#------------------------------------------------------------------------------
#$Date: 2015-07-08 23:15:31 +0300 (Wed, 08 Jul 2015) $
#$Revision: 141327 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/33/4343326.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_4343326
loop_
_publ_author_name
'Zhu, Li'
'Chen, Kun'
'Hao, Jian'
'Wei, Zheyu'
'Zhang, Haocheng'
'Yin, Panchao'
'Wei, Yongge'
_publ_section_title
;
 Synthesis and Crystallization Behavior of Surfactants with Hexamolybdate
 as the Polar Headgroup.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6075
_journal_page_last               6077
_journal_paper_doi               10.1021/acs.inorgchem.5b00903
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C52 H105 Mo6 N3 O22'
_chemical_formula_weight         1700.02
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.371(3)
_cell_length_b                   18.924(4)
_cell_length_c                   30.565(6)
_cell_measurement_temperature    296(2)
_cell_volume                     7028(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_laue_measured_fraction_full 0.984
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            48869
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.065
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         12188
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0536P)²+91.2856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9991
_reflns_number_total             12188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00903_si_002.cif
_cod_data_source_block           C6
_cod_depositor_comments
'Adding full bibliography for 4343325--4343327.cif.'
_cod_database_code               4343326
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.608
_shelx_estimated_absorpt_t_max   0.733
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.41587(7) 0.45108(4) 0.71845(3) 0.0255(2) Uani 1 1 d . . . . .
Mo2 Mo 0.20316(7) 0.55862(4) 0.68882(3) 0.0261(2) Uani 1 1 d . . . . .
Mo3 Mo 0.43075(7) 0.58302(4) 0.64904(3) 0.0279(2) Uani 1 1 d . . . . .
Mo4 Mo 0.41887(6) 0.41796(4) 0.61249(3) 0.0247(2) Uani 1 1 d . . . . .
Mo5 Mo 0.19355(6) 0.39790(4) 0.65143(3) 0.02278(19) Uani 1 1 d . . . . .
Mo6 Mo 0.20656(7) 0.52610(4) 0.58264(3) 0.0248(2) Uani 1 1 d . . . . .
O1 O 0.3087(5) 0.4870(3) 0.65040(19) 0.0214(13) Uani 1 1 d . . . . .
O2 O 0.3111(5) 0.3540(3) 0.6228(2) 0.0264(14) Uani 1 1 d . . . . .
O3 O 0.1337(5) 0.4390(3) 0.5951(2) 0.0281(14) Uani 1 1 d . . . . .
O4 O 0.4890(5) 0.4078(3) 0.6759(2) 0.0268(14) Uani 1 1 d . . . . .
O5 O 0.4865(5) 0.5401(3) 0.7051(2) 0.0300(15) Uani 1 1 d . . . . .
O6 O 0.3180(5) 0.4613(3) 0.56532(19) 0.0250(14) Uani 1 1 d . . . . .
O7 O 0.5039(5) 0.3695(3) 0.5870(2) 0.0323(15) Uani 1 1 d . . . . .
O8 O 0.3037(5) 0.3832(3) 0.7076(2) 0.0284(15) Uani 1 1 d . . . . .
O9 O 0.4944(5) 0.5112(3) 0.6196(2) 0.0286(15) Uani 1 1 d . . . . .
O10 O 0.3191(5) 0.5936(3) 0.5943(2) 0.0290(15) Uani 1 1 d . . . . .
O11 O 0.3056(6) 0.5164(3) 0.73629(19) 0.0304(15) Uani 1 1 d . . . . .
O12 O 0.3124(6) 0.6211(3) 0.6778(2) 0.0340(16) Uani 1 1 d . . . . .
O13 O 0.5129(6) 0.6540(4) 0.6468(2) 0.0393(18) Uani 1 1 d . . . . .
O14 O 0.1262(5) 0.4669(3) 0.6824(2) 0.0308(15) Uani 1 1 d . . . . .
O15 O 0.1324(5) 0.5695(3) 0.6250(2) 0.0267(14) Uani 1 1 d . . . . .
O16 O 0.1324(5) 0.5517(4) 0.5327(2) 0.0351(16) Uani 1 1 d . . . . .
O17 O 0.1223(6) 0.6098(4) 0.7153(2) 0.0373(17) Uani 1 1 d . . . . .
O18 O 0.4939(6) 0.4286(4) 0.7683(2) 0.0383(17) Uani 1 1 d . . . . .
O19 O -0.0712(6) 0.0573(4) 0.6628(3) 0.053(2) Uani 1 1 d . . . . .
O20 O -0.2444(6) 0.0936(4) 0.6609(3) 0.0453(19) Uani 1 1 d . . . . .
N1 N 0.1120(6) 0.3222(4) 0.6526(3) 0.0254(17) Uani 1 1 d . . . . .
