#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/53/7035345.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_7035345
loop_
_publ_author_name
'Zhang, He'
'Lv, Jing-Hua'
'Yu, Kai'
'Wang, Chun-Mei'
'Wang, Chun-Xiao'
'Sun, Di'
'Zhou, Bai-Bin'
_publ_section_title
;
 Assembly of a basket-like {Sr ⊂ P6Mo18O73} cage from 0D dimmer to
 2D network and its photo-/electro-catalytic properties.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12839
_journal_page_last               12851
_journal_paper_doi               10.1039/c5dt01480h
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H68 Mo18 N12 Ni O77 P6 Sr'
_chemical_formula_sum            'C36 H68 Mo18 N12 Ni O77 P6 Sr'
_chemical_formula_weight         3960.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13z4nw
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.7180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6067(10)
_cell_length_b                   13.7398(8)
_cell_length_c                   21.5749(13)
_cell_measurement_reflns_used    8162
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.32
_cell_volume                     4761.3(5)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23521
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    3.252
_exptl_absorpt_correction_T_max  0.5068
_exptl_absorpt_correction_T_min  0.4352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS v.2.10 (Bruker,2003) was used for absorption correction. 
R(int) was 0.0199 after correction. 
The Ratio of minimum to maximum transmission is 0.8587. 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3792.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.462(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         14251
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0288
_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)+(0.0389P)²+22.3001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                13559
_reflns_number_total             16451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01480h2.cif
_cod_data_source_block           test_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value ' unk ' changed to 'unk'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035341--7035345.cif.
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7035345
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Mo1 Mo 0.01646(5) 0.86185(6) 0.17794(4) 0.01717(18) Uani 1 1 d .
Mo2 Mo -0.03006(4) 0.72280(7) 0.30875(4) 0.01841(17) Uani 1 1 d .
Mo3 Mo 0.12138(5) 0.83984(6) 0.42174(4) 0.01721(18) Uani 1 1 d .
Mo4 Mo 0.13997(5) 0.88304(6) 0.05508(4) 0.01788(18) Uani 1 1 d .
Mo5 Mo 0.46915(4) 0.71503(6) 0.47037(4) 0.01318(16) Uani 1 1 d .
Mo6 Mo 0.19343(5) 0.48314(6) 0.27450(4) 0.01427(16) Uani 1 1 d .
Mo7 Mo 0.45627(5) 0.88987(6) 0.08673(4) 0.01909(18) Uani 1 1 d .
Mo8 Mo 0.31242(5) 0.50250(6) 0.15030(4) 0.01530(17) Uani 1 1 d .
Mo9 Mo 0.19103(5) 0.97493(6) 0.29817(4) 0.01463(17) Uani 1 1 d .
Mo10 Mo 0.11989(5) 0.58363(6) 0.40804(4) 0.01754(18) Uani 1 1 d .
Mo11 Mo 0.59776(4) 0.73133(6) 0.34953(4) 0.01764(17) Uani 1 1 d .
Mo12 Mo 0.01857(5) 0.61571(6) 0.16662(4) 0.01729(18) Uani 1 1 d .
Mo13 Mo 0.61217(5) 0.75165(6) 0.17924(4) 0.01995(19) Uani 1 1 d .
Mo14 Mo 0.29577(5) 0.77367(6) -0.01722(4) 0.01972(18) Uani 1 1 d .
Mo15 Mo 0.45361(5) 0.63512(6) 0.07321(4) 0.01876(18) Uani 1 1 d .
Mo16 Mo 0.31442(5) 0.99409(6) 0.17668(4) 0.01605(17) Uani 1 1 d .
Mo17 Mo 0.27053(5) 0.70040(6) 0.51939(4) 0.01990(19) Uani 1 1 d .
Sr1 Sr 0.36708(5) 0.72965(7) 0.30004(4) 0.01655(18) Uani 1 1 d .
P1 P 0.30890(14) 0.75107(17) 0.14603(11) 0.0138(5) Uani 1 1 d .
Ni1 Ni 0.49995(9) 0.46209(10) 0.48995(7) 0.0258(3) Uani 1 1 d .
P2 P 0.16867(13) 0.72916(17) 0.28453(11) 0.0126(5) Uani 1 1 d .
P3 P 0.32664(14) 0.54346(18) 0.41150(12) 0.0142(5) Uani 1 1 d .
P4 P 0.32666(15) 0.89040(18) 0.42914(12) 0.0151(5) Uani 1 1 d .
P5 P 0.50086(15) 0.57050(18) 0.23200(12) 0.0168(5) Uani 1 1 d .
P6 P 0.50130(15) 0.91326(18) 0.25039(12) 0.0177(5) Uani 1 1 d .
O1 O 0.5195(4) 0.7259(5) 0.4004(3) 0.0197(14) Uani 1 1 d .
O2 O 0.0713(4) 0.6282(5) 0.0990(3) 0.0201(15) Uani 1 1 d .
O3 O 0.2595(4) 0.4869(5) 0.2161(3) 0.0177(14) Uani 1 1 d .
O4 O -0.0237(4) 0.6324(5) 0.2498(3) 0.0196(14) Uani 1 1 d .
O5 O 0.2249(4) 0.6411(5) 0.2874(3) 0.0152(14) Uani 1 1 d .
O6 O 0.0991(4) 0.5289(5) 0.2117(3) 0.0207(15) Uani 1 1 d .
O7 O 0.0709(4) 0.8711(5) 0.1120(3) 0.0221(15) Uani 1 1 d .
O8 O 0.3852(4) 0.8202(5) 0.4071(3) 0.0183(14) Uani 1 1 d .
O9 O 0.1193(4) 0.7209(5) 0.3379(3) 0.0176(13) Uani 1 1 d .
O10 O -0.0387(4) 0.7402(5) 0.1435(3) 0.0187(14) Uani 1 1 d .
O11 O 0.2592(4) 0.9899(5) 0.2422(3) 0.0225(15) Uani 1 1 d .
O12 O 0.2321(4) 0.8670(5) 0.0038(3) 0.0216(15) Uani 1 1 d .
O13 O 0.2172(4) 0.9605(5) 0.1139(3) 0.0212(15) Uani 1 1 d .
O14 O 0.2240(4) 0.8187(4) 0.2966(3) 0.0135(13) Uani 1 1 d .
O15 O -0.1300(4) 0.7225(6) 0.3125(3) 0.0288(16) Uani 1 1 d .
O16 O 0.3627(4) 0.7589(5) 0.0956(3) 0.0193(14) Uani 1 1 d .
O17 O 0.1039(3) 0.7351(5) 0.2196(3) 0.0163(13) Uani 1 1 d .
O18 O 0.5040(4) 0.6388(5) 0.1754(3) 0.0197(15) Uani 1 1 d .
O19 O 0.5223(4) 0.7612(5) 0.0949(3) 0.0206(14) Uani 1 1 d .
O20 O 0.1710(4) 1.0926(5) 0.3088(3) 0.0249(16) Uani 1 1 d .
O21 O 0.6270(4) 0.7389(6) 0.2675(3) 0.0245(15) Uani 1 1 d .
O22 O 0.4975(4) 0.6296(5) 0.2910(3) 0.0190(14) Uani 1 1 d .
O23 O 0.1177(4) 0.9068(6) 0.4864(3) 0.0271(16) Uani 1 1 d .
O24 O 0.0124(4) 0.6190(5) 0.3803(3) 0.0203(15) Uani 1 1 d .
O25 O 0.3722(4) 0.4770(5) 0.4655(3) 0.0231(15) Uani 1 1 d .
O26 O 0.4943(4) 0.8359(5) 0.2986(3) 0.0191(14) Uani 1 1 d .
O27 O 0.0135(4) 0.8060(5) 0.3912(3) 0.0218(15) Uani 1 1 d .
O28 O 0.1159(4) 0.5022(5) 0.4657(3) 0.0269(16) Uani 1 1 d .
O29 O 0.5212(4) 0.6126(5) 0.5059(3) 0.0218(15) Uani 1 1 d .
O30 O 0.1293(4) 0.9277(5) 0.3631(3) 0.0196(15) Uani 1 1 d .
O31 O 0.3837(4) 0.9649(5) 0.1122(3) 0.0226(15) Uani 1 1 d .
O32 O 0.0881(5) 0.9668(5) 0.0046(3) 0.0289(17) Uani 1 1 d .
O33 O 0.3789(4) 0.7066(5) 0.5120(3) 0.0209(15) Uani 1 1 d .
O34 O 0.2528(4) 0.5969(5) 0.4304(3) 0.0190(15) Uani 1 1 d .
O35 O 0.3811(4) 0.5512(5) 0.0893(3) 0.0230(15) Uani 1 1 d .
