# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Gross275b
_audit_block_doi                 10.5517/ccdc.csd.cc27lp6r
_database_code_depnum_ccdc_archive 'CCDC 2073534'
loop_
_audit_author_name
_audit_author_address
'Qiucheng Chen'
;Technion
Israel
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H22 Cu4 F40 N10 O4, 2(C6), C3, 2(H2 O)'
_chemical_formula_sum            'C111 H26 Cu4 F40 N10 O6'
_chemical_formula_weight         2609.58

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 0.0000 0.0000 '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'
F F 0.0171 0.0103 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'-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'

_cell_length_a                   18.693(6)
_cell_length_b                   30.638(9)
_cell_length_c                   10.318(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.081(3)
_cell_angle_gamma                90
_cell_volume                     5799(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5220
_cell_measurement_theta_min      1.294
_cell_measurement_theta_max      25.320

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             2572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.844
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            14442
_diffrn_reflns_av_unetI/netI     0.2063
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.294
_diffrn_reflns_theta_max         25.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5220
_reflns_number_gt                2185
_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       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.1080P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5220
_refine_ls_number_parameters     383
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.2137
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.1731
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT315_Gross275b           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C28 Check 
RESPONSE: Partly disordered n-Hexane solvent in the crystal structure
;
_vrf_PLAT341_Gross275b           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01713 Ang.  
RESPONSE: Partly disordered n-Hexane solvent in the crystal structure
;
_vrf_PLAT420_Gross275b           
;
PROBLEM: D-H Without Acceptor       O3       --H3C      .     Please Check 
RESPONSE: Partly disordered water solvent in the crystal structure
;
# end Validation Reply Form

