# Supplementary Information (SI) for Chemical Science.
# 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_CD_071422_1E
_database_code_depnum_ccdc_archive 'CCDC 2354173'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;

_audit_creation_date             2024-02-26T16:38:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C6 H18 N2 O3 Si2, Cl4 Cu [+ solvent]'
_chemical_formula_sum            'C6 H18 Cl4 Cu N2 O3 Si2'
_chemical_formula_weight         427.74

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F m m m'
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_Int_Tables_number      69
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   10.2369(6)
_cell_length_b                   20.4352(12)
_cell_length_c                   33.981(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7108.6(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4183
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.27
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3472

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1
;
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.828

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.002474
_diffrn_orient_matrix_ub_12      -0.02717
_diffrn_orient_matrix_ub_13      -0.025481
_diffrn_orient_matrix_ub_21      0.015406
_diffrn_orient_matrix_ub_22      -0.01954
_diffrn_orient_matrix_ub_23      0.046603
_diffrn_orient_matrix_ub_31      -0.042599
_diffrn_orient_matrix_ub_32      -0.008645
_diffrn_orient_matrix_ub_33      -0.025254
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_number            3216
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.198
_diffrn_reflns_theta_max         25.154
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.972
_reflns_Friedel_coverage         0
_reflns_number_total             1734
_reflns_number_gt                1673
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+131.0360P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1734
_refine_ls_number_parameters     140
_refine_ls_number_restraints     42
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.079
_refine_ls_wR_factor_ref         0.1966
_refine_ls_wR_factor_gt          0.1937
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.257
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.147

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

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
C1 C 0.685(2) 0.6301(7) 0.4251(4) 0.051(3) Uani 0.5 1 d D . P A 1
H1A H 0.600956 0.606623 0.421906 0.061 Uiso 0.5 1 d R U P A 1
H1B H 0.667293 0.669074 0.441521 0.061 Uiso 0.5 1 d R U P A 1
C2 C 0.7228(15) 0.6568(6) 0.3852(3) 0.040(2) Uani 0.5 1 d D . P A 1
H2A H 0.658928 0.689995 0.376212 0.048 Uiso 0.5 1 d R U P A 1
H2B H 0.80834 0.679009 0.387873 0.048 Uiso 0.5 1 d R U P A 1
C3 C 0.7380(14) 0.6049(7) 0.3551(4) 0.035(2) Uani 0.5 1 d D . P A 1
H3A H 0.657242 0.578293 0.35553 0.042 Uiso 0.5 1 d R U P A 1
