#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303841.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_4303841
loop_
_publ_author_name
'Zuo-Xi Li'
'Jiong-Peng Zhao'
'E. C. Sañudo'
'Hong Ma'
'Zhong-Da Pan'
'Yong-Fei Zeng'
'Xian-He Bu'
_publ_section_title
;
New 3D Coordination Polymers Constructed from Pillared Metal-Formate
Kagomé Layers Exhibiting Spin Canting Only in the Nickel(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11601
_journal_page_last               11607
_journal_paper_doi               10.1021/ic901564y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C39 H35 N9 Ni2 O11'
_chemical_formula_weight         923.18
_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                 110.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.980(4)
_cell_length_b                   11.711(2)
_cell_length_c                   19.921(4)
_cell_measurement_reflns_used    5836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0168
_cell_measurement_theta_min      2.5778
_cell_volume                     3916.8(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_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  0.1142
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28731
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6887
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.1238
_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)+(0.1015P)²+19.5758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2705
_refine_ls_wR_factor_ref         0.2921
_reflns_number_gt                5137
_reflns_number_total             6887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901564y_si_002_1.cif
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_cell_volume        3917.2(14)
_cod_database_code               4303841
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
C37 C 0.0274(4) 0.2193(7) 0.2487(4) 0.0262(18) Uani 1 1 d . . .
C36 C 0.0323(5) 0.2880(7) 0.1921(5) 0.034(2) Uani 1 1 d . . .
H36 H -0.0110 0.3337 0.1668 0.040 Uiso 1 1 calc R . .
C19 C 0.0451(4) -0.1156(7) 0.0634(4) 0.0264(18) Uani 1 1 d . . .
C18 C 0.0574(5) -0.2006(8) 0.0199(5) 0.038(2) Uani 1 1 d . . .
H18 H 0.0171 -0.2535 -0.0006 0.046 Uiso 1 1 calc R . .
O3 O 0.4836(5) 0.2192(9) 0.4572(5) 0.082(3) Uani 1 1 d . . .
O6 O 0.4916(4) -0.1667(6) 0.2941(4) 0.0503(17) Uani 1 1 d . . .
C1 C 0.4906(5) 0.1303(11) 0.0999(5) 0.051(3) Uani 1 1 d . . .
H1 H 0.4933 0.2089 0.0943 0.062 Uiso 1 1 calc R . .
C2 C 0.4836(7) 0.1872(12) 0.4003(8) 0.072(4) Uani 1 1 d . . .
H2 H 0.4802 0.1090 0.3914 0.087 Uiso 1 1 calc R . .
C3 C 0.4960(6) -0.0771(10) 0.2694(7) 0.057(3) Uani 1 1 d . . .
H3 H 0.5208 -0.0739 0.2358 0.069 Uiso 1 1 calc R . .
C4 C 0.6794(5) -0.1112(10) 0.0756(5) 0.055(3) Uani 1 1 d . . .
H4 H 0.6684 -0.1399 0.0295 0.065 Uiso 1 1 calc R . .
C5 C 0.6646(5) -0.0497(8) 0.1715(5) 0.038(2) Uani 1 1 d . . .
H5 H 0.6411 -0.0286 0.2044 0.046 Uiso 1 1 calc R . .
C6 C 0.7446(5) -0.0440(8) 0.1831(5) 0.041(2) Uani 1 1 d . . .
H6 H 0.7848 -0.0179 0.2243 0.049 Uiso 1 1 calc R . .
C7 C 0.8265(4) -0.0913(7) 0.1063(4) 0.0279(18) Uani 1 1 d . . .
C8 C 0.8362(5) -0.1766(9) 0.0627(5) 0.048(3) Uani 1 1 d . . .
H8 H 0.7961 -0.2301 0.0430 0.058 Uiso 1 1 calc R . .
C9 C 0.9072(5) -0.1828(9) 0.0478(5) 0.049(3) Uani 1 1 d . . .
H9 H 0.9125 -0.2389 0.0168 0.058 Uiso 1 1 calc R . .
C10 C 0.9697(4) -0.1062(7) 0.0790(4) 0.0267(18) Uani 1 1 d . . .
C11 C 0.9584(5) -0.0233(8) 0.1236(5) 0.039(2) Uani 1 1 d . . .
H11 H 0.9989 0.0292 0.1447 0.047 Uiso 1 1 calc R . .
C12 C 0.8872(5) -0.0155(8) 0.1383(4) 0.037(2) Uani 1 1 d . . .
