#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180427 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/96/7209604.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7209604
loop_
_publ_author_name
'Zou, Guohong'
'Zhang, Liyuan'
'Ye, Ning'
_publ_section_title
;
 Synthesis, structure, and characterization of a new promising nonlinear
 optical crystal: Cd5(BO3)3F
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2422
_journal_paper_doi               10.1039/c3ce26506d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'B3 Cd5 F O9'
_chemical_formula_sum            'B3 Cd5 F O9'
_chemical_formula_weight         757.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.057(3)
_cell_length_b                   15.966(6)
_cell_length_c                   3.4470(16)
_cell_measurement_reflns_used    672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5438
_cell_measurement_theta_min      4.6073
_cell_volume                     436.6(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1663
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    12.031
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    5.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.303
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         853
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0133P)²+20.7319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                822
_reflns_number_total             853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26506d.txt
_cod_data_source_block           Cd5(BO3)3F
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Cm
_cod_database_code               7209604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.23890(17) 0.0000 0.7823(3) 0.0057(3) Uani 1 2 d S
Cd2 Cd 0.35343(15) 0.38054(6) 1.0834(3) 0.0110(2) Uani 1 1 d .
Cd3 Cd -0.02387(14) 0.32415(7) 0.4105(2) 0.0144(3) Uani 1 1 d .
O1 O 0.1687(17) 0.2706(8) 1.025(4) 0.029(3) Uiso 1 1 d .
O2 O 0.6835(14) -0.0754(6) 0.520(3) 0.013(2) Uani 1 1 d .
O3 O 0.2991(13) 0.1437(7) 0.844(3) 0.015(2) Uani 1 1 d .
O4 O 0.4228(19) 0.0000 0.365(4) 0.012(3) Uiso 1 2 d S
O5 O 0.0031(17) 0.1728(9) 0.640(4) 0.032(3) Uani 1 1 d .
F1 F 0.0278(18) 0.0000 0.171(5) 0.029(3) Uani 1 2 d S
B1 B 0.159(2) 0.1955(10) 0.833(5) 0.011(3) Uiso 1 1 d .
B2 B 0.597(3) 0.0000 0.474(8) 0.017(5) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Cd1 O4 99.5(6) . 1_556
O4 Cd1 F1 175.0(5) . 1_556
O4 Cd1 F1 85.5(6) 1_556 1_556
O4 Cd1 O3 84.8(3) . .
O4 Cd1 O3 80.1(3) 1_556 .
F1 Cd1 O3 96.2(3) 1_556 .
O4 Cd1 O3 84.8(3) . 2
O4 Cd1 O3 80.1(3) 1_556 2
F1 Cd1 O3 96.2(3) 1_556 2
O3 Cd1 O3 155.7(5) . 2
O4 Cd1 F1 83.4(5) . .
O4 Cd1 F1 177.1(6) 1_556 .
F1 Cd1 F1 91.6(5) 1_556 .
O3 Cd1 F1 100.3(3) . .
O3 Cd1 F1 100.3(3) 2 .
O4 Cd1 Cd1 40.7(4) . 1_554
