# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_4-Pt
_database_code_depnum_ccdc_archive 'CCDC 1453192'
_audit_update_record             
;
2016-03-11 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H28 As2 Cl2 Pt'
_chemical_formula_moiety         'C32 H28 As2 Cl2 Pt'
_chemical_formula_weight         828.41
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
_space_group_IT_number           36
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,+Z
3 +X,-Y,1/2+Z
4 -X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,+Z
7 1/2+X,1/2-Y,1/2+Z
8 1/2-X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   19.081(12)
_cell_length_b                   22.404(14)
_cell_length_c                   8.210(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3510(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5198
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592.00
_exptl_absorpt_coefficient_mu    6.023
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_T_max  0.300

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            17528
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_theta_max         27.245
_diffrn_reflns_theta_min         3.076
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3946
_reflns_number_gt                3492
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1395
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3946
_refine_ls_number_parameters     169
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0789P)²+1.8625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.007
_refine_diff_density_max         1.92
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.673(14)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5 0.34138(3) 0.43714(10) 0.0372(2) Uani 1 4 d . . .
As1 As 0.40615(7) 0.32050(8) 0.61306(16) 0.0387(3) Uani 1 8 d . . .
Cl18 Cl 0.4137(2) 0.3642(2) 0.2463(5) 0.0556(10) Uani 1 8 d . . .
C1 C 0.4216(9) 0.3088(8) 0.8445(19) 0.052(4) Uani 1 8 d . . .
C2 C 0.3793(9) 0.2132(8) 0.423(3) 0.062(4) Uani 1 8 d . . .
C3 C 0.2930(8) 0.2340(8) 0.624(2) 0.051(4) Uani 1 8 d . . .
C4 C 0.4290(10) 0.2015(9) 0.935(3) 0.072(5) Uani 1 8 d . . .
C5 C 0.2571(11) 0.1819(11) 0.584(3) 0.077(6) Uani 1 8 d . . .
C6 C 0.2749(9) 0.3817(10) 0.532(2) 0.062(5) Uani 1 8 d . . .
C7 C 0.4636(9) 0.2528(9) 0.8899(19) 0.060(4) Uani 1 8 d . . .
C8 C 0.3372(8) 0.3845(7) 0.617(2) 0.049(3) Uani 1 8 d . . .
C9 C 0.2296(12) 0.4298(14) 0.532(3) 0.093(9) Uani 1 8 d . . .
C11 C 0.2870(12) 0.1448(9) 0.448(5) 0.087(6) Uani 1 8 d . . .
C12 C 0.2415(13) 0.4807(10) 0.625(3) 0.087(7) Uani 1 8 d . . .
C14 C 0.3542(9) 0.2506(8) 0.5498(19) 0.048(4) Uani 1 8 d . . .
C15 C 0.4635(11) 0.1489(10) 0.978(3) 0.089(9) Uani 1 8 d . . .
C16 C 0.3469(13) 0.1617(9) 0.380(3) 0.079(7) Uani 1 8 d . . .
C17 C 0.3526(11) 0.4355(9) 0.704(2) 0.067(5) Uani 1 8 d . . .
C18 C 0.3063(14) 0.4841(10) 0.698(4) 0.103(10) Uani 1 8 d . . .
H1A H 0.44604 0.34342 0.88686 0.0622 Uiso 1 8 calc R . .
H1B H 0.37641 0.3068 0.8982 0.0622 Uiso 1 8 calc R . .
H2 H 0.41966 0.22444 0.36753 0.0745 Uiso 1 8 calc R . .
H3 H 0.2747 0.25848 0.70519 0.0613 Uiso 1 8 calc R . .
H4 H 0.38031 0.20187 0.93561 0.0870 Uiso 1 8 calc R . .
H5 H 0.21653 0.17061 0.63905 0.0928 Uiso 1 8 calc R . .
H6 H 0.26333 0.34737 0.47439 0.0740 Uiso 1 8 calc R . .
H9 H 0.18944 0.42794 0.4684 0.1119 Uiso 1 8 calc R . .
H11 H 0.26389 0.11079 0.41163 0.1047 Uiso 1 8 calc R . .
H12 H 0.20796 0.51055 0.63614 0.1041 Uiso 1 8 calc R . .