H12 H 0.8816 0.0403 0.1694 0.045 Uiso 1 1 calc R . .
C20 C 0.1084(5) -0.0380(9) 0.0917(6) 0.049(3) Uani 1 1 d . . .
H20 H 0.1036 0.0202 0.1216 0.058 Uiso 1 1 calc R . .
C13 C 0.3321(5) -0.1048(10) 0.0508(5) 0.051(3) Uani 1 1 d . . .
H13 H 0.3457 -0.0644 0.0937 0.061 Uiso 1 1 calc R . .
C14 C 0.3395(5) -0.1923(10) -0.0412(5) 0.053(3) Uani 1 1 d . . .
H14 H 0.3596 -0.2243 -0.0739 0.064 Uiso 1 1 calc R . .
C15 C 0.2630(5) -0.1978(9) -0.0455(5) 0.043(2) Uani 1 1 d . . .
H15 H 0.2211 -0.2325 -0.0818 0.052 Uiso 1 1 calc R . .
C16 C 0.1867(5) -0.1324(8) 0.0329(4) 0.0316(19) Uani 1 1 d . . .
C17 C 0.1268(5) -0.2102(8) 0.0056(5) 0.042(2) Uani 1 1 d . . .
H17 H 0.1329 -0.2699 -0.0227 0.051 Uiso 1 1 calc R . .
C21 C 0.1779(6) -0.0453(10) 0.0767(6) 0.056(3) Uani 1 1 d . . .
H21 H 0.2183 0.0079 0.0959 0.067 Uiso 1 1 calc R . .
C31 C 0.3103(5) 0.1873(9) 0.2333(5) 0.041(2) Uani 1 1 d . . .
H31 H 0.3212 0.1465 0.2758 0.049 Uiso 1 1 calc R . .
C32 C 0.3243(5) 0.2734(9) 0.1423(5) 0.045(2) Uani 1 1 d . . .
H32 H 0.3470 0.3024 0.1107 0.054 Uiso 1 1 calc R . .
C33 C 0.2465(5) 0.2847(8) 0.1350(5) 0.039(2) Uani 1 1 d . . .
H33 H 0.2072 0.3225 0.0980 0.047 Uiso 1 1 calc R . .
C34 C 0.1664(5) 0.2242(8) 0.2109(4) 0.0316(19) Uani 1 1 d . . .
C35 C 0.0993(5) 0.2898(8) 0.1729(5) 0.039(2) Uani 1 1 d . . .
H35 H 0.0996 0.3348 0.1345 0.047 Uiso 1 1 calc R . .
C39 C 0.1631(5) 0.1564(9) 0.2670(5) 0.041(2) Uani 1 1 d . . .
H39 H 0.2069 0.1123 0.2933 0.049 Uiso 1 1 calc R . .
C22 C 0.6651(5) 0.2058(7) 0.2705(4) 0.034(2) Uani 1 1 d . . .
H22 H 0.6540 0.2504 0.2295 0.041 Uiso 1 1 calc R . .
C23 C 0.6527(5) 0.1072(8) 0.3575(5) 0.040(2) Uani 1 1 d . . .
H23 H 0.6302 0.0721 0.3875 0.048 Uiso 1 1 calc R . .
C24 C 0.7310(5) 0.1078(9) 0.3686(5) 0.043(2) Uani 1 1 d . . .
H24 H 0.7712 0.0722 0.4058 0.051 Uiso 1 1 calc R . .
C25 C 0.8125(5) 0.1896(7) 0.2989(4) 0.0314(19) Uani 1 1 d . . .
C26 C 0.8181(5) 0.2745(8) 0.2513(5) 0.035(2) Uani 1 1 d . . .
H26 H 0.7755 0.3234 0.2295 0.042 Uiso 1 1 calc R . .
C27 C 0.8882(5) 0.2849(8) 0.2369(5) 0.036(2) Uani 1 1 d . . .
H27 H 0.8914 0.3415 0.2053 0.043 Uiso 1 1 calc R . .
C28 C 0.9539(4) 0.2138(7) 0.2681(4) 0.0270(18) Uani 1 1 d . . .
C29 C 0.9467(5) 0.1315(8) 0.3163(4) 0.0327(19) Uani 1 1 d . . .
H29 H 0.9895 0.0832 0.3386 0.039 Uiso 1 1 calc R . .
