# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C80VClpl2
_database_code_depnum_ccdc_archive 'CCDC 1014799'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov' 'Moscow State University'
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 Cl28'
_chemical_formula_weight         1905.36

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   17.1370(10)
_cell_length_b                   23.973(2)
_cell_length_c                   15.0080(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.389(8)
_cell_angle_gamma                90
_cell_volume                     6165.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25000
_cell_measurement_theta_min      4
_cell_measurement_theta_max      34

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_F_000             3728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.160
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.85507
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'BL 14.2, PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46192
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.757
_diffrn_reflns_theta_max         35.727
_diffrn_reflns_theta_full        30.560
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             7328
_reflns_number_gt                6819
_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       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_vrf_PLAT029_C80VClpl2           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.944 Why?
RESPONSE: the use of a square detector can be responsible for some incompleteness.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+47.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7328
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_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
Cl1 Cl 0.55198(19) 0.49540(7) 0.83121(19) 0.0205(7) Uani 0.79(2) 1 d . . P . .
Cl1A Cl 0.5738(12) 0.4940(5) 0.801(2) 0.053(4) Uani 0.21(2) 1 d . . P . .
Cl2 Cl 0.51237(16) 0.37793(19) 1.09955(19) 0.0207(7) Uani 0.840(19) 1 d . . P .
.
Cl2A Cl 0.4976(9) 0.3593(10) 1.1174(10) 0.028(3) Uani 0.160(19) 1 d . . P . .
Cl3 Cl 0.65014(4) 0.29114(3) 1.09527(4) 0.02233(15) Uani 1 1 d . . . . .
Cl4 Cl 0.49996(5) 0.21663(3) 1.14476(4) 0.02440(16) Uani 1 1 d . . . . .
Cl5 Cl 0.62396(4) 0.14187(3) 1.05474(4) 0.02069(14) Uani 1 1 d . . . . .
Cl6 Cl 0.29041(4) -0.00725(3) 0.82316(5) 0.02394(16) Uani 1 1 d . . . . .
Cl7 Cl 0.33754(4) -0.01462(3) 0.62041(5) 0.02498(16) Uani 1 1 d . . . . .
Cl8 Cl 0.30673(5) 0.40302(3) 0.56026(5) 0.0176(2) Uani 0.810(2) 1 d . . P . .
Cl8A Cl 0.6166(4) 0.4254(2) 0.9963(4) 0.0469(14) Uani 0.190(2) 1 d . . P . .
Cl9 Cl 0.35538(5) 0.44655(3) 0.92773(5) 0.0170(2) Uani 0.810(2) 1 d . . P . .
Cl9A Cl 0.4460(3) 0.4686(2) 0.9461(3) 0.0412(13) Uani 0.190(2) 1 d . . P . .
Cl10 Cl 0.22840(4) 0.11743(3) 0.91597(5) 0.02178(15) Uani 1 1 d . . . . .
Cl11 Cl 0.20008(4) 0.08852(3) 0.70923(5) 0.02097(14) Uani 1 1 d . . . . .
Cl12 Cl 0.18875(4) 0.22328(3) 0.82082(5) 0.01887(14) Uani 1 1 d . . . . .
Cl13 Cl 0.21474(4) 0.35334(3) 0.78524(5) 0.02195(15) Uani 1 1 d . . . . .
Cl14 Cl 0.49414(5) -0.05112(3) 0.85157(5) 0.02597(16) Uani 1 1 d . . . . .
C1 C 0.52582(17) 0.42621(11) 0.79391(18) 0.0176(5) Uani 1 1 d . . . . .
C2 C 0.48781(19) 0.39690(13) 0.8719(2) 0.0229(6) Uani 1 1 d . . . . .
C3 C 0.54170(18) 0.37026(12) 0.9238(2) 0.0222(6) Uani 1 1 d . . . . .
C4 C 0.51975(17) 0.33458(11) 1.00333(17) 0.0175(5) Uani 1 1 d . . . . .
C5 C 0.57518(17) 0.28275(11) 1.01483(17) 0.0160(5) Uani 1 1 d . . . . .
C6 C 0.52162(17) 0.23099(11) 1.03151(17) 0.0160(5) Uani 1 1 d . . . . .
C7 C 0.56077(16) 0.18111(11) 0.98164(17) 0.0154(5) Uani 1 1 d . . . . .
C8 C 0.50145(17) 0.14311(11) 0.93799(17) 0.0158(5) Uani 1 1 d . . . . .
C9 C 0.52834(16) 0.09584(11) 0.89374(17) 0.0154(5) Uani 1 1 d . . . . .
C10 C 0.47751(17) 0.05869(11) 0.85047(18) 0.0168(5) Uani 1 1 d . . . . .
C11 C 0.40076(16) 0.07307(11) 0.84030(18) 0.0165(5) Uani 1 1 d . . . . .
C12 C 0.34478(16) 0.04748(11) 0.77542(19) 0.0176(5) Uani 1 1 d . . . . .
C13 C 0.39140(17) 0.03152(11) 0.69054(19) 0.0182(5) Uani 1 1 d . . . . .
C14 C 0.39580(17) 0.08791(11) 0.64524(18) 0.0164(5) Uani 1 1 d . . . . .
C15 C 0.34684(16) 0.12670(11) 0.67841(18) 0.0158(5) Uani 1 1 d . . . . .
C16 C 0.35098(15) 0.18673(11) 0.66291(17) 0.0141(5) Uani 1 1 d . . . . .
