# 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_monoc_a
_database_code_depnum_ccdc_archive 'CCDC 2049961'
loop_
_audit_author_name
_audit_author_address
'Bridget Connor'
;Stanford University
United States of America
;
_audit_update_record             
;
2020-12-13 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_monoc_a             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C12 Check 
RESPONSE: The structure was collected at room temperature and as a result, 
there is significant thermal disorder of the organic cations (a common 
observation for metal-halide hybrid materials) leading to large displacement 
parameters. Additionally, because the diffraction is relatively weak beyond 
ca. 0.85 Angstroms, it is not possible to pinpoint the location of the 
individual atoms as precicely as would be possible with higher resolution 
data, also contributing to the large displacement parameters. This is 
particularly relevant for C and N atoms which are lighter and therefore more 
weakly diffracting. These factors lead to a level B alert for C12 because the 
C atom next to C12 is best modeled as split between two sites, giving 
noticeably smaller thermal ellipsoids for C10 and C11. C12 is also disordered 
but is better modeled as a single site with a large thermal ellipsoid than as 
a split site. This large contrast in thermal ellipsoid size generates the 
level B alert. Similar lower level (C) alerts are generated for C3 and C19 due
to the large thermal ellipsoids of these atoms caused by the factors outlined
above.
;
# end Validation Reply Form
_audit_creation_date             2020-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 In, 5(C4 N), Cl2 Cu, Cl'
_chemical_formula_sum            'C20 Cl9 Cu In N5'
_chemical_formula_weight         807.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1549 0.1679 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3203 1.3289 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.6542 1.3759 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.2043(12)
_cell_length_b                   7.6774(3)
_cell_length_c                   34.1813(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.203(2)
_cell_angle_gamma                90
_cell_volume                     8073.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.3839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1283 before and 0.0617 after correction. The Ratio of minimum to maximum transmission is 0.8905. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            64719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         1.279
_diffrn_ambient_temperature      300
_diffrn_detector                 'Bruker Photon II'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7191
_reflns_number_total             9323
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         9323
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1135P)²+3.7335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C16-C17
 1.54 with sigma of 0.02
 C7-C8
 1.54 with sigma of 0.02
 C7-C6
 1.54 with sigma of 0.02
 N4-C14
 1.54 with sigma of 0.02
 C18-C19
 1.54 with sigma of 0.02
 C9-C11
 1.54 with sigma of 0.02
 C11-C12
 1.6 with sigma of 0.02
 C10-C12
 1.7 with sigma of 0.02
 C9-C10
 1.54 with sigma of 0.02
 C11-C13
 2.51 with sigma of 0.04
 C9-C12
 2.667 with sigma of 0.04
 C18-C19 \\sim C20-C21
 with sigma of 0.02
 C14-C15 \\sim C16-C17
 with sigma of 0.02
 C5-C6 \\sim C7-C8
 with sigma of 0.02
2. Rigid bond restraints
 C9, C11, C12, C13, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C15, C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C19, C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C6, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C9 \\sim C11 \\sim C13 \\sim C12 \\sim C10: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C14 \\sim C15 \\sim C16 \\sim C17: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C18 \\sim C19 \\sim C20 \\sim C21: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C5 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Others
 Sof(C10)=1-FVAR(1)
 Sof(C11)=FVAR(1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
In1 In 0.71770(2) 0.24598(2) 0.37944(2) 0.05603(11) Uani 1 1 d . . . . .
Cu2 Cu 0.750000 0.750000 0.500000 0.0818(2) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.6785(2) 0.250000 0.1756(7) Uani 1 2 d S T P A 1
Cl8 Cl 0.69968(3) 0.00767(11) 0.32698(3) 0.0713(2) Uani 1 1 d . . . . .
Cl9 Cl 0.71678(3) 0.47399(12) 0.32695(3) 0.0754(3) Uani 1 1 d . . . . .
Cl4 Cl 0.63847(3) 0.30038(14) 0.36893(3) 0.0790(3) Uani 1 1 d . . . . .
Cl5 Cl 0.79720(3) 0.18984(14) 0.38916(3) 0.0764(2) Uani 1 1 d . . . . .
Cl3 Cl 0.69028(4) 0.27595(13) 0.21378(4) 0.0841(3) Uani 1 1 d . . . . .
Cl7 Cl 0.72036(4) 0.02880(12) 0.43456(3) 0.0770(3) Uani 1 1 d . . . . .
Cl6 Cl 0.73812(4) 0.47435(12) 0.43421(3) 0.0784(3) Uani 1 1 d . . . . .
Cl2 Cl 0.68287(4) 0.71425(15) 0.49775(4) 0.0843(3) Uani 1 1 d . . . . .
Cl1 Cl 0.56963(12) 0.6802(4) 0.27220(10) 0.2167(12) Uani 1 1 d . . . . .
N3 N 0.77568(12) 0.1712(5) 0.28393(10) 0.0822(8) Uani 1 1 d . . . . .
N5 N 0.81065(13) 0.2075(5) 0.49950(13) 0.0849(9) Uani 1 1 d . . . . .
