#------------------------------------------------------------------------------
#$Date: 2017-11-29 12:25:26 +0200 (Wed, 29 Nov 2017) $
#$Revision: 203790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/83/1548327.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_1548327
loop_
_publ_author_name
'Yuan-Zhi Tan'
'Bo Yang'
'Khaled Parvez'
'Akimitsu Narita'
'Silvio Osella'
'David Beljonne'
'Xinliang Feng'
'Klaus Mullen'
_publ_section_title
;
 Atomically precise edge chlorination of nanographenes and its application
 in graphene nanoribbons
;
_journal_name_full               'Nature Communications'
_journal_page_first              2646
_journal_paper_doi               10.1038/ncomms3646
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C96 H3 Cl27'
_chemical_formula_sum            'C96 H3 Cl27'
_chemical_formula_weight         2113.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.242(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.715(4)
_cell_length_b                   22.1591(12)
_cell_length_c                   24.607(3)
_cell_measurement_temperature    173(2)
_cell_volume                     17956(4)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32778
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.49
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.891
_exptl_absorpt_correction_T_max  0.3840
_exptl_absorpt_correction_T_min  0.2430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         14891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0820P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                6326
_reflns_number_total             14891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            5.cif
_cod_data_source_block           5
_cod_original_cell_volume        17956(3)
_cod_database_code               1548327
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl10 Cl 0.69200(5) 0.44838(6) 0.52514(9) 0.0966(5) Uani 1 1 d . . .
Cl13 Cl 0.53993(5) 0.45485(6) 0.49167(9) 0.1052(6) Uani 1 1 d . . .
Cl11 Cl 0.62208(6) 0.39142(7) 0.53577(10) 0.1123(6) Uani 1 1 d . . .
Cl7 Cl 0.83807(6) 0.48619(7) 0.30538(9) 0.1071(6) Uani 1 1 d . . .
Cl5 Cl 0.89226(6) 0.69388(8) 0.26566(9) 0.1119(6) Uani 1 1 d . . .
Cl21 Cl 0.55845(6) 1.21350(7) 0.32638(10) 0.1116(7) Uani 1 1 d . . .
Cl18 Cl 0.51581(6) 0.92713(7) 0.51267(10) 0.1178(7) Uani 1 1 d . . .
Cl16 Cl 0.44472(6) 0.71526(7) 0.49037(10) 0.1116(7) Uani 1 1 d . . .
Cl9 Cl 0.82586(6) 0.38759(7) 0.46668(10) 0.1109(6) Uani 1 1 d . . .
Cl17 Cl 0.44897(6) 0.84933(7) 0.51619(10) 0.1174(7) Uani 1 1 d . . .
Cl8 Cl 0.88472(5) 0.46839(7) 0.44348(9) 0.1057(6) Uani 1 1 d . . .
Cl19 Cl 0.49431(6) 1.00776(8) 0.35229(11) 0.1235(7) Uani 1 1 d . . .
Cl2 Cl 0.88755(6) 0.94740(8) 0.39382(10) 0.1151(6) Uani 1 1 d . . .
Cl12 Cl 0.49386(6) 0.48331(7) 0.35386(10) 0.1186(7) Uani 1 1 d . . .
Cl4 Cl 0.95390(5) 0.73739(9) 0.38880(10) 0.1187(7) Uani 1 1 d . . .
Cl3 Cl 0.95997(6) 0.87274(9) 0.40942(10) 0.1216(7) Uani 1 1 d . . .
Cl23 Cl 0.71776(6) 1.21471(8) 0.26831(11) 0.1262(7) Uani 1 1 d . . .
Cl22 Cl 0.62798(7) 1.24015(7) 0.45293(10) 0.1231(7) Uani 1 1 d . . .
Cl20 Cl 0.48618(6) 1.13758(8) 0.31427(11) 0.1220(7) Uani 1 1 d . . .
Cl6 Cl 0.88816(6) 0.55589(9) 0.25500(10) 0.1219(7) Uani 1 1 d . . .
Cl1 Cl 0.78986(7) 1.01225(9) 0.25282(11) 0.1285(7) Uani 1 1 d . . .
Cl15 Cl 0.41619(6) 0.68477(8) 0.35574(11) 0.1231(7) Uani 1 1 d . . .
Cl14 Cl 0.41482(7) 0.55344(9) 0.31957(12) 0.1356(8) Uani 1 1 d . . .
