# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

 
data_ycu3295n
 
_audit_creation_method            SHELXL-2013

#===============================================================================
# 1. SUBMISSION DETAILS
_publ_contact_author_name      'Prof. Dr. Jin-Xiao Mi'
_publ_contact_author_address
;
Engineering, College of Materials, 
Xiamen University, Xiamen 361005, 
Fujian Province, 
People��s Republic of China
;
_publ_contact_author_phone     ' '
_publ_contact_author_fax       ' '
_publ_contact_author_email     'jxmi@xmu.edu.cn'
_publ_requested_journal         ?
_publ_requested_category        ?
_publ_requested_coeditor_name   ?
_publ_contact_letter
;
May. 6, 2016

Please consider this CIF submission for publication in Acta
Crystallographica Section C. All authors have seen and approved this
submission. The authors acknowledge the conditions of publication.

The CIF has passed the enCIFer(V1.1) checking.

Jin-Xiao MI
;
#=============================================================================== 

_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Cl3 Cu3 H6 O6 Y' 
_chemical_formula_weight          487.93

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 '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'
 'Y'  'Y'  -2.7962   3.5667
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            164
_space_group_name_H-M_alt         'P -3 m 1'
_space_group_name_Hall            '-P 3 2"'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'y, x, -z'
 'x-y, -y, -z'
 '-x, -x+y, -z'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 
_cell_length_a                    6.7490(9)
_cell_length_b                    6.7490(9)
_cell_length_c                    5.6244(11)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      221.86(7)
_cell_formula_units_Z             1
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used     1391 
_cell_measurement_theta_min       3.486 
_cell_measurement_theta_max       28.623 
 
_exptl_crystal_description        'prism' 
_exptl_crystal_colour             'colorless' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     3.652          
_exptl_crystal_F_000              231
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.130
_exptl_crystal_size_min           0.130
_exptl_absorpt_coefficient_mu     14.456
_shelx_estimated_absorpt_T_min    0.160
_shelx_estimated_absorpt_T_max    0.255
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.562 
_exptl_absorpt_correction_T_max   0.766 
_exptl_absorpt_process_details    'SMART (Bruker, 2001)'
 
_exptl_special_details
;
  Bruker SAINT(2012) 
;
 
_diffrn_ambient_temperature       295(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?                       
_diffrn_measurement_device_type   
"Bruker APEX II area detector CCD diffractometer" 
_diffrn_measurement_method        
'1265 images,φ=0, 90, 180 degree, and Δω=0.3 degree, χ= 54.74 degree'  
_diffrn_detector_area_resol_mean  .
_diffrn_standards_number          0
_diffrn_standards_interval_count  .
_diffrn_standards_interval_time   .
_diffrn_standards_decay_%         . 
_diffrn_reflns_number             1391
_diffrn_reflns_av_unetI/netI      0.0310
_diffrn_reflns_av_R_equivalents   0.0580
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        4
_diffrn_reflns_theta_min          3.486
_diffrn_reflns_theta_max          28.623
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.967
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    0.967
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   0.967
_diffrn_reflns_point_group_measured_fraction_full  0.994
_reflns_number_total              234
_reflns_number_gt                 213
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'SMART (Bruker, 2001)'
_computing_cell_refinement        'SAINT (Bruker, 2001)'
_computing_data_reduction         'SAINT (Bruker, 2001)'
_computing_structure_solution     'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2012)'
_computing_publication_material   'SHELXL-2013 (Sheldrick, 2013)'
 
