#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:03:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180024 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/18/7031873.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_7031873
loop_
_publ_author_name
'An, Bing'
'Bai, Yan'
'Wang, Jun-Li'
'Dang, Dong-Bin'
_publ_section_title
;
 Cation-size-controlled assembly of the Ni(Ac)2-1,4-H2NDC system: geminal
 dicationic ionothermal syntheses, crystal structures and magnetic
 properties.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12828
_journal_paper_doi               10.1039/c4dt00987h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C72 H66 N8 Ni3 O18'
_chemical_formula_weight         1507.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 117.7970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1746(9)
_cell_length_b                   15.6375(10)
_cell_length_c                   15.6079(10)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      2.56
_cell_volume                     3276.3(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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16766
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0456
_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)+(0.0436P)²+0.2950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                4169
_reflns_number_total             5774
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031648
_cod_data_source_file            c4dt00987h2.cif
_cod_data_source_block           ddb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7031873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ni1 Ni 0.77469(3) 0.51805(3) 0.51250(3) 0.01829(13) Uani 1 1 d .
Ni2 Ni 1.0000 0.5000 0.5000 0.01581(16) Uani 1 2 d S
O1W O 0.92880(16) 0.48613(13) 0.58566(16) 0.0186(5) Uani 1 1 d .
H1WA H 0.9618 0.5223 0.6424 0.022 Uiso 1 1 calc R
H1WB H 0.9358 0.4273 0.6077 0.022 Uiso 1 1 calc R
O1 O 0.7961(2) 0.60452(19) 0.6154(2) 0.0531(9) Uani 1 1 d .
O2 O 0.9341(2) 0.56819(19) 0.7421(2) 0.0522(9) Uani 1 1 d .
O3 O 0.6169(2) 0.83830(17) 0.8737(2) 0.0530(9) Uani 1 1 d .
O4 O 0.7512(2) 0.91969(17) 0.9156(2) 0.0433(8) Uani 1 1 d .
C1 C 0.8551(3) 0.6078(2) 0.7026(3) 0.0276(9) Uani 1 1 d .
C2 C 0.7006(3) 0.8540(2) 0.8811(3) 0.0311(9) Uani 1 1 d .
C3 C 0.8238(3) 0.6704(2) 0.7578(3) 0.0271(9) Uani 1 1 d .
C4 C 0.7491(3) 0.7262(2) 0.7029(3) 0.0331(10) Uani 1 1 d .
H4A H 0.7238 0.7250 0.6359 0.040 Uiso 1 1 calc R
C5 C 0.7093(3) 0.7850(2) 0.7429(3) 0.0358(10) Uani 1 1 d .
H5A H 0.6584 0.8216 0.7028 0.043 Uiso 1 1 calc R
C6 C 0.7449(3) 0.7888(2) 0.8407(3) 0.0264(9) Uani 1 1 d .
C7 C 0.8227(3) 0.7333(2) 0.9016(3) 0.0254(9) Uani 1 1 d .
C8 C 0.8608(3) 0.7357(3) 1.0033(3) 0.0394(11) Uani 1 1 d .
H8A H 0.8356 0.7755 1.0304 0.047 Uiso 1 1 calc R
C9 C 0.9334(3) 0.6812(3) 1.0622(3) 0.0486(12) Uani 1 1 d .
H9A H 0.9567 0.6834 1.1288 0.058 Uiso 1 1 calc R
C10 C 0.9728(3) 0.6219(3) 1.0230(3) 0.0484(12) Uani 1 1 d .
H10A H 1.0223 0.5845 1.0637 0.058 Uiso 1 1 calc R
C11 C 0.9394(3) 0.6182(3) 0.9248(3) 0.0378(10) Uani 1 1 d .
H11A H 0.9673 0.5786 0.9002 0.045 Uiso 1 1 calc R
C12 C 0.8637(3) 0.6729(2) 0.8606(3) 0.0254(9) Uani 1 1 d .
O5 O 1.05387(17) 0.37910(14) 0.54232(17) 0.0235(6) Uani 1 1 d .
O6 O 1.21086(19) 0.38352(16) 0.5656(2) 0.0375(7) Uani 1 1 d .