C17 C 0.38922(16) 0.20991(11) 0.58761(17) 0.0149(5) Uani 1 1 d . . . . .
C18 C 0.38847(16) 0.26682(11) 0.57261(16) 0.0144(5) Uani 1 1 d . . . . .
C19 C 0.36100(17) 0.30431(11) 0.63585(17) 0.0163(5) Uani 1 1 d . . . . .
C20 C 0.38186(18) 0.36541(12) 0.62365(19) 0.0213(6) Uani 1 1 d . . . . .
C21 C 0.40072(18) 0.39161(11) 0.71185(18) 0.0190(5) Uani 1 1 d . . . . .
C22 C 0.36931(16) 0.37282(11) 0.78689(18) 0.0163(5) Uani 1 1 d . . . . .
C23 C 0.40293(18) 0.38531(12) 0.87694(19) 0.0213(6) Uani 1 1 d . . . . .
C24 C 0.38834(17) 0.33077(11) 0.92343(18) 0.0176(5) Uani 1 1 d . . . . .
C25 C 0.44340(17) 0.30709(11) 0.97967(17) 0.0168(5) Uani 1 1 d . . . . .
C26 C 0.44703(16) 0.24970(11) 0.98707(17) 0.0163(5) Uani 1 1 d . . . . .
C27 C 0.39592(16) 0.21509(11) 0.94071(17) 0.0158(5) Uani 1 1 d . . . . .
C28 C 0.42279(16) 0.15820(11) 0.92447(17) 0.0154(5) Uani 1 1 d . . . . .
C29 C 0.37598(16) 0.12392(11) 0.87250(18) 0.0163(5) Uani 1 1 d . . . . .
C30 C 0.29826(16) 0.14009(11) 0.83445(17) 0.0151(5) Uani 1 1 d . . . . .
C31 C 0.29568(16) 0.10193(11) 0.74967(19) 0.0164(5) Uani 1 1 d . . . . .
C32 C 0.29122(15) 0.20436(10) 0.81724(17) 0.0144(5) Uani 1 1 d . . . . .
C33 C 0.32189(15) 0.22467(11) 0.72653(17) 0.0145(5) Uani 1 1 d . . . . .
C34 C 0.32856(16) 0.28313(11) 0.71436(17) 0.0151(5) Uani 1 1 d . . . . .
C35 C 0.31258(17) 0.32401(11) 0.78963(18) 0.0168(5) Uani 1 1 d . . . . .
C36 C 0.33638(16) 0.29667(11) 0.87669(17) 0.0167(5) Uani 1 1 d . . . . .
C37 C 0.33665(16) 0.23863(11) 0.88670(17) 0.0155(5) Uani 1 1 d . . . . .
C38 C 0.51739(17) 0.01342(11) 0.7988(2) 0.0193(5) 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
Cl1 Cl1A 0.59(3) . ?
Cl1 C1 1.806(3) . ?
Cl1A C1 1.824(8) . ?
Cl2 Cl2A 0.58(3) . ?
Cl2 C4 1.784(3) . ?
Cl2A C4 1.854(11) . ?
Cl3 C5 1.768(3) . ?
Cl4 C6 1.776(3) . ?
Cl5 C7 1.802(3) . ?
Cl6 C12 1.764(3) . ?
Cl7 C13 1.780(3) . ?
Cl8 Cl8A 1.659(7) 2_656 ?
Cl8 C20 1.833(3) . ?
Cl8A Cl8 1.659(7) 2_656 ?
Cl8A C3 2.135(6) . ?
Cl9 Cl9A 1.661(6) . ?
Cl9 C23 1.846(3) . ?
Cl9A C2 2.172(5) . ?
Cl10 C30 1.801(3) . ?
Cl11 C31 1.773(3) . ?
Cl12 C32 1.815(3) . ?
Cl13 C35 1.819(3) . ?
Cl14 C38 1.785(3) . ?
C1 C21 1.510(4) 2_656 ?
C1 C2 1.516(4) . ?
C1 C1 1.583(6) 2_656 ?
C2 C3 1.364(4) . ?
C2 C23 1.483(4) . ?
C3 C20 1.500(4) 2_656 ?
C3 C4 1.518(4) . ?
C4 C25 1.505(4) . ?
C4 C5 1.573(4) . ?
C5 C18 1.506(4) 2_656 ?
C5 C6 1.565(4) . ?
C6 C26 1.506(4) . ?
C6 C7 1.564(4) . ?
C7 C8 1.511(4) . ?
C7 C17 1.518(4) 2_656 ?
C8 C9 1.393(4) . ?
C8 C28 1.409(4) . ?
C9 C10 1.402(4) . ?
C9 C14 1.442(4) 2_656 ?
C10 C11 1.367(4) . ?
C10 C38 1.501(4) . ?
C11 C29 1.379(4) . ?
C11 C12 1.494(4) . ?
C12 C13 1.556(4) . ?
C12 C31 1.599(4) . ?
C13 C14 1.515(4) . ?
C13 C38 1.629(4) 2_656 ?
C14 C15 1.350(4) . ?
C14 C9 1.442(4) 2_656 ?
C15 C16 1.460(4) . ?
C15 C31 1.509(4) . ?
C16 C33 1.412(4) . ?
C16 C17 1.423(4) . ?
C17 C18 1.383(4) . ?
C17 C7 1.518(4) 2_656 ?
C18 C19 1.392(4) . ?
C18 C5 1.506(4) 2_656 ?
C19 C34 1.401(4) . ?
C19 C20 1.519(4) . ?
