# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 2302881'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;Missouri State University
United States of America
;
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Br1 Ce1 Mo1 O4'
_chemical_formula_weight         380
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_Int_Tables_number      7

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2

_cell_length_a                   9.77750(10)
_cell_length_b                   5.82090(10)
_cell_length_c                   8.03220(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.0106
_cell_angle_gamma                90
_cell_volume                     457.143(11)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.74(3) 1 0 0 0 1 0 0 0 1
2 0.028(18) 1 0 0 0 -1 0 0 0 -1
3 0.033(19) -1 0 0 0 -1 0 0 0 -1
4 0.198(18) -1 0 0 0 1 0 0 0 1

_cell_formula_units_Z            4

_cell_measurement_reflns_used    19226
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      38.19
_cell_measurement_temperature    296.36(13)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    5.5207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             668

_exptl_absorpt_coefficient_mu    21.201
_exptl_crystal_description       block
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.046
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            translucentlightyellow
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_T_max  0.474
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      296.36
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            21979
_diffrn_reflns_theta_min         3.5
_diffrn_reflns_theta_max         38.1
_diffrn_reflns_theta_full        37.84
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             4706
_reflns_number_gt                4661
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0157
_refine_ls_wR_factor_gt          0.0193
_refine_ls_R_factor_all          0.0159
_refine_ls_wR_factor_ref         0.0194
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_goodness_of_fit_gt    1.32
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4706
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0266
_refine_ls_shift/su_mean         0.0064
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       913(15)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 
;  2285 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.033(19)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br -0.2901 2.4595 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ce -0.2486 2.6331 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.06780(3) 0.49756(5) -0.73530(4) Uani 0.00529(7) 2 1 d . . .
Mo2 Mo -0.34715(3) 0.00631(5) -0.48516(4) Uani 0.00581(7) 2 1 d . . .
Ce1 Ce -0.49130(2) 0.45566(4) -0.70036(2) Uani 0.00712(6) 2 1 d . . .
Ce2 Ce -0.92350(2) 0.95430(4) -0.44924(2) Uani 0.00731(6) 2 1 d . . .
Br1 Br -0.67877(5) 1.0015(2) -0.69846(5) Uani 0.01132(10) 2 1 d . . .
Br2 Br -0.73596(4) 0.4998(2) -0.94860(5) Uani 0.01129(10) 2 1 d . . .
O1 O -0.4326(3) 0.2703(5) -0.9718(4) Uiso 0.0088(6) 2 1 d . . .
O2 O -0.4364(4) 0.7367(5) -0.9225(4) Uiso 0.0091(5) 2 1 d . . .
O3 O -0.9798(4) 0.7704(5) -0.7211(5) Uiso 0.0097(6) 2 1 d . . .
O4 O -0.9833(4) 0.2366(5) -0.6710(4) Uiso 0.0109(6) 2 1 d . . .
O5 O -0.1726(4) -0.0018(9) -0.4374(4) Uiso 0.0136(5) 2 1 d . . .
O6 O -0.2431(3) 0.5214(6) -0.7014(3) Uiso 0.0080(5) 2 1 d . . .
O7 O -0.3583(5) 0.0633(6) -0.7009(4) Uiso 0.0111(8) 2 1 d . . .
O8 O -0.0563(5) 0.4396(6) -0.9504(4) Uiso 0.0113(7) 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 Ce2 . 1_655 3.7865(4) ?
Mo1 Ce2 . 2_664 3.4442(4) ?
Mo1 O3 . 1_655 1.810(3) ?
Mo1 O4 . 1_655 1.805(3) ?
Mo1 O6 . . 1.741(3) ?
Mo1 O8 . . 1.764(3) ?
Mo1 O8 . 2_565 2.320(3) ?
Mo2 Ce1 . . 3.4372(4) ?
Mo2 Ce1 . 2_555 3.8016(4) ?
Mo2 O1 . 2_555 1.818(3) ?
Mo2 O2 . 2_565 1.804(3) ?
Mo2 O5 . . 1.750(4) ?
Mo2 O7 . . 1.768(3) ?
Mo2 O7 . 2_555 2.321(3) ?
Ce1 Ce1 . 2_564 4.0491(2) ?
Ce1 Ce1 . 2_565 4.0491(2) ?
Ce1 Br1 . 1_545 3.2167(12) ?
Ce1 Br2 . . 3.1245(5) ?
Ce1 Br2 . 2_565 3.1433(5) ?
Ce1 O1 . . 2.499(3) ?
Ce1 O1 . 2_565 2.499(3) ?
Ce1 O2 . . 2.480(3) ?
Ce1 O2 . 2_565 2.554(3) ?
Ce1 O6 . . 2.457(3) ?
Ce1 O7 . . 2.628(4) ?
Ce2 Ce2 . 2_574 4.0512(2) ?
Ce2 Ce2 . 2_575 4.0512(2) ?
Ce2 Br1 . . 3.1321(5) ?
Ce2 Br1 . 2_575 3.1380(5) ?
Ce2 Br2 . 2_565 3.2172(12) ?
Ce2 O3 . . 2.493(3) ?
Ce2 O3 . 2_575 2.496(3) ?
Ce2 O4 . 1_565 2.493(3) ?
Ce2 O4 . 2_565 2.564(3) ?
Ce2 O5 . 1_465 2.451(4) ?
Ce2 O8 . 2_465 2.635(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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ce2 Mo1 Ce2 1_655 . 2_664 133.341(11) ?
Ce2 Mo1 O3 1_655 . 1_655 33.75(11) ?
Ce2 Mo1 O4 1_655 . 1_655 104.28(11) ?
Ce2 Mo1 O6 1_655 . . 102.46(11) ?
Ce2 Mo1 O8 1_655 . . 134.82(13) ?
Ce2 Mo1 O8 1_655 . 2_565 43.34(9) ?
Ce2 Mo1 O3 2_664 . 1_655 120.45(11) ?
Ce2 Mo1 O4 2_664 . 1_655 46.57(11) ?
Ce2 Mo1 O6 2_664 . . 122.84(11) ?
Ce2 Mo1 O8 2_664 . . 48.62(12) ?
Ce2 Mo1 O8 2_664 . 2_565 126.36(10) ?
O3 Mo1 O4 1_655 . 1_655 120.20(16) ?
O3 Mo1 O6 1_655 . . 112.84(16) ?
O3 Mo1 O8 1_655 . . 101.49(17) ?
O3 Mo1 O8 1_655 . 2_565 77.08(15) ?
O4 Mo1 O6 1_655 . . 118.22(16) ?
O4 Mo1 O8 1_655 . . 95.17(16) ?
O4 Mo1 O8 1_655 . 2_565 80.11(14) ?
O6 Mo1 O8 . . . 103.39(19) ?
O6 Mo1 O8 . . 2_565 83.14(15) ?
O8 Mo1 O8 . . 2_565 173.3(2) ?
Ce1 Mo2 Ce1 . . 2_555 133.538(11) ?
Ce1 Mo2 O1 . . 2_555 121.03(11) ?
Ce1 Mo2 O2 . . 2_565 46.42(10) ?
Ce1 Mo2 O5 . . . 122.05(15) ?
Ce1 Mo2 O7 . . . 48.63(12) ?
Ce1 Mo2 O7 . . 2_555 127.45(10) ?
Ce1 Mo2 O1 2_555 . 2_555 33.61(11) ?
Ce1 Mo2 O2 2_555 . 2_565 103.85(10) ?
Ce1 Mo2 O5 2_555 . . 102.16(14) ?
Ce1 Mo2 O7 2_555 . . 134.42(13) ?
Ce1 Mo2 O7 2_555 . 2_555 42.88(9) ?
O1 Mo2 O2 2_555 . 2_565 119.72(15) ?
O1 Mo2 O5 2_555 . . 114.31(19) ?
O1 Mo2 O7 2_555 . . 101.30(17) ?
O1 Mo2 O7 2_555 . 2_555 76.45(15) ?
O2 Mo2 O5 2_565 . . 115.68(19) ?
O2 Mo2 O7 2_565 . . 95.05(16) ?
O2 Mo2 O7 2_565 . 2_555 81.24(14) ?
O5 Mo2 O7 . . . 106.25(19) ?
O5 Mo2 O7 . . 2_555 79.96(16) ?
O7 Mo2 O7 . . 2_555 173.7(2) ?
Mo2 Ce1 Mo2 . . 2_554 67.189(8) ?
Mo2 Ce1 Ce1 . . 2_564 126.563(8) ?
Mo2 Ce1 Ce1 . . 2_565 66.317(7) ?
