na1 Ni2 N3 C33 148.9(4) . . . . ?
Ni1 O1 C8 C7 -24.7(7) . . . . ?
Na1 O1 C8 C7 -179.4(4) . . . . ?
Ni1 O1 C8 C3 158.4(4) . . . . ?
Na1 O1 C8 C3 3.8(7) . . . . ?
O1 C8 C7 C6 -177.8(5) . . . . ?
C3 C8 C7 C6 -1.0(8) . . . . ?
O1 C8 C7 C9 -3.2(9) . . . . ?
C3 C8 C7 C9 173.6(5) . . . . ?
C10 N1 C9 C7 -171.7(6) . . . . ?
Ni1 N1 C9 C7 2.4(9) . . . . ?
C8 C7 C9 N1 15.2(9) . . . . ?
C6 C7 C9 N1 -170.1(6) . . . . ?
C9 N1 C10 C11 -112.0(6) . . . . ?
Ni1 N1 C10 C11 73.3(6) . . . . ?
N1 C10 C11 C14 -32.0(8) . . . . ?
N1 C10 C11 C12 -154.1(6) . . . . ?
N1 C10 C11 C13 84.6(7) . . . . ?
C15 N2 C14 C11 -117.6(6) . . . . ?
Ni1 N2 C14 C11 69.4(6) . . . . ?
C10 C11 C14 N2 -37.0(8) . . . . ?
C12 C11 C14 N2 82.2(7) . . . . ?
C13 C11 C14 N2 -156.0(6) . . . . ?
C14 N2 C15 C16 -173.3(6) . . . . ?
Ni1 N2 C15 C16 -1.0(9) . . . . ?
N2 C15 C16 C21 10.4(9) . . . . ?
N2 C15 C16 C17 -174.3(6) . . . . ?
Ni1 O2 C21 C16 -11.9(7) . . . . ?
Na1 O2 C21 C16 174.6(4) . . . . ?
Ni1 O2 C21 C20 168.7(4) . . . . ?
Na1 O2 C21 C20 -4.9(6) . . . . ?
C17 C16 C21 O2 -178.8(5) . . . . ?
C15 C16 C21 O2 -3.6(8) . . . . ?
C17 C16 C21 C20 0.6(8) . . . . ?
C15 C16 C21 C20 175.8(5) . . . . ?
C20 O4 C22 C23 -80.9(8) . . . . ?
Na1 O4 C22 C23 95.0(6) . . . . ?
C22 O4 C20 C19 -0.1(9) . . . . ?
Na1 O4 C20 C19 -176.0(4) . . . . ?
C22 O4 C20 C21 -179.4(5) . . . . ?
Na1 O4 C20 C21 4.7(6) . . . . ?
O2 C21 C20 O4 -0.2(7) . . . . ?
C16 C21 C20 O4 -179.6(5) . . . . ?
O2 C21 C20 C19 -179.5(5) . . . . ?
C16 C21 C20 C19 1.0(8) . . . . ?
O4 C20 C19 C18 179.3(6) . . . . ?
C21 C20 C19 C18 -1.4(9) . . . . ?
C20 C19 C18 C17 0.2(10) . . . . ?
C19 C18 C17 C16 1.4(10) . . . . ?
C21 C16 C17 C18 -1.8(9) . . . . ?
C15 C16 C17 C18 -177.1(6) . . . . ?
C43 O8 C45 C46 -83.5(6) . . . . ?
Na1 O8 C45 C46 95.7(5) . . . . ?
C45 O8 C43 C42 2.6(8) . . . . ?
Na1 O8 C43 C42 -176.6(4) . . . . ?
C45 O8 C43 C44 -176.6(5) . . . . ?
Na1 O8 C43 C44 4.2(6) . . . . ?
Ni2 O6 C44 C39 -22.3(7) . . . . ?
Na1 O6 C44 C39 172.8(4) . . . . ?
Ni2 O6 C44 C43 159.4(4) . . . . ?
Na1 O6 C44 C43 -5.4(7) . . . . ?
C42 C43 C44 O6 -178.9(5) . . . . ?
O8 C43 C44 O6 0.3(7) . . . . ?
C42 C43 C44 C39 2.7(8) . . . . ?
O8 C43 C44 C39 -178.0(5) . . . . ?
O6 C44 C39 C40 -179.2(5) . . . . ?
C43 C44 C39 C40 -1.0(8) . . . . ?
O6 C44 C39 C38 -1.8(8) . . . . ?
