#------------------------------------------------------------------------------
#$Date: 2025-10-16 01:39:48 +0300 (Thu, 16 Oct 2025) $
#$Revision: 302869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/60/1576013.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_1576013
loop_
_publ_author_name
'Fukunaga, Toshiya M.'
'Takaba, Kiyofumi'
'Yoshida, Satoshi'
'Maki-Yonekura, Saori'
'Yonekura, Koji'
'Isobe, Hiroyuki'
_publ_section_title
;
 Expanded segments of three-dimensional carbonaceous nets with chirality:
 synthesis and structures
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06999H
_journal_year                    2025
_chemical_formula_moiety         'C216 H234, 2(C H Cl3)'
_chemical_formula_sum            'C218 H236 Cl6'
_chemical_formula_weight         3068.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-09 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.85(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.520(4)
_cell_length_b                   38.420(8)
_cell_length_c                   35.470(7)
_cell_measurement_reflns_used    44433
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.919
_cell_measurement_theta_min      0.994
_cell_volume                     26352(9)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'SPring-8 BSS'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'PAD Eiger X 4M (Dectris)'
_diffrn_measurement_method       'oscillation method, ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.900
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            311563
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        32.684
_diffrn_reflns_theta_max         32.919
_diffrn_reflns_theta_min         0.994
_diffrn_source                   'SPring-8 BL26B1 beamline'
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.774
_exptl_crystal_description       plate
_exptl_crystal_F_000             6584
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.561
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2241
_refine_ls_number_reflns         44433
_refine_ls_number_restraints     3260
_refine_ls_restrained_S_all      1.526
_refine_ls_R_factor_all          0.2438
_refine_ls_R_factor_gt           0.1977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5379
_refine_ls_wR_factor_ref         0.5712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23020
_reflns_number_total             44433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06999h4.cif
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576013
_shelx_shelxl_version_number     2018/3
_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   0.946
_shelx_estimated_absorpt_t_max   0.991
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'
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
C1A C 0.2410(3) 0.72429(13) 0.76973(16) 0.0744(16) Uani 1 1 d D U . . .
C2A C 0.1966(2) 0.72915(12) 0.73593(16) 0.0754(16) Uani 1 1 d D U . . .
H1 H 0.202641 0.715803 0.714081 0.090 Uiso 1 1 calc R U . . .
C3A C 0.1433(3) 0.75354(11) 0.73401(14) 0.0649(14) Uani 1 1 d D U . . .
C4A C 0.1336(3) 0.77356(14) 0.76619(16) 0.0723(16) Uani 1 1 d D U . . .
H2 H 0.097287 0.790161 0.764877 0.087 Uiso 1 1 calc R U . . .
C5A C 0.1786(3) 0.76857(16) 0.80027(17) 0.0783(17) Uani 1 1 d D U . . .
C6A C 0.2310(3) 0.74452(14) 0.80200(18) 0.0740(16) Uani 1 1 d D U . . .
H3 H 0.261088 0.741380 0.825170 0.089 Uiso 1 1 calc R U . . .
C1B C -0.0316(3) 0.58992(13) 0.79757(16) 0.0719(15) Uani 1 1 d D U . . .
C2B C -0.0874(2) 0.61353(11) 0.79182(16) 0.0761(16) Uani 1 1 d D U . . .
H4 H -0.116194 0.614013 0.767969 0.091 Uiso 1 1 calc R U . . .
C3B C -0.1009(3) 0.63619(13) 0.82065(17) 0.0827(19) Uani 1 1 d D U . . .
C4B C -0.0584(3) 0.63556(14) 0.85598(18) 0.0755(16) Uani 1 1 d D U . . .
H5 H -0.067790 0.651039 0.875522 0.091 Uiso 1 1 calc R U . . .
C5B C -0.0021(3) 0.61237(14) 0.86294(18) 0.0773(17) Uani 1 1 d D U . . .
C6B C 0.0098(3) 0.59008(14) 0.83335(17) 0.0712(15) Uani 1 1 d D U . . .
H6 H 0.047493 0.574298 0.837575 0.085 Uiso 1 1 calc R U . . .
C1C C 0.4084(3) 0.87728(14) 0.6829(2) 0.095(2) Uani 1 1 d D U . . .
C2C C 0.3550(3) 0.89993(12) 0.68809(19) 0.093(2) Uani 1 1 d D U . . .
H7 H 0.319077 0.903214 0.667498 0.112 Uiso 1 1 calc R U . . .
C3C C 0.3510(3) 0.91826(14) 0.7220(2) 0.098(2) Uani 1 1 d D U . . .
C4C C 0.4054(3) 0.91251(16) 0.7515(2) 0.102(3) Uani 1 1 d D U . . .
H8 H 0.405165 0.924300 0.775047 0.122 Uiso 1 1 calc R U . . .
C5C C 0.4593(4) 0.89018(17) 0.7473(2) 0.103(2) Uani 1 1 d D U . . .
C6C C 0.4609(4) 0.87234(16) 0.7127(2) 0.094(2) Uani 1 1 d D U . . .
H9 H 0.498055 0.856987 0.709872 0.113 Uiso 1 1 calc R U . . .
C1D C 0.2992(3) 0.69910(13) 0.77076(18) 0.0767(17) Uani 1 1 d D U . . .
C2D C 0.3328(3) 0.69205(11) 0.73963(18) 0.0781(17) Uani 1 1 d D U . . .
H10 H 0.317384 0.703636 0.716358 0.094 Uiso 1 1 calc R U . . .
C3D C 0.3870(3) 0.66932(14) 0.74058(19) 0.090(2) Uani 1 1 d D U . . .
C4D C 0.4099(3) 0.65216(16) 0.7749(2) 0.092(2) Uani 1 1 d D U . . .
H11 H 0.447422 0.636280 0.776148 0.111 Uiso 1 1 calc R U . . .
C5D C 0.3787(3) 0.65807(17) 0.8068(2) 0.0877(19) Uani 1 1 d D U . . .
C6D C 0.3229(3) 0.68161(16) 0.80517(19) 0.0825(18) Uani 1 1 d D U . . .
H12 H 0.301256 0.685722 0.827177 0.099 Uiso 1 1 calc R U . . .
C1E C 0.0935(2) 0.75802(15) 0.69743(14) 0.0681(15) Uani 1 1 d D U . . .
C2E C 0.0782(2) 0.72946(15) 0.67314(13) 0.0760(17) Uani 1 1 d D U . . .
H13 H 0.098247 0.707437 0.679985 0.091 Uiso 1 1 calc R U . . .
C3E C 0.0343(2) 0.73293(16) 0.63945(14) 0.0771(17) Uani 1 1 d D U . . .
C4E C 0.0045(3) 0.76443(15) 0.62884(16) 0.0750(16) Uani 1 1 d D U . . .
H14 H -0.025567 0.766350 0.605520 0.090 Uiso 1 1 calc R U . . .
C5E C 0.0183(3) 0.79411(16) 0.65234(16) 0.0744(16) Uani 1 1 d D U . . .
C6E C 0.0631(3) 0.78993(16) 0.68641(16) 0.0757(17) Uani 1 1 d D U . . .
H15 H 0.073057 0.809514 0.702586 0.091 Uiso 1 1 calc R U . . .
C1F C 0.1704(3) 0.79030(12) 0.83429(15) 0.0767(17) Uani 1 1 d D U . . .
C2F C 0.2278(4) 0.79904(11) 0.86016(15) 0.0834(18) Uani 1 1 d D U . . .
H16 H 0.272510 0.791718 0.855751 0.100 Uiso 1 1 calc R U . . .
C3F C 0.2204(4) 0.81824(12) 0.89213(16) 0.088(2) Uani 1 1 d D U . . .
C4F C 0.1551(4) 0.82895(15) 0.89859(18) 0.089(2) Uani 1 1 d D U . . .
H17 H 0.150547 0.842189 0.920735 0.107 Uiso 1 1 calc R U . . .
