#------------------------------------------------------------------------------
#$Date: 2016-08-05 08:54:38 +0200 (vie 05 de ago de 2016) $
#$Revision: 185027 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/38/1543845.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_1543845
loop_
_publ_author_name
'Kobayashi, Jun'
'Kawahara, Ryosuke'
'Uchida, Sayaka'
'Koguchi, Shinichi'
'Ito, Takeru'
_publ_section_title
;
 Conductive Hybrid Crystal Composed from Polyoxomolybdate and
 Deprotonatable Ionic-Liquid Surfactant.
;
_journal_issue                   7
_journal_name_full               'International journal of molecular sciences'
_journal_page_first              994
_journal_paper_doi               10.3390/ijms17070994
_journal_volume                  17
_journal_year                    2016
_chemical_formula_moiety         'C60 H116 Mo8 N8 O26'
_chemical_formula_sum            'C60 H116 Mo8 N8 O26'
_chemical_formula_weight         2133.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                90.0000
_cell_angle_beta                 114.307(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   21.859(4)
_cell_length_b                   10.0395(18)
_cell_length_c                   20.683(4)
_cell_measurement_reflns_used    8443
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      1.97
_cell_volume                     4136.6(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27938
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.357
_diffrn_reflns_theta_min         1.974
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.98
_refine_diff_density_min         -1.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0584P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6001
_reflns_number_total             7550
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            s1.cif
_cod_data_source_block           C12imiMo8-1
_cod_original_cell_volume        4136.7(14)
_cod_database_code               1543845
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.15620(2) 0.00025(4) 0.11356(2) 0.01426(13) Uani 1 1 d . .
Mo2 Mo 0.00262(2) 0.17998(4) 0.00805(2) 0.01325(12) Uani 1 1 d . .
Mo3 Mo 0.03482(2) -0.00174(4) 0.16959(2) 0.01336(13) Uani 1 1 d . .
Mo4 Mo -0.13499(2) 0.00189(4) 0.06387(2) 0.01665(13) Uani 1 1 d . .
O1 O 0.22301(17) 0.1013(3) 0.13423(18) 0.0233(8) Uani 1 1 d . .
O2 O 0.14690(16) -0.0731(4) 0.02261(17) 0.0203(8) Uani 1 1 d . .
O3 O 0.18721(17) -0.1396(3) 0.16207(17) 0.0223(8) Uani 1 1 d . .
O4 O 0.08981(16) 0.1632(3) 0.03452(17) 0.0204(8) Uani 1 1 d . .
O5 O 0.11330(16) 0.0797(3) 0.16944(16) 0.0175(7) Uani 1 1 d . .
O6 O -0.01854(19) 0.3399(4) -0.01759(19) 0.0277(9) Uani 1 1 d . .
O7 O -0.04427(16) 0.0734(4) -0.06797(17) 0.0216(8) Uani 1 1 d . .
O8 O -0.01847(16) 0.1532(3) 0.08219(17) 0.0197(8) Uani 1 1 d . .
O9 O 0.06917(17) -0.1415(3) 0.21776(17) 0.0216(8) Uani 1 1 d . .
O10 O 0.01839(17) 0.1020(3) 0.22583(17) 0.0210(8) Uani 1 1 d . .
O11 O -0.05522(16) -0.0815(3) 0.11809(16) 0.0169(7) Uani 1 1 d . .
O12 O -0.14564(18) 0.1272(3) 0.11464(17) 0.0232(8) Uani 1 1 d . .
O13 O -0.19531(18) -0.1132(4) 0.05128(19) 0.0283(9) Uani 1 1 d . .
N1 N 0.1396(2) 0.0446(4) 0.3738(2) 0.0160(9) Uani 1 1 d . .
N2 N 0.0846(2) -0.1121(4) 0.3970(2) 0.0234(10) Uani 1 1 d . .
H2C H 0.0704 -0.1918 0.4022 0.028 Uiso 1 1 calc R U
N3 N 0.1313(2) 0.4950(4) 0.1545(2) 0.0186(10) Uani 1 1 d . .
N4 N 0.0893(2) 0.5700(4) 0.2243(2) 0.0226(10) Uani 1 1 d . .
H4C H 0.0753 0.6255 0.2483 0.027 Uiso 1 1 calc R U
C1 C 0.1329(3) -0.0878(5) 0.3749(3) 0.0203(11) Uani 1 1 d . .