C20 C21 1.499(4) . ?
C20 C3 1.500(4) 2_656 ?
C21 C22 1.330(4) . ?
C21 C1 1.510(4) 2_656 ?
C22 C23 1.496(4) . ?
C22 C35 1.522(4) . ?
C23 C24 1.504(4) . ?
C24 C25 1.383(4) . ?
C24 C36 1.395(4) . ?
C25 C26 1.382(4) . ?
C26 C27 1.390(4) . ?
C27 C37 1.413(4) . ?
C27 C28 1.461(4) . ?
C28 C29 1.385(4) . ?
C29 C30 1.497(4) . ?
C30 C32 1.567(4) . ?
C30 C31 1.567(4) . ?
C32 C37 1.535(4) . ?
C32 C33 1.542(4) . ?
C33 C34 1.418(4) . ?
C34 C35 1.522(4) . ?
C35 C36 1.515(4) . ?
C36 C37 1.400(4) . ?
C38 C38 1.577(6) 2_656 ?
C38 C13 1.629(4) 2_656 ?

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
Cl1A Cl1 C1 82.3(13) . . ?
Cl1 Cl1A C1 79.0(8) . . ?
Cl2A Cl2 C4 87.6(7) . . ?
Cl2 Cl2A C4 74.1(11) . . ?
Cl8A Cl8 C20 82.5(2) 2_656 . ?
Cl8 Cl8A C3 90.8(2) 2_656 . ?
Cl9A Cl9 C23 84.63(19) . . ?
Cl9 Cl9A C2 88.6(2) . . ?
C21 C1 C2 98.8(2) 2_656 . ?
C21 C1 C1 114.5(2) 2_656 2_656 ?
C2 C1 C1 113.7(3) . 2_656 ?
C21 C1 Cl1 108.5(2) 2_656 . ?
C2 C1 Cl1 107.1(2) . . ?
C1 C1 Cl1 113.22(10) 2_656 . ?
C21 C1 Cl1A 96.7(8) 2_656 . ?
C2 C1 Cl1A 124.4(11) . . ?
C1 C1 Cl1A 107.3(5) 2_656 . ?
Cl1 C1 Cl1A 18.8(11) . . ?
C3 C2 C23 122.9(3) . . ?
C3 C2 C1 111.4(3) . . ?
C23 C2 C1 123.6(3) . . ?
C3 C2 Cl9A 107.6(3) . . ?
C23 C2 Cl9A 78.2(2) . . ?
C1 C2 Cl9A 100.0(2) . . ?
C2 C3 C20 110.8(3) . 2_656 ?
C2 C3 C4 122.9(3) . . ?
C20 C3 C4 123.5(3) 2_656 . ?
C2 C3 Cl8A 113.8(3) . . ?
C20 C3 Cl8A 76.5(2) 2_656 . ?
C4 C3 Cl8A 95.7(2) . . ?
C25 C4 C3 106.3(2) . . ?
C25 C4 C5 101.7(2) . . ?
C3 C4 C5 112.3(2) . . ?
C25 C4 Cl2 112.3(2) . . ?
C3 C4 Cl2 109.1(3) . . ?
C5 C4 Cl2 114.7(2) . . ?
C25 C4 Cl2A 100.0(7) . . ?
C3 C4 Cl2A 126.9(9) . . ?
C5 C4 Cl2A 106.2(5) . . ?
Cl2 C4 Cl2A 18.3(7) . . ?
C18 C5 C6 100.6(2) 2_656 . ?
C18 C5 C4 111.0(2) 2_656 . ?
C6 C5 C4 106.8(2) . . ?
C18 C5 Cl3 108.72(19) 2_656 . ?
C6 C5 Cl3 113.90(18) . . ?
C4 C5 Cl3 114.87(18) . . ?
C26 C6 C7 112.4(2) . . ?
C26 C6 C5 101.0(2) . . ?
C7 C6 C5 106.0(2) . . ?
C26 C6 Cl4 107.41(19) . . ?
C7 C6 Cl4 113.76(18) . . ?
C5 C6 Cl4 115.69(18) . . ?
C8 C7 C17 111.0(2) . 2_656 ?
C8 C7 C6 112.3(2) . . ?
C17 C7 C6 103.1(2) 2_656 . ?
C8 C7 Cl5 110.42(18) . . ?
C17 C7 Cl5 108.34(19) 2_656 . ?
C6 C7 Cl5 111.46(17) . . ?
C9 C8 C28 117.3(2) . . ?
C9 C8 C7 118.3(2) . . ?
C28 C8 C7 123.2(2) . . ?
C8 C9 C10 122.1(3) . . ?
C8 C9 C14 127.1(3) . 2_656 ?
C10 C9 C14 106.7(2) . 2_656 ?
C11 C10 C9 119.0(2) . . ?
C11 C10 C38 124.4(3) . . ?
C9 C10 C38 114.5(2) . . ?
C10 C11 C29 118.8(3) . . ?
C10 C11 C12 125.6(3) . . ?
C29 C11 C12 113.2(2) . . ?
C11 C12 C13 107.7(2) . . ?
C11 C12 C31 99.0(2) . . ?
C13 C12 C31 106.0(2) . . ?
C11 C12 Cl6 112.29(19) . . ?
C13 C12 Cl6 115.16(18) . . ?
C31 C12 Cl6 115.26(19) . . ?
C14 C13 C12 100.1(2) . . ?
C14 C13 C38 103.4(2) . 2_656 ?
