#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:18:16 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179571 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/36/4503661.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_4503661
loop_
_publ_author_name
'Qin, Chao'
'Wang, Xin-Long'
'Yuan, Ling'
'Wang, En-Bo'
_publ_section_title
;
 Chiral Self-Threading Frameworks Based on Polyoxometalate Building Blocks
 Comprising Unprecedented Tri-Flexure Helix
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2093
_journal_paper_doi               10.1021/cg800242a
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C48 H66 Mo5 N24 Ni2 O31 P2'
_chemical_formula_weight         2134.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.577(4)
_cell_length_b                   20.125(4)
_cell_length_c                   20.895(4)
_cell_measurement_reflns_used    59115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.98
_cell_volume                     7812(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_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  0.1303
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59115
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         13681
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0736P)²+0.7764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                10532
_reflns_number_total             13681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800242a-file004.cif
_cod_data_source_block           L-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4503661
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
Mo1 Mo 0.66824(5) 0.79407(5) 0.82105(4) 0.0223(2) Uani 1 1 d .
Mo2 Mo 0.68692(5) 0.79047(5) 0.65865(4) 0.0253(2) Uani 1 1 d .
Mo3 Mo 0.63483(5) 0.93782(5) 0.59861(4) 0.0283(2) Uani 1 1 d .
Mo4 Mo 0.60748(5) 1.04602(5) 0.72409(4) 0.0232(2) Uani 1 1 d .
Mo5 Mo 0.59103(5) 0.94142(5) 0.86258(4) 0.0248(2) Uani 1 1 d .
Ni2 Ni 0.54971(7) 0.64200(7) 0.81294(7) 0.0235(3) Uani 1 1 d .
Ni1 Ni 0.71962(7) 1.00812(7) 0.98715(6) 0.0216(3) Uani 1 1 d .
P1 P 0.73135(13) 0.93121(14) 0.74444(13) 0.0212(6) Uani 1 1 d .
P2 P 0.53963(14) 0.87717(14) 0.72348(13) 0.0232(6) Uani 1 1 d .
C1 C 0.6528(6) 0.6047(6) 0.9210(6) 0.035(3) Uani 1 1 d .
H1A H 0.6852 0.6365 0.9066 0.042 Uiso 1 1 calc R
C2 C 0.5643(8) 0.5450(8) 0.9261(8) 0.063(5) Uani 1 1 d .
H2A H 0.5210 0.5239 0.9168 0.076 Uiso 1 1 calc R
C3 C 0.6040(10) 0.4669(9) 1.0122(9) 0.083(6) Uani 1 1 d .
H3A H 0.6149 0.4797 1.0559 0.100 Uiso 1 1 calc R
H3B H 0.5554 0.4494 1.0114 0.100 Uiso 1 1 calc R
C4 C 0.6545(11) 0.4148(9) 0.9917(9) 0.082(6) Uani 1 1 d U
C5 C 0.7068(10) 0.3895(11) 1.0288(10) 0.091(7) Uani 1 1 d .
H5A H 0.7117 0.4053 1.0704 0.109 Uiso 1 1 calc R
C6 C 0.7522(11) 0.3423(10) 1.0083(12) 0.093(7) Uani 1 1 d .
H6A H 0.7895 0.3276 1.0345 0.112 Uiso 1 1 calc R
C7 C 0.7432(12) 0.3162(10) 0.9487(11) 0.083(6) Uani 1 1 d U
C8 C 0.6903(13) 0.3366(11) 0.9088(12) 0.111(7) Uani 1 1 d U
H8A H 0.6844 0.3193 0.8679 0.134 Uiso 1 1 calc R
C9 C 0.6440(12) 0.3868(11) 0.9344(11) 0.102(7) Uani 1 1 d U
H9A H 0.6048 0.4006 0.9101 0.122 Uiso 1 1 calc R
C10 C 0.7984(11) 0.2650(10) 0.9240(11) 0.097(7) Uani 1 1 d .
H10A H 0.8162 0.2796 0.8827 0.116 Uiso 1 1 calc R
H10B H 0.8389 0.2637 0.9532 0.116 Uiso 1 1 calc R
C11 C 0.7281(8) 0.1121(7) 0.8764(6) 0.049(4) Uani 1 1 d .
H11A H 0.7095 0.0828 0.8463 0.059 Uiso 1 1 calc R
C12 C 0.7557(9) 0.1526(7) 0.9614(7) 0.056(4) Uani 1 1 d .
H12A H 0.7627 0.1609 1.0047 0.067 Uiso 1 1 calc R
C13 C 0.4674(7) 0.7581(6) 0.8753(6) 0.040(3) Uani 1 1 d .
H13A H 0.4976 0.7896 0.8569 0.049 Uiso 1 1 calc R
C14 C 0.4154(7) 0.6709(6) 0.9002(6) 0.037(3) Uani 1 1 d .
H14A H 0.4029 0.6261 0.9014 0.044 Uiso 1 1 calc R
C15 C 0.3921(7) 0.8367(6) 0.9395(7) 0.043(3) Uani 1 1 d .
H15A H 0.4164 0.8708 0.9149 0.051 Uiso 1 1 calc R
H15B H 0.3406 0.8424 0.9337 0.051 Uiso 1 1 calc R
C16 C 0.4099(7) 0.8447(6) 1.0077(7) 0.043(3) Uani 1 1 d .
C17 C 0.3575(9) 0.8298(11) 1.0559(8) 0.088(7) Uani 1 1 d .
