#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310163.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_4310163
loop_
_publ_author_name
'Zhong-Ming Sun'
'Sheng-Qing Xia'
'Yi-Zhi Huang'
'Li-Ming Wu'
'Jiang-Gao Mao'
_publ_section_title
;
Ca6Cu2Sn7: Novel 3D Open Framework with Unusual Sn4 Tetramers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9242
_journal_page_last               9246
_journal_paper_doi               10.1021/ic051164p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Ca6 Cu2 Sn7'
_chemical_formula_weight         1198.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.979(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.257(7)
_cell_length_b                   4.564(2)
_cell_length_c                   12.376(7)
_cell_measurement_temperature    293(2)
_cell_volume                     803.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaky Mercury CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3261
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    15.155
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    4.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.112
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       0.00116(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0254
_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)+(0.0325P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                955
_reflns_number_total             1105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051164psi20050712_094503.cif
_cod_data_source_block           Ca6Cu2Sn7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        803.3(7)
_cod_database_code               4310163
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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.13732(10) 0.5000 0.00313(11) 0.0107(3) Uani 1 2 d S . .
Ca2 Ca 0.46213(10) 0.0000 0.29938(11) 0.0106(3) Uani 1 2 d S . .
Ca3 Ca 0.19481(10) 0.0000 0.29313(12) 0.0120(3) Uani 1 2 d S . .
Cu1 Cu 0.33052(6) 0.5000 0.38882(7) 0.0133(2) Uani 1 2 d S . .
Sn1 Sn 0.31799(3) 0.5000 0.17556(4) 0.00925(14) Uani 1 2 d S . .
Sn2 Sn 0.51039(3) 0.5000 0.11806(4) 0.00948(14) Uani 1 2 d S . .
Sn3 Sn 0.15953(3) 0.5000 0.48156(4) 0.01037(14) Uani 1 2 d S . .
Sn4 Sn 0.5000 0.5000 0.5000 0.01435(19) Uani 1 4 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
_geom_angle_publ_flag
Sn1 Ca1 Sn1 105.24(4) . 7 ?
Sn1 Ca1 Sn1 105.24(4) . 7_565 ?
Sn1 Ca1 Sn1 88.48(5) 7 7_565 ?
Sn1 Ca1 Sn2 98.71(4) . 3_445 ?
Sn1 Ca1 Sn2 86.98(4) 7 3_445 ?
Sn1 Ca1 Sn2 155.97(5) 7_565 3_445 ?
Sn1 Ca1 Sn2 98.71(4) . 3_455 ?
Sn1 Ca1 Sn2 155.97(5) 7 3_455 ?
Sn1 Ca1 Sn2 86.98(4) 7_565 3_455 ?
Sn2 Ca1 Sn2 87.64(5) 3_445 3_455 ?
Sn1 Ca1 Sn2 137.41(2) . 7 ?
Sn1 Ca1 Sn2 51.27(3) 7 7 ?
Sn1 Ca1 Sn2 108.37(5) 7_565 7 ?
Sn2 Ca1 Sn2 51.76(3) 3_445 7 ?
Sn2 Ca1 Sn2 108.34(5) 3_455 7 ?
Sn1 Ca1 Sn2 137.41(2) . 7_565 ?
Sn1 Ca1 Sn2 108.37(5) 7 7_565 ?
Sn1 Ca1 Sn2 51.27(3) 7_565 7_565 ?
Sn2 Ca1 Sn2 108.34(5) 3_445 7_565 ?
Sn2 Ca1 Sn2 51.76(3) 3_455 7_565 ?
Sn2 Ca1 Sn2 84.80(5) 7 7_565 ?
Sn1 Ca1 Ca2 148.47(5) . 7 ?
Sn1 Ca1 Ca2 55.07(3) 7 7 ?
Sn1 Ca1 Ca2 55.07(3) 7_565 7 ?
Sn2 Ca1 Ca2 103.87(4) 3_445 7 ?
Sn2 Ca1 Ca2 103.87(4) 3_455 7 ?
Sn2 Ca1 Ca2 53.31(3) 7 7 ?
Sn2 Ca1 Ca2 53.31(3) 7_565 7 ?
Sn1 Ca1 Ca1 139.89(7) . 5_565 ?
Sn1 Ca1 Ca1 103.20(4) 7 5_565 ?
Sn1 Ca1 Ca1 103.20(4) 7_565 5_565 ?
Sn2 Ca1 Ca1 55.22(3) 3_445 5_565 ?
Sn2 Ca1 Ca1 55.22(3) 3_455 5_565 ?