O36 O 0.3301(4) 0.6572(5) 0.1841(3) 0.0156(14) Uani 1 1 d .
O37 O 0.2947(4) 0.9663(5) 0.3756(3) 0.0188(14) Uani 1 1 d .
O38 O 0.3312(4) 0.8341(5) 0.1934(3) 0.0177(14) Uani 1 1 d .
O39 O 0.2949(4) 0.4812(5) 0.3520(3) 0.0202(14) Uani 1 1 d .
O40 O 0.1747(4) 0.3630(5) 0.2740(3) 0.0241(16) Uani 1 1 d .
O41 O 0.5849(4) 0.5112(5) 0.2500(4) 0.0275(17) Uani 1 1 d .
O42 O 0.4320(4) 0.9875(5) 0.2403(3) 0.0235(15) Uani 1 1 d .
O43 O 0.4002(5) 0.8648(5) 0.0059(3) 0.0253(16) Uani 1 1 d .
O44 O 0.4291(4) 0.4990(5) 0.2141(3) 0.0207(15) Uani 1 1 d .
O45 O -0.0634(4) 0.9395(5) 0.1511(3) 0.0268(16) Uani 1 1 d .
O46 O 0.6553(5) 0.8300(6) 0.3830(4) 0.0352(19) Uani 1 1 d .
O47 O 0.0978(4) 0.9404(5) 0.2319(3) 0.0196(14) Uani 1 1 d .
O48 O 0.4798(5) 0.4598(6) 0.5819(3) 0.0339(19) Uani 1 1 d .
H48A H 0.4840 0.5120 0.6036 0.041 Uiso 1 1 d R
H48B H 0.4679 0.4066 0.5976 0.041 Uiso 1 1 d R
O49 O 0.6704(5) 0.8489(6) 0.1711(4) 0.0336(19) Uani 1 1 d .
O50 O 0.5315(5) 0.9666(6) 0.0773(3) 0.0298(17) Uani 1 1 d .
O51 O 0.6682(4) 0.6566(6) 0.1621(4) 0.0295(18) Uani 1 1 d .
O52 O 0.2526(4) 0.8290(5) 0.4417(3) 0.0184(14) Uani 1 1 d .
O53 O 0.2166(4) 0.5497(5) 0.0925(3) 0.0208(15) Uani 1 1 d .
O54 O 0.3849(4) 0.6216(5) 0.3977(3) 0.0170(14) Uani 1 1 d .
O55 O 0.1306(4) 0.5124(5) 0.3421(3) 0.0208(15) Uani 1 1 d .
O56 O -0.0233(4) 0.8261(5) 0.2600(3) 0.0237(16) Uani 1 1 d .
O57 O 0.5207(4) 0.8094(5) 0.5168(3) 0.0218(15) Uani 1 1 d .
O58 O 0.2165(4) 0.7544(5) 0.1090(3) 0.0185(14) Uani 1 1 d .
O59 O 0.5079(4) 0.8640(5) 0.1874(3) 0.0205(15) Uani 1 1 d .
O60 O 0.2659(5) 0.7888(6) 0.5733(4) 0.0353(19) Uani 1 1 d .
O61 O 0.1515(4) 0.7057(5) 0.4651(3) 0.0189(14) Uani 1 1 d .
O62 O 0.3122(5) 0.3863(5) 0.1270(4) 0.0278(16) Uani 1 1 d .
O63 O -0.0607(4) 0.5400(5) 0.1338(3) 0.0267(16) Uani 1 1 d .
O64 O 0.3992(4) 0.6784(5) -0.0040(3) 0.0251(16) Uani 1 1 d .
O65 O 0.5285(4) 0.5651(5) 0.0576(3) 0.0271(17) Uani 1 1 d .
O66 O 0.2804(4) 0.7830(6) -0.0976(3) 0.0289(17) Uani 1 1 d .
O67 O 0.2334(4) 0.6723(5) -0.0054(3) 0.0219(15) Uani 1 1 d .
N1 N 0.6769(6) 0.7127(10) 1.0073(5) 0.051(3) Uani 1 1 d U
O68 O 0.5179(5) 0.4750(6) 0.3994(4) 0.0366(19) Uani 1 1 d .
H68A H 0.5290 0.5303 0.3858 0.044 Uiso 1 1 d R
H68B H 0.5139 0.4252 0.3754 0.044 Uiso 1 1 d R
C36 C 0.4582(10) 0.7904(12) 0.6943(7) 0.058(4) Uani 1 1 d .
H36A H 0.4149 0.7882 0.6545 0.069 Uiso 1 1 calc R
H36B H 0.4697 0.8583 0.7053 0.069 Uiso 1 1 calc R
O70 O 0.5849(4) 0.9726(5) 0.2780(4) 0.0298(17) Uani 1 1 d .
O71 O 0.6589(5) 0.6356(6) 0.3808(4) 0.0341(19) Uani 1 1 d .
O72 O 0.3159(5) 1.1146(5) 0.1668(4) 0.0285(17) Uani 1 1 d .
O73 O 0.0986(4) 0.7648(5) 0.0119(3) 0.0194(14) Uani 1 1 d .
O74 O 0.0890(5) 0.5686(5) -0.0177(3) 0.0278(16) Uani 1 1 d .
O75 O 0.2711(5) 0.5977(6) 0.5630(4) 0.0306(18) Uani 1 1 d .
N2 N 0.8102(7) 0.0164(8) 0.2952(5) 0.045(3) Uani 1 1 d .
N3 N 0.8106(5) 0.7352(8) 0.5030(5) 0.040(2) Uani 1 1 d U
N4 N 0.5334(6) 0.7457(8) 0.6836(5) 0.037(2) Uani 1 1 d .
C1 C 0.5391(8) 0.6593(9) 0.6602(6) 0.038(3) Uani 1 1 d .
H1 H 0.4946 0.6174 0.6450 0.046 Uiso 1 1 calc R
C2 C 0.7693(10) 0.8137(12) 0.5147(7) 0.059(3) Uani 1 1 d U
H2 H 0.7841 0.8777 0.5090 0.070 Uiso 1 1 calc R
Mo18 Mo 0.13999(5) 0.63941(6) 0.04252(4) 0.01739(18) Uani 1 1 d .
N5 N 0.7788(7) 0.0319(9) 0.1925(6) 0.048(3) Uani 1 1 d .
H5 H 0.7753 0.0223 0.1525 0.057 Uiso 1 1 calc R
N6 N 0.7050(7) 0.7875(13) 0.5354(7) 0.069(4) Uani 1 1 d .
H6 H 0.6699 0.8255 0.5464 0.083 Uiso 1 1 calc R
N7 N 0.6166(7) 0.6401(8) 0.6612(5) 0.043(3) Uani 1 1 d .
H7 H 0.6354 0.5873 0.6487 0.051 Uiso 1 1 calc R
C3 C 0.8165(9) -0.0234(10) 0.2391(7) 0.050(4) Uani 1 1 d .
H3 H 0.8437 -0.0812 0.2350 0.060 Uiso 1 1 calc R
C4 C 0.7440(9) 0.1114(12) 0.2188(8) 0.059(4) Uani 1 1 d .
H4 H 0.7135 0.1627 0.1963 0.071 Uiso 1 1 calc R
C5 C 0.6611(7) 0.7192(11) 0.6856(6) 0.047(3) Uani 1 1 d .
H5A H 0.7182 0.7265 0.6913 0.056 Uiso 1 1 calc R
C6 C 0.6997(10) 0.6200(12) 1.0121(7) 0.054(4) Uani 1 1 d .
H6A H 0.6709 0.5695 0.9874 0.065 Uiso 1 1 calc R
C7 C 0.8530(11) -0.0182(11) 0.3606(7) 0.059(4) Uani 1 1 d .
H7A H 0.8184 -0.0030 0.3894 0.070 Uiso 1 1 calc R
H7B H 0.8584 -0.0885 0.3596 0.070 Uiso 1 1 calc R
N8 N 1.1076(5) 0.2386(8) 0.0967(5) 0.035(2) Uani 1 1 d .
N9 N 1.0830(6) 0.2654(8) -0.0039(5) 0.048(3) Uani 1 1 d .
H9 H 1.0714 0.2558 -0.0447 0.057 Uiso 1 1 calc R
C8 C 1.0912(8) 0.1990(9) 0.0400(6) 0.041(3) Uani 1 1 d .
H8 H 1.0860 0.1324 0.0322 0.049 Uiso 1 1 calc R
C9 C 1.1130(7) 0.1864(10) 0.1576(6) 0.041(3) Uani 1 1 d .