H17A H 0.3135 0.8116 1.0438 0.105 Uiso 1 1 calc R
C18 C 0.3710(10) 0.8417(11) 1.1197(8) 0.087(6) Uani 1 1 d U
H18A H 0.3352 0.8349 1.1502 0.105 Uiso 1 1 calc R
C19 C 0.4395(10) 0.8642(10) 1.1382(8) 0.080(5) Uani 1 1 d U
C20 C 0.4923(8) 0.8728(9) 1.0947(8) 0.071(5) Uani 1 1 d .
H20A H 0.5390 0.8821 1.1080 0.085 Uiso 1 1 calc R
C21 C 0.4768(7) 0.8675(9) 1.0295(7) 0.058(4) Uani 1 1 d .
H21A H 0.5117 0.8794 0.9998 0.070 Uiso 1 1 calc R
C22 C 0.4527(12) 0.8728(12) 1.2081(9) 0.105(7) Uani 1 1 d U
H22A H 0.4125 0.8967 1.2269 0.127 Uiso 1 1 calc R
H22B H 0.4550 0.8294 1.2282 0.127 Uiso 1 1 calc R
C23 C 0.6245(10) 0.9188(9) 1.2448(8) 0.069(5) Uani 1 1 d .
H23A H 0.6724 0.9098 1.2543 0.083 Uiso 1 1 calc R
C24 C 0.5381(9) 0.9713(9) 1.2201(8) 0.064(5) Uani 1 1 d .
H24A H 0.5068 1.0058 1.2101 0.077 Uiso 1 1 calc R
C25 C 0.5650(6) 1.0484(7) 1.0193(6) 0.038(3) Uani 1 1 d .
H25A H 0.5468 1.0263 0.9837 0.045 Uiso 1 1 calc R
C26 C 0.6322(7) 1.0830(7) 1.0926(6) 0.041(3) Uani 1 1 d .
H26A H 0.6733 1.0893 1.1172 0.049 Uiso 1 1 calc R
C27 C 0.4502(7) 1.1054(8) 1.0568(8) 0.064(5) Uani 1 1 d .
H27A H 0.4303 1.0890 1.0169 0.077 Uiso 1 1 calc R
H27B H 0.4486 1.1535 1.0550 0.077 Uiso 1 1 calc R
C28 C 0.4026(7) 1.0838(9) 1.1088(8) 0.063(5) Uani 1 1 d .
C29 C 0.3567(9) 1.0338(10) 1.1008(9) 0.086(6) Uani 1 1 d U
H29A H 0.3605 1.0052 1.0660 0.103 Uiso 1 1 calc R
C30 C 0.3040(12) 1.0262(11) 1.1450(10) 0.108(7) Uani 1 1 d U
H30A H 0.2690 0.9938 1.1385 0.130 Uiso 1 1 calc R
C31 C 0.3006(9) 1.0643(9) 1.1985(10) 0.081(5) Uani 1 1 d U
C32 C 0.3537(10) 1.1094(11) 1.2069(10) 0.101(7) Uani 1 1 d U
H32A H 0.3534 1.1359 1.2434 0.122 Uiso 1 1 calc R
C33 C 0.4062(8) 1.1170(10) 1.1648(8) 0.081(5) Uani 1 1 d U
H33A H 0.4450 1.1447 1.1737 0.097 Uiso 1 1 calc R
C34 C 0.2399(13) 1.0572(11) 1.2452(11) 0.114(8) Uani 1 1 d U
H34A H 0.2588 1.0683 1.2872 0.137 Uiso 1 1 calc R
H34B H 0.2046 1.0910 1.2347 0.137 Uiso 1 1 calc R
C35 C 0.1317(12) 0.9771(7) 1.2379(9) 0.086(7) Uani 1 1 d .
H35A H 0.0935 1.0064 1.2317 0.103 Uiso 1 1 calc R
C36 C 0.1971(7) 0.8938(7) 1.2504(7) 0.047(3) Uani 1 1 d .
H36A H 0.2114 0.8495 1.2506 0.056 Uiso 1 1 calc R
C37 C 0.7239(6) 0.9060(7) 1.0985(5) 0.036(3) Uani 1 1 d .
H37A H 0.7367 0.9392 1.1273 0.044 Uiso 1 1 calc R
C38 C 0.6915(6) 0.8585(6) 1.0167(5) 0.032(3) Uani 1 1 d .
H38A H 0.6759 0.8496 0.9753 0.038 Uiso 1 1 calc R
C39 C 0.6891(7) 0.7429(6) 1.0559(7) 0.047(3) Uani 1 1 d .
H39A H 0.7264 0.7218 1.0813 0.057 Uiso 1 1 calc R
H39B H 0.6956 0.7291 1.0119 0.057 Uiso 1 1 calc R
C40 C 0.6158(6) 0.7181(6) 1.0792(6) 0.040(3) Uani 1 1 d .
C41 C 0.5625(8) 0.7039(9) 1.0379(7) 0.066(5) Uani 1 1 d .
H41A H 0.5694 0.7116 0.9945 0.079 Uiso 1 1 calc R
C42 C 0.4977(8) 0.6780(7) 1.0589(6) 0.048(4) Uani 1 1 d .
H42A H 0.4634 0.6646 1.0291 0.057 Uiso 1 1 calc R
C43 C 0.4829(7) 0.6718(7) 1.1237(7) 0.048(4) Uani 1 1 d .
C44 C 0.5367(9) 0.6948(9) 1.1640(6) 0.080(6) Uani 1 1 d .
