#------------------------------------------------------------------------------
#$Date: 2015-12-09 17:17:02 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171286 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/63/7036398.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_7036398
loop_
_publ_author_name
'Dong, Yayu'
'Xu, Xiao'
'Zhou, Guangpeng'
'Miao, Hao'
'Hu, GongHao'
'Xu, Yan'
_publ_section_title
;
 Three novel polyoxoanion-supported compounds: confinement of
 polyoxoanions in Ni-containing rigid concave surfaces with enhanced NLO
 properties.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18347
_journal_page_last               18353
_journal_paper_doi               10.1039/c5dt02710a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C48 H60 Mo8 N14 Ni2 O35'
_chemical_formula_weight         2278.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-01 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                91.471(9)
_cell_angle_beta                 104.183(9)
_cell_angle_gamma                110.064(8)
_cell_formula_units_Z            1
_cell_length_a                   10.787(8)
_cell_length_b                   12.279(9)
_cell_length_c                   15.855(11)
_cell_measurement_reflns_used    2027
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.15
_cell_volume                     1899(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13583
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.334
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  0.8166
_exptl_absorpt_correction_T_min  0.7782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_description       strip
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0630P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4590
_reflns_number_total             6620
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02710a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7036396--7036398.cif.'
_cod_database_code               7036398
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.808
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.33816(4) 1.00797(4) 0.51162(3) 0.02361(12) Uani 1 1 d . . . . .
Mo2 Mo 0.42493(4) 0.75477(4) 0.50308(3) 0.02394(12) Uani 1 1 d . . . . .
Mo3 Mo 0.34380(4) 0.90273(4) 0.32793(3) 0.02428(12) Uani 1 1 d . . . . .
Mo4 Mo 0.58681(5) 1.13421(4) 0.30896(3) 0.03036(13) Uani 1 1 d . . . . .
Ni1 Ni 0.18709(6) 0.58723(5) 0.29569(4) 0.02466(17) Uani 1 1 d . . . . .
O1 O 0.2924(3) 0.8649(3) 0.4389(2) 0.0249(9) Uani 1 1 d . . . . .
O2 O 0.2262(4) 0.9605(3) 0.2819(3) 0.0390(11) Uani 1 1 d . . . . .
O3 O 0.2187(3) 1.0590(3) 0.4591(2) 0.0363(11) Uani 1 1 d . . . . .
O4 O 0.5512(4) 0.7115(3) 0.5583(2) 0.0387(11) Uani 1 1 d . . . . .
O5 O 0.3156(4) 0.6357(3) 0.4306(2) 0.0340(10) Uani 1 1 d . U . . .
O6 O 0.5175(3) 0.8503(3) 0.4241(2) 0.0232(9) Uani 1 1 d . . . . .
O7 O 0.4650(4) 1.1868(3) 0.2604(3) 0.0458(12) Uani 1 1 d . . . . .
O8 O 0.3281(3) 0.7502(3) 0.5897(2) 0.0324(10) Uani 1 1 d . . . . .
O9 O 0.2727(3) 0.7588(3) 0.2819(2) 0.0303(10) Uani 1 1 d . . . . .
O10 O 0.2816(3) 0.9478(3) 0.6005(2) 0.0288(9) Uani 1 1 d . . . . .
O11 O 0.4834(3) 0.9707(3) 0.2733(2) 0.0313(10) Uani 1 1 d . . . . .
O12 O 0.5230(3) 0.9433(3) 0.5739(2) 0.0227(9) Uani 1 1 d . . . . .
N1 N -0.1228(4) 0.4071(4) 0.0856(3) 0.0439(15) Uani 1 1 d . . . . .
H1B H -0.1828 0.3393 0.0635 0.053 Uiso 1 1 calc DR U . . .
N2 N 0.0552(4) 0.5422(4) 0.1757(3) 0.0314(12) Uani 1 1 d . . . . .
