#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:15:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180496 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/65/7216579.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7216579
loop_
_publ_author_name
'Litvinov, A. L.'
'Konarev, D. V.'
'Kovalevsky, A. Yu.'
'Neretin, I. S.'
'Slovokhotov, Yu. L.'
'Coppens, P.'
'Lyubovskaya, R. N.'
_publ_section_title
;
 Molecular complexes of fullerene C60 with aromatic hydrocarbons
 containing flexible phenyl substituents
;
_journal_issue                   104
_journal_name_full               CrystEngComm
_journal_page_first              618
_journal_paper_doi               10.1039/b209875j
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety         'C60, 2(C24 H18), C6 H5 Cl'
_chemical_formula_sum            'C114 H41 Cl'
_chemical_formula_weight         1445.92
_chemical_name_systematic
; 
[60]fullerene 1,3,5-triphenylbenzene chlorobenzene clathrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.17(4)
_cell_angle_beta                 91.06(5)
_cell_angle_gamma                111.42(3)
_cell_formula_units_Z            1
_cell_length_a                   10.089(6)
_cell_length_b                   12.709(5)
_cell_length_c                   13.642(5)
_cell_measurement_temperature    110(1)
_cell_volume                     1627.4(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(1)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14107
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'black '
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.848
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.2719
_reflns_number_gt                6297
_reflns_number_total             9328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209875j.txt
_cod_data_source_block           tri1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1627.3(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2100(2) 0.55189(19) 0.10197(17) 0.0260(5) Uani 1 1 d .
C2 C 0.2007(2) 0.5826(2) 0.00140(17) 0.0269(5) Uani 1 1 d .
C3 C 0.3050(2) 0.67829(19) -0.03440(17) 0.0276(5) Uani 1 1 d .
C4 C 0.4214(2) 0.74735(18) 0.02953(17) 0.0257(5) Uani 1 1 d .
C5 C 0.4298(2) 0.71836(18) 0.12637(17) 0.0260(5) Uani 1 1 d .
C6 C 0.3216(2) 0.61797(19) 0.16360(16) 0.0261(5) Uani 1 1 d .
C7 C 0.1618(2) 0.42966(19) 0.10499(16) 0.0245(4) Uani 1 1 d .
C8 C 0.1242(2) 0.38504(19) 0.00579(16) 0.0246(4) Uani 1 1 d .
C9 C 0.1480(2) 0.4788(2) -0.05846(17) 0.0270(5) Uani 1 1 d .
C10 C 0.2010(2) 0.4757(2) -0.15106(17) 0.0271(5) Uani 1 1 d .
C11 C 0.3101(2) 0.5762(2) -0.18824(16) 0.0265(5) Uani 1 1 d .
C12 C 0.3600(2) 0.67514(19) -0.13097(17) 0.0274(5) Uani 1 1 d .
C13 C 0.5112(2) 0.74250(18) -0.12644(16) 0.0253(5) Uani 1 1 d .
C14 C 0.5487(2) 0.78768(17) -0.02786(17) 0.0264(5) Uani 1 1 d .
C15 C 0.6798(2) 0.79656(17) 0.01480(17) 0.0257(5) Uani 1 1 d .
C16 C 0.6880(2) 0.76624(18) 0.11575(16) 0.0254(4) Uani 1 1 d .
C17 C 0.5662(2) 0.72813(18) 0.17062(16) 0.0255(4) Uani 1 1 d .
C18 C 0.5410(2) 0.63340(19) 0.23442(15) 0.0263(5) Uani 1 1 d .
C19 C 0.3914(2) 0.56620(19) 0.23036(15) 0.0253(4) Uani 1 1 d .
C20 C 0.3445(2) 0.44893(19) 0.23292(15) 0.0246(4) Uani 1 1 d .
C21 C 0.2288(2) 0.37954(18) 0.16921(16) 0.0234(4) Uani 1 1 d .
C22 C 0.2594(2) 0.28263(18) 0.13641(16) 0.0231(4) Uani 1 1 d .
C23 C 0.2229(2) 0.23916(17) 0.04101(16) 0.0226(4) Uani 1 1 d .
C24 C 0.1543(2) 0.29183(18) -0.02565(17) 0.0251(5) Uani 1 1 d .
C25 C 0.2098(2) 0.28851(19) -0.12255(16) 0.0253(5) Uani 1 1 d .
C26 C 0.2322(2) 0.3783(2) -0.18401(16) 0.0264(5) Uani 1 1 d .
