#------------------------------------------------------------------------------
#$Date: 2020-02-22 04:25:20 +0200 (Sat, 22 Feb 2020) $
#$Revision: 248391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/99/7239968.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7239968
loop_
_publ_author_name
'Bhaumik, Prasanta Kumar'
'Banerjee, Abhisek'
'Dutta, Tamal'
'Chatterjee, Sudipta'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Diminishing accessibility of electrophilic nickel(II) centres on
 incorporating methyl spacer in the pendant side arm of a series of
 hetero-trinuclear nickel(II)/sodium complexes: DFT study using
 homodesmotic equation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00251H
_journal_year                    2020
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-09 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.963(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2672(17)
_cell_length_b                   17.8828(19)
_cell_length_c                   19.158(2)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.321
_cell_measurement_theta_min      2.05
_cell_volume                     5003.0(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66154
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.321
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         11115
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0959P)²+5.4202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.2284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5915
_reflns_number_total             11291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00251h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5003.1(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239968
_shelx_shelxl_version_number     2018/3
_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'
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 . . . .
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'
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_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_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) . . . . ?