Cl25 Cl 0.77292(7) 1.14497(10) 0.22658(11) 0.1382(8) Uani 1 1 d . . .
Cl24 Cl 0.70013(8) 1.30626(8) 0.45054(12) 0.1491(9) Uani 1 1 d . . .
Cl26 Cl 0.74715(8) 0.43339(8) 0.45499(16) 0.1818(14) Uani 1 1 d . . .
C28 C 0.65990(18) 0.8346(2) 0.4277(3) 0.0824(18) Uani 1 1 d . . .
C29 C 0.78479(18) 0.7744(2) 0.4001(3) 0.0811(18) Uani 1 1 d . . .
C30 C 0.84327(18) 0.5864(3) 0.3733(3) 0.0869(19) Uani 1 1 d . . .
C31 C 0.70032(17) 0.6764(2) 0.4407(3) 0.0764(17) Uani 1 1 d . . .
C33 C 0.5615(2) 0.9248(2) 0.4349(3) 0.094(2) Uani 1 1 d . . .
H33 H 0.5403 0.9459 0.4389 0.112 Uiso 1 1 calc R . .
C34 C 0.60472(19) 0.6419(2) 0.4532(3) 0.0855(19) Uani 1 1 d . . .
C35 C 0.6098(2) 1.0531(2) 0.3916(3) 0.0879(19) Uani 1 1 d . . .
C36 C 0.73248(17) 0.6446(2) 0.4353(3) 0.0757(17) Uani 1 1 d . . .
C37 C 0.67117(17) 0.6436(2) 0.4526(3) 0.0771(17) Uani 1 1 d . . .
C38 C 0.72495(17) 0.7729(2) 0.4198(3) 0.0755(17) Uani 1 1 d . . .
C39 C 0.84621(19) 0.6487(3) 0.3798(3) 0.0874(19) Uani 1 1 d . . .
C40 C 0.75702(18) 0.7410(2) 0.4142(3) 0.0805(18) Uani 1 1 d . . .
C42 C 0.72018(17) 0.8352(2) 0.4092(3) 0.0745(16) Uani 1 1 d . . .
C43 C 0.7042(2) 1.0232(3) 0.3738(3) 0.094(2) Uani 1 1 d . . .
C44 C 0.74739(19) 0.8680(3) 0.3925(3) 0.0846(18) Uani 1 1 d . . .
C45 C 0.66447(18) 0.7711(2) 0.4379(3) 0.0833(19) Uani 1 1 d . . .
C47 C 0.73549(19) 0.5814(2) 0.4423(3) 0.089(2) Uani 1 1 d . . .
C48 C 0.69696(18) 0.7404(2) 0.4335(3) 0.0800(17) Uani 1 1 d . . .
C49 C 0.76052(18) 0.6787(3) 0.4211(3) 0.0813(18) Uani 1 1 d . . .
C50 C 0.5856(2) 0.9568(2) 0.4138(3) 0.088(2) Uani 1 1 d . . .
C51 C 0.8684(2) 0.6827(3) 0.3556(3) 0.097(2) Uani 1 1 d . . .
C52 C 0.5338(2) 0.6387(3) 0.4387(3) 0.097(2) Uani 1 1 d . . .
C53 C 0.67548(19) 0.5797(2) 0.4625(3) 0.088(2) Uani 1 1 d . . .
C54 C 0.57046(19) 0.6727(2) 0.4509(3) 0.0869(19) Uani 1 1 d . . .
C55 C 0.78030(19) 0.8377(3) 0.3896(3) 0.0857(18) Uani 1 1 d . . .
C56 C 0.63729(18) 0.6756(2) 0.4528(3) 0.0832(18) Uani 1 1 d . . .
C57 C 0.60708(19) 0.5774(2) 0.4585(3) 0.087(2) Uani 1 1 d . . .
C58 C 0.5390(2) 1.0469(3) 0.3669(3) 0.100(2) Uani 1 1 d . . .
C59 C 0.81881(18) 0.6806(3) 0.3980(3) 0.0819(18) Uani 1 1 d . . .
C60 C 0.73997(19) 0.9299(3) 0.3761(3) 0.0864(19) Uani 1 1 d . . .
C61 C 0.68731(18) 0.8665(2) 0.4127(3) 0.0833(19) Uani 1 1 d . . .
C62 C 0.62114(19) 0.9276(2) 0.4172(3) 0.0816(18) Uani 1 1 d . . .
C63 C 0.64382(19) 0.5475(2) 0.4723(3) 0.0830(18) Uani 1 1 d . . .