N3 N 0.4214(4) 0.4036(4) 0.2529(3) 0.0393(13) Uani 1 1 d . . . . .
H3B H 0.4319 0.3375 0.2569 0.047 Uiso 1 1 calc R U . . .
N4 N 0.3370(4) 0.5418(3) 0.2642(3) 0.0281(12) Uani 1 1 d . . . . .
N5 N 0.0292(4) 0.5793(3) 0.3502(3) 0.0290(12) Uani 1 1 d . . . . .
N6 N -0.1389(4) 0.4618(4) 0.3978(3) 0.0366(13) Uani 1 1 d . . . . .
H6B H -0.1890 0.3991 0.4138 0.044 Uiso 1 1 calc R U . . .
N7 N 0.1065(4) 0.3985(3) 0.3014(3) 0.0314(13) Uani 1 1 d . . . . .
C1 C 0.6567(7) 0.6194(7) 0.1529(5) 0.071(2) Uani 1 1 d . . . . .
H1A H 0.7305 0.6349 0.1289 0.085 Uiso 1 1 calc R U . . .
C2 C 0.6005(7) 0.7066(6) 0.1598(5) 0.065(2) Uani 1 1 d . . . . .
H2A H 0.6372 0.7773 0.1389 0.078 Uiso 1 1 calc R U . . .
C3 C 0.4941(6) 0.6904(5) 0.1962(4) 0.0482(19) Uani 1 1 d . . . . .
H3A H 0.4584 0.7487 0.2010 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4422(5) 0.5841(5) 0.2254(4) 0.0341(15) Uani 1 1 d . . . . .
C5 C 0.4971(6) 0.4971(5) 0.2178(4) 0.0409(17) Uani 1 1 d . . . . .
C6 C 0.6045(6) 0.5122(6) 0.1810(4) 0.058(2) Uani 1 1 d . . . . .
H6A H 0.6394 0.4536 0.1756 0.070 Uiso 1 1 calc R U . . .
C7 C -0.1746(7) 0.6520(6) -0.0293(4) 0.058(2) Uani 1 1 d . . . . .
H7A H -0.2296 0.6739 -0.0754 0.069 Uiso 1 1 calc R U . . .
C8 C -0.0633(7) 0.7359(6) 0.0267(4) 0.058(2) Uani 1 1 d . . . . .
H8A H -0.0439 0.8134 0.0164 0.070 Uiso 1 1 calc R U . . .
C9 C 0.0213(6) 0.7110(5) 0.0976(4) 0.0405(16) Uani 1 1 d . . . . .
H9A H 0.0962 0.7693 0.1351 0.049 Uiso 1 1 calc R U . . .
C10 C -0.0110(5) 0.5963(5) 0.1096(3) 0.0309(14) Uani 1 1 d . . . . .
C11 C -0.1185(6) 0.5104(5) 0.0530(4) 0.0385(16) Uani 1 1 d . . . . .
C12 C -0.2059(6) 0.5365(6) -0.0186(4) 0.055(2) Uani 1 1 d . . . . .
H12A H -0.2807 0.4785 -0.0564 0.066 Uiso 1 1 calc R U . . .
C13 C -0.1483(6) 0.7885(5) 0.3726(5) 0.053(2) Uani 1 1 d . . . . .
H13A H -0.1462 0.8640 0.3655 0.063 Uiso 1 1 calc R U . . .
O13 O 0.7021(4) 1.1719(3) 0.2496(3) 0.0525(13) Uani 1 1 d . . . . .
C14 C -0.2511(6) 0.7126(5) 0.4023(4) 0.0504(19) Uani 1 1 d . . . . .
H14A H -0.3156 0.7396 0.4156 0.061 Uiso 1 1 calc R U . . .
C15 C -0.2633(5) 0.6016(5) 0.4130(4) 0.0383(16) Uani 1 1 d . . . . .
H15A H -0.3352 0.5512 0.4317 0.046 Uiso 1 1 calc R U . . .
