#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:19:37 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/74/4347435.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_4347435
loop_
_publ_author_name
'Chen, Zhao-Yi'
'Lü, Jing-Hua'
'Yu, Kai'
'Zhang, He'
'Wang, Lu'
'Wang, Chun-Mei'
'Zhou, Bai-Bin'
_publ_section_title
;
 Nonclassical Phosphomolybdates with Different Degrees of Reduction:
 Syntheses and Structural and Photo/Electrocatalytic Properties.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8309
_journal_page_last               8320
_journal_paper_doi               10.1021/acs.inorgchem.6b00158
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C48 H94 Cd4 Mo36 N48 O171 P12 Sr2'
_chemical_formula_sum            'C48 H94 Cd4 Mo36 N48 O171 P12 Sr2'
_chemical_formula_weight         8530.07
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.797(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.271(6)
_cell_length_b                   14.132(5)
_cell_length_c                   40.470(13)
_cell_measurement_reflns_used    65555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.01
_cell_volume                     10396(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            65555
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    3.216
_exptl_absorpt_correction_T_max  0.5738
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8092
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.286
_refine_diff_density_min         -2.610
_refine_diff_density_rms         0.335
_refine_ls_extinction_coef       0.000096(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1415
_refine_ls_number_reflns         18333
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0659
_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)+(0.0790P)²+419.4432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                16158
_reflns_number_total             18333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00158_si_002.cif
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347435
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.78385(4) 0.32259(6) 0.617295(19) 0.01302(17) Uani 1 1 d .
Mo2 Mo 0.64183(4) 0.31750(6) 0.743606(19) 0.01368(17) Uani 1 1 d .
Mo3 Mo 0.21366(4) 0.17827(6) 0.64614(2) 0.01436(17) Uani 1 1 d .
Mo4 Mo 0.80393(4) 0.25854(6) 0.697776(19) 0.01323(17) Uani 1 1 d .
Mo5 Mo 0.57692(4) 0.27587(6) 0.526267(19) 0.01686(18) Uani 1 1 d .
Mo6 Mo 0.37655(4) 0.02799(6) 0.638386(19) 0.01342(17) Uani 1 1 d .
Mo7 Mo 0.57897(4) -0.00728(5) 0.638973(19) 0.01239(17) Uani 1 1 d .
Mo8 Mo 0.23238(4) 0.41707(6) 0.62506(2) 0.01532(18) Uani 1 1 d .
Mo9 Mo 0.55962(4) 0.04365(6) 0.54898(2) 0.01598(18) Uani 1 1 d .
Mo10 Mo 0.37440(4) 0.31495(6) 0.528138(19) 0.01616(18) Uani 1 1 d .
Mo11 Mo 0.76598(4) 0.08496(6) 0.641146(19) 0.01308(17) Uani 1 1 d .
Mo12 Mo 0.35686(4) 0.08635(6) 0.54823(2) 0.01642(18) Uani 1 1 d .
Mo13 Mo 0.74280(4) 0.14777(6) 0.559784(19) 0.01533(18) Uani 1 1 d .
Mo14 Mo 0.24490(4) 0.34534(6) 0.70579(2) 0.01607(18) Uani 1 1 d .
Cd1 Cd 0.68888(4) 0.57477(5) 0.738266(18) 0.02072(17) Uani 1 1 d .
Mo15 Mo 0.43849(4) 0.34726(6) 0.74647(2) 0.01648(18) Uani 1 1 d .
Mo16 Mo 0.20643(4) 0.24680(6) 0.56474(2) 0.01734(18) Uani 1 1 d .
Mo17 Mo 0.61113(4) 0.45149(6) 0.593935(19) 0.01333(17) Uani 1 1 d .
Sr1 Sr 0.51317(5) 0.27920(6) 0.66993(2) 0.01346(19) Uani 1 1 d .
Mo18 Mo 0.41001(4) 0.48683(6) 0.59699(2) 0.01409(17) Uani 1 1 d .
Cd2 Cd 0.40516(5) 0.01520(7) 0.77162(2) 0.0343(2) Uani 1 1 d U
P1 P 0.37702(12) 0.25520(17) 0.61123(6) 0.0115(5) Uani 1 1 d .
P2 P 0.60542(12) 0.21418(16) 0.60897(5) 0.0107(5) Uani 1 1 d .
P3 P 0.38381(13) 0.48044(17) 0.67749(6) 0.0150(5) Uani 1 1 d .
P4 P 0.65835(12) 0.10975(16) 0.70478(6) 0.0114(5) Uani 1 1 d .
P5 P 0.36091(13) 0.15307(17) 0.70700(6) 0.0133(5) Uani 1 1 d .
P6 P 0.67994(12) 0.43098(17) 0.67305(6) 0.0122(5) Uani 1 1 d .
O1 O 0.4565(4) 0.0646(5) 0.54579(16) 0.0196(11) Uani 1 1 d U
O2 O 0.4758(3) 0.0051(5) 0.64276(16) 0.0167(12) Uani 1 1 d U
O3 O 0.5371(4) 0.3290(5) 0.73821(17) 0.0200(11) Uani 1 1 d U
O4 O 0.2009(3) 0.3174(5) 0.65828(16) 0.0185(11) Uani 1 1 d U
O5 O 0.4185(3) 0.3463(5) 0.62075(16) 0.0155(10) Uani 1 1 d U
O6 O 0.8146(3) 0.2158(5) 0.65027(15) 0.0149(10) Uani 1 1 d U
O7 O 0.5127(4) 0.4792(5) 0.59794(16) 0.0174(12) Uani 1 1 d U
O8 O 0.5755(3) 0.1486(5) 0.63459(16) 0.0152(10) Uani 1 1 d U
O9 O 0.3955(3) 0.4184(5) 0.55684(16) 0.0178(11) Uani 1 1 d U
O10 O 0.5618(3) -0.0051(5) 0.59235(16) 0.0164(11) Uani 1 1 d U
O11 O 0.4058(3) 0.1783(5) 0.63567(16) 0.0167(10) Uani 1 1 d U
O12 O 0.6867(3) 0.0096(5) 0.63515(16) 0.0166(11) Uani 1 1 d U
O13 O 0.7392(4) 0.2930(5) 0.72724(16) 0.0188(11) Uani 1 1 d U
O14 O 0.6904(3) 0.2004(5) 0.60900(15) 0.0154(9) Uani 1 1 d U
O15 O 0.2962(4) 0.2082(5) 0.68682(16) 0.0180(11) Uani 1 1 d U
O16 O 0.7151(3) 0.3982(5) 0.59646(16) 0.0158(11) Uani 1 1 d U
O17 O 0.2730(3) 0.0824(5) 0.63767(16) 0.0171(11) Uani 1 1 d U
O18 O 0.7953(3) 0.0798(5) 0.59972(16) 0.0176(12) Uani 1 1 d U
O19 O 0.6079(4) 0.0328(5) 0.68717(16) 0.0162(11) Uani 1 1 d U
O20 O 0.6413(4) 0.4820(5) 0.64253(16) 0.0179(12) Uani 1 1 d U
O21 O 0.6223(4) 0.3832(5) 0.69243(16) 0.0172(11) Uani 1 1 d U