C30 C 0.8777(5) 0.1193(8) 0.3321(5) 0.037(2) Uani 1 1 d . . .
H30 H 0.8752 0.0641 0.3648 0.045 Uiso 1 1 calc R . .
C38 C 0.0949(5) 0.1544(9) 0.2837(5) 0.045(2) Uani 1 1 d . . .
H38 H 0.0941 0.1067 0.3207 0.054 Uiso 1 1 calc R . .
N1 N 0.6249(4) -0.0917(8) 0.1037(4) 0.051(2) Uani 1 1 d . . .
N2 N 0.7535(4) -0.0847(6) 0.1213(3) 0.0312(17) Uani 1 1 d . . .
N3 N 0.3833(4) -0.1311(8) 0.0198(4) 0.045(2) Uani 1 1 d . . .
N4 N 0.2584(4) -0.1422(7) 0.0143(4) 0.0380(18) Uani 1 1 d . . .
N7 N 0.3643(4) 0.2122(6) 0.2039(4) 0.0360(18) Uani 1 1 d . . .
N8 N 0.2365(4) 0.2295(6) 0.1929(3) 0.0309(16) Uani 1 1 d . . .
N5 N 0.6098(4) 0.1663(7) 0.2948(4) 0.0366(17) Uani 1 1 d . . .
N6 N 0.7398(4) 0.1728(6) 0.3130(3) 0.0322(16) Uani 1 1 d . . .
Ni1 Ni 0.48692(6) 0.18400(11) 0.24903(6) 0.0380(4) Uani 1 1 d . . .
Ni2 Ni 0.50385(7) -0.10937(15) 0.05274(7) 0.0617(5) Uani 1 1 d . . .
O1 O 0.4922(4) 0.0689(7) 0.0488(3) 0.054(2) Uani 1 1 d . . .
O2 O 0.4859(4) 0.0962(6) 0.1569(3) 0.0503(18) Uani 1 1 d . . .
O5 O 0.4681(4) 0.0208(7) 0.2857(4) 0.060(2) Uani 1 1 d . . .
O4 O 0.4884(4) 0.2570(7) 0.3481(4) 0.0540(19) Uani 1 1 d . . .
O1W O 0.3504(6) 0.9226(10) 0.3414(6) 0.113(4) Uani 1 1 d . . .
O2W O 0.5728(12) 0.9240(17) 0.4610(13) 0.110(8) Uani 0.50 1 d P . .
O7 O 0.1872(9) 0.439(2) 0.9966(13) 0.169(12) Uiso 0.613(10) 1 d PD A 1
O8 O 0.0873(11) 0.5399(17) 0.9267(8) 0.121(8) Uiso 0.613(10) 1 d PD A 1
O9 O 0.0770(7) 0.4510(11) 1.0209(5) 0.041(3) Uani 0.613(10) 1 d PD A 1
N9 N 0.1162(7) 0.4755(12) 0.9813(8) 0.29(4) Uani 0.613(10) 1 d PD A 1
O7' O 0.2370(10) 0.4448(12) 0.9886(6) 0.061(7) Uani 0.387(10) 1 d PD A 2
O8' O 0.1325(8) 0.5441(11) 0.9216(6) 0.025(4) Uani 0.387(10) 1 d PD A 2
O9' O 0.2382(10) 0.5318(17) 0.8913(9) 0.073(7) Uani 0.387(10) 1 d PD A 2
N9' N 0.2034(8) 0.5086(12) 0.9349(6) 0.041(6) Uani 0.387(10) 1 d PD A 2
H1A H 0.4007 0.9204 0.3577 0.061 Uiso 1 1 d R . .
H1B H 0.3255 0.9563 0.3643 0.061 Uiso 1 1 d R . .
H2A H 0.6173 0.8924 0.4818 0.061 Uiso 1 1 d R . .
H2B H 0.5339 0.8828 0.4587 0.061 Uiso 1 1 d R . .
O3W O 0.3052(13) 0.442(2) 0.9313(13) 0.119(8) Uani 0.50 1 d P . .
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
C38 C37 C36 114.8(7) . . ?
C38 C37 C28 122.5(7) . 1_455 ?
C36 C37 C28 122.7(7) . 1_455 ?
C35 C36 C37 122.4(7) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C18 C19 C20 115.2(7) . . ?
C18 C19 C10 122.6(7) . 1_455 ?
C20 C19 C10 122.2(8) . 1_455 ?
C17 C18 C19 123.0(8) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C2 O3 Ni2 100.4(9) . 2_655 ?