H1 H 0.1578 -0.1524 0.3623 0.024 Uiso 1 1 calc R U
C2 C 0.0606(3) 0.0058(5) 0.4103(3) 0.0178(11) Uani 1 1 d . .
H2 H 0.0264 0.0161 0.4272 0.021 Uiso 1 1 calc R U
C3 C 0.0943(2) 0.1047(5) 0.3952(3) 0.0191(11) Uani 1 1 d . .
H3 H 0.0881 0.1976 0.3985 0.023 Uiso 1 1 calc R U
C4 C 0.1853(3) 0.1164(5) 0.3495(3) 0.0217(12) Uani 1 1 d . .
H4A H 0.2106 0.1838 0.3856 0.026 Uiso 1 1 calc R U
H4B H 0.1582 0.1642 0.3050 0.026 Uiso 1 1 calc R U
C5 C 0.2349(3) 0.0254(5) 0.3367(3) 0.0216(12) Uani 1 1 d . .
H5A H 0.2101 -0.0387 0.2985 0.026 Uiso 1 1 calc R U
H5B H 0.2608 -0.0258 0.3804 0.026 Uiso 1 1 calc R U
C6 C 0.2827(3) 0.1070(5) 0.3157(3) 0.0231(12) Uani 1 1 d . .
H6A H 0.2562 0.1618 0.2737 0.028 Uiso 1 1 calc R U
H6B H 0.3085 0.1684 0.3550 0.028 Uiso 1 1 calc R U
C7 C 0.3315(3) 0.0209(5) 0.2989(3) 0.0288(14) Uani 1 1 d . .
H7A H 0.3572 -0.0356 0.3404 0.035 Uiso 1 1 calc R U
H7B H 0.3058 -0.0386 0.2586 0.035 Uiso 1 1 calc R U
C8 C 0.3801(3) 0.1034(6) 0.2801(3) 0.0296(13) Uani 1 1 d . .
H8A H 0.3540 0.1656 0.2414 0.035 Uiso 1 1 calc R U
H8B H 0.4080 0.1575 0.3219 0.035 Uiso 1 1 calc R U
C9 C 0.4258(3) 0.0215(6) 0.2571(3) 0.0347(15) Uani 1 1 d . .
H9A H 0.3982 -0.0250 0.2123 0.042 Uiso 1 1 calc R U
H9B H 0.4484 -0.0471 0.2935 0.042 Uiso 1 1 calc R U
C10 C 0.4791(3) 0.1042(6) 0.2458(3) 0.0304(13) Uani 1 1 d . .
H10A H 0.4568 0.1767 0.2119 0.037 Uiso 1 1 calc R U
H10B H 0.5087 0.1457 0.2914 0.037 Uiso 1 1 calc R U
C11 C 0.5221(3) 0.0238(6) 0.2178(4) 0.0367(15) Uani 1 1 d . .
H11A H 0.4934 -0.0095 0.1698 0.044 Uiso 1 1 calc R U
H11B H 0.5405 -0.0545 0.2489 0.044 Uiso 1 1 calc R U
C12 C 0.5801(3) 0.1032(6) 0.2141(3) 0.0306(13) Uani 1 1 d . .
H12A H 0.5617 0.1818 0.1833 0.037 Uiso 1 1 calc R U
H12B H 0.6090 0.1360 0.2622 0.037 Uiso 1 1 calc R U
C13 C 0.6231(3) 0.0233(6) 0.1857(3) 0.0335(14) Uani 1 1 d . .
H13A H 0.6417 -0.0551 0.2167 0.040 Uiso 1 1 calc R U
H13B H 0.5941 -0.0099 0.1377 0.040 Uiso 1 1 calc R U
C14 C 0.6806(3) 0.1026(6) 0.1817(3) 0.0376(15) Uani 1 1 d . .
H14A H 0.7087 0.1391 0.2292 0.045 Uiso 1 1 calc R U
H14B H 0.6622 0.1784 0.1487 0.045 Uiso 1 1 calc R U
C15 C 0.7244(4) 0.0158(7) 0.1560(4) 0.0497(19) Uani 1 1 d . .
H15A H 0.7610 0.0699 0.1541 0.060 Uiso 1 1 calc R U
H15B H 0.7433 -0.0584 0.1890 0.060 Uiso 1 1 calc R U
H15C H 0.6969 -0.0192 0.1086 0.060 Uiso 1 1 calc R U
C16 C 0.1162(2) 0.6043(5) 0.1801(3) 0.0191(11) Uani 1 1 d . .