O22 O 0.7157(3) 0.1456(5) 0.68070(16) 0.0160(10) Uani 1 1 d U
O23 O 0.4404(4) 0.4149(5) 0.69561(17) 0.0183(11) Uani 1 1 d U
O24 O 0.6642(4) 0.4277(5) 0.75968(17) 0.0215(13) Uani 1 1 d U
O25 O 0.4153(4) 0.5212(5) 0.64634(17) 0.0194(12) Uani 1 1 d U
O26 O 0.3370(4) 0.1175(5) 0.73963(16) 0.0203(13) Uani 1 1 d U
O27 O 0.1806(4) 0.5092(5) 0.63575(19) 0.0264(16) Uani 1 1 d U
O28 O 0.3012(4) 0.4699(5) 0.60297(17) 0.0193(11) Uani 1 1 d U
O29 O 0.3125(4) 0.4199(5) 0.66707(16) 0.0187(11) Uani 1 1 d U
O30 O 0.7265(4) 0.5007(5) 0.69429(18) 0.0238(12) Uani 1 1 d U
O31 O 0.3983(4) 0.5981(5) 0.58353(19) 0.0278(16) Uani 1 1 d U
O32 O 0.5612(4) -0.0575(5) 0.52734(18) 0.0224(16) Uani 1 1 d U
O33 O 0.6715(4) 0.0596(5) 0.55549(16) 0.0183(11) Uani 1 1 d U
O34 O 0.1614(3) 0.1898(5) 0.60646(17) 0.0186(12) Uani 1 1 d U
O35 O 0.1747(4) 0.3658(5) 0.59023(17) 0.0197(12) Uani 1 1 d U
O36 O 0.3879(4) 0.2254(5) 0.57539(16) 0.0176(10) Uani 1 1 d U
O37 O 0.6853(4) 0.2396(5) 0.53866(16) 0.0196(11) Uani 1 1 d U
O38 O 0.3176(4) -0.0047(6) 0.52593(18) 0.0262(17) Uani 1 1 d U
O39 O 0.4264(3) 0.2198(5) 0.71257(16) 0.0177(11) Uani 1 1 d U
O40 O 0.3819(4) 0.0674(5) 0.68693(16) 0.0182(12) Uani 1 1 d U
O41 O 0.8084(3) 0.2556(5) 0.58224(16) 0.0164(12) Uani 1 1 d U
O42 O 0.4746(4) 0.2922(5) 0.52395(16) 0.0197(12) Uani 1 1 d U
O43 O 0.8672(4) 0.3471(5) 0.70007(18) 0.0226(15) Uani 1 1 d U
O44 O 0.3640(4) 0.5630(5) 0.69888(19) 0.0271(15) Uani 1 1 d U
O45 O 0.5651(4) 0.1417(5) 0.51357(16) 0.0209(12) Uani 1 1 d U
O46 O 0.6984(4) 0.0702(5) 0.73599(17) 0.0205(12) Uani 1 1 d U
O47 O 0.6106(3) 0.1954(5) 0.71150(16) 0.0164(11) Uani 1 1 d U
O48 O 0.4359(4) 0.2767(6) 0.78028(19) 0.0314(17) Uani 1 1 d U
O49 O 0.3445(4) -0.0833(5) 0.64374(18) 0.0218(15) Uani 1 1 d U
O50 O 0.6376(4) 0.5556(5) 0.57903(18) 0.0247(16) Uani 1 1 d U
O51 O 0.8512(4) 0.1668(5) 0.71850(16) 0.0190(13) Uani 1 1 d U
O52 O 0.5887(3) 0.3165(5) 0.61817(15) 0.0146(10) Uani 1 1 d U
O53 O 0.2676(4) 0.3169(5) 0.54301(17) 0.0197(12) Uani 1 1 d U
O54 O 0.2922(3) 0.2705(5) 0.61306(16) 0.0170(10) Uani 1 1 d U
O55 O 0.7317(3) 0.3506(5) 0.66106(16) 0.0162(11) Uani 1 1 d U
O56 O 0.8563(4) 0.3961(5) 0.62571(18) 0.0242(15) Uani 1 1 d U
O57 O 0.3658(3) 0.0331(5) 0.59225(16) 0.0175(11) Uani 1 1 d U
O58 O 0.5950(4) 0.3229(6) 0.48938(17) 0.0268(17) Uani 1 1 d U
O59 O 0.1284(4) 0.2398(5) 0.53822(17) 0.0229(16) Uani 1 1 d U
O60 O 0.5910(3) 0.3814(5) 0.55478(16) 0.0176(11) Uani 1 1 d U
O61 O 0.2530(4) 0.1367(5) 0.56004(16) 0.0195(11) Uani 1 1 d U
O62 O 0.8024(4) 0.1162(5) 0.53213(17) 0.0237(16) Uani 1 1 d U
O63 O 0.6539(4) 0.2474(5) 0.77777(18) 0.0259(16) Uani 1 1 d U
O64 O 0.5702(3) 0.1897(5) 0.57383(16) 0.0164(10) Uani 1 1 d U
O65 O 0.5843(4) -0.1240(5) 0.64687(18) 0.0222(16) Uani 1 1 d U
O66 O 0.4453(4) 0.4576(6) 0.7634(2) 0.0323(17) Uani 1 1 d U
O67 O 0.3486(4) 0.1850(5) 0.51616(16) 0.0200(12) Uani 1 1 d U
O68 O 0.3303(4) 0.3542(5) 0.73320(17) 0.0223(11) Uani 1 1 d U
O69 O 0.2040(4) 0.4536(6) 0.71085(19) 0.0286(13) Uani 1 1 d U
O70 O 0.1519(4) 0.1299(5) 0.66940(18) 0.0222(15) Uani 1 1 d U
O71 O 0.3485(4) 0.3710(6) 0.49191(17) 0.0263(17) Uani 1 1 d U
O72 O 0.8297(4) 0.0184(5) 0.66294(17) 0.0203(15) Uani 1 1 d U
O73 O 0.1920(4) 0.2713(5) 0.72600(18) 0.0242(15) Uani 1 1 d U
N3 N 0.4602(6) -0.1015(8) 0.8094(3) 0.0418(18) Uani 1 1 d U
O75 O 0.6780(6) 0.7076(7) 0.7064(2) 0.053(2) Uani 1 1 d U
H75A H 0.6362 0.7241 0.6970 0.063 Uiso 1 1 d R
H75B H 0.7158 0.7408 0.7039 0.063 Uiso 1 1 d R
O76 O 0.5152(5) 0.0765(7) 0.7581(3) 0.0505(19) Uani 1 1 d U
H76A H 0.5556 0.0536 0.7668 0.061 Uiso 1 1 d R
H76B H 0.5154 0.1221 0.7444 0.061 Uiso 1 1 d R
N5 N 0.4305(7) -0.1200(9) 0.7413(3) 0.0489(19) Uani 1 1 d U
N2 N 0.4885(6) -0.2514(9) 0.8174(3) 0.0477(18) Uani 1 1 d U
N0AA N 0.4737(6) -0.1168(9) 0.8430(3) 0.047(2) Uani 1 1 d U
C6AA C 0.4703(8) -0.1854(11) 0.7945(3) 0.045(2) Uani 1 1 d U
C0BA C 0.4589(8) -0.1940(10) 0.7594(3) 0.044(2) Uani 1 1 d U
O77 O 0.3998(6) 0.1151(8) 0.8125(3) 0.0556(15) Uani 1 1 d U
H77A H 0.4156 0.0992 0.8321 0.067 Uiso 1 1 d R
H77B H 0.3818 0.1700 0.8087 0.067 Uiso 1 1 d R
N3AA N 0.0404(6) 0.7570(9) 0.5189(3) 0.043(2) Uani 1 1 d U
N12 N -0.1710(6) 0.6637(9) 0.5373(3) 0.0447(19) Uani 1 1 d U
C3BA C -0.2212(6) 0.6216(8) 0.5544(3) 0.027(2) Uani 1 1 d U
H3BA H -0.2709 0.6153 0.5470 0.033 Uiso 1 1 calc R
C7AA C -0.0398(6) 0.6904(9) 0.5493(3) 0.0311(18) Uani 1 1 d U
N1AA N -0.0321(6) 0.7337(9) 0.5201(3) 0.0416(18) Uani 1 1 d U
C8AA C -0.1112(6) 0.6538(9) 0.5576(3) 0.031(2) Uani 1 1 d U
N4 N 0.4719(7) -0.2687(9) 0.7419(3) 0.053(2) Uani 1 1 d U
H4 H 0.4873 -0.3236 0.7485 0.063 Uiso 1 1 calc R
C9AA C 0.4894(8) -0.2065(12) 0.8471(4) 0.0537(19) Uani 1 1 d U
N8 N 0.0245(6) 0.6833(9) 0.5673(3) 0.0418(17) Uani 1 1 d U
N11 N -0.1186(6) 0.6084(9) 0.5864(3) 0.0447(19) Uani 1 1 d U
C2AA C 0.1501(6) 0.7362(9) 0.5577(3) 0.0338(17) Uani 1 1 d U
C3AA C 0.1944(6) 0.7819(10) 0.5364(3) 0.0380(19) Uani 1 1 d U
H3AA H 0.1747 0.8046 0.5158 0.046 Uiso 1 1 calc R
C4AA C 0.0709(6) 0.7263(9) 0.5474(3) 0.0330(17) Uani 1 1 d U
C0AA C 0.2965(6) 0.7637(9) 0.5759(3) 0.037(2) Uani 1 1 d U
H0AA H 0.3461 0.7741 0.5825 0.044 Uiso 1 1 calc R