Mo2 Ce1 Br1 . . 1_545 66.791(15) ?
Mo2 Ce1 Br2 . . . 134.22(3) ?
Mo2 Ce1 Br2 . . 2_565 92.94(2) ?
Mo2 Ce1 O1 . . . 90.92(7) ?
Mo2 Ce1 O1 . . 2_565 91.27(7) ?
Mo2 Ce1 O2 . . . 140.82(8) ?
Mo2 Ce1 O2 . . 2_565 30.78(7) ?
Mo2 Ce1 O6 . . . 73.45(8) ?
Mo2 Ce1 O7 . . . 30.32(6) ?
Mo2 Ce1 Ce1 2_554 . 2_564 59.554(6) ?
Mo2 Ce1 Ce1 2_554 . 2_565 133.401(8) ?
Mo2 Ce1 Br1 2_554 . 1_545 68.464(14) ?
Mo2 Ce1 Br2 2_554 . . 87.60(2) ?
Mo2 Ce1 Br2 2_554 . 2_565 136.70(3) ?
Mo2 Ce1 O1 2_554 . . 23.74(7) ?
Mo2 Ce1 O1 2_554 . 2_565 143.96(8) ?
Mo2 Ce1 O2 2_554 . . 87.32(7) ?
Mo2 Ce1 O2 2_554 . 2_565 97.92(7) ?
Mo2 Ce1 O6 2_554 . . 75.04(8) ?
Mo2 Ce1 O7 2_554 . . 36.94(6) ?
Ce1 Ce1 Ce1 2_564 . 2_565 165.350(8) ?
Ce1 Ce1 Br1 2_564 . 1_545 96.290(9) ?
Ce1 Ce1 Br2 2_564 . . 49.961(9) ?
Ce1 Ce1 Br2 2_564 . 2_565 128.880(11) ?
Ce1 Ce1 O1 2_564 . . 35.88(7) ?
Ce1 Ce1 O1 2_564 . 2_565 130.34(7) ?
Ce1 Ce1 O2 2_564 . . 37.06(7) ?
Ce1 Ce1 O2 2_564 . 2_565 157.31(7) ?
Ce1 Ce1 O6 2_564 . . 88.67(6) ?
Ce1 Ce1 O7 2_564 . . 96.25(6) ?
Ce1 Ce1 Br1 2_565 . 1_545 95.738(9) ?
Ce1 Ce1 Br2 2_565 . . 128.486(11) ?
Ce1 Ce1 Br2 2_565 . 2_565 49.555(9) ?
Ce1 Ce1 O1 2_565 . . 156.97(7) ?
Ce1 Ce1 O1 2_565 . 2_565 35.89(7) ?
Ce1 Ce1 O2 2_565 . . 129.03(7) ?
Ce1 Ce1 O2 2_565 . 2_565 35.82(7) ?
Ce1 Ce1 O6 2_565 . . 89.06(6) ?
Ce1 Ce1 O7 2_565 . . 96.47(6) ?
Br1 Ce1 Br2 1_545 . . 68.56(3) ?
Br1 Ce1 Br2 1_545 . 2_565 68.34(3) ?
Br1 Ce1 O1 1_545 . . 77.31(7) ?
Br1 Ce1 O1 1_545 . 2_565 130.68(8) ?
Br1 Ce1 O2 1_545 . . 131.98(8) ?
Br1 Ce1 O2 1_545 . 2_565 75.83(7) ?
Br1 Ce1 O6 1_545 . . 133.70(9) ?
Br1 Ce1 O7 1_545 . . 64.40(10) ?
Br2 Ce1 Br2 . . 2_565 79.695(12) ?
Br2 Ce1 O1 . . . 69.80(8) ?
Br2 Ce1 O1 . . 2_565 126.30(8) ?
Br2 Ce1 O2 . . . 69.64(8) ?
Br2 Ce1 O2 . . 2_565 138.98(8) ?
Br2 Ce1 O6 . . . 137.84(6) ?
Br2 Ce1 O7 . . . 116.69(9) ?
Br2 Ce1 O1 2_565 . . 140.50(8) ?
Br2 Ce1 O1 2_565 . 2_565 69.47(8) ?
Br2 Ce1 O2 2_565 . . 124.98(8) ?
Br2 Ce1 O2 2_565 . 2_565 68.51(8) ?
Br2 Ce1 O6 2_565 . . 137.83(6) ?
Br2 Ce1 O7 2_565 . . 116.71(9) ?
O1 Ce1 O1 . . 2_565 149.74(11) ?
O1 Ce1 O2 . . . 66.87(10) ?
O1 Ce1 O2 . . 2_565 121.66(10) ?
O1 Ce1 O6 . . . 80.65(10) ?
O1 Ce1 O7 . . . 60.64(10) ?
O1 Ce1 O2 2_565 . . 93.33(10) ?
O1 Ce1 O2 2_565 . 2_565 65.77(10) ?
O1 Ce1 O6 2_565 . . 71.11(11) ?
O1 Ce1 O7 2_565 . . 116.26(11) ?
O2 Ce1 O2 . . 2_565 150.78(11) ?
O2 Ce1 O6 . . . 71.40(11) ?
O2 Ce1 O7 . . . 117.70(11) ?
O2 Ce1 O6 2_565 . . 82.17(10) ?
O2 Ce1 O7 2_565 . . 61.10(10) ?
O6 Ce1 O7 . . . 69.30(13) ?
Mo1 Ce2 Mo1 1_455 . 2_465 67.289(8) ?
Mo1 Ce2 Ce2 1_455 . 2_574 59.384(6) ?
Mo1 Ce2 Ce2 1_455 . 2_575 133.923(8) ?
Mo1 Ce2 Br1 1_455 . . 87.62(2) ?
Mo1 Ce2 Br1 1_455 . 2_575 136.97(3) ?
Mo1 Ce2 Br2 1_455 . 2_565 68.675(14) ?
Mo1 Ce2 O3 1_455 . . 23.78(7) ?
Mo1 Ce2 O3 1_455 . 2_575 144.50(8) ?
Mo1 Ce2 O4 1_455 . 1_565 86.67(7) ?
Mo1 Ce2 O4 1_455 . 2_565 98.03(7) ?
Mo1 Ce2 O5 1_455 . 1_465 74.13(10) ?
Mo1 Ce2 O8 1_455 . 2_465 37.18(7) ?
Mo1 Ce2 Ce2 2_465 . 2_574 126.510(8) ?
Mo1 Ce2 Ce2 2_465 . 2_575 66.771(7) ?
Mo1 Ce2 Br1 2_465 . . 134.35(3) ?
Mo1 Ce2 Br1 2_465 . 2_575 93.13(2) ?
Mo1 Ce2 Br2 2_465 . 2_565 66.750(15) ?
Mo1 Ce2 O3 2_465 . . 91.07(7) ?
Mo1 Ce2 O3 2_465 . 2_575 91.92(7) ?
Mo1 Ce2 O4 2_465 . 1_565 139.80(8) ?
Mo1 Ce2 O4 2_465 . 2_565 30.74(7) ?
Mo1 Ce2 O5 2_465 . 1_465 69.70(11) ?
Mo1 Ce2 O8 2_465 . 2_465 30.16(7) ?
Ce2 Ce2 Ce2 2_574 . 2_575 164.909(8) ?
Ce2 Ce2 Br1 2_574 . . 49.815(9) ?
Ce2 Ce2 Br1 2_574 . 2_575 128.715(11) ?
Ce2 Ce2 Br2 2_574 . 2_565 96.279(9) ?
Ce2 Ce2 O3 2_574 . . 35.73(7) ?
Ce2 Ce2 O3 2_574 . 2_575 130.06(7) ?
Ce2 Ce2 O4 2_574 . 1_565 37.36(8) ?
Ce2 Ce2 O4 2_574 . 2_565 157.10(7) ?
Ce2 Ce2 O5 2_574 . 1_465 91.43(7) ?
Ce2 Ce2 O8 2_574 . 2_465 96.36(7) ?
Ce2 Ce2 Br1 2_575 . . 128.478(12) ?
Ce2 Ce2 Br1 2_575 . 2_575 49.687(9) ?
Ce2 Ce2 Br2 2_575 . 2_565 96.109(9) ?
Ce2 Ce2 O3 2_575 . . 157.60(8) ?
Ce2 Ce2 O3 2_575 . 2_575 35.69(8) ?
Ce2 Ce2 O4 2_575 . 1_565 128.44(8) ?
Ce2 Ce2 O4 2_575 . 2_565 36.16(7) ?
Ce2 Ce2 O5 2_575 . 1_465 87.00(7) ?
Ce2 Ce2 O8 2_575 . 2_465 96.76(7) ?
Br1 Ce2 Br1 . . 2_575 79.662(12) ?
Br1 Ce2 Br2 . . 2_565 68.76(3) ?
Br1 Ce2 O3 . . . 69.30(8) ?
Br1 Ce2 O3 . . 2_575 125.56(8) ?
Br1 Ce2 O4 . . 1_565 70.41(9) ?
Br1 Ce2 O4 . . 2_565 140.32(8) ?
Br1 Ce2 O5 . . 1_465 140.80(7) ?
Br1 Ce2 O8 . . 2_465 116.78(9) ?
Br1 Ce2 Br2 2_575 . 2_565 68.39(3) ?
Br1 Ce2 O3 2_575 . . 139.96(8) ?
Br1 Ce2 O3 2_575 . 2_575 69.17(8) ?
Br1 Ce2 O4 2_575 . 1_565 125.69(8) ?
Br1 Ce2 O4 2_575 . 2_565 69.51(8) ?
Br1 Ce2 O5 2_575 . 1_465 136.41(7) ?
Br1 Ce2 O8 2_575 . 2_465 116.70(9) ?
Br2 Ce2 O3 2_565 . . 76.96(7) ?
Br2 Ce2 O3 2_565 . 2_575 130.71(8) ?
Br2 Ce2 O4 2_565 . 1_565 132.57(8) ?
Br2 Ce2 O4 2_565 . 2_565 76.85(7) ?
Br2 Ce2 O5 2_565 . 1_465 130.69(12) ?
Br2 Ce2 O8 2_565 . 2_465 64.27(10) ?
O3 Ce2 O3 . . 2_575 150.45(11) ?
O3 Ce2 O4 . . 1_565 66.77(10) ?
O3 Ce2 O4 . . 2_565 121.81(10) ?
O3 Ce2 O5 . . 1_465 81.92(11) ?
O3 Ce2 O8 . . 2_465 60.95(10) ?
O3 Ce2 O4 2_575 . 1_565 92.84(11) ?
O3 Ce2 O4 2_575 . 2_565 65.66(10) ?
O3 Ce2 O5 2_575 . 1_465 71.66(12) ?
O3 Ce2 O8 2_575 . 2_465 116.91(11) ?
O4 Ce2 O4 1_565 . 2_565 148.77(11) ?
O4 Ce2 O5 1_565 . 1_465 74.10(12) ?
O4 Ce2 O8 1_565 . 2_465 117.09(11) ?
O4 Ce2 O5 2_565 . 1_465 77.56(12) ?
O4 Ce2 O8 2_565 . 2_465 60.89(10) ?
O5 Ce2 O8 1_465 . 2_465 66.49(15) ?
Ce1 Br1 Ce2 1_565 . . 120.70(3) ?
Ce1 Br1 Ce2 1_565 . 2_574 111.35(3) ?
Ce2 Br1 Ce2 . . 2_574 80.498(11) ?
Ce1 Br2 Ce1 . . 2_564 80.484(11) ?
Ce1 Br2 Ce2 . . 2_564 111.70(3) ?
Ce1 Br2 Ce2 2_564 . 2_564 120.04(3) ?
Mo2 O1 Ce1 2_554 . . 122.65(16) ?
Mo2 O1 Ce1 2_554 . 2_564 128.88(17) ?
Ce1 O1 Ce1 . . 2_564 108.23(11) ?
Mo2 O2 Ce1 2_564 . . 148.50(18) ?
Mo2 O2 Ce1 2_564 . 2_564 102.80(14) ?
Ce1 O2 Ce1 . . 2_564 107.11(11) ?
Mo1 O3 Ce2 1_455 . . 122.47(17) ?
Mo1 O3 Ce2 1_455 . 2_574 128.46(18) ?
Ce2 O3 Ce2 . . 2_574 108.58(11) ?
Mo1 O4 Ce2 1_455 . 1_545 150.09(18) ?
Mo1 O4 Ce2 1_455 . 2_564 102.69(15) ?
Ce2 O4 Ce2 1_545 . 2_564 106.48(11) ?
Mo2 O5 Ce2 . . 1_645 164.49(17) ?
Mo1 O6 Ce1 . . . 163.85(19) ?
Mo2 O7 Mo2 . . 2_554 158.2(2) ?
Mo2 O7 Ce1 . . . 101.05(15) ?
Mo2 O7 Ce1 2_554 . . 100.18(12) ?
Mo1 O8 Mo1 . . 2_564 158.9(2) ?
Mo1 O8 Ce2 . . 2_664 101.21(15) ?
Mo1 O8 Ce2 2_564 . 2_664 99.48(12) ?

