#------------------------------------------------------------------------------
#$Date: 2019-11-10 06:18:24 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/55/4515540.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_4515540
loop_
_publ_author_name
'Noh, Hyunho'
'Kung, Chung-Wei'
'Otake, Ken-ichi'
'Peters, Aaron W.'
'Li, Zhanyong'
'Liao, Yijun'
'Gong, Xinyi'
'Farha, Omar K.'
'Hupp, Joseph T.'
_publ_section_title
;
 Redox-Mediator-Assisted Electrocatalytic Hydrogen Evolution from Water by
 a Molybdenum Sulfide-Functionalized Metal--Organic Framework
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              9848
_journal_paper_doi               10.1021/acscatal.8b02921
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C88 H44 O32 Zr6 (Mo O2)1.84 (Mo O3)0.40'
_chemical_formula_sum            'C88 H44 Mo2.24 O36.88 Zr6'
_chemical_formula_weight         2453.53
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-01-18 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   39.4657(12)
_cell_length_b                   39.4657(12)
_cell_length_c                   16.3953(5)
_cell_measurement_reflns_used    3584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      2.38
_cell_volume                     22115.1(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1767
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76098
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        23.921
_diffrn_reflns_theta_max         23.921
_diffrn_reflns_theta_min         0.596
_diffrn_source                   'MoK\a I\mS microfocus source with MX Optics'
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3673
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.798
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0763
_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)+(0.1347P)²+28.7160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4471
_reflns_number_total             6396
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs8b02921_si_002.cif
_cod_data_source_block           NU1000-MoOx-SIM
_cod_original_cell_volume        22115.1(15)
_cod_database_code               4515540
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z'
'y, -x+y, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z'
'x, x-y, -z'
'-x+y, y, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z'
'-y, x-y, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z'
'-x, -x+y, z'
'x-y, -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_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
C1 C 0.09347(16) 0.60162(17) 0.6332(4) 0.0367(15) Uani 1 1 d . . . . .
C2 C 0.12468(17) 0.63430(19) 0.6842(3) 0.0473(19) Uani 1 1 d . . . . .
C3 C 0.16245(19) 0.6426(2) 0.6750(4) 0.062(2) Uani 1 1 d . . . . .
H1 H 0.168769 0.628440 0.637016 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1920(2) 0.6726(2) 0.7228(4) 0.077(3) Uani 1 1 d . . . . .
H2 H 0.218440 0.679037 0.716120 0.092 Uiso 1 1 calc R U . . .
C5 C 0.1827(2) 0.6925(2) 0.7784(4) 0.063(2) Uani 1 1 d . . . . .
C6 C 0.1439(2) 0.6829(2) 0.7856(5) 0.076(3) Uani 1 1 d . . . . .
H3 H 0.137336 0.696674 0.824034 0.092 Uiso 1 1 calc R U . . .
C7 C 0.1154(2) 0.6550(2) 0.7405(4) 0.067(2) Uani 1 1 d . . . . .
H4 H 0.089103 0.649366 0.746614 0.081 Uiso 1 1 calc R U . . .
C8 C 0.24565(19) 0.75435(19) 0.7884(5) 0.069(4) Uani 1 2 d S T P . .
H5 H 0.245515 0.754484 0.730489 0.083 Uiso 1 2 calc R U P . .
C9 C 0.2157(2) 0.7242(2) 0.8266(4) 0.072(3) Uani 1 1 d . . . . .
C10 C 0.2143(2) 0.7242(2) 0.9120(4) 0.078(3) Uani 1 1 d . . . . .
C11 C 0.1837(2) 0.6921(2) 0.9590(4) 0.085(3) Uani 1 1 d . . . . .
H6 H 0.163195 0.670627 0.930868 0.102 Uiso 1 1 calc R U . . .
C12 C 0.2450(2) 0.7550(2) 0.9576(6) 0.076(4) Uani 1 2 d S T P . .
Mo1 Mo -0.01942(6) 0.49029(3) 0.21367(12) 0.0515(6) Uani 0.4 2 d DS T P A 2
O1 O 0.05815(12) 0.59346(12) 0.6491(2) 0.0435(11) Uani 1 1 d . . . . .