C16 C -0.1626(5) 0.5667(4) 0.3947(4) 0.0312(15) Uani 1 1 d . . . . .
C17 C -0.0521(5) 0.6412(4) 0.3645(4) 0.0303(14) Uani 1 1 d . . . . .
C18 C -0.0470(6) 0.7540(4) 0.3529(4) 0.0401(17) Uani 1 1 d . . . . .
H18A H 0.0221 0.8054 0.3326 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2271(6) 0.3609(4) 0.3242(4) 0.0393(17) Uani 1 1 d . . . . .
H19A H 0.2002 0.2790 0.3034 0.047 Uiso 1 1 calc R U . . .
H19B H 0.2665 0.3724 0.3871 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3278(5) 0.4353(4) 0.2799(3) 0.0280(14) Uani 1 1 d . . . . .
C21 C -0.0163(5) 0.4299(4) 0.1586(4) 0.0325(15) Uani 1 1 d . . . . .
C22 C 0.0150(6) 0.3412(4) 0.2131(4) 0.0389(17) Uani 1 1 d . . . . .
H22A H 0.0596 0.3007 0.1846 0.047 Uiso 1 1 calc R U . . .
H22B H -0.0695 0.2841 0.2193 0.047 Uiso 1 1 calc R U . . .
C23 C -0.0248(5) 0.4740(4) 0.3718(4) 0.0300(14) Uani 1 1 d . . . . .
C24 C 0.0308(5) 0.3795(4) 0.3689(4) 0.0389(16) Uani 1 1 d . . . . .
H24A H 0.0916 0.3807 0.4255 0.047 Uiso 1 1 calc R U . . .
H24B H -0.0434 0.3041 0.3545 0.047 Uiso 1 1 calc R U . . .
O1W O -0.0169(6) 0.0992(4) 0.3431(4) 0.104(2) Uani 1 1 d . U . . .
H1WA H -0.1015 0.0770 0.3412 0.156 Uiso 1 1 d R U . . .
H1WB H -0.0036 0.0782 0.2952 0.156 Uiso 1 1 d R U . . .
O2W O -0.3134(9) 0.1727(5) 0.0355(5) 0.196(4) Uani 1 1 d . U . . .
H2WA H -0.2543 0.1609 0.0096 0.294 Uiso 1 1 d DR U . . .
H2WB H -0.3462 0.0985 0.0475 0.294 Uiso 1 1 d R U . . .
O3W O -0.1561(10) 0.8992(8) -0.1400(7) 0.284(6) Uani 1 1 d D U . . .
H3WA H -0.1544 0.9048 -0.1982 0.427 Uiso 1 1 d R U . . .
H3WB H -0.1794 0.9662 -0.1457 0.427 Uiso 1 1 d R U . . .
O7W O -0.510(3) 0.032(2) -0.0838(17) 0.128(9) Uani 0.25 1 d . U P . .
O4W O 0.1211(19) 0.9702(13) -0.1359(12) 0.181(7) Uani 0.5 1 d . U P A 1
O5W O 0.2259(18) 1.0320(15) -0.0099(13) 0.199(7) Uani 0.5 1 d . U P B 2
O6W O 0.0702(17) 1.018(2) -0.1848(14) 0.127(9) Uani 0.25 1 d D U P C 3
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'
Mo Mo -1.6832 0.6857 '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'
Ni Ni 0.3393 1.1124 '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'
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
O3 Mo1 O10 105.12(19) . .
O3 Mo1 O1 101.82(16) . .
O10 Mo1 O1 98.20(16) . .
O3 Mo1 O6 101.92(16) . 2_676
O10 Mo1 O6 97.91(15) . 2_676
O1 Mo1 O6 146.59(15) . 2_676
O3 Mo1 O12 98.85(17) . 2_676
O10 Mo1 O12 156.02(15) . 2_676
O1 Mo1 O12 76.42(13) . 2_676
O6 Mo1 O12 76.98(13) 2_676 2_676
O3 Mo1 O12 173.21(16) . .