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0334P)²+0.4021P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.026(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          234
_refine_ls_number_parameters      24
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0280
_refine_ls_R_factor_gt            0.0265
_refine_ls_wR_factor_ref          0.0691
_refine_ls_wR_factor_gt           0.0683
_refine_ls_goodness_of_fit_ref    1.079
_refine_ls_restrained_S_all       1.076
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Y11 Y 0.0000 0.0000 0.5000 0.0159(8) Uani 0.915(12) 12 d S T P . .
Y12 Y 0.0000 0.0000 0.379(9) 0.0159(8) Uani 0.042(6) 6 d S T P . .
Cu1 Cu 0.5000 0.5000 0.5000 0.0125(3) Uani 1 4 d S T P . .
Cl1 Cl 0.3333 0.6667 0.8604(3) 0.0213(5) Uani 1 6 d S T P . .
Cl2 Cl 0.0000 0.0000 0.0000 0.0222(6) Uani 1 12 d S T P . .
O1 O 0.1899(3) 0.3798(5) 0.3659(5) 0.0140(6) Uani 1 2 d DS T P . .
H1 H 0.192(5) 0.384(9) 0.221(4) 0.026(16) Uiso 1 2 d DS . P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Y11 Y12 0.68(5) 7_556 ?
Y11 Y12 0.68(5) . ?
Y11 O1 2.345(3) 8_556 ?
Y11 O1 2.345(3) 2 ?
Y11 O1 2.345(3) 7_556 ?
Y11 O1 2.345(3) 9_556 ?
Y11 O1 2.345(3) 3 ?
Y11 O1 2.345(3) . ?
Y11 Cl2 2.8122(5) . ?
Y11 Cl2 2.8122(5) 1_556 ?
Y11 Cu1 3.3745(5) 1_445 ?
Y11 Cu1 3.3745(5) . ?
Y12 Y12 1.36(10) 7_556 ?
Y12 Cl2 2.13(5) . ?
Y12 O1 2.221(3) . ?
Y12 O1 2.221(3) 2 ?
Y12 O1 2.221(3) 3 ?
Y12 O1 2.64(3) 8_556 ?
Y12 O1 2.64(3) 9_556 ?
Y12 O1 2.64(3) 7_556 ?
Y12 Cu1 3.442(10) . ?
Y12 Cu1 3.442(10) 1_445 ?
Y12 Cu1 3.442(10) 2_655 ?
Y12 H1 2.41(5) . ?
Cu1 O1 1.9771(15) 8_556 ?
Cu1 O1 1.9771(15) 2_665 ?
Cu1 O1 1.9771(15) . ?
Cu1 O1 1.9771(15) 7_666 ?
Cu1 Y11 3.3745(5) 1_665 ?
Cu1 Y12 3.442(10) 7_666 ?
Cu1 Y12 3.442(10) 1_665 ?
Cu1 Y12 3.442(10) 7_556 ?
Cl2 Y12 2.13(5) 7 ?
Cl2 Y11 2.8122(5) 1_554 ?
O1 Cu1 1.9771(15) 3_565 ?
O1 Y12 2.64(3) 7_556 ?
O1 H1 0.82(2) . ?
 
