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#$Date: 2025-08-18 17:33:07 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301779 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/39/1543974.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_1543974
loop_
_publ_author_name
'Hai-Juan Du'
'Li-Wei Mi'
'Zhong-Cheng Yue'
'Yun-Yin Niu'
'Hong-Wei Hou'
_publ_section_title
;
 Templated fabrication, isomer recognition of series of
 1,1'-(alkane-1,omega-diyl)-bis(3-methylimidazolium)-induced
 polyoxometalates (omega = 1-11)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              418
_journal_page_last               426
_journal_paper_doi               10.1016/j.ica.2013.09.050
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C34 H60 Mo8 N8 O26'
_chemical_formula_weight         1764.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.357(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2425(5)
_cell_length_b                   14.9094(3)
_cell_length_c                   20.0859(5)
_cell_measurement_temperature    291(2)
_cell_volume                     5500.1(2)
_computing_data_collection       'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24030
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  0.7086
_exptl_absorpt_correction_T_min  0.7086
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         11244
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0328
_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)+(0.0375P)²+5.4084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                9099
_reflns_number_total             11244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-418-426-9.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.050' was changed to
'10.1016/j.ica.2013.09.050'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1543974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.48478(3) 0.22500(3) 0.56635(2) 0.05754(13) Uani 1 1 d . . .
Mo2 Mo 0.62208(2) 0.08815(3) 0.59232(2) 0.04483(11) Uani 1 1 d . . .
Mo3 Mo 0.516031(19) -0.08096(2) 0.569366(17) 0.03225(9) Uani 1 1 d . . .
Mo4 Mo 0.37830(2) 0.05039(3) 0.54606(2) 0.04264(11) Uani 1 1 d . . .
Mo5 Mo 0.910371(18) 0.54206(2) 0.457715(17) 0.02883(9) Uani 1 1 d . . .
Mo6 Mo 0.93264(2) 0.42700(2) 0.598355(18) 0.03529(9) Uani 1 1 d . . .
Mo7 Mo 0.99019(2) 0.26034(2) 0.524704(19) 0.04000(10) Uani 1 1 d . . .
Mo8 Mo 0.96905(2) 0.37906(2) 0.383952(17) 0.03390(9) Uani 1 1 d . . .
O1 O 0.4718(3) 0.3351(3) 0.5461(2) 0.0901(14) Uani 1 1 d . . .
O2 O 0.58468(19) 0.2053(2) 0.57021(17) 0.0564(9) Uani 1 1 d . . .
O3 O 0.71072(18) 0.1001(3) 0.5946(2) 0.0710(11) Uani 1 1 d . . .
O4 O 0.61214(14) -0.0424(2) 0.56985(14) 0.0390(7) Uani 1 1 d . . .
O5 O 0.52379(17) -0.1926(2) 0.54727(16) 0.0457(7) Uani 1 1 d . . .
O6 O 0.41044(15) -0.07304(19) 0.52959(15) 0.0368(7) Uani 1 1 d . . .
O7 O 0.28689(17) 0.0379(3) 0.51121(18) 0.0649(10) Uani 1 1 d . . .
O8 O 0.38918(18) 0.1745(2) 0.53352(17) 0.0563(9) Uani 1 1 d . . .
O9 O 0.4963(3) 0.2177(3) 0.6531(2) 0.0805(12) Uani 1 1 d . . .
O10 O 0.62515(19) 0.0802(2) 0.67779(17) 0.0623(10) Uani 1 1 d . . .
O11 O 0.52391(16) -0.0840(2) 0.65548(15) 0.0460(8) Uani 1 1 d . . .
O12 O 0.39395(18) 0.0419(2) 0.63341(16) 0.0541(9) Uani 1 1 d . . .
O13 O 0.49956(14) 0.06046(18) 0.55158(14) 0.0339(6) Uani 1 1 d . . .
O14 O 0.90330(15) 0.65694(19) 0.44067(14) 0.0396(7) Uani 1 1 d . . .
O15 O 0.92113(14) 0.54905(18) 0.55668(13) 0.0340(6) Uani 1 1 d . . .
O16 O 0.9382(2) 0.4507(2) 0.68255(16) 0.0559(9) Uani 1 1 d . . .
O17 O 0.98463(17) 0.31727(18) 0.60880(14) 0.0410(7) Uani 1 1 d . . .
O18 O 1.0359(2) 0.1638(2) 0.55320(17) 0.0608(10) Uani 1 1 d . . .
O19 O 1.01194(18) 0.27829(18) 0.43763(14) 0.0439(7) Uani 1 1 d . . .
O20 O 1.00338(19) 0.3683(2) 0.31522(15) 0.0501(8) Uani 1 1 d . . .
O21 O 0.95052(14) 0.51070(17) 0.38209(12) 0.0295(6) Uani 1 1 d . . .
O22 O 0.82427(15) 0.5033(2) 0.42535(15) 0.0459(8) Uani 1 1 d . . .