C27 C 0.3591(2) 0.4181(2) -0.24121(15) 0.0264(5) Uani 1 1 d .
C28 C 0.4069(2) 0.54079(19) -0.24366(15) 0.0262(5) Uani 1 1 d .
C29 C 0.4484(2) 0.39448(19) 0.23992(15) 0.0247(4) Uani 1 1 d .
C30 C 0.3955(2) 0.29179(18) 0.18014(16) 0.0243(4) Uani 1 1 d .
C101 C 0.4926(2) 0.81380(17) 0.48528(15) 0.0199(4) Uani 1 1 d .
C102 C 0.4179(2) 0.83870(17) 0.40793(15) 0.0203(4) Uani 1 1 d .
H10A H 0.4435 0.8311 0.3438 0.024 Uiso 1 1 calc R
C103 C 0.3049(2) 0.87500(17) 0.42540(15) 0.0199(4) Uani 1 1 d .
C104 C 0.2675(2) 0.88583(17) 0.52148(15) 0.0201(4) Uani 1 1 d .
H10B H 0.1915 0.9086 0.5337 0.024 Uiso 1 1 calc R
C105 C 0.34298(19) 0.86288(17) 0.60026(14) 0.0189(4) Uani 1 1 d .
C106 C 0.4538(2) 0.82628(17) 0.58140(15) 0.0204(4) Uani 1 1 d .
H10C H 0.5031 0.8098 0.6335 0.024 Uiso 1 1 calc R
C107 C 0.6159(2) 0.77939(18) 0.46653(15) 0.0212(4) Uani 1 1 d .
C108 C 0.6347(3) 0.6931(2) 0.51896(18) 0.0376(6) Uani 1 1 d .
H10D H 0.5668 0.6538 0.5635 0.045 Uiso 1 1 calc R
C109 C 0.7533(3) 0.6649(3) 0.5057(2) 0.0502(8) Uani 1 1 d .
H10E H 0.7647 0.6069 0.5412 0.060 Uiso 1 1 calc R
C110 C 0.8553(3) 0.7227(3) 0.43963(19) 0.0430(7) Uani 1 1 d .
H11A H 0.9358 0.7045 0.4316 0.052 Uiso 1 1 calc R
C111 C 0.8371(2) 0.8070(2) 0.38590(18) 0.0312(5) Uani 1 1 d .
H11B H 0.9048 0.8451 0.3408 0.037 Uiso 1 1 calc R
C112 C 0.7178(2) 0.83557(19) 0.39877(16) 0.0236(4) Uani 1 1 d .
H11C H 0.7059 0.8924 0.3620 0.028 Uiso 1 1 calc R
C113 C 0.23083(19) 0.90453(17) 0.34156(14) 0.0187(4) Uani 1 1 d .
C114 C 0.2024(2) 0.84054(19) 0.25397(15) 0.0233(4) Uani 1 1 d .
H11D H 0.2248 0.7759 0.2496 0.028 Uiso 1 1 calc R
C115 C 0.1413(2) 0.8720(2) 0.17342(16) 0.0275(5) Uani 1 1 d .
H11E H 0.1234 0.8286 0.1155 0.033 Uiso 1 1 calc R
C116 C 0.1070(2) 0.9675(2) 0.17877(17) 0.0301(5) Uani 1 1 d .
H11F H 0.0667 0.9890 0.1245 0.036 Uiso 1 1 calc R
C117 C 0.1329(2) 1.03108(19) 0.26521(17) 0.0271(5) Uani 1 1 d .
H11G H 0.1092 1.0952 0.2690 0.033 Uiso 1 1 calc R
C118 C 0.1937(2) 1.00042(18) 0.34649(16) 0.0223(4) Uani 1 1 d .
H11H H 0.2098 1.0437 0.4044 0.027 Uiso 1 1 calc R
C119 C 0.3102(2) 0.88316(17) 0.70305(14) 0.0193(4) Uani 1 1 d .
C120 C 0.1698(2) 0.84544(19) 0.73512(16) 0.0246(4) Uani 1 1 d .
H12A H 0.0948 0.8066 0.6918 0.029 Uiso 1 1 calc R
C121 C 0.1425(2) 0.8661(2) 0.83194(17) 0.0284(5) Uani 1 1 d .
H12B H 0.0494 0.8393 0.8533 0.034 Uiso 1 1 calc R
C122 C 0.2528(2) 0.92602(19) 0.89640(16) 0.0272(5) Uani 1 1 d .