N14 N 0.1827(7) 0.7049(10) 0.5878(3) 0.055(2) Uani 1 1 d U
H14 H 0.1570 0.6757 0.6013 0.066 Uiso 1 1 calc R
C11 C 0.2566(7) 0.7204(10) 0.5965(4) 0.042(2) Uani 1 1 d U
H11 H 0.2784 0.6999 0.6170 0.051 Uiso 1 1 calc R
N13 N -0.1901(6) 0.5901(9) 0.5834(3) 0.052(2) Uani 1 1 d U
H13 H -0.2131 0.5619 0.5981 0.063 Uiso 1 1 calc R
N20W N 0.2693(8) 0.7924(10) 0.5469(4) 0.065(3) Uani 1 1 d U
H20W H 0.2977 0.8184 0.5339 0.078 Uiso 1 1 calc R
C6BA C 0.5071(7) -0.2538(9) 0.8799(3) 0.0626(14) Uani 1 1 d DU
N6 N 0.4549(8) -0.2369(10) 0.7106(3) 0.066(3) Uani 1 1 d U
H6 H 0.4615 -0.2682 0.6929 0.079 Uiso 1 1 calc R
O78 O 0.5612(4) 0.5675(6) 0.7227(2) 0.0355(17) Uani 1 1 d U
H78A H 0.5368 0.5192 0.7276 0.043 Uiso 1 1 d R
H78B H 0.5395 0.6133 0.7122 0.043 Uiso 1 1 d R
N7 N 0.5111(7) -0.2034(11) 0.9075(3) 0.070(2) Uani 1 1 d DU
H7 H 0.5023 -0.1448 0.9030 0.084 Uiso 1 1 calc R
C3CA C 0.4275(9) -0.1530(12) 0.7110(4) 0.057(3) Uani 1 1 d U
H3CA H 0.4081 -0.1201 0.6922 0.068 Uiso 1 1 calc R
C16 C 0.5236(7) -0.3464(10) 0.8863(3) 0.070(2) Uani 1 1 d DU
H16 H 0.5244 -0.3925 0.8700 0.085 Uiso 1 1 calc R
N18W N 0.5397(7) -0.3652(11) 0.9217(3) 0.0806(15) Uani 1 1 d DU
H18W H 0.5499 -0.4223 0.9279 0.097 Uiso 1 1 calc R
C2CA C 0.5395(10) -0.3026(9) 0.9435(4) 0.0751(15) Uani 1 1 d DU
H2CA H 0.5521 -0.3230 0.9652 0.090 Uiso 1 1 calc R
C8BA C 0.5247(10) -0.2160(11) 0.9403(4) 0.073(2) Uani 1 1 d DU
H8BA H 0.5235 -0.1708 0.9569 0.088 Uiso 1 1 calc R
O2W O 0.3116(5) 0.5635(7) 0.7605(2) 0.0478(18) Uani 1 1 d U
H2WA H 0.3157 0.6139 0.7720 0.057 Uiso 1 1 d R
H2WB H 0.2722 0.5312 0.7596 0.057 Uiso 1 1 d R
O4W O 0.5228(6) 0.5621(8) 0.8107(3) 0.067(3) Uani 1 1 d U
H4WA H 0.4766 0.5707 0.8083 0.080 Uiso 1 1 d R
H4WB H 0.5473 0.5736 0.8293 0.080 Uiso 1 1 d R
O6W O 0.6226(8) 0.8700(8) 0.7272(3) 0.073(3) Uani 1 1 d U
H6WA H 0.5769 0.8793 0.7282 0.087 Uiso 1 1 d R
H6WB H 0.6539 0.9094 0.7359 0.087 Uiso 1 1 d R
O8W O 0.8687(6) 0.5596(8) 0.6889(3) 0.067(2) Uani 1 1 d U
H8WA H 0.8384 0.5964 0.6971 0.080 Uiso 1 1 d R
H8WB H 0.9147 0.5668 0.6940 0.080 Uiso 1 1 d R
O7W O 0.4404(9) 0.8174(12) 0.5902(4) 0.1054(18) Uani 1 1 d U
H7WA H 0.4032 0.8177 0.6013 0.126 Uiso 1 1 d R
H7WB H 0.4466 0.8621 0.5767 0.126 Uiso 1 1 d R
O1W O 0.9779(8) 0.5673(10) 0.6423(4) 0.088(3) Uani 1 1 d U
H1WA H 0.9986 0.5734 0.6619 0.105 Uiso 1 1 d R
H1WB H 0.9903 0.6031 0.6269 0.105 Uiso 1 1 d R
O5W O 0.2489(7) 0.6858(9) 0.6818(3) 0.070(2) Uani 1 1 d U
H5WA H 0.2348 0.6793 0.7011 0.084 Uiso 1 1 d R
H5WB H 0.2236 0.7190 0.6673 0.084 Uiso 1 1 d R
C14W C 0.7894(9) 0.8560(10) 0.5790(5) 0.1497(13) Uani 1 1 d GU
H14W H 0.8236 0.8860 0.5671 0.180 Uiso 1 1 calc R
C8 C 0.8100(9) 0.8249(12) 0.6112(5) 0.1509(11) Uani 1 1 d GU
N16W N 0.7589(12) 0.7801(12) 0.6291(5) 0.1518(13) Uani 1 1 d GU
H16W H 0.7717 0.7608 0.6490 0.182 Uiso 1 1 calc R
C18 C 0.6873(11) 0.7664(12) 0.6148(6) 0.1510(13) Uani 1 1 d GU
H18 H 0.6531 0.7364 0.6268 0.181 Uiso 1 1 calc R
C24 C 0.6667(8) 0.7976(13) 0.5827(6) 0.1499(14) Uani 1 1 d GU
H24 H 0.6188 0.7884 0.5731 0.180 Uiso 1 1 calc R
N19W N 0.7178(9) 0.8424(11) 0.5648(5) 0.1500(15) Uani 1 1 d GU
H19W H 0.7050 0.8616 0.5449 0.180 Uiso 1 1 calc R
O3W O 0.5396(9) 0.7275(12) 0.5576(4) 0.102(3) Uani 1 1 d U
H3WA H 0.5046 0.7444 0.5686 0.123 Uiso 1 1 d R
H3WB H 0.5468 0.7565 0.5398 0.123 Uiso 1 1 d R
C2BA C 0.9981(6) 0.8578(7) 0.6301(3) 0.1526(12) Uani 1 1 d GDU
N17W N 0.9743(8) 0.8085(10) 0.6577(4) 0.1537(14) Uani 1 1 d GU
N5AA N 0.8976(8) 0.7915(10) 0.6511(5) 0.1538(14) Uani 1 1 d GU
C5AA C 0.8740(6) 0.8303(11) 0.6194(5) 0.1522(11) Uani 1 1 d GU
N12W N 0.9361(7) 0.8713(10) 0.6065(4) 0.1523(12) Uani 1 1 d GU
C9BA C 1.1880(7) 0.9221(12) 0.6270(5) 0.152(3) Uani 1 1 d GU
H9BA H 1.2358 0.9222 0.6375 0.183 Uiso 1 1 calc R
N9 N 1.1247(6) 0.8870(10) 0.6406(4) 0.1573(19) Uani 1 1 d GDU
C38 C 1.0632(7) 0.9003(7) 0.6167(3) 0.152(2) Uani 1 1 d GDU
N2AA N 1.0885(9) 0.9437(11) 0.5883(4) 0.1587(16) Uani 1 1 d GU
N4AA N 1.1657(9) 0.9572(12) 0.5947(5) 0.1629(17) Uani 1 1 d GU
H4AA H 1.1939 0.9822 0.5813 0.195 Uiso 1 1 calc R
O9W O 0.8676(17) 0.464(2) 0.4991(8) 0.096(2) Uani 0.50 1 d PU
H9WA H 0.8412 0.5063 0.4887 0.115 Uiso 0.50 1 d PR
H9WB H 0.9060 0.4439 0.4913 0.115 Uiso 0.50 1 d PR
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'
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'
Cd Cd -0.8075 1.2024 '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
O56 Mo1 O16 103.0(3) . .
O56 Mo1 O41 103.3(3) . .
O16 Mo1 O41 99.3(3) . .
O56 Mo1 O6 99.4(3) . .
O16 Mo1 O6 151.1(3) . .
O41 Mo1 O6 93.0(3) . .
O56 Mo1 O55 97.2(3) . .
O16 Mo1 O55 85.9(3) . .
O41 Mo1 O55 157.0(3) . .
O6 Mo1 O55 73.3(2) . .
O56 Mo1 O14 172.2(3) . .
O16 Mo1 O14 84.8(3) . .
O41 Mo1 O14 75.2(3) . .
O6 Mo1 O14 73.1(2) . .
O55 Mo1 O14 83.1(2) . .
O63 Mo2 O24 102.3(3) . .
O63 Mo2 O3 100.9(3) . .
O24 Mo2 O3 99.4(3) . .
O63 Mo2 O13 97.0(3) . .
O24 Mo2 O13 95.6(3) . .
O3 Mo2 O13 153.5(3) . .
O63 Mo2 O47 91.6(3) . .
O24 Mo2 O47 166.0(3) . .
O3 Mo2 O47 78.6(3) . .
O13 Mo2 O47 81.6(3) . .
O63 Mo2 O21 168.5(3) . .
O24 Mo2 O21 89.1(3) . .
O3 Mo2 O21 78.3(3) . .
O13 Mo2 O21 80.3(3) . .
O47 Mo2 O21 76.9(2) . .
O63 Mo2 Sr1 126.8(3) . .
O24 Mo2 Sr1 123.5(2) . .
O3 Mo2 Sr1 50.5(2) . .