O23 O 0.84606(18) 0.3918(2) 0.56161(19) 0.0597(9) Uani 1 1 d . . .
O24 O 0.90196(19) 0.2280(2) 0.49169(17) 0.0561(9) Uani 1 1 d . . .
O25 O 0.88107(17) 0.3463(2) 0.35176(16) 0.0511(8) Uani 1 1 d . . .
O26 O 0.96470(14) 0.41735(16) 0.49419(13) 0.0295(6) Uani 1 1 d . . .
N1 N 0.4995(2) 0.3808(3) 0.3275(2) 0.0612(12) Uani 1 1 d . . .
N2 N 0.5855(2) 0.4773(3) 0.3373(2) 0.0544(10) Uani 1 1 d . . .
N3 N 1.0078(2) 1.0284(3) 0.36614(18) 0.0471(10) Uani 1 1 d . . .
N4 N 1.0831(2) 0.9207(3) 0.36579(19) 0.0468(10) Uani 1 1 d . . .
N5 N 0.1755(2) 0.0877(3) 0.29060(19) 0.0445(9) Uani 1 1 d . A .
N6 N 0.1668(2) 0.1800(3) 0.3698(2) 0.0575(11) Uani 1 1 d D . .
C1 C 0.4403(3) 0.3175(4) 0.2957(3) 0.087(2) Uani 1 1 d . . .
H1A H 0.4322 0.3157 0.2462 0.131 Uiso 1 1 calc R . .
H1B H 0.3966 0.3367 0.3053 0.131 Uiso 1 1 calc R . .
H1C H 0.4534 0.2588 0.3150 0.131 Uiso 1 1 calc R . .
C2 C 0.5349(3) 0.4290(3) 0.2930(3) 0.0565(13) Uani 1 1 d . . .
H2 H 0.5255 0.4290 0.2448 0.068 Uiso 1 1 calc R . .
C3 C 0.5269(4) 0.3998(5) 0.3965(3) 0.084(2) Uani 1 1 d . . .
H3 H 0.5116 0.3759 0.4326 0.101 Uiso 1 1 calc R . .
C4 C 0.5803(4) 0.4600(5) 0.4023(3) 0.087(2) Uani 1 1 d . . .
H4 H 0.6089 0.4855 0.4437 0.104 Uiso 1 1 calc R . .
C5 C 0.6421(3) 0.5321(3) 0.3204(3) 0.0565(13) Uani 1 1 d . . .
H5A H 0.6321 0.5336 0.2701 0.068 Uiso 1 1 calc R . .
H5B H 0.6890 0.5032 0.3399 0.068 Uiso 1 1 calc R . .
C6 C 0.6467(3) 0.6258(3) 0.3469(3) 0.0530(12) Uani 1 1 d . . .
H6A H 0.6597 0.6253 0.3975 0.064 Uiso 1 1 calc R . .
H6B H 0.5997 0.6549 0.3290 0.064 Uiso 1 1 calc R . .
C7 C 0.7037(3) 0.6779(3) 0.3240(3) 0.0475(11) Uani 1 1 d . . .
H7A H 0.7487 0.6439 0.3373 0.057 Uiso 1 1 calc R . .
H7B H 0.6877 0.6822 0.2735 0.057 Uiso 1 1 calc R . .
C8 C 0.7192(3) 0.7717(3) 0.3540(3) 0.0483(11) Uani 1 1 d . . .
H8A H 0.7382 0.7678 0.4044 0.058 Uiso 1 1 calc R . .
H8B H 0.6741 0.8054 0.3426 0.058 Uiso 1 1 calc R . .
C9 C 0.7735(3) 0.8215(3) 0.3262(3) 0.0496(12) Uani 1 1 d . . .
H9A H 0.7534 0.8272 0.2760 0.060 Uiso 1 1 calc R . .
H9B H 0.8175 0.7859 0.3354 0.060 Uiso 1 1 calc R . .
C10 C 0.7937(3) 0.9146(3) 0.3571(3) 0.0521(12) Uani 1 1 d . . .
H10A H 0.7505 0.9521 0.3452 0.062 Uiso 1 1 calc R . .
H10B H 0.8114 0.9100 0.4076 0.062 Uiso 1 1 calc R . .
C11 C 0.8514(3) 0.9585(3) 0.3310(2) 0.0462(11) Uani 1 1 d . . .
H11A H 0.8311 0.9699 0.2814 0.055 Uiso 1 1 calc R . .
H11B H 0.8916 0.9170 0.3371 0.055 Uiso 1 1 calc R . .
C12 C 0.8807(3) 1.0461(3) 0.3673(3) 0.0557(13) Uani 1 1 d . . .
H12A H 0.8413 1.0894 0.3576 0.067 Uiso 1 1 calc R . .
H12B H 0.8969 1.0359 0.4172 0.067 Uiso 1 1 calc R . .
C13 C 0.9431(3) 1.0860(3) 0.3456(3) 0.0555(13) Uani 1 1 d . . .