H12C H 0.2335 0.9412 0.9604 0.033 Uiso 1 1 calc R
C123 C 0.3920(2) 0.96341(18) 0.86562(15) 0.0239(4) Uani 1 1 d .
H12D H 0.4665 1.0032 0.9090 0.029 Uiso 1 1 calc R
C124 C 0.4201(2) 0.94129(17) 0.76987(15) 0.0204(4) Uani 1 1 d .
H12E H 0.5139 0.9657 0.7499 0.024 Uiso 1 1 calc R
C151 C -0.0071(4) 0.4975(3) 0.55199(19) 0.0250(8) Uiso 0.50 1 d PG
C152 C 0.1180(3) 0.5699(3) 0.5122(2) 0.028(4) Uiso 0.50 1 d PG
H15A H 0.1928 0.6197 0.5544 0.033 Uiso 0.50 1 d PR
C153 C 0.1348(3) 0.5702(3) 0.4113(2) 0.0321(10) Uiso 0.50 1 d PG
H15B H 0.2212 0.6202 0.3838 0.039 Uiso 0.50 1 d PR
C154 C 0.0265(4) 0.4981(3) 0.35017(19) 0.050 Uiso 0.50 1 d PG
H15C H 0.0381 0.4983 0.2805 0.060 Uiso 0.50 1 d PR
C155 C -0.0986(3) 0.4257(3) 0.3900(2) 0.0295(9) Uiso 0.50 1 d PG
H15D H -0.1734 0.3759 0.3478 0.035 Uiso 0.50 1 d PR
C156 C -0.1154(3) 0.4254(3) 0.4909(2) 0.025(3) Uiso 0.50 1 d PG
H15E H -0.2018 0.3754 0.5184 0.030 Uiso 0.50 1 d PR
Cl1 Cl -0.0296(2) 0.4975(2) 0.67220(15) 0.0795(6) Uani 0.50 1 d P
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'
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
C6 C1 C2 120.5(2) . .
C6 C1 C7 119.7(2) . .
C2 C1 C7 108.3(2) . .
C3 C2 C1 119.9(2) . .
C3 C2 C9 119.8(2) . .
C1 C2 C9 107.76(19) . .
C2 C3 C12 120.2(2) . .
C2 C3 C4 119.8(2) . .
C12 C3 C4 108.08(19) . .
C5 C4 C3 120.3(2) . .
C5 C4 C14 120.1(2) . .
C3 C4 C14 108.0(2) . .
C4 C5 C17 120.2(2) . .
C4 C5 C6 119.9(2) . .
C17 C5 C6 107.91(19) . .
C1 C6 C19 120.7(2) . .
C1 C6 C5 119.6(2) . .
C19 C6 C5 107.78(19) . .
C21 C7 C8 120.2(2) . .
C21 C7 C1 119.7(2) . .
C8 C7 C1 107.76(19) . .
C24 C8 C9 119.7(2) . .
C24 C8 C7 120.0(2) . .
C9 C8 C7 108.3(2) . .
C10 C9 C8 120.1(2) . .
C10 C9 C2 120.1(2) . .
C8 C9 C2 107.9(2) . .
C9 C10 C26 120.2(2) . .
C9 C10 C11 120.0(2) . .
C26 C10 C11 107.8(2) . .
C12 C11 C28 120.4(2) . .
C12 C11 C10 119.8(2) . .
C28 C11 C10 108.1(2) . .
C11 C12 C3 120.2(2) . .
C11 C12 C13 119.7(2) . .
C3 C12 C13 107.8(2) . .
C30 C13 C14 120.51(19) 2_665 .
C30 C13 C12 119.8(2) 2_665 .
C14 C13 C12 108.2(2) . .
C15 C14 C13 120.0(2) . .
C15 C14 C4 119.6(2) . .
C13 C14 C4 108.00(19) . .
C14 C15 C16 120.2(2) . .
C14 C15 C23 119.6(2) . 2_665
C16 C15 C23 108.3(2) . 2_665
C17 C16 C25 119.8(2) . 2_665
C17 C16 C15 120.1(2) . .
C25 C16 C15 107.93(19) 2_665 .
C16 C17 C18 120.2(2) . .
C16 C17 C5 119.8(2) . .
C18 C17 C5 107.60(19) . .
C27 C18 C19 120.3(2) 2_665 .
C27 C18 C17 119.6(2) 2_665 .
C19 C18 C17 108.4(2) . .
