#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:37:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180148 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/45/7104519.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_7104519
loop_
_publ_author_name
'Xu, Ling'
'Yan, Shihai'
'Choi, Eun-Young'
'Lee, Jin Yong'
'Kwon, Young-Uk'
_publ_section_title
;
 Product control by halide ions of ionic liquids in the ionothermal
 syntheses of Ni-(H)BTC metal-organic frameworks.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3431
_journal_page_last               3433
_journal_paper_doi               10.1039/b902223f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C50 H42 N4 Ni3 O26'
_chemical_formula_weight         1291.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7110(9)
_cell_length_b                   13.7963(12)
_cell_length_c                   18.7511(16)
_cell_measurement_reflns_used    5320
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.19
_cell_volume                     2742.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19663
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.813
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0008(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   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1050P)²+4.1254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                4365
_reflns_number_total             6684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902223f.txt
_cod_data_source_block           14a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7104519
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.39800(3) 0.26770(2) 0.524110(17) 0.01200(8) Uani 1 1 d . . .
Ni2 Ni 0.5000 0.5000 0.5000 0.01204(11) Uani 1 2 d S . .
C11 C 0.4095(3) 0.1353(2) 0.33316(14) 0.0180(7) Uani 1 1 d . . .
C12 C 0.4163(3) 0.1461(2) 0.25982(15) 0.0200(7) Uani 1 1 d . . .
H12A H 0.3854 0.2037 0.2358 0.024 Uiso 1 1 calc R . .
C13 C 0.4676(3) 0.0736(2) 0.22147(14) 0.0194(7) Uani 1 1 d . . .
C14 C 0.5185(3) -0.0091(2) 0.25747(15) 0.0220(7) Uani 1 1 d . . .
H14A H 0.5541 -0.0588 0.2317 0.026 Uiso 1 1 calc R . .
C15 C 0.5170(3) -0.0185(2) 0.33119(16) 0.0234(7) Uani 1 1 d . . .
C16 C 0.4576(3) 0.0530(2) 0.36822(15) 0.0200(7) Uani 1 1 d . . .
H16A H 0.4508 0.0442 0.4178 0.024 Uiso 1 1 calc R . .
C17 C 0.3558(3) 0.2173(2) 0.37298(14) 0.0173(7) Uani 1 1 d . . .
C18 C 0.4706(3) 0.0853(2) 0.14124(14) 0.0170(6) Uani 1 1 d . . .
C19 C 0.5837(3) -0.1001(2) 0.37268(15) 0.0217(7) Uani 1 1 d . . .
O11 O 0.31788(17) 0.19516(14) 0.43240(10) 0.0170(5) Uani 1 1 d . . .
O12 O 0.3545(2) 0.30043(16) 0.34731(11) 0.0282(6) Uani 1 1 d . . .
O13 O 0.47010(18) 0.17183(15) 0.11897(10) 0.0197(5) Uani 1 1 d . . .
O14 O 0.47321(18) 0.00972(14) 0.10483(10) 0.0191(5) Uani 1 1 d . . .
O15 O 0.6810(2) -0.13383(17) 0.34414(11) 0.0291(6) Uani 1 1 d . . .
O16 O 0.55058(17) -0.13233(14) 0.42758(10) 0.0186(5) Uani 1 1 d . . .
C21 C 0.7791(3) 0.2669(2) 0.52681(17) 0.0231(7) Uani 1 1 d . . .
C22 C 0.8945(2) 0.3119(2) 0.52929(17) 0.0231(7) Uani 1 1 d . . .
H22A H 0.8978 0.3796 0.5206 0.028 Uiso 1 1 calc R . .
C23 C 1.0077(3) 0.2591(2) 0.54456(18) 0.0257(8) Uani 1 1 d . . .
C24 C 1.0023(3) 0.1597(2) 0.55842(17) 0.0226(7) Uani 1 1 d . . .
H24A H 1.0779 0.1237 0.5704 0.027 Uiso 1 1 calc R . .
C25 C 0.8863(3) 0.1140(2) 0.55468(17) 0.0237(7) Uani 1 1 d . . .
C26 C 0.7755(3) 0.1669(2) 0.53881(17) 0.0253(8) Uani 1 1 d . . .
H26A H 0.6964 0.1349 0.5361 0.030 Uiso 1 1 calc R . .
C27 C 0.6553(2) 0.3182(2) 0.50907(15) 0.0183(7) Uani 1 1 d . . .
