#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:37:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218246.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_7218246
loop_
_publ_author_name
'Zhang, Hang'
'Jiang, Wei'
'Yang, Jin'
'Liu, Ying-Ying'
'Song, Shuyan'
'Ma, Jian-Fang'
_publ_section_title
;
 Four coordination polymers constructed by a novel octacarboxylate
 functionalized calix[4]arene ligand: syntheses, structures, and
 photoluminescence property
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9939
_journal_paper_doi               10.1039/C4CE01581A
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C54 H82 N2 Ni4 O39'
_chemical_formula_sum            'C54 H82 N2 Ni4 O39'
_chemical_formula_weight         1618.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.7190(7)
_cell_length_b                   16.7190(7)
_cell_length_c                   24.5980(10)
_cell_measurement_reflns_used    5420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1668
_cell_measurement_theta_min      2.8640
_cell_volume                     5954.6(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_correction_T_min  0.8066
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         9390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0746
_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)+(0.1343P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2379
_reflns_number_gt                5706
_reflns_number_total             9390
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce01581a2.cif
_cod_data_source_block           Compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218244--7218247.cif.
;
_cod_database_code               7218246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -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
Ni1 Ni 0.40810(7) 0.68558(6) 0.75050(4) 0.0406(2) Uani 1 1 d .
Ni2 Ni 0.49459(7) 1.25632(7) 0.46877(4) 0.0438(3) Uani 1 1 d .
C1 C 1.0462(6) 0.8292(7) 0.5599(4) 0.070(3) Uani 1 1 d .
H1A H 1.1007 0.8331 0.5445 0.105 Uiso 1 1 calc R
H1B H 1.0517 0.8331 0.5988 0.105 Uiso 1 1 calc R
H1C H 1.0389 0.8791 0.5465 0.105 Uiso 1 1 calc R
C2 C 0.9621(5) 0.7374(6) 0.5440(3) 0.0441(17) Uani 1 1 d .
H2 H 0.9706 0.6884 0.5598 0.053 Uiso 1 1 calc R
C3 C 0.8726(5) 0.7259(5) 0.5671(3) 0.0367(14) Uani 1 1 d .
C4 C 0.7877(5) 0.6416(5) 0.5583(3) 0.0411(16) Uani 1 1 d .
C5 C 0.7052(5) 0.6261(5) 0.5793(3) 0.0420(16) Uani 1 1 d .
H5 H 0.6514 0.5699 0.5736 0.050 Uiso 1 1 calc R
C6 C 0.7031(5) 0.6961(4) 0.6095(3) 0.0347(14) Uani 1 1 d .
C7 C 0.7832(5) 0.7817(5) 0.6169(3) 0.0342(14) Uani 1 1 d .
C8 C 0.8651(5) 0.7917(5) 0.5960(2) 0.0354(14) Uani 1 1 d .
H8 H 0.9190 0.8475 0.6022 0.043 Uiso 1 1 calc R
C9 C 0.7306(6) 0.5304(5) 0.4874(3) 0.0496(18) Uani 1 1 d .
H9A H 0.7630 0.5348 0.4538 0.060 Uiso 1 1 calc R
H9B H 0.6960 0.5622 0.4820 0.060 Uiso 1 1 calc R
C10 C 0.6640(6) 0.4299(5) 0.4997(3) 0.0463(18) Uani 1 1 d .
C11 C 0.5445(5) 0.5966(5) 0.6326(3) 0.0405(15) Uani 1 1 d .
H11A H 0.5611 0.5518 0.6452 0.049 Uiso 1 1 calc R
H11B H 0.5216 0.5805 0.5957 0.049 Uiso 1 1 calc R
C12 C 0.4687(5) 0.5927(5) 0.6689(3) 0.0397(15) Uani 1 1 d .
C13 C 0.7787(5) 0.8602(5) 0.6455(3) 0.0376(15) Uani 1 1 d .
H13 H 0.7341 0.8321 0.6752 0.045 Uiso 1 1 calc R
C14 C 0.8690(6) 0.9306(6) 0.6714(4) 0.057(2) Uani 1 1 d .