C64 C 0.4801(2) 0.8198(3) 0.4877(4) 0.106(2) Uani 1 1 d . . .
C65 C 0.6495(2) 0.9609(2) 0.4043(3) 0.0857(19) Uani 1 1 d . . .
C66 C 0.62681(19) 0.8661(2) 0.4318(3) 0.0819(18) Uani 1 1 d . . .
C67 C 0.81597(19) 0.7429(3) 0.3932(3) 0.092(2) Uani 1 1 d . . .
C68 C 0.6450(2) 1.0233(2) 0.3949(3) 0.0852(18) Uani 1 1 d . . .
C69 C 0.79146(18) 0.6471(2) 0.4129(3) 0.0777(17) Uani 1 1 d . . .
C70 C 0.7282(2) 1.0555(3) 0.3492(3) 0.094(2) Uani 1 1 d . . .
C71 C 0.63496(19) 0.7384(2) 0.4482(3) 0.0856(19) Uani 1 1 d . . .
C72 C 0.8801(2) 0.6521(3) 0.3151(3) 0.105(2) Uani 1 1 d . . .
C73 C 0.7024(2) 1.1509(3) 0.3697(4) 0.101(2) Uani 1 1 d . . .
C74 C 0.80834(19) 0.8716(3) 0.3770(3) 0.0848(18) Uani 1 1 d . . .
C75 C 0.5716(2) 0.5462(2) 0.4521(3) 0.094(2) Uani 1 1 d . . .
C76 C 0.5022(2) 0.7333(3) 0.4505(4) 0.101(2) Uani 1 1 d . . .
C77 C 0.6732(2) 1.0548(3) 0.3801(3) 0.0900(19) Uani 1 1 d . . .
C78 C 0.68221(19) 0.9296(2) 0.4008(3) 0.0819(18) Uani 1 1 d . . .
C79 C 0.5354(2) 0.7669(3) 0.4538(3) 0.098(2) Uani 1 1 d . . .
C80 C 0.6422(2) 1.1497(3) 0.3890(4) 0.101(2) Uani 1 1 d . . .
C81 C 0.6716(2) 1.1195(3) 0.3776(3) 0.096(2) Uani 1 1 d . . .
C82 C 0.59842(19) 0.8334(2) 0.4443(3) 0.0825(18) Uani 1 1 d . . .
C83 C 0.60151(19) 0.7689(2) 0.4493(3) 0.0854(19) Uani 1 1 d . . .
C84 C 0.7531(2) 1.0212(3) 0.3293(3) 0.098(2) Uani 1 1 d . . .
C85 C 0.84576(19) 0.8414(3) 0.3827(3) 0.0879(19) Uani 1 1 d . . .
C86 C 0.5771(2) 1.0185(3) 0.3915(3) 0.0872(19) Uani 1 1 d . . .
C87 C 0.7660(2) 1.0518(3) 0.2910(4) 0.108(2) Uani 1 1 d . . .
C88 C 0.70858(18) 0.9615(2) 0.3830(3) 0.0815(17) Uani 1 1 d . . .
C89 C 0.82546(18) 0.5533(3) 0.4081(3) 0.0870(19) Uani 1 1 d . . .
C90 C 0.64695(19) 0.4885(3) 0.4947(3) 0.092(2) Uani 1 1 d . . .
C91 C 0.70743(19) 0.5524(3) 0.4571(3) 0.089(2) Uani 1 1 d . . .
H91 H 0.7106 0.5102 0.4642 0.107 Uiso 1 1 calc R . .
C92 C 0.5338(2) 1.1063(3) 0.3478(4) 0.102(2) Uani 1 1 d . . .
C93 C 0.6058(2) 1.1163(3) 0.3811(3) 0.095(2) Uani 1 1 d . . .
C94 C 0.83759(19) 0.4963(3) 0.4300(3) 0.0875(19) Uani 1 1 d . . .
C95 C 0.5669(2) 1.1414(3) 0.3548(4) 0.102(2) Uani 1 1 d . . .
C96 C 0.4977(2) 0.6725(3) 0.4271(4) 0.099(2) Uani 1 1 d . . .
C97 C 0.7232(2) 1.1176(3) 0.3399(4) 0.101(2) Uani 1 1 d . . .
C98 C 0.4597(2) 0.5847(3) 0.3690(4) 0.107(2) Uani 1 1 d . . .