H44A H 0.5284 0.6928 1.2079 0.095 Uiso 1 1 calc R
C45 C 0.6000(9) 0.7200(10) 1.1443(7) 0.081(6) Uani 1 1 d .
H45A H 0.6324 0.7381 1.1734 0.098 Uiso 1 1 calc R
C46 C 0.4122(7) 0.6503(8) 1.1484(7) 0.058(4) Uani 1 1 d .
H46A H 0.3784 0.6868 1.1447 0.070 Uiso 1 1 calc R
H46B H 0.4169 0.6395 1.1935 0.070 Uiso 1 1 calc R
C47 C 0.3199(7) 0.5900(7) 1.0853(6) 0.043(3) Uani 1 1 d .
H47A H 0.2878 0.6252 1.0815 0.052 Uiso 1 1 calc R
C48 C 0.3709(6) 0.4951(7) 1.0794(6) 0.040(3) Uani 1 1 d .
H48A H 0.3802 0.4509 1.0695 0.048 Uiso 1 1 calc R
N1 N 0.5886(5) 0.5979(5) 0.8954(5) 0.042(3) Uani 1 1 d .
N2 N 0.6685(6) 0.5640(6) 0.9682(5) 0.054(3) Uani 1 1 d .
N3 N 0.6081(6) 0.5264(6) 0.9704(6) 0.055(3) Uani 1 1 d .
N4 N 0.7316(5) 0.0957(5) 0.9390(4) 0.032(2) Uani 1 1 d .
N5 N 0.7519(8) 0.1705(6) 0.8598(5) 0.059(4) Uani 1 1 d .
N6 N 0.7687(7) 0.1957(6) 0.9170(7) 0.066(4) Uani 1 1 d .
N7 N 0.4705(5) 0.6932(4) 0.8659(4) 0.030(2) Uani 1 1 d .
N8 N 0.3793(6) 0.7169(6) 0.9328(5) 0.045(3) Uani 1 1 d .
N9 N 0.4136(5) 0.7706(5) 0.9156(5) 0.038(3) Uani 1 1 d .
N10 N 0.6033(7) 0.9798(7) 1.2336(6) 0.064(4) Uani 1 1 d .
H10C H 0.6277 1.0160 1.2351 0.077 Uiso 1 1 calc R
N11 N 0.5780(11) 0.8715(8) 1.2424(8) 0.093(5) Uani 1 1 d .
N12 N 0.5191(10) 0.9088(9) 1.2216(7) 0.090(5) Uani 1 1 d .
N13 N 0.6309(5) 1.0476(5) 1.0365(4) 0.029(2) Uani 1 1 d .
N14 N 0.5683(6) 1.1069(6) 1.1077(6) 0.053(3) Uani 1 1 d .
N15 N 0.5256(5) 1.0855(5) 1.0595(5) 0.035(2) Uani 1 1 d .
N16 N 0.1289(5) 0.9109(5) 1.2348(5) 0.040(3) Uani 1 1 d .
N17 N 0.2418(8) 0.9402(9) 1.2650(7) 0.085(5) Uani 1 1 d .
N18 N 0.2007(9) 0.9936(8) 1.2517(8) 0.086(5) Uani 1 1 d U
N19 N 0.7094(5) 0.9200(5) 1.0381(4) 0.030(2) Uani 1 1 d .
N20 N 0.7195(6) 0.8431(5) 1.1166(5) 0.040(3) Uani 1 1 d .
N21 N 0.6986(5) 0.8147(5) 1.0596(5) 0.034(2) Uani 1 1 d .
N22 N 0.3099(5) 0.5274(5) 1.0621(4) 0.033(2) Uani 1 1 d .
N23 N 0.4165(6) 0.5339(6) 1.1125(5) 0.046(3) Uani 1 1 d .
N24 N 0.3831(5) 0.5918(6) 1.1140(5) 0.047(3) Uani 1 1 d .
O1 O 0.7332(4) 0.7827(4) 0.8773(4) 0.0358(19) Uani 1 1 d .
O2 O 0.6202(4) 0.7213(4) 0.8251(3) 0.0282(17) Uani 1 1 d .
O3 O 0.6039(4) 0.8471(4) 0.8718(4) 0.0354(19) Uani 1 1 d .
O4 O 0.7216(4) 0.7784(4) 0.7459(3) 0.0273(17) Uani 1 1 d .
O5 O 0.5901(4) 0.8174(4) 0.7285(4) 0.0344(8) Uani 1 1 d .
O6 O 0.6914(4) 0.8984(4) 0.8000(4) 0.0344(8) Uani 1 1 d .
O7 O 0.7659(5) 0.7824(5) 0.6188(4) 0.045(2) Uani 1 1 d .
O8 O 0.6472(5) 0.7158(4) 0.6460(4) 0.039(2) Uani 1 1 d .
O9 O 0.6334(4) 0.8422(4) 0.5989(4) 0.0356(19) Uani 1 1 d .
O10 O 0.7107(4) 0.8987(4) 0.6806(4) 0.0344(8) Uani 1 1 d .
O11 O 0.7122(4) 0.9517(4) 0.5545(3) 0.0304(18) Uani 1 1 d .
O12 O 0.5666(4) 0.9497(5) 0.5471(4) 0.048(2) Uani 1 1 d .
O13 O 0.6366(5) 1.0213(5) 0.6409(4) 0.052(3) Uani 1 1 d .