H14A H 0.8613 0.9778 0.6886 0.085 Uiso 1 1 calc R
H14B H 0.9158 0.9579 0.6439 0.085 Uiso 1 1 calc R
H14C H 0.8871 0.9007 0.6980 0.085 Uiso 1 1 calc R
C15 C 0.7416(5) 0.9074(4) 0.6083(3) 0.0341(14) Uani 1 1 d .
C16 C 0.6981(5) 0.9503(5) 0.6297(3) 0.0388(16) Uani 1 1 d .
C17 C 0.6674(6) 0.9983(5) 0.5977(3) 0.0457(18) Uani 1 1 d .
H17 H 0.6388 1.0277 0.6138 0.055 Uiso 1 1 calc R
C18 C 0.6794(5) 1.0024(5) 0.5419(3) 0.0415(17) Uani 1 1 d .
C19 C 0.7240(5) 0.9569(5) 0.5179(3) 0.0373(15) Uani 1 1 d .
C20 C 0.7530(5) 0.9118(5) 0.5519(3) 0.0373(15) Uani 1 1 d .
H20 H 0.7822 0.8823 0.5366 0.045 Uiso 1 1 calc R
C21 C 0.5984(6) 0.8820(6) 0.7023(3) 0.0491(18) Uani 1 1 d .
H21A H 0.5837 0.8244 0.6846 0.059 Uiso 1 1 calc R
H21B H 0.5526 0.8983 0.6915 0.059 Uiso 1 1 calc R
C22 C 0.5965(6) 0.8701(5) 0.7644(3) 0.0467(18) Uani 1 1 d .
C23 C 0.6090(7) 1.0934(6) 0.5304(3) 0.056(2) Uani 1 1 d .
H23A H 0.6492 1.1345 0.5586 0.068 Uiso 1 1 calc R
H23B H 0.5511 1.0492 0.5474 0.068 Uiso 1 1 calc R
C24 C 0.5913(6) 1.1483(6) 0.4890(3) 0.0489(18) Uani 1 1 d .
C25 C 0.3249(7) 0.7589(6) 0.6715(4) 0.060(2) Uani 1 1 d .
H25 H 0.2820 0.7427 0.6994 0.072 Uiso 1 1 calc R
C26 C 0.3707(11) 0.8133(11) 0.5812(5) 0.118(5) Uani 1 1 d .
H26A H 0.3516 0.8391 0.5526 0.177 Uiso 1 1 calc R
H26B H 0.3666 0.7569 0.5689 0.177 Uiso 1 1 calc R
H26C H 0.4333 0.8564 0.5912 0.177 Uiso 1 1 calc R
C27 C 0.2353(9) 0.8091(9) 0.6220(5) 0.095(4) Uani 1 1 d .
H27A H 0.2381 0.8359 0.5870 0.142 Uiso 1 1 calc R
H27B H 0.2375 0.8501 0.6500 0.142 Uiso 1 1 calc R
H27C H 0.1788 0.7511 0.6249 0.142 Uiso 1 1 calc R
N1 N 0.3114(6) 0.7945(6) 0.6278(3) 0.068(2) Uani 1 1 d .
O1 O 0.7960(4) 0.5750(3) 0.5294(2) 0.0518(13) Uani 1 1 d .
O2 O 0.6739(4) 0.3996(4) 0.5441(2) 0.0544(13) Uani 1 1 d .
O3 O 0.6041(4) 0.3871(4) 0.4630(2) 0.0522(13) Uani 1 1 d .
O4 O 0.6244(3) 0.6864(3) 0.6330(2) 0.0419(11) Uani 1 1 d .
O5 O 0.3894(3) 0.5259(4) 0.6621(2) 0.0494(12) Uani 1 1 d .
O6 O 0.4907(3) 0.6544(3) 0.7051(2) 0.0429(11) Uani 1 1 d .
O7 O 0.6860(4) 0.9513(3) 0.68646(19) 0.0423(11) Uani 1 1 d .
O8 O 0.6562(6) 0.9286(5) 0.7919(2) 0.088(2) Uani 1 1 d .