N2 N 0.7828(6) 0.5384(4) 0.5817(3) 0.0310(19) Uani 1 1 d . . . . .
N3 N 0.5678(7) 0.6648(4) 0.8147(3) 0.0325(19) Uani 1 1 d . . . . .
C1 C 0.0610(8) 0.2577(6) 0.6545(3) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.0058(8) 0.2429(5) 0.6894(3) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.0000 0.2773 0.7106 0.038 Uiso 0.128(18) 1 calc R U P A 2
C3 C -0.0395(9) 0.1779(6) 0.6921(4) 0.043(3) Uani 1 1 d . . . . .
H3A H -0.0759 0.1676 0.7153 0.052 Uiso 1 1 calc R U . . .
C4 C -0.0316(8) 0.1270(5) 0.6601(4) 0.039(3) Uani 1 1 d . . . . .
C5 C 0.0210(8) 0.1400(5) 0.6244(4) 0.036(2) Uani 1 1 d . . . . .
H5A H 0.0234 0.1059 0.6027 0.043 Uiso 1 1 calc R U . . .
C6 C 0.0691(7) 0.2051(5) 0.6226(3) 0.029(2) Uani 1 1 d . U . . .
H6A H 0.1077 0.2147 0.5999 0.035 Uiso 0.872(18) 1 calc R U P A 1
C7 C -0.0075(9) 0.3023(6) 0.7219(4) 0.036(3) Uani 0.872(18) 1 d . . P A 1
H7A H -0.0329 0.2829 0.7472 0.054 Uiso 0.872(18) 1 calc R U P A 1
H7B H -0.0601 0.3361 0.7073 0.054 Uiso 0.872(18) 1 calc R U P A 1
H7C H 0.0621 0.3253 0.7316 0.054 Uiso 0.872(18) 1 calc R U P A 1
C7B C 0.112(6) 0.228(4) 0.582(2) 0.023(10) Uani 0.128(18) 1 d . U P A 2
H7B1 H 0.1776 0.2489 0.5901 0.034 Uiso 0.128(18) 1 calc R U P A 2
H7B2 H 0.0641 0.2585 0.5660 0.034 Uiso 0.128(18) 1 calc R U P A 2
H7B3 H 0.1190 0.1898 0.5649 0.034 Uiso 0.128(18) 1 calc R U P A 2
C8 C -0.1796(9) 0.0469(6) 0.6657(4) 0.040(3) Uani 1 1 d . . . . .
C9 C -0.1984(10) -0.0281(6) 0.6767(4) 0.048(3) Uani 1 1 d . . . . .
H9A H -0.1791 -0.0344 0.7087 0.058 Uiso 1 1 calc R U . . .
H9B H -0.1504 -0.0581 0.6631 0.058 Uiso 1 1 calc R U . . .
C10 C -0.3161(10) -0.0511(6) 0.6610(4) 0.052(3) Uani 1 1 d . . . . .
H10A H -0.3646 -0.0169 0.6710 0.062 Uiso 1 1 calc R U . . .
H10B H -0.3273 -0.0961 0.6746 0.062 Uiso 1 1 calc R U . . .
C11 C -0.3477(12) -0.0585(8) 0.6108(5) 0.067(4) Uani 1 1 d . . . . .
H11A H -0.3052 -0.0969 0.6015 0.081 Uiso 1 1 calc R U . . .
H11B H -0.3265 -0.0156 0.5973 0.081 Uiso 1 1 calc R U . . .
C12 C -0.4686(15) -0.0724(10) 0.5925(6) 0.100(6) Uani 1 1 d . . . . .
H12A H -0.4802 -0.0721 0.5602 0.120 Uiso 1 1 calc R U . . .
H12B H -0.5117 -0.0341 0.6015 0.120 Uiso 1 1 calc R U . . .
C13 C -0.5108(17) -0.1420(10) 0.6076(8) 0.127(8) Uani 1 1 d . . . . .
H13A H -0.5851 -0.1495 0.5924 0.191 Uiso 1 1 calc R U . . .
H13B H -0.5087 -0.1404 0.6391 0.191 Uiso 1 1 calc R U . . .
H13C H -0.4651 -0.1799 0.6009 0.191 Uiso 1 1 calc R U . . .
C21 C 0.8382(8) 0.4691(5) 0.5739(3) 0.030(2) Uani 1 1 d . . . . .
H21A H 0.9138 0.4706 0.5898 0.036 Uiso 1 1 calc R U . . .
H21B H 0.8398 0.4651 0.5424 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7834(9) 0.4031(6) 0.5884(4) 0.042(3) Uani 1 1 d . . . . .
H22A H 0.7862 0.4049 0.6203 0.050 Uiso 1 1 calc R U . . .
H22B H 0.7067 0.4023 0.5739 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8389(9) 0.3358(6) 0.5771(4) 0.042(3) Uani 1 1 d . . . . .
