#------------------------------------------------------------------------------
#$Date: 2016-03-05 02:44:23 +0100 (Sat 05 de Mar de 2016) $
#$Revision: 177590 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/54/7055407.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_7055407
loop_
_publ_author_name
'Mikhailov, Maksim A.'
'Brylev, Konstantin A.'
'Virovets, Alexandr V.'
'Gallyamov, Marsel R.'
'Novozhilov, Igor'
'Sokolov, Maxim N.'
_publ_section_title
;
 Complexes of {Mo6I8} with nitrophenolates: synthesis and luminescence
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              1162
_journal_paper_doi               10.1039/C5NJ02246K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety
'C36 H24 I8 Mo6 N6 O18, (C16 H36 N)2, C2 H3 N, H2 O'
_chemical_formula_structural     '(Bu4N)2 (Mo6I8(O2NC6H4O)6) * MeCN * H2O'
_chemical_formula_sum            'C70 H101 I8 Mo6 N9 O19'
_chemical_formula_weight         2963.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-07 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.145(2)
_cell_angle_beta                 99.641(2)
_cell_angle_gamma                104.611(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2810(6)
_cell_length_b                   18.6929(13)
_cell_length_c                   24.7011(16)
_cell_measurement_reflns_used    2832
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.5083
_cell_measurement_theta_min      2.4323
_cell_volume                     4523.7(5)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker ApexII Duo CCD detector'
_diffrn_measurement_method       'combined omega- and phi-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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21341
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.603
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         16798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0547
_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)+(0.0444P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                9728
_reflns_number_total             16798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02246k2.cif
_cod_data_source_block           mxm680
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055407
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.07183(9) 0.95207(6) 0.94923(4) 0.0194(2) Uani 1 1 d . . .
Mo2 Mo 0.15510(9) 1.00311(5) 1.05363(4) 0.0190(2) Uani 1 1 d . . .
Mo3 Mo -0.08662(9) 0.90736(5) 1.02382(4) 0.0194(2) Uani 1 1 d . . .
Mo4 Mo 0.10185(10) 0.42978(7) 0.51513(4) 0.0290(3) Uani 1 1 d . . .
Mo5 Mo 0.12140(10) 0.56527(7) 0.55524(4) 0.0291(3) Uani 1 1 d . . .
Mo6 Mo -0.10879(10) 0.45876(7) 0.55230(4) 0.0297(3) Uani 1 1 d . . .
I1 I 0.14790(7) 0.85607(4) 1.02766(3) 0.02351(18) Uani 1 1 d . . .
I2 I 0.32971(7) 1.05128(4) 0.97746(3) 0.02407(18) Uani 1 1 d . . .
I3 I -0.17982(7) 0.84952(4) 0.91599(3) 0.02484(18) Uani 1 1 d . . .
I4 I -0.00385(7) 0.95746(4) 1.13487(3) 0.02424(18) Uani 1 1 d . . .
I5 I 0.12182(8) 0.45240(5) 0.62858(3) 0.0363(2) Uani 1 1 d . . .
I6 I 0.34791(7) 0.53787(5) 0.51885(3) 0.0363(2) Uani 1 1 d . . .
I7 I -0.09595(8) 0.59801(5) 0.59599(3) 0.0357(2) Uani 1 1 d . . .
I8 I -0.13354(8) 0.31431(5) 0.51272(3) 0.0379(2) Uani 1 1 d . . .
O1 O 0.1399(7) 0.9000(5) 0.8881(3) 0.0290(19) Uani 1 1 d . . .
O2 O 0.3319(7) 1.0118(4) 1.1114(3) 0.0276(19) Uani 1 1 d . . .
O3 O -0.1705(7) 0.8025(4) 1.0510(3) 0.0287(19) Uani 1 1 d . . .
O4 O 0.2229(8) 0.3566(5) 0.5360(3) 0.041(2) Uani 1 1 d . . .
O5 O 0.2502(9) 0.6403(6) 0.6181(3) 0.049(3) Uani 1 1 d . . .
O6 O -0.2192(8) 0.4077(5) 0.6111(3) 0.043(2) Uani 1 1 d . . .
N1 N 0.3863(12) 0.6786(6) 0.8528(4) 0.042(3) Uani 1 1 d . . .
N2 N 0.6558(11) 0.8563(7) 1.2359(4) 0.042(3) Uani 1 1 d . . .
N3 N -0.6903(13) 0.6602(9) 1.0820(7) 0.072(5) Uani 1 1 d . . .
N4 N 0.4200(16) 0.1341(9) 0.4590(6) 0.075(5) Uani 1 1 d . . .
N5 N 0.7814(13) 0.6948(8) 0.7301(6) 0.062(4) Uani 1 1 d . . .
N6 N -0.5980(11) 0.4076(7) 0.7461(5) 0.044(3) Uani 1 1 d . . .
O11 O 0.5010(10) 0.6799(6) 0.8789(4) 0.055(3) Uani 1 1 d . . .
O12 O 0.3234(11) 0.6266(5) 0.8185(4) 0.053(3) Uani 1 1 d . . .
O21 O 0.6022(10) 0.8025(6) 1.2592(5) 0.074(4) Uani 1 1 d . . .
O22 O 0.7809(9) 0.8818(6) 1.2415(4) 0.057(3) Uani 1 1 d . . .
O31 O -0.7664(10) 0.6159(8) 1.0457(6) 0.098(5) Uani 1 1 d . . .
O32 O -0.7227(11) 0.6713(7) 1.1256(6) 0.087(4) Uani 1 1 d . . .
O41 O 0.3450(15) 0.0908(8) 0.4230(6) 0.111(6) Uani 1 1 d . . .
O42 O 0.5347(13) 0.1329(8) 0.4793(5) 0.094(5) Uani 1 1 d . . .
O51 O 0.8750(11) 0.7194(7) 0.7031(5) 0.085(4) Uani 1 1 d . . .
O52 O 0.7979(11) 0.6826(7) 0.7786(5) 0.086(4) Uani 1 1 d . . .
O61 O -0.6148(10) 0.3557(6) 0.7779(4) 0.065(3) Uani 1 1 d . . .
O62 O -0.6597(9) 0.4552(6) 0.7427(3) 0.046(3) Uani 1 1 d . . .
C11 C 0.1911(12) 0.8494(6) 0.8813(4) 0.026(3) Uani 1 1 d . . .
C12 C 0.3200(12) 0.8419(7) 0.9148(5) 0.031(3) Uani 1 1 d . . .
H12A H 0.3613 0.8761 0.9451 0.038 Uiso 1 1 calc R . .