O9 O 0.5243(4) 0.8007(3) 0.78392(18) 0.0440(12) Uani 1 1 d .
O10 O 0.6504(4) 1.0458(4) 0.5069(2) 0.0547(14) Uani 1 1 d .
O11 O 0.5959(6) 1.1354(6) 0.4403(2) 0.093(3) Uani 1 1 d .
O12 O 0.5698(4) 1.2046(3) 0.50804(19) 0.0461(12) Uani 1 1 d .
O13 O 0.3911(4) 0.7449(4) 0.6788(2) 0.0590(15) Uani 1 1 d .
O1W O 0.4223(5) 1.3096(5) 0.4305(2) 0.0675(17) Uani 1 1 d .
O2W O 0.5354(5) 1.2348(5) 0.3913(2) 0.0642(16) Uani 1 1 d .
O3W O 0.2863(4) 0.5651(4) 0.7332(3) 0.0620(15) Uani 1 1 d .
O4W O 0.3856(5) 1.1237(5) 0.4662(3) 0.0756(18) Uani 1 1 d .
O5W O 0.3452(8) 1.0327(8) 0.5691(5) 0.151(4) Uani 1 1 d .
O6W O 0.4942(7) 0.4942(7) 0.5000 0.090(3) Uani 1 2 d S
O7W O 0.1146(14) 0.5883(8) 0.7475(7) 0.247(10) 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'
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
O6 Ni1 O2 173.9(2) . 5_666
O6 Ni1 O3W 95.8(2) . .
O2 Ni1 O3W 85.4(2) 5_666 .
O6 Ni1 O9 90.80(19) . .
O2 Ni1 O9 89.0(2) 5_666 .
O3W Ni1 O9 168.8(2) . .
O6 Ni1 O13 86.0(2) . .
O2 Ni1 O13 88.0(2) 5_666 .
O3W Ni1 O13 89.3(2) . .
O9 Ni1 O13 100.2(2) . .
O6 Ni1 O12 95.52(19) . 5_656
O2 Ni1 O12 90.4(2) 5_666 5_656
O3W Ni1 O12 94.1(2) . 5_656
O9 Ni1 O12 76.26(19) . 5_656
O13 Ni1 O12 176.1(2) . 5_656
O3 Ni2 O4W 174.2(2) 1_565 .
O3 Ni2 O1W 84.8(3) 1_565 .
O4W Ni2 O1W 93.3(3) . .
O3 Ni2 O9 91.2(2) 1_565 5_666
O4W Ni2 O9 94.6(2) . 5_666
O1W Ni2 O9 101.5(2) . 5_666
O3 Ni2 O12 94.2(2) 1_565 .
O4W Ni2 O12 87.7(3) . .
O1W Ni2 O12 179.0(3) . .
O9 Ni2 O12 78.17(18) 5_666 .
O3 Ni2 O2W 85.8(2) 1_565 .
O4W Ni2 O2W 88.6(3) . .
O1W Ni2 O2W 88.4(2) . .
O9 Ni2 O2W 169.4(2) 5_666 .
O12 Ni2 O2W 91.9(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C1 112.7(6) . .
C3 C2 C19 111.8(5) . 6_556
C1 C2 C19 110.9(7) . 6_556
C3 C2 H2 107.0 . .
C1 C2 H2 107.0 . .
C19 C2 H2 107.0 6_556 .
C8 C3 C4 115.2(6) . .
C8 C3 C2 125.0(7) . .
C4 C3 C2 119.8(6) . .
C5 C4 O1 122.5(7) . .
C5 C4 C3 122.6(6) . .
O1 C4 C3 114.8(6) . .
C4 C5 C6 119.0(7) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
O4 C6 C7 116.0(5) . .
O4 C6 C5 123.2(6) . .
C7 C6 C5 120.8(6) . .
C8 C7 C6 117.1(6) . .
C8 C7 C13 122.4(6) . .
C6 C7 C13 120.4(6) . .
C3 C8 C7 125.1(7) . .
C3 C8 H8 117.4 . .