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
Cu1 Cu 0.41935(6) 0.55197(3) 0.35401(11) 0.0383(4) Uani 1 1 d . . . . .
F1 F 0.2209(3) 0.65390(19) -0.0112(6) 0.083(2) Uani 1 1 d . . . . .
F2 F 0.1450(4) 0.7281(2) -0.0427(8) 0.103(2) Uani 1 1 d . . . . .
F3 F 0.1684(4) 0.79088(19) 0.1449(9) 0.117(3) Uani 1 1 d . . . . .
F4 F 0.2679(4) 0.77757(19) 0.3701(8) 0.113(3) Uani 1 1 d . . . . .
F5 F 0.3423(4) 0.70285(16) 0.4067(6) 0.0781(19) Uani 1 1 d . . . . .
F6 F 0.6336(3) 0.62652(17) 0.4562(6) 0.0657(16) Uani 1 1 d . . . . .
F7 F 0.7763(3) 0.64428(19) 0.5195(6) 0.0782(18) Uani 1 1 d . . . . .
F8 F 0.8667(3) 0.6173(2) 0.3611(7) 0.098(2) Uani 1 1 d . . . . .
F9 F 0.8132(3) 0.5713(2) 0.1372(7) 0.089(2) Uani 1 1 d . . . . .
F10 F 0.6708(3) 0.55600(19) 0.0707(6) 0.0690(16) Uani 1 1 d . . . . .
O1 O 0.4034(4) 0.500000 0.4461(8) 0.040(2) Uani 1 2 d DS T P . .
O2 O 0.500000 0.5636(2) 0.500000 0.042(2) Uani 1 2 d DS T P . .
N1 N 0.3188(3) 0.55244(19) 0.2487(7) 0.0364(16) Uani 1 1 d . . . . .
N2 N 0.4430(4) 0.60158(18) 0.2437(4) 0.0433(19) Uani 1 1 d D . . . .
N3 N 0.5871(5) 0.500000 0.2336(10) 0.038(2) Uani 1 2 d S T P . .
H3 H 0.633960 0.500000 0.267937 0.045 Uiso 1 2 calc R U P . .
C1 C 0.2624(4) 0.5234(2) 0.2409(9) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.1952(5) 0.5473(3) 0.2179(9) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.147987 0.534744 0.206215 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2095(5) 0.5903(3) 0.2154(10) 0.057(3) Uani 1 1 d . . . . .
H3A H 0.175045 0.613391 0.205584 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2875(5) 0.5944(3) 0.2307(9) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.3267(5) 0.6327(2) 0.2210(9) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.4003(5) 0.6358(3) 0.2231(9) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.4429(5) 0.6720(3) 0.1911(10) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.425925 0.700874 0.170053 0.062 Uiso 1 1 calc R U . . .
C8 C 0.5110(6) 0.6573(3) 0.1968(10) 0.059(3) Uani 1 1 d . . . . .
H8 H 0.551128 0.674157 0.180940 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5129(5) 0.6117(3) 0.2311(9) 0.044(2) Uani 1 1 d . . . . .
C10 C 0.5676(5) 0.5800(3) 0.2271(9) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.5453(5) 0.5366(2) 0.2031(8) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.4757(4) 0.5215(2) 0.1362(8) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.435899 0.539470 0.097853 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2840(5) 0.6746(3) 0.2010(10) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.2327(6) 0.6833(3) 0.0883(12) 0.061(3) Uani 1 1 d . . . . .
C15 C 0.1929(6) 0.7215(4) 0.0694(13) 0.073(3) Uani 1 1 d . . . . .
C16 C 0.2047(7) 0.7531(3) 0.1649(14) 0.077(3) Uani 1 1 d . . . . .
C17 C 0.2555(6) 0.7466(3) 0.2762(13) 0.074(3) Uani 1 1 d . . . . .
C18 C 0.2942(6) 0.7072(3) 0.2944(12) 0.057(3) Uani 1 1 d . . . . .
C19 C 0.6457(5) 0.5914(3) 0.2584(10) 0.044(2) Uani 1 1 d . . . . .
C20 C 0.6767(6) 0.6138(3) 0.3712(11) 0.053(3) Uani 1 1 d . . . . .
C21 C 0.7483(6) 0.6230(3) 0.4080(11) 0.057(3) Uani 1 1 d . . . . .
C22 C 0.7953(6) 0.6088(3) 0.3274(13) 0.066(3) Uani 1 1 d . . . . .
C23 C 0.7690(5) 0.5853(3) 0.2156(12) 0.060(3) Uani 1 1 d . . . . .
C24 C 0.6948(5) 0.5781(3) 0.1831(10) 0.051(2) Uani 1 1 d . . . . .
O3 O 0.2776(4) 0.500000 0.5723(10) 0.071(3) Uani 1 2 d DGS T P . .
H3B H 0.323050 0.492020 0.590055 0.106 Uiso 0.5 1 d G U P . .
H3C H 0.274248 0.516661 0.503113 0.106 Uiso 0.5 1 d G U P . .
C25 C 1.000000 0.7147(16) 0.500000 0.29(2) Uiso 1 2 d S . P . .
C26 C 1.035(2) 0.7180(13) 0.372(4) 0.334(19) Uiso 1 1 d . . . . .
C27 C 1.042(2) 0.6886(13) 0.260(4) 0.324(18) Uiso 1 1 d . . . . .
C28 C 1.010(4) 0.652(3) 0.161(8) 0.32(3) Uiso 0.5 1 d . . P . .
C29 C 0.967(6) 0.500000 0.266(12) 0.32(5) Uiso 0.5 2 d S . P . .
C30 C 0.958(11) 0.500000 0.408(18) 0.39(8) Uiso 0.5 2 d S . P . .
C31 C 0.935(11) 0.500000 0.52(2) 0.46(10) Uiso 0.5 2 d S . 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
Cu1 O1 1.907(4) . ?
Cu1 O2 1.9484(18) . ?
Cu1 N1 1.983(6) . ?
Cu1 N2 1.998(5) . ?
F1 C14 1.352(11) . ?
F2 C15 1.336(12) . ?
F3 C16 1.337(11) . ?
F4 C17 1.345(13) . ?
F5 C18 1.330(11) . ?
F6 C20 1.357(10) . ?
F7 C21 1.339(11) . ?
F8 C22 1.339(11) . ?
F9 C23 1.333(11) . ?
F10 C24 1.343(10) . ?
N1 C1 1.369(9) . ?
N1 C4 1.409(9) . ?
N2 C6 1.310(9) . ?
N2 C9 1.374(10) . ?
N3 C11 1.368(9) . ?
N3 C11 1.368(9) 6_565 ?
C1 C2 1.434(11) . ?
C1 C1 1.436(15) 6_565 ?
C2 C3 1.344(11) . ?
C3 C4 1.440(12) . ?
C4 C5 1.398(11) . ?
C5 C6 1.374(12) . ?
C5 C13 1.504(11) . ?
C6 C7 1.441(11) . ?
C7 C8 1.341(12) . ?
C8 C9 1.441(11) . ?
C9 C10 1.415(11) . ?
C10 C11 1.403(11) . ?
C10 C19 1.475(11) . ?
C11 C12 1.428(11) . ?
C12 C12 1.315(14) 6_565 ?
C13 C18 1.377(13) . ?
C13 C14 1.384(13) . ?
C14 C15 1.380(13) . ?
C15 C16 1.369(16) . ?
C16 C17 1.356(16) . ?
C17 C18 1.400(13) . ?
C19 C24 1.375(13) . ?
C19 C20 1.380(13) . ?
C20 C21 1.348(13) . ?
C21 C22 1.390(14) . ?
C22 C23 1.369(15) . ?
C23 C24 1.380(12) . ?
C25 C26 1.59(4) . ?
C25 C26 1.59(4) 2_756 ?
C26 C27 1.48(5) . ?
C27 C28 1.56(7) . ?
C29 C30 1.50(17) . ?
C30 C31 1.3(2) . ?
C30 C31 1.98(14) 5_766 ?