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
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2302882'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;Missouri State University
United States of America
;
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ce1 Cl1 Mo1 O4'
_chemical_formula_weight         335.5
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_Int_Tables_number      7

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2

_cell_length_a                   9.55130(10)
_cell_length_b                   5.793
_cell_length_c                   7.94950(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.0140(7)
_cell_angle_gamma                90
_cell_volume                     439.851(7)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.36(3) 1 0 0 0 1 0 0 0 1
2 0.256(15) 1 0 0 0 -1 0 0 0 -1
3 0.090(15) -1 0 0 0 1 0 0 0 1
4 0.292(16) -1 0 0 0 -1 0 0 0 -1

_cell_formula_units_Z            4

_cell_measurement_reflns_used    19294
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      38.4
_cell_measurement_temperature    296.97(13)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    5.0665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             596

_exptl_absorpt_coefficient_mu    13.557
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.039
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            translucentlightorange
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_T_max  0.717
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      296.97
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            20934
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         38.21
_diffrn_reflns_theta_full        37.6
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             4534
_reflns_number_gt                4494
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0136
_refine_ls_wR_factor_gt          0.0181
_refine_ls_R_factor_all          0.0138
_refine_ls_wR_factor_ref         0.0182
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_goodness_of_fit_gt    1.24
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4534
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0302
_refine_ls_shift/su_mean         0.0070
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       358(12)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 
;  2218 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.292(16)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce -0.2486 2.6331 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.06463(5) 0.50589(5) 0.72930(5) Uani 0.00512(8) 2 1 d . . .
Mo2 Mo 0.34954(5) 0.00201(6) 0.97764(5) Uani 0.00599(9) 2 1 d . . .
Ce1 Ce 0.49975(3) 0.45044(5) 0.76321(2) Uani 0.00708(8) 2 1 d . . .
Ce2 Ce 0.91378(3) 0.04967(5) 1.01256(2) Uani 0.00692(8) 2 1 d . . .
Cl1 Cl 0.68372(17) 1.0092(6) 0.76515(17) Uani 0.0135(3) 2 1 d . . .
Cl2 Cl 0.73163(19) 0.4896(6) 1.01397(16) Uani 0.0125(3) 2 1 d . . .
O1 O 0.4387(4) 0.2634(5) 1.0444(5) Uiso 0.0123(7) 2 1 d . . .
O2 O 0.4444(4) 0.7286(5) 0.9888(6) Uiso 0.0118(7) 2 1 d . . .
O3 O -0.0265(4) 0.7610(4) 0.7927(5) Uiso 0.0081(6) 2 1 d . . .
O4 O -0.0213(4) 0.2304(4) 0.7380(5) Uiso 0.0069(6) 2 1 d . . .
O5 O 0.1692(4) -0.0269(6) 1.0117(4) Uiso 0.0095(6) 2 1 d . . .
O6 O 0.2427(4) 0.4984(8) 0.7722(4) Uiso 0.0100(6) 2 1 d . . .
O7 O 0.3673(5) 0.0702(6) 0.7612(4) Uiso 0.0135(9) 2 1 d . . .
O8 O 0.0570(5) 0.5609(5) 0.5111(3) Uiso 0.0074(7) 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 Ce2 . 1_455 3.7593(4) ?
Mo1 Ce2 . 2_464 3.4165(4) ?
Mo1 O3 . . 1.787(3) ?
Mo1 O4 . . 1.796(3) ?
Mo1 O6 . . 1.735(4) ?
Mo1 O8 . . 1.765(3) ?
Mo1 O8 . 2_565 2.274(3) ?
Mo2 Ce1 . . 3.4225(4) ?
Mo2 Ce1 . 2_555 3.7523(4) ?
Mo2 O1 . . 1.817(3) ?
Mo2 O2 . 1_545 1.827(3) ?
Mo2 O5 . . 1.752(4) ?
Mo2 O7 . . 1.774(3) ?
Mo2 O7 . 2_555 2.299(3) ?
Ce1 Ce1 . 2_564 4.0160(3) ?
Ce1 Ce1 . 2_565 4.0160(3) ?
Ce1 Cl1 . 1_545 3.102(3) ?
Ce1 Cl2 . . 2.9880(16) ?
Ce1 Cl2 . 2_564 2.9923(16) ?
Ce1 O1 . . 2.552(4) ?
Ce1 O1 . 2_564 2.472(4) ?
Ce1 O2 . . 2.469(4) ?
Ce1 O2 . 2_564 2.472(4) ?
Ce1 O6 . . 2.472(4) ?
Ce1 O7 . . 2.540(4) ?
Ce2 Ce2 . 2_554 4.0162(3) ?
Ce2 Ce2 . 2_555 4.0162(3) ?
Ce2 Cl1 . 1_545 2.9579(15) ?
Ce2 Cl1 . 2_565 2.9965(16) ?
Ce2 Cl2 . . 3.086(3) ?
Ce2 O3 . 1_645 2.485(3) ?
Ce2 O3 . 2_665 2.547(4) ?
Ce2 O4 . 1_655 2.499(4) ?
Ce2 O4 . 2_655 2.496(3) ?
Ce2 O5 . 1_655 2.479(4) ?
Ce2 O8 . 2_665 2.638(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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ce2 Mo1 Ce2 1_455 . 2_464 132.084(14) ?
Ce2 Mo1 O3 1_455 . . 103.03(12) ?
Ce2 Mo1 O4 1_455 . . 34.61(12) ?
Ce2 Mo1 O6 1_455 . . 103.91(13) ?
Ce2 Mo1 O8 1_455 . . 134.40(12) ?
Ce2 Mo1 O8 1_455 . 2_565 43.79(9) ?
Ce2 Mo1 O3 2_464 . . 46.68(12) ?
Ce2 Mo1 O4 2_464 . . 119.76(12) ?
Ce2 Mo1 O6 2_464 . . 122.09(14) ?
Ce2 Mo1 O8 2_464 . . 49.54(11) ?
Ce2 Mo1 O8 2_464 . 2_565 127.67(9) ?
O3 Mo1 O4 . . . 120.07(16) ?
O3 Mo1 O6 . . . 116.26(18) ?
O3 Mo1 O8 . . . 96.20(17) ?
O3 Mo1 O8 . . 2_565 81.20(15) ?
O4 Mo1 O6 . . . 114.73(18) ?
O4 Mo1 O8 . . . 100.34(17) ?
O4 Mo1 O8 . . 2_565 78.23(15) ?
O6 Mo1 O8 . . . 103.78(19) ?
O6 Mo1 O8 . . 2_565 80.43(16) ?
O8 Mo1 O8 . . 2_565 175.74(19) ?
Ce1 Mo2 Ce1 . . 2_555 132.162(15) ?
Ce1 Mo2 O1 . . . 46.86(13) ?
Ce1 Mo2 O2 . . 1_545 118.30(13) ?
Ce1 Mo2 O5 . . . 124.18(11) ?
Ce1 Mo2 O7 . . . 46.17(13) ?
Ce1 Mo2 O7 . . 2_555 126.55(11) ?
Ce1 Mo2 O1 2_555 . . 103.08(12) ?
Ce1 Mo2 O2 2_555 . 1_545 34.45(14) ?
Ce1 Mo2 O5 2_555 . . 102.46(11) ?
Ce1 Mo2 O7 2_555 . . 134.89(14) ?
Ce1 Mo2 O7 2_555 . 2_555 41.54(10) ?
O1 Mo2 O2 . . 1_545 118.41(17) ?
O1 Mo2 O5 . . . 119.69(17) ?
O1 Mo2 O7 . . . 93.03(19) ?
O1 Mo2 O7 . . 2_555 80.25(17) ?
O2 Mo2 O5 1_545 . . 113.43(17) ?
O2 Mo2 O7 1_545 . . 101.10(19) ?
O2 Mo2 O7 1_545 . 2_555 76.00(17) ?
O5 Mo2 O7 . . . 105.4(2) ?
O5 Mo2 O7 . . 2_555 84.46(17) ?
O7 Mo2 O7 . . 2_555 170.0(2) ?
Mo2 Ce1 Mo2 . . 2_554 67.100(10) ?
Mo2 Ce1 Ce1 . . 2_564 126.983(10) ?
Mo2 Ce1 Ce1 . . 2_565 67.386(8) ?
Mo2 Ce1 Cl1 . . 1_545 67.02(4) ?
Mo2 Ce1 Cl2 . . . 92.07(5) ?
Mo2 Ce1 Cl2 . . 2_564 136.75(6) ?
Mo2 Ce1 O1 . . . 31.30(8) ?
Mo2 Ce1 O1 . . 2_564 139.51(9) ?
Mo2 Ce1 O2 . . . 92.51(8) ?
Mo2 Ce1 O2 . . 2_564 91.80(8) ?
Mo2 Ce1 O6 . . . 69.78(10) ?
Mo2 Ce1 O7 . . . 30.24(7) ?
Mo2 Ce1 Ce1 2_554 . 2_564 60.079(8) ?
Mo2 Ce1 Ce1 2_554 . 2_565 134.311(10) ?
Mo2 Ce1 Cl1 2_554 . 1_545 69.14(4) ?
Mo2 Ce1 Cl2 2_554 . . 137.72(6) ?
Mo2 Ce1 Cl2 2_554 . 2_564 87.91(5) ?
Mo2 Ce1 O1 2_554 . . 98.40(8) ?
Mo2 Ce1 O1 2_554 . 2_564 87.28(8) ?
Mo2 Ce1 O2 2_554 . . 144.46(9) ?
Mo2 Ce1 O2 2_554 . 2_564 24.71(8) ?
Mo2 Ce1 O6 2_554 . . 73.53(9) ?
Mo2 Ce1 O7 2_554 . . 36.88(7) ?
Ce1 Ce1 Ce1 2_564 . 2_565 163.559(9) ?
Ce1 Ce1 Cl1 2_564 . 1_545 97.04(3) ?
Ce1 Ce1 Cl2 2_564 . . 130.48(3) ?
Ce1 Ce1 Cl2 2_564 . 2_564 47.77(3) ?
Ce1 Ce1 O1 2_564 . . 158.10(8) ?
Ce1 Ce1 O1 2_564 . 2_564 37.62(9) ?
Ce1 Ce1 O2 2_564 . . 128.74(9) ?
Ce1 Ce1 O2 2_564 . 2_564 35.60(8) ?
Ce1 Ce1 O6 2_564 . . 90.74(8) ?
Ce1 Ce1 O7 2_564 . . 96.77(7) ?
Ce1 Ce1 Cl1 2_565 . 1_545 96.49(3) ?
Ce1 Ce1 Cl2 2_565 . . 47.86(3) ?
Ce1 Ce1 Cl2 2_565 . 2_564 129.71(3) ?
Ce1 Ce1 O1 2_565 . . 36.25(8) ?
Ce1 Ce1 O1 2_565 . 2_564 126.90(9) ?
Ce1 Ce1 O2 2_565 . . 35.66(9) ?
Ce1 Ce1 O2 2_565 . 2_564 158.93(8) ?
Ce1 Ce1 O6 2_565 . . 87.42(8) ?
Ce1 Ce1 O7 2_565 . . 97.47(7) ?
Cl1 Ce1 Cl2 1_545 . . 68.87(7) ?
Cl1 Ce1 Cl2 1_545 . 2_564 71.31(7) ?
Cl1 Ce1 O1 1_545 . . 77.02(8) ?
Cl1 Ce1 O1 1_545 . 2_564 133.59(10) ?
Cl1 Ce1 O2 1_545 . . 130.98(10) ?
Cl1 Ce1 O2 1_545 . 2_564 77.26(9) ?
Cl1 Ce1 O6 1_545 . . 130.93(11) ?
Cl1 Ce1 O7 1_545 . . 64.37(12) ?
Cl2 Ce1 Cl2 . . 2_564 83.36(4) ?
Cl2 Ce1 O1 . . . 67.50(10) ?
Cl2 Ce1 O1 . . 2_564 126.38(11) ?
Cl2 Ce1 O2 . . . 67.94(11) ?
Cl2 Ce1 O2 . . 2_564 141.14(10) ?
Cl2 Ce1 O6 . . . 135.08(8) ?
Cl2 Ce1 O7 . . . 116.04(11) ?
Cl2 Ce1 O1 2_564 . . 143.00(10) ?
Cl2 Ce1 O1 2_564 . 2_564 68.33(11) ?
Cl2 Ce1 O2 2_564 . . 124.32(10) ?
Cl2 Ce1 O2 2_564 . 2_564 67.83(10) ?
Cl2 Ce1 O6 2_564 . . 137.86(9) ?
Cl2 Ce1 O7 2_564 . . 117.72(11) ?
O1 Ce1 O1 . . 2_564 147.90(13) ?
O1 Ce1 O2 . . . 65.90(11) ?
O1 Ce1 O2 . . 2_564 123.09(11) ?
O1 Ce1 O6 . . . 78.18(13) ?
O1 Ce1 O7 . . . 61.54(11) ?
O1 Ce1 O2 2_564 . . 91.31(12) ?
O1 Ce1 O2 2_564 . 2_564 67.07(11) ?
O1 Ce1 O6 2_564 . . 73.20(13) ?
O1 Ce1 O7 2_564 . . 117.37(12) ?
O2 Ce1 O2 . . 2_564 150.37(13) ?
O2 Ce1 O6 . . . 72.11(13) ?
O2 Ce1 O7 . . . 117.65(12) ?
O2 Ce1 O6 2_564 . . 81.99(13) ?
O2 Ce1 O7 2_564 . . 61.59(11) ?
O6 Ce1 O7 . . . 66.61(15) ?
Mo1 Ce2 Mo1 1_655 . 2_665 67.086(10) ?
Mo1 Ce2 Ce2 1_655 . 2_554 60.518(7) ?
Mo1 Ce2 Ce2 1_655 . 2_555 133.918(9) ?
Mo1 Ce2 Cl1 1_655 . 1_545 86.69(5) ?
Mo1 Ce2 Cl1 1_655 . 2_565 139.69(6) ?
Mo1 Ce2 Cl2 1_655 . . 68.76(4) ?
Mo1 Ce2 O3 1_655 . 1_645 87.93(8) ?
Mo1 Ce2 O3 1_655 . 2_665 97.77(7) ?
Mo1 Ce2 O4 1_655 . 1_655 24.10(7) ?
Mo1 Ce2 O4 1_655 . 2_655 142.38(8) ?
Mo1 Ce2 O5 1_655 . 1_655 75.33(8) ?
Mo1 Ce2 O8 1_655 . 2_665 36.62(6) ?
Mo1 Ce2 Ce2 2_665 . 2_554 127.373(10) ?
Mo1 Ce2 Ce2 2_665 . 2_555 66.982(8) ?
Mo1 Ce2 Cl1 2_665 . 1_545 135.09(7) ?
Mo1 Ce2 Cl1 2_665 . 2_565 93.27(5) ?
Mo1 Ce2 Cl2 2_665 . . 67.26(4) ?
Mo1 Ce2 O3 2_665 . 1_645 139.90(8) ?
Mo1 Ce2 O3 2_665 . 2_665 30.70(7) ?
Mo1 Ce2 O4 2_665 . 1_655 91.15(7) ?
Mo1 Ce2 O4 2_665 . 2_655 91.32(7) ?
Mo1 Ce2 O5 2_665 . 1_655 73.82(8) ?
Mo1 Ce2 O8 2_665 . 2_665 30.60(6) ?
Ce2 Ce2 Ce2 2_554 . 2_555 163.523(9) ?
Ce2 Ce2 Cl1 2_554 . 1_545 47.99(3) ?
Ce2 Ce2 Cl1 2_554 . 2_565 130.32(3) ?
Ce2 Ce2 Cl2 2_554 . . 97.01(2) ?
Ce2 Ce2 O3 2_554 . 1_645 37.59(8) ?
Ce2 Ce2 O3 2_554 . 2_665 157.97(8) ?
Ce2 Ce2 O4 2_554 . 1_655 36.45(7) ?
Ce2 Ce2 O4 2_554 . 2_655 128.14(8) ?
Ce2 Ce2 O5 2_554 . 1_655 88.36(8) ?
Ce2 Ce2 O8 2_554 . 2_665 96.77(6) ?
Ce2 Ce2 Cl1 2_555 . 1_545 130.28(3) ?
Ce2 Ce2 Cl1 2_555 . 2_565 47.18(3) ?
Ce2 Ce2 Cl2 2_555 . . 96.58(2) ?
Ce2 Ce2 O3 2_555 . 1_645 126.83(8) ?
Ce2 Ce2 O3 2_555 . 2_665 36.53(7) ?
Ce2 Ce2 O4 2_555 . 1_655 157.59(8) ?
Ce2 Ce2 O4 2_555 . 2_655 36.50(8) ?
Ce2 Ce2 O5 2_555 . 1_655 88.70(8) ?
Ce2 Ce2 O8 2_555 . 2_665 97.30(6) ?
Cl1 Ce2 Cl1 1_545 . 2_565 83.79(4) ?
Cl1 Ce2 Cl2 1_545 . . 69.47(7) ?
Cl1 Ce2 O3 1_545 . 1_645 69.49(10) ?
Cl1 Ce2 O3 1_545 . 2_665 141.42(9) ?
Cl1 Ce2 O4 1_545 . 1_655 68.71(9) ?
Cl1 Ce2 O4 1_545 . 2_655 127.60(10) ?
Cl1 Ce2 O5 1_545 . 1_655 135.62(9) ?
Cl1 Ce2 O8 1_545 . 2_665 116.74(10) ?
Cl1 Ce2 Cl2 2_565 . . 71.21(7) ?
Cl1 Ce2 O3 2_565 . 1_645 124.28(10) ?
Cl1 Ce2 O3 2_565 . 2_665 68.11(9) ?
Cl1 Ce2 O4 2_565 . 1_655 144.59(9) ?
Cl1 Ce2 O4 2_565 . 2_655 68.08(10) ?
Cl1 Ce2 O5 2_565 . 1_655 134.68(9) ?
Cl1 Ce2 O8 2_565 . 2_665 118.72(10) ?
Cl2 Ce2 O3 . . 1_645 133.46(9) ?
Cl2 Ce2 O3 . . 2_665 76.54(8) ?
Cl2 Ce2 O4 . . 1_655 78.29(8) ?
Cl2 Ce2 O4 . . 2_655 132.39(8) ?
Cl2 Ce2 O5 . . 1_655 134.62(9) ?
Cl2 Ce2 O8 . . 2_665 65.55(10) ?
O3 Ce2 O3 1_645 . 2_665 148.56(12) ?
O3 Ce2 O4 1_645 . 1_655 67.09(10) ?
O3 Ce2 O4 1_645 . 2_655 90.60(11) ?
O3 Ce2 O5 1_645 . 1_655 69.62(12) ?
O3 Ce2 O8 1_645 . 2_665 116.95(11) ?
O3 Ce2 O4 2_665 . 1_655 121.85(10) ?
O3 Ce2 O4 2_665 . 2_655 66.20(10) ?
O3 Ce2 O5 2_665 . 1_655 81.91(11) ?
O3 Ce2 O8 2_665 . 2_665 61.29(9) ?
O4 Ce2 O4 1_655 . 2_655 146.94(11) ?
O4 Ce2 O5 1_655 . 1_655 80.12(11) ?
O4 Ce2 O8 1_655 . 2_665 60.60(9) ?
O4 Ce2 O5 2_655 . 1_655 69.00(12) ?
O4 Ce2 O8 2_655 . 2_665 115.50(10) ?
O5 Ce2 O8 1_655 . 2_665 69.08(12) ?
Ce1 Cl1 Ce2 1_565 . 1_565 111.01(9) ?
Ce1 Cl1 Ce2 1_565 . 2_564 120.39(9) ?
Ce2 Cl1 Ce2 1_565 . 2_564 84.83(4) ?
Ce1 Cl2 Ce1 . . 2_565 84.37(5) ?
Ce1 Cl2 Ce2 . . . 110.65(8) ?
Ce1 Cl2 Ce2 2_565 . . 121.04(8) ?
Mo2 O1 Ce1 . . . 101.84(18) ?
Mo2 O1 Ce1 . . 2_565 151.0(2) ?
Ce1 O1 Ce1 . . 2_565 106.13(11) ?
Mo2 O2 Ce1 1_565 . . 129.6(2) ?
Mo2 O2 Ce1 1_565 . 2_565 120.8(2) ?
Ce1 O2 Ce1 . . 2_565 108.74(12) ?
Mo1 O3 Ce2 . . 1_465 150.0(2) ?
Mo1 O3 Ce2 . . 2_464 102.61(17) ?
Ce2 O3 Ce2 1_465 . 2_464 105.88(10) ?
Mo1 O4 Ce2 . . 1_455 121.30(18) ?
Mo1 O4 Ce2 . . 2_454 131.55(19) ?
Ce2 O4 Ce2 1_455 . 2_454 107.06(10) ?
Mo2 O5 Ce2 . . 1_455 161.97(19) ?
Mo1 O6 Ce1 . . . 166.08(19) ?
Mo2 O7 Mo2 . . 2_554 154.6(2) ?
Mo2 O7 Ce1 . . . 103.58(16) ?
Mo2 O7 Ce1 2_554 . . 101.57(13) ?
Mo1 O8 Mo1 . . 2_564 159.37(18) ?
Mo1 O8 Ce2 . . 2_464 99.86(14) ?
Mo1 O8 Ce2 2_564 . 2_464 99.59(11) ?