Sn2 Ca1 Ca1 53.12(3) 7 5_565 ?
Sn2 Ca1 Ca1 53.12(3) 7_565 5_565 ?
Ca2 Ca1 Ca1 71.64(5) 7 5_565 ?
Sn1 Ca1 Ca1 53.11(4) . 7_565 ?
Sn1 Ca1 Ca1 101.14(6) 7 7_565 ?
Sn1 Ca1 Ca1 52.14(3) 7_565 7_565 ?
Sn2 Ca1 Ca1 151.77(6) 3_445 7_565 ?
Sn2 Ca1 Ca1 94.60(4) 3_455 7_565 ?
Sn2 Ca1 Ca1 149.74(7) 7 7_565 ?
Sn2 Ca1 Ca1 94.81(4) 7_565 7_565 ?
Ca2 Ca1 Ca1 102.88(5) 7 7_565 ?
Ca1 Ca1 Ca1 144.59(3) 5_565 7_565 ?
Sn1 Ca1 Ca1 53.11(4) . 7 ?
Sn1 Ca1 Ca1 52.14(3) 7 7 ?
Sn1 Ca1 Ca1 101.14(6) 7_565 7 ?
Sn2 Ca1 Ca1 94.60(4) 3_445 7 ?
Sn2 Ca1 Ca1 151.77(6) 3_455 7 ?
Sn2 Ca1 Ca1 94.81(4) 7 7 ?
Sn2 Ca1 Ca1 149.74(7) 7_565 7 ?
Ca2 Ca1 Ca1 102.88(5) 7 7 ?
Ca1 Ca1 Ca1 144.59(3) 5_565 7 ?
Ca1 Ca1 Ca1 70.66(6) 7_565 7 ?
Sn1 Ca1 Ca3 49.37(3) . 1_565 ?
Sn1 Ca1 Ca3 154.57(4) 7 1_565 ?
Sn1 Ca1 Ca3 99.20(4) 7_565 1_565 ?
Sn2 Ca1 Ca3 94.94(5) 3_445 1_565 ?
Sn2 Ca1 Ca3 49.34(3) 3_455 1_565 ?
Sn2 Ca1 Ca3 143.85(5) 7 1_565 ?
Sn2 Ca1 Ca3 95.11(4) 7_565 1_565 ?
Ca2 Ca1 Ca3 146.90(3) 7 1_565 ?
Ca1 Ca1 Ca3 98.61(5) 5_565 1_565 ?
Ca1 Ca1 Ca3 66.40(4) 7_565 1_565 ?
Ca1 Ca1 Ca3 102.46(5) 7 1_565 ?
Cu1 Ca2 Cu1 90.97(6) . 1_545 ?
Cu1 Ca2 Sn2 151.83(5) . 1_545 ?
Cu1 Ca2 Sn2 84.10(4) 1_545 1_545 ?
Cu1 Ca2 Sn2 84.10(4) . . ?
Cu1 Ca2 Sn2 151.83(5) 1_545 . ?
Sn2 Ca2 Sn2 87.29(5) 1_545 . ?
Cu1 Ca2 Sn3 50.59(3) . 7_556 ?
Cu1 Ca2 Sn3 50.59(3) 1_545 7_556 ?
Sn2 Ca2 Sn3 134.41(3) 1_545 7_556 ?
Sn2 Ca2 Sn3 134.41(3) . 7_556 ?
Cu1 Ca2 Sn1 106.66(6) . 1_545 ?
Cu1 Ca2 Sn1 47.18(3) 1_545 1_545 ?
Sn2 Ca2 Sn1 51.14(3) 1_545 1_545 ?
Sn2 Ca2 Sn1 107.94(5) . 1_545 ?
Sn3 Ca2 Sn1 91.99(4) 7_556 1_545 ?
Cu1 Ca2 Sn1 47.18(3) . . ?
Cu1 Ca2 Sn1 106.66(6) 1_545 . ?
Sn2 Ca2 Sn1 107.94(5) 1_545 . ?
Sn2 Ca2 Sn1 51.14(3) . . ?
Sn3 Ca2 Sn1 91.99(4) 7_556 . ?
Sn1 Ca2 Sn1 85.31(5) 1_545 . ?
Cu1 Ca2 Sn4 48.22(3) . . ?
Cu1 Ca2 Sn4 107.11(5) 1_545 . ?
Sn2 Ca2 Sn4 158.79(5) 1_545 . ?
Sn2 Ca2 Sn4 90.14(4) . . ?
Sn3 Ca2 Sn4 57.79(3) 7_556 . ?