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
O1 Cu1 O2 86.6(3) . . ?
O1 Cu1 N1 93.2(3) . . ?
O2 Cu1 N1 159.0(2) . . ?
O1 Cu1 N2 172.6(3) . . ?
O2 Cu1 N2 94.48(18) . . ?
N1 Cu1 N2 88.4(3) . . ?
Cu1 O1 Cu1 113.2(3) . 6_565 ?
Cu1 O2 Cu1 158.9(4) 2_656 . ?
C1 N1 C4 106.8(7) . . ?
C1 N1 Cu1 131.7(5) . . ?
C4 N1 Cu1 113.9(5) . . ?
C6 N2 C9 111.4(6) . . ?
C6 N2 Cu1 120.5(6) . . ?
C9 N2 Cu1 123.0(5) . . ?
C11 N3 C11 110.1(10) . 6_565 ?
N1 C1 C2 108.5(7) . . ?
N1 C1 C1 130.5(4) . 6_565 ?
C2 C1 C1 120.7(5) . 6_565 ?
C3 C2 C1 109.4(8) . . ?
C2 C3 C4 106.5(8) . . ?
C5 C4 N1 124.4(8) . . ?
C5 C4 C3 126.8(7) . . ?
N1 C4 C3 108.7(7) . . ?
C6 C5 C4 126.4(7) . . ?
C6 C5 C13 116.5(7) . . ?
C4 C5 C13 117.0(8) . . ?
N2 C6 C5 121.6(8) . . ?
N2 C6 C7 107.9(8) . . ?
C5 C6 C7 130.1(8) . . ?
C8 C7 C6 107.1(7) . . ?
C7 C8 C9 108.3(8) . . ?
N2 C9 C10 123.6(7) . . ?
N2 C9 C8 105.3(7) . . ?
C10 C9 C8 129.9(8) . . ?
C11 C10 C9 117.7(7) . . ?
C11 C10 C19 120.7(8) . . ?
C9 C10 C19 121.4(7) . . ?
N3 C11 C10 126.9(8) . . ?
N3 C11 C12 105.8(7) . . ?
C10 C11 C12 127.2(7) . . ?
C12 C12 C11 109.0(4) 6_565 . ?
C18 C13 C14 115.3(9) . . ?
C18 C13 C5 121.7(9) . . ?
C14 C13 C5 122.9(9) . . ?
F1 C14 C15 116.9(11) . . ?
F1 C14 C13 119.7(9) . . ?
C15 C14 C13 123.4(11) . . ?
F2 C15 C16 120.3(10) . . ?
F2 C15 C14 120.3(12) . . ?
C16 C15 C14 119.3(11) . . ?
F3 C16 C17 120.7(12) . . ?
F3 C16 C15 119.6(12) . . ?
C17 C16 C15 119.7(9) . . ?
F4 C17 C16 120.1(10) . . ?
F4 C17 C18 119.8(12) . . ?
C16 C17 C18 120.0(11) . . ?
F5 C18 C13 121.0(8) . . ?
F5 C18 C17 116.8(10) . . ?
C13 C18 C17 122.2(11) . . ?
C24 C19 C20 114.0(9) . . ?
C24 C19 C10 123.1(8) . . ?
C20 C19 C10 122.7(9) . . ?
C21 C20 F6 116.0(10) . . ?
C21 C20 C19 125.1(10) . . ?
F6 C20 C19 118.8(9) . . ?
F7 C21 C20 123.1(11) . . ?
F7 C21 C22 118.6(10) . . ?
C20 C21 C22 118.3(10) . . ?
F8 C22 C23 119.9(11) . . ?
F8 C22 C21 119.8(11) . . ?
C23 C22 C21 120.2(10) . . ?
F9 C23 C22 121.1(10) . . ?
F9 C23 C24 120.8(10) . . ?
C22 C23 C24 118.0(10) . . ?
F10 C24 C19 119.3(9) . . ?
F10 C24 C23 116.3(10) . . ?
C19 C24 C23 124.3(10) . . ?
C26 C25 C26 173(5) . 2_756 ?
C27 C26 C25 136(4) . . ?
C26 C27 C28 150(5) . . ?
C31 C30 C29 167(10) . . ?
C31 C30 C31 98(10) . 5_766 ?
C29 C30 C31 95(10) . 5_766 ?
C30 C31 C30 82(10) . 5_766 ?

