#------------------------------------------------------------------------------
#$Date: 2019-09-30 11:59:06 +0300 (Mon, 30 Sep 2019) $
#$Revision: 218930 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/42/7234244.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_7234244
loop_
_publ_author_name
'Yanfen Liang'
'Suzhi Li'
'Donghui Yang'
'Pengtao Ma'
'Jingyang Niu'
'Jingping Wang'
_publ_section_title
;
 Controllable assembly of multicarboxylic acids functionalized
 heteropolyoxomolybdates and allochroic properties
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4632
_journal_page_last               4639
_journal_paper_doi               10.1039/C5TC00297D
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C52 H112 Mo24 N48 O124 Te4'
_chemical_formula_weight         6206.6548
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.781(3)
_cell_length_b                   28.635(2)
_cell_length_c                   25.140(2)
_cell_measurement_reflns_used    9033
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.15
_cell_volume                     20719(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            103427
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  0.6285
_exptl_absorpt_correction_T_min  0.4274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11676
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.447
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         18571
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0978P)²+68.7371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                13534
_reflns_number_total             18571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-4632.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7234244
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.310591(16) 0.576851(16) 0.999898(16) 0.02651(12) Uani 1 1 d . . .
Te2 Te 0.06899(2) 0.7500 1.18483(3) 0.03467(18) Uani 1 2 d S . .
Te3 Te 0.08039(3) 0.7500 0.79607(3) 0.03504(18) Uani 1 2 d S . .
Mo1 Mo 0.24619(2) 0.48637(2) 0.93253(3) 0.03453(17) Uani 1 1 d . . .
Mo2 Mo 0.24190(2) 0.48781(2) 1.06464(3) 0.03345(16) Uani 1 1 d . . .
Mo3 Mo 0.32597(2) 0.55536(2) 1.14063(3) 0.03401(17) Uani 1 1 d . . .
Mo4 Mo 0.41127(2) 0.60983(2) 1.07533(3) 0.03221(16) Uani 1 1 d . . .
Mo5 Mo 0.41463(2) 0.60907(3) 0.92985(3) 0.03839(18) Uani 1 1 d . . .
Mo6 Mo 0.33212(3) 0.55475(3) 0.86083(3) 0.03893(18) Uani 1 1 d . . .
Mo7 Mo 0.13371(3) 0.80780(3) 1.28937(3) 0.0463(2) Uani 1 1 d . . .
Mo8 Mo 0.05035(3) 0.62696(3) 1.20815(3) 0.0504(2) Uani 1 1 d . . .
Mo9 Mo -0.02984(3) 0.68562(3) 1.13867(4) 0.0547(2) Uani 1 1 d . . .
Mo10 Mo -0.02104(3) 0.68559(3) 0.83564(4) 0.0504(2) Uani 1 1 d . . .
Mo11 Mo 0.06284(3) 0.62700(3) 0.77146(3) 0.0463(2) Uani 1 1 d . . .
Mo12 Mo 0.14915(3) 0.80789(3) 0.69453(3) 0.0465(2) Uani 1 1 d . . .
O1 O 0.2030(2) 0.4699(2) 0.8894(2) 0.0520(15) Uani 1 1 d . . .
O2 O 0.2871(2) 0.4439(2) 0.9239(3) 0.0519(15) Uani 1 1 d . . .
O3 O 0.2182(2) 0.4648(2) 0.99773(19) 0.0401(13) Uani 1 1 d . . .
O4 O 0.2012(2) 0.5494(2) 0.9515(2) 0.0532(16) Uani 1 1 d . . .
O5 O 0.27498(18) 0.53581(18) 0.8932(2) 0.0380(12) Uani 1 1 d . . .
O6 O 0.28582(19) 0.51683(19) 0.99992(17) 0.0339(12) Uani 1 1 d . . .
O7 O 0.1953(2) 0.4739(2) 1.1046(2) 0.0530(16) Uani 1 1 d . . .
O8 O 0.2809(2) 0.4446(2) 1.0779(2) 0.0500(15) Uani 1 1 d . . .
O9 O 0.27055(18) 0.53682(17) 1.1056(2) 0.0361(12) Uani 1 1 d . . .
O10 O 0.2003(2) 0.5515(2) 1.0399(2) 0.0482(15) Uani 1 1 d . . .
O11 O 0.3057(2) 0.5642(2) 1.2042(2) 0.0518(15) Uani 1 1 d . . .
O12 O 0.3520(2) 0.5020(2) 1.1448(2) 0.0496(15) Uani 1 1 d . . .
O13 O 0.38183(19) 0.5927(2) 1.1427(2) 0.0406(13) Uani 1 1 d . . .
O14 O 0.29542(19) 0.62573(18) 1.1197(2) 0.0432(13) Uani 1 1 d . . .
O15 O 0.35094(16) 0.56422(17) 1.05618(19) 0.0311(11) Uani 1 1 d . . .
O16 O 0.44839(19) 0.5635(2) 1.0695(2) 0.0474(14) Uani 1 1 d . . .
O17 O 0.4466(2) 0.6532(2) 1.0992(2) 0.0495(15) Uani 1 1 d . . .
O18 O 0.40593(19) 0.62696(19) 1.00292(18) 0.0349(12) Uani 1 1 d . . .
O19 O 0.35283(19) 0.66392(18) 1.0788(2) 0.0450(14) Uani 1 1 d . . .
O20 O 0.4507(2) 0.5626(2) 0.9390(3) 0.0611(18) Uani 1 1 d . . .
O21 O 0.4518(2) 0.6515(3) 0.9083(3) 0.071(2) Uani 1 1 d . . .
O22 O 0.3875(2) 0.5926(2) 0.8616(2) 0.0524(16) Uani 1 1 d . . .
O23 O 0.3558(2) 0.66370(19) 0.9238(2) 0.0508(16) Uani 1 1 d . . .
O24 O 0.35312(16) 0.56419(17) 0.94600(19) 0.0314(11) Uani 1 1 d . . .
O25 O 0.3146(2) 0.5641(2) 0.7965(2) 0.0589(17) Uani 1 1 d . . .
O26 O 0.3583(2) 0.5013(2) 0.8582(3) 0.0560(16) Uani 1 1 d . . .
O27 O 0.3002(2) 0.62555(19) 0.8800(2) 0.0482(15) Uani 1 1 d . . .
O28 O 0.0936(3) 0.8153(3) 1.3375(3) 0.073(2) Uani 1 1 d . . .
O29 O 0.1774(3) 0.8446(2) 1.3074(3) 0.080(2) Uani 1 1 d . . .
O30 O 0.1607(4) 0.7500 1.3139(4) 0.062(3) Uani 1 2 d S . .
O31 O 0.1049(2) 0.84453(19) 1.2348(2) 0.0472(14) Uani 1 1 d . . .
O32 O 0.1776(2) 0.7892(2) 1.2170(3) 0.068(2) Uani 1 1 d . . .