C13 C 0.3819(12) 0.7888(7) 0.9045(5) 0.031(3) Uani 1 1 d . . .
H13A H 0.4675 0.7879 0.9258 0.037 Uiso 1 1 calc R . .
C14 C 0.3199(12) 0.7359(7) 0.8628(5) 0.028(3) Uani 1 1 d . . .
C15 C 0.1975(13) 0.7366(7) 0.8299(5) 0.040(3) Uani 1 1 d . . .
H15A H 0.1548 0.6996 0.8016 0.048 Uiso 1 1 calc R . .
C16 C 0.1396(11) 0.7937(7) 0.8399(5) 0.033(3) Uani 1 1 d . . .
H16A H 0.0572 0.7949 0.8164 0.040 Uiso 1 1 calc R . .
C21 C 0.3993(9) 0.9757(6) 1.1395(4) 0.011(2) Uani 1 1 d . . .
C22 C 0.5439(12) 0.9989(8) 1.1489(5) 0.041(3) Uani 1 1 d . . .
H22A H 0.5854 1.0435 1.1334 0.049 Uiso 1 1 calc R . .
C23 C 0.6295(11) 0.9609(8) 1.1794(5) 0.036(3) Uani 1 1 d . . .
H23A H 0.7259 0.9777 1.1831 0.043 Uiso 1 1 calc R . .
C24 C 0.5697(11) 0.8985(7) 1.2037(5) 0.032(3) Uani 1 1 d . . .
C25 C 0.4278(12) 0.8702(7) 1.1962(5) 0.038(3) Uani 1 1 d . . .
H25A H 0.3887 0.8252 1.2119 0.046 Uiso 1 1 calc R . .
C26 C 0.3462(12) 0.9087(6) 1.1657(5) 0.033(3) Uani 1 1 d . . .
H26A H 0.2500 0.8901 1.1616 0.039 Uiso 1 1 calc R . .
C31 C -0.2920(10) 0.7699(6) 1.0585(5) 0.023(3) Uani 1 1 d . . .
C32 C -0.3322(12) 0.7735(7) 1.1104(5) 0.033(3) Uani 1 1 d . . .
H32A H -0.2689 0.8016 1.1401 0.040 Uiso 1 1 calc R . .
C33 C -0.4602(12) 0.7374(8) 1.1186(6) 0.046(4) Uani 1 1 d . . .
H33A H -0.4854 0.7393 1.1538 0.055 Uiso 1 1 calc R . .
C34 C -0.5528(12) 0.6977(8) 1.0747(6) 0.046(4) Uani 1 1 d . . .
C35 C -0.5196(12) 0.6912(8) 1.0229(6) 0.043(4) Uani 1 1 d . . .
H35A H -0.5838 0.6625 0.9938 0.051 Uiso 1 1 calc R . .
C36 C -0.3894(12) 0.7281(7) 1.0155(5) 0.039(3) Uani 1 1 d . . .
H36A H -0.3650 0.7251 0.9803 0.047 Uiso 1 1 calc R . .
C41 C 0.2636(11) 0.3064(7) 0.5163(4) 0.027(3) Uani 1 1 d . . .
C42 C 0.1831(13) 0.2504(8) 0.4771(5) 0.039(3) Uani 1 1 d . . .
H42A H 0.0917 0.2510 0.4628 0.046 Uiso 1 1 calc R . .
C43 C 0.2346(13) 0.1949(7) 0.4593(5) 0.042(3) Uani 1 1 d . . .
H43A H 0.1782 0.1580 0.4330 0.050 Uiso 1 1 calc R . .
C44 C 0.3683(13) 0.1924(8) 0.4793(5) 0.040(3) Uani 1 1 d . . .
C45 C 0.4473(12) 0.2445(7) 0.5180(5) 0.038(3) Uani 1 1 d . . .
H45A H 0.5382 0.2422 0.5316 0.046 Uiso 1 1 calc R . .
C46 C 0.4008(13) 0.2996(7) 0.5378(5) 0.036(3) Uani 1 1 d . . .
H46A H 0.4578 0.3338 0.5658 0.043 Uiso 1 1 calc R . .
C51 C 0.3734(13) 0.6504(8) 0.6435(5) 0.038(3) Uani 1 1 d . . .
C52 C 0.4019(12) 0.6326(7) 0.6981(5) 0.036(3) Uani 1 1 d . . .
H52A H 0.3279 0.6114 0.7163 0.044 Uiso 1 1 calc R . .
C53 C 0.5342(12) 0.6446(8) 0.7271(5) 0.040(3) Uani 1 1 d . . .
H53A H 0.5512 0.6306 0.7641 0.048 Uiso 1 1 calc R . .
C54 C 0.6399(12) 0.6776(7) 0.7003(5) 0.036(3) Uani 1 1 d . . .
C55 C 0.6177(13) 0.6971(8) 0.6467(5) 0.046(4) Uani 1 1 d . . .
H55A H 0.6918 0.7204 0.6292 0.056 Uiso 1 1 calc R . .
C56 C 0.4855(14) 0.6820(8) 0.6190(6) 0.051(4) Uani 1 1 d . . .
H56A H 0.4700 0.6938 0.5815 0.061 Uiso 1 1 calc R . .
C61 C -0.3084(12) 0.4109(7) 0.6419(5) 0.033(3) Uani 1 1 d . . .
C62 C -0.3243(14) 0.3584(8) 0.6834(5) 0.046(4) Uani 1 1 d . . .
H62A H -0.2705 0.3236 0.6877 0.055 Uiso 1 1 calc R . .
C63 C -0.4175(13) 0.3579(8) 0.7173(5) 0.046(4) Uani 1 1 d . . .
H63A H -0.4278 0.3232 0.7452 0.055 Uiso 1 1 calc R . .
C64 C -0.4964(12) 0.4086(7) 0.7106(5) 0.036(3) Uani 1 1 d . . .
C65 C -0.4821(11) 0.4602(7) 0.6710(5) 0.032(3) Uani 1 1 d . . .
H65A H -0.5356 0.4951 0.6676 0.038 Uiso 1 1 calc R . .
C66 C -0.3898(12) 0.4611(8) 0.6361(5) 0.037(3) Uani 1 1 d . . .
H66A H -0.3815 0.4960 0.6081 0.044 Uiso 1 1 calc R . .
N11 N 0.8654(8) 0.5832(5) 0.1139(4) 0.025(2) Uani 1 1 d . . .
C111 C 0.9026(12) 0.5267(7) 0.1545(6) 0.045(4) Uani 1 1 d . . .