O13 Mo2 Sr1 103.07(19) . .
O47 Mo2 Sr1 45.04(17) . .
O21 Mo2 Sr1 44.26(17) . .
O70 Mo3 O17 104.6(3) . .
O70 Mo3 O34 102.2(3) . .
O17 Mo3 O34 100.1(3) . .
O70 Mo3 O4 99.0(3) . .
O17 Mo3 O4 149.3(3) . .
O34 Mo3 O4 93.7(3) . .
O70 Mo3 O15 96.3(3) . .
O17 Mo3 O15 84.5(3) . .
O34 Mo3 O15 159.1(3) . .
O4 Mo3 O15 73.5(3) . .
O70 Mo3 O54 171.2(3) . .
O17 Mo3 O54 84.2(3) . .
O34 Mo3 O54 75.4(3) . .
O4 Mo3 O54 72.8(2) . .
O15 Mo3 O54 84.8(2) . .
O43 Mo4 O51 102.8(3) . .
O43 Mo4 O13 104.5(3) . .
O51 Mo4 O13 102.0(3) . .
O43 Mo4 O6 98.0(3) . .
O51 Mo4 O6 98.3(3) . .
O13 Mo4 O6 145.2(3) . .
O43 Mo4 O55 87.8(3) . .
O51 Mo4 O55 165.6(3) . .
O13 Mo4 O55 84.5(3) . .
O6 Mo4 O55 70.2(2) . .
O43 Mo4 O22 165.8(3) . .
O51 Mo4 O22 85.8(3) . .
O13 Mo4 O22 84.3(3) . .
O6 Mo4 O22 69.3(2) . .
O55 Mo4 O22 82.0(2) . .
O58 Mo5 O42 100.9(3) . .
O58 Mo5 O60 101.6(3) . .
O42 Mo5 O60 90.4(3) . .
O58 Mo5 O45 100.0(3) . .
O42 Mo5 O45 91.4(3) . .
O60 Mo5 O45 157.6(3) . .
O58 Mo5 O37 92.5(3) . .
O42 Mo5 O37 166.4(3) . .
O60 Mo5 O37 88.8(3) . .
O45 Mo5 O37 84.3(3) . .
O58 Mo5 O64 168.2(3) . .
O42 Mo5 O64 88.3(3) . .
O60 Mo5 O64 85.5(3) . .
O45 Mo5 O64 72.2(3) . .
O37 Mo5 O64 78.2(2) . .
O49 Mo6 O2 100.1(3) . .
O49 Mo6 O57 99.3(3) . .
O2 Mo6 O57 96.2(3) . .
O49 Mo6 O40 96.5(3) . .
O2 Mo6 O40 90.3(3) . .
O57 Mo6 O40 161.6(3) . .
O49 Mo6 O17 91.1(3) . .
O2 Mo6 O17 167.2(3) . .
O57 Mo6 O17 88.1(3) . .
O40 Mo6 O17 82.2(3) . .
O49 Mo6 O11 172.0(3) . .
O2 Mo6 O11 86.1(3) . .
O57 Mo6 O11 85.1(3) . .
O40 Mo6 O11 78.2(3) . .
O17 Mo6 O11 82.2(3) . .
O65 Mo7 O10 101.9(3) . .
O65 Mo7 O2 96.5(3) . .
O10 Mo7 O2 90.7(3) . .
O65 Mo7 O12 95.3(3) . .
O10 Mo7 O12 89.2(3) . .
O2 Mo7 O12 167.9(3) . .
O65 Mo7 O19 94.9(3) . .
O10 Mo7 O19 162.0(3) . .
O2 Mo7 O19 93.4(3) . .
O12 Mo7 O19 83.1(3) . .
O65 Mo7 O8 173.6(3) . .
O10 Mo7 O8 84.4(3) . .
O2 Mo7 O8 84.0(3) . .
O12 Mo7 O8 84.0(3) . .
O19 Mo7 O8 78.7(2) . .
O27 Mo8 O28 104.3(3) . .
O27 Mo8 O35 102.1(3) . .
O28 Mo8 O35 99.3(3) . .
O27 Mo8 O4 99.1(3) . .
O28 Mo8 O4 150.4(3) . .
O35 Mo8 O4 93.2(3) . .
O27 Mo8 O29 98.0(3) . .
O28 Mo8 O29 85.9(3) . .
O35 Mo8 O29 157.3(3) . .
O4 Mo8 O29 73.0(3) . .
O27 Mo8 O54 171.3(3) . .
O28 Mo8 O54 84.3(3) . .
O35 Mo8 O54 75.0(3) . .
O4 Mo8 O54 73.0(2) . .
O29 Mo8 O54 83.6(2) . .
O32 Mo9 O10 100.1(3) . .
O32 Mo9 O1 99.6(3) . .
O10 Mo9 O1 92.7(3) . .
O32 Mo9 O45 102.2(3) . .
O10 Mo9 O45 157.3(3) . .
O1 Mo9 O45 88.0(3) . .
O32 Mo9 O33 95.2(3) . .
O10 Mo9 O33 89.6(3) . .
O1 Mo9 O33 164.4(3) . .
O45 Mo9 O33 83.9(3) . .
O32 Mo9 O64 171.7(3) . .
O10 Mo9 O64 85.9(3) . .
O1 Mo9 O64 85.9(3) . .
O45 Mo9 O64 71.6(3) . .
O33 Mo9 O64 78.8(2) . .
O71 Mo10 O9 101.1(3) . .
O71 Mo10 O42 101.0(3) . .
O9 Mo10 O42 92.7(3) . .
O71 Mo10 O67 100.8(3) . .
O9 Mo10 O67 156.4(3) . .
O42 Mo10 O67 91.7(3) . .
O71 Mo10 O53 93.2(3) . .
O9 Mo10 O53 87.2(3) . .
O42 Mo10 O53 165.5(3) . .
O67 Mo10 O53 82.8(3) . .
O71 Mo10 O36 169.0(3) . .
O9 Mo10 O36 85.2(3) . .
O42 Mo10 O36 87.6(3) . .
O67 Mo10 O36 71.9(3) . .
O53 Mo10 O36 78.0(2) . .
O72 Mo11 O12 104.2(3) . .
O72 Mo11 O18 102.1(3) . .
O12 Mo11 O18 99.3(3) . .
O72 Mo11 O6 98.4(3) . .
O12 Mo11 O6 151.8(3) . .
O18 Mo11 O6 92.3(3) . .
O72 Mo11 O22 99.3(3) . .
O12 Mo11 O22 86.4(3) . .
O18 Mo11 O22 155.7(3) . .
O6 Mo11 O22 73.3(2) . .
O72 Mo11 O14 170.4(3) . .
O12 Mo11 O14 85.3(3) . .
O18 Mo11 O14 74.7(3) . .
O6 Mo11 O14 72.9(2) . .
O22 Mo11 O14 82.3(2) . .
O38 Mo12 O1 102.1(3) . .
O38 Mo12 O67 101.2(3) . .
O1 Mo12 O67 95.5(3) . .
O38 Mo12 O57 100.8(3) . .
O1 Mo12 O57 89.6(3) . .
O67 Mo12 O57 155.8(3) . .
O38 Mo12 O61 92.0(3) . .
O1 Mo12 O61 165.6(3) . .
O67 Mo12 O61 84.1(3) . .
O57 Mo12 O61 85.2(3) . .
O38 Mo12 O36 168.3(3) . .
O1 Mo12 O36 88.4(3) . .
O67 Mo12 O36 72.4(3) . .
O57 Mo12 O36 84.2(3) . .
O61 Mo12 O36 77.8(2) . .
O62 Mo13 O33 105.1(3) . .
O62 Mo13 O37 104.8(3) . .
O33 Mo13 O37 94.0(3) . .
O62 Mo13 O18 96.7(3) . .
O33 Mo13 O18 91.6(3) . .
O37 Mo13 O18 155.5(3) . .
O62 Mo13 O41 95.7(3) . .
O33 Mo13 O41 157.8(3) . .
O37 Mo13 O41 87.9(3) . .
O18 Mo13 O41 78.2(3) . .
O62 Mo13 O14 163.6(3) . .
O33 Mo13 O14 87.1(3) . .
O37 Mo13 O14 84.8(3) . .
O18 Mo13 O14 71.6(2) . .
O41 Mo13 O14 71.0(2) . .
O73 Mo14 O69 102.5(4) . .
O73 Mo14 O68 104.1(3) . .
O69 Mo14 O68 102.8(3) . .
O73 Mo14 O4 98.4(3) . .
O69 Mo14 O4 98.6(3) . .
O68 Mo14 O4 144.6(3) . .
O73 Mo14 O15 85.0(3) . .
O69 Mo14 O15 167.5(3) . .
O68 Mo14 O15 84.8(3) . .
O4 Mo14 O15 70.2(2) . .