C20 C19 C18 120.5(2) . .
C20 C19 C6 119.3(2) . .
C18 C19 C6 108.30(19) . .
C19 C20 C21 120.5(2) . .
C19 C20 C29 119.40(19) . .
C21 C20 C29 107.94(19) . .
C7 C21 C20 120.1(2) . .
C7 C21 C22 119.7(2) . .
C20 C21 C22 108.40(19) . .
C23 C22 C21 120.33(19) . .
C23 C22 C30 119.9(2) . .
C21 C22 C30 107.9(2) . .
C22 C23 C24 119.9(2) . .
C22 C23 C15 120.29(19) . 2_665
C24 C23 C15 107.73(19) . 2_665
C8 C24 C23 120.0(2) . .
C8 C24 C25 120.2(2) . .
C23 C24 C25 108.02(19) . .
C26 C25 C16 120.4(2) . 2_665
C26 C25 C24 119.9(2) . .
C16 C25 C24 108.02(19) 2_665 .
C25 C26 C27 119.9(2) . .
C25 C26 C10 119.8(2) . .
C27 C26 C10 108.0(2) . .
C18 C27 C26 120.1(2) 2_665 .
C18 C27 C28 119.64(19) 2_665 .
C26 C27 C28 107.9(2) . .
C29 C28 C11 120.0(2) 2_665 .
C29 C28 C27 119.9(2) 2_665 .
C11 C28 C27 108.16(19) . .
C28 C29 C30 119.9(2) 2_665 .
C28 C29 C20 120.2(2) 2_665 .
C30 C29 C20 107.68(18) . .
C13 C30 C29 120.2(2) 2_665 .
C13 C30 C22 119.8(2) 2_665 .
C29 C30 C22 108.08(19) . .
C102 C101 C106 118.97(18) . .
C102 C101 C107 120.73(18) . .
C106 C101 C107 120.25(18) . .
C101 C102 C103 120.95(19) . .
C104 C103 C102 119.02(18) . .
C104 C103 C113 121.43(18) . .
C102 C103 C113 119.52(18) . .
C103 C104 C105 120.80(18) . .
C106 C105 C104 119.27(18) . .
C106 C105 C119 119.98(17) . .
C104 C105 C119 120.67(18) . .
C105 C106 C101 120.98(18) . .
C108 C107 C112 118.61(19) . .
C108 C107 C101 120.46(19) . .
C112 C107 C101 120.88(18) . .
C109 C108 C107 120.7(2) . .
C108 C109 C110 120.2(2) . .
C111 C110 C109 119.9(2) . .
C110 C111 C112 120.2(2) . .
C111 C112 C107 120.4(2) . .
C114 C113 C118 118.23(18) . .
C114 C113 C103 120.83(19) . .
C118 C113 C103 120.87(19) . .
C115 C114 C113 121.0(2) . .
C116 C115 C114 120.2(2) . .
C117 C116 C115 119.5(2) . .
C116 C117 C118 120.8(2) . .
C117 C118 C113 120.2(2) . .
C120 C119 C124 118.51(19) . .
C120 C119 C105 121.42(19) . .
C124 C119 C105 120.07(18) . .
C121 C120 C119 120.0(2) . .
C122 C121 C120 120.5(2) . .
C121 C122 C123 119.9(2) . .
C122 C123 C124 119.8(2) . .
C123 C124 C119 121.17(19) . .
C154 C151 C153 61.3(2) 2_566 2_566
C154 C151 C155 61.2(2) 2_566 2_566
C153 C151 C155 122.3(4) 2_566 2_566
C154 C151 C152 119.9(4) 2_566 .
C153 C151 C152 176.6(5) 2_566 .
C155 C151 C152 58.7(3) 2_566 .
C154 C151 C156 120.0(4) 2_566 .
C153 C151 C156 58.8(3) 2_566 .
C155 C151 C156 176.5(5) 2_566 .
C152 C151 C156 120.0 . .