Sn1 Ca2 Sn4 148.33(5) 1_545 . ?
Sn1 Ca2 Sn4 86.46(4) . . ?
Cu1 Ca2 Sn4 107.11(5) . 1_545 ?
Cu1 Ca2 Sn4 48.22(3) 1_545 1_545 ?
Sn2 Ca2 Sn4 90.14(4) 1_545 1_545 ?
Sn2 Ca2 Sn4 158.79(5) . 1_545 ?
Sn3 Ca2 Sn4 57.79(3) 7_556 1_545 ?
Sn1 Ca2 Sn4 86.46(4) 1_545 1_545 ?
Sn1 Ca2 Sn4 148.33(5) . 1_545 ?
Sn4 Ca2 Sn4 84.69(5) . 1_545 ?
Cu1 Ca2 Sn3 104.06(4) . 3_545 ?
Cu1 Ca2 Sn3 104.06(4) 1_545 3_545 ?
Sn2 Ca2 Sn3 104.04(4) 1_545 3_545 ?
Sn2 Ca2 Sn3 104.04(4) . 3_545 ?
Sn3 Ca2 Sn3 85.17(5) 7_556 3_545 ?
Sn1 Ca2 Sn3 137.30(2) 1_545 3_545 ?
Sn1 Ca2 Sn3 137.30(2) . 3_545 ?
Sn4 Ca2 Sn3 56.28(3) . 3_545 ?
Sn4 Ca2 Sn3 56.28(3) 1_545 3_545 ?
Cu1 Ca2 Ca3 52.90(3) . . ?
Cu1 Ca2 Ca3 52.90(3) 1_545 . ?
Sn2 Ca2 Ca3 103.97(4) 1_545 . ?
Sn2 Ca2 Ca3 103.97(4) . . ?
Sn3 Ca2 Ca3 55.75(4) 7_556 . ?
Sn1 Ca2 Ca3 54.01(3) 1_545 . ?
Sn1 Ca2 Ca3 54.01(3) . . ?
Sn4 Ca2 Ca3 97.08(4) . . ?
Sn4 Ca2 Ca3 97.08(4) 1_545 . ?
Sn3 Ca2 Ca3 140.92(5) 3_545 . ?
Cu1 Ca2 Ca1 98.56(4) . 7 ?
Cu1 Ca2 Ca1 98.56(4) 1_545 7 ?
Sn2 Ca2 Ca1 55.17(3) 1_545 7 ?
Sn2 Ca2 Ca1 55.17(3) . 7 ?
Sn3 Ca2 Ca1 127.36(6) 7_556 7 ?
Sn1 Ca2 Ca1 52.78(3) 1_545 7 ?
Sn1 Ca2 Ca1 52.78(3) . 7 ?
Sn4 Ca2 Ca1 136.92(3) . 7 ?
Sn4 Ca2 Ca1 136.92(3) 1_545 7 ?
Sn3 Ca2 Ca1 147.46(5) 3_545 7 ?
Ca3 Ca2 Ca1 71.61(4) . 7 ?
Cu1 Ca3 Cu1 92.17(6) . 1_545 ?
Cu1 Ca3 Sn1 109.57(6) . 1_545 ?
Cu1 Ca3 Sn1 48.16(4) 1_545 1_545 ?
Cu1 Ca3 Sn1 48.16(4) . . ?
Cu1 Ca3 Sn1 109.57(6) 1_545 . ?
Sn1 Ca3 Sn1 88.14(5) 1_545 . ?
Cu1 Ca3 Sn2 133.31(3) . 3_445 ?
Cu1 Ca3 Sn2 133.31(3) 1_545 3_445 ?
Sn1 Ca3 Sn2 97.81(4) 1_545 3_445 ?
Sn1 Ca3 Sn2 97.81(4) . 3_445 ?
Cu1 Ca3 Sn3 50.34(3) . . ?
Cu1 Ca3 Sn3 110.50(5) 1_545 . ?
Sn1 Ca3 Sn3 154.14(5) 1_545 . ?
Sn1 Ca3 Sn3 86.87(4) . . ?
Sn2 Ca3 Sn3 108.00(4) 3_445 . ?
Cu1 Ca3 Sn3 110.50(5) . 1_545 ?
Cu1 Ca3 Sn3 50.34(3) 1_545 1_545 ?
Sn1 Ca3 Sn3 86.87(4) 1_545 1_545 ?
Sn1 Ca3 Sn3 154.14(5) . 1_545 ?
Sn2 Ca3 Sn3 108.00(4) 3_445 1_545 ?
Sn3 Ca3 Sn3 86.65(6) . 1_545 ?