H3B H 0.811194 0.575678 0.362348 0.042 Uiso 0.5 1 d R U P A 1
N1 N 0.7592(17) 0.625(2) 0.3148(4) 0.0194(15) Uani 0.5 1 d D . P A 1
H1C H 0.792594 0.591592 0.300309 0.029 Uiso 0.5 1 d R U P A 1
H1D H 0.816423 0.659195 0.314738 0.029 Uiso 0.5 1 d R U P A 1
H1E H 0.681916 0.638201 0.304205 0.029 Uiso 0.5 1 d R U P A 1
O3 O 0.9493(17) 0.5950(9) 0.4452(5) 0.063(5) Uani 0.5 1 d . . P A 1
Si1 Si 0.7918(6) 0.5757(2) 0.45365(10) 0.0435(10) Uani 0.5 1 d . . P A 1
O1 O 1.1194(17) 0.5 0.4486(4) 0.048(4) Uani 0.5 2 d S T P A 1
O2 O 1.1280(17) 0.5970(8) 0.5 0.049(3) Uani 0.5 2 d S T P A 1
O5 O 0.773(2) 0.5 0.4409(5) 0.062(5) Uani 0.5 2 d S T P A 1
O4 O 0.7631(16) 0.5827(8) 0.5 0.049(3) Uani 0.5 2 d S T P A 1
Si2 Si 1.0958(7) 0.5785(3) 0.45469(16) 0.0438(15) Uani 0.5 1 d . . P A 1
C1B C 1.2050(19) 0.6240(7) 0.4212(4) 0.051(3) Uani 0.5 1 d D . P B 2
H1B1 H 1.19106 0.671551 0.424816 0.061 Uiso 0.5 1 d R U P B 2
H1B2 H 1.296443 0.614033 0.428553 0.061 Uiso 0.5 1 d R U P B 2
C2B C 1.1828(16) 0.6065(7) 0.3784(3) 0.040(2) Uani 0.5 1 d D . P B 2
H2B1 H 1.229174 0.56396 0.377769 0.048 Uiso 0.5 1 d R U P B 2
H2B2 H 1.091727 0.59799 0.370029 0.048 Uiso 0.5 1 d R U P B 2
C3B C 1.2647(14) 0.6422(7) 0.3495(4) 0.035(2) Uani 0.5 1 d D . P B 2
H3B1 H 1.233646 0.68763 0.353503 0.042 Uiso 0.5 1 d R U P B 2
H3B2 H 1.36053 0.642063 0.353372 0.042 Uiso 0.5 1 d R U P B 2
N1B N 1.2417(17) 0.626(2) 0.3088(4) 0.0194(15) Uani 0.5 1 d D . P B 2
H1B3 H 1.153652 0.625077 0.305048 0.029 Uiso 0.5 1 d R U P B 2
H1B4 H 1.27564 0.585681 0.304161 0.029 Uiso 0.5 1 d R U P B 2
H1B5 H 1.278119 0.655491 0.291932 0.029 Uiso 0.5 1 d R U P B 2
Cl1 Cl 0.2147(12) 0.5 0.2410(4) 0.021(2) Uani 0.25 2 d S TU P C 1
Cl1B Cl 0.2687(15) 0.5 0.2420(4) 0.021(2) Uani 0.25 2 d S T P D 2
Cl2 Cl 0.5 0.5 0.18663(8) 0.0258(6) Uani 1 4 d S T P . .
Cl3 Cl 0.4541(4) 0.5 0.32039(11) 0.0290(10) Uani 0.5 2 d S T P . .
Cl4 Cl 0.5 0.6116(2) 0.25544(19) 0.0224(10) Uani 0.5 2 d S TU P E 1
Cl4B Cl 0.5 0.6392(2) 0.25674(19) 0.0224(10) Uani 0.5 2 d S T P F 2
Cl5 Cl 0.5 0.76067(10) 0.31762(6) 0.0282(5) Uani 1 2 d S T P . .
Cl6 Cl 0.74 0.75 0.25 0.0516(12) Uani 0.25 2 d S TU P G 1
Cl6B Cl 0.76 0.75 0.25 0.0516(12) Uani 0.25 2 d S T P F 2
Cu1 Cu 0.5 0.5 0.25358(4) 0.0191(4) Uani 1 4 d S T P D 2
Cu2 Cu 0.5 0.75 0.25 0.0122(4) Uani 1 4 d S T P F 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.511(16) . ?
C1 Si1 1.836(17) . ?
C1 H1A 0.9901 . ?
C1 H1B 0.9899 . ?
C2 C3 1.483(16) . ?
C2 H2A 0.99 . ?
C2 H2B 0.9901 . ?
C3 N1 1.445(19) . ?
C3 H3A 0.99 . ?
C3 H3B 0.9901 . ?
N1 H1C 0.91 . ?
N1 H1D 0.9101 . ?
N1 H1E 0.91 . ?
O3 Si2 0.656(14) 20_755 ?
O3 O3 1.04(3) 20_755 ?
O3 Si2 1.571(18) . ?
O3 Si1 1.685(16) . ?
Si1 Si2 1.153(9) 20_755 ?
Si1 O4 1.609(5) . ?
Si1 O5 1.619(7) . ?
Si1 O1 1.803(10) 2_765 ?
Si1 O2 1.829(9) 3_756 ?
O1 O5 1.13(2) 2_765 ?
O1 Si2 1.636(7) 19_565 ?
O1 Si2 1.636(7) . ?
O2 O4 1.15(2) 3_756 ?
O2 Si2 1.619(8) . ?
O2 Si2 1.620(8) 18_556 ?
