#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:11:10 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709426.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_7709426
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 H16 B2 N6 Ni O6'
_chemical_formula_sum            'C18 H16 B2 N6 Ni O6'
_chemical_formula_weight         492.70
_chemical_name_systematic
(1,8-bis(phenyl)-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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-26
_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                90
_cell_angle_beta                 104.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.291(6)
_cell_length_b                   11.251(4)
_cell_length_c                   15.826(6)
_cell_measurement_reflns_used    1683
_cell_measurement_temperature    214.44
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      3.22
_cell_volume                     1946.5(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      214.44
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0838
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74735
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.598
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0766 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.8768.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             1008
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,4-dioxane, hexanes'
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0305
_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)+(0.0597P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3206
_reflns_number_total             3823
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02156g2.cif
_cod_data_source_block           jz124_0m_fullscan_a
_cod_depositor_comments
'Adding full bibliography for 7709423--7709427.cif.'
_cod_original_cell_volume        1946.6(16)
_cod_database_code               7709426
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.68419(2) 0.41513(2) 0.41576(2) 0.01420(10) Uani 1 1 d . . . . .
O002 O 0.91136(12) 0.29132(13) 0.51487(9) 0.0180(3) Uani 1 1 d . . . . .
O003 O 0.57056(13) 0.36802(13) 0.22711(9) 0.0192(3) Uani 1 1 d . . . . .
O004 O 0.89470(12) 0.50393(13) 0.55546(8) 0.0182(3) Uani 1 1 d . . . . .
O005 O 0.76709(13) 0.34895(13) 0.60350(9) 0.0196(3) Uani 1 1 d . . . . .
O006 O 0.42202(13) 0.40659(13) 0.31676(10) 0.0223(3) Uani 1 1 d . . . . .
O007 O 0.54099(13) 0.57390(13) 0.27559(9) 0.0204(3) Uani 1 1 d . . . . .
N008 N 0.82311(15) 0.29758(15) 0.43789(11) 0.0169(4) Uani 1 1 d . . . . .
N009 N 0.66929(15) 0.34574(15) 0.29658(11) 0.0178(4) Uani 1 1 d . . . . .
N00A N 0.66754(16) 0.36787(16) 0.53453(11) 0.0181(4) Uani 1 1 d . . . . .
N00B N 0.63161(16) 0.56809(15) 0.35172(11) 0.0183(4) Uani 1 1 d . . . . .
N00C N 0.81163(15) 0.53145(15) 0.47865(10) 0.0173(4) Uani 1 1 d . . . . .
N00D N 0.50491(16) 0.37835(16) 0.39310(11) 0.0187(4) Uani 1 1 d . . . . .
C00E C 0.99413(19) 0.35733(19) 0.67045(13) 0.0183(4) Uani 1 1 d . . . . .
C00F C 0.3755(2) 0.47823(19) 0.16069(14) 0.0212(5) Uani 1 1 d . . . . .
C00G C 0.70397(19) 0.65748(18) 0.37234(14) 0.0190(4) Uani 1 1 d . . . . .
H00G H 0.694672 0.728223 0.339746 0.023 Uiso 1 1 calc R U . . .
C00H C 0.74370(19) 0.26133(19) 0.29085(13) 0.0190(4) Uani 1 1 d . . . . .
H00H H 0.736717 0.215849 0.240016 0.023 Uiso 1 1 calc R U . . .
C00I C 1.0128(2) 0.2465(2) 0.71181(14) 0.0228(5) Uani 1 1 d . . . . .
H00I H 0.961665 0.182661 0.687850 0.027 Uiso 1 1 calc R U . . .
C00J C 0.1975(2) 0.5081(2) 0.00282(15) 0.0294(5) Uani 1 1 d . . . . .
H00J H 0.138542 0.516421 -0.050525 0.035 Uiso 1 1 calc R U . . .