C28 C 1.1309(2) 0.3071(2) 0.53925(16) 0.0212(7) Uani 1 1 d . . .
C29 C 0.8791(3) 0.0064(2) 0.56658(19) 0.0264(8) Uani 1 1 d . . .
O21 O 0.56319(17) 0.26484(14) 0.48572(10) 0.0164(5) Uani 1 1 d . . .
O22 O 0.65313(17) 0.40802(14) 0.51853(11) 0.0193(5) Uani 1 1 d . . .
O23 O 1.1319(2) 0.39016(18) 0.51226(17) 0.0486(8) Uani 1 1 d . . .
O24 O 1.23001(17) 0.25869(14) 0.56147(10) 0.0181(5) Uani 1 1 d . . .
O25 O 0.9618(2) -0.04061(18) 0.59863(16) 0.0446(8) Uani 1 1 d . . .
O26 O 0.7684(2) -0.02895(16) 0.53509(14) 0.0323(6) Uani 1 1 d . . .
N1 N 1.1944(4) 0.7519(4) 0.6475(3) 0.0888(17) Uani 1 1 d . . .
N2 N 1.0916(6) 0.6264(5) 0.6476(3) 0.1117(17) Uani 1 1 d U . .
C1 C 1.0774(7) 0.7359(5) 0.6447(3) 0.0908(17) Uani 1 1 d U . .
H1A H 1.0063 0.7776 0.6418 0.109 Uiso 1 1 calc R . .
C3 C 1.2010(8) 0.6047(7) 0.6470(4) 0.132(2) Uani 1 1 d U . .
H3A H 1.2282 0.5395 0.6439 0.158 Uiso 1 1 calc R . .
C4 C 1.2519(6) 0.8504(6) 0.6450(4) 0.124(3) Uani 1 1 d . . .
H4A H 1.1856 0.8997 0.6426 0.185 Uiso 1 1 calc R . .
H4B H 1.2947 0.8555 0.6023 0.185 Uiso 1 1 calc R . .
H4C H 1.3131 0.8605 0.6884 0.185 Uiso 1 1 calc R . .
C5 C 0.9887(17) 0.5711(15) 0.6488(10) 0.344(3) Uani 1 1 d U . .
H5A H 0.9941 0.5225 0.6105 0.412 Uiso 1 1 calc R . .
H5B H 0.9179 0.6142 0.6297 0.412 Uiso 1 1 calc R . .
C6 C 0.9407(10) 0.5168(11) 0.7049(9) 0.278(3) Uani 1 1 d DU . .
H6A H 0.9309 0.5606 0.7456 0.334 Uiso 1 1 calc R . .
H6B H 1.0017 0.4655 0.7229 0.334 Uiso 1 1 calc R . .
C7 C 0.8100(9) 0.4695(9) 0.6760(7) 0.196(4) Uani 1 1 d DU . .
H7A H 0.7793 0.4331 0.7149 0.294 Uiso 1 1 calc R . .
H7B H 0.8199 0.4254 0.6362 0.294 Uiso 1 1 calc R . .
H7C H 0.7492 0.5203 0.6589 0.294 Uiso 1 1 calc R . .
C2 C 1.2748(9) 0.6744(7) 0.6509(5) 0.147(2) Uani 1 1 d U . .
H2A H 1.3642 0.6741 0.6552 0.176 Uiso 1 1 calc R . .
O1W O 0.35831(17) 0.39703(13) 0.46977(10) 0.0152(4) Uani 1 1 d U . .
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'
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
O21 Ni1 O13 94.46(8) . 4_566 ?
O21 Ni1 O24 175.29(8) . 1_455 ?
O13 Ni1 O24 88.18(8) 4_566 1_455 ?
O21 Ni1 O11 88.58(8) . . ?
O13 Ni1 O11 174.57(8) 4_566 . ?
O24 Ni1 O11 88.49(8) 1_455 . ?
O21 Ni1 O1W 88.30(8) . . ?
O13 Ni1 O1W 95.96(8) 4_566 . ?
O24 Ni1 O1W 95.32(8) 1_455 . ?
O11 Ni1 O1W 88.62(7) . . ?
O21 Ni1 O16 86.95(8) . 3_656 ?
O13 Ni1 O16 86.77(8) 4_566 3_656 ?
O24 Ni1 O16 89.30(8) 1_455 3_656 ?
O11 Ni1 O16 88.90(7) . 3_656 ?
