 
data_Gandelman78R
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             'Gandelman78R (Aleksandr Koronatov)'
_chemical_melting_point           ?
_chemical_formula_moiety          'C20 H27 Cl N2, 2(C H Cl3), 2(Cl)'
_chemical_formula_sum
 'C22 H29 Cl9 N2' 
_chemical_formula_weight          640.52

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    14.3275(7)
_cell_length_b                    11.3548(8)
_cell_length_c                    18.4123(8)
_cell_angle_alpha                 90
_cell_angle_beta                  90.105(4)
_cell_angle_gamma                 90
_cell_volume                      2995.4(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     6297
_cell_measurement_theta_min       3.084
_cell_measurement_theta_max       80.721
 
_exptl_crystal_description        plate
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.420          
_exptl_crystal_F_000              1312
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.240
_exptl_crystal_size_mid           0.150
_exptl_crystal_size_min           0.090
_exptl_absorpt_coefficient_mu     7.812
_shelx_estimated_absorpt_T_min    0.256
_shelx_estimated_absorpt_T_max    0.540
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_correction_T_min   0.206
_exptl_absorpt_correction_T_max   0.520
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'XtaLAB Synergy-S'
_diffrn_measurement_method         'ω scans'
_diffrn_detector_area_resol_mean  95
_diffrn_reflns_number             23552
_diffrn_reflns_av_unetI/netI      0.0523
_diffrn_reflns_av_R_equivalents   0.0910
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.084
_diffrn_reflns_theta_max          80.721
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.982
_diffrn_measured_fraction_theta_full  0.982
_diffrn_reflns_Laue_measured_fraction_max    0.982
_diffrn_reflns_Laue_measured_fraction_full   0.982
_diffrn_reflns_point_group_measured_fraction_max   0.982
_diffrn_reflns_point_group_measured_fraction_full  0.982
_reflns_number_total              6297
_reflns_number_gt                 4717
_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        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_cell_refinement        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction         'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_structure_solution     'SHELXT 2016/4 (Sheldrick, 2016)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6297
_refine_ls_number_parameters      393
_refine_ls_number_restraints      442
_refine_ls_R_factor_all           0.1299
_refine_ls_R_factor_gt            0.1127
_refine_ls_wR_factor_ref          0.3179
_refine_ls_wR_factor_gt           0.2948
_refine_ls_goodness_of_fit_ref    1.243
_refine_ls_restrained_S_all       1.214
_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 0.6304(3) 0.7373(5) 0.3442(2) 0.0939(16) Uani 0.509(10) 1 d . U P A 1
Cl1A Cl 0.5420(3) -0.1837(6) 0.5469(3) 0.1011(19) Uani 0.491(10) 1 d . U P A 2
N1 N 0.8530(2) 0.1584(3) 0.54820(16) 0.0509(8) Uani 1 1 d . U . . .
H1A H 0.9076 0.1178 0.5522 0.061 Uiso 1 1 calc R U . . .
H1B H 0.8497 0.2093 0.5862 0.061 Uiso 1 1 calc R U . . .
N2 N 0.9940(3) 0.5340(3) 0.26162(15) 0.0528(8) Uani 1 1 d . U . . .
H2A H 1.0389 0.5832 0.2790 0.063 Uiso 1 1 calc R U . . .
H2B H 0.9998 0.5322 0.2124 0.063 Uiso 1 1 calc R U . . .
C1 C 0.9281(4) 0.3250(4) 0.4795(2) 0.0594(10) Uani 1 1 d . U . . .
H1 H 0.9195 0.3761 0.5232 0.071 Uiso 1 1 calc R U . . .
C2 C 0.9163(4) 0.4001(5) 0.4090(2) 0.0628(11) Uani 1 1 d . U . . .
H2C H 0.8696 0.3638 0.3763 0.075 Uiso 1 1 calc R U . . .
H2D H 0.8955 0.4809 0.4212 0.075 Uiso 1 1 calc R U . . .
C3 C 1.0116(3) 0.4030(4) 0.37308(18) 0.0500(9) Uani 1 1 d . U . . .