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
Y12 Y11 Y12 180.000(10) 7_556 . ?
Y12 Y11 O1 71.24(7) 7_556 8_556 ?
Y12 Y11 O1 108.76(7) . 8_556 ?
Y12 Y11 O1 108.76(7) 7_556 2 ?
Y12 Y11 O1 71.24(7) . 2 ?
O1 Y11 O1 180.0 8_556 2 ?
Y12 Y11 O1 71.24(7) 7_556 7_556 ?
Y12 Y11 O1 108.76(7) . 7_556 ?
O1 Y11 O1 110.17(7) 8_556 7_556 ?
O1 Y11 O1 69.83(7) 2 7_556 ?
Y12 Y11 O1 71.24(7) 7_556 9_556 ?
Y12 Y11 O1 108.76(7) . 9_556 ?
O1 Y11 O1 110.17(7) 8_556 9_556 ?
O1 Y11 O1 69.83(7) 2 9_556 ?
O1 Y11 O1 110.17(7) 7_556 9_556 ?
Y12 Y11 O1 108.76(7) 7_556 3 ?
Y12 Y11 O1 71.24(7) . 3 ?
O1 Y11 O1 69.83(7) 8_556 3 ?
O1 Y11 O1 110.17(7) 2 3 ?
O1 Y11 O1 69.83(7) 7_556 3 ?
O1 Y11 O1 180.0 9_556 3 ?
Y12 Y11 O1 108.76(7) 7_556 . ?
Y12 Y11 O1 71.24(7) . . ?
O1 Y11 O1 69.83(7) 8_556 . ?
O1 Y11 O1 110.17(7) 2 . ?
O1 Y11 O1 180.0 7_556 . ?
O1 Y11 O1 69.83(7) 9_556 . ?
O1 Y11 O1 110.17(7) 3 . ?
Y12 Y11 Cl2 180.000(17) 7_556 . ?
Y12 Y11 Cl2 0.000(11) . . ?
O1 Y11 Cl2 108.76(7) 8_556 . ?
O1 Y11 Cl2 71.24(7) 2 . ?
O1 Y11 Cl2 108.76(7) 7_556 . ?
O1 Y11 Cl2 108.76(7) 9_556 . ?
O1 Y11 Cl2 71.24(7) 3 . ?
O1 Y11 Cl2 71.24(7) . . ?
Y12 Y11 Cl2 0.000(17) 7_556 1_556 ?
Y12 Y11 Cl2 180.000(10) . 1_556 ?
O1 Y11 Cl2 71.24(7) 8_556 1_556 ?
O1 Y11 Cl2 108.76(7) 2 1_556 ?
O1 Y11 Cl2 71.24(7) 7_556 1_556 ?
O1 Y11 Cl2 71.24(7) 9_556 1_556 ?
O1 Y11 Cl2 108.76(7) 3 1_556 ?
O1 Y11 Cl2 108.76(7) . 1_556 ?
Cl2 Y11 Cl2 180.0 . 1_556 ?
Y12 Y11 Cu1 90.000(14) 7_556 1_445 ?
Y12 Y11 Cu1 90.000(14) . 1_445 ?
O1 Y11 Cu1 145.09(3) 8_556 1_445 ?
O1 Y11 Cu1 34.91(3) 2 1_445 ?
O1 Y11 Cu1 34.92(3) 7_556 1_445 ?
O1 Y11 Cu1 90.0 9_556 1_445 ?
O1 Y11 Cu1 90.0 3 1_445 ?
O1 Y11 Cu1 145.08(3) . 1_445 ?
Cl2 Y11 Cu1 90.0 . 1_445 ?
Cl2 Y11 Cu1 90.0 1_556 1_445 ?
Y12 Y11 Cu1 90.000(14) 7_556 . ?
Y12 Y11 Cu1 90.000(14) . . ?
O1 Y11 Cu1 34.91(3) 8_556 . ?
O1 Y11 Cu1 145.09(3) 2 . ?
O1 Y11 Cu1 145.08(3) 7_556 . ?
O1 Y11 Cu1 90.0 9_556 . ?
O1 Y11 Cu1 90.0 3 . ?
O1 Y11 Cu1 34.92(3) . . ?
Cl2 Y11 Cu1 90.0 . . ?
Cl2 Y11 Cu1 90.0 1_556 . ?
Cu1 Y11 Cu1 180.0 1_445 . ?
Y11 Y12 Y12 0.000(5) . 7_556 ?
Y11 Y12 Cl2 180.0 . . ?
Y12 Y12 Cl2 180.0 7_556 . ?
Y11 Y12 O1 91.9(13) . . ?
Y12 Y12 O1 91.9(13) 7_556 . ?
Cl2 Y12 O1 88.1(13) . . ?