O73 Mo14 O29 165.5(3) . .
O69 Mo14 O29 86.8(3) . .
O68 Mo14 O29 84.2(3) . .
O4 Mo14 O29 69.0(2) . .
O15 Mo14 O29 84.1(2) . .
O46 Cd1 O30 90.9(3) 2_656 .
O46 Cd1 O75 108.4(3) 2_656 .
O30 Cd1 O75 87.2(3) . .
O46 Cd1 O24 90.3(3) 2_656 .
O30 Cd1 O24 88.0(3) . .
O75 Cd1 O24 160.8(3) . .
O46 Cd1 O51 90.6(2) 2_656 2_656
O30 Cd1 O51 174.3(3) . 2_656
O75 Cd1 O51 87.1(3) . 2_656
O24 Cd1 O51 97.5(2) . 2_656
O46 Cd1 O78 166.8(3) 2_656 .
O30 Cd1 O78 98.2(3) . .
O75 Cd1 O78 81.8(4) . .
O24 Cd1 O78 80.5(3) . .
O51 Cd1 O78 81.3(3) 2_656 .
O48 Mo15 O66 102.8(4) . .
O48 Mo15 O3 99.7(3) . .
O66 Mo15 O3 99.5(3) . .
O48 Mo15 O68 97.9(3) . .
O66 Mo15 O68 95.3(3) . .
O3 Mo15 O68 153.8(3) . .
O48 Mo15 O39 90.7(3) . .
O66 Mo15 O39 166.4(3) . .
O3 Mo15 O39 79.6(3) . .
O68 Mo15 O39 81.0(3) . .
O48 Mo15 O23 168.8(3) . .
O66 Mo15 O23 88.4(3) . .
O3 Mo15 O23 78.1(3) . .
O68 Mo15 O23 80.9(3) . .
O39 Mo15 O23 78.2(2) . .
O48 Mo15 Sr1 125.1(3) . .
O66 Mo15 Sr1 124.5(3) . .
O3 Mo15 Sr1 50.6(2) . .
O68 Mo15 Sr1 103.3(2) . .
O39 Mo15 Sr1 45.17(17) . .
O23 Mo15 Sr1 45.47(17) . .
O59 Mo16 O53 104.4(3) . .
O59 Mo16 O61 105.0(3) . .
O53 Mo16 O61 95.8(3) . .
O59 Mo16 O35 95.9(3) . .
O53 Mo16 O35 90.9(3) . .
O61 Mo16 O35 155.6(3) . .
O59 Mo16 O34 96.5(3) . .
O53 Mo16 O34 156.5(3) . .
O61 Mo16 O34 88.9(3) . .
O35 Mo16 O34 76.2(3) . .
O59 Mo16 O54 163.6(3) . .
O53 Mo16 O54 86.2(3) . .
O61 Mo16 O54 86.0(3) . .
O35 Mo16 O54 71.1(2) . .
O34 Mo16 O54 71.1(2) . .
O50 Mo17 O7 99.3(3) . .
O50 Mo17 O60 101.4(3) . .
O7 Mo17 O60 94.4(3) . .
O50 Mo17 O20 95.9(3) . .
O7 Mo17 O20 92.4(3) . .
O60 Mo17 O20 160.2(3) . .
O50 Mo17 O16 92.3(3) . .
O7 Mo17 O16 167.7(3) . .
O60 Mo17 O16 87.1(3) . .
O20 Mo17 O16 82.5(3) . .
O50 Mo17 O52 172.7(3) . .
O7 Mo17 O52 85.4(3) . .
O60 Mo17 O52 83.6(3) . .
O20 Mo17 O52 78.3(3) . .
O16 Mo17 O52 82.6(2) . .
O21 Sr1 O39 117.0(2) . .
O21 Sr1 O47 65.0(2) . .
O39 Sr1 O47 81.2(2) . .
O21 Sr1 O23 81.2(2) . .
O39 Sr1 O23 66.6(2) . .
O47 Sr1 O23 114.8(2) . .
O21 Sr1 O8 103.2(2) . .
O39 Sr1 O8 117.1(2) . .
O47 Sr1 O8 74.3(2) . .
O23 Sr1 O8 170.9(2) . .
O21 Sr1 O52 73.8(2) . .
O39 Sr1 O52 169.0(2) . .
O47 Sr1 O52 102.8(2) . .
O23 Sr1 O52 119.4(2) . .
O8 Sr1 O52 55.4(2) . .
O21 Sr1 O5 118.8(2) . .
O39 Sr1 O5 102.5(2) . .
O47 Sr1 O5 171.5(2) . .
O23 Sr1 O5 73.6(2) . .
O8 Sr1 O5 97.2(2) . .
O52 Sr1 O5 72.17(19) . .
O21 Sr1 O11 169.8(2) . .
O39 Sr1 O11 73.1(2) . .
O47 Sr1 O11 120.4(2) . .
O23 Sr1 O11 102.7(2) . .
O8 Sr1 O11 71.7(2) . .
O52 Sr1 O11 96.2(2) . .
O5 Sr1 O11 54.7(2) . .
O21 Sr1 O3 58.4(2) . .
O39 Sr1 O3 58.6(2) . .
O47 Sr1 O3 57.1(2) . .
O23 Sr1 O3 57.7(2) . .
O8 Sr1 O3 131.5(2) . .
O52 Sr1 O3 132.2(2) . .
O5 Sr1 O3 131.3(2) . .
O11 Sr1 O3 131.6(2) . .
O21 Sr1 P2 89.29(15) . .
O39 Sr1 P2 144.01(16) . .
O47 Sr1 P2 89.35(15) . .
O23 Sr1 P2 146.39(16) . .
O8 Sr1 P2 27.73(15) . .
O52 Sr1 P2 27.76(15) . .
O5 Sr1 P2 83.22(14) . .
O11 Sr1 P2 82.34(15) . .
O3 Sr1 P2 139.95(14) . .
O21 Sr1 P1 145.17(16) . .
O39 Sr1 P1 88.77(15) . .
O47 Sr1 P1 147.03(16) . .
O23 Sr1 P1 89.12(15) . .
O8 Sr1 P1 82.74(14) . .
O52 Sr1 P1 82.35(14) . .
O5 Sr1 P1 27.33(15) . .
O11 Sr1 P1 27.43(15) . .
O3 Sr1 P1 139.54(14) . .
P2 Sr1 P1 80.50(6) . .
O21 Sr1 Mo15 83.75(15) . .
O39 Sr1 Mo15 38.12(15) . .
O47 Sr1 Mo15 82.01(15) . .
O23 Sr1 Mo15 38.39(15) . .
O8 Sr1 Mo15 149.18(14) . .
O52 Sr1 Mo15 151.92(15) . .
O5 Sr1 Mo15 105.64(14) . .
O11 Sr1 Mo15 105.18(14) . .
O3 Sr1 Mo15 30.78(14) . .
P2 Sr1 Mo15 170.62(5) . .
P1 Sr1 Mo15 108.77(5) . .
O31 Mo18 O7 99.0(3) . .
O31 Mo18 O9 101.5(3) . .
O7 Mo18 O9 92.4(3) . .
O31 Mo18 O28 93.1(3) . .
O7 Mo18 O28 167.2(3) . .
O9 Mo18 O28 89.3(3) . .
O31 Mo18 O25 95.0(3) . .
O7 Mo18 O25 92.6(3) . .
O9 Mo18 O25 161.9(3) . .
O28 Mo18 O25 82.1(3) . .
O31 Mo18 O5 172.2(3) . .
O7 Mo18 O5 85.0(3) . .
O9 Mo18 O5 84.9(3) . .
O28 Mo18 O5 82.5(3) . .
O25 Mo18 O5 78.1(3) . .
O77 Cd2 O26 87.4(3) . .
O77 Cd2 O76 92.5(4) . .
O26 Cd2 O76 93.9(3) . .
O77 Cd2 N5 161.9(4) . .
O26 Cd2 N5 110.6(3) . .
O76 Cd2 N5 87.7(4) . .
O77 Cd2 O69 84.6(3) . 2_546
O26 Cd2 O69 88.5(3) . 2_546
O76 Cd2 O69 176.2(3) . 2_546
N5 Cd2 O69 94.3(4) . 2_546
O77 Cd2 N3 90.6(4) . .
O26 Cd2 N3 170.8(3) . .
O76 Cd2 N3 95.2(4) . .
N5 Cd2 N3 71.4(4) . .
O69 Cd2 N3 82.4(3) 2_546 .
O5 P1 O11 107.9(4) . .
O5 P1 O36 111.1(4) . .
O11 P1 O36 110.3(4) . .
O5 P1 O54 109.8(4) . .
O11 P1 O54 110.1(4) . .
O36 P1 O54 107.6(4) . .
O5 P1 Sr1 53.7(2) . .
O11 P1 Sr1 54.4(3) . .