H3 H 1.0478 0.4705 0.3937 0.060 Uiso 1 1 calc R U . . .
C4 C 1.0575(4) 0.2887(4) 0.3976(2) 0.0593(10) Uani 1 1 d . U . . .
H4A H 1.1262 0.2932 0.3932 0.071 Uiso 1 1 calc R U . . .
H4B H 1.0344 0.2210 0.3689 0.071 Uiso 1 1 calc R U . . .
C5 C 1.0279(3) 0.2783(5) 0.4775(2) 0.0626(11) Uani 1 1 d . U . . .
H5A H 1.0302 0.1953 0.4938 0.075 Uiso 1 1 calc R U . . .
H5B H 1.0691 0.3260 0.5091 0.075 Uiso 1 1 calc R U . . .
C6 C 0.8538(3) 0.2270(4) 0.47889(19) 0.0537(9) Uani 1 1 d . U . . .
H6A H 0.7915 0.2627 0.4711 0.064 Uiso 1 1 calc R U . . .
H6B H 0.8662 0.1729 0.4379 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7750(3) 0.0755(4) 0.5525(2) 0.0557(10) Uani 1 1 d . U . . .
C8 C 0.7875(3) -0.0380(5) 0.5266(2) 0.0611(11) Uani 1 1 d . U . . .
H8 H 0.8464 -0.0618 0.5081 0.073 Uiso 1 1 calc R U . . .
C9 C 0.7140(4) -0.1161(5) 0.5279(3) 0.0691(12) Uani 1 1 d . U . . .
H9 H 0.7225 -0.1941 0.5104 0.083 Uiso 1 1 calc R U . . .
C10 C 0.6278(4) -0.0820(6) 0.5545(3) 0.0776(14) Uani 1 1 d . U . . .
C11 C 0.6175(4) 0.0306(7) 0.5813(4) 0.0878(17) Uani 1 1 d . U . . .
H11 H 0.5589 0.0540 0.6007 0.105 Uiso 1 1 calc R U . . .
C12 C 0.6902(4) 0.1100(6) 0.5808(3) 0.0736(13) Uani 1 1 d . U . . .
H12 H 0.6821 0.1872 0.5996 0.088 Uiso 1 1 calc R U . . .
C13 C 0.5295(19) -0.136(3) 0.570(2) 0.155(12) Uani 0.509(10) 1 d . U P A 1
H13A H 0.4984 -0.1550 0.5246 0.232 Uiso 0.509(10) 1 calc R U P A 1
H13B H 0.4918 -0.0784 0.5973 0.232 Uiso 0.509(10) 1 calc R U P A 1
H13C H 0.5367 -0.2074 0.5996 0.232 Uiso 0.509(10) 1 calc R U P A 1
C13A C 0.621(2) 0.716(4) 0.319(3) 0.175(15) Uani 0.491(10) 1 d . U P A 2
H13D H 0.6013 0.7214 0.3701 0.262 Uiso 0.491(10) 1 calc R U P A 2
H13E H 0.5840 0.6562 0.2942 0.262 Uiso 0.491(10) 1 calc R U P A 2
H13F H 0.6118 0.7927 0.2956 0.262 Uiso 0.491(10) 1 calc R U P A 2
C14 C 1.0130(4) 0.4126(4) 0.29025(19) 0.0551(10) Uani 1 1 d . U . . .
H14A H 1.0749 0.3867 0.2726 0.066 Uiso 1 1 calc R U . . .
H14B H 0.9658 0.3580 0.2700 0.066 Uiso 1 1 calc R U . . .
C15 C 0.9031(3) 0.5845(4) 0.27911(18) 0.0514(9) Uani 1 1 d . U . . .
C16 C 0.8995(3) 0.6817(4) 0.32428(18) 0.0488(8) Uani 1 1 d . U . . .
H16 H 0.9556 0.7153 0.3424 0.059 Uiso 1 1 calc R U . . .
C17 C 0.8138(3) 0.7301(5) 0.3431(2) 0.0592(10) Uani 1 1 d . U . . .