H13A H 0.9280 1.0941 0.2954 0.067 Uiso 1 1 calc R . .
H13B H 0.9552 1.1445 0.3671 0.067 Uiso 1 1 calc R . .
C14 C 1.0603(3) 1.0277(4) 0.4303(3) 0.0647(16) Uani 1 1 d . . .
H14 H 1.0630 1.0666 0.4672 0.078 Uiso 1 1 calc R . .
C15 C 1.1064(3) 0.9612(4) 0.4297(3) 0.0643(15) Uani 1 1 d . . .
H15 H 1.1471 0.9453 0.4662 0.077 Uiso 1 1 calc R . .
C16 C 1.0235(3) 0.9626(3) 0.3288(2) 0.0456(11) Uani 1 1 d . . .
H16 H 0.9967 0.9480 0.2834 0.055 Uiso 1 1 calc R . .
C17 C 1.1151(3) 0.8416(4) 0.3444(3) 0.0581(13) Uani 1 1 d . . .
H17A H 1.0915 0.8298 0.2959 0.087 Uiso 1 1 calc R . .
H17B H 1.1088 0.7910 0.3716 0.087 Uiso 1 1 calc R . .
H17C H 1.1661 0.8516 0.3516 0.087 Uiso 1 1 calc R . .
C18 C 0.1990(3) 0.0117(3) 0.2569(3) 0.0565(13) Uani 1 1 d . . .
H18A H 0.2477 -0.0049 0.2831 0.085 Uiso 1 1 calc R . .
H18B H 0.1979 0.0281 0.2104 0.085 Uiso 1 1 calc R . .
H18C H 0.1669 -0.0382 0.2551 0.085 Uiso 1 1 calc R . .
C19 C 0.2033(3) 0.1109(3) 0.3568(2) 0.0529(12) Uani 1 1 d . A .
H19 H 0.2423 0.0829 0.3889 0.063 Uiso 1 1 calc R . .
C20 C 0.1191(3) 0.1440(4) 0.2606(3) 0.0565(13) Uani 1 1 d . . .
H20 H 0.0898 0.1425 0.2145 0.068 Uiso 1 1 calc R A .
C21 C 0.1135(3) 0.2017(4) 0.3095(3) 0.0637(14) Uani 1 1 d . A .
H21 H 0.0799 0.2480 0.3037 0.076 Uiso 1 1 calc R . .
C22 C 0.1715(6) 0.2358(7) 0.4334(5) 0.062(3) Uani 0.50 1 d PDU A 1
H22A H 0.1277 0.2718 0.4246 0.074 Uiso 0.50 1 calc PR A 1
H22B H 0.1732 0.1961 0.4721 0.074 Uiso 0.50 1 calc PR A 1
C23 C 0.2362(6) 0.2966(8) 0.4539(7) 0.065(3) Uani 0.50 1 d PDU A 1
H23A H 0.2380 0.3278 0.4968 0.078 Uiso 0.50 1 calc PR A 1
H23B H 0.2806 0.2619 0.4618 0.078 Uiso 0.50 1 calc PR A 1
C24 C 0.2301(7) 0.3623(8) 0.3971(6) 0.078(3) Uani 0.50 1 d PDU A 1
H24A H 0.1869 0.3989 0.3902 0.094 Uiso 0.50 1 calc PR A 1
H24B H 0.2272 0.3315 0.3537 0.094 Uiso 0.50 1 calc PR A 1
C25 C 0.2975(11) 0.4193(14) 0.4193(11) 0.160(5) Uani 0.50 1 d PDU A 1
H25A H 0.3020 0.4475 0.4640 0.193 Uiso 0.50 1 calc PR A 1
H25B H 0.3406 0.3834 0.4234 0.193 Uiso 0.50 1 calc PR A 1
C26 C 0.2883(11) 0.4885(14) 0.3635(12) 0.190(5) Uani 0.50 1 d PDU A 1
H26A H 0.2857 0.4604 0.3193 0.228 Uiso 0.50 1 calc PR A 1
H26B H 0.2441 0.5227 0.3581 0.228 Uiso 0.50 1 calc PR A 1
C27 C 0.3524(12) 0.5469(12) 0.3864(10) 0.195(8) Uani 0.50 1 d PDU A 1
H27A H 0.3881 0.5213 0.4267 0.233 Uiso 0.50 1 calc PR A 1
H27B H 0.3387 0.6056 0.3990 0.233 Uiso 0.50 1 calc PR A 1
C28 C 0.3837(14) 0.5544(14) 0.3262(15) 0.325(15) Uani 0.50 1 d PDU A 1
H28A H 0.4363 0.5597 0.3431 0.390 Uiso 0.50 1 calc PR A 1
H28B H 0.3713 0.5019 0.2964 0.390 Uiso 0.50 1 calc PR A 1
C29 C 0.3522(13) 0.6336(18) 0.2885(13) 0.230(9) Uani 0.50 1 d PDU A 1