H16 H 0.1234 0.6929 0.1686 0.023 Uiso 1 1 calc R U
C17 C 0.0867(3) 0.4325(5) 0.2269(3) 0.0215(12) Uani 1 1 d . .
H17 H 0.0696 0.3814 0.2545 0.026 Uiso 1 1 calc R U
C18 C 0.1129(3) 0.3849(5) 0.1831(3) 0.0247(12) Uani 1 1 d . .
H18 H 0.1179 0.2939 0.1735 0.030 Uiso 1 1 calc R U
C19 C 0.1590(3) 0.4889(6) 0.1003(3) 0.0292(14) Uani 1 1 d . .
H19A H 0.1582 0.5794 0.0810 0.035 Uiso 1 1 calc R U
H19B H 0.1298 0.4313 0.0608 0.035 Uiso 1 1 calc R U
C20 C 0.2298(3) 0.4361(6) 0.1283(3) 0.0245(12) Uani 1 1 d . .
H20A H 0.2324 0.3512 0.1536 0.029 Uiso 1 1 calc R U
H20B H 0.2605 0.5005 0.1627 0.029 Uiso 1 1 calc R U
C21 C 0.2523(3) 0.4134(6) 0.0688(3) 0.0287(13) Uani 1 1 d . .
H21A H 0.2212 0.3493 0.0346 0.034 Uiso 1 1 calc R U
H21B H 0.2490 0.4985 0.0435 0.034 Uiso 1 1 calc R U
C22 C 0.3230(3) 0.3610(6) 0.0936(3) 0.0324(14) Uani 1 1 d . .
H22A H 0.3255 0.2721 0.1153 0.039 Uiso 1 1 calc R U
H22B H 0.3538 0.4211 0.1307 0.039 Uiso 1 1 calc R U
C23 C 0.3468(3) 0.3494(7) 0.0332(3) 0.0355(15) Uani 1 1 d . .
H23A H 0.3170 0.2861 -0.0027 0.043 Uiso 1 1 calc R U
H23B H 0.3418 0.4374 0.0100 0.043 Uiso 1 1 calc R U
C24 C 0.4185(3) 0.3035(7) 0.0564(3) 0.0403(16) Uani 1 1 d . .
H24A H 0.4226 0.2116 0.0750 0.048 Uiso 1 1 calc R U
H24B H 0.4480 0.3613 0.0956 0.048 Uiso 1 1 calc R U
C25 C 0.4424(3) 0.3064(7) -0.0029(3) 0.0368(15) Uani 1 1 d . .
H25A H 0.4130 0.2477 -0.0417 0.044 Uiso 1 1 calc R U
H25B H 0.4374 0.3981 -0.0219 0.044 Uiso 1 1 calc R U
C26 C 0.5143(3) 0.2629(8) 0.0190(3) 0.0465(18) Uani 1 1 d . .
H26A H 0.5189 0.1692 0.0353 0.056 Uiso 1 1 calc R U
H26B H 0.5437 0.3181 0.0595 0.056 Uiso 1 1 calc R U
C27 C 0.5383(3) 0.2739(7) -0.0404(3) 0.0387(16) Uani 1 1 d . .
H27A H 0.5348 0.3681 -0.0557 0.046 Uiso 1 1 calc R U
H27B H 0.5078 0.2211 -0.0815 0.046 Uiso 1 1 calc R U
C28 C 0.6104(3) 0.2263(8) -0.0204(3) 0.0488(19) Uani 1 1 d . .
H28A H 0.6409 0.2767 0.0216 0.059 Uiso 1 1 calc R U
H28B H 0.6136 0.1310 -0.0072 0.059 Uiso 1 1 calc R U
C29 C 0.6331(3) 0.2434(7) -0.0792(3) 0.0405(16) Uani 1 1 d . .
H29A H 0.6319 0.3393 -0.0908 0.049 Uiso 1 1 calc R U
H29B H 0.6012 0.1968 -0.1219 0.049 Uiso 1 1 calc R U
C30 C 0.7034(3) 0.1906(8) -0.0613(4) 0.058(2) Uani 1 1 d . .
H30A H 0.7150 0.2049 -0.1017 0.070 Uiso 1 1 calc R U
H30B H 0.7355 0.2378 -0.0197 0.070 Uiso 1 1 calc R U
H30C H 0.7048 0.0952 -0.0509 0.070 Uiso 1 1 calc R U
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
O1 Mo1 O3 104.77(17) . .