O1W Ni1 O16 174.69(8) . 3_656 ?
O14 Ni2 O14 180.000(1) 4_566 2_655 ?
O14 Ni2 O22 90.83(8) 4_566 . ?
O14 Ni2 O22 89.17(8) 2_655 . ?
O14 Ni2 O22 89.17(8) 4_566 3_666 ?
O14 Ni2 O22 90.83(8) 2_655 3_666 ?
O22 Ni2 O22 180.0 . 3_666 ?
O14 Ni2 O1W 88.82(7) 4_566 3_666 ?
O14 Ni2 O1W 91.18(7) 2_655 3_666 ?
O22 Ni2 O1W 81.01(7) . 3_666 ?
O22 Ni2 O1W 98.99(7) 3_666 3_666 ?
O14 Ni2 O1W 91.18(7) 4_566 . ?
O14 Ni2 O1W 88.82(7) 2_655 . ?
O22 Ni2 O1W 98.99(7) . . ?
O22 Ni2 O1W 81.01(7) 3_666 . ?
O1W Ni2 O1W 180.0 3_666 . ?
C16 C11 C12 119.4(3) . . ?
C16 C11 C17 121.6(2) . . ?
C12 C11 C17 118.9(2) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 C18 120.1(2) . . ?
C14 C13 C18 120.3(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 C19 121.1(3) . . ?
C16 C15 C19 119.2(3) . . ?
C11 C16 C15 120.5(3) . . ?
C11 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
O12 C17 O11 124.9(3) . . ?
O12 C17 C11 118.9(2) . . ?
O11 C17 C11 116.2(2) . . ?
O14 C18 O13 127.4(2) . . ?
O14 C18 C13 117.3(2) . . ?
O13 C18 C13 115.4(2) . . ?
O16 C19 O15 123.7(3) . . ?
O16 C19 C15 122.7(3) . . ?
O15 C19 C15 113.6(3) . . ?
C17 O11 Ni1 117.64(17) . . ?
C18 O13 Ni1 131.68(17) . 4_565 ?
C18 O14 Ni2 126.97(18) . 2_645 ?
C19 O16 Ni1 126.44(19) . 3_656 ?
C22 C21 C26 118.9(3) . . ?
C22 C21 C27 123.8(3) . . ?
C26 C21 C27 117.3(2) . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 C28 120.5(3) . . ?
C22 C23 C28 120.0(3) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 C29 120.4(3) . . ?
C26 C25 C29 119.3(3) . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26A 119.7 . . ?
C21 C26 H26A 119.7 . . ?
O22 C27 O21 126.8(2) . . ?
O22 C27 C21 118.0(2) . . ?
O21 C27 C21 115.2(2) . . ?
O23 C28 O24 123.9(3) . . ?
O23 C28 C23 119.4(2) . . ?
O24 C28 C23 116.7(3) . . ?
O25 C29 O26 125.0(3) . . ?
O25 C29 C25 124.2(3) . . ?
O26 C29 C25 110.8(2) . . ?
C27 O21 Ni1 123.53(18) . . ?
C27 O22 Ni2 127.94(17) . . ?
C28 O24 Ni1 126.50(19) . 1_655 ?
C1 N1 C2 118.6(7) . . ?
C1 N1 C4 124.5(6) . . ?
C2 N1 C4 116.9(6) . . ?
C3 N2 C5 131.1(11) . . ?
C3 N2 C1 109.7(7) . . ?
C5 N2 C1 119.2(10) . . ?
N1 C1 N2 94.5(6) . . ?
N1 C1 H1A 132.8 . . ?
N2 C1 H1A 132.8 . . ?
N2 C3 C2 114.7(10) . . ?
N2 C3 H3A 122.7 . . ?
C2 C3 H3A 122.7 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 133.2(15) . . ?
N2 C5 H5A 103.9 . . ?
C6 C5 H5A 103.9 . . ?
N2 C5 H5B 103.9 . . ?
C6 C5 H5B 103.9 . . ?
H5A C5 H5B 105.4 . . ?
C5 C6 C7 110.9(13) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C2 N1 102.2(8) . . ?
C3 C2 H2A 128.9 . . ?
N1 C2 H2A 128.9 . . ?
Ni1 O1W Ni2 111.16(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O21 2.003(2) . ?
Ni1 O13 2.0165(19) 4_566 ?
Ni1 O24 2.0252(19) 1_455 ?