H15 H 0.43845 0.11484 1.00677 0.1065 Uiso 1 8 calc R . .
H16 H 0.36725 0.13754 0.30149 0.0950 Uiso 1 8 calc R . .
H17 H 0.39317 0.43756 0.76648 0.0803 Uiso 1 8 calc R . .
H18 H 0.31985 0.51996 0.7453 0.1237 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 As1 2.3477(18) yes . .
Pt1 As1 2.3477(18) yes . 2_655
Pt1 Cl18 2.331(4) yes . .
Pt1 Cl18 2.331(4) yes . 2_655
As1 C1 1.940(16) yes . .
As1 C8 1.946(16) yes . .
As1 C14 1.924(17) yes . .
C1 C7 1.53(3) yes . .
C2 C14 1.42(3) yes . .
C2 C16 1.36(3) yes . .
C3 C5 1.39(3) yes . .
C3 C14 1.37(2) yes . .
C4 C7 1.37(3) yes . .
C4 C15 1.40(3) yes . .
C5 C11 1.51(4) yes . .
C6 C8 1.38(2) yes . .
C6 C9 1.38(3) yes . .
C7 C7 1.39(2) yes . 2_655
C8 C17 1.38(3) yes . .
C9 C12 1.39(4) yes . .
C11 C16 1.32(4) yes . .
C12 C18 1.38(4) yes . .
C15 C15 1.39(3) yes . 2_655
C17 C18 1.40(3) yes . .
C1 H1A 0.970 no . .
C1 H1B 0.970 no . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C9 H9 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
As1 Pt1 As1 99.42(7) yes . . 2_655
As1 Pt1 Cl18 85.31(11) yes . . .
As1 Pt1 Cl18 175.27(11) yes . . 2_655
As1 Pt1 Cl18 175.27(11) yes 2_655 . .
As1 Pt1 Cl18 85.31(11) yes 2_655 . 2_655
Cl18 Pt1 Cl18 89.96(15) yes . . 2_655
Pt1 As1 C1 120.9(5) yes . . .
Pt1 As1 C8 112.2(5) yes . . .
Pt1 As1 C14 112.9(5) yes . . .
C1 As1 C8 100.8(7) yes . . .
C1 As1 C14 103.4(7) yes . . .
C8 As1 C14 104.8(7) yes . . .
As1 C1 C7 115.4(11) yes . . .
C14 C2 C16 122.6(18) yes . . .
C5 C3 C14 122.9(17) yes . . .
C7 C4 C15 123.2(18) yes . . .
C3 C5 C11 116.8(18) yes . . .
C8 C6 C9 120(2) yes . . .
C1 C7 C4 119.8(16) yes . . .
C1 C7 C7 121.5(17) yes . . 2_655
C4 C7 C7 118.7(18) yes . . 2_655
As1 C8 C6 122.8(14) yes . . .
As1 C8 C17 118.3(13) yes . . .
C6 C8 C17 118.8(17) yes . . .
C6 C9 C12 123(2) yes . . .
C5 C11 C16 119(2) yes . . .
C9 C12 C18 115(2) yes . . .
As1 C14 C2 120.3(12) yes . . .
As1 C14 C3 122.7(12) yes . . .
C2 C14 C3 117.0(15) yes . . .
C4 C15 C15 118(2) yes . . 2_655
C2 C16 C11 122(2) yes . . .
C8 C17 C18 119(2) yes . . .
C12 C18 C17 123(2) yes . . .
As1 C1 H1A 108.427 no . . .
As1 C1 H1B 108.436 no . . .
C7 C1 H1A 108.434 no . . .
C7 C1 H1B 108.445 no . . .
H1A C1 H1B 107.478 no . . .
C14 C2 H2 118.710 no . . .
C16 C2 H2 118.727 no . . .
C5 C3 H3 118.553 no . . .
C14 C3 H3 118.571 no . . .
C7 C4 H4 118.388 no . . .
C15 C4 H4 118.389 no . . .
C3 C5 H5 121.611 no . . .
C11 C5 H5 121.624 no . . .
C8 C6 H6 119.880 no . . .
C9 C6 H6 119.875 no . . .
C6 C9 H9 118.659 no . . .
C12 C9 H9 118.671 no . . .