C154 C151 C152 121.1(4) 2_566 2_566
C153 C151 C152 60.0(3) 2_566 2_566
C155 C151 C152 173.2(7) 2_566 2_566
C152 C151 C152 118.6(2) . 2_566
C156 C151 C152 3.4(3) . 2_566
C154 C151 C156 120.9(5) 2_566 2_566
C153 C151 C156 173.2(7) 2_566 2_566
C155 C151 C156 59.8(3) 2_566 2_566
C152 C151 C156 3.3(3) . 2_566
C156 C151 C156 118.7(2) . 2_566
C152 C151 C156 117.1(4) 2_566 2_566
C154 C151 C151 173.7(8) 2_566 2_566
C153 C151 C151 118.5(5) 2_566 2_566
C155 C151 C151 118.3(5) 2_566 2_566
C152 C151 C151 60.0(2) . 2_566
C156 C151 C151 60.1(2) . 2_566
C152 C151 C151 58.7(3) 2_566 2_566
C156 C151 C151 58.6(3) 2_566 2_566
C154 C151 Cl1 2.6(3) 2_566 .
C153 C151 Cl1 60.8(2) 2_566 .
C155 C151 Cl1 61.9(2) 2_566 .
C152 C151 Cl1 120.5(2) . .
C156 C151 Cl1 119.5(2) . .
C152 C151 Cl1 120.7(3) 2_566 .
C156 C151 Cl1 121.7(3) 2_566 .
C151 C151 Cl1 176.2(5) 2_566 .
C156 C152 C155 113(5) 2_566 2_566
C156 C152 C151 104(4) 2_566 .
C155 C152 C151 60.1(3) 2_566 .
C156 C152 C153 64(5) 2_566 .
C155 C152 C153 176.8(5) 2_566 .
C151 C152 C153 120.0 . .
C156 C152 C151 75(4) 2_566 2_566
C155 C152 C151 121.1(5) 2_566 2_566
C151 C152 C151 61.4(2) . 2_566
C153 C152 C151 58.7(2) . 2_566
C156 C153 C151 61.3(2) 2_566 2_566
C156 C153 C154 120.0(2) 2_566 .
C151 C153 C154 58.8(2) 2_566 .
C156 C153 C152 3.2(3) 2_566 .
C151 C153 C152 61.3(2) 2_566 .
C154 C153 C152 120.0 . .
C156 C153 Cl1 130.0(3) 2_566 2_566
C151 C153 Cl1 68.8(2) 2_566 2_566
C154 C153 Cl1 10.36(17) . 2_566
C152 C153 Cl1 130.13(16) . 2_566
Cl1 C154 C151 166.2(13) 2_566 2_566
Cl1 C154 C153 116.2(10) 2_566 .
C151 C154 C153 60.0(2) 2_566 .
Cl1 C154 C155 122.7(10) 2_566 .
C151 C154 C155 60.1(2) 2_566 .
C153 C154 C155 120.0 . .
C152 C155 C151 61.2(2) 2_566 2_566
C152 C155 C156 3.2(3) 2_566 .
C151 C155 C156 61.4(2) 2_566 .
C152 C155 C154 119.9(2) 2_566 .
C151 C155 C154 58.7(2) 2_566 .
C156 C155 C154 120.0 . .
C152 C155 Cl1 129.0(3) 2_566 2_566
C151 C155 Cl1 67.9(2) 2_566 2_566
C156 C155 Cl1 129.31(16) . 2_566
C154 C155 Cl1 9.54(16) . 2_566
C152 C156 C153 113(5) 2_566 2_566
C152 C156 C155 64(4) 2_566 .
C153 C156 C155 176.8(5) 2_566 .
C152 C156 C151 101(4) 2_566 .
C153 C156 C151 60.0(3) 2_566 .
C155 C156 C151 120.0 . .
C152 C156 C151 73(4) 2_566 2_566
C153 C156 C151 120.9(5) 2_566 2_566
C155 C156 C151 58.8(2) . 2_566
C151 C156 C151 61.3(2) . 2_566
C154 Cl1 C153 53.4(9) 2_566 2_566
C154 Cl1 C155 47.7(9) 2_566 2_566
C153 Cl1 C155 100.4(2) 2_566 2_566
C154 Cl1 C151 11.2(14) 2_566 .
C153 Cl1 C151 50.4(2) 2_566 .
C155 Cl1 C151 50.2(2) 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.388(3) .
C1 C2 1.445(3) .
C1 C7 1.450(3) .
C2 C3 1.390(3) .
C2 C9 1.455(4) .
C3 C12 1.445(3) .
C3 C4 1.445(3) .
C4 C5 1.388(3) .
C4 C14 1.448(3) .
C5 C17 1.454(3) .
C5 C6 1.451(3) .
C6 C19 1.448(3) .
C7 C21 1.395(3) .
C7 C8 1.445(3) .
C8 C24 1.388(3) .
C8 C9 1.445(3) .
C9 C10 1.386(3) .
C10 C26 1.449(4) .