C100 C 0.5775(2) 0.4882(3) 0.4776(4) 0.100(2) Uani 1 1 d . . .
C101 C 0.5669(2) 0.8649(2) 0.4499(3) 0.093(2) Uani 1 1 d . . .
C102 C 0.76923(19) 0.5488(3) 0.4376(3) 0.0885(19) Uani 1 1 d . . .
C103 C 0.8739(2) 0.5905(3) 0.3047(3) 0.097(2) Uani 1 1 d . . .
C105 C 0.5379(2) 0.8308(3) 0.4645(3) 0.097(2) Uani 1 1 d . . .
C106 C 0.7641(2) 0.9591(3) 0.3525(3) 0.092(2) Uani 1 1 d . . .
C107 C 0.4956(2) 0.5513(3) 0.3879(4) 0.103(2) Uani 1 1 d . . .
C108 C 0.7989(2) 0.9297(3) 0.3570(3) 0.095(2) Uani 1 1 d . . .
H108 H 0.8170 0.9510 0.3457 0.114 Uiso 1 1 calc R . .
C109 C 0.4763(2) 0.7590(3) 0.4718(3) 0.094(2) Uani 1 1 d . . .
C110 C 0.5106(2) 0.8546(3) 0.4841(4) 0.106(3) Uani 1 1 d . . .
C111 C 0.79542(18) 0.5829(2) 0.4196(3) 0.0833(18) Uani 1 1 d . . .
C112 C 0.6869(3) 1.2367(3) 0.4169(4) 0.116(2) Uani 1 1 d . . .
C113 C 0.8542(2) 0.5579(3) 0.3316(3) 0.100(2) Uani 1 1 d . . .
C114 C 0.5330(2) 0.5773(3) 0.4269(4) 0.097(2) Uani 1 1 d . . .
C115 C 0.9110(2) 0.7761(3) 0.3811(4) 0.105(2) Uani 1 1 d . . .
C116 C 0.7778(2) 0.4864(3) 0.4455(4) 0.100(2) Uani 1 1 d . . .
C117 C 0.87507(19) 0.7451(3) 0.3705(3) 0.093(2) Uani 1 1 d . . .
C118 C 0.6149(2) 0.4599(3) 0.4999(3) 0.093(2) Uani 1 1 d . . .
C119 C 0.8453(2) 0.7772(3) 0.3811(3) 0.092(2) Uani 1 1 d . . .
C120 C 0.5692(2) 0.7365(3) 0.4507(3) 0.093(2) Uani 1 1 d . . .
C121 C 0.8126(2) 0.4612(2) 0.4467(3) 0.0897(19) Uani 1 1 d . . .
C122 C 0.7570(2) 1.1108(3) 0.2751(4) 0.104(2) Uani 1 1 d . . .
C123 C 0.8808(2) 0.8701(3) 0.3877(3) 0.099(2) Uani 1 1 d . . .
C124 C 0.7352(2) 1.1447(3) 0.2989(4) 0.111(2) Uani 1 1 d . . .
C127 C 0.9146(2) 0.8363(3) 0.3922(3) 0.104(2) Uani 1 1 d . . .
C125 C 0.7105(3) 1.2098(3) 0.3925(4) 0.118(3) Uani 1 1 d . . .
C126 C 0.6527(3) 1.2080(3) 0.4143(4) 0.112(2) Uani 1 1 d . . .
C128 C 0.4613(2) 0.6432(3) 0.3900(4) 0.102(2) Uani 1 1 d . . .
Cl27 Cl 0.75542(7) 1.24467(9) 0.40320(12) 0.1396(8) Uani 1 1 d . . .
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'
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
C45 C28 C66 120.1(4) . .
C61 C28 C45 120.0(5) . .
C61 C28 C66 119.9(5) . .
C40 C29 C55 121.3(5) . .
C67 C29 C40 118.6(5) . .
C67 C29 C55 120.0(4) . .
C39 C30 C89 117.1(5) . .
C39 C30 C113 119.9(5) . .
C113 C30 C89 122.8(5) . .
C37 C31 C36 119.5(5) . .
C48 C31 C36 120.5(4) . .
C48 C31 C37 120.0(4) . .
C101 C33 C50 123.6(5) . .
C54 C34 C56 119.1(5) . .
C54 C34 C57 120.2(4) . .
C56 C34 C57 120.6(5) . .
C86 C35 C68 119.7(5) . .
C93 C35 C68 119.1(5) . .
C93 C35 C86 120.8(6) . .
