#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:11:10 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709424.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_7709424
loop_
_publ_author_name
'Campanella, Anthony J.'
'Ozvat, Tyler M.'
'Zadrozny, Joseph M.'
_publ_section_title
;
 Ligand design of zero-field splitting in trigonal prismatic Ni(II) cage
 complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3341
_journal_page_last               3348
_journal_paper_doi               10.1039/d1dt02156g
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C18 H10 B2 Cl6 N6 Ni O6'
_chemical_formula_sum            'C18 H10 B2 Cl6 N6 Ni O6'
_chemical_formula_weight         699.35
_chemical_name_systematic
(1,8-bis(phenyl)-4,5,11,12,17,18-hexachloro-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaaza-1,8-diboratabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene)-nickel
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-02-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-05-26 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                96.637(7)
_cell_angle_beta                 103.105(9)
_cell_angle_gamma                108.640(7)
_cell_formula_units_Z            2
_cell_length_a                   8.1747(10)
_cell_length_b                   12.442(2)
_cell_length_c                   13.2849(18)
_cell_measurement_reflns_used    949
_cell_measurement_temperature    110.22
_cell_measurement_theta_max      30.20
_cell_measurement_theta_min      3.22
_cell_volume                     1220.8(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110.22
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52346
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         1.608
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.8726.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             696
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane, ethyl ether'
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0570P)²+0.5442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3901
_reflns_number_total             5031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02156g2.cif
_cod_data_source_block           jz123_0m_full_a
_cod_depositor_comments
'Adding full bibliography for 7709423--7709427.cif.'
_cod_database_code               7709424
_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.
;
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.926
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00P(H00P), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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
Ni01 Ni 0.67257(5) 0.25235(4) 0.25115(3) 0.00973(12) Uani 1 1 d . . . . .
Cl02 Cl 0.16614(11) -0.05826(7) 0.14740(7) 0.01682(19) Uani 1 1 d . . . . .
Cl03 Cl 0.46742(12) 0.51983(7) 0.12841(7) 0.0178(2) Uani 1 1 d . . . . .
Cl04 Cl 1.24672(11) 0.27959(8) 0.35322(7) 0.0195(2) Uani 1 1 d . . . . .
Cl05 Cl 1.09527(11) 0.21803(8) 0.09865(7) 0.0202(2) Uani 1 1 d . . . . .
Cl06 Cl 0.32729(11) -0.00353(7) 0.39988(7) 0.0177(2) Uani 1 1 d . . . . .
Cl07 Cl 0.59861(12) 0.57446(7) 0.38467(7) 0.01705(19) Uani 1 1 d . . . . .
O008 O 0.6522(3) 0.2076(2) 0.46659(18) 0.0141(5) Uani 1 1 d . . . . .
O009 O 0.7712(3) 0.4151(2) 0.45762(18) 0.0147(5) Uani 1 1 d . . . . .
O00A O 0.4954(3) 0.3000(2) 0.04644(18) 0.0141(5) Uani 1 1 d . . . . .
O00B O 0.4155(3) 0.0921(2) 0.05406(18) 0.0140(5) Uani 1 1 d . . . . .
O00C O 0.7186(3) 0.2052(2) 0.03557(18) 0.0140(5) Uani 1 1 d . . . . .
O00D O 0.9629(3) 0.2946(2) 0.44845(18) 0.0145(5) Uani 1 1 d . . . . .
N00E N 0.4694(4) 0.1098(2) 0.1611(2) 0.0120(6) Uani 1 1 d . . . . .
N00F N 0.9137(4) 0.2671(2) 0.3413(2) 0.0128(6) Uani 1 1 d . . . . .
N00G N 0.7067(4) 0.3986(2) 0.3514(2) 0.0132(6) Uani 1 1 d . . . . .
N00H N 0.7996(4) 0.2325(2) 0.1410(2) 0.0134(6) Uani 1 1 d . . . . .
N00I N 0.5737(4) 0.1718(2) 0.3606(2) 0.0123(6) Uani 1 1 d . . . . .
N00J N 0.5554(4) 0.3359(2) 0.1533(2) 0.0122(6) Uani 1 1 d . . . . .
C00K C 0.9004(4) 0.3486(3) 0.6191(3) 0.0123(7) Uani 1 1 d . . . . .