C5F C 0.0959(4) 0.82078(14) 0.87340(16) 0.0815(18) Uani 1 1 d D U . . .
C6F C 0.1059(4) 0.80131(13) 0.84143(16) 0.0756(17) Uani 1 1 d D U . . .
H18 H 0.066616 0.795326 0.823748 0.091 Uiso 1 1 calc R U . . .
C1G C 0.4047(4) 0.64085(13) 0.84297(17) 0.095(2) Uani 1 1 d D U . . .
C2G C 0.4763(4) 0.64228(12) 0.85896(14) 0.106(3) Uani 1 1 d D U . . .
H19 H 0.507749 0.655376 0.846402 0.127 Uiso 1 1 calc R U . . .
C3G C 0.5003(3) 0.62499(12) 0.89218(15) 0.101(2) Uani 1 1 d D U . . .
C4G C 0.4548(3) 0.60604(16) 0.9104(2) 0.101(2) Uani 1 1 d D U . . .
H20 H 0.472018 0.594244 0.933239 0.122 Uiso 1 1 calc R U . . .
C5G C 0.3830(4) 0.60332(16) 0.89634(18) 0.0846(19) Uani 1 1 d D U . . .
C6G C 0.3616(4) 0.62139(15) 0.86256(18) 0.090(2) Uani 1 1 d D U . . .
H21 H 0.314094 0.620194 0.852340 0.108 Uiso 1 1 calc R U . . .
C1H C 0.3356(4) 0.58416(14) 0.91697(13) 0.0828(18) Uani 1 1 d D U . . .
C2H C 0.3539(3) 0.55262(12) 0.93809(11) 0.0852(19) Uani 1 1 d D U . . .
H22 H 0.399192 0.543562 0.938184 0.102 Uiso 1 1 calc R U . . .
C3H C 0.3089(4) 0.53490(11) 0.95820(12) 0.092(2) Uani 1 1 d D U . . .
C4H C 0.2433(4) 0.54855(15) 0.95766(15) 0.0874(19) Uani 1 1 d D U . . .
H23 H 0.211697 0.536760 0.971298 0.105 Uiso 1 1 calc R U . . .
C5H C 0.2210(4) 0.57964(16) 0.93748(15) 0.0797(18) Uani 1 1 d D U . . .
C6H C 0.2693(3) 0.59595(16) 0.91794(14) 0.0796(18) Uani 1 1 d D U . . .
H24 H 0.255558 0.616657 0.904335 0.095 Uiso 1 1 calc R U . . .
C1I C 0.1503(3) 0.59275(10) 0.93665(19) 0.0810(18) Uani 1 1 d D U . . .
C2I C 0.1226(3) 0.60179(9) 0.97105(17) 0.0781(17) Uani 1 1 d D U . . .
H25 H 0.150278 0.598649 0.994991 0.094 Uiso 1 1 calc R U . . .
C3I C 0.0568(3) 0.61487(8) 0.96975(14) 0.0709(16) Uani 1 1 d D U . . .
C4I C 0.0167(4) 0.61938(11) 0.93456(16) 0.0767(17) Uani 1 1 d D U . . .
H26 H -0.028825 0.628416 0.933548 0.092 Uiso 1 1 calc R U . . .
C5I C 0.0421(3) 0.61079(12) 0.90025(18) 0.0748(16) Uani 1 1 d D U . . .
C6I C 0.1085(3) 0.59760(11) 0.90167(19) 0.0772(17) Uani 1 1 d D U . . .
H27 H 0.125843 0.591796 0.878712 0.093 Uiso 1 1 calc R U . . .
C1J C 0.4195(2) 0.66263(19) 0.70599(17) 0.0849(19) Uani 1 1 d D U . . .
C2J C 0.4275(2) 0.62868(19) 0.69256(16) 0.095(2) Uani 1 1 d D U . . .
H28 H 0.411301 0.609334 0.705475 0.114 Uiso 1 1 calc R U . . .
C3J C 0.4590(2) 0.62364(15) 0.66067(17) 0.105(2) Uani 1 1 d D U . . .
C4J C 0.4830(3) 0.65158(17) 0.64145(19) 0.091(2) Uani 1 1 d D U . . .
H29 H 0.504588 0.647536 0.619431 0.109 Uiso 1 1 calc R U . . .
C5J C 0.4756(3) 0.68571(18) 0.65421(18) 0.0812(18) Uani 1 1 d D U . . .
C6J C 0.4434(3) 0.69075(19) 0.68688(17) 0.0806(18) Uani 1 1 d D U . . .
H30 H 0.437845 0.713686 0.696016 0.097 Uiso 1 1 calc R U . . .
C1K C 0.5002(3) 0.71551(19) 0.63311(15) 0.088(2) Uani 1 1 d D U . . .
C2K C 0.5557(3) 0.71274(19) 0.61233(12) 0.097(2) Uani 1 1 d D U . . .
H31 H 0.579907 0.691261 0.612598 0.117 Uiso 1 1 calc R U . . .
C3K C 0.5773(3) 0.74050(19) 0.59105(13) 0.111(3) Uani 1 1 d D U . . .
C4K C 0.5424(3) 0.7713(2) 0.59078(18) 0.108(3) Uani 1 1 d D U . . .
H32 H 0.556793 0.790102 0.576411 0.130 Uiso 1 1 calc R U . . .
C5K C 0.4850(3) 0.77632(19) 0.61122(18) 0.089(2) Uani 1 1 d D U . . .
C6K C 0.4645(4) 0.74793(19) 0.63240(17) 0.091(2) Uani 1 1 d D U . . .
H33 H 0.426513 0.750477 0.646311 0.110 Uiso 1 1 calc R U . . .
C1L C 0.4485(3) 0.80887(18) 0.6109(2) 0.101(2) Uani 1 1 d D U . . .
C2L C 0.4154(2) 0.82408(16) 0.5771(2) 0.106(2) Uani 1 1 d D U . . .
H34 H 0.416909 0.812636 0.553528 0.127 Uiso 1 1 calc R U . . .
C3L C 0.3805(2) 0.85552(17) 0.57775(18) 0.105(2) Uani 1 1 d D U . . .
C4L C 0.3777(3) 0.8723(2) 0.6113(2) 0.103(2) Uani 1 1 d D U . . .
H35 H 0.353699 0.893829 0.611535 0.124 Uiso 1 1 calc R U . . .
C5L C 0.4098(3) 0.85815(17) 0.6454(2) 0.0862(19) Uani 1 1 d D U . . .
C6L C 0.4450(3) 0.82675(18) 0.6454(2) 0.092(2) Uani 1 1 d D U . . .
H36 H 0.466788 0.817213 0.668694 0.111 Uiso 1 1 calc R U . . .
C1M C 0.0228(2) 0.70311(16) 0.61212(17) 0.0816(19) Uani 1 1 d D U . . .
C2M C 0.03230(19) 0.70852(17) 0.57377(16) 0.095(2) Uani 1 1 d D U . . .
H37 H 0.045225 0.730855 0.565676 0.114 Uiso 1 1 calc R U . . .
C3M C 0.0228(2) 0.68113(18) 0.54780(14) 0.104(3) Uani 1 1 d D U . . .
C4M C 0.0040(3) 0.64898(17) 0.56049(18) 0.097(2) Uani 1 1 d D U . . .
H38 H -0.002446 0.630332 0.542775 0.117 Uiso 1 1 calc R U . . .
C5M C -0.0059(3) 0.64261(16) 0.59805(17) 0.0815(19) Uani 1 1 d D U . . .
C6M C 0.0040(2) 0.67072(16) 0.62377(19) 0.0830(19) Uani 1 1 d D U . . .
H39 H -0.002319 0.667246 0.649586 0.100 Uiso 1 1 calc R U . . .
C1N C -0.0293(2) 0.60816(15) 0.61020(18) 0.0832(19) Uani 1 1 d D U . . .
C2N C -0.0672(2) 0.58575(13) 0.58325(17) 0.087(2) Uani 1 1 d D U . . .