H17 H 0.8110 0.7966 0.3744 0.071 Uiso 1 1 calc R U . . .
C18 C 0.7323(4) 0.6803(5) 0.3158(3) 0.0698(12) Uani 1 1 d . U . . .
C19 C 0.7376(4) 0.5838(6) 0.2694(3) 0.0731(13) Uani 1 1 d . U . . .
H19 H 0.6819 0.5503 0.2505 0.088 Uiso 1 1 calc R U . . .
C20 C 0.8227(4) 0.5362(5) 0.2506(2) 0.0643(11) Uani 1 1 d . U . . .
H20 H 0.8259 0.4710 0.2183 0.077 Uiso 1 1 calc R U . . .
Cl2 Cl 0.84001(7) 0.31065(11) 0.68774(5) 0.0589(3) Uani 1 1 d . . . . .
Cl3 Cl 1.02637(6) 0.47567(9) 0.10431(4) 0.0490(3) Uani 1 1 d . . . . .
Cl4 Cl 0.5614(10) 0.4724(19) 0.5995(18) 0.139(5) Uani 0.44(4) 1 d . U P B 1
Cl5 Cl 0.7426(9) 0.5313(12) 0.5285(5) 0.084(2) Uani 0.44(4) 1 d . U P B 1
Cl6 Cl 0.6919(6) 0.6256(10) 0.6683(5) 0.083(3) Uani 0.44(4) 1 d . U P B 1
C21 C 0.680(3) 0.511(3) 0.609(2) 0.073(4) Uani 0.44(4) 1 d . U P B 1
H21 H 0.7104 0.4420 0.6333 0.088 Uiso 0.44(4) 1 calc R U P B 1
Cl7 Cl 0.3211(4) 0.5801(7) 0.1403(3) 0.1252(19) Uani 0.745(9) 1 d . U P C 1
Cl8 Cl 0.35237(18) 0.8343(3) 0.12228(19) 0.0900(10) Uani 0.745(9) 1 d . U P C 1
Cl9 Cl 0.4247(3) 0.7131(7) 0.24850(15) 0.172(3) Uani 0.745(9) 1 d . U P C 1
C32 C 0.3331(7) 0.714(2) 0.1862(5) 0.106(3) Uani 0.745(9) 1 d . U P C 1
H32 H 0.2738 0.7299 0.2131 0.127 Uiso 0.745(9) 1 calc R U P C 1
Cl9A Cl 0.3033(18) 0.566(2) 0.1415(9) 0.161(8) Uani 0.255(9) 1 d . U P C 2
C32A C 0.351(2) 0.639(5) 0.203(2) 0.119(7) Uani 0.255(9) 1 d . U P C 2
H32A H 0.3097 0.6369 0.2467 0.142 Uiso 0.255(9) 1 calc R U P C 2
Cl7A Cl 0.3495(9) 0.7847(17) 0.1665(13) 0.142(6) Uani 0.255(9) 1 d . U P C 2
Cl8A Cl 0.4596(8) 0.594(3) 0.2272(10) 0.222(10) Uani 0.255(9) 1 d . U P C 2
Cl4A Cl 0.5693(9) 0.4458(18) 0.5780(5) 0.132(4) Uani 0.56(4) 1 d . U P B 2
C21A C 0.678(3) 0.492(4) 0.601(2) 0.096(6) Uani 0.56(4) 1 d . U P B 2
H21A H 0.7152 0.4261 0.6218 0.115 Uiso 0.56(4) 1 calc R U P B 2
Cl5A Cl 0.7296(11) 0.5430(14) 0.5175(9) 0.119(3) Uani 0.56(4) 1 d . U P B 2
Cl6A Cl 0.6791(12) 0.6161(13) 0.6601(8) 0.145(5) Uani 0.56(4) 1 d . U P 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
Cl1 C18 1.680(8) . ?
Cl1A C10 1.692(7) . ?
N1 C7 1.463(6) . ?
N1 C6 1.496(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C15 1.460(6) . ?
N2 C14 1.501(6) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C1 C5 1.525(8) . ?
C1 C6 1.540(7) . ?