O2 O 0.10407(10) 0.58611(12) 0.5821(2) 0.0345(10) Uani 1 1 d . . . . .
O3 O 0.03588(19) 0.51794(9) 0.3916(4) 0.067(2) Uani 1 2 d S TU P A .
O4 O 0.03601(16) 0.47174(16) 0.500000 0.0395(15) Uiso 1 2 d S . P A .
O5 O 0.000000 0.59930(16) 0.4250(5) 0.0571(19) Uani 1 2 d S T P A .
O6 O 0.000000 0.53710(18) 0.2617(4) 0.0488(17) Uani 1 2 d S T P . .
Zr1 Zr 0.07150(3) 0.53575(2) 0.500000 0.0214(3) Uani 1 4 d S T P . .
Zr2 Zr 0.000000 0.54531(2) 0.39247(4) 0.0244(3) Uani 1 2 d S T P A .
O7 O 0.000000 0.500000 0.1113(11) 0.105(6) Uiso 0.8 4 d DS . P A 2
O8 O -0.0718(5) 0.4641(2) 0.2223(11) 0.060(5) Uiso 0.4 2 d DS . P A 2
Mo2 Mo 0.0159(4) 0.6235(4) 0.500000 0.050(4) Uani 0.06 2 d DS TU P . .
O9 O 0.000000 0.6579(6) 0.500000 0.024(14) Uiso 0.12 4 d DS . P A .
O10 O 0.0681(9) 0.657(3) 0.500000 0.07(4) Uiso 0.06 2 d DS . P A .
Mo3 Mo 0.000000 0.5646(3) 0.1674(5) 0.088(4) Uani 0.1 2 d DS TU P A 1
O11 O 0.000000 0.6202(13) 0.203(4) 0.14(2) Uiso 0.2 2 d DS . P A 1
O12 O -0.057(2) 0.542(3) 0.109(6) 0.06(3) Uiso 0.05 1 d D . P A 1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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'
H H 0.0000 0.0000 '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
O2 C1 O1 127.5(5) . .
O2 C1 C2 117.8(5) . .
O1 C1 C2 114.7(6) . .
C3 C2 C7 120.5(6) . .
C3 C2 C1 118.0(6) . .
C7 C2 C1 121.5(6) . .
C2 C3 C4 119.0(7) . .
C2 C3 H1 120.5 . .
C4 C3 H1 120.5 . .
C5 C4 C3 120.4(7) . .
C5 C4 H2 119.8 . .
C3 C4 H2 119.8 . .
C4 C5 C6 118.4(6) . .
C4 C5 C9 117.5(7) . .
C6 C5 C9 124.1(8) . .
C7 C6 C5 122.6(8) . .
C7 C6 H3 118.7 . .
C5 C6 H3 118.7 . .
C6 C7 C2 119.1(8) . .
C6 C7 H4 120.5 . .
C2 C7 H4 120.5 . .
C9 C8 C9 124.3(8) . 21_665
C9 C8 H5 117.8 . .
C9 C8 H5 117.8 21_665 .
C8 C9 C10 119.0(6) . .
C8 C9 C5 120.4(6) . .
C10 C9 C5 120.4(6) . .
C9 C10 C12 120.3(6) . .
C9 C10 C11 123.1(6) . .
C12 C10 C11 116.5(6) . .
C11 C11 C10 121.9(4) 14_557 .
C11 C11 H6 119.0 14_557 .
C10 C11 H6 119.0 . .
C12 C12 C10 121.6(4) 14_557 .
C12 C12 C10 121.6(4) 14_557 21_665
C10 C12 C10 116.8(8) . 21_665
Mo1 Mo1 O6 68.23(11) 2_565 .
O6 Mo1 O6 109.8(3) 2_565 .
Mo1 Mo1 O8 175.5(6) 2_565 .
O6 Mo1 O8 109.6(3) 2_565 .
O6 Mo1 O8 109.6(3) . .
Mo1 Mo1 O7 68.4(2) 2_565 .
O6 Mo1 O7 105.8(2) 2_565 .
O6 Mo1 O7 105.8(2) . .
O8 Mo1 O7 116.1(6) . .
C1 O1 Zr2 132.3(4) . 14_556
C1 O2 Zr1 132.5(3) . .
