#------------------------------------------------------------------------------
#$Date: 2024-07-24 04:57:15 +0300 (Wed, 24 Jul 2024) $
#$Revision: 293523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023208.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023208
loop_
_publ_author_name
'Ibrahimova, Nigar Z.'
'Tagiyev, Dilgam B.'
'Lyatifov, Iltifat U.'
'Akkurt, Mehmet'
'Hasanov, Khudayar I.'
'Bhattarai, Ajaya'
_publ_section_title
;
Crystal structure of
bis[(\h5-tert-butylcyclopentadienyl)tricarbonylmolybdenum(I)](Mo---Mo)
;
_journal_coeditor_code WM5725
_journal_issue 8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024006959
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Mo2 (C9 H13)2 (C O)6]'
_chemical_formula_moiety 'C24 H26 Mo2 O6'
_chemical_formula_sum 'C24 H26 Mo2 O6'
_chemical_formula_weight 602.3458
_chemical_name_systematic
Bis[(\h^5^-tert-butylcyclopentadienyl)tricarbonylmolybdenum(I)](Mo---Mo)
_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'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 105.490(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.1857(7)
_cell_length_b 8.0515(5)
_cell_length_c 12.6153(8)
_cell_measurement_reflns_used 3077
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 23.63
_cell_measurement_theta_min 3.03
_cell_volume 1192.77(13)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX4 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker D8 Quest PHOTON 100 detector'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0508
_diffrn_reflns_av_unetI/netI 0.0386
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 13856
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.740
_diffrn_reflns_theta_min 1.734
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.088
_exptl_absorpt_correction_T_max 0.845
_exptl_absorpt_correction_T_min 0.692
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.677
_exptl_crystal_description prism
_exptl_crystal_F_000 604
_exptl_crystal_size_max 0.340
_exptl_crystal_size_mid 0.270
_exptl_crystal_size_min 0.140
_refine_diff_density_max 0.379
_refine_diff_density_min -0.341
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.027
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 148
_refine_ls_number_reflns 2269
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.027
_refine_ls_R_factor_all 0.0362
_refine_ls_R_factor_gt 0.0252
_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/[\s^2^(Fo^2^)+(0.0188P)^2^+0.5962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0495
_refine_ls_wR_factor_ref 0.0536
_reflns_number_gt 1892
_reflns_number_total 2269
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5725.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023208
_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 0.709
_shelx_estimated_absorpt_t_max 0.863
_shelx_hkl_file
;
1 0 0 4883.41 146.99
1 0 0 5054.09 145.19
-1 0 0 4539.25 146.59
-1 0 0 5273.77 145.39
2 0 0 680.63 24.40
2 0 0 716.93 28.90
2 0 0 719.63 23.90
-2 0 0 749.13 29.50
-2 0 0 731.43 24.70
-3 0 0 1571.34 57.89
3 0 0 1598.24 51.39
3 0 0 1528.15 57.69
-3 0 0 1617.34 51.39
3 0 0 1565.94 50.19
3 0 0 1607.24 57.09
4 0 0 663.93 25.60
-4 0 0 676.33 26.90
4 0 0 652.83 32.80
4 0 0 732.03 35.90
-4 0 0 685.63 34.30
4 0 0 652.13 26.70
-5 0 0 203.28 22.40
-5 0 0 255.97 15.50
5 0 0 295.77 16.30
5 0 0 235.88 13.80
5 0 0 269.67 24.40
5 0 0 255.17 25.40
6 0 0 176.78 24.10
6 0 0 232.98 16.00
6 0 0 228.28 14.60
-6 0 0 236.48 15.60
6 0 0 183.18 23.10
-6 0 0 287.47 29.50
7 0 0 1647.24 73.99
7 0 0 1557.14 55.09
7 0 0 1579.14 57.79
-7 0 0 1613.84 57.79
7 0 0 1601.24 70.49
-7 0 0 1572.94 73.39
-8 0 0 855.71 37.50
8 0 0 869.51 34.70
8 0 0 767.42 47.80
8 0 0 949.31 38.50
8 0 0 786.62 50.89
9 0 0 132.89 13.20
9 0 0 134.49 15.60
9 0 0 129.59 25.80
-9 0 0 142.19 15.90
10 0 0 317.27 41.60
10 0 0 345.97 22.10
10 0 0 336.67 18.80
11 0 0 1155.38 73.79
11 0 0 1056.49 57.29
12 0 0 875.31 65.39
13 0 0 11.40 14.90
14 0 0 549.54 69.19
0 -1 0 1.10 3.10
0 -1 0 2.50 3.00
0 -1 0 8.00 4.20
0 -1 0 5.70 1.50
0 1 0 4.50 1.40
0 1 0 2.40 3.00
0 1 0 7.70 4.30
0 1 0 3.80 2.50
0 1 0 8.00 3.50
-1 -1 0 937.01 35.90
1 -1 0 1031.50 36.20
1 -1 0 975.20 36.00
-1 -1 0 973.40 34.30