O4 Cd1 Cd1 140.2(4) 1_556 1_554
F1 Cd1 Cd1 134.4(4) 1_556 1_554
O3 Cd1 Cd1 93.1(3) . 1_554
O3 Cd1 Cd1 93.1(3) 2 1_554
F1 Cd1 Cd1 42.8(4) . 1_554
O4 Cd1 Cd1 139.3(4) . 1_556
O4 Cd1 Cd1 39.8(4) 1_556 1_556
F1 Cd1 Cd1 45.6(4) 1_556 1_556
O3 Cd1 Cd1 86.9(3) . 1_556
O3 Cd1 Cd1 86.9(3) 2 1_556
F1 Cd1 Cd1 137.2(4) . 1_556
Cd1 Cd1 Cd1 180.00(4) 1_554 1_556
O4 Cd1 Cd3 49.12(6) . 4
O4 Cd1 Cd3 90.5(3) 1_556 4
F1 Cd1 Cd3 131.35(3) 1_556 4
O3 Cd1 Cd3 35.8(3) . 4
O3 Cd1 Cd3 130.8(3) 2 4
F1 Cd1 Cd3 91.4(3) . 4
Cd1 Cd1 Cd3 64.45(3) 1_554 4
Cd1 Cd1 Cd3 115.55(3) 1_556 4
O4 Cd1 Cd3 49.12(6) . 3_545
O4 Cd1 Cd3 90.5(3) 1_556 3_545
F1 Cd1 Cd3 131.35(4) 1_556 3_545
O3 Cd1 Cd3 130.8(3) . 3_545
O3 Cd1 Cd3 35.8(3) 2 3_545
F1 Cd1 Cd3 91.4(3) . 3_545
Cd1 Cd1 Cd3 64.45(3) 1_554 3_545
Cd1 Cd1 Cd3 115.55(3) 1_556 3_545
Cd3 Cd1 Cd3 97.09(5) 4 3_545
O4 Cd1 Cd3 92.4(2) . 4_556
O4 Cd1 Cd3 47.20(5) 1_556 4_556
F1 Cd1 Cd3 91.0(3) 1_556 4_556
O3 Cd1 Cd3 32.9(2) . 4_556
O3 Cd1 Cd3 126.0(2) 2 4_556
F1 Cd1 Cd3 133.01(3) . 4_556
Cd1 Cd1 Cd3 118.45(3) 1_554 4_556
Cd1 Cd1 Cd3 61.55(3) 1_556 4_556
Cd3 Cd1 Cd3 54.00(3) 4 4_556
Cd3 Cd1 Cd3 120.45(5) 3_545 4_556
O4 Cd1 Cd3 92.4(2) . 3_546
O4 Cd1 Cd3 47.20(5) 1_556 3_546
F1 Cd1 Cd3 91.0(3) 1_556 3_546
O3 Cd1 Cd3 126.0(2) . 3_546
O3 Cd1 Cd3 32.9(3) 2 3_546
F1 Cd1 Cd3 133.01(3) . 3_546
Cd1 Cd1 Cd3 118.45(3) 1_554 3_546
Cd1 Cd1 Cd3 61.55(3) 1_556 3_546
Cd3 Cd1 Cd3 120.45(5) 4 3_546
Cd3 Cd1 Cd3 54.00(3) 3_545 3_546
Cd3 Cd1 Cd3 93.83(5) 4_556 3_546
O5 Cd2 O5 99.4(5) 4_556 4
O5 Cd2 O2 174.5(5) 4_556 3_455
O5 Cd2 O2 81.6(4) 4 3_455
O5 Cd2 O1 91.6(5) 4_556 .
O5 Cd2 O1 93.8(5) 4 .
O2 Cd2 O1 82.9(4) 3_455 .
O5 Cd2 O2 81.4(4) 4_556 3_456
O5 Cd2 O2 174.6(5) 4 3_456
O2 Cd2 O2 97.2(4) 3_455 3_456
O1 Cd2 O2 80.8(4) . 3_456
O5 Cd2 F1 88.8(5) 4_556 3_556
O5 Cd2 F1 90.9(5) 4 3_556
O2 Cd2 F1 96.6(4) 3_455 3_556
O1 Cd2 F1 175.2(5) . 3_556
O2 Cd2 F1 94.5(5) 3_456 3_556
O5 Cd2 B1 75.4(5) 4_556 4
O5 Cd2 B1 25.4(4) 4 4
O2 Cd2 B1 106.2(4) 3_455 4
O1 Cd2 B1 102.6(5) . 4
O2 Cd2 B1 156.6(4) 3_456 4
F1 Cd2 B1 82.2(4) 3_556 4
O5 Cd2 Cd2 139.4(4) 4_556 1_554
O5 Cd2 Cd2 40.0(3) 4 1_554
O2 Cd2 Cd2 41.8(3) 3_455 1_554
O1 Cd2 Cd2 91.5(3) . 1_554
O2 Cd2 Cd2 138.9(2) 3_456 1_554
F1 Cd2 Cd2 91.4(4) 3_556 1_554
B1 Cd2 Cd2 64.5(3) 4 1_554
O5 Cd2 Cd3 89.7(4) 4_556 1_556
O5 Cd2 Cd3 134.9(4) 4 1_556
O2 Cd2 Cd3 85.9(3) 3_455 1_556
O1 Cd2 Cd3 41.5(3) . 1_556
O2 Cd2 Cd3 39.8(3) 3_456 1_556
F1 Cd2 Cd3 133.7(4) 3_556 1_556
B1 Cd2 Cd3 141.4(3) 4 1_556
Cd2 Cd2 Cd3 117.95(3) 1_554 1_556
O5 Cd2 Cd3 45.6(4) 4_556 4_556
O5 Cd2 Cd3 73.5(3) 4 4_556
O2 Cd2 Cd3 130.4(3) 3_455 4_556
O1 Cd2 Cd3 57.4(3) . 4_556
O2 Cd2 Cd3 103.7(2) 3_456 4_556
F1 Cd2 Cd3 125.4(3) 3_556 4_556
B1 Cd2 Cd3 61.4(3) 4 4_556
Cd2 Cd2 Cd3 105.64(3) 1_554 4_556
Cd3 Cd2 Cd3 82.60(3) 1_556 4_556
O5 Cd2 Cd3 136.2(4) 4_556 .
