#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:13:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179035 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123320.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_4123320
loop_
_publ_author_name
'Myśliwiec, Damian'
'Kondratowicz, Mateusz'
'Lis, Tadeusz'
'Chmielewski, Piotr J.'
'Stępień, Marcin'
_publ_section_title
;
 Highly Strained Nonclassical Nanotube End-caps. A Single-Step Solution
 Synthesis from Strain-Free, Non-Macrocyclic Precursors.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1643
_journal_page_last               1649
_journal_paper_doi               10.1021/ja511951x
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C51 H27 N3, 2.125(C H2 Cl2)'
_chemical_formula_sum            'C53.12 H31.25 Cl4.25 N3'
_chemical_formula_weight         862.22
_chemical_name_systematic
;
 ?
;
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.59(5)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   72.75(4)
_cell_length_b                   11.847(5)
_cell_length_c                   19.475(9)
_cell_measurement_reflns_used    1475
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2
_cell_volume                     16244(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type
;
Xcalibur O kappa-geometry diffractometer with a Onyx CCD detector
;
_diffrn_measurement_method       w/
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.2073
_diffrn_reflns_av_unetI/netI     0.2587
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       87
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37336
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         68.635
_diffrn_reflns_theta_min         2.510
_exptl_absorpt_coefficient_mu    3.136
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            ?'brown-yellow'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       needle
_exptl_crystal_F_000             7092
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         14259
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.301
_refine_ls_R_factor_all          0.3452
_refine_ls_R_factor_gt           0.1988
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0900P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3894
_refine_ls_wR_factor_ref         0.4670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4277
_reflns_number_total             14259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja511951x_si_002.cif
_cod_data_source_block           dst16a
_cod_depositor_comments
'Adding full bibliography for 4123320--4123321.cif.'
_cod_database_code               4123320
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.744
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
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'
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
C1A C 0.16068(17) 0.9526(12) 0.6854(7) 0.047(4) Uani 1 1 d D . .
C2A C 0.17692(16) 1.0129(11) 0.7107(6) 0.037(3) Uani 1 1 d D . .
H2A H 0.1835 1.0083 0.7593 0.045 Uiso 1 1 calc R U .
C3A C 0.18386(18) 1.0821(12) 0.6641(7) 0.049(4) Uani 1 1 d D . .
C4A C 0.17329(16) 1.0996(12) 0.5921(6) 0.043(3) Uani 1 1 d D . .
H4A H 0.1772 1.1534 0.5625 0.052 Uiso 1 1 calc R U .
C5A C 0.15723(17) 1.0351(12) 0.5678(6) 0.047(4) Uani 1 1 d D . .
C6A C 0.15060(16) 0.9650(12) 0.6147(7) 0.050(4) Uani 1 1 d D . .
H6A H 0.1390 0.9252 0.5978 0.060 Uiso 1 1 calc R U .
C7A C 0.15354(17) 0.8710(11) 0.7340(5) 0.041(3) Uani 1 1 d D . .
H7A1 H 0.1577 0.9002 0.7831 0.049 Uiso 1 1 calc R U .
H7A2 H 0.1395 0.8725 0.7203 0.049 Uiso 1 1 calc R U .
C8A C 0.20321(16) 1.1422(12) 0.6882(8) 0.054(4) Uani 1 1 d D . .
H8A1 H 0.2026 1.2125 0.6602 0.065 Uiso 1 1 calc R U .
H8A2 H 0.2051 1.1644 0.7385 0.065 Uiso 1 1 calc R U .
C9A C 0.14579(17) 1.0462(12) 0.4898(6) 0.048(4) Uani 1 1 d D . .
H9A1 H 0.1321 1.0412 0.4878 0.058 Uiso 1 1 calc R U .
H9A2 H 0.1482 1.1219 0.4721 0.058 Uiso 1 1 calc R U .
N1A N 0.15941(14) 0.7576(9) 0.7344(5) 0.039(3) Uani 1 1 d D . .
N2A N 0.21993(14) 1.0780(10) 0.6818(5) 0.049(3) Uani 1 1 d D . .
N3A N 0.15038(13) 0.9607(10) 0.4425(5) 0.039(3) Uani 1 1 d D . .
C10A C 0.13965(16) 0.6890(11) 0.6148(6) 0.042(3) Uani 1 1 d D . .
H10A H 0.1303 0.7470 0.6067 0.050 Uiso 1 1 calc R U .
C11A C 0.15219(19) 0.6759(12) 0.6808(7) 0.050(4) Uani 1 1 d D . .
C12A C 0.17841(15) 0.7157(12) 0.7692(6) 0.039(3) Uani 1 1 d D . .
C13A C 0.19418(15) 0.7793(12) 0.8002(6) 0.043(4) Uani 1 1 d D . .
H13A H 0.1931 0.8515 0.8200 0.052 Uiso 1 1 calc R U .
C14A C 0.22191(16) 0.9269(11) 0.7781(7) 0.042(3) Uani 1 1 d D . .
H14A H 0.2144 0.9621 0.8054 0.050 Uiso 1 1 calc R U .
C15A C 0.22804(18) 0.9870(12) 0.7258(7) 0.047(4) Uani 1 1 d D . .
C16A C 0.22461(19) 1.0646(12) 0.6167(7) 0.050(4) Uani 1 1 d D . .
C17A C 0.21512(18) 1.0890(12) 0.5501(7) 0.048(4) Uani 1 1 d D . .
H17A H 0.2061 1.1489 0.5411 0.057 Uiso 1 1 calc R U .
C18A C 0.18344(17) 1.0348(11) 0.4383(6) 0.039(3) Uani 1 1 d D . .
H18A H 0.1823 1.1101 0.4536 0.047 Uiso 1 1 calc R U .
C19A C 0.16770(16) 0.9627(13) 0.4196(6) 0.045(4) Uani 1 1 d D . .
C20A C 0.14500(15) 0.8481(12) 0.4376(6) 0.037(3) Uani 1 1 d D . .
C21A C 0.13491(16) 0.7845(12) 0.4793(7) 0.047(4) Uani 1 1 d D . .
H21A H 0.1262 0.8195 0.5017 0.056 Uiso 1 1 calc R U .
C22A C 0.14103(18) 0.6138(12) 0.5596(7) 0.047(4) Uani 1 1 d D . .
C23A C 0.16391(17) 0.5803(12) 0.6924(7) 0.044(3) Uani 1 1 d D . .
C24A C 0.18018(18) 0.6061(12) 0.7461(7) 0.045(4) Uani 1 1 d D . .
C25A C 0.21238(16) 0.7308(12) 0.8010(6) 0.043(3) Uani 1 1 d D . .
C26A C 0.22724(17) 0.8132(13) 0.7886(6) 0.047(4) Uani 1 1 d D . .
C27A C 0.24091(17) 0.9391(13) 0.6927(7) 0.049(4) Uani 1 1 d D . .
C28A C 0.23969(17) 0.9864(12) 0.6296(7) 0.047(4) Uani 1 1 d D . .
C29A C 0.21865(19) 1.0241(12) 0.4925(7) 0.050(4) Uani 1 1 d D . .
C30A C 0.20168(17) 0.9888(13) 0.4331(6) 0.049(4) Uani 1 1 d D . .
C31A C 0.16974(18) 0.8599(12) 0.3867(6) 0.044(4) Uani 1 1 d D . .
C32A C 0.15583(17) 0.7879(12) 0.4017(6) 0.041(3) Uani 1 1 d D . .
C33A C 0.13861(15) 0.6674(12) 0.4854(6) 0.042(3) Uani 1 1 d D . .
C34A C 0.15119(17) 0.5133(12) 0.5773(7) 0.049(4) Uani 1 1 d D . .
H34A H 0.1493 0.4540 0.5434 0.059 Uiso 1 1 calc R U .
C35A C 0.16431(18) 0.4970(12) 0.6448(7) 0.045(3) Uani 1 1 d D . .
C36A C 0.19731(19) 0.5515(13) 0.7549(7) 0.051(4) Uani 1 1 d D . .
C37A C 0.21363(17) 0.6177(14) 0.7855(6) 0.055(3) Uani 1 1 d D . .
H37A H 0.2258 0.5830 0.7957 0.066 Uiso 1 1 calc R U .