O10 Mo1 O12 81.67(15) . .
O1 Mo1 O12 76.89(13) . .
O6 Mo1 O12 76.76(13) 2_676 .
O12 Mo1 O12 74.35(14) 2_676 .
O3 Mo1 Mo3 89.27(14) . .
O10 Mo1 Mo3 134.55(12) . .
O1 Mo1 Mo3 36.35(10) . .
O6 Mo1 Mo3 121.37(11) 2_676 .
O12 Mo1 Mo3 44.40(8) 2_676 .
O12 Mo1 Mo3 85.84(9) . .
O3 Mo1 Mo2 90.22(13) . 2_676
O10 Mo1 Mo2 132.67(10) . 2_676
O1 Mo1 Mo2 122.50(11) . 2_676
O6 Mo1 Mo2 34.76(10) 2_676 2_676
O12 Mo1 Mo2 46.10(8) 2_676 2_676
O12 Mo1 Mo2 84.99(9) . 2_676
Mo3 Mo1 Mo2 88.99(4) . 2_676
O4 Mo2 O5 104.37(18) . .
O4 Mo2 O8 100.17(19) . .
O5 Mo2 O8 101.64(17) . .
O4 Mo2 O6 99.88(17) . .
O5 Mo2 O6 99.84(16) . .
O8 Mo2 O6 145.80(15) . .
O4 Mo2 O12 94.88(15) . .
O5 Mo2 O12 160.61(15) . .
O8 Mo2 O12 76.80(13) . .
O6 Mo2 O12 74.14(13) . .
O4 Mo2 O1 164.87(13) . .
O5 Mo2 O1 89.79(16) . .
O8 Mo2 O1 81.77(15) . .
O6 Mo2 O1 71.99(14) . .
O12 Mo2 O1 70.83(12) . .
O4 Mo2 Mo1 86.87(13) . 2_676
O5 Mo2 Mo1 134.15(13) . 2_676
O8 Mo2 Mo1 120.22(10) . 2_676
O6 Mo2 Mo1 34.42(9) . 2_676
O12 Mo2 Mo1 43.42(9) . 2_676
O1 Mo2 Mo1 79.32(9) . 2_676
O2 Mo3 O9 104.27(17) . .
O2 Mo3 O11 102.00(18) . .
O9 Mo3 O11 104.01(17) . .
O2 Mo3 O1 99.80(18) . .
O9 Mo3 O1 93.20(16) . .
O11 Mo3 O1 147.76(13) . .
O2 Mo3 O12 96.03(15) . 2_676
O9 Mo3 O12 157.92(15) . 2_676
O11 Mo3 O12 79.71(14) . 2_676
O1 Mo3 O12 74.61(13) . 2_676
O2 Mo3 O6 166.17(16) . .
O9 Mo3 O6 86.75(14) . .
O11 Mo3 O6 82.99(15) . .
O1 Mo3 O6 70.82(14) . .
O12 Mo3 O6 71.97(12) 2_676 .
O2 Mo3 Mo1 86.65(14) . .
O9 Mo3 Mo1 127.88(13) . .
O11 Mo3 Mo1 123.61(10) . .
O1 Mo3 Mo1 34.87(9) . .
O12 Mo3 Mo1 43.90(9) 2_676 .
O6 Mo3 Mo1 79.91(9) . .
O2 Mo3 Mo4 90.59(13) . .
O9 Mo3 Mo4 136.51(13) . .
O11 Mo3 Mo4 32.49(11) . .
O1 Mo3 Mo4 124.72(9) . .
O12 Mo3 Mo4 50.25(9) 2_676 .
O6 Mo3 Mo4 86.88(9) . .
Mo1 Mo3 Mo4 93.04(4) . .
