#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304871.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_4304871
loop_
_publ_author_name
'Zhaorui Pan'
'You Song'
'Yan Jiao'
'Zhijie Fang'
'Yizhi Li'
'Hegen Zheng'
_publ_section_title
;
Syntheses, Structures, Photoluminescence, and Magnetic Properties of
Phenanthrene-Based Carboxylic Acid Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5162
_journal_page_last               5168
_journal_paper_doi               10.1021/ic702473y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C38 H38 Ni O14'
_chemical_formula_sum            'C38 H38 Ni O14'
_chemical_formula_weight         777.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.140(4)
_cell_angle_beta                 90.958(4)
_cell_angle_gamma                103.544(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3523(15)
_cell_length_b                   13.565(3)
_cell_length_c                   18.490(4)
_cell_measurement_reflns_used    886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.86
_cell_volume                     1733.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8654
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5985
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0562P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                4574
_reflns_number_total             5985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702473y-file005.cif
_cod_data_source_block           60524dm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_Hall     -P1
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_database_code               4304871
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0170(5) 0.5185(3) 0.34268(19) 0.0325(8) Uani 1 1 d . . .
C2 C -0.0389(5) 0.5617(3) 0.28069(18) 0.0305(8) Uani 1 1 d . . .
C3 C -0.0330(5) 0.6643(3) 0.29667(19) 0.0356(9) Uani 1 1 d . . .
H3A H -0.0059 0.7039 0.3460 0.043 Uiso 1 1 calc R . .
C4 C -0.0668(5) 0.7141(3) 0.24051(18) 0.0325(8) Uani 1 1 d . . .
C5 C -0.0492(5) 0.8234(3) 0.2578(2) 0.0386(9) Uani 1 1 d . . .
H5A H -0.0108 0.8634 0.3065 0.046 Uiso 1 1 calc R . .
C6 C -0.0033(6) 1.0421(3) 0.2873(2) 0.0493(11) Uani 1 1 d . . .
H6A H -0.0017 1.1132 0.2877 0.074 Uiso 1 1 calc R . .
H6B H 0.1220 1.0370 0.2979 0.074 Uiso 1 1 calc R . .
H6C H -0.0816 1.0211 0.3246 0.074 Uiso 1 1 calc R . .
C7 C -0.0873(5) 0.8718(3) 0.2047(2) 0.0382(9) Uani 1 1 d . . .
C8 C -0.1440(6) 0.8099(3) 0.1305(2) 0.0402(9) Uani 1 1 d . . .
C9 C -0.2251(7) 0.8113(3) 0.0058(2) 0.0602(13) Uani 1 1 d . . .
H9A H -0.2474 0.8590 -0.0221 0.090 Uiso 1 1 calc R . .
H9B H -0.3359 0.7554 0.0011 0.090 Uiso 1 1 calc R . .
H9C H -0.1226 0.7828 -0.0133 0.090 Uiso 1 1 calc R . .
C10 C -0.1561(5) 0.7061(3) 0.1126(2) 0.0383(9) Uani 1 1 d . . .
H10A H -0.1902 0.6677 0.0632 0.046 Uiso 1 1 calc R . .
C11 C -0.1184(5) 0.6536(3) 0.16653(18) 0.0341(8) Uani 1 1 d . . .
C12 C -0.1320(5) 0.5431(3) 0.14934(19) 0.0327(8) Uani 1 1 d . . .
C13 C -0.1894(5) 0.4758(3) 0.07698(19) 0.0377(9) Uani 1 1 d . . .
H13A H -0.2208 0.5044 0.0391 0.045 Uiso 1 1 calc R . .
C14 C -0.2004(6) 0.3716(3) 0.0607(2) 0.0424(10) Uani 1 1 d . . .
C15 C -0.3068(7) 0.3419(3) -0.0668(2) 0.0614(13) Uani 1 1 d . . .
H15A H -0.3418 0.2854 -0.1113 0.092 Uiso 1 1 calc R . .
H15B H -0.2028 0.3944 -0.0755 0.092 Uiso 1 1 calc R . .
H15C H -0.4112 0.3722 -0.0540 0.092 Uiso 1 1 calc R . .
C16 C -0.1521(5) 0.3260(3) 0.1177(2) 0.0380(9) Uani 1 1 d . . .
C17 C -0.1147(6) 0.1704(3) 0.1476(2) 0.0490(11) Uani 1 1 d . . .
