#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:00:50 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716149.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_7716149
loop_
_publ_author_name
'Goswami, Bappaditya'
'Khatua, Manas'
'Devi, Ambika'
'Hans, Shivali'
'Chatterjee, Robindo'
'Samanta, Subhas'
_publ_section_title
;
 Ligand redox controlled amine dehydrogenation and imine hemilability in
 singlet diradical azo-aromatic Ni(II) complexes: characterization of the
 electron transfer series of azo-imine complexes of Ni(II).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10250
_journal_page_last               10260
_journal_paper_doi               10.1039/d3dt03414c
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C38 H32 N8 Ni O2, 2(Cl O4), 0.375[C4H10O], 0.375[C4H10O]'
_chemical_formula_sum            'C38 H32 Cl2 N8 Ni O10'
_chemical_formula_weight         890.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-05-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-19 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.767(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.212(8)
_cell_length_b                   8.3825(17)
_cell_length_c                   32.806(7)
_cell_measurement_reflns_used    9085
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      28.096
_cell_measurement_theta_min      2.173
_cell_volume                     8742(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            107001
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1533 before and 0.0908 after correction.
The Ratio of minimum to maximum transmission is 0.7640.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(18)
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         21695
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1607P)²+0.5380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2639
_reflns_number_gt                13370
_reflns_number_total             21695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt03414c2.cif
_cod_data_source_block           '[3b]_2ClO4'
_cod_depositor_comments
'Adding full bibliography for 7716146--7716150.cif.'
_cod_original_cell_volume        8741(3)
_cod_database_code               7716149
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.94039
 0.05961
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C31a(H31a), C1A(H1A), C5(H5), C36a(H36a), C20(H20), C24a(H24a), C12(H12),
 C2A(H2A), C18(H18), C35a(H35a), C21(H21), C27(H27), C8A(H8A), C36(H36),
 C12A(H12A), C37(H37), C8(H8), C24(H24), C4(H4), C5A(H5A), C31(H31), C18A(H18A),
  C17(H17), C27a(H27a), C32a(H32a), C23a(H23a), C4A(H4A), C20a(H20a), C23(H23),
 C17A(H17A), C1(H1), C29a(H29a), C10(H10), C28(H28), C14(H14), C9(H9),
 C33a(H33a), C34a(H34a), C28a(H28a), C29(H29), C16A(H16A), C35(H35), C2(H2),
 C9A(H9A), C21a(H21a), C15(H15), C33(H33), C16(H16), C10A(H10A), C34(H34),
 C14A(H14A), C15A(H15A)
3.b Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c), C19A(H19a,H19b,H19c), C38a(H38d,H38e,H38f), C19(H19d,
 H19e,H19f)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 246 electrons were 
found in a volume of 1118Å³ in 3 voids per unit cell. 
This is consistent with the presence of 0.375[C4H10O],
0.375[C4H10O] per Asymmetric Unit which account for 
252 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.566747(19) 0.60448(9) 0.83085(2) 0.04945(19) Uani 1 1 d . . .
Ni02 Ni 0.73592(2) 0.35450(9) 0.66922(2) 0.04964(19) Uani 1 1 d . . .
Cl03 Cl 0.60360(12) 0.8733(3) 0.64345(14) 0.1310(11) Uani 1 1 d . . .
Cl04 Cl 0.45982(8) 0.1237(3) 0.85607(14) 0.1281(10) Uani 1 1 d . . .
Cl05 Cl 0.73389(12) 1.1041(5) 0.86916(11) 0.1394(12) Uani 1 1 d . . .
Cl06 Cl 0.36462(10) 0.3536(5) 0.63080(11) 0.1391(12) Uani 1 1 d . . .
N007 N 0.54706(15) 0.7433(6) 0.76398(19) 0.0572(12) Uani 1 1 d . . .
N008 N 0.61709(13) 0.6000(7) 0.83402(17) 0.0539(10) Uani 1 1 d . . .
N009 N 0.68836(14) 0.3560(8) 0.67188(18) 0.0555(10) Uani 1 1 d . . .
N00A N 0.51658(13) 0.6045(8) 0.82823(17) 0.0547(10) Uani 1 1 d . . .
N00B N 0.78323(13) 0.3497(7) 0.66633(16) 0.0529(10) Uani 1 1 d . . .
N00C N 0.78281(15) 0.4933(6) 0.73591(19) 0.0573(12) Uani 1 1 d . . .
N00D N 0.57764(15) 0.7901(6) 0.88572(19) 0.0583(11) Uani 1 1 d . . .
N00E N 0.75215(16) 0.1673(6) 0.72317(19) 0.0576(11) Uani 1 1 d . . .
N00F N 0.52873(15) 0.4178(6) 0.77662(19) 0.0562(11) Uani 1 1 d . . .
N00G N 0.69256(15) 0.5405(6) 0.61488(19) 0.0590(12) Uani 1 1 d . . .
N00H N 0.65119(14) 0.4676(7) 0.91210(19) 0.0580(12) Uani 1 1 d . . .
N00I N 0.61494(14) 0.4677(6) 0.90045(18) 0.0553(11) Uani 1 1 d . . .
N00J N 0.73910(15) 0.2172(7) 0.58760(19) 0.0582(12) Uani 1 1 d . . .
O00K O 0.72364(18) 1.1293(9) 1.0224(2) 0.109(2) Uani 1 1 d . . .
N00L N 0.65642(17) 0.5409(7) 0.6045(2) 0.0721(15) Uani 1 1 d . . .
N00M N 0.55192(17) 0.7913(7) 0.8954(2) 0.0720(15) Uani 1 1 d . . .
N00N N 0.71460(15) 0.2171(6) 0.59993(19) 0.0573(11) Uani 1 1 d . . .
C00O C 0.65166(17) 0.5272(9) 0.8729(2) 0.0608(14) Uani 1 1 d . . .
O1A O 0.7015(2) 0.8782(9) 0.4777(2) 0.110(2) Uani 1 1 d . . .
C00Q C 0.5739(2) 0.7361(9) 0.7556(3) 0.0700(17) Uani 1 1 d . . .
H00Q H 0.5680 0.7793 0.7256 0.084 Uiso 1 1 calc R . .
C1A C 0.7328(2) 0.6870(8) 0.5962(2) 0.0634(15) Uani 1 1 d . . .
H1A H 0.7564 0.6675 0.6299 0.076 Uiso 1 1 calc R . .
C5 C 0.6537(2) 0.1902(10) 0.5078(2) 0.0711(18) Uani 1 1 d . . .
H5 H 0.6686 0.2357 0.4976 0.085 Uiso 1 1 calc R . .
C00T C 0.6881(2) 1.0487(9) 0.9863(3) 0.079(2) Uani 1 1 d . . .
C6A C 0.6949(2) 0.6256(8) 0.5797(2) 0.0628(14) Uani 1 1 d . . .
C00V C 0.4905(2) 0.9092(8) 0.7452(3) 0.0708(17) Uani 1 1 d . . .
H00V H 0.5048 0.9246 0.7803 0.085 Uiso 1 1 calc R . .
C11 C 0.82030(18) 0.4091(8) 0.7059(2) 0.0610(15) Uani 1 1 d . . .
C00X C 0.63694(18) 0.9374(8) 0.9040(2) 0.0624(15) Uani 1 1 d . . .
H00X H 0.6270 0.9182 0.8704 0.075 Uiso 1 1 calc R . .
C00Y C 0.6459(2) 0.4406(10) 0.9926(3) 0.0713(18) Uani 1 1 d . . .
H00Y H 0.6711 0.4865 1.0032 0.086 Uiso 1 1 calc R . .
O00Z O 0.6006(2) 0.2863(13) 1.0509(2) 0.135(3) Uani 1 1 d . . .
C7 C 0.77872(19) 0.2777(9) 0.6274(2) 0.0614(14) Uani 1 1 d . . .
C011 C 0.50734(19) 0.8133(8) 0.7277(2) 0.0672(17) Uani 1 1 d . . .
C012 C 0.61533(19) 0.8748(8) 0.9208(2) 0.0644(15) Uani 1 1 d . . .
C3A C 0.7025(3) 0.7990(9) 0.5146(3) 0.080(2) Uani 1 1 d . . .
C014 C 0.61398(19) 0.6594(8) 0.7934(3) 0.0623(15) Uani 1 1 d . . .
C12 C 0.8189(2) 0.4861(10) 0.7449(3) 0.0748(19) Uani 1 1 d . . .
H12 H 0.8430 0.5281 0.7750 0.090 Uiso 1 1 calc R . .