H11A H 0.8627 0.5314 0.1878 0.054 Uiso 1 1 calc R . .
H11B H 0.8587 0.4765 0.1376 0.054 Uiso 1 1 calc R . .
C112 C 1.0486(12) 0.5324(8) 0.1719(5) 0.044(4) Uani 1 1 d . . .
H11C H 1.0921 0.5803 0.1925 0.052 Uiso 1 1 calc R . .
H11D H 1.0914 0.5319 0.1389 0.052 Uiso 1 1 calc R . .
C113 C 1.0741(16) 0.4719(10) 0.2068(7) 0.070(5) Uani 1 1 d . . .
H11E H 1.0335 0.4248 0.1847 0.084 Uiso 1 1 calc R . .
H11F H 1.1740 0.4779 0.2147 0.084 Uiso 1 1 calc R . .
C114 C 1.0275(19) 0.4639(12) 0.2562(7) 0.099(7) Uani 1 1 d . . .
H11G H 1.0640 0.4267 0.2772 0.149 Uiso 1 1 calc R . .
H11H H 0.9275 0.4480 0.2493 0.149 Uiso 1 1 calc R . .
H11I H 1.0577 0.5114 0.2774 0.149 Uiso 1 1 calc R . .
C121 C 0.9033(12) 0.5668(7) 0.0589(5) 0.039(3) Uani 1 1 d . . .
H12B H 1.0022 0.5697 0.0646 0.047 Uiso 1 1 calc R . .
H12C H 0.8535 0.5155 0.0459 0.047 Uiso 1 1 calc R . .
C122 C 0.8727(13) 0.6174(8) 0.0161(5) 0.043(3) Uani 1 1 d . . .
H12D H 0.9203 0.6690 0.0289 0.051 Uiso 1 1 calc R . .
H12E H 0.7733 0.6132 0.0088 0.051 Uiso 1 1 calc R . .
C123 C 0.9199(13) 0.5981(8) -0.0385(5) 0.046(4) Uani 1 1 d . . .
H12F H 1.0184 0.6002 -0.0308 0.056 Uiso 1 1 calc R . .
H12G H 0.8693 0.5472 -0.0522 0.056 Uiso 1 1 calc R . .
C124 C 0.8940(18) 0.6517(9) -0.0812(6) 0.074(5) Uani 1 1 d . . .
H12H H 0.9322 0.6424 -0.1135 0.111 Uiso 1 1 calc R . .
H12I H 0.9374 0.7023 -0.0663 0.111 Uiso 1 1 calc R . .
H12J H 0.7955 0.6455 -0.0918 0.111 Uiso 1 1 calc R . .
C131 C 0.7121(11) 0.5760(7) 0.1080(5) 0.036(3) Uani 1 1 d . . .
H13B H 0.6911 0.5853 0.1446 0.043 Uiso 1 1 calc R . .
H13C H 0.6892 0.6150 0.0841 0.043 Uiso 1 1 calc R . .
C132 C 0.6210(13) 0.5017(8) 0.0845(5) 0.046(4) Uani 1 1 d . . .
H13D H 0.6428 0.4915 0.0481 0.055 Uiso 1 1 calc R . .
H13E H 0.6408 0.4625 0.1089 0.055 Uiso 1 1 calc R . .
C133 C 0.4703(12) 0.4984(7) 0.0779(5) 0.039(3) Uani 1 1 d . . .
H13F H 0.4175 0.4504 0.0592 0.047 Uiso 1 1 calc R . .
H13G H 0.4514 0.5381 0.0538 0.047 Uiso 1 1 calc R . .
C134 C 0.4189(13) 0.5066(9) 0.1323(5) 0.050(4) Uani 1 1 d . . .
H13H H 0.3196 0.4989 0.1248 0.075 Uiso 1 1 calc R . .
H13I H 0.4619 0.5564 0.1490 0.075 Uiso 1 1 calc R . .
H13J H 0.4426 0.4697 0.1575 0.075 Uiso 1 1 calc R . .
C141 C 0.9432(13) 0.6610(7) 0.1344(6) 0.044(4) Uani 1 1 d . . .
H14A H 1.0403 0.6664 0.1319 0.053 Uiso 1 1 calc R . .
H14B H 0.9100 0.6955 0.1085 0.053 Uiso 1 1 calc R . .
C142 C 0.9378(14) 0.6858(8) 0.1899(6) 0.052(4) Uani 1 1 d . B .
H14C H 0.9613 0.6497 0.2165 0.062 Uiso 1 1 calc R . .
H14D H 0.8443 0.6893 0.1920 0.062 Uiso 1 1 calc R . .
C143 C 1.0379(19) 0.7610(10) 0.2043(8) 0.089(7) Uani 1 1 d . . .
H14E H 1.1297 0.7558 0.2009 0.107 Uiso 1 1 calc R A 2
H14F H 1.0140 0.7951 0.1760 0.107 Uiso 1 1 calc R A 2
C144 C 1.0478(18) 0.7950(12) 0.2555(9) 0.116(9) Uani 1 1 d . B 2
H14G H 1.1158 0.8428 0.2587 0.174 Uiso 1 1 calc R B 2
H14H H 1.0756 0.7633 0.2844 0.174 Uiso 1 1 calc R B 2
H14I H 0.9589 0.8027 0.2593 0.174 Uiso 1 1 calc R B 2
N21 N 0.6876(15) 0.0492(9) 0.3536(5) 0.075(4) Uani 1 1 d . . .
C214 C 0.379(2) 0.1556(10) 0.2211(7) 0.122(10) Uani 1 1 d . C 2
H21A H 0.4461 0.1677 0.1963 0.184 Uiso 1 1 calc R C 2
H21B H 0.3247 0.1920 0.2181 0.184 Uiso 1 1 calc R C 2
H21C H 0.3190 0.1061 0.2109 0.184 Uiso 1 1 calc R C 2
C211 C 0.606(2) 0.1047(12) 0.3424(9) 0.128(10) Uani 1 1 d . C 2
H21D H 0.6654 0.1550 0.3528 0.154 Uiso 1 1 calc R C 2
H21E H 0.5330 0.0953 0.3651 0.154 Uiso 1 1 calc R C 2
C212 C 0.541(2) 0.1010(11) 0.2818(9) 0.120(10) Uani 1 1 d . C 2
H21F H 0.4855 0.0503 0.2701 0.144 Uiso 1 1 calc R C 2
H21G H 0.6127 0.1153 0.2586 0.144 Uiso 1 1 calc R C 2
C213 C 0.449(2) 0.1571(10) 0.2768(8) 0.117(9) Uani 1 1 d . C 2
H21H H 0.3819 0.1438 0.3018 0.140 Uiso 1 1 calc R C 2
H21I H 0.5068 0.2077 0.2878 0.140 Uiso 1 1 calc R C 2
C221 C 0.743(2) 0.0505(13) 0.4171(7) 0.103(7) Uani 1 1 d . C .