H9A H 1.1520 0.1329 0.1611 0.050 Uiso 1 1 calc R
H9B H 1.1347 0.2305 0.1931 0.050 Uiso 1 1 calc R
C10 C 1.0963(8) 0.3534(10) 0.0267(7) 0.046(3) Uani 1 1 d .
H10 H 1.0950 0.4139 0.0072 0.056 Uiso 1 1 calc R
O2W O 0.6510(6) 0.4490(7) 0.1575(5) 0.058(3) Uani 1 1 d .
H2WA H 0.6900 0.4803 0.1474 0.070 Uiso 1 1 d R
H2WB H 0.6568 0.3886 0.1662 0.070 Uiso 1 1 d R
N10 N 0.7622(7) 0.5375(10) 0.3070(7) 0.062(4) Uani 1 1 d .
H10A H 0.7240 0.5813 0.2978 0.074 Uiso 1 1 calc R
N11 N 0.8684(7) 0.4489(8) 0.3016(6) 0.046(3) Uani 1 1 d .
C11 C 1.1113(9) 0.3367(10) 0.0892(8) 0.053(4) Uani 1 1 d .
H11 H 1.1222 0.3832 0.1216 0.063 Uiso 1 1 calc R
C12 C 0.8841(9) 0.739(2) 0.4758(9) 0.099(4) Uani 1 1 d U
H12A H 0.8701 0.7090 0.4338 0.118 Uiso 1 1 calc R
H12B H 0.8983 0.8066 0.4706 0.118 Uiso 1 1 calc R
C13 C 1.0326(9) 0.1484(11) 0.1628(7) 0.053(4) Uani 1 1 d .
H13A H 1.0422 0.1138 0.2032 0.063 Uiso 1 1 calc R
H13B H 1.0146 0.1005 0.1291 0.063 Uiso 1 1 calc R
C14 C 0.7708(9) 0.6574(12) 0.5166(7) 0.054(3) Uani 1 1 d U
H14 H 0.7865 0.5930 0.5131 0.065 Uiso 1 1 calc R
C15 C 0.6106(9) 0.7853(11) 0.7002(7) 0.050(4) Uani 1 1 d .
H15 H 0.6252 0.8464 0.7182 0.060 Uiso 1 1 calc R
C16 C 0.4261(10) 0.7440(19) 0.7453(7) 0.099(6) Uani 1 1 d U
H16A H 0.3816 0.7838 0.7534 0.119 Uiso 1 1 calc R
H16B H 0.4027 0.6810 0.7303 0.119 Uiso 1 1 calc R
C17 C 0.8155(11) 0.5184(12) 0.2720(8) 0.062(4) Uani 1 1 d .
H17 H 0.8161 0.5482 0.2335 0.074 Uiso 1 1 calc R
C18 C 0.9599(11) 0.2184(16) 0.1592(8) 0.077(5) Uani 1 1 d .
H18A H 0.9489 0.2555 0.1197 0.093 Uiso 1 1 calc R
H18B H 0.9100 0.1822 0.1601 0.093 Uiso 1 1 calc R
C19 C 0.7629(8) 0.0986(10) 0.2802(7) 0.050(4) Uani 1 1 d .
H19 H 0.7468 0.1389 0.3095 0.061 Uiso 1 1 calc R
C20 C 0.9362(10) 0.4022(12) 0.2811(8) 0.063(4) Uani 1 1 d .
H20A H 0.9720 0.3683 0.3171 0.076 Uiso 1 1 calc R
H20B H 0.9692 0.4516 0.2668 0.076 Uiso 1 1 calc R
C21 C 0.7044(8) 0.6869(16) 0.5361(7) 0.066(5) Uani 1 1 d .
H21 H 0.6653 0.6472 0.5478 0.079 Uiso 1 1 calc R
C22 C 0.9045(12) 0.3329(13) 0.2288(10) 0.079(5) Uani 1 1 d .
H22A H 0.8720 0.3665 0.1912 0.095 Uiso 1 1 calc R
H22B H 0.8694 0.2846 0.2417 0.095 Uiso 1 1 calc R
C23 C 0.9366(10) 0.1268(17) 0.3961(10) 0.092(7) Uani 1 1 d .
H23A H 0.9006 0.1411 0.4239 0.111 Uiso 1 1 calc R
H23B H 0.9115 0.1569 0.3550 0.111 Uiso 1 1 calc R
C24 C 0.7754(14) 0.4821(15) 0.3563(11) 0.099(8) Uani 1 1 d .
H24 H 0.7442 0.4804 0.3865 0.119 Uiso 1 1 calc R
C25 C 0.8434(15) 0.4261(15) 0.3567(10) 0.096(7) Uani 1 1 d .
H25 H 0.8684 0.3812 0.3879 0.115 Uiso 1 1 calc R
C26 C 0.4908(12) 0.730(2) 0.8064(8) 0.116(6) Uani 1 1 d U
H26A H 0.5100 0.6641 0.8044 0.140 Uiso 1 1 calc R
H26B H 0.5365 0.7716 0.8021 0.140 Uiso 1 1 calc R
C27 C 0.4878(12) 0.742(2) 0.8659(8) 0.116(6) Uani 1 1 d U
H27A H 0.4348 0.7166 0.8700 0.140 Uiso 1 1 calc R
H27B H 0.4884 0.8111 0.8747 0.140 Uiso 1 1 calc R
C28 C 0.9345(12) 0.0234(19) 0.3861(9) 0.098(8) Uani 1 1 d .
H28A H 0.9596 -0.0078 0.4268 0.117 Uiso 1 1 calc R
H28B H 0.9688 0.0081 0.3571 0.117 Uiso 1 1 calc R
C29 C 0.9562(11) 0.690(2) 0.5166(9) 0.113(5) Uani 1 1 d DU
H29A H 0.9522 0.6241 0.4993 0.136 Uiso 1 1 calc R
H29B H 1.0031 0.7191 0.5046 0.136 Uiso 1 1 calc R
C30 C 0.5557(11) 0.6949(16) 0.9168(8) 0.087(7) Uani 1 1 d .
H30A H 0.5315 0.6438 0.9374 0.104 Uiso 1 1 calc R
H30B H 0.5954 0.6648 0.8966 0.104 Uiso 1 1 calc R
C31 C 0.9832(11) 0.676(2) 0.5769(9) 0.112(5) Uani 1 1 d DU
H31A H 0.9408 0.6403 0.5909 0.135 Uiso 1 1 calc R
H31B H 0.9867 0.7400 0.5970 0.135 Uiso 1 1 calc R
C32 C 0.7899(8) 0.6981(10) 1.0811(6) 0.043(3) Uani 1 1 d U
H32 H 0.8366 0.7139 1.1136 0.052 Uiso 1 1 calc R
N12 N 0.7716(9) 0.6102(11) 1.0587(8) 0.077(4) Uani 1 1 d U
H12 H 0.7991 0.5575 1.0709 0.092 Uiso 1 1 calc R
C33 C 0.7345(9) 0.7606(11) 1.0522(7) 0.056(4) Uani 1 1 d U
H33 H 0.7345 0.8269 1.0609 0.068 Uiso 1 1 calc R
C34 C 0.5981(10) 0.7610(13) 0.9639(8) 0.073(5) Uani 1 1 d U
H34A H 0.5615 0.7819 0.9899 0.087 Uiso 1 1 calc R
H34B H 0.6141 0.8180 0.9433 0.087 Uiso 1 1 calc R
C35 C 0.9824(12) 0.2833(15) 0.2140(10) 0.088(6) Uani 1 1 d .
H35A H 1.0196 0.3332 0.2056 0.105 Uiso 1 1 calc R
H35B H 1.0120 0.2467 0.2512 0.105 Uiso 1 1 calc R
O1W O 0.7129(7) 0.9967(8) 0.0636(5) 0.071(3) Uani 1 1 d .
H1WA H 0.7518 0.9555 0.0763 0.085 Uiso 1 1 d R
H1WB H 0.7211 1.0470 0.0432 0.085 Uiso 1 1 d R
O76 O 0.3728(4) 0.9437(5) 0.4880(3) 0.0252(16) 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'
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'
Sr Sr -1.5307 3.2498 '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
O45 Mo1 O7 100.7(3) . .
O45 Mo1 O47 103.2(3) . .
O7 Mo1 O47 91.3(3) . .
O45 Mo1 O10 99.1(3) . .
O7 Mo1 O10 92.3(3) . .
O47 Mo1 O10 156.4(3) . .
O45 Mo1 O56 92.8(3) . .
O7 Mo1 O56 166.5(3) . .
O47 Mo1 O56 86.7(3) . .
O10 Mo1 O56 84.4(3) . .