Ni1 O11 2.0679(18) . ?
Ni1 O1W 2.0687(19) . ?
Ni1 O16 2.1143(19) 3_656 ?
Ni2 O14 2.0309(19) 4_566 ?
Ni2 O14 2.0309(19) 2_655 ?
Ni2 O22 2.0639(19) . ?
Ni2 O22 2.0639(19) 3_666 ?
Ni2 O1W 2.0972(18) 3_666 ?
Ni2 O1W 2.0972(18) . ?
C11 C16 1.376(4) . ?
C11 C12 1.395(4) . ?
C11 C17 1.513(4) . ?
C12 C13 1.389(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.396(4) . ?
C13 C18 1.518(4) . ?
C14 C15 1.391(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.408(4) . ?
C15 C19 1.493(4) . ?
C16 H16A 0.9500 . ?
C17 O12 1.243(4) . ?
C17 O11 1.276(3) . ?
C18 O14 1.249(3) . ?
C18 O13 1.264(3) . ?
C19 O16 1.219(4) . ?
C19 O15 1.321(4) . ?
O13 Ni1 2.0165(19) 4_565 ?
O14 Ni2 2.0309(19) 2_645 ?
O16 Ni1 2.1143(19) 3_656 ?
C21 C22 1.379(4) . ?
C21 C26 1.399(4) . ?
C21 C27 1.498(4) . ?
C22 C23 1.408(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.398(4) . ?
C23 C28 1.493(4) . ?
C24 C25 1.386(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.390(4) . ?
C25 C29 1.504(4) . ?
C26 H26A 0.9500 . ?
C27 O22 1.253(3) . ?
C27 O21 1.259(3) . ?
C28 O23 1.253(4) . ?
C28 O24 1.273(3) . ?
C29 O25 1.190(4) . ?
C29 O26 1.340(4) . ?
O24 Ni1 2.0252(19) 1_655 ?
N1 C1 1.265(8) . ?
N1 C2 1.369(11) . ?
N1 C4 1.496(9) . ?
N2 C3 1.211(10) . ?
N2 C5 1.343(19) . ?
N2 C1 1.520(9) . ?
C1 H1A 0.9500 . ?
C3 C2 1.240(13) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.44(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.570(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2A 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
C16 C11 C12 C13 1.9(4) . . . . ?
C17 C11 C12 C13 178.4(3) . . . . ?
C11 C12 C13 C14 -3.1(4) . . . . ?
C11 C12 C13 C18 178.1(3) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C18 C13 C14 C15 179.0(3) . . . . ?
C13 C14 C15 C16 3.6(5) . . . . ?
C13 C14 C15 C19 -172.8(3) . . . . ?
C12 C11 C16 C15 2.1(4) . . . . ?
C17 C11 C16 C15 -174.4(3) . . . . ?
C14 C15 C16 C11 -4.8(4) . . . . ?
C19 C15 C16 C11 171.7(3) . . . . ?
C16 C11 C17 O12 155.1(3) . . . . ?
C12 C11 C17 O12 -21.3(4) . . . . ?
C16 C11 C17 O11 -23.1(4) . . . . ?
C12 C11 C17 O11 160.4(3) . . . . ?
C12 C13 C18 O14 -154.7(3) . . . . ?
C14 C13 C18 O14 26.6(4) . . . . ?
C12 C13 C18 O13 25.3(4) . . . . ?
C14 C13 C18 O13 -153.4(3) . . . . ?
C14 C15 C19 O16 -152.6(3) . . . . ?
C16 C15 C19 O16 30.9(4) . . . . ?
C14 C15 C19 O15 27.2(4) . . . . ?
C16 C15 C19 O15 -149.3(3) . . . . ?
O12 C17 O11 Ni1 -55.8(3) . . . . ?
C11 C17 O11 Ni1 122.4(2) . . . . ?
O21 Ni1 O11 C17 -37.30(19) . . . . ?
O13 Ni1 O11 C17 -161.5(8) 4_566 . . . ?
O24 Ni1 O11 C17 146.4(2) 1_455 . . . ?
O1W Ni1 O11 C17 51.03(19) . . . . ?
O16 Ni1 O11 C17 -124.3(2) 3_656 . . . ?
O14 C18 O13 Ni1 31.7(4) . . . 4_565 ?
C13 C18 O13 Ni1 -148.29(19) . . . 4_565 ?
O13 C18 O14 Ni2 8.4(4) . . . 2_645 ?