C10 C11 1.456(3) .
C11 C12 1.389(4) .
C11 C28 1.436(3) .
C12 C13 1.450(3) .
C13 C30 1.388(3) 2_665
C13 C14 1.440(3) .
C14 C15 1.400(3) .
C15 C16 1.447(3) .
C15 C23 1.445(3) 2_665
C16 C17 1.386(3) .
C16 C25 1.442(3) 2_665
C17 C18 1.449(3) .
C18 C27 1.390(3) 2_665
C18 C19 1.437(3) .
C19 C20 1.391(3) .
C20 C21 1.440(3) .
C20 C29 1.455(3) .
C21 C22 1.440(3) .
C22 C23 1.392(3) .
C22 C30 1.451(3) .
C23 C24 1.447(3) .
C23 C15 1.445(3) 2_665
C24 C25 1.451(3) .
C25 C26 1.383(3) .
C25 C16 1.442(3) 2_665
C26 C27 1.444(3) .
C27 C18 1.390(3) 2_665
C27 C28 1.455(3) .
C28 C29 1.389(3) 2_665
C29 C28 1.389(3) 2_665
C29 C30 1.444(3) .
C30 C13 1.388(3) 2_665
C101 C102 1.393(3) .
C101 C106 1.398(3) .
C101 C107 1.486(3) .
C102 C103 1.400(3) .
C103 C104 1.388(3) .
C103 C113 1.482(3) .
C104 C105 1.402(3) .
C105 C106 1.385(3) .
C105 C119 1.486(3) .
C107 C108 1.389(3) .
C107 C112 1.395(3) .
C108 C109 1.383(3) .
C109 C110 1.385(4) .
C110 C111 1.374(4) .
C111 C112 1.392(3) .
C113 C114 1.396(3) .
C113 C118 1.401(3) .
C114 C115 1.386(3) .
C115 C116 1.380(4) .
C116 C117 1.381(4) .
C117 C118 1.387(3) .
C119 C120 1.401(3) .
C119 C124 1.394(3) .
C120 C121 1.393(3) .
C121 C122 1.381(3) .
C122 C123 1.385(3) .
C123 C124 1.386(3) .
C151 C154 1.355(5) 2_566
C151 C153 1.372(6) 2_566
C151 C155 1.376(6) 2_566
C151 C152 1.3900 .
C151 C156 1.3900 .
C151 C152 1.409(6) 2_566
C151 C156 1.413(6) 2_566
C151 C151 1.429(5) 2_566
C151 Cl1 1.660(3) .
C152 C156 0.084(8) 2_566
C152 C155 1.355(6) 2_566
C152 C153 1.3900 .
C152 C151 1.409(6) 2_566
C153 C156 1.355(6) 2_566
C153 C151 1.372(5) 2_566
C153 C154 1.3900 .
C153 Cl1 1.553(5) 2_566
C154 Cl1 0.311(4) 2_566
C154 C151 1.355(5) 2_566
C154 C155 1.3900 .
C155 C152 1.355(6) 2_566
C155 C151 1.376(6) 2_566
C155 C156 1.3900 .
C155 Cl1 1.580(5) 2_566
C156 C152 0.084(8) 2_566
C156 C153 1.355(6) 2_566
C156 C151 1.413(5) 2_566
Cl1 C154 0.311(4) 2_566
Cl1 C153 1.553(5) 2_566
Cl1 C155 1.580(5) 2_566
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
C101 C102 C103 C104 -0.1(3)
C102 C103 C104 C105 1.1(3)
C103 C104 C105 C106 -1.6(3)
C104 C105 C106 C107 4.1(4)
C105 C106 C107 C108 -148.0(3)
C106 C107 C108 C109 -156.7(3)
C107 C108 C109 C110 0.0(5)
C108 C109 C110 C111 -1.1(5)
C109 C110 C111 C112 1.0(4)
C110 C111 C112 C113 -116.9(5)
C111 C112 C113 C114 13.3(6)
C112 C113 C114 C115 -141.82(18)
C113 C114 C115 C116 -0.2(3)
C114 C115 C116 C117 -0.5(3)
C115 C116 C117 C118 0.4(3)
C116 C117 C118 C119 -123.7(6)
C117 C118 C119 C120 20.1(6)
C118 C119 C120 C121 -142.08(19)
C119 C120 C121 C122 1.5(3)
C120 C121 C122 C123 -1.7(3)
C121 C122 C123 C124 0.5(3)