H29A H 0.3498 0.6808 0.3210 0.276 Uiso 0.50 1 calc PR A 1
H29B H 0.3030 0.6208 0.2595 0.276 Uiso 0.50 1 calc PR A 1
C30 C 0.3977(9) 0.6642(12) 0.2436(8) 0.142(5) Uani 0.50 1 d PDU A 1
H30A H 0.4140 0.6121 0.2234 0.170 Uiso 0.50 1 calc PR A 1
H30B H 0.4405 0.6950 0.2725 0.170 Uiso 0.50 1 calc PR A 1
N7 N 0.3557(8) 0.7274(8) 0.1844(6) 0.089(3) Uani 0.50 1 d PGDU A 1
C31 C 0.2990(8) 0.7817(8) 0.1829(5) 0.083(4) Uani 0.50 1 d PGU A 1
H31 H 0.2853 0.8003 0.2214 0.099 Uiso 0.50 1 calc PR A 1
C32 C 0.2658(6) 0.8041(8) 0.1158(6) 0.103(4) Uani 0.50 1 d PGU A 1
H32 H 0.2252 0.8409 0.1000 0.124 Uiso 0.50 1 calc PR A 1
N8 N 0.3019(7) 0.7638(7) 0.0758(5) 0.064(3) Uani 0.50 1 d PGDU A 1
C33 C 0.3574(7) 0.7164(7) 0.1182(7) 0.111(5) Uani 0.50 1 d PGU A 1
H33 H 0.3910 0.6821 0.1043 0.133 Uiso 0.50 1 calc PR A 1
C34 C 0.2806(11) 0.7778(11) -0.0003(6) 0.100(4) Uani 0.50 1 d PDU A 1
H34A H 0.3168 0.7522 -0.0187 0.150 Uiso 0.50 1 calc PR A 1
H34B H 0.2766 0.8409 -0.0102 0.150 Uiso 0.50 1 calc PR A 1
H34C H 0.2345 0.7494 -0.0216 0.150 Uiso 0.50 1 calc PR A 1
C22' C 0.1954(7) 0.2200(7) 0.4413(5) 0.062(3) Uani 0.50 1 d PD A 2
H22C H 0.1603 0.2108 0.4667 0.074 Uiso 0.50 1 calc PR A 2
H22D H 0.2403 0.1901 0.4667 0.074 Uiso 0.50 1 calc PR A 2
C23' C 0.2090(6) 0.3171(7) 0.4368(8) 0.065(3) Uani 0.50 1 d PD A 2
H23C H 0.1680 0.3449 0.4028 0.078 Uiso 0.50 1 calc PR A 2
H23D H 0.2149 0.3452 0.4817 0.078 Uiso 0.50 1 calc PR A 2
C24' C 0.2767(6) 0.3299(7) 0.4156(7) 0.078(3) Uani 0.50 1 d PD A 2
H24C H 0.3155 0.2907 0.4417 0.094 Uiso 0.50 1 calc PR A 2
H24D H 0.2676 0.3190 0.3661 0.094 Uiso 0.50 1 calc PR A 2
C25' C 0.2953(12) 0.4273(10) 0.4334(9) 0.160(5) Uani 0.50 1 d PD A 2
H25C H 0.2590 0.4542 0.4519 0.193 Uiso 0.50 1 calc PR A 2
H25D H 0.3423 0.4318 0.4685 0.193 Uiso 0.50 1 calc PR A 2
C26' C 0.2970(16) 0.4741(9) 0.3702(11) 0.190(5) Uani 0.50 1 d PD A 2
H26C H 0.2527 0.4626 0.3327 0.228 Uiso 0.50 1 calc PR A 2
H26D H 0.3382 0.4544 0.3557 0.228 Uiso 0.50 1 calc PR A 2
C27' C 0.3034(14) 0.5714(9) 0.3881(10) 0.195(8) Uani 0.50 1 d PD A 2
H27C H 0.3531 0.5919 0.3960 0.233 Uiso 0.50 1 calc PR A 2
H27D H 0.2890 0.5828 0.4296 0.233 Uiso 0.50 1 calc PR A 2
C28' C 0.2531(11) 0.6172(15) 0.3262(17) 0.325(15) Uani 0.50 1 d PD A 2
H28C H 0.2199 0.5745 0.2966 0.390 Uiso 0.50 1 calc PR A 2
H28D H 0.2250 0.6632 0.3407 0.390 Uiso 0.50 1 calc PR A 2
C29' C 0.3001(14) 0.6567(17) 0.2897(13) 0.230(9) Uani 0.50 1 d PD A 2
H29C H 0.3035 0.6178 0.2520 0.276 Uiso 0.50 1 calc PR A 2
H29D H 0.3487 0.6657 0.3214 0.276 Uiso 0.50 1 calc PR A 2
C30' C 0.2662(10) 0.7460(11) 0.2610(8) 0.142(5) Uani 0.50 1 d PD A 2