H40 H -0.077823 0.593073 0.557535 0.104 Uiso 1 1 calc R U . . .
C3N C -0.0891(2) 0.55305(14) 0.59396(17) 0.099(2) Uani 1 1 d D U . . .
C4N C -0.0735(3) 0.54269(18) 0.63121(19) 0.101(2) Uani 1 1 d D U . . .
H41 H -0.088337 0.520455 0.638550 0.121 Uiso 1 1 calc R U . . .
C5N C -0.0350(3) 0.56477(17) 0.65945(19) 0.089(2) Uani 1 1 d D U . . .
C6N C -0.0142(3) 0.59726(15) 0.64740(18) 0.0798(18) Uani 1 1 d D U . . .
H42 H 0.011218 0.612300 0.665443 0.096 Uiso 1 1 calc R U . . .
C1O C -0.0194(2) 0.55370(15) 0.69898(17) 0.0778(17) Uani 1 1 d D U . . .
C2O C 0.00654(18) 0.52081(14) 0.7089(2) 0.091(2) Uani 1 1 d D U . . .
H43 H 0.014630 0.505152 0.689241 0.110 Uiso 1 1 calc R U . . .
C3O C 0.02100(17) 0.50998(11) 0.74638(18) 0.092(2) Uani 1 1 d D U . . .
C4O C 0.0098(2) 0.53198(14) 0.7751(2) 0.0824(18) Uani 1 1 d D U . . .
H44 H 0.019770 0.524519 0.800807 0.099 Uiso 1 1 calc R U . . .
C5O C -0.0166(3) 0.56592(16) 0.76683(19) 0.0771(17) Uani 1 1 d D U . . .
C6O C -0.0308(2) 0.57638(16) 0.72922(18) 0.0810(18) Uani 1 1 d D U . . .
H45 H -0.048439 0.599092 0.723509 0.097 Uiso 1 1 calc R U . . .
C1P C -0.0152(3) 0.82788(16) 0.64066(12) 0.0776(17) Uani 1 1 d D U . . .
C2P C -0.0845(3) 0.82892(19) 0.62375(10) 0.092(2) Uani 1 1 d D U . . .
H46 H -0.110060 0.807827 0.620700 0.110 Uiso 1 1 calc R U . . .
C3P C -0.1167(2) 0.85962(18) 0.61143(10) 0.090(2) Uani 1 1 d D U . . .
C4P C -0.0796(3) 0.89050(17) 0.61583(14) 0.0826(18) Uani 1 1 d D U . . .
H47 H -0.101476 0.911720 0.607385 0.099 Uiso 1 1 calc R U . . .
C5P C -0.0101(4) 0.89083(16) 0.63257(14) 0.0783(17) Uani 1 1 d D U . . .
C6P C 0.0208(3) 0.85891(15) 0.64478(13) 0.0726(16) Uani 1 1 d D U . . .
H48 H 0.067764 0.858722 0.656168 0.087 Uiso 1 1 calc R U . . .
C1Q C 0.0298(2) 0.92271(15) 0.63601(14) 0.0728(16) Uani 1 1 d D U . . .
C2Q C 0.0196(2) 0.94972(12) 0.60800(13) 0.0807(18) Uani 1 1 d D U . . .
H49 H -0.014050 0.946444 0.586303 0.097 Uiso 1 1 calc R U . . .
C3Q C 0.0576(2) 0.98086(12) 0.61138(13) 0.087(2) Uani 1 1 d D U . . .
C4Q C 0.1059(3) 0.98508(17) 0.64286(15) 0.0789(17) Uani 1 1 d D U . . .
H50 H 0.132281 1.005919 0.645836 0.095 Uiso 1 1 calc R U . . .
C5Q C 0.1171(3) 0.95882(15) 0.67103(16) 0.0755(17) Uani 1 1 d D U . . .
C6Q C 0.0798(3) 0.92846(17) 0.66757(18) 0.0857(19) Uani 1 1 d D U . . .
H51 H 0.088077 0.911152 0.686780 0.103 Uiso 1 1 calc R U . . .
C1R C 0.1782(3) 0.96267(14) 0.70076(15) 0.0848(19) Uani 1 1 d D U . . .
C2R C 0.1855(3) 0.98981(12) 0.72744(12) 0.0852(19) Uani 1 1 d D U . . .
H52 H 0.148894 1.005954 0.728199 0.102 Uiso 1 1 calc R U . . .
C3R C 0.2462(3) 0.99327(11) 0.75284(12) 0.093(2) Uani 1 1 d D U . . .
C4R C 0.2995(4) 0.96985(14) 0.75181(18) 0.097(2) Uani 1 1 d D U . . .
H53 H 0.340788 0.972355 0.769211 0.117 Uiso 1 1 calc R U . . .
C5R C 0.2938(3) 0.94237(16) 0.72543(17) 0.088(2) Uani 1 1 d D U . . .
C6R C 0.2334(4) 0.93838(16) 0.69964(17) 0.092(2) Uani 1 1 d D U . . .
H54 H 0.229072 0.919872 0.681709 0.110 Uiso 1 1 calc R U . . .
C1S C 0.0271(4) 0.83296(16) 0.87950(11) 0.0792(18) Uani 1 1 d D U . . .
C2S C 0.0164(4) 0.86737(16) 0.89075(9) 0.091(2) Uani 1 1 d D U . . .
H55 H 0.054996 0.882667 0.893932 0.110 Uiso 1 1 calc R U . . .
C3S C -0.0469(4) 0.88034(12) 0.89747(8) 0.088(2) Uani 1 1 d D U . . .
C4S C -0.1012(4) 0.85744(15) 0.89255(12) 0.087(2) Uani 1 1 d D U . . .
H56 H -0.145460 0.865460 0.896927 0.104 Uiso 1 1 calc R U . . .
C5S C -0.0945(4) 0.82227(17) 0.88123(13) 0.0828(19) Uani 1 1 d D U . . .
C6S C -0.0286(4) 0.81102(17) 0.87494(12) 0.0831(19) Uani 1 1 d D U . . .
H57 H -0.022550 0.787634 0.867343 0.100 Uiso 1 1 calc R U . . .
C1T C -0.1552(3) 0.79805(14) 0.87831(14) 0.0828(18) Uani 1 1 d D U . . .
C2T C -0.2127(3) 0.80493(14) 0.89827(13) 0.097(2) Uani 1 1 d D U . . .
H58 H -0.211555 0.824618 0.914555 0.117 Uiso 1 1 calc R U . . .
C3T C -0.2708(3) 0.78308(15) 0.89417(13) 0.107(3) Uani 1 1 d D U . . .
C4T C -0.2712(4) 0.75441(19) 0.87011(16) 0.100(2) Uani 1 1 d D U . . .
H59 H -0.310201 0.739359 0.867034 0.121 Uiso 1 1 calc R U . . .
C5T C -0.2159(4) 0.74733(17) 0.85052(17) 0.088(2) Uani 1 1 d D U . . .
C6T C -0.1592(3) 0.76857(15) 0.85446(14) 0.0758(16) Uani 1 1 d D U . . .
H60 H -0.121812 0.763359 0.840861 0.091 Uiso 1 1 calc R U . . .
C1U C -0.2167(3) 0.71456(16) 0.82758(14) 0.090(2) Uani 1 1 d D U . . .
C2U C -0.2771(3) 0.70337(17) 0.80345(12) 0.107(3) Uani 1 1 d D U . . .
H61 H -0.316127 0.718355 0.799644 0.128 Uiso 1 1 calc R U . . .
C3U C -0.2806(3) 0.67171(16) 0.78558(11) 0.094(2) Uani 1 1 d D U . . .
C4U C -0.2242(3) 0.65035(19) 0.79124(15) 0.088(2) Uani 1 1 d D U . . .
H62 H -0.226420 0.628354 0.778890 0.106 Uiso 1 1 calc R U . . .