C13 C18 O14 Ni2 -171.58(17) . . . 2_645 ?
O15 C19 O16 Ni1 -17.3(4) . . . 3_656 ?
C15 C19 O16 Ni1 162.5(2) . . . 3_656 ?
C26 C21 C22 C23 -0.9(5) . . . . ?
C27 C21 C22 C23 -178.4(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C21 C22 C23 C28 173.5(3) . . . . ?
C22 C23 C24 C25 2.1(5) . . . . ?
C28 C23 C24 C25 -172.3(3) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C23 C24 C25 C29 177.6(3) . . . . ?
C24 C25 C26 C21 -0.4(5) . . . . ?
C29 C25 C26 C21 -179.4(3) . . . . ?
C22 C21 C26 C25 1.5(5) . . . . ?
C27 C21 C26 C25 179.2(3) . . . . ?
C22 C21 C27 O22 -22.7(5) . . . . ?
C26 C21 C27 O22 159.7(3) . . . . ?
C22 C21 C27 O21 157.2(3) . . . . ?
C26 C21 C27 O21 -20.4(4) . . . . ?
C24 C23 C28 O23 165.1(3) . . . . ?
C22 C23 C28 O23 -9.3(5) . . . . ?
C24 C23 C28 O24 -13.3(5) . . . . ?
C22 C23 C28 O24 172.4(3) . . . . ?
C24 C25 C29 O25 22.3(5) . . . . ?
C26 C25 C29 O25 -158.7(4) . . . . ?
C24 C25 C29 O26 -156.5(3) . . . . ?
C26 C25 C29 O26 22.5(4) . . . . ?
O22 C27 O21 Ni1 -49.2(4) . . . . ?
C21 C27 O21 Ni1 130.8(2) . . . . ?
O13 Ni1 O21 C27 -21.2(2) 4_566 . . . ?
O24 Ni1 O21 C27 -145.1(9) 1_455 . . . ?
O11 Ni1 O21 C27 163.3(2) . . . . ?
O1W Ni1 O21 C27 74.7(2) . . . . ?
O16 Ni1 O21 C27 -107.7(2) 3_656 . . . ?
O21 C27 O22 Ni2 0.3(4) . . . . ?
C21 C27 O22 Ni2 -179.82(19) . . . . ?
O14 Ni2 O22 C27 95.2(2) 4_566 . . . ?
O14 Ni2 O22 C27 -84.8(2) 2_655 . . . ?
O22 Ni2 O22 C27 -139(100) 3_666 . . . ?
O1W Ni2 O22 C27 -176.2(2) 3_666 . . . ?
O1W Ni2 O22 C27 3.8(2) . . . . ?
O23 C28 O24 Ni1 -28.5(4) . . . 1_655 ?
C23 C28 O24 Ni1 149.8(2) . . . 1_655 ?
C2 N1 C1 N2 0.5(8) . . . . ?
C4 N1 C1 N2 178.4(6) . . . . ?
C3 N2 C1 N1 -3.8(7) . . . . ?
C5 N2 C1 N1 177.5(11) . . . . ?
C5 N2 C3 C2 -175.2(13) . . . . ?
C1 N2 C3 C2 6.2(10) . . . . ?
C3 N2 C5 C6 77(3) . . . . ?
C1 N2 C5 C6 -105(2) . . . . ?
N2 C5 C6 C7 176.8(18) . . . . ?
N2 C3 C2 N1 -5.5(11) . . . . ?
C1 N1 C2 C3 2.8(10) . . . . ?
C4 N1 C2 C3 -175.3(7) . . . . ?
O21 Ni1 O1W Ni2 -56.02(9) . . . . ?
O13 Ni1 O1W Ni2 38.30(10) 4_566 . . . ?
O24 Ni1 O1W Ni2 127.01(9) 1_455 . . . ?
O11 Ni1 O1W Ni2 -144.63(9) . . . . ?
O16 Ni1 O1W Ni2 -82.5(8) 3_656 . . . ?
O14 Ni2 O1W Ni1 -58.03(10) 4_566 . . . ?
O14 Ni2 O1W Ni1 121.97(10) 2_655 . . . ?
O22 Ni2 O1W Ni1 33.00(10) . . . . ?
O22 Ni2 O1W Ni1 -147.00(10) 3_666 . . . ?
O1W Ni2 O1W Ni1 -91(100) 3_666 . . . ?