C38A C 0.24210(17) 0.7622(14) 0.7617(6) 0.055(3) Uani 1 1 d D . .
H38A H 0.2471 0.6894 0.7760 0.066 Uiso 1 1 calc R U .
C39A C 0.24880(17) 0.8310(13) 0.7112(6) 0.050(4) Uani 1 1 d D . .
C40A C 0.24578(18) 0.9349(12) 0.5746(8) 0.051(4) Uani 1 1 d D . .
C41A C 0.23481(17) 0.9580(13) 0.5041(7) 0.053(4) Uani 1 1 d D . .
H41A H 0.2387 0.9276 0.4648 0.063 Uiso 1 1 calc R U .
C42A C 0.20228(18) 0.8896(12) 0.3969(6) 0.046(4) Uani 1 1 d D . .
H42A H 0.2140 0.8682 0.3873 0.056 Uiso 1 1 calc R U .
C43A C 0.18696(16) 0.8205(12) 0.3741(5) 0.041(3) Uani 1 1 d D . .
C44A C 0.15661(17) 0.6741(13) 0.3962(6) 0.046(4) Uani 1 1 d D . .
C45A C 0.14772(18) 0.6084(13) 0.4395(7) 0.055(4) Uani 1 1 d D . .
H45A H 0.1478 0.5283 0.4379 0.065 Uiso 1 1 calc R U .
C46A C 0.1806(2) 0.4271(12) 0.6629(7) 0.053(4) Uani 1 1 d D . .
H46A H 0.1807 0.3595 0.6366 0.063 Uiso 1 1 calc R U .
C47A C 0.19616(18) 0.4514(12) 0.7153(7) 0.047(3) Uani 1 1 d D . .
H47A H 0.2065 0.3999 0.7257 0.056 Uiso 1 1 calc R U .
C48A C 0.25952(15) 0.7885(13) 0.6593(7) 0.055(4) Uani 1 1 d D . .
H48A H 0.2672 0.7231 0.6713 0.066 Uiso 1 1 calc R U .
C49A C 0.25865(16) 0.8378(13) 0.5986(7) 0.053(4) Uani 1 1 d D . .
H49A H 0.2664 0.8110 0.5694 0.063 Uiso 1 1 calc R U .
C50A C 0.18630(19) 0.7028(14) 0.3566(6) 0.056(4) Uani 1 1 d D . .
H50A H 0.1959 0.6724 0.3368 0.067 Uiso 1 1 calc R U .
C51A C 0.17246(19) 0.6329(14) 0.3672(6) 0.054(4) Uani 1 1 d D . .
H51A H 0.1729 0.5552 0.3558 0.065 Uiso 1 1 calc R U .
C1B C 0.1001(3) 0.5101(17) 0.6929(11) 0.092(7) Uani 1 1 d D . .
C2B C 0.0921(2) 0.4948(17) 0.7490(11) 0.087(6) Uani 1 1 d D . .
H2B H 0.0835 0.5497 0.7580 0.104 Uiso 1 1 calc R U .
C3B C 0.0965(2) 0.398(2) 0.7944(10) 0.096(8) Uani 1 1 d D . .
C4B C 0.1114(2) 0.3242(16) 0.7881(8) 0.073(6) Uani 1 1 d D . .
H4B H 0.1156 0.2638 0.8203 0.088 Uiso 1 1 calc R U .
C5B C 0.1195(2) 0.3469(15) 0.7303(8) 0.074(5) Uani 1 1 d D . .
C6B C 0.1141(2) 0.4385(17) 0.6856(11) 0.093(7) Uani 1 1 d D . .
H6B H 0.1203 0.4517 0.6490 0.111 Uiso 1 1 calc R U .
C7B C 0.0929(2) 0.6089(16) 0.6414(12) 0.117(9) Uani 1 1 d D . .
H7B1 H 0.0880 0.6686 0.6675 0.140 Uiso 1 1 calc R U .
H7B2 H 0.1039 0.6410 0.6266 0.140 Uiso 1 1 calc R U .
C8B C 0.0887(3) 0.379(2) 0.8578(10) 0.142(12) Uani 1 1 d D . .
H8B1 H 0.0979 0.3349 0.8941 0.171 Uiso 1 1 calc R U .
H8B2 H 0.0866 0.4524 0.8789 0.171 Uiso 1 1 calc R U .
C9B C 0.13366(19) 0.2637(16) 0.7099(9) 0.079(6) Uani 1 1 d D . .
H9B1 H 0.1412 0.3051 0.6822 0.095 Uiso 1 1 calc R U .
H9B2 H 0.1426 0.2366 0.7540 0.095 Uiso 1 1 calc R U .
N1B N 0.0780(2) 0.5803(14) 0.5767(9) 0.094(6) Uani 1 1 d D . .
N2B N 0.0708(3) 0.318(2) 0.8361(9) 0.129(8) Uani 1 1 d D . .
N3B N 0.12480(18) 0.1647(15) 0.6683(7) 0.085(6) Uani 1 1 d D . .
C10B C 0.0946(2) 0.4467(18) 0.5056(9) 0.087(7) Uani 1 1 d D . .
H10B H 0.1074 0.4642 0.5287 0.104 Uiso 1 1 calc R U .
C11B C 0.0797(3) 0.5145(19) 0.5152(9) 0.092(7) Uani 1 1 d D . .
C12B C 0.0584(3) 0.5750(16) 0.5798(12) 0.100(8) Uani 1 1 d D . .
C13B C 0.0519(3) 0.577(2) 0.6400(14) 0.141(12) Uani 1 1 d D . .
H13B H 0.0585 0.6110 0.6834 0.170 Uiso 1 1 calc R U .
C14B C 0.0476(3) 0.458(2) 0.7565(11) 0.110(6) Uani 1 1 d D . .
H14B H 0.0558 0.5216 0.7661 0.132 Uiso 1 1 calc R U .
C15B C 0.0530(3) 0.363(2) 0.7996(13) 0.110(6) Uani 1 1 d D . .
C16B C 0.0715(2) 0.199(2) 0.8344(9) 0.093(8) Uani 1 1 d D . .
C17B C 0.0846(3) 0.119(2) 0.8306(9) 0.105(8) Uani 1 1 d D . .
H17B H 0.0975 0.1343 0.8538 0.126 Uiso 1 1 calc R U .
C18B C 0.1109(3) 0.052(2) 0.7575(12) 0.135(11) Uani 1 1 d D . .
H18B H 0.1180 0.0819 0.8015 0.162 Uiso 1 1 calc R U .
C19B C 0.1159(2) 0.0721(17) 0.6925(9) 0.075(6) Uani 1 1 d D . .
C20B C 0.1183(2) 0.1746(18) 0.5960(10) 0.086(7) Uani 1 1 d D . .
C21B C 0.1159(2) 0.2642(17) 0.5508(9) 0.094(7) Uani 1 1 d D . .
H21B H 0.1232 0.3310 0.5629 0.112 Uiso 1 1 calc R U .
C22B C 0.0903(2) 0.356(2) 0.4626(9) 0.097(8) Uani 1 1 d D . .
C23B C 0.0611(2) 0.485(2) 0.4782(10) 0.095(8) Uani 1 1 d D . .
C24B C 0.0483(2) 0.530(2) 0.5123(12) 0.121(10) Uani 1 1 d D . .
C25B C 0.0329(5) 0.520(3) 0.6294(14) 0.20(2) Uani 1 1 d D . .
C26B C 0.0310(3) 0.470(3) 0.7005(18) 0.25(3) Uani 1 1 d D . .
C27B C 0.0420(3) 0.266(2) 0.7834(12) 0.126(11) Uani 1 1 d D . .
C28B C 0.0519(3) 0.170(2) 0.8031(11) 0.105(9) Uani 1 1 d D . .
C29B C 0.0805(4) 0.016(2) 0.7954(11) 0.173(17) Uani 1 1 d D . .
C30B C 0.0940(3) -0.0208(18) 0.7514(11) 0.092(7) Uani 1 1 d D . .
C31B C 0.1069(3) 0.0090(19) 0.6329(12) 0.108(8) Uani 1 1 d D . .
C32B C 0.1079(2) 0.0747(19) 0.5740(8) 0.091(8) Uani 1 1 d D . .
C33B C 0.1021(3) 0.255(2) 0.4857(10) 0.110(9) Uani 1 1 d D . .