H22B H 0.6641 0.0383 0.4366 0.123 Uiso 1 1 calc R . .
H22C H 0.7917 0.0111 0.4241 0.123 Uiso 1 1 calc R . .
C222 C 0.830(2) 0.1167(14) 0.4395(12) 0.139(11) Uani 1 1 d . . .
H22D H 0.7798 0.1558 0.4376 0.167 Uiso 1 1 calc R C .
H22E H 0.9060 0.1323 0.4188 0.167 Uiso 1 1 calc R . .
C223 C 0.887(3) 0.1045(16) 0.5015(9) 0.148(12) Uani 1 1 d . C .
H22F H 0.9669 0.1468 0.5131 0.178 Uiso 0.50 1 calc PR D 1
H22G H 0.8162 0.1108 0.5227 0.178 Uiso 0.50 1 calc PR D 1
H22H H 0.9744 0.0919 0.5014 0.178 Uiso 0.50 1 calc PR D 2
H22I H 0.9090 0.1535 0.5211 0.178 Uiso 0.50 1 calc PR D 2
C22C C 0.923(4) 0.046(2) 0.5198(16) 0.084(11) Uiso 0.50 1 d P C 1
H22J H 0.8463 0.0019 0.5105 0.127 Uiso 0.50 1 calc PR C 1
H22K H 0.9515 0.0513 0.5599 0.127 Uiso 0.50 1 calc PR C 1
H22L H 0.9999 0.0395 0.5029 0.127 Uiso 0.50 1 calc PR C 1
C22D C 0.813(4) 0.052(3) 0.5365(18) 0.110(15) Uiso 0.50 1 d P C 2
H22M H 0.7373 0.0693 0.5462 0.164 Uiso 0.50 1 calc PR C 2
H22N H 0.8751 0.0466 0.5701 0.164 Uiso 0.50 1 calc PR C 2
H22O H 0.7764 0.0033 0.5166 0.164 Uiso 0.50 1 calc PR C 2
C231 C 0.8014(17) 0.0649(11) 0.3204(8) 0.084(6) Uani 1 1 d . C .
H23B H 0.7482 0.0667 0.2834 0.101 Uiso 0.40 1 calc PR E 1
H23C H 0.8216 0.0159 0.3203 0.101 Uiso 0.40 1 calc PR E 1
H23D H 0.7606 0.0527 0.2812 0.101 Uiso 0.60 1 calc PR E 2
H23E H 0.8452 0.1188 0.3241 0.101 Uiso 0.60 1 calc PR E 2
C23A C 0.942(6) 0.115(3) 0.313(2) 0.12(2) Uiso 0.40 1 d P C 1
H23F H 0.9308 0.1532 0.2860 0.140 Uiso 0.40 1 calc PR C 1
H23G H 0.9942 0.1397 0.3482 0.140 Uiso 0.40 1 calc PR C 1
C23B C 0.905(2) 0.0269(12) 0.3344(9) 0.039(5) Uiso 0.60 1 d P C 2
H23H H 0.8678 -0.0272 0.3274 0.046 Uiso 0.60 1 calc PR C 2
H23I H 0.9491 0.0372 0.3734 0.046 Uiso 0.60 1 calc PR C 2
C233 C 1.0145(19) 0.0629(15) 0.2915(9) 0.138(11) Uani 1 1 d . . .
H23J H 0.9338 0.0253 0.2722 0.166 Uiso 0.40 1 calc PR C 1
H23K H 1.0504 0.0926 0.2616 0.166 Uiso 0.40 1 calc PR C 1
H23L H 0.9673 0.0582 0.2528 0.166 Uiso 0.60 1 calc PR C 2
H23M H 1.0603 0.1156 0.3015 0.166 Uiso 0.60 1 calc PR C 2
C234 C 1.112(2) 0.0166(14) 0.3005(8) 0.130(10) Uani 1 1 d . C .
H23N H 1.1648 0.0267 0.3378 0.195 Uiso 1 1 calc R . .
H23O H 1.1744 0.0281 0.2738 0.195 Uiso 1 1 calc R . .
H23P H 1.0624 -0.0358 0.2957 0.195 Uiso 1 1 calc R . .
C241 C 0.5999(17) -0.0307(9) 0.3400(7) 0.069(5) Uani 1 1 d . C .
H24A H 0.6595 -0.0646 0.3495 0.083 Uiso 1 1 calc R . .
H24B H 0.5678 -0.0364 0.2997 0.083 Uiso 1 1 calc R . .
C242 C 0.473(2) -0.0569(13) 0.3685(8) 0.104(7) Uani 1 1 d . . .
H24C H 0.5015 -0.0499 0.4089 0.125 Uiso 1 1 calc R C .
H24D H 0.4068 -0.0275 0.3566 0.125 Uiso 1 1 calc R . .
C243 C 0.409(2) -0.1387(13) 0.3524(10) 0.113(8) Uani 1 1 d . C .
H24E H 0.4766 -0.1674 0.3639 0.135 Uiso 1 1 calc R . .
H24F H 0.3815 -0.1450 0.3119 0.135 Uiso 1 1 calc R . .
C244 C 0.283(2) -0.1684(13) 0.3794(9) 0.125(9) Uani 1 1 d . . .
H24G H 0.3126 -0.1732 0.4188 0.188 Uiso 1 1 calc R C .
H24H H 0.2323 -0.2170 0.3624 0.188 Uiso 1 1 calc R . .
H24I H 0.2246 -0.1341 0.3744 0.188 Uiso 1 1 calc R . .
O1W O 0.1541(18) 0.7473(10) 0.6694(9) 0.178(8) Uani 1 1 d . . .
N1S N 0.197(2) 0.1340(12) 0.6050(9) 0.151(10) Uani 1 1 d . . .
C1S C 0.195(2) 0.1877(11) 0.6223(8) 0.081(6) Uani 1 1 d . . .
C2S C 0.1973(18) 0.2558(10) 0.6466(6) 0.074(5) Uani 1 1 d . . .
H2SA H 0.1038 0.2609 0.6434 0.112 Uiso 1 1 calc R . .
H2SB H 0.2510 0.2960 0.6279 0.112 Uiso 1 1 calc R . .