N2 N 0.65482(19) 0.7277(5) 0.3811(3) 0.120(2) Uani 1 1 d . . . . .
N1 N 0.62521(17) 0.3027(8) 0.26868(15) 0.1192(15) Uani 1 1 d . . . . .
N4 N 0.78734(17) 0.7598(5) 0.3872(3) 0.149(3) Uani 1 1 d D . . . .
C9 C 0.8054(2) 0.2827(7) 0.2696(2) 0.1059(16) Uani 1 1 d D U . . .
C14 C 0.8264(2) 0.6680(8) 0.3969(2) 0.1174(17) Uani 1 1 d D U . . .
C2 C 0.5613(3) 0.2453(11) 0.2109(3) 0.171(4) Uani 1 1 d . U . . .
C5 C 0.6151(2) 0.8200(10) 0.3786(3) 0.145(2) Uani 1 1 d D U . . .
C1 C 0.5883(3) 0.1885(12) 0.2543(3) 0.146(2) Uani 1 1 d . U . . .
C18 C 0.8525(3) 0.2834(11) 0.5101(4) 0.167(4) Uani 1 1 d D U . . .
C13 C 0.9214(4) 0.2335(16) 0.3501(6) 0.262(8) Uani 1 1 d D U . . .
C15 C 0.8662(3) 0.7681(11) 0.4086(4) 0.167(4) Uani 1 1 d D U . . .
C6 C 0.5867(4) 0.7256(13) 0.4003(4) 0.186(4) Uani 1 1 d D U . . .
C11 C 0.8521(4) 0.243(2) 0.2866(5) 0.161(6) Uani 0.65(2) 1 d D U . B 1
C3 C 0.5189(4) 0.170(2) 0.1945(4) 0.254(6) Uani 1 1 d . U . . .
C16 C 0.9067(4) 0.667(2) 0.4213(5) 0.279(7) Uani 1 1 d D U . . .
C17 C 0.9444(5) 0.769(2) 0.4324(9) 0.374(14) Uani 1 1 d D U . . .
C8 C 0.5331(6) 0.711(2) 0.4339(7) 0.312(10) Uani 1 1 d D U . . .
C7 C 0.5465(4) 0.794(2) 0.4001(5) 0.260(6) Uani 1 1 d D U . . .
C19 C 0.8862(5) 0.2210(16) 0.4943(6) 0.238(6) Uani 1 1 d D U . . .
C20 C 0.9289(4) 0.290(2) 0.5146(5) 0.251(6) Uani 1 1 d D U . . .
C21 C 0.9517(6) 0.220(2) 0.4867(6) 0.329(11) Uani 1 1 d D U . . .
C4 C 0.4902(4) 0.2460(16) 0.1578(4) 0.245(8) Uani 1 1 d . U . . .
C12 C 0.8783(4) 0.2180(18) 0.3275(5) 0.247(6) Uani 1 1 d D U . . .
C10 C 0.8450(5) 0.334(2) 0.3073(5) 0.106(5) Uani 0.35(2) 1 d D U . B 2


_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
In1 Cl8 2.5066(8) . ?
In1 Cl9 2.5005(8) . ?
In1 Cl4 2.5044(10) . ?
In1 Cl5 2.5195(10) . ?
In1 Cl7 2.4983(8) . ?
In1 Cl6 2.5067(9) . ?
Cu2 Cl2 2.1578(11) . ?
Cu2 Cl2 2.1578(11) 7_666 ?
Cu1 Cl1 2.144(4) . ?
Cu1 Cl1 2.144(4) 2_655 ?
N3 C9 1.472(7) . ?
N5 C18 1.414(9) . ?
N2 C5 1.443(9) . ?
N1 C1 1.442(9) . ?
N4 C14 1.393(8) . ?
C9 C11 1.473(12) . ?
C9 C10 1.572(14) . ?
C14 C15 1.447(10) . ?
C2 C1 1.541(12) . ?
C2 C3 1.435(14) . ?
C5 C6 1.521(11) . ?
C18 C19 1.431(12) . ?
C13 C12 1.377(16) . ?
C15 C16 1.468(15) . ?
C6 C7 1.396(12) . ?
C11 C12 1.419(15) . ?
C3 C4 1.440(15) . ?
C16 C17 1.400(12) . ?
C8 C7 1.490(12) . ?
C19 C20 1.447(18) . ?
C20 C21 1.467(16) . ?
C12 C10 1.410(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
Cl8 In1 Cl5 88.89(3) . . ?
Cl9 In1 Cl8 92.67(3) . . ?
Cl9 In1 Cl4 89.14(4) . . ?
Cl9 In1 Cl5 90.59(3) . . ?
Cl9 In1 Cl6 89.49(3) . . ?
Cl4 In1 Cl8 90.50(3) . . ?
Cl4 In1 Cl5 179.32(3) . . ?
Cl4 In1 Cl6 91.24(4) . . ?
Cl7 In1 Cl8 90.08(3) . . ?
Cl7 In1 Cl9 177.18(3) . . ?
Cl7 In1 Cl4 91.47(4) . . ?
Cl7 In1 Cl5 88.83(4) . . ?
Cl7 In1 Cl6 87.75(3) . . ?