C3 O6 Ni1 122.6(8) . 2_645 ?
O2 C1 O1 126.1(12) . . ?
O2 C1 H1 117.0 . . ?
O1 C1 H1 117.0 . . ?
O3 C2 O4 124.3(13) . . ?
O3 C2 H2 117.9 . . ?
O4 C2 H2 117.9 . . ?
O6 C3 O5 125.4(11) . . ?
O6 C3 H3 117.3 . . ?
O5 C3 H3 117.3 . . ?
N1 C4 N2 112.3(8) . . ?
N1 C4 H4 123.9 . . ?
N2 C4 H4 123.9 . . ?
N1 C5 C6 109.1(7) . . ?
N1 C5 H5 125.5 . . ?
C6 C5 H5 125.5 . . ?
C5 C6 N2 106.4(7) . . ?
C5 C6 H6 126.8 . . ?
N2 C6 H6 126.8 . . ?
C12 C7 C8 120.1(7) . . ?
C12 C7 N2 119.9(7) . . ?
C8 C7 N2 119.9(7) . . ?
C7 C8 C9 119.9(8) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 121.2(8) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 117.3(7) . . ?
C11 C10 C19 122.5(7) . 1_655 ?
C9 C10 C19 120.3(7) . 1_655 ?
C10 C11 C12 122.1(8) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C11 119.4(8) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C21 C20 C19 122.4(9) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N3 C13 N4 113.1(8) . . ?
N3 C13 H13 123.5 . . ?
N4 C13 H13 123.5 . . ?
C15 C14 N3 109.0(9) . . ?
C15 C14 H14 125.5 . . ?
N3 C14 H14 125.5 . . ?
C14 C15 N4 107.2(8) . . ?
C14 C15 H15 126.4 . . ?
N4 C15 H15 126.4 . . ?
C17 C16 C21 119.3(8) . . ?
C17 C16 N4 119.1(8) . . ?
C21 C16 N4 121.6(8) . . ?
C16 C17 C18 120.4(9) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C20 C21 C16 119.7(9) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
N7 C31 N8 111.5(7) . . ?
N7 C31 H31 124.3 . . ?
N8 C31 H31 124.3 . . ?
C33 C32 N7 109.6(8) . . ?
C33 C32 H32 125.2 . . ?
N7 C32 H32 125.2 . . ?
C32 C33 N8 107.4(8) . . ?
C32 C33 H33 126.3 . . ?
N8 C33 H33 126.3 . . ?
C39 C34 C35 118.1(8) . . ?
C39 C34 N8 121.5(7) . . ?
C35 C34 N8 120.4(8) . . ?
C36 C35 C34 120.5(8) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C38 C39 C34 120.1(8) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
N5 C22 N6 111.9(7) . . ?
N5 C22 H22 124.1 . . ?
N6 C22 H22 124.1 . . ?
C24 C23 N5 110.9(8) . . ?
C24 C23 H23 124.6 . . ?
N5 C23 H23 124.6 . . ?
C23 C24 N6 106.3(8) . . ?
C23 C24 H24 126.8 . . ?
N6 C24 H24 126.8 . . ?
C30 C25 C26 119.3(8) . . ?
C30 C25 N6 119.6(8) . . ?
C26 C25 N6 121.1(7) . . ?
C27 C26 C25 119.3(8) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 122.7(8) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 116.4(7) . . ?
C27 C28 C37 122.7(7) . 1_655 ?
C29 C28 C37 120.8(7) . 1_655 ?
C30 C29 C28 122.4(8) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C29 C30 C25 120.0(8) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C39 C38 C37 124.1(9) . . ?
C39 C38 H38 117.9 . . ?
C37 C38 H38 117.9 . . ?
C4 N1 C5 106.2(7) . . ?
C4 N1 Ni2 126.3(6) . . ?
C5 N1 Ni2 127.4(6) . . ?
C4 N2 C6 106.1(7) . . ?
C4 N2 C7 126.6(7) . . ?
C6 N2 C7 127.2(7) . . ?
C13 N3 C14 105.0(8) . . ?
C13 N3 Ni2 131.3(6) . . ?
C14 N3 Ni2 123.3(6) . . ?
C13 N4 C15 105.7(7) . . ?
C13 N4 C16 128.8(8) . . ?
C15 N4 C16 125.5(7) . . ?
C31 N7 C32 105.9(7) . . ?
C31 N7 Ni1 126.8(6) . . ?