H2SC H 0.2386 0.2582 0.6855 0.112 Uiso 1 1 calc R . .
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'
I I -0.4742 1.8119 '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
Mo2 Mo1 Mo2 89.90(4) 2_577 .
Mo2 Mo1 Mo3 59.78(4) 2_577 2_577
Mo2 Mo1 I1 121.87(4) 2_577 .
Mo2 Mo1 I1 61.63(3) . .
Mo2 Mo1 I2 121.06(5) 2_577 .
Mo2 Mo1 I2 61.76(3) . .
Mo2 Mo1 I3 61.45(3) 2_577 .
Mo2 Mo1 I3 121.26(4) . .
Mo2 Mo1 I4 61.69(3) 2_577 2_577
Mo2 Mo1 I4 121.96(5) . 2_577
Mo3 Mo1 Mo2 60.18(4) . 2_577
Mo3 Mo1 Mo2 59.80(3) . .
Mo3 Mo1 Mo2 59.95(4) 2_577 .
Mo3 Mo1 Mo3 89.85(4) . 2_577
Mo3 Mo1 I1 61.70(3) . .
Mo3 Mo1 I1 121.56(4) 2_577 .
Mo3 Mo1 I2 121.55(4) . .
Mo3 Mo1 I2 61.30(3) 2_577 .
Mo3 Mo1 I3 61.47(3) . .
Mo3 Mo1 I3 121.23(4) 2_577 .
Mo3 Mo1 I4 121.85(4) . 2_577
Mo3 Mo1 I4 62.03(3) 2_577 2_577
I1 Mo1 I2 90.20(3) . .
I1 Mo1 I3 90.11(4) . .
I3 Mo1 I2 176.58(5) . .
I4 Mo1 I1 175.63(5) 2_577 .
I4 Mo1 I2 89.69(4) 2_577 .
I4 Mo1 I3 89.74(3) 2_577 .
O1 Mo1 Mo2 130.7(2) . 2_577
O1 Mo1 Mo2 139.4(2) . .
O1 Mo1 Mo3 135.6(2) . .
O1 Mo1 Mo3 134.2(2) . 2_577
O1 Mo1 I1 91.5(2) . .
O1 Mo1 I2 90.8(2) . .
O1 Mo1 I3 85.8(2) . .
O1 Mo1 I4 84.1(2) . 2_577
Mo1 Mo2 Mo1 90.11(4) 2_577 .
Mo1 Mo2 Mo3 59.88(3) 2_577 2_577
Mo1 Mo2 I1 121.89(4) 2_577 .
Mo1 Mo2 I1 61.35(3) . .
Mo1 Mo2 I2 121.07(4) 2_577 .
Mo1 Mo2 I2 61.42(3) . .
Mo1 Mo2 I3 61.67(3) 2_577 2_577
Mo1 Mo2 I3 121.45(4) . 2_577
Mo1 Mo2 I4 61.44(3) 2_577 .
Mo1 Mo2 I4 121.99(4) . .
Mo3 Mo2 Mo1 60.26(4) . 2_577
Mo3 Mo2 Mo1 59.91(4) . .
Mo3 Mo2 Mo1 60.02(4) 2_577 .
Mo3 Mo2 Mo3 89.96(4) . 2_577
Mo3 Mo2 I1 61.64(3) . .
Mo3 Mo2 I1 121.36(4) 2_577 .
Mo3 Mo2 I2 121.32(4) . .
Mo3 Mo2 I2 61.21(3) 2_577 .
Mo3 Mo2 I3 121.92(4) . 2_577
Mo3 Mo2 I3 61.45(3) 2_577 2_577
Mo3 Mo2 I4 62.09(3) . .
Mo3 Mo2 I4 121.30(4) 2_577 .
I1 Mo2 I2 89.87(4) . .
I3 Mo2 I1 176.05(4) 2_577 .
I3 Mo2 I2 89.37(4) 2_577 .
I3 Mo2 I4 89.72(4) 2_577 .
I4 Mo2 I1 90.79(4) . .
I4 Mo2 I2 176.28(4) . .
O2 Mo2 Mo1 134.9(2) . 2_577
O2 Mo2 Mo1 134.8(2) . .
O2 Mo2 Mo3 137.9(2) . .
O2 Mo2 Mo3 132.1(2) . 2_577
O2 Mo2 I1 90.1(2) . .
O2 Mo2 I2 86.3(2) . .
O2 Mo2 I3 86.0(2) . 2_577
O2 Mo2 I4 90.0(2) . .
Mo1 Mo3 Mo1 90.15(4) . 2_577
Mo1 Mo3 Mo2 59.94(3) . 2_577
Mo1 Mo3 I1 61.50(3) . .
Mo1 Mo3 I1 121.66(4) 2_577 .
Mo1 Mo3 I2 121.84(4) . 2_577
Mo1 Mo3 I2 61.68(3) 2_577 2_577
Mo1 Mo3 I3 61.68(3) . .
Mo1 Mo3 I3 121.47(4) 2_577 .
Mo1 Mo3 I4 121.71(4) . .
Mo1 Mo3 I4 61.11(3) 2_577 .
Mo2 Mo3 Mo1 60.30(4) . .
Mo2 Mo3 Mo1 59.95(4) . 2_577
Mo2 Mo3 Mo1 60.04(4) 2_577 2_577
Mo2 Mo3 Mo2 90.05(4) . 2_577
Mo2 Mo3 I1 61.72(3) . .
Mo2 Mo3 I1 121.43(4) 2_577 .
Mo2 Mo3 I2 121.61(5) . 2_577
Mo2 Mo3 I2 61.92(3) 2_577 2_577
Mo2 Mo3 I3 121.97(4) . .
Mo2 Mo3 I3 61.45(3) 2_577 .
Mo2 Mo3 I4 61.42(3) . .
Mo2 Mo3 I4 121.13(5) 2_577 .
I1 Mo3 I4 90.47(3) . .
I2 Mo3 I1 175.90(5) 2_577 .
I2 Mo3 I4 89.40(4) 2_577 .
I3 Mo3 I1 90.12(4) . .
I3 Mo3 I2 89.75(3) . 2_577
I3 Mo3 I4 176.27(5) . .
O3 Mo3 Mo1 132.3(2) . .
O3 Mo3 Mo1 137.4(2) . 2_577
O3 Mo3 Mo2 131.9(2) . .
O3 Mo3 Mo2 138.0(2) . 2_577
O3 Mo3 I1 84.2(2) . .