O45 Mo1 O17 167.8(3) . .
O7 Mo1 O17 88.3(3) . .
O47 Mo1 O17 84.8(3) . .
O10 Mo1 O17 71.9(2) . .
O56 Mo1 O17 78.2(2) . .
O15 Mo2 O56 103.9(4) . .
O15 Mo2 O4 105.5(3) . .
O56 Mo2 O4 96.2(3) . .
O15 Mo2 O27 95.4(3) . .
O56 Mo2 O27 90.4(3) . .
O4 Mo2 O27 155.8(3) . .
O15 Mo2 O24 96.6(3) . .
O56 Mo2 O24 156.6(3) . .
O4 Mo2 O24 88.9(3) . .
O27 Mo2 O24 76.4(3) . .
O15 Mo2 O9 162.6(3) . .
O56 Mo2 O9 87.0(3) . .
O4 Mo2 O9 86.3(3) . .
O27 Mo2 O9 70.7(2) . .
O24 Mo2 O9 70.5(2) . .
O23 Mo3 O30 104.1(3) . .
O23 Mo3 O27 101.6(3) . .
O30 Mo3 O27 99.3(3) . .
O23 Mo3 O61 99.7(3) . .
O30 Mo3 O61 150.8(3) . .
O27 Mo3 O61 92.2(3) . .
O23 Mo3 O52 97.0(3) . .
O30 Mo3 O52 86.2(3) . .
O27 Mo3 O52 158.6(3) . .
O61 Mo3 O52 74.2(2) . .
O23 Mo3 O9 170.5(3) . .
O30 Mo3 O9 85.2(3) . .
O27 Mo3 O9 74.4(3) . .
O61 Mo3 O9 72.2(2) . .
O52 Mo3 O9 85.6(2) . .
O32 Mo4 O13 101.6(3) . .
O32 Mo4 O7 100.7(3) . .
O13 Mo4 O7 91.9(3) . .
O32 Mo4 O73 101.9(3) . .
O13 Mo4 O73 154.9(3) . .
O7 Mo4 O73 92.3(3) . .
O32 Mo4 O12 93.0(3) . .
O13 Mo4 O12 87.3(3) . .
O7 Mo4 O12 166.1(3) . .
O73 Mo4 O12 82.8(3) . .
O32 Mo4 O58 169.8(3) . .
O13 Mo4 O58 84.3(3) . .
O7 Mo4 O58 87.3(3) . .
O73 Mo4 O58 71.3(3) . .
O12 Mo4 O58 78.8(2) . .
O29 Mo5 O57 103.7(3) . .
O29 Mo5 O1 98.3(3) . .
O57 Mo5 O1 98.5(3) . .
O29 Mo5 O33 96.0(3) . .
O57 Mo5 O33 96.0(3) . .
O1 Mo5 O33 156.6(3) . .
O29 Mo5 O8 165.8(3) . .
O57 Mo5 O8 90.5(3) . .
O1 Mo5 O8 78.2(3) . .
O33 Mo5 O8 83.4(3) . .
O29 Mo5 O54 89.8(3) . .
O57 Mo5 O54 166.5(3) . .
O1 Mo5 O54 79.1(3) . .
O33 Mo5 O54 82.6(3) . .
O8 Mo5 O54 76.0(2) . .
O29 Mo5 Sr1 123.1(2) . .
O57 Mo5 Sr1 125.4(2) . .
O1 Mo5 Sr1 51.86(19) . .
O33 Mo5 Sr1 104.76(19) . .
O8 Mo5 Sr1 44.33(17) . .
O54 Mo5 Sr1 43.28(17) . .
O40 Mo6 O3 99.4(3) . .
O40 Mo6 O6 101.7(3) . .
O3 Mo6 O6 91.7(3) . .
O40 Mo6 O55 94.0(3) . .
O3 Mo6 O55 166.3(3) . .
O6 Mo6 O55 88.0(3) . .
O40 Mo6 O39 96.0(3) . .
O3 Mo6 O39 92.8(3) . .
O6 Mo6 O39 160.7(3) . .
O55 Mo6 O39 83.3(3) . .
O40 Mo6 O5 173.3(3) . .
O3 Mo6 O5 84.2(3) . .
O6 Mo6 O5 83.8(3) . .
O55 Mo6 O5 82.2(2) . .
O39 Mo6 O5 78.1(2) . .
O50 Mo7 O31 104.8(4) . .
O50 Mo7 O43 102.8(3) . .
O31 Mo7 O43 100.8(3) . .
O50 Mo7 O19 98.7(3) . .
O31 Mo7 O19 149.2(3) . .
O43 Mo7 O19 93.0(3) . .
O50 Mo7 O59 96.1(3) . .
O31 Mo7 O59 84.9(3) . .
O43 Mo7 O59 157.9(3) . .
O19 Mo7 O59 72.9(3) . .
O50 Mo7 O16 170.5(3) . .
O31 Mo7 O16 84.7(3) . .
O43 Mo7 O16 75.4(3) . .
O19 Mo7 O16 72.2(2) . .
O59 Mo7 O16 84.0(2) . .
O62 Mo8 O3 98.9(3) . .
O62 Mo8 O53 101.2(3) . .
O3 Mo8 O53 93.5(3) . .
O62 Mo8 O35 94.4(3) . .
O3 Mo8 O35 165.8(3) . .
O53 Mo8 O35 88.7(3) . .
O62 Mo8 O44 96.2(3) . .
O3 Mo8 O44 91.9(3) . .
O53 Mo8 O44 160.7(3) . .
O35 Mo8 O44 81.7(3) . .
O62 Mo8 O36 172.9(3) . .
O3 Mo8 O36 84.8(3) . .
O53 Mo8 O36 84.6(3) . .
O35 Mo8 O36 81.5(2) . .
O44 Mo8 O36 77.5(3) . .
O20 Mo9 O11 99.0(3) . .
O20 Mo9 O47 101.2(3) . .
O11 Mo9 O47 93.0(3) . .
O20 Mo9 O30 93.5(3) . .
O11 Mo9 O30 166.7(3) . .
O47 Mo9 O30 89.0(3) . .
O20 Mo9 O37 95.6(3) . .
O11 Mo9 O37 90.7(3) . .
O47 Mo9 O37 162.1(3) . .
O30 Mo9 O37 83.6(3) . .
O20 Mo9 O14 173.2(3) . .
O11 Mo9 O14 84.5(3) . .
O47 Mo9 O14 84.4(3) . .
O30 Mo9 O14 82.6(2) . .
O37 Mo9 O14 78.4(2) . .
O28 Mo10 O55 104.9(3) . .
O28 Mo10 O24 101.7(3) . .
O55 Mo10 O24 100.1(3) . .
O28 Mo10 O61 98.7(3) . .
O55 Mo10 O61 149.7(3) . .
O24 Mo10 O61 93.4(3) . .
O28 Mo10 O34 96.9(3) . .
O55 Mo10 O34 85.4(3) . .
O24 Mo10 O34 158.4(3) . .
O61 Mo10 O34 72.9(2) . .
O28 Mo10 O9 170.0(3) . .
O55 Mo10 O9 85.0(3) . .
O24 Mo10 O9 74.7(2) . .
O61 Mo10 O9 72.5(2) . .
O34 Mo10 O9 85.1(2) . .
O71 Mo11 O46 103.5(4) . .
O71 Mo11 O1 99.7(3) . .
O46 Mo11 O1 100.2(3) . .
O71 Mo11 O21 98.0(3) . .
O46 Mo11 O21 95.7(3) . .
O1 Mo11 O21 152.6(3) . .
O71 Mo11 O22 91.4(3) . .
O46 Mo11 O22 165.1(3) . .
O1 Mo11 O22 77.7(3) . .
O21 Mo11 O22 81.1(3) . .
O71 Mo11 O26 167.8(3) . .
O46 Mo11 O26 88.6(3) . .
O1 Mo11 O26 76.3(3) . .
O21 Mo11 O26 82.0(3) . .
O22 Mo11 O26 76.5(2) . .
O71 Mo11 Sr1 125.5(3) . .
O46 Mo11 Sr1 123.5(3) . .
O1 Mo11 Sr1 50.13(19) . .
O21 Mo11 Sr1 102.47(18) . .
O22 Mo11 Sr1 44.31(16) . .
O26 Mo11 Sr1 43.33(16) . .
O63 Mo12 O6 101.8(3) . .
O63 Mo12 O2 101.4(3) . .
O6 Mo12 O2 92.8(3) . .
O63 Mo12 O10 98.9(3) . .
O6 Mo12 O10 157.8(3) . .
O2 Mo12 O10 90.9(3) . .
O63 Mo12 O4 91.8(3) . .