C32 N7 Ni1 126.8(6) . . ?
C31 N8 C33 105.6(7) . . ?
C31 N8 C34 126.1(7) . . ?
C33 N8 C34 128.1(7) . . ?
C22 N5 C23 104.6(7) . . ?
C22 N5 Ni1 128.3(6) . . ?
C23 N5 Ni1 127.1(6) . . ?
C22 N6 C24 106.3(7) . . ?
C22 N6 C25 126.8(7) . . ?
C24 N6 C25 126.5(7) . . ?
O6 Ni1 N5 86.5(3) 2_655 . ?
O6 Ni1 N7 90.7(3) 2_655 . ?
N5 Ni1 N7 176.6(3) . . ?
O6 Ni1 O2 89.8(3) 2_655 . ?
N5 Ni1 O2 90.6(3) . . ?
N7 Ni1 O2 91.3(3) . . ?
O6 Ni1 O5 174.2(3) 2_655 . ?
N5 Ni1 O5 92.0(3) . . ?
N7 Ni1 O5 91.0(3) . . ?
O2 Ni1 O5 84.6(3) . . ?
O6 Ni1 O4 96.0(3) 2_655 . ?
N5 Ni1 O4 88.6(3) . . ?
N7 Ni1 O4 89.8(3) . . ?
O2 Ni1 O4 174.2(3) . . ?
O5 Ni1 O4 89.6(3) . . ?
O3 Ni2 N3 89.3(3) 2_645 . ?
O3 Ni2 N1 90.7(4) 2_645 . ?
N3 Ni2 N1 169.9(3) . . ?
O3 Ni2 O1 172.0(3) 2_645 . ?
N3 Ni2 O1 91.8(3) . . ?
N1 Ni2 O1 89.6(3) . . ?
O3 Ni2 O1 94.9(3) 2_645 3_655 ?
N3 Ni2 O1 96.7(3) . 3_655 ?
N1 Ni2 O1 93.3(3) . 3_655 ?
O1 Ni2 O1 77.1(3) . 3_655 ?
C1 O1 Ni2 124.8(8) . . ?
C1 O1 Ni2 132.0(8) . 3_655 ?
Ni2 O1 Ni2 102.9(3) . 3_655 ?
C1 O2 Ni1 131.6(7) . . ?
C3 O5 Ni1 124.9(7) . . ?
C2 O4 Ni1 119.0(8) . . ?
H1A O1W H1B 120.7 . . ?
H2A O2W H2B 113.7 . . ?
O9 N9 O8 121.3(9) . . ?
O9 N9 O7 120.7(9) . . ?
O8 N9 O7 117.9(10) . . ?
N9' O9' O3W 89.2(13) . . ?
O7' N9' O9' 120.2(9) . . ?
O7' N9' O8' 120.3(9) . . ?
O9' N9' O8' 119.4(9) . . ?
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
C37 C38 1.390(11) . ?
C37 C36 1.413(11) . ?
C37 C28 1.506(10) 1_455 ?
C36 C35 1.388(12) . ?
C36 H36 0.9300 . ?
C19 C18 1.390(12) . ?
C19 C20 1.407(12) . ?
C19 C10 1.499(10) 1_455 ?
C18 C17 1.380(12) . ?
C18 H18 0.9300 . ?
O3 C2 1.193(15) . ?
O3 Ni2 2.038(10) 2_655 ?
O6 C3 1.173(12) . ?
O6 Ni1 2.044(7) 2_645 ?
C1 O2 1.235(12) . ?
C1 O1 1.255(11) . ?
C1 H1 0.9300 . ?
C2 O4 1.349(16) . ?
C2 H2 0.9300 . ?
C3 O5 1.336(13) . ?
C3 H3 0.9300 . ?
C4 N1 1.312(11) . ?
C4 N2 1.353(11) . ?
C4 H4 0.9300 . ?
C5 N1 1.373(11) . ?
C5 C6 1.375(12) . ?
C5 H5 0.9300 . ?
C6 N2 1.383(11) . ?
C6 H6 0.9300 . ?
C7 C12 1.374(11) . ?
C7 C8 1.377(12) . ?
C7 N2 1.447(9) . ?
C8 C9 1.411(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(12) . ?
C10 C19 1.499(10) 1_655 ?
C11 C12 1.416(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C20 C21 1.387(13) . ?
C20 H20 0.9300 . ?
C13 N3 1.316(11) . ?