C6 C 0.67244(19) 0.1697(8) 0.5601(2) 0.0593(14) Uani 1 1 d . . .
C2A C 0.7372(2) 0.7768(8) 0.5645(3) 0.0695(16) Uani 1 1 d . . .
H2A H 0.7631 0.8207 0.5767 0.083 Uiso 1 1 calc R . .
O1 O 0.54943(17) 0.0363(13) 0.4493(2) 0.136(3) Uani 1 1 d . . .
C7A C 0.6557(2) 0.4486(9) 0.6403(3) 0.0686(17) Uani 1 1 d . . .
C01A C 0.5155(2) 0.6982(8) 0.8600(3) 0.0678(17) Uani 1 1 d . . .
C18 C 0.7461(2) 0.6586(8) 0.7556(3) 0.0733(18) Uani 1 1 d . . .
H18 H 0.7255 0.6746 0.7205 0.088 Uiso 1 1 calc R . .
C01C C 0.61252(18) 0.4203(8) 0.9397(2) 0.0626(15) Uani 1 1 d . . .
C01D C 0.4523(2) 0.9816(11) 0.7098(4) 0.090(2) Uani 1 1 d . . .
H01D H 0.4410 1.0508 0.7207 0.108 Uiso 1 1 calc R . .
C01E C 0.67267(19) 1.0271(8) 0.9360(3) 0.0691(16) Uani 1 1 d . . .
H01E H 0.6862 1.0723 0.9238 0.083 Uiso 1 1 calc R . .
C01F C 0.4808(3) 0.7055(11) 0.8588(4) 0.093(3) Uani 1 1 d . . .
H01F H 0.4809 0.7647 0.8829 0.112 Uiso 1 1 calc R . .
C8A C 0.6218(2) 0.4567(11) 0.6410(4) 0.089(2) Uani 1 1 d . . .
H8A H 0.5978 0.5158 0.6170 0.106 Uiso 1 1 calc R . .
C11A C 0.6910(2) 0.2691(8) 0.7077(2) 0.0621(15) Uani 1 1 d . . .
O01I O 0.5885(3) 1.0314(10) 0.6279(3) 0.146(3) Uani 1 1 d . . .
C01J C 0.5897(4) 0.1530(11) 0.7554(6) 0.120(4) Uani 1 1 d . . .
H01J H 0.6159 0.1042 0.7747 0.144 Uiso 1 1 calc R . .
C12A C 0.7274(2) 0.1640(9) 0.7355(2) 0.0653(16) Uani 1 1 d . . .
H12A H 0.7326 0.0966 0.7613 0.078 Uiso 1 1 calc R . .
C01L C 0.5782(2) 0.2476(9) 0.7789(3) 0.0788(19) Uani 1 1 d . . .
H01L H 0.5968 0.2628 0.8144 0.095 Uiso 1 1 calc R . .
C8 C 0.8131(2) 0.2560(10) 0.6273(3) 0.077(2) Uani 1 1 d . . .
H8 H 0.8098 0.2054 0.5997 0.093 Uiso 1 1 calc R . .
C13 C 0.7791(2) 0.5631(8) 0.7721(3) 0.0654(16) Uani 1 1 d . . .
C01O C 0.6311(3) 0.8978(14) 0.9721(4) 0.107(3) Uani 1 1 d . . .
H01O H 0.6162 0.8607 0.9834 0.129 Uiso 1 1 calc R . .
C4 C 0.6125(2) 0.1412(12) 0.4716(3) 0.090(3) Uani 1 1 d . . .
H4 H 0.5996 0.1526 0.4367 0.108 Uiso 1 1 calc R . .
C01Q C 0.48290(17) 0.5181(8) 0.7919(2) 0.0623(15) Uani 1 1 d . . .
C5A C 0.6591(2) 0.6462(14) 0.5281(3) 0.109(4) Uani 1 1 d . . .
H5A H 0.6331 0.6051 0.5163 0.130 Uiso 1 1 calc R . .
C01S C 0.49194(19) 0.4151(9) 0.7647(2) 0.0644(16) Uani 1 1 d . . .
H01S H 0.4713 0.3477 0.7388 0.077 Uiso 1 1 calc R . .
C18A C 0.7986(2) -0.0028(10) 0.7204(4) 0.083(2) Uani 1 1 d . . .
H18A H 0.7817 0.0122 0.6849 0.100 Uiso 1 1 calc R . .
C17 C 0.7422(3) 0.7331(11) 0.7899(4) 0.095(3) Uani 1 1 d . . .
H17 H 0.7202 0.8031 0.7789 0.114 Uiso 1 1 calc R . .
C01V C 0.6860(2) 0.5093(10) 0.8734(3) 0.0753(19) Uani 1 1 d . . .
H01V H 0.7107 0.4630 0.9015 0.090 Uiso 1 1 calc R . .
C01W C 0.4853(3) 0.7859(13) 0.6767(3) 0.096(3) Uani 1 1 d . . .
H01W H 0.4969 0.7219 0.6651 0.116 Uiso 1 1 calc R . .
C01X C 0.6405(2) 0.3913(12) 1.0282(2) 0.087(2) Uani 1 1 d . . .
H01X H 0.6622 0.4028 1.0632 0.104 Uiso 1 1 calc R . .
C4A C 0.6638(3) 0.7299(16) 0.4953(4) 0.115(4) Uani 1 1 d . . .
H4A H 0.6411 0.7399 0.4606 0.138 Uiso 1 1 calc R . .
C01Z C 0.57462(18) 0.3558(11) 0.9244(2) 0.0727(17) Uani 1 1 d . . .
H01Z H 0.5525 0.3440 0.8894 0.087 Uiso 1 1 calc R . .
C020 C 0.6691(3) 0.9766(16) 1.0057(3) 0.112(3) Uani 1 1 d . . .
H020 H 0.6818 0.9814 1.0407 0.134 Uiso 1 1 calc R . .
C13A C 0.7884(2) 0.0704(8) 0.7491(3) 0.0706(18) Uani 1 1 d . . .
C17A C 0.8346(4) -0.0998(12) 0.7447(6) 0.130(5) Uani 1 1 d . . .
H17A H 0.8416 -0.1501 0.7257 0.156 Uiso 1 1 calc R . .
C023 C 0.5393(2) 0.3209(8) 0.7507(3) 0.0696(17) Uani 1 1 d . . .
O024 O 0.4608(3) 0.2814(10) 0.8721(3) 0.153(3) Uani 1 1 d . . .
C1 C 0.6500(2) 0.1051(10) 0.5755(2) 0.0712(16) Uani 1 1 d . . .
H1 H 0.6629 0.0929 0.6104 0.085 Uiso 1 1 calc R . .
C026 C 0.6474(3) 0.6403(11) 0.7913(3) 0.088(2) Uani 1 1 d . . .
H026 H 0.6456 0.6797 0.7635 0.105 Uiso 1 1 calc R . .
C027 C 0.7454(3) 1.2068(13) 1.0059(5) 0.126(4) Uani 1 1 d . . .
H02A H 0.7277 1.2878 0.9810 0.189 Uiso 1 1 calc R . .
H02B H 0.7524 1.1297 0.9906 0.189 Uiso 1 1 calc R . .
H02C H 0.7708 1.2548 1.0351 0.189 Uiso 1 1 calc R . .
C10 C 0.8561(2) 0.3881(12) 0.7081(4) 0.093(3) Uani 1 1 d . . .
H10 H 0.8822 0.4260 0.7361 0.112 Uiso 1 1 calc R . .
C029 C 0.4456(3) 0.6211(12) 0.8203(4) 0.099(3) Uani 1 1 d . . .
H029 H 0.4208 0.6294 0.8166 0.118 Uiso 1 1 calc R . .
C14 C 0.8093(3) 0.5342(12) 0.8242(3) 0.090(2) Uani 1 1 d . . .
H14 H 0.8323 0.4697 0.8355 0.108 Uiso 1 1 calc R . .
C9 C 0.8516(3) 0.3101(12) 0.6681(3) 0.089(2) Uani 1 1 d . . .
H9 H 0.8749 0.2943 0.6689 0.107 Uiso 1 1 calc R . .
C3 C 0.5899(2) 0.0744(12) 0.4873(3) 0.083(2) Uani 1 1 d . . .
O02D O 0.6448(3) 0.855(2) 0.6587(5) 0.200(5) Uani 1 1 d . . .
C02E C 0.4461(3) 0.8514(18) 0.6418(4) 0.119(4) Uani 1 1 d . . .
H02E H 0.4307 0.8251 0.6071 0.142 Uiso 1 1 calc R . .