O6 Mo12 O4 88.6(3) . .
O2 Mo12 O4 166.2(3) . .
O10 Mo12 O4 82.9(3) . .
O63 Mo12 O17 167.3(3) . .
O6 Mo12 O17 85.8(3) . .
O2 Mo12 O17 88.3(3) . .
O10 Mo12 O17 72.5(2) . .
O4 Mo12 O17 78.1(2) . .
O49 Mo13 O51 103.1(4) . .
O49 Mo13 O21 104.5(4) . .
O51 Mo13 O21 102.3(3) . .
O49 Mo13 O19 99.5(3) . .
O51 Mo13 O19 99.9(3) . .
O21 Mo13 O19 142.4(2) . .
O49 Mo13 O18 166.0(3) . .
O51 Mo13 O18 86.6(3) . .
O21 Mo13 O18 82.9(3) . .
O19 Mo13 O18 68.5(2) . .
O49 Mo13 O59 86.6(3) . .
O51 Mo13 O59 166.5(3) . .
O21 Mo13 O59 84.0(3) . .
O19 Mo13 O59 68.9(2) . .
O18 Mo13 O59 82.3(2) . .
O66 Mo14 O67 105.2(3) . .
O66 Mo14 O12 105.0(3) . .
O67 Mo14 O12 96.9(3) . .
O66 Mo14 O43 95.7(3) . .
O67 Mo14 O43 154.7(3) . .
O12 Mo14 O43 91.0(3) . .
O66 Mo14 O64 95.2(3) . .
O67 Mo14 O64 88.8(3) . .
O12 Mo14 O64 156.6(3) . .
O43 Mo14 O64 75.1(3) . .
O66 Mo14 O16 162.0(3) . .
O67 Mo14 O16 85.7(3) . .
O12 Mo14 O16 87.4(3) . .
O43 Mo14 O16 70.7(2) . .
O64 Mo14 O16 70.3(2) . .
O65 Mo15 O35 104.1(3) . .
O65 Mo15 O64 103.3(3) . .
O35 Mo15 O64 101.1(3) . .
O65 Mo15 O19 97.6(3) . .
O35 Mo15 O19 150.5(3) . .
O64 Mo15 O19 92.9(3) . .
O65 Mo15 O18 96.0(3) . .
O35 Mo15 O18 85.5(3) . .
O64 Mo15 O18 157.3(3) . .
O19 Mo15 O18 72.5(3) . .
O65 Mo15 O16 169.9(3) . .
O35 Mo15 O16 85.9(3) . .
O64 Mo15 O16 75.9(3) . .
O19 Mo15 O16 72.5(2) . .
O18 Mo15 O16 83.0(2) . .
O72 Mo16 O11 98.8(3) . .
O72 Mo16 O13 100.9(3) . .
O11 Mo16 O13 92.3(3) . .
O72 Mo16 O31 94.5(3) . .
O11 Mo16 O31 166.0(3) . .
O13 Mo16 O31 89.5(3) . .
O72 Mo16 O42 94.9(3) . .
O11 Mo16 O42 93.4(3) . .
O13 Mo16 O42 162.2(3) . .
O31 Mo16 O42 81.1(3) . .
O72 Mo16 O38 172.3(3) . .
O11 Mo16 O38 85.0(3) . .
O13 Mo16 O38 85.6(3) . .
O31 Mo16 O38 81.3(2) . .
O42 Mo16 O38 78.1(3) . .
O75 Mo17 O60 102.1(4) . .
O75 Mo17 O33 102.6(3) . .
O60 Mo17 O33 103.9(3) . .
O75 Mo17 O61 102.6(3) . .
O60 Mo17 O61 99.4(3) . .
O33 Mo17 O61 140.9(3) . .
O75 Mo17 O34 86.1(3) . .
O60 Mo17 O34 167.5(3) . .
O33 Mo17 O34 83.1(3) . .
O61 Mo17 O34 69.4(2) . .
O75 Mo17 O52 169.2(3) . .
O60 Mo17 O52 86.1(3) . .
O33 Mo17 O52 81.7(3) . .
O61 Mo17 O52 68.9(2) . .
O34 Mo17 O52 84.7(2) . .
O54 Sr1 O8 64.8(2) . .
O54 Sr1 O26 114.8(2) . .
O8 Sr1 O26 80.1(2) . .
O54 Sr1 O5 74.0(2) . .
O8 Sr1 O5 102.5(2) . .
O26 Sr1 O5 170.8(2) . .
O54 Sr1 O22 80.2(2) . .
O8 Sr1 O22 114.3(2) . .
O26 Sr1 O22 66.4(2) . .
O5 Sr1 O22 119.5(2) . .
O54 Sr1 O36 121.5(2) . .
O8 Sr1 O36 171.0(2) . .
O26 Sr1 O36 101.4(2) . .
O5 Sr1 O36 74.7(2) . .
O22 Sr1 O36 74.1(2) . .
O54 Sr1 O38 173.5(2) . .
O8 Sr1 O38 117.8(2) . .
O26 Sr1 O38 71.7(2) . .
O5 Sr1 O38 99.5(2) . .
O22 Sr1 O38 103.2(2) . .
O36 Sr1 O38 55.2(2) . .
O54 Sr1 O14 101.99(19) . .
O8 Sr1 O14 72.7(2) . .
O26 Sr1 O14 118.0(2) . .
O5 Sr1 O14 55.42(18) . .
O22 Sr1 O14 172.8(2) . .
O36 Sr1 O14 99.05(19) . .
O38 Sr1 O14 73.98(19) . .
O54 Sr1 O1 58.0(2) . .
O8 Sr1 O1 56.91(19) . .
O26 Sr1 O1 56.8(2) . .
O5 Sr1 O1 131.96(19) . .
O22 Sr1 O1 57.4(2) . .
O36 Sr1 O1 131.27(19) . .
O38 Sr1 O1 128.5(2) . .
O14 Sr1 O1 129.59(19) . .
O54 Sr1 P2 89.17(15) . .
O8 Sr1 P2 88.72(15) . .
O26 Sr1 P2 145.02(16) . .
O5 Sr1 P2 27.70(14) . .
O22 Sr1 P2 146.60(16) . .
O36 Sr1 P2 85.09(14) . .
O38 Sr1 P2 84.99(15) . .
O14 Sr1 P2 27.81(13) . .
O1 Sr1 P2 139.15(12) . .
O54 Sr1 P1 148.28(16) . .
O8 Sr1 P1 144.67(15) . .
O26 Sr1 P1 88.15(15) . .
O5 Sr1 P1 84.78(14) . .
O22 Sr1 P1 90.45(15) . .
O36 Sr1 P1 27.71(15) . .
O38 Sr1 P1 27.65(15) . .
O14 Sr1 P1 84.13(14) . .
O1 Sr1 P1 138.63(12) . .
P2 Sr1 P1 82.11(6) . .
O54 Sr1 Mo5 37.03(15) . .
O8 Sr1 Mo5 37.08(15) . .
O26 Sr1 Mo5 82.56(15) . .
O5 Sr1 Mo5 104.86(14) . .
O22 Sr1 Mo5 82.21(15) . .
O36 Sr1 Mo5 151.67(14) . .
O38 Sr1 Mo5 148.35(15) . .
O14 Sr1 Mo5 103.73(14) . .
O1 Sr1 Mo5 31.36(12) . .
P2 Sr1 Mo5 107.81(5) . .
P1 Sr1 Mo5 169.90(5) . .
O38 P1 O36 106.9(4) . .
O38 P1 O58 111.6(4) . .
O36 P1 O58 111.6(4) . .
O38 P1 O16 109.3(4) . .
O36 P1 O16 109.6(4) . .
O58 P1 O16 107.7(4) . .
O38 P1 Sr1 54.3(3) . .
O36 P1 Sr1 53.1(2) . .
O58 P1 Sr1 122.3(3) . .
O16 P1 Sr1 129.9(3) . .
O68 Ni1 O76 80.9(3) . 2_646
O68 Ni1 O76 80.9(3) . 2_646
O76 Ni1 O76 0.0(4) 2_646 2_646
O68 Ni1 O25 97.9(3) . .
O76 Ni1 O25 178.1(3) 2_646 .
O76 Ni1 O25 178.1(3) 2_646 .
O68 Ni1 O48 175.8(3) . .
O76 Ni1 O48 100.4(3) 2_646 .
O76 Ni1 O48 100.4(3) 2_646 .
O25 Ni1 O48 80.9(3) . .
O68 Ni1 O29 90.7(3) . .
O76 Ni1 O29 87.9(3) 2_646 .
O76 Ni1 O29 87.9(3) 2_646 .