O7 O 1.2474(2) 0.06323(18) 0.9027(2) 0.0441(8) Uani 1 1 d .
O8 O 1.38350(18) 0.05782(15) 0.88224(17) 0.0271(6) Uani 1 1 d .
C13 C 1.1402(3) 0.3504(2) 0.5732(2) 0.0206(8) Uani 1 1 d .
C14 C 1.2965(3) 0.0799(2) 0.8589(2) 0.0223(8) Uani 1 1 d .
C15 C 1.1660(3) 0.2692(2) 0.6323(2) 0.0205(8) Uani 1 1 d .
C16 C 1.1435(3) 0.2649(2) 0.7072(3) 0.0300(9) Uani 1 1 d .
H16A H 1.1016 0.3056 0.7125 0.036 Uiso 1 1 calc R
C17 C 1.1831(3) 0.1997(2) 0.7762(3) 0.0305(9) Uani 1 1 d .
H17A H 1.1669 0.1982 0.8268 0.037 Uiso 1 1 calc R
C18 C 1.2448(3) 0.1380(2) 0.7716(2) 0.0223(8) Uani 1 1 d .
C19 C 1.2606(3) 0.1348(2) 0.6882(2) 0.0206(8) Uani 1 1 d .
C20 C 1.3143(3) 0.0679(2) 0.6725(3) 0.0278(9) Uani 1 1 d .
H20A H 1.3417 0.0246 0.7183 0.033 Uiso 1 1 calc R
C21 C 1.3264(3) 0.0659(2) 0.5916(3) 0.0365(10) Uani 1 1 d .
H21A H 1.3615 0.0213 0.5821 0.044 Uiso 1 1 calc R
C22 C 1.2860(3) 0.1312(3) 0.5224(3) 0.0383(10) Uani 1 1 d .
H22A H 1.2936 0.1286 0.4667 0.046 Uiso 1 1 calc R
C23 C 1.2361(3) 0.1980(2) 0.5349(3) 0.0315(9) Uani 1 1 d .
H23A H 1.2116 0.2414 0.4890 0.038 Uiso 1 1 calc R
C24 C 1.2212(2) 0.2015(2) 0.6186(2) 0.0212(8) Uani 1 1 d .
N1 N 0.6249(2) 0.54461(19) 0.4501(2) 0.0281(7) Uani 1 1 d .
C25 C 0.5552(3) 0.4867(3) 0.4148(3) 0.0389(10) Uani 1 1 d .
H25A H 0.5675 0.4282 0.4228 0.047 Uiso 1 1 calc R
N2 N 0.4641(2) 0.5206(2) 0.3656(3) 0.0404(9) Uani 1 1 d .
C26 C 0.4768(3) 0.6062(3) 0.3710(3) 0.0521(13) Uani 1 1 d .
H26A H 0.4269 0.6472 0.3434 0.063 Uiso 1 1 calc R
C27 C 0.5760(3) 0.6213(3) 0.4244(3) 0.0478(12) Uani 1 1 d .
H27A H 0.6058 0.6749 0.4408 0.057 Uiso 1 1 calc R
C28 C 0.3742(3) 0.4732(3) 0.3037(4) 0.0625(15) Uani 1 1 d .
H28A H 0.3168 0.5017 0.3024 0.075 Uiso 1 1 calc R
H28B H 0.3781 0.4161 0.3296 0.075 Uiso 1 1 calc R
C29 C 0.3612(5) 0.4671(4) 0.1992(4) 0.0878(14) Uani 1 1 d U
H29A H 0.3001 0.4363 0.1592 0.105 Uiso 1 1 calc R
H29B H 0.3543 0.5244 0.1730 0.105 Uiso 1 1 calc R
C30 C 0.4439(5) 0.4242(4) 0.1929(4) 0.0884(13) Uani 1 1 d U
H30A H 0.4464 0.3656 0.2145 0.106 Uiso 1 1 calc R
H30B H 0.5052 0.4517 0.2387 0.106 Uiso 1 1 calc R
C31 C 0.4437(5) 0.4216(4) 0.0950(4) 0.0864(14) Uani 1 1 d U
H31A H 0.4285 0.4782 0.0663 0.104 Uiso 1 1 calc R
H31B H 0.5096 0.4060 0.1049 0.104 Uiso 1 1 calc R
C32 C 0.3707(4) 0.3603(4) 0.0277(4) 0.0736(17) Uani 1 1 d .