C43 C44 C39 C38 176.5(5) . . . . ?
C37 N4 C38 C39 -174.2(6) . . . . ?
Ni2 N4 C38 C39 0.1(9) . . . . ?
C44 C39 C38 N4 13.5(9) . . . . ?
C40 C39 C38 N4 -169.0(6) . . . . ?
C38 N4 C37 C34 -111.7(7) . . . . ?
Ni2 N4 C37 C34 73.3(7) . . . . ?
N4 C37 C34 C33 -37.7(9) . . . . ?
N4 C37 C34 C35 -157.7(7) . . . . ?
N4 C37 C34 C36 82.6(8) . . . . ?
C32 N3 C33 C34 -114.5(7) . . . . ?
Ni2 N3 C33 C34 73.2(7) . . . . ?
C35 C34 C33 N3 85.0(8) . . . . ?
C37 C34 C33 N3 -32.6(9) . . . . ?
C36 C34 C33 N3 -153.6(6) . . . . ?
C33 N3 C32 C30 -170.8(6) . . . . ?
Ni2 N3 C32 C30 0.6(10) . . . . ?
N3 C32 C30 C31 15.6(10) . . . . ?
N3 C32 C30 C29 -171.0(7) . . . . ?
C31 C30 C29 C28 -0.7(11) . . . . ?
C32 C30 C29 C28 -174.1(7) . . . . ?
C30 C29 C28 C27 2.0(13) . . . . ?
C29 C28 C27 C26 -0.9(13) . . . . ?
C28 C27 C26 O7 179.3(8) . . . . ?
C28 C27 C26 C31 -1.6(12) . . . . ?
C24 O7 C26 C27 18.7(12) . . . . ?
C25 O7 C26 C27 -28.0(11) . . . . ?
Na1 O7 C26 C27 171.7(6) . . . . ?
C24 O7 C26 C31 -160.5(7) . . . . ?
C25 O7 C26 C31 152.7(7) . . . . ?
Na1 O7 C26 C31 -7.5(9) . . . . ?
Ni2 O5 C31 C30 -17.7(9) . . . . ?
Na1 O5 C31 C30 -174.4(5) . . . . ?
Ni2 O5 C31 C26 164.0(5) . . . . ?
Na1 O5 C31 C26 7.3(8) . . . . ?
C29 C30 C31 O5 180.0(6) . . . . ?
C32 C30 C31 O5 -6.6(10) . . . . ?
C29 C30 C31 C26 -1.7(10) . . . . ?
C32 C30 C31 C26 171.7(6) . . . . ?
C27 C26 C31 O5 -178.7(6) . . . . ?
O7 C26 C31 O5 0.5(9) . . . . ?
C27 C26 C31 C30 2.8(10) . . . . ?
O7 C26 C31 C30 -177.9(6) . . . . ?
C44 C39 C40 C41 -1.0(10) . . . . ?
C38 C39 C40 C41 -178.5(6) . . . . ?
C39 C40 C41 C42 1.3(11) . . . . ?
O8 C43 C42 C41 178.3(6) . . . . ?
C44 C43 C42 C41 -2.5(9) . . . . ?
C40 C41 C42 C43 0.5(10) . . . . ?
C3 O3 C2 C1 96.9(9) . . . . ?
Na1 O3 C2 C1 -105.7(8) . . . . ?
C2 O3 C3 C4 -26.5(10) . . . . ?
Na1 O3 C3 C4 176.1(5) . . . . ?
C2 O3 C3 C8 154.4(6) . . . . ?
Na1 O3 C3 C8 -3.0(7) . . . . ?
O1 C8 C3 O3 -0.2(8) . . . . ?
C7 C8 C3 O3 -177.3(5) . . . . ?
O1 C8 C3 C4 -179.4(6) . . . . ?
C7 C8 C3 C4 3.5(9) . . . . ?
O3 C3 C4 C5 177.4(7) . . . . ?
C8 C3 C4 C5 -3.5(11) . . . . ?
C3 C4 C5 C6 0.8(12) . . . . ?
C4 C5 C6 C7 1.9(12) . . . . ?
C8 C7 C6 C5 -1.7(10) . . . . ?
C9 C7 C6 C5 -176.4(7) . . . . ?
C26 O7 C25 C24 104.5(10) . . . . ?
Na1 O7 C25 C24 -95.2(9) . . . . ?
C26 O7 C24 C25 -97.6(10) . . . . ?
Na1 O7 C24 C25 108.1(8) . . . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.148