O33 O 0.0921(3) 0.7500 1.2538(3) 0.0452(19) Uani 1 2 d S . .
O34 O 0.0193(3) 0.6241(3) 1.2659(3) 0.074(2) Uani 1 1 d . . .
O35 O 0.0681(3) 0.5710(2) 1.1989(3) 0.074(2) Uani 1 1 d . . .
O36 O -0.0008(3) 0.6274(2) 1.1579(3) 0.071(2) Uani 1 1 d . . .
O37 O 0.0881(2) 0.6481(2) 1.1326(2) 0.0591(18) Uani 1 1 d . . .
O38 O 0.02654(18) 0.70233(19) 1.1974(2) 0.0420(13) Uani 1 1 d . . .
O39 O -0.0706(2) 0.6887(3) 1.1878(4) 0.087(3) Uani 1 1 d . . .
O40 O -0.0605(3) 0.6652(3) 1.0850(4) 0.095(3) Uani 1 1 d . . .
O41 O -0.0237(3) 0.7500 1.1223(4) 0.050(2) Uani 1 2 d S . .
O42 O 0.0349(2) 0.6868(3) 1.0865(2) 0.0638(19) Uani 1 1 d . . .
O43 O -0.0595(2) 0.6891(3) 0.7843(3) 0.080(2) Uani 1 1 d . . .
O44 O -0.0546(3) 0.6659(3) 0.8873(4) 0.083(2) Uani 1 1 d . . .
O45 O 0.0084(2) 0.6272(2) 0.8167(3) 0.0614(18) Uani 1 1 d . . .
O46 O 0.0402(2) 0.6866(3) 0.8924(3) 0.066(2) Uani 1 1 d . . .
O47 O -0.0162(3) 0.7500 0.8527(4) 0.048(2) Uani 1 2 d S . .
O48 O 0.03894(18) 0.70189(19) 0.7794(2) 0.0431(13) Uani 1 1 d . . .
O49 O 0.0806(2) 0.5714(2) 0.7844(3) 0.0627(18) Uani 1 1 d . . .
O50 O 0.0361(2) 0.6228(2) 0.7113(3) 0.0635(19) Uani 1 1 d . . .
O51 O 0.0963(2) 0.6477(2) 0.8497(2) 0.0609(18) Uani 1 1 d . . .
O52 O 0.1191(2) 0.65592(19) 0.7485(2) 0.0484(14) Uani 1 1 d . . .
O53 O 0.1098(3) 0.8158(2) 0.6447(2) 0.0627(18) Uani 1 1 d . . .
O54 O 0.1941(3) 0.8447(2) 0.6776(3) 0.072(2) Uani 1 1 d . . .
O55 O 0.1921(2) 0.7891(2) 0.7677(3) 0.0580(17) Uani 1 1 d . . .
O56 O 0.1766(3) 0.7500 0.6701(3) 0.055(2) Uani 1 2 d S . .
O57 O 0.1076(3) 0.7500 0.7281(3) 0.0452(19) Uani 1 2 d S . .
C1 C 0.1512(3) 0.6025(3) 0.9934(3) 0.0387(19) Uani 1 1 d . . .
C2 C 0.1317(3) 0.6189(3) 1.0406(3) 0.0385(18) Uani 1 1 d . . .
H2C H 0.1429 0.6086 1.0732 0.046 Uiso 1 1 calc R . .
C3 C 0.0957(3) 0.6505(3) 1.0386(3) 0.044(2) Uani 1 1 d . . .
C4 C 0.0793(3) 0.6660(3) 0.9908(3) 0.047(2) Uani 1 1 d . . .
H4C H 0.0553 0.6878 0.9898 0.057 Uiso 1 1 calc R . .
C5 C 0.0981(3) 0.6494(3) 0.9441(3) 0.0403(19) Uani 1 1 d . . .
C6 C 0.1342(3) 0.6184(3) 0.9456(3) 0.0391(18) Uani 1 1 d . . .
H6C H 0.1473 0.6080 0.9140 0.047 Uiso 1 1 calc R . .
C7 C 0.1874(3) 0.5651(3) 0.9952(3) 0.0356(18) Uani 1 1 d . . .
C8 C 0.0716(4) 0.6629(4) 1.0903(4) 0.058(3) Uani 1 1 d . . .
C9 C 0.0773(3) 0.6624(3) 0.8912(3) 0.047(2) Uani 1 1 d . . .
C10 C 0.3152(3) 0.6629(3) 1.1039(3) 0.0349(17) Uani 1 1 d . . .
C11 C 0.2923(3) 0.7081(3) 1.1172(3) 0.0354(17) Uani 1 1 d . . .
C12 C 0.2528(3) 0.7083(3) 1.1477(3) 0.0389(18) Uani 1 1 d . . .
H12B H 0.2387 0.6802 1.1569 0.047 Uiso 1 1 calc R . .
C13 C 0.2337(4) 0.7500 1.1647(5) 0.043(3) Uani 1 2 d S . .
C14 C 0.1937(5) 0.7500 1.2015(6) 0.060(4) Uani 1 2 d S . .
C15 C 0.3118(4) 0.7500 1.1019(4) 0.035(2) Uani 1 2 d S . .
H15C H 0.3385 0.7500 1.0810 0.042 Uiso 1 2 calc SR . .
C16 C 0.3199(3) 0.6623(3) 0.8960(3) 0.0406(19) Uani 1 1 d . . .
C17 C 0.2978(3) 0.7080(3) 0.8804(3) 0.0402(19) Uani 1 1 d . . .
C18 C 0.2609(3) 0.7083(3) 0.8449(3) 0.0421(19) Uani 1 1 d . . .
H18C H 0.2482 0.6803 0.8331 0.050 Uiso 1 1 calc R . .
C19 C 0.2430(4) 0.7500 0.8275(5) 0.043(3) Uani 1 2 d S . .
C20 C 0.2064(4) 0.7500 0.7852(5) 0.050(3) Uani 1 2 d S . .
C21 C 0.3157(4) 0.7500 0.8984(4) 0.038(3) Uani 1 2 d S . .
H21C H 0.3399 0.7500 0.9229 0.046 Uiso 1 2 calc SR . .
C22 C 0.1936(4) 0.5514(4) 0.7741(4) 0.066(3) Uiso 1 1 d . . .
C23 C 0.9649(5) 0.7500 0.3271(6) 0.059(4) Uiso 1 2 d S . .
C24 C 0.1819(4) 0.5499(4) 0.2220(4) 0.065(3) Uiso 1 1 d . . .
C25 C 0.9772(6) 0.7500 0.6551(7) 0.075(4) Uiso 1 2 d S . .
C26 C 0.5219(5) 0.4911(5) 0.7981(6) 0.089(4) Uiso 1 1 d . . .
C27 C 0.0883(7) 0.9262(8) 0.5635(8) 0.138(6) Uiso 1 1 d . . .