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
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2302883'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;Missouri State University
United States of America
;
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_publcif_datablock.id            {04290e51-0832-47af-9315-233201cef86d}

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Br1 Ce1 O4 W1'
_chemical_formula_weight         467.9
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_Int_Tables_number      7

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2

_cell_length_a                   9.87830(10)
_cell_length_b                   5.92230(10)
_cell_length_c                   7.93940(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.0083
_cell_angle_gamma                90
_cell_volume                     464.473(11)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.33(3) 1 0 0 0 1 0 0 0 1
2 0.139(15) 1 0 0 0 -1 0 0 0 -1
3 0.266(15) -1 0 0 0 -1 0 0 0 -1
4 0.262(15) -1 0 0 0 1 0 0 0 1

_cell_formula_units_Z            4

_cell_measurement_reflns_used    39363
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      38.4
_cell_measurement_temperature    296.4(4)
_cell_special_details            ?

_exptl_crystal_density_diffrn    6.6907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             796

_exptl_absorpt_coefficient_mu    42.913
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.022
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_T_max  0.458
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      296.4
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            44656
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         38.3
_diffrn_reflns_theta_full        38.08
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          x-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          ?

_reflns_number_total             4893
_reflns_number_gt                4823
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_gt          0.0255
_refine_ls_R_factor_all          0.0211
_refine_ls_wR_factor_ref         0.0256
_refine_ls_goodness_of_fit_ref   1.83
_refine_ls_goodness_of_fit_gt    1.84
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4893
_refine_ls_number_parameters     90
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0390
_refine_ls_shift/su_mean         0.0094
_refine_diff_density_max         6.51
_refine_diff_density_min         -2.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 
;  2397 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.266(15)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br -0.2901 2.4595 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ce -0.2486 2.6331 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
W -0.8490 6.8722 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.06693(5) 0.49777(5) 0.72856(6) Uani 0.00643(9) 2 1 d . . .
W2 W 0.34760(5) 0.00404(5) 0.47822(6) Uani 0.00602(9) 2 1 d . . .
Ce1 Ce 0.49162(10) 0.45288(12) 0.69896(4) Uani 0.00851(19) 2 1 d . . .
Ce2 Ce 0.92431(9) 0.95285(12) 0.44826(4) Uani 0.00792(19) 2 1 d . . .
Br1 Br 0.67902(17) 0.0016(3) 0.69697(11) Uani 0.0104(3) 2 1 d . . .
Br2 Br 0.73592(18) 0.4986(3) 0.94727(12) Uani 0.0126(3) 2 1 d . . .
O1 O 0.4375(7) 0.2668(8) 0.9696(9) Uiso 0.0087(12) 2 1 d . . .
O2 O 0.4401(7) 0.7376(9) 0.9200(9) Uiso 0.0097(12) 2 1 d . . .
O3 O 0.9860(8) 0.7693(8) 0.7219(9) Uiso 0.0075(11) 2 1 d . . .
O4 O 0.9871(8) 0.2357(8) 0.6669(8) Uiso 0.0075(11) 2 1 d . . .
O5 O 0.1734(8) 0.9996(14) 0.4351(8) Uiso 0.0065(11) 2 1 d . . .
O6 O 0.2442(8) 0.5159(16) 0.7042(9) Uiso 0.0120(15) 2 1 d . . .
O7 O 0.3609(11) 0.0532(13) 0.7011(6) Uiso 0.0093(18) 2 1 d . . .
O8 O 0.0557(12) 0.4339(12) 0.9515(7) Uiso 0.013(2) 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 Ce2 . 1_455 3.7683(8) ?
W1 Ce2 . 2_465 3.4857(8) ?
W1 O3 . 1_455 1.797(5) ?
W1 O4 . 1_455 1.808(5) ?
W1 O6 . . 1.765(8) ?
W1 O8 . . 1.814(5) ?
W1 O8 . 2_564 2.239(5) ?
W2 Ce1 . . 3.4872(8) ?
W2 Ce1 . 2_554 3.7767(8) ?
W2 O1 . 2_554 1.835(5) ?
W2 O2 . 2_564 1.842(6) ?
W2 O5 . 1_545 1.755(7) ?
W2 O7 . . 1.798(5) ?
W2 O7 . 2_554 2.230(5) ?
Ce1 Ce1 . 2_564 4.0087(5) ?
Ce1 Ce1 . 2_565 4.0087(5) ?
Ce1 Br1 . . 3.2514(18) ?
Ce1 Br2 . . 3.1277(17) ?
Ce1 Br2 . 2_564 3.1466(17) ?
Ce1 O1 . . 2.474(7) ?
Ce1 O1 . 2_564 2.521(6) ?
Ce1 O2 . . 2.486(6) ?
Ce1 O2 . 2_564 2.537(7) ?
Ce1 O6 . . 2.473(8) ?
Ce1 O7 . . 2.697(9) ?
Ce2 Ce2 . 2_574 4.0088(5) ?
Ce2 Ce2 . 2_575 4.0088(5) ?
Ce2 Br1 . 1_565 3.1393(16) ?
Ce2 Br1 . 2_564 3.1501(16) ?
Ce2 Br2 . 2_564 3.257(2) ?
Ce2 O3 . . 2.505(7) ?
Ce2 O3 . 2_574 2.511(6) ?
Ce2 O4 . 1_565 2.491(6) ?
Ce2 O4 . 2_564 2.573(6) ?
Ce2 O5 . 1_655 2.478(8) ?
Ce2 O8 . 2_664 2.633(9) ?