C00L C 0.4398(4) 0.1526(3) -0.1165(3) 0.0119(7) Uani 1 1 d . . . . .
C00M C 0.8712(5) 0.4349(3) 0.6830(3) 0.0160(7) Uani 1 1 d . . . . .
H00M H 0.802092 0.476710 0.650883 0.019 Uiso 1 1 calc R U . . .
C00N C 1.0293(4) 0.2608(3) 0.2923(3) 0.0121(7) Uani 1 1 d . . . . .
C00O C 0.6282(4) 0.4645(3) 0.3119(3) 0.0113(7) Uani 1 1 d . . . . .
C00P C 0.2657(5) 0.0721(3) -0.1626(3) 0.0152(7) Uani 1 1 d . . . . .
H00P H 0.197135 0.036069 -0.118762 0.018 Uiso 1 1 calc R U . . .
C00Q C 0.3679(4) 0.0477(3) 0.2086(3) 0.0126(7) Uani 1 1 d . . . . .
C00R C 0.4352(4) 0.0790(3) 0.3250(3) 0.0120(7) Uani 1 1 d . . . . .
C00S C 0.5352(5) 0.2034(3) -0.1847(3) 0.0158(7) Uani 1 1 d . . . . .
H00S H 0.653566 0.258622 -0.155595 0.019 Uiso 1 1 calc R U . . .
C00T C 0.5516(4) 0.4327(3) 0.1959(3) 0.0109(7) Uani 1 1 d . . . . .
C00U C 0.9412(5) 0.4604(3) 0.7921(3) 0.0194(8) Uani 1 1 d . . . . .
H00U H 0.918391 0.518627 0.833592 0.023 Uiso 1 1 calc R U . . .
C00V C 1.0020(5) 0.2899(3) 0.6711(3) 0.0150(7) Uani 1 1 d . . . . .
H00V H 1.022867 0.230029 0.630675 0.018 Uiso 1 1 calc R U . . .
C00W C 0.1911(5) 0.0439(3) -0.2712(3) 0.0196(8) Uani 1 1 d . . . . .
H00W H 0.072406 -0.010852 -0.300867 0.024 Uiso 1 1 calc R U . . .
C00X C 0.9621(4) 0.2368(3) 0.1758(3) 0.0127(7) Uani 1 1 d . . . . .
C00Y C 0.4620(5) 0.1754(3) -0.2930(3) 0.0196(8) Uani 1 1 d . . . . .
H00Y H 0.529930 0.211066 -0.337266 0.024 Uiso 1 1 calc R U . . .
C00Z C 1.0736(5) 0.3159(3) 0.7798(3) 0.0188(8) Uani 1 1 d . . . . .
H00Z H 1.143337 0.274733 0.812571 0.023 Uiso 1 1 calc R U . . .
C010 C 0.2890(5) 0.0952(3) -0.3369(3) 0.0203(8) Uani 1 1 d . . . . .
H010 H 0.237991 0.075582 -0.411284 0.024 Uiso 1 1 calc R U . . .
C011 C 1.0437(5) 0.4016(3) 0.8407(3) 0.0202(8) Uani 1 1 d . . . . .
H011 H 1.093095 0.419994 0.915163 0.024 Uiso 1 1 calc R U . . .
B012 B 0.8204(5) 0.3169(3) 0.4945(3) 0.0116(8) Uani 1 1 d . . . . .
B013 B 0.5202(5) 0.1875(3) 0.0086(3) 0.0108(8) 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'
B B 0.0013 0.0007 '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
N00E Ni01 N00G 138.48(11) . . ?
N00E Ni01 N00I 77.64(11) . . ?
N00E Ni01 N00J 83.80(11) . . ?
N00F Ni01 N00E 129.45(11) . . ?
N00F Ni01 N00G 84.84(11) . . ?
N00F Ni01 N00H 78.82(11) . . ?
N00F Ni01 N00I 85.46(11) . . ?
N00F Ni01 N00J 140.79(11) . . ?
N00G Ni01 N00I 83.76(12) . . ?
N00H Ni01 N00E 85.49(12) . . ?
N00H Ni01 N00G 128.96(12) . . ?
N00H Ni01 N00I 141.30(11) . . ?
N00H Ni01 N00J 84.96(11) . . ?
N00J Ni01 N00G 78.09(11) . . ?
N00J Ni01 N00I 126.62(11) . . ?