H23A H 0.9160 0.3366 0.5912 0.050 Uiso 1 1 calc R U . . .
H23B H 0.8348 0.3331 0.5451 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7832(11) 0.2701(7) 0.5930(5) 0.065(4) Uani 1 1 d . . . . .
H24A H 0.8195 0.2282 0.5855 0.097 Uiso 1 1 calc R U . . .
H24B H 0.7072 0.2689 0.5787 0.097 Uiso 1 1 calc R U . . .
H24C H 0.7883 0.2725 0.6247 0.097 Uiso 1 1 calc R U . . .
C31 C 0.7625(9) 0.5422(6) 0.6286(3) 0.043(3) Uani 1 1 d . . . . .
H31A H 0.7280 0.5873 0.6322 0.052 Uiso 1 1 calc R U . . .
H31B H 0.7099 0.5057 0.6321 0.052 Uiso 1 1 calc R U . . .
C32 C 0.8604(11) 0.5344(8) 0.6655(4) 0.065(4) Uani 1 1 d . U . . .
H32A H 0.9062 0.5763 0.6670 0.078 Uiso 1 1 calc R U . . .
H32B H 0.9040 0.4941 0.6597 0.078 Uiso 1 1 calc R U . . .
C33 C 0.8216(12) 0.5238(10) 0.7114(4) 0.080(4) Uani 1 1 d D U . . .
H33A H 0.7843 0.5663 0.7182 0.096 Uiso 1 1 calc R U . . .
H33B H 0.7688 0.4854 0.7083 0.096 Uiso 1 1 calc R U . . .
C34 C 0.9139(11) 0.5077(9) 0.7497(4) 0.076(4) Uani 1 1 d D U . . .
H34A H 0.8844 0.5009 0.7763 0.114 Uiso 1 1 calc R U . . .
H34B H 0.9650 0.5463 0.7539 0.114 Uiso 1 1 calc R U . . .
H34C H 0.9511 0.4654 0.7434 0.114 Uiso 1 1 calc R U . . .
C41 C 0.8540(8) 0.5989(6) 0.5720(4) 0.041(3) Uani 1 1 d . . . . .
H41A H 0.9251 0.5947 0.5916 0.049 Uiso 1 1 calc R U . . .
H41B H 0.8209 0.6426 0.5796 0.049 Uiso 1 1 calc R U . . .
C42 C 0.8733(9) 0.6052(6) 0.5242(4) 0.044(3) Uani 1 1 d D . . . .
H42A H 0.8031 0.6001 0.5041 0.053 Uiso 1 1 calc R U . . .
H42B H 0.9196 0.5662 0.5186 0.053 Uiso 1 1 calc R U . . .
C43 C 0.9273(11) 0.6750(6) 0.5126(7) 0.083(5) Uani 1 1 d D U . . .
H43C H 0.9349 0.7047 0.5389 0.100 Uiso 0.23(3) 1 calc R U P B 2
H43D H 1.0013 0.6630 0.5089 0.100 Uiso 0.23(3) 1 calc R U P B 2
H43A H 0.9857 0.6882 0.5371 0.100 Uiso 0.77(3) 1 calc R U P B 1
H43B H 0.9596 0.6679 0.4864 0.100 Uiso 0.77(3) 1 calc R U P B 1
C44 C 0.8438(15) 0.7332(9) 0.5040(11) 0.096(8) Uani 0.77(3) 1 d D U P B 1
H44A H 0.8778 0.7752 0.5095 0.144 Uiso 0.77(3) 1 calc R U P B 1
H44B H 0.7944 0.7277 0.5220 0.144 Uiso 0.77(3) 1 calc R U P B 1
H44C H 0.8090 0.7316 0.4754 0.144 Uiso 0.77(3) 1 calc R U P B 1
C45 C 0.878(5) 0.722(3) 0.473(2) 0.083(10) Uani 0.23(3) 1 d D U P B 2
H45A H 0.8719 0.6951 0.4456 0.125 Uiso 0.23(3) 1 calc R U P B 2
H45B H 0.9253 0.7619 0.4714 0.125 Uiso 0.23(3) 1 calc R U P B 2
H45C H 0.8066 0.7381 0.4760 0.125 Uiso 0.23(3) 1 calc R U P B 2
C51 C 0.6705(7) 0.5408(5) 0.5507(3) 0.029(2) Uani 1 1 d . . . . .
H51A H 0.6233 0.5059 0.5608 0.034 Uiso 1 1 calc R U . . .
H51B H 0.6801 0.5269 0.5211 0.034 Uiso 1 1 calc R U . . .
C52 C 0.6110(8) 0.6122(5) 0.5471(3) 0.029(2) Uani 1 1 d . . . . .
H52A H 0.6501 0.6459 0.5319 0.035 Uiso 1 1 calc R U . . .