Cl6 In1 Cl8 177.25(3) . . ?
Cl6 In1 Cl5 89.38(4) . . ?
Cl2 Cu2 Cl2 180.0 . 7_666 ?
Cl1 Cu1 Cl1 179.33(19) . 2_655 ?
N3 C9 C11 115.9(6) . . ?
N3 C9 C10 108.9(7) . . ?
N4 C14 C15 117.4(6) . . ?
C3 C2 C1 117.6(10) . . ?
N2 C5 C6 112.8(7) . . ?
N1 C1 C2 109.2(7) . . ?
N5 C18 C19 122.5(9) . . ?
C14 C15 C16 116.0(9) . . ?
C7 C6 C5 120.5(10) . . ?
C12 C11 C9 131.1(13) . . ?
C2 C3 C4 118.1(13) . . ?
C17 C16 C15 114.1(14) . . ?
C6 C7 C8 108.3(12) . . ?
C18 C19 C20 114.5(12) . . ?
C19 C20 C21 98.0(14) . . ?
C13 C12 C11 138.6(15) . . ?
C13 C12 C10 135.6(14) . . ?
C12 C10 C9 124.0(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_g_a
_database_code_depnum_ccdc_archive 'CCDC 2049962'
loop_
_audit_author_name
_audit_author_address
'Bridget Connor'
;Stanford University
United States of America
;
_audit_update_record             
;
2020-12-13 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_g_a                 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Cl3 Check 
RESPONSE: The anisotropic displacement parameters of the equatorial 
chlorides (Cl3 and Cl4) are elongated along the directions of metal-metal 
connectivity because the disordered Cu(I), Cu(II), and In(III) cations form 
equatorial metal-chloride bonds of significantly different lengths. This 
leads to values of the equivalent isotropic displacement parameters (Ueq) 
for these equatorial Cl atoms which are larger than the metal centers to 
which they are bonded. The same is true of the axial chlorides (Cl1 and Cl2) 
although here the difference in metal-chloride bond length for the Cu(I), 
Cu(II), and In(III) cations is less significant leading to a lower level 
alert. A level C alert is also raised for C2 because of thermal disorder and 
weak diffraction beyond ca. 0.9 Angstroms (see VRF for PLAT260).
;
_vrf_PLAT260_g_a                 
;
PROBLEM: Large Average Ueq of Residue Including        N2      0.301 Check 
RESPONSE: The structure was collected at room temperature and as a result, 
there is significant thermal disorder of the organic cations (a common 
observation for layered halide perovskites) leading to large displacement 
parameters. Additionally, because the diffraction is relatively weak beyond 
ca. 0.9 Angstroms, it is not possible to pinpoint the location of the 
individual atoms as precicely as would be possible with higher resolution 
data. This also contributes to the large displacement parameters. This is 
particularly relevant for C and N atoms which are lighter and therefore more 
weakly diffracting. A level C PLAT260 alert is raised for the inorganic 
component due to the large thermal displacement parameters of the chloride 
atoms which arise for the reasons described in the VRF for PLAT241.
;
_vrf_PLAT342_g_a                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.045 Ang.  
RESPONSE: This structure has a combination of heavy, strongly diffracting 
atoms (Cu, In, Cl) and light, weakly diffracting atoms (C, N, H). The light 
elements contribute much less to the total scattering of the crystal, 
meaning that we have less information about their positions and resulting 
in low C-C bond precision. In addition, because the diffraction is relatively 
weak beyond ca. 0.9 Angstroms, it is not possible to pinpoint the location of 
the individual atoms as precicely as would be possible given higher resolution 
data. This is particularly relevant for weakly diffracting C and N atoms and 
therefore also explaines the low C-C bond precision. 
;
# end Validation Reply Form
_audit_creation_date             2020-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl8 Cu1.55 In0.45, 4(C4 N)'
_chemical_formula_sum            'C16 Cl8 Cu1.55 In0.45 N4'
_chemical_formula_weight         681.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1549 0.1679 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3203 1.3289 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.6542 1.3759 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4458(6)
_cell_length_b                   7.6348(6)
_cell_length_c                   15.5065(15)
_cell_angle_alpha                89.970(6)
_cell_angle_beta                 76.106(6)
_cell_angle_gamma                89.921(5)
_cell_volume                     855.71(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  0.4293
_exptl_absorpt_correction_T_min  0.2663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1475 before and 0.0769 after correction. The Ratio of minimum to maximum transmission is 0.6203. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10976
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_min         2.890
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2269
_reflns_number_total             3085
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0905
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1645P)²+0.5734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2586
_refine_ls_wR_factor_ref         0.2790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Cu1, In02}
{Cu2, In01}
2. Restrained distances
 C2-C1
 1.54 with sigma of 0.02
 C7-C6
 1.54 with sigma of 0.02
 C5-C6
 1.54 with sigma of 0.02
 C3-C2
 1.54 with sigma of 0.02
 C4-C3
 1.54 with sigma of 0.02
 C7-C8
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C6, C5, N2, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C1, N1, C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C6 \\sim C5 \\sim N2 \\sim C7 \\sim C8: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C2 \\sim C1 \\sim N1 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(Cu1) = Uanis(In02)
Uanis(Cu2) = Uanis(In01)
5. Others
 Sof(Cu1)=0.5*(1-FVAR(2))
 Sof(In02)=0.5*FVAR(2)
 Sof(Cu2)=0.5*(1-FVAR(3))
 Sof(In01)=0.5*FVAR(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
In01 In 0.000000 1.000000 0.500000 0.0853(6) Uani 0.202(15) 2 d S T P A 1
In02 In 0.500000 0.500000 0.500000 0.0858(6) Uani 0.245(15) 2 d S T P A 1
Cl1 Cl 0.5757(4) 0.4563(3) 0.34832(18) 0.1217(9) Uani 1 1 d . . . . .