C31 C36 C49 118.2(5) . .
C47 C36 C31 120.1(4) . .
C47 C36 C49 121.7(4) . .
C31 C37 C53 120.1(4) . .
C31 C37 C56 118.6(5) . .
C53 C37 C56 121.3(4) . .
C42 C38 C40 120.6(4) . .
C42 C38 C48 120.2(5) . .
C48 C38 C40 119.1(5) . .
C30 C39 C51 120.6(5) . .
C30 C39 C59 119.4(5) . .
C51 C39 C59 118.3(5) . .
C29 C40 C38 118.3(5) . .
C49 C40 C29 120.7(5) . .
C49 C40 C38 121.0(4) . .
C38 C42 C44 120.4(5) . .
C38 C42 C61 120.5(4) . .
C61 C42 C44 119.1(5) . .
C77 C43 C70 118.0(5) . .
C88 C43 C70 120.2(5) . .
C88 C43 C77 121.3(4) . .
C55 C44 C42 119.6(5) . .
C55 C44 C60 120.3(4) . .
C60 C44 C42 120.0(5) . .
C48 C45 C28 119.8(4) . .
C71 C45 C28 119.8(5) . .
C71 C45 C48 120.2(5) . .
C36 C47 C102 119.8(4) . .
C91 C47 C36 117.6(5) . .
C91 C47 C102 122.5(5) . .
C38 C48 C31 120.3(5) . .
C38 C48 C45 119.9(5) . .
C45 C48 C31 119.8(4) . .
C40 C49 C36 120.9(5) . .
C40 C49 C69 120.4(4) . .
C69 C49 C36 118.6(5) . .
C33 C50 C62 117.5(5) . .
C33 C50 C86 123.5(5) . .
C62 C50 C86 119.0(4) . .
C39 C51 C117 118.1(5) . .
C72 C51 C39 116.6(6) . .
C72 C51 C117 125.1(5) . .
C96 C52 C54 117.3(5) . .
C114 C52 C54 119.1(5) . .
C114 C52 C96 122.4(6) . .
C37 C53 C63 118.1(5) . .
C91 C53 C37 116.9(4) . .
C91 C53 C63 124.8(5) . .
C34 C54 C52 118.9(5) . .
C34 C54 C120 120.7(5) . .
C120 C54 C52 119.6(5) . .
C44 C55 C29 119.5(4) . .
C44 C55 C74 118.7(5) . .
C74 C55 C29 121.8(5) . .
C34 C56 C37 118.5(5) . .
C71 C56 C34 120.3(5) . .
C71 C56 C37 121.0(4) . .
C63 C57 C34 120.3(5) . .
C63 C57 C75 122.2(5) . .
C75 C57 C34 117.4(5) . .
C86 C58 Cl19 122.2(5) . .
C92 C58 Cl19 115.4(6) . .
C92 C58 C86 122.2(6) . .
C67 C59 C39 119.7(5) . .
C67 C59 C69 120.4(5) . .
C69 C59 C39 119.3(5) . .
C44 C60 C88 120.3(4) . .
C106 C60 C44 118.9(5) . .
C106 C60 C88 120.8(5) . .
C28 C61 C42 119.6(5) . .
C28 C61 C78 120.2(5) . .
C78 C61 C42 120.2(4) . .
C65 C62 C50 119.6(5) . .
C66 C62 C50 119.0(4) . .
C66 C62 C65 121.4(5) . .
C57 C63 C53 118.5(5) . .
C57 C63 C90 115.9(4) . .
C90 C63 C53 125.6(5) . .
C109 C64 Cl17 118.9(4) . .
C109 C64 C110 120.0(5) . .
C110 C64 Cl17 121.0(5) . .
C68 C65 C62 120.3(5) . .
C68 C65 C78 120.9(5) . .
C78 C65 C62 118.8(5) . .
C62 C66 C28 119.1(4) . .
C62 C66 C82 120.9(5) . .
C82 C66 C28 119.7(5) . .
C29 C67 C119 118.8(5) . .
C59 C67 C29 121.1(5) . .
C59 C67 C119 120.2(5) . .
C35 C68 C77 120.3(5) . .
C65 C68 C35 120.5(5) . .
C65 C68 C77 118.6(5) . .
C49 C69 C111 121.2(4) . .
C59 C69 C49 118.7(5) . .
C59 C69 C111 120.1(5) . .
C84 C70 C43 118.4(5) . .
C97 C70 C43 119.3(6) . .