H52B H 0.6094 0.6303 0.5767 0.035 Uiso 1 1 calc R U . . .
C53 C 0.4926(7) 0.6031(5) 0.5211(3) 0.030(2) Uani 1 1 d D . . . .
H53A H 0.4950 0.5862 0.4913 0.036 Uiso 1 1 calc R U . . .
H53B H 0.4551 0.5678 0.5358 0.036 Uiso 1 1 calc R U . . .
C54 C 0.4283(9) 0.6716(5) 0.5178(4) 0.039(3) Uani 1 1 d D . . . .
H54A H 0.3552 0.6638 0.5014 0.059 Uiso 1 1 calc R U . . .
H54B H 0.4645 0.7065 0.5028 0.059 Uiso 1 1 calc R U . . .
H54C H 0.4245 0.6881 0.5472 0.059 Uiso 1 1 calc R U . . .
C61 C 0.4498(8) 0.6730(5) 0.7882(3) 0.031(2) Uani 1 1 d . . . . .
H61A H 0.4002 0.6457 0.8027 0.037 Uiso 1 1 calc R U . . .
H61B H 0.4464 0.6537 0.7585 0.037 Uiso 1 1 calc R U . . .
C62 C 0.4105(10) 0.7507(6) 0.7842(4) 0.051(3) Uani 1 1 d . . . . .
H62A H 0.4076 0.7690 0.8136 0.061 Uiso 1 1 calc R U . . .
H62B H 0.4629 0.7790 0.7718 0.061 Uiso 1 1 calc R U . . .
C63 C 0.2995(9) 0.7571(5) 0.7552(4) 0.044(3) Uani 1 1 d D . . . .
H63A H 0.2454 0.7349 0.7699 0.053 Uiso 1 1 calc R U . . .
H63B H 0.2996 0.7320 0.7275 0.053 Uiso 1 1 calc R U . . .
C64 C 0.2668(12) 0.8324(6) 0.7449(6) 0.079(5) Uani 1 1 d D . . . .
H64A H 0.2632 0.8570 0.7721 0.118 Uiso 1 1 calc R U . . .
H64B H 0.1960 0.8338 0.7256 0.118 Uiso 1 1 calc R U . . .
H64C H 0.3203 0.8548 0.7305 0.118 Uiso 1 1 calc R U . . .
C71 C 0.6490(8) 0.7076(5) 0.7954(3) 0.033(2) Uani 1 1 d . . . . .
H71A H 0.7223 0.6958 0.8112 0.040 Uiso 1 1 calc R U . . .
H71B H 0.6366 0.7571 0.8011 0.040 Uiso 1 1 calc R U . . .
C72 C 0.6466(10) 0.6986(7) 0.7457(4) 0.051(3) Uani 1 1 d . . . . .
H72A H 0.5757 0.7139 0.7292 0.061 Uiso 1 1 calc R U . . .
H72B H 0.6558 0.6491 0.7392 0.061 Uiso 1 1 calc R U . . .
C73 C 0.7383(10) 0.7419(6) 0.7310(4) 0.048(3) Uani 1 1 d D . . . .
H73A H 0.7313 0.7905 0.7401 0.058 Uiso 1 1 calc R U . . .
H73B H 0.8084 0.7245 0.7470 0.058 Uiso 1 1 calc R U . . .
C74 C 0.7415(12) 0.7416(8) 0.6821(4) 0.074(5) Uani 1 1 d D . . . .
H74A H 0.7842 0.7810 0.6752 0.110 Uiso 1 1 calc R U . . .
H74B H 0.6679 0.7451 0.6653 0.110 Uiso 1 1 calc R U . . .
H74C H 0.7744 0.6984 0.6746 0.110 Uiso 1 1 calc R U . . .
C81 C 0.5761(8) 0.6888(5) 0.8629(3) 0.032(2) Uani 1 1 d . . . . .
H81A H 0.6524 0.6850 0.8778 0.038 Uiso 1 1 calc R U . . .
H81B H 0.5560 0.7383 0.8628 0.038 Uiso 1 1 calc R U . . .
C82 C 0.5055(9) 0.6484(6) 0.8903(3) 0.040(3) Uani 1 1 d D . . . .
H82A H 0.5247 0.5987 0.8908 0.048 Uiso 1 1 calc R U . . .
H82B H 0.4286 0.6529 0.8764 0.048 Uiso 1 1 calc R U . . .
C83 C 0.5223(11) 0.6765(6) 0.9383(4) 0.054(3) Uani 1 1 d D U . . .