O36 P1 Sr1 123.3(3) . .
O54 P1 Sr1 129.1(3) . .
O52 P2 O8 108.3(4) . .
O52 P2 O64 111.2(4) . .
O8 P2 O64 110.2(4) . .
O52 P2 O14 109.8(4) . .
O8 P2 O14 110.2(4) . .
O64 P2 O14 107.2(4) . .
O52 P2 Sr1 54.4(2) . .
O8 P2 Sr1 53.9(3) . .
O64 P2 Sr1 124.2(3) . .
O14 P2 Sr1 128.6(3) . .
O44 P3 O23 112.5(4) . .
O44 P3 O25 107.9(4) . .
O23 P3 O25 109.2(4) . .
O44 P3 O29 109.3(4) . .
O23 P3 O29 107.5(4) . .
O25 P3 O29 110.4(4) . .
O44 P3 Sr1 145.3(3) . .
O23 P3 Sr1 33.8(3) . .
O25 P3 Sr1 85.8(3) . .
O29 P3 Sr1 94.4(3) . .
O46 P4 O47 112.5(4) . .
O46 P4 O19 110.0(4) . .
O47 P4 O19 108.2(4) . .
O46 P4 O22 109.9(4) . .
O47 P4 O22 106.3(4) . .
O19 P4 O22 109.9(4) . .
O46 P4 Sr1 145.3(3) . .
O47 P4 Sr1 33.6(2) . .
O19 P4 Sr1 84.8(3) . .
O22 P4 Sr1 92.9(2) . .
O26 P5 O39 111.5(4) . .
O26 P5 O40 108.0(4) . .
O39 P5 O40 109.5(4) . .
O26 P5 O15 110.4(4) . .
O39 P5 O15 108.0(4) . .
O40 P5 O15 109.4(4) . .
O26 P5 Sr1 142.8(3) . .
O39 P5 Sr1 32.8(3) . .
O40 P5 Sr1 85.8(3) . .
O15 P5 Sr1 96.1(3) . .
O30 P6 O21 111.8(4) . .
O30 P6 O20 109.7(4) . .
O21 P6 O20 109.5(4) . .
O30 P6 O55 108.8(4) . .
O21 P6 O55 107.7(4) . .
O20 P6 O55 109.2(4) . .
O30 P6 Sr1 143.8(3) . .
O21 P6 Sr1 32.8(2) . .
O20 P6 Sr1 86.3(3) . .
O55 P6 Sr1 95.1(3) . .
Mo12 O1 Mo9 173.1(4) . .
Mo6 O2 Mo7 168.8(4) . .
Mo15 O3 Mo2 163.0(4) . .
Mo15 O3 Sr1 98.7(3) . .
Mo2 O3 Sr1 98.3(3) . .
Mo14 O4 Mo3 111.6(3) . .
Mo14 O4 Mo8 111.8(3) . .
Mo3 O4 Mo8 116.9(3) . .
P1 O5 Mo18 129.8(4) . .
P1 O5 Sr1 99.0(3) . .
Mo18 O5 Sr1 131.0(3) . .
Mo4 O6 Mo1 110.4(3) . .
Mo4 O6 Mo11 110.6(3) . .
Mo1 O6 Mo11 117.2(3) . .
Mo17 O7 Mo18 169.2(4) . .
P2 O8 Mo7 130.4(4) . .
P2 O8 Sr1 98.3(3) . .
Mo7 O8 Sr1 131.2(3) . .
Mo10 O9 Mo18 158.7(4) . .
Mo7 O10 Mo9 157.9(4) . .
P1 O11 Mo6 130.7(4) . .
P1 O11 Sr1 98.2(3) . .
Mo6 O11 Sr1 130.9(3) . .
Mo11 O12 Mo7 147.7(4) . .
Mo4 O13 Mo2 157.3(4) . .
P2 O14 Mo13 120.9(3) . .
P2 O14 Mo1 126.5(4) . .
Mo13 O14 Mo1 90.1(2) . .
P2 O14 Mo11 126.5(4) . .
Mo13 O14 Mo11 89.1(2) . .
Mo1 O14 Mo11 92.8(2) . .
P5 O15 Mo3 136.8(4) . .
P5 O15 Mo14 123.4(4) . .
Mo3 O15 Mo14 98.2(3) . .
Mo1 O16 Mo17 148.1(4) . .
Mo3 O17 Mo6 149.4(4) . .
Mo11 O18 Mo13 123.8(3) . .
P4 O19 Mo7 135.7(4) . .
P6 O20 Mo17 137.3(4) . .
P6 O21 Mo2 126.5(4) . .
P6 O21 Sr1 128.3(4) . .
Mo2 O21 Sr1 97.7(2) . .
P4 O22 Mo11 134.7(4) . .
P4 O22 Mo4 121.3(3) . .
Mo11 O22 Mo4 99.4(3) . .
P3 O23 Mo15 128.4(4) . .
P3 O23 Sr1 127.2(4) . .
Mo15 O23 Sr1 96.1(2) . .
Mo2 O24 Cd1 136.0(4) . .
P3 O25 Mo18 136.1(4) . .
P5 O26 Cd2 121.8(4) . .
Mo8 O28 Mo18 148.8(4) . .
P3 O29 Mo8 134.9(4) . .
P3 O29 Mo14 122.8(4) . .
Mo8 O29 Mo14 99.1(3) . .
P6 O30 Cd1 124.0(4) . .
Mo13 O33 Mo9 142.4(4) . .
Mo3 O34 Mo16 122.5(3) . .
Mo8 O35 Mo16 122.3(3) . .
P1 O36 Mo10 128.5(4) . .
P1 O36 Mo12 129.4(4) . .
Mo10 O36 Mo12 94.2(2) . .
Mo13 O37 Mo5 141.7(4) . .
P5 O39 Mo15 127.6(4) . .
P5 O39 Sr1 128.7(4) . .
Mo15 O39 Sr1 96.7(2) . .
P5 O40 Mo6 137.7(4) . .
Mo1 O41 Mo13 123.3(3) . .
Mo5 O42 Mo10 171.6(4) . .
Mo5 O45 Mo9 119.4(3) . .
P4 O46 Cd1 137.4(4) . 2_646
P4 O47 Mo2 127.3(4) . .
P4 O47 Sr1 127.5(4) . .
Mo2 O47 Sr1 98.3(2) . .
Mo4 O51 Cd1 126.6(3) . 2_646
P2 O52 Mo17 131.2(4) . .
P2 O52 Sr1 97.8(3) . .
Mo17 O52 Sr1 130.8(3) . .
Mo16 O53 Mo10 141.1(4) . .
P1 O54 Mo16 120.4(4) . .
P1 O54 Mo8 126.5(4) . .
Mo16 O54 Mo8 90.7(2) . .
P1 O54 Mo3 126.1(4) . .
Mo16 O54 Mo3 90.1(2) . .
Mo8 O54 Mo3 92.6(2) . .
P6 O55 Mo1 135.9(4) . .
P6 O55 Mo4 122.1(4) . .
Mo1 O55 Mo4 99.0(3) . .
Mo6 O57 Mo12 159.2(4) . .
Mo17 O60 Mo5 159.7(4) . .
Mo16 O61 Mo12 139.3(4) . .
P2 O64 Mo5 127.1(4) . .
P2 O64 Mo9 128.0(4) . .
Mo5 O64 Mo9 96.8(2) . .
Mo12 O67 Mo10 121.5(3) . .
Mo14 O68 Mo15 157.2(4) . .
Mo14 O69 Cd2 139.1(4) . 2_556
C6AA N3 N0AA 106.4(11) . .
C6AA N3 Cd2 112.8(9) . .
N0AA N3 Cd2 139.5(9) . .
Cd1 O75 H75A 120.2 . .
Cd1 O75 H75B 119.9 . .
H75A O75 H75B 120.0 . .
Cd2 O76 H76A 120.0 . .
Cd2 O76 H76B 120.0 . .
H76A O76 H76B 120.0 . .
C3CA N5 C0BA 102.2(13) . .
C3CA N5 Cd2 142.3(11) . .
C0BA N5 Cd2 115.5(9) . .
C6AA N2 C9AA 105.5(13) . .
C9AA N0AA N3 107.1(12) . .
N2 C6AA N3 110.0(12) . .
N2 C6AA C0BA 129.5(14) . .
N3 C6AA C0BA 120.5(13) . .
N4 C0BA N5 114.2(12) . .
N4 C0BA C6AA 126.6(13) . .
N5 C0BA C6AA 119.2(13) . .
Cd2 O77 H77A 120.0 . .
Cd2 O77 H77B 119.9 . .
H77A O77 H77B 120.0 . .
C4AA N3AA N1AA 102.6(10) . .
C8AA N12 C3BA 101.5(11) . .
N13 C3BA N12 110.5(10) . .