Y11 Y12 O1 91.9(13) . 2 ?
Y12 Y12 O1 91.9(13) 7_556 2 ?
Cl2 Y12 O1 88.1(13) . 2 ?
O1 Y12 O1 119.89(15) . 2 ?
Y11 Y12 O1 91.9(13) . 3 ?
Y12 Y12 O1 91.9(13) 7_556 3 ?
Cl2 Y12 O1 88.1(13) . 3 ?
O1 Y12 O1 119.89(15) . 3 ?
O1 Y12 O1 119.89(15) 2 3 ?
Y11 Y12 O1 57.1(9) . 8_556 ?
Y12 Y12 O1 57.1(9) 7_556 8_556 ?
Cl2 Y12 O1 122.9(9) . 8_556 ?
O1 Y12 O1 66.3(5) . 8_556 ?
O1 Y12 O1 149(2) 2 8_556 ?
O1 Y12 O1 66.3(5) 3 8_556 ?
Y11 Y12 O1 57.1(9) . 9_556 ?
Y12 Y12 O1 57.1(9) 7_556 9_556 ?
Cl2 Y12 O1 122.9(9) . 9_556 ?
O1 Y12 O1 66.3(5) . 9_556 ?
O1 Y12 O1 66.3(5) 2 9_556 ?
O1 Y12 O1 149(2) 3 9_556 ?
O1 Y12 O1 93.4(12) 8_556 9_556 ?
Y11 Y12 O1 57.1(9) . 7_556 ?
Y12 Y12 O1 57.1(9) 7_556 7_556 ?
Cl2 Y12 O1 122.9(9) . 7_556 ?
O1 Y12 O1 149(2) . 7_556 ?
O1 Y12 O1 66.3(5) 2 7_556 ?
O1 Y12 O1 66.3(5) 3 7_556 ?
O1 Y12 O1 93.4(12) 8_556 7_556 ?
O1 Y12 O1 93.4(12) 9_556 7_556 ?
Y11 Y12 Cu1 78.6(8) . . ?
Y12 Y12 Cu1 78.6(8) 7_556 . ?
Cl2 Y12 Cu1 101.4(8) . . ?
O1 Y12 Cu1 32.7(2) . . ?
O1 Y12 Cu1 148.8(6) 2 . ?
O1 Y12 Cu1 90.4(2) 3 . ?
O1 Y12 Cu1 34.89(9) 8_556 . ?
O1 Y12 Cu1 83.9(6) 9_556 . ?
O1 Y12 Cu1 127.3(14) 7_556 . ?
Y11 Y12 Cu1 78.6(8) . 1_445 ?
Y12 Y12 Cu1 78.6(8) 7_556 1_445 ?
Cl2 Y12 Cu1 101.4(8) . 1_445 ?
O1 Y12 Cu1 148.8(6) . 1_445 ?
O1 Y12 Cu1 32.7(2) 2 1_445 ?
O1 Y12 Cu1 90.4(2) 3 1_445 ?
O1 Y12 Cu1 127.3(14) 8_556 1_445 ?
O1 Y12 Cu1 83.9(6) 9_556 1_445 ?
O1 Y12 Cu1 34.89(9) 7_556 1_445 ?
Cu1 Y12 Cu1 157.2(16) . 1_445 ?
Y11 Y12 Cu1 78.6(8) . 2_655 ?
Y12 Y12 Cu1 78.6(8) 7_556 2_655 ?
Cl2 Y12 Cu1 101.4(8) . 2_655 ?
O1 Y12 Cu1 90.4(2) . 2_655 ?
O1 Y12 Cu1 148.8(6) 2 2_655 ?
O1 Y12 Cu1 32.7(2) 3 2_655 ?
O1 Y12 Cu1 34.89(9) 8_556 2_655 ?
O1 Y12 Cu1 127.3(14) 9_556 2_655 ?
O1 Y12 Cu1 83.9(6) 7_556 2_655 ?
Cu1 Y12 Cu1 58.70(18) . 2_655 ?
Cu1 Y12 Cu1 116.2(5) 1_445 2_655 ?
Y11 Y12 H1 111.6(13) . . ?
Y12 Y12 H1 111.6(13) 7_556 . ?
Cl2 Y12 H1 68.4(13) . . ?
O1 Y12 H1 19.7(7) . . ?
O1 Y12 H1 116.9(8) 2 . ?
O1 Y12 H1 116.9(8) 3 . ?
O1 Y12 H1 79.0(5) 8_556 . ?
O1 Y12 H1 79.0(5) 9_556 . ?
O1 Y12 H1 169(2) 7_556 . ?
Cu1 Y12 H1 44.3(5) . . ?
Cu1 Y12 H1 149.5(6) 1_445 . ?
Cu1 Y12 H1 94.18(16) 2_655 . ?
O1 Cu1 O1 180.0 8_556 2_665 ?
O1 Cu1 O1 85.49(18) 8_556 . ?
O1 Cu1 O1 94.51(18) 2_665 . ?