C00K C 0.80287(19) 0.63871(18) 0.45184(14) 0.0189(4) Uani 1 1 d . . . . .
H00K H 0.854526 0.699918 0.480059 0.023 Uiso 1 1 calc R U . . .
C00L C 0.84050(19) 0.24259(18) 0.37095(13) 0.0183(4) Uani 1 1 d . . . . .
H00L H 0.909256 0.194492 0.373075 0.022 Uiso 1 1 calc R U . . .
C00M C 1.07305(19) 0.4494(2) 0.70845(13) 0.0209(5) Uani 1 1 d . . . . .
H00M H 1.062894 0.524953 0.682251 0.025 Uiso 1 1 calc R U . . .
C00N C 1.1052(2) 0.2283(2) 0.78756(15) 0.0260(5) Uani 1 1 d . . . . .
H00N H 1.115796 0.153072 0.814271 0.031 Uiso 1 1 calc R U . . .
C00O C 0.2528(2) 0.4514(2) 0.15316(15) 0.0262(5) Uani 1 1 d . . . . .
H00O H 0.228805 0.423742 0.202426 0.031 Uiso 1 1 calc R U . . .
C00P C 1.1659(2) 0.4324(2) 0.78370(14) 0.0254(5) Uani 1 1 d . . . . .
H00P H 1.217866 0.495712 0.807622 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.4052(2) 0.5244(2) 0.08675(14) 0.0274(5) Uani 1 1 d . . . . .
H00Q H 0.486712 0.545552 0.089853 0.033 Uiso 1 1 calc R U . . .
C00R C 0.3175(2) 0.5399(2) 0.00896(15) 0.0306(5) Uani 1 1 d . . . . .
H00R H 0.339626 0.572083 -0.039717 0.037 Uiso 1 1 calc R U . . .
C00S C 0.56182(19) 0.33067(19) 0.53962(13) 0.0197(4) Uani 1 1 d . . . . .
H00S H 0.547855 0.294894 0.589923 0.024 Uiso 1 1 calc R U . . .
C00T C 1.1815(2) 0.3218(2) 0.82334(14) 0.0252(5) Uani 1 1 d . . . . .
H00T H 1.243782 0.310107 0.874541 0.030 Uiso 1 1 calc R U . . .
C00U C 0.1645(2) 0.4646(2) 0.07432(15) 0.0294(5) Uani 1 1 d . . . . .
H00U H 0.082682 0.443673 0.070407 0.035 Uiso 1 1 calc R U . . .
C00V C 0.46508(19) 0.34938(19) 0.45947(13) 0.0209(5) Uani 1 1 d . . . . .
H00V H 0.381447 0.340906 0.456941 0.025 Uiso 1 1 calc R U . . .
B00W B 0.4806(2) 0.4558(2) 0.24833(15) 0.0194(5) Uani 1 1 d . . . . .
B00X B 0.8888(2) 0.3765(2) 0.58303(15) 0.0184(5) 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'
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
N009 Ni01 N008 77.68(7) . . ?
N009 Ni01 N00B 85.10(7) . . ?
N009 Ni01 N00C 126.73(7) . . ?
N00A Ni01 N008 85.10(7) . . ?
N00A Ni01 N009 140.42(8) . . ?
N00A Ni01 N00B 127.88(7) . . ?
N00A Ni01 N00C 86.11(7) . . ?
N00A Ni01 N00D 77.66(7) . . ?
N00B Ni01 N008 140.24(7) . . ?
N00B Ni01 N00C 77.12(7) . . ?
N00C Ni01 N008 84.94(8) . . ?
N00D Ni01 N008 127.01(7) . . ?
N00D Ni01 N009 84.75(7) . . ?
N00D Ni01 N00B 85.93(7) . . ?
N00D Ni01 N00C 141.77(7) . . ?
N008 O002 B00X 112.77(15) . . ?
N009 O003 B00W 113.28(15) . . ?
N00C O004 B00X 113.68(15) . . ?