O13 Mo4 O7 104.7(2) . .
O13 Mo4 O11 105.69(18) . .
O7 Mo4 O11 98.43(17) . .
O13 Mo4 O8 102.98(17) . 2_676
O7 Mo4 O8 97.05(18) . 2_676
O11 Mo4 O8 142.57(15) . 2_676
O13 Mo4 O10 89.98(19) . 2_676
O7 Mo4 O10 165.29(17) . 2_676
O11 Mo4 O10 78.52(14) . 2_676
O8 Mo4 O10 77.94(15) 2_676 2_676
O13 Mo4 O12 160.75(17) . 2_676
O7 Mo4 O12 94.51(17) . 2_676
O11 Mo4 O12 72.56(13) . 2_676
O8 Mo4 O12 72.41(13) 2_676 2_676
O10 Mo4 O12 70.82(13) 2_676 2_676
O13 Mo4 Mo3 137.38(14) . .
O7 Mo4 Mo3 87.70(14) . .
O11 Mo4 Mo3 31.69(11) . .
O8 Mo4 Mo3 115.99(11) 2_676 .
O10 Mo4 Mo3 82.27(9) 2_676 .
O12 Mo4 Mo3 43.61(7) 2_676 .
N2 Ni1 O9 95.71(16) . .
N2 Ni1 N4 96.48(18) . .
O9 Ni1 N4 94.72(16) . .
N2 Ni1 N5 90.30(19) . .
O9 Ni1 N5 104.33(16) . .
N4 Ni1 N5 159.05(17) . .
N2 Ni1 O5 175.03(17) . .
O9 Ni1 O5 85.42(13) . .
N4 Ni1 O5 88.24(16) . .
N5 Ni1 O5 84.73(16) . .
N2 Ni1 N7 82.63(17) . .
O9 Ni1 N7 174.05(17) . .
N4 Ni1 N7 79.83(17) . .
N5 Ni1 N7 81.43(17) . .
O5 Ni1 N7 96.73(14) . .
Mo1 O1 Mo3 108.78(15) . .
Mo1 O1 Mo2 111.47(15) . .
Mo3 O1 Mo2 104.69(15) . .
Mo2 O5 Ni1 141.6(2) . .
Mo1 O6 Mo2 110.82(17) 2_676 .
Mo1 O6 Mo3 108.54(15) 2_676 .
Mo2 O6 Mo3 104.74(14) . .
Mo2 O8 Mo4 118.42(17) . 2_676
Mo3 O9 Ni1 149.1(2) . .
Mo1 O10 Mo4 117.55(18) . 2_676
Mo3 O11 Mo4 115.82(19) . .
Mo1 O12 Mo3 91.70(11) 2_676 2_676
Mo1 O12 Mo2 90.48(13) 2_676 .
Mo3 O12 Mo2 161.34(16) 2_676 .
Mo1 O12 Mo1 105.65(14) 2_676 .
Mo3 O12 Mo1 99.42(13) 2_676 .
Mo2 O12 Mo1 97.82(11) . .
Mo1 O12 Mo4 164.38(16) 2_676 2_676
Mo3 O12 Mo4 86.15(12) 2_676 2_676
Mo2 O12 Mo4 86.78(11) . 2_676
Mo1 O12 Mo4 89.97(12) . 2_676
C21 N1 C11 108.6(4) . .
C21 N1 H1B 125.7 . .
C11 N1 H1B 125.7 . .
C21 N2 C10 106.1(4) . .
C21 N2 Ni1 113.1(4) . .
C10 N2 Ni1 138.6(3) . .
C20 N3 C5 107.5(5) . .
C20 N3 H3B 126.3 . .
C5 N3 H3B 126.3 . .
C20 N4 C4 107.0(5) . .
C20 N4 Ni1 112.5(3) . .
C4 N4 Ni1 140.3(4) . .
C23 N5 C17 106.6(4) . .
C23 N5 Ni1 110.1(4) . .