C34B C 0.0716(2) 0.339(2) 0.4170(9) 0.107(8) Uani 1 1 d D . .
H34B H 0.0693 0.2825 0.3813 0.129 Uiso 1 1 calc R U .
C35B C 0.0564(2) 0.411(2) 0.4267(10) 0.117(10) Uani 1 1 d D . .
C36B C 0.0303(3) 0.483(2) 0.5013(13) 0.129(10) Uani 1 1 d D . .
C37B C 0.0229(3) 0.478(2) 0.5630(13) 0.136(11) Uani 1 1 d D . .
H37B H 0.0107 0.4448 0.5587 0.164 Uiso 1 1 calc R U .
C38B C 0.0199(4) 0.373(3) 0.6861(12) 0.187(19) Uani 1 1 d D . .
H38B H 0.0091 0.3723 0.6470 0.225 Uiso 1 1 calc R U .
C39B C 0.0248(3) 0.275(2) 0.7300(13) 0.141(11) Uani 1 1 d D . .
C40B C 0.0470(3) 0.062(3) 0.7758(11) 0.124(11) Uani 1 1 d D . .
C41B C 0.0608(3) -0.021(2) 0.7705(14) 0.153(15) Uani 1 1 d D . .
H41B H 0.0575 -0.0949 0.7524 0.184 Uiso 1 1 calc R U .
C42B C 0.0871(3) -0.080(2) 0.6930(12) 0.125(9) Uani 1 1 d D . .
H42B H 0.0771 -0.1316 0.6935 0.149 Uiso 1 1 calc R U .
C43B C 0.0930(3) -0.0743(19) 0.6333(12) 0.107(6) Uani 1 1 d D . .
C44B C 0.0961(3) 0.0522(16) 0.5071(10) 0.079(6) Uani 1 1 d D . .
C45B C 0.0933(2) 0.147(2) 0.4623(9) 0.091(7) Uani 1 1 d D . .
H45B H 0.0855 0.1396 0.4155 0.109 Uiso 1 1 calc R U .
C46B C 0.0368(2) 0.384(3) 0.3996(13) 0.188(16) Uani 1 1 d D . .
H46B H 0.0322 0.3473 0.3551 0.225 Uiso 1 1 calc R U .
C47B C 0.0248(2) 0.413(3) 0.4412(12) 0.178(16) Uani 1 1 d D . .
H47B H 0.0122 0.3846 0.4287 0.213 Uiso 1 1 calc R U .
C48B C 0.0176(3) 0.158(3) 0.7150(16) 0.206(7) Uani 1 1 d D . .
H48B H 0.0048 0.1507 0.6877 0.247 Uiso 1 1 calc R U .
C49B C 0.0271(3) 0.057(3) 0.7358(15) 0.206(7) Uani 1 1 d D . .
H49B H 0.0209 -0.0131 0.7243 0.247 Uiso 1 1 calc R U .
C50B C 0.0834(3) -0.1045(18) 0.5614(11) 0.107(6) Uani 1 1 d D . .
H50B H 0.0761 -0.1718 0.5555 0.128 Uiso 1 1 calc R U .
C51B C 0.0838(3) -0.043(2) 0.4959(9) 0.109(8) Uani 1 1 d D . .
H51B H 0.0764 -0.0641 0.4503 0.130 Uiso 1 1 calc R U .
Cl1 Cl 0.11678(7) -0.2400(5) 0.8150(3) 0.1012(19) Uani 1 1 d . . .
Cl2 Cl 0.15344(6) -0.3167(4) 0.8997(2) 0.0732(13) Uani 1 1 d . . .
C01 C 0.1293(2) -0.3501(17) 0.8620(11) 0.101(7) Uani 1 1 d . . .
H01A H 0.1286 -0.4158 0.8300 0.122 Uiso 1 1 calc R U .
H01B H 0.1233 -0.3720 0.9003 0.122 Uiso 1 1 calc R U .
Cl3 Cl 0.23611(7) 0.3540(5) 0.5719(3) 0.105(2) Uani 1 1 d . . .
Cl4 Cl 0.19747(7) 0.3724(5) 0.4808(3) 0.1050(18) Uani 1 1 d . . .
C02 C 0.2212(3) 0.3620(19) 0.4858(9) 0.112(8) Uani 1 1 d . . .
H02A H 0.2250 0.4284 0.4618 0.135 Uiso 1 1 calc R U .
H02B H 0.2233 0.2940 0.4593 0.135 Uiso 1 1 calc R U .
Cl5 Cl 0.18906(9) 0.7984(6) 0.5875(3) 0.137(3) Uani 1 1 d . . .
Cl6 Cl 0.21843(8) 0.6548(7) 0.5641(4) 0.149(3) Uani 1 1 d . . .
C03 C 0.1971(3) 0.655(3) 0.5646(14) 0.22(2) Uani 1 1 d . . .
H03A H 0.1950 0.5989 0.5997 0.269 Uiso 1 1 calc R U .
H03B H 0.1893 0.6317 0.5173 0.269 Uiso 1 1 calc R U .
Cl7 Cl 0.07237(12) 1.2608(9) 0.6313(5) 0.110(3) Uani 0.6 1 d D . P
Cl8 Cl 0.0444(2) 1.1461(15) 0.5323(9) 0.226(8) Uani 0.6 1 d D . P
C04 C 0.0545(4) 1.172(3) 0.6159(12) 0.20(3) Uani 0.6 1 d D . P
H04A H 0.0590 1.0997 0.6397 0.244 Uiso 0.6 1 calc R U P
H04B H 0.0447 1.2022 0.6382 0.244 Uiso 0.6 1 calc R U P
Cl0 Cl 0.0137(2) 0.7252(11) 0.7113(7) 0.137(5) Uani 0.5 1 d D . P
C0 C 0.0000 0.643(3) 0.7500 0.093(17) Uiso 0.5 2 d DS . P
H0B H 0.0082 0.5941 0.7864 0.111 Uiso 0.5 1 d R U P
Cl9 Cl 0.03162(16) 0.8046(11) 0.4450(7) 0.088(3) Uiso 0.4 1 d D . P
Cl10 Cl 0.0313(3) 0.8731(19) 0.5780(11) 0.071(6) Uiso 0.2 1 d D . P
Cl11 Cl 0.0029(3) 0.843(2) 0.5104(12) 0.085(7) Uiso 0.2 1 d D . P
C05 C 0.0234(4) 0.779(3) 0.5138(14) 0.15(3) Uiso 0.4 1 d D . P
H05A H 0.0329 0.8020 0.5574 0.185 Uiso 0.2 1 d R U P
H05B H 0.0244 0.6997 0.5245 0.185 Uiso 0.4 1 d R U P
H05C H 0.0093 0.7774 0.5000 0.185 Uiso 0.2 1 d R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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
C2A C1A C6A 119.6(12) . .
C2A C1A C7A 120.4(11) . .
C6A C1A C7A 120.1(12) . .
C1A C2A C3A 119.5(11) . .
C1A C2A H2A 120.3 . .
C3A C2A H2A 120.3 . .
C2A C3A C4A 121.5(12) . .
C2A C3A C8A 121.4(12) . .
C4A C3A C8A 117.0(13) . .
C5A C4A C3A 117.1(13) . .
C5A C4A H4A 121.4 . .
C3A C4A H4A 121.4 . .
C4A C5A C6A 120.3(12) . .
C4A C5A C9A 119.4(12) . .
C6A C5A C9A 120.1(12) . .
C1A C6A C5A 121.5(12) . .
C1A C6A H6A 119.3 . .
C5A C6A H6A 119.3 . .
N1A C7A C1A 117.1(10) . .
N1A C7A H7A1 108.0 . .
C1A C7A H7A1 108.0 . .
N1A C7A H7A2 108.0 . .
C1A C7A H7A2 108.0 . .
H7A1 C7A H7A2 107.3 . .
N2A C8A C3A 116.6(12) . .
N2A C8A H8A1 108.1 . .
C3A C8A H8A1 108.1 . .
N2A C8A H8A2 108.1 . .
C3A C8A H8A2 108.1 . .
H8A1 C8A H8A2 107.3 . .
N3A C9A C5A 114.1(11) . .
N3A C9A H9A1 108.7 . .