Cl2 Cl 0.0757(4) 1.0437(3) 0.34885(18) 0.1201(9) Uani 1 1 d . . . . .
Cl3 Cl 0.2606(4) 0.7487(4) 0.4814(2) 0.1441(13) Uani 1 1 d . . . . .
Cl4 Cl 0.7572(4) 0.7475(4) 0.4813(2) 0.1418(13) Uani 1 1 d . . . . .
N2 N 0.5635(14) 1.0271(11) 0.3642(6) 0.119(3) Uani 1 1 d . U . . .
N1 N 1.0673(14) 0.4736(11) 0.3644(6) 0.119(3) Uani 1 1 d . U . . .
Cu1 Cu 0.500000 0.500000 0.500000 0.0858(6) Uani 0.755(15) 2 d S T P A 2
Cu2 Cu 0.000000 1.000000 0.500000 0.0853(6) Uani 0.798(15) 2 d S T P A 2
C1 C 1.123(4) 0.559(3) 0.2818(11) 0.218(8) Uani 1 1 d D U . . .
C5 C 0.609(4) 0.941(2) 0.2808(10) 0.208(8) Uani 1 1 d D U . . .
C2 C 1.054(5) 0.499(5) 0.2032(13) 0.308(12) Uani 1 1 d D U . . .
C6 C 0.580(5) 1.027(4) 0.1990(12) 0.295(12) Uani 1 1 d D U . . .
C7 C 0.721(6) 0.956(5) 0.1175(14) 0.374(16) Uani 1 1 d D U . . .
C3 C 1.188(5) 0.567(5) 0.1201(15) 0.361(16) Uani 1 1 d D U . . .
C4 C 1.050(7) 0.515(9) 0.065(2) 0.48(3) Uani 1 1 d D U . . .
C8 C 0.636(9) 1.053(8) 0.049(2) 0.51(3) Uani 1 1 d D U . . .


_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
In01 Cl2 2.300(3) . ?
In01 Cl2 2.300(3) 2_576 ?
In01 Cl3 2.692(3) . ?
In01 Cl3 2.692(3) 2_576 ?
In01 Cl4 2.708(4) 2_676 ?
In01 Cl4 2.708(4) 1_455 ?
In02 Cl1 2.307(3) . ?
In02 Cl1 2.307(3) 2_666 ?
In02 Cl3 2.666(3) . ?
In02 Cl3 2.666(3) 2_666 ?
In02 Cl4 2.658(4) . ?
In02 Cl4 2.658(4) 2_666 ?
Cl1 Cu1 2.307(3) . ?
Cl2 Cu2 2.300(3) . ?
Cl3 Cu1 2.666(3) . ?
Cl3 Cu2 2.692(3) . ?
Cl4 Cu1 2.658(4) . ?
N2 C5 1.419(17) . ?
N1 C1 1.409(18) . ?
C1 C2 1.508(18) . ?
C5 C6 1.492(17) . ?
C2 C3 1.520(19) . ?
C6 C7 1.537(19) . ?
C7 C8 1.554(19) . ?
C3 C4 1.542(19) . ?

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
Cl2 In01 Cl2 180.0 . 2_576 ?
Cl2 In01 Cl3 90.00(9) 2_576 2_576 ?
Cl2 In01 Cl3 90.00(9) . . ?
Cl2 In01 Cl3 90.00(9) 2_576 . ?
Cl2 In01 Cl3 90.00(9) . 2_576 ?
Cl2 In01 Cl4 90.03(10) 2_576 2_676 ?
Cl2 In01 Cl4 90.03(10) . 1_455 ?
Cl2 In01 Cl4 89.97(10) . 2_676 ?
Cl2 In01 Cl4 89.97(10) 2_576 1_455 ?
Cl3 In01 Cl3 180.0 . 2_576 ?
Cl3 In01 Cl4 92.08(8) 2_576 1_455 ?
Cl3 In01 Cl4 87.92(8) 2_576 2_676 ?
Cl3 In01 Cl4 92.08(8) . 2_676 ?
Cl3 In01 Cl4 87.92(7) . 1_455 ?
Cl4 In01 Cl4 180.0 2_676 1_455 ?
Cl1 In02 Cl1 180.00(15) . 2_666 ?
Cl1 In02 Cl3 90.08(9) 2_666 . ?
Cl1 In02 Cl3 89.92(9) 2_666 2_666 ?