1 -1 0 970.30 35.80
1 -1 0 924.41 32.80
-1 1 0 1010.70 33.20
-1 1 0 1002.10 36.30
1 1 0 996.20 36.30
-1 1 0 982.30 35.80
1 1 0 1023.50 30.50
-1 1 0 1040.70 36.20
1 1 0 984.10 34.20
2 -1 0 687.93 31.30
2 -1 0 748.83 29.40
2 -1 0 703.73 30.80
-2 -1 0 674.03 29.70
-2 -1 0 693.43 25.90
-2 1 0 743.43 30.50
2 1 0 759.22 30.50
-2 1 0 721.43 23.80
-2 1 0 687.23 31.30
2 1 0 686.43 25.90
-2 1 0 708.13 29.10
-3 -1 0 95.49 12.10
3 -1 0 81.99 10.80
3 -1 0 125.89 15.70
3 -1 0 105.99 13.50
-3 1 0 89.99 11.10
3 1 0 82.89 7.80
-3 1 0 84.79 12.40
3 1 0 82.09 11.20
-3 1 0 107.09 5.50
4 -1 0 454.75 28.30
4 -1 0 508.35 29.40
-4 -1 0 518.45 26.40
4 -1 0 472.25 24.20
4 1 0 470.95 19.50
-4 1 0 473.15 24.60
-4 1 0 534.15 29.50
-4 1 0 465.45 16.10
4 1 0 497.05 30.10
4 1 0 474.15 25.50
5 -1 0 154.48 20.80
-5 -1 0 199.38 19.50
5 -1 0 177.98 22.40
5 -1 0 181.08 17.10
5 1 0 185.48 18.90
-5 1 0 174.18 22.00
5 1 0 211.38 19.70
-5 1 0 177.18 8.30
5 1 0 220.68 11.80
5 1 0 155.98 20.60
-5 1 0 216.18 18.60
6 -1 0 148.79 15.70
6 -1 0 113.59 19.30
-6 -1 0 107.49 15.50
6 -1 0 167.58 23.10
6 1 0 137.29 16.90
6 1 0 131.69 21.00
6 1 0 136.79 17.70
-6 1 0 136.49 7.50
6 1 0 137.39 9.70
-6 1 0 124.99 20.00
7 -1 0 80.09 17.70
-7 -1 0 58.69 12.80
7 -1 0 71.19 12.00
7 -1 0 75.79 18.40
7 1 0 93.59 8.80
7 1 0 66.09 13.30
-7 1 0 55.39 17.80
7 1 0 77.59 8.10
7 1 0 44.00 13.80
7 1 0 87.39 15.70
8 -1 0 53.49 16.40
-8 -1 0 23.40 9.70
8 -1 0 37.20 9.80
8 1 0 56.29 17.80
8 1 0 49.10 6.50
8 1 0 38.40 10.90
8 1 0 35.90 5.90
8 1 0 8.70 10.40
-9 -1 0 12.40 8.80
9 -1 0 -4.50 5.90
9 -1 0 -8.10 10.20
9 1 0 14.80 10.60
9 1 0 12.00 3.60
9 1 0 6.70 3.30
9 1 0 11.60 8.60
9 1 0 25.40 15.30
10 -1 0 8.40 11.80
-10 -1 0 8.00 8.60
10 -1 0 10.10 7.90
10 1 0 3.20 10.70
10 1 0 7.40 9.20
11 -1 0 127.09 29.60
11 1 0 140.89 32.10
11 1 0 93.09 17.60
12 -1 0 59.89 25.70
12 1 0 4.60 17.30
13 -1 0 12.70 20.10
13 1 0 61.79 24.30
14 -1 0 -8.30 19.60
14 1 0 -2.80 21.20
0 -2 0 3732.13 116.59
0 -2 0 3461.35 114.99
0 -2 0 3576.84 104.89
0 -2 0 3573.54 111.49
0 2 0 3475.65 115.89
0 2 0 3651.73 104.89
0 2 0 3570.04 114.99
0 2 0 3777.72 116.09
0 2 0 3518.55 110.99
-1 -2 0 1161.78 47.70
1 -2 0 1238.28 45.70
1 -2 0 1222.88 48.20
1 -2 0 1163.48 46.30
-1 -2 0 1215.88 47.20
-1 -2 0 1204.38 40.10
1 -2 0 1157.38 47.50
-1 2 0 1261.57 48.00
1 2 0 1178.48 38.90
1 2 0 1263.77 47.40
-1 2 0 1220.28 45.70
1 2 0 1224.78 48.60
-1 2 0 1222.38 46.60
-1 2 0 1227.68 48.40
1 2 0 1228.88 40.30
2 -2 0 5032.00 153.48
-2 -2 0 4888.81 149.49
-2 -2 0 4758.52 153.38
2 -2 0 4550.54 151.98
2 -2 0 4741.73 152.98
-2 2 0 4735.83 146.49
-2 2 0 4734.63 152.98
2 2 0 4946.90 154.48
-2 2 0 4577.14 151.68
2 2 0 4741.93 148.99
2 2 0 4947.50 145.19
2 2 0 5000.80 140.89
-2 2 0 4733.83 152.58
-3 -2 0 5379.86 165.18
3 -2 0 5634.94 172.98
3 -2 0 5250.98 170.18
-3 -2 0 5378.86 172.18
3 -2 0 5424.26 173.88
3 2 0 5341.67 165.18
3 2 0 5488.95 172.98
-3 2 0 5366.36 171.88
-3 2 0 5404.56 161.48
-3 2 0 5299.97 170.58
-3 2 0 5337.07 173.58
-4 -2 0 3041.20 107.99
-4 -2 0 3202.38 99.69
4 -2 0 2893.21 108.99
4 -2 0 3115.29 106.09
4 -2 0 3345.97 112.79
-4 2 0 2983.20 93.89
-4 2 0 3139.09 109.89
-4 2 0 3187.48 106.99
4 2 0 2945.51 107.59
4 2 0 3110.29 99.59
5 -2 0 1385.06 63.39
5 -2 0 1373.06 56.89
-5 -2 0 1383.76 58.89
5 -2 0 1358.36 62.69
-5 2 0 1408.36 59.09
-5 2 0 1332.77 42.10
-5 2 0 1284.07 60.29
-5 2 0 1361.86 42.40
5 2 0 1405.36 49.80
5 2 0 1307.07 58.49
6 -2 0 318.27 27.90
-6 -2 0 242.18 26.10
6 -2 0 265.57 30.20
6 -2 0 282.47 32.40
-6 2 0 291.77 31.30
6 2 0 250.77 26.20
6 2 0 296.07 17.00
6 2 0 228.18 28.50
6 2 0 276.57 20.00
-6 2 0 282.87 26.40
-7 -2 0 1827.02 77.59
7 -2 0 1934.91 86.09
7 -2 0 1906.21 75.09
7 2 0 1855.31 72.99
7 2 0 1893.41 78.69
7 2 0 1929.31 64.09
7 2 0 1969.40 87.29
-7 2 0 1896.41 75.49
-8 -2 0 1602.04 68.69
8 -2 0 1480.75 63.69
8 -2 0 1500.35 75.69
8 2 0 1509.75 64.69
8 2 0 1420.16 75.29
8 2 0 1486.95 50.69
8 2 0 1440.96 67.49
-9 -2 0 244.98 29.60
9 -2 0 243.98 35.60
9 -2 0 253.57 26.30
9 2 0 248.68 28.80
9 2 0 223.38 11.30
9 2 0 231.38 11.40
9 2 0 226.58 28.60
9 2 0 213.38 34.30
-10 -2 0 274.47 31.40
10 -2 0 244.18 26.10
10 -2 0 224.18 36.30
10 2 0 298.97 40.30
10 2 0 215.58 28.80
10 2 0 227.78 30.20