O14 O 0.5203(4) 1.0653(4) 0.7054(4) 0.0354(19) Uani 1 1 d .
O15 O 0.6441(5) 1.1208(4) 0.7343(4) 0.045(2) Uani 1 1 d .
O16 O 0.5738(4) 0.9346(4) 0.6889(4) 0.0344(8) Uani 1 1 d .
O17 O 0.5184(4) 0.8991(4) 0.7917(4) 0.0344(8) Uani 1 1 d .
O18 O 0.7162(4) 1.0042(4) 0.7435(4) 0.0344(8) Uani 1 1 d .
O19 O 0.5929(5) 1.0150(5) 0.8091(4) 0.053(3) Uani 1 1 d .
O20 O 0.5138(4) 0.9554(4) 0.9032(4) 0.045(2) Uani 1 1 d .
O21 O 0.6547(4) 0.9676(4) 0.9164(3) 0.0258(17) Uani 1 1 d .
O22 O 0.4704(5) 0.8565(6) 0.6891(5) 0.066(3) Uani 1 1 d .
O23 O 0.8125(4) 0.9199(4) 0.7568(5) 0.047(2) Uani 1 1 d .
O24 O 0.5151(4) 0.6896(5) 0.7303(4) 0.044(2) Uani 1 1 d .
O1W O 0.7493(5) 0.2401(5) 0.7348(5) 0.059(3) Uani 1 1 d .
H1 H 0.7619 0.2289 0.7724 0.071 Uiso 1 1 d R
H2 H 0.7153 0.2145 0.7233 0.071 Uiso 1 1 d R
O2W O 0.6237(11) 0.5568(17) 0.5973(10) 0.239(14) Uani 1 1 d .
H3 H 0.6348 0.5714 0.5604 0.287 Uiso 1 1 d R
H4 H 0.5805 0.5431 0.5956 0.287 Uiso 1 1 d R
O3W O 0.4985(9) 0.6212(8) 0.6245(6) 0.122(6) Uani 1 1 d .
H5 H 0.5074 0.6511 0.6522 0.146 Uiso 1 1 d R
H6 H 0.4539 0.6232 0.6156 0.146 Uiso 1 1 d R
O4W O 0.5399(11) 0.7800(12) 0.5098(11) 0.208(11) Uani 1 1 d .
H7 H 0.5665 0.8099 0.5261 0.249 Uiso 1 1 d R
H8 H 0.4966 0.7937 0.5118 0.249 Uiso 1 1 d R
O5W O 0.2635(10) 0.9501(10) 0.9193(9) 0.148(7) Uani 1 1 d .
O6W O 0.3863(7) 0.7656(7) 0.7320(7) 0.105(4) Uani 1 1 d U
H9 H 0.4065 0.8015 0.7204 0.126 Uiso 1 1 d R
H10 H 0.4178 0.7350 0.7303 0.126 Uiso 1 1 d R
O7W O 0.4261(15) 0.7170(14) 0.5599(13) 0.234(12) Uani 1 1 d U
H11 H 0.4424 0.6783 0.5675 0.281 Uiso 1 1 d R
H12 H 0.4595 0.7395 0.5425 0.281 Uiso 1 1 d 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'
P P 0.1023 0.0942 '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'
Mo Mo -1.6832 0.6857 '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 Mo1 O2 102.7(4) . .
O1 Mo1 O4 100.4(3) . .
O2 Mo1 O4 99.9(3) . .
O1 Mo1 O3 97.7(4) . .
O2 Mo1 O3 97.1(3) . .
O4 Mo1 O3 151.7(3) . .
O1 Mo1 O6 97.4(3) . .
O2 Mo1 O6 158.5(3) . .
O4 Mo1 O6 83.7(3) . .
O3 Mo1 O6 72.6(3) . .
O1 Mo1 O5 170.7(3) . .
O2 Mo1 O5 84.0(3) . .
O4 Mo1 O5 71.8(3) . .
O3 Mo1 O5 87.7(3) . .
O6 Mo1 O5 77.0(3) . .
O8 Mo2 O7 102.5(4) . .
O8 Mo2 O9 98.9(4) . .
O7 Mo2 O9 100.5(4) . .
O8 Mo2 O4 100.3(3) . .
O7 Mo2 O4 99.3(4) . .
O9 Mo2 O4 148.6(3) . .
O8 Mo2 O10 165.3(4) . .
O7 Mo2 O10 91.3(4) . .
O9 Mo2 O10 73.1(3) . .
O4 Mo2 O10 82.3(3) . .
O8 Mo2 O5 88.2(3) . .
O7 Mo2 O5 167.9(4) . .
O9 Mo2 O5 83.3(3) . .
O4 Mo2 O5 72.8(3) . .
O10 Mo2 O5 78.7(3) . .
O12 Mo3 O11 105.2(4) . .
O12 Mo3 O13 100.7(4) . .
O11 Mo3 O13 95.2(4) . .
O12 Mo3 O9 97.7(4) . .
O11 Mo3 O9 100.0(4) . .
O13 Mo3 O9 152.1(3) . .
O12 Mo3 O16 99.5(4) . .
O11 Mo3 O16 152.7(3) . .
O13 Mo3 O16 68.7(4) . .
O9 Mo3 O16 87.8(3) . .
O12 Mo3 O10 164.9(4) . .
O11 Mo3 O10 86.8(3) . .
O13 Mo3 O10 87.0(3) . .
O9 Mo3 O10 70.8(3) . .
O16 Mo3 O10 71.0(3) . .