C28 C 0.0127(9) 0.5704(9) 0.0127(10) 0.079(7) Uiso 0.50 1 d P . .
C29 C 0.0886(9) 0.4711(9) 0.8632(10) 0.081(7) Uiso 0.50 1 d P . .
C30 C 0.3094(11) 0.8748(10) 0.6840(12) 0.100(9) Uiso 0.50 1 d P . .
C31 C 0.953(2) 0.7500 0.4942(18) 0.127(18) Uiso 0.50 2 d SP . .
C32 C 0.4265(6) 0.4143(6) 0.9104(6) 0.102(4) Uiso 1 1 d . . .
C33 C 0.7881(14) 0.6309(18) 0.1841(12) 0.100(17) Uiso 0.25 1 d PD . .
N1 N 0.1983(3) 0.5852(4) 0.8112(4) 0.085(3) Uiso 1 1 d . . .
H1A H 0.1921 0.6152 0.8034 0.101 Uiso 1 1 d R . .
H1B H 0.2081 0.5773 0.8440 0.101 Uiso 1 1 d R . .
N2 N 0.2040(3) 0.5092(4) 0.7844(4) 0.082(3) Uiso 1 1 d . . .
H2A H 0.2153 0.5017 0.8167 0.099 Uiso 1 1 d R . .
H2B H 0.2004 0.4869 0.7595 0.099 Uiso 1 1 d R . .
N3 N 0.1793(3) 0.5632(3) 0.7262(4) 0.075(3) Uiso 1 1 d . . .
H3A H 0.1733 0.5933 0.7187 0.090 Uiso 1 1 d R . .
H3B H 0.1756 0.5412 0.7009 0.090 Uiso 1 1 d R . .
N4 N 0.5424(4) 0.5246(5) 0.8277(5) 0.119(4) Uiso 1 1 d . . .
H4A H 0.5672 0.5176 0.8480 0.143 Uiso 1 1 d R . .
H4B H 0.5314 0.5540 0.8269 0.143 Uiso 1 1 d R . .
N5 N 0.5405(4) 0.4470(5) 0.8027(5) 0.119(4) Uiso 1 1 d . . .
H5A H 0.5654 0.4419 0.8236 0.143 Uiso 1 1 d R . .
H5B H 0.5279 0.4234 0.7841 0.143 Uiso 1 1 d R . .
N6 N 0.4818(4) 0.5001(4) 0.7756(5) 0.106(4) Uiso 1 1 d . . .
H6A H 0.4649 0.4767 0.7616 0.127 Uiso 1 1 d R . .
H6B H 0.4710 0.5296 0.7743 0.127 Uiso 1 1 d R . .
N7 N 0.1874(3) 0.5833(4) 0.1846(4) 0.087(3) Uiso 1 1 d . . .
H7A H 0.1797 0.6130 0.1921 0.104 Uiso 1 1 d R . .
H7B H 0.1986 0.5759 0.1523 0.104 Uiso 1 1 d R . .
N8 N 0.1940(3) 0.5072(4) 0.2113(4) 0.080(3) Uiso 1 1 d . . .
H8A H 0.2059 0.4998 0.1792 0.096 Uiso 1 1 d R . .
H8B H 0.1905 0.4849 0.2362 0.096 Uiso 1 1 d R . .
N9 N 0.1656(3) 0.5612(4) 0.2696(4) 0.086(3) Uiso 1 1 d . . .
H9A H 0.1580 0.5910 0.2768 0.103 Uiso 1 1 d R . .
H9B H 0.1620 0.5391 0.2947 0.103 Uiso 1 1 d R . .
N10 N 0.9346(6) 0.7500 0.3696(6) 0.095(5) Uiso 1 2 d S . .
H10A H 0.9249 0.7228 0.3836 0.114 Uiso 0.50 1 d PR . .
N11 N 0.9772(4) 0.7110(4) 0.3070(4) 0.097(3) Uiso 1 1 d . . .
H11A H 0.9661 0.6843 0.3209 0.116 Uiso 1 1 d R . .
H11B H 0.9967 0.7102 0.2790 0.116 Uiso 1 1 d R . .
N12 N 0.9424(6) 0.7500 0.6189(7) 0.113(6) Uiso 1 2 d S . .
H12A H 0.9309 0.7228 0.6068 0.136 Uiso 0.50 1 d PR . .
N13 N 0.9924(4) 0.7092(4) 0.6721(5) 0.107(4) Uiso 1 1 d . . .
H13A H 0.9805 0.6823 0.6595 0.128 Uiso 1 1 d R . .
H13B H 1.0154 0.7086 0.6963 0.128 Uiso 1 1 d R . .
N14 N 0.1269(5) 0.9031(5) 0.5815(5) 0.116(4) Uiso 1 1 d . . .
H14A H 0.1549 0.9168 0.5787 0.139 Uiso 1 1 d R . .
H14B H 0.1243 0.8746 0.5961 0.139 Uiso 1 1 d R . .
N15 N 0.0513(6) 0.9025(6) 0.5672(7) 0.173(7) Uiso 1 1 d . . .
H15A H 0.0518 0.8732 0.5801 0.208 Uiso 1 1 d R . .
H15B H 0.0244 0.9151 0.5561 0.208 Uiso 1 1 d R . .
N16 N 0.0974(6) 0.9690(6) 0.5409(7) 0.176(7) Uiso 1 1 d . . .
H16A H 0.1268 0.9796 0.5399 0.212 Uiso 1 1 d R . .
H16B H 0.0742 0.9868 0.5280 0.212 Uiso 1 1 d R . .
N17 N 0.0390(6) 0.5391(6) -0.0195(7) 0.070(5) Uiso 0.50 1 d P . .
H17A H 0.0342 0.5383 -0.0549 0.084 Uiso 0.50 1 d PR . .
H17B H 0.0601 0.5200 -0.0046 0.084 Uiso 0.50 1 d PR . .
N18 N 0.0234(6) 0.5650(6) 0.0603(7) 0.073(5) Uiso 0.50 1 d P . .
H18A H 0.0446 0.5436 0.0703 0.088 Uiso 0.50 1 d PR . .
H18B H 0.0095 0.5831 0.0848 0.088 Uiso 0.50 1 d PR . .
N19 N -0.0189(8) 0.6000(8) -0.0056(7) 0.084(6) Uiso 0.50 1 d P . .
H19A H -0.0257 0.6011 -0.0406 0.101 Uiso 0.50 1 d PR . .
H19B H -0.0337 0.6189 0.0173 0.101 Uiso 0.50 1 d PR . .
N20 N 0.1062(5) 0.5100(6) 0.8725(6) 0.053(4) Uiso 0.50 1 d P . .
N21 N 0.1058(9) 0.4278(9) 0.8798(10) 0.117(8) Uiso 0.50 1 d P . .
H21A H 0.0906 0.4012 0.8721 0.140 Uiso 0.50 1 d PR . .