11 -2 0 1473.75 83.99
11 2 0 1333.67 82.69
11 2 0 1363.36 68.39
12 -2 0 501.15 58.59
12 2 0 505.45 59.69
12 2 0 590.24 43.70
13 -2 0 16.90 17.00
13 2 0 8.50 15.80
14 -2 0 95.09 33.90
14 2 0 72.89 28.30
0 -3 0 3.00 8.20
0 -3 0 5.00 2.90
0 -3 0 5.00 5.90
0 -3 0 4.20 8.00
0 3 0 8.10 5.70
0 3 0 0.00 7.10
0 3 0 0.10 6.30
0 3 0 4.60 8.20
1 -3 0 17.00 9.60
1 -3 0 15.70 8.50
1 -3 0 19.30 4.90
1 -3 0 12.00 6.60
-1 -3 0 18.50 6.20
-1 -3 0 7.60 9.00
1 -3 0 19.20 9.10
-1 -3 0 19.40 9.90
1 3 0 11.70 7.90
1 3 0 8.40 8.40
-1 3 0 10.90 7.30
-1 3 0 16.10 7.50
-1 3 0 11.70 8.20
-1 3 0 27.80 11.10
1 3 0 14.40 5.20
1 3 0 16.70 3.60
2 -3 0 606.14 34.60
-2 -3 0 637.54 24.20
-2 -3 0 659.93 34.40
2 -3 0 639.64 35.30
2 -3 0 577.94 34.50
-2 -3 0 609.74 36.20
2 3 0 603.14 33.20
2 3 0 623.84 25.60
-2 3 0 625.54 35.20
2 3 0 630.24 24.50
-2 3 0 688.03 37.90
-2 3 0 650.73 35.20
2 3 0 600.74 36.40
-2 3 0 630.54 31.80
3 -3 0 272.07 26.60
3 -3 0 268.47 28.10
-3 -3 0 272.67 21.30
-3 -3 0 207.28 25.40
3 -3 0 292.37 28.10
3 3 0 309.77 21.90
3 3 0 307.97 18.40
3 3 0 266.97 28.10
-3 3 0 293.57 28.80
-3 3 0 277.57 27.10
-3 3 0 353.66 27.10
3 3 0 293.47 13.30
-3 3 0 308.27 19.80
4 -3 0 21.20 13.20
-4 -3 0 29.30 12.80
-4 -3 0 24.60 9.10
4 -3 0 25.00 13.40
4 -3 0 57.59 14.60
-4 3 0 40.00 13.10
4 3 0 26.30 8.40
4 3 0 26.90 5.20
4 3 0 25.50 12.00
-4 3 0 35.00 14.40
4 3 0 25.80 8.40
-4 3 0 22.10 7.70
5 -3 0 351.36 34.10
-5 -3 0 324.07 22.70
5 -3 0 310.07 30.90
5 -3 0 356.16 36.40
-5 -3 0 370.06 34.50
5 3 0 347.27 24.80
-5 3 0 367.76 35.80
-5 3 0 329.37 31.80
-5 3 0 355.16 18.90
5 3 0 347.87 33.30
5 3 0 367.66 23.40
6 -3 0 709.73 42.60
-6 -3 0 733.23 45.00
6 -3 0 697.43 46.50
6 3 0 805.42 42.40
6 3 0 747.13 32.60
6 3 0 680.83 44.30
-6 3 0 806.82 28.10
-6 3 0 680.53 42.60
6 3 0 690.63 34.80
7 -3 0 -5.80 8.00
7 -3 0 -2.90 10.40
-7 -3 0 5.10 10.80
7 3 0 6.70 10.10
7 3 0 -8.20 4.60
7 3 0 -0.20 7.00
-7 3 0 -3.20 10.20
7 3 0 1.90 5.50
7 3 0 14.30 11.60
8 -3 0 82.49 22.70
8 -3 0 97.69 19.50
8 3 0 122.89 25.70
8 3 0 83.39 11.70
8 3 0 50.19 12.10
-8 3 0 84.29 19.80
8 3 0 87.29 19.90
9 -3 0 1.50 9.10
9 -3 0 13.20 15.20
9 3 0 9.90 5.40
9 3 0 21.00 13.80
9 3 0 16.80 9.90
9 3 0 -6.80 8.10
10 -3 0 13.20 16.70
10 -3 0 12.80 14.00
10 3 0 14.30 11.90
10 3 0 -15.70 13.40
11 -3 0 -11.60 10.20
11 3 0 -3.60 11.30
11 3 0 -10.60 14.10
12 -3 0 9.30 19.00
12 3 0 9.40 18.70
12 3 0 12.50 15.60
13 -3 0 47.30 26.30
13 3 0 42.40 26.20
0 -4 0 5104.99 171.08
0 -4 0 4928.71 168.88
0 -4 0 4988.60 161.18
0 -4 0 5165.08 147.49
0 4 0 5187.78 169.38
0 4 0 4985.70 171.18
0 4 0 5034.50 160.88
0 4 0 4851.71 169.48
-1 -4 0 1375.76 53.29
1 -4 0 1346.77 61.19
1 -4 0 1448.66 47.30
1 -4 0 1395.66 64.49
1 -4 0 1471.45 60.89
-1 -4 0 1276.07 63.09
-1 -4 0 1419.56 64.09
-1 4 0 1346.47 61.39
-1 4 0 1379.86 63.49
1 4 0 1477.75 53.69
-1 4 0 1463.15 60.49
-1 4 0 1494.35 67.09
1 4 0 1449.26 64.09
1 4 0 1447.96 66.09
1 4 0 1412.66 44.70
2 -4 0 196.78 14.40
2 -4 0 224.88 26.00
-2 -4 0 204.38 14.00
-2 -4 0 164.38 23.10
-2 -4 0 237.48 27.80
2 -4 0 211.68 26.60
2 -4 0 205.28 25.60
2 4 0 237.58 14.60
-2 4 0 193.18 24.10
2 4 0 173.28 11.70
-2 4 0 207.38 23.10
2 4 0 285.37 31.50
-2 4 0 191.28 23.00
2 4 0 199.58 24.40
-2 4 0 190.28 25.90
-3 -4 0 1528.45 66.09
-3 -4 0 1587.24 71.89
3 -4 0 1676.53 71.59
3 -4 0 1537.15 70.69
3 -4 0 1562.14 70.09
3 4 0 1451.55 65.09
-3 4 0 1491.15 62.59
-3 4 0 1495.95 67.89
3 4 0 1515.35 71.29
3 4 0 1575.84 55.19
-3 4 0 1396.26 68.59
3 4 0 1501.55 50.19
4 -4 0 2373.36 95.59
-4 -4 0 2183.48 85.89
4 -4 0 2047.50 91.19
4 -4 0 2360.46 93.89
-4 -4 0 2338.07 95.49
-4 4 0 2403.86 94.79
4 4 0 2274.77 86.89
4 4 0 2168.58 94.49
-4 4 0 2176.68 81.69
4 4 0 2136.69 78.29
4 4 0 2204.18 68.39
-4 4 0 2214.98 93.39
5 -4 0 138.89 22.90
5 -4 0 79.09 20.60
-5 -4 0 130.69 19.70
-5 4 0 143.19 16.60
-5 4 0 107.49 21.90
5 4 0 131.89 17.80
5 4 0 140.59 25.30
5 4 0 150.58 8.90
5 4 0 125.49 18.30
6 -4 0 419.36 43.10
-6 -4 0 436.06 30.00
6 4 0 469.65 21.00
6 4 0 484.15 32.60
6 4 0 469.95 20.90
-6 4 0 532.85 26.30
6 4 0 473.15 30.80
6 4 0 466.35 45.20
-6 4 0 479.95 44.40
7 -4 0 1224.08 68.69
-7 4 0 1179.68 43.60
7 4 0 1245.68 53.99
7 4 0 1246.28 59.79
-7 4 0 1116.39 63.79
7 4 0 1182.18 44.80
7 4 0 1154.98 65.79