N00I O008 B012 112.7(2) . . ?
N00G O009 B012 114.1(2) . . ?
N00J O00A B013 112.8(2) . . ?
N00E O00B B013 114.4(2) . . ?
N00H O00C B013 113.2(2) . . ?
N00F O00D B012 114.0(2) . . ?
O00B N00E Ni01 122.7(2) . . ?
C00Q N00E Ni01 116.5(2) . . ?
C00Q N00E O00B 119.2(3) . . ?
O00D N00F Ni01 123.5(2) . . ?
C00N N00F Ni01 116.0(2) . . ?
C00N N00F O00D 120.2(3) . . ?
O009 N00G Ni01 123.1(2) . . ?
C00O N00G Ni01 115.7(2) . . ?
C00O N00G O009 119.6(3) . . ?
O00C N00H Ni01 123.8(2) . . ?
C00X N00H Ni01 115.9(2) . . ?
C00X N00H O00C 120.0(3) . . ?
O008 N00I Ni01 123.77(19) . . ?
C00R N00I Ni01 116.2(2) . . ?
C00R N00I O008 119.9(3) . . ?
O00A N00J Ni01 123.74(19) . . ?
C00T N00J Ni01 116.4(2) . . ?
C00T N00J O00A 119.6(3) . . ?
C00M C00K B012 122.5(3) . . ?
C00V C00K C00M 116.5(3) . . ?
C00V C00K B012 121.0(3) . . ?
C00P C00L C00S 117.1(3) . . ?
C00P C00L B013 120.5(3) . . ?
C00S C00L B013 122.3(3) . . ?
C00K C00M H00M 119.2 . . ?
C00U C00M C00K 121.5(3) . . ?
C00U C00M H00M 119.2 . . ?
N00F C00N Cl04 124.1(3) . . ?
N00F C00N C00X 115.1(3) . . ?
C00X C00N Cl04 120.9(2) . . ?
N00G C00O Cl07 124.1(3) . . ?
N00G C00O C00T 114.7(3) . . ?
C00T C00O Cl07 121.1(2) . . ?
C00L C00P H00P 119.4 . . ?
C00W C00P C00L 121.3(3) . . ?
C00W C00P H00P 119.4 . . ?
N00E C00Q Cl02 124.5(3) . . ?
N00E C00Q C00R 114.5(3) . . ?
C00R C00Q Cl02 121.0(2) . . ?
N00I C00R Cl06 125.3(3) . . ?
N00I C00R C00Q 114.3(3) . . ?
C00Q C00R Cl06 120.4(2) . . ?
C00L C00S H00S 119.0 . . ?
C00Y C00S C00L 121.9(3) . . ?
C00Y C00S H00S 119.0 . . ?
N00J C00T Cl03 124.5(3) . . ?
N00J C00T C00O 114.3(3) . . ?
C00O C00T Cl03 121.2(2) . . ?
C00M C00U H00U 119.8 . . ?
C011 C00U C00M 120.3(3) . . ?
C011 C00U H00U 119.8 . . ?
C00K C00V H00V 118.9 . . ?
C00Z C00V C00K 122.2(3) . . ?
C00Z C00V H00V 118.9 . . ?
C00P C00W H00W 119.8 . . ?
C00P C00W C010 120.3(3) . . ?
C010 C00W H00W 119.8 . . ?
N00H C00X Cl05 125.0(3) . . ?
N00H C00X C00N 114.1(3) . . ?
C00N C00X Cl05 121.0(2) . . ?
C00S C00Y H00Y 120.1 . . ?
C00S C00Y C010 119.9(3) . . ?
C010 C00Y H00Y 120.1 . . ?
C00V C00Z H00Z 120.0 . . ?
C011 C00Z C00V 120.1(3) . . ?
C011 C00Z H00Z 120.0 . . ?
C00W C010 H010 120.3 . . ?
C00Y C010 C00W 119.5(3) . . ?
C00Y C010 H010 120.3 . . ?
C00U C011 H011 120.3 . . ?
C00Z C011 C00U 119.4(3) . . ?
C00Z C011 H011 120.3 . . ?
O008 B012 C00K 107.8(3) . . ?
O009 B012 O008 109.8(3) . . ?
O009 B012 O00D 112.0(3) . . ?
O009 B012 C00K 109.2(3) . . ?
O00D B012 O008 110.6(3) . . ?