C5 C11 H11 120.660 no . . .
C16 C11 H11 120.666 no . . .
C9 C12 H12 122.253 no . . .
C18 C12 H12 122.254 no . . .
C4 C15 H15 120.959 no . . .
C15 C15 H15 120.954 no 2_655 . .
C2 C16 H16 119.028 no . . .
C11 C16 H16 119.037 no . . .
C8 C17 H17 120.347 no . . .
C18 C17 H17 120.333 no . . .
C12 C18 H18 118.708 no . . .
C17 C18 H18 118.708 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
As1 Pt1 As1 C1 -11.62(11) no . . 2_655 2_655
As1 Pt1 As1 C8 -130.33(7) no . . 2_655 2_655
As1 Pt1 As1 C14 111.50(8) no . . 2_655 2_655
As1 Pt1 As1 C1 11.62(11) no 2_655 . . .
As1 Pt1 As1 C8 130.33(7) no 2_655 . . .
As1 Pt1 As1 C14 -111.50(8) no 2_655 . . .
Cl18 Pt1 As1 C1 -168.28(16) no . . . .
Cl18 Pt1 As1 C8 -49.56(14) no . . . .
Cl18 Pt1 As1 C14 68.60(15) no . . . .
Cl18 Pt1 As1 C1 168.28(16) no 2_655 . 2_655 2_655
Cl18 Pt1 As1 C8 49.56(14) no 2_655 . 2_655 2_655
Cl18 Pt1 As1 C14 -68.60(15) no 2_655 . 2_655 2_655
Pt1 As1 C1 C7 -66.8(11) no . . . .
Pt1 As1 C8 C6 101.2(11) no . . . .
Pt1 As1 C8 C17 -76.8(11) no . . . .
Pt1 As1 C14 C2 8.5(12) no . . . .
Pt1 As1 C14 C3 -172.7(9) no . . . .
C1 As1 C8 C6 -128.8(12) no . . . .
C1 As1 C8 C17 53.2(12) no . . . .
C8 As1 C1 C7 168.9(10) no . . . .
C1 As1 C14 C2 -123.9(11) no . . . .
C1 As1 C14 C3 55.0(13) no . . . .
C14 As1 C1 C7 60.7(11) no . . . .
C8 As1 C14 C2 130.9(11) no . . . .
C8 As1 C14 C3 -50.3(13) no . . . .
C14 As1 C8 C6 -21.6(13) no . . . .
C14 As1 C8 C17 160.3(10) no . . . .
As1 C1 C7 C4 -96.5(14) no . . . .
As1 C1 C7 C7 84.7(16) no . . . 2_655
C14 C2 C16 C11 4(3) no . . . .
C16 C2 C14 As1 176.1(17) no . . . .
C16 C2 C14 C3 -3(3) no . . . .
C5 C3 C14 As1 -176.8(15) no . . . .
C5 C3 C14 C2 2(2) no . . . .
C14 C3 C5 C11 -2(3) no . . . .
C7 C4 C15 C15 1(4) no . . . 2_655
C15 C4 C7 C1 -179.6(19) no . . . .
C15 C4 C7 C7 -1(3) no . . . 2_655
C3 C5 C11 C16 4(3) no . . . .
C8 C6 C9 C12 -4(3) no . . . .
C9 C6 C8 As1 -176.7(17) no . . . .
C9 C6 C8 C17 1(3) no . . . .
C1 C7 C7 C1 0(2) no . . 2_655 2_655
C1 C7 C7 C4 178.9(12) no . . 2_655 2_655
C4 C7 C7 C1 -178.9(16) no . . 2_655 2_655
C4 C7 C7 C4 0(2) no . . 2_655 2_655
As1 C8 C17 C18 174.9(11) no . . . .
C6 C8 C17 C18 -3(3) no . . . .
C6 C9 C12 C18 9(4) no . . . .
C5 C11 C16 C2 -4(4) no . . . .
C9 C12 C18 C17 -11(4) no . . . .
C4 C15 C15 C4 0(4) no . . 2_655 2_655
C8 C17 C18 C12 8(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 C8 3.571(16) no . 2_655
Pt1 C14 3.568(17) no . 2_655
Cl18 C6 3.559(19) no . .