7 4 0 1260.07 45.90
8 -4 0 1197.68 70.89
8 4 0 1159.58 46.40
8 4 0 1190.08 67.59
8 4 0 1133.79 46.00
8 4 0 1107.99 49.90
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-1 1 -9 459.35 43.90
-1 1 -9 483.25 44.90
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-1 2 -9 206.98 21.40
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-1 2 -9 265.57 41.00
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-2 -2 -9 215.58 29.60
-2 -2 -9 151.08 27.60
-2 2 -9 145.99 27.20
-2 2 -9 172.78 21.30
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-2 2 -9 151.68 26.30
-3 -2 -9 63.39 17.70
-3 -2 -9 43.00 18.10
-3 -2 -9 52.69 22.00
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-3 2 -9 83.89 20.90
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13 3 -9 25.20 20.70
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12 -3 -9 756.22 57.69
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11 -3 -9 1013.40 70.39
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8 -3 -9 720.53 62.89
8 -3 -9 823.82 47.10
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6 -3 -9 10.60 11.90
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5 3 -9 364.86 35.20
4 -3 -9 1087.79 63.59
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3 -3 -9 1089.99 64.49
3 -3 -9 1170.28 64.99
3 3 -9 1101.49 68.79
3 3 -9 1169.18 50.49
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3 3 -9 1292.17 60.49
2 -3 -9 4.90 12.40
2 -3 -9 16.80 15.10
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4 -3 9 1522.55 77.39
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3 -5 -9 252.87 34.10
3 -5 -9 206.68 31.70
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3 5 -9 218.68 37.00
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-5 5 -9 52.09 23.20
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4 -6 -9 66.29 22.40
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7 3 -13 599.14 70.39
7 3 -13 786.42 79.39
7 3 -13 567.64 57.29
6 -3 -13 -13.20 16.90
6 -3 -13 -25.10 16.10
6 3 -13 17.80 22.40
6 3 -13 1.80 14.80
6 3 -13 25.00 21.60
5 -3 -13 499.85 59.49
5 -3 -13 489.95 57.39
5 3 -13 421.06 57.19
5 3 -13 495.05 62.79
5 3 -13 475.05 50.39
4 -3 -13 1067.89 72.99
4 -3 -13 1006.90 72.79
4 3 -13 1028.60 77.89
4 3 -13 1060.09 67.19
4 3 -13 1014.40 78.19
3 -3 -13 124.49 31.80
3 -3 -13 95.69 28.60
3 3 -13 57.29 27.20
3 3 -13 63.59 27.00
3 3 -13 120.89 28.90
2 -3 -13 92.79 29.10
2 -3 -13 140.59 32.40
2 3 -13 207.68 42.20
2 3 -13 153.78 31.40
2 3 -13 100.49 29.20
1 -3 -13 407.56 53.89
1 -3 -13 526.85 58.49
1 3 -13 487.95 53.09
1 3 -13 483.95 60.19
1 3 -13 416.26 60.69
0 -3 -13 642.84 63.29
0 -3 -13 524.25 62.09
0 3 -13 512.55 62.59
0 3 -13 608.34 71.89
0 3 -13 553.34 57.19
-1 -3 -13 213.08 38.10
-1 -3 -13 299.27 48.90
-1 3 -13 269.27 48.40
-1 3 -13 293.17 43.10
-1 3 -13 332.87 49.40
-2 -3 -13 -19.70 15.40
-2 -3 -13 -1.10 20.80
-2 3 -13 3.60 23.70
-2 3 -13 6.60 17.30
-2 3 -13 -1.60 18.00
-3 -3 -13 243.18 45.90
-3 3 -13 257.37 42.90
8 -4 -13 31.10 24.60
8 -4 -13 81.79 31.60
8 4 -13 28.10 19.10
8 4 -13 37.80 27.20
8 4 -13 49.40 25.90
7 -4 -13 19.30 18.50
7 -4 -13 12.60 20.60
7 4 -13 42.20 22.50
7 4 -13 50.89 20.10
7 4 -13 -11.30 19.70
6 -4 -13 40.50 25.70
6 -4 -13 -0.10 21.20
6 4 -13 49.50 19.90
6 4 -13 68.79 26.90
5 -4 -13 -12.10 17.80
5 -4 -13 -29.20 16.50
5 4 -13 8.50 16.60
5 4 -13 23.20 20.60
5 4 -13 24.50 16.90
4 -4 -13 37.50 23.30
4 -4 -13 33.80 20.90
4 4 -13 27.10 24.70
4 4 -13 58.39 26.90
4 4 -13 79.89 23.20
3 -4 -13 23.20 21.80
3 -4 -13 29.20 20.10
3 4 -13 -10.90 14.20
3 4 -13 27.30 19.80
2 -4 -13 19.10 19.00
2 -4 -13 -0.60 15.00
2 4 -13 10.70 22.30
2 4 -13 -7.30 19.60
2 4 -13 10.90 15.60
1 -4 -13 43.30 20.70
1 -4 -13 -7.70 11.90
1 4 -13 27.50 23.10
1 4 -13 -16.40 16.30
1 4 -13 37.70 19.70
0 -4 -13 0.20 16.80
0 -4 -13 19.60 18.90
0 4 -13 -2.10 13.20
0 4 -13 -10.60 20.30
0 4 -13 6.30 20.40
-1 -4 -13 204.28 40.90
-1 4 -13 176.48 40.90
-1 4 -13 160.88 32.30
-1 4 -13 95.99 36.70
5 -5 -13 304.47 49.70
5 -5 -13 302.47 49.30
5 5 -13 276.87 51.29
5 5 -13 274.37 51.09
4 -5 -13 620.64 64.89
4 -5 -13 508.45 60.99
4 5 -13 539.55 68.29
4 5 -13 371.96 60.49
3 -5 -13 189.88 37.50
3 -5 -13 285.77 45.00
3 5 -13 276.77 49.20