_refine_diff_density_max         0.892
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_Gross258b
_audit_block_doi                 10.5517/ccdc.csd.cc28kmm3
_database_code_depnum_ccdc_archive 'CCDC 2102315'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1SC02593G 2021
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;Technion, Israel Institute of Technology
Israel
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2021-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Gross258b (Chosen)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 Cl2 Cu2 Si4'
_chemical_formula_sum            'C16 H36 Cl2 Cu2 Si4'
_chemical_formula_weight         538.79

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 0.0000 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5596(16)
_cell_length_b                   12.500(2)
_cell_length_c                   12.546(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.668(4)
_cell_angle_gamma                90
_cell_volume                     1402.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2494
_cell_measurement_theta_min      2.325
_cell_measurement_theta_max      25.114

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.877
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            11868
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         25.114
_diffrn_reflns_theta_full        25.114
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2494
_reflns_number_gt                2066
_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       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0254P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2494
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Cu1 Cu 0.49804(3) 0.45871(2) 0.61286(3) 0.04180(14) Uani 1 1 d . . . . .
Cl1 Cl 0.35956(8) 0.58652(6) 0.49240(7) 0.0585(2) Uani 1 1 d . . . . .
Si1 Si 0.28685(8) 0.50719(6) 0.77606(7) 0.0431(2) Uani 1 1 d . . . . .
Si2 Si 0.69937(8) 0.27285(5) 0.80500(7) 0.0450(2) Uani 1 1 d . . . . .
C1 C 0.2791(3) 0.4594(3) 0.9138(3) 0.0661(9) Uani 1 1 d . . . . .
H1A H 0.262909 0.381880 0.910284 0.099 Uiso 1 1 calc R U . . .
H1B H 0.196592 0.495006 0.928926 0.099 Uiso 1 1 calc R U . . .
H1C H 0.373546 0.476127 0.975126 0.099 Uiso 1 1 calc R U . . .
C2 C 0.1138(3) 0.4723(3) 0.6566(3) 0.0600(8) Uani 1 1 d . . . . .
H2A H 0.121626 0.497166 0.584802 0.090 Uiso 1 1 calc R U . . .
H2B H 0.028026 0.506712 0.667922 0.090 Uiso 1 1 calc R U . . .
H2C H 0.100126 0.394512 0.653681 0.090 Uiso 1 1 calc R U . . .
C3 C 0.3252(4) 0.6524(2) 0.7781(4) 0.0737(10) Uani 1 1 d . . . . .
H3A H 0.420525 0.668144 0.838955 0.111 Uiso 1 1 calc R U . . .
H3B H 0.244723 0.691942 0.791913 0.111 Uiso 1 1 calc R U . . .
H3C H 0.330731 0.673989 0.704632 0.111 Uiso 1 1 calc R U . . .
C4 C 0.8789(3) 0.3406(3) 0.8272(4) 0.0826(13) Uani 1 1 d . . . . .
H4A H 0.877231 0.372039 0.755238 0.124 Uiso 1 1 calc R U . . .
H4B H 0.960556 0.288575 0.853975 0.124 Uiso 1 1 calc R U . . .
H4C H 0.894216 0.397208 0.884285 0.124 Uiso 1 1 calc R U . . .
C5 C 0.6604(4) 0.1677(2) 0.6951(4) 0.0842(11) Uani 1 1 d . . . . .
H5A H 0.557137 0.142792 0.675566 0.126 Uiso 1 1 calc R U . . .
H5B H 0.729141 0.107638 0.724461 0.126 Uiso 1 1 calc R U . . .
H5C H 0.674179 0.196817 0.626976 0.126 Uiso 1 1 calc R U . . .
C6 C 0.6934(4) 0.2183(3) 0.9401(3) 0.0750(10) Uani 1 1 d . . . . .
H6A H 0.727953 0.272912 0.999799 0.113 Uiso 1 1 calc R U . . .
H6B H 0.758481 0.155446 0.962195 0.113 Uiso 1 1 calc R U . . .
H6C H 0.590605 0.197757 0.930071 0.113 Uiso 1 1 calc R U . . .
C7 C 0.4442(3) 0.4348(2) 0.7524(2) 0.0411(6) Uani 1 1 d . . . . .
C8 C 0.5474(3) 0.37426(19) 0.7576(2) 0.0392(6) Uani 1 1 d . . . . .