O3 Mo3 I2 91.7(2) . 2_577
O3 Mo3 I3 88.4(2) . .
O3 Mo3 I4 88.0(2) . .
Mo5 Mo4 Mo5 90.30(4) 2_566 .
Mo5 Mo4 Mo6 60.23(4) 2_566 .
Mo5 Mo4 Mo6 60.22(4) 2_566 2_566
Mo5 Mo4 Mo6 60.11(4) . 2_566
Mo5 Mo4 I5 121.84(5) 2_566 .
Mo5 Mo4 I5 61.23(4) . .
Mo5 Mo4 I6 121.49(5) 2_566 .
Mo5 Mo4 I6 61.40(4) . .
Mo5 Mo4 I7 61.84(3) 2_566 2_566
Mo5 Mo4 I7 121.41(5) . 2_566
Mo5 Mo4 I8 61.70(4) 2_566 .
Mo5 Mo4 I8 121.95(5) . .
Mo6 Mo4 Mo5 60.20(4) . .
Mo6 Mo4 Mo6 90.36(4) . 2_566
Mo6 Mo4 I5 61.62(3) . .
Mo6 Mo4 I5 121.32(5) 2_566 .
Mo6 Mo4 I6 121.59(5) . .
Mo6 Mo4 I6 61.28(4) 2_566 .
Mo6 Mo4 I7 122.06(4) . 2_566
Mo6 Mo4 I7 61.33(4) 2_566 2_566
Mo6 Mo4 I8 61.76(4) . .
Mo6 Mo4 I8 121.91(4) 2_566 .
I5 Mo4 I6 89.62(4) . .
I5 Mo4 I8 90.39(4) . .
I6 Mo4 I8 175.98(5) . .
I7 Mo4 I5 176.02(5) 2_566 .
I7 Mo4 I6 89.37(4) 2_566 .
I7 Mo4 I8 90.34(4) 2_566 .
O4 Mo4 Mo5 138.5(2) . 2_566
O4 Mo4 Mo5 131.2(2) . .
O4 Mo4 Mo6 134.5(3) . .
O4 Mo4 Mo6 134.9(3) . 2_566
O4 Mo4 I5 85.4(2) . .
O4 Mo4 I6 85.8(3) . .
O4 Mo4 I7 90.7(2) . 2_566
O4 Mo4 I8 90.2(3) . .
Mo4 Mo5 Mo4 89.70(4) 2_566 .
Mo4 Mo5 Mo6 59.93(4) 2_566 2_566
Mo4 Mo5 Mo6 59.96(4) . 2_566
Mo4 Mo5 Mo6 60.00(4) 2_566 .
Mo4 Mo5 Mo6 59.83(4) . .
Mo4 Mo5 I5 121.68(5) 2_566 .
Mo4 Mo5 I5 61.76(4) . .
Mo4 Mo5 I6 121.25(5) 2_566 .
Mo4 Mo5 I6 61.67(4) . .
Mo4 Mo5 I7 61.21(3) 2_566 .
Mo4 Mo5 I7 120.87(5) . .
Mo4 Mo5 I8 61.61(4) 2_566 2_566
Mo4 Mo5 I8 121.59(5) . 2_566
Mo6 Mo5 Mo6 90.06(5) 2_566 .
Mo6 Mo5 I5 121.69(5) 2_566 .
Mo6 Mo5 I5 61.68(4) . .
Mo6 Mo5 I6 61.33(3) 2_566 .
Mo6 Mo5 I6 121.49(5) . .
Mo6 Mo5 I7 121.13(4) 2_566 .
Mo6 Mo5 I7 61.04(4) . .
Mo6 Mo5 I8 61.64(4) 2_566 2_566
Mo6 Mo5 I8 121.60(4) . 2_566
I5 Mo5 I6 90.05(4) . .
I5 Mo5 I7 89.91(4) . .
I5 Mo5 I8 175.95(5) . 2_566
I6 Mo5 I7 176.94(5) . .
I6 Mo5 I8 89.87(4) . 2_566
I7 Mo5 I8 89.95(4) . 2_566
O5 Mo5 Mo4 132.9(2) . 2_566
O5 Mo5 Mo4 137.3(2) . .
O5 Mo5 Mo6 136.4(3) . 2_566
O5 Mo5 Mo6 133.5(3) . .
O5 Mo5 I5 88.4(3) . .
O5 Mo5 I6 90.8(2) . .
O5 Mo5 I7 86.1(2) . .
O5 Mo5 I8 87.5(3) . 2_566
Mo4 Mo6 Mo4 89.64(4) . 2_566
Mo4 Mo6 Mo5 59.85(4) . 2_566
Mo4 Mo6 Mo5 59.94(4) 2_566 2_566
Mo4 Mo6 Mo5 59.96(4) . .
Mo4 Mo6 Mo5 59.77(4) 2_566 .
Mo4 Mo6 I5 61.61(3) . .
Mo4 Mo6 I5 120.92(5) 2_566 .
Mo4 Mo6 I6 121.34(5) . 2_566
Mo4 Mo6 I6 61.72(4) 2_566 2_566
Mo4 Mo6 I7 121.67(5) . .
Mo4 Mo6 I7 61.37(4) 2_566 .
Mo4 Mo6 I8 61.54(4) . .
Mo4 Mo6 I8 121.43(5) 2_566 .
Mo5 Mo6 Mo5 89.94(5) 2_566 .
Mo5 Mo6 I5 121.45(5) 2_566 .
Mo5 Mo6 I5 61.16(4) . .
Mo5 Mo6 I6 61.50(3) 2_566 2_566
Mo5 Mo6 I6 121.48(5) . 2_566
Mo5 Mo6 I7 121.29(5) 2_566 .
Mo5 Mo6 I7 61.71(4) . .
Mo5 Mo6 I8 61.50(4) 2_566 .
Mo5 Mo6 I8 121.49(5) . .
I5 Mo6 I8 90.27(4) . .
I6 Mo6 I5 176.57(5) 2_566 .
I6 Mo6 I8 89.90(4) 2_566 .
I7 Mo6 I5 89.99(4) . .
I7 Mo6 I6 89.63(4) . 2_566
I7 Mo6 I8 176.31(5) . .
O6 Mo6 Mo4 130.7(2) . .
O6 Mo6 Mo4 139.6(2) . 2_566
O6 Mo6 Mo5 135.0(3) . 2_566
O6 Mo6 Mo5 134.8(2) . .
O6 Mo6 I5 85.3(2) . .
O6 Mo6 I6 91.3(2) . 2_566
O6 Mo6 I7 91.2(3) . .