C5U C -0.1626(3) 0.65970(17) 0.81474(16) 0.0853(19) Uani 1 1 d D U . . .
C6U C -0.1587(4) 0.69218(16) 0.83315(16) 0.0821(18) Uani 1 1 d D U . . .
H63 H -0.117811 0.698986 0.849079 0.099 Uiso 1 1 calc R U . . .
C1V C 0.2823(4) 0.82398(13) 0.92180(18) 0.090(2) Uani 1 1 d D U . . .
C2V C 0.2833(4) 0.80990(11) 0.95844(17) 0.119(3) Uani 1 1 d D U . . .
H64 H 0.244107 0.797616 0.964645 0.142 Uiso 1 1 calc R U . . .
C3V C 0.3405(4) 0.81377(12) 0.98537(15) 0.117(3) Uani 1 1 d D U . . .
C4V C 0.3983(4) 0.83177(15) 0.9765(2) 0.111(3) Uani 1 1 d D U . . .
H65 H 0.437627 0.834346 0.995247 0.133 Uiso 1 1 calc R U . . .
C5V C 0.3989(4) 0.84622(16) 0.9399(2) 0.096(2) Uani 1 1 d D U . . .
C6V C 0.3418(4) 0.84263(16) 0.9123(2) 0.103(3) Uani 1 1 d D U . . .
H66 H 0.341822 0.852274 0.887678 0.123 Uiso 1 1 calc R U . . .
C1W C 0.4594(3) 0.86651(14) 0.9327(2) 0.105(3) Uani 1 1 d D U . . .
C2W C 0.4980(3) 0.88745(12) 0.9601(2) 0.117(3) Uani 1 1 d D U . . .
H67 H 0.485442 0.888866 0.984987 0.140 Uiso 1 1 calc R U . . .
C3W C 0.5554(3) 0.90648(13) 0.9510(2) 0.137(4) Uani 1 1 d D U . . .
C4W C 0.5753(5) 0.90507(19) 0.9149(2) 0.126(3) Uani 1 1 d D U . . .
H68 H 0.614133 0.918119 0.909504 0.151 Uiso 1 1 calc R U . . .
C5W C 0.5378(4) 0.88420(18) 0.8861(3) 0.111(3) Uani 1 1 d D U . . .
C6W C 0.4807(4) 0.86546(18) 0.8959(3) 0.113(3) Uani 1 1 d D U . . .
H69 H 0.455131 0.851378 0.876916 0.136 Uiso 1 1 calc R U . . .
C1X C 0.5570(4) 0.88360(11) 0.8458(3) 0.109(3) Uani 1 1 d D U . . .
C2X C 0.6245(4) 0.87976(10) 0.8376(3) 0.135(4) Uani 1 1 d D U . . .
H70 H 0.661155 0.877589 0.858075 0.162 Uiso 1 1 calc R U . . .
C3X C 0.6398(3) 0.87903(10) 0.8005(3) 0.139(4) Uani 1 1 d D U . . .
C4X C 0.5854(4) 0.88227(14) 0.7708(3) 0.127(3) Uani 1 1 d D U . . .
H71 H 0.594448 0.881850 0.745160 0.153 Uiso 1 1 calc R U . . .
C5X C 0.5167(4) 0.88616(15) 0.7788(3) 0.102(2) Uani 1 1 d D U . . .
C6X C 0.5021(4) 0.88685(12) 0.8162(3) 0.100(2) Uani 1 1 d D U . . .
H72 H 0.455938 0.889465 0.821464 0.120 Uiso 1 1 calc R U . . .
C1G1 C 0.5773(3) 0.62668(19) 0.90913(19) 0.146(4) Uani 1 1 d D U . . .
C2G1 C 0.5832(7) 0.6409(5) 0.9500(3) 0.183(8) Uani 0.74(2) 1 d D U P A 1
H73 H 0.557804 0.625690 0.965413 0.274 Uiso 0.74(2) 1 calc R U P A 1
H74 H 0.632014 0.641722 0.961127 0.274 Uiso 0.74(2) 1 calc R U P A 1
H75 H 0.563637 0.664432 0.949589 0.274 Uiso 0.74(2) 1 calc R U P A 1
C3G1 C 0.6172(6) 0.6506(5) 0.8848(5) 0.210(11) Uani 0.74(2) 1 d D U P A 1
H76 H 0.613336 0.641444 0.858820 0.315 Uiso 0.74(2) 1 calc R U P A 1
H77 H 0.597643 0.674084 0.884333 0.315 Uiso 0.74(2) 1 calc R U P A 1
H78 H 0.666020 0.651374 0.895871 0.315 Uiso 0.74(2) 1 calc R U P A 1
C4G1 C 0.6082(7) 0.5897(3) 0.9096(6) 0.189(8) Uani 0.74(2) 1 d D U P A 1
H79 H 0.604335 0.580678 0.883578 0.284 Uiso 0.74(2) 1 calc R U P A 1
H80 H 0.657025 0.590448 0.920682 0.284 Uiso 0.74(2) 1 calc R U P A 1
H81 H 0.582883 0.574348 0.924999 0.284 Uiso 0.74(2) 1 calc R U P A 1
C2G2 C 0.6206(9) 0.6056(12) 0.8839(10) 0.201(17) Uani 0.26(2) 1 d D U P A 2
H82 H 0.614577 0.615433 0.858130 0.301 Uiso 0.26(2) 1 calc R U P A 2
H83 H 0.669553 0.606727 0.894642 0.301 Uiso 0.26(2) 1 calc R U P A 2
H84 H 0.605265 0.581307 0.882799 0.301 Uiso 0.26(2) 1 calc R U P A 2
C3G2 C 0.6013(13) 0.6650(4) 0.9106(14) 0.191(16) Uani 0.26(2) 1 d D U P A 2
H85 H 0.595177 0.674630 0.884742 0.287 Uiso 0.26(2) 1 calc R U P A 2
H86 H 0.573659 0.678410 0.926498 0.287 Uiso 0.26(2) 1 calc R U P A 2
H87 H 0.650185 0.666176 0.921318 0.287 Uiso 0.26(2) 1 calc R U P A 2
C4G2 C 0.5867(11) 0.6113(12) 0.9496(6) 0.176(16) Uani 0.26(2) 1 d D U P A 2
H88 H 0.571397 0.586977 0.948565 0.264 Uiso 0.26(2) 1 calc R U P A 2
H89 H 0.635602 0.612444 0.960429 0.264 Uiso 0.26(2) 1 calc R U P A 2
H90 H 0.559075 0.624678 0.965609 0.264 Uiso 0.26(2) 1 calc R U P A 2
C1H1 C 0.3322(4) 0.50157(14) 0.97992(17) 0.128(3) Uani 1 1 d D U . . .