C1 C2 1.561(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.519(6) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C4 1.523(6) . ?
C3 C14 1.529(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.536(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.380(7) . ?
C7 C8 1.386(8) . ?
C8 C9 1.377(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(11) . ?
C10 C13 1.56(2) . ?
C11 C12 1.378(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A C18 1.65(3) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.379(6) . ?
C15 C16 1.383(6) . ?
C16 C17 1.390(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(9) . ?
C19 C20 1.378(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
Cl4 C21 1.77(5) . ?
Cl5 C21 1.74(5) . ?
Cl6 C21 1.71(3) . ?
C21 H21 1.0000 . ?
Cl7 C32 1.75(2) . ?
Cl8 C32 1.824(17) . ?
Cl9 C32 1.742(10) . ?
C32 H32 1.0000 . ?
Cl9A C32A 1.56(4) . ?
C32A Cl8A 1.70(4) . ?
C32A Cl7A 1.79(6) . ?
C32A H32A 1.0000 . ?
Cl4A C21A 1.70(4) . ?
C21A Cl6A 1.78(3) . ?
C21A Cl5A 1.80(5) . ?
C21A H21A 1.0000 . ?
 
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
C7 N1 C6 112.9(3) . . ?
C7 N1 H1A 109.0 . . ?
C6 N1 H1A 109.0 . . ?
C7 N1 H1B 109.0 . . ?
C6 N1 H1B 109.0 . . ?
H1A N1 H1B 107.8 . . ?
C15 N2 C14 116.4(3) . . ?
C15 N2 H2A 108.2 . . ?
C14 N2 H2A 108.2 . . ?
C15 N2 H2B 108.2 . . ?
C14 N2 H2B 108.2 . . ?
H2A N2 H2B 107.3 . . ?
C5 C1 C6 113.4(4) . . ?
C5 C1 C2 105.7(3) . . ?
C6 C1 C2 108.4(4) . . ?
C5 C1 H1 109.8 . . ?
C6 C1 H1 109.8 . . ?
C2 C1 H1 109.8 . . ?
C3 C2 C1 106.1(4) . . ?
C3 C2 H2C 110.5 . . ?
C1 C2 H2C 110.5 . . ?
C3 C2 H2D 110.5 . . ?
C1 C2 H2D 110.5 . . ?
H2C C2 H2D 108.7 . . ?
C2 C3 C4 103.9(3) . . ?
C2 C3 C14 116.7(4) . . ?
C4 C3 C14 110.5(3) . . ?
C2 C3 H3 108.5 . . ?
C4 C3 H3 108.5 . . ?
C14 C3 H3 108.5 . . ?
C3 C4 C5 103.3(4) . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
C5 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C1 C5 C4 104.9(4) . . ?
C1 C5 H5A 110.8 . . ?
C4 C5 H5A 110.8 . . ?
C1 C5 H5B 110.8 . . ?
C4 C5 H5B 110.8 . . ?
H5A C5 H5B 108.8 . . ?
N1 C6 C1 112.2(3) . . ?
N1 C6 H6A 109.2 . . ?
C1 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C12 C7 C8 120.6(5) . . ?
C12 C7 N1 120.7(5) . . ?
C8 C7 N1 118.7(4) . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.6(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.9(5) . . ?
C11 C10 C13 101.3(13) . . ?
C9 C10 C13 139.6(13) . . ?
C11 C10 Cl1A 125.7(5) . . ?
C9 C10 Cl1A 115.4(6) . . ?
C12 C11 C10 121.5(6) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 118.9(6) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C13A H13D 109.5 . . ?
C18 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C18 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
N2 C14 C3 114.4(3) . . ?
N2 C14 H14A 108.7 . . ?
C3 C14 H14A 108.7 . . ?
N2 C14 H14B 108.7 . . ?
C3 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C20 C15 C16 121.0(5) . . ?
C20 C15 N2 120.3(4) . . ?
C16 C15 N2 118.7(4) . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 119.6(5) . . ?
C17 C18 C13A 134.3(12) . . ?
C19 C18 C13A 105.9(12) . . ?