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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ce2 W1 Ce2 1_455 . 2_465 133.79(2) ?
Ce2 W1 O3 1_455 . 1_455 34.5(2) ?
Ce2 W1 O4 1_455 . 1_455 106.9(2) ?
Ce2 W1 O6 1_455 . . 105.2(3) ?
Ce2 W1 O8 1_455 . . 134.6(3) ?
Ce2 W1 O8 1_455 . 2_564 43.3(2) ?
Ce2 W1 O3 2_465 . 1_455 121.3(2) ?
Ce2 W1 O4 2_465 . 1_455 45.7(2) ?
Ce2 W1 O6 2_465 . . 120.2(3) ?
Ce2 W1 O8 2_465 . . 47.7(3) ?
Ce2 W1 O8 2_465 . 2_564 127.6(2) ?
O3 W1 O4 1_455 . 1_455 124.5(3) ?
O3 W1 O6 1_455 . . 112.6(4) ?
O3 W1 O8 1_455 . . 100.8(4) ?
O3 W1 O8 1_455 . 2_564 77.7(3) ?
O4 W1 O6 1_455 . . 117.1(4) ?
O4 W1 O8 1_455 . . 93.3(3) ?
O4 W1 O8 1_455 . 2_564 82.4(3) ?
O6 W1 O8 . . . 100.4(4) ?
O6 W1 O8 . . 2_564 86.0(4) ?
O8 W1 O8 . . 2_564 173.4(5) ?
Ce1 W2 Ce1 . . 2_554 133.43(3) ?
Ce1 W2 O1 . . 2_554 119.2(2) ?
Ce1 W2 O2 . . 2_564 44.8(2) ?
Ce1 W2 O5 . . 1_545 120.6(3) ?
Ce1 W2 O7 . . . 49.6(3) ?
Ce1 W2 O7 . . 2_554 126.0(2) ?
Ce1 W2 O1 2_554 . 2_554 33.8(2) ?
Ce1 W2 O2 2_554 . 2_564 105.1(2) ?
Ce1 W2 O5 2_554 . 1_545 104.1(2) ?
Ce1 W2 O7 2_554 . . 131.8(3) ?
Ce1 W2 O7 2_554 . 2_554 44.7(2) ?
O1 W2 O2 2_554 . 2_564 118.5(3) ?
O1 W2 O5 2_554 . 1_545 117.0(3) ?
O1 W2 O7 2_554 . . 98.2(4) ?
O1 W2 O7 2_554 . 2_554 78.6(3) ?
O2 W2 O5 2_564 . 1_545 116.8(3) ?
O2 W2 O7 2_564 . . 94.4(3) ?
O2 W2 O7 2_564 . 2_554 81.3(3) ?
O5 W2 O7 1_545 . . 105.4(4) ?
O5 W2 O7 1_545 . 2_554 82.1(4) ?
O7 W2 O7 . . 2_554 172.4(5) ?
W2 Ce1 W2 . . 2_555 66.120(17) ?
W2 Ce1 Ce1 . . 2_564 66.954(15) ?
W2 Ce1 Ce1 . . 2_565 127.14(2) ?
W2 Ce1 Br1 . . . 66.62(3) ?
W2 Ce1 Br2 . . . 134.22(4) ?
W2 Ce1 Br2 . . 2_564 93.63(3) ?
W2 Ce1 O1 . . . 90.51(14) ?
W2 Ce1 O1 . . 2_564 93.01(14) ?
W2 Ce1 O2 . . . 142.02(16) ?
W2 Ce1 O2 . . 2_564 30.75(14) ?
W2 Ce1 O6 . . . 73.8(2) ?
W2 Ce1 O7 . . . 30.54(10) ?
W2 Ce1 Ce1 2_555 . 2_564 132.93(2) ?
W2 Ce1 Ce1 2_555 . 2_565 61.206(14) ?
W2 Ce1 Br1 2_555 . . 68.18(3) ?
W2 Ce1 Br2 2_555 . . 89.00(3) ?
W2 Ce1 Br2 2_555 . 2_564 136.66(4) ?
W2 Ce1 O1 2_555 . . 24.40(14) ?
W2 Ce1 O1 2_555 . 2_564 144.68(15) ?
W2 Ce1 O2 2_555 . . 89.68(14) ?
W2 Ce1 O2 2_555 . 2_564 96.81(14) ?
W2 Ce1 O6 2_555 . . 74.1(2) ?
W2 Ce1 O7 2_555 . . 35.59(10) ?
Ce1 Ce1 Ce1 2_564 . 2_565 163.99(2) ?
Ce1 Ce1 Br1 2_564 . . 96.29(2) ?
Ce1 Ce1 Br2 2_564 . . 127.74(4) ?
Ce1 Ce1 Br2 2_564 . 2_564 50.08(3) ?
Ce1 Ce1 O1 2_564 . . 157.28(14) ?
Ce1 Ce1 O1 2_564 . 2_564 36.22(14) ?
Ce1 Ce1 O2 2_564 . . 127.20(14) ?
Ce1 Ce1 O2 2_564 . 2_564 36.62(13) ?
Ce1 Ce1 O6 2_564 . . 89.75(17) ?
Ce1 Ce1 O7 2_564 . . 97.39(11) ?
Ce1 Ce1 Br1 2_565 . . 96.85(2) ?
Ce1 Ce1 Br2 2_565 . . 50.50(3) ?
Ce1 Ce1 Br2 2_565 . 2_564 128.04(4) ?
Ce1 Ce1 O1 2_565 . . 37.03(13) ?
Ce1 Ce1 O1 2_565 . 2_564 128.57(14) ?
Ce1 Ce1 O2 2_565 . . 37.49(14) ?
Ce1 Ce1 O2 2_565 . 2_564 157.88(14) ?
Ce1 Ce1 O6 2_565 . . 87.84(17) ?
Ce1 Ce1 O7 2_565 . . 96.65(11) ?
Br1 Ce1 Br2 . . . 68.59(4) ?
Br1 Ce1 Br2 . . 2_564 68.61(4) ?
Br1 Ce1 O1 . . . 76.18(13) ?
Br1 Ce1 O1 . . 2_564 131.18(15) ?
Br1 Ce1 O2 . . . 132.64(15) ?
Br1 Ce1 O2 . . 2_564 75.19(14) ?
Br1 Ce1 O6 . . . 133.4(2) ?
Br1 Ce1 O7 . . . 63.3(2) ?
Br2 Ce1 Br2 . . 2_564 78.50(4) ?
Br2 Ce1 O1 . . . 69.98(16) ?
Br2 Ce1 O1 . . 2_564 124.17(15) ?
Br2 Ce1 O2 . . . 69.78(16) ?
Br2 Ce1 O2 . . 2_564 138.01(16) ?
Br2 Ce1 O6 . . . 137.64(17) ?
Br2 Ce1 O7 . . . 116.19(18) ?
Br2 Ce1 O1 2_564 . . 139.31(15) ?
Br2 Ce1 O1 2_564 . 2_564 69.13(16) ?
Br2 Ce1 O2 2_564 . . 122.90(16) ?
Br2 Ce1 O2 2_564 . 2_564 68.89(16) ?
Br2 Ce1 O6 2_564 . . 139.02(17) ?
Br2 Ce1 O7 2_564 . . 116.85(18) ?
O1 Ce1 O1 . . 2_564 151.0(2) ?
O1 Ce1 O2 . . . 69.18(19) ?
O1 Ce1 O2 . . 2_564 121.14(19) ?
O1 Ce1 O6 . . . 80.7(2) ?
O1 Ce1 O7 . . . 59.99(17) ?
O1 Ce1 O2 2_564 . . 91.1(2) ?
O1 Ce1 O2 2_564 . 2_564 67.66(18) ?
O1 Ce1 O6 2_564 . . 72.7(2) ?
O1 Ce1 O7 2_564 . . 118.8(2) ?
O2 Ce1 O2 . . 2_564 151.3(2) ?
O2 Ce1 O6 . . . 71.6(2) ?
O2 Ce1 O7 . . . 119.5(2) ?
O2 Ce1 O6 2_564 . . 83.3(2) ?
O2 Ce1 O7 2_564 . . 61.27(17) ?
O6 Ce1 O7 . . . 70.1(3) ?
W1 Ce2 W1 1_655 . 2_664 66.225(16) ?
W1 Ce2 Ce2 1_655 . 2_574 133.19(2) ?
W1 Ce2 Ce2 1_655 . 2_575 60.980(14) ?
W1 Ce2 Br1 1_655 . 1_565 89.01(3) ?
W1 Ce2 Br1 1_655 . 2_564 136.29(4) ?
W1 Ce2 Br2 1_655 . 2_564 68.16(3) ?
W1 Ce2 O3 1_655 . . 24.00(13) ?
W1 Ce2 O3 1_655 . 2_574 143.17(17) ?
W1 Ce2 O4 1_655 . 1_565 88.64(13) ?
W1 Ce2 O4 1_655 . 2_564 96.44(13) ?
W1 Ce2 O5 1_655 . 1_655 74.56(18) ?
W1 Ce2 O8 1_655 . 2_664 35.68(12) ?
W1 Ce2 Ce2 2_664 . 2_574 67.112(15) ?
W1 Ce2 Ce2 2_664 . 2_575 127.03(2) ?
W1 Ce2 Br1 2_664 . 1_565 134.20(4) ?
W1 Ce2 Br1 2_664 . 2_564 93.42(3) ?
W1 Ce2 Br2 2_664 . 2_564 66.51(3) ?
W1 Ce2 O3 2_664 . . 90.21(14) ?
W1 Ce2 O3 2_664 . 2_574 92.61(14) ?
W1 Ce2 O4 2_664 . 1_565 139.73(17) ?
W1 Ce2 O4 2_664 . 2_564 30.22(12) ?
W1 Ce2 O5 2_664 . 1_655 70.31(18) ?
W1 Ce2 O8 2_664 . 2_664 30.63(12) ?
Ce2 Ce2 Ce2 2_574 . 2_575 163.98(2) ?
Ce2 Ce2 Br1 2_574 . 1_565 127.60(4) ?
Ce2 Ce2 Br1 2_574 . 2_564 50.28(3) ?
Ce2 Ce2 Br2 2_574 . 2_564 96.43(2) ?
Ce2 Ce2 O3 2_574 . . 156.85(15) ?
Ce2 Ce2 O3 2_574 . 2_574 36.89(15) ?
Ce2 Ce2 O4 2_574 . 1_565 126.62(13) ?
Ce2 Ce2 O4 2_574 . 2_564 36.95(12) ?
Ce2 Ce2 O5 2_574 . 1_655 86.71(15) ?
Ce2 Ce2 O8 2_574 . 2_664 97.52(12) ?
Ce2 Ce2 Br1 2_575 . 1_565 50.52(3) ?
Ce2 Ce2 Br1 2_575 . 2_564 127.96(4) ?
Ce2 Ce2 Br2 2_575 . 2_564 96.70(2) ?
Ce2 Ce2 O3 2_575 . . 37.00(13) ?
Ce2 Ce2 O3 2_575 . 2_574 128.11(14) ?
Ce2 Ce2 O4 2_575 . 1_565 38.39(13) ?
Ce2 Ce2 O4 2_575 . 2_564 156.94(14) ?
Ce2 Ce2 O5 2_575 . 1_655 91.51(15) ?
Ce2 Ce2 O8 2_575 . 2_664 96.40(12) ?
Br1 Ce2 Br1 1_565 . 2_564 78.28(4) ?
Br1 Ce2 Br2 1_565 . 2_564 68.65(4) ?
Br1 Ce2 O3 1_565 . . 71.45(17) ?
Br1 Ce2 O3 1_565 . 2_574 125.25(16) ?
Br1 Ce2 O4 1_565 . 1_565 72.06(17) ?
Br1 Ce2 O4 1_565 . 2_564 140.55(16) ?
Br1 Ce2 O5 1_565 . 1_655 141.51(15) ?
Br1 Ce2 O8 1_565 . 2_664 117.01(19) ?
Br1 Ce2 Br2 2_564 . 2_564 68.25(4) ?
Br1 Ce2 O3 2_564 . . 140.68(17) ?
Br1 Ce2 O3 2_564 . 2_574 71.18(18) ?
Br1 Ce2 O4 2_564 . 1_565 125.12(16) ?
Br1 Ce2 O4 2_564 . 2_564 70.91(16) ?
Br1 Ce2 O5 2_564 . 1_655 136.66(15) ?
Br1 Ce2 O8 2_564 . 2_664 117.38(19) ?
Br2 Ce2 O3 2_564 . . 77.57(14) ?
Br2 Ce2 O3 2_564 . 2_574 132.42(16) ?
Br2 Ce2 O4 2_564 . 1_565 134.09(15) ?
Br2 Ce2 O4 2_564 . 2_564 77.27(14) ?
Br2 Ce2 O5 2_564 . 1_655 131.21(19) ?
Br2 Ce2 O8 2_564 . 2_664 64.4(2) ?
O3 Ce2 O3 . . 2_574 147.8(2) ?
O3 Ce2 O4 . . 1_565 68.07(17) ?
O3 Ce2 O4 . . 2_564 120.41(19) ?
O3 Ce2 O5 . . 1_655 81.0(2) ?
O3 Ce2 O8 . . 2_664 59.61(18) ?
O3 Ce2 O4 2_574 . 1_565 89.9(2) ?
O3 Ce2 O4 2_574 . 2_564 66.72(18) ?
O3 Ce2 O5 2_574 . 1_655 69.9(2) ?
O3 Ce2 O8 2_574 . 2_664 117.2(2) ?
O4 Ce2 O4 1_565 . 2_564 146.8(2) ?
O4 Ce2 O5 1_565 . 1_655 73.0(2) ?
O4 Ce2 O8 1_565 . 2_664 117.1(2) ?
O4 Ce2 O5 2_564 . 1_655 76.8(2) ?
O4 Ce2 O8 2_564 . 2_664 60.80(17) ?
O5 Ce2 O8 1_655 . 2_664 66.9(3) ?
Ce1 Br1 Ce2 . . 1_545 121.21(5) ?
Ce1 Br1 Ce2 . . 2_565 111.37(5) ?
Ce2 Br1 Ce2 1_545 . 2_565 79.20(4) ?
Ce1 Br2 Ce1 . . 2_565 79.42(4) ?
Ce1 Br2 Ce2 . . 2_565 111.80(5) ?
Ce1 Br2 Ce2 2_565 . 2_565 120.78(5) ?
W2 O1 Ce1 2_555 . . 121.8(3) ?
W2 O1 Ce1 2_555 . 2_565 130.6(4) ?
Ce1 O1 Ce1 . . 2_565 106.76(18) ?
W2 O2 Ce1 2_565 . . 147.4(4) ?
W2 O2 Ce1 2_565 . 2_565 104.5(3) ?
Ce1 O2 Ce1 . . 2_565 105.9(2) ?
W1 O3 Ce2 1_655 . . 121.5(3) ?
W1 O3 Ce2 1_655 . 2_575 132.3(4) ?
Ce2 O3 Ce2 . . 2_575 106.10(19) ?
W1 O4 Ce2 1_655 . 1_545 151.0(3) ?
W1 O4 Ce2 1_655 . 2_565 104.1(3) ?
Ce2 O4 Ce2 1_545 . 2_565 104.66(19) ?
W2 O5 Ce2 1_565 . 1_455 165.3(4) ?
W1 O6 Ce1 . . . 166.7(5) ?
W2 O7 W2 . . 2_555 160.4(5) ?
W2 O7 Ce1 . . . 99.8(3) ?
W2 O7 Ce1 2_555 . . 99.7(3) ?
W1 O8 W1 . . 2_565 156.7(4) ?
W1 O8 Ce2 . . 2_465 101.7(3) ?
W1 O8 Ce2 2_565 . 2_465 101.0(3) ?