_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
Cu1 C8 2.007(3) . ?
Cu1 C7 2.014(3) . ?
Cu1 Cl1 2.2753(8) . ?
Cu1 Cl1 2.2772(8) 3_666 ?
Cu1 Cu1 3.0268(9) 3_666 ?
Si1 C3 1.850(3) . ?
Si1 C2 1.850(3) . ?
Si1 C1 1.855(3) . ?
Si1 C7 1.867(3) . ?
Si2 C4 1.844(3) . ?
Si2 C5 1.845(4) . ?
Si2 C6 1.846(4) . ?
Si2 C8 1.860(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.227(3) . ?

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
C8 Cu1 C7 35.52(9) . . ?
C8 Cu1 Cl1 150.00(7) . . ?
C7 Cu1 Cl1 114.48(7) . . ?
C8 Cu1 Cl1 113.34(7) . 3_666 ?
C7 Cu1 Cl1 148.85(8) . 3_666 ?
Cl1 Cu1 Cl1 96.65(3) . 3_666 ?
C8 Cu1 Cu1 161.64(7) . 3_666 ?
C7 Cu1 Cu1 162.82(7) . 3_666 ?
Cl1 Cu1 Cu1 48.36(2) . 3_666 ?
Cl1 Cu1 Cu1 48.30(2) 3_666 3_666 ?
Cu1 Cl1 Cu1 83.35(3) . 3_666 ?
C3 Si1 C2 111.03(18) . . ?
C3 Si1 C1 112.07(18) . . ?
C2 Si1 C1 111.14(15) . . ?
C3 Si1 C7 108.13(13) . . ?
C2 Si1 C7 107.27(13) . . ?
C1 Si1 C7 106.95(14) . . ?
C4 Si2 C5 111.83(19) . . ?
C4 Si2 C6 111.1(2) . . ?
C5 Si2 C6 111.07(17) . . ?
C4 Si2 C8 108.38(12) . . ?
C5 Si2 C8 108.50(15) . . ?
C6 Si2 C8 105.75(13) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Si1 165.7(2) . . ?
C8 C7 Cu1 71.92(17) . . ?
Si1 C7 Cu1 122.25(14) . . ?
C7 C8 Si2 163.7(2) . . ?
C7 C8 Cu1 72.56(17) . . ?
Si2 C8 Cu1 123.74(13) . . ?

_refine_diff_density_max         0.284
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.093