Cl1 In02 Cl3 89.92(9) . . ?
Cl1 In02 Cl3 90.08(9) . 2_666 ?
Cl1 In02 Cl4 90.10(10) . 2_666 ?
Cl1 In02 Cl4 90.09(10) 2_666 . ?
Cl1 In02 Cl4 89.91(10) . . ?
Cl1 In02 Cl4 89.90(10) 2_666 2_666 ?
Cl3 In02 Cl3 180.0 2_666 . ?
Cl4 In02 Cl3 87.98(8) . . ?
Cl4 In02 Cl3 87.98(8) 2_666 2_666 ?
Cl4 In02 Cl3 92.02(8) . 2_666 ?
Cl4 In02 Cl3 92.02(8) 2_666 . ?
Cl4 In02 Cl4 180.0 2_666 . ?
In02 Cl3 In01 167.99(14) . . ?
Cu1 Cl3 Cu2 167.99(14) . . ?
In02 Cl4 In01 167.94(13) . 1_655 ?
Cl1 Cu1 Cl1 180.00(15) . 2_666 ?
Cl1 Cu1 Cl3 90.08(9) 2_666 . ?
Cl1 Cu1 Cl3 89.92(9) . . ?
Cl1 Cu1 Cl3 90.08(9) . 2_666 ?
Cl1 Cu1 Cl3 89.92(9) 2_666 2_666 ?
Cl1 Cu1 Cl4 90.09(10) 2_666 . ?
Cl1 Cu1 Cl4 89.91(10) . . ?
Cl1 Cu1 Cl4 89.90(10) 2_666 2_666 ?
Cl1 Cu1 Cl4 90.10(10) . 2_666 ?
Cl3 Cu1 Cl3 180.0 2_666 . ?
Cl4 Cu1 Cl3 87.98(8) 2_666 2_666 ?
Cl4 Cu1 Cl3 92.02(8) . 2_666 ?
Cl4 Cu1 Cl3 92.02(8) 2_666 . ?
Cl4 Cu1 Cl3 87.98(8) . . ?
Cl4 Cu1 Cl4 180.0 2_666 . ?
Cl2 Cu2 Cl2 180.0 . 2_576 ?
Cl2 Cu2 Cl3 90.00(9) . . ?
Cl2 Cu2 Cl3 90.00(9) 2_576 . ?
Cl2 Cu2 Cl3 90.00(9) . 2_576 ?
Cl2 Cu2 Cl3 90.00(9) 2_576 2_576 ?
Cl2 Cu2 Cl4 89.97(10) . 2_676 ?
Cl2 Cu2 Cl4 90.03(10) 2_576 2_676 ?
Cl2 Cu2 Cl4 90.03(10) . 1_455 ?
Cl2 Cu2 Cl4 89.97(10) 2_576 1_455 ?
Cl3 Cu2 Cl3 180.0 . 2_576 ?
Cl3 Cu2 Cl4 87.92(7) . 1_455 ?
Cl3 Cu2 Cl4 92.08(8) . 2_676 ?
Cl3 Cu2 Cl4 92.08(8) 2_576 1_455 ?
Cl3 Cu2 Cl4 87.92(8) 2_576 2_676 ?
Cl4 Cu2 Cl4 180.0 2_676 1_455 ?
N1 C1 C2 120.6(18) . . ?
N2 C5 C6 121.2(16) . . ?
C1 C2 C3 107(2) . . ?
C5 C6 C7 109(2) . . ?
C6 C7 C8 95(2) . . ?
C2 C3 C4 90(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_0p78_a
_database_code_depnum_ccdc_archive 'CCDC 2049964'
loop_
_audit_author_name
_audit_author_address
'Bridget Connor'
;Stanford University
United States of America
;
_audit_update_record             
;
2020-12-13 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_audit_creation_date             2020-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cl8 Cu1.56 In0.44), 2(C6 H7 Cl N)'
_chemical_formula_sum            'C12 H14 Cl6 Cu0.78 In0.22 N2'
_chemical_formula_weight         473.77
_chemical_melting_point          ?
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'
In In -0.7276 1.3100 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   7.4183(4)
_cell_length_b                   32.1336(18)
_cell_length_c                   7.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1730.38(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5276
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.984
_cell_measurement_theta_min      2.535
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  0.4302
_exptl_absorpt_correction_T_min  0.3500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0664 after correction. The Ratio of minimum to maximum transmission is 0.8136. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.113
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon II'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1647
_reflns_number_total             1915
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.466
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+29.7803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1434
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2. Shared sites
{In1, Cu01}
3. Uiso/Uaniso restraints and constraints
Uanis(In1) = Uanis(Cu01)
4. Others
 Sof(In1)=0.5*(1-FVAR(2))
 Sof(Cu01)=0.5*FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C3(H3), C6(H6)
5.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu01 Cu 0.500000 0.500000 0.000000 0.0154(3) Uani 0.781(11) 2 d S T P A 1
Cl3 Cl 0.4913(3) 0.75250(5) 0.4296(3) 0.0277(4) Uani 1 1 d . . . . .
Cl2 Cl 0.5452(3) 0.57086(5) -0.0161(3) 0.0270(4) Uani 1 1 d . . . . .