C02F C 0.4302(3) 0.9492(16) 0.6563(4) 0.117(4) Uani 1 1 d . . .
H02F H 0.4044 0.9981 0.6319 0.140 Uiso 1 1 calc R . .
C02G C 0.6830(2) 0.5618(12) 0.8312(4) 0.092(3) Uani 1 1 d . . .
H02G H 0.7051 0.5440 0.8297 0.111 Uiso 1 1 calc R . .
C02H C 0.4469(2) 0.5251(11) 0.7873(4) 0.087(2) Uani 1 1 d . . .
H02H H 0.4234 0.4655 0.7622 0.104 Uiso 1 1 calc R . .
C16A C 0.8593(4) -0.1190(15) 0.7979(7) 0.133(5) Uani 1 1 d . . .
H16A H 0.8837 -0.1800 0.8153 0.160 Uiso 1 1 calc R . .
C02J C 0.6021(2) 0.3236(12) 1.0113(3) 0.085(2) Uani 1 1 d . . .
C02K C 0.5620(6) 0.1313(14) 0.7030(7) 0.139(5) Uani 1 1 d . . .
H02K H 0.5693 0.0679 0.6864 0.167 Uiso 1 1 calc R . .
C2 C 0.6084(2) 0.0583(11) 0.5389(3) 0.086(2) Uani 1 1 d . . .
H2 H 0.5932 0.0164 0.5492 0.103 Uiso 1 1 calc R . .
C9A C 0.6259(3) 0.3694(13) 0.6806(5) 0.108(3) Uani 1 1 d . . .
H9A H 0.6051 0.3773 0.6847 0.129 Uiso 1 1 calc R . .
C02N C 0.5696(2) 0.3093(12) 0.9604(3) 0.091(3) Uani 1 1 d . . .
H02N H 0.5440 0.2682 0.9499 0.109 Uiso 1 1 calc R . .
C15 C 0.8054(4) 0.6006(18) 0.8592(4) 0.118(4) Uani 1 1 d . . .
H15 H 0.8252 0.5772 0.8941 0.141 Uiso 1 1 calc R . .
C02P C 0.5109(3) 0.2966(13) 0.6986(4) 0.105(3) Uani 1 1 d . . .
H02P H 0.4841 0.3407 0.6789 0.126 Uiso 1 1 calc R . .
C16 C 0.7740(4) 0.6973(16) 0.8440(4) 0.117(4) Uani 1 1 d . . .
H16 H 0.7722 0.7433 0.8683 0.140 Uiso 1 1 calc R . .
C19A C 0.7388(5) 0.9561(13) 0.4931(5) 0.133(5) Uani 1 1 d . . .
H19A H 0.7345 1.0025 0.4635 0.199 Uiso 1 1 calc R . .
H19B H 0.7614 0.8803 0.5088 0.199 Uiso 1 1 calc R . .
H19C H 0.7457 1.0385 0.5175 0.199 Uiso 1 1 calc R . .
O02S O 0.5795(4) 0.7892(12) 0.5902(4) 0.162(3) Uani 1 1 d . . .
C10A C 0.6594(3) 0.2748(11) 0.7127(3) 0.085(2) Uani 1 1 d . . .
H10A H 0.6612 0.2144 0.7377 0.102 Uiso 1 1 calc R . .
C02U C 0.5250(6) 0.201(2) 0.6766(6) 0.154(6) Uani 1 1 d . . .
H02U H 0.5069 0.1857 0.6411 0.185 Uiso 1 1 calc R . .
C14A C 0.8128(3) 0.0483(13) 0.8026(3) 0.101(3) Uani 1 1 d . . .
H14A H 0.8063 0.0948 0.8227 0.122 Uiso 1 1 calc R . .
C15A C 0.8478(4) -0.0505(19) 0.8229(6) 0.149(6) Uani 1 1 d . . .
H15A H 0.8647 -0.0690 0.8583 0.179 Uiso 1 1 calc R . .
O02X O 0.4894(3) 0.0386(12) 0.9106(4) 0.161(3) Uani 1 1 d . . .
O02Y O 0.7505(5) 0.985(2) 0.9043(5) 0.252(7) Uani 1 1 d . . .
C02Z C 0.5622(5) 0.211(3) 1.0351(5) 0.196(9) Uani 1 1 d . . .
H02D H 0.5386 0.2736 1.0084 0.294 Uiso 1 1 calc R . .
H02I H 0.5619 0.2040 1.0641 0.294 Uiso 1 1 calc R . .
H02J H 0.5604 0.1062 1.0223 0.294 Uiso 1 1 calc R . .
C19 C 0.5281(4) -0.043(3) 0.4651(5) 0.210(10) Uani 1 1 d . . .
H19D H 0.4983 -0.0351 0.4385 0.315 Uiso 1 1 calc R . .
H19E H 0.5353 0.0053 0.4961 0.315 Uiso 1 1 calc R . .
H19F H 0.5362 -0.1534 0.4715 0.315 Uiso 1 1 calc R . .
O2 O 0.4251(3) 0.056(2) 0.8319(6) 0.266(9) Uani 1 1 d . . .
O3 O 0.5927(6) 0.806(2) 0.6679(7) 0.294(11) Uani 1 1 d . . .
O9 O 0.3467(4) 0.230(2) 0.5987(6) 0.265(9) Uani 1 1 d . . .
O8 O 0.6987(6) 1.132(5) 0.8413(11) 0.60(4) Uani 1 1 d . . .
O6 O 0.4861(3) 0.104(2) 0.8414(5) 0.202(5) Uani 1 1 d . . .
O10 O 0.7630(8) 1.125(4) 0.8619(8) 0.41(2) Uani 1 1 d . . .
O12 O 0.3610(13) 0.376(5) 0.6600(11) 0.61(4) Uani 1 1 d . . .
O13 O 0.4008(5) 0.380(4) 0.6389(8) 0.400(19) Uani 1 1 d . . .
O4 O 0.3384(7) 0.443(4) 0.6021(19) 0.95(7) Uani 1 1 d . . .
O5 O 0.7436(15) 1.204(4) 0.9032(12) 0.59(4) Uani 1 1 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N007 Ni01 N00D 102.4(2) . . ?
N007 Ni01 N00I 151.01(18) . . ?
N008 Ni01 N007 77.81(19) . . ?
N008 Ni01 N00A 178.8(3) . . ?
N008 Ni01 N00D 106.7(2) . . ?
N008 Ni01 N00F 102.6(2) . . ?
N008 Ni01 N00I 73.22(19) . . ?
N00A Ni01 N007 103.1(2) . . ?
N00A Ni01 N00D 73.8(2) . . ?
N00A Ni01 N00F 76.9(2) . . ?
N00A Ni01 N00I 105.8(2) . . ?
N00F Ni01 N007 85.4(2) . . ?
N00F Ni01 N00D 150.71(19) . . ?
N00F Ni01 N00I 101.96(19) . . ?
N00I Ni01 N00D 84.99(19) . . ?
N009 Ni02 N00C 102.8(2) . . ?
N009 Ni02 N00E 77.4(2) . . ?
N009 Ni02 N00G 73.8(2) . . ?
N009 Ni02 N00N 106.0(2) . . ?
N00B Ni02 N009 179.2(3) . . ?
N00B Ni02 N00C 77.81(19) . . ?
N00B Ni02 N00E 102.2(2) . . ?
N00B Ni02 N00G 106.6(2) . . ?
N00B Ni02 N00N 73.45(19) . . ?
N00C Ni02 N00G 101.9(2) . . ?
N00C Ni02 N00N 151.24(18) . . ?
N00E Ni02 N00C 85.5(2) . . ?
N00E Ni02 N00G 151.18(19) . . ?
N00E Ni02 N00N 101.4(2) . . ?
N00N Ni02 N00G 85.4(2) . . ?
O01I Cl03 O02D 112.4(8) . . ?
O01I Cl03 O02S 100.6(6) . . ?
O02D Cl03 O02S 97.7(7) . . ?
O3 Cl03 O01I 114.3(7) . . ?
O3 Cl03 O02D 120.9(9) . . ?
O3 Cl03 O02S 107.0(11) . . ?
O024 Cl04 O02X 99.8(6) . . ?
O2 Cl04 O024 115.3(7) . . ?
O2 Cl04 O02X 106.7(10) . . ?
O2 Cl04 O6 120.8(9) . . ?
O6 Cl04 O024 112.3(9) . . ?
O6 Cl04 O02X 97.6(7) . . ?
O8 Cl05 O02Y 123.5(16) . . ?
O8 Cl05 O10 128.4(19) . . ?
O8 Cl05 O5 98(3) . . ?