N13 C3BA H3BA 124.7 . .
N12 C3BA H3BA 124.8 . .
N8 C7AA N1AA 110.5(11) . .
N8 C7AA C8AA 127.4(11) . .
N1AA C7AA C8AA 122.0(10) . .
C7AA N1AA N3AA 108.9(10) . .
N12 C8AA N11 116.4(11) . .
N12 C8AA C7AA 121.6(11) . .
N11 C8AA C7AA 122.1(10) . .
C0BA N4 N6 101.8(12) . .
C0BA N4 H4 129.1 . .
N6 N4 H4 129.1 . .
N0AA C9AA N2 110.9(13) . .
N0AA C9AA C6BA 125.0(14) . .
N2 C9AA C6BA 124.1(14) . .
C7AA N8 C4AA 102.4(10) . .
N13 N11 C8AA 101.4(10) . .
N14 C2AA C3AA 118.0(11) . .
N14 C2AA C4AA 123.0(11) . .
C3AA C2AA C4AA 119.0(11) . .
N20W C3AA C2AA 118.0(12) . .
N20W C3AA H3AA 121.0 . .
C2AA C3AA H3AA 121.0 . .
N3AA C4AA N8 115.6(11) . .
N3AA C4AA C2AA 122.5(11) . .
N8 C4AA C2AA 121.9(11) . .
N20W C0AA C11 122.3(12) . .
N20W C0AA H0AA 118.9 . .
C11 C0AA H0AA 118.8 . .
C2AA N14 C11 119.9(12) . .
C2AA N14 H14 120.0 . .
C11 N14 H14 120.0 . .
C0AA C11 N14 120.5(13) . .
C0AA C11 H11 119.8 . .
N14 C11 H11 119.8 . .
N11 N13 C3BA 110.2(12) . .
N11 N13 H13 124.9 . .
C3BA N13 H13 124.9 . .
C0AA N20W C3AA 121.2(13) . .
C0AA N20W H20W 119.4 . .
C3AA N20W H20W 119.4 . .
N7 C6BA C16 111.3(14) . .
N7 C6BA C9AA 120.0(13) . .
C16 C6BA C9AA 128.7(13) . .
C3CA N6 N4 110.2(14) . .
C3CA N6 H6 124.8 . .
N4 N6 H6 125.0 . .
Cd1 O78 H78A 120.1 . .
Cd1 O78 H78B 119.9 . .
H78A O78 H78B 120.0 . .
C6BA N7 C8BA 139.2(16) . .
C6BA N7 H7 111.2 . .
C8BA N7 H7 109.6 . .
N6 C3CA N5 111.2(14) . .
N6 C3CA H3CA 124.3 . .
N5 C3CA H3CA 124.4 . .
C6BA C16 N18W 112.5(13) . .
C6BA C16 H16 123.5 . .
N18W C16 H16 124.1 . .
C2CA N18W C16 123.4(16) . .
C2CA N18W H18W 116.9 . .
C16 N18W H18W 119.7 . .
C8BA C2CA N18W 129.2(18) . .
C8BA C2CA H2CA 114.7 . .
N18W C2CA H2CA 116.1 . .
C2CA C8BA N7 104.4(16) . .
C2CA C8BA H8BA 126.6 . .
N7 C8BA H8BA 129.0 . .
H2WA O2W H2WB 120.0 . .
H4WA O4W H4WB 120.0 . .
H6WA O6W H6WB 120.0 . .
H8WA O8W H8WB 120.0 . .
H7WA O7W H7WB 120.0 . .
H1WA O1W H1WB 120.0 . .
H5WA O5W H5WB 120.0 . .
C8 C14W N19W 120.0 . .
C8 C14W H14W 120.0 . .
N19W C14W H14W 120.0 . .
C5AA C8 N16W 125.4(17) . .
C5AA C8 C14W 114.1(17) . .
N16W C8 C14W 120.0 . .
C8 N16W C18 120.0 . .
C8 N16W H16W 120.0 . .
C18 N16W H16W 120.0 . .
N16W C18 C24 120.0 . .
N16W C18 H18 120.0 . .
C24 C18 H18 120.0 . .
N19W C24 C18 120.0 . .
N19W C24 H24 120.0 . .
C18 C24 H24 120.0 . .
C24 N19W C14W 120.0 . .
C24 N19W H19W 120.0 . .
C14W N19W H19W 120.0 . .
H3WA O3W H3WB 120.0 . .
N17W C2BA N12W 108.0 . .
N17W C2BA C38 143.7 . .
N12W C2BA C38 108.3 . .
C2BA N17W N5AA 108.0 . .
C5AA N5AA N17W 108.0 . .
C8 C5AA N5AA 115.4(16) . .
C8 C5AA N12W 136.5(16) . .
N5AA C5AA N12W 108.0 . .
C5AA N12W C2BA 108.0 . .
N9 C9BA N4AA 108.0 . .
N9 C9BA H9BA 126.0 . .
N4AA C9BA H9BA 126.0 . .
C38 N9 C9BA 108.0 . .
N9 C38 N2AA 108.0 . .
N9 C38 C2BA 107.7 . .
N2AA C38 C2BA 144.1 . .
N4AA N2AA C38 108.0 . .
N2AA N4AA C9BA 108.0 . .
N2AA N4AA H4AA 126.0 . .
C9BA N4AA H4AA 126.0 . .
H9WA O9W H9WB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O56 1.690(7) .
Mo1 O16 1.793(6) .
Mo1 O41 1.800(7) .
Mo1 O6 2.054(6) .
Mo1 O55 2.131(6) .
Mo1 O14 2.428(7) .
Mo2 O63 1.697(7) .
Mo2 O24 1.721(7) .
Mo2 O3 1.911(7) .
Mo2 O13 1.990(7) .
Mo2 O47 2.201(7) .
Mo2 O21 2.265(7) .
Mo2 Sr1 3.6460(14) .
Mo3 O70 1.686(7) .
Mo3 O17 1.790(7) .
Mo3 O34 1.791(7) .
Mo3 O4 2.046(7) .
Mo3 O15 2.159(7) .
Mo3 O54 2.437(7) .
Mo4 O43 1.700(7) .
Mo4 O51 1.728(7) .
Mo4 O13 1.829(7) .
Mo4 O6 2.043(6) .
Mo4 O55 2.291(6) .
Mo4 O22 2.323(7) .
Mo5 O58 1.697(7) .
Mo5 O42 1.877(7) .
Mo5 O60 1.888(7) .
Mo5 O45 1.971(7) .
Mo5 O37 2.058(7) .
Mo5 O64 2.291(7) .
Mo6 O49 1.700(7) .
Mo6 O2 1.834(6) .
Mo6 O57 1.859(6) .
Mo6 O40 2.035(7) .
Mo6 O17 2.041(6) .
Mo6 O11 2.196(7) .
Mo7 O65 1.681(7) .
Mo7 O10 1.882(6) .
Mo7 O2 1.914(6) .
Mo7 O12 2.005(6) .
Mo7 O19 2.049(7) .
Mo7 O8 2.210(7) .
Mo8 O27 1.691(7) .
Mo8 O28 1.779(7) .
Mo8 O35 1.823(7) .
Mo8 O4 2.068(7) .
Mo8 O29 2.129(7) .
Mo8 O54 2.413(7) .
Mo9 O32 1.678(7) .
Mo9 O10 1.882(7) .
Mo9 O1 1.899(7) .
Mo9 O45 2.003(7) .
Mo9 O33 2.048(7) .
Mo9 O64 2.296(7) .
Mo10 O71 1.692(7) .
Mo10 O9 1.883(7) .
Mo10 O42 1.883(7) .
Mo10 O67 1.945(7) .
Mo10 O53 2.099(7) .
Mo10 O36 2.285(7) .
Mo11 O72 1.677(7) .
Mo11 O12 1.794(7) .
Mo11 O18 1.812(7) .
Mo11 O6 2.069(7) .
Mo11 O22 2.107(7) .
Mo11 O14 2.429(6) .
Mo12 O38 1.690(7) .
Mo12 O1 1.859(7) .
Mo12 O67 1.900(7) .
Mo12 O57 1.926(7) .
Mo12 O61 2.125(7) .
Mo12 O36 2.295(7) .
Mo13 O62 1.699(7) .
Mo13 O33 1.798(7) .
Mo13 O37 1.827(7) .
Mo13 O18 2.035(7) .
Mo13 O41 2.089(7) .
Mo13 O14 2.413(6) .
Mo14 O73 1.692(7) .
Mo14 O69 1.723(8) .
Mo14 O68 1.825(7) .
Mo14 O4 2.046(7) .
Mo14 O15 2.317(7) .
Mo14 O29 2.342(7) .
Cd1 O46 2.213(7) 2_656
Cd1 O30 2.232(7) .
Cd1 O75 2.274(9) .
Cd1 O24 2.314(7) .