Zr1 O3 Zr2 108.3(2) . 2_565
Zr1 O3 Zr2 108.3(2) . .
Zr2 O3 Zr2 111.1(3) 2_565 .
Zr2 O4 Zr2 110.1(2) 2_565 13_566
Zr2 O4 Zr1 107.58(17) 2_565 .
Zr2 O4 Zr1 107.58(17) 13_566 .
Mo2 O5 Mo2 42.9(11) . 8_556
Mo2 O5 Zr2 128.1(6) . .
Mo2 O5 Zr2 128.1(6) 8_556 .
Mo1 O6 Zr2 123.9(3) . .
Mo1 O6 Zr2 123.9(3) 2_565 .
Mo3 O6 Zr2 136.3(5) . .
O3 Zr1 O3 111.2(4) . 14_556
O3 Zr1 O4 71.77(12) . .
O3 Zr1 O4 71.77(12) 14_556 .
O3 Zr1 O4 71.77(12) . 20_565
O3 Zr1 O4 71.78(12) 14_556 20_565
O4 Zr1 O4 112.8(3) . 20_565
O3 Zr1 O2 142.11(11) . 20_565
O3 Zr1 O2 77.39(19) 14_556 20_565
O4 Zr1 O2 76.78(16) . 20_565
O4 Zr1 O2 141.96(10) 20_565 20_565
O3 Zr1 O2 77.39(19) . 11_566
O3 Zr1 O2 142.10(11) 14_556 11_566
O4 Zr1 O2 76.78(16) . 11_566
O4 Zr1 O2 141.96(10) 20_565 11_566
O2 Zr1 O2 75.3(2) 20_565 11_566
O3 Zr1 O2 142.10(11) . .
O3 Zr1 O2 77.40(19) 14_556 .
O4 Zr1 O2 141.96(10) . .
O4 Zr1 O2 76.78(16) 20_565 .
O2 Zr1 O2 75.2(2) 20_565 .
O2 Zr1 O2 119.3(2) 11_566 .
O3 Zr1 O2 77.39(19) . 14_556
O3 Zr1 O2 142.10(11) 14_556 14_556
O4 Zr1 O2 141.96(10) . 14_556
O4 Zr1 O2 76.77(16) 20_565 14_556
O2 Zr1 O2 119.3(2) 20_565 14_556
O2 Zr1 O2 75.2(2) 11_566 14_556
O2 Zr1 O2 75.3(2) . 14_556
O3 Zr1 Zr2 35.98(10) . 2_565
O3 Zr1 Zr2 91.19(18) 14_556 2_565
O4 Zr1 Zr2 35.80(8) . 2_565
O4 Zr1 Zr2 92.25(13) 20_565 2_565
O2 Zr1 Zr2 110.37(11) 20_565 2_565
O2 Zr1 Zr2 74.55(10) 11_566 2_565
O2 Zr1 Zr2 166.11(10) . 2_565
O2 Zr1 Zr2 110.87(10) 14_556 2_565
O3 Zr1 Zr2 91.19(18) . 13_566
O3 Zr1 Zr2 35.97(10) 14_556 13_566
O4 Zr1 Zr2 35.80(8) . 13_566
O4 Zr1 Zr2 92.25(13) 20_565 13_566
O2 Zr1 Zr2 74.55(10) 20_565 13_566
O2 Zr1 Zr2 110.37(11) 11_566 13_566
O2 Zr1 Zr2 110.87(10) . 13_566
O2 Zr1 Zr2 166.10(10) 14_556 13_566
Zr2 Zr1 Zr2 60.42(3) 2_565 13_566
O3 Zr1 Zr2 91.19(18) . 14_556
O3 Zr1 Zr2 35.98(10) 14_556 14_556
O4 Zr1 Zr2 92.25(13) . 14_556
O4 Zr1 Zr2 35.80(8) 20_565 14_556
O2 Zr1 Zr2 110.87(10) 20_565 14_556
O2 Zr1 Zr2 166.11(10) 11_566 14_556
O2 Zr1 Zr2 74.55(10) . 14_556
O2 Zr1 Zr2 110.36(11) 14_556 14_556
Zr2 Zr1 Zr2 91.56(3) 2_565 14_556
Zr2 Zr1 Zr2 61.38(3) 13_566 14_556
O3 Zr1 Zr2 35.98(10) . .