O10 Cl05 O02Y 102.6(16) . . ?
O5 Cl05 O02Y 90.8(13) . . ?
O5 Cl05 O10 104(2) . . ?
O12 Cl06 O9 123(2) . . ?
O12 Cl06 O13 122(2) . . ?
O12 Cl06 O4 93(4) . . ?
O13 Cl06 O9 106.4(16) . . ?
O4 Cl06 O9 94.4(14) . . ?
O4 Cl06 O13 113(3) . . ?
C00Q N007 Ni01 111.3(4) . . ?
C00Q N007 C011 120.8(6) . . ?
C011 N007 Ni01 127.1(4) . . ?
C00O N008 Ni01 120.0(4) . . ?
C00O N008 C014 121.7(5) . . ?
C014 N008 Ni01 118.0(4) . . ?
C7A N009 Ni02 119.7(4) . . ?
C7A N009 C11A 121.4(5) . . ?
C11A N009 Ni02 118.7(4) . . ?
C01A N00A Ni01 119.5(4) . . ?
C01A N00A C01Q 121.1(5) . . ?
C01Q N00A Ni01 119.3(4) . . ?
C11 N00B Ni02 118.9(4) . . ?
C7 N00B Ni02 119.5(4) . . ?
C7 N00B C11 121.3(5) . . ?
C12 N00C Ni02 111.6(4) . . ?
C12 N00C C13 120.7(6) . . ?
C13 N00C Ni02 126.9(4) . . ?
N00M N00D Ni01 115.4(4) . . ?
N00M N00D C012 115.6(5) . . ?
C012 N00D Ni01 126.6(4) . . ?
C12A N00E Ni02 111.9(4) . . ?
C12A N00E C13A 120.8(6) . . ?
C13A N00E Ni02 126.7(4) . . ?
C01S N00F Ni01 111.7(4) . . ?
C01S N00F C023 121.4(5) . . ?
C023 N00F Ni01 126.3(4) . . ?
N00L N00G Ni02 115.3(4) . . ?
N00L N00G C6A 114.7(5) . . ?
C6A N00G Ni02 127.3(4) . . ?
N00I N00H C00O 112.8(5) . . ?
N00H N00I Ni01 115.7(4) . . ?
N00H N00I C01C 116.0(5) . . ?
C01C N00I Ni01 125.8(4) . . ?
N00N N00J C7 111.4(5) . . ?
C00T O00K C027 117.3(7) . . ?
N00G N00L C7A 112.0(5) . . ?
N00D N00M C01A 112.8(5) . . ?
N00J N00N Ni02 116.1(4) . . ?
N00J N00N C6 115.3(5) . . ?
C6 N00N Ni02 125.8(4) . . ?
N008 C00O N00H 117.0(5) . . ?
N008 C00O C01V 120.9(6) . . ?
C01V C00O N00H 122.1(6) . . ?
C3A O1A C19A 117.5(7) . . ?
N007 C00Q H00Q 120.6 . . ?
N007 C00Q C014 118.8(6) . . ?
C014 C00Q H00Q 120.6 . . ?
C6A C1A H1A 118.9 . . ?
C6A C1A C2A 122.2(6) . . ?
C2A C1A H1A 118.9 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(6) . . ?
O00K C00T C01E 125.1(8) . . ?
O00K C00T C020 113.4(7) . . ?
C01E C00T C020 121.4(6) . . ?
C1A C6A N00G 118.9(6) . . ?
C1A C6A C5A 120.1(6) . . ?
C5A C6A N00G 120.9(6) . . ?
C011 C00V H00V 120.5 . . ?
C01D C00V H00V 120.5 . . ?
C01D C00V C011 119.1(8) . . ?
N00B C11 C12 113.3(5) . . ?
N00B C11 C10 120.1(6) . . ?
C10 C11 C12 126.5(6) . . ?
C012 C00X H00X 119.2 . . ?
C01E C00X H00X 119.2 . . ?
C01E C00X C012 121.5(6) . . ?
C01C C00Y H00Y 120.6 . . ?
C01X C00Y H00Y 120.6 . . ?
C01X C00Y C01C 118.7(6) . . ?
C02J O00Z C02Z 114.7(8) . . ?
N00B C7 N00J 118.2(5) . . ?
N00B C7 C8 120.8(6) . . ?
N00J C7 C8 120.9(6) . . ?
C00V C011 N007 118.9(6) . . ?
C01W C011 N007 121.3(7) . . ?
C01W C011 C00V 119.8(7) . . ?
C00X C012 N00D 119.3(6) . . ?
C00X C012 C01O 119.5(6) . . ?
C01O C012 N00D 121.1(6) . . ?
O1A C3A C2A 125.6(7) . . ?
O1A C3A C4A 112.5(7) . . ?
C2A C3A C4A 121.7(6) . . ?
N008 C014 C00Q 113.0(5) . . ?
N008 C014 C026 119.7(6) . . ?
C026 C014 C00Q 127.4(6) . . ?
N00C C12 C11 117.3(6) . . ?
N00C C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C5 C6 N00N 122.4(5) . . ?
C1 C6 N00N 116.7(5) . . ?
C1 C6 C5 120.8(6) . . ?
C1A C2A H2A 121.1 . . ?
C3A C2A C1A 117.8(7) . . ?
C3A C2A H2A 121.1 . . ?
C3 O1 C19 115.5(8) . . ?
N009 C7A N00L 117.2(6) . . ?
N009 C7A C8A 122.3(7) . . ?
C8A C7A N00L 120.5(6) . . ?
N00A C01A N00M 117.0(5) . . ?
N00A C01A C01F 121.7(7) . . ?
C01F C01A N00M 121.3(7) . . ?
C13 C18 H18 119.4 . . ?
C13 C18 C17 121.2(8) . . ?
C17 C18 H18 119.4 . . ?
N00I C01C C00Y 123.0(6) . . ?
C01Z C01C N00I 117.0(5) . . ?
C01Z C01C C00Y 120.0(6) . . ?
C00V C01D H01D 120.5 . . ?
C00V C01D C02F 119.1(9) . . ?
C02F C01D H01D 120.5 . . ?
C00T C01E H01E 120.6 . . ?
C00X C01E C00T 118.7(7) . . ?
C00X C01E H01E 120.6 . . ?
C01A C01F H01F 121.5 . . ?
C01A C01F C029 117.1(8) . . ?
C029 C01F H01F 121.5 . . ?
C7A C8A H8A 122.3 . . ?
C7A C8A C9A 115.5(7) . . ?
C9A C8A H8A 122.3 . . ?
N009 C11A C12A 113.1(5) . . ?
N009 C11A C10A 120.3(6) . . ?
C10A C11A C12A 126.4(6) . . ?
C01L C01J H01J 120.4 . . ?
C01L C01J C02K 119.2(11) . . ?
C02K C01J H01J 120.4 . . ?
N00E C12A C11A 117.8(6) . . ?
N00E C12A H12A 121.1 . . ?
C11A C12A H12A 121.1 . . ?
C01J C01L H01L 119.5 . . ?
C01J C01L C023 121.0(9) . . ?
C023 C01L H01L 119.5 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(7) . . ?
C9 C8 H8 120.5 . . ?
C18 C13 N00C 119.7(6) . . ?
C18 C13 C14 120.2(7) . . ?
C14 C13 N00C 120.1(7) . . ?
C012 C01O H01O 120.4 . . ?
C020 C01O C012 119.1(8) . . ?
C020 C01O H01O 120.4 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.5(6) . . ?
C3 C4 H4 119.8 . . ?
N00A C01Q C01S 111.9(5) . . ?
N00A C01Q C02H 120.0(7) . . ?
C02H C01Q C01S 127.8(6) . . ?
C6A C5A H5A 121.1 . . ?
C4A C5A C6A 117.9(8) . . ?
C4A C5A H5A 121.1 . . ?
N00F C01S C01Q 118.9(6) . . ?
N00F C01S H01S 120.5 . . ?
C01Q C01S H01S 120.5 . . ?
C13A C18A H18A 119.9 . . ?
C13A C18A C17A 120.1(10) . . ?
C17A C18A H18A 119.9 . . ?
C18 C17 H17 121.6 . . ?
C18 C17 C16 116.8(9) . . ?
C16 C17 H17 121.6 . . ?
C00O C01V H01V 120.7 . . ?
C00O C01V C02G 118.7(6) . . ?
C02G C01V H01V 120.7 . . ?
C011 C01W H01W 119.6 . . ?
C011 C01W C02E 120.8(10) . . ?
C02E C01W H01W 119.6 . . ?
C00Y C01X H01X 120.1 . . ?