O5 Si2 2.145(16) 20_755 ?
O5 Si2 2.145(16) 2_765 ?
O4 Si2 2.113(13) 3_756 ?
O4 Si2 2.113(13) 20_755 ?
Si2 Si2 1.961(15) 20_755 ?
C1B C2B 1.513(16) . ?
C1B H1B1 0.99 . ?
C1B H1B2 0.9901 . ?
C2B C3B 1.486(16) . ?
C2B H2B1 0.9899 . ?
C2B H2B2 0.99 . ?
C3B N1B 1.440(18) . ?
C3B H3B1 0.99 . ?
C3B H3B2 0.9899 . ?
N1B H1B3 0.91 . ?
N1B H1B4 0.91 . ?
N1B H1B5 0.91 . ?
Cl1 Cl1 0.95(3) 25_565 ?
Cl1B Cl1B 0.67(2) 25_565 ?
Cl1B Cu1 2.401(16) . ?
Cl1B Cu1 2.754(15) 25_565 ?
Cl2 Cu1 2.275(3) . ?
Cl3 Cl3 0.939(8) 2_665 ?
Cl3 Cu1 2.318(4) . ?
Cl4B Cu2 2.277(4) . ?
Cl5 Cu2 2.308(2) . ?
Cl6B Cl6B 0.204762(8) 14_665 ?
Cl6B Cu2 2.45685(14) 14_665 ?
Cl6B Cu2 2.66160(15) . ?

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
C2 C1 Si1 122.7(13) . . ?
C2 C1 H1A 107.5 . . ?
Si1 C1 H1A 106.4 . . ?
C2 C1 H1B 105.1 . . ?
Si1 C1 H1B 107.3 . . ?
H1A C1 H1B 107 . . ?
C3 C2 C1 112.8(11) . . ?
C3 C2 H2A 110.2 . . ?
C1 C2 H2A 110.9 . . ?
C3 C2 H2B 107.3 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.4 . . ?
N1 C3 C2 118(2) . . ?
N1 C3 H3A 107.3 . . ?
C2 C3 H3A 107.1 . . ?
N1 C3 H3B 107.1 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 107.2 . . ?
C3 N1 H1C 110.8 . . ?
C3 N1 H1D 108.5 . . ?
H1C N1 H1D 109.5 . . ?
C3 N1 H1E 109.1 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
Si2 O3 O3 135(2) 20_755 20_755 ?
Si2 O3 Si2 117(3) 20_755 . ?
O3 O3 Si2 17.3(7) 20_755 . ?
Si2 O3 Si1 28.7(16) 20_755 . ?
O3 O3 Si1 163.2(6) 20_755 . ?
Si2 O3 Si1 145.9(13) . . ?
Si2 Si1 O4 98.5(7) 20_755 . ?
Si2 Si1 O5 100.1(8) 20_755 . ?
O4 Si1 O5 109.0(8) . . ?
Si2 Si1 O3 15.9(7) 20_755 . ?
O4 Si1 O3 108.7(9) . . ?
O5 Si1 O3 107.0(10) . . ?
Si2 Si1 O1 62.7(6) 20_755 2_765 ?
O4 Si1 O1 105.2(7) . 2_765 ?
O5 Si1 O1 38.2(7) . 2_765 ?
O3 Si1 O1 72.7(8) . 2_765 ?
Si2 Si1 O2 60.9(6) 20_755 3_756 ?
O4 Si1 O2 38.5(6) . 3_756 ?
O5 Si1 O2 120.8(9) . 3_756 ?
O3 Si1 O2 70.2(7) . 3_756 ?
O1 Si1 O2 93.5(7) 2_765 3_756 ?
Si2 Si1 C1 125.5(7) 20_755 . ?
O4 Si1 C1 110.8(7) . . ?
O5 Si1 C1 111.4(9) . . ?
O3 Si1 C1 109.8(9) . . ?
O1 Si1 C1 140.3(7) 2_765 . ?
O2 Si1 C1 125.3(7) 3_756 . ?
O5 O1 Si2 100.0(7) 2_765 19_565 ?