H32A H 0.3038 0.3813 0.0079 0.088 Uiso 1 1 calc R
H32B H 0.3780 0.3059 0.0602 0.088 Uiso 1 1 calc R
C33 C 0.3605(4) 0.4042(3) -0.1329(4) 0.0600(14) Uani 1 1 d .
H33A H 0.3291 0.4567 -0.1394 0.072 Uiso 1 1 calc R
C34 C 0.3894(4) 0.3709(3) -0.1944(4) 0.0552(13) Uani 1 1 d .
H34A H 0.3812 0.3952 -0.2520 0.066 Uiso 1 1 calc R
N3 N 0.3852(3) 0.3478(2) -0.0591(3) 0.0515(10) Uani 1 1 d .
C35 C 0.4293(3) 0.2819(3) -0.0740(3) 0.0496(12) Uani 1 1 d .
H35A H 0.4537 0.2345 -0.0338 0.060 Uiso 1 1 calc R
N4 N 0.4334(3) 0.2942(2) -0.1563(3) 0.0489(9) Uani 1 1 d U
C36 C 0.4803(4) 0.2365(3) -0.1957(4) 0.0659(13) Uani 1 1 d U
H36A H 0.4811 0.1796 -0.1721 0.099 Uiso 1 1 calc R
H36B H 0.5474 0.2549 -0.1760 0.099 Uiso 1 1 calc R
H36C H 0.4434 0.2367 -0.2652 0.099 Uiso 1 1 calc R
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
O1 Ni1 O7 176.26(13) . 4_565
O1 Ni1 O6 86.98(12) . 3_766
O7 Ni1 O6 90.25(12) 4_565 3_766
O1 Ni1 O4 93.94(13) . 2_646
O7 Ni1 O4 88.64(12) 4_565 2_646
O6 Ni1 O4 175.69(11) 3_766 2_646
O1 Ni1 N1 88.46(12) . .
O7 Ni1 N1 88.94(12) 4_565 .
O6 Ni1 N1 88.16(11) 3_766 .
O4 Ni1 N1 87.66(11) 2_646 .
O1 Ni1 O1W 90.08(10) . .
O7 Ni1 O1W 92.69(10) 4_565 .
O6 Ni1 O1W 95.76(9) 3_766 .
O4 Ni1 O1W 88.46(10) 2_646 .
N1 Ni1 O1W 175.75(10) . .
O5 Ni2 O5 180.000(1) . 3_766
O5 Ni2 O8 94.00(10) . 2_756
O5 Ni2 O8 86.00(10) 3_766 2_756
O5 Ni2 O8 86.00(10) . 4_565
O5 Ni2 O8 94.00(10) 3_766 4_565
O8 Ni2 O8 180.000(1) 2_756 4_565
O5 Ni2 O1W 86.87(8) . .
O5 Ni2 O1W 93.13(8) 3_766 .
O8 Ni2 O1W 87.68(9) 2_756 .
O8 Ni2 O1W 92.32(9) 4_565 .
O5 Ni2 O1W 93.13(8) . 3_766
O5 Ni2 O1W 86.87(8) 3_766 3_766
O8 Ni2 O1W 92.32(9) 2_756 3_766
O8 Ni2 O1W 87.68(9) 4_565 3_766
O1W Ni2 O1W 180.000(1) . 3_766
Ni2 O1W Ni1 113.56(10) . .
Ni2 O1W H1WA 108.9 . .
Ni1 O1W H1WA 108.9 . .
Ni2 O1W H1WB 108.9 . .
Ni1 O1W H1WB 108.9 . .
H1WA O1W H1WB 107.7 . .
C1 O1 Ni1 132.4(3) . .
C2 O4 Ni1 128.4(2) . 2_656
O2 C1 O1 124.8(3) . .
O2 C1 C3 122.0(4) . .
O1 C1 C3 113.2(3) . .