H17A H -0.1337 0.0968 0.1246 0.073 Uiso 1 1 calc R . .
H17B H -0.1893 0.1799 0.1897 0.073 Uiso 1 1 calc R . .
H17C H 0.0155 0.2002 0.1642 0.073 Uiso 1 1 calc R . .
C18 C -0.0963(5) 0.3879(3) 0.18747(19) 0.0354(9) Uani 1 1 d . . .
H18A H -0.0647 0.3579 0.2245 0.042 Uiso 1 1 calc R . .
C19 C -0.0846(5) 0.4968(3) 0.20581(18) 0.0311(8) Uani 1 1 d . . .
C20 C 0.6735(5) 0.3150(2) 0.44148(17) 0.0242(7) Uani 1 1 d . . .
C21 C 0.6257(4) 0.2007(2) 0.40319(17) 0.0228(7) Uani 1 1 d . . .
C22 C 0.5382(5) 0.1592(2) 0.32847(18) 0.0255(7) Uani 1 1 d . . .
C23 C 0.4955(5) 0.2261(2) 0.28618(18) 0.0273(8) Uani 1 1 d . . .
H23A H 0.5145 0.2974 0.3085 0.033 Uiso 1 1 calc R . .
C24 C 0.4023(6) 0.3546(3) 0.2004(2) 0.0418(10) Uani 1 1 d . . .
H24A H 0.3676 0.3866 0.1631 0.063 Uiso 1 1 calc R . .
H24B H 0.5303 0.3872 0.2192 0.063 Uiso 1 1 calc R . .
H24C H 0.3221 0.3634 0.2407 0.063 Uiso 1 1 calc R . .
C25 C 0.4274(5) 0.1879(3) 0.21382(19) 0.0303(8) Uani 1 1 d . . .
C26 C 0.4002(5) 0.0799(3) 0.17846(19) 0.0331(8) Uani 1 1 d . . .
C27 C 0.3212(7) -0.0560(3) 0.0661(2) 0.0593(13) Uani 1 1 d . . .
H27A H 0.2776 -0.0662 0.0150 0.089 Uiso 1 1 calc R . .
H27B H 0.2323 -0.1007 0.0890 0.089 Uiso 1 1 calc R . .
H27C H 0.4405 -0.0730 0.0679 0.089 Uiso 1 1 calc R . .
C28 C 0.4356(5) 0.0141(2) 0.21961(19) 0.0308(8) Uani 1 1 d . . .
H28A H 0.4146 -0.0572 0.1967 0.037 Uiso 1 1 calc R . .
C29 C 0.5027(4) 0.0510(2) 0.29512(18) 0.0244(7) Uani 1 1 d . . .
C30 C 0.5414(5) -0.0185(2) 0.33864(18) 0.0260(7) Uani 1 1 d . . .
C31 C 0.4989(5) -0.1280(2) 0.31097(19) 0.0304(8) Uani 1 1 d . . .
H31A H 0.4344 -0.1588 0.2642 0.037 Uiso 1 1 calc R . .
C32 C 0.5503(5) -0.1900(2) 0.3514(2) 0.0317(8) Uani 1 1 d . . .
C33 C 0.4435(6) -0.3481(3) 0.2545(2) 0.0423(10) Uani 1 1 d . . .
H33A H 0.4255 -0.4224 0.2471 0.063 Uiso 1 1 calc R . .
H33B H 0.5306 -0.3244 0.2206 0.063 Uiso 1 1 calc R . .
H33C H 0.3256 -0.3328 0.2452 0.063 Uiso 1 1 calc R . .
C34 C 0.6503(5) -0.1448(3) 0.42199(19) 0.0314(8) Uani 1 1 d . . .
C35 C 0.8204(6) -0.1713(3) 0.5223(2) 0.0551(12) Uani 1 1 d . . .
H35A H 0.8487 -0.2270 0.5404 0.083 Uiso 1 1 calc R . .
H35B H 0.7573 -0.1312 0.5591 0.083 Uiso 1 1 calc R . .
H35C H 0.9349 -0.1266 0.5130 0.083 Uiso 1 1 calc R . .
C36 C 0.6832(5) -0.0402(2) 0.45164(19) 0.0308(8) Uani 1 1 d . . .
H36A H 0.7419 -0.0110 0.4996 0.037 Uiso 1 1 calc R . .
C37 C 0.6297(5) 0.0254(2) 0.41082(17) 0.0254(7) Uani 1 1 d . . .