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
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST




loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC3
_audit_block_doi                 10.25505/fiz.icsd.cc2h9blr
_database_code_depnum_ccdc_archive 'CCDC 2302884'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;Missouri State University
United States of America
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ce1 Cl1 O4 W1'
_chemical_formula_weight         423.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_Int_Tables_number      7

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2

_cell_length_a                   19.6059(2)
_cell_length_b                   5.89450(10)
_cell_length_c                   7.80090(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.4746(8)
_cell_angle_gamma                90
_cell_volume                     883.51(2)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.29(2) 1 0 0 0 1 0 0 0 1
2 0.208(11) 1 0 0 0 -1 0 1 0 -1
3 0.269(12) -1 0 0 0 -1 0 0 0 -1
4 0.234(11) -1 0 0 0 1 0 -1 0 1

_cell_formula_units_Z            8

_cell_measurement_reflns_used    30984
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      38.33
_cell_measurement_temperature    297.6(7)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    6.3665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1448

_exptl_absorpt_coefficient_mu    36.679
_exptl_crystal_description       block
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.032
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            translucentlightyellow
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_T_max  0.434
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      297.6
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            41830
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         38.14
_diffrn_reflns_theta_full        37.62
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          Twin

_reflns_number_total             9081
_reflns_number_gt                8341
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_gt          0.0294
_refine_ls_R_factor_all          0.0257
_refine_ls_wR_factor_ref         0.0298
_refine_ls_goodness_of_fit_ref   1.49
_refine_ls_goodness_of_fit_gt    1.53
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         9081
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_number_constraints    2
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0471
_refine_ls_shift/su_mean         0.0106
_refine_diff_density_max         2.28
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       186(8)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 
;  4442 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.269(12)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce -0.2486 2.6331 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
W -0.8490 6.8722 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.82105(4) 0.5030(3) 0.42716(10) Uani 0.00498(19) 2 1 d . . .
W2 W 0.32184(3) 0.5016(2) 0.23665(10) Uani 0.00578(18) 2 1 d . . .
W3 W 0.96537(3) 0.9986(2) 0.25194(9) Uani 0.00419(16) 2 1 d . . .
Ce1 Ce 0.74728(5) 0.94769(18) 0.16606(15) Uani 0.0073(3) 2 1 d . . .
Ce2 Ce 0.24731(5) 0.94579(18) 0.42028(16) Uani 0.0073(3) 2 1 d . . .
W4 W 0.46558(3) 1.0029(3) 0.55740(10) Uani 0.00432(15) 2 1 d . . .
Ce3 Ce 1.03960(5) 0.44747(17) 0.56322(16) Uani 0.0056(3) 2 1 d . . .
Ce4 Ce 0.53963(5) 0.55298(18) 0.31618(16) Uani 0.0068(3) 2 1 d . . .
Cl1 Cl 0.6328(2) 0.9892(14) 0.3584(8) Uiso 0.0095(8) 2 1 d . . .
Cl2 Cl 0.1323(3) 0.9847(17) 0.1082(8) Uani 0.0157(13) 2 1 d . . .
Cl3 Cl 1.1554(2) 0.5118(16) 0.3704(7) Uani 0.0116(11) 2 1 d . . .
Cl4 Cl 0.6556(2) 0.4903(16) 0.6216(8) Uani 0.0142(11) 2 1 d . . .
O1 O 0.0070(6) 0.7289(16) 0.3237(16) Uiso 0.006(2) 2 1 d . . .
O2 O 0.5075(5) 0.2760(18) 0.0801(18) Uiso 0.0049(18) 2 1 d . . .
O3 O 0.0060(6) 0.2776(15) 0.2709(15) Uiso 0.009(2) 2 1 d . . .
O4 O 0.7732(5) 0.7537(17) 0.4605(15) Uiso 0.009(2) 2 1 d . . .
O5 O 0.5065(4) 0.7298(17) 0.0163(15) Uiso 0.0037(16) 2 1 d . . .
O6 O 0.7742(6) 0.239(2) 0.4038(19) Uiso 0.013(3) 2 1 d . . .
O7 O 0.2773(5) 0.7570(18) 0.1468(15) Uiso 0.008(2) 2 1 d . . .
O8 O 0.4727(4) 0.9236(13) 0.2873(11) Uiso 0.0052(16) 2 1 d . . .
O9 O 0.9768(4) 0.9351(14) 0.0282(10) Uiso 0.0048(15) 2 1 d . . .
O10 O 0.2732(4) 0.2338(15) 0.2119(14) Uiso 0.0039(15) 2 1 d . . .
O11 O 0.8130(5) 0.5435(18) 0.1982(13) Uiso 0.010(2) 2 1 d . . .
O12 O 0.3204(5) 0.5639(14) 0.4611(10) Uiso 0.0040(16) 2 1 d . . .
O13 O 0.4123(4) 0.506(2) 0.2379(14) Uiso 0.0078(18) 2 1 d . . .
O14 O 0.9133(5) 0.487(3) -0.0029(19) Uiso 0.011(2) 2 1 d . . .
O15 O 0.3759(5) -0.008(3) 0.4931(15) Uiso 0.0036(17) 2 1 d . . .
O16 O 0.8758(4) 0.028(2) 0.2370(14) Uiso 0.010(2) 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 Ce1 . . 3.4551(16) ?
W1 Ce1 . 2_565 3.7008(17) ?
W1 O4 . . 1.797(10) ?
W1 O6 . . 1.798(12) ?
W1 O11 . . 1.778(11) ?
W1 O11 . 2_565 2.169(11) ?
W1 O14 . 2_565 1.784(10) ?
W2 Ce2 . . 3.4463(17) ?
W2 Ce2 . 2_564 3.7074(16) ?
W2 O7 . . 1.810(10) ?
W2 O10 . . 1.834(9) ?
W2 O12 . . 1.794(8) ?
W2 O12 . 2_564 2.179(8) ?
W2 O13 . . 1.773(9) ?
W3 Ce3 . 1_565 3.6891(15) ?
W3 Ce3 . 2_564 3.4714(16) ?
W3 O1 . 1_655 1.823(10) ?
W3 O3 . 1_665 1.820(9) ?
W3 O9 . . 1.842(8) ?
W3 O9 . 2_575 2.158(8) ?
W3 O16 . 1_565 1.746(9) ?
Ce1 Ce1 . 2_574 3.9489(16) ?
Ce1 Ce1 . 2_575 3.9489(16) ?
Ce1 Cl1 . . 2.948(6) ?
Ce1 Cl1 . 2_574 2.965(5) ?
Ce1 Cl4 . 2_564 3.126(8) ?
Ce1 O4 . . 2.525(11) ?
Ce1 O4 . 2_574 2.500(11) ?
Ce1 O6 . 1_565 2.505(13) ?
Ce1 O6 . 2_564 2.471(15) ?
Ce1 O11 . . 2.696(10) ?
Ce1 O16 . 1_565 2.514(9) ?
Ce2 Ce2 . 2_574 3.9525(18) ?
Ce2 Ce2 . 2_575 3.9525(18) ?
Ce2 Cl2 . . 2.980(5) ?
Ce2 Cl2 . 2_575 2.952(6) ?
Ce2 Cl3 . 1_455 3.109(8) ?
Ce2 O7 . . 2.576(12) ?
Ce2 O7 . 2_575 2.475(11) ?
Ce2 O10 . 1_565 2.472(10) ?
Ce2 O10 . 2_565 2.469(10) ?
Ce2 O12 . . 2.654(8) ?
Ce2 O15 . 1_565 2.488(9) ?
W4 Ce4 . . 3.7105(17) ?
W4 Ce4 . 2_575 3.4455(16) ?
W4 O2 . 2_565 1.831(10) ?
W4 O5 . 2_575 1.826(10) ?
W4 O8 . . 2.190(9) ?
W4 O8 . 2_575 1.823(9) ?
W4 O15 . 1_565 1.730(9) ?
Ce3 Ce3 . 2_564 3.9493(18) ?
Ce3 Ce3 . 2_565 3.9493(18) ?
Ce3 Cl2 . 2_665 3.109(9) ?
Ce3 Cl3 . . 2.987(5) ?
Ce3 Cl3 . 2_565 2.964(5) ?
Ce3 O1 . 1_655 2.485(11) ?
Ce3 O1 . 2_665 2.477(12) ?
Ce3 O3 . 1_655 2.457(11) ?
Ce3 O3 . 2_665 2.472(11) ?
Ce3 O9 . 2_565 2.557(8) ?
Ce3 O14 . 2_565 2.457(10) ?
Ce4 Ce4 . 2_564 3.9501(17) ?
Ce4 Ce4 . 2_565 3.9501(17) ?
Ce4 Cl1 . . 3.133(7) ?
Ce4 Cl4 . . 2.971(5) ?
Ce4 Cl4 . 2_564 2.985(6) ?
Ce4 O2 . . 2.448(12) ?
Ce4 O2 . 2_565 2.483(14) ?
Ce4 O5 . . 2.525(11) ?
Ce4 O5 . 2_565 2.458(11) ?
Ce4 O8 . . 2.536(8) ?
Ce4 O13 . . 2.464(8) ?