O4 C2 O3 126.7(3) . .
O4 C2 C6 115.8(3) . .
O3 C2 C6 117.5(3) . .
C4 C3 C12 118.6(3) . .
C4 C3 C1 116.3(3) . .
C12 C3 C1 125.1(3) . .
C3 C4 C5 122.9(4) . .
C3 C4 H4A 118.5 . .
C5 C4 H4A 118.5 . .
C6 C5 C4 120.1(4) . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
C5 C6 C7 119.8(3) . .
C5 C6 C2 118.4(3) . .
C7 C6 C2 121.8(3) . .
C8 C7 C6 121.0(3) . .
C8 C7 C12 118.8(4) . .
C6 C7 C12 120.2(3) . .
C9 C8 C7 121.5(4) . .
C9 C8 H8A 119.3 . .
C7 C8 H8A 119.3 . .
C8 C9 C10 120.1(4) . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C11 C10 C9 120.6(4) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C10 C11 C12 121.6(4) . .
C10 C11 H11A 119.2 . .
C12 C11 H11A 119.2 . .
C11 C12 C3 124.1(3) . .
C11 C12 C7 117.5(3) . .
C3 C12 C7 118.4(3) . .
C13 O5 Ni2 130.3(2) . .
C13 O6 Ni1 135.2(2) . 3_766
C14 O7 Ni1 131.1(2) . 4_666
C14 O8 Ni2 137.0(2) . 2_746
O6 C13 O5 127.4(3) . .
O6 C13 C15 114.8(3) . .
O5 C13 C15 117.7(3) . .
O8 C14 O7 127.2(3) . .
O8 C14 C18 117.6(3) . .
O7 C14 C18 115.1(3) . .
C16 C15 C24 119.4(3) . .
C16 C15 C13 117.9(3) . .
C24 C15 C13 122.4(3) . .
C15 C16 C17 120.5(3) . .
C15 C16 H16A 119.8 . .
C17 C16 H16A 119.8 . .
C18 C17 C16 122.1(3) . .
C18 C17 H17A 119.0 . .
C16 C17 H17A 119.0 . .
C17 C18 C19 118.8(3) . .
C17 C18 C14 117.1(3) . .
C19 C18 C14 124.1(3) . .
C20 C19 C24 118.8(3) . .
C20 C19 C18 122.5(3) . .
C24 C19 C18 118.7(3) . .
C21 C20 C19 121.1(3) . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C20 C21 C22 119.9(4) . .
C20 C21 H21A 120.1 . .
C22 C21 H21A 120.1 . .
C23 C22 C21 121.6(4) . .
C23 C22 H22A 119.2 . .
C21 C22 H22A 119.2 . .
C22 C23 C24 119.9(3) . .
C22 C23 H23A 120.1 . .
C24 C23 H23A 120.1 . .
C19 C24 C15 119.9(3) . .
C19 C24 C23 118.8(3) . .
C15 C24 C23 121.4(3) . .
C25 N1 C27 105.3(3) . .
C25 N1 Ni1 124.0(3) . .
C27 N1 Ni1 130.1(3) . .
N1 C25 N2 112.6(4) . .
N1 C25 H25A 123.7 . .
N2 C25 H25A 123.7 . .
C25 N2 C26 106.2(4) . .
C25 N2 C28 125.2(4) . .
C26 N2 C28 127.5(4) . .
N2 C26 C27 107.2(4) . .
N2 C26 H26A 126.4 . .
C27 C26 H26A 126.4 . .
C26 C27 N1 108.8(4) . .
C26 C27 H27A 125.6 . .
N1 C27 H27A 125.6 . .
N2 C28 C29 110.5(4) . .
N2 C28 H28A 109.6 . .
C29 C28 H28A 109.6 . .
N2 C28 H28B 109.6 . .
C29 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C30 C29 C28 114.0(5) . .
C30 C29 H29A 108.8 . .
C28 C29 H29A 108.8 . .
C30 C29 H29B 108.8 . .
C28 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
C29 C30 C31 118.5(6) . .
C29 C30 H30A 107.7 . .
C31 C30 H30A 107.7 . .
C29 C30 H30B 107.7 . .