C97 C70 C84 121.9(5) . .
C56 C71 C45 120.0(4) . .
C56 C71 C83 119.9(4) . .
C83 C71 C45 119.9(5) . .
C51 C72 Cl5 119.2(5) . .
C103 C72 Cl5 117.8(5) . .
C103 C72 C51 121.6(5) . .
C81 C73 C97 116.4(6) . .
C125 C73 C81 116.4(6) . .
C125 C73 C97 127.2(6) . .
C55 C74 C85 118.3(5) . .
C108 C74 C55 119.1(5) . .
C108 C74 C85 122.6(5) . .
C57 C75 C114 119.4(5) . .
C100 C75 C57 116.3(6) . .
C100 C75 C114 123.8(5) . .
C79 C76 C96 117.4(5) . .
C109 C76 C79 118.8(6) . .
C109 C76 C96 123.8(5) . .
C43 C77 C68 120.0(5) . .
C43 C77 C81 121.2(5) . .
C68 C77 C81 118.5(5) . .
C65 C78 C61 120.3(4) . .
C88 C78 C61 120.5(5) . .
C88 C78 C65 119.2(5) . .
C76 C79 C105 121.3(5) . .
C76 C79 C120 119.8(5) . .
C105 C79 C120 118.7(5) . .
C81 C80 C93 118.1(6) . .
C81 C80 C126 116.3(6) . .
C126 C80 C93 125.2(6) . .
C73 C81 C77 118.4(6) . .
C80 C81 C73 121.8(6) . .
C80 C81 C77 119.5(5) . .
C66 C82 C83 119.4(4) . .
C66 C82 C101 119.1(5) . .
C101 C82 C83 121.4(4) . .
C71 C83 C82 120.7(4) . .
C120 C83 C71 120.6(5) . .
C120 C83 C82 118.5(5) . .
C70 C84 C106 118.1(5) . .
C87 C84 C70 115.4(6) . .
C87 C84 C106 126.5(6) . .
C119 C85 C74 116.9(5) . .
C123 C85 C74 125.8(6) . .
C123 C85 C119 117.3(5) . .
C35 C86 C50 117.8(6) . .
C58 C86 C35 116.1(5) . .
C58 C86 C50 126.0(5) . .
C84 C87 Cl1 120.6(6) . .
C122 C87 Cl1 115.9(5) . .
C122 C87 C84 123.1(6) . .
C43 C88 C60 120.7(5) . .
C43 C88 C78 119.8(5) . .
C78 C88 C60 119.6(5) . .
C94 C89 C30 122.3(5) . .
C94 C89 C111 119.7(5) . .
C111 C89 C30 118.0(5) . .
C63 C90 Cl10 123.0(4) . .
C118 C90 Cl10 114.3(5) . .
C118 C90 C63 122.3(5) . .
C53 C91 C47 125.7(5) . .
C58 C92 Cl20 120.3(5) . .
C58 C92 C95 120.6(6) . .
C95 C92 Cl20 119.0(5) . .
C35 C93 C80 117.4(6) . .
C95 C93 C35 118.6(6) . .
C95 C93 C80 123.2(6) . .
C89 C94 Cl8 122.1(4) . .
C89 C94 C121 119.3(5) . .
C121 C94 Cl8 118.5(5) . .
C92 C95 Cl21 118.6(6) . .
C92 C95 C93 119.7(6) . .
C93 C95 Cl21 121.6(5) . .
C52 C96 C76 118.4(7) . .
C128 C96 C52 114.7(6) . .
C128 C96 C76 126.7(6) . .
C70 C97 C73 118.5(5) . .
C70 C97 C124 118.6(6) . .
C124 C97 C73 122.8(6) . .
C107 C98 Cl14 119.6(5) . .
C128 C98 Cl14 121.0(6) . .
C128 C98 C107 119.4(7) . .
C75 C100 Cl13 120.1(5) . .
C118 C100 Cl13 117.9(5) . .
C118 C100 C75 121.5(5) . .
C33 C101 C82 118.5(4) . .
C33 C101 C105 122.2(5) . .
C82 C101 C105 118.8(5) . .
C111 C102 C47 117.7(5) . .
C116 C102 C47 127.5(5) . .
C116 C102 C111 114.7(4) . .
C72 C103 Cl6 119.7(4) . .
C113 C103 Cl6 120.0(5) . .
C113 C103 C72 120.1(5) . .
C79 C105 C101 117.2(4) . .