C38 C 0.6720(5) 0.1351(2) 0.44158(18) 0.0262(7) Uani 1 1 d . . .
H38A H 0.7330 0.1631 0.4892 0.031 Uiso 1 1 calc R . .
Ni1 Ni 0.5000 0.5000 0.5000 0.02075(16) Uani 1 2 d S . .
Ni2 Ni 0.0000 0.5000 0.5000 0.02373(17) Uani 1 2 d S . .
O1 O -0.0631(3) 0.53540(19) 0.40196(12) 0.0353(6) Uani 1 1 d . . .
O2 O 0.1468(4) 0.4722(2) 0.33297(13) 0.0489(7) Uani 1 1 d . . .
O3 O -0.0751(4) 0.9755(2) 0.21588(15) 0.0492(7) Uani 1 1 d . . .
O4 O -0.1801(4) 0.8656(2) 0.08255(14) 0.0540(8) Uani 1 1 d . . .
O5 O -0.2545(4) 0.3030(2) -0.00736(14) 0.0553(8) Uani 1 1 d . . .
O6 O -0.1691(4) 0.2213(2) 0.09462(14) 0.0499(7) Uani 1 1 d . . .
O7 O 0.2229(3) 0.43988(16) 0.45363(11) 0.0247(5) Uani 1 1 d D . .
H7A H 0.1477 0.3950 0.4193 0.030 Uiso 1 1 d R . .
H7B H 0.3408 0.4586 0.4516 0.030 Uiso 1 1 d RD . .
O8 O 0.5767(3) 0.55098(17) 0.40698(12) 0.0301(5) Uani 1 1 d . . .
H8B H 0.4983 0.5501 0.3724 0.036 Uiso 1 1 d R . .
H8A H 0.6902 0.5496 0.4002 0.045 Uiso 1 1 d R . .
O9 O 0.5417(3) 0.36000(16) 0.44703(12) 0.0301(6) Uani 1 1 d . . .
O10 O 0.8392(3) 0.35484(17) 0.46573(14) 0.0370(6) Uani 1 1 d . . .
O11 O 0.3827(4) 0.24537(18) 0.16796(13) 0.0394(6) Uani 1 1 d . . .
O12 O 0.3405(4) 0.05061(18) 0.10544(13) 0.0473(7) Uani 1 1 d . . .
O13 O 0.5158(4) -0.29620(17) 0.32915(14) 0.0425(7) Uani 1 1 d . . .
O14 O 0.7034(4) -0.21417(18) 0.45515(14) 0.0443(7) 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'
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
O1 C1 O2 124.3(3) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 C2 117.9(3) . . ?
C3 C2 C19 121.1(3) . . ?
C3 C2 C1 117.8(3) . . ?
C19 C2 C1 120.9(3) . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C11 C4 C5 119.6(3) . . ?
C11 C4 C3 119.4(3) . . ?
C5 C4 C3 121.0(3) . . ?
C7 C5 C4 121.5(3) . . ?
C7 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
O3 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C5 125.8(3) . . ?
O3 C7 C8 115.6(3) . . ?
C5 C7 C8 118.6(4) . . ?
C10 C8 O4 125.7(3) . . ?
C10 C8 C7 120.7(3) . . ?
O4 C8 C7 113.7(3) . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 122.0(3) . . ?
C8 C10 H10A 119.0 . . ?
C11 C10 H10A 119.0 . . ?
C4 C11 C10 117.5(3) . . ?
C4 C11 C12 119.2(3) . . ?
C10 C11 C12 123.3(3) . . ?
C13 C12 C19 117.1(3) . . ?
C13 C12 C11 122.9(3) . . ?
C19 C12 C11 120.1(3) . . ?
C14 C13 C12 122.8(3) . . ?
C14 C13 H13A 118.6 . . ?
C12 C13 H13A 118.6 . . ?
C13 C14 O5 125.6(3) . . ?
C13 C14 C16 119.7(3) . . ?
O5 C14 C16 114.6(3) . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 O6 126.6(3) . . ?
C18 C16 C14 119.2(3) . . ?
O6 C16 C14 114.2(3) . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 122.1(3) . . ?
C16 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C18 C19 C12 119.2(3) . . ?
C18 C19 C2 122.5(3) . . ?
C12 C19 C2 118.2(3) . . ?
O10 C20 O9 126.9(3) . . ?
O10 C20 C21 116.2(3) . . ?
O9 C20 C21 116.9(3) . . ?