3 5 -13 289.47 54.39
2 -5 -13 -1.10 20.10
2 -5 -13 -10.20 13.40
2 5 -13 33.60 28.00
2 5 -13 31.40 28.90
1 -5 -13 307.67 49.30
1 5 -13 381.26 59.39
1 5 -13 340.97 56.89
9 0 -14 106.09 34.30
9 0 -14 181.58 39.20
8 0 -14 468.85 57.49
8 0 -14 411.66 59.89
7 0 -14 169.58 35.20
7 0 -14 88.19 30.50
6 0 -14 18.40 18.80
6 0 -14 36.10 21.40
5 0 -14 201.38 38.70
5 0 -14 194.38 42.20
4 0 -14 1522.35 92.39
4 0 -14 1838.22 106.59
3 0 -14 604.64 64.09
3 0 -14 693.23 73.89
2 0 -14 58.29 28.50
2 0 -14 93.09 30.60
1 0 -14 797.22 78.79
1 0 -14 722.53 72.69
0 0 -14 438.46 55.69
0 0 -14 380.46 50.99
0 0 -14 465.15 60.79
-1 0 -14 49.99 26.60
-1 0 -14 87.89 29.90
-1 0 -14 75.29 27.50
-2 0 -14 86.99 32.20
-2 0 -14 78.49 28.20
-2 0 -14 101.89 32.70
9 -1 -14 -9.00 21.40
9 -1 -14 19.60 24.70
9 1 -14 32.10 20.50
9 1 -14 -4.40 17.00
8 -1 -14 -8.60 18.00
8 -1 -14 11.40 18.30
8 1 -14 15.10 22.40
8 1 -14 33.80 22.20
7 -1 -14 32.50 18.70
7 -1 -14 36.30 23.80
7 1 -14 11.70 19.60
7 1 -14 8.20 20.60
6 -1 -14 -5.10 18.60
6 -1 -14 -12.50 16.90
6 1 -14 -12.20 16.20
6 1 -14 -21.70 16.30
5 -1 -14 26.80 23.20
5 -1 -14 -3.90 12.40
5 1 -14 21.80 23.70
5 1 -14 -19.60 13.90
4 -1 -14 0.70 17.50
4 -1 -14 -7.60 12.30
4 1 -14 -3.70 13.60
4 1 -14 -17.30 14.40
3 -1 -14 -4.40 17.80
3 -1 -14 -10.10 17.90
3 1 -14 -22.20 13.90
3 1 -14 14.60 21.30
2 -1 -14 38.80 24.10
2 -1 -14 33.80 23.80
2 1 -14 9.80 18.10
2 1 -14 38.80 26.70
2 1 -14 23.60 18.90
1 -1 -14 44.50 24.50
1 -1 -14 46.20 23.10
1 1 -14 26.90 21.40
1 1 -14 -0.40 19.80
1 1 -14 46.10 23.60
0 -1 -14 20.50 18.30
0 -1 -14 26.10 23.20
0 1 -14 9.60 20.90
0 1 -14 -4.00 15.80
0 1 -14 25.10 21.90
-1 -1 -14 7.50 16.00
-1 -1 -14 -16.70 18.50
-1 1 -14 4.50 18.50
-1 1 -14 35.80 25.50
-1 1 -14 3.80 18.80
-2 -1 -14 -16.00 14.90
-2 -1 -14 -14.60 12.10
-2 -1 -14 -0.30 21.70
-2 1 -14 -24.40 14.50
-2 1 -14 -17.40 18.10
-2 1 -14 23.00 19.30
8 -2 -14 545.25 68.59
8 -2 -14 654.23 70.59
8 2 -14 652.73 77.49
8 2 -14 637.44 74.69
8 2 -14 607.34 63.29
7 -2 -14 361.06 50.89
7 2 -14 380.76 58.99
7 2 -14 289.37 50.69
7 2 -14 409.46 51.49
6 -2 -14 3.00 17.40
6 -2 -14 -17.50 17.60
6 2 -14 8.10 16.00
6 2 -14 0.80 13.80
6 2 -14 6.00 17.20
5 -2 -14 218.48 39.20
5 -2 -14 203.88 42.30
5 2 -14 393.96 58.79
5 2 -14 268.97 48.60
5 2 -14 189.78 36.00
4 -2 -14 816.32 78.39
4 -2 -14 802.52 75.09
4 2 -14 695.23 66.79
4 2 -14 797.42 79.59
4 2 -14 594.54 72.39
3 -2 -14 372.16 52.29
3 -2 -14 418.86 54.89
3 2 -14 400.96 57.29
3 2 -14 343.07 51.09
3 2 -14 259.17 42.60
2 -2 -14 43.80 25.30
2 -2 -14 56.59 26.70
2 2 -14 49.20 19.70
2 2 -14 53.79 29.90
2 2 -14 82.79 29.70
1 -2 -14 681.83 71.19
1 -2 -14 654.43 68.99
1 2 -14 641.34 68.69
1 2 -14 657.63 65.89
1 2 -14 493.25 65.79
0 -2 -14 424.86 56.69
0 -2 -14 586.84 64.39
0 2 -14 553.54 60.79
0 2 -14 384.76 54.79
0 2 -14 505.45 65.99
-1 -2 -14 201.68 43.90
-1 -2 -14 202.18 40.10
-1 2 -14 264.17 48.50
-1 2 -14 242.38 43.80
7 -3 -14 82.89 33.50
7 -3 -14 93.89 33.40
7 3 -14 55.79 29.40
7 3 -14 67.29 31.20
7 3 -14 64.79 23.80
6 -3 -14 42.90 23.20
6 -3 -14 -0.90 20.50
6 3 -14 75.19 26.40
6 3 -14 7.70 22.00
6 3 -14 40.60 23.40
5 -3 -14 21.90 21.30
5 -3 -14 -35.60 14.80
5 3 -14 -6.00 17.80
5 3 -14 0.80 14.60
5 3 -14 0.30 16.60
4 -3 -14 27.10 22.50
4 -3 -14 -14.20 15.50
4 3 -14 17.90 19.20
4 3 -14 -8.00 16.40
4 3 -14 11.00 20.40
3 -3 -14 29.00 20.30
3 -3 -14 -14.90 17.40
3 3 -14 19.00 22.70
3 3 -14 18.10 19.40
3 3 -14 14.60 18.70
2 -3 -14 -3.90 18.30
2 -3 -14 24.40 23.20
2 3 -14 3.50 21.40
2 3 -14 13.80 19.00
2 3 -14 4.10 17.80
1 -3 -14 -12.50 20.10
1 -3 -14 20.60 22.20
1 3 -14 24.20 24.90
1 3 -14 6.90 17.00
1 3 -14 32.10 19.70
0 -3 -14 47.50 26.20
0 -3 -14 -23.20 13.50
0 3 -14 -14.70 13.90
0 3 -14 11.00 20.00
0 3 -14 -16.10 13.60
5 -4 -14 184.88 41.50
5 4 -14 217.58 37.70
4 -4 -14 524.25 63.19
4 -4 -14 482.35 59.49
4 4 -14 457.05 66.09
4 4 -14 643.44 79.49
4 4 -14 542.05 56.79
3 -4 -14 272.97 48.20
3 -4 -14 302.77 47.60
3 4 -14 231.88 48.10
3 4 -14 251.87 50.49
3 4 -14 245.08 39.70
7 0 -15 14.60 22.40
7 0 -15 -26.70 15.50
6 0 -15 -13.50 13.80
6 0 -15 14.70 17.10
5 0 -15 28.70 22.10
5 0 -15 -10.80 20.80
4 0 -15 -38.80 17.70
4 0 -15 -3.50 18.40
3 0 -15 23.50 25.30
3 0 -15 -26.90 14.10
2 0 -15 11.80 17.50