O3 Zr1 Zr2 91.20(18) 14_556 .
O4 Zr1 Zr2 92.25(13) . .
O4 Zr1 Zr2 35.80(8) 20_565 .
O2 Zr1 Zr2 166.11(10) 20_565 .
O2 Zr1 Zr2 110.87(10) 11_566 .
O2 Zr1 Zr2 110.37(11) . .
O2 Zr1 Zr2 74.55(10) 14_556 .
Zr2 Zr1 Zr2 61.38(3) 2_565 .
Zr2 Zr1 Zr2 91.56(3) 13_566 .
Zr2 Zr1 Zr2 60.42(3) 14_556 .
O4 Zr2 O4 69.8(2) 13_566 20_565
O4 Zr2 O3 72.3(2) 13_566 2_565
O4 Zr2 O3 110.1(2) 20_565 2_565
O4 Zr2 O3 110.1(2) 13_566 .
O4 Zr2 O3 72.3(2) 20_565 .
O3 Zr2 O3 68.9(3) 2_565 .
O4 Zr2 O6 144.41(13) 13_566 .
O4 Zr2 O6 144.42(13) 20_565 .
O3 Zr2 O6 82.6(2) 2_565 .
O3 Zr2 O6 82.6(2) . .
O4 Zr2 O5 77.5(2) 13_566 .
O4 Zr2 O5 77.5(2) 20_565 .
O3 Zr2 O5 143.27(14) 2_565 .
O3 Zr2 O5 143.27(14) . .
O6 Zr2 O5 112.7(3) . .
O4 Zr2 O1 74.62(16) 13_566 8_556
O4 Zr2 O1 138.94(17) 20_565 8_556
O3 Zr2 O1 76.9(2) 2_565 8_556
O3 Zr2 O1 141.25(18) . 8_556
O6 Zr2 O1 75.44(13) . 8_556
O5 Zr2 O1 75.34(14) . 8_556
O4 Zr2 O1 138.94(18) 13_566 14_556
O4 Zr2 O1 74.62(16) 20_565 14_556
O3 Zr2 O1 141.25(18) 2_565 14_556
O3 Zr2 O1 76.9(2) . 14_556
O6 Zr2 O1 75.44(13) . 14_556
O5 Zr2 O1 75.34(14) . 14_556
O1 Zr2 O1 125.9(2) 8_556 14_556
O4 Zr2 Mo2 57.2(2) 13_566 8_556
O4 Zr2 Mo2 69.2(2) 20_565 8_556
O3 Zr2 Mo2 126.7(3) 2_565 8_556
O3 Zr2 Mo2 141.5(2) . 8_556
O6 Zr2 Mo2 130.4(2) . 8_556
O5 Zr2 Mo2 20.6(2) . 8_556
O1 Zr2 Mo2 74.7(3) 8_556 8_556
O1 Zr2 Mo2 91.5(3) 14_556 8_556
O4 Zr2 Mo2 69.2(2) 13_566 .
O4 Zr2 Mo2 57.1(2) 20_565 .
O3 Zr2 Mo2 141.5(2) 2_565 .
O3 Zr2 Mo2 126.7(3) . .
O6 Zr2 Mo2 130.4(2) . .
O5 Zr2 Mo2 20.6(2) . .
O1 Zr2 Mo2 91.5(3) 8_556 .
O1 Zr2 Mo2 74.7(3) 14_556 .
Mo2 Zr2 Mo2 18.8(5) 8_556 .
O4 Zr2 Zr1 89.74(13) 13_566 .
O4 Zr2 Zr1 36.61(14) 20_565 .
O3 Zr2 Zr1 88.66(18) 2_565 .
O3 Zr2 Zr1 35.69(16) . .
O6 Zr2 Zr1 114.91(12) . .
O5 Zr2 Zr1 111.89(13) . .
O1 Zr2 Zr1 161.23(11) 8_556 .
O1 Zr2 Zr1 72.83(11) 14_556 .
Mo2 Zr2 Zr1 105.80(19) 8_556 .
Mo2 Zr2 Zr1 92.5(2) . .