O5 Cd2 Cd3 87.7(3) 4 .
O2 Cd2 Cd3 38.4(3) 3_455 .
O1 Cd2 Cd3 44.6(3) . .
O2 Cd2 Cd3 88.1(3) 3_456 .
F1 Cd2 Cd3 134.6(3) 3_556 .
B1 Cd2 Cd3 110.8(3) 4 .
Cd2 Cd2 Cd3 60.22(4) 1_554 .
Cd3 Cd2 Cd3 57.73(4) 1_556 .
Cd3 Cd2 Cd3 97.56(3) 4_556 .
O5 Cd2 Cd2 112.3(4) 4_556 2_565
O5 Cd2 Cd2 112.0(4) 4 2_565
O2 Cd2 Cd2 72.1(2) 3_455 2_565
O1 Cd2 Cd2 140.1(3) . 2_565
O2 Cd2 Cd2 72.3(3) 3_456 2_565
F1 Cd2 Cd2 36.0(3) 3_556 2_565
B1 Cd2 Cd2 113.8(3) 4 2_565
Cd2 Cd2 Cd2 90.0 1_554 2_565
Cd3 Cd2 Cd2 104.74(2) 1_556 2_565
Cd3 Cd2 Cd2 157.35(3) 4_556 2_565
Cd3 Cd2 Cd2 104.48(2) . 2_565
O3 Cd3 O3 98.1(4) 4_454 4_455
O3 Cd3 O2 108.3(4) 4_454 3_455
O3 Cd3 O2 104.7(4) 4_455 3_455
O3 Cd3 O1 88.5(4) 4_454 1_554
O3 Cd3 O1 170.6(4) 4_455 1_554
O2 Cd3 O1 79.4(4) 3_455 1_554
O3 Cd3 O5 119.3(4) 4_454 .
O3 Cd3 O5 92.2(4) 4_455 .
O2 Cd3 O5 126.3(4) 3_455 .
O1 Cd3 O5 78.6(4) 1_554 .
O3 Cd3 O1 173.5(4) 4_454 .
O3 Cd3 O1 83.7(4) 4_455 .
O2 Cd3 O1 77.1(4) 3_455 .
O1 Cd3 O1 89.0(4) 1_554 .
O5 Cd3 O1 54.2(4) . .
O3 Cd3 B1 144.3(4) 4_454 .
O3 Cd3 B1 99.0(5) 4_455 .
O2 Cd3 B1 97.2(4) 3_455 .
O1 Cd3 B1 71.9(5) 1_554 .
O5 Cd3 B1 29.2(4) . .
O1 Cd3 B1 29.3(4) . .