C5A C9A H9A1 108.7 . .
N3A C9A H9A2 108.7 . .
C5A C9A H9A2 108.7 . .
H9A1 C9A H9A2 107.6 . .
C7A N1A C11A 126.1(11) . .
C7A N1A C12A 125.1(11) . .
C11A N1A C12A 103.8(10) . .
C16A N2A C15A 107.6(11) . .
C16A N2A C8A 122.1(12) . .
C15A N2A C8A 125.0(11) . .
C20A N3A C19A 104.4(10) . .
C20A N3A C9A 127.2(10) . .
C19A N3A C9A 122.7(11) . .
C11A C10A C22A 118.5(12) . .
C11A C10A H10A 120.8 . .
C22A C10A H10A 120.8 . .
C10A C11A C23A 118.2(13) . .
C10A C11A N1A 129.7(13) . .
C23A C11A N1A 109.5(12) . .
C13A C12A C24A 121.2(11) . .
C13A C12A N1A 127.0(12) . .
C24A C12A N1A 108.7(11) . .
C12A C13A C25A 116.7(13) . .
C12A C13A H13A 121.7 . .
C25A C13A H13A 121.7 . .
C15A C14A C26A 117.8(12) . .
C15A C14A H14A 121.1 . .
C26A C14A H14A 121.1 . .
C27A C15A C14A 120.3(13) . .
C27A C15A N2A 105.0(11) . .
C14A C15A N2A 131.9(11) . .
C17A C16A N2A 131.9(13) . .
C17A C16A C28A 120.2(13) . .
N2A C16A C28A 105.6(12) . .
C16A C17A C29A 119.4(13) . .
C16A C17A H17A 120.3 . .
C29A C17A H17A 120.3 . .
C19A C18A C30A 116.8(12) . .
C19A C18A H18A 121.6 . .
C30A C18A H18A 121.6 . .
C18A C19A C31A 118.4(11) . .
C18A C19A N3A 130.7(12) . .
C31A C19A N3A 109.2(12) . .
C32A C20A N3A 110.2(11) . .
C32A C20A C21A 117.0(12) . .
N3A C20A C21A 129.8(12) . .
C33A C21A C20A 116.6(11) . .
C33A C21A H21A 121.7 . .
C20A C21A H21A 121.7 . .
C34A C22A C10A 118.7(12) . .
C34A C22A C33A 120.6(11) . .
C10A C22A C33A 115.9(12) . .
C35A C23A C11A 126.4(13) . .
C35A C23A C24A 120.5(12) . .
C11A C23A C24A 108.0(13) . .
C36A C24A C12A 123.6(13) . .
C36A C24A C23A 124.0(13) . .
C12A C24A C23A 108.4(12) . .
C37A C25A C13A 119.7(12) . .
C37A C25A C26A 119.9(12) . .
C13A C25A C26A 115.5(13) . .
C14A C26A C38A 123.5(13) . .
C14A C26A C25A 117.3(11) . .
C38A C26A C25A 114.6(13) . .
C28A C27A C15A 111.1(12) . .
C28A C27A C39A 123.0(13) . .
C15A C27A C39A 122.2(13) . .
C27A C28A C40A 124.2(14) . .
C27A C28A C16A 108.0(12) . .
C40A C28A C16A 122.2(13) . .
C41A C29A C17A 119.2(13) . .
C41A C29A C30A 117.5(13) . .
C17A C29A C30A 118.1(12) . .
C42A C30A C18A 120.0(12) . .
C42A C30A C29A 119.9(12) . .
C18A C30A C29A 115.0(12) . .
C19A C31A C32A 105.6(11) . .
C19A C31A C43A 124.5(13) . .
C32A C31A C43A 123.3(13) . .
C44A C32A C20A 126.6(13) . .
C44A C32A C31A 122.7(12) . .
C20A C32A C31A 108.9(12) . .
C21A C33A C45A 122.5(12) . .
C21A C33A C22A 117.1(11) . .
C45A C33A C22A 115.1(12) . .
C22A C34A C35A 122.1(13) . .
C22A C34A H34A 119.0 . .
C35A C34A H34A 119.0 . .
C23A C35A C46A 114.6(13) . .
C23A C35A C34A 113.9(13) . .
C46A C35A C34A 129.0(13) . .
C24A C36A C47A 113.7(13) . .
C24A C36A C37A 115.3(13) . .
C47A C36A C37A 128.6(13) . .
C25A C37A C36A 122.2(12) . .
C25A C37A H37A 118.9 . .
C36A C37A H37A 118.9 . .
C26A C38A C39A 114.8(13) . .
C26A C38A H38A 122.6 . .
C39A C38A H38A 122.6 . .
C27A C39A C38A 119.8(12) . .
C27A C39A C48A 112.2(12) . .
C38A C39A C48A 125.7(14) . .
C28A C40A C41A 116.4(13) . .
C28A C40A C49A 113.1(13) . .
C41A C40A C49A 127.4(13) . .
C29A C41A C40A 120.8(13) . .
C29A C41A H41A 119.6 . .
C40A C41A H41A 119.6 . .
C43A C42A C30A 123.4(12) . .
C43A C42A H42A 118.3 . .
C30A C42A H42A 118.3 . .
C42A C43A C31A 115.6(13) . .
C42A C43A C50A 129.6(12) . .
C31A C43A C50A 112.6(13) . .
C32A C44A C45A 117.7(12) . .
C32A C44A C51A 114.0(13) . .
C45A C44A C51A 124.0(14) . .
C44A C45A C33A 117.3(13) . .
C44A C45A H45A 121.3 . .
C33A C45A H45A 121.3 . .
C47A C46A C35A 123.5(14) . .
C47A C46A H46A 118.3 . .
C35A C46A H46A 118.3 . .
C46A C47A C36A 121.3(13) . .
C46A C47A H47A 119.4 . .
C36A C47A H47A 119.4 . .
C49A C48A C39A 122.7(13) . .
C49A C48A H48A 118.6 . .
C39A C48A H48A 118.6 . .
C48A C49A C40A 121.1(12) . .
C48A C49A H49A 119.4 . .
C40A C49A H49A 119.4 . .
C51A C50A C43A 122.5(13) . .
C51A C50A H50A 118.7 . .
C43A C50A H50A 118.7 . .
C50A C51A C44A 122.2(14) . .
C50A C51A H51A 118.9 . .
C44A C51A H51A 118.9 . .
C6B C1B C2B 118.6(19) . .
C6B C1B C7B 123.0(18) . .
C2B C1B C7B 118.5(18) . .
C1B C2B C3B 121.8(18) . .
C1B C2B H2B 119.1 . .
C3B C2B H2B 119.1 . .
C4B C3B C2B 119.4(17) . .
C4B C3B C8B 116(2) . .
C2B C3B C8B 124.0(19) . .
C3B C4B C5B 115.6(17) . .
C3B C4B H4B 122.2 . .
C5B C4B H4B 122.2 . .
C6B C5B C4B 122.3(17) . .
C6B C5B C9B 116.2(16) . .
C4B C5B C9B 121.3(15) . .
C1B C6B C5B 121.7(19) . .
C1B C6B H6B 119.2 . .
C5B C6B H6B 119.2 . .
N1B C7B C1B 115.7(16) . .
N1B C7B H7B1 108.3 . .
C1B C7B H7B1 108.3 . .
N1B C7B H7B2 108.3 . .
C1B C7B H7B2 108.3 . .
H7B1 C7B H7B2 107.4 . .
N2B C8B C3B 109.3(15) . .
N2B C8B H8B1 109.8 . .
C3B C8B H8B1 109.8 . .
N2B C8B H8B2 109.8 . .
C3B C8B H8B2 109.8 . .
H8B1 C8B H8B2 108.3 . .
N3B C9B C5B 114.8(12) . .
N3B C9B H9B1 108.6 . .
C5B C9B H9B1 108.6 . .
N3B C9B H9B2 108.6 . .
C5B C9B H9B2 108.6 . .
H9B1 C9B H9B2 107.5 . .
C12B N1B C11B 107.5(16) . .
C12B N1B C7B 119.8(18) . .
C11B N1B C7B 128.5(16) . .
C16B N2B C15B 113(2) . .
C16B N2B C8B 118(2) . .
C15B N2B C8B 127(2) . .