O25 Ni1 O29 93.6(3) . .
O48 Ni1 O29 85.4(3) . .
O68 Ni1 O57 94.6(3) . 2_646
O76 Ni1 O57 91.9(3) 2_646 2_646
O76 Ni1 O57 91.9(3) 2_646 2_646
O25 Ni1 O57 86.7(3) . 2_646
O48 Ni1 O57 89.3(3) . 2_646
O29 Ni1 O57 174.6(3) . 2_646
O14 P2 O5 107.4(3) . .
O14 P2 O17 111.5(4) . .
O5 P2 O17 111.1(4) . .
O14 P2 O9 109.7(4) . .
O5 P2 O9 109.9(4) . .
O17 P2 O9 107.3(3) . .
O14 P2 Sr1 54.7(2) . .
O5 P2 Sr1 52.9(2) . .
O17 P2 Sr1 123.7(2) . .
O9 P2 Sr1 129.1(2) . .
O39 P3 O25 107.9(4) . .
O39 P3 O54 109.4(4) . .
O25 P3 O54 110.8(4) . .
O39 P3 O34 110.8(4) . .
O25 P3 O34 110.5(4) . .
O54 P3 O34 107.3(4) . .
O39 P3 Sr1 85.5(3) . .
O25 P3 Sr1 141.1(3) . .
O34 P3 Sr1 97.4(3) . .
O76 P4 O8 110.1(4) . .
O76 P4 O37 107.9(4) . .
O8 P4 O37 108.5(4) . .
O76 P4 O52 111.8(4) . .
O8 P4 O52 107.6(4) . .
O37 P4 O52 110.9(4) . .
O76 P4 Sr1 140.3(3) . .
O37 P4 Sr1 86.2(3) . .
O52 P4 Sr1 96.2(3) . .
O44 P5 O22 111.4(4) . .
O44 P5 O18 111.9(4) . .
O22 P5 O18 110.5(4) . .
O44 P5 O41 108.5(4) . .
O22 P5 O41 106.7(4) . .
O18 P5 O41 107.6(4) . .
O44 P5 Sr1 88.4(3) . .
O18 P5 Sr1 95.7(3) . .
O41 P5 Sr1 142.7(3) . .
O26 P6 O42 112.6(4) . .
O26 P6 O59 109.4(4) . .
O42 P6 O59 112.9(4) . .
O26 P6 O70 108.4(4) . .
O42 P6 O70 105.6(4) . .
O59 P6 O70 107.7(4) . .
O42 P6 Sr1 90.6(3) . .
O59 P6 Sr1 98.0(3) . .
O70 P6 Sr1 140.7(3) . .
Mo11 O1 Mo5 163.7(4) . .
Mo11 O1 Sr1 99.4(2) . .
Mo5 O1 Sr1 96.8(2) . .
Mo18 O2 Mo12 170.6(4) . .
Mo8 O3 Mo6 171.2(4) . .
Mo2 O4 Mo12 140.5(4) . .
P2 O5 Mo6 130.3(4) . .
P2 O5 Sr1 99.4(3) . .
Mo6 O5 Sr1 130.0(3) . .
Mo12 O6 Mo6 159.0(4) . .
Mo1 O7 Mo4 171.7(4) . .
P4 O8 Mo5 124.7(4) . .
P4 O8 Sr1 130.2(4) . .
Mo5 O8 Sr1 98.6(2) . .
P2 O9 Mo2 120.1(3) . .
P2 O9 Mo10 126.4(4) . .
Mo2 O9 Mo10 90.7(2) . .
P2 O9 Mo3 125.6(4) . .
Mo2 O9 Mo3 90.3(2) . .
Mo10 O9 Mo3 93.6(2) . .
Mo12 O10 Mo1 119.9(3) . .
Mo9 O11 Mo16 170.9(4) . .
Mo14 O12 Mo4 139.3(4) . .
Mo16 O13 Mo4 159.1(4) . .
P2 O14 Mo9 130.2(4) . .
P2 O14 Sr1 97.5(3) . .
Mo9 O14 Sr1 131.9(3) . .
P1 O16 Mo15 125.9(4) . .
P1 O16 Mo14 120.3(3) . .
Mo15 O16 Mo14 90.5(2) . .
P1 O16 Mo7 126.4(4) . .
Mo15 O16 Mo7 93.5(2) . .
Mo14 O16 Mo7 89.8(2) . .
P2 O17 Mo12 128.4(4) . .
P2 O17 Mo1 128.5(4) . .
Mo12 O17 Mo1 95.7(2) . .
P5 O18 Mo15 135.2(4) . .
P5 O18 Mo13 123.3(4) . .
Mo15 O18 Mo13 98.4(2) . .
Mo13 O19 Mo15 112.6(3) . .
Mo13 O19 Mo7 112.5(3) . .
Mo15 O19 Mo7 116.7(3) . .
Mo13 O21 Mo11 158.6(3) . .
P5 O22 Mo11 127.6(4) . .
P5 O22 Sr1 123.4(4) . .
Mo11 O22 Sr1 97.9(2) . .
Mo10 O24 Mo2 123.4(3) . .
P3 O25 Ni1 122.3(4) . .
P6 O26 Mo11 126.2(4) . .
P6 O26 Sr1 127.9(4) . .
Mo11 O26 Sr1 99.0(2) . .
Mo3 O27 Mo2 123.4(3) . .
Mo5 O29 Ni1 133.0(4) . .
Mo3 O30 Mo9 147.7(4) . .
Mo7 O31 Mo16 149.5(4) . .
Mo17 O33 Mo5 158.1(4) . .
P3 O34 Mo10 136.9(4) . .
P3 O34 Mo17 123.5(4) . .
Mo10 O34 Mo17 98.3(2) . .
Mo15 O35 Mo8 148.7(4) . .
P1 O36 Mo8 129.4(4) . .
P1 O36 Sr1 99.2(3) . .
Mo8 O36 Sr1 130.6(3) . .
P4 O37 Mo9 134.1(4) . .
P1 O38 Mo16 129.3(4) . .
P1 O38 Sr1 98.1(3) . .
Mo16 O38 Sr1 131.7(3) . .
P3 O39 Mo6 135.9(4) . .
P6 O42 Mo16 132.5(4) . .
Mo7 O43 Mo14 122.8(3) . .
P5 O44 Mo8 134.1(4) . .
Mo9 O47 Mo1 159.5(4) . .
Ni1 O48 H48A 120.0 . .
Ni1 O48 H48B 120.0 . .
H48A O48 H48B 120.0 . .
P4 O52 Mo3 137.6(4) . .
P4 O52 Mo17 123.5(4) . .
Mo3 O52 Mo17 97.6(2) . .
Mo8 O53 Mo18 159.7(4) . .
P3 O54 Mo5 125.8(4) . .
P3 O54 Sr1 129.0(4) . .
Mo5 O54 Sr1 99.7(2) . .
Mo10 O55 Mo6 149.0(4) . .
Mo2 O56 Mo1 139.7(4) . .
Mo5 O57 Ni1 130.9(4) . 2_656
P1 O58 Mo18 128.7(4) . .
P1 O58 Mo4 129.2(4) . .
Mo18 O58 Mo4 93.8(2) . .
P6 O59 Mo7 135.7(4) . .
P6 O59 Mo13 124.6(4) . .
Mo7 O59 Mo13 98.3(3) . .
Mo17 O61 Mo10 112.2(3) . .
Mo17 O61 Mo3 112.4(3) . .
Mo10 O61 Mo3 117.2(3) . .
Mo15 O64 Mo14 122.1(3) . .
Mo14 O67 Mo18 139.1(4) . .
C6 N1 C33 106.1(13) . .
C6 N1 C34 129.7(14) . .
C33 N1 C34 124.1(14) . .
Ni1 O68 H68A 120.0 . .
Ni1 O68 H68B 120.0 . .
H68A O68 H68B 120.0 . .
N4 C36 C16 114.8(12) . .
N4 C36 H36A 108.5 . .
C16 C36 H36A 108.6 . .
N4 C36 H36B 108.6 . .
C16 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
Mo18 O73 Mo4 123.0(3) . .
C3 N2 C19 106.9(12) . .
C3 N2 C7 126.3(11) . .
C19 N2 C7 126.7(12) . .
C14 N3 C2 107.5(11) . .
C14 N3 C12 128.4(16) . .
C2 N3 C12 124.0(16) . .
C1 N4 C15 108.1(11) . .
C1 N4 C36 126.4(12) . .
C15 N4 C36 125.4(13) . .
N4 C1 N7 110.3(11) . .
N4 C1 H1 124.8 . .
N7 C1 H1 124.9 . .