O6 Mo6 I8 85.1(3) . .
Mo1 I1 Mo2 57.02(3) . .
Mo1 I1 Mo3 56.80(3) . .
Mo3 I1 Mo2 56.65(3) . .
Mo1 I2 Mo2 56.82(3) . .
Mo3 I2 Mo1 57.02(3) 2_577 .
Mo3 I2 Mo2 56.87(3) 2_577 .
Mo2 I3 Mo1 56.88(3) 2_577 .
Mo2 I3 Mo3 57.10(3) 2_577 .
Mo3 I3 Mo1 56.85(3) . .
Mo1 I4 Mo2 56.86(3) 2_577 .
Mo1 I4 Mo3 56.86(3) 2_577 .
Mo2 I4 Mo3 56.49(3) . .
Mo4 I5 Mo6 56.78(3) . .
Mo5 I5 Mo4 57.01(4) . .
Mo5 I5 Mo6 57.16(3) . .
Mo5 I6 Mo4 56.93(4) . .
Mo6 I6 Mo4 56.99(3) 2_566 .
Mo6 I6 Mo5 57.17(3) 2_566 .
Mo4 I7 Mo5 56.95(3) 2_566 .
Mo6 I7 Mo4 57.30(4) . 2_566
Mo6 I7 Mo5 57.25(4) . .
Mo4 I8 Mo5 56.69(3) . 2_566
Mo4 I8 Mo6 56.70(4) . .
Mo5 I8 Mo6 56.86(4) 2_566 .
C11 O1 Mo1 141.0(7) . .
C21 O2 Mo2 143.4(7) . .
C31 O3 Mo3 132.2(7) . .
C41 O4 Mo4 142.3(7) . .
C51 O5 Mo5 135.3(8) . .
C61 O6 Mo6 146.7(8) . .
O11 N1 O12 121.0(11) . .
O11 N1 C14 120.4(11) . .
O12 N1 C14 118.5(11) . .
O21 N2 O22 123.4(11) . .
O21 N2 C24 119.1(11) . .
O22 N2 C24 117.2(11) . .
O31 N3 C34 120.0(16) . .
O32 N3 O31 122.7(13) . .
O32 N3 C34 117.2(17) . .
O41 N4 C44 117.7(13) . .
O42 N4 O41 125.7(15) . .
O42 N4 C44 116.5(14) . .
O51 N5 C54 117.5(13) . .
O52 N5 O51 125.3(13) . .
O52 N5 C54 117.1(14) . .
O61 N6 C64 115.9(12) . .
O62 N6 O61 124.4(12) . .
O62 N6 C64 119.7(11) . .
O1 C11 C12 123.5(10) . .
O1 C11 C16 124.5(11) . .
C16 C11 C12 111.9(11) . .
C13 C12 C11 123.3(11) . .
C12 C13 C14 119.4(11) . .
C13 C14 N1 118.8(10) . .
C13 C14 C15 121.9(11) . .
C15 C14 N1 119.2(11) . .
C14 C15 C16 117.2(11) . .
C15 C16 C11 126.1(11) . .
O2 C21 C22 120.4(10) . .
O2 C21 C26 126.1(9) . .
C22 C21 C26 113.5(9) . .
C23 C22 C21 124.7(12) . .
C24 C23 C22 117.6(11) . .
C23 C24 N2 119.5(11) . .
C23 C24 C25 122.2(10) . .
C25 C24 N2 118.2(11) . .
C26 C25 C24 118.7(11) . .
C25 C26 C21 123.2(11) . .
O3 C31 C32 121.4(11) . .
O3 C31 C36 121.1(11) . .
C36 C31 C32 117.5(11) . .
C33 C32 C31 121.3(13) . .
C32 C33 C34 118.9(13) . .
C33 C34 N3 119.9(14) . .
C35 C34 N3 117.4(14) . .
C35 C34 C33 122.7(12) . .
C36 C35 C34 117.6(13) . .
C35 C36 C31 122.1(13) . .
O4 C41 C42 125.2(10) . .
O4 C41 C46 118.7(11) . .
C42 C41 C46 115.9(11) . .
C43 C42 C41 121.4(11) . .
C42 C43 C44 120.8(12) . .
C43 C44 N4 119.4(13) . .
C45 C44 N4 121.3(12) . .
C45 C44 C43 119.3(12) . .
C44 C45 C46 122.4(12) . .
C45 C46 C41 120.2(12) . .
O5 C51 C52 121.4(12) . .
O5 C51 C56 122.4(12) . .
C52 C51 C56 116.2(11) . .
C51 C52 C53 122.8(12) . .
C54 C53 C52 117.5(12) . .
C53 C54 N5 119.6(12) . .
C55 C54 N5 118.2(13) . .
C55 C54 C53 122.2(11) . .
C54 C55 C56 118.3(13) . .
C55 C56 C51 122.9(13) . .
O6 C61 C62 116.6(12) . .
O6 C61 C66 124.5(11) . .
C66 C61 C62 118.9(12) . .
C63 C62 C61 120.0(13) . .
C62 C63 C64 119.7(13) . .
C63 C64 N6 120.0(12) . .
C65 C64 N6 118.7(12) . .
C65 C64 C63 121.4(12) . .
C64 C65 C66 119.9(12) . .
C65 C66 C61 120.1(12) . .
C121 N11 C111 108.4(9) . .
C121 N11 C131 110.9(9) . .
C131 N11 C111 108.4(9) . .
C141 N11 C111 110.7(9) . .
C141 N11 C121 108.9(9) . .
C141 N11 C131 109.5(9) . .
C112 C111 N11 116.5(10) . .
C111 C112 C113 112.6(12) . .
C114 C113 C112 119.0(17) . .
C122 C121 N11 113.9(10) . .
C121 C122 C123 110.3(11) . .
C124 C123 C122 110.2(12) . .
C132 C131 N11 115.2(11) . .
C133 C132 C131 113.0(11) . .
C132 C133 C134 114.7(10) . .
C142 C141 N11 118.9(12) . .
C141 C142 C143 109.6(14) . .
C144 C143 C142 119(2) . .
C211 N21 C221 109.6(13) . .
C211 N21 C231 109.6(17) . .
C211 N21 C241 112.2(15) . .
C231 N21 C221 112.1(14) . .
C231 N21 C241 109.4(13) . .
C241 N21 C221 103.9(15) . .
N21 C211 C212 111.1(16) . .
C211 C212 C213 105.7(16) . .
C214 C213 C212 110.1(18) . .
C222 C221 N21 115(2) . .
C221 C222 C223 108(2) . .