N00A O005 B00X 113.73(15) . . ?
N00D O006 B00W 113.15(16) . . ?
N00B O007 B00W 113.18(15) . . ?
O002 N008 Ni01 123.38(12) . . ?
C00L N008 Ni01 116.51(14) . . ?
C00L N008 O002 118.82(17) . . ?
O003 N009 Ni01 122.61(12) . . ?
C00H N009 Ni01 116.78(14) . . ?
C00H N009 O003 119.35(17) . . ?
O005 N00A Ni01 122.38(12) . . ?
C00S N00A Ni01 116.79(14) . . ?
C00S N00A O005 119.18(17) . . ?
O007 N00B Ni01 122.98(12) . . ?
C00G N00B Ni01 116.95(15) . . ?
C00G N00B O007 118.18(17) . . ?
O004 N00C Ni01 122.45(13) . . ?
C00K N00C Ni01 117.67(14) . . ?
C00K N00C O004 119.17(17) . . ?
O006 N00D Ni01 123.10(13) . . ?
C00V N00D Ni01 116.74(15) . . ?
C00V N00D O006 118.64(17) . . ?
C00I C00E C00M 116.9(2) . . ?
C00I C00E B00X 121.18(19) . . ?
C00M C00E B00X 121.86(19) . . ?
C00O C00F C00Q 116.8(2) . . ?
C00O C00F B00W 123.0(2) . . ?
C00Q C00F B00W 120.18(19) . . ?
N00B C00G H00G 123.1 . . ?
N00B C00G C00K 113.73(18) . . ?
C00K C00G H00G 123.1 . . ?
N009 C00H H00H 123.1 . . ?
N009 C00H C00L 113.81(18) . . ?
C00L C00H H00H 123.1 . . ?
C00E C00I H00I 119.1 . . ?
C00N C00I C00E 121.8(2) . . ?
C00N C00I H00I 119.1 . . ?
C00R C00J H00J 120.0 . . ?
C00U C00J H00J 120.0 . . ?
C00U C00J C00R 120.0(2) . . ?
N00C C00K C00G 113.51(18) . . ?
N00C C00K H00K 123.2 . . ?
C00G C00K H00K 123.2 . . ?
N008 C00L C00H 114.15(18) . . ?
N008 C00L H00L 122.9 . . ?
C00H C00L H00L 122.9 . . ?
C00E C00M H00M 119.0 . . ?
C00P C00M C00E 121.9(2) . . ?
C00P C00M H00M 119.0 . . ?
C00I C00N H00N 120.2 . . ?
C00T C00N C00I 119.6(2) . . ?
C00T C00N H00N 120.2 . . ?
C00F C00O H00O 119.2 . . ?
C00F C00O C00U 121.7(2) . . ?
C00U C00O H00O 119.2 . . ?
C00M C00P H00P 120.2 . . ?
C00T C00P C00M 119.7(2) . . ?
C00T C00P H00P 120.2 . . ?
C00F C00Q H00Q 119.2 . . ?
C00R C00Q C00F 121.6(2) . . ?
C00R C00Q H00Q 119.2 . . ?
C00J C00R C00Q 120.1(2) . . ?
C00J C00R H00R 120.0 . . ?
C00Q C00R H00R 120.0 . . ?
N00A C00S H00S 123.2 . . ?
N00A C00S C00V 113.63(18) . . ?
C00V C00S H00S 123.2 . . ?
C00N C00T H00T 120.0 . . ?
C00P C00T C00N 120.1(2) . . ?
C00P C00T H00T 120.0 . . ?
C00J C00U C00O 119.7(2) . . ?
C00J C00U H00U 120.1 . . ?
C00O C00U H00U 120.1 . . ?
N00D C00V C00S 113.98(18) . . ?
N00D C00V H00V 123.0 . . ?
C00S C00V H00V 123.0 . . ?
O003 B00W C00F 107.66(17) . . ?