C13 N4 1.336(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.349(12) . ?
C14 N3 1.388(12) . ?
C14 H14 0.9300 . ?
C15 N4 1.386(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(12) . ?
C16 C21 1.387(13) . ?
C16 N4 1.469(10) . ?
C17 H17 0.9300 . ?
C21 H21 0.9300 . ?
C31 N7 1.333(11) . ?
C31 N8 1.375(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(12) . ?
C32 N7 1.380(11) . ?
C32 H32 0.9300 . ?
C33 N8 1.388(11) . ?
C33 H33 0.9300 . ?
C34 C39 1.389(12) . ?
C34 C35 1.403(12) . ?
C34 N8 1.429(10) . ?
C35 H35 0.9300 . ?
C39 C38 1.381(12) . ?
C39 H39 0.9300 . ?
C22 N5 1.334(11) . ?
C22 N6 1.362(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.344(12) . ?
C23 N5 1.393(11) . ?
C23 H23 0.9300 . ?
C24 N6 1.397(11) . ?
C24 H24 0.9300 . ?
C25 C30 1.392(12) . ?
C25 C26 1.402(12) . ?
C25 N6 1.447(10) . ?
C26 C27 1.395(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(12) . ?
C28 C37 1.506(10) 1_655 ?
C29 C30 1.391(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C38 H38 0.9300 . ?
N1 Ni2 2.056(7) . ?
N3 Ni2 2.044(7) . ?
N7 Ni1 2.088(7) . ?
N5 Ni1 2.078(7) . ?
Ni1 O6 2.044(7) 2_655 ?
Ni1 O2 2.098(7) . ?
Ni1 O5 2.116(8) . ?
Ni1 O4 2.142(6) . ?
Ni2 O3 2.038(10) 2_645 ?
Ni2 O1 2.097(8) . ?
Ni2 O1 2.103(7) 3_655 ?
O1 Ni2 2.103(7) 3_655 ?
O1W H1A 0.8439 . ?
O1W H1B 0.8416 . ?
O2W H2A 0.8446 . ?
O2W H2B 0.8361 . ?
O7 N9 1.274(9) . ?
O8 N9 1.273(9) . ?
O9 N9 1.263(9) . ?
O7' N9' 1.267(8) . ?
O8' N9' 1.277(9) . ?
O9' N9' 1.268(8) . ?
O9' O3W 1.59(3) . ?
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
C38 C37 C36 C35 0.3(13) . . . . ?
C28 C37 C36 C35 -177.8(8) 1_455 . . . ?
C20 C19 C18 C17 0.7(13) . . . . ?
C10 C19 C18 C17 -179.7(8) 1_455 . . . ?
Ni2 O3 C2 O4 -1.9(13) 2_655 . . . ?
Ni1 O6 C3 O5 166.1(8) 2_645 . . . ?
N1 C5 C6 N2 -0.8(11) . . . . ?
C12 C7 C8 C9 -3.2(15) . . . . ?
N2 C7 C8 C9 179.7(9) . . . . ?
C7 C8 C9 C10 2.5(16) . . . . ?
C8 C9 C10 C11 -1.2(15) . . . . ?
C8 C9 C10 C19 179.0(9) . . . 1_655 ?
C9 C10 C11 C12 0.6(14) . . . . ?
C19 C10 C11 C12 -179.6(8) 1_655 . . . ?
C8 C7 C12 C11 2.6(14) . . . . ?
N2 C7 C12 C11 179.7(8) . . . . ?
C10 C11 C12 C7 -1.3(14) . . . . ?
C18 C19 C20 C21 0.6(14) . . . . ?
C10 C19 C20 C21 -179.1(9) 1_455 . . . ?
N3 C14 C15 N4 -1.5(12) . . . . ?
C21 C16 C17 C18 1.7(14) . . . . ?
N4 C16 C17 C18 -177.5(8) . . . . ?
C19 C18 C17 C16 -1.9(15) . . . . ?
C19 C20 C21 C16 -0.7(17) . . . . ?
C17 C16 C21 C20 -0.4(15) . . . . ?
N4 C16 C21 C20 178.8(9) . . . . ?
N7 C32 C33 N8 -0.2(11) . . . . ?
C37 C36 C35 C34 -1.6(14) . . . . ?
C39 C34 C35 C36 1.2(13) . . . . ?
N8 C34 C35 C36 -177.6(8) . . . . ?
C35 C34 C39 C38 0.3(14) . . . . ?