H21B H 0.1316 0.4269 0.9002 0.140 Uiso 0.50 1 d PR . .
N22 N 0.0511(8) 0.4672(9) 0.8334(9) 0.109(8) Uiso 0.50 1 d P . .
H22A H 0.0383 0.4390 0.8279 0.131 Uiso 0.50 1 d PR . .
H22B H 0.0380 0.4929 0.8191 0.131 Uiso 0.50 1 d PR . .
N23 N 0.3549(8) 0.8884(8) 0.6807(10) 0.104(7) Uiso 0.50 1 d P . .
H23A H 0.3750 0.8817 0.7071 0.124 Uiso 0.50 1 d PR . .
H23B H 0.3647 0.9039 0.6517 0.124 Uiso 0.50 1 d PR . .
N24 N 0.2931(9) 0.8518(8) 0.7275(10) 0.114(8) Uiso 0.50 1 d P . .
H24A H 0.3129 0.8450 0.7542 0.137 Uiso 0.50 1 d PR . .
H24B H 0.2632 0.8430 0.7297 0.137 Uiso 0.50 1 d PR . .
N25 N 0.2879(9) 0.8729(8) 0.6383(10) 0.111(8) Uiso 0.50 1 d P . .
H25A H 0.3031 0.8803 0.6082 0.133 Uiso 0.50 1 d PR . .
H25B H 0.2578 0.8643 0.6368 0.133 Uiso 0.50 1 d PR . .
N26 N 0.9063(6) 0.7500 0.4958(5) 0.090(5) Uiso 1 2 d S . .
H26A H 0.8906 0.7228 0.4955 0.108 Uiso 0.50 1 d PR . .
N27 N 0.9854(12) 0.7136(12) 0.4937(11) 0.056(8) Uiso 0.25 1 d P . .
H27A H 0.9778 0.6832 0.4912 0.068 Uiso 0.25 1 d PR . .
H27B H 1.0155 0.7222 0.4949 0.068 Uiso 0.25 1 d PR . .
N28 N 0.3817(5) 0.4053(5) 0.9059(5) 0.117(4) Uiso 1 1 d . . .
H28A H 0.3719 0.3755 0.9044 0.141 Uiso 1 1 d R . .
H28B H 0.3610 0.4288 0.9042 0.141 Uiso 1 1 d R . .
N29 N 0.4554(4) 0.3796(4) 0.9133(5) 0.107 Uiso 1 1 d . . .
H29A H 0.4445 0.3502 0.9116 0.128 Uiso 1 1 d R . .
H29B H 0.4861 0.3848 0.9167 0.128 Uiso 1 1 d R . .
N30 N 0.4452(5) 0.4527(5) 0.9105(5) 0.118 Uiso 1 1 d . . .
H30A H 0.4279 0.4787 0.9064 0.142 Uiso 1 1 d R . .
H30B H 0.4762 0.4550 0.9142 0.142 Uiso 1 1 d R . .
N31 N 0.7771(9) 0.6533(10) 0.2325(10) 0.046(7) Uiso 0.25 1 d PD . .
H31A H 0.7667 0.6822 0.2253 0.055 Uiso 0.25 1 d PR . .
H31B H 0.7888 0.6467 0.2648 0.055 Uiso 0.25 1 d PR . .
N32 N 0.7599(13) 0.6337(14) 0.1381(14) 0.086(12) Uiso 0.25 1 d PD . .
H32A H 0.7793 0.6257 0.1116 0.103 Uiso 0.25 1 d PR . .
H32B H 0.7302 0.6414 0.1308 0.103 Uiso 0.25 1 d PR . .
N33 N 0.8339(13) 0.6128(16) 0.187(2) 0.109 Uiso 0.25 1 d PD . .
H33A H 0.8398 0.6079 0.1519 0.131 Uiso 0.25 1 d PR . .
H33B H 0.8566 0.6087 0.2109 0.131 Uiso 0.25 1 d PR . .
O1W O 0.4354(3) 0.5857(4) 0.7666(4) 0.115(3) Uiso 1 1 d . . .
O2W O 0.5000 0.5000 0.0000 0.093(5) Uiso 0.75 2 d SP . .
O3W O -0.0235(7) 0.7500 0.9852(7) 0.104(6) Uiso 0.75 2 d SP . .
O4W O -0.0075(5) 0.5517(5) -0.1232(6) 0.073(4) Uiso 0.50 1 d P . .
O5W O 0.8735(6) 0.6605(6) 0.2755(7) 0.095(5) Uiso 0.50 1 d P . .
O6W O 0.1172(7) 0.4688(8) 0.0012(6) 0.100(6) Uiso 0.50 1 d P . .
O7W O 0.0920(6) 0.5039(7) 0.1176(7) 0.098(5) Uiso 0.50 1 d P . .
O8W O -0.1254(9) 0.6809(9) 0.7034(10) 0.059(7) Uiso 0.25 1 d P . .
O9W O 0.8370(15) 0.7500 0.2510(17) 0.078(12) Uiso 0.25 2 d SP . .
O10W O 0.2770(17) 0.7500 0.654(2) 0.095(15) Uiso 0.25 2 d SP . .
O11W O 1.0625(11) 0.6935(11) 0.5430(13) 0.081(9) Uiso 0.25 1 d P . .
O12W O -0.1236(12) 0.6107(13) 0.9298(14) 0.096(10) Uiso 0.25 1 d P . .
O13W O 0.0612(16) 0.7500 1.4171(18) 0.084(13) Uiso 0.25 2 d SP . .
O14W O 0.198(2) 0.7500 1.406(3) 0.14(2) Uiso 0.25 2 d SP . .
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
O6 Te1 O24 94.1(2) . .
O6 Te1 O15 93.4(2) . .
O24 Te1 O15 96.0(2) . .
O33 Te2 O38 94.4(2) . .
O33 Te2 O38 94.4(2) . 7_575
O38 Te2 O38 94.5(3) . 7_575
O48 Te3 O48 94.9(3) . 7_575
O48 Te3 O57 93.5(2) . .
O48 Te3 O57 93.5(2) 7_575 .
O2 Mo1 O1 102.9(3) . .
O2 Mo1 O5 99.3(3) . .
O1 Mo1 O5 101.0(3) . .
O2 Mo1 O3 99.7(3) . .
O1 Mo1 O3 98.5(3) . .
O5 Mo1 O3 148.9(2) . .
O2 Mo1 O6 91.3(2) . .
O1 Mo1 O6 164.2(3) . .
O5 Mo1 O6 83.2(2) . .
O3 Mo1 O6 72.0(2) . .
O2 Mo1 O4 170.4(3) . .
O1 Mo1 O4 86.4(3) . .
O5 Mo1 O4 76.6(2) . .
O3 Mo1 O4 80.7(2) . .
O6 Mo1 O4 79.7(2) . .
O8 Mo2 O7 103.3(3) . .
O8 Mo2 O9 98.2(3) . .