O006 B00W O003 111.05(18) . . ?
O006 B00W C00F 108.42(17) . . ?
O007 B00W O003 111.02(17) . . ?
O007 B00W O006 111.48(17) . . ?
O007 B00W C00F 107.02(18) . . ?
O002 B00X O005 110.23(17) . . ?
O002 B00X C00E 108.07(17) . . ?
O004 B00X O002 111.68(17) . . ?
O004 B00X O005 111.37(17) . . ?
O004 B00X C00E 107.59(17) . . ?
O005 B00X C00E 107.74(17) . . ?
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 N008 2.0143(18) . ?
Ni01 N009 2.0092(18) . ?
Ni01 N00A 2.0070(18) . ?
Ni01 N00B 2.0101(18) . ?
Ni01 N00C 2.0142(18) . ?
Ni01 N00D 2.009(2) . ?
O002 N008 1.369(2) . ?
O002 B00X 1.512(3) . ?
O003 N009 1.379(2) . ?
O003 B00W 1.513(3) . ?
O004 N00C 1.372(2) . ?
O004 B00X 1.505(3) . ?
O005 N00A 1.373(2) . ?
O005 B00X 1.520(3) . ?
O006 N00D 1.368(2) . ?
O006 B00W 1.509(3) . ?
O007 N00B 1.373(2) . ?
O007 B00W 1.507(3) . ?
N008 C00L 1.284(3) . ?
N009 C00H 1.286(3) . ?
N00A C00S 1.286(3) . ?
N00B C00G 1.285(3) . ?
N00C C00K 1.275(3) . ?
N00D C00V 1.284(3) . ?
C00E C00I 1.400(3) . ?
C00E C00M 1.400(3) . ?
C00E B00X 1.598(3) . ?
C00F C00O 1.394(3) . ?
C00F C00Q 1.396(3) . ?
C00F B00W 1.604(3) . ?
C00G H00G 0.9400 . ?
C00G C00K 1.474(3) . ?
C00H H00H 0.9400 . ?
C00H C00L 1.467(3) . ?
C00I H00I 0.9400 . ?
C00I C00N 1.393(3) . ?
C00J H00J 0.9400 . ?
C00J C00R 1.380(3) . ?
C00J C00U 1.368(3) . ?
C00K H00K 0.9400 . ?
C00L H00L 0.9400 . ?
C00M H00M 0.9400 . ?
C00M C00P 1.389(3) . ?
C00N H00N 0.9400 . ?
C00N C00T 1.388(3) . ?
C00O H00O 0.9400 . ?
C00O C00U 1.396(3) . ?
C00P H00P 0.9400 . ?
C00P C00T 1.385(3) . ?
C00Q H00Q 0.9400 . ?
C00Q C00R 1.384(3) . ?
C00R H00R 0.9400 . ?
C00S H00S 0.9400 . ?
C00S C00V 1.467(3) . ?
C00T H00T 0.9400 . ?
C00U H00U 0.9400 . ?
C00V H00V 0.9400 . ?
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 N008 C00L C00H -9.0(2) . . . . ?
Ni01 N009 C00H C00L -9.1(2) . . . . ?
Ni01 N00A C00S C00V -10.4(2) . . . . ?
Ni01 N00B C00G C00K -11.2(2) . . . . ?
Ni01 N00C C00K C00G -5.0(2) . . . . ?
Ni01 N00D C00V C00S -8.7(2) . . . . ?
O002 N008 C00L C00H -176.45(16) . . . . ?
O003 N009 C00H C00L -176.65(16) . . . . ?
O004 N00C C00K C00G -175.57(16) . . . . ?
O005 N00A C00S C00V -176.11(17) . . . . ?
O006 N00D C00V C00S -175.12(17) . . . . ?
O007 N00B C00G C00K -175.97(16) . . . . ?
N008 O002 B00X O004 -64.1(2) . . . . ?