H30C H 0.2134 0.7445 0.2473 0.170 Uiso 0.50 1 calc PR A 2
H30D H 0.2842 0.7952 0.2931 0.170 Uiso 0.50 1 calc PR A 2
N7' N 0.2956(8) 0.7485(7) 0.1987(5) 0.089(3) Uani 0.50 1 d PGD A 2
C31' C 0.3536(7) 0.6997(9) 0.1955(6) 0.083(4) Uani 0.50 1 d PG A 2
H31B H 0.3895 0.6763 0.2333 0.099 Uiso 0.50 1 calc PR A 2
C32' C 0.3501(7) 0.6907(8) 0.1277(6) 0.103(4) Uani 0.50 1 d PG A 2
H32B H 0.3834 0.6601 0.1107 0.124 Uiso 0.50 1 calc PR A 2
N8' N 0.2900(7) 0.7340(8) 0.0890(5) 0.064(3) Uani 0.50 1 d PGD A 2
C33' C 0.2563(6) 0.7698(7) 0.1328(6) 0.111(5) Uani 0.50 1 d PG A 2
H33B H 0.2135 0.8031 0.1200 0.133 Uiso 0.50 1 calc PR A 2
C34' C 0.2687(10) 0.7278(11) 0.0118(6) 0.100(4) Uani 0.50 1 d PD A 2
H34D H 0.2294 0.7686 -0.0081 0.150 Uiso 0.50 1 calc PR A 2
H34E H 0.2533 0.6677 -0.0024 0.150 Uiso 0.50 1 calc PR A 2
H34F H 0.3096 0.7430 -0.0041 0.150 Uiso 0.50 1 calc PR A 2
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'
O O 0.0106 0.0060 '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'
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
O9 Mo1 O1 105.9(2) . .
O9 Mo1 O8 98.41(18) . .
O1 Mo1 O8 104.0(2) . .
O9 Mo1 O2 97.28(18) . .
O1 Mo1 O2 103.44(19) . .
O8 Mo1 O2 143.15(13) . .
O9 Mo1 O5 163.84(16) . 3_656
O1 Mo1 O5 90.22(16) . 3_656
O8 Mo1 O5 78.32(12) . 3_656
O2 Mo1 O5 77.41(12) . 3_656
O9 Mo1 O13 94.29(15) . .
O1 Mo1 O13 159.81(16) . .
O8 Mo1 O13 72.79(11) . .
O2 Mo1 O13 72.95(11) . .
O5 Mo1 O13 69.59(9) 3_656 .
O3 Mo2 O10 104.28(17) . .
O3 Mo2 O2 102.56(18) . .
O10 Mo2 O2 101.37(16) . .
O3 Mo2 O4 97.84(16) . .
O10 Mo2 O4 97.60(15) . .
O2 Mo2 O4 147.59(13) . .
O3 Mo2 O13 160.91(15) . .
O10 Mo2 O13 94.01(13) . .
O2 Mo2 O13 78.66(12) . .
O4 Mo2 O13 73.99(10) . .
O3 Mo2 O6 89.51(14) . 3_656
O10 Mo2 O6 164.01(13) . 3_656
O2 Mo2 O6 83.08(12) . 3_656
O4 Mo2 O6 72.12(10) . 3_656
O13 Mo2 O6 71.63(9) . 3_656
O3 Mo2 Mo3 132.83(15) . .
O10 Mo2 Mo3 85.36(12) . .
O2 Mo2 Mo3 120.92(10) . .
O4 Mo2 Mo3 35.09(7) . .
O13 Mo2 Mo3 42.27(7) . .
O6 Mo2 Mo3 79.26(7) 3_656 .
O11 Mo3 O5 104.27(14) . .
O11 Mo3 O4 102.07(13) . .
O5 Mo3 O4 97.53(13) . .
O11 Mo3 O6 100.66(13) . .
O5 Mo3 O6 96.40(13) . .
O4 Mo3 O6 149.43(11) . .
O11 Mo3 O13 99.25(13) . .
O5 Mo3 O13 156.45(12) . .
O4 Mo3 O13 78.60(11) . .
O6 Mo3 O13 77.79(11) . .
O11 Mo3 O13 173.82(12) . 3_656
O5 Mo3 O13 81.75(11) . 3_656
O4 Mo3 O13 78.22(10) . 3_656
O6 Mo3 O13 77.02(10) . 3_656
O13 Mo3 O13 74.71(11) . 3_656
O11 Mo3 Mo2 90.88(11) . .
O5 Mo3 Mo2 133.87(10) . .
O4 Mo3 Mo2 36.35(9) . .
O6 Mo3 Mo2 123.66(8) . .
O13 Mo3 Mo2 45.88(7) . .
O13 Mo3 Mo2 85.78(7) 3_656 .
O11 Mo3 Mo4 89.08(10) . .
O5 Mo3 Mo4 132.46(10) . .