O1 Mo1 O5 100.56(15) . .
O3 Mo1 O5 99.32(15) . .
O1 Mo1 O2 101.97(15) . .
O3 Mo1 O2 96.62(15) . .
O5 Mo1 O2 147.96(14) . .
O1 Mo1 O4 88.84(14) . .
O3 Mo1 O4 166.29(14) . .
O5 Mo1 O4 79.39(12) . .
O2 Mo1 O4 78.60(13) . .
O1 Mo1 O7 160.59(15) . 3
O3 Mo1 O7 94.21(15) . 3
O5 Mo1 O7 71.88(12) . 3
O2 Mo1 O7 79.41(12) . 3
O4 Mo1 O7 72.35(12) . 3
O6 Mo2 O4 107.99(17) . .
O6 Mo2 O8 106.03(16) . .
O4 Mo2 O8 110.25(15) . .
O6 Mo2 O7 107.53(17) . .
O4 Mo2 O7 111.32(15) . .
O8 Mo2 O7 113.40(15) . .
O9 Mo3 O10 105.62(16) . .
O9 Mo3 O5 100.02(15) . .
O10 Mo3 O5 100.48(15) . .
O9 Mo3 O11 94.75(15) . .
O10 Mo3 O11 99.90(15) . .
O5 Mo3 O11 150.50(13) . .
O9 Mo3 O8 166.50(14) . .
O10 Mo3 O8 86.70(14) . .
O5 Mo3 O8 82.73(13) . .
O11 Mo3 O8 77.39(13) . .
O9 Mo3 O7 95.31(14) . 3
O10 Mo3 O7 158.97(15) . 3
O5 Mo3 O7 73.37(12) . 3
O11 Mo3 O7 79.99(12) . 3
O8 Mo3 O7 72.68(12) . 3
O13 Mo4 O12 107.56(18) . .
O13 Mo4 O11 105.44(16) . .
O12 Mo4 O11 107.09(15) . .
O13 Mo4 O2 109.03(16) . 3
O12 Mo4 O2 108.02(16) . 3
O11 Mo4 O2 119.19(14) . 3
Mo4 O2 Mo1 134.9(2) 3 .
Mo2 O4 Mo1 124.26(17) . .
Mo3 O5 Mo1 118.88(17) . .
Mo2 O7 Mo3 137.43(17) . 3
Mo2 O7 Mo1 130.70(17) . 3
Mo3 O7 Mo1 90.29(11) 3 3
Mo2 O8 Mo3 123.14(16) . .
Mo4 O11 Mo3 128.76(18) . .
C1 N1 C3 109.2(4) . .
C1 N1 C4 125.9(4) . .
C3 N1 C4 124.8(4) . .
C1 N2 C2 109.5(4) . .
C1 N2 H2C 125.2 . .
C2 N2 H2C 125.2 . .
C16 N3 C18 109.2(4) . .
C16 N3 C19 125.9(4) . .
C18 N3 C19 124.8(4) . .
C16 N4 C17 108.9(4) . .
C16 N4 H4C 125.5 . .
C17 N4 H4C 125.5 . .
N2 C1 N1 107.2(4) . .
N2 C1 H1 126.4 . .
N1 C1 H1 126.4 . .
C3 C2 N2 107.3(5) . .
C3 C2 H2 126.3 . .
N2 C2 H2 126.3 . .
C2 C3 N1 106.7(4) . .
C2 C3 H3 126.7 . .
N1 C3 H3 126.7 . .
N1 C4 C5 113.3(4) . .
N1 C4 H4A 108.9 . .
C5 C4 H4A 108.9 . .
N1 C4 H4B 108.9 . .
C5 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
C4 C5 C6 110.4(4) . .
C4 C5 H5A 109.6 . .
C6 C5 H5A 109.6 . .
C4 C5 H5B 109.6 . .
C6 C5 H5B 109.6 . .
H5A C5 H5B 108.1 . .
C7 C6 C5 112.8(4) . .
C7 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
C7 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C8 C7 C6 112.3(4) . .
C8 C7 H7A 109.1 . .
C6 C7 H7A 109.1 . .
C8 C7 H7B 109.1 . .
C6 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
C9 C8 C7 114.0(5) . .
C9 C8 H8A 108.8 . .