C110 C105 C79 115.9(5) . .
C110 C105 C101 126.7(5) . .
C60 C106 C84 118.2(5) . .
C108 C106 C60 118.1(6) . .
C108 C106 C84 123.5(5) . .
C98 C107 Cl12 118.5(6) . .
C98 C107 C114 120.1(6) . .
C114 C107 Cl12 120.6(5) . .
C74 C108 C106 123.1(5) . .
C64 C109 Cl16 117.7(4) . .
C76 C109 Cl16 121.4(5) . .
C76 C109 C64 120.1(5) . .
C64 C110 Cl18 115.8(4) . .
C105 C110 Cl18 121.6(5) . .
C105 C110 C64 122.3(5) . .
C69 C111 C102 120.6(4) . .
C89 C111 C69 119.1(4) . .
C89 C111 C102 120.3(5) . .
C125 C112 Cl24 119.8(6) . .
C126 C112 Cl24 119.5(7) . .
C126 C112 C125 120.7(7) . .
C30 C113 Cl7 121.9(4) . .
C103 C113 Cl7 117.9(5) . .
C103 C113 C30 119.7(6) . .
C52 C114 C75 116.8(7) . .
C52 C114 C107 118.1(7) . .
C107 C114 C75 125.0(6) . .
C117 C115 Cl4 120.8(5) . .
C127 C115 Cl4 117.6(5) . .
C127 C115 C117 121.2(6) . .
C102 C116 Cl26 124.8(4) . .
C121 C116 Cl26 112.2(4) . .
C121 C116 C102 123.0(5) . .
C115 C117 C51 124.2(5) . .
C115 C117 C119 117.1(6) . .
C119 C117 C51 118.4(5) . .
C90 C118 Cl11 120.4(5) . .
C100 C118 Cl11 120.3(4) . .
C100 C118 C90 119.2(5) . .
C85 C119 C67 121.1(5) . .
C117 C119 C67 118.5(5) . .
C117 C119 C85 120.3(5) . .
C54 C120 C79 119.5(5) . .
C83 C120 C54 119.1(5) . .
C83 C120 C79 121.4(5) . .
C94 C121 Cl9 118.5(4) . .
C116 C121 Cl9 122.2(4) . .
C116 C121 C94 119.3(5) . .
C87 C122 Cl25 120.5(6) . .
C87 C122 C124 120.5(6) . .
C124 C122 Cl25 119.0(5) . .
C85 C123 Cl2 123.6(5) . .
C85 C123 C127 120.7(6) . .
C127 C123 Cl2 115.6(4) . .
C97 C124 Cl23 121.7(6) . .
C122 C124 Cl23 118.3(5) . .
C122 C124 C97 119.3(6) . .
C115 C127 Cl3 120.5(5) . .
C115 C127 C123 120.2(6) . .
C123 C127 Cl3 119.3(5) . .
C73 C125 Cl27 119.7(6) . .
C112 C125 C73 120.8(6) . .
C112 C125 Cl27 118.5(6) . .
C80 C126 Cl22 120.8(5) . .
C112 C126 Cl22 118.1(6) . .
C112 C126 C80 120.3(7) . .
C96 C128 Cl15 119.9(5) . .
C98 C128 Cl15 115.8(7) . .
C98 C128 C96 123.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl10 C90 1.730(6) .
Cl13 C100 1.730(5) .
Cl11 C118 1.716(6) .
Cl7 C113 1.719(7) .
Cl5 C72 1.736(6) .
Cl21 C95 1.717(6) .
Cl18 C110 1.731(6) .
Cl16 C109 1.721(5) .
Cl9 C121 1.711(6) .
Cl17 C64 1.713(5) .
Cl8 C94 1.727(6) .
Cl19 C58 1.746(7) .
Cl2 C123 1.727(6) .
Cl12 C107 1.711(7) .
Cl4 C115 1.729(7) .
Cl3 C127 1.727(6) .
Cl23 C124 1.719(7) .
Cl22 C126 1.730(7) .
Cl20 C92 1.715(7) .
Cl6 C103 1.708(6) .
Cl1 C87 1.773(7) .
Cl15 C128 1.751(7) .
Cl14 C98 1.703(8) .
Cl25 C122 1.720(6) .
Cl24 C112 1.715(8) .
Cl26 C116 1.712(5) .
C28 C45 1.428(7) .
C28 C61 1.406(7) .
C28 C66 1.441(7) .
C29 C40 1.421(7) .