N6 C2 N3 110.2(15) . .
N6 C2 H2 125.0 . .
N3 C2 H2 124.8 . .
O74 Mo18 O2 100.7(3) . .
O74 Mo18 O53 101.4(3) . .
O2 Mo18 O53 90.4(3) . .
O74 Mo18 O73 100.9(3) . .
O2 Mo18 O73 94.2(3) . .
O53 Mo18 O73 155.9(3) . .
O74 Mo18 O67 91.9(3) . .
O2 Mo18 O67 167.4(3) . .
O53 Mo18 O67 87.0(3) . .
O73 Mo18 O67 83.3(3) . .
O74 Mo18 O58 168.4(3) . .
O2 Mo18 O58 89.0(3) . .
O53 Mo18 O58 84.7(3) . .
O73 Mo18 O58 71.8(3) . .
O67 Mo18 O58 78.5(2) . .
C3 N5 C4 107.9(12) . .
C3 N5 H5 126.1 . .
C4 N5 H5 126.1 . .
C2 N6 C21 106.8(14) . .
C2 N6 H6 126.6 . .
C21 N6 H6 126.7 . .
C1 N7 C5 106.4(11) . .
C1 N7 H7 126.8 . .
C5 N7 H7 126.8 . .
N5 C3 N2 109.1(12) . .
N5 C3 H3 125.5 . .
N2 C3 H3 125.4 . .
C19 C4 N5 106.7(12) . .
C19 C4 H4 126.6 . .
N5 C4 H4 126.7 . .
C15 C5 N7 109.2(11) . .
C15 C5 H5A 125.4 . .
N7 C5 H5A 125.4 . .
N1 C6 N12 109.5(14) . .
N1 C6 H6A 125.1 . .
N12 C6 H6A 125.4 . .
C28 C7 N2 114.3(14) . .
C28 C7 H7A 108.7 . .
N2 C7 H7A 108.7 . .
C28 C7 H7B 108.7 . .
N2 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C8 N8 C11 107.9(12) . .
C8 N8 C9 125.6(11) . .
C11 N8 C9 126.2(11) . .
C8 N9 C10 107.1(11) . .
C8 N9 H9 126.4 . .
C10 N9 H9 126.5 . .
N9 C8 N8 110.5(12) . .
N9 C8 H8 124.8 . .
N8 C8 H8 124.7 . .
C13 C9 N8 112.9(10) . .
C13 C9 H9A 109.1 . .
N8 C9 H9A 109.0 . .
C13 C9 H9B 109.0 . .
N8 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C11 C10 N9 107.7(12) . .
C11 C10 H10 126.1 . .
N9 C10 H10 126.2 . .
H2WA O2W H2WB 120.0 . .
C24 N10 C17 110.9(14) . .
C24 N10 H10A 124.5 . .
C17 N10 H10A 124.6 . .
C17 N11 C25 105.3(14) . .
C17 N11 C20 129.1(13) . .
C25 N11 C20 125.5(14) . .
C10 C11 N8 106.8(13) . .
C10 C11 H11 126.6 . .
N8 C11 H11 126.6 . .
C29 C12 N3 112.1(14) . .
C29 C12 H12A 108.7 . .
N3 C12 H12A 109.2 . .
C29 C12 H12B 109.7 . .
N3 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C9 C13 C18 119.7(14) . .
C9 C13 H13A 107.4 . .
C18 C13 H13A 107.4 . .
C9 C13 H13B 107.4 . .
C18 C13 H13B 107.4 . .
H13A C13 H13B 107.0 . .
N3 C14 C21 108.7(15) . .
N3 C14 H14 125.7 . .
C21 C14 H14 125.6 . .
C5 C15 N4 106.0(12) . .
C5 C15 H15 127.0 . .
N4 C15 H15 127.0 . .
C26 C16 C36 113.4(17) . .
C26 C16 H16A 108.8 . .
C36 C16 H16A 109.0 . .
C26 C16 H16B 109.0 . .
C36 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
N10 C17 N11 108.8(14) . .
N10 C17 H17 125.7 . .
N11 C17 H17 125.6 . .
C35 C18 C13 108.0(15) . .
C35 C18 H18A 110.1 . .
C13 C18 H18A 110.1 . .
C35 C18 H18B 110.1 . .
C13 C18 H18B 110.1 . .
H18A C18 H18B 108.4 . .
C4 C19 N2 109.4(13) . .
C4 C19 H19 125.3 . .
N2 C19 H19 125.3 . .
N11 C20 C22 111.4(14) . .
N11 C20 H20A 109.4 . .
C22 C20 H20A 109.4 . .
N11 C20 H20B 109.3 . .
C22 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C14 C21 N6 106.8(14) . .
C14 C21 H21 126.6 . .
N6 C21 H21 126.6 . .
C20 C22 C35 106.6(16) . .
C20 C22 H22A 110.4 . .
C35 C22 H22A 110.4 . .
C20 C22 H22B 110.3 . .
C35 C22 H22B 110.4 . .
H22A C22 H22B 108.6 . .
C28 C23 C31 120.0(18) . 2_746
C28 C23 H23A 107.5 . .
C31 C23 H23A 107.3 2_746 .
C28 C23 H23B 107.4 . .
C31 C23 H23B 107.1 2_746 .
H23A C23 H23B 106.9 . .
N10 C24 C25 107.9(16) . .
N10 C24 H24 126.1 . .
C25 C24 H24 126.0 . .
C24 C25 N11 107.1(18) . .
C24 C25 H25 126.4 . .
N11 C25 H25 126.5 . .
C27 C26 C16 131.1(16) . .
C27 C26 H26A 104.3 . .
C16 C26 H26A 104.3 . .
C27 C26 H26B 104.7 . .
C16 C26 H26B 104.7 . .
H26A C26 H26B 105.7 . .
C26 C27 C30 117.2(16) . .
C26 C27 H27A 108.2 . .
C30 C27 H27A 108.0 . .
C26 C27 H27B 107.8 . .
C30 C27 H27B 108.0 . .
H27A C27 H27B 107.3 . .
C23 C28 C7 115.7(15) . .
C23 C28 H28A 108.3 . .
C7 C28 H28A 108.3 . .
C23 C28 H28B 108.4 . .
C7 C28 H28B 108.4 . .
H28A C28 H28B 107.4 . .
C31 C29 C12 135(2) . .
C31 C29 H29A 104.3 . .
C12 C29 H29A 103.9 . .
C31 C29 H29B 103.0 . .
C12 C29 H29B 103.1 . .
H29A C29 H29B 105.2 . .
C34 C30 C27 113.2(19) . .
C34 C30 H30A 109.0 . .
C27 C30 H30A 109.0 . .
C34 C30 H30B 108.9 . .
C27 C30 H30B 108.9 . .
H30A C30 H30B 107.8 . .
C29 C31 C23 121(2) . 2_756
C29 C31 H31A 106.5 . .
C23 C31 H31A 106.7 2_756 .
C29 C31 H31B 107.9 . .
C23 C31 H31B 107.3 2_756 .
H31A C31 H31B 106.7 . .
C33 C32 N12 111.4(14) . .
C33 C32 H32 124.2 . .
N12 C32 H32 124.4 . .
C32 N12 C6 105.0(14) . .
C32 N12 H12 127.6 . .
C6 N12 H12 127.4 . .
C32 C33 N1 108.1(14) . .
C32 C33 H33 125.9 . .
N1 C33 H33 126.0 . .
C30 C34 N1 110.5(15) . .
C30 C34 H34A 109.5 . .
N1 C34 H34A 109.6 . .
C30 C34 H34B 109.6 . .
N1 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
C18 C35 C22 112.3(17) . .
C18 C35 H35A 109.1 . .
C22 C35 H35A 109.1 . .
C18 C35 H35B 109.2 . .
C22 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
H1WA O1W H1WB 120.0 . .
P4 O76 Ni1 122.0(4) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O45 1.685(7) .
Mo1 O7 1.874(6) .
Mo1 O47 1.883(7) .
Mo1 O10 1.959(7) .
Mo1 O56 2.099(7) .
Mo1 O17 2.299(6) .
Mo2 O15 1.682(6) .
Mo2 O56 1.787(7) .
Mo2 O4 1.800(7) .
Mo2 O27 2.084(7) .
Mo2 O24 2.089(7) .
Mo2 O9 2.400(6) .
Mo3 O23 1.685(7) .
Mo3 O30 1.777(7) .
Mo3 O27 1.805(7) .
Mo3 O61 2.069(7) .
Mo3 O52 2.117(6) .
Mo3 O9 2.431(7) .
Mo4 O32 1.666(7) .
Mo4 O13 1.887(7) .