C12 C13 C38 118.8(2) . 2_656 ?
C14 C13 Cl7 108.43(19) . . ?
C12 C13 Cl7 111.70(19) . . ?
C38 C13 Cl7 112.71(18) 2_656 . ?
C15 C14 C9 128.6(2) . 2_656 ?
C15 C14 C13 114.6(2) . . ?
C9 C14 C13 110.3(2) 2_656 . ?
C14 C15 C16 126.1(2) . . ?
C14 C15 C31 110.9(2) . . ?
C16 C15 C31 122.0(2) . . ?
C33 C16 C17 116.9(2) . . ?
C33 C16 C15 120.6(2) . . ?
C17 C16 C15 122.3(2) . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 C7 110.0(2) . 2_656 ?
C16 C17 C7 129.2(2) . 2_656 ?
C17 C18 C19 121.9(2) . . ?
C17 C18 C5 112.9(2) . 2_656 ?
C19 C18 C5 125.1(2) . 2_656 ?
C18 C19 C34 118.5(2) . . ?
C18 C19 C20 117.4(2) . . ?
C34 C19 C20 123.1(2) . . ?
C21 C20 C3 101.7(2) . 2_656 ?
C21 C20 C19 110.3(2) . . ?
C3 C20 C19 109.8(2) 2_656 . ?
C21 C20 Cl8 113.5(2) . . ?
C3 C20 Cl8 109.2(2) 2_656 . ?
C19 C20 Cl8 111.8(2) . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 C1 125.2(3) . 2_656 ?
C20 C21 C1 110.8(2) . 2_656 ?
C21 C22 C23 122.8(3) . . ?
C21 C22 C35 123.1(3) . . ?
C23 C22 C35 111.8(2) . . ?
C2 C23 C22 111.3(2) . . ?
C2 C23 C24 110.7(3) . . ?
C22 C23 C24 100.4(2) . . ?
C2 C23 Cl9 107.9(2) . . ?
C22 C23 Cl9 111.3(2) . . ?
C24 C23 Cl9 115.1(2) . . ?
C25 C24 C36 119.8(3) . . ?
C25 C24 C23 121.7(3) . . ?
C36 C24 C23 112.6(2) . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 C4 112.2(2) . . ?
C24 C25 C4 123.5(2) . . ?
C25 C26 C27 121.8(3) . . ?
C25 C26 C6 111.7(2) . . ?
C27 C26 C6 125.0(2) . . ?
C26 C27 C37 119.8(2) . . ?
C26 C27 C28 116.3(2) . . ?
C37 C27 C28 120.2(2) . . ?
C29 C28 C8 118.6(2) . . ?
C29 C28 C27 117.8(3) . . ?
C8 C28 C27 121.2(2) . . ?
C11 C29 C28 122.9(3) . . ?
C11 C29 C30 111.8(2) . . ?
C28 C29 C30 124.9(2) . . ?
C29 C30 C32 112.6(2) . . ?
C29 C30 C31 100.3(2) . . ?
C32 C30 C31 116.0(2) . . ?
C29 C30 Cl10 104.86(18) . . ?
C32 C30 Cl10 110.96(18) . . ?
C31 C30 Cl10 111.10(18) . . ?
C15 C31 C30 109.4(2) . . ?
C15 C31 C12 100.7(2) . . ?
C30 C31 C12 105.6(2) . . ?
C15 C31 Cl11 111.6(2) . . ?
C30 C31 Cl11 113.87(19) . . ?
C12 C31 Cl11 114.72(18) . . ?
C37 C32 C33 104.8(2) . . ?
C37 C32 C30 112.1(2) . . ?
C33 C32 C30 115.5(2) . . ?
C37 C32 Cl12 109.43(18) . . ?
C33 C32 Cl12 106.44(17) . . ?
C30 C32 Cl12 108.32(17) . . ?
C16 C33 C34 121.3(2) . . ?
C16 C33 C32 121.2(2) . . ?
C34 C33 C32 117.0(2) . . ?
C19 C34 C33 120.0(2) . . ?
C19 C34 C35 117.7(2) . . ?
C33 C34 C35 121.7(2) . . ?
C36 C35 C34 108.2(2) . . ?
C36 C35 C22 100.8(2) . . ?
C34 C35 C22 110.9(2) . . ?
C36 C35 Cl13 116.18(19) . . ?
C34 C35 Cl13 113.11(19) . . ?
C22 C35 Cl13 106.89(18) . . ?
C24 C36 C37 121.8(3) . . ?
C24 C36 C35 110.3(2) . . ?
C37 C36 C35 121.6(2) . . ?
C36 C37 C27 117.4(2) . . ?
C36 C37 C32 117.2(2) . . ?
C27 C37 C32 122.4(2) . . ?
C10 C38 C38 108.0(2) . 2_656 ?
C10 C38 C13 101.3(2) . 2_656 ?
C38 C38 C13 116.6(3) 2_656 2_656 ?
C10 C38 Cl14 107.06(19) . . ?
C38 C38 Cl14 109.15(14) 2_656 . ?
C13 C38 Cl14 113.83(18) 2_656 . ?