Cl1 Cl 0.2776(4) 0.51126(6) 0.2699(3) 0.0459(7) Uani 1 1 d . . . . .
N1 N 0.5222(10) 0.56920(17) 0.5292(9) 0.0280(15) Uani 1 1 d . . . . .
H1A H 0.455969 0.556200 0.440754 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.478105 0.562489 0.642301 0.034 Uiso 1 1 calc GR . . . .
H1C H 0.639204 0.560880 0.520840 0.034 Uiso 1 1 calc GR . . . .
C1 C 0.5116(11) 0.61462(19) 0.5026(11) 0.0222(14) Uani 1 1 d . . . . .
C2 C 0.6263(11) 0.6393(2) 0.6056(11) 0.0246(16) Uani 1 1 d . . . . .
H2 H 0.707240 0.627201 0.691769 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3832(11) 0.6739(2) 0.3559(10) 0.0225(16) Uani 1 1 d . . . . .
H5 H 0.300752 0.685935 0.270931 0.027 Uiso 1 1 calc R . . . .
C4 C 0.4975(10) 0.69880(19) 0.4576(8) 0.0178(14) Uani 1 1 d . . . . .
C3 C 0.6207(10) 0.6824(2) 0.5801(10) 0.0234(16) Uani 1 1 d . . . . .
H3 H 0.700387 0.700078 0.645994 0.028 Uiso 1 1 calc R . . . .
C6 C 0.3906(10) 0.6308(2) 0.3799(11) 0.0238(16) Uani 1 1 d . . . . .
H6 H 0.312911 0.612978 0.311971 0.029 Uiso 1 1 calc R . . . .
In1 In 0.500000 0.500000 0.000000 0.0154(3) Uani 0.219(11) 2 d S T P A 2


_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
Cu01 Cl2 2.3044(18) . ?
Cu01 Cl2 2.3044(18) 5_665 ?
Cu01 Cl1 2.586(3) . ?
Cu01 Cl1 2.586(3) 5_665 ?
Cu01 Cl1 2.676(3) 4_565 ?
Cu01 Cl1 2.676(3) 8_655 ?
Cl3 C4 1.738(6) . ?
Cl2 In1 2.3044(18) . ?
Cl1 In1 2.586(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.474(8) . ?
C1 C2 1.382(11) . ?
C1 C6 1.367(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(10) . ?
C5 C6 1.399(10) . ?
C4 C3 1.380(10) . ?
C3 H3 0.9500 . ?
C6 H6 0.9500 . ?

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
Cl2 Cu01 Cl2 180.0 . 5_665 ?
Cl2 Cu01 Cl1 93.06(6) 5_665 8_655 ?
Cl2 Cu01 Cl1 90.40(7) . 5_665 ?
Cl2 Cu01 Cl1 89.60(6) 5_665 5_665 ?
Cl2 Cu01 Cl1 90.40(6) 5_665 . ?
Cl2 Cu01 Cl1 93.06(6) . 4_565 ?
Cl2 Cu01 Cl1 86.94(6) . 8_655 ?
Cl2 Cu01 Cl1 89.60(6) . . ?
Cl2 Cu01 Cl1 86.94(6) 5_665 4_565 ?
Cl1 Cu01 Cl1 92.118(16) 5_665 8_655 ?
Cl1 Cu01 Cl1 87.882(16) 5_665 4_565 ?
Cl1 Cu01 Cl1 180.00(8) 8_655 4_565 ?
Cl1 Cu01 Cl1 87.882(16) . 8_655 ?
Cl1 Cu01 Cl1 92.118(16) . 4_565 ?
Cl1 Cu01 Cl1 180.00(9) . 5_665 ?
Cu01 Cl1 Cu01 160.85(9) . 4_465 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
C2 C1 N1 117.6(7) . . ?
C6 C1 N1 119.8(7) . . ?
C6 C1 C2 122.6(6) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.5(7) . . ?
C3 C2 H2 120.7 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(7) . . ?
C6 C5 H5 120.6 . . ?
C5 C4 Cl3 119.8(5) . . ?
C5 C4 C3 122.0(6) . . ?
C3 C4 Cl3 118.2(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(7) . . ?
C4 C3 H3 120.5 . . ?
C1 C6 C5 118.9(7) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
Cl2 In1 Cl2 180.0 . 5_665 ?
Cl2 In1 Cl1 90.40(6) 5_665 . ?
Cl2 In1 Cl1 93.06(6) 5_665 8_655 ?
Cl2 In1 Cl1 90.40(7) . 5_665 ?
Cl2 In1 Cl1 86.94(6) 5_665 4_565 ?
Cl2 In1 Cl1 89.60(6) 5_665 5_665 ?
Cl2 In1 Cl1 89.60(6) . . ?
Cl2 In1 Cl1 93.06(6) . 4_565 ?
Cl2 In1 Cl1 86.94(6) . 8_655 ?
Cl1 In1 Cl1 92.118(16) 5_665 8_655 ?
Cl1 In1 Cl1 87.882(16) . 8_655 ?