O4 Mo3 Mo4 124.41(9) . .
O6 Mo3 Mo4 36.06(8) . .
O13 Mo3 Mo4 45.81(7) . .
O13 Mo3 Mo4 85.74(6) 3_656 .
Mo2 Mo3 Mo4 90.210(14) . .
O12 Mo4 O7 105.12(16) . .
O12 Mo4 O8 102.67(16) . .
O7 Mo4 O8 101.24(17) . .
O12 Mo4 O6 97.70(14) . .
O7 Mo4 O6 99.46(16) . .
O8 Mo4 O6 145.87(12) . .
O12 Mo4 O13 95.18(13) . .
O7 Mo4 O13 159.24(13) . .
O8 Mo4 O13 77.98(12) . .
O6 Mo4 O13 73.13(10) . .
O12 Mo4 O4 164.27(12) . 3_656
O7 Mo4 O4 87.96(13) . 3_656
O8 Mo4 O4 82.83(12) . 3_656
O6 Mo4 O4 71.09(11) . 3_656
O13 Mo4 O4 71.33(9) . 3_656
O12 Mo4 Mo3 85.37(11) . .
O7 Mo4 Mo3 134.48(14) . .
O8 Mo4 Mo3 119.80(10) . .
O6 Mo4 Mo3 35.07(8) . .
O13 Mo4 Mo3 41.83(7) . .
O4 Mo4 Mo3 79.16(6) 3_656 .
O22 Mo5 O14 104.47(14) . .
O22 Mo5 O15 101.84(13) . .
O14 Mo5 O15 97.28(12) . .
O22 Mo5 O21 100.87(13) . .
O14 Mo5 O21 96.21(12) . .
O15 Mo5 O21 149.68(11) . .
O22 Mo5 O26 99.01(13) . .
O14 Mo5 O26 156.49(12) . .
O15 Mo5 O26 78.75(10) . .
O21 Mo5 O26 78.08(10) . .
O22 Mo5 O26 174.70(13) . 3_766
O14 Mo5 O26 80.83(11) . 3_766
O15 Mo5 O26 77.57(10) . 3_766
O21 Mo5 O26 77.95(10) . 3_766
O26 Mo5 O26 75.69(10) . 3_766
O23 Mo6 O16 105.06(17) . .
O23 Mo6 O17 101.49(16) . .
O16 Mo6 O17 101.25(14) . .
O23 Mo6 O15 97.39(15) . .
O16 Mo6 O15 101.22(14) . .
O17 Mo6 O15 145.62(11) . .
O23 Mo6 O21 164.18(13) . 3_766
O16 Mo6 O21 88.77(13) . 3_766
O17 Mo6 O21 82.87(11) . 3_766
O15 Mo6 O21 71.94(10) . 3_766
O23 Mo6 O26 94.50(13) . .
O16 Mo6 O26 160.24(13) . .
O17 Mo6 O26 77.07(10) . .
O15 Mo6 O26 73.00(10) . .
O21 Mo6 O26 71.47(8) 3_766 .
O18 Mo7 O24 104.39(17) . .
O18 Mo7 O17 103.74(14) . .
O24 Mo7 O17 99.05(15) . .
O18 Mo7 O19 101.10(15) . .
O24 Mo7 O19 98.45(15) . .
O17 Mo7 O19 144.82(12) . .
O18 Mo7 O14 91.57(14) . 3_766
O24 Mo7 O14 164.04(13) . 3_766
O17 Mo7 O14 77.11(11) . 3_766
O19 Mo7 O14 77.70(12) . 3_766
O18 Mo7 O26 161.39(14) . .
O24 Mo7 O26 94.11(13) . .
O17 Mo7 O26 74.72(10) . .
O19 Mo7 O26 73.79(10) . .
O14 Mo7 O26 69.92(9) 3_766 .
O25 Mo8 O20 104.37(16) . .
O25 Mo8 O19 101.85(15) . .
O20 Mo8 O19 100.27(14) . .
O25 Mo8 O21 97.11(13) . .
O20 Mo8 O21 100.82(12) . .
O19 Mo8 O21 147.03(11) . .
O25 Mo8 O26 96.84(13) . .
O20 Mo8 O26 158.63(13) . .
O19 Mo8 O26 77.54(10) . .
O21 Mo8 O26 73.59(9) . .
O25 Mo8 O15 165.75(13) . 3_766
O20 Mo8 O15 86.96(13) . 3_766
O19 Mo8 O15 84.24(12) . 3_766
O21 Mo8 O15 71.91(10) . 3_766
O26 Mo8 O15 71.68(9) . 3_766
Mo2 O2 Mo1 117.17(16) . .
Mo3 O4 Mo2 108.56(13) . .
Mo3 O4 Mo4 109.35(12) . 3_656
Mo2 O4 Mo4 103.82(11) . 3_656
Mo3 O5 Mo1 118.02(14) . 3_656
Mo3 O6 Mo4 108.86(13) . .