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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ce1 W1 Ce1 . . 2_565 132.98(3) ?
Ce1 W1 O4 . . . 44.9(4) ?
Ce1 W1 O6 . . . 116.8(4) ?
Ce1 W1 O11 . . . 50.4(3) ?
Ce1 W1 O11 . . 2_565 124.6(3) ?
Ce1 W1 O14 . . 2_565 115.8(5) ?
Ce1 W1 O4 2_565 . . 104.5(4) ?
Ce1 W1 O6 2_565 . . 35.6(5) ?
Ce1 W1 O11 2_565 . . 129.6(3) ?
Ce1 W1 O11 2_565 . 2_565 46.1(3) ?
Ce1 W1 O14 2_565 . 2_565 110.1(5) ?
O4 W1 O6 . . . 117.1(5) ?
O4 W1 O11 . . . 95.2(5) ?
O4 W1 O11 . . 2_565 79.7(5) ?
O4 W1 O14 . . 2_565 117.1(6) ?
O6 W1 O11 . . . 94.2(6) ?
O6 W1 O11 . . 2_565 81.6(6) ?
O6 W1 O14 . . 2_565 121.7(7) ?
O11 W1 O11 . . 2_565 170.9(4) ?
O11 W1 O14 . . 2_565 100.6(6) ?
O11 W1 O14 2_565 . 2_565 88.4(5) ?
Ce2 W2 Ce2 . . 2_564 132.34(3) ?
Ce2 W2 O7 . . . 46.9(4) ?
Ce2 W2 O10 . . . 116.3(3) ?
Ce2 W2 O12 . . . 49.4(3) ?
Ce2 W2 O12 . . 2_564 128.4(2) ?
Ce2 W2 O13 . . . 119.5(4) ?
Ce2 W2 O7 2_564 . . 103.8(3) ?
Ce2 W2 O10 2_564 . . 35.9(3) ?
Ce2 W2 O12 2_564 . . 135.6(3) ?
Ce2 W2 O12 2_564 . 2_564 44.9(2) ?
Ce2 W2 O13 2_564 . . 106.0(4) ?
O7 W2 O10 . . . 118.3(4) ?
O7 W2 O12 . . . 96.2(5) ?
O7 W2 O12 . . 2_564 81.7(4) ?
O7 W2 O13 . . . 113.2(5) ?
O10 W2 O12 . . . 99.8(4) ?
O10 W2 O12 . . 2_564 80.8(4) ?
O10 W2 O13 . . . 120.8(5) ?
O12 W2 O12 . . 2_564 177.7(3) ?
O12 W2 O13 . . . 101.6(4) ?
O12 W2 O13 2_564 . . 79.9(4) ?
Ce3 W3 Ce3 1_565 . 2_564 132.73(3) ?
Ce3 W3 O1 1_565 . 1_655 109.2(3) ?
Ce3 W3 O3 1_565 . 1_665 35.9(4) ?
Ce3 W3 O9 1_565 . . 131.5(3) ?
Ce3 W3 O9 1_565 . 2_575 42.6(2) ?
Ce3 W3 O16 1_565 . 1_565 103.4(4) ?
Ce3 W3 O1 2_564 . 1_655 43.1(4) ?
Ce3 W3 O3 2_564 . 1_665 120.3(4) ?
Ce3 W3 O9 2_564 . . 45.9(2) ?
Ce3 W3 O9 2_564 . 2_575 126.3(2) ?
Ce3 W3 O16 2_564 . 1_565 123.3(4) ?
O1 W3 O3 1_655 . 1_665 126.9(4) ?
O1 W3 O9 1_655 . . 89.0(5) ?
O1 W3 O9 1_655 . 2_575 84.3(4) ?
O1 W3 O16 1_655 . 1_565 119.4(5) ?
O3 W3 O9 1_665 . . 97.3(5) ?
O3 W3 O9 1_665 . 2_575 78.4(4) ?
O3 W3 O16 1_665 . 1_565 109.5(5) ?
O9 W3 O9 . . 2_575 167.2(3) ?
O9 W3 O16 . . 1_565 105.5(4) ?
O9 W3 O16 2_575 . 1_565 87.3(4) ?
W1 Ce1 W1 . . 2_564 65.96(3) ?
W1 Ce1 Ce1 . . 2_574 128.20(4) ?
W1 Ce1 Ce1 . . 2_575 67.57(3) ?
W1 Ce1 Cl1 . . . 91.99(14) ?
W1 Ce1 Cl1 . . 2_574 137.13(16) ?
W1 Ce1 Cl4 . . 2_564 66.60(12) ?
W1 Ce1 O4 . . . 30.2(2) ?
W1 Ce1 O4 . . 2_574 142.9(2) ?
W1 Ce1 O6 . . 1_565 94.7(3) ?
W1 Ce1 O6 . . 2_564 91.0(3) ?
W1 Ce1 O11 . . . 30.5(2) ?
W1 Ce1 O16 . . 1_565 74.3(3) ?
W1 Ce1 Ce1 2_564 . 2_574 62.48(3) ?
W1 Ce1 Ce1 2_564 . 2_575 133.34(4) ?
W1 Ce1 Cl1 2_564 . . 136.83(16) ?
W1 Ce1 Cl1 2_564 . 2_574 89.49(14) ?
W1 Ce1 Cl4 2_564 . 2_564 67.96(12) ?
W1 Ce1 O4 2_564 . . 96.0(2) ?
W1 Ce1 O4 2_564 . 2_574 91.9(3) ?
W1 Ce1 O6 2_564 . 1_565 145.0(3) ?
W1 Ce1 O6 2_564 . 2_564 25.0(3) ?
W1 Ce1 O11 2_564 . . 35.4(2) ?
W1 Ce1 O16 2_564 . 1_565 76.8(3) ?
Ce1 Ce1 Ce1 2_574 . 2_575 162.03(4) ?
Ce1 Ce1 Cl1 2_574 . . 129.75(11) ?
Ce1 Ce1 Cl1 2_574 . 2_574 47.91(12) ?
Ce1 Ce1 Cl4 2_574 . 2_564 97.60(12) ?
Ce1 Ce1 O4 2_574 . . 158.4(2) ?
Ce1 Ce1 O4 2_574 . 2_574 38.4(2) ?
Ce1 Ce1 O6 2_574 . 1_565 125.6(3) ?
Ce1 Ce1 O6 2_574 . 2_564 37.8(3) ?
Ce1 Ce1 O11 2_574 . . 97.8(2) ?
Ce1 Ce1 O16 2_574 . 1_565 89.5(3) ?
Ce1 Ce1 Cl1 2_575 . . 48.29(10) ?
Ce1 Ce1 Cl1 2_575 . 2_574 129.13(12) ?
Ce1 Ce1 Cl4 2_575 . 2_564 97.22(12) ?
Ce1 Ce1 O4 2_575 . . 38.0(2) ?
Ce1 Ce1 O4 2_575 . 2_574 124.3(3) ?
Ce1 Ce1 O6 2_575 . 1_565 37.2(3) ?
Ce1 Ce1 O6 2_575 . 2_564 158.3(3) ?
Ce1 Ce1 O11 2_575 . . 98.1(2) ?
Ce1 Ce1 O16 2_575 . 1_565 87.1(3) ?
Cl1 Ce1 Cl1 . . 2_574 82.60(16) ?
Cl1 Ce1 Cl4 . . 2_564 69.25(19) ?
Cl1 Ce1 O4 . . . 67.1(3) ?
Cl1 Ce1 O4 . . 2_574 122.7(3) ?
Cl1 Ce1 O6 . . 1_565 68.7(3) ?
Cl1 Ce1 O6 . . 2_564 140.2(3) ?
Cl1 Ce1 O11 . . . 115.1(3) ?
Cl1 Ce1 O16 . . 1_565 134.7(3) ?
Cl1 Ce1 Cl4 2_574 . 2_564 71.80(19) ?
Cl1 Ce1 O4 2_574 . . 140.9(2) ?
Cl1 Ce1 O4 2_574 . 2_574 67.1(2) ?
Cl1 Ce1 O6 2_574 . 1_565 121.8(3) ?
Cl1 Ce1 O6 2_574 . 2_564 68.8(3) ?
Cl1 Ce1 O11 2_574 . . 117.2(3) ?
Cl1 Ce1 O16 2_574 . 1_565 135.9(3) ?
Cl4 Ce1 O4 2_564 . . 74.6(2) ?
Cl4 Ce1 O4 2_564 . 2_574 134.1(3) ?
Cl4 Ce1 O6 2_564 . 1_565 132.9(3) ?
Cl4 Ce1 O6 2_564 . 2_564 75.7(3) ?
Cl4 Ce1 O11 2_564 . . 62.2(3) ?
Cl4 Ce1 O16 2_564 . 1_565 135.2(3) ?
O4 Ce1 O4 . . 2_574 150.7(3) ?
O4 Ce1 O6 . . 1_565 70.3(4) ?
O4 Ce1 O6 . . 2_564 120.9(4) ?
O4 Ce1 O11 . . . 60.6(3) ?
O4 Ce1 O16 . . 1_565 82.8(3) ?
O4 Ce1 O6 2_574 . 1_565 87.3(4) ?
O4 Ce1 O6 2_574 . 2_564 71.2(4) ?
O4 Ce1 O11 2_574 . . 121.8(3) ?
O4 Ce1 O16 2_574 . 1_565 71.7(3) ?
O6 Ce1 O6 1_565 . 2_564 150.4(4) ?
O6 Ce1 O11 1_565 . . 120.7(3) ?
O6 Ce1 O16 1_565 . 1_565 69.7(4) ?
O6 Ce1 O11 2_564 . . 60.4(4) ?
O6 Ce1 O16 2_564 . 1_565 84.0(4) ?
O11 Ce1 O16 . . 1_565 73.0(3) ?
W2 Ce2 W2 . . 2_565 65.97(3) ?
W2 Ce2 Ce2 . . 2_574 68.25(3) ?
W2 Ce2 Ce2 . . 2_575 128.05(4) ?
W2 Ce2 Cl2 . . . 91.91(17) ?
W2 Ce2 Cl2 . . 2_575 137.8(2) ?
W2 Ce2 Cl3 . . 1_455 66.79(12) ?
W2 Ce2 O7 . . . 30.9(2) ?
W2 Ce2 O7 . . 2_575 140.8(2) ?
W2 Ce2 O10 . . 1_565 95.1(2) ?
W2 Ce2 O10 . . 2_565 91.8(2) ?
W2 Ce2 O12 . . . 30.87(17) ?
W2 Ce2 O15 . . 1_565 71.6(3) ?
W2 Ce2 Ce2 2_565 . 2_574 133.99(4) ?
W2 Ce2 Ce2 2_565 . 2_575 62.32(3) ?
W2 Ce2 Cl2 2_565 . . 137.1(2) ?
W2 Ce2 Cl2 2_565 . 2_575 90.40(17) ?
W2 Ce2 Cl3 2_565 . 1_455 68.90(11) ?
W2 Ce2 O7 2_565 . . 96.9(2) ?
W2 Ce2 O7 2_565 . 2_575 91.3(2) ?
W2 Ce2 O10 2_565 . 1_565 145.2(2) ?
W2 Ce2 O10 2_565 . 2_565 25.8(2) ?
W2 Ce2 O12 2_565 . . 35.40(18) ?
W2 Ce2 O15 2_565 . 1_565 71.3(3) ?
Ce2 Ce2 Ce2 2_574 . 2_575 161.39(4) ?
Ce2 Ce2 Cl2 2_574 . . 47.91(12) ?
Ce2 Ce2 Cl2 2_574 . 2_575 128.14(13) ?
Ce2 Ce2 Cl3 2_574 . 1_455 97.08(11) ?
Ce2 Ce2 O7 2_574 . . 37.6(2) ?
Ce2 Ce2 O7 2_574 . 2_575 122.9(3) ?
Ce2 Ce2 O10 2_574 . 1_565 36.8(2) ?
Ce2 Ce2 O10 2_574 . 2_565 159.8(2) ?
Ce2 Ce2 O12 2_574 . . 98.59(18) ?
Ce2 Ce2 O15 2_574 . 1_565 90.5(3) ?
Ce2 Ce2 Cl2 2_575 . . 130.19(13) ?
Ce2 Ce2 Cl2 2_575 . 2_575 48.52(11) ?
Ce2 Ce2 Cl3 2_575 . 1_455 98.21(11) ?
Ce2 Ce2 O7 2_575 . . 158.8(2) ?
Ce2 Ce2 O7 2_575 . 2_575 39.4(3) ?
Ce2 Ce2 O10 2_575 . 1_565 125.3(2) ?
Ce2 Ce2 O10 2_575 . 2_565 36.9(2) ?
Ce2 Ce2 O12 2_575 . . 97.17(18) ?
Ce2 Ce2 O15 2_575 . 1_565 87.5(3) ?
Cl2 Ce2 Cl2 . . 2_575 82.34(16) ?
Cl2 Ce2 Cl3 . . 1_455 68.6(2) ?
Cl2 Ce2 O7 . . . 67.5(3) ?
Cl2 Ce2 O7 . . 2_575 124.2(3) ?
Cl2 Ce2 O10 . . 1_565 68.3(3) ?
Cl2 Ce2 O10 . . 2_565 140.3(3) ?
Cl2 Ce2 O12 . . . 117.8(3) ?
Cl2 Ce2 O15 . . 1_565 138.2(3) ?
Cl2 Ce2 Cl3 2_575 . 1_455 72.3(2) ?
Cl2 Ce2 O7 2_575 . . 142.6(3) ?
Cl2 Ce2 O7 2_575 . 2_575 69.1(3) ?
Cl2 Ce2 O10 2_575 . 1_565 120.6(3) ?
Cl2 Ce2 O10 2_575 . 2_565 68.9(3) ?
Cl2 Ce2 O12 2_575 . . 120.4(3) ?
Cl2 Ce2 O15 2_575 . 1_565 135.3(3) ?
Cl3 Ce2 O7 1_455 . . 76.3(3) ?
Cl3 Ce2 O7 1_455 . 2_575 136.2(3) ?
Cl3 Ce2 O10 1_455 . 1_565 132.3(2) ?
Cl3 Ce2 O10 1_455 . 2_565 76.7(2) ?
Cl3 Ce2 O12 1_455 . . 66.6(2) ?
Cl3 Ce2 O15 1_455 . 1_565 131.0(4) ?
O7 Ce2 O7 . . 2_575 146.8(4) ?
O7 Ce2 O10 . . 1_565 69.0(3) ?
O7 Ce2 O10 . . 2_565 122.6(3) ?
O7 Ce2 O12 . . . 61.7(3) ?
O7 Ce2 O15 . . 1_565 81.3(4) ?
O7 Ce2 O10 2_575 . 1_565 86.1(4) ?
O7 Ce2 O10 2_575 . 2_565 70.7(3) ?
O7 Ce2 O12 2_575 . . 118.0(3) ?
O7 Ce2 O15 2_575 . 1_565 70.9(4) ?
O10 Ce2 O10 1_565 . 2_565 150.3(3) ?
O10 Ce2 O12 1_565 . . 119.0(3) ?
O10 Ce2 O15 1_565 . 1_565 75.1(4) ?
O10 Ce2 O12 2_565 . . 61.2(3) ?
O10 Ce2 O15 2_565 . 1_565 79.8(4) ?
O12 Ce2 O15 . . 1_565 64.4(4) ?
Ce4 W4 Ce4 . . 2_575 132.72(3) ?
Ce4 W4 O2 . . 2_565 36.3(4) ?
Ce4 W4 O5 . . 2_575 107.3(3) ?
Ce4 W4 O8 . . . 41.7(2) ?
Ce4 W4 O8 . . 2_575 135.1(3) ?
Ce4 W4 O15 . . 1_565 107.8(5) ?