Cu1 Ca3 Sn3 50.45(3) . 7_556 ?
Cu1 Ca3 Sn3 50.45(3) 1_545 7_556 ?
Sn1 Ca3 Sn3 92.81(4) 1_545 7_556 ?
Sn1 Ca3 Sn3 92.81(4) . 7_556 ?
Sn2 Ca3 Sn3 165.18(6) 3_445 7_556 ?
Sn3 Ca3 Sn3 62.15(4) . 7_556 ?
Sn3 Ca3 Sn3 62.15(4) 1_545 7_556 ?
Cu1 Ca3 Ca2 53.68(3) . . ?
Cu1 Ca3 Ca2 53.68(3) 1_545 . ?
Sn1 Ca3 Ca2 56.15(3) 1_545 . ?
Sn1 Ca3 Ca2 56.15(3) . . ?
Sn2 Ca3 Ca2 140.08(6) 3_445 . ?
Sn3 Ca3 Ca2 100.70(3) . . ?
Sn3 Ca3 Ca2 100.70(3) 1_545 . ?
Sn3 Ca3 Ca2 54.74(4) 7_556 . ?
Cu1 Ca3 Ca2 151.96(5) . 3_445 ?
Cu1 Ca3 Ca2 93.85(4) 1_545 3_445 ?
Sn1 Ca3 Ca2 94.67(4) 1_545 3_445 ?
Sn1 Ca3 Ca2 150.31(5) . 3_445 ?
Sn2 Ca3 Ca2 52.51(4) 3_445 3_445 ?
Sn3 Ca3 Ca2 102.14(5) . 3_445 ?
Sn3 Ca3 Ca2 55.49(3) 1_545 3_445 ?
Sn3 Ca3 Ca2 116.50(5) 7_556 3_445 ?
Ca2 Ca3 Ca2 145.45(3) . 3_445 ?
Cu1 Ca3 Ca2 93.85(4) . 3_455 ?
Cu1 Ca3 Ca2 151.96(5) 1_545 3_455 ?
Sn1 Ca3 Ca2 150.31(5) 1_545 3_455 ?
Sn1 Ca3 Ca2 94.67(4) . 3_455 ?
Sn2 Ca3 Ca2 52.51(3) 3_445 3_455 ?
Sn3 Ca3 Ca2 55.49(3) . 3_455 ?
Sn3 Ca3 Ca2 102.14(5) 1_545 3_455 ?
Sn3 Ca3 Ca2 116.50(5) 7_556 3_455 ?
Ca2 Ca3 Ca2 145.45(3) . 3_455 ?
Ca2 Ca3 Ca2 68.95(5) 3_445 3_455 ?
Cu1 Ca3 Ca1 140.65(5) . 1_545 ?
Cu1 Ca3 Ca1 90.34(4) 1_545 1_545 ?
Sn1 Ca3 Ca1 48.33(3) 1_545 1_545 ?
Sn1 Ca3 Ca1 94.37(5) . 1_545 ?
Sn2 Ca3 Ca1 49.48(3) 3_445 1_545 ?
Sn3 Ca3 Ca1 157.44(4) . 1_545 ?
Sn3 Ca3 Ca1 101.10(4) 1_545 1_545 ?
Sn3 Ca3 Ca1 140.06(4) 7_556 1_545 ?
Ca2 Ca3 Ca1 98.63(4) . 1_545 ?
Ca2 Ca3 Ca1 66.72(3) 3_445 1_545 ?
Ca2 Ca3 Ca1 101.99(4) 3_455 1_545 ?
Sn1 Cu1 Sn4 120.50(4) . . ?
Sn1 Cu1 Sn3 114.56(4) . . ?
Sn4 Cu1 Sn3 124.94(5) . . ?
Sn1 Cu1 Sn3 125.04(3) . 7_566 ?
Sn4 Cu1 Sn3 72.44(2) . 7_566 ?
Sn3 Cu1 Sn3 76.84(3) . 7_566 ?
Sn1 Cu1 Sn3 125.04(3) . 7_556 ?
Sn4 Cu1 Sn3 72.44(2) . 7_556 ?
Sn3 Cu1 Sn3 76.84(3) . 7_556 ?
Sn3 Cu1 Sn3 109.91(5) 7_566 7_556 ?
Sn1 Cu1 Ca3 68.17(3) . . ?
Sn4 Cu1 Ca3 133.89(3) . . ?
Sn3 Cu1 Ca3 67.79(4) . . ?
Sn3 Cu1 Ca3 144.12(5) 7_566 . ?