Mo3 O6 Mo2 109.97(12) . 3_656
Mo4 O6 Mo2 105.14(12) . 3_656
Mo4 O8 Mo1 118.26(16) . .
Mo3 O13 Mo2 91.86(10) . .
Mo3 O13 Mo4 92.35(10) . .
Mo2 O13 Mo4 161.28(13) . .
Mo3 O13 Mo3 105.29(11) . 3_656
Mo2 O13 Mo3 98.31(10) . 3_656
Mo4 O13 Mo3 98.15(10) . 3_656
Mo3 O13 Mo1 164.08(13) . .
Mo2 O13 Mo1 85.53(9) . .
Mo4 O13 Mo1 85.43(9) . .
Mo3 O13 Mo1 90.63(9) 3_656 .
Mo5 O14 Mo7 117.01(13) . 3_766
Mo5 O15 Mo6 110.31(13) . .
Mo5 O15 Mo8 110.44(12) . 3_766
Mo6 O15 Mo8 103.49(11) . 3_766
Mo6 O17 Mo7 116.72(14) . .
Mo8 O19 Mo7 116.77(15) . .
Mo5 O21 Mo8 109.32(11) . .
Mo5 O21 Mo6 110.79(11) . 3_766
Mo8 O21 Mo6 103.22(11) . 3_766
Mo5 O26 Mo8 92.29(9) . .
Mo5 O26 Mo6 91.16(9) . .
Mo8 O26 Mo6 163.64(12) . .
Mo5 O26 Mo5 104.31(10) . 3_766
Mo8 O26 Mo5 97.49(9) . 3_766
Mo6 O26 Mo5 97.13(9) . 3_766
Mo5 O26 Mo7 163.41(13) . .
Mo8 O26 Mo7 86.65(8) . .
Mo6 O26 Mo7 85.50(8) . .
Mo5 O26 Mo7 92.24(9) 3_766 .
C2 N1 C3 108.6(4) . .
C2 N1 C1 125.2(5) . .
C3 N1 C1 126.3(5) . .
C2 N2 C4 107.0(4) . .
C2 N2 C5 126.3(4) . .
C4 N2 C5 126.5(4) . .
C16 N3 C14 107.2(5) . .
C16 N3 C13 126.4(4) . .
C14 N3 C13 126.2(4) . .
C16 N4 C15 107.8(5) . .
C16 N4 C17 126.2(4) . .
C15 N4 C17 125.9(5) . .
C19 N5 C20 108.3(4) . .
C19 N5 C18 125.4(4) . .
C20 N5 C18 126.2(4) . .
C19 N6 C21 108.2(4) . .
C19 N6 C22 134.5(6) . .
C21 N6 C22 117.3(6) . .
C19 N6 C22' 115.9(6) . .
C21 N6 C22' 135.7(7) . .
C22 N6 C22' 19.1(8) . .
N2 C2 N1 109.6(4) . .
C4 C3 N1 106.4(5) . .
C3 C4 N2 108.4(5) . .
N2 C5 C6 113.9(4) . .
C5 C6 C7 109.9(4) . .
C8 C7 C6 115.1(4) . .
C7 C8 C9 112.5(4) . .
C8 C9 C10 114.6(4) . .
C11 C10 C9 112.2(4) . .
C10 C11 C12 114.3(4) . .
C13 C12 C11 114.4(4) . .
N3 C13 C12 111.6(4) . .
C15 C14 N3 107.6(5) . .
C14 C15 N4 107.7(5) . .
N4 C16 N3 109.8(4) . .
N6 C19 N5 108.9(4) . .
C21 C20 N5 107.5(5) . .
C20 C21 N6 107.1(5) . .
C23 C22 N6 113.8(9) . .
C24 C23 C22 108.7(8) . .
C23 C24 C25 106.4(8) . .
C26 C25 C24 105.6(9) . .
C27 C26 C25 105.9(9) . .
C26 C27 C28 107.0(10) . .
C29 C28 C27 106.1(10) . .
C28 C29 C30 109.6(10) . .
C29 C30 N7 112.5(12) . .
C31 N7 C33 108.0 . .
C31 N7 C30 128.1(11) . .
C33 N7 C30 121.5(11) . .
C32 C31 N7 108.0 . .
C31 C32 N8 108.0 . .
C33 N8 C32 108.0 . .
C33 N8 C34 130.6(11) . .
C32 N8 C34 121.4(11) . .
N8 C33 N7 108.0 . .
C23' C22' N6 110.6(9) . .
C24' C23' C22' 109.2(8) . .
C25' C24' C23' 102.7(8) . .
C26' C25' C24' 108.6(10) . .
C25' C26' C27' 106.2(10) . .
C26' C27' C28' 105.0(9) . .
C29' C28' C27' 105.0(10) . .
C28' C29' C30' 106.6(9) . .
N7' C30' C29' 96.4(11) . .
C31' N7' C33' 108.0 . .