H83C H 0.4777 0.6501 0.9554 0.065 Uiso 0.12(2) 1 calc R U P C 2
H83D H 0.5017 0.7260 0.9383 0.065 Uiso 0.12(2) 1 calc R U P C 2
H83A H 0.5991 0.6717 0.9523 0.065 Uiso 0.88(2) 1 calc R U P C 1
H83B H 0.5035 0.7263 0.9379 0.065 Uiso 0.88(2) 1 calc R U P C 1
C84 C 0.4511(13) 0.6361(8) 0.9646(4) 0.064(5) Uani 0.88(2) 1 d D U P C 1
H84A H 0.4725 0.6475 0.9956 0.096 Uiso 0.88(2) 1 calc R U P C 1
H84B H 0.4602 0.5863 0.9605 0.096 Uiso 0.88(2) 1 calc R U P C 1
H84C H 0.3754 0.6488 0.9545 0.096 Uiso 0.88(2) 1 calc R U P C 1
C85 C 0.646(3) 0.667(6) 0.9584(19) 0.071(15) Uani 0.12(2) 1 d D U P C 2
H85A H 0.6849 0.7102 0.9545 0.107 Uiso 0.12(2) 1 calc R U P C 2
H85B H 0.6759 0.6292 0.9435 0.107 Uiso 0.12(2) 1 calc R U P C 2
H85C H 0.6549 0.6568 0.9896 0.107 Uiso 0.12(2) 1 calc R U P C 2
C91 C 0.5938(8) 0.5849(5) 0.8122(3) 0.031(2) Uani 1 1 d . . . . .
H91A H 0.5358 0.5582 0.8221 0.038 Uiso 1 1 calc R U . . .
H91B H 0.5928 0.5724 0.7814 0.038 Uiso 1 1 calc R U . . .
C92 C 0.7021(9) 0.5629(5) 0.8395(4) 0.041(3) Uani 1 1 d . . . . .
H92A H 0.7055 0.5768 0.8702 0.049 Uiso 1 1 calc R U . . .
H92B H 0.7613 0.5867 0.8285 0.049 Uiso 1 1 calc R U . . .
C93 C 0.7167(9) 0.4837(6) 0.8368(4) 0.041(3) Uani 1 1 d . . . . .
H93A H 0.7152 0.4706 0.8060 0.049 Uiso 1 1 calc R U . . .
H93B H 0.6553 0.4605 0.8464 0.049 Uiso 1 1 calc R U . . .
C94 C 0.8251(10) 0.4571(6) 0.8655(4) 0.051(3) Uani 1 1 d . . . . .
H94A H 0.8280 0.4065 0.8640 0.076 Uiso 1 1 calc R U . . .
H94B H 0.8284 0.4713 0.8959 0.076 Uiso 1 1 calc R U . . .
H94C H 0.8864 0.4770 0.8546 0.076 Uiso 1 1 calc R U . . .
O100 O 0.136(2) 0.0822(10) 0.5359(6) 0.084(9) Uani 0.54(3) 1 d D U P D 1
C100 C 0.160(2) 0.0584(15) 0.5025(7) 0.063(7) Uani 0.54(3) 1 d D U P D 1
C101 C 0.084(3) 0.065(3) 0.4591(9) 0.099(12) Uani 0.54(3) 1 d D U P D 1
H10C H 0.1161 0.0436 0.4362 0.148 Uiso 0.54(3) 1 calc R U P D 1
H10D H 0.0154 0.0428 0.4606 0.148 Uiso 0.54(3) 1 calc R U P D 1
H10E H 0.0712 0.1146 0.4522 0.148 Uiso 0.54(3) 1 calc R U P D 1
C102 C 0.267(2) 0.0201(18) 0.5076(10) 0.079(9) Uani 0.54(3) 1 d D U P D 1
H10F H 0.2771 0.0036 0.4790 0.118 Uiso 0.54(3) 1 calc R U P D 1
H10G H 0.3256 0.0515 0.5198 0.118 Uiso 0.54(3) 1 calc R U P D 1
H10H H 0.2660 -0.0194 0.5272 0.118 Uiso 0.54(3) 1 calc R U P D 1
O300 O 0.057(5) 0.021(6) 0.505(3) 0.41(4) Uani 0.46(3) 1 d D U P D 2
C300 C 0.126(5) 0.036(7) 0.483(3) 0.41(4) Uani 0.46(3) 1 d D U P D 2
C301 C 0.085(8) 0.064(8) 0.437(3) 0.40(5) Uani 0.46(3) 1 d D U P D 2
H30C H 0.1468 0.0746 0.4235 0.607 Uiso 0.46(3) 1 calc R U P D 2
H30D H 0.0397 0.0290 0.4201 0.607 Uiso 0.46(3) 1 calc R U P D 2
H30E H 0.0430 0.1061 0.4390 0.607 Uiso 0.46(3) 1 calc R U P D 2
C302 C 0.238(5) 0.051(6) 0.508(3) 0.39(5) Uani 0.46(3) 1 d D U P D 2
H30F H 0.2856 0.0632 0.4881 0.578 Uiso 0.46(3) 1 calc R U P D 2
H30G H 0.2348 0.0903 0.5284 0.578 Uiso 0.46(3) 1 calc R U P D 2
H30H H 0.2659 0.0104 0.5254 0.578 Uiso 0.46(3) 1 calc R U P D 2
O200 O 0.1074(7) 0.7883(4) 0.5839(3) 0.057(2) Uani 1 1 d . . . . .