C7 C8 H8A 108.8 . .
C9 C8 H8B 108.8 . .
C7 C8 H8B 108.8 . .
H8A C8 H8B 107.6 . .
C8 C9 C10 113.5(5) . .
C8 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
C8 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C11 C10 C9 113.6(5) . .
C11 C10 H10A 108.8 . .
C9 C10 H10A 108.8 . .
C11 C10 H10B 108.8 . .
C9 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C10 C11 C12 113.4(5) . .
C10 C11 H11A 108.9 . .
C12 C11 H11A 108.9 . .
C10 C11 H11B 108.9 . .
C12 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C13 C12 C11 113.6(5) . .
C13 C12 H12A 108.8 . .
C11 C12 H12A 108.8 . .
C13 C12 H12B 108.8 . .
C11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
C14 C13 C12 113.6(5) . .
C14 C13 H13A 108.8 . .
C12 C13 H13A 108.8 . .
C14 C13 H13B 108.8 . .
C12 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
C13 C14 C15 111.6(5) . .
C13 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
C13 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 N4 108.5(4) . .
N3 C16 H16 125.8 . .
N4 C16 H16 125.8 . .
C18 C17 N4 107.0(4) . .
C18 C17 H17 126.5 . .
N4 C17 H17 126.5 . .
C17 C18 N3 106.4(5) . .
C17 C18 H18 126.8 . .
N3 C18 H18 126.8 . .
N3 C19 C20 113.6(4) . .
N3 C19 H19A 108.8 . .
C20 C19 H19A 108.8 . .
N3 C19 H19B 108.8 . .
C20 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
C19 C20 C21 111.4(4) . .
C19 C20 H20A 109.3 . .
C21 C20 H20A 109.3 . .
C19 C20 H20B 109.3 . .
C21 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C22 C21 C20 113.9(4) . .
C22 C21 H21A 108.8 . .
C20 C21 H21A 108.8 . .
C22 C21 H21B 108.8 . .
C20 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C21 C22 C23 113.0(4) . .
C21 C22 H22A 109.0 . .
C23 C22 H22A 109.0 . .
C21 C22 H22B 109.0 . .
C23 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C24 C23 C22 114.7(5) . .
C24 C23 H23A 108.6 . .
C22 C23 H23A 108.6 . .
C24 C23 H23B 108.6 . .
C22 C23 H23B 108.6 . .
H23A C23 H23B 107.6 . .
C23 C24 C25 113.3(5) . .
C23 C24 H24A 108.9 . .
C25 C24 H24A 108.9 . .
C23 C24 H24B 108.9 . .
C25 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
C26 C25 C24 114.5(5) . .
C26 C25 H25A 108.6 . .
C24 C25 H25A 108.6 . .
C26 C25 H25B 108.6 . .
C24 C25 H25B 108.6 . .
H25A C25 H25B 107.6 . .
C25 C26 C27 113.5(5) . .
C25 C26 H26A 108.9 . .
C27 C26 H26A 108.9 . .
C25 C26 H26B 108.9 . .
C27 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
C26 C27 C28 114.6(5) . .
C26 C27 H27A 108.6 . .
C28 C27 H27A 108.6 . .
C26 C27 H27B 108.6 . .
C28 C27 H27B 108.6 . .
H27A C27 H27B 107.6 . .
C29 C28 C27 113.1(5) . .
C29 C28 H28A 108.9 . .
C27 C28 H28A 108.9 . .
C29 C28 H28B 108.9 . .
C27 C28 H28B 108.9 . .
H28A C28 H28B 107.8 . .
C28 C29 C30 113.7(5) . .
C28 C29 H29A 108.8 . .
C30 C29 H29A 108.8 . .
C28 C29 H29B 108.8 . .
C30 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.682(3) .
Mo1 O3 1.696(3) .
Mo1 O5 1.935(3) .
Mo1 O2 1.951(3) .
Mo1 O4 2.346(3) .
Mo1 O7 2.350(3) 3
Mo2 O6 1.694(4) .
Mo2 O4 1.761(3) .
Mo2 O8 1.794(3) .
Mo2 O7 1.828(3) .
Mo3 O9 1.705(3) .
Mo3 O10 1.706(3) .
Mo3 O5 1.902(3) .
Mo3 O11 1.981(3) .
Mo3 O8 2.305(3) .
Mo3 O7 2.310(3) 3
Mo4 O13 1.691(4) .