_refine_diff_density_max         1.117
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_C76(NC2)Cl24
_database_code_depnum_ccdc_archive 'CCDC 2303657'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov' 'Moscow State University'
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H8 Cl24'
_chemical_formula_weight         1855.69

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   23.6720(10)
_cell_length_b                   21.2590(10)
_cell_length_c                   16.4330(10)
_cell_angle_alpha                90
_cell_angle_beta                 131.763(9)
_cell_angle_gamma                90
_cell_volume                     6168.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29192
_cell_measurement_theta_min      3
_cell_measurement_theta_max      34

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_F_000             3656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.131
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47561
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.973
_diffrn_reflns_theta_max         36.615
_diffrn_reflns_theta_full        32.450
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             6844
_reflns_number_gt                5531
_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       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0750P)²+9.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6844
_refine_ls_number_parameters     514
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_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
Cl1 Cl 0.00313(4) 0.24393(3) 0.15220(6) 0.02177(17) Uani 1 1 d . . . . .
Cl2 Cl 0.15982(4) 0.26781(3) 0.39756(6) 0.02118(16) Uani 1 1 d . . . . .
Cl3 Cl 0.15723(4) 0.31154(3) 0.21194(6) 0.02030(16) Uani 1 1 d . . . . .
Cl4 Cl 0.29211(4) 0.37077(3) 0.45186(6) 0.02127(17) Uani 1 1 d . . . . .
Cl5 Cl 0.25317(4) 0.43870(3) 0.24473(6) 0.02059(16) Uani 1 1 d . . . . .
Cl6 Cl 0.33804(4) 0.52696(3) 0.46029(6) 0.02045(16) Uani 1 1 d . . . . .
Cl7 Cl 0.25591(4) 0.58420(3) 0.22890(6) 0.02096(16) Uani 1 1 d . . . . .
Cl8 Cl 0.30695(4) 0.68894(3) 0.39697(6) 0.02044(16) Uani 1 1 d . . . . .
Cl9 Cl 0.16690(4) 0.71422(3) 0.12451(6) 0.02088(16) Uani 1 1 d . . . . .
Cl10 Cl 0.18090(4) 0.81631(3) 0.26579(7) 0.02220(17) Uani 1 1 d . . . . .
Cl11 Cl 0.00282(4) 0.82170(3) 0.06749(6) 0.02101(17) Uani 1 1 d . . . . .
Cl12 Cl 0.08258(4) 0.86468(3) 0.31802(6) 0.02209(17) Uani 1 1 d . . . . .
C1 C -0.03053(17) 0.59206(13) 0.0643(2) 0.0157(6) Uani 1 1 d . . . . .
C2 C 0.00346(16) 0.53042(13) 0.0899(2) 0.0157(6) Uani 1 1 d . . . . .
C3 C -0.03662(17) 0.47510(13) 0.0784(2) 0.0168(6) Uani 1 1 d . . . . .
C4 C 0.00373(17) 0.41750(13) 0.1269(2) 0.0162(6) Uani 1 1 d . . . . .
C5 C 0.08152(17) 0.41623(13) 0.1852(2) 0.0165(6) Uani 1 1 d . . . . .
C6 C 0.12029(17) 0.46902(14) 0.1962(2) 0.0168(6) Uani 1 1 d . . . . .
C7 C 0.08216(17) 0.52656(13) 0.1512(2) 0.0158(6) Uani 1 1 d . . . . .
C8 C 0.12418(17) 0.58328(13) 0.1871(2) 0.0163(6) Uani 1 1 d . . . . .
C9 C 0.09155(17) 0.64101(13) 0.1566(2) 0.0163(6) Uani 1 1 d . . . . .
C10 C 0.01385(17) 0.64952(13) 0.1026(2) 0.0164(6) Uani 1 1 d . . . . .
C11 C -0.01131(16) 0.70541(13) 0.1154(2) 0.0167(6) Uani 1 1 d . . . . .
C12 C -0.08094(16) 0.70315(13) 0.0930(2) 0.0170(6) Uani 1 1 d . . . . .
C13 C -0.12726(16) 0.64914(13) 0.0461(2) 0.0161(6) Uani 1 1 d . . . . .
C14 C -0.10209(16) 0.59530(13) 0.0293(2) 0.0156(6) Uani 1 1 d . . . . .
C15 C -0.13964(16) 0.54153(13) 0.0263(2) 0.0154(6) Uani 1 1 d . . . . .
C16 C -0.10892(16) 0.48173(13) 0.0484(2) 0.0155(6) Uani 1 1 d . . . . .
C17 C -0.13649(16) 0.43454(13) 0.0763(2) 0.0168(6) Uani 1 1 d . . . . .
C18 C -0.09477(16) 0.37796(13) 0.1229(2) 0.0171(6) Uani 1 1 d . . . . .
C19 C -0.02871(17) 0.36879(13) 0.1439(2) 0.0178(6) Uani 1 1 d . . . . .
C20 C 0.01706(17) 0.31400(13) 0.2221(3) 0.0190(6) Uani 1 1 d . . . . .
C21 C 0.10212(17) 0.33334(13) 0.3132(3) 0.0184(6) Uani 1 1 d . . . . .
C22 C 0.13557(17) 0.36741(13) 0.2699(2) 0.0170(6) Uani 1 1 d . . . . .
C23 C 0.20505(17) 0.41139(13) 0.3560(3) 0.0187(6) Uani 1 1 d . . . . .
C24 C 0.20512(17) 0.46346(14) 0.2879(3) 0.0172(6) Uani 1 1 d . . . . .
C25 C 0.23696(17) 0.52617(14) 0.3586(3) 0.0177(6) Uani 1 1 d . . . . .
C26 C 0.20872(17) 0.58593(13) 0.2812(2) 0.0166(6) Uani 1 1 d . . . . .
C27 C 0.21572(16) 0.65562(14) 0.3218(2) 0.0179(6) Uani 1 1 d . . . . .