C7 C8 H8 117.4 . .
O1 C9 C10 112.6(6) . .
O1 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
O1 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
O2 C10 O3 128.3(7) . .
O2 C10 C9 116.9(8) . .
O3 C10 C9 114.8(6) . .
O4 C11 C12 111.3(5) . .
O4 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
O4 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
O5 C12 O6 124.6(7) . .
O5 C12 C11 116.7(6) . .
O6 C12 C11 118.6(6) . .
C14 C13 C7 113.9(6) . .
C14 C13 C15 110.8(6) . .
C7 C13 C15 112.0(5) . .
C14 C13 H13 106.6 . .
C7 C13 H13 106.6 . .
C15 C13 H13 106.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 116.8(6) . .
C16 C15 C13 120.3(6) . .
C20 C15 C13 122.9(6) . .
C15 C16 C17 122.3(6) . .
C15 C16 O7 120.4(6) . .
C17 C16 O7 117.2(6) . .
C18 C17 C16 120.3(6) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
O10 C18 C17 124.9(6) . .
O10 C18 C19 116.3(6) . .
C17 C18 C19 118.9(6) . .
C20 C19 C18 117.7(6) . .
C20 C19 C2 123.8(6) . 6_556
C18 C19 C2 118.6(6) . 6_556
C19 C20 C15 124.1(6) . .
C19 C20 H20 118.0 . .
C15 C20 H20 118.0 . .
O7 C21 C22 109.3(6) . .
O7 C21 H21A 109.8 . .
C22 C21 H21A 109.8 . .
O7 C21 H21B 109.8 . .
C22 C21 H21B 109.8 . .
H21A C21 H21B 108.3 . .
O8 C22 O9 123.5(7) . .
O8 C22 C21 120.1(7) . .
O9 C22 C21 116.1(7) . .
O10 C23 C24 111.7(6) . .
O10 C23 H23A 109.3 . .
C24 C23 H23A 109.3 . .
O10 C23 H23B 109.3 . .
C24 C23 H23B 109.3 . .
H23A C23 H23B 107.9 . .
O11 C24 O12 124.3(7) . .
O11 C24 C23 120.5(7) . .
O12 C24 C23 115.1(6) . .
O13 C25 N1 125.1(9) . .
O13 C25 H25 117.4 . .
N1 C25 H25 117.4 . .
N1 C26 H26A 109.5 . .
N1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1 C27 H27A 109.5 . .
N1 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N1 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 N1 C27 122.6(9) . .
C25 N1 C26 119.9(9) . .
C27 N1 C26 117.3(9) . .
C4 O1 C9 115.8(6) . .
C10 O2 Ni1 131.0(6) . 5_656
C10 O3 Ni2 126.0(4) . 1_545
C6 O4 C11 117.4(5) . .
C12 O6 Ni1 129.4(5) . .
C21 O7 C16 111.3(6) . .
C22 O9 Ni2 125.1(5) . 5_656
C22 O9 Ni1 134.9(4) . .
Ni2 O9 Ni1 99.3(2) 5_656 .
C18 O10 C23 116.6(5) . .
C24 O12 Ni2 126.6(5) . .
C24 O12 Ni1 135.9(5) . 5_666
Ni2 O12 Ni1 97.50(19) . 5_666
C25 O13 Ni1 123.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O6 2.037(5) .
Ni1 O2 2.039(5) 5_666
Ni1 O3W 2.070(6) .
Ni1 O9 2.101(5) .
Ni1 O13 2.111(5) .
Ni1 O12 2.134(5) 5_656
Ni2 O3 2.038(6) 1_565
Ni2 O4W 2.050(7) .
Ni2 O1W 2.054(5) .
Ni2 O9 2.062(5) 5_666
Ni2 O12 2.086(5) .
Ni2 O2W 2.114(5) .
C1 C2 1.525(12) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.519(10) .
C2 C19 1.537(9) 6_556
C2 H2 0.9800 .
C3 C8 1.367(9) .
C3 C4 1.432(10) .
C4 C5 1.370(10) .