O7 Mo2 O9 100.9(3) . .
O8 Mo2 O3 98.9(3) . .
O7 Mo2 O3 98.9(3) . .
O9 Mo2 O3 149.9(2) . .
O8 Mo2 O6 92.3(2) . .
O7 Mo2 O6 163.1(2) . .
O9 Mo2 O6 82.8(2) . .
O3 Mo2 O6 72.0(2) . .
O8 Mo2 O10 170.2(3) . .
O7 Mo2 O10 86.3(3) . .
O9 Mo2 O10 77.7(2) . .
O3 Mo2 O10 81.3(2) . .
O6 Mo2 O10 78.4(2) . .
O12 Mo3 O11 102.9(3) . .
O12 Mo3 O9 98.5(3) . .
O11 Mo3 O9 100.8(3) . .
O12 Mo3 O13 97.4(3) . .
O11 Mo3 O13 100.1(3) . .
O9 Mo3 O13 150.1(2) . .
O12 Mo3 O15 91.1(2) . .
O11 Mo3 O15 165.0(3) . .
O9 Mo3 O15 82.1(2) . .
O13 Mo3 O15 72.41(19) . .
O12 Mo3 O14 169.8(3) . .
O11 Mo3 O14 87.3(3) . .
O9 Mo3 O14 79.3(2) . .
O13 Mo3 O14 80.6(2) . .
O15 Mo3 O14 78.74(19) . .
O16 Mo4 O17 102.8(3) . .
O16 Mo4 O18 99.8(3) . .
O17 Mo4 O18 101.4(3) . .
O16 Mo4 O13 98.7(3) . .
O17 Mo4 O13 97.8(3) . .
O18 Mo4 O13 149.6(2) . .
O16 Mo4 O15 90.8(2) . .
O17 Mo4 O15 164.6(2) . .
O18 Mo4 O15 83.1(2) . .
O13 Mo4 O15 72.7(2) . .
O16 Mo4 O19 171.1(2) . .
O17 Mo4 O19 86.1(2) . .
O18 Mo4 O19 78.6(2) . .
O13 Mo4 O19 79.5(2) . .
O15 Mo4 O19 80.32(19) . .
O20 Mo5 O21 102.5(4) . .
O20 Mo5 O18 99.1(3) . .
O21 Mo5 O18 101.2(3) . .
O20 Mo5 O22 100.1(3) . .
O21 Mo5 O22 98.3(3) . .
O18 Mo5 O22 148.8(2) . .
O20 Mo5 O24 90.5(3) . .
O21 Mo5 O24 165.4(3) . .
O18 Mo5 O24 82.9(2) . .
O22 Mo5 O24 72.6(2) . .
O20 Mo5 O23 169.9(3) . .
O21 Mo5 O23 87.5(3) . .
O18 Mo5 O23 77.7(2) . .
O22 Mo5 O23 79.1(2) . .
O24 Mo5 O23 79.64(19) . .
O26 Mo6 O25 103.5(3) . .
O26 Mo6 O5 98.1(3) . .
O25 Mo6 O5 101.1(3) . .
O26 Mo6 O22 98.0(3) . .
O25 Mo6 O22 99.5(3) . .
O5 Mo6 O22 150.0(2) . .
O26 Mo6 O24 91.5(2) . .
O25 Mo6 O24 164.0(3) . .
O5 Mo6 O24 81.9(2) . .
O22 Mo6 O24 72.5(2) . .
O26 Mo6 O27 169.8(3) . .
O25 Mo6 O27 86.7(3) . .
O5 Mo6 O27 79.4(2) . .
O22 Mo6 O27 80.3(3) . .
O24 Mo6 O27 78.42(19) . .
O28 Mo7 O29 103.7(4) . .
O28 Mo7 O31 98.5(3) . .
O29 Mo7 O31 99.8(3) . .
O28 Mo7 O30 98.9(4) . .
O29 Mo7 O30 98.6(4) . .
O31 Mo7 O30 150.8(3) . .
O28 Mo7 O33 90.8(3) . .
O29 Mo7 O33 164.4(3) . .
O31 Mo7 O33 83.6(2) . .
O30 Mo7 O33 73.0(3) . .
O28 Mo7 O32 169.3(3) . .
O29 Mo7 O32 87.0(4) . .
O31 Mo7 O32 78.3(3) . .
O30 Mo7 O32 80.3(3) . .
O33 Mo7 O32 78.7(3) . .
O35 Mo8 O34 103.3(4) . .
O35 Mo8 O31 101.9(3) . 7_575
O34 Mo8 O31 98.9(3) . 7_575
O35 Mo8 O36 98.3(3) . .
O34 Mo8 O36 99.0(4) . .
O31 Mo8 O36 149.1(3) 7_575 .
O35 Mo8 O37 89.6(3) . .
O34 Mo8 O37 167.1(3) . .
O31 Mo8 O37 77.5(2) 7_575 .
O36 Mo8 O37 79.5(3) . .
O35 Mo8 O38 165.3(3) . .
O34 Mo8 O38 89.3(3) . .
O31 Mo8 O38 83.3(2) 7_575 .
O36 Mo8 O38 71.9(2) . .
O37 Mo8 O38 78.0(2) . .
O39 Mo9 O40 103.5(5) . .
O39 Mo9 O41 99.9(4) . .
O40 Mo9 O41 102.1(4) . .
O39 Mo9 O36 99.2(4) . .
O40 Mo9 O36 97.2(4) . .
O41 Mo9 O36 148.8(3) . .
O39 Mo9 O38 90.6(3) . .
O40 Mo9 O38 164.1(3) . .
O41 Mo9 O38 82.4(3) . .
O36 Mo9 O38 72.9(3) . .
O39 Mo9 O42 168.1(3) . .
O40 Mo9 O42 88.4(4) . .
O41 Mo9 O42 77.5(3) . .
O36 Mo9 O42 78.7(3) . .
O38 Mo9 O42 77.6(2) . .
O43 Mo10 O44 103.1(4) . .
O43 Mo10 O47 99.3(3) . .
O44 Mo10 O47 101.0(4) . .
O43 Mo10 O45 98.6(3) . .
O44 Mo10 O45 98.5(3) . .
O47 Mo10 O45 149.7(3) . .
O43 Mo10 O46 168.9(3) . .
O44 Mo10 O46 88.0(4) . .
O47 Mo10 O46 77.8(3) . .
O45 Mo10 O46 79.9(3) . .
O43 Mo10 O48 90.6(3) . .
O44 Mo10 O48 164.6(3) . .
O47 Mo10 O48 83.4(3) . .
O45 Mo10 O48 72.1(2) . .
O46 Mo10 O48 78.4(2) . .
O50 Mo11 O49 103.9(3) . .
O50 Mo11 O52 98.4(3) . .
O49 Mo11 O52 102.1(3) . .
O50 Mo11 O45 99.0(3) . .
O49 Mo11 O45 97.7(3) . .