O5 O1 Si2 100.0(7) 2_765 . ?
Si2 O1 Si2 157.5(12) 19_565 . ?
O5 O1 Si1 62.0(6) 2_765 20_755 ?
Si2 O1 Si1 154.7(11) 19_565 20_755 ?
Si2 O1 Si1 38.8(3) . 20_755 ?
O5 O1 Si1 62.0(6) 2_765 2_765 ?
Si2 O1 Si1 38.8(3) 19_565 2_765 ?
Si2 O1 Si1 154.7(11) . 2_765 ?
Si1 O1 Si1 118.2(10) 20_755 2_765 ?
O4 O2 Si2 97.9(7) 3_756 . ?
O4 O2 Si2 97.9(7) 3_756 18_556 ?
Si2 O2 Si2 143.9(13) . 18_556 ?
O4 O2 Si1 60.4(5) 3_756 3_756 ?
Si2 O2 Si1 148.7(10) . 3_756 ?
Si2 O2 Si1 38.5(3) 18_556 3_756 ?
O4 O2 Si1 60.4(5) 3_756 20_755 ?
Si2 O2 Si1 38.5(3) . 20_755 ?
Si2 O2 Si1 148.7(10) 18_556 20_755 ?
Si1 O2 Si1 118.9(9) 3_756 20_755 ?
O1 O5 Si1 79.7(9) 2_765 19_565 ?
O1 O5 Si1 79.7(9) 2_765 . ?
Si1 O5 Si1 145.9(14) 19_565 . ?
O1 O5 Si2 48.7(5) 2_765 20_755 ?
Si1 O5 Si2 125.6(12) 19_565 20_755 ?
Si1 O5 Si2 32.0(4) . 20_755 ?
O1 O5 Si2 48.7(5) 2_765 2_765 ?
Si1 O5 Si2 32.0(4) 19_565 2_765 ?
Si1 O5 Si2 125.6(12) . 2_765 ?
Si2 O5 Si2 96.8(9) 20_755 2_765 ?
O2 O4 Si1 81.1(6) 3_756 . ?
O2 O4 Si1 81.1(6) 3_756 18_556 ?
Si1 O4 Si1 156.5(11) . 18_556 ?
O2 O4 Si2 49.4(5) 3_756 3_756 ?
Si1 O4 Si2 125.8(9) . 3_756 ?
Si1 O4 Si2 32.7(4) 18_556 3_756 ?
O2 O4 Si2 49.4(5) 3_756 20_755 ?
Si1 O4 Si2 32.7(4) . 20_755 ?
Si1 O4 Si2 125.8(9) 18_556 20_755 ?
Si2 O4 Si2 93.5(7) 3_756 20_755 ?
O3 Si2 Si1 135(2) 20_755 20_755 ?
O3 Si2 O3 28.0(17) 20_755 . ?
Si1 Si2 O3 163.2(8) 20_755 . ?
O3 Si2 O2 119(2) 20_755 . ?
Si1 Si2 O2 80.7(7) 20_755 . ?
O3 Si2 O2 109.8(10) . . ?
O3 Si2 O1 123(2) 20_755 . ?
Si1 Si2 O1 78.5(7) 20_755 . ?
O3 Si2 O1 109.0(11) . . ?
O2 Si2 O1 108.7(8) . . ?
O3 Si2 Si2 45(2) 20_755 20_755 ?
Si1 Si2 Si2 176.7(4) 20_755 20_755 ?
O3 Si2 Si2 17.3(7) . 20_755 ?
O2 Si2 Si2 101.8(6) . 20_755 ?
O1 Si2 Si2 98.5(7) . 20_755 ?
O3 Si2 O4 145(2) 20_755 3_756 ?
Si1 Si2 O4 48.8(5) 20_755 3_756 ?
O3 Si2 O4 142.5(9) . 3_756 ?
O2 Si2 O4 32.7(6) . 3_756 ?
O1 Si2 O4 91.8(8) . 3_756 ?
Si2 Si2 O4 133.1(4) 20_755 3_756 ?
O3 Si2 O5 136(2) 20_755 2_765 ?
