#------------------------------------------------------------------------------
#$Date: 2022-02-23 12:09:43 +0200 (Wed, 23 Feb 2022) $
#$Revision: 273129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/72/4107202.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_4107202
loop_
_publ_author_name
'Guohong Zou'
'Ning Ye'
'Ling Huang'
'Xinsong Lin'
_publ_contact_author_address
;
Fujian Institute of Research on the Structure of Matter,
Chinese Academy of Sciences
Fuzhou, Fujian
350002
People's Republic of China
;
_publ_contact_author_email       nye@fjirsm.ac.cn
_publ_contact_author_fax         +86-591-83776076
_publ_contact_author_name        'Ning Ye'
_publ_contact_author_phone       +86-591-83776076
_publ_section_title
;
 Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb,
 Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20001
_journal_page_last               20007
_journal_paper_doi               10.1021/ja209276a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C Ca Cs F O3'
_chemical_formula_weight         252.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-07-16 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.2999(4)
_cell_length_b                   9.2999(4)
_cell_length_c                   4.5400(3)
_cell_measurement_reflns_used    1110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4740
_cell_measurement_theta_min      2.5290
_cell_volume                     340.05(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Mercury70 '
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2574
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         187
_exptl_absorpt_coefficient_mu    9.202
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.692
_exptl_crystal_description       Prism
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.765
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.290
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_coef       0.130(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0244P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                318
_reflns_number_total             319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209276a_si_002_5.cif
_cod_data_source_block           CsCaCO3F
_cod_depositor_comments
;

2022-02-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C3 Ca3 Cs3 F3 O9'
_cod_original_formula_weight         756.00
_cod_original_formula_units_Z            1
_cod_database_code               4107202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cs1 Cs 0.27981(5) 1.0000 0.5000 0.0120(2) Uani 1 4 d S
Ca3 Ca 0.0000 0.6143(2) 1.0000 0.0080(4) Uani 1 4 d S
O1 O 0.0000 0.8619(7) -2.0000 0.0156(14) Uani 1 4 d S
O2 O -0.3118(6) 0.4816(5) 1.0000 0.0135(8) Uani 1 2 d S
F1 F 0.0000 0.6172(5) 1.5000 0.0168(10) Uani 1 4 d S
C1 C -0.3333 0.3333 1.0000 0.009(2) Uani 1 6 d S
C2 C 0.0000 1.0000 -2.0000 0.012(3) Uani 1 12 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cs1 O2 131.83(16) 2_675 9_556
O2 Cs1 O2 65.33(14) 2_675 9_557
O2 Cs1 O2 94.83(11) 9_556 9_557
O2 Cs1 O2 94.83(11) 2_675 2_674