2 0 -15 -1.30 13.60
1 0 -15 -9.40 14.40
1 0 -15 -23.80 17.00
6 -1 -15 6.90 22.90
6 -1 -15 40.90 26.60
6 1 -15 60.79 30.80
6 1 -15 8.50 19.60
5 -1 -15 142.99 37.90
5 -1 -15 157.58 35.90
5 1 -15 165.48 43.30
5 1 -15 183.78 38.40
4 -1 -15 755.52 81.29
4 -1 -15 962.40 83.59
4 1 -15 905.41 90.49
4 1 -15 978.70 83.19
3 -1 -15 372.26 54.99
3 -1 -15 313.57 50.29
3 1 -15 305.67 51.79
3 1 -15 310.97 55.69
3 1 -15 251.37 44.00
2 -1 -15 98.79 33.10
2 -1 -15 95.09 35.30
2 1 -15 36.20 27.00
2 1 -15 71.49 28.80
2 1 -15 51.39 24.30
1 -1 -15 496.65 64.89
1 1 -15 514.05 62.09
1 1 -15 617.24 69.39
5 -2 -15 13.10 23.70
5 -2 -15 72.09 27.60
5 2 -15 72.39 29.60
5 2 -15 38.10 23.70
5 2 -15 18.80 25.70
4 -2 -15 66.29 28.50
4 -2 -15 41.10 24.70
4 2 -15 -20.50 17.90
4 2 -15 2.70 19.60
4 2 -15 27.30 23.10
3 -2 -15 54.39 27.70
3 -2 -15 49.80 27.00
3 2 -15 24.00 26.20
3 2 -15 36.40 23.00
3 2 -15 0.10 24.40
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 26721
_shelx_res_file
;
TITL Mo-3 in P2(1)/c
shelx.res
created by SHELXL-2019/3 at 10:08:32 on 22-May-2024
CELL 0.71073 12.1857 8.0515 12.6153 90.000 105.490 90.000
ZERR 4.00 0.0007 0.0005 0.0008 0.000 0.002 0.000
LATT 1
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H O MO
UNIT 48 52 12 4
MERG 2
FMAP 2
PLAN 3
SIZE 0.140 0.270 0.340
ACTA
BOND $H
CONF
L.S. 13
TEMP -123.00
WGHT 0.018800 0.596200
FVAR 0.52172
C1 1 0.816049 0.512018 0.617231 11.00000 0.01470 0.02574 =
0.01620 0.00023 -0.00010 -0.00298
AFIX 43
H1 2 0.871623 0.568453 0.590368 11.00000 -1.20000
AFIX 0
C2 1 0.742793 0.586485 0.673945 11.00000 0.02305 0.02228 =
0.01692 -0.00437 -0.00313 0.00526
AFIX 43
H2 2 0.741395 0.700674 0.692500 11.00000 -1.20000
AFIX 0
C3 1 0.672575 0.461318 0.697856 11.00000 0.01695 0.03440 =
0.00914 0.00113 0.00144 0.00891
AFIX 43
H3 2 0.615467 0.476238 0.735605 11.00000 -1.20000
AFIX 0
C4 1 0.701700 0.308887 0.655893 11.00000 0.01617 0.02176 =
0.01564 0.00666 0.00157 0.00279
AFIX 43
H4 2 0.666266 0.204813 0.659823 11.00000 -1.20000
AFIX 0
C5 1 0.792347 0.337093 0.607098 11.00000 0.01292 0.02124 =
0.01448 0.00123 -0.00149 0.00216
C6 1 0.863537 0.203174 0.571375 11.00000 0.02038 0.02498 =
0.02181 0.00119 0.00257 0.00990
C7 1 0.952702 0.148153 0.676207 11.00000 0.03044 0.04218 =
0.03549 -0.00465 -0.00209 0.01900
AFIX 137
H7A 2 1.000785 0.243025 0.707718 11.00000 -1.50000
H7B 2 1.000107 0.060012 0.658058 11.00000 -1.50000
H7C 2 0.914114 0.106311 0.729745 11.00000 -1.50000
AFIX 0
C8 1 0.790384 0.053736 0.523769 11.00000 0.03569 0.03974 =
0.06546 -0.02825 0.00260 0.01226
AFIX 137
H8A 2 0.838440 -0.032870 0.504889 11.00000 -1.50000
H8B 2 0.732053 0.087341 0.457472 11.00000 -1.50000
H8C 2 0.753562 0.010529 0.578296 11.00000 -1.50000
AFIX 0
C9 1 0.923220 0.266612 0.489269 11.00000 0.07861 0.05449 =
0.07730 0.02908 0.06086 0.04009
AFIX 137
H9A 2 0.866552 0.299405 0.421602 11.00000 -1.50000
H9B 2 0.971821 0.178851 0.472642 11.00000 -1.50000
H9C 2 0.970149 0.362890 0.520100 11.00000 -1.50000
AFIX 0
C10 1 0.545180 0.318126 0.397990 11.00000 0.01737 0.01896 =
0.01845 0.00499 0.00644 0.00641
C11 1 0.574647 0.707250 0.444431 11.00000 0.01243 0.02671 =
0.01704 -0.00213 0.00299 -0.00241
C12 1 0.698285 0.518958 0.378586 11.00000 0.01969 0.01549 =
0.02302 0.00115 0.00391 0.00410
O1 3 0.502174 0.215591 0.336462 11.00000 0.02679 0.02238 =
0.02406 -0.00968 0.00325 0.00049
O2 3 0.552134 0.839639 0.411259 11.00000 0.02567 0.01561 =
0.03553 0.00723 0.00671 0.00199
O3 3 0.737681 0.542854 0.306343 11.00000 0.04128 0.02920 =
0.02738 0.00549 0.02164 0.00437
MO1 4 0.633109 0.485283 0.503172 11.00000 0.01234 0.01388 =
0.01223 0.00043 0.00287 0.00102
HKLF 4
REM Mo-3 in P2(1)/c
REM wR2 = 0.0536, GooF = S = 1.027, Restrained GooF = 1.027 for all data
REM R1 = 0.0252 for 1892 Fo > 4sig(Fo) and 0.0362 for all 2269 data
REM 148 parameters refined using 0 restraints
END
WGHT 0.0188 0.5962
REM Highest difference peak 0.379, deepest hole -0.341, 1-sigma level 0.084
Q1 1 0.9012 0.1819 0.6204 11.00000 0.05 0.38
Q2 1 0.8380 0.2754 0.6012 11.00000 0.05 0.35
Q3 1 0.9819 0.2187 0.6435 11.00000 0.05 0.35
;
_shelx_res_checksum 27844
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8160(2) 0.5120(3) 0.6172(2) 0.0197(6) Uani d 1 . .