Cl1 In1 Cl1 180.00(8) 8_655 4_565 ?
Cl1 In1 Cl1 87.882(16) 5_665 4_565 ?
Cl1 In1 Cl1 180.00(9) . 5_665 ?
Cl1 In1 Cl1 92.118(16) . 4_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p2_c_a
_database_code_depnum_ccdc_archive 'CCDC 2049963'
loop_
_audit_author_name
_audit_author_address
'Bridget Connor'
;Stanford University
United States of America
;
_audit_update_record             
;
2020-12-13 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_p2_c_a              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Cl1 Check 
RESPONSE: The anisotropic displacement parameters of the equatorial 
chloride ligands (Cl1) are elongated along the directions of metal-metal 
connectivity because the disordered Cu(I), Cu(II), and In(III) cations form 
equatorial metal-chloride bonds of significanlty different lengths. This 
leads to values of the equivalent isotropic displacement parameters (Ueq) 
for these equatorial Cl atoms which are larger than the metal centers to 
which they are bonded. The same is true of the axial chloride ligands (Cl2) 
although here the difference in metal-chloride bond length for the Cu(I), 
Cu(II), and In(III) cations is less significant leading to a lower level 
alert.
;
# end Validation Reply Form
_audit_creation_date             2020-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cl8 Cu1.67 In0.33), 2(C6 H7 Cl N)'
_chemical_formula_sum            'C12 H14 Cl6 Cu0.83 In0.17 N2'
_chemical_formula_weight         471.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.1549 0.1679 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3203 1.3289 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.6542 1.3759 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4410(8)
_cell_length_b                   7.5928(4)
_cell_length_c                   7.3130(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.684(2)
_cell_angle_gamma                90
_cell_volume                     890.63(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    300
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.4337
_exptl_absorpt_correction_T_min  0.3739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1466 before and 0.0524 after correction. The Ratio of minimum to maximum transmission is 0.8621. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             469
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29270
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         30.879
_diffrn_reflns_theta_min         2.604
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   
;
Advanced Light Source, station 12.2.1
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2494
_reflns_number_total             2613
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+2.1047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1250
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2. Shared sites
{Cu1, In01}
3. Uiso/Uaniso restraints and constraints
Uanis(Cu1) = Uanis(In01)
4. Others
 Sof(Cu1)=0.5*(1-FVAR(2))
 Sof(In01)=0.5*FVAR(2)
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C8)=Sof(H8)=Sof(C7)=Sof(H7)=1-FVAR(2)
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C3(H3), C2(H2), C9(H9), C10(H10), C8(H8), C7(H7)
5.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
In01 In 1.000000 0.500000 0.500000 0.03906(18) Uani 0.167(6) 2 d S T P A 1
Cl2 Cl 0.85975(6) 0.45250(17) 0.43101(17) 0.0672(3) Uani 1 1 d . . . . .
Cl3 Cl 0.49742(8) -0.0514(3) 0.2518(2) 0.0946(5) Uani 1 1 d . . . . .
Cl1 Cl 0.97769(8) 0.7495(3) 0.73994(19) 0.0933(5) Uani 1 1 d . . . . .
N1 N 0.8645(2) 0.0267(5) 0.4320(6) 0.0653(10) Uani 1 1 d . . . . .
H1A H 0.885809 -0.021329 0.341842 0.078 Uiso 1 1 calc GR . . . .
H1B H 0.886277 -0.025342 0.540764 0.078 Uiso 1 1 calc GR . . . .
H1C H 0.876489 0.141162 0.440276 0.078 Uiso 1 1 calc GR . . . .
C1 C 0.7739(2) 0.0032(5) 0.3878(5) 0.0491(8) Uani 1 1 d . . . . .
C4 C 0.6052(2) -0.0300(6) 0.3054(6) 0.0578(10) Uani 1 1 d . . . . .
C5 C 0.6410(3) 0.0922(8) 0.2127(8) 0.0593(14) Uani 0.753(6) 1 d . . . B 1
H5 H 0.608159 0.164024 0.122709 0.071 Uiso 0.753(6) 1 calc R . . B 1
C6 C 0.7268(3) 0.1086(8) 0.2537(7) 0.0573(13) Uani 0.753(6) 1 d . . . B 1
H6 H 0.752381 0.190746 0.190463 0.069 Uiso 0.753(6) 1 calc R . . B 1
C3 C 0.6510(4) -0.1317(9) 0.4400(9) 0.0731(18) Uani 0.753(6) 1 d . . . B 1
H3 H 0.625037 -0.211244 0.505311 0.088 Uiso 0.753(6) 1 calc R . . B 1
C2 C 0.7378(4) -0.1172(8) 0.4811(8) 0.0670(16) Uani 0.753(6) 1 d . . . B 1
H2 H 0.770282 -0.189333 0.571175 0.080 Uiso 0.753(6) 1 calc R . . B 1
Cu1 Cu 1.000000 0.500000 0.500000 0.03906(18) Uani 0.833(6) 2 d S T P A 2
C9 C 0.7261(9) 0.111(3) 0.476(3) 0.062(4) Uani 0.247(6) 1 d . . . B 2
H9 H 0.750242 0.195280 0.562887 0.074 Uiso 0.247(6) 1 calc R . . B 2
C10 C 0.6410(9) 0.086(3) 0.428(3) 0.072(5) Uani 0.247(6) 1 d . . . B 2
H10 H 0.607587 0.156071 0.485961 0.086 Uiso 0.247(6) 1 calc R . . B 2
C8 C 0.6536(11) -0.146(3) 0.206(3) 0.074(6) Uani 0.247(6) 1 d . . . B 2
H8 H 0.629001 -0.229615 0.118783 0.088 Uiso 0.247(6) 1 calc R . . B 2
C7 C 0.7386(12) -0.119(3) 0.255(3) 0.079(6) Uani 0.247(6) 1 d . . . B 2
H7 H 0.773018 -0.185304 0.196937 0.095 Uiso 0.247(6) 1 calc R . . B 2


_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
In01 Cl2 2.2782(10) . ?