C201 C 0.1140(16) 0.7494(7) 0.6237(5) 0.084(5) Uani 1 1 d . . . . .
H20C H 0.1804 0.7622 0.6445 0.101 Uiso 1 1 calc R U . . .
H20D H 0.1169 0.6993 0.6175 0.101 Uiso 1 1 calc R U . . .
C202 C 0.0139(16) 0.7654(9) 0.6440(5) 0.091(6) Uani 1 1 d . . . . .
H20G H 0.0208 0.7418 0.6722 0.137 Uiso 1 1 calc R U . . .
H20H H -0.0511 0.7489 0.6243 0.137 Uiso 1 1 calc R U . . .
H20I H 0.0086 0.8154 0.6482 0.137 Uiso 1 1 calc R U . . .
C203 C 0.1963(11) 0.7696(8) 0.5623(6) 0.075(5) Uani 1 1 d . . . . .
H20E H 0.1916 0.7201 0.5538 0.090 Uiso 1 1 calc R U . . .
H20F H 0.2665 0.7777 0.5819 0.090 Uiso 1 1 calc R U . . .
C204 C 0.1845(16) 0.8153(10) 0.5226(7) 0.103(6) Uani 1 1 d . . . . .
H20J H 0.2489 0.8110 0.5095 0.154 Uiso 1 1 calc R U . . .
H20K H 0.1761 0.8635 0.5312 0.154 Uiso 1 1 calc R U . . .
H20L H 0.1209 0.8011 0.5014 0.154 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 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'
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_3
O18 Mo1 O8 105.3(3) .
O18 Mo1 O4 104.1(3) .
O8 Mo1 O4 90.9(3) .
O18 Mo1 O5 101.5(3) .
O8 Mo1 O5 152.8(3) .
O4 Mo1 O5 86.5(3) .
O18 Mo1 O11 102.3(3) .
O8 Mo1 O11 87.2(3) .
O4 Mo1 O11 153.1(3) .
O5 Mo1 O11 83.1(3) .
O18 Mo1 O1 177.7(3) .
O8 Mo1 O1 76.5(2) .
O4 Mo1 O1 77.3(2) .
O5 Mo1 O1 76.6(2) .
O11 Mo1 O1 76.2(2) .
O17 Mo2 O12 103.6(3) .
O17 Mo2 O11 104.0(3) .
O12 Mo2 O11 90.1(3) .
O17 Mo2 O14 103.4(3) .
O12 Mo2 O14 152.7(3) .
O11 Mo2 O14 86.9(3) .
O17 Mo2 O15 102.5(3) .
O12 Mo2 O15 87.6(3) .
O11 Mo2 O15 153.2(3) .
O14 Mo2 O15 83.0(3) .
O17 Mo2 O1 177.9(3) .
O12 Mo2 O1 77.7(2) .
O11 Mo2 O1 77.7(2) .
O14 Mo2 O1 75.2(2) .
O15 Mo2 O1 75.7(2) .
O13 Mo3 O9 104.2(3) .
O13 Mo3 O5 104.8(3) .
O9 Mo3 O5 90.5(3) .
O13 Mo3 O10 102.5(3) .
O9 Mo3 O10 87.5(3) .
O5 Mo3 O10 152.3(3) .
O13 Mo3 O12 103.2(3) .
O9 Mo3 O12 152.4(3) .
O5 Mo3 O12 85.9(3) .
O10 Mo3 O12 83.2(3) .
O13 Mo3 O1 177.3(3) .
O9 Mo3 O1 77.3(2) .
O5 Mo3 O1 77.4(2) .
O10 Mo3 O1 75.2(2) .
O12 Mo3 O1 75.2(2) .
O7 Mo4 O2 104.6(3) .
O7 Mo4 O6 105.0(3) .
O2 Mo4 O6 91.2(3) .
O7 Mo4 O4 101.7(3) .
O2 Mo4 O4 88.1(3) .
O6 Mo4 O4 152.5(3) .
O7 Mo4 O9 102.2(3) .
O2 Mo4 O9 152.9(3) .
O6 Mo4 O9 85.9(3) .
O4 Mo4 O9 82.4(3) .
O7 Mo4 O1 177.2(3) .
O2 Mo4 O1 77.2(2) .
O6 Mo4 O1 77.0(2) .
O4 Mo4 O1 76.0(2) .
O9 Mo4 O1 75.9(2) .