Mo4 O7 1.888(6) .
Mo4 O73 1.911(7) .
Mo4 O12 2.115(6) .
Mo4 O58 2.311(6) .
Mo5 O29 1.727(7) .
Mo5 O57 1.727(7) .
Mo5 O1 1.908(6) .
Mo5 O33 1.936(6) .
Mo5 O8 2.220(7) .
Mo5 O54 2.224(7) .
Mo5 Sr1 3.6406(12) .
Mo6 O40 1.680(7) .
Mo6 O3 1.870(6) .
Mo6 O6 1.899(7) .
Mo6 O55 2.038(6) .
Mo6 O39 2.050(7) .
Mo6 O5 2.233(7) .
Mo7 O50 1.686(7) .
Mo7 O31 1.775(6) .
Mo7 O43 1.789(7) .
Mo7 O19 2.065(7) .
Mo7 O59 2.152(7) .
Mo7 O16 2.418(6) .
Mo8 O62 1.673(7) .
Mo8 O3 1.862(6) .
Mo8 O53 1.870(7) .
Mo8 O35 2.060(6) .
Mo8 O44 2.072(7) .
Mo8 O36 2.242(6) .
Mo9 O20 1.678(7) .
Mo9 O11 1.865(6) .
Mo9 O47 1.882(7) .
Mo9 O30 2.041(7) .
Mo9 O37 2.076(6) .
Mo9 O14 2.218(6) .
Mo10 O28 1.687(7) .
Mo10 O55 1.772(7) .
Mo10 O24 1.799(6) .
Mo10 O61 2.068(7) .
Mo10 O34 2.143(6) .
Mo10 O9 2.416(6) .
Mo11 O71 1.693(8) .
Mo11 O46 1.709(8) .
Mo11 O1 1.904(6) .
Mo11 O21 1.955(6) .
Mo11 O22 2.292(7) .
Mo11 O26 2.295(7) .
Mo11 Sr1 3.7063(11) .
Mo12 O63 1.686(7) .
Mo12 O6 1.870(7) .
Mo12 O2 1.889(6) .
Mo12 O10 1.959(7) .
Mo12 O4 2.099(7) .
Mo12 O17 2.276(6) .
Mo13 O49 1.684(7) .
Mo13 O51 1.697(7) .
Mo13 O21 1.864(7) .
Mo13 O19 2.044(7) .
Mo13 O18 2.358(6) .
Mo13 O59 2.359(6) .
Mo14 O66 1.693(7) .
Mo14 O67 1.791(7) .
Mo14 O12 1.792(7) .
Mo14 O43 2.093(7) .
Mo14 O64 2.120(7) .
Mo14 O16 2.415(6) .
Mo15 O65 1.673(7) .
Mo15 O35 1.764(7) .
Mo15 O64 1.784(7) .
Mo15 O19 2.061(7) .
Mo15 O18 2.152(7) .
Mo15 O16 2.404(7) .
Mo16 O72 1.671(7) .
Mo16 O11 1.870(6) .
Mo16 O13 1.882(7) .
Mo16 O31 2.058(6) .
Mo16 O42 2.084(7) .
Mo16 O38 2.233(6) .
Mo17 O75 1.696(7) .
Mo17 O60 1.696(8) .
Mo17 O33 1.849(6) .
Mo17 O61 2.027(6) .
Mo17 O34 2.347(7) .
Mo17 O52 2.402(7) .
Sr1 O54 2.532(6) .
Sr1 O8 2.573(7) .
Sr1 O26 2.575(7) .
Sr1 O5 2.609(6) .
Sr1 O22 2.614(6) .
Sr1 O36 2.616(6) .
Sr1 O38 2.648(6) .
Sr1 O14 2.656(6) .
Sr1 O1 2.883(6) .
Sr1 P2 3.226(2) .
Sr1 P1 3.229(2) .
P1 O38 1.514(7) .
P1 O36 1.521(7) .
P1 O58 1.541(6) .
P1 O16 1.576(6) .
Ni1 O68 2.058(7) .
Ni1 O76 2.060(7) 2_646
Ni1 O76 2.060(7) 2_646
Ni1 O25 2.063(7) .
Ni1 O48 2.094(7) .
Ni1 O29 2.111(7) .
Ni1 O57 2.125(7) 2_646
P2 O14 1.518(6) .
P2 O5 1.520(7) .
P2 O17 1.537(6) .
P2 O9 1.578(6) .
P3 O39 1.521(7) .
P3 O25 1.522(7) .
P3 O54 1.525(7) .
P3 O34 1.570(6) .
P4 O76 1.497(7) .
P4 O8 1.529(7) .
P4 O37 1.547(7) .
P4 O52 1.570(7) .
P5 O44 1.517(7) .
P5 O22 1.522(7) .
P5 O18 1.551(7) .
P5 O41 1.577(7) .
P6 O26 1.512(7) .
P6 O42 1.512(7) .
P6 O59 1.548(7) .
P6 O70 1.589(7) .
O2 Mo18 1.876(6) .
O48 H48A 0.8499 .
O48 H48B 0.8499 .
O53 Mo18 1.899(7) .
O57 Ni1 2.125(7) 2_656
O58 Mo18 2.289(7) .
O67 Mo18 2.121(6) .
N1 C6 1.33(2) .
N1 C33 1.347(18) .
N1 C34 1.551(19) .
O68 H68A 0.8499 .
O68 H68B 0.8500 .
C36 N4 1.462(16) .
C36 C16 1.48(2) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
O73 Mo18 1.910(7) .
O74 Mo18 1.671(7) .
N2 C3 1.356(17) .
N2 C19 1.366(16) .
N2 C7 1.487(18) .
N3 C14 1.328(18) .
N3 C2 1.336(19) .
N3 C12 1.483(16) .
N4 C1 1.303(16) .
N4 C15 1.354(16) .
C1 N7 1.309(16) .
C1 H1 0.9300 .
C2 N6 1.31(2) .
C2 H2 0.9300 .
N5 C3 1.288(18) .
N5 C4 1.421(19) .
N5 H5 0.8600 .
N6 C21 1.38(2) .
N6 H6 0.8600 .
N7 C5 1.344(17) .
N7 H7 0.8600 .
C3 H3 0.9300 .
C4 C19 1.29(2) .
C4 H4 0.9300 .
C5 C15 1.328(19) .
C5 H5A 0.9300 .
C6 N12 1.36(2) .
C6 H6A 0.9300 .
C7 C28 1.44(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
N8 C8 1.302(15) .
N8 C11 1.362(18) .
N8 C9 1.479(15) .
N9 C8 1.298(16) .
N9 C10 1.369(17) .
N9 H9 0.8600 .
C8 H8 0.9300 .
C9 C13 1.465(18) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.33(2) .
C10 H10 0.9300 .
O2W H2WA 0.8501 .
O2W H2WB 0.8501 .
N10 C24 1.28(2) .
N10 C17 1.326(19) .
N10 H10A 0.8600 .
N11 C17 1.343(19) .
N11 C25 1.39(2) .
N11 C20 1.459(17) .
C11 H11 0.9300 .
C12 C29 1.46(2) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.53(2) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C21 1.34(2) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C26 1.48(2) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17 0.9300 .
C18 C35 1.45(2) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19 0.9300 .
C20 C22 1.47(2) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21 0.9300 .
C22 C35 1.57(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C28 1.44(3) .
C23 C31 1.48(3) 2_746
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.37(3) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.31(2) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C30 1.50(2) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C31 1.277(11) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C34 1.41(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C23 1.48(3) 2_756
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.296(19) .
C32 N12 1.308(19) .
C32 H32 0.9300 .
N12 H12 0.8600 .
C33 H33 0.9300 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
O1W H1WA 0.8501 .
O1W H1WB 0.8499 .
O76 Ni1 2.060(7) 2_656
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
O48 H48A O29 0.85 2.72 2.853(10) 90.2 .
O48 H48B O26 0.85 2.37 3.028(10) 134.0 2_646
O48 H48B O46 0.85 2.43 3.107(11) 137.2 2_646
O48 H48B O1 0.85 2.49 3.235(10) 146.8 2_646
O68 H68A O22 0.85 2.40 3.114(11) 141.3 .
O68 H68A O71 0.85 2.62 3.314(12) 139.4 .
O68 H68B O57 0.85 2.99 3.074(11) 87.5 2_646
O2W H2WA O51 0.85 2.48 2.866(12) 108.4 .
O2W H2WB O66 0.85 2.48 2.985(11) 118.6 2_645
O1W H1WA O49 0.85 3.09 3.291(13) 96.0 .
O1W H1WB O67 0.85 2.12 2.961(12) 168.1 2_655