O00D B012 C00K 107.3(3) . . ?
O00A B013 C00L 108.0(3) . . ?
O00B B013 O00A 110.0(3) . . ?
O00B B013 O00C 112.7(3) . . ?
O00B B013 C00L 107.6(3) . . ?
O00C B013 O00A 110.0(3) . . ?
O00C B013 C00L 108.3(3) . . ?
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 N00E 2.015(3) . ?
Ni01 N00F 2.000(3) . ?
Ni01 N00G 2.027(3) . ?
Ni01 N00H 2.013(3) . ?
Ni01 N00I 2.031(3) . ?
Ni01 N00J 2.018(3) . ?
Cl02 C00Q 1.695(3) . ?
Cl03 C00T 1.695(3) . ?
Cl04 C00N 1.705(3) . ?
Cl05 C00X 1.704(3) . ?
Cl06 C00R 1.697(3) . ?
Cl07 C00O 1.696(3) . ?
O008 N00I 1.362(4) . ?
O008 B012 1.528(4) . ?
O009 N00G 1.356(4) . ?
O009 B012 1.503(4) . ?
O00A N00J 1.362(4) . ?
O00A B013 1.522(4) . ?
O00B N00E 1.358(4) . ?
O00B B013 1.501(4) . ?
O00C N00H 1.357(4) . ?
O00C B013 1.516(4) . ?
O00D N00F 1.358(4) . ?
O00D B012 1.516(4) . ?
N00E C00Q 1.275(4) . ?
N00F C00N 1.280(4) . ?
N00G C00O 1.282(4) . ?
N00H C00X 1.285(4) . ?
N00I C00R 1.278(4) . ?
N00J C00T 1.283(4) . ?
C00K C00M 1.405(5) . ?
C00K C00V 1.395(5) . ?
C00K B012 1.587(5) . ?
C00L C00P 1.398(5) . ?
C00L C00S 1.402(5) . ?
C00L B013 1.593(5) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.389(5) . ?
C00N C00X 1.480(5) . ?
C00O C00T 1.479(5) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.387(5) . ?
C00Q C00R 1.478(5) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.382(5) . ?
C00U H00U 0.9500 . ?
C00U C011 1.382(5) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.386(5) . ?
C00W H00W 0.9500 . ?
C00W C010 1.389(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.387(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.381(5) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
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 N00E C00Q Cl02 166.44(18) . . . . ?
Ni01 N00E C00Q C00R -10.5(4) . . . . ?
Ni01 N00F C00N Cl04 175.96(17) . . . . ?
Ni01 N00F C00N C00X -3.3(4) . . . . ?
Ni01 N00G C00O Cl07 166.07(18) . . . . ?
Ni01 N00G C00O C00T -9.7(4) . . . . ?
Ni01 N00H C00X Cl05 177.86(19) . . . . ?
Ni01 N00H C00X C00N -2.5(4) . . . . ?
Ni01 N00I C00R Cl06 -179.74(18) . . . . ?
Ni01 N00I C00R C00Q -1.3(4) . . . . ?
Ni01 N00J C00T Cl03 177.53(17) . . . . ?
Ni01 N00J C00T C00O -2.4(4) . . . . ?
Cl02 C00Q C00R Cl06 9.2(4) . . . . ?
Cl02 C00Q C00R N00I -169.3(2) . . . . ?
Cl04 C00N C00X Cl05 4.2(4) . . . . ?
Cl04 C00N C00X N00H -175.4(3) . . . . ?
Cl07 C00O C00T Cl03 12.2(4) . . . . ?
Cl07 C00O C00T N00J -167.8(2) . . . . ?
O008 N00I C00R Cl06 3.9(5) . . . . ?
O008 N00I C00R C00Q -177.7(3) . . . . ?
O009 N00G C00O Cl07 0.2(4) . . . . ?
O009 N00G C00O C00T -175.6(3) . . . . ?
O00A N00J C00T Cl03 2.7(4) . . . . ?
O00A N00J C00T C00O -177.3(3) . . . . ?
O00B N00E C00Q Cl02 0.3(4) . . . . ?
O00B N00E C00Q C00R -176.6(3) . . . . ?
O00C N00H C00X Cl05 3.8(5) . . . . ?
O00C N00H C00X C00N -176.6(3) . . . . ?