O15 Mo4 O14 102.2(4) . .
O15 Mo4 O13 103.8(5) . .
O14 Mo4 O13 96.9(4) . .
O15 Mo4 O19 103.6(5) . .
O14 Mo4 O19 98.8(4) . .
O13 Mo4 O19 144.6(4) . .
O15 Mo4 O18 86.9(4) . .
O14 Mo4 O18 170.7(3) . .
O13 Mo4 O18 78.9(3) . .
O19 Mo4 O18 80.5(3) . .
O15 Mo4 O16 166.8(4) . .
O14 Mo4 O16 84.1(3) . .
O13 Mo4 O16 63.6(4) . .
O19 Mo4 O16 86.7(4) . .
O18 Mo4 O16 86.6(3) . .
O20 Mo5 O21 101.8(4) . .
O20 Mo5 O19 100.7(4) . .
O21 Mo5 O19 97.9(4) . .
O20 Mo5 O3 102.7(4) . .
O21 Mo5 O3 98.8(3) . .
O19 Mo5 O3 147.7(4) . .
O20 Mo5 O17 83.2(4) . .
O21 Mo5 O17 173.6(3) . .
O19 Mo5 O17 85.1(4) . .
O3 Mo5 O17 76.0(3) . .
O20 Mo5 O6 168.0(4) . .
O21 Mo5 O6 86.2(3) . .
O19 Mo5 O6 86.9(3) . .
O3 Mo5 O6 66.9(3) . .
O17 Mo5 O6 88.3(3) . .
O14 Ni2 N1 93.1(4) 4_646 .
O14 Ni2 N16 88.5(4) 4_646 3_567
N1 Ni2 N16 86.1(4) . 3_567
O14 Ni2 O24 89.8(3) 4_646 .
N1 Ni2 O24 177.0(4) . .
N16 Ni2 O24 93.3(4) 3_567 .
O14 Ni2 O2 176.2(3) 4_646 .
N1 Ni2 O2 90.4(4) . .
N16 Ni2 O2 90.3(4) 3_567 .
O24 Ni2 O2 86.7(3) . .
O14 Ni2 N7 91.4(3) 4_646 .
N1 Ni2 N7 90.9(4) . .
N16 Ni2 N7 177.0(4) 3_567 .
O24 Ni2 N7 89.7(4) . .
O2 Ni2 N7 90.0(3) . .
N4 Ni1 O11 86.0(4) 1_565 2_675
N4 Ni1 O21 93.0(3) 1_565 .
O11 Ni1 O21 177.4(3) 2_675 .
N4 Ni1 N19 178.4(4) 1_565 .
O11 Ni1 N19 92.4(3) 2_675 .
O21 Ni1 N19 88.6(3) . .
N4 Ni1 N22 88.0(4) 1_565 3_567
O11 Ni1 N22 88.7(3) 2_675 3_567
O21 Ni1 N22 88.9(3) . 3_567
N19 Ni1 N22 91.9(4) . 3_567
N4 Ni1 N13 90.1(4) 1_565 .
O11 Ni1 N13 89.9(3) 2_675 .
O21 Ni1 N13 92.4(3) . .
N19 Ni1 N13 90.0(4) . .
N22 Ni1 N13 177.7(4) 3_567 .
O18 P1 O6 110.1(4) . .
O18 P1 O10 111.2(4) . .
O6 P1 O10 110.7(4) . .
O18 P1 O23 109.3(5) . .
O6 P1 O23 106.4(5) . .
O10 P1 O23 109.0(5) . .
O16 P2 O5 112.2(4) . .
O16 P2 O22 109.8(5) . .
O5 P2 O22 109.5(6) . .
O16 P2 O17 109.4(5) . .
O5 P2 O17 108.6(4) . .
O22 P2 O17 107.3(5) . .
N1 C1 N2 116.3(11) . .
N1 C1 C2 39.5(7) . .
N2 C1 C2 76.9(8) . .
N1 C1 H1A 121.9 . .
N2 C1 H1A 121.9 . .
C2 C1 H1A 161.0 . .
N3 C2 N1 111.5(14) . .
N3 C2 C1 72.5(9) . .
N1 C2 C1 39.2(7) . .
N3 C2 H2A 124.2 . .
N1 C2 H2A 124.2 . .
C1 C2 H2A 162.9 . .
C4 C3 N3 111.8(15) . .
C4 C3 H3A 109.3 . .
N3 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
N3 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
C9 C4 C5 117(2) . .
C9 C4 C3 117.9(17) . .
C5 C4 C3 124.4(19) . .
C6 C5 C4 123(2) . .
C6 C5 H5A 118.6 . .
C4 C5 H5A 118.6 . .
C5 C6 C7 119(2) . .
C5 C6 H6A 120.4 . .
C7 C6 H6A 120.4 . .
C8 C7 C6 122(2) . .
C8 C7 C10 119(2) . .
C6 C7 C10 119(2) . .
C7 C8 C9 115(2) . .
C7 C8 H8A 122.5 . .
C9 C8 H8A 122.5 . .
C4 C9 C8 122.9(19) . .
C4 C9 H9A 118.5 . .
C8 C9 H9A 118.5 . .
N6 C10 C7 114.1(16) . .
N6 C10 H10A 108.7 . .
C7 C10 H10A 108.7 . .
N6 C10 H10B 108.7 . .
C7 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
N5 C11 N4 117.6(12) . .
N5 C11 C12 77.6(9) . .
N4 C11 C12 40.1(7) . .