C20B N3B C19B 109.9(15) . .
C20B N3B C9B 119.0(17) . .
C19B N3B C9B 127.2(15) . .
C22B C10B C11B 118.5(17) . .
C22B C10B H10B 120.7 . .
C11B C10B H10B 120.7 . .
C10B C11B C23B 117.7(19) . .
C10B C11B N1B 130.2(17) . .
C23B C11B N1B 106.4(16) . .
C13B C12B C24B 126(2) . .
C13B C12B N1B 126(2) . .
C24B C12B N1B 105.1(16) . .
C12B C13B C25B 112(2) . .
C12B C13B H13B 124.0 . .
C25B C13B H13B 124.0 . .
C15B C14B C26B 127(2) . .
C15B C14B H14B 116.6 . .
C26B C14B H14B 116.6 . .
C27B C15B C14B 118(2) . .
C27B C15B N2B 102(2) . .
C14B C15B N2B 133(2) . .
C17B C16B N2B 136(2) . .
C17B C16B C28B 116(2) . .
N2B C16B C28B 102.4(17) . .
C16B C17B C29B 125(2) . .
C16B C17B H17B 117.6 . .
C29B C17B H17B 117.6 . .
C19B C18B C30B 115(2) . .
C19B C18B H18B 122.6 . .
C30B C18B H18B 122.6 . .
C31B C19B N3B 107.2(16) . .
C31B C19B C18B 119(2) . .
N3B C19B C18B 132(2) . .
C21B C20B N3B 133(2) . .
C21B C20B C32B 119.0(17) . .
N3B C20B C32B 105.0(16) . .
C20B C21B C33B 117.9(18) . .
C20B C21B H21B 121.0 . .
C33B C21B H21B 121.0 . .
C10B C22B C34B 121.6(19) . .
C10B C22B C33B 115.7(17) . .
C34B C22B C33B 118(2) . .
C35B C23B C24B 123(2) . .
C35B C23B C11B 126.3(19) . .
C24B C23B C11B 109.6(18) . .
C23B C24B C36B 120(2) . .
C23B C24B C12B 109.4(16) . .
C36B C24B C12B 122.3(19) . .
C37B C25B C13B 122(2) . .
C37B C25B C26B 124(3) . .
C13B C25B C26B 109(2) . .
C38B C26B C14B 114(3) . .
C38B C26B C25B 108(3) . .
C14B C26B C25B 119(2) . .
C28B C27B C15B 113(2) . .
C28B C27B C39B 126(2) . .
C15B C27B C39B 117(2) . .
C27B C28B C40B 127(2) . .
C27B C28B C16B 109(2) . .
C40B C28B C16B 121(2) . .
C17B C29B C41B 120(2) . .
C17B C29B C30B 116(2) . .
C41B C29B C30B 116(2) . .
C42B C30B C18B 120(2) . .
C42B C30B C29B 119(2) . .
C18B C30B C29B 116(2) . .
C19B C31B C32B 105.7(19) . .
C19B C31B C43B 124(2) . .
C32B C31B C43B 125(2) . .
C44B C32B C31B 121(2) . .
C44B C32B C20B 126.8(19) . .
C31B C32B C20B 110.7(16) . .
C21B C33B C45B 120.4(19) . .
C21B C33B C22B 116(2) . .
C45B C33B C22B 116.4(18) . .
C22B C34B C35B 118.5(19) . .
C22B C34B H34B 120.8 . .
C35B C34B H34B 120.8 . .
C23B C35B C46B 119(2) . .
C23B C35B C34B 115.4(17) . .
C46B C35B C34B 123(2) . .
C24B C36B C47B 115(2) . .
C24B C36B C37B 115(2) . .
C47B C36B C37B 126(2) . .
C25B C37B C36B 122(2) . .
C25B C37B H37B 118.8 . .
C36B C37B H37B 118.8 . .
C26B C38B C39B 120(3) . .
C26B C38B H38B 119.8 . .
C39B C38B H38B 119.8 . .
C27B C39B C38B 123(2) . .
C27B C39B C48B 106(2) . .
C38B C39B C48B 128(3) . .
C28B C40B C41B 123(2) . .
C28B C40B C49B 111(2) . .
C41B C40B C49B 124(3) . .
C40B C41B C29B 115(2) . .
C40B C41B H41B 122.7 . .
C29B C41B H41B 122.7 . .
C30B C42B C43B 126(2) . .
C30B C42B H42B 117.2 . .
C43B C42B H42B 117.2 . .
C42B C43B C31B 115(2) . .
C42B C43B C50B 130(2) . .
C31B C43B C50B 110(2) . .
C32B C44B C45B 113.0(18) . .
C32B C44B C51B 120.6(18) . .
C45B C44B C51B 123(2) . .
C44B C45B C33B 121.7(18) . .
C44B C45B H45B 119.1 . .
C33B C45B H45B 119.1 . .
C47B C46B C35B 117(2) . .
C47B C46B H46B 121.7 . .
C35B C46B H46B 121.7 . .
C46B C47B C36B 123(2) . .
C46B C47B H47B 118.4 . .
C36B C47B H47B 118.4 . .
C49B C48B C39B 128(3) . .
C49B C48B H48B 115.9 . .
C39B C48B H48B 115.9 . .
C48B C49B C40B 119(3) . .
C48B C49B H49B 120.7 . .
C40B C49B H49B 120.7 . .
C43B C50B C51B 127(2) . .
C43B C50B H50B 116.4 . .
C51B C50B H50B 116.4 . .
C44B C51B C50B 114.1(18) . .
C44B C51B H51B 122.9 . .
C50B C51B H51B 122.9 . .
Cl1 C01 Cl2 112.9(11) . .
Cl1 C01 H01A 109.0 . .
Cl2 C01 H01A 109.0 . .
Cl1 C01 H01B 109.0 . .
Cl2 C01 H01B 109.0 . .
H01A C01 H01B 107.8 . .
Cl4 C02 Cl3 115.5(12) . .
Cl4 C02 H02A 108.4 . .
Cl3 C02 H02A 108.4 . .
Cl4 C02 H02B 108.4 . .
Cl3 C02 H02B 108.4 . .
H02A C02 H02B 107.5 . .
Cl6 C03 Cl5 112(2) . .
Cl6 C03 H03A 109.3 . .
Cl5 C03 H03A 109.3 . .
Cl6 C03 H03B 109.3 . .
Cl5 C03 H03B 109.3 . .
H03A C03 H03B 108.0 . .
Cl8 C04 Cl7 115.8(16) . .
Cl8 C04 H04A 108.3 . .
Cl7 C04 H04A 108.3 . .
Cl8 C04 H04B 108.3 . .
Cl7 C04 H04B 108.3 . .
H04A C04 H04B 107.4 . .
Cl0 C0 Cl0 110(2) . 2_556
Cl0 C0 H0B 109.9 . .
Cl0 C0 H0B 109.4 2_556 .
C05 Cl10 Cl11 48.7(10) . .
C05 Cl10 H05A 31.7 . .
Cl11 Cl10 H05A 78.5 . .
C05 Cl11 Cl10 49.2(10) . .
C05 Cl11 H05C 32.3 . .
Cl10 Cl11 H05C 79.9 . .
Cl9 C05 Cl11 113(2) . .
Cl9 C05 Cl10 111(2) . .
Cl11 C05 Cl10 82.1(16) . .
Cl9 C05 H05A 109.2 . .
Cl11 C05 H05A 109.8 . .
Cl10 C05 H05A 30.4 . .
Cl9 C05 H05B 109.6 . .
Cl11 C05 H05B 118.4 . .
Cl10 C05 H05B 119.9 . .
H05A C05 H05B 94.8 . .
Cl9 C05 H05C 110.4 . .
Cl11 C05 H05C 30.9 . .
Cl10 C05 H05C 110.9 . .
H05A C05 H05C 133.9 . .
H05B C05 H05C 93.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.362(16) .
C1A C6A 1.395(16) .
C1A C7A 1.532(16) .
C2A C3A 1.408(17) .
C2A H2A 0.9500 .
C3A C4A 1.434(16) .
C3A C8A 1.541(16) .
C4A C5A 1.377(16) .
C4A H4A 0.9500 .
C5A C6A 1.407(16) .
C5A C9A 1.543(15) .