O52 Mo11 O45 149.6(3) . .
O50 Mo11 O48 90.4(3) . .
O49 Mo11 O48 163.9(3) . .
O52 Mo11 O48 82.7(2) . .
O45 Mo11 O48 72.5(2) . .
O50 Mo11 O51 168.8(3) . .
O49 Mo11 O51 87.2(3) . .
O52 Mo11 O51 77.8(2) . .
O45 Mo11 O51 80.4(3) . .
O48 Mo11 O51 78.7(2) . .
O53 Mo12 O54 103.6(3) . .
O53 Mo12 O52 98.6(3) . 7_575
O54 Mo12 O52 100.6(3) . 7_575
O53 Mo12 O56 98.7(4) . .
O54 Mo12 O56 98.1(3) . .
O52 Mo12 O56 150.8(3) 7_575 .
O53 Mo12 O57 91.2(3) . .
O54 Mo12 O57 163.7(3) . .
O52 Mo12 O57 83.7(2) 7_575 .
O56 Mo12 O57 72.5(3) . .
O53 Mo12 O55 169.9(3) . .
O54 Mo12 O55 86.4(3) . .
O52 Mo12 O55 78.5(2) 7_575 .
O56 Mo12 O55 80.4(3) . .
O57 Mo12 O55 79.0(3) . .
Mo1 O3 Mo2 119.0(3) . .
C7 O4 Mo1 130.6(5) . .
Mo6 O5 Mo1 143.2(3) . .
Te1 O6 Mo1 124.0(2) . .
Te1 O6 Mo2 124.3(2) . .
Mo1 O6 Mo2 96.9(2) . .
Mo3 O9 Mo2 144.3(3) . .
C7 O10 Mo2 131.0(5) . .
Mo3 O13 Mo4 118.4(3) . .
C10 O14 Mo3 130.2(5) . .
Te1 O15 Mo4 122.4(2) . .
Te1 O15 Mo3 122.5(2) . .
Mo4 O15 Mo3 96.37(18) . .
Mo4 O18 Mo5 147.1(3) . .
C10 O19 Mo4 129.7(5) . .
Mo6 O22 Mo5 118.6(3) . .
C16 O23 Mo5 128.5(5) . .
Te1 O24 Mo5 122.9(2) . .
Te1 O24 Mo6 122.8(2) . .
Mo5 O24 Mo6 96.30(19) . .
C16 O27 Mo6 129.0(6) . .
Mo7 O30 Mo7 118.2(5) 7_575 .
Mo8 O31 Mo7 148.1(3) 7_575 .
C14 O32 Mo7 130.7(7) . .
Te2 O33 Mo7 124.5(2) . .
Te2 O33 Mo7 124.5(2) . 7_575
Mo7 O33 Mo7 95.8(3) . 7_575
Mo9 O36 Mo8 119.8(3) . .
C8 O37 Mo8 128.7(6) . .
Te2 O38 Mo9 121.4(3) . .
Te2 O38 Mo8 121.2(3) . .
Mo9 O38 Mo8 95.4(2) . .
Mo9 O41 Mo9 152.7(5) . 7_575
C8 O42 Mo9 129.1(6) . .
Mo10 O45 Mo11 120.2(3) . .
C9 O46 Mo10 129.2(6) . .
Mo10 O47 Mo10 152.6(5) . 7_575
Te3 O48 Mo11 121.6(3) . .
Te3 O48 Mo10 119.7(3) . .
Mo11 O48 Mo10 95.2(2) . .
C9 O51 Mo11 128.7(6) . .
Mo11 O52 Mo12 146.4(3) . 7_575
C20 O55 Mo12 131.6(6) . .
Mo12 O56 Mo12 117.8(5) 7_575 .
Te3 O57 Mo12 124.9(2) . 7_575
Te3 O57 Mo12 124.9(2) . .
Mo12 O57 Mo12 97.1(3) 7_575 .
C6 C1 C2 119.3(8) . .
C6 C1 C7 120.7(7) . .
C2 C1 C7 119.8(7) . .
C3 C2 C1 119.5(7) . .
C3 C2 H2C 120.2 . .
C1 C2 H2C 120.2 . .
C4 C3 C2 120.5(8) . .
C4 C3 C8 121.3(8) . .
C2 C3 C8 117.8(7) . .
C3 C4 C5 120.1(8) . .
C3 C4 H4C 120.0 . .
C5 C4 H4C 120.0 . .
C6 C5 C4 120.0(7) . .
C6 C5 C9 119.1(7) . .
C4 C5 C9 120.7(7) . .
C5 C6 C1 120.5(7) . .
C5 C6 H6C 119.7 . .
C1 C6 H6C 119.7 . .
O10 C7 O4 125.7(8) . .
O10 C7 C1 117.3(7) . .
O4 C7 C1 117.0(6) . .
O37 C8 O42 124.9(8) . .
O37 C8 C3 118.7(8) . .
O42 C8 C3 116.3(8) . .
O51 C9 O46 124.6(8) . .
O51 C9 C5 118.6(7) . .
O46 C9 C5 116.7(7) . .
O19 C10 O14 124.3(7) . .
O19 C10 C11 118.3(7) . .
O14 C10 C11 117.4(6) . .
C12 C11 C15 119.4(7) . .
C12 C11 C10 119.6(7) . .
C15 C11 C10 120.9(7) . .
C11 C12 C13 120.3(8) . .
C11 C12 H12B 119.8 . .
C13 C12 H12B 119.8 . .
C12 C13 C12 119.5(10) . 7_575
C12 C13 C14 120.2(5) . .
C12 C13 C14 120.2(5) 7_575 .
O32 C14 O32 123.3(11) 7_575 .
O32 C14 C13 118.4(6) 7_575 .
O32 C14 C13 118.4(6) . .
C11 C15 C11 120.8(10) . 7_575
C11 C15 H15C 119.6 . .
C11 C15 H15C 119.6 7_575 .
O23 C16 O27 125.3(7) . .
O23 C16 C17 117.8(7) . .
O27 C16 C17 117.0(7) . .
C21 C17 C18 119.3(8) . .
C21 C17 C16 120.9(7) . .
C18 C17 C16 119.7(7) . .
C19 C18 C17 119.9(8) . .
C19 C18 H18C 120.1 . .
C17 C18 H18C 120.1 . .
C18 C19 C18 120.9(11) 7_575 .
C18 C19 C20 119.4(5) 7_575 .
C18 C19 C20 119.4(5) . .
O55 C20 O55 123.2(11) 7_575 .
O55 C20 C19 118.4(5) 7_575 .
O55 C20 C19 118.4(6) . .
C17 C21 C17 120.6(10) . 7_575
C17 C21 H21C 119.7 . .
C17 C21 H21C 119.7 7_575 .
N2 C22 N3 120.2(11) . .
N2 C22 N1 121.0(11) . .
N3 C22 N1 118.8(11) . .