C29 C55 1.423(8) .
C29 C67 1.413(8) .
C30 C39 1.389(8) .
C30 C89 1.481(8) .
C30 C113 1.405(8) .
C31 C36 1.430(7) .
C31 C37 1.428(6) .
C31 C48 1.427(7) .
C33 C50 1.397(7) .
C33 C101 1.370(7) .
C34 C54 1.410(7) .
C34 C56 1.413(7) .
C34 C57 1.434(7) .
C35 C68 1.421(8) .
C35 C86 1.420(8) .
C35 C93 1.420(8) .
C36 C47 1.410(7) .
C36 C49 1.439(7) .
C37 C53 1.432(7) .
C37 C56 1.433(7) .
C38 C40 1.432(7) .
C38 C42 1.401(7) .
C38 C48 1.414(6) .
C39 C51 1.423(7) .
C39 C59 1.452(7) .
C40 C49 1.390(8) .
C42 C44 1.434(7) .
C42 C61 1.427(7) .
C43 C70 1.461(7) .
C43 C77 1.400(8) .
C43 C88 1.384(8) .
C44 C55 1.411(8) .
C44 C60 1.422(8) .
C45 C48 1.418(7) .
C45 C71 1.416(7) .
C47 C91 1.392(7) .
C47 C102 1.482(7) .
C49 C69 1.422(7) .
C50 C62 1.427(8) .
C50 C86 1.456(8) .
C51 C72 1.420(8) .
C51 C117 1.423(9) .
C52 C54 1.453(8) .
C52 C96 1.438(9) .
C52 C114 1.387(8) .
C53 C63 1.471(7) .
C53 C91 1.377(7) .
C54 C120 1.414(8) .
C55 C74 1.416(7) .
C56 C71 1.395(7) .
C57 C63 1.403(8) .
C57 C75 1.420(8) .
C58 C86 1.406(9) .
C58 C92 1.383(8) .
C59 C67 1.386(8) .
C59 C69 1.421(7) .
C60 C88 1.422(8) .
C60 C106 1.413(7) .
C61 C78 1.424(7) .
C62 C65 1.422(7) .
C62 C66 1.401(7) .
C63 C90 1.405(8) .
C64 C109 1.392(8) .
C64 C110 1.394(8) .
C65 C68 1.400(7) .
C65 C78 1.421(8) .
C66 C82 1.410(7) .
C67 C119 1.453(7) .
C68 C77 1.427(7) .
C69 C111 1.433(7) .
C70 C84 1.431(9) .
C70 C97 1.393(8) .
C71 C83 1.413(7) .
C72 C103 1.390(9) .
C73 C81 1.413(8) .
C73 C97 1.470(9) .
C73 C125 1.399(10) .
C74 C85 1.478(8) .
C74 C108 1.366(8) .
C75 C100 1.405(8) .
C75 C114 1.448(9) .
C76 C79 1.400(8) .
C76 C96 1.446(9) .
C76 C109 1.392(7) .
C77 C81 1.434(8) .
C78 C88 1.416(7) .
C79 C105 1.436(8) .
C79 C120 1.445(8) .
C80 C81 1.398(9) .
C80 C93 1.464(9) .
C80 C126 1.413(9) .
C82 C83 1.436(7) .
C82 C101 1.411(7) .
C83 C120 1.398(7) .
C84 C87 1.405(8) .
C84 C106 1.475(9) .
C85 C119 1.424(8) .
C85 C123 1.391(8) .
C87 C122 1.360(9) .
C89 C94 1.368(8) .
C89 C111 1.414(7) .
C90 C118 1.391(7) .
C92 C95 1.387(9) .
C93 C95 1.396(10) .
C94 C121 1.395(7) .
C96 C128 1.401(10) .
C97 C124 1.406(9) .
C98 C107 1.401(10) .
C98 C128 1.388(9) .
C100 C118 1.382(9) .
C101 C105 1.472(7) .
C102 C111 1.438(7) .
C102 C116 1.413(8) .
C103 C113 1.383(8) .
C105 C110 1.395(7) .
C106 C108 1.395(9) .
C107 C114 1.405(10) .
C112 C125 1.387(10) .
C112 C126 1.384(10) .
C115 C117 1.406(8) .
C115 C127 1.355(9) .
C116 C121 1.384(8) .
C117 C119 1.420(8) .
C122 C124 1.401(10) .
C123 C127 1.412(9) .
C125 Cl27 1.735(8) .