Ce4 W4 O2 2_575 . 2_565 119.8(3) ?
Ce4 W4 O5 2_575 . 2_575 45.4(4) ?
Ce4 W4 O8 2_575 . . 128.8(2) ?
Ce4 W4 O8 2_575 . 2_575 45.8(3) ?
Ce4 W4 O15 2_575 . 1_565 118.8(5) ?
O2 W4 O5 2_565 . 2_575 126.0(4) ?
O2 W4 O8 2_565 . . 77.8(5) ?
O2 W4 O8 2_565 . 2_575 100.0(5) ?
O2 W4 O15 2_565 . 1_565 114.0(6) ?
O5 W4 O8 2_575 . . 84.3(4) ?
O5 W4 O8 2_575 . 2_575 91.0(4) ?
O5 W4 O15 2_575 . 1_565 115.9(6) ?
O8 W4 O8 . . 2_575 172.0(4) ?
O8 W4 O15 . . 1_565 88.2(5) ?
O8 W4 O15 2_575 . 1_565 99.7(5) ?
W3 Ce3 W3 1_545 . 2_565 65.93(3) ?
W3 Ce3 Ce3 1_545 . 2_564 62.61(3) ?
W3 Ce3 Ce3 1_545 . 2_565 133.24(4) ?
W3 Ce3 Cl2 1_545 . 2_665 68.39(12) ?
W3 Ce3 Cl3 1_545 . . 89.97(15) ?
W3 Ce3 Cl3 1_545 . 2_565 136.76(18) ?
W3 Ce3 O1 1_545 . 1_655 88.6(2) ?
W3 Ce3 O1 1_545 . 2_665 96.1(2) ?
W3 Ce3 O3 1_545 . 1_655 25.7(2) ?
W3 Ce3 O3 1_545 . 2_665 141.3(2) ?
W3 Ce3 O9 1_545 . 2_565 34.80(18) ?
W3 Ce3 O14 1_545 . 2_565 74.1(4) ?
W3 Ce3 Ce3 2_565 . 2_564 128.32(3) ?
W3 Ce3 Ce3 2_565 . 2_565 67.51(3) ?
W3 Ce3 Cl2 2_565 . 2_665 67.46(14) ?
W3 Ce3 Cl3 2_565 . . 137.28(18) ?
W3 Ce3 Cl3 2_565 . 2_565 92.11(16) ?
W3 Ce3 O1 2_565 . 1_655 139.2(2) ?
W3 Ce3 O1 2_565 . 2_665 30.2(2) ?
W3 Ce3 O3 2_565 . 1_655 91.6(2) ?
W3 Ce3 O3 2_565 . 2_665 91.7(2) ?
W3 Ce3 O9 2_565 . 2_565 31.13(18) ?
W3 Ce3 O14 2_565 . 2_565 73.6(4) ?
Ce3 Ce3 Ce3 2_564 . 2_565 161.96(4) ?
Ce3 Ce3 Cl2 2_564 . 2_665 97.18(13) ?
Ce3 Ce3 Cl3 2_564 . . 48.18(9) ?
Ce3 Ce3 Cl3 2_564 . 2_565 129.43(12) ?
Ce3 Ce3 O1 2_564 . 1_655 37.2(3) ?
Ce3 Ce3 O1 2_564 . 2_665 157.9(2) ?
Ce3 Ce3 O3 2_564 . 1_655 36.9(2) ?
Ce3 Ce3 O3 2_564 . 2_665 126.6(2) ?
Ce3 Ce3 O9 2_564 . 2_565 97.32(18) ?
Ce3 Ce3 O14 2_564 . 2_565 88.0(3) ?
Ce3 Ce3 Cl2 2_565 . 2_665 97.58(12) ?
Ce3 Ce3 Cl3 2_565 . . 128.82(11) ?
Ce3 Ce3 Cl3 2_565 . 2_565 48.66(11) ?
Ce3 Ce3 O1 2_565 . 1_655 126.0(3) ?
Ce3 Ce3 O1 2_565 . 2_665 37.3(2) ?
Ce3 Ce3 O3 2_565 . 1_655 158.1(3) ?
Ce3 Ce3 O3 2_565 . 2_665 36.6(2) ?
Ce3 Ce3 O9 2_565 . 2_565 98.58(19) ?
Ce3 Ce3 O14 2_565 . 2_565 89.1(3) ?
Cl2 Ce3 Cl3 2_665 . . 71.0(2) ?
Cl2 Ce3 Cl3 2_665 . 2_565 68.8(2) ?
Cl2 Ce3 O1 2_665 . 1_655 133.6(3) ?
Cl2 Ce3 O1 2_665 . 2_665 78.7(3) ?
Cl2 Ce3 O3 2_665 . 1_655 79.3(2) ?
Cl2 Ce3 O3 2_665 . 2_665 133.6(3) ?
Cl2 Ce3 O9 2_665 . 2_565 63.1(2) ?
Cl2 Ce3 O14 2_665 . 2_565 134.0(4) ?
Cl3 Ce3 Cl3 . . 2_565 81.97(14) ?
Cl3 Ce3 O1 . . 1_655 69.2(3) ?
Cl3 Ce3 O1 . . 2_665 144.4(3) ?
Cl3 Ce3 O3 . . 1_655 71.0(3) ?
Cl3 Ce3 O3 . . 2_665 125.1(3) ?
Cl3 Ce3 O9 . . 2_565 117.1(3) ?
Cl3 Ce3 O14 . . 2_565 135.2(4) ?
Cl3 Ce3 O1 2_565 . 1_655 126.5(3) ?
Cl3 Ce3 O1 2_565 . 2_665 69.6(3) ?
Cl3 Ce3 O3 2_565 . 1_655 143.5(3) ?
Cl3 Ce3 O3 2_565 . 2_665 71.2(3) ?
Cl3 Ce3 O9 2_565 . 2_565 115.6(2) ?
Cl3 Ce3 O14 2_565 . 2_565 137.3(4) ?
O1 Ce3 O1 1_655 . 2_665 145.8(4) ?
O1 Ce3 O3 1_655 . 1_655 66.0(3) ?
O1 Ce3 O3 1_655 . 2_665 89.6(4) ?
O1 Ce3 O9 1_655 . 2_565 117.5(3) ?
O1 Ce3 O14 1_655 . 2_565 68.9(5) ?
O1 Ce3 O3 2_665 . 1_655 121.7(3) ?
O1 Ce3 O3 2_665 . 2_665 65.9(3) ?
O1 Ce3 O9 2_665 . 2_565 61.3(3) ?
O1 Ce3 O14 2_665 . 2_565 79.9(4) ?
O3 Ce3 O3 1_655 . 2_665 144.9(3) ?
O3 Ce3 O9 1_655 . 2_565 60.5(3) ?
O3 Ce3 O14 1_655 . 2_565 78.2(4) ?
O3 Ce3 O9 2_665 . 2_565 117.6(3) ?
O3 Ce3 O14 2_665 . 2_565 69.3(4) ?
O9 Ce3 O14 2_565 . 2_565 70.9(4) ?
W4 Ce4 W4 . . 2_574 65.94(3) ?
W4 Ce4 Ce4 . . 2_564 133.68(4) ?
W4 Ce4 Ce4 . . 2_565 62.32(3) ?
W4 Ce4 Cl1 . . . 68.83(12) ?
W4 Ce4 Cl4 . . . 89.79(16) ?
W4 Ce4 Cl4 . . 2_564 137.17(18) ?
W4 Ce4 O2 . . . 142.2(2) ?
W4 Ce4 O2 . . 2_565 25.9(3) ?
W4 Ce4 O5 . . . 96.9(2) ?
W4 Ce4 O5 . . 2_565 89.0(2) ?
W4 Ce4 O8 . . . 35.1(2) ?
W4 Ce4 O13 . . . 74.1(3) ?
W4 Ce4 Ce4 2_574 . 2_564 67.94(3) ?
W4 Ce4 Ce4 2_574 . 2_565 128.02(4) ?
W4 Ce4 Cl1 2_574 . . 66.86(11) ?
W4 Ce4 Cl4 2_574 . . 136.92(18) ?
W4 Ce4 Cl4 2_574 . 2_564 92.40(16) ?
W4 Ce4 O2 2_574 . . 92.9(3) ?
W4 Ce4 O2 2_574 . 2_565 91.8(3) ?
W4 Ce4 O5 2_574 . . 31.0(2) ?
W4 Ce4 O5 2_574 . 2_565 138.9(2) ?
W4 Ce4 O8 2_574 . . 31.0(2) ?
W4 Ce4 O13 2_574 . . 69.6(3) ?
Ce4 Ce4 Ce4 2_564 . 2_565 161.80(4) ?
Ce4 Ce4 Cl1 2_564 . . 96.84(12) ?
Ce4 Ce4 Cl4 2_564 . . 128.45(13) ?
Ce4 Ce4 Cl4 2_564 . 2_564 48.30(10) ?
Ce4 Ce4 O2 2_564 . . 37.1(3) ?
Ce4 Ce4 O2 2_564 . 2_565 158.9(2) ?
Ce4 Ce4 O5 2_564 . . 37.0(2) ?
Ce4 Ce4 O5 2_564 . 2_565 124.9(3) ?
Ce4 Ce4 O8 2_564 . . 98.6(2) ?
Ce4 Ce4 O13 2_564 . . 86.4(3) ?
Ce4 Ce4 Cl1 2_565 . . 98.07(12) ?
Ce4 Ce4 Cl4 2_565 . . 48.61(12) ?
Ce4 Ce4 Cl4 2_565 . 2_564 129.66(11) ?
Ce4 Ce4 O2 2_565 . . 125.9(3) ?
Ce4 Ce4 O2 2_565 . 2_565 36.5(3) ?
Ce4 Ce4 O5 2_565 . . 158.4(2) ?
Ce4 Ce4 O5 2_565 . 2_565 38.1(2) ?
Ce4 Ce4 O8 2_565 . . 97.0(2) ?
Ce4 Ce4 O13 2_565 . . 91.6(3) ?
Cl1 Ce4 Cl4 . . . 71.4(2) ?
Cl1 Ce4 Cl4 . . 2_564 68.7(2) ?
Cl1 Ce4 O2 . . . 133.1(3) ?
Cl1 Ce4 O2 . . 2_565 79.5(3) ?
Cl1 Ce4 O5 . . . 78.2(2) ?
Cl1 Ce4 O5 . . 2_565 135.4(3) ?
Cl1 Ce4 O8 . . . 65.4(2) ?
Cl1 Ce4 O13 . . . 131.2(3) ?
Cl4 Ce4 Cl4 . . 2_564 81.86(16) ?
Cl4 Ce4 O2 . . . 124.2(3) ?
Cl4 Ce4 O2 . . 2_565 70.4(3) ?
Cl4 Ce4 O5 . . . 144.0(2) ?
Cl4 Ce4 O5 . . 2_565 70.3(2) ?
Cl4 Ce4 O8 . . . 118.6(3) ?
Cl4 Ce4 O13 . . . 139.5(3) ?
Cl4 Ce4 O2 2_564 . . 70.6(3) ?
Cl4 Ce4 O2 2_564 . 2_565 143.2(3) ?
Cl4 Ce4 O5 2_564 . . 69.2(3) ?
Cl4 Ce4 O5 2_564 . 2_565 126.1(3) ?
Cl4 Ce4 O8 2_564 . . 117.5(3) ?
Cl4 Ce4 O13 2_564 . . 134.5(3) ?
O2 Ce4 O2 . . 2_565 145.6(4) ?
O2 Ce4 O5 . . . 66.3(4) ?
O2 Ce4 O5 . . 2_565 88.0(4) ?
O2 Ce4 O8 . . . 117.2(3) ?
O2 Ce4 O13 . . . 69.1(4) ?
O2 Ce4 O5 2_565 . . 122.7(3) ?
O2 Ce4 O5 2_565 . 2_565 66.8(4) ?
O2 Ce4 O8 2_565 . . 60.8(3) ?
O2 Ce4 O13 2_565 . . 80.8(3) ?
O5 Ce4 O5 . . 2_565 144.8(3) ?
O5 Ce4 O8 . . . 61.9(3) ?
O5 Ce4 O13 . . . 75.9(3) ?
O5 Ce4 O8 2_565 . . 116.3(3) ?
O5 Ce4 O13 2_565 . . 72.5(3) ?
O8 Ce4 O13 . . . 66.0(3) ?
Ce1 Cl1 Ce1 . . 2_575 83.80(12) ?
Ce1 Cl1 Ce4 . . . 111.4(2) ?
Ce1 Cl1 Ce4 2_575 . . 121.3(2) ?
Ce2 Cl2 Ce2 . . 2_574 83.57(13) ?
Ce2 Cl2 Ce3 . . 2_464 111.1(3) ?
Ce2 Cl2 Ce3 2_574 . 2_464 123.0(3) ?
Ce2 Cl3 Ce3 1_655 . . 121.4(3) ?
Ce2 Cl3 Ce3 1_655 . 2_564 111.5(3) ?
Ce3 Cl3 Ce3 . . 2_564 83.15(11) ?
Ce1 Cl4 Ce4 2_565 . . 121.5(3) ?
Ce1 Cl4 Ce4 2_565 . 2_565 110.6(3) ?
Ce4 Cl4 Ce4 . . 2_565 83.09(11) ?
W3 O1 Ce3 1_455 . 1_455 147.7(7) ?
W3 O1 Ce3 1_455 . 2_464 106.7(5) ?
Ce3 O1 Ce3 1_455 . 2_464 105.5(4) ?
W4 O2 Ce4 2_564 . . 135.6(7) ?
W4 O2 Ce4 2_564 . 2_564 117.9(6) ?
Ce4 O2 Ce4 . . 2_564 106.5(4) ?
W3 O3 Ce3 1_445 . 1_455 118.4(5) ?
W3 O3 Ce3 1_445 . 2_464 135.1(6) ?
Ce3 O3 Ce3 1_455 . 2_464 106.5(3) ?
W1 O4 Ce1 . . . 104.9(5) ?
W1 O4 Ce1 . . 2_575 148.2(6) ?
Ce1 O4 Ce1 . . 2_575 103.6(3) ?
W4 O5 Ce4 2_574 . . 103.6(5) ?
W4 O5 Ce4 2_574 . 2_564 151.4(6) ?
Ce4 O5 Ce4 . . 2_564 104.9(3) ?
W1 O6 Ce1 . . 1_545 134.2(8) ?
W1 O6 Ce1 . . 2_565 119.4(7) ?
Ce1 O6 Ce1 1_545 . 2_565 105.0(4) ?
W2 O7 Ce2 . . . 102.2(5) ?
W2 O7 Ce2 . . 2_574 153.3(7) ?
Ce2 O7 Ce2 . . 2_574 103.0(4) ?
W4 O8 W4 . . 2_574 152.7(5) ?
W4 O8 Ce4 . . . 103.2(3) ?
W4 O8 Ce4 2_574 . . 103.2(4) ?
W3 O9 W3 . . 2_574 154.4(5) ?
W3 O9 Ce3 . . 2_564 103.0(3) ?
W3 O9 Ce3 2_574 . 2_564 102.6(3) ?
W2 O10 Ce2 . . 1_545 133.8(5) ?
W2 O10 Ce2 . . 2_564 118.3(5) ?
Ce2 O10 Ce2 1_545 . 2_564 106.3(3) ?
W1 O11 W1 . . 2_564 162.5(6) ?
W1 O11 Ce1 . . . 99.1(5) ?
W1 O11 Ce1 2_564 . . 98.5(4) ?
W2 O12 W2 . . 2_565 157.9(5) ?
W2 O12 Ce2 . . . 99.8(3) ?
W2 O12 Ce2 2_565 . . 99.7(3) ?
W2 O13 Ce4 . . . 165.1(6) ?
W1 O14 Ce3 2_564 . 2_564 167.8(9) ?
Ce2 O15 W4 1_545 . 1_545 174.5(8) ?
W3 O16 Ce1 1_545 . 1_545 161.2(6) ?

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
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