C6A H6A 0.9500 .
C7A N1A 1.409(15) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A N2A 1.467(15) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A N3A 1.463(15) .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
N1A C11A 1.424(16) .
N1A C12A 1.465(14) .
N2A C16A 1.401(15) .
N2A C15A 1.411(16) .
N3A C20A 1.387(15) .
N3A C19A 1.439(13) .
C10A C11A 1.384(16) .
C10A C22A 1.420(16) .
C10A H10A 0.9500 .
C11A C23A 1.401(17) .
C12A C13A 1.378(16) .
C12A C24A 1.391(17) .
C13A C25A 1.440(15) .
C13A H13A 0.9500 .
C14A C15A 1.403(16) .
C14A C26A 1.403(17) .
C14A H14A 0.9500 .
C15A C27A 1.385(16) .
C16A C17A 1.338(17) .
C16A C28A 1.409(17) .
C17A C29A 1.437(18) .
C17A H17A 0.9500 .
C18A C19A 1.401(17) .
C18A C30A 1.462(16) .
C18A H18A 0.9500 .
C19A C31A 1.402(17) .
C20A C32A 1.378(15) .
C20A C21A 1.438(15) .
C21A C33A 1.413(17) .
C21A H21A 0.9500 .
C22A C34A 1.398(17) .
C22A C33A 1.546(16) .
C23A C35A 1.359(17) .
C23A C24A 1.401(16) .
C24A C36A 1.377(17) .
C25A C37A 1.382(18) .
C25A C26A 1.521(17) .
C26A C38A 1.446(16) .
C27A C28A 1.334(17) .
C27A C39A 1.412(18) .
C28A C40A 1.399(17) .
C29A C41A 1.383(17) .
C29A C30A 1.522(17) .
C30A C42A 1.377(18) .
C31A C32A 1.409(17) .
C31A C43A 1.416(16) .
C32A C44A 1.355(17) .
C33A C45A 1.423(17) .
C34A C35A 1.430(16) .
C34A H34A 0.9500 .
C35A C46A 1.419(17) .
C36A C47A 1.405(17) .
C36A C37A 1.423(18) .
C37A H37A 0.9500 .
C38A C39A 1.453(18) .
C38A H38A 0.9500 .
C39A C48A 1.510(16) .
C40A C41A 1.430(17) .
C40A C49A 1.482(17) .
C41A H41A 0.9500 .
C42A C43A 1.364(17) .
C42A H42A 0.9500 .
C43A C50A 1.433(18) .
C44A C45A 1.417(17) .
C44A C51A 1.488(16) .
C45A H45A 0.9500 .
C46A C47A 1.349(17) .
C46A H46A 0.9500 .
C47A H47A 0.9500 .
C48A C49A 1.305(17) .
C48A H48A 0.9500 .
C49A H49A 0.9500 .
C50A C51A 1.359(18) .
C50A H50A 0.9500 .
C51A H51A 0.9500 .
C1B C6B 1.36(2) .
C1B C2B 1.37(2) .
C1B C7B 1.54(2) .
C2B C3B 1.43(2) .
C2B H2B 0.9500 .
C3B C4B 1.42(2) .
C3B C8B 1.50(2) .
C4B C5B 1.42(2) .
C4B H4B 0.9500 .
C5B C6B 1.38(2) .
C5B C9B 1.55(2) .
C6B H6B 0.9500 .
C7B N1B 1.48(2) .
C7B H7B1 0.9900 .
C7B H7B2 0.9900 .
C8B N2B 1.45(2) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B N3B 1.478(19) .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
N1B C12B 1.44(2) .
N1B C11B 1.46(2) .
N2B C16B 1.41(2) .
N2B C15B 1.41(2) .
N3B C20B 1.373(19) .
N3B C19B 1.42(2) .
C10B C22B 1.35(2) .
C10B C11B 1.40(2) .
C10B H10B 0.9500 .
C11B C23B 1.41(2) .
C12B C13B 1.37(2) .
C12B C24B 1.44(2) .
C13B C25B 1.51(3) .
C13B H13B 0.9500 .
C14B C15B 1.41(2) .
C14B C26B 1.41(3) .
C14B H14B 0.9500 .
C15B C27B 1.39(3) .
C16B C17B 1.36(2) .
C16B C28B 1.44(2) .
C17B C29B 1.39(3) .
C17B H17B 0.9500 .
C18B C19B 1.42(2) .
C18B C30B 1.48(2) .
C18B H18B 0.9500 .
C19B C31B 1.40(2) .
C20B C21B 1.36(2) .
C20B C32B 1.41(2) .
C21B C33B 1.41(2) .
C21B H21B 0.9500 .
C22B C34B 1.439(19) .
C22B C33B 1.47(2) .
C23B C35B 1.31(2) .
C23B C24B 1.38(2) .
C24B C36B 1.39(2) .
C25B C37B 1.40(3) .
C25B C26B 1.54(3) .
C26B C38B 1.39(3) .
C27B C28B 1.35(2) .
C27B C39B 1.42(3) .
C28B C40B 1.39(3) .
C29B C41B 1.46(3) .
C29B C30B 1.52(2) .
C30B C42B 1.32(2) .
C31B C32B 1.40(2) .
C31B C43B 1.41(2) .
C32B C44B 1.39(2) .
C33B C45B 1.45(2) .
C34B C35B 1.45(2) .
C34B H34B 0.9500 .
C35B C46B 1.43(2) .
C36B C47B 1.41(3) .
C36B C37B 1.44(2) .
C37B H37B 0.9500 .
C38B C39B 1.43(3) .
C38B H38B 0.9500 .
C39B C48B 1.49(3) .
C40B C41B 1.43(3) .
C40B C49B 1.46(3) .
C41B H41B 0.9500 .
C42B C43B 1.34(2) .
C42B H42B 0.9500 .
C43B C50B 1.44(2) .
C44B C45B 1.40(2) .
C44B C51B 1.42(2) .
C45B H45B 0.9500 .
C46B C47B 1.37(3) .
C46B H46B 0.9500 .
C47B H47B 0.9500 .
C48B C49B 1.38(3) .
C48B H48B 0.9500 .
C49B H49B 0.9500 .
C50B C51B 1.48(2) .
C50B H50B 0.9500 .
C51B H51B 0.9500 .
Cl1 C01 1.717(17) .
Cl2 C01 1.769(17) .
C01 H01A 0.9900 .
C01 H01B 0.9900 .
Cl3 C02 1.755(16) .
Cl4 C02 1.709(19) .
C02 H02A 0.9900 .
C02 H02B 0.9900 .
Cl5 C03 1.89(4) .
Cl6 C03 1.56(2) .
C03 H03A 0.9900 .
C03 H03B 0.9900 .
Cl7 C04 1.643(19) .
Cl8 C04 1.637(18) .
C04 H04A 0.9900 .
C04 H04B 0.9900 .
Cl0 C0 1.697(18) .
C0 Cl0 1.698(17) 2_556
C0 H0B 0.9900 .
Cl9 C05 1.63(2) .
Cl10 C05 1.66(2) .
Cl11 C05 1.65(2) .
C05 H05A 0.9900 .
C05 H05B 0.9620 .