C00Y C01X C02J 119.8(6) . . ?
C02J C01X H01X 120.1 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0(8) . . ?
C5A C4A H4A 120.0 . . ?
C01C C01Z H01Z 119.8 . . ?
C02N C01Z C01C 120.4(6) . . ?
C02N C01Z H01Z 119.8 . . ?
C00T C020 H020 120.4 . . ?
C01O C020 C00T 119.2(8) . . ?
C01O C020 H020 120.4 . . ?
C18A C13A N00E 118.3(6) . . ?
C18A C13A C14A 121.6(7) . . ?
C14A C13A N00E 120.2(7) . . ?
C18A C17A H17A 120.8 . . ?
C16A C17A C18A 118.4(12) . . ?
C16A C17A H17A 120.8 . . ?
C01L C023 N00F 119.0(6) . . ?
C02P C023 N00F 120.6(7) . . ?
C02P C023 C01L 120.4(8) . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.2(6) . . ?
C2 C1 H1 119.9 . . ?
C014 C026 H026 120.7 . . ?
C02G C026 C014 118.6(7) . . ?
C02G C026 H026 120.7 . . ?
O00K C027 H02A 109.5 . . ?
O00K C027 H02B 109.5 . . ?
O00K C027 H02C 109.5 . . ?
H02A C027 H02B 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.6(7) . . ?
C9 C10 H10 120.7 . . ?
C01F C029 H029 119.6 . . ?
C02H C029 C01F 120.7(7) . . ?
C02H C029 H029 119.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(10) . . ?
C15 C14 H14 120.0 . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
O1 C3 C4 116.0(6) . . ?
O1 C3 C2 123.6(7) . . ?
C2 C3 C4 120.3(6) . . ?
C01W C02E H02E 119.4 . . ?
C02F C02E C01W 121.3(11) . . ?
C02F C02E H02E 119.4 . . ?
C01D C02F H02F 120.1 . . ?
C02E C02F C01D 119.7(8) . . ?
C02E C02F H02F 120.1 . . ?
C01V C02G H02G 119.9 . . ?
C026 C02G C01V 120.3(6) . . ?
C026 C02G H02G 119.9 . . ?
C01Q C02H C029 119.2(7) . . ?
C01Q C02H H02H 120.4 . . ?
C029 C02H H02H 120.4 . . ?
C17A C16A H16A 120.5 . . ?
C15A C16A C17A 119.0(11) . . ?
C15A C16A H16A 120.5 . . ?
O00Z C02J C01X 113.2(7) . . ?
C02N C02J O00Z 125.4(7) . . ?
C02N C02J C01X 121.2(7) . . ?
C01J C02K H02K 120.3 . . ?
C02U C02K C01J 119.4(11) . . ?
C02U C02K H02K 120.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 120.2 . . ?
C8A C9A H9A 119.2 . . ?
C10A C9A C8A 121.5(7) . . ?
C10A C9A H9A 119.2 . . ?
C01Z C02N H02N 120.1 . . ?
C02J C02N C01Z 119.8(7) . . ?
C02J C02N H02N 120.1 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(10) . . ?
C16 C15 H15 119.7 . . ?
C023 C02P H02P 122.1 . . ?
C023 C02P C02U 115.9(12) . . ?
C02U C02P H02P 122.1 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.1(9) . . ?
C15 C16 H16 119.5 . . ?
O1A C19A H19A 109.5 . . ?
O1A C19A H19B 109.5 . . ?
O1A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C11A C10A H10A 120.6 . . ?
C9A C10A C11A 118.8(8) . . ?
C9A C10A H10A 120.6 . . ?
C02K C02U C02P 124.2(13) . . ?
C02K C02U H02U 117.9 . . ?
C02P C02U H02U 117.9 . . ?
C13A C14A H14A 123.2 . . ?
C15A C14A C13A 113.7(11) . . ?
C15A C14A H14A 123.2 . . ?
C16A C15A C14A 127.2(13) . . ?
C16A C15A H15A 116.4 . . ?
C14A C15A H15A 116.4 . . ?
O00Z C02Z H02D 109.5 . . ?
O00Z C02Z H02I 109.5 . . ?
O00Z C02Z H02J 109.5 . . ?
H02D C02Z H02I 109.5 . . ?
H02D C02Z H02J 109.5 . . ?
H02I C02Z H02J 109.5 . . ?
O1 C19 H19D 109.5 . . ?
O1 C19 H19E 109.5 . . ?
O1 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
Cl05 O8 O5 43.4(13) . . ?
Cl06 O12 O4 45.4(17) . . ?
Cl06 O4 O12 41(2) . . ?
Cl05 O5 O8 38.8(19) . . ?
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
Ni01 N007 2.160(5) . ?
Ni01 N008 1.963(4) . ?
Ni01 N00A 1.966(4) . ?
Ni01 N00D 2.211(5) . ?
Ni01 N00F 2.149(5) . ?
Ni01 N00I 2.206(5) . ?
Ni02 N009 1.967(4) . ?
Ni02 N00B 1.962(4) . ?
Ni02 N00C 2.154(5) . ?
Ni02 N00E 2.146(5) . ?
Ni02 N00G 2.200(5) . ?
Ni02 N00N 2.201(5) . ?
Cl03 O01I 1.416(9) . ?
Cl03 O02D 1.417(10) . ?
Cl03 O02S 1.555(10) . ?
Cl03 O3 1.259(11) . ?
Cl04 O024 1.414(9) . ?
Cl04 O02X 1.587(10) . ?
Cl04 O2 1.241(11) . ?
Cl04 O6 1.413(10) . ?
Cl05 O02Y 1.353(15) . ?
Cl05 O8 1.14(2) . ?
Cl05 O10 1.339(18) . ?
Cl05 O5 1.25(3) . ?
Cl06 O9 1.331(13) . ?
Cl06 O12 1.071(18) . ?
Cl06 O13 1.327(18) . ?
Cl06 O4 1.16(3) . ?
N007 C00Q 1.269(8) . ?
N007 C011 1.408(8) . ?
N008 C00O 1.326(8) . ?
N008 C014 1.354(8) . ?
N009 C7A 1.316(9) . ?
N009 C11A 1.329(8) . ?
N00A C01A 1.327(9) . ?
N00A C01Q 1.342(8) . ?
N00B C11 1.336(8) . ?
N00B C7 1.320(8) . ?
N00C C12 1.294(8) . ?
N00C C13 1.411(8) . ?
N00D N00M 1.253(7) . ?
N00D C012 1.410(8) . ?
N00E C12A 1.282(8) . ?
N00E C13A 1.411(8) . ?
N00F C01S 1.277(8) . ?
N00F C023 1.416(8) . ?
N00G N00L 1.273(7) . ?
N00G C6A 1.409(8) . ?
N00H N00I 1.260(6) . ?
N00H C00O 1.391(8) . ?
N00I C01C 1.407(8) . ?
N00J N00N 1.274(6) . ?
N00J C7 1.397(8) . ?
O00K C00T 1.352(9) . ?
O00K C027 1.437(13) . ?
N00L C7A 1.420(9) . ?
N00M C01A 1.420(9) . ?
N00N C6 1.423(8) . ?
C00O C01V 1.379(9) . ?
O1A C3A 1.361(9) . ?
O1A C19A 1.414(13) . ?
C00Q H00Q 0.9300 . ?
C00Q C014 1.450(9) . ?
C1A H1A 0.9300 . ?
C1A C6A 1.368(9) . ?
C1A C2A 1.381(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(9) . ?
C5 C4 1.384(10) . ?
C00T C01E 1.374(11) . ?
C00T C020 1.396(13) . ?
C6A C5A 1.409(10) . ?
C00V H00V 0.9300 . ?
C00V C011 1.381(10) . ?
C00V C01D 1.375(10) . ?
C11 C12 1.466(10) . ?
C11 C10 1.405(9) . ?
C00X H00X 0.9300 . ?
C00X C012 1.384(9) . ?
C00X C01E 1.372(9) . ?
C00Y H00Y 0.9300 . ?
C00Y C01C 1.410(9) . ?
C00Y C01X 1.376(10) . ?
O00Z C02J 1.371(9) . ?
O00Z C02Z 1.439(14) . ?
C7 C8 1.398(9) . ?
C011 C01W 1.349(11) . ?
C012 C01O 1.403(10) . ?
C3A C2A 1.365(11) . ?
C3A C4A 1.397(13) . ?
C014 C026 1.396(9) . ?
C12 H12 0.9300 . ?
C6 C1 1.384(8) . ?
C2A H2A 0.9300 . ?