C38 C21 C22 119.9(3) . . ?
C38 C21 C20 117.3(3) . . ?
C22 C21 C20 122.8(3) . . ?
C29 C22 C23 119.2(3) . . ?
C29 C22 C21 119.7(3) . . ?
C23 C22 C21 121.0(3) . . ?
C25 C23 C22 120.9(3) . . ?
C25 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
O11 C24 H24A 109.5 . . ?
O11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 O11 125.7(3) . . ?
C23 C25 C26 120.4(3) . . ?
O11 C25 C26 113.9(3) . . ?
O12 C26 C28 125.2(3) . . ?
O12 C26 C25 115.8(3) . . ?
C28 C26 C25 119.0(3) . . ?
O12 C27 H27A 109.5 . . ?
O12 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O12 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 C29 121.9(3) . . ?
C26 C28 H28A 119.0 . . ?
C29 C28 H28A 119.0 . . ?
C28 C29 C22 118.4(3) . . ?
C28 C29 C30 122.0(3) . . ?
C22 C29 C30 119.5(3) . . ?
C37 C30 C31 118.2(3) . . ?
C37 C30 C29 118.8(3) . . ?
C31 C30 C29 123.0(3) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31A 119.4 . . ?
C30 C31 H31A 119.4 . . ?
O13 C32 C31 125.3(3) . . ?
O13 C32 C34 114.4(3) . . ?
C31 C32 C34 120.3(3) . . ?
O13 C33 H33A 109.5 . . ?
O13 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O13 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 O14 125.6(3) . . ?
C36 C34 C32 119.5(3) . . ?
O14 C34 C32 114.9(3) . . ?
O14 C35 H35A 109.5 . . ?
O14 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O14 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C37 121.0(3) . . ?
C34 C36 H36A 119.5 . . ?
C37 C36 H36A 119.5 . . ?
C30 C37 C36 119.6(3) . . ?
C30 C37 C38 120.2(3) . . ?
C36 C37 C38 120.1(3) . . ?
C21 C38 C37 121.7(3) . . ?
C21 C38 H38A 119.2 . . ?
C37 C38 H38A 119.2 . . ?
O9 Ni1 O9 180.000(1) 2_666 . ?
O9 Ni1 O8 88.18(9) 2_666 2_666 ?
O9 Ni1 O8 91.82(9) . 2_666 ?
O9 Ni1 O8 91.82(9) 2_666 . ?
O9 Ni1 O8 88.18(9) . . ?
O8 Ni1 O8 180.000(1) 2_666 . ?
O9 Ni1 O7 85.99(8) 2_666 2_666 ?
O9 Ni1 O7 94.01(8) . 2_666 ?
O8 Ni1 O7 90.65(9) 2_666 2_666 ?
O8 Ni1 O7 89.35(9) . 2_666 ?
O9 Ni1 O7 94.01(8) 2_666 . ?
O9 Ni1 O7 85.99(8) . . ?
O8 Ni1 O7 89.35(9) 2_666 . ?
O8 Ni1 O7 90.65(9) . . ?
O7 Ni1 O7 180.000(1) 2_666 . ?
O9 Ni1 H7B 101.2 2_666 . ?
O9 Ni1 H7B 78.8 . . ?
O8 Ni1 H7B 103.3 2_666 . ?
O8 Ni1 H7B 76.7 . . ?
O7 Ni1 H7B 164.4 2_666 . ?
O7 Ni1 H7B 15.6 . . ?
O10 Ni2 O10 180.000(1) 2_666 1_455 ?
O10 Ni2 O1 92.36(10) 2_666 2_566 ?
O10 Ni2 O1 87.64(10) 1_455 2_566 ?
O10 Ni2 O1 87.64(10) 2_666 . ?
O10 Ni2 O1 92.36(10) 1_455 . ?
O1 Ni2 O1 180.000(1) 2_566 . ?
O10 Ni2 O7 92.80(9) 2_666 . ?
O10 Ni2 O7 87.20(9) 1_455 . ?
O1 Ni2 O7 88.83(9) 2_566 . ?
O1 Ni2 O7 91.17(9) . . ?
O10 Ni2 O7 87.20(9) 2_666 2_566 ?
O10 Ni2 O7 92.80(9) 1_455 2_566 ?
O1 Ni2 O7 91.17(9) 2_566 2_566 ?
O1 Ni2 O7 88.83(9) . 2_566 ?
O7 Ni2 O7 180.000(1) . 2_566 ?