In01 Cl2 2.2782(10) 3_766 ?
In01 Cl1 2.6619(19) 3_766 ?
In01 Cl1 2.6619(19) . ?
In01 Cl1 2.6574(19) 2_746 ?
In01 Cl1 2.6574(19) 4_575 ?
Cl2 Cu1 2.2782(10) . ?
Cl3 C4 1.736(4) . ?
Cl1 Cu1 2.6619(19) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.464(5) . ?
C1 C6 1.366(6) . ?
C1 C2 1.354(7) . ?
C1 C9 1.386(18) . ?
C1 C7 1.37(2) . ?
C4 C5 1.357(7) . ?
C4 C3 1.344(8) . ?
C4 C10 1.30(2) . ?
C4 C8 1.479(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(7) . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.397(9) . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.38(2) . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.38(2) . ?
C7 H7 0.9300 . ?

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
Cl2 In01 Cl2 180.0 . 3_766 ?
Cl2 In01 Cl1 91.10(4) 3_766 4_575 ?
Cl2 In01 Cl1 91.10(4) . 2_746 ?
Cl2 In01 Cl1 88.82(4) 3_766 3_766 ?
Cl2 In01 Cl1 88.82(4) . . ?
Cl2 In01 Cl1 91.18(4) 3_766 . ?
Cl2 In01 Cl1 88.90(4) . 4_575 ?
Cl2 In01 Cl1 88.90(4) 3_766 2_746 ?
Cl2 In01 Cl1 91.18(4) . 3_766 ?
Cl1 In01 Cl1 180.0 3_766 . ?
Cl1 In01 Cl1 180.0 4_575 2_746 ?
Cl1 In01 Cl1 93.150(8) 2_746 . ?
Cl1 In01 Cl1 86.850(8) 2_746 3_766 ?
Cl1 In01 Cl1 86.850(8) 4_575 . ?
Cl1 In01 Cl1 93.150(8) 4_575 3_766 ?
In01 Cl1 In01 164.53(6) 2_756 . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
C6 C1 N1 118.4(4) . . ?
C2 C1 N1 120.6(4) . . ?
C2 C1 C6 121.0(4) . . ?
C9 C1 N1 118.6(7) . . ?
C7 C1 N1 119.4(8) . . ?
C7 C1 C9 121.9(10) . . ?
C5 C4 Cl3 118.9(4) . . ?
C3 C4 Cl3 119.5(4) . . ?
C3 C4 C5 121.6(4) . . ?
C10 C4 Cl3 120.3(7) . . ?
C10 C4 C8 121.9(10) . . ?
C8 C4 Cl3 117.8(8) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(5) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 119.6(5) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C1 C2 C3 119.0(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
Cl2 Cu1 Cl2 180.0 . 3_766 ?
Cl2 Cu1 Cl1 91.10(4) . 2_746 ?
Cl2 Cu1 Cl1 88.90(4) 3_766 2_746 ?
Cl2 Cu1 Cl1 88.82(4) 3_766 3_766 ?
Cl2 Cu1 Cl1 88.82(4) . . ?
Cl2 Cu1 Cl1 91.18(4) 3_766 . ?
Cl2 Cu1 Cl1 88.90(4) . 4_575 ?
Cl2 Cu1 Cl1 91.18(4) . 3_766 ?
Cl2 Cu1 Cl1 91.10(4) 3_766 4_575 ?
Cl1 Cu1 Cl1 180.0 3_766 . ?
Cl1 Cu1 Cl1 180.0 4_575 2_746 ?
Cl1 Cu1 Cl1 93.150(8) 2_746 . ?
Cl1 Cu1 Cl1 93.150(8) 4_575 3_766 ?
Cl1 Cu1 Cl1 86.850(8) 4_575 . ?
Cl1 Cu1 Cl1 86.850(8) 2_746 3_766 ?
C1 C9 H9 121.6 . . ?
C10 C9 C1 116.8(16) . . ?
C10 C9 H9 121.6 . . ?
C4 C10 C9 123.1(17) . . ?
C4 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C4 C8 H8 123.0 . . ?
C7 C8 C4 114.1(16) . . ?
C7 C8 H8 123.0 . . ?
C1 C7 C8 122.1(16) . . ?
C1 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