C4 O1 1.386(8) .
C5 C6 1.403(9) .
C5 H5 0.9300 .
C6 O4 1.370(8) .
C6 C7 1.399(10) .
C7 C8 1.393(9) .
C7 C13 1.525(9) .
C8 H8 0.9300 .
C9 O1 1.416(10) .
C9 C10 1.511(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O2 1.249(9) .
C10 O3 1.269(10) .
C11 O4 1.426(8) .
C11 C12 1.524(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O5 1.246(8) .
C12 O6 1.270(8) .
C13 C14 1.513(10) .
C13 C15 1.528(9) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.358(9) .
C15 C20 1.397(9) .
C16 C17 1.392(10) .
C16 O7 1.412(8) .
C17 C18 1.383(10) .
C17 H17 0.9300 .
C18 O10 1.360(8) .
C18 C19 1.432(9) .
C19 C20 1.367(9) .
C19 C2 1.537(9) 6_556
C20 H20 0.9300 .
C21 O7 1.394(9) .
C21 C22 1.538(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O8 1.198(10) .
C22 O9 1.278(9) .
C23 O10 1.413(9) .
C23 C24 1.498(10) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 O11 1.227(9) .
C24 O12 1.254(8) .
C25 O13 1.255(10) .
C25 N1 1.299(11) .
C25 H25 0.9300 .
C26 N1 1.443(15) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N1 1.418(13) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
O2 Ni1 2.039(5) 5_656
O3 Ni2 2.038(6) 1_545
O9 Ni2 2.062(5) 5_656
O12 Ni1 2.134(5) 5_666
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_4
C1 C2 C3 C8 4.0(10) . .
C19 C2 C3 C8 -121.7(7) 6_556 .
C1 C2 C3 C4 -176.8(7) . .
C19 C2 C3 C4 57.5(9) 6_556 .
C8 C3 C4 C5 -2.6(10) . .
C2 C3 C4 C5 178.2(6) . .
C8 C3 C4 O1 -179.4(6) . .
C2 C3 C4 O1 1.4(9) . .
O1 C4 C5 C6 178.0(6) . .
C3 C4 C5 C6 1.5(11) . .
C4 C5 C6 O4 -178.6(6) . .
C4 C5 C6 C7 2.0(10) . .
O4 C6 C7 C8 176.6(6) . .
C5 C6 C7 C8 -4.0(10) . .
O4 C6 C7 C13 -4.8(9) . .
C5 C6 C7 C13 174.6(6) . .
C4 C3 C8 C7 0.4(10) . .
C2 C3 C8 C7 179.6(6) . .
C6 C7 C8 C3 2.8(10) . .
C13 C7 C8 C3 -175.8(6) . .
O1 C9 C10 O2 0.5(10) . .
O1 C9 C10 O3 -179.9(6) . .
O4 C11 C12 O5 163.6(6) . .
O4 C11 C12 O6 -19.3(9) . .
C8 C7 C13 C14 -26.0(9) . .
C6 C7 C13 C14 155.5(7) . .
C8 C7 C13 C15 100.6(7) . .
C6 C7 C13 C15 -77.9(8) . .
C14 C13 C15 C16 -78.4(8) . .
C7 C13 C15 C16 153.3(6) . .
C14 C13 C15 C20 99.3(8) . .
C7 C13 C15 C20 -29.0(9) . .
C20 C15 C16 C17 -1.2(10) . .
C13 C15 C16 C17 176.6(7) . .
C20 C15 C16 O7 -178.2(6) . .
C13 C15 C16 O7 -0.4(10) . .
C15 C16 C17 C18 1.1(12) . .
O7 C16 C17 C18 178.2(7) . .
C16 C17 C18 O10 178.7(7) . .
C16 C17 C18 C19 -0.3(12) . .
O10 C18 C19 C20 -179.3(7) . .
C17 C18 C19 C20 -0.3(11) . .
O10 C18 C19 C2 1.2(10) . 6_556
C17 C18 C19 C2 -179.8(7) . 6_556
C18 C19 C20 C15 0.1(11) . .