C17 C18 Cl1 117.5(5) . . ?
C19 C18 Cl1 122.9(5) . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 119.1(5) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
Cl6 C21 Cl5 113(2) . . ?
Cl6 C21 Cl4 110(2) . . ?
Cl5 C21 Cl4 116(2) . . ?
Cl6 C21 H21 105.4 . . ?
Cl5 C21 H21 105.4 . . ?
Cl4 C21 H21 105.4 . . ?
Cl9 C32 Cl7 112.7(11) . . ?
Cl9 C32 Cl8 108.3(8) . . ?
Cl7 C32 Cl8 110.7(5) . . ?
Cl9 C32 H32 108.3 . . ?
Cl7 C32 H32 108.3 . . ?
Cl8 C32 H32 108.3 . . ?
Cl9A C32A Cl8A 116(3) . . ?
Cl9A C32A Cl7A 103(3) . . ?
Cl8A C32A Cl7A 112(2) . . ?
Cl9A C32A H32A 108.6 . . ?
Cl8A C32A H32A 108.6 . . ?
Cl7A C32A H32A 108.6 . . ?
Cl4A C21A Cl6A 114(3) . . ?
Cl4A C21A Cl5A 106(2) . . ?
Cl6A C21A Cl5A 106(2) . . ?
Cl4A C21A H21A 110.5 . . ?
Cl6A C21A H21A 110.5 . . ?
Cl5A C21A H21A 110.5 . . ?
 
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_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C5 C1 C2 C3 -5.0(5) . . . . ?
C6 C1 C2 C3 -126.9(4) . . . . ?
C1 C2 C3 C4 27.8(5) . . . . ?
C1 C2 C3 C14 149.7(4) . . . . ?
C2 C3 C4 C5 -40.0(5) . . . . ?
C14 C3 C4 C5 -165.9(4) . . . . ?
C6 C1 C5 C4 99.0(4) . . . . ?
C2 C1 C5 C4 -19.5(5) . . . . ?
C3 C4 C5 C1 36.9(5) . . . . ?
C7 N1 C6 C1 172.4(4) . . . . ?
C5 C1 C6 N1 69.2(4) . . . . ?
C2 C1 C6 N1 -173.8(4) . . . . ?
C6 N1 C7 C12 -88.8(5) . . . . ?
C6 N1 C7 C8 90.3(5) . . . . ?
C12 C7 C8 C9 1.3(7) . . . . ?
N1 C7 C8 C9 -177.8(4) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C8 C9 C10 C11 -1.6(8) . . . . ?
C8 C9 C10 C13 -176(2) . . . . ?
C8 C9 C10 Cl1A 175.6(4) . . . . ?
C9 C10 C11 C12 1.4(10) . . . . ?
C13 C10 C11 C12 177.7(16) . . . . ?
Cl1A C10 C11 C12 -175.5(5) . . . . ?
C10 C11 C12 C7 0.1(10) . . . . ?
C8 C7 C12 C11 -1.5(8) . . . . ?
N1 C7 C12 C11 177.6(5) . . . . ?
C15 N2 C14 C3 -61.5(5) . . . . ?
C2 C3 C14 N2 77.5(5) . . . . ?
C4 C3 C14 N2 -164.1(4) . . . . ?
C14 N2 C15 C20 -66.8(5) . . . . ?
C14 N2 C15 C16 113.6(4) . . . . ?
C20 C15 C16 C17 1.8(6) . . . . ?
N2 C15 C16 C17 -178.6(3) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C16 C17 C18 C13A -174(3) . . . . ?
C16 C17 C18 Cl1 176.5(4) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C13A C18 C19 C20 176(2) . . . . ?
Cl1 C18 C19 C20 -176.6(4) . . . . ?
C18 C19 C20 C15 0.9(8) . . . . ?
C16 C15 C20 C19 -2.0(7) . . . . ?
N2 C15 C20 C19 178.4(4) . . . . ?
 
_refine_diff_density_max    1.196
_refine_diff_density_min   -0.669
_refine_diff_density_rms    0.149