N1 Mo5 O14 104.1(3) .
N1 Mo5 O3 103.0(3) .
O14 Mo5 O3 92.1(3) .
N1 Mo5 O8 99.8(3) .
O14 Mo5 O8 87.7(3) .
O3 Mo5 O8 156.6(3) .
N1 Mo5 O2 97.9(3) .
O14 Mo5 O2 157.4(3) .
O3 Mo5 O2 88.0(3) .
O8 Mo5 O2 83.4(3) .
N1 Mo5 O1 175.0(3) .
O14 Mo5 O1 80.0(2) .
O3 Mo5 O1 79.5(2) .
O8 Mo5 O1 77.4(2) .
O2 Mo5 O1 77.8(2) .
O16 Mo6 O10 103.5(3) .
O16 Mo6 O15 103.9(3) .
O10 Mo6 O15 90.7(3) .
O16 Mo6 O3 103.1(3) .
O10 Mo6 O3 153.2(3) .
O15 Mo6 O3 86.1(3) .
O16 Mo6 O6 102.8(3) .
O10 Mo6 O6 86.8(3) .
O15 Mo6 O6 153.1(3) .
O3 Mo6 O6 84.3(3) .
O16 Mo6 O1 178.0(3) .
O10 Mo6 O1 77.8(2) .
O15 Mo6 O1 77.5(2) .
O3 Mo6 O1 75.6(2) .
O6 Mo6 O1 75.7(2) .
Mo5 O1 Mo6 90.7(2) .
Mo5 O1 Mo4 91.1(2) .
Mo6 O1 Mo4 90.4(2) .
Mo5 O1 Mo2 90.7(2) .
Mo6 O1 Mo2 90.1(2) .
Mo4 O1 Mo2 178.2(3) .
Mo5 O1 Mo1 91.4(2) .
Mo6 O1 Mo1 177.9(3) .
Mo4 O1 Mo1 89.6(2) .
Mo2 O1 Mo1 89.9(2) .
Mo5 O1 Mo3 179.5(3) .
Mo6 O1 Mo3 88.95(19) .
Mo4 O1 Mo3 89.3(2) .
Mo2 O1 Mo3 89.0(2) .
Mo1 O1 Mo3 89.0(2) .
Mo4 O2 Mo5 113.7(3) .
Mo5 O3 Mo6 114.0(3) .
Mo1 O4 Mo4 116.8(3) .
Mo3 O5 Mo1 116.8(3) .
Mo4 O6 Mo6 116.9(3) .
Mo1 O8 Mo5 114.7(3) .
Mo3 O9 Mo4 117.6(3) .
Mo6 O10 Mo3 118.1(3) .
Mo2 O11 Mo1 116.2(3) .
Mo2 O12 Mo3 118.0(3) .
Mo5 O14 Mo2 114.1(3) .
Mo6 O15 Mo2 116.2(3) .
C8 O19 C4 119.3(8) .
C1 N1 Mo5 172.3(7) .
C31 N2 C41 111.2(8) .
C31 N2 C21 110.6(8) .
C41 N2 C21 109.1(7) .
C31 N2 C51 107.1(7) .
C41 N2 C51 110.6(8) .
C21 N2 C51 108.2(7) .
C71 N3 C81 106.9(7) .
C71 N3 C61 112.3(8) .
C81 N3 C61 111.4(7) .
C71 N3 C91 110.4(8) .
C81 N3 C91 111.1(7) .
C61 N3 C91 104.9(7) .
N1 C1 C2 120.1(10) .
N1 C1 C6 120.1(9) .
C2 C1 C6 119.7(9) .
C3 C2 C1 119.5(10) .
C3 C2 C7 122.0(9) .
C1 C2 C7 118.4(9) .
C2 C3 C4 120.1(10) .
C3 C4 C5 122.2(10) .
C3 C4 O19 122.5(10) .
C5 C4 O19 115.3(10) .
C6 C5 C4 117.4(10) .
C5 C6 C1 121.0(9) .
C5 C6 C7B 121(3) .
C1 C6 C7B 117(3) .
C6 C7B C45 160(5) 3_666
O20 C8 O19 122.0(10) .
O20 C8 C9 127.6(10) .
O19 C8 C9 110.4(9) .
C8 C9 C10 112.7(10) .
C9 C10 C11 113.5(10) .
C10 C11 C12 116.0(12) .
C11 C12 C13 114.1(17) .
N2 C21 C22 115.1(8) .
C23 C22 C21 112.1(9) .
C22 C23 C24 110.8(10) .
C32 C31 N2 117.2(9) .
C31 C32 C33 110.2(10) .
C34 C33 C32 113.9(12) .
N2 C41 C42 116.7(8) .
C41 C42 C43 115.9(11) .
C44 C43 C42 110.7(12) .
C45 C43 C42 123(2) .