N11 C23 N11 122.1(16) . 7_575
N11 C23 N10 118.9(8) . .
N11 C23 N10 118.9(8) 7_575 .
N8 C24 N9 120.8(11) . .
N8 C24 N7 119.3(11) . .
N9 C24 N7 119.9(11) . .
N13 C25 N13 124.7(18) . 7_575
N13 C25 N12 117.6(9) . .
N13 C25 N12 117.6(9) 7_575 .
N6 C26 N4 118.9(14) . .
N6 C26 N5 124.0(15) . .
N4 C26 N5 115.9(14) . .
N15 C27 N14 114(2) . .
N15 C27 N16 132(2) . .
N14 C27 N16 114.4(19) . .
N18 C28 N19 126(3) . .
N18 C28 N17 110(2) . .
N19 C28 N17 125(2) . .
N20 C29 N22 121(3) . .
N20 C29 N21 126(2) . .
N22 C29 N21 113(3) . .
N25 C30 N24 122(3) . .
N25 C30 N23 114(3) . .
N24 C30 N23 121(3) . .
N26 C31 N27 132(2) . .
N26 C31 N27 132(2) . 7_575
N27 C31 N27 96(5) . 7_575
N30 C32 N29 114.0(16) . .
N30 C32 N28 127.2(17) . .
N29 C32 N28 118.8(16) . .
N31 C33 N32 123(3) . .
N31 C33 N33 110(3) . .
N32 C33 N33 126(3) . .
C22 N1 H1A 120.8 . .
C22 N1 H1B 119.2 . .
H1A N1 H1B 120.0 . .
C22 N2 H2A 119.7 . .
C22 N2 H2B 120.2 . .
H2A N2 H2B 120.0 . .
C22 N3 H3A 119.7 . .
C22 N3 H3B 120.3 . .
H3A N3 H3B 120.0 . .
C26 N4 H4A 120.1 . .
C26 N4 H4B 119.9 . .
H4A N4 H4B 120.0 . .
C26 N5 H5A 120.6 . .
C26 N5 H5B 119.4 . .
H5A N5 H5B 120.0 . .
C26 N6 H6A 119.8 . .
C26 N6 H6B 120.2 . .
H6A N6 H6B 120.0 . .
C24 N7 H7A 119.7 . .
C24 N7 H7B 120.3 . .
H7A N7 H7B 120.0 . .
C24 N8 H8A 120.6 . .
C24 N8 H8B 119.4 . .
H8A N8 H8B 120.0 . .
C24 N9 H9A 119.9 . .
C24 N9 H9B 120.1 . .
H9A N9 H9B 120.0 . .
C23 N10 H10A 120.0 . .
C23 N11 H11A 119.6 . .
C23 N11 H11B 120.4 . .
H11A N11 H11B 120.0 . .
C25 N12 H12A 120.0 . .
C25 N13 H13A 121.2 . .
C25 N13 H13B 118.8 . .
H13A N13 H13B 120.0 . .
C27 N14 H14A 119.5 . .
C27 N14 H14B 120.5 . .
H14A N14 H14B 120.0 . .
C27 N15 H15A 120.8 . .
C27 N15 H15B 119.2 . .
H15A N15 H15B 120.0 . .
C27 N16 H16A 119.2 . .
C27 N16 H16B 120.8 . .
H16A N16 H16B 120.0 . .
C28 N17 H17A 119.7 . .
C28 N17 H17B 120.3 . .
H17A N17 H17B 120.0 . .
C28 N18 H18A 121.4 . .
C28 N18 H18B 118.6 . .
H18A N18 H18B 120.0 . .
C28 N19 H19A 120.7 . .
C28 N19 H19B 119.3 . .
H19A N19 H19B 120.0 . .
C29 N21 H21A 120.7 . .
C29 N21 H21B 119.2 . .
H21A N21 H21B 120.0 . .
C29 N22 H22A 120.0 . .
C29 N22 H22B 120.0 . .
H22A N22 H22B 120.0 . .
C30 N23 H23A 120.6 . .
C30 N23 H23B 119.4 . .
H23A N23 H23B 120.0 . .
C30 N24 H24A 119.0 . .
C30 N24 H24B 120.9 . .
H24A N24 H24B 120.0 . .
C30 N25 H25A 119.9 . .
C30 N25 H25B 120.1 . .
H25A N25 H25B 120.0 . .
C31 N26 H26A 120.0 . .
C31 N27 H27A 124.0 . .
C31 N27 H27B 116.0 . .
H27A N27 H27B 120.0 . .
C32 N28 H28A 119.6 . .
C32 N28 H28B 120.4 . .
H28A N28 H28B 120.0 . .
C32 N29 H29A 119.4 . .
C32 N29 H29B 120.5 . .
H29A N29 H29B 120.0 . .
C32 N30 H30A 119.9 . .
C32 N30 H30B 120.1 . .
H30A N30 H30B 120.0 . .
C33 N31 H31A 108.7 . .
C33 N31 H31B 126.8 . .
H31A N31 H31B 120.0 . .
C33 N32 H32A 103.4 . .
C33 N32 H32B 136.5 . .
H32A N32 H32B 120.0 . .
C33 N33 H33A 100.8 . .
C33 N33 H33B 138.8 . .
H33A N33 H33B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 O6 1.861(5) .
Te1 O24 1.862(5) .
Te1 O15 1.866(5) .
Te2 O33 1.857(8) .
Te2 O38 1.859(5) .
Te2 O38 1.859(5) 7_575
Te3 O48 1.870(5) .
Te3 O48 1.870(5) 7_575
Te3 O57 1.879(8) .
Mo1 O2 1.706(6) .
Mo1 O1 1.715(6) .
Mo1 O5 1.915(5) .
Mo1 O3 1.927(5) .
Mo1 O6 2.221(5) .
Mo1 O4 2.271(6) .
Mo2 O8 1.703(6) .
Mo2 O7 1.722(6) .
Mo2 O9 1.927(5) .
Mo2 O3 1.931(5) .
Mo2 O6 2.222(5) .
Mo2 O10 2.269(5) .
Mo3 O12 1.704(6) .
Mo3 O11 1.720(6) .
Mo3 O9 1.898(5) .
Mo3 O13 1.932(5) .
Mo3 O15 2.256(5) .
Mo3 O14 2.261(5) .
Mo4 O16 1.709(6) .
Mo4 O17 1.713(6) .
Mo4 O18 1.892(5) .
Mo4 O13 1.955(5) .
Mo4 O15 2.226(5) .
Mo4 O19 2.288(5) .
Mo5 O20 1.703(6) .
Mo5 O21 1.708(6) .
Mo5 O18 1.923(5) .
Mo5 O22 1.943(6) .
Mo5 O24 2.225(5) .
Mo5 O23 2.310(6) .
Mo6 O26 1.707(6) .
Mo6 O25 1.716(6) .
Mo6 O5 1.913(5) .
Mo6 O22 1.927(6) .