Cl18 C8 3.403(17) no . .
C1 C1 2.99(2) no . 2_655
C1 C3 3.48(2) no . .
C1 C17 3.33(3) no . .
C2 C5 2.77(3) no . .
C3 C6 3.41(3) no . .
C3 C8 3.48(2) no . .
C3 C16 2.77(3) no . .
C4 C4 2.71(3) no . 2_655
C6 C14 3.31(3) no . .
C6 C18 2.73(3) no . .
C7 C14 3.49(2) no . .
C7 C15 2.81(3) no . 2_655
C8 C12 2.83(3) no . .
C9 C17 2.74(3) no . .
C11 C14 2.82(3) no . .
Cl18 C1 3.528(17) no . 1_554
C1 Cl18 3.528(17) no . 1_556
Pt1 H2 3.0888 no . .
Pt1 H2 3.0888 no . 2_655
As1 H2 2.9599 no . .
As1 H3 2.9655 no . .
As1 H6 3.0142 no . .
As1 H17 2.9199 no . .
Cl18 H2 3.2882 no . .
Cl18 H6 3.4466 no . .
C1 H1A 2.6647 no . 2_655
C1 H3 3.2305 no . .
C1 H4 2.6301 no . .
C1 H17 3.0050 no . .
C2 H3 3.2205 no . .
C2 H11 3.1823 no . .
C3 H1B 3.2017 no . .
C3 H2 3.2139 no . .
C3 H4 3.1341 no . .
C3 H6 2.8795 no . .
C3 H11 3.3124 no . .
C4 H1A 3.2195 no . .
C4 H1B 2.5808 no . .
C4 H15 3.2428 no . 2_655
C5 H16 3.2863 no . .
C6 H3 3.1058 no . .
C6 H12 3.2697 no . .
C6 H17 3.2193 no . .
C7 H1A 2.6642 no . 2_655
C7 H1B 3.2848 no . 2_655
C7 H4 3.2113 no . 2_655
C7 H15 3.2710 no . .
C8 H1A 3.1747 no . .
C8 H1B 2.9885 no . .
C8 H3 3.1500 no . .
C8 H9 3.2219 no . .
C8 H18 3.2303 no . .
C9 H18 3.1784 no . .
C11 H2 3.1658 no . .
C11 H3 3.3169 no . .
C12 H6 3.2586 no . .
C12 H17 3.2661 no . .
C14 H1B 3.1536 no . .
C14 H4 3.3872 no . .
C14 H5 3.2637 no . .
C14 H6 2.8441 no . .
C14 H16 3.2613 no . .
C15 H4 3.2268 no . 2_655
C16 H5 3.2760 no . .
C17 H1A 3.1118 no . .
C17 H1B 3.3246 no . .
C17 H6 3.2172 no . .
C17 H12 3.2795 no . .
C18 H9 3.1783 no . .
H1A H1A 2.0593 no . 2_655
H1A H1B 3.4871 no . 2_655
H1A H4 3.4337 no . .
H1A H17 2.5382 no . .
H1B H3 2.7294 no . .
H1B H4 2.3720 no . .
H1B H17 3.1390 no . .
H2 H2 3.0660 no . 2_655
H2 H16 2.2549 no . .
H3 H4 3.0411 no . .
H3 H5 2.3243 no . .
H3 H6 2.7574 no . .
H4 H15 2.3181 no . .
H5 H11 2.4696 no . .
H6 H9 2.2910 no . .
H9 H12 2.3338 no . .
H11 H16 2.2509 no . .
H12 H18 2.3251 no . .
H15 H15 2.3489 no . 2_655
H17 H18 2.3228 no . .