H H1 0.871623 0.568453 0.590368 0.024 Uiso calc 1 . .
C C2 0.7428(2) 0.5865(4) 0.6739(2) 0.0224(7) Uani d 1 . .
H H2 0.741395 0.700674 0.692500 0.027 Uiso calc 1 . .
C C3 0.6726(2) 0.4613(3) 0.6979(2) 0.0206(6) Uani d 1 . .
H H3 0.615467 0.476238 0.735605 0.025 Uiso calc 1 . .
C C4 0.7017(2) 0.3089(3) 0.6559(2) 0.0184(6) Uani d 1 . .
H H4 0.666266 0.204813 0.659823 0.022 Uiso calc 1 . .
C C5 0.7923(2) 0.3371(3) 0.6071(2) 0.0172(6) Uani d 1 . .
C C6 0.8635(2) 0.2032(3) 0.5714(2) 0.0230(7) Uani d 1 . .
C C7 0.9527(3) 0.1482(4) 0.6762(3) 0.0381(9) Uani d 1 . .
H H7A 1.000785 0.243025 0.707718 0.057 Uiso calc 1 . .
H H7B 1.000107 0.060012 0.658058 0.057 Uiso calc 1 . .
H H7C 0.914114 0.106311 0.729745 0.057 Uiso calc 1 . .
C C8 0.7904(3) 0.0537(4) 0.5238(3) 0.0491(11) Uani d 1 . .
H H8A 0.838440 -0.032870 0.504889 0.074 Uiso calc 1 . .
H H8B 0.732053 0.087341 0.457472 0.074 Uiso calc 1 . .
H H8C 0.753562 0.010529 0.578296 0.074 Uiso calc 1 . .
C C9 0.9232(4) 0.2666(5) 0.4893(3) 0.0625(13) Uani d 1 . .
H H9A 0.866552 0.299405 0.421602 0.094 Uiso calc 1 . .
H H9B 0.971821 0.178851 0.472642 0.094 Uiso calc 1 . .
H H9C 0.970149 0.362890 0.520100 0.094 Uiso calc 1 . .
C C10 0.5452(2) 0.3181(3) 0.3980(2) 0.0179(6) Uani d 1 . .
C C11 0.5746(2) 0.7073(4) 0.4444(2) 0.0189(6) Uani d 1 . .
C C12 0.6983(2) 0.5190(3) 0.3786(2) 0.0197(6) Uani d 1 . .
O O1 0.50217(16) 0.2156(2) 0.33646(16) 0.0251(5) Uani d 1 . .
O O2 0.55213(16) 0.8396(2) 0.41126(16) 0.0259(5) Uani d 1 . .
O O3 0.73768(18) 0.5429(2) 0.30634(17) 0.0302(5) Uani d 1 . .
Mo Mo1 0.63311(2) 0.48528(3) 0.50317(2) 0.01290(8) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0147(15) 0.0257(16) 0.0162(14) -0.0030(12) -0.0001(11) 0.0002(12)
C2 0.0230(18) 0.0223(15) 0.0169(16) 0.0053(13) -0.0031(13) -0.0044(12)
C3 0.0170(16) 0.0344(17) 0.0091(14) 0.0089(13) 0.0014(11) 0.0011(12)
C4 0.0162(16) 0.0218(15) 0.0156(15) 0.0028(12) 0.0016(12) 0.0067(12)
C5 0.0129(16) 0.0212(15) 0.0145(15) 0.0022(11) -0.0015(12) 0.0012(11)
C6 0.0204(17) 0.0250(16) 0.0218(16) 0.0099(13) 0.0026(13) 0.0012(12)
C7 0.030(2) 0.042(2) 0.035(2) 0.0190(16) -0.0021(16) -0.0046(16)
C8 0.036(2) 0.040(2) 0.065(3) 0.0123(17) 0.0026(19) -0.0283(19)
C9 0.079(3) 0.054(3) 0.077(3) 0.040(2) 0.061(3) 0.029(2)
C10 0.0174(16) 0.0190(15) 0.0184(15) 0.0064(12) 0.0064(12) 0.0050(12)
C11 0.0124(16) 0.0267(17) 0.0170(15) -0.0024(12) 0.0030(12) -0.0021(12)
C12 0.0197(16) 0.0155(15) 0.0230(16) 0.0041(12) 0.0039(13) 0.0011(12)
O1 0.0268(12) 0.0224(11) 0.0241(12) 0.0005(9) 0.0032(9) -0.0097(9)
O2 0.0257(12) 0.0156(11) 0.0355(13) 0.0020(9) 0.0067(10) 0.0072(9)
O3 0.0413(14) 0.0292(12) 0.0274(12) 0.0044(10) 0.0216(11) 0.0055(9)
Mo1 0.01234(14) 0.01388(13) 0.01223(13) 0.00102(10) 0.00287(9) 0.00043(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C5 . . 108.7(2) ?