C2H1 C 0.3543(8) 0.4741(3) 0.9518(3) 0.145(4) Uani 0.773(13) 1 d D U P B 1
H91 H 0.390897 0.483766 0.938586 0.218 Uiso 0.773(13) 1 calc R U P B 1
H92 H 0.371641 0.453245 0.965992 0.218 Uiso 0.773(13) 1 calc R U P B 1
H93 H 0.314410 0.467861 0.933204 0.218 Uiso 0.773(13) 1 calc R U P B 1
C3H1 C 0.2753(6) 0.4869(3) 1.0008(4) 0.132(4) Uani 0.773(13) 1 d D U P B 1
H94 H 0.291868 0.465660 1.014374 0.198 Uiso 0.773(13) 1 calc R U P B 1
H95 H 0.262930 0.504166 1.019068 0.198 Uiso 0.773(13) 1 calc R U P B 1
H96 H 0.234592 0.481495 0.982385 0.198 Uiso 0.773(13) 1 calc R U P B 1
C4H1 C 0.3972(6) 0.5101(3) 1.0094(4) 0.141(4) Uani 0.773(13) 1 d D U P B 1
H97 H 0.433864 0.519517 0.995991 0.211 Uiso 0.773(13) 1 calc R U P B 1
H98 H 0.384864 0.527303 1.027676 0.211 Uiso 0.773(13) 1 calc R U P B 1
H99 H 0.413656 0.488786 1.022867 0.211 Uiso 0.773(13) 1 calc R U P B 1
C2H2 C 0.311(2) 0.5033(7) 1.0204(5) 0.130(6) Uani 0.227(13) 1 d D U P B 2
H100 H 0.325753 0.482027 1.034340 0.195 Uiso 0.227(13) 1 calc R U P B 2
H101 H 0.332888 0.523516 1.033920 0.195 Uiso 0.227(13) 1 calc R U P B 2
H102 H 0.260517 0.505562 1.018440 0.195 Uiso 0.227(13) 1 calc R U P B 2
C3H2 C 0.4116(6) 0.4978(7) 0.9834(12) 0.136(6) Uani 0.227(13) 1 d D U P B 2
H103 H 0.425847 0.476378 0.997351 0.205 Uiso 0.227(13) 1 calc R U P B 2
H104 H 0.425564 0.496689 0.957940 0.205 Uiso 0.227(13) 1 calc R U P B 2
H105 H 0.433610 0.517842 0.997163 0.205 Uiso 0.227(13) 1 calc R U P B 2
C4H2 C 0.2976(19) 0.4696(3) 0.9589(8) 0.142(6) Uani 0.227(13) 1 d D U P B 2
H106 H 0.312798 0.448401 0.972963 0.213 Uiso 0.227(13) 1 calc R U P B 2
H107 H 0.247256 0.471749 0.957113 0.213 Uiso 0.227(13) 1 calc R U P B 2
H108 H 0.310839 0.468383 0.933243 0.213 Uiso 0.227(13) 1 calc R U P B 2
C1I1 C 0.0272(3) 0.62452(12) 1.00615(15) 0.0858(18) Uani 1 1 d D U . . .
C2I1 C 0.0794(4) 0.6176(2) 1.04171(17) 0.095(2) Uani 1 1 d D U . . .
H109 H 0.058888 0.623992 1.064464 0.142 Uiso 1 1 calc R U . . .
H110 H 0.091511 0.592800 1.042878 0.142 Uiso 1 1 calc R U . . .
H111 H 0.121146 0.631463 1.040539 0.142 Uiso 1 1 calc R U . . .
C3I1 C -0.0403(3) 0.6040(2) 1.0088(2) 0.100(2) Uani 1 1 d D U . . .
H112 H -0.058551 0.610514 1.032204 0.151 Uiso 1 1 calc R U . . .
H113 H -0.074494 0.609636 0.986743 0.151 Uiso 1 1 calc R U . . .
H114 H -0.030518 0.579018 1.009047 0.151 Uiso 1 1 calc R U . . .
C4I1 C 0.0101(5) 0.66422(15) 1.0055(2) 0.114(3) Uani 1 1 d D U . . .
H115 H -0.008917 0.670513 1.028760 0.171 Uiso 1 1 calc R U . . .
H116 H 0.052390 0.677600 1.004048 0.171 Uiso 1 1 calc R U . . .
H117 H -0.023953 0.669478 0.983277 0.171 Uiso 1 1 calc R U . . .
C1J1 C 0.4678(3) 0.58639(15) 0.6460(2) 0.120(3) Uani 1 1 d D U . . .
C2J1 C 0.4468(17) 0.5600(3) 0.6751(6) 0.193(12) Uani 0.45(2) 1 d D U P C 2
H118 H 0.475889 0.563310 0.699616 0.289 Uiso 0.45(2) 1 calc R U P C 2
H119 H 0.398196 0.563540 0.678235 0.289 Uiso 0.45(2) 1 calc R U P C 2
H120 H 0.453002 0.536255 0.665941 0.289 Uiso 0.45(2) 1 calc R U P C 2
C3J1 C 0.5446(7) 0.5808(5) 0.6411(9) 0.151(9) Uani 0.45(2) 1 d D U P C 2
H121 H 0.573552 0.584049 0.665660 0.227 Uiso 0.45(2) 1 calc R U P C 2
H122 H 0.550823 0.557102 0.631856 0.227 Uiso 0.45(2) 1 calc R U P C 2
H123 H 0.557993 0.597619 0.622686 0.227 Uiso 0.45(2) 1 calc R U P C 2
C4J1 C 0.4223(14) 0.5812(5) 0.6074(5) 0.164(11) Uani 0.45(2) 1 d D U P C 2
H124 H 0.428197 0.557511 0.598243 0.246 Uiso 0.45(2) 1 calc R U P C 2
H125 H 0.373664 0.585007 0.610416 0.246 Uiso 0.45(2) 1 calc R U P C 2
H126 H 0.435945 0.597958 0.588906 0.246 Uiso 0.45(2) 1 calc R U P C 2
C2J2 C 0.5058(12) 0.5876(4) 0.6108(5) 0.142(8) Uani 0.55(2) 1 d D U P C 1
H127 H 0.478881 0.601507 0.590811 0.213 Uiso 0.55(2) 1 calc R U P C 1
H128 H 0.551438 0.598175 0.617663 0.213 Uiso 0.55(2) 1 calc R U P C 1
H129 H 0.511157 0.563900 0.601404 0.213 Uiso 0.55(2) 1 calc R U P C 1
C3J2 C 0.3951(6) 0.5703(4) 0.6351(7) 0.152(8) Uani 0.55(2) 1 d D U P C 1
H130 H 0.371058 0.569554 0.657604 0.227 Uiso 0.55(2) 1 calc R U P C 1
H131 H 0.368497 0.584494 0.615319 0.227 Uiso 0.55(2) 1 calc R U P C 1
H132 H 0.399690 0.546596 0.625498 0.227 Uiso 0.55(2) 1 calc R U P C 1
C4J2 C 0.5091(12) 0.5647(3) 0.6777(4) 0.149(9) Uani 0.55(2) 1 d D U P C 1
H133 H 0.484245 0.564134 0.699933 0.224 Uiso 0.55(2) 1 calc R U P C 1
H134 H 0.514477 0.540884 0.668594 0.224 Uiso 0.55(2) 1 calc R U P C 1
H135 H 0.554757 0.575159 0.684854 0.224 Uiso 0.55(2) 1 calc R U P C 1
C1K1 C 0.6387(4) 0.7354(2) 0.56900(19) 0.147(4) Uani 1 1 d D U . . .
C2K1 C 0.7064(4) 0.7315(3) 0.5973(3) 0.167(4) Uani 1 1 d D U . . .
H136 H 0.745583 0.728265 0.583104 0.251 Uiso 1 1 calc R U . . .
H137 H 0.713792 0.752485 0.613073 0.251 Uiso 1 1 calc R U . . .
H138 H 0.702571 0.711238 0.613718 0.251 Uiso 1 1 calc R U . . .
C3K1 C 0.6282(5) 0.7027(2) 0.5441(3) 0.147(4) Uani 1 1 d D U . . .
H139 H 0.667850 0.699743 0.530156 0.220 Uiso 1 1 calc R U . . .
H140 H 0.624329 0.682306 0.560291 0.220 Uiso 1 1 calc R U . . .
H141 H 0.585861 0.705105 0.526000 0.220 Uiso 1 1 calc R U . . .
C4K1 C 0.6459(7) 0.7675(2) 0.5436(3) 0.159(4) Uani 1 1 d D U . . .
H142 H 0.685226 0.764130 0.529549 0.238 Uiso 1 1 calc R U . . .
H143 H 0.603478 0.770296 0.525600 0.238 Uiso 1 1 calc R U . . .
H144 H 0.653460 0.788303 0.559567 0.238 Uiso 1 1 calc R U . . .
C1L1 C 0.3450(3) 0.8710(2) 0.5399(2) 0.143(3) Uani 1 1 d D U . . .
C2L1 C 0.2960(6) 0.8439(3) 0.5186(3) 0.167(4) Uani 1 1 d D U . . .