C17 N5 Ni1 142.8(4) . .
C23 N6 C16 109.5(4) . .
C23 N6 H6B 125.3 . .
C16 N6 H6B 125.3 . .
C24 N7 C22 111.7(4) . .
C24 N7 C19 112.6(4) . .
C22 N7 C19 110.6(4) . .
C24 N7 Ni1 106.9(3) . .
C22 N7 Ni1 108.0(3) . .
C19 N7 Ni1 106.7(3) . .
C6 C1 C2 121.4(7) . .
C6 C1 H1A 119.3 . .
C2 C1 H1A 119.3 . .
C3 C2 C1 122.2(7) . .
C3 C2 H2A 118.9 . .
C1 C2 H2A 118.9 . .
C2 C3 C4 116.9(7) . .
C2 C3 H3A 121.6 . .
C4 C3 H3A 121.6 . .
C3 C4 N4 130.7(6) . .
C3 C4 C5 120.9(6) . .
N4 C4 C5 108.4(5) . .
C6 C5 N3 131.8(6) . .
C6 C5 C4 122.8(6) . .
N3 C5 C4 105.4(5) . .
C1 C6 C5 115.8(7) . .
C1 C6 H6A 122.1 . .
C5 C6 H6A 122.1 . .
C12 C7 C8 120.9(6) . .
C12 C7 H7A 119.6 . .
C8 C7 H7A 119.6 . .
C7 C8 C9 123.2(6) . .
C7 C8 H8A 118.4 . .
C9 C8 H8A 118.4 . .
C10 C9 C8 116.2(5) . .
C10 C9 H9A 121.9 . .
C8 C9 H9A 121.9 . .
C9 C10 C11 121.9(5) . .
C9 C10 N2 130.0(4) . .
C11 C10 N2 108.1(5) . .
C10 C11 N1 106.4(5) . .
C10 C11 C12 121.6(6) . .
N1 C11 C12 131.9(5) . .
C7 C12 C11 116.2(5) . .
C7 C12 H12A 121.9 . .
C11 C12 H12A 121.9 . .
C14 C13 C18 121.0(6) . .
C14 C13 H13A 119.5 . .
C18 C13 H13A 119.5 . .
C15 C14 C13 123.5(6) . .
C15 C14 H14A 118.3 . .
C13 C14 H14A 118.3 . .
C14 C15 C16 116.1(5) . .
C14 C15 H15A 121.9 . .
C16 C15 H15A 121.9 . .
C15 C16 N6 133.5(5) . .
C15 C16 C17 123.4(5) . .
N6 C16 C17 103.1(5) . .
C18 C17 N5 133.0(5) . .
C18 C17 C16 117.6(5) . .
N5 C17 C16 109.3(4) . .
C17 C18 C13 118.3(5) . .
C17 C18 H18A 120.8 . .
C13 C18 H18A 120.8 . .
N7 C19 C20 106.0(4) . .
N7 C19 H19A 110.5 . .
C20 C19 H19A 110.5 . .
N7 C19 H19B 110.5 . .
C20 C19 H19B 110.5 . .
H19A C19 H19B 108.7 . .
N4 C20 N3 111.7(5) . .
N4 C20 C19 123.1(5) . .
N3 C20 C19 125.1(5) . .
N2 C21 N1 110.7(5) . .
N2 C21 C22 123.9(5) . .
N1 C21 C22 125.4(4) . .
C21 C22 N7 110.1(4) . .
C21 C22 H22A 109.6 . .
N7 C22 H22A 109.6 . .
C21 C22 H22B 109.6 . .
N7 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
N5 C23 N6 111.5(5) . .
N5 C23 C24 125.1(5) . .
N6 C23 C24 123.4(5) . .
N7 C24 C23 108.1(4) . .
N7 C24 H24A 110.1 . .
C23 C24 H24A 110.1 . .
N7 C24 H24B 110.1 . .