O4 Zr2 Zr1 36.61(14) 13_566 13_566
O4 Zr2 Zr1 89.74(13) 20_565 13_566
O3 Zr2 Zr1 35.69(16) 2_565 13_566
O3 Zr2 Zr1 88.66(18) . 13_566
O6 Zr2 Zr1 114.91(12) . 13_566
O5 Zr2 Zr1 111.89(13) . 13_566
O1 Zr2 Zr1 72.83(11) 8_556 13_566
O1 Zr2 Zr1 161.23(11) 14_556 13_566
Mo2 Zr2 Zr1 92.5(2) 8_556 13_566
Mo2 Zr2 Zr1 105.80(19) . 13_566
Zr1 Zr2 Zr1 88.43(3) . 13_566
Mo2 Mo2 O5 68.6(6) 8_556 .
Mo2 Mo2 O5 68.6(6) 8_556 14_556
O5 Mo2 O5 111.3(10) . 14_556
Mo2 Mo2 O9 72.0(6) 8_556 .
O5 Mo2 O9 107.2(7) . .
O5 Mo2 O9 107.2(7) 14_556 .
Mo2 Mo2 O10 171(4) 8_556 .
O5 Mo2 O10 115.5(17) . .
O5 Mo2 O10 115.5(17) 14_556 .
O9 Mo2 O10 99(4) . .
Mo2 Mo2 Zr2 80.6(2) 8_556 .
O5 Mo2 Zr2 31.3(4) . .
O5 Mo2 Zr2 91.2(6) 14_556 .
O9 Mo2 Zr2 137.8(5) . .
O10 Mo2 Zr2 107(3) . .
Mo2 Mo2 Zr2 80.6(2) 8_556 14_556
O5 Mo2 Zr2 91.2(6) . 14_556
O5 Mo2 Zr2 31.3(4) 14_556 14_556
O9 Mo2 Zr2 137.8(5) . 14_556
O10 Mo2 Zr2 107(3) . 14_556
Zr2 Mo2 Zr2 64.0(2) . 14_556
Mo2 O9 Mo2 36.1(11) . 8_556
O6 Mo3 O12 115(3) . 23
O6 Mo3 O12 115(3) . .
O12 Mo3 O12 126(5) 23 .
O6 Mo3 O11 110.2(16) . .
O12 Mo3 O11 90(3) 23 .
O12 Mo3 O11 90(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.228(7) .
C1 O1 1.291(7) .
C1 C2 1.514(7) .
C2 C3 1.365(9) .
C2 C7 1.399(10) .
C3 C4 1.412(9) .
C3 H1 0.9500 .
C4 C5 1.366(11) .
C4 H2 0.9500 .
C5 C6 1.388(11) .
C5 C9 1.503(8) .
C6 C7 1.336(9) .
C6 H3 0.9500 .
C7 H4 0.9500 .
C8 C9 1.340(7) .
C8 C9 1.340(8) 21_665
C8 H5 0.9500 .
C9 C10 1.402(9) .
C10 C12 1.426(8) .
C10 C11 1.456(9) .
C11 C11 1.345(13) 14_557
C11 H6 0.9500 .
C12 C12 1.390(18) 14_557
Mo1 Mo1 1.328(4) 2_565
Mo1 O6 1.790(7) 2_565
Mo1 O6 1.790(7) .
Mo1 O8 1.795(17) .
Mo1 O7 1.805(17) .
O1 Zr2 2.232(4) 14_556
O2 Zr1 2.205(4) .
O3 Zr1 2.153(6) .
O3 Zr2 2.168(4) 2_565
O3 Zr2 2.168(4) .
O4 Zr2 2.150(3) 2_565
O4 Zr2 2.150(3) 13_566
O4 Zr1 2.192(6) .
O5 Mo2 1.489(10) .
O5 Mo2 1.489(10) 8_556
O5 Zr2 2.196(6) .
O6 Mo3 1.890(11) .
O6 Zr2 2.169(6) .
Zr1 Zr2 3.5039(8) 2_565
Zr1 Zr2 3.5039(8) 13_566
Zr1 Zr2 3.5039(8) 14_556
Zr1 Zr2 3.5039(8) .
Zr2 Mo2 3.328(12) 8_556
Zr2 Mo2 3.328(12) .