Sn3 Cu1 Ca3 68.33(4) 7_556 . ?
Sn1 Cu1 Ca3 68.17(3) . 1_565 ?
Sn4 Cu1 Ca3 133.89(3) . 1_565 ?
Sn3 Cu1 Ca3 67.79(4) . 1_565 ?
Sn3 Cu1 Ca3 68.33(4) 7_566 1_565 ?
Sn3 Cu1 Ca3 144.12(5) 7_556 1_565 ?
Ca3 Cu1 Ca3 92.17(6) . 1_565 ?
Sn1 Cu1 Ca2 69.75(3) . 1_565 ?
Sn4 Cu1 Ca2 69.53(4) . 1_565 ?
Sn3 Cu1 Ca2 134.30(3) . 1_565 ?
Sn3 Cu1 Ca2 66.90(4) 7_566 1_565 ?
Sn3 Cu1 Ca2 140.82(4) 7_556 1_565 ?
Ca3 Cu1 Ca2 137.89(5) . 1_565 ?
Ca3 Cu1 Ca2 73.42(5) 1_565 1_565 ?
Sn1 Cu1 Ca2 69.75(3) . . ?
Sn4 Cu1 Ca2 69.53(4) . . ?
Sn3 Cu1 Ca2 134.30(3) . . ?
Sn3 Cu1 Ca2 140.82(4) 7_566 . ?
Sn3 Cu1 Ca2 66.90(4) 7_556 . ?
Ca3 Cu1 Ca2 73.42(5) . . ?
Ca3 Cu1 Ca2 137.89(5) 1_565 . ?
Ca2 Cu1 Ca2 90.97(6) 1_565 . ?
Cu1 Sn1 Sn2 104.36(3) . . ?
Cu1 Sn1 Ca1 131.15(4) . . ?
Sn2 Sn1 Ca1 124.49(5) . . ?
Cu1 Sn1 Ca1 132.44(3) . 7 ?
Sn2 Sn1 Ca1 66.40(3) . 7 ?
Ca1 Sn1 Ca1 74.76(4) . 7 ?
Cu1 Sn1 Ca1 132.44(3) . 7_565 ?
Sn2 Sn1 Ca1 66.40(3) . 7_565 ?
Ca1 Sn1 Ca1 74.76(4) . 7_565 ?
Ca1 Sn1 Ca1 88.48(5) 7 7_565 ?
Cu1 Sn1 Ca3 63.68(3) . . ?
Sn2 Sn1 Ca3 131.12(3) . . ?
Ca1 Sn1 Ca3 82.30(4) . . ?
Ca1 Sn1 Ca3 87.13(4) 7 . ?
Ca1 Sn1 Ca3 156.99(4) 7_565 . ?
Cu1 Sn1 Ca3 63.68(3) . 1_565 ?
Sn2 Sn1 Ca3 131.12(3) . 1_565 ?
Ca1 Sn1 Ca3 82.30(4) . 1_565 ?
Ca1 Sn1 Ca3 156.99(4) 7 1_565 ?
Ca1 Sn1 Ca3 87.13(4) 7_565 1_565 ?
Ca3 Sn1 Ca3 88.14(5) . 1_565 ?
Cu1 Sn1 Ca2 63.07(3) . 1_565 ?
Sn2 Sn1 Ca2 63.32(3) . 1_565 ?
Ca1 Sn1 Ca2 137.25(2) . 1_565 ?
Ca1 Sn1 Ca2 129.72(4) 7 1_565 ?
Ca1 Sn1 Ca2 72.16(4) 7_565 1_565 ?
Ca3 Sn1 Ca2 126.73(5) . 1_565 ?
Ca3 Sn1 Ca2 69.84(5) 1_565 1_565 ?
Cu1 Sn1 Ca2 63.07(3) . . ?
Sn2 Sn1 Ca2 63.32(3) . . ?
Ca1 Sn1 Ca2 137.25(2) . . ?
Ca1 Sn1 Ca2 72.16(4) 7 . ?
Ca1 Sn1 Ca2 129.72(4) 7_565 . ?
Ca3 Sn1 Ca2 69.84(5) . . ?
Ca3 Sn1 Ca2 126.73(5) 1_565 . ?
Ca2 Sn1 Ca2 85.31(5) 1_565 . ?
Sn1 Sn2 Sn2 102.43(3) . 5_665 ?
Sn1 Sn2 Ca3 124.65(5) . 3 ?
Sn2 Sn2 Ca3 132.92(4) 5_665 3 ?
Sn1 Sn2 Ca1 131.85(3) . 3 ?