C1 O1 Ni2 127.0(2) . . ?
C7 O3 C6 117.8(3) . . ?
C8 O4 C9 117.5(3) . . ?
C14 O5 C15 118.2(3) . . ?
C16 O6 C17 117.7(3) . . ?
Ni1 O7 Ni2 122.51(10) . . ?
Ni1 O7 H7A 146.9 . . ?
Ni2 O7 H7A 90.6 . . ?
Ni1 O7 H7B 25.9 . . ?
Ni2 O7 H7B 140.3 . . ?
H7A O7 H7B 124.7 . . ?
Ni1 O8 H8B 123.3 . . ?
Ni1 O8 H8A 109.4 . . ?
H8B O8 H8A 123.3 . . ?
C20 O9 Ni1 137.4(2) . . ?
C20 O10 Ni2 135.5(2) . 1_655 ?
C25 O11 C24 117.0(3) . . ?
C26 O12 C27 118.1(3) . . ?
C32 O13 C33 118.9(3) . . ?
C34 O14 C35 116.8(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
C1 O1 1.250(4) . ?
C1 O2 1.253(4) . ?
C1 C2 1.501(4) . ?
C2 C3 1.340(5) . ?
C2 C19 1.434(5) . ?
C3 C4 1.418(4) . ?
C3 H3A 0.9300 . ?
C4 C11 1.406(5) . ?
C4 C5 1.413(5) . ?
C5 C7 1.366(5) . ?
C5 H5A 0.9300 . ?
C6 O3 1.417(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 O3 1.352(4) . ?
C7 C8 1.420(5) . ?
C8 C10 1.346(5) . ?
C8 O4 1.356(4) . ?
C9 O4 1.423(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.418(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.432(5) . ?
C12 C13 1.416(5) . ?
C12 C19 1.421(4) . ?
C13 C14 1.354(5) . ?
C13 H13A 0.9300 . ?
C14 O5 1.358(4) . ?
C14 C16 1.424(5) . ?
C15 O5 1.413(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.353(5) . ?
C16 O6 1.354(4) . ?
C17 O6 1.430(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.413(5) . ?
C18 H18A 0.9300 . ?
C20 O10 1.238(4) . ?
C20 O9 1.253(4) . ?
C20 C21 1.493(4) . ?
C21 C38 1.362(4) . ?
C21 C22 1.435(4) . ?
C22 C29 1.406(4) . ?
C22 C23 1.417(4) . ?
C23 C25 1.351(4) . ?
C23 H23A 0.9300 . ?
C24 O11 1.428(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O11 1.367(4) . ?
C25 C26 1.415(5) . ?
C26 O12 1.345(4) . ?
C26 C28 1.371(4) . ?
C27 O12 1.423(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.401(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.451(4) . ?
C30 C37 1.400(4) . ?
C30 C31 1.404(4) . ?
C31 C32 1.363(4) . ?
C31 H31A 0.9300 . ?
C32 O13 1.358(4) . ?
C32 C34 1.408(5) . ?
C33 O13 1.418(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.352(4) . ?
C34 O14 1.363(4) . ?
C35 O14 1.413(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.414(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.414(4) . ?
C38 H38A 0.9300 . ?
Ni1 O9 2.008(2) 2_666 ?
Ni1 O9 2.008(2) . ?
Ni1 O8 2.046(2) 2_666 ?
Ni1 O8 2.046(2) . ?
Ni1 O7 2.091(2) 2_666 ?
Ni1 O7 2.091(2) . ?
Ni1 H7B 1.3779 . ?
Ni2 O10 1.988(2) 2_666 ?
Ni2 O10 1.988(2) 1_455 ?
Ni2 O1 2.057(2) 2_566 ?
Ni2 O1 2.057(2) . ?
Ni2 O7 2.102(2) . ?
Ni2 O7 2.102(2) 2_566 ?
O7 H7A 0.8496 . ?
O7 H7B 0.8489 . ?
O8 H8B 0.8500 . ?
O8 H8A 0.8500 . ?
O10 Ni2 1.988(2) 1_655 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O8 0.85 2.19 2.942(3) 147.8 .
O7 H7B O9 0.85 2.20 2.796(3) 126.9 .
O8 H8B O13 0.85 2.39 2.905(3) 119.9 1_565
O8 H8B O2 0.85 2.57 3.250(4) 137.7 .
O8 H8A O1 0.85 1.87 2.707(3) 168.6 1_655