C28 C 0.14928(17) 0.69259(14) 0.2102(3) 0.0188(6) Uani 1 1 d . . . . .
C29 C 0.12627(17) 0.74949(13) 0.2424(3) 0.0187(6) Uani 1 1 d . . . . .
C30 C 0.03884(17) 0.76462(13) 0.1715(3) 0.0179(6) Uani 1 1 d . . . . .
C31 C 0.03897(17) 0.78868(13) 0.2649(3) 0.0199(6) Uani 1 1 d . . . . .
C32 C 0.09364(16) 0.74170(13) 0.3510(2) 0.0176(6) Uani 1 1 d . . . . .
C33 C 0.14505(16) 0.72410(13) 0.3423(2) 0.0171(6) Uani 1 1 d . . . . .
C34 C 0.18775(16) 0.66796(14) 0.3817(3) 0.0181(6) Uani 1 1 d . . . . .
C35 C 0.17904(16) 0.62971(13) 0.4402(2) 0.0168(6) Uani 1 1 d . . . . .
C36 C 0.18671(16) 0.56104(13) 0.4538(2) 0.0165(6) Uani 1 1 d . . . . .
C37 C 0.20709(16) 0.51643(14) 0.4157(2) 0.0167(6) Uani 1 1 d . . . . .
C38 C 0.18731(16) 0.45312(13) 0.4109(2) 0.0169(6) Uani 1 1 d . . . . .
C01 C 0.5805(4) 0.4463(4) 0.7444(6) 0.0634(18) Uani 0.8 1 d . . P . .
C02 C 0.5375(5) 0.4393(5) 0.6173(8) 0.057(2) Uani 0.6 1 d . . P . .
C02A C 0.5567(12) 0.4964(10) 0.661(2) 0.071(6) Uani 0.3 1 d . U P . .
C03 C 0.5219(6) 0.5038(5) 0.5624(10) 0.053(3) Uani 0.6 1 d . . P . .
C03A C 0.5151(11) 0.4749(11) 0.550(2) 0.052(6) Uani 0.3 1 d . U P . .
C04 C 0.5253(6) 0.4673(7) 0.7528(10) 0.071(3) Uani 0.5 1 d . . P . .
C05 C 0.5261(10) 0.4176(6) 0.762(2) 0.089(6) Uani 0.4 1 d . . 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
Cl1 C20 1.773(3) . ?
Cl2 C21 1.791(3) . ?
Cl3 C22 1.798(3) . ?
Cl4 C23 1.775(3) . ?
Cl5 C24 1.775(3) . ?
Cl6 C25 1.787(3) . ?
Cl7 C26 1.808(3) . ?
Cl8 C27 1.771(3) . ?
Cl9 C28 1.776(3) . ?
Cl10 C29 1.782(3) . ?
Cl11 C30 1.784(3) . ?
Cl12 C31 1.799(3) . ?
C1 C14 1.381(4) . ?
C1 C2 1.446(4) . ?
C1 C10 1.453(4) . ?
C2 C7 1.411(4) . ?
C2 C3 1.442(4) . ?
C3 C4 1.426(4) . ?
C3 C16 1.438(4) . ?
C4 C5 1.400(4) . ?
C4 C19 1.423(4) . ?
C5 C6 1.383(4) . ?
C5 C22 1.510(4) . ?
C6 C7 1.403(4) . ?
C6 C24 1.512(4) . ?
C7 C8 1.418(4) . ?
C8 C9 1.356(4) . ?
C8 C26 1.509(4) . ?
C9 C10 1.425(4) . ?
C9 C28 1.497(4) . ?
C10 C11 1.406(4) . ?
C11 C12 1.430(4) . ?
C11 C30 1.545(4) . ?
C12 C32 1.407(4) 2 ?
C12 C13 1.410(4) . ?
C13 C14 1.400(4) . ?
C13 C35 1.446(4) 2 ?
C14 C15 1.428(4) . ?
C15 C16 1.388(4) . ?
C15 C36 1.417(4) 2 ?
C16 C17 1.429(4) . ?
C17 C38 1.408(4) 2 ?
C17 C18 1.415(4) . ?
C18 C19 1.373(4) . ?
C18 C21 1.509(4) 2 ?
C19 C20 1.526(4) . ?
C20 C21 1.565(4) . ?
C20 C20 1.573(6) 2 ?
C21 C18 1.509(4) 2 ?
C21 C22 1.551(4) . ?
C22 C23 1.575(4) . ?
C23 C38 1.510(4) . ?
C23 C24 1.575(4) . ?
C24 C25 1.590(4) . ?
C25 C37 1.520(4) . ?
C25 C26 1.595(4) . ?
C26 C27 1.588(4) . ?
C27 C34 1.531(4) . ?
C27 C28 1.616(4) . ?
C28 C29 1.557(4) . ?
C29 C33 1.487(4) . ?
C29 C30 1.591(4) . ?
C30 C31 1.615(4) . ?
C31 C32 1.495(4) . ?
C31 C31 1.562(6) 2 ?
C32 C33 1.368(4) . ?
C32 C12 1.407(4) 2 ?
C33 C34 1.412(4) . ?
C34 C35 1.375(4) . ?
C35 C13 1.446(4) 2 ?
C35 C36 1.470(4) . ?
C36 C37 1.387(4) . ?
C36 C15 1.417(4) 2 ?
C37 C38 1.410(4) . ?
C38 C17 1.408(4) 2 ?
C01 C04 1.470(12) . ?