O2 Cs1 O2 65.33(14) 9_556 2_674
O2 Cs1 O2 131.83(16) 9_557 2_674
O2 Cs1 F1 65.91(8) 2_675 3_564
O2 Cs1 F1 65.91(8) 9_556 3_564
O2 Cs1 F1 65.91(8) 9_557 3_564
O2 Cs1 F1 65.91(8) 2_674 3_564
O2 Cs1 F1 128.81(6) 2_675 1_554
O2 Cs1 F1 65.40(9) 9_556 1_554
O2 Cs1 F1 65.40(9) 9_557 1_554
O2 Cs1 F1 128.81(6) 2_674 1_554
F1 Cs1 F1 104.94(6) 3_564 1_554
O2 Cs1 F1 65.40(9) 2_675 2_674
O2 Cs1 F1 128.81(6) 9_556 2_674
O2 Cs1 F1 128.81(6) 9_557 2_674
O2 Cs1 F1 65.40(9) 2_674 2_674
F1 Cs1 F1 104.94(6) 3_564 2_674
F1 Cs1 F1 150.13(13) 1_554 2_674
O2 Cs1 O1 163.79(12) 2_675 1_557
O2 Cs1 O1 62.61(13) 9_556 1_557
O2 Cs1 O1 125.80(14) 9_557 1_557
O2 Cs1 O1 85.14(6) 2_674 1_557
F1 Cs1 O1 127.79(7) 3_564 1_557
F1 Cs1 O1 60.40(10) 1_554 1_557
F1 Cs1 O1 100.25(13) 2_674 1_557
O2 Cs1 O1 62.61(13) 2_675 2_678
O2 Cs1 O1 163.79(12) 9_556 2_678
O2 Cs1 O1 85.14(6) 9_557 2_678
O2 Cs1 O1 125.80(14) 2_674 2_678
F1 Cs1 O1 127.79(7) 3_564 2_678
F1 Cs1 O1 100.25(13) 1_554 2_678
F1 Cs1 O1 60.40(10) 2_674 2_678
O1 Cs1 O1 104.42(14) 1_557 2_678
O2 Cs1 O1 125.80(14) 2_675 2_677
O2 Cs1 O1 85.14(6) 9_556 2_677
O2 Cs1 O1 163.79(12) 9_557 2_677
O2 Cs1 O1 62.61(13) 2_674 2_677
F1 Cs1 O1 127.79(7) 3_564 2_677
F1 Cs1 O1 100.25(13) 1_554 2_677
F1 Cs1 O1 60.41(10) 2_674 2_677
O1 Cs1 O1 40.7(2) 1_557 2_677
O1 Cs1 O1 90.415(11) 2_678 2_677
O2 Cs1 O1 85.14(6) 2_675 1_558
O2 Cs1 O1 125.80(14) 9_556 1_558
O2 Cs1 O1 62.61(13) 9_557 1_558
O2 Cs1 O1 163.79(12) 2_674 1_558
F1 Cs1 O1 127.79(7) 3_564 1_558
F1 Cs1 O1 60.40(10) 1_554 1_558
F1 Cs1 O1 100.25(13) 2_674 1_558
O1 Cs1 O1 90.415(11) 1_557 1_558
O1 Cs1 O1 40.7(2) 2_678 1_558
O1 Cs1 O1 104.42(15) 2_677 1_558
O2 Cs1 C2 142.33(8) 2_675 1_557
O2 Cs1 C2 79.84(7) 9_556 1_557
O2 Cs1 C2 142.33(8) 9_557 1_557
O2 Cs1 C2 79.84(7) 2_674 1_557
F1 Cs1 C2 138.900(5) 3_564 1_557
F1 Cs1 C2 78.80(5) 1_554 1_557
F1 Cs1 C2 78.80(5) 2_674 1_557
O1 Cs1 C2 21.83(12) 1_557 1_557
O1 Cs1 C2 90.27(4) 2_678 1_557
O1 Cs1 C2 21.83(12) 2_677 1_557
O1 Cs1 C2 90.27(4) 1_558 1_557
F1 Ca3 F1 178.6(3) 1_554 .
F1 Ca3 O1 89.30(13) 1_554 1_558
F1 Ca3 O1 89.30(13) . 1_558
F1 Ca3 O2 90.52(10) 1_554 3_455
F1 Ca3 O2 90.52(10) . 3_455
O1 Ca3 O2 138.06(10) 1_558 3_455
F1 Ca3 O2 90.52(10) 1_554 8_667
F1 Ca3 O2 90.52(10) . 8_667
O1 Ca3 O2 138.06(10) 1_558 8_667
O2 Ca3 O2 83.9(2) 3_455 8_667
F1 Ca3 O2 89.940(12) 1_554 9_557
F1 Ca3 O2 89.940(12) . 9_557
O1 Ca3 O2 85.08(9) 1_558 9_557
O2 Ca3 O2 136.86(7) 3_455 9_557
O2 Ca3 O2 52.98(18) 8_667 9_557
F1 Ca3 O2 89.940(12) 1_554 .
F1 Ca3 O2 89.940(12) . .
O1 Ca3 O2 85.08(9) 1_558 .
O2 Ca3 O2 52.98(18) 3_455 .
O2 Ca3 O2 136.86(7) 8_667 .
O2 Ca3 O2 170.17(18) 9_557 .
F1 Ca3 C1 90.26(5) 1_554 7_567
F1 Ca3 C1 90.26(5) . 7_567
O1 Ca3 C1 111.59(3) 1_558 7_567
O2 Ca3 C1 110.35(12) 3_455 7_567
O2 Ca3 C1 26.47(9) 8_667 7_567
O2 Ca3 C1 26.51(9) 9_557 7_567
O2 Ca3 C1 163.32(10) . 7_567
F1 Ca3 C1 90.26(5) 1_554 .
F1 Ca3 C1 90.26(5) . .
O1 Ca3 C1 111.59(3) 1_558 .
O2 Ca3 C1 26.47(9) 3_455 .
O2 Ca3 C1 110.35(12) 8_667 .
O2 Ca3 C1 163.32(10) 9_557 .
O2 Ca3 C1 26.51(9) . .
C1 Ca3 C1 136.81(7) 7_567 .