C05 H05C 0.9901 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9A H9A2 Cl2 0.99 2.78 3.761(15) 170.1 6_565
C17A H17A Cl4 0.95 2.90 3.724(15) 145.6 1_565
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
C6A C1A C2A C3A -3(2)
C7A C1A C2A C3A 176.1(12)
C1A C2A C3A C4A 6(2)
C1A C2A C3A C8A -173.5(12)
C2A C3A C4A C5A -7.9(19)
C8A C3A C4A C5A 171.9(12)
C3A C4A C5A C6A 6.9(19)
C3A C4A C5A C9A -177.2(11)
C2A C1A C6A C5A 3(2)
C7A C1A C6A C5A -176.9(12)
C4A C5A C6A C1A -5(2)
C9A C5A C6A C1A 179.6(12)
C2A C1A C7A N1A -92.5(15)
C6A C1A C7A N1A 87.1(15)
C2A C3A C8A N2A 86.9(16)
C4A C3A C8A N2A -92.9(15)
C4A C5A C9A N3A 96.7(15)
C6A C5A C9A N3A -87.5(15)
C1A C7A N1A C11A -76.0(15)
C1A C7A N1A C12A 74.9(14)
C3A C8A N2A C16A 78.2(17)
C3A C8A N2A C15A -72.9(18)
C5A C9A N3A C20A 75.0(15)
C5A C9A N3A C19A -74.1(15)
C22A C10A C11A C23A -8.4(17)
C22A C10A C11A N1A 151.6(12)
C7A N1A C11A C10A 7.0(19)
C12A N1A C11A C10A -148.9(12)
C7A N1A C11A C23A 168.2(10)
C12A N1A C11A C23A 12.4(12)
C7A N1A C12A C13A -7.7(18)
C11A N1A C12A C13A 148.5(12)
C7A N1A C12A C24A -167.5(10)
C11A N1A C12A C24A -11.3(13)
C24A C12A C13A C25A 5.8(18)
N1A C12A C13A C25A -151.8(11)
C26A C14A C15A C27A -8(2)
C26A C14A C15A N2A 149.8(15)
C16A N2A C15A C27A 14.2(16)
C8A N2A C15A C27A 168.8(12)
C16A N2A C15A C14A -146.2(16)
C8A N2A C15A C14A 8(3)
C15A N2A C16A C17A 145.8(16)
C8A N2A C16A C17A -10(2)
C15A N2A C16A C28A -16.6(15)
C8A N2A C16A C28A -172.1(12)
N2A C16A C17A C29A -151.8(15)
C28A C16A C17A C29A 9(2)
C30A C18A C19A C31A -10.2(17)
C30A C18A C19A N3A 152.8(13)
C20A N3A C19A C18A -150.6(13)
C9A N3A C19A C18A 4(2)
C20A N3A C19A C31A 13.6(13)
C9A N3A C19A C31A 168.6(10)
C19A N3A C20A C32A -10.9(12)
C9A N3A C20A C32A -164.4(11)
C19A N3A C20A C21A 148.8(12)
C9A N3A C20A C21A -4.7(19)
C32A C20A C21A C33A 6.3(16)
N3A C20A C21A C33A -152.2(11)
C11A C10A C22A C34A 16.7(18)
C11A C10A C22A C33A -139.1(11)
C10A C11A C23A C35A 0.0(19)
N1A C11A C23A C35A -163.8(12)
C10A C11A C23A C24A 154.6(11)
N1A C11A C23A C24A -9.1(13)
C13A C12A C24A C36A 3(2)
N1A C12A C24A C36A 164.3(12)
C13A C12A C24A C23A -155.0(11)
N1A C12A C24A C23A 6.2(14)
C35A C23A C24A C36A 0(2)
C11A C23A C24A C36A -156.4(13)
C35A C23A C24A C12A 158.1(12)
C11A C23A C24A C12A 1.6(14)
C12A C13A C25A C37A -13.5(18)
C12A C13A C25A C26A 142.0(11)
C15A C14A C26A C38A 15.3(19)
C15A C14A C26A C25A -139.3(12)
C37A C25A C26A C14A 155.7(12)
C13A C25A C26A C14A 0.3(16)
C37A C25A C26A C38A -1.1(17)
C13A C25A C26A C38A -156.5(11)
C14A C15A C27A C28A 156.8(14)
N2A C15A C27A C28A -6.4(17)
C14A C15A C27A C39A -2(2)
N2A C15A C27A C39A -165.2(12)
C15A C27A C28A C40A -157.8(13)
C39A C27A C28A C40A 1(2)
C15A C27A C28A C16A -3.9(18)
C39A C27A C28A C16A 154.7(13)
C17A C16A C28A C27A -152.2(14)
N2A C16A C28A C27A 12.7(16)
C17A C16A C28A C40A 2(2)
N2A C16A C28A C40A 167.2(12)
C16A C17A C29A C41A -16(2)
C16A C17A C29A C30A 137.5(14)
C19A C18A C30A C42A 13.9(17)
C19A C18A C30A C29A -140.9(12)
C41A C29A C30A C42A 4.9(19)
C17A C29A C30A C42A -149.3(13)
C41A C29A C30A C18A 159.8(12)
C17A C29A C30A C18A 5.5(18)
C18A C19A C31A C32A 155.4(11)
N3A C19A C31A C32A -11.1(14)
C18A C19A C31A C43A 3.3(19)
N3A C19A C31A C43A -163.1(11)
N3A C20A C32A C44A 169.2(12)
C21A C20A C32A C44A 6.6(19)
N3A C20A C32A C31A 4.4(14)
C21A C20A C32A C31A -158.1(11)
C19A C31A C32A C44A -161.2(12)
C43A C31A C32A C44A -8.8(19)
C19A C31A C32A C20A 4.3(14)
C43A C31A C32A C20A 156.7(11)
C20A C21A C33A C45A -15.9(17)
C20A C21A C33A C22A 137.3(11)
C34A C22A C33A C21A -156.5(12)
C10A C22A C33A C21A -1.3(16)
C34A C22A C33A C45A -1.3(18)
C10A C22A C33A C45A 154.0(11)
C10A C22A C34A C35A -17.3(19)
C33A C22A C34A C35A 137.3(12)
C11A C23A C35A C46A 163.9(12)
C24A C23A C35A C46A 12.1(18)
C11A C23A C35A C34A 0.1(19)
C24A C23A C35A C34A -151.7(12)
C22A C34A C35A C23A 8.7(18)
C22A C34A C35A C46A -152.2(14)
C12A C24A C36A C47A -167.8(12)
C23A C24A C36A C47A -13(2)
C12A C24A C36A C37A -4.2(19)
C23A C24A C36A C37A 150.6(13)
C13A C25A C37A C36A 13.0(19)
C26A C25A C37A C36A -141.4(13)
C24A C36A C37A C25A -4.0(19)
C47A C36A C37A C25A 156.7(14)
C14A C26A C38A C39A -11.3(19)
C25A C26A C38A C39A 143.8(12)
C28A C27A C39A C38A -150.5(14)
C15A C27A C39A C38A 6(2)
C28A C27A C39A C48A 13.2(19)
C15A C27A C39A C48A 169.5(13)
C26A C38A C39A C27A 0.7(19)
C26A C38A C39A C48A -160.7(12)
C27A C28A C40A C41A 145.1(14)
C16A C28A C40A C41A -5(2)
C27A C28A C40A C49A -16.6(19)
C16A C28A C40A C49A -167.0(13)
C17A C29A C41A C40A 13(2)
C30A C29A C41A C40A -140.7(13)
C28A C40A C41A C29A -3(2)
C49A C40A C41A C29A 155.9(13)
C18A C30A C42A C43A -11(2)
C29A C30A C42A C43A 143.0(13)
C30A C42A C43A C31A 3.1(18)
C30A C42A C43A C50A -158.3(13)
C19A C31A C43A C42A 0.6(18)
C32A C31A C43A C42A -146.6(12)
C19A C31A C43A C50A 165.2(12)
C32A C31A C43A C50A 17.9(16)
C20A C32A C44A C45A -10(2)
C31A C32A C44A C45A 152.9(12)
C20A C32A C44A C51A -167.8(12)
C31A C32A C44A C51A -5.0(18)
C32A C44A C45A C33A 0.1(17)
C51A C44A C45A C33A 155.5(12)
C21A C33A C45A C44A 12.8(17)
C22A C33A C45A C44A -140.9(12)
C23A C35A C46A C47A -11(2)
C34A C35A C46A C47A 149.4(15)
C35A C46A C47A C36A -2(2)
C24A C36A C47A C46A 14(2)
C37A C36A C47A C46A -147.3(15)
C27A C39A C48A C49A -11.1(19)