C01 C02A 1.51(3) . ?
C01 C05 1.608(17) . ?
C01 C02 1.609(13) . ?
C02 C03A 1.14(3) . ?
C02 C02A 1.33(2) . ?
C02 C03 1.544(15) . ?
C02A C03 1.25(3) . ?
C02A C03A 1.46(3) . ?
C03 C03A 0.633(17) . ?
C03 C03A 1.49(2) 5_666 ?
C03 C03 1.57(3) 5_666 ?
C03A C03 1.49(2) 5_666 ?
C03A C03A 1.67(6) 5_666 ?
C04 C05 1.063(17) . ?
C04 C04 1.14(2) 2_656 ?
C04 C05 1.506(16) 2_656 ?
C05 C05 1.02(3) 2_656 ?
C05 C04 1.506(16) 2_656 ?

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
C14 C1 C2 117.2(3) . . ?
C14 C1 C10 118.1(3) . . ?
C2 C1 C10 122.3(3) . . ?
C7 C2 C3 119.1(3) . . ?
C7 C2 C1 118.3(3) . . ?
C3 C2 C1 120.7(3) . . ?
C4 C3 C16 118.5(3) . . ?
C4 C3 C2 119.3(3) . . ?
C16 C3 C2 119.6(3) . . ?
C5 C4 C19 119.2(3) . . ?
C5 C4 C3 119.0(3) . . ?
C19 C4 C3 119.1(3) . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 C22 110.9(3) . . ?
C4 C5 C22 124.4(3) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 C24 113.1(3) . . ?
C7 C6 C24 123.7(3) . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 C8 119.7(3) . . ?
C2 C7 C8 118.3(3) . . ?
C9 C8 C7 123.2(3) . . ?
C9 C8 C26 112.7(3) . . ?
C7 C8 C26 122.8(3) . . ?
C8 C9 C10 121.8(3) . . ?
C8 C9 C28 111.9(3) . . ?
C10 C9 C28 124.5(3) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 C1 121.3(3) . . ?
C9 C10 C1 115.1(3) . . ?
C10 C11 C12 117.6(3) . . ?
C10 C11 C30 123.0(3) . . ?
C12 C11 C30 118.5(3) . . ?
C32 C12 C13 113.8(3) 2 . ?
C32 C12 C11 121.6(3) 2 . ?
C13 C12 C11 120.8(3) . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 C35 108.3(2) . 2 ?
C12 C13 C35 125.4(3) . 2 ?
C1 C14 C13 121.6(3) . . ?
C1 C14 C15 122.5(3) . . ?
C13 C14 C15 108.9(3) . . ?
C16 C15 C36 124.3(3) . 2 ?
C16 C15 C14 121.2(3) . . ?
C36 C15 C14 109.0(3) 2 . ?
C15 C16 C17 117.1(3) . . ?
C15 C16 C3 118.4(3) . . ?
C17 C16 C3 121.0(3) . . ?
C38 C17 C18 121.0(3) 2 . ?
C38 C17 C16 118.0(3) 2 . ?
C18 C17 C16 117.8(3) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 C21 112.1(3) . 2 ?
C17 C18 C21 123.3(3) . 2 ?
C18 C19 C4 121.4(3) . . ?
C18 C19 C20 111.7(3) . . ?
C4 C19 C20 123.2(3) . . ?
C19 C20 C21 110.1(2) . . ?
C19 C20 C20 98.0(2) . 2 ?
C21 C20 C20 106.0(3) . 2 ?
C19 C20 Cl1 111.9(2) . . ?
C21 C20 Cl1 113.9(2) . . ?
C20 C20 Cl1 115.55(14) 2 . ?
C18 C21 C22 110.9(2) 2 . ?
C18 C21 C20 99.1(2) 2 . ?
C22 C21 C20 114.2(3) . . ?
C18 C21 Cl2 109.4(2) 2 . ?
C22 C21 Cl2 111.1(2) . . ?
C20 C21 Cl2 111.59(19) . . ?
C5 C22 C21 111.4(2) . . ?
C5 C22 C23 99.0(2) . . ?
C21 C22 C23 114.3(3) . . ?
C5 C22 Cl3 109.4(2) . . ?
C21 C22 Cl3 110.31(19) . . ?
C23 C22 Cl3 111.9(2) . . ?
C38 C23 C24 98.3(2) . . ?
C38 C23 C22 110.2(2) . . ?
C24 C23 C22 105.9(2) . . ?
C38 C23 Cl4 112.1(2) . . ?
C24 C23 Cl4 115.0(2) . . ?
C22 C23 Cl4 114.1(2) . . ?
C6 C24 C23 97.7(2) . . ?
C6 C24 C25 109.3(2) . . ?
C23 C24 C25 107.2(2) . . ?
C6 C24 Cl5 113.8(2) . . ?
C23 C24 Cl5 112.3(2) . . ?
C25 C24 Cl5 115.0(2) . . ?
C37 C25 C24 98.5(2) . . ?
C37 C25 C26 118.7(2) . . ?
C24 C25 C26 110.1(2) . . ?
C37 C25 Cl6 107.9(2) . . ?
C24 C25 Cl6 112.3(2) . . ?
C26 C25 Cl6 109.1(2) . . ?
C8 C26 C27 99.3(2) . . ?
C8 C26 C25 110.7(2) . . ?
C27 C26 C25 122.5(3) . . ?
C8 C26 Cl7 109.2(2) . . ?
C27 C26 Cl7 107.13(19) . . ?