N5 C11 H11A 121.2 . .
N4 C11 H11A 121.2 . .
C12 C11 H11A 161.0 . .
N6 C12 N4 113.1(13) . .
N6 C12 C11 71.8(9) . .
N4 C12 C11 41.4(7) . .
N6 C12 H12A 123.4 . .
N4 C12 H12A 123.4 . .
C11 C12 H12A 164.6 . .
N7 C13 N9 108.3(11) . .
N7 C13 H13A 125.8 . .
N9 C13 H13A 125.8 . .
N7 C14 N8 115.4(10) . .
N7 C14 H14A 122.3 . .
N8 C14 H14A 122.3 . .
C16 C15 N9 111.5(11) . .
C16 C15 H15A 109.3 . .
N9 C15 H15A 109.3 . .
C16 C15 H15B 109.3 . .
N9 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
C21 C16 C17 116.3(13) . .
C21 C16 C15 123.5(12) . .
C17 C16 C15 120.2(12) . .
C18 C17 C16 121.3(14) . .
C18 C17 H17A 119.3 . .
C16 C17 H17A 119.3 . .
C17 C18 C19 119.1(16) . .
C17 C18 H18A 120.4 . .
C19 C18 H18A 120.4 . .
C20 C19 C18 121.0(15) . .
C20 C19 C22 121.7(15) . .
C18 C19 C22 117.1(16) . .
C19 C20 C21 119.8(14) . .
C19 C20 H20A 120.1 . .
C21 C20 H20A 120.1 . .
C20 C21 C16 121.8(13) . .
C20 C21 H21A 119.1 . .
C16 C21 H21A 119.1 . .
N12 C22 C19 112.7(15) . .
N12 C22 H22A 109.1 . .
C19 C22 H22A 109.1 . .
N12 C22 H22B 109.0 . .
C19 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
N11 C23 N10 119.0(19) . .
N11 C23 C24 80.9(14) . .
N10 C23 C24 38.2(9) . .
N11 C23 H23A 120.5 . .
N10 C23 H23A 120.5 . .
C24 C23 H23A 158.5 . .
N10 C24 N12 112.7(18) . .
N10 C24 C23 40.1(9) . .
N12 C24 C23 72.6(13) . .
N10 C24 H24A 123.7 . .
N12 C24 H24A 123.7 . .
C23 C24 H24A 163.8 . .
N13 C25 N15 110.7(10) . .
N13 C25 H25A 124.7 . .
N15 C25 H25A 124.7 . .
N14 C26 N13 112.2(11) . .
N14 C26 H26A 123.9 . .
N13 C26 H26A 123.9 . .
N15 C27 C28 117.9(13) . .
N15 C27 H27A 107.8 . .
C28 C27 H27A 107.8 . .
N15 C27 H27B 107.8 . .
C28 C27 H27B 107.8 . .
H27A C27 H27B 107.2 . .
C29 C28 C33 121.1(17) . .
C29 C28 C27 121.1(14) . .
C33 C28 C27 117.8(16) . .
C28 C29 C30 117.6(17) . .
C28 C29 H29A 121.2 . .
C30 C29 H29A 121.2 . .
C29 C30 C31 122.0(19) . .
C29 C30 H30A 119.0 . .
C31 C30 H30A 119.0 . .
C32 C31 C30 117.0(18) . .
C32 C31 C34 121.9(18) . .
C30 C31 C34 121.1(17) . .
C33 C32 C31 121.9(18) . .
C33 C32 H32A 119.1 . .
C31 C32 H32A 119.1 . .
C32 C33 C28 119.0(16) . .
C32 C33 H33A 120.5 . .
C28 C33 H33A 120.5 . .
N18 C34 C31 120.8(19) . .
N18 C34 H34A 107.1 . .
C31 C34 H34A 107.1 . .
N18 C34 H34B 107.1 . .
C31 C34 H34B 107.1 . .
H34A C34 H34B 106.8 . .
N16 C35 N18 106.9(15) . .
N16 C35 H35A 126.6 . .
N18 C35 H35A 126.6 . .
N17 C36 N16 118.5(14) . .
N17 C36 H36A 120.8 . .
N16 C36 H36A 120.8 . .
N19 C37 N20 117.7(12) . .
N19 C37 H37A 121.2 . .
N20 C37 H37A 121.2 . .
N21 C38 N19 112.1(10) . .
N21 C38 H38A 123.9 . .
N19 C38 H38A 123.9 . .
N21 C39 C40 114.5(11) . .
N21 C39 H39A 108.6 . .
C40 C39 H39A 108.6 . .
N21 C39 H39B 108.6 . .
C40 C39 H39B 108.6 . .
H39A C39 H39B 107.6 . .
C41 C40 C45 118.6(12) . .
C41 C40 C39 121.4(12) . .
C45 C40 C39 119.3(12) . .
C40 C41 C42 121.2(13) . .
C40 C41 H41A 119.4 . .
C42 C41 H41A 119.4 . .
C41 C42 C43 121.0(13) . .
C41 C42 H42A 119.5 . .
C43 C42 H42A 119.5 . .
C42 C43 C44 114.9(13) . .
C42 C43 C46 123.0(13) . .
C44 C43 C46 121.7(13) . .
C45 C44 C43 124.7(14) . .
C45 C44 H44A 117.6 . .
C43 C44 H44A 117.6 . .
C44 C45 C40 118.2(13) . .
C44 C45 H45A 120.9 . .
C40 C45 H45A 120.9 . .