C2 C19 C20 C15 179.5(7) 6_556 .
C16 C15 C20 C19 0.7(11) . .
C13 C15 C20 C19 -177.1(7) . .
O7 C21 C22 O8 15.7(12) . .
O7 C21 C22 O9 -171.0(6) . .
O10 C23 C24 O11 13.6(13) . .
O10 C23 C24 O12 -168.2(7) . .
O13 C25 N1 C27 -179.7(10) . .
O13 C25 N1 C26 5.6(16) . .
C5 C4 O1 C9 49.0(9) . .
C3 C4 O1 C9 -134.2(6) . .
C10 C9 O1 C4 -111.8(7) . .
O3 C10 O2 Ni1 -9.6(12) . 5_656
C9 C10 O2 Ni1 169.9(5) . 5_656
O2 C10 O3 Ni2 7.1(12) . 1_545
C9 C10 O3 Ni2 -172.4(5) . 1_545
C7 C6 O4 C11 -171.8(6) . .
C5 C6 O4 C11 8.8(9) . .
C12 C11 O4 C6 169.4(5) . .
O5 C12 O6 Ni1 -15.9(10) . .
C11 C12 O6 Ni1 167.2(4) . .
O2 Ni1 O6 C12 -87(2) 5_666 .
O3W Ni1 O6 C12 14.8(6) . .
O9 Ni1 O6 C12 -174.2(6) . .
O13 Ni1 O6 C12 -74.0(6) . .
O12 Ni1 O6 C12 109.5(6) 5_656 .
C22 C21 O7 C16 166.2(6) . .
C15 C16 O7 C21 -97.4(8) . .
C17 C16 O7 C21 85.5(8) . .
O8 C22 O9 Ni2 -11.3(12) . 5_656
C21 C22 O9 Ni2 175.7(5) . 5_656
O8 C22 O9 Ni1 -179.0(7) . .
C21 C22 O9 Ni1 8.0(11) . .
O6 Ni1 O9 C22 52.0(7) . .
O2 Ni1 O9 C22 -121.9(7) 5_666 .
O3W Ni1 O9 C22 178.5(10) . .
O13 Ni1 O9 C22 -34.1(7) . .
O12 Ni1 O9 C22 147.5(7) 5_656 .
O6 Ni1 O9 Ni2 -117.8(2) . 5_656
O2 Ni1 O9 Ni2 68.3(2) 5_666 5_656
O3W Ni1 O9 Ni2 8.6(12) . 5_656
O13 Ni1 O9 Ni2 156.1(2) . 5_656
O12 Ni1 O9 Ni2 -22.35(19) 5_656 5_656
C17 C18 O10 C23 3.1(12) . .
C19 C18 O10 C23 -177.9(7) . .
C24 C23 O10 C18 172.6(7) . .
O11 C24 O12 Ni2 22.6(13) . .
C23 C24 O12 Ni2 -155.6(6) . .
O11 C24 O12 Ni1 -157.1(8) . 5_666
C23 C24 O12 Ni1 24.8(12) . 5_666
O3 Ni2 O12 C24 -111.6(7) 1_565 .
O4W Ni2 O12 C24 62.8(7) . .
O1W Ni2 O12 C24 -132(12) . .
O9 Ni2 O12 C24 158.0(7) 5_666 .
O2W Ni2 O12 C24 -25.7(7) . .
O3 Ni2 O12 Ni1 68.1(2) 1_565 5_666
O4W Ni2 O12 Ni1 -117.4(3) . 5_666
O1W Ni2 O12 Ni1 47(12) . 5_666
O9 Ni2 O12 Ni1 -22.2(2) 5_666 5_666
O2W Ni2 O12 Ni1 154.0(3) . 5_666
N1 C25 O13 Ni1 -179.3(7) . .
O6 Ni1 O13 C25 159.5(7) . .
O2 Ni1 O13 C25 -21.8(7) 5_666 .
O3W Ni1 O13 C25 63.6(7) . .
O9 Ni1 O13 C25 -110.4(7) . .
O12 Ni1 O13 C25 -87(3) 5_656 .