F1 Ca3 Cs1 54.58(13) 1_554 2_665
F1 Ca3 Cs1 126.82(14) . 2_665
O1 Ca3 Cs1 143.877(17) 1_558 2_665
O2 Ca3 Cs1 53.07(7) 3_455 2_665
O2 Ca3 Cs1 53.07(7) 8_667 2_665
O2 Ca3 Cs1 93.97(7) 9_557 2_665
O2 Ca3 Cs1 93.97(7) . 2_665
C1 Ca3 Cs1 72.71(3) 7_567 2_665
C1 Ca3 Cs1 72.71(3) . 2_665
F1 Ca3 Cs1 126.82(13) 1_554 2_666
F1 Ca3 Cs1 54.58(13) . 2_666
O1 Ca3 Cs1 143.877(17) 1_558 2_666
O2 Ca3 Cs1 53.07(7) 3_455 2_666
O2 Ca3 Cs1 53.07(7) 8_667 2_666
O2 Ca3 Cs1 93.97(7) 9_557 2_666
O2 Ca3 Cs1 93.97(7) . 2_666
C1 Ca3 Cs1 72.71(3) 7_567 2_666
C1 Ca3 Cs1 72.71(3) . 2_666
Cs1 Ca3 Cs1 72.25(3) 2_665 2_666
F1 Ca3 Cs1 124.76(10) 1_554 1_556
F1 Ca3 Cs1 54.24(9) . 1_556
O1 Ca3 Cs1 54.44(2) 1_558 1_556
O2 Ca3 Cs1 144.649(17) 3_455 1_556
O2 Ca3 Cs1 92.83(8) 8_667 1_556
O2 Ca3 Cs1 51.62(6) 9_557 1_556
O2 Ca3 Cs1 121.41(7) . 1_556
C1 Ca3 Cs1 71.401(14) 7_567 1_556
C1 Ca3 Cs1 138.33(2) . 1_556
Cs1 Ca3 Cs1 144.10(2) 2_665 1_556
Cs1 Ca3 Cs1 97.432(10) 2_666 1_556
C2 O1 Ca3 180.0 . 1_552
C2 O1 Cs1 90.30(12) . 3_462
Ca3 O1 Cs1 89.70(12) 1_552 3_462
C2 O1 Cs1 90.30(12) . 1_553
Ca3 O1 Cs1 89.70(12) 1_552 1_553
Cs1 O1 Cs1 179.4(2) 3_462 1_553
C2 O1 Cs1 90.30(12) . 1_552
Ca3 O1 Cs1 89.70(12) 1_552 1_552
Cs1 O1 Cs1 89.582(11) 3_462 1_552
Cs1 O1 Cs1 90.415(11) 1_553 1_552
C2 O1 Cs1 90.30(12) . 3_463
Ca3 O1 Cs1 89.70(12) 1_552 3_463
Cs1 O1 Cs1 90.415(11) 3_462 3_463
Cs1 O1 Cs1 89.582(11) 1_553 3_463
Cs1 O1 Cs1 179.4(2) 1_552 3_463
C1 O2 Ca3 94.2(2) . 2_565
C1 O2 Ca3 92.8(2) . .
Ca3 O2 Ca3 172.98(17) 2_565 .
C1 O2 Cs1 132.58(5) . 3_466
Ca3 O2 Cs1 86.72(11) 2_565 3_466
Ca3 O2 Cs1 88.53(11) . 3_466
C1 O2 Cs1 132.58(5) . 3_465
Ca3 O2 Cs1 86.72(11) 2_565 3_465
Ca3 O2 Cs1 88.53(11) . 3_465
Cs1 O2 Cs1 94.83(11) 3_466 3_465
Ca3 F1 Ca3 178.6(3) 1_556 .
Ca3 F1 Cs1 89.30(13) 1_556 2_666
Ca3 F1 Cs1 89.30(13) . 2_666
Ca3 F1 Cs1 90.50(9) 1_556 1_556
Ca3 F1 Cs1 90.50(9) . 1_556
Cs1 F1 Cs1 135.06(6) 2_666 1_556
Ca3 F1 Cs1 90.50(9) 1_556 3_466
Ca3 F1 Cs1 90.50(9) . 3_466
Cs1 F1 Cs1 135.06(6) 2_666 3_466
Cs1 F1 Cs1 89.87(13) 1_556 3_466
O2 C1 O2 120.000(1) 3_455 2_565
O2 C1 O2 120.000(1) 3_455 .
O2 C1 O2 120.000(1) 2_565 .
O2 C1 Ca3 60.7(2) 3_455 3_455
O2 C1 Ca3 59.3(2) 2_565 3_455
O2 C1 Ca3 179.3(2) . 3_455
O2 C1 Ca3 59.3(2) 3_455 .
O2 C1 Ca3 179.3(2) 2_565 .
O2 C1 Ca3 60.7(2) . .
Ca3 C1 Ca3 120.0 3_455 .
O2 C1 Ca3 179.3(2) 3_455 2_565
O2 C1 Ca3 60.7(2) 2_565 2_565
O2 C1 Ca3 59.3(2) . 2_565
Ca3 C1 Ca3 120.000(1) 3_455 2_565
Ca3 C1 Ca3 120.0 . 2_565
O1 C2 O1 120.000(2) 3_465 2_675
O1 C2 O1 120.000(1) 3_465 .