Mo6 O24 2.241(5) .
Mo6 O27 2.277(6) .
Mo7 O28 1.685(7) .
Mo7 O29 1.703(7) .
Mo7 O31 1.917(6) .
Mo7 O30 1.929(5) .
Mo7 O33 2.230(6) .
Mo7 O32 2.278(6) .
Mo8 O35 1.697(7) .
Mo8 O34 1.707(7) .
Mo8 O31 1.893(6) 7_575
Mo8 O36 1.940(7) .
Mo8 O37 2.270(6) .
Mo8 O38 2.280(6) .
Mo9 O39 1.706(7) .
Mo9 O40 1.716(8) .
Mo9 O41 1.897(2) .
Mo9 O36 1.927(7) .
Mo9 O38 2.245(6) .
Mo9 O42 2.278(6) .
Mo10 O43 1.704(7) .
Mo10 O44 1.715(7) .
Mo10 O47 1.899(2) .
Mo10 O45 1.933(6) .
Mo10 O46 2.266(6) .
Mo10 O48 2.279(6) .
Mo11 O50 1.701(6) .
Mo11 O49 1.702(6) .
Mo11 O52 1.908(6) .
Mo11 O45 1.936(7) .
Mo11 O48 2.261(6) .
Mo11 O51 2.268(6) .
Mo12 O53 1.703(6) .
Mo12 O54 1.723(7) .
Mo12 O52 1.915(6) 7_575
Mo12 O56 1.936(5) .
Mo12 O57 2.212(6) .
Mo12 O55 2.280(6) .
O4 C7 1.253(9) .
O10 C7 1.245(9) .
O14 C10 1.270(9) .
O19 C10 1.255(9) .
O23 C16 1.249(9) .
O27 C16 1.261(9) .
O30 Mo7 1.929(5) 7_575
O31 Mo8 1.893(6) 7_575
O32 C14 1.274(8) .
O33 Mo7 2.230(6) 7_575
O37 C8 1.239(11) .
O41 Mo9 1.897(2) 7_575
O42 C8 1.264(11) .
O46 C9 1.272(10) .
O47 Mo10 1.899(2) 7_575
O51 C9 1.253(10) .
O52 Mo12 1.915(6) 7_575
O55 C20 1.272(8) .
O56 Mo12 1.936(5) 7_575
O57 Mo12 2.212(6) 7_575
C1 C6 1.377(10) .
C1 C2 1.392(11) .
C1 C7 1.495(11) .
C2 C3 1.376(11) .
C2 H2C 0.9300 .
C3 C4 1.364(11) .
C3 C8 1.517(11) .
C4 C5 1.377(11) .
C4 H4C 0.9300 .
C5 C6 1.366(11) .
C5 C9 1.506(11) .
C6 H6C 0.9300 .
C10 C11 1.490(10) .
C11 C12 1.372(10) .
C11 C15 1.379(9) .
C12 C13 1.383(9) .
C12 H12B 0.9300 .
C13 C12 1.383(9) 7_575
C13 C14 1.477(17) .
C14 O32 1.274(8) 7_575
C15 C11 1.379(9) 7_575
C15 H15C 0.9300 .
C16 C17 1.507(11) .
C17 C21 1.384(9) .
C17 C18 1.388(11) .
C18 C19 1.372(10) .
C18 H18C 0.9300 .
C19 C18 1.372(10) 7_575
C19 C20 1.495(16) .
C20 O55 1.272(8) 7_575
C21 C17 1.384(9) 7_575
C21 H21C 0.9300 .
C22 N2 1.273(13) .
C22 N3 1.316(13) .
C22 N1 1.349(14) .
C23 N11 1.275(12) .
C23 N11 1.275(12) 7_575
C23 N10 1.38(2) .
C24 N8 1.300(13) .
C24 N9 1.326(14) .
C24 N7 1.349(14) .
C25 N13 1.318(13) .
C25 N13 1.318(13) 7_575
C25 N12 1.35(2) .
C26 N6 1.312(17) .
C26 N4 1.348(16) .
C26 N5 1.376(17) .
C27 N15 1.27(2) .
C27 N14 1.37(2) .
C27 N16 1.38(2) .
C28 N18 1.24(3) .
C28 N19 1.33(3) .
C28 N17 1.43(3) .
C29 N20 1.25(3) .
C29 N22 1.32(3) .
C29 N21 1.40(3) .
C30 N25 1.31(3) .
C30 N24 1.36(3) .
C30 N23 1.37(3) .
C31 N26 1.35(6) .
C31 N27 1.40(5) .
C31 N27 1.40(5) 7_575
C32 N30 1.224(17) .
C32 N29 1.297(17) .
C32 N28 1.320(17) .
C33 N31 1.411(10) .
C33 N32 1.416(10) .
C33 N33 1.418(10) .
N1 H1A 0.9002 .
N1 H1B 0.9000 .
N2 H2A 0.9001 .
N2 H2B 0.8999 .
N3 H3A 0.8999 .
N3 H3B 0.9001 .
N4 H4A 0.9002 .
N4 H4B 0.9000 .
N5 H5A 0.9000 .
N5 H5B 0.8996 .
N6 H6A 0.8999 .
N6 H6B 0.9000 .
N7 H7A 0.9000 .
N7 H7B 0.9002 .
N8 H8A 0.8999 .
N8 H8B 0.9000 .
N9 H9A 0.8998 .
N9 H9B 0.8999 .
N10 H10A 0.8992 .
N11 H11A 0.8999 .
N11 H11B 0.9000 .
N12 H12A 0.9000 .
N13 H13A 0.9000 .
N13 H13B 0.9000 .
N14 H14A 0.9002 .
N14 H14B 0.9000 .
N15 H15A 0.9001 .
N15 H15B 0.8999 .
N16 H16A 0.8998 .
N16 H16B 0.9001 .
N17 H17A 0.8999 .
N17 H17B 0.9000 .
N18 H18A 0.9002 .
N18 H18B 0.9000 .
N19 H19A 0.9000 .
N19 H19B 0.8999 .
N21 H21A 0.9002 .
N21 H21B 0.9001 .
N22 H22A 0.8996 .
N22 H22B 0.9001 .
N23 H23A 0.9002 .
N23 H23B 0.8999 .
N24 H24A 0.8998 .
N24 H24B 0.9002 .
N25 H25A 0.9000 .
N25 H25B 0.8999 .
N26 H26A 0.8986 .
N27 H27A 0.8999 .
N27 H27B 0.9000 .
N28 H28A 0.9002 .
N28 H28B 0.9000 .
N29 H29A 0.9000 .
N29 H29B 0.8999 .
N30 H30A 0.8999 .
N30 H30B 0.9000 .
N31 H31A 0.8999 .
N31 H31B 0.9000 .
N32 H32A 0.8999 .
N32 H32B 0.9000 .
N33 H33A 0.9001 .
N33 H33B 0.9000 .