C43 C46 N24 112.8(11) . .
C43 C46 H46A 109.0 . .
N24 C46 H46A 109.0 . .
C43 C46 H46B 109.0 . .
N24 C46 H46B 109.0 . .
H46A C46 H46B 107.8 . .
N24 C47 N22 108.0(13) . .
N24 C47 H47A 126.0 . .
N22 C47 H47A 126.0 . .
N23 C48 N22 112.7(12) . .
N23 C48 H48A 123.6 . .
N22 C48 H48A 123.6 . .
C1 N1 C2 101.3(11) . .
C1 N1 Ni2 127.7(9) . .
C2 N1 Ni2 129.0(10) . .
C1 N2 N3 100.9(10) . .
C2 N3 N2 109.6(11) . .
C2 N3 C3 128.8(13) . .
N2 N3 C3 120.9(11) . .
C12 N4 C11 98.5(11) . .
C12 N4 Ni1 127.8(9) . 1_545
C11 N4 Ni1 133.1(9) . 1_545
C11 N5 N6 100.5(11) . .
C12 N6 N5 110.2(11) . .
C12 N6 C10 128.3(14) . .
N5 N6 C10 121.5(13) . .
C13 N7 C14 102.7(10) . .
C13 N7 Ni2 126.3(8) . .
C14 N7 Ni2 130.9(8) . .
N9 N8 C14 100.9(9) . .
N8 N9 C13 112.6(10) . .
N8 N9 C15 121.4(9) . .
C13 N9 C15 126.0(11) . .
C24 N10 C23 101.7(15) . .
C24 N10 H10C 129.1 . .
C23 N10 H10C 129.1 . .
C23 N11 N12 98.0(17) . .
C24 N12 N11 108.3(16) . .
C24 N12 C22 135(2) . .
N11 N12 C22 117.1(18) . .
C25 N13 C26 104.6(10) . .
C25 N13 Ni1 128.2(8) . .
C26 N13 Ni1 127.0(8) . .
C26 N14 N15 103.5(10) . .
C25 N15 N14 108.9(9) . .
C25 N15 C27 130.8(11) . .
N14 N15 C27 120.3(11) . .
C35 N16 C36 101.9(13) . .
C35 N16 Ni2 124.3(10) . 3_467
C36 N16 Ni2 130.6(9) . 3_467
C36 N17 N18 99.6(12) . .
N17 N18 C35 112.6(13) . .
N17 N18 C34 115.6(16) . .
C35 N18 C34 131.1(19) . .
C37 N19 C38 99.8(10) . .
C37 N19 Ni1 130.8(9) . .
C38 N19 Ni1 129.2(7) . .
C37 N20 N21 99.6(9) . .
C38 N21 N20 110.7(10) . .
C38 N21 C39 129.9(11) . .
N20 N21 C39 119.4(10) . .
C48 N22 C47 103.6(11) . .
C48 N22 Ni1 129.6(8) . 3_467
C47 N22 Ni1 126.8(9) . 3_467
N24 N23 C48 103.3(10) . .
C47 N24 N23 112.4(11) . .
C47 N24 C46 124.6(13) . .
N23 N24 C46 122.8(11) . .
Mo1 O2 Ni2 167.3(4) . .
Mo1 O3 Mo5 124.8(4) . .
Mo1 O4 Mo2 125.8(4) . .
P2 O5 Mo2 127.0(4) . .
P2 O5 Mo1 124.4(4) . .
Mo2 O5 Mo1 89.6(3) . .
P1 O6 Mo1 131.6(5) . .
P1 O6 Mo5 128.7(4) . .
Mo1 O6 Mo5 94.7(3) . .
Mo2 O9 Mo3 122.8(4) . .
P1 O10 Mo2 129.3(5) . .
P1 O10 Mo3 129.7(4) . .
Mo2 O10 Mo3 93.3(3) . .
Mo3 O11 Ni1 159.8(4) . 2_674
Mo4 O13 Mo3 131.0(5) . .
Mo4 O14 Ni2 144.3(5) . 4_656
P2 O16 Mo3 130.7(5) . .
P2 O16 Mo4 132.1(4) . .
Mo3 O16 Mo4 95.7(3) . .
P2 O17 Mo5 125.6(5) . .
P1 O18 Mo4 122.9(5) . .
Mo5 O19 Mo4 145.8(6) . .
Mo5 O21 Ni1 171.4(5) . .
H1 O1W H2 107.8 . .
H3 O2W H4 107.6 . .
H5 O3W H6 107.7 . .
H7 O4W H8 107.6 . .
H9 O6W H10 107.5 . .
H11 O7W H12 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.700(8) .
Mo1 O2 1.718(7) .
Mo1 O4 1.884(7) .
Mo1 O3 1.921(8) .
Mo1 O6 2.188(8) .
Mo1 O5 2.464(8) .
Mo2 O8 1.694(8) .
Mo2 O7 1.695(8) .
Mo2 O9 1.906(7) .
Mo2 O4 1.948(7) .
Mo2 O10 2.268(8) .
Mo2 O5 2.379(8) .
Mo3 O12 1.679(8) .
Mo3 O11 1.731(7) .
Mo3 O13 1.899(9) .
Mo3 O9 1.924(8) .
Mo3 O16 2.203(8) .
Mo3 O10 2.354(8) .
Mo4 O15 1.666(8) .
Mo4 O14 1.711(7) .
Mo4 O13 1.887(8) .
Mo4 O19 1.902(8) .