C31' N7' C30' 122.8(10) . .
C33' N7' C30' 125.1(11) . .
C32' C31' N7' 108.0 . .
C31' C32' N8' 108.0 . .
C33' N8' C32' 108.0 . .
C33' N8' C34' 132.0(11) . .
C32' N8' C34' 119.6(11) . .
N8' C33' N7' 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O9 1.693(4) .
Mo1 O1 1.692(4) .
Mo1 O8 1.914(4) .
Mo1 O2 1.923(4) .
Mo1 O5 2.290(3) 3_656
Mo1 O13 2.497(3) .
Mo2 O3 1.702(3) .
Mo2 O10 1.704(3) .
Mo2 O2 1.890(3) .
Mo2 O4 1.994(3) .
Mo2 O13 2.291(3) .
Mo2 O6 2.350(3) 3_656
Mo2 Mo3 3.1894(5) .
Mo3 O11 1.691(3) .
Mo3 O5 1.740(3) .
Mo3 O4 1.934(3) .
Mo3 O6 1.953(3) .
Mo3 O13 2.146(3) .
Mo3 O13 2.377(3) 3_656
Mo3 Mo4 3.2153(5) .
Mo4 O12 1.694(3) .
Mo4 O7 1.698(3) .
Mo4 O8 1.887(3) .
Mo4 O6 2.000(3) .
Mo4 O13 2.308(3) .
Mo4 O4 2.393(3) 3_656
Mo5 O22 1.691(3) .
Mo5 O14 1.744(3) .
Mo5 O15 1.939(3) .
Mo5 O21 1.955(2) .
Mo5 O26 2.152(3) .
Mo5 O26 2.386(3) 3_766
Mo6 O23 1.692(3) .
Mo6 O16 1.700(3) .
Mo6 O17 1.896(3) .
Mo6 O15 1.988(3) .
Mo6 O21 2.355(3) 3_766
Mo6 O26 2.356(2) .
Mo7 O18 1.694(3) .
Mo7 O24 1.698(3) .
Mo7 O17 1.922(3) .
Mo7 O19 1.935(3) .
Mo7 O14 2.314(3) 3_766
Mo7 O26 2.432(2) .
Mo8 O25 1.694(3) .
Mo8 O20 1.706(3) .
Mo8 O19 1.889(3) .
Mo8 O21 1.993(3) .
Mo8 O26 2.312(2) .
Mo8 O15 2.352(3) 3_766
O4 Mo4 2.393(3) 3_656
O5 Mo1 2.290(3) 3_656
O6 Mo2 2.350(3) 3_656
O13 Mo3 2.377(3) 3_656
O14 Mo7 2.314(3) 3_766
O15 Mo8 2.352(3) 3_766
O21 Mo6 2.355(3) 3_766
O26 Mo5 2.386(3) 3_766
N1 C2 1.320(6) .
N1 C3 1.357(7) .
N1 C1 1.470(6) .
N2 C2 1.320(6) .
N2 C4 1.363(6) .
N2 C5 1.479(6) .
N3 C16 1.324(6) .
N3 C14 1.379(6) .
N3 C13 1.466(6) .
N4 C16 1.322(6) .
N4 C15 1.368(6) .
N4 C17 1.454(6) .
N5 C19 1.323(6) .
N5 C20 1.362(6) .
N5 C18 1.460(6) .
N6 C19 1.317(6) .
N6 C21 1.373(7) .
N6 C22 1.504(9) .
N6 C22' 1.500(9) .
C3 C4 1.343(8) .
C5 C6 1.490(7) .
C6 C7 1.522(6) .
C7 C8 1.517(6) .
C8 C9 1.517(6) .
C9 C10 1.523(6) .
C10 C11 1.511(6) .
C11 C12 1.519(6) .
C12 C13 1.515(7) .
C14 C15 1.333(8) .
C20 C21 1.333(7) .
C22 C23 1.496(9) .
C23 C24 1.482(9) .
C24 C25 1.503(10) .
C25 C26 1.494(10) .
C26 C27 1.468(10) .
C27 C28 1.508(10) .
C28 C29 1.437(10) .
C29 C30 1.502(10) .
C30 N7 1.544(9) .
N7 C31 1.3500 .
N7 C33 1.3500 .
C31 C32 1.3500 .
C32 N8 1.3500 .
N8 C33 1.3500 .
N8 C34 1.475(9) .
C22' C23' 1.479(9) .
C23' C24' 1.499(9) .
C24' C25' 1.512(10) .
C25' C26' 1.457(10) .
C26' C27' 1.490(10) .
C27' C28' 1.494(10) .
C28' C29' 1.448(10) .
C29' C30' 1.519(10) .
C30' N7' 1.519(9) .
N7' C31' 1.3500 .
N7' C33' 1.3500 .
C31' C32' 1.3500 .
C32' N8' 1.3500 .
N8' C33' 1.3500 .
N8' C34' 1.484(9) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139049026