O1 Cu1 O1 94.51(18) 8_556 7_666 ?
O1 Cu1 O1 85.49(18) 2_665 7_666 ?
O1 Cu1 O1 180.0 . 7_666 ?
O1 Cu1 Y11 42.75(9) 8_556 . ?
O1 Cu1 Y11 137.25(9) 2_665 . ?
O1 Cu1 Y11 42.75(9) . . ?
O1 Cu1 Y11 137.25(9) 7_666 . ?
O1 Cu1 Y11 137.25(9) 8_556 1_665 ?
O1 Cu1 Y11 42.75(9) 2_665 1_665 ?
O1 Cu1 Y11 137.25(9) . 1_665 ?
O1 Cu1 Y11 42.75(9) 7_666 1_665 ?
Y11 Cu1 Y11 180.0 . 1_665 ?
O1 Cu1 Y12 130.1(6) 8_556 7_666 ?
O1 Cu1 Y12 49.9(6) 2_665 7_666 ?
O1 Cu1 Y12 142.7(3) . 7_666 ?
O1 Cu1 Y12 37.3(3) 7_666 7_666 ?
Y11 Cu1 Y12 168.6(8) . 7_666 ?
Y11 Cu1 Y12 11.4(8) 1_665 7_666 ?
O1 Cu1 Y12 142.7(3) 8_556 1_665 ?
O1 Cu1 Y12 37.3(3) 2_665 1_665 ?
O1 Cu1 Y12 130.1(6) . 1_665 ?
O1 Cu1 Y12 49.9(6) 7_666 1_665 ?
Y11 Cu1 Y12 168.6(8) . 1_665 ?
Y11 Cu1 Y12 11.4(8) 1_665 1_665 ?
Y12 Cu1 Y12 22.8(16) 7_666 1_665 ?
O1 Cu1 Y12 37.3(3) 8_556 7_556 ?
O1 Cu1 Y12 142.7(3) 2_665 7_556 ?
O1 Cu1 Y12 49.9(6) . 7_556 ?
O1 Cu1 Y12 130.1(6) 7_666 7_556 ?
Y11 Cu1 Y12 11.4(8) . 7_556 ?
Y11 Cu1 Y12 168.6(8) 1_665 7_556 ?
Y12 Cu1 Y12 157.2(16) 7_666 7_556 ?
Y12 Cu1 Y12 180.0 1_665 7_556 ?
O1 Cu1 Y12 49.9(6) 8_556 . ?
O1 Cu1 Y12 130.1(6) 2_665 . ?
O1 Cu1 Y12 37.3(3) . . ?
O1 Cu1 Y12 142.7(3) 7_666 . ?
Y11 Cu1 Y12 11.4(8) . . ?
Y11 Cu1 Y12 168.6(8) 1_665 . ?
Y12 Cu1 Y12 180.0 7_666 . ?
Y12 Cu1 Y12 157.2(16) 1_665 . ?
Y12 Cu1 Y12 22.8(16) 7_556 . ?
Y12 Cl2 Y12 180.0 . 7 ?
Y12 Cl2 Y11 0.000(3) . . ?
Y12 Cl2 Y11 180.0 7 . ?
Y12 Cl2 Y11 180.0 . 1_554 ?
Y12 Cl2 Y11 0.000(3) 7 1_554 ?
Y11 Cl2 Y11 180.0 . 1_554 ?
Cu1 O1 Cu1 117.17(14) 3_565 . ?
Cu1 O1 Y12 110.0(5) 3_565 . ?
Cu1 O1 Y12 110.0(5) . . ?
Cu1 O1 Y11 102.34(10) 3_565 . ?
Cu1 O1 Y11 102.34(10) . . ?
Y12 O1 Y11 16.8(13) . . ?
Cu1 O1 Y12 95.2(5) 3_565 7_556 ?
Cu1 O1 Y12 95.2(5) . 7_556 ?
Y12 O1 Y12 31(2) . 7_556 ?
Y11 O1 Y12 14.1(9) . 7_556 ?
Cu1 O1 H1 111.8(16) 3_565 . ?
Cu1 O1 H1 111.8(15) . . ?
Y12 O1 H1 94(4) . . ?
Y11 O1 H1 110(4) . . ?
Y12 O1 H1 125(4) 7_556 . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O1 H1 Cl1  0.82(2) 2.62(4) 3.301(3) 143(5) 1_554
O1 H1 Cl2  0.82(2) 2.56(5) 3.027(3) 117(4) .
 
_refine_diff_density_max    0.809
_refine_diff_density_min   -1.011
_refine_diff_density_rms    0.231

_shelxl_version_number 2013-2