O3 Cd3 O4 70.3(4) 4_454 3_455
O3 Cd3 O4 73.2(4) 4_455 3_455
O2 Cd3 O4 54.4(4) 3_455 3_455
O1 Cd3 O4 115.6(5) 1_554 3_455
O5 Cd3 O4 164.1(4) . 3_455
O1 Cd3 O4 116.3(4) . 3_455
B1 Cd3 O4 145.0(4) . 3_455
O3 Cd3 B2 89.9(5) 4_454 3_455
O3 Cd3 B2 88.5(6) 4_455 3_455
O2 Cd3 B2 26.9(5) 3_455 3_455
O1 Cd3 B2 98.3(6) 1_554 3_455
O5 Cd3 B2 150.2(5) . 3_455
O1 Cd3 B2 96.4(5) . 3_455
B1 Cd3 B2 121.5(5) . 3_455
O4 Cd3 B2 27.5(6) 3_455 3_455
O3 Cd3 B1 26.8(4) 4_454 4_454
O3 Cd3 B1 84.3(4) 4_455 4_454
O2 Cd3 B1 134.4(4) 3_455 4_454
O1 Cd3 B1 99.0(5) 1_554 4_454
O5 Cd3 B1 97.2(4) . 4_454
O1 Cd3 B1 148.3(4) . 4_454
B1 Cd3 B1 125.9(2) . 4_454
O4 Cd3 B1 87.9(4) 3_455 4_454
B2 Cd3 B1 112.5(5) 3_455 4_454
O3 Cd3 Cd3 41.3(3) 4_454 1_554
O3 Cd3 Cd3 139.4(3) 4_455 1_554
O2 Cd3 Cd3 92.2(3) 3_455 1_554
O1 Cd3 Cd3 47.6(3) 1_554 1_554
O5 Cd3 Cd3 107.2(3) . 1_554
O1 Cd3 Cd3 136.5(3) . 1_554
B1 Cd3 Cd3 115.5(4) . 1_554
O4 Cd3 Cd3 88.3(3) 3_455 1_554
B2 Cd3 Cd3 90.9(5) 3_455 1_554
B1 Cd3 Cd3 58.6(3) 4_454 1_554
O3 Cd3 Cd3 138.7(3) 4_454 1_556
O3 Cd3 Cd3 40.6(3) 4_455 1_556
O2 Cd3 Cd3 87.8(3) 3_455 1_556
O1 Cd3 Cd3 132.4(3) 1_554 1_556
O5 Cd3 Cd3 72.8(3) . 1_556
O1 Cd3 Cd3 43.5(3) . 1_556
B1 Cd3 Cd3 64.5(4) . 1_556
O4 Cd3 Cd3 91.7(3) 3_455 1_556
B2 Cd3 Cd3 89.1(5) 3_455 1_556
B1 Cd3 Cd3 121.4(3) 4_454 1_556
Cd3 Cd3 Cd3 180.0 1_554 1_556
B1 O1 Cd2 134.3(12) . .
B1 O1 Cd3 126.8(11) . 1_556
Cd2 O1 Cd3 98.8(5) . 1_556
B1 O1 Cd3 85.2(9) . .
Cd2 O1 Cd3 96.2(5) . .
Cd3 O1 Cd3 89.0(4) 1_556 .
B2 O2 Cd2 125.5(12) . 3_545
B2 O2 Cd3 104.5(11) . 3_545
Cd2 O2 Cd3 103.6(4) 3_545 3_545
B2 O2 Cd2 122.1(13) . 3_544
Cd2 O2 Cd2 97.2(4) 3_545 3_544
Cd3 O2 Cd2 100.2(4) 3_545 3_544
B1 O3 Cd3 106.0(9) . 4_556
B1 O3 Cd3 116.2(9) . 4
Cd3 O3 Cd3 98.1(4) 4_556 4
B1 O3 Cd1 115.0(9) . .
Cd3 O3 Cd1 112.9(4) 4_556 .
Cd3 O3 Cd1 107.5(4) 4 .
B2 O4 Cd1 125.3(13) . .
B2 O4 Cd1 135.2(15) . 1_554
Cd1 O4 Cd1 99.5(6) . 1_554
B2 O4 Cd3 81.3(3) . 4
Cd1 O4 Cd3 94.3(3) . 4
Cd1 O4 Cd3 96.8(3) 1_554 4
B2 O4 Cd3 81.3(3) . 3_545
Cd1 O4 Cd3 94.3(3) . 3_545
Cd1 O4 Cd3 96.8(3) 1_554 3_545
Cd3 O4 Cd3 162.5(6) 4 3_545
B1 O5 Cd2 145.9(12) . 4_454
B1 O5 Cd2 108.9(10) . 4_455
Cd2 O5 Cd2 99.4(5) 4_454 4_455
B1 O5 Cd3 85.4(9) . .
Cd2 O5 Cd3 95.2(5) 4_454 .
Cd2 O5 Cd3 122.7(6) 4_455 .
Cd1 F1 Cd2 113.8(5) 1_554 4_454
Cd1 F1 Cd2 113.8(5) 1_554 3_444
Cd2 F1 Cd2 108.0(6) 4_454 3_444
Cd1 F1 Cd1 91.6(5) 1_554 .