Mo4 O18 2.226(8) .
Mo4 O16 2.442(8) .
Mo5 O20 1.690(8) .
Mo5 O21 1.714(7) .
Mo5 O19 1.856(9) .
Mo5 O3 1.923(8) .
Mo5 O17 2.177(8) .
Mo5 O6 2.437(8) .
Ni2 O14 2.055(8) 4_646
Ni2 N1 2.070(11) .
Ni2 N16 2.072(10) 3_567
Ni2 O24 2.077(8) .
Ni2 O2 2.080(7) .
Ni2 N7 2.110(9) .
Ni1 N4 2.041(10) 1_565
Ni1 O11 2.058(7) 2_675
Ni1 O21 2.076(7) .
Ni1 N19 2.077(9) .
Ni1 N22 2.094(10) 3_567
Ni1 N13 2.100(9) .
P1 O18 1.496(8) .
P1 O6 1.527(8) .
P1 O10 1.535(8) .
P1 O23 1.546(8) .
P2 O16 1.503(8) .
P2 O5 1.528(8) .
P2 O22 1.530(10) .
P2 O17 1.543(8) .
C1 N1 1.313(15) .
C1 N2 1.314(16) .
C1 C2 2.038(19) .
C1 H1A 0.9300 .
C2 N3 1.289(17) .
C2 N1 1.322(17) .
C2 H2A 0.9300 .
C3 C4 1.47(3) .
C3 N3 1.484(18) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C9 1.34(3) .
C4 C5 1.34(2) .
C5 C6 1.34(3) .
C5 H5A 0.9300 .
C6 C7 1.36(3) .
C6 H6A 0.9300 .
C7 C8 1.35(3) .
C7 C10 1.54(3) .
C8 C9 1.43(3) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 N6 1.51(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N5 1.303(17) .
C11 N4 1.350(15) .
C11 C12 2.02(2) .
C11 H11A 0.9300 .
C12 N6 1.293(18) .
C12 N4 1.315(16) .
C12 H12A 0.9300 .
C13 N7 1.321(15) .
C13 N9 1.331(15) .
C13 H13A 0.9300 .
C14 N7 1.329(14) .
C14 N8 1.330(15) .
C14 H14A 0.9300 .
C15 C16 1.471(19) .
C15 N9 1.476(15) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C21 1.400(18) .
C16 C17 1.43(2) .
C17 C18 1.38(2) .
C17 H17A 0.9300 .
C18 C19 1.41(2) .
C18 H18A 0.9300 .
C19 C20 1.35(2) .
C19 C22 1.49(2) .
C20 C21 1.40(2) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 N12 1.46(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N11 1.29(2) .
C23 N10 1.31(2) .
C23 C24 1.99(3) .
C23 H23A 0.9300 .
C24 N10 1.255(18) .
C24 N12 1.31(2) .
C24 H24A 0.9300 .
C25 N13 1.277(14) .
C25 N15 1.341(15) .
C25 H25A 0.9300 .
C26 N14 1.319(16) .
C26 N13 1.372(14) .
C26 H26A 0.9300 .
C27 N15 1.458(16) .
C27 C28 1.47(2) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.33(2) .
C28 C33 1.35(2) .
C29 C30 1.35(2) .
C29 H29A 0.9300 .
C30 C31 1.36(2) .
C30 H30A 0.9300 .
C31 C32 1.35(2) .
C31 C34 1.50(3) .
C32 C33 1.32(2) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C34 N18 1.48(2) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N16 1.336(17) .
C35 N18 1.36(2) .
C35 H35A 0.9300 .
C36 N17 1.285(17) .
C36 N16 1.353(16) .
C36 H36A 0.9300 .
C37 N19 1.322(14) .
C37 N20 1.323(16) .
C37 H37A 0.9300 .
C38 N21 1.263(14) .
C38 N19 1.357(15) .
C38 H38A 0.9300 .
C39 N21 1.458(16) .
C39 C40 1.530(17) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.343(18) .
C40 C45 1.392(19) .
C41 C42 1.385(19) .
C41 H41A 0.9300 .
C42 C43 1.387(18) .
C42 H42A 0.9300 .
C43 C44 1.388(19) .
C43 C46 1.476(18) .
C44 C45 1.34(2) .
C44 H44A 0.9300 .
C45 H45A 0.9300 .
C46 N24 1.480(17) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 N24 1.320(16) .
C47 N22 1.363(15) .
C47 H47A 0.9300 .
C48 N23 1.342(16) .
C48 N22 1.355(15) .
C48 H48A 0.9300 .
N2 N3 1.354(15) .
N4 Ni1 2.041(10) 1_545
N5 N6 1.335(16) .
N8 N9 1.306(14) .
N10 H10C 0.8600 .
N11 N12 1.40(2) .
N14 N15 1.352(14) .
N16 Ni2 2.072(10) 3_467
N17 N18 1.35(2) .
N20 N21 1.378(14) .
N22 Ni1 2.094(10) 3_467
N23 N24 1.321(16) .
O11 Ni1 2.058(7) 2_674
O14 Ni2 2.055(8) 4_656
O1W H1 0.8499 .
O1W H2 0.8500 .
O2W H3 0.8499 .
O2W H4 0.8500 .
O3W H5 0.8501 .
O3W H6 0.8499 .
O4W H7 0.8501 .
O4W H8 0.8501 .
O6W H9 0.8500 .
O6W H10 0.8501 .
O7W H11 0.8499 .
O7W H12 0.8500 .