Sn2 Sn2 Ca1 65.69(3) 5_665 3 ?
Ca3 Sn2 Ca1 81.17(4) 3 3 ?
Sn1 Sn2 Ca1 131.85(3) . 3_545 ?
Sn2 Sn2 Ca1 65.69(3) 5_665 3_545 ?
Ca3 Sn2 Ca1 81.17(4) 3 3_545 ?
Ca1 Sn2 Ca1 87.64(5) 3 3_545 ?
Sn1 Sn2 Ca2 65.53(3) . . ?
Sn2 Sn2 Ca2 131.96(3) 5_665 . ?
Ca3 Sn2 Ca2 75.37(4) 3 . ?
Ca1 Sn2 Ca2 156.52(4) 3 . ?
Ca1 Sn2 Ca2 87.79(4) 3_545 . ?
Sn1 Sn2 Ca2 65.53(3) . 1_565 ?
Sn2 Sn2 Ca2 131.96(3) 5_665 1_565 ?
Ca3 Sn2 Ca2 75.37(4) 3 1_565 ?
Ca1 Sn2 Ca2 87.79(4) 3 1_565 ?
Ca1 Sn2 Ca2 156.52(4) 3_545 1_565 ?
Ca2 Sn2 Ca2 87.29(5) . 1_565 ?
Sn1 Sn2 Ca1 62.33(3) . 7 ?
Sn2 Sn2 Ca1 62.56(3) 5_665 7 ?
Ca3 Sn2 Ca1 137.42(2) 3 7 ?
Ca1 Sn2 Ca1 128.25(4) 3 7 ?
Ca1 Sn2 Ca1 71.66(5) 3_545 7 ?
Ca2 Sn2 Ca1 71.52(4) . 7 ?
Ca2 Sn2 Ca1 127.86(4) 1_565 7 ?
Sn1 Sn2 Ca1 62.33(3) . 7_565 ?
Sn2 Sn2 Ca1 62.56(3) 5_665 7_565 ?
Ca3 Sn2 Ca1 137.42(2) 3 7_565 ?
Ca1 Sn2 Ca1 71.66(5) 3 7_565 ?
Ca1 Sn2 Ca1 128.25(3) 3_545 7_565 ?
Ca2 Sn2 Ca1 127.86(4) . 7_565 ?
Ca2 Sn2 Ca1 71.52(4) 1_565 7_565 ?
Ca1 Sn2 Ca1 84.80(5) 7 7_565 ?
Cu1 Sn3 Cu1 103.16(3) . 7_566 ?
Cu1 Sn3 Cu1 103.16(3) . 7_556 ?
Cu1 Sn3 Cu1 109.91(5) 7_566 7_556 ?
Cu1 Sn3 Sn4 132.25(2) . 3_445 ?
Cu1 Sn3 Sn4 122.95(3) 7_566 3_445 ?
Cu1 Sn3 Sn4 52.48(3) 7_556 3_445 ?
Cu1 Sn3 Sn4 132.25(2) . 3_455 ?
Cu1 Sn3 Sn4 52.48(3) 7_566 3_455 ?
Cu1 Sn3 Sn4 122.95(3) 7_556 3_455 ?
Sn4 Sn3 Sn4 89.51(4) 3_445 3_455 ?
Cu1 Sn3 Ca2 149.87(3) . 7_556 ?
Cu1 Sn3 Ca2 62.51(3) 7_566 7_556 ?
Cu1 Sn3 Ca2 62.51(3) 7_556 7_556 ?
Sn4 Sn3 Ca2 62.18(2) 3_445 7_556 ?
Sn4 Sn3 Ca2 62.18(2) 3_455 7_556 ?
Cu1 Sn3 Ca3 61.87(3) . . ?
Cu1 Sn3 Ca3 163.97(3) 7_566 . ?
Cu1 Sn3 Ca3 80.66(5) 7_556 . ?
Sn4 Sn3 Ca3 72.98(3) 3_445 . ?
Sn4 Sn3 Ca3 132.33(3) 3_455 . ?
Ca2 Sn3 Ca3 133.31(3) 7_556 . ?
Cu1 Sn3 Ca3 61.87(3) . 1_565 ?
Cu1 Sn3 Ca3 80.66(5) 7_566 1_565 ?
Cu1 Sn3 Ca3 163.97(3) 7_556 1_565 ?
Sn4 Sn3 Ca3 132.33(3) 3_445 1_565 ?
Sn4 Sn3 Ca3 72.98(3) 3_455 1_565 ?
Ca2 Sn3 Ca3 133.31(3) 7_556 1_565 ?