H145 H 0.260547 0.837306 0.534320 0.250 Uiso 1 1 calc R U . . .
H146 H 0.273745 0.853830 0.494526 0.250 Uiso 1 1 calc R U . . .
H147 H 0.322494 0.823182 0.513265 0.250 Uiso 1 1 calc R U . . .
C3L1 C 0.4010(5) 0.8815(4) 0.5152(3) 0.199(7) Uani 1 1 d D U . . .
H148 H 0.431967 0.898699 0.528889 0.298 Uiso 1 1 calc R U . . .
H149 H 0.427597 0.860824 0.509936 0.298 Uiso 1 1 calc R U . . .
H150 H 0.378848 0.891472 0.491197 0.298 Uiso 1 1 calc R U . . .
C4L1 C 0.3019(5) 0.9034(2) 0.5474(3) 0.150(4) Uani 1 1 d D U . . .
H151 H 0.266350 0.896755 0.563090 0.225 Uiso 1 1 calc R U . . .
H152 H 0.332289 0.921034 0.560852 0.225 Uiso 1 1 calc R U . . .
H153 H 0.279754 0.912927 0.523166 0.225 Uiso 1 1 calc R U . . .
C1M1 C 0.0325(3) 0.6858(2) 0.50621(17) 0.178(4) Uani 1 1 d D U . . .
C2M1 C -0.0368(6) 0.6785(4) 0.4807(3) 0.213(6) Uani 1 1 d D U . . .
H154 H -0.030700 0.681443 0.453883 0.320 Uiso 1 1 calc R U . . .
H155 H -0.051533 0.654540 0.484836 0.320 Uiso 1 1 calc R U . . .
H156 H -0.072094 0.694735 0.487092 0.320 Uiso 1 1 calc R U . . .
C3M1 C 0.0856(6) 0.6582(3) 0.4954(3) 0.200(5) Uani 1 1 d D U . . .
H157 H 0.091972 0.661103 0.468686 0.300 Uiso 1 1 calc R U . . .
H158 H 0.130022 0.661355 0.511611 0.300 Uiso 1 1 calc R U . . .
H159 H 0.067995 0.634712 0.499251 0.300 Uiso 1 1 calc R U . . .
C4M1 C 0.0587(7) 0.7221(2) 0.4983(3) 0.187(5) Uani 1 1 d D U . . .
H160 H 0.064278 0.724060 0.471334 0.281 Uiso 1 1 calc R U . . .
H161 H 0.025298 0.739541 0.504499 0.281 Uiso 1 1 calc R U . . .
H162 H 0.103373 0.726133 0.513975 0.281 Uiso 1 1 calc R U . . .
C1N1 C -0.1301(3) 0.52940(15) 0.56397(17) 0.128(3) Uani 1 1 d D U . . .
C2N1 C -0.1343(10) 0.5462(4) 0.5239(2) 0.137(5) Uani 0.469(12) 1 d D U P D 2
H163 H -0.154992 0.569412 0.524299 0.206 Uiso 0.469(12) 1 calc R U P D 2
H164 H -0.087680 0.548163 0.516738 0.206 Uiso 0.469(12) 1 calc R U P D 2
H165 H -0.162867 0.531615 0.505238 0.206 Uiso 0.469(12) 1 calc R U P D 2
C3N1 C -0.0980(9) 0.4933(3) 0.5636(5) 0.139(5) Uani 0.469(12) 1 d D U P D 2
H166 H -0.125331 0.478917 0.544239 0.208 Uiso 0.469(12) 1 calc R U P D 2
H167 H -0.050562 0.495240 0.557701 0.208 Uiso 0.469(12) 1 calc R U P D 2
H168 H -0.097481 0.482418 0.588649 0.208 Uiso 0.469(12) 1 calc R U P D 2
C4N1 C -0.2056(5) 0.5265(5) 0.5733(4) 0.128(4) Uani 0.469(12) 1 d D U P D 2
H169 H -0.226078 0.549760 0.573517 0.192 Uiso 0.469(12) 1 calc R U P D 2
H170 H -0.233068 0.512164 0.553946 0.192 Uiso 0.469(12) 1 calc R U P D 2
H171 H -0.205269 0.515653 0.598364 0.192 Uiso 0.469(12) 1 calc R U P D 2
C2N2 C -0.1428(9) 0.4935(3) 0.5826(4) 0.127(5) Uani 0.531(12) 1 d D U P D 1
H172 H -0.098237 0.482663 0.591966 0.190 Uiso 0.531(12) 1 calc R U P D 1
H173 H -0.169176 0.497022 0.603900 0.190 Uiso 0.531(12) 1 calc R U P D 1
H174 H -0.168876 0.478267 0.563637 0.190 Uiso 0.531(12) 1 calc R U P D 1
C3N2 C -0.0875(8) 0.5227(4) 0.5312(3) 0.128(4) Uani 0.531(12) 1 d D U P D 1
H175 H -0.043111 0.512122 0.541388 0.192 Uiso 0.531(12) 1 calc R U P D 1
H176 H -0.113018 0.506854 0.512669 0.192 Uiso 0.531(12) 1 calc R U P D 1
H177 H -0.079311 0.544755 0.518749 0.192 Uiso 0.531(12) 1 calc R U P D 1
C4N2 C -0.2000(6) 0.5459(4) 0.5496(5) 0.149(5) Uani 0.531(12) 1 d D U P D 1
H178 H -0.225694 0.530621 0.530492 0.223 Uiso 0.531(12) 1 calc R U P D 1
H179 H -0.226398 0.549030 0.570910 0.223 Uiso 0.531(12) 1 calc R U P D 1
H180 H -0.192667 0.568524 0.538068 0.223 Uiso 0.531(12) 1 calc R U P D 1
C1O1 C 0.0496(3) 0.47301(13) 0.75459(16) 0.099(2) Uani 1 1 d D U . . .
C2O1 C -0.0091(8) 0.4469(2) 0.7417(8) 0.104(4) Uani 0.67(6) 1 d D U P E 1
H181 H -0.047773 0.450994 0.756038 0.155 Uiso 0.67(6) 1 calc R U P E 1
H182 H -0.024794 0.449951 0.714436 0.155 Uiso 0.67(6) 1 calc R U P E 1
H183 H 0.008111 0.423076 0.746345 0.155 Uiso 0.67(6) 1 calc R U P E 1
C3O1 C 0.0732(13) 0.4685(4) 0.7976(2) 0.095(4) Uani 0.67(6) 1 d D U P E 1
H184 H 0.033892 0.472445 0.811511 0.142 Uiso 0.67(6) 1 calc R U P E 1
H185 H 0.090813 0.444798 0.802527 0.142 Uiso 0.67(6) 1 calc R U P E 1
H186 H 0.109852 0.485292 0.805948 0.142 Uiso 0.67(6) 1 calc R U P E 1
C4O1 C 0.1106(11) 0.4669(4) 0.7323(7) 0.105(4) Uani 0.67(6) 1 d D U P E 1
H187 H 0.128834 0.443341 0.737533 0.158 Uiso 0.67(6) 1 calc R U P E 1
H188 H 0.094844 0.469381 0.705033 0.158 Uiso 0.67(6) 1 calc R U P E 1
H189 H 0.146963 0.483964 0.740236 0.158 Uiso 0.67(6) 1 calc R U P E 1
C2O2 C 0.0030(17) 0.4467(3) 0.7303(12) 0.100(6) Uani 0.33(6) 1 d D U P E 2
H190 H 0.020989 0.423120 0.735472 0.150 Uiso 0.33(6) 1 calc R U P E 2
H191 H -0.044150 0.448158 0.736821 0.150 Uiso 0.33(6) 1 calc R U P E 2
H192 H 0.002489 0.452118 0.703303 0.150 Uiso 0.33(6) 1 calc R U P E 2
C3O2 C 0.051(3) 0.4644(7) 0.7971(4) 0.101(6) Uani 0.33(6) 1 d D U P E 2
H193 H 0.069292 0.440861 0.802110 0.152 Uiso 0.33(6) 1 calc R U P E 2
H194 H 0.080734 0.481178 0.812436 0.152 Uiso 0.33(6) 1 calc R U P E 2
H195 H 0.004041 0.465751 0.803789 0.152 Uiso 0.33(6) 1 calc R U P E 2
C4O2 C 0.1237(11) 0.4713(6) 0.7441(14) 0.099(6) Uani 0.33(6) 1 d D U P E 2
H196 H 0.142440 0.447811 0.749255 0.148 Uiso 0.33(6) 1 calc R U P E 2
H197 H 0.122775 0.476674 0.717064 0.148 Uiso 0.33(6) 1 calc R U P E 2
H198 H 0.153016 0.488204 0.759435 0.148 Uiso 0.33(6) 1 calc R U P E 2
C1P1 C -0.1925(3) 0.85920(19) 0.59313(16) 0.121(2) Uani 1 1 d D U . . .