Cd1 O51 2.356(7) 2_656
Cd1 O78 2.357(8) .
Mo15 O48 1.698(8) .
Mo15 O66 1.701(8) .
Mo15 O3 1.883(7) .
Mo15 O68 1.998(7) .
Mo15 O39 2.261(7) .
Mo15 O23 2.272(7) .
Mo15 Sr1 3.6381(15) .
Mo16 O59 1.698(7) .
Mo16 O53 1.790(7) .
Mo16 O61 1.793(7) .
Mo16 O35 2.086(7) .
Mo16 O34 2.111(7) .
Mo16 O54 2.403(6) .
Mo17 O50 1.680(8) .
Mo17 O7 1.864(7) .
Mo17 O60 1.873(7) .
Mo17 O20 2.034(7) .
Mo17 O16 2.037(6) .
Mo17 O52 2.202(6) .
Sr1 O21 2.568(7) .
Sr1 O39 2.598(7) .
Sr1 O47 2.607(6) .
Sr1 O23 2.608(7) .
Sr1 O8 2.661(6) .
Sr1 O52 2.675(6) .
Sr1 O5 2.675(6) .
Sr1 O11 2.694(6) .
Sr1 O3 2.842(7) .
Sr1 P2 3.257(2) .
Sr1 P1 3.279(2) .
Mo18 O31 1.671(8) .
Mo18 O7 1.875(7) .
Mo18 O9 1.887(7) .
Mo18 O28 2.041(7) .
Mo18 O25 2.048(7) .
Mo18 O5 2.205(7) .
Cd2 O77 2.184(11) .
Cd2 O26 2.234(7) .
Cd2 O76 2.306(10) .
Cd2 N5 2.343(13) .
Cd2 O69 2.351(8) 2_546
Cd2 N3 2.400(11) .
P1 O5 1.524(7) .
P1 O11 1.526(7) .
P1 O36 1.542(7) .
P1 O54 1.575(7) .
P2 O52 1.531(7) .
P2 O8 1.532(7) .
P2 O64 1.540(7) .
P2 O14 1.564(7) .
P3 O44 1.518(8) .
P3 O23 1.521(7) .
P3 O25 1.549(7) .
P3 O29 1.579(7) .
P4 O46 1.502(7) .
P4 O47 1.532(7) .
P4 O19 1.551(7) .
P4 O22 1.585(7) .
P5 O26 1.517(7) .
P5 O39 1.522(7) .
P5 O40 1.528(7) .
P5 O15 1.574(7) .
P6 O30 1.511(7) .
P6 O21 1.533(7) .
P6 O20 1.538(7) .
P6 O55 1.585(7) .
O46 Cd1 2.213(7) 2_646
O51 Cd1 2.356(7) 2_646
O69 Cd2 2.351(7) 2_556
N3 C6AA 1.351(19) .
N3 N0AA 1.376(16) .
O75 H75A 0.8500 .
O75 H75B 0.8499 .
O76 H76A 0.8500 .
O76 H76B 0.8501 .
N5 C3CA 1.30(2) .
N5 C0BA 1.352(18) .
N2 C6AA 1.331(18) .
N2 C9AA 1.36(2) .
N0AA C9AA 1.31(2) .
C6AA C0BA 1.420(19) .
C0BA N4 1.307(19) .
O77 H77A 0.8497 .
O77 H77B 0.8500 .
N3AA C4AA 1.305(16) .
N3AA N1AA 1.371(15) .
N12 C8AA 1.307(16) .
N12 C3BA 1.344(16) .
C3BA N13 1.327(17) .
C3BA H3BA 0.9300 .
C7AA N8 1.321(15) .
C7AA N1AA 1.353(16) .
C7AA C8AA 1.473(16) .
C8AA N11 1.350(17) .
N4 N6 1.350(18) .
N4 H4 0.8600 .
C9AA C6BA 1.49(2) .
N8 C4AA 1.368(17) .
N11 N13 1.325(16) .
C2AA N14 1.377(18) .
C2AA C3AA 1.398(18) .
C2AA C4AA 1.471(16) .
C3AA N20W 1.399(18) .
C3AA H3AA 0.9300 .
C0AA N20W 1.294(19) .
C0AA C11 1.310(19) .
C0AA H0AA 0.9300 .
N14 C11 1.377(18) .
N14 H14 0.8600 .
C11 H11 0.9300 .
N13 H13 0.8600 .
N20W H20W 0.8600 .
C6BA N7 1.322(14) .
C6BA C16 1.363(15) .
N6 C3CA 1.29(2) .
N6 H6 0.8600 .
O78 H78A 0.8501 .
O78 H78B 0.8499 .
N7 C8BA 1.337(14) .
N7 H7 0.8600 .
C3CA H3CA 0.9300 .
C16 N18W 1.458(14) .
C16 H16 0.9300 .
N18W C2CA 1.248(15) .
N18W H18W 0.8600 .
C2CA C8BA 1.258(15) .
C2CA H2CA 0.9300 .
C8BA H8BA 0.9300 .
O2W H2WA 0.8500 .
O2W H2WB 0.8502 .
O4W H4WA 0.8499 .
O4W H4WB 0.8500 .
O6W H6WA 0.8499 .
O6W H6WB 0.8499 .
O8W H8WA 0.8502 .
O8W H8WB 0.8499 .
O7W H7WA 0.8500 .
O7W H7WB 0.8500 .
O1W H1WA 0.8499 .
O1W H1WB 0.8498 .
O5W H5WA 0.8503 .
O5W H5WB 0.8498 .
C14W C8 1.3900 .
C14W N19W 1.3900 .
C14W H14W 0.9300 .
C8 C5AA 1.185(19) .
C8 N16W 1.3900 .
N16W C18 1.3900 .
N16W H16W 0.8600 .
C18 C24 1.3900 .
C18 H18 0.9300 .
C24 N19W 1.3900 .
C24 H24 0.9300 .
N19W H19W 0.8600 .
O3W H3WA 0.8499 .
O3W H3WB 0.8501 .
C2BA N17W 1.4200 .
C2BA N12W 1.4200 .
C2BA C38 1.4850 .
N17W N5AA 1.4200 .
N5AA C5AA 1.4200 .
C5AA N12W 1.4200 .
C9BA N9 1.4200 .
C9BA N4AA 1.4203 .
C9BA H9BA 0.9300 .
N9 C38 1.4200 .
C38 N2AA 1.4201 .
N2AA N4AA 1.4201 .
N4AA H4AA 0.8600 .
O9W H9WA 0.8500 .
O9W H9WB 0.8501 .
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
O75 H75B O63 0.85 2.42 3.125(14) 140.4 2_656
O76 H76A O8W 0.85 2.15 2.869(15) 142.1 2_646
O77 H77A O1W 0.85 2.16 2.825(17) 135.3 2_646
O77 H77A O27 0.85 2.62 3.068(13) 114.3 2_546
O77 H77B O5W 0.85 2.47 2.925(16) 114.6 2_546
O78 H78B N4 0.85 2.46 2.979(15) 120.3 1_565
O78 H78B N6 0.85 2.62 3.384(17) 150.7 1_565
O2W H2WA O73 0.85 2.23 2.988(13) 148.4 2_556
O2W H2WA O70 0.85 2.39 2.999(12) 128.5 2_556
O2W H2WB O26 0.85 2.34 2.821(11) 116.0 2_556
O6W H6WB O46 0.85 2.41 3.155(14) 146.2 1_565
O8W H8WA O63 0.85 2.36 3.024(14) 134.9 2_656
O7W H7WA O49 0.85 2.54 3.239(19) 140.6 1_565
O7W H7WB O10 0.85 2.84 3.342(18) 119.3 1_565
O3W H3WB O42 0.85 2.66 3.296(18) 132.5 3_666
O3W H3WB O32 0.85 2.69 3.315(19) 130.9 1_565
O3W H3WB O71 0.85 3.01 3.311(18) 103.5 3_666
N4AA H4AA O61 0.86 2.62 3.376(15) 147.4 1_665
N20W H20W O38 0.86 2.55 3.142(17) 126.6 1_565
N19W H19W O67 0.86 2.65 3.398(19) 146.6 3_666
O75 H75A O78 0.85 2.85 3.033(14) 93.9 .
O76 H76B O39 0.85 2.40 3.086(12) 137.5 .
O76 H76B O47 0.85 2.52 3.174(12) 134.8 .
O77 H77B O48 0.85 2.19 2.741(14) 122.5 .
O78 H78A O66 0.85 2.48 3.210(12) 145.1 .
O78 H78A O23 0.85 2.55 3.200(10) 134.3 .
O2W H2WB O69 0.85 2.48 3.085(12) 128.7 .
O4W H4WA O66 0.85 2.45 2.705(14) 98.4 .
O3W H3WA O7W 0.85 1.85 2.67(2) 162.3 .