O1 C3 1.348(9) . ?
O1 C19 1.412(14) . ?
C7A C8A 1.382(10) . ?
C01A C01F 1.376(9) . ?
C18 H18 0.9300 . ?
C18 C13 1.348(10) . ?
C18 C17 1.376(11) . ?
C01C C01Z 1.388(9) . ?
C01D H01D 0.9300 . ?
C01D C02F 1.428(15) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C029 1.382(13) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.410(14) . ?
C11A C12A 1.453(10) . ?
C11A C10A 1.379(9) . ?
C01J H01J 0.9300 . ?
C01J C01L 1.370(12) . ?
C01J C02K 1.372(19) . ?
C12A H12A 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C023 1.381(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(11) . ?
C13 C14 1.384(11) . ?
C01O H01O 0.9300 . ?
C01O C020 1.387(12) . ?
C4 H4 0.9300 . ?
C4 C3 1.406(11) . ?
C01Q C01S 1.440(10) . ?
C01Q C02H 1.364(9) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.389(12) . ?
C01S H01S 0.9300 . ?
C18A H18A 0.9300 . ?
C18A C13A 1.380(11) . ?
C18A C17A 1.405(12) . ?
C17 H17 0.9300 . ?
C17 C16 1.445(15) . ?
C01V H01V 0.9300 . ?
C01V C02G 1.385(11) . ?
C01W H01W 0.9300 . ?
C01W C02E 1.375(13) . ?
C01X H01X 0.9300 . ?
C01X C02J 1.402(11) . ?
C4A H4A 0.9300 . ?
C01Z H01Z 0.9300 . ?
C01Z C02N 1.374(10) . ?
C020 H020 0.9300 . ?
C13A C14A 1.402(11) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.390(19) . ?
C023 C02P 1.370(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(9) . ?
C026 H026 0.9300 . ?
C026 C02G 1.379(12) . ?
C027 H02A 0.9600 . ?
C027 H02B 0.9600 . ?
C027 H02C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.378(12) . ?
C029 H029 0.9300 . ?
C029 C02H 1.373(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(12) . ?
C9 H9 0.9300 . ?
C3 C2 1.375(10) . ?
C02E H02E 0.9300 . ?
C02E C02F 1.297(17) . ?
C02F H02F 0.9300 . ?
C02G H02G 0.9300 . ?
C02H H02H 0.9300 . ?
C16A H16A 0.9300 . ?
C16A C15A 1.30(2) . ?
C02J C02N 1.356(10) . ?
C02K H02K 0.9300 . ?
C02K C02U 1.31(2) . ?
C2 H2 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.346(13) . ?
C02N H02N 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.315(16) . ?
C02P H02P 0.9300 . ?
C02P C02U 1.408(17) . ?
C16 H16 0.9300 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C10A H10A 0.9300 . ?
C02U H02U 0.9300 . ?
C14A H14A 0.9300 . ?
C14A C15A 1.402(18) . ?
C15A H15A 0.9300 . ?
C02Z H02D 0.9600 . ?
C02Z H02I 0.9600 . ?
C02Z H02J 0.9600 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
O8 O5 1.81(5) . ?
O12 O4 1.62(6) . ?
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
Ni01 N007 C00Q C014 -8.0(8) . . . . ?
Ni01 N007 C011 C00V 52.0(8) . . . . ?
Ni01 N007 C011 C01W -126.8(7) . . . . ?
Ni01 N008 C00O N00H -4.9(8) . . . . ?
Ni01 N008 C00O C01V 173.8(6) . . . . ?
Ni01 N008 C014 C00Q 7.0(8) . . . . ?
Ni01 N008 C014 C026 -172.0(6) . . . . ?
Ni01 N00A C01A N00M -1.5(9) . . . . ?
Ni01 N00A C01A C01F 178.4(7) . . . . ?
Ni01 N00A C01Q C01S 9.5(8) . . . . ?
Ni01 N00A C01Q C02H -175.6(6) . . . . ?
Ni01 N00D N00M C01A -14.0(7) . . . . ?
Ni01 N00D C012 C00X 45.7(8) . . . . ?
Ni01 N00D C012 C01O -134.8(7) . . . . ?
Ni01 N00F C01S C01Q -6.9(7) . . . . ?
Ni01 N00F C023 C01L 49.4(8) . . . . ?
Ni01 N00F C023 C02P -132.2(7) . . . . ?
Ni01 N00I C01C C00Y -132.9(6) . . . . ?
Ni01 N00I C01C C01Z 44.9(9) . . . . ?
Ni02 N009 C7A N00L 1.5(9) . . . . ?
Ni02 N009 C7A C8A -178.8(6) . . . . ?
Ni02 N009 C11A C12A -8.9(8) . . . . ?
Ni02 N009 C11A C10A 176.1(6) . . . . ?
Ni02 N00B C11 C12 -5.8(8) . . . . ?
Ni02 N00B C11 C10 171.4(6) . . . . ?
Ni02 N00B C7 N00J 4.5(8) . . . . ?
Ni02 N00B C7 C8 -172.5(6) . . . . ?
Ni02 N00C C12 C11 8.7(8) . . . . ?
Ni02 N00C C13 C18 -53.0(8) . . . . ?
Ni02 N00C C13 C14 127.4(7) . . . . ?
Ni02 N00E C12A C11A 7.1(7) . . . . ?
Ni02 N00E C13A C18A -50.0(9) . . . . ?
Ni02 N00E C13A C14A 131.0(7) . . . . ?
Ni02 N00G N00L C7A 15.4(7) . . . . ?
Ni02 N00G C6A C1A -45.8(8) . . . . ?
Ni02 N00G C6A C5A 133.4(7) . . . . ?
Ni02 N00N C6 C5 132.9(6) . . . . ?
Ni02 N00N C6 C1 -45.6(8) . . . . ?
N007 Ni01 N008 C00O 177.6(6) . . . . ?
N007 Ni01 N008 C014 -8.5(5) . . . . ?
N007 Ni01 N00A C01A -103.6(5) . . . . ?
N007 Ni01 N00A C01Q 71.8(5) . . . . ?
N007 Ni01 N00D N00M 110.9(5) . . . . ?
N007 Ni01 N00D C012 -87.9(5) . . . . ?
N007 Ni01 N00F C01S -95.7(5) . . . . ?
N007 Ni01 N00F C023 76.0(5) . . . . ?
N007 Ni01 N00I N00H 5.3(7) . . . . ?
N007 Ni01 N00I C01C 166.5(5) . . . . ?
N007 C00Q C014 N008 1.4(10) . . . . ?
N007 C00Q C014 C026 -179.7(8) . . . . ?
N007 C011 C01W C02E 178.3(9) . . . . ?
N008 Ni01 N007 C00Q 8.8(5) . . . . ?
N008 Ni01 N007 C011 178.5(6) . . . . ?
N008 Ni01 N00A C01A 112(10) . . . . ?
N008 Ni01 N00A C01Q -73(10) . . . . ?
N008 Ni01 N00D N00M -168.3(5) . . . . ?
N008 Ni01 N00D C012 -7.1(6) . . . . ?
N008 Ni01 N00F C01S -172.1(4) . . . . ?
N008 Ni01 N00F C023 -0.4(6) . . . . ?
N008 Ni01 N00I N00H 7.8(4) . . . . ?
N008 Ni01 N00I C01C 169.0(6) . . . . ?
N008 C00O C01V C02G -3.2(12) . . . . ?
N008 C014 C026 C02G -0.5(13) . . . . ?
N009 Ni02 N00B C11 -128(13) . . . . ?
N009 Ni02 N00B C7 47(14) . . . . ?
N009 Ni02 N00C C12 170.5(5) . . . . ?
N009 Ni02 N00C C13 1.1(6) . . . . ?
N009 Ni02 N00E C12A -8.8(5) . . . . ?
N009 Ni02 N00E C13A 179.9(6) . . . . ?
N009 Ni02 N00G N00L -11.7(5) . . . . ?
N009 Ni02 N00G C6A -171.6(6) . . . . ?
N009 Ni02 N00N N00J 172.1(4) . . . . ?
N009 Ni02 N00N C6 11.9(5) . . . . ?
N009 C7A C8A C9A 5.0(13) . . . . ?
N009 C11A C12A N00E 0.5(9) . . . . ?
N009 C11A C10A C9A 0.2(12) . . . . ?
N00A Ni01 N007 C00Q -170.5(5) . . . . ?
N00A Ni01 N007 C011 -0.8(6) . . . . ?
N00A Ni01 N008 C00O -38(11) . . . . ?
N00A Ni01 N008 C014 136(10) . . . . ?