C23 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
H1WA O1W H1WB 112.5 . .
H2WA O2W H2WB 94.6 . .
H3WA O3W H3WB 83.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O3 1.674(4) .
Mo1 O10 1.752(4) .
Mo1 O1 1.920(3) .
Mo1 O6 1.940(3) 2_676
Mo1 O12 2.205(4) 2_676
Mo1 O12 2.397(4) .
Mo1 Mo3 3.179(2) .
Mo1 Mo2 3.2080(17) 2_676
Mo2 O4 1.685(4) .
Mo2 O5 1.708(3) .
Mo2 O8 1.909(4) .
Mo2 O6 1.957(3) .
Mo2 O12 2.311(3) .
Mo2 O1 2.365(4) .
Mo2 Mo1 3.2080(17) 2_676
Mo3 O2 1.684(4) .
Mo3 O9 1.724(3) .
Mo3 O11 1.878(4) .
Mo3 O1 1.990(4) .
Mo3 O12 2.225(3) 2_676
Mo3 O6 2.393(3) .
Mo3 Mo4 3.2186(17) .
Mo4 O13 1.688(4) .
Mo4 O7 1.688(4) .
Mo4 O11 1.921(3) .
Mo4 O8 1.925(3) 2_676
Mo4 O10 2.269(4) 2_676
Mo4 O12 2.480(4) 2_676
Ni1 N2 2.007(4) .
Ni1 O9 2.031(4) .
Ni1 N4 2.043(5) .
Ni1 N5 2.066(5) .
Ni1 O5 2.183(4) .
Ni1 N7 2.191(4) .
O6 Mo1 1.940(3) 2_676
O8 Mo4 1.925(3) 2_676
O10 Mo4 2.269(4) 2_676
O12 Mo1 2.205(4) 2_676
O12 Mo3 2.225(3) 2_676
O12 Mo4 2.480(4) 2_676
N1 C21 1.359(7) .
N1 C11 1.372(7) .
N1 H1B 0.8600 .
N2 C21 1.312(6) .
N2 C10 1.430(7) .
N3 C20 1.351(7) .
N3 C5 1.381(7) .
N3 H3B 0.8600 .
N4 C20 1.313(6) .
N4 C4 1.374(7) .
N5 C23 1.316(6) .
N5 C17 1.394(7) .
N6 C23 1.353(7) .
N6 C16 1.396(7) .
N6 H6B 0.8600 .
N7 C24 1.476(7) .
N7 C22 1.492(7) .
N7 C19 1.492(7) .
C1 C6 1.376(9) .
C1 C2 1.413(10) .
C1 H1A 0.9300 .
C2 C3 1.365(9) .
C2 H2A 0.9300 .
C3 C4 1.374(8) .
C3 H3A 0.9300 .
C4 C5 1.404(8) .
C5 C6 1.380(9) .
C6 H6A 0.9300 .
C7 C12 1.366(9) .
C7 C8 1.369(8) .
C7 H7A 0.9300 .
C8 C9 1.376(8) .
C8 H8A 0.9300 .
C9 C10 1.361(8) .
C9 H9A 0.9300 .
C10 C11 1.365(7) .
C11 C12 1.408(8) .
C12 H12A 0.9300 .
C13 C14 1.374(8) .
C13 C18 1.396(9) .
C13 H13A 0.9300 .
C14 C15 1.344(8) .
C14 H14A 0.9300 .
C15 C16 1.384(8) .
C15 H15A 0.9300 .
C16 C17 1.429(7) .
C17 C18 1.386(7) .
C18 H18A 0.9300 .
C19 C20 1.493(7) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C21 C22 1.485(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.482(8) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
O1W H1WA 0.8500 .
O1W H1WB 0.8565 .
O2W H2WA 0.8847 .
O2W H2WB 0.9017 .
O3W H3WA 0.9325 .
O3W H3WB 0.9396 .