Mo4 O12 1.715(3) .
Mo4 O11 1.841(3) .
Mo4 O2 1.843(3) 3
O2 Mo4 1.843(3) 3
O7 Mo3 2.310(3) 3
O7 Mo1 2.350(3) 3
N1 C1 1.340(6) .
N1 C3 1.379(6) .
N1 C4 1.476(6) .
N2 C1 1.333(6) .
N2 C2 1.369(6) .
N2 H2C 0.8800 .
N3 C16 1.318(6) .
N3 C18 1.389(6) .
N3 C19 1.479(6) .
N4 C16 1.322(6) .
N4 C17 1.384(7) .
N4 H4C 0.8800 .
C1 H1 0.9500 .
C2 C3 1.348(7) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.522(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.526(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.520(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.518(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.515(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.524(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.522(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.525(8) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.524(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.519(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.542(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16 0.9500 .
C17 C18 1.345(7) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.508(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.518(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.509(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.542(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.510(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.519(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.510(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.525(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.532(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.500(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.519(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2C O8 2_545 2.887(6) 0.880 2.029 164.7 no
N2 H2C O12 2_545 2.992(6) 0.880 2.569 110.4 no
N4 H4C O9 1_565 2.925(5) 0.880 2.412 117.5 no
N4 H4C O10 2_555 2.950(7) 0.880 2.333 127.3 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O6 Mo2 O4 Mo1 155.64(19) . .
O8 Mo2 O4 Mo1 40.2(2) . .
O7 Mo2 O4 Mo1 -86.5(2) . .
O6 Mo2 O7 Mo3 81.4(3) . 3
O4 Mo2 O7 Mo3 -36.7(3) . 3
O8 Mo2 O7 Mo3 -161.7(2) . 3
O6 Mo2 O7 Mo1 -79.7(3) . 3
O4 Mo2 O7 Mo1 162.2(2) . 3
O8 Mo2 O7 Mo1 37.2(3) . 3
O6 Mo2 O8 Mo3 -153.3(2) . .
O4 Mo2 O8 Mo3 -36.6(2) . .
O7 Mo2 O8 Mo3 88.9(2) . .
O13 Mo4 O11 Mo3 -166.8(2) . .
O12 Mo4 O11 Mo3 -52.4(2) . .
O2 Mo4 O11 Mo3 70.4(3) 3 .
C2 N2 C1 N1 -0.2(6) . .
C3 N1 C1 N2 -0.4(5) . .
C4 N1 C1 N2 -177.1(4) . .
C1 N2 C2 C3 0.8(6) . .
N2 C2 C3 N1 -1.0(6) . .
C1 N1 C3 C2 0.9(5) . .
C4 N1 C3 C2 177.6(4) . .
C1 N1 C4 C5 -10.0(7) . .
C3 N1 C4 C5 173.9(4) . .
N1 C4 C5 C6 -176.9(4) . .
C4 C5 C6 C7 -177.3(4) . .
C5 C6 C7 C8 -178.4(4) . .
C6 C7 C8 C9 -175.3(5) . .
C7 C8 C9 C10 -174.0(5) . .
C8 C9 C10 C11 -176.1(5) . .
C9 C10 C11 C12 -173.8(5) . .
C10 C11 C12 C13 -179.7(5) . .
C11 C12 C13 C14 179.7(5) . .
C12 C13 C14 C15 177.3(5) . .
C18 N3 C16 N4 0.5(6) . .
C19 N3 C16 N4 176.6(5) . .
C17 N4 C16 N3 -0.4(6) . .
C16 N4 C17 C18 0.1(5) . .
N4 C17 C18 N3 0.1(6) . .
C16 N3 C18 C17 -0.4(6) . .
C19 N3 C18 C17 -176.5(5) . .
C16 N3 C19 C20 113.1(6) . .
C18 N3 C19 C20 -71.4(7) . .
N3 C19 C20 C21 171.9(5) . .
C19 C20 C21 C22 179.8(5) . .
C20 C21 C22 C23 -175.3(5) . .
C21 C22 C23 C24 177.2(6) . .
C22 C23 C24 C25 -174.3(6) . .
C23 C24 C25 C26 179.2(6) . .
C24 C25 C26 C27 -176.8(6) . .
C25 C26 C27 C28 -178.2(6) . .
C26 C27 C28 C29 -177.8(6) . .
C27 C28 C29 C30 -177.2(6) . .