C2P1 C -0.2386(5) 0.8433(4) 0.6200(3) 0.135(4) Uani 0.702(10) 1 d D U P F 1
H199 H -0.221008 0.820142 0.628073 0.203 Uiso 0.702(10) 1 calc R U P F 1
H200 H -0.238312 0.858221 0.642437 0.203 Uiso 0.702(10) 1 calc R U P F 1
H201 H -0.285916 0.841161 0.606912 0.203 Uiso 0.702(10) 1 calc R U P F 1
C3P1 C -0.1977(5) 0.8353(3) 0.5565(3) 0.119(3) Uani 0.702(10) 1 d D U P F 1
H202 H -0.168567 0.844950 0.538635 0.178 Uiso 0.702(10) 1 calc R U P F 1
H203 H -0.181938 0.811745 0.563876 0.178 Uiso 0.702(10) 1 calc R U P F 1
H204 H -0.245838 0.834406 0.544257 0.178 Uiso 0.702(10) 1 calc R U P F 1
C4P1 C -0.2171(5) 0.8955(2) 0.5794(4) 0.122(4) Uani 0.702(10) 1 d D U P F 1
H205 H -0.186167 0.904686 0.562291 0.184 Uiso 0.702(10) 1 calc R U P F 1
H206 H -0.264219 0.893930 0.565871 0.184 Uiso 0.702(10) 1 calc R U P F 1
H207 H -0.216615 0.910991 0.601396 0.184 Uiso 0.702(10) 1 calc R U P F 1
C2P2 C -0.2352(8) 0.8830(6) 0.6168(6) 0.135(5) Uani 0.298(10) 1 d D U P F 2
H208 H -0.216673 0.906727 0.617376 0.203 Uiso 0.298(10) 1 calc R U P F 2
H209 H -0.283712 0.883235 0.605096 0.203 Uiso 0.298(10) 1 calc R U P F 2
H210 H -0.232206 0.874029 0.642846 0.203 Uiso 0.298(10) 1 calc R U P F 2
C3P2 C -0.1983(9) 0.8736(7) 0.5523(4) 0.125(5) Uani 0.298(10) 1 d D U P F 2
H211 H -0.179211 0.897246 0.552904 0.188 Uiso 0.298(10) 1 calc R U P F 2
H212 H -0.172290 0.858622 0.536959 0.188 Uiso 0.298(10) 1 calc R U P F 2
H213 H -0.246985 0.874180 0.541011 0.188 Uiso 0.298(10) 1 calc R U P F 2
C4P2 C -0.2222(9) 0.8222(4) 0.5925(8) 0.121(5) Uani 0.298(10) 1 d D U P F 2
H214 H -0.270666 0.822582 0.580745 0.182 Uiso 0.298(10) 1 calc R U P F 2
H215 H -0.195557 0.806981 0.577822 0.182 Uiso 0.298(10) 1 calc R U P F 2
H216 H -0.219491 0.813450 0.618641 0.182 Uiso 0.298(10) 1 calc R U P F 2
C1Q1 C 0.0439(3) 1.00841(14) 0.58037(15) 0.101(2) Uani 1 1 d D U . . .
C2Q1 C -0.0314(3) 1.01803(19) 0.5705(2) 0.112(3) Uani 1 1 d D U . . .
H217 H -0.036294 1.035777 0.550446 0.168 Uiso 1 1 calc R U . . .
H218 H -0.058058 0.997316 0.561432 0.168 Uiso 1 1 calc R U . . .
H219 H -0.048855 1.027223 0.593124 0.168 Uiso 1 1 calc R U . . .
C3Q1 C 0.0886(4) 1.04123(16) 0.5902(2) 0.104(2) Uani 1 1 d D U . . .
H220 H 0.137221 1.034434 0.596516 0.155 Uiso 1 1 calc R U . . .
H221 H 0.083685 1.056975 0.568251 0.155 Uiso 1 1 calc R U . . .
H222 H 0.073297 1.053087 0.612033 0.155 Uiso 1 1 calc R U . . .
C4Q1 C 0.0708(5) 0.99230(19) 0.54390(17) 0.110(3) Uani 1 1 d D U . . .
H223 H 0.119679 0.985993 0.550115 0.165 Uiso 1 1 calc R U . . .
H224 H 0.043744 0.971472 0.535776 0.165 Uiso 1 1 calc R U . . .
H225 H 0.065563 1.009474 0.523282 0.165 Uiso 1 1 calc R U . . .
C1R1 C 0.2527(3) 1.02311(14) 0.78159(17) 0.113(2) Uani 1 1 d D U . . .
C2R1 C 0.2165(5) 1.05616(16) 0.7641(3) 0.123(3) Uani 1 1 d D U . . .
H226 H 0.221352 1.074905 0.782978 0.185 Uiso 1 1 calc R U . . .
H227 H 0.237871 1.063300 0.741834 0.185 Uiso 1 1 calc R U . . .
H228 H 0.167358 1.051280 0.756242 0.185 Uiso 1 1 calc R U . . .
C3R1 C 0.3283(3) 1.0313(2) 0.7967(3) 0.129(3) Uani 1 1 d D U . . .
H229 H 0.330106 1.050560 0.814952 0.194 Uiso 1 1 calc R U . . .
H230 H 0.350272 1.010713 0.809264 0.194 Uiso 1 1 calc R U . . .
H231 H 0.352744 1.038043 0.775429 0.194 Uiso 1 1 calc R U . . .
C4R1 C 0.2134(5) 1.0126(2) 0.8154(2) 0.134(3) Uani 1 1 d D U . . .
H232 H 0.217042 1.031468 0.834163 0.201 Uiso 1 1 calc R U . . .
H233 H 0.164630 1.008383 0.805853 0.201 Uiso 1 1 calc R U . . .
H234 H 0.234000 0.991382 0.827385 0.201 Uiso 1 1 calc R U . . .
C1S1 C -0.0537(3) 0.91834(13) 0.90969(13) 0.104(2) Uani 1 1 d D U . . .