N008 O002 B00X O005 60.3(2) . . . . ?
N008 O002 B00X C00E 177.78(15) . . . . ?
N009 O003 B00W O006 -64.5(2) . . . . ?
N009 O003 B00W O007 60.1(2) . . . . ?
N009 O003 B00W C00F 176.94(15) . . . . ?
N009 C00H C00L N008 11.9(3) . . . . ?
N00A O005 B00X O002 -65.4(2) . . . . ?
N00A O005 B00X O004 59.1(2) . . . . ?
N00A O005 B00X C00E 176.88(16) . . . . ?
N00A C00S C00V N00D 12.5(3) . . . . ?
N00B O007 B00W O003 -64.3(2) . . . . ?
N00B O007 B00W O006 60.0(2) . . . . ?
N00B O007 B00W C00F 178.44(15) . . . . ?
N00B C00G C00K N00C 10.5(3) . . . . ?
N00C O004 B00X O002 59.1(2) . . . . ?
N00C O004 B00X O005 -64.6(2) . . . . ?
N00C O004 B00X C00E 177.50(14) . . . . ?
N00D O006 B00W O003 58.7(2) . . . . ?
N00D O006 B00W O007 -65.7(2) . . . . ?
N00D O006 B00W C00F 176.79(16) . . . . ?
C00E C00I C00N C00T -0.2(3) . . . . ?
C00E C00M C00P C00T -0.4(3) . . . . ?
C00F C00O C00U C00J -1.9(4) . . . . ?
C00F C00Q C00R C00J -0.8(4) . . . . ?
C00I C00E C00M C00P 0.0(3) . . . . ?
C00I C00E B00X O002 -58.5(2) . . . . ?
C00I C00E B00X O004 -179.28(17) . . . . ?
C00I C00E B00X O005 60.5(2) . . . . ?
C00I C00N C00T C00P -0.2(3) . . . . ?
C00M C00E C00I C00N 0.3(3) . . . . ?
C00M C00E B00X O002 120.4(2) . . . . ?
C00M C00E B00X O004 -0.3(3) . . . . ?
C00M C00E B00X O005 -120.5(2) . . . . ?
C00M C00P C00T C00N 0.5(3) . . . . ?
C00O C00F C00Q C00R -1.7(3) . . . . ?
C00O C00F B00W O003 118.6(2) . . . . ?
C00O C00F B00W O006 -1.6(3) . . . . ?
C00O C00F B00W O007 -122.0(2) . . . . ?
C00Q C00F C00O C00U 3.0(3) . . . . ?
C00Q C00F B00W O003 -60.1(3) . . . . ?
C00Q C00F B00W O006 179.69(19) . . . . ?
C00Q C00F B00W O007 59.3(3) . . . . ?
C00R C00J C00U C00O -0.6(4) . . . . ?
C00U C00J C00R C00Q 1.9(4) . . . . ?
B00W O003 N009 Ni01 4.0(2) . . . . ?
B00W O003 N009 C00H 170.77(18) . . . . ?
B00W O006 N00D Ni01 6.2(2) . . . . ?
B00W O006 N00D C00V 171.67(19) . . . . ?
B00W O007 N00B Ni01 3.4(2) . . . . ?
B00W O007 N00B C00G 167.24(18) . . . . ?
B00W C00F C00O C00U -175.7(2) . . . . ?
B00W C00F C00Q C00R 177.1(2) . . . . ?
B00X O002 N008 Ni01 3.6(2) . . . . ?
B00X O002 N008 C00L 170.14(18) . . . . ?
B00X O004 N00C Ni01 5.4(2) . . . . ?
B00X O004 N00C C00K 175.47(17) . . . . ?
B00X O005 N00A Ni01 4.5(2) . . . . ?
B00X O005 N00A C00S 169.43(19) . . . . ?
B00X C00E C00I C00N 179.31(19) . . . . ?
B00X C00E C00M C00P -179.01(19) . . . . ?