C31 C30 H30B 107.7 . .
H30A C30 H30B 107.1 . .
C32 C31 C30 112.5(5) . .
C32 C31 H31A 109.1 . .
C30 C31 H31A 109.1 . .
C32 C31 H31B 109.1 . .
C30 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C31 C32 N3 110.9(4) . .
C31 C32 H32A 109.5 . .
N3 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
N3 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
C34 C33 N3 107.7(4) . .
C34 C33 H33A 126.2 . .
N3 C33 H33A 126.2 . .
C33 C34 N4 106.7(4) . .
C33 C34 H34A 126.6 . .
N4 C34 H34A 126.6 . .
C35 N3 C33 108.8(4) . .
C35 N3 C32 124.9(4) . .
C33 N3 C32 126.2(4) . .
N3 C35 N4 108.5(4) . .
N3 C35 H35A 125.7 . .
N4 C35 H35A 125.7 . .
C35 N4 C34 108.3(4) . .
C35 N4 C36 125.0(4) . .
C34 N4 C36 126.7(4) . .
N4 C36 H36A 109.5 . .
N4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.007(3) .
Ni1 O7 2.016(2) 4_565
Ni1 O6 2.038(2) 3_766
Ni1 O4 2.046(3) 2_646
Ni1 N1 2.055(3) .
Ni1 O1W 2.129(2) .
Ni2 O5 2.043(2) .
Ni2 O5 2.043(2) 3_766
Ni2 O8 2.071(2) 2_756
Ni2 O8 2.071(2) 4_565
Ni2 O1W 2.085(2) .
Ni2 O1W 2.085(2) 3_766
O1W H1WA 0.9700 .
O1W H1WB 0.9700 .
O1 C1 1.233(4) .
O2 C1 1.229(4) .
O3 C2 1.246(4) .
O4 C2 1.245(4) .
O4 Ni1 2.046(3) 2_656
C1 C3 1.520(5) .
C2 C6 1.510(5) .
C3 C4 1.369(5) .
C3 C12 1.428(5) .
C4 C5 1.398(5) .
C4 H4A 0.9300 .
C5 C6 1.362(5) .
C5 H5A 0.9300 .
C6 C7 1.416(5) .
C7 C8 1.414(5) .
C7 C12 1.435(4) .
C8 C9 1.356(6) .
C8 H8A 0.9300 .
C9 C10 1.390(5) .
C9 H9A 0.9300 .
C10 C11 1.372(6) .
C10 H10A 0.9300 .
C11 C12 1.408(5) .
C11 H11A 0.9300 .
O5 C13 1.249(4) .
O6 C13 1.246(4) .
O6 Ni1 2.038(2) 3_766
O7 C14 1.251(4) .
O7 Ni1 2.016(2) 4_666
O8 C14 1.243(4) .
O8 Ni2 2.071(2) 2_746
C13 C15 1.509(4) .
C14 C18 1.517(5) .
C15 C16 1.364(4) .
C15 C24 1.426(5) .
C16 C17 1.399(5) .
C16 H16A 0.9300 .
C17 C18 1.370(5) .
C17 H17A 0.9300 .
C18 C19 1.431(5) .
C19 C20 1.416(5) .
C19 C24 1.421(4) .
C20 C21 1.359(5) .
C20 H20A 0.9300 .
C21 C22 1.402(5) .
C21 H21A 0.9300 .
C22 C23 1.357(5) .
C22 H22A 0.9300 .
C23 C24 1.427(5) .
C23 H23A 0.9300 .
N1 C25 1.303(5) .
N1 C27 1.368(5) .
C25 N2 1.339(5) .
C25 H25A 0.9300 .
N2 C26 1.349(5) .
N2 C28 1.455(5) .
C26 C27 1.359(6) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C29 1.551(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.467(7) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.526(7) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.471(7) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 N3 1.482(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.332(6) .
C33 N3 1.358(5) .
C33 H33A 0.9300 .
C34 N4 1.368(5) .
C34 H34A 0.9300 .
N3 C35 1.307(5) .
C35 N4 1.328(5) .
C35 H35A 0.9300 .
N4 C36 1.452(5) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