Ca3 Sn3 Ca3 86.65(6) . 1_565 ?
Cu1 Sn3 Ca3 80.36(5) . 7_556 ?
Cu1 Sn3 Ca3 61.21(3) 7_566 7_556 ?
Cu1 Sn3 Ca3 61.21(3) 7_556 7_556 ?
Sn4 Sn3 Ca3 109.75(3) 3_445 7_556 ?
Sn4 Sn3 Ca3 109.75(3) 3_455 7_556 ?
Ca2 Sn3 Ca3 69.51(6) 7_556 7_556 ?
Ca3 Sn3 Ca3 117.85(4) . 7_556 ?
Ca3 Sn3 Ca3 117.85(4) 1_565 7_556 ?
Cu1 Sn3 Ca2 115.31(5) . 3_455 ?
Cu1 Sn3 Ca2 112.29(3) 7_566 3_455 ?
Cu1 Sn3 Ca2 112.29(3) 7_556 3_455 ?
Sn4 Sn3 Ca2 60.39(3) 3_445 3_455 ?
Sn4 Sn3 Ca2 60.39(3) 3_455 3_455 ?
Ca2 Sn3 Ca2 94.83(5) 7_556 3_455 ?
Ca3 Sn3 Ca2 72.59(4) . 3_455 ?
Ca3 Sn3 Ca2 72.59(4) 1_565 3_455 ?
Ca3 Sn3 Ca2 164.34(4) 7_556 3_455 ?
Cu1 Sn4 Cu1 180.00(3) . 5_666 ?
Cu1 Sn4 Sn3 124.92(3) . 3 ?
Cu1 Sn4 Sn3 55.08(3) 5_666 3 ?
Cu1 Sn4 Sn3 124.92(3) . 3_545 ?
Cu1 Sn4 Sn3 55.08(3) 5_666 3_545 ?
Sn3 Sn4 Sn3 89.51(4) 3 3_545 ?
Cu1 Sn4 Sn3 55.08(3) . 7_556 ?
Cu1 Sn4 Sn3 124.92(3) 5_666 7_556 ?
Sn3 Sn4 Sn3 180.000(12) 3 7_556 ?
Sn3 Sn4 Sn3 90.49(4) 3_545 7_556 ?
Cu1 Sn4 Sn3 55.08(3) . 7_566 ?
Cu1 Sn4 Sn3 124.92(3) 5_666 7_566 ?
Sn3 Sn4 Sn3 90.49(4) 3 7_566 ?
Sn3 Sn4 Sn3 180.0 3_545 7_566 ?
Sn3 Sn4 Sn3 89.51(4) 7_556 7_566 ?
Cu1 Sn4 Ca2 62.25(3) . . ?
Cu1 Sn4 Ca2 117.75(3) 5_666 . ?
Sn3 Sn4 Ca2 119.97(3) 3 . ?
Sn3 Sn4 Ca2 63.33(3) 3_545 . ?
Sn3 Sn4 Ca2 60.03(3) 7_556 . ?
Sn3 Sn4 Ca2 116.67(3) 7_566 . ?
Cu1 Sn4 Ca2 62.25(3) . 1_565 ?
Cu1 Sn4 Ca2 117.75(3) 5_666 1_565 ?
Sn3 Sn4 Ca2 63.33(3) 3 1_565 ?
Sn3 Sn4 Ca2 119.97(3) 3_545 1_565 ?
Sn3 Sn4 Ca2 116.67(3) 7_556 1_565 ?
Sn3 Sn4 Ca2 60.03(3) 7_566 1_565 ?
Ca2 Sn4 Ca2 84.69(5) . 1_565 ?
Cu1 Sn4 Ca2 117.75(3) . 5_666 ?
Cu1 Sn4 Ca2 62.25(3) 5_666 5_666 ?
Sn3 Sn4 Ca2 60.03(3) 3 5_666 ?
Sn3 Sn4 Ca2 116.67(3) 3_545 5_666 ?
Sn3 Sn4 Ca2 119.97(3) 7_556 5_666 ?
Sn3 Sn4 Ca2 63.33(3) 7_566 5_666 ?
Ca2 Sn4 Ca2 180.00(3) . 5_666 ?
Ca2 Sn4 Ca2 95.31(5) 1_565 5_666 ?
Cu1 Sn4 Ca2 117.75(3) . 5_656 ?
Cu1 Sn4 Ca2 62.25(3) 5_666 5_656 ?
Sn3 Sn4 Ca2 116.67(3) 3 5_656 ?
Sn3 Sn4 Ca2 60.03(3) 3_545 5_656 ?