C43 C45 C7B 152(6) 3_666
N2 C51 C52 116.0(8) .
C51 C52 C53 109.6(8) .
C54 C53 C52 112.0(8) .
N3 C61 C62 113.0(8) .
C63 C62 C61 111.4(9) .
C62 C63 C64 112.5(10) .
N3 C71 C72 116.3(8) .
C71 C72 C73 110.9(9) .
C74 C73 C72 116.7(10) .
C82 C81 N3 116.0(8) .
C81 C82 C83 111.2(9) .
C84 C83 C82 110.2(10) .
C82 C83 C85 106.6(18) .
C92 C91 N3 114.5(8) .
C91 C92 C93 110.4(9) .
C92 C93 C94 113.1(9) .
O100 C100 C101 121(2) .
O100 C100 C102 116.8(18) .
C101 C100 C102 123(2) .
C300 O300 O300 136(10) 3_556
O300 C300 C302 117(3) .
O300 C300 C301 117(3) .
C302 C300 C301 123(4) .
C201 O200 C203 110.1(12) .
O200 C201 C202 109.3(12) .
O200 C203 C204 105.6(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O18 1.698(7) .
Mo1 O8 1.874(6) .
Mo1 O4 1.903(6) .
Mo1 O5 1.975(6) .
Mo1 O11 1.991(7) .
Mo1 O1 2.347(6) .
Mo2 O17 1.703(6) .
Mo2 O12 1.873(7) .
Mo2 O11 1.913(7) .
Mo2 O14 1.971(7) .
Mo2 O15 1.992(6) .
Mo2 O1 2.345(6) .
Mo3 O13 1.693(6) .
Mo3 O9 1.882(6) .
Mo3 O5 1.904(6) .
Mo3 O10 1.969(7) .
Mo3 O12 1.979(7) .
Mo3 O1 2.368(6) .
Mo4 O7 1.693(6) .
Mo4 O2 1.872(6) .
Mo4 O6 1.906(6) .
Mo4 O4 1.978(6) .
Mo4 O9 1.990(6) .
Mo4 O1 2.345(6) .
Mo5 N1 1.757(7) .
Mo5 O14 1.894(6) .
Mo5 O3 1.907(6) .
Mo5 O8 2.002(6) .
Mo5 O2 2.012(6) .
Mo5 O1 2.211(6) .
Mo6 O16 1.697(7) .
Mo6 O10 1.873(6) .
Mo6 O15 1.909(6) .
Mo6 O3 1.951(6) .
Mo6 O6 1.990(6) .
Mo6 O1 2.335(6) .
O19 C8 1.375(13) .
O19 C4 1.414(12) .
O20 C8 1.184(12) .
N1 C1 1.380(12) .
N2 C31 1.501(12) .
N2 C41 1.508(13) .
N2 C21 1.519(12) .
N2 C51 1.529(12) .
N3 C71 1.496(12) .
N3 C81 1.527(12) .
N3 C61 1.538(12) .
N3 C91 1.551(12) .
C1 C2 1.397(14) .
C1 C6 1.411(14) .
C2 C3 1.361(15) .
C2 C7 1.529(15) .
C3 C4 1.388(16) .
C4 C5 1.394(15) .
C5 C6 1.375(13) .
C6 C7B 1.50(7) .
C7B C45 1.94(8) 3_666
C8 C9 1.486(15) .
C9 C10 1.509(16) .
C10 C11 1.517(17) .
C11 C12 1.52(2) .
C12 C13 1.52(2) .
C21 C22 1.526(14) .
C22 C23 1.518(15) .
C23 C24 1.543(16) .
C31 C32 1.501(15) .
C32 C33 1.576(18) .
C33 C34 1.506(14) .
C41 C42 1.528(15) .
C42 C43 1.550(13) .
C43 C44 1.499(16) .
C43 C45 1.54(2) .
C45 C7B 1.94(8) 3_666
C51 C52 1.533(13) .
C52 C53 1.539(13) .
C53 C54 1.515(11) .
C61 C62 1.548(14) .
C62 C63 1.492(15) .
C63 C64 1.499(13) .
C71 C72 1.523(14) .
C72 C73 1.534(14) .
C73 C74 1.501(13) .
C81 C82 1.523(14) .
C82 C83 1.536(14) .
C83 C84 1.509(14) .
C83 C85 1.55(2) .
C91 C92 1.497(14) .
C92 C93 1.514(14) .
C93 C94 1.543(15) .
O100 C100 1.20(3) .
C100 C101 1.48(2) .
C100 C102 1.49(2) .
O300 C300 1.20(3) .
O300 O300 1.59(17) 3_556
C300 C302 1.49(3) .
C300 C301 1.49(3) .
O200 C201 1.410(16) .
O200 C203 1.429(16) .
C201 C202 1.51(2) .
C203 C204 1.47(2) .