Cd2 F1 Cd1 114.6(5) 4_454 .
Cd2 F1 Cd1 114.6(5) 3_444 .
O5 B1 O1 116.2(15) . .
O5 B1 O3 122.0(14) . .
O1 B1 O3 121.8(14) . .
O5 B1 Cd3 65.4(9) . .
O1 B1 Cd3 65.6(8) . .
O3 B1 Cd3 143.5(11) . .
O5 B1 Cd3 155.6(11) . 4_556
O1 B1 Cd3 78.3(9) . 4_556
O3 B1 Cd3 47.2(7) . 4_556
Cd3 B1 Cd3 137.9(6) . 4_556
O5 B1 Cd2 45.7(8) . 4_455
O1 B1 Cd2 101.3(11) . 4_455
O3 B1 Cd2 116.9(10) . 4_455
Cd3 B1 Cd2 93.7(5) . 4_455
Cd3 B1 Cd2 114.6(5) 4_556 4_455
O4 B2 O2 119.7(10) . 2
O4 B2 O2 119.7(10) . .
O2 B2 O2 121(2) 2 .
O4 B2 Cd3 71.1(5) . 4
O2 B2 Cd3 48.6(6) 2 4
O2 B2 Cd3 169.1(15) . 4
O4 B2 Cd3 71.1(5) . 3_545
O2 B2 Cd3 169.1(15) 2 3_545
O2 B2 Cd3 48.6(6) . 3_545
Cd3 B2 Cd3 142.2(9) 4 3_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.239(17) .
Cd1 O4 2.278(14) 1_556
Cd1 F1 2.342(16) 1_556
Cd1 O3 2.348(11) .
Cd1 O3 2.348(11) 2
Cd1 F1 2.466(15) .
Cd1 Cd1 3.4470(16) 1_554
Cd1 Cd1 3.4470(16) 1_556
Cd1 Cd3 3.7463(17) 4
Cd1 Cd3 3.7463(17) 3_545
Cd1 Cd3 3.8444(17) 4_556
Cd1 Cd3 3.8444(17) 3_546
Cd2 O5 2.247(12) 4_556
Cd2 O5 2.272(14) 4
Cd2 O2 2.282(10) 3_455
Cd2 O1 2.287(13) .
Cd2 O2 2.314(11) 3_456
Cd2 F1 2.357(9) 3_556
Cd2 B1 3.003(18) 4
Cd2 Cd2 3.4470(16) 1_554
Cd2 Cd3 3.538(2) 1_556
Cd2 Cd3 3.5412(19) 4_556
Cd2 Cd3 3.601(2) .
Cd2 Cd2 3.814(2) 2_565
Cd3 O3 2.266(11) 4_454
Cd3 O3 2.297(12) 4_455
Cd3 O2 2.299(11) 3_455
Cd3 O1 2.372(14) 1_554
Cd3 O5 2.540(15) .
Cd3 O1 2.544(12) .
Cd3 B1 2.785(16) .
Cd3 O4 2.841(3) 3_455
Cd3 B2 2.967(8) 3_455
Cd3 B1 2.971(16) 4_454
Cd3 Cd3 3.4470(16) 1_554
Cd3 Cd3 3.4470(16) 1_556
O1 B1 1.37(2) .
O1 Cd3 2.372(14) 1_556
O2 B2 1.387(16) .
O2 Cd2 2.282(10) 3_545
O2 Cd3 2.299(11) 3_545
O2 Cd2 2.314(11) 3_544
O3 B1 1.395(19) .
O3 Cd3 2.266(10) 4_556
O3 Cd3 2.297(12) 4
O4 B2 1.39(3) .
O4 Cd1 2.278(14) 1_554
O4 Cd3 2.841(3) 4
O4 Cd3 2.841(3) 3_545
O5 B1 1.362(19) .
O5 Cd2 2.247(12) 4_454
O5 Cd2 2.272(14) 4_455
F1 Cd1 2.342(16) 1_554
F1 Cd2 2.357(8) 4_454
F1 Cd2 2.357(8) 3_444
B1 Cd3 2.971(16) 4_556
B1 Cd2 3.003(18) 4_455
B2 O2 1.387(16) 2
B2 Cd3 2.967(8) 4
B2 Cd3 2.967(8) 3_545