Sn3 Sn4 Ca2 63.33(3) 7_556 5_656 ?
Sn3 Sn4 Ca2 119.97(3) 7_566 5_656 ?
Ca2 Sn4 Ca2 95.31(5) . 5_656 ?
Ca2 Sn4 Ca2 180.0 1_565 5_656 ?
Ca2 Sn4 Ca2 84.69(5) 5_666 5_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 Sn1 3.2290(19) . ?
Ca1 Sn1 3.2709(16) 7 ?
Ca1 Sn1 3.2709(16) 7_565 ?
Ca1 Sn2 3.2958(15) 3_445 ?
Ca1 Sn2 3.2958(15) 3_455 ?
Ca1 Sn2 3.3842(15) 7 ?
Ca1 Sn2 3.3842(15) 7_565 ?
Ca1 Ca2 3.910(3) 7 ?
Ca1 Ca1 3.911(3) 5_565 ?
Ca1 Ca1 3.946(3) 7_565 ?
Ca1 Ca1 3.946(3) 7 ?
Ca1 Ca3 4.284(2) 1_565 ?
Ca2 Cu1 3.2002(16) . ?
Ca2 Cu1 3.2002(16) 1_545 ?
Ca2 Sn2 3.3061(16) 1_545 ?
Ca2 Sn2 3.3061(16) . ?
Ca2 Sn3 3.318(2) 7_556 ?
Ca2 Sn1 3.3677(15) 1_545 ?
Ca2 Sn1 3.3677(15) . ?
Ca2 Sn4 3.3878(16) . ?
Ca2 Sn4 3.3878(16) 1_545 ?
Ca2 Sn3 3.482(2) 3_545 ?
Ca2 Ca3 3.807(3) . ?
Ca2 Ca1 3.910(3) 7 ?
Ca3 Cu1 3.1679(15) . ?
Ca3 Cu1 3.1679(15) 1_545 ?
Ca3 Sn1 3.2808(16) 1_545 ?
Ca3 Sn1 3.2808(15) . ?
Ca3 Sn2 3.2888(19) 3_445 ?
Ca3 Sn3 3.3258(16) . ?
Ca3 Sn3 3.3258(16) 1_545 ?
Ca3 Sn3 3.359(2) 7_556 ?
Ca3 Ca2 4.032(2) 3_445 ?
Ca3 Ca2 4.032(2) 3_455 ?
Ca3 Ca1 4.284(2) 1_545 ?
Cu1 Sn1 2.6329(17) . ?
Cu1 Sn4 2.6963(14) . ?
Cu1 Sn3 2.7655(16) . ?
Cu1 Sn3 2.7873(12) 7_566 ?
Cu1 Sn3 2.7873(12) 7_556 ?
Cu1 Ca3 3.1679(15) 1_565 ?
Cu1 Ca2 3.2002(16) 1_565 ?
Sn1 Sn2 2.8812(16) . ?
Sn1 Ca1 3.2709(16) 7 ?
Sn1 Ca1 3.2709(16) 7_565 ?
Sn1 Ca3 3.2808(15) 1_565 ?
Sn1 Ca2 3.3677(15) 1_565 ?
Sn2 Sn2 2.9166(18) 5_665 ?
Sn2 Ca3 3.2888(19) 3 ?
Sn2 Ca1 3.2958(15) 3 ?
Sn2 Ca1 3.2958(15) 3_545 ?
Sn2 Ca2 3.3061(16) 1_565 ?
Sn2 Ca1 3.3842(15) 7 ?
Sn2 Ca1 3.3842(15) 7_565 ?
Sn3 Cu1 2.7873(12) 7_566 ?
Sn3 Cu1 2.7873(12) 7_556 ?
Sn3 Sn4 3.2411(12) 3_445 ?
Sn3 Sn4 3.2411(12) 3_455 ?
Sn3 Ca2 3.318(2) 7_556 ?
Sn3 Ca3 3.3258(17) 1_565 ?
Sn3 Ca3 3.359(2) 7_556 ?
Sn3 Ca2 3.482(2) 3_455 ?
Sn4 Cu1 2.6963(14) 5_666 ?
Sn4 Sn3 3.2411(12) 3 ?
Sn4 Sn3 3.2411(12) 3_545 ?
Sn4 Sn3 3.2411(12) 7_556 ?
Sn4 Sn3 3.2411(12) 7_566 ?
Sn4 Ca2 3.3878(16) 1_565 ?
Sn4 Ca2 3.3878(16) 5_666 ?
Sn4 Ca2 3.3878(16) 5_656 ?