C25 C26 Cl7 107.40(19) . . ?
C34 C27 C26 117.5(2) . . ?
C34 C27 C28 97.8(2) . . ?
C26 C27 C28 103.1(2) . . ?
C34 C27 Cl8 109.4(2) . . ?
C26 C27 Cl8 113.8(2) . . ?
C28 C27 Cl8 114.2(2) . . ?
C9 C28 C29 112.4(2) . . ?
C9 C28 C27 97.4(2) . . ?
C29 C28 C27 106.8(2) . . ?
C9 C28 Cl9 109.1(2) . . ?
C29 C28 Cl9 112.9(2) . . ?
C27 C28 Cl9 117.4(2) . . ?
C33 C29 C28 100.2(2) . . ?
C33 C29 C30 99.7(2) . . ?
C28 C29 C30 119.2(2) . . ?
C33 C29 Cl10 114.3(2) . . ?
C28 C29 Cl10 109.0(2) . . ?
C30 C29 Cl10 113.6(2) . . ?
C11 C30 C29 112.3(2) . . ?
C11 C30 C31 109.9(2) . . ?
C29 C30 C31 101.0(2) . . ?
C11 C30 Cl11 107.2(2) . . ?
C29 C30 Cl11 113.4(2) . . ?
C31 C30 Cl11 113.10(19) . . ?
C32 C31 C31 113.2(3) . 2 ?
C32 C31 C30 98.1(2) . . ?
C31 C31 C30 116.6(3) 2 . ?
C32 C31 Cl12 106.6(2) . . ?
C31 C31 Cl12 109.15(13) 2 . ?
C30 C31 Cl12 112.51(19) . . ?
C33 C32 C12 120.1(3) . 2 ?
C33 C32 C31 110.7(3) . . ?
C12 C32 C31 125.5(3) 2 . ?
C32 C33 C34 126.8(3) . . ?
C32 C33 C29 112.5(3) . . ?
C34 C33 C29 114.1(3) . . ?
C35 C34 C33 115.2(3) . . ?
C35 C34 C27 132.7(3) . . ?
C33 C34 C27 109.5(3) . . ?
C34 C35 C13 118.5(3) . 2 ?
C34 C35 C36 129.3(3) . . ?
C13 C35 C36 107.0(2) 2 . ?
C37 C36 C15 117.9(3) . 2 ?
C37 C36 C35 130.9(3) . . ?
C15 C36 C35 106.8(2) 2 . ?
C36 C37 C38 118.4(3) . . ?
C36 C37 C25 129.0(3) . . ?
C38 C37 C25 111.6(3) . . ?
C17 C38 C37 122.9(3) 2 . ?
C17 C38 C23 121.9(3) 2 . ?
C37 C38 C23 112.4(3) . . ?
C04 C01 C02A 92.9(9) . . ?
C04 C01 C05 40.1(7) . . ?
C02A C01 C05 124.3(10) . . ?
C04 C01 C02 108.4(7) . . ?
C02A C01 C02 50.2(7) . . ?
C05 C01 C02 107.7(10) . . ?
C03A C02 C02A 72.0(16) . . ?
C03A C02 C03 21.1(12) . . ?
C02A C02 C03 50.9(13) . . ?
C03A C02 C01 133.0(14) . . ?
C02A C02 C01 61.2(13) . . ?
C03 C02 C01 112.0(8) . . ?
C03 C02A C02 73.5(11) . . ?
C03 C02A C03A 25.6(10) . . ?
C02 C02A C03A 47.9(11) . . ?
C03 C02A C01 142.1(15) . . ?
C02 C02A C01 68.6(13) . . ?
C03A C02A C01 116.5(17) . . ?
C03A C03 C02A 96(4) . . ?
C03A C03 C03A 95(3) . 5_666 ?
C02A C03 C03A 169(2) . 5_666 ?
C03A C03 C02 40(3) . . ?
C02A C03 C02 55.6(11) . . ?
C03A C03 C02 135.0(15) 5_666 . ?
C03A C03 C03 71(3) . 5_666 ?
C02A C03 C03 166.9(17) . 5_666 ?
C03A C03 C03 23.6(8) 5_666 5_666 ?
C02 C03 C03 111.4(11) . 5_666 ?
C03 C03A C02 119(4) . . ?
C03 C03A C02A 59(3) . . ?
C02 C03A C02A 60.1(16) . . ?
C03 C03A C03 85(3) . 5_666 ?
C02 C03A C03 156(2) . 5_666 ?
C02A C03A C03 144(2) . 5_666 ?
C03 C03A C03A 63(3) . 5_666 ?
C02 C03A C03A 177(2) . 5_666 ?
C02A C03A C03A 122(2) . 5_666 ?
C03 C03A C03A 22.2(8) 5_666 5_666 ?
C05 C04 C04 86.2(10) . 2_656 ?
C05 C04 C01 77.0(12) . . ?
C04 C04 C01 160.8(8) 2_656 . ?
C05 C04 C05 42.7(13) . 2_656 ?
C04 C04 C05 44.8(7) 2_656 2_656 ?
C01 C04 C05 116.6(11) . 2_656 ?
C05 C05 C04 92.4(11) 2_656 . ?
C05 C05 C04 44.8(7) 2_656 2_656 ?
C04 C05 C04 49.1(11) . 2_656 ?
C05 C05 C01 148(3) 2_656 . ?
C04 C05 C01 62.9(10) . . ?
C04 C05 C01 111.4(10) 2_656 . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.115



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