N8 C34 C39 C38 179.1(9) . . . . ?
N5 C23 C24 N6 2.2(11) . . . . ?
C30 C25 C26 C27 1.5(13) . . . . ?
N6 C25 C26 C27 -177.5(8) . . . . ?
C25 C26 C27 C28 0.0(13) . . . . ?
C26 C27 C28 C29 -1.1(13) . . . . ?
C26 C27 C28 C37 175.5(8) . . . 1_655 ?
C27 C28 C29 C30 0.7(12) . . . . ?
C37 C28 C29 C30 -175.9(8) 1_655 . . . ?
C28 C29 C30 C25 0.7(13) . . . . ?
C26 C25 C30 C29 -1.9(13) . . . . ?
N6 C25 C30 C29 177.1(8) . . . . ?
C34 C39 C38 C37 -1.6(16) . . . . ?
C36 C37 C38 C39 1.3(14) . . . . ?
C28 C37 C38 C39 179.4(9) 1_455 . . . ?
N2 C4 N1 C5 0.2(13) . . . . ?
N2 C4 N1 Ni2 176.0(7) . . . . ?
C6 C5 N1 C4 0.4(12) . . . . ?
C6 C5 N1 Ni2 -175.4(7) . . . . ?
N1 C4 N2 C6 -0.7(12) . . . . ?
N1 C4 N2 C7 -177.2(9) . . . . ?
C5 C6 N2 C4 0.9(11) . . . . ?
C5 C6 N2 C7 177.4(8) . . . . ?
C12 C7 N2 C4 148.0(10) . . . . ?
C8 C7 N2 C4 -34.9(14) . . . . ?
C12 C7 N2 C6 -27.8(13) . . . . ?
C8 C7 N2 C6 149.3(9) . . . . ?
N4 C13 N3 C14 -1.1(13) . . . . ?
N4 C13 N3 Ni2 -174.5(7) . . . . ?
C15 C14 N3 C13 1.6(12) . . . . ?
C15 C14 N3 Ni2 175.7(7) . . . . ?
N3 C13 N4 C15 0.1(12) . . . . ?
N3 C13 N4 C16 178.0(9) . . . . ?
C14 C15 N4 C13 0.9(12) . . . . ?
C14 C15 N4 C16 -177.1(9) . . . . ?
C17 C16 N4 C13 -155.0(10) . . . . ?
C21 C16 N4 C13 25.8(15) . . . . ?
C17 C16 N4 C15 22.5(13) . . . . ?
C21 C16 N4 C15 -156.7(10) . . . . ?
N8 C31 N7 C32 0.3(11) . . . . ?
N8 C31 N7 Ni1 172.8(6) . . . . ?
C33 C32 N7 C31 -0.1(11) . . . . ?
C33 C32 N7 Ni1 -172.5(6) . . . . ?
N7 C31 N8 C33 -0.4(10) . . . . ?
N7 C31 N8 C34 -176.0(8) . . . . ?
C32 C33 N8 C31 0.4(10) . . . . ?
C32 C33 N8 C34 175.8(8) . . . . ?
C39 C34 N8 C31 -11.6(13) . . . . ?
C35 C34 N8 C31 167.1(9) . . . . ?
C39 C34 N8 C33 173.8(9) . . . . ?
C35 C34 N8 C33 -7.4(13) . . . . ?
N6 C22 N5 C23 1.5(10) . . . . ?
N6 C22 N5 Ni1 -177.0(6) . . . . ?
C24 C23 N5 C22 -2.3(11) . . . . ?
C24 C23 N5 Ni1 176.2(7) . . . . ?
N5 C22 N6 C24 -0.3(10) . . . . ?
N5 C22 N6 C25 172.9(8) . . . . ?
C23 C24 N6 C22 -1.2(10) . . . . ?
C23 C24 N6 C25 -174.4(8) . . . . ?
C30 C25 N6 C22 -157.5(8) . . . . ?
C26 C25 N6 C22 21.5(13) . . . . ?
C30 C25 N6 C24 14.3(13) . . . . ?
C26 C25 N6 C24 -166.7(8) . . . . ?
C22 N5 Ni1 O6 -28.6(8) . . . 2_655 ?
C23 N5 Ni1 O6 153.2(8) . . . 2_655 ?
C22 N5 Ni1 N7 -64(5) . . . . ?
C23 N5 Ni1 N7 118(4) . . . . ?