Si1 Si2 O5 48.0(5) 20_755 2_765 ?
O3 Si2 O5 135.6(10) . 2_765 ?
O2 Si2 O5 104.8(7) . 2_765 ?
O1 Si2 O5 31.4(6) . 2_765 ?
Si2 Si2 O5 128.8(5) 20_755 2_765 ?
O4 Si2 O5 76.2(6) 3_756 2_765 ?
C2B C1B H1B1 109.4 . . ?
C2B C1B H1B2 109.7 . . ?
H1B1 C1B H1B2 107.9 . . ?
C3B C2B C1B 115.7(12) . . ?
C3B C2B H2B1 98.4 . . ?
C1B C2B H2B1 99 . . ?
C3B C2B H2B2 115.3 . . ?
C1B C2B H2B2 117.4 . . ?
H2B1 C2B H2B2 107 . . ?
N1B C3B C2B 115.5(17) . . ?
N1B C3B H3B1 107.2 . . ?
C2B C3B H3B1 100.8 . . ?
N1B C3B H3B2 106.9 . . ?
C2B C3B H3B2 117.9 . . ?
H3B1 C3B H3B2 107.6 . . ?
C3B N1B H1B3 107.6 . . ?
C3B N1B H1B4 108.1 . . ?
H1B3 N1B H1B4 109.5 . . ?
C3B N1B H1B5 112.7 . . ?
H1B3 N1B H1B5 109.5 . . ?
H1B4 N1B H1B5 109.5 . . ?
Cl1B Cl1B Cu1 115(3) 25_565 . ?
Cl3 Cl3 Cu1 78.33(10) 2_665 . ?
Cl6B Cl6B Cu2 180 14_665 14_665 ?
Cl6B Cl6B Cu2 0 14_665 . ?
Cu2 Cl6B Cu2 180 14_665 . ?
Cl2 Cu1 Cl3 168.32(10) . . ?
Cl2 Cu1 Cl3 168.32(10) . 2_665 ?
Cl3 Cu1 Cl3 23.4(2) . 2_665 ?
Cl2 Cu1 Cl1B 80.5(3) . . ?
Cl3 Cu1 Cl1B 87.8(3) . . ?
Cl3 Cu1 Cl1B 111.1(3) 2_665 . ?
Cl2 Cu1 Cl1B 80.5(3) . 2_665 ?
Cl3 Cu1 Cl1B 111.2(3) . 2_665 ?
Cl3 Cu1 Cl1B 87.8(3) 2_665 2_665 ?
Cl2 Cu1 Cl1B 93.2(3) . 26 ?
Cl3 Cu1 Cl1B 98.5(3) . 26 ?
Cl3 Cu1 Cl1B 75.2(3) 2_665 26 ?
Cl2 Cu1 Cl1B 93.2(3) . 25_565 ?
Cl3 Cu1 Cl1B 75.2(3) . 25_565 ?
Cl3 Cu1 Cl1B 98.5(3) 2_665 25_565 ?
Cl4B Cu2 Cl4B 180 21_665 . ?
Cl4B Cu2 Cl5 90.35(17) 21_665 . ?
Cl4B Cu2 Cl5 89.65(17) . . ?
Cl5 Cu2 Cl5 180 21_665 . ?
Cl5 Cu2 Cl6B 90 21_665 26_455 ?
Cl5 Cu2 Cl6B 90 . 26_455 ?
Cl5 Cu2 Cl6B 90 21_665 14_665 ?
Cl5 Cu2 Cl6B 90 . 14_665 ?
Cl4B Cu2 Cl6B 90.0000(10) 21_665 . ?
Cl4B Cu2 Cl6B 90.0000(10) . . ?
Cl5 Cu2 Cl6B 90 21_665 . ?
Cl5 Cu2 Cl6B 90 . . ?
Cl6B Cu2 Cl6B 180 26_455 . ?
Cl6B Cu2 Cl6B 0 14_665 . ?
Cl5 Cu2 Cl6B 90 21_665 21_665 ?
Cl5 Cu2 Cl6B 90 . 21_665 ?





# END of CIF