O1 C2 O1 120.000(1) 2_675 .
O1 C2 Cs1 67.865(2) 3_465 3_462
O1 C2 Cs1 138.900(5) 2_675 3_462
O1 C2 Cs1 67.865(2) . 3_462
O1 C2 Cs1 138.900(5) 3_465 1_553
O1 C2 Cs1 67.865(2) 2_675 1_553
O1 C2 Cs1 67.865(2) . 1_553
Cs1 C2 Cs1 135.731(4) 3_462 1_553
O1 C2 Cs1 67.865(2) 3_465 2_673
O1 C2 Cs1 67.865(2) 2_675 2_673
O1 C2 Cs1 138.900(5) . 2_673
Cs1 C2 Cs1 135.731(4) 3_462 2_673
Cs1 C2 Cs1 81.477(8) 1_553 2_673
O1 C2 Cs1 67.865(2) 3_465 3_463
O1 C2 Cs1 138.900(5) 2_675 3_463
O1 C2 Cs1 67.865(2) . 3_463
Cs1 C2 Cs1 82.200(11) 3_462 3_463
Cs1 C2 Cs1 81.477(8) 1_553 3_463
Cs1 C2 Cs1 81.477(8) 2_673 3_463
O1 C2 Cs1 67.865(2) 3_465 2_672
O1 C2 Cs1 67.865(2) 2_675 2_672
O1 C2 Cs1 138.900(5) . 2_672
Cs1 C2 Cs1 81.477(8) 3_462 2_672
Cs1 C2 Cs1 135.731(4) 1_553 2_672
Cs1 C2 Cs1 82.200(11) 2_673 2_672
Cs1 C2 Cs1 135.731(4) 3_463 2_672
O1 C2 Cs1 138.900(5) 3_465 1_552
O1 C2 Cs1 67.865(2) 2_675 1_552
O1 C2 Cs1 67.865(2) . 1_552
Cs1 C2 Cs1 81.477(8) 3_462 1_552
Cs1 C2 Cs1 82.200(11) 1_553 1_552
Cs1 C2 Cs1 135.731(4) 2_673 1_552
Cs1 C2 Cs1 135.731(4) 3_463 1_552
Cs1 C2 Cs1 81.477(8) 2_672 1_552
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O2 3.083(3) 2_675
Cs1 O2 3.083(3) 9_556
Cs1 O2 3.083(3) 9_557
Cs1 O2 3.083(3) 2_674
Cs1 F1 3.138(5) 3_564
Cs1 F1 3.191(4) 1_554
Cs1 F1 3.191(4) 2_674
Cs1 O1 3.1987(3) 1_557
Cs1 O1 3.1987(3) 2_678
Cs1 O1 3.1987(3) 2_677
Cs1 O1 3.1987(3) 1_558
Cs1 C2 3.4531(4) 1_557
Ca3 F1 2.27017(16) 1_554
Ca3 F1 2.27017(17) .
Ca3 O1 2.303(6) 1_558
Ca3 O2 2.490(5) 3_455
Ca3 O2 2.490(4) 8_667
Ca3 O2 2.520(5) 9_557
Ca3 O2 2.520(4) .
Ca3 C1 2.8873(7) 7_567
Ca3 C1 2.8873(7) .
Ca3 Cs1 3.8506(16) 2_665
Ca3 Cs1 3.8506(16) 2_666
Ca3 Cs1 3.9317(11) 1_556
O1 C2 1.284(7) .
O1 Ca3 2.303(6) 1_552
O1 Cs1 3.1987(3) 3_462
O1 Cs1 3.1987(3) 1_553
O1 Cs1 3.1987(3) 1_552
O1 Cs1 3.1987(3) 3_463
O2 C1 1.290(4) .
O2 Ca3 2.490(4) 2_565
O2 Cs1 3.083(3) 3_466
O2 Cs1 3.083(3) 3_465
F1 Ca3 2.27017(16) 1_556
F1 Cs1 3.138(5) 2_666
F1 Cs1 3.191(4) 1_556
F1 Cs1 3.191(4) 3_466
C1 O2 1.290(4) 3_455
C1 O2 1.290(4) 2_565
C1 Ca3 2.8873(7) 3_455
C1 Ca3 2.8873(7) 2_565
C2 O1 1.284(7) 3_465
C2 O1 1.284(7) 2_675
C2 Cs1 3.4531(4) 3_462
C2 Cs1 3.4531(4) 1_553
C2 Cs1 3.4531(4) 2_673
C2 Cs1 3.4531(4) 3_463
C2 Cs1 3.4531(4) 2_672
C2 Cs1 3.4531(4) 1_552