Cl18 H1A 3.0504 no . 1_554
Cl18 H1B 3.2134 no . 1_554
Cl18 H5 2.7487 no . 8_554
Cl18 H18 3.1521 no . 3_564
C2 H3 3.4997 no . 8_554
C3 H6 3.5688 no . 8_555
C4 H2 3.5961 no . 1_556
C4 H16 3.5384 no . 1_556
C5 H1B 2.9805 no . 8_554
C5 H3 3.4402 no . 8_554
C5 H6 3.2925 no . 8_555
C6 H4 3.5923 no . 8_554
C6 H5 3.4365 no . 8_554
C6 H11 3.2076 no . 8_555
C6 H16 3.5267 no . 8_555
C6 H18 3.3358 no . 3_564
C8 H11 3.0979 no . 8_555
C9 H11 3.2452 no . 8_555
C9 H12 3.5418 no . 3_564
C9 H15 3.3649 no . 8_554
C9 H16 3.2505 no . 8_555
C9 H18 3.1295 no . 3_564
C11 H1B 3.3260 no . 8_554
C11 H3 3.1694 no . 8_554
C11 H12 3.3840 no . 6_545
C12 H11 3.4005 no . 6_555
C12 H11 3.1245 no . 8_555
C12 H18 3.4549 no . 3_564
C15 H9 3.3894 no . 8_555
C15 H16 3.2365 no . 1_556
C16 H3 3.2632 no . 8_554
C17 H11 2.9855 no . 8_555
C18 H11 3.0632 no . 8_555
H1A Cl18 3.0504 no . 1_556
H1B Cl18 3.2134 no . 1_556
H1B C5 2.9805 no . 8_555
H1B C11 3.3260 no . 8_555
H1B H5 2.7039 no . 8_555
H1B H11 3.2539 no . 8_555
H2 C4 3.5961 no . 1_554
H3 C2 3.4997 no . 8_555
H3 C5 3.4402 no . 8_555
H3 C11 3.1694 no . 8_555
H3 C16 3.2632 no . 8_555
H3 H6 3.3218 no . 8_555
H3 H11 3.4630 no . 8_555
H4 C6 3.5923 no . 8_555
H4 H6 2.9716 no . 8_555
H4 H9 3.2096 no . 8_555
H4 H16 3.3410 no . 1_556
H5 Cl18 2.7487 no . 8_555
H5 C6 3.4365 no . 8_555
H5 H1B 2.7039 no . 8_554
H5 H6 2.8088 no . 8_555
H5 H18 3.5544 no . 6_545
H6 C3 3.5688 no . 8_554
H6 C5 3.2925 no . 8_554
H6 H3 3.3218 no . 8_554
H6 H4 2.9716 no . 8_554
H6 H5 2.8088 no . 8_554
H9 C15 3.3894 no . 8_554
H9 H4 3.2096 no . 8_554
H9 H12 3.0765 no . 3_564
H9 H15 2.6407 no . 8_554
H9 H16 3.2864 no . 8_555
H9 H18 3.3029 no . 3_564
H11 C6 3.2076 no . 8_554
H11 C8 3.0979 no . 8_554
H11 C9 3.2452 no . 8_554
H11 C12 3.4005 no . 6_545
H11 C12 3.1245 no . 8_554
H11 C17 2.9855 no . 8_554
H11 C18 3.0632 no . 8_554
H11 H1B 3.2539 no . 8_554
H11 H3 3.4630 no . 8_554
H11 H12 2.9545 no . 6_545
H11 H12 3.5769 no . 8_554
H11 H17 3.4022 no . 8_554
H12 C9 3.5418 no . 3_565
H12 C11 3.3840 no . 6_555
H12 H9 3.0765 no . 3_565
H12 H11 2.9545 no . 6_555
H12 H11 3.5769 no . 8_555
H15 C9 3.3649 no . 8_555
H15 H9 2.6407 no . 8_555
H15 H16 2.8211 no . 1_556
H16 C4 3.5384 no . 1_554
H16 C6 3.5267 no . 8_554
H16 C9 3.2505 no . 8_554
H16 C15 3.2365 no . 1_554
H16 H4 3.3410 no . 1_554
H16 H9 3.2864 no . 8_554
H16 H15 2.8211 no . 1_554
H17 H11 3.4022 no . 8_555
H18 Cl18 3.1521 no . 3_565
H18 C6 3.3358 no . 3_565
H18 C9 3.1295 no . 3_565
H18 C12 3.4549 no . 3_565
H18 H5 3.5544 no . 6_555
H18 H9 3.3029 no . 3_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.054 98 34 methanol
2 0.000 0.500 -0.025 273 89 dichloromethane
3 0.500 1.000 -0.025 273 89 methanol
4 0.500 0.500 -0.055 98 34 dichloromethane
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==============================================================================
#     End of CIF
#==============================================================================