C22C C223 C222 126(3) . .
C22C C223 C22D 56(2) . .
C22D C223 C222 125(3) . .
N21 C231 C23A 148(3) . .
C23B C231 N21 116.6(17) . .
C23B C231 C23A 70(2) . .
C233 C23A C231 105(4) . .
C231 C23B C233 101.9(17) . .
C23A C233 C23B 64(2) . .
C234 C233 C23A 151(3) . .
C234 C233 C23B 102(2) . .
N21 C241 C242 117.4(14) . .
C243 C242 C241 108.3(15) . .
C242 C243 C244 111(2) . .
N1S C1S C2S 177(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.6612(13) 2_577
Mo1 Mo2 2.6700(13) .
Mo1 Mo3 2.6596(14) .
Mo1 Mo3 2.6695(15) 2_577
Mo1 I1 2.7934(12) .
Mo1 I2 2.8015(12) .
Mo1 I3 2.7966(12) .
Mo1 I4 2.7913(12) 2_577
Mo1 O1 2.100(8) .
Mo2 Mo1 2.6611(13) 2_577
Mo2 Mo3 2.6566(13) .
Mo2 Mo3 2.6676(13) 2_577
Mo2 I1 2.8007(13) .
Mo2 I2 2.8104(12) .
Mo2 I3 2.7909(13) 2_577
Mo2 I4 2.7980(12) .
Mo2 O2 2.085(7) .
Mo3 Mo1 2.6695(15) 2_577
Mo3 Mo2 2.6676(13) 2_577
Mo3 I1 2.7986(12) .
Mo3 I2 2.7916(12) 2_577
Mo3 I3 2.7910(12) .
Mo3 I4 2.8157(12) .
Mo3 O3 2.095(7) .
Mo4 Mo5 2.6589(13) 2_566
Mo4 Mo5 2.6646(16) .
Mo4 Mo6 2.6611(14) .
Mo4 Mo6 2.6651(16) 2_566
Mo4 I5 2.7985(13) .
Mo4 I6 2.7988(14) .
Mo4 I7 2.7800(13) 2_566
Mo4 I8 2.7990(15) .
Mo4 O4 2.083(8) .
Mo5 Mo4 2.6589(13) 2_566
Mo5 Mo6 2.6691(14) 2_566
Mo5 Mo6 2.6709(16) .
Mo5 I5 2.7847(14) .
Mo5 I6 2.7918(13) .
Mo5 I7 2.7966(13) .
Mo5 I8 2.8014(14) 2_566
Mo5 O5 2.120(9) .
Mo6 Mo4 2.6651(16) 2_566
Mo6 Mo5 2.6691(14) 2_566
Mo6 I5 2.7987(12) .
Mo6 I6 2.7871(12) 2_566
Mo6 I7 2.7789(15) .
Mo6 I8 2.8051(15) .
Mo6 O6 2.079(9) .
I2 Mo3 2.7916(12) 2_577
I3 Mo2 2.7910(13) 2_577
I4 Mo1 2.7913(12) 2_577
I6 Mo6 2.7871(12) 2_566
I7 Mo4 2.7800(13) 2_566
I8 Mo5 2.8014(14) 2_566
O1 C11 1.216(13) .
O2 C21 1.221(11) .
O3 C31 1.288(13) .
O4 C41 1.248(13) .
O5 C51 1.283(14) .
O6 C61 1.297(14) .
N1 O11 1.239(13) .
N1 O12 1.255(13) .
N1 C14 1.448(15) .
N2 O21 1.215(14) .
N2 O22 1.237(13) .
N2 C24 1.469(14) .
N3 O31 1.239(19) .
N3 O32 1.211(18) .
N3 C34 1.452(16) .
N4 O41 1.221(16) .
N4 O42 1.207(15) .
N4 C44 1.452(18) .
N5 O51 1.255(17) .
N5 O52 1.213(16) .
N5 C54 1.471(15) .
N6 O61 1.247(13) .
N6 O62 1.213(13) .
N6 C64 1.469(16) .
C11 C12 1.479(16) .
C11 C16 1.395(15) .
C12 C13 1.353(15) .
C13 C14 1.380(16) .
C14 C15 1.383(15) .
C15 C16 1.386(16) .
C21 C22 1.418(14) .
C21 C26 1.437(15) .
C22 C23 1.394(16) .
C23 C24 1.365(17) .
C24 C25 1.401(16) .
C25 C26 1.373(15) .
C31 C32 1.419(16) .
C31 C36 1.410(16) .
C32 C33 1.369(16) .
C33 C34 1.389(19) .
C34 C35 1.389(19) .
C35 C36 1.385(16) .
C41 C42 1.417(17) .
C41 C46 1.458(15) .
C42 C43 1.378(17) .
C43 C44 1.393(16) .
C44 C45 1.362(17) .
C45 C46 1.364(17) .
C51 C52 1.390(16) .
C51 C56 1.391(18) .
C52 C53 1.391(15) .
C53 C54 1.381(18) .
C54 C55 1.371(17) .
C55 C56 1.375(17) .
C61 C62 1.422(17) .
C61 C66 1.399(17) .
C62 C63 1.372(17) .
C63 C64 1.387(17) .
C64 C65 1.375(17) .
C65 C66 1.382(16) .
N11 C111 1.534(14) .
N11 C121 1.526(15) .
N11 C131 1.529(13) .
N11 C141 1.511(15) .
C111 C112 1.466(16) .
C112 C113 1.474(18) .
C113 C114 1.38(2) .
C121 C122 1.468(17) .
C122 C123 1.577(18) .
C123 C124 1.494(18) .
C131 C132 1.516(17) .
C132 C133 1.516(16) .
C133 C134 1.544(17) .
C141 C142 1.460(18) .
C142 C143 1.52(2) .
C143 C144 1.39(2) .
N21 C211 1.49(2) .
N21 C221 1.58(2) .
N21 C231 1.51(2) .
N21 C241 1.54(2) .
C214 C213 1.44(2) .
C211 C212 1.52(2) .
C212 C213 1.57(2) .
C221 C222 1.38(3) .
C222 C223 1.58(3) .
C223 C22C 1.31(4) .
C223 C22D 1.47(4) .
C231 C23A 1.56(6) .
C231 C23B 1.42(2) .
C23A C233 1.51(6) .
C23B C233 1.69(3) .
C233 C234 1.47(3) .
C241 C242 1.55(2) .
C242 C243 1.53(3) .
C243 C244 1.53(2) .
N1S C1S 1.10(2) .
C1S C2S 1.40(2) .