O00D N00F C00N Cl04 2.6(5) . . . . ?
O00D N00F C00N C00X -176.7(3) . . . . ?
N00E O00B B013 O00A -62.6(3) . . . . ?
N00E O00B B013 O00C 60.5(3) . . . . ?
N00E O00B B013 C00L 179.9(2) . . . . ?
N00E C00Q C00R Cl06 -173.7(2) . . . . ?
N00E C00Q C00R N00I 7.8(4) . . . . ?
N00F O00D B012 O008 63.1(3) . . . . ?
N00F O00D B012 O009 -59.6(3) . . . . ?
N00F O00D B012 C00K -179.5(2) . . . . ?
N00F C00N C00X Cl05 -176.5(3) . . . . ?
N00F C00N C00X N00H 3.9(4) . . . . ?
N00G O009 B012 O008 -64.0(3) . . . . ?
N00G O009 B012 O00D 59.2(3) . . . . ?
N00G O009 B012 C00K 177.9(2) . . . . ?
N00G C00O C00T Cl03 -171.9(2) . . . . ?
N00G C00O C00T N00J 8.1(4) . . . . ?
N00H O00C B013 O00A 63.7(3) . . . . ?
N00H O00C B013 O00B -59.5(3) . . . . ?
N00H O00C B013 C00L -178.4(2) . . . . ?
N00I O008 B012 O009 61.9(3) . . . . ?
N00I O008 B012 O00D -62.2(3) . . . . ?
N00I O008 B012 C00K -179.2(2) . . . . ?
N00J O00A B013 O00B 61.0(3) . . . . ?
N00J O00A B013 O00C -63.7(3) . . . . ?
N00J O00A B013 C00L 178.2(2) . . . . ?
C00K C00M C00U C011 0.7(5) . . . . ?
C00K C00V C00Z C011 0.7(5) . . . . ?
C00L C00P C00W C010 0.2(5) . . . . ?
C00L C00S C00Y C010 0.2(5) . . . . ?
C00M C00K C00V C00Z -1.0(5) . . . . ?
C00M C00K B012 O008 -100.1(3) . . . . ?
C00M C00K B012 O009 19.2(4) . . . . ?
C00M C00K B012 O00D 140.8(3) . . . . ?
C00M C00U C011 C00Z -1.0(5) . . . . ?
C00P C00L C00S C00Y -0.3(5) . . . . ?
C00P C00L B013 O00A -97.3(3) . . . . ?
C00P C00L B013 O00B 21.4(4) . . . . ?
C00P C00L B013 O00C 143.5(3) . . . . ?
C00P C00W C010 C00Y -0.3(5) . . . . ?
C00S C00L C00P C00W 0.1(5) . . . . ?
C00S C00L B013 O00A 80.0(4) . . . . ?
C00S C00L B013 O00B -161.2(3) . . . . ?
C00S C00L B013 O00C -39.1(4) . . . . ?
C00S C00Y C010 C00W 0.1(5) . . . . ?
C00V C00K C00M C00U 0.4(5) . . . . ?
C00V C00K B012 O008 78.9(4) . . . . ?
C00V C00K B012 O009 -161.8(3) . . . . ?
C00V C00K B012 O00D -40.2(4) . . . . ?
C00V C00Z C011 C00U 0.4(5) . . . . ?
B012 O008 N00I Ni01 1.5(3) . . . . ?
B012 O008 N00I C00R 177.5(3) . . . . ?
B012 O009 N00G Ni01 1.7(3) . . . . ?
B012 O009 N00G C00O 166.5(3) . . . . ?
B012 O00D N00F Ni01 -1.7(3) . . . . ?
B012 O00D N00F C00N 171.1(3) . . . . ?
B012 C00K C00M C00U 179.4(3) . . . . ?
B012 C00K C00V C00Z 179.9(3) . . . . ?
B013 O00A N00J Ni01 2.0(3) . . . . ?
B013 O00A N00J C00T 176.4(3) . . . . ?
B013 O00B N00E Ni01 0.1(3) . . . . ?
B013 O00B N00E C00Q 165.4(3) . . . . ?
B013 O00C N00H Ni01 -1.7(3) . . . . ?
B013 O00C N00H C00X 171.9(3) . . . . ?
B013 C00L C00P C00W 177.6(3) . . . . ?
B013 C00L C00S C00Y -177.7(3) . . . . ?