C38A C39A C48A C49A 151.5(15)
C39A C48A C49A C40A -5(2)
C28A C40A C49A C48A 18(2)
C41A C40A C49A C48A -141.1(15)
C42A C43A C50A C51A 147.7(14)
C31A C43A C50A C51A -14.2(17)
C43A C50A C51A C44A 2(2)
C32A C44A C51A C50A 8.5(18)
C45A C44A C51A C50A -147.8(14)
C6B C1B C2B C3B -8(3)
C7B C1B C2B C3B 172.9(18)
C1B C2B C3B C4B 9(3)
C1B C2B C3B C8B 177.9(18)
C2B C3B C4B C5B -7(3)
C8B C3B C4B C5B -176.3(16)
C3B C4B C5B C6B 4(3)
C3B C4B C5B C9B -170.7(14)
C2B C1B C6B C5B 5(3)
C7B C1B C6B C5B -176.3(18)
C4B C5B C6B C1B -3(3)
C9B C5B C6B C1B 172.1(17)
C6B C1B C7B N1B 86(2)
C2B C1B C7B N1B -95(2)
C4B C3B C8B N2B -102(2)
C2B C3B C8B N2B 89(3)
C6B C5B C9B N3B -95(2)
C4B C5B C9B N3B 79(2)
C1B C7B N1B C12B 83(2)
C1B C7B N1B C11B -71(3)
C3B C8B N2B C16B 87(2)
C3B C8B N2B C15B -76(3)
C5B C9B N3B C20B 84.6(18)
C5B C9B N3B C19B -71(2)
C22B C10B C11B C23B -1(3)
C22B C10B C11B N1B 148(2)
C12B N1B C11B C10B -144(2)
C7B N1B C11B C10B 12(3)
C12B N1B C11B C23B 8(2)
C7B N1B C11B C23B 164.1(17)
C11B N1B C12B C13B 148(2)
C7B N1B C12B C13B -11(3)
C11B N1B C12B C24B -13(2)
C7B N1B C12B C24B -172.0(17)
C24B C12B C13B C25B 4(4)
N1B C12B C13B C25B -154(2)
C26B C14B C15B C27B 5(4)
C26B C14B C15B N2B 151(3)
C16B N2B C15B C27B 7(2)
C8B N2B C15B C27B 171.3(17)
C16B N2B C15B C14B -142(3)
C8B N2B C15B C14B 22(4)
C15B N2B C16B C17B 144(2)
C8B N2B C16B C17B -21(3)
C15B N2B C16B C28B -8(2)
C8B N2B C16B C28B -173.4(15)
N2B C16B C17B C29B -146(2)
C28B C16B C17B C29B 4(3)
C20B N3B C19B C31B 13.0(19)
C9B N3B C19B C31B 170.3(14)
C20B N3B C19B C18B -149.5(18)
C9B N3B C19B C18B 8(3)
C30B C18B C19B C31B -11(3)
C30B C18B C19B N3B 150.0(19)
C19B N3B C20B C21B 149.4(19)
C9B N3B C20B C21B -10(3)
C19B N3B C20B C32B -10.5(18)
C9B N3B C20B C32B -170.0(13)
N3B C20B C21B C33B -154.0(19)
C32B C20B C21B C33B 4(3)
C11B C10B C22B C34B 12(3)
C11B C10B C22B C33B -142.6(17)
C10B C11B C23B C35B -12(3)
N1B C11B C23B C35B -168(2)
C10B C11B C23B C24B 157.4(19)
N1B C11B C23B C24B 1(3)
C35B C23B C24B C36B 11(4)
C11B C23B C24B C36B -158(2)
C35B C23B C24B C12B 160(2)
C11B C23B C24B C12B -10(3)
C13B C12B C24B C23B -147(2)
N1B C12B C24B C23B 14(3)
C13B C12B C24B C36B 0(4)
N1B C12B C24B C36B 161(2)
C12B C13B C25B C37B -5(4)
C12B C13B C25B C26B 151(2)
C15B C14B C26B C38B -3(4)
C15B C14B C26B C25B -133(3)
C37B C25B C26B C38B 7(4)
C13B C25B C26B C38B -148(2)
C37B C25B C26B C14B 139(3)
C13B C25B C26B C14B -16(4)
C14B C15B C27B C28B 152(2)
N2B C15B C27B C28B -4(3)
C14B C15B C27B C39B -8(3)
N2B C15B C27B C39B -163.0(17)
C15B C27B C28B C40B -158(2)
C39B C27B C28B C40B -1(4)
C15B C27B C28B C16B -1(3)
C39B C27B C28B C16B 155.9(18)
C17B C16B C28B C27B -153.9(17)
N2B C16B C28B C27B 5(2)
C17B C16B C28B C40B 5(3)
N2B C16B C28B C40B 164(2)
C16B C17B C29B C41B -11(3)
C16B C17B C29B C30B 137(2)
C19B C18B C30B C42B 14(3)
C19B C18B C30B C29B -138.8(19)
C17B C29B C30B C42B -148(2)
C41B C29B C30B C42B 2(3)
C17B C29B C30B C18B 6(3)
C41B C29B C30B C18B 156(2)
N3B C19B C31B C32B -9.6(19)
C18B C19B C31B C32B 155.7(16)
N3B C19B C31B C43B -165.0(18)
C18B C19B C31B C43B 0(3)
C19B C31B C32B C44B -162.8(16)
C43B C31B C32B C44B -8(3)
C19B C31B C32B C20B 3(2)
C43B C31B C32B C20B 158.2(18)
C21B C20B C32B C44B 6(3)
N3B C20B C32B C44B 169.6(15)
C21B C20B C32B C31B -159.0(17)
N3B C20B C32B C31B 4.4(19)
C20B C21B C33B C45B -11(3)
C20B C21B C33B C22B 139(2)
C10B C22B C33B C21B 2(3)
C34B C22B C33B C21B -153.3(17)
C10B C22B C33B C45B 153.0(17)
C34B C22B C33B C45B -3(2)
C10B C22B C34B C35B -11(3)
C33B C22B C34B C35B 142.9(19)
C24B C23B C35B C46B 6(4)
C11B C23B C35B C46B 174(2)
C24B C23B C35B C34B -155(2)
C11B C23B C35B C34B 12(4)
C22B C34B C35B C23B -1(3)
C22B C34B C35B C46B -161.9(19)
C23B C24B C36B C47B -17(4)
C12B C24B C36B C47B -161(2)
C23B C24B C36B C37B 142(2)
C12B C24B C36B C37B -3(4)
C13B C25B C37B C36B 2(4)
C26B C25B C37B C36B -150(3)
C24B C36B C37B C25B 1(4)
C47B C36B C37B C25B 158(3)
C14B C26B C38B C39B 5(4)
C25B C26B C38B C39B 139(2)
C28B C27B C39B C38B -147(2)
C15B C27B C39B C38B 10(3)
C28B C27B C39B C48B 15(3)
C15B C27B C39B C48B 170.9(19)
C26B C38B C39B C27B -8(4)
C26B C38B C39B C48B -165(2)
C27B C28B C40B C41B 148(2)
C16B C28B C40B C41B -6(3)
C27B C28B C40B C49B -15(3)
C16B C28B C40B C49B -169.9(18)
C28B C40B C41B C29B -1(3)
C49B C40B C41B C29B 161(2)
C17B C29B C41B C40B 9(3)
C30B C29B C41B C40B -139(2)
C18B C30B C42B C43B -7(4)
C29B C30B C42B C43B 146(2)
C30B C42B C43B C31B -5(4)
C30B C42B C43B C50B -158(2)
C19B C31B C43B C42B 8(3)
C32B C31B C43B C42B -143(2)
C19B C31B C43B C50B 166.7(17)
C32B C31B C43B C50B 16(3)
C31B C32B C44B C45B 155.9(16)
C20B C32B C44B C45B -8(3)
C31B C32B C44B C51B -4(3)
C20B C32B C44B C51B -168.2(18)
C32B C44B C45B C33B 0(3)
C51B C44B C45B C33B 159.8(18)
C21B C33B C45B C44B 9(3)
C22B C33B C45B C44B -140.3(17)
C23B C35B C46B C47B -17(4)
C34B C35B C46B C47B 143(3)
C35B C46B C47B C36B 11(5)
C24B C36B C47B C46B 6(5)
C37B C36B C47B C46B -150(3)
C27B C39B C48B C49B -13(3)
C38B C39B C48B C49B 147(3)
C39B C48B C49B C40B -2(4)
C28B C40B C49B C48B 16(3)
C41B C40B C49B C48B -147(3)
C42B C43B C50B C51B 140(3)
C31B C43B C50B C51B -15(3)
C32B C44B C51B C50B 6(3)
C45B C44B C51B C50B -152.7(17)
C43B C50B C51B C44B 5(3)
Cl10 Cl11 C05 Cl9 -110(3)
Cl11 Cl10 C05 Cl9 112(3)