C2 C1 Mo1 . . 73.84(15) ?
C5 C1 Mo1 . . 73.53(15) ?
C2 C1 H1 . . 125.6 ?
C5 C1 H1 . . 125.6 ?
Mo1 C1 H1 . . 118.8 ?
C3 C2 C1 . . 107.8(2) ?
C3 C2 Mo1 . . 73.69(15) ?
C1 C2 Mo1 . . 70.87(15) ?
C3 C2 H2 . . 126.1 ?
C1 C2 H2 . . 126.1 ?
Mo1 C2 H2 . . 121.1 ?
C2 C3 C4 . . 108.2(3) ?
C2 C3 Mo1 . . 71.79(15) ?
C4 C3 Mo1 . . 71.76(15) ?
C2 C3 H3 . . 125.9 ?
C4 C3 H3 . . 125.9 ?
Mo1 C3 H3 . . 122.2 ?
C3 C4 C5 . . 108.9(2) ?
C3 C4 Mo1 . . 73.42(15) ?
C5 C4 Mo1 . . 72.33(15) ?
C3 C4 H4 . . 125.5 ?
C5 C4 H4 . . 125.5 ?
Mo1 C4 H4 . . 120.4 ?
C4 C5 C1 . . 106.2(2) ?
C4 C5 C6 . . 125.8(2) ?
C1 C5 C6 . . 127.1(3) ?
C4 C5 Mo1 . . 72.64(14) ?
C1 C5 Mo1 . . 70.68(14) ?
C6 C5 Mo1 . . 129.98(18) ?
C9 C6 C8 . . 109.7(3) ?
C9 C6 C5 . . 112.4(2) ?
C8 C6 C5 . . 110.9(2) ?
C9 C6 C7 . . 109.3(3) ?
C8 C6 C7 . . 108.5(3) ?
C5 C6 C7 . . 106.1(2) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6 C9 H9A . . 109.5 ?
C6 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C6 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
O1 C10 Mo1 . . 174.6(2) ?
O2 C11 Mo1 . . 173.1(2) ?
O3 C12 Mo1 . . 178.2(2) ?
C12 Mo1 C10 . . 79.64(11) ?
C12 Mo1 C11 . . 76.04(11) ?
C10 Mo1 C11 . . 106.46(11) ?
C12 Mo1 C1 . . 87.50(11) ?
C10 Mo1 C1 . . 137.22(10) ?
C11 Mo1 C1 . . 109.68(10) ?
C12 Mo1 C5 . . 93.81(10) ?
C10 Mo1 C5 . . 104.20(10) ?
C11 Mo1 C5 . . 145.19(10) ?
C1 Mo1 C5 . . 35.79(9) ?
C12 Mo1 C2 . . 115.65(11) ?
C10 Mo1 C2 . . 156.39(10) ?
C11 Mo1 C2 . . 95.11(10) ?
C1 Mo1 C2 . . 35.29(9) ?
C5 Mo1 C2 . . 58.97(9) ?
C12 Mo1 C4 . . 127.37(10) ?
C10 Mo1 C4 . . 98.49(10) ?
C11 Mo1 C4 . . 149.01(10) ?
C1 Mo1 C4 . . 58.45(10) ?
C5 Mo1 C4 . . 35.03(9) ?
C2 Mo1 C4 . . 58.06(10) ?
C12 Mo1 C3 . . 145.58(11) ?
C10 Mo1 C3 . . 123.87(10) ?
C11 Mo1 C3 . . 114.21(10) ?
C1 Mo1 C3 . . 58.09(10) ?
C5 Mo1 C3 . . 58.36(9) ?
C2 Mo1 C3 . . 34.52(10) ?
C4 Mo1 C3 . . 34.82(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.418(4) ?
C1 C5 . 1.437(4) ?
C1 Mo1 . 2.318(3) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.406(4) ?
C2 Mo1 . 2.357(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.419(4) ?
C3 Mo1 . 2.381(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.419(4) ?
C4 Mo1 . 2.360(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.525(4) ?
C5 Mo1 . 2.356(3) ?
C6 C9 . 1.505(4) ?
C6 C8 . 1.522(4) ?
C6 C7 . 1.536(4) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 O1 . 1.158(3) ?
C10 Mo1 . 1.990(3) ?
C11 O2 . 1.151(3) ?
C11 Mo1 . 1.992(3) ?
C12 O3 . 1.154(3) ?
C12 Mo1 . 1.960(3) ?
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_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 O2 3_666 0.95 2.60 3.212(3) 123 yes
C2 H2 O3 4_576 0.95 2.52 3.429(4) 160 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . -0.9(3) ?
Mo1 C1 C2 C3 . . . . 64.91(18) ?
C5 C1 C2 Mo1 . . . . -65.81(18) ?
C1 C2 C3 C4 . . . . -0.1(3) ?
Mo1 C2 C3 C4 . . . . 62.92(18) ?
C1 C2 C3 Mo1 . . . . -63.06(18) ?
C2 C3 C4 C5 . . . . 1.2(3) ?
Mo1 C3 C4 C5 . . . . 64.09(18) ?
C2 C3 C4 Mo1 . . . . -62.93(19) ?
C3 C4 C5 C1 . . . . -1.7(3) ?
Mo1 C4 C5 C1 . . . . 63.12(17) ?
C3 C4 C5 C6 . . . . 168.0(2) ?
Mo1 C4 C5 C6 . . . . -127.2(3) ?
C3 C4 C5 Mo1 . . . . -64.78(18) ?
C2 C1 C5 C4 . . . . 1.6(3) ?
Mo1 C1 C5 C4 . . . . -64.44(17) ?
C2 C1 C5 C6 . . . . -167.9(2) ?
Mo1 C1 C5 C6 . . . . 126.0(3) ?
C2 C1 C5 Mo1 . . . . 66.01(18) ?
C4 C5 C6 C9 . . . . 160.1(3) ?
C1 C5 C6 C9 . . . . -32.3(4) ?
Mo1 C5 C6 C9 . . . . 63.0(4) ?
C4 C5 C6 C8 . . . . 37.0(4) ?
C1 C5 C6 C8 . . . . -155.4(3) ?
Mo1 C5 C6 C8 . . . . -60.1(3) ?
C4 C5 C6 C7 . . . . -80.5(3) ?
C1 C5 C6 C7 . . . . 87.0(3) ?
Mo1 C5 C6 C7 . . . . -177.7(2) ?