Mo2 Mo2 1.09(3) 8_556
Mo2 O9 1.758(19) .
Mo2 O10 1.81(2) .
Mo3 O12 2.18(8) 23
Mo3 O12 2.18(8) .
Mo3 O11 2.27(5) .
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
O2 C1 C2 C3 -5.0(9) . .
O1 C1 C2 C3 175.3(6) . .
O2 C1 C2 C7 176.3(6) . .
O1 C1 C2 C7 -3.4(9) . .
C7 C2 C3 C4 -0.4(12) . .
C1 C2 C3 C4 -179.1(7) . .
C2 C3 C4 C5 1.3(13) . .
C3 C4 C5 C6 -1.2(12) . .
C3 C4 C5 C9 -179.5(7) . .
C4 C5 C6 C7 0.3(13) . .
C9 C5 C6 C7 178.4(8) . .
C5 C6 C7 C2 0.6(13) . .
C3 C2 C7 C6 -0.5(12) . .
C1 C2 C7 C6 178.2(7) . .
C9 C8 C9 C10 3(2) 21_665 .
C9 C8 C9 C5 178.5(9) 21_665 .
C4 C5 C9 C8 57.8(13) . .
C6 C5 C9 C8 -120.4(11) . .
C4 C5 C9 C10 -126.5(10) . .
C6 C5 C9 C10 55.3(13) . .
C8 C9 C10 C12 -2.2(17) . .
C5 C9 C10 C12 -177.9(10) . .
C8 C9 C10 C11 -177.7(11) . .
C5 C9 C10 C11 6.5(16) . .
C9 C10 C11 C11 177.7(7) . 14_557
C12 C10 C11 C11 1.9(13) . 14_557
C9 C10 C12 C12 -177.8(7) . 14_557
C11 C10 C12 C12 -1.9(13) . 14_557
C9 C10 C12 C10 2(2) . 21_665
C11 C10 C12 C10 177.5(8) . 21_665
O2 C1 O1 Zr2 8.5(10) . 14_556
C2 C1 O1 Zr2 -171.8(4) . 14_556
O1 C1 O2 Zr1 -5.4(10) . .
C2 C1 O2 Zr1 174.9(4) . .
O6 Mo1 O6 Mo1 55.4(3) 2_565 2_565
O8 Mo1 O6 Mo1 175.8(5) . 2_565
O7 Mo1 O6 Mo1 -58.3(2) . 2_565
Mo1 Mo1 O6 Zr2 -105.5(2) 2_565 .
O6 Mo1 O6 Zr2 -50.1(3) 2_565 .
O8 Mo1 O6 Zr2 70.2(6) . .
O7 Mo1 O6 Zr2 -163.9(2) . .
O6 Mo1 O7 Mo1 -58.22(16) 2_565 2_565
O6 Mo1 O7 Mo1 58.23(16) . 2_565
O8 Mo1 O7 Mo1 180.000(2) . 2_565
Zr2 O5 Mo2 Mo2 -107.9(6) . 8_556
Mo2 O5 Mo2 O5 54.9(10) 8_556 14_556
Zr2 O5 Mo2 O5 -53.1(11) . 14_556
Mo2 O5 Mo2 O9 -62.0(7) 8_556 .
Zr2 O5 Mo2 O9 -169.9(3) . .
Mo2 O5 Mo2 O10 -171(4) 8_556 .
Zr2 O5 Mo2 O10 81(4) . .
Mo2 O5 Mo2 Zr2 107.9(6) 8_556 .
Mo2 O5 Mo2 Zr2 79.4(4) 8_556 14_556
Zr2 O5 Mo2 Zr2 -28.5(7) . 14_556
O5 Mo2 O9 Mo2 59.8(7) . 8_556
O5 Mo2 O9 Mo2 -59.8(7) 14_556 8_556
O10 Mo2 O9 Mo2 180.0 . 8_556
Zr2 Mo2 O9 Mo2 52.0(8) . 8_556
Zr2 Mo2 O9 Mo2 -52.0(8) 14_556 8_556
Zr2 O6 Mo3 O12 100(3) . 23
Zr2 O6 Mo3 O12 -100(3) . .
Zr2 O6 Mo3 O11 0.000(12) . .