N00A Ni01 N00D N00M 10.6(5) . . . . ?
N00A Ni01 N00D C012 171.8(6) . . . . ?
N00A Ni01 N00F C01S 8.9(4) . . . . ?
N00A Ni01 N00F C023 -179.3(6) . . . . ?
N00A Ni01 N00I N00H -173.0(4) . . . . ?
N00A Ni01 N00I C01C -11.7(6) . . . . ?
N00A C01A C01F C029 -5.2(13) . . . . ?
N00A C01Q C01S N00F -0.9(9) . . . . ?
N00A C01Q C02H C029 0.0(12) . . . . ?
N00B Ni02 N009 C7A -120(14) . . . . ?
N00B Ni02 N009 C11A 64(14) . . . . ?
N00B Ni02 N00C C12 -8.9(5) . . . . ?
N00B Ni02 N00C C13 -178.3(6) . . . . ?
N00B Ni02 N00E C12A 171.8(5) . . . . ?
N00B Ni02 N00E C13A 0.5(6) . . . . ?
N00B Ni02 N00G N00L 167.6(5) . . . . ?
N00B Ni02 N00G C6A 7.7(6) . . . . ?
N00B Ni02 N00N N00J -8.5(4) . . . . ?
N00B Ni02 N00N C6 -168.7(5) . . . . ?
N00B C11 C12 N00C -2.7(10) . . . . ?
N00B C11 C10 C9 2.1(13) . . . . ?
N00B C7 C8 C9 0.1(12) . . . . ?
N00C Ni02 N009 C7A 103.8(5) . . . . ?
N00C Ni02 N009 C11A -72.7(5) . . . . ?
N00C Ni02 N00B C11 7.9(5) . . . . ?
N00C Ni02 N00B C7 -177.1(6) . . . . ?
N00C Ni02 N00E C12A 95.3(5) . . . . ?
N00C Ni02 N00E C13A -76.0(5) . . . . ?
N00C Ni02 N00G N00L -111.7(5) . . . . ?
N00C Ni02 N00G C6A 88.4(5) . . . . ?
N00C Ni02 N00N N00J -6.2(7) . . . . ?
N00C Ni02 N00N C6 -166.3(5) . . . . ?
N00C C13 C14 C15 -179.3(9) . . . . ?
N00D Ni01 N007 C00Q 113.4(5) . . . . ?
N00D Ni01 N007 C011 -76.8(6) . . . . ?
N00D Ni01 N008 C00O 78.2(6) . . . . ?
N00D Ni01 N008 C014 -107.9(5) . . . . ?
N00D Ni01 N00A C01A -4.3(5) . . . . ?
N00D Ni01 N00A C01Q 171.1(5) . . . . ?
N00D Ni01 N00F C01S 11.4(7) . . . . ?
N00D Ni01 N00F C023 -176.9(5) . . . . ?
N00D Ni01 N00I N00H -101.3(4) . . . . ?
N00D Ni01 N00I C01C 59.9(5) . . . . ?
N00D N00M C01A N00A 10.8(9) . . . . ?
N00D N00M C01A C01F -169.1(8) . . . . ?
N00D C012 C01O C020 177.6(9) . . . . ?
N00E Ni02 N009 C7A -173.8(6) . . . . ?
N00E Ni02 N009 C11A 9.7(5) . . . . ?
N00E Ni02 N00B C11 -74.8(5) . . . . ?
N00E Ni02 N00B C7 100.3(5) . . . . ?
N00E Ni02 N00C C12 94.6(5) . . . . ?
N00E Ni02 N00C C13 -74.9(5) . . . . ?
N00E Ni02 N00G N00L -9.1(7) . . . . ?
N00E Ni02 N00G C6A -169.0(5) . . . . ?
N00E Ni02 N00N N00J -108.0(4) . . . . ?
N00E Ni02 N00N C6 91.9(5) . . . . ?
N00E C13A C14A C15A -179.9(8) . . . . ?
N00F Ni01 N007 C00Q -95.1(5) . . . . ?
N00F Ni01 N007 C011 74.6(6) . . . . ?
N00F Ni01 N008 C00O -100.0(5) . . . . ?
N00F Ni01 N008 C014 73.9(5) . . . . ?
N00F Ni01 N00A C01A 174.4(6) . . . . ?
N00F Ni01 N00A C01Q -10.1(5) . . . . ?
N00F Ni01 N00D N00M 8.1(7) . . . . ?
N00F Ni01 N00D C012 169.3(5) . . . . ?
N00F Ni01 N00I N00H 107.5(4) . . . . ?
N00F Ni01 N00I C01C -91.3(5) . . . . ?
N00F C023 C02P C02U 178.8(9) . . . . ?
N00G Ni02 N009 C7A 4.9(5) . . . . ?
N00G Ni02 N009 C11A -171.6(6) . . . . ?
N00G Ni02 N00B C11 106.9(5) . . . . ?
N00G Ni02 N00B C7 -78.1(5) . . . . ?
N00G Ni02 N00C C12 -113.6(5) . . . . ?
N00G Ni02 N00C C13 77.0(5) . . . . ?
N00G Ni02 N00E C12A -11.4(7) . . . . ?
N00G Ni02 N00E C13A 177.3(5) . . . . ?
N00G Ni02 N00N N00J 100.3(5) . . . . ?
N00G Ni02 N00N C6 -59.8(5) . . . . ?
N00G N00L C7A N009 -11.7(9) . . . . ?
N00G N00L C7A C8A 168.6(7) . . . . ?
N00G C6A C5A C4A -179.3(9) . . . . ?
N00H N00I C01C C00Y 28.3(10) . . . . ?
N00H N00I C01C C01Z -153.9(7) . . . . ?
N00H C00O C01V C02G 175.4(8) . . . . ?
N00I Ni01 N007 C00Q 11.3(7) . . . . ?
N00I Ni01 N007 C011 -179.0(5) . . . . ?
N00I Ni01 N008 C00O -1.2(5) . . . . ?
N00I Ni01 N008 C014 172.8(6) . . . . ?
N00I Ni01 N00A C01A 75.5(6) . . . . ?
N00I Ni01 N00A C01Q -109.1(5) . . . . ?
N00I Ni01 N00D N00M -97.5(5) . . . . ?
N00I Ni01 N00D C012 63.7(5) . . . . ?
N00I Ni01 N00F C01S 112.6(4) . . . . ?
N00I Ni01 N00F C023 -75.6(5) . . . . ?
N00I N00H C00O N008 11.6(9) . . . . ?
N00I N00H C00O C01V -167.1(7) . . . . ?
N00I C01C C01Z C02N -178.8(8) . . . . ?
N00J N00N C6 C5 -27.4(9) . . . . ?
N00J N00N C6 C1 154.1(7) . . . . ?
N00J C7 C8 C9 -176.8(8) . . . . ?
O00K C00T C01E C00X 177.6(7) . . . . ?
O00K C00T C020 C01O 176.4(10) . . . . ?
N00L N00G C6A C1A 154.2(6) . . . . ?
N00L N00G C6A C5A -26.6(10) . . . . ?
N00L C7A C8A C9A -175.4(8) . . . . ?
N00M N00D C012 C00X -153.1(6) . . . . ?
N00M N00D C012 C01O 26.4(10) . . . . ?
N00M C01A C01F C029 174.6(8) . . . . ?
N00N Ni02 N009 C7A -75.3(6) . . . . ?
N00N Ni02 N009 C11A 108.2(5) . . . . ?
N00N Ni02 N00B C11 -173.2(6) . . . . ?
N00N Ni02 N00B C7 1.8(5) . . . . ?
N00N Ni02 N00C C12 -11.2(7) . . . . ?
N00N Ni02 N00C C13 179.4(5) . . . . ?
N00N Ni02 N00E C12A -112.9(5) . . . . ?
N00N Ni02 N00E C13A 75.8(6) . . . . ?
N00N Ni02 N00G N00L 96.4(5) . . . . ?
N00N Ni02 N00G C6A -63.5(5) . . . . ?
N00N N00J C7 N00B -11.7(9) . . . . ?
N00N N00J C7 C8 165.4(7) . . . . ?
N00N C6 C1 C2 179.0(7) . . . . ?
C00O N008 C014 C00Q -179.2(6) . . . . ?
C00O N008 C014 C026 1.9(11) . . . . ?
C00O N00H N00I Ni01 -12.3(7) . . . . ?
C00O N00H N00I C01C -175.4(6) . . . . ?
C00O C01V C02G C026 4.5(14) . . . . ?
O1A C3A C2A C1A -177.1(7) . . . . ?