C22 N5 Ni1 O2 61.1(8) . . . . ?
C23 N5 Ni1 O2 -117.1(8) . . . . ?
C22 N5 Ni1 O5 145.8(8) . . . . ?
C23 N5 Ni1 O5 -32.4(8) . . . . ?
C22 N5 Ni1 O4 -124.7(8) . . . . ?
C23 N5 Ni1 O4 57.1(8) . . . . ?
C31 N7 Ni1 O6 -143.1(8) . . . 2_655 ?
C32 N7 Ni1 O6 27.8(8) . . . 2_655 ?
C31 N7 Ni1 N5 -108(5) . . . . ?
C32 N7 Ni1 N5 63(5) . . . . ?
C31 N7 Ni1 O2 127.1(8) . . . . ?
C32 N7 Ni1 O2 -62.0(8) . . . . ?
C31 N7 Ni1 O5 42.4(8) . . . . ?
C32 N7 Ni1 O5 -146.6(8) . . . . ?
C31 N7 Ni1 O4 -47.2(8) . . . . ?
C32 N7 Ni1 O4 123.8(8) . . . . ?
C13 N3 Ni2 O3 122.6(10) . . . 2_645 ?
C14 N3 Ni2 O3 -49.8(9) . . . 2_645 ?
C13 N3 Ni2 N1 32(3) . . . . ?
C14 N3 Ni2 N1 -140.1(19) . . . . ?
C13 N3 Ni2 O1 -65.3(10) . . . . ?
C14 N3 Ni2 O1 122.3(8) . . . . ?
C13 N3 Ni2 O1 -142.6(10) . . . 3_655 ?
C14 N3 Ni2 O1 45.1(9) . . . 3_655 ?
C4 N1 Ni2 O3 64.6(10) . . . 2_645 ?
C5 N1 Ni2 O3 -120.5(9) . . . 2_645 ?
C4 N1 Ni2 N3 154.8(18) . . . . ?
C5 N1 Ni2 N3 -30(3) . . . . ?
C4 N1 Ni2 O1 -107.5(10) . . . . ?
C5 N1 Ni2 O1 67.5(9) . . . . ?
C4 N1 Ni2 O1 -30.4(10) . . . 3_655 ?
C5 N1 Ni2 O1 144.5(9) . . . 3_655 ?
O2 C1 O1 Ni2 -9.5(13) . . . . ?
O2 C1 O1 Ni2 177.6(6) . . . 3_655 ?
O3 Ni2 O1 C1 -173(2) 2_645 . . . ?
N3 Ni2 O1 C1 88.9(7) . . . . ?
N1 Ni2 O1 C1 -81.1(7) . . . . ?
O1 Ni2 O1 C1 -174.6(8) 3_655 . . . ?
O3 Ni2 O1 Ni2 1(2) 2_645 . . 3_655 ?
N3 Ni2 O1 Ni2 -96.5(3) . . . 3_655 ?
N1 Ni2 O1 Ni2 93.5(3) . . . 3_655 ?
O1 Ni2 O1 Ni2 0.0 3_655 . . 3_655 ?
O1 C1 O2 Ni1 177.3(6) . . . . ?
O6 Ni1 O2 C1 -4.7(8) 2_655 . . . ?
N5 Ni1 O2 C1 -91.2(8) . . . . ?
N7 Ni1 O2 C1 86.0(8) . . . . ?
O5 Ni1 O2 C1 176.8(8) . . . . ?
O4 Ni1 O2 C1 -173(2) . . . . ?
O6 C3 O5 Ni1 173.3(8) . . . . ?
O6 Ni1 O5 C3 16(3) 2_655 . . . ?
N5 Ni1 O5 C3 -58.3(8) . . . . ?
N7 Ni1 O5 C3 123.3(8) . . . . ?
O2 Ni1 O5 C3 32.1(8) . . . . ?
O4 Ni1 O5 C3 -146.9(8) . . . . ?
O3 C2 O4 Ni1 -179.7(9) . . . . ?
O6 Ni1 O4 C2 -174.0(7) 2_655 . . . ?
N5 Ni1 O4 C2 -87.6(7) . . . . ?
N7 Ni1 O4 C2 95.3(7) . . . . ?
O2 Ni1 O4 C2 -6(3) . . . . ?
O5 Ni1 O4 C2 4.3(7) . . . . ?
O3W O9' N9' O7' 8(2) . . . . ?
O3W O9' N9' O8' -167.6(16) . . . . ?