O1A C3A C4A C5A -179.1(10) . . . . ?
C00Q N007 C011 C00V -139.2(7) . . . . ?
C00Q N007 C011 C01W 42.1(10) . . . . ?
C00Q C014 C026 C02G -179.3(8) . . . . ?
C1A C6A C5A C4A -0.1(15) . . . . ?
C5 C6 C1 C2 0.4(12) . . . . ?
C5 C4 C3 O1 177.4(9) . . . . ?
C5 C4 C3 C2 0.6(15) . . . . ?
C6A N00G N00L C7A 177.9(6) . . . . ?
C6A C1A C2A C3A -2.3(10) . . . . ?
C6A C5A C4A C3A -4.0(17) . . . . ?
C00V C011 C01W C02E -0.5(13) . . . . ?
C00V C01D C02F C02E 0.6(15) . . . . ?
C11 N00B C7 N00J 179.4(6) . . . . ?
C11 N00B C7 C8 2.4(11) . . . . ?
C11 C10 C9 C8 0.4(15) . . . . ?
C00X C012 C01O C020 -3.0(14) . . . . ?
C00Y C01C C01Z C02N -1.0(13) . . . . ?
C00Y C01X C02J O00Z -177.5(9) . . . . ?
C00Y C01X C02J C02N -1.7(15) . . . . ?
O00Z C02J C02N C01Z 177.8(10) . . . . ?
C7 N00B C11 C12 179.3(6) . . . . ?
C7 N00B C11 C10 -3.5(11) . . . . ?
C7 N00J N00N Ni02 12.8(7) . . . . ?
C7 N00J N00N C6 175.0(6) . . . . ?
C7 C8 C9 C10 -1.5(14) . . . . ?
C011 N007 C00Q C014 -178.4(6) . . . . ?
C011 C00V C01D C02F 3.1(12) . . . . ?
C011 C01W C02E C02F 4.4(17) . . . . ?
C012 N00D N00M C01A -177.4(6) . . . . ?
C012 C00X C01E C00T 2.8(10) . . . . ?
C012 C01O C020 C00T 8.0(17) . . . . ?
C014 N008 C00O N00H -178.7(6) . . . . ?
C014 N008 C00O C01V 0.0(11) . . . . ?
C014 C026 C02G C01V -2.7(15) . . . . ?
C12 N00C C13 C18 138.4(7) . . . . ?
C12 N00C C13 C14 -41.2(10) . . . . ?
C12 C11 C10 C9 178.9(8) . . . . ?
C6 C5 C4 C3 0.9(14) . . . . ?
C6 C1 C2 C3 1.0(14) . . . . ?
C2A C1A C6A N00G -177.5(6) . . . . ?
C2A C1A C6A C5A 3.3(11) . . . . ?
C2A C3A C4A C5A 5.1(17) . . . . ?
O1 C3 C2 C1 -178.1(10) . . . . ?
C7A N009 C11A C12A 174.6(6) . . . . ?
C7A N009 C11A C10A -0.4(10) . . . . ?
C7A C8A C9A C10A -5.2(15) . . . . ?
C01A N00A C01Q C01S -175.1(6) . . . . ?
C01A N00A C01Q C02H -0.3(10) . . . . ?
C01A C01F C029 C02H 4.8(15) . . . . ?
C18 C13 C14 C15 1.1(13) . . . . ?
C18 C17 C16 C15 1.4(15) . . . . ?
C01C C00Y C01X C02J -0.5(13) . . . . ?
C01C C01Z C02N C02J -1.3(15) . . . . ?
C01D C00V C011 N007 178.1(6) . . . . ?
C01D C00V C011 C01W -3.2(11) . . . . ?
C01E C00T C020 C01O -7.9(16) . . . . ?
C01E C00X C012 N00D 176.9(6) . . . . ?
C01E C00X C012 C01O -2.6(11) . . . . ?
C01F C029 C02H C01Q -2.3(15) . . . . ?
C8A C9A C10A C11A 2.7(15) . . . . ?
C11A N009 C7A N00L 178.0(6) . . . . ?
C11A N009 C7A C8A -2.4(11) . . . . ?
C01J C01L C023 N00F -179.9(7) . . . . ?
C01J C01L C023 C02P 1.7(12) . . . . ?
C01J C02K C02U C02P -1(2) . . . . ?
C12A N00E C13A C18A 139.4(7) . . . . ?
C12A N00E C13A C14A -39.6(10) . . . . ?
C12A C11A C10A C9A -174.1(8) . . . . ?
C01L C01J C02K C02U -0.4(17) . . . . ?
C01L C023 C02P C02U -2.8(13) . . . . ?
C13 N00C C12 C11 178.9(6) . . . . ?
C13 C18 C17 C16 -3.1(12) . . . . ?
C13 C14 C15 C16 -2.8(17) . . . . ?
C4 C5 C6 N00N -179.8(7) . . . . ?
C4 C5 C6 C1 -1.4(12) . . . . ?
C4 C3 C2 C1 -1.5(15) . . . . ?
C01Q N00A C01A N00M -176.8(6) . . . . ?
C01Q N00A C01A C01F 3.0(11) . . . . ?
C01S N00F C023 C01L -139.6(7) . . . . ?
C01S N00F C023 C02P 38.8(10) . . . . ?
C01S C01Q C02H C029 173.9(8) . . . . ?
C18A C13A C14A C15A 1.1(13) . . . . ?
C18A C17A C16A C15A 1.8(18) . . . . ?
C17 C18 C13 N00C -177.7(6) . . . . ?
C17 C18 C13 C14 1.9(11) . . . . ?
C01W C02E C02F C01D -4.4(18) . . . . ?
C01X C00Y C01C N00I 179.6(7) . . . . ?
C01X C00Y C01C C01Z 1.8(12) . . . . ?
C01X C02J C02N C01Z 2.7(16) . . . . ?
C4A C3A C2A C1A -1.9(12) . . . . ?
C020 C00T C01E C00X 2.5(12) . . . . ?
C13A N00E C12A C11A 179.0(6) . . . . ?
C13A C18A C17A C16A -0.3(14) . . . . ?
C13A C14A C15A C16A 0.5(19) . . . . ?
C17A C18A C13A N00E 179.8(7) . . . . ?
C17A C18A C13A C14A -1.2(12) . . . . ?
C17A C16A C15A C14A -2(2) . . . . ?
C023 N00F C01S C01Q -179.1(6) . . . . ?
C023 C02P C02U C02K 3(2) . . . . ?
C027 O00K C00T C01E 4.2(12) . . . . ?
C027 O00K C00T C020 179.7(10) . . . . ?
C10 C11 C12 N00C -179.7(8) . . . . ?
C14 C15 C16 C17 1.5(18) . . . . ?
C02H C01Q C01S N00F -175.2(7) . . . . ?
C02K C01J C01L C023 0.0(13) . . . . ?
C19A O1A C3A C2A -5.8(13) . . . . ?
C19A O1A C3A C4A 178.6(10) . . . . ?
C10A C11A C12A N00E 175.1(7) . . . . ?
O02Y Cl05 O8 O5 96(2) . . . . ?
O02Y Cl05 O5 O8 -124.0(16) . . . . ?
C02Z O00Z C02J C01X -177.9(13) . . . . ?
C02Z O00Z C02J C02N 6.6(18) . . . . ?
C19 O1 C3 C4 174.8(13) . . . . ?
C19 O1 C3 C2 -8.5(18) . . . . ?
O9 Cl06 O12 O4 -98(3) . . . . ?
O9 Cl06 O4 O12 123.2(19) . . . . ?
O10 Cl05 O8 O5 -115(3) . . . . ?
O10 Cl05 O5 O8 133(2) . . . . ?
O13 Cl06 O12 O4 120(3) . . . . ?
O13 Cl06 O4 O12 -127(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94039
2 0.05961
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.221 0.000 265.8 63.1 '1.5 Ether'
2 0.000 -0.029 0.500 265.1 60.0 '1.5 ether'
3 0.056 0.625 0.844 7.2 0.0 ?
4 0.213 0.375 0.656 7.2 0.0 ?
5 0.287 0.875 0.344 7.2 0.0 ?
6 0.500 0.721 1.000 265.8 63.1 '1.5 Ether'
7 0.500 0.471 0.500 265.1 60.0 '1.5 ether'
8 0.444 0.125 0.156 7.2 0.0 ?
9 0.556 0.125 0.844 7.2 0.0 ?
10 0.713 0.875 0.656 7.2 0.0 ?
11 0.787 0.375 0.344 7.2 0.0 ?
12 0.944 0.625 0.156 7.2 0.0 ?