C2S1 C -0.0078(13) 0.9241(4) 0.9484(5) 0.092(4) Uani 0.61(7) 1 d D U P G 1
H235 H 0.040178 0.918160 0.945947 0.139 Uiso 0.61(7) 1 calc R U P G 1
H236 H -0.010401 0.948605 0.955851 0.139 Uiso 0.61(7) 1 calc R U P G 1
H237 H -0.024242 0.909317 0.967761 0.139 Uiso 0.61(7) 1 calc R U P G 1
C3S1 C -0.1287(5) 0.9276(4) 0.9133(10) 0.107(4) Uani 0.61(7) 1 d D U P G 1
H238 H -0.131249 0.951986 0.921085 0.161 Uiso 0.61(7) 1 calc R U P G 1
H239 H -0.157407 0.924237 0.888642 0.161 Uiso 0.61(7) 1 calc R U P G 1
H240 H -0.145412 0.912558 0.932355 0.161 Uiso 0.61(7) 1 calc R U P G 1
C4S1 C -0.0266(18) 0.9424(3) 0.8796(6) 0.114(5) Uani 0.61(7) 1 d D U P G 1
H241 H 0.021519 0.936322 0.877409 0.171 Uiso 0.61(7) 1 calc R U P G 1
H242 H -0.055110 0.939187 0.854894 0.171 Uiso 0.61(7) 1 calc R U P G 1
H243 H -0.028962 0.966705 0.887583 0.171 Uiso 0.61(7) 1 calc R U P G 1
C2S2 C -0.052(3) 0.9423(3) 0.8746(5) 0.109(6) Uani 0.39(7) 1 d D U P G 2
H244 H -0.056786 0.966637 0.882281 0.163 Uiso 0.39(7) 1 calc R U P G 2
H245 H -0.008629 0.939157 0.864443 0.163 Uiso 0.39(7) 1 calc R U P G 2
H246 H -0.090984 0.936301 0.855047 0.163 Uiso 0.39(7) 1 calc R U P G 2
C3S2 C -0.1224(12) 0.9236(5) 0.9259(12) 0.101(5) Uani 0.39(7) 1 d D U P G 2
H247 H -0.126220 0.947945 0.933617 0.152 Uiso 0.39(7) 1 calc R U P G 2
H248 H -0.161165 0.917792 0.906375 0.152 Uiso 0.39(7) 1 calc R U P G 2
H249 H -0.123310 0.908437 0.948041 0.152 Uiso 0.39(7) 1 calc R U P G 2
C4S2 C 0.0072(14) 0.9278(6) 0.9405(10) 0.100(6) Uani 0.39(7) 1 d D U P G 2
H250 H 0.002702 0.952093 0.948238 0.150 Uiso 0.39(7) 1 calc R U P G 2
H251 H 0.006649 0.912558 0.962576 0.150 Uiso 0.39(7) 1 calc R U P G 2
H252 H 0.050885 0.924796 0.930147 0.150 Uiso 0.39(7) 1 calc R U P G 2
C1T1 C -0.3321(4) 0.79012(18) 0.91518(18) 0.134(3) Uani 1 1 d D U . . .
C2T1 C -0.3234(5) 0.82411(19) 0.9381(3) 0.125(3) Uani 1 1 d D U . . .
H253 H -0.363869 0.827714 0.951222 0.188 Uiso 1 1 calc R U . . .
H254 H -0.281725 0.822664 0.956900 0.188 Uiso 1 1 calc R U . . .
H255 H -0.318996 0.843656 0.920846 0.188 Uiso 1 1 calc R U . . .
C3T1 C -0.3400(6) 0.7597(2) 0.9437(3) 0.141(3) Uani 1 1 d D U . . .
H256 H -0.379556 0.764339 0.957243 0.212 Uiso 1 1 calc R U . . .
H257 H -0.347411 0.737756 0.929667 0.212 Uiso 1 1 calc R U . . .
H258 H -0.297806 0.757956 0.962128 0.212 Uiso 1 1 calc R U . . .
C4T1 C -0.3998(4) 0.7916(3) 0.8865(3) 0.139(3) Uani 1 1 d D U . . .
H259 H -0.439045 0.796159 0.900310 0.208 Uiso 1 1 calc R U . . .
H260 H -0.396261 0.810280 0.868062 0.208 Uiso 1 1 calc R U . . .
H261 H -0.406642 0.769308 0.873120 0.208 Uiso 1 1 calc R U . . .
C1U1 C -0.3463(3) 0.65992(18) 0.75954(16) 0.118(2) Uani 1 1 d D U . . .
C2U1 C -0.4049(4) 0.6864(3) 0.7621(3) 0.125(3) Uani 0.851(11) 1 d D U P H 1
H262 H -0.413922 0.688098 0.788589 0.188 Uiso 0.851(11) 1 calc R U P H 1
H263 H -0.391080 0.709225 0.753469 0.188 Uiso 0.851(11) 1 calc R U P H 1
H264 H -0.446921 0.678629 0.746024 0.188 Uiso 0.851(11) 1 calc R U P H 1
C3U1 C -0.3701(5) 0.6242(2) 0.7729(3) 0.137(4) Uani 0.851(11) 1 d D U P H 1
H265 H -0.379985 0.626084 0.799198 0.205 Uiso 0.851(11) 1 calc R U P H 1
H266 H -0.411933 0.616848 0.756397 0.205 Uiso 0.851(11) 1 calc R U P H 1
H267 H -0.333383 0.606993 0.771675 0.205 Uiso 0.851(11) 1 calc R U P H 1
C4U1 C -0.3309(5) 0.6566(3) 0.7183(2) 0.125(3) Uani 0.851(11) 1 d D U P H 1
H268 H -0.372777 0.649138 0.701889 0.188 Uiso 0.851(11) 1 calc R U P H 1
H269 H -0.315915 0.679239 0.709566 0.188 Uiso 0.851(11) 1 calc R U P H 1
H270 H -0.294153 0.639431 0.717167 0.188 Uiso 0.851(11) 1 calc R U P H 1
C2U2 C -0.3320(13) 0.6259(7) 0.7391(11) 0.125(6) Uani 0.149(11) 1 d D U P H 2
H271 H -0.294461 0.629628 0.723778 0.187 Uiso 0.149(11) 1 calc R U P H 2
H272 H -0.318596 0.607642 0.757955 0.187 Uiso 0.149(11) 1 calc R U P H 2
H273 H -0.373869 0.618696 0.722428 0.187 Uiso 0.149(11) 1 calc R U P H 2
C3U2 C -0.3674(17) 0.6887(7) 0.7297(9) 0.126(6) Uani 0.149(11) 1 d D U P H 2
H274 H -0.376525 0.710342 0.742762 0.189 Uiso 0.149(11) 1 calc R U P H 2
H275 H -0.329884 0.692421 0.714451 0.189 Uiso 0.149(11) 1 calc R U P H 2
H276 H -0.409293 0.681490 0.713099 0.189 Uiso 0.149(11) 1 calc R U P H 2
C4U2 C -0.4053(9) 0.6540(13) 0.7836(6) 0.129(6) Uani 0.149(11) 1 d D U P H 2
H277 H -0.414430 0.675651 0.796607 0.194 Uiso 0.149(11) 1 calc R U P H 2
H278 H -0.447170 0.646809 0.766924 0.194 Uiso 0.149(11) 1 calc R U P H 2
H279 H -0.391897 0.635755 0.802451 0.194 Uiso 0.149(11) 1 calc R U P H 2
C1V1 C 0.3418(5) 0.79839(17) 1.02551(17) 0.160(4) Uani 1 1 d D U . . .
C2V1 C 0.3717(6) 0.8241(3) 1.0562(2) 0.151(4) Uani 1 1 d D U . . .
H280 H 0.371756 0.813551 1.081349 0.227 Uiso 1 1 calc R U . . .
H281 H 0.419170 0.830071 1.052551 0.227 Uiso 1 1 calc R U . . .
H282 H 0.343379 0.845277 1.054410 0.227 Uiso 1 1 calc R U . . .
C3V1 C 0.3881(8) 0.7652(3) 1.0289(4) 0.253(9) Uani 1 1 d D U . . .
H283 H 0.369666 0.748313 1.009390 0.380 Uiso 1 1 calc R U . . .
H284 H 0.435400 0.771509 1.025290 0.380 Uiso 1 1 calc R U . . .
H285 H 0.388362 0.754821 1.054178 0.380 Uiso 1 1 calc R U . . .
C4V1 C 0.2677(6) 0.7877(4) 1.0318(3) 0.207(6) Uani 1 1 d D U . . .
H286 H 0.248950 0.771219 1.011961 0.311 Uiso 1 1 calc R U . . .
H287 H 0.269099 0.776766 1.056821 0.311 Uiso 1 1 calc R U . . .
H288 H 0.238205 0.808445 1.030529 0.311 Uiso 1 1 calc R U . . .
C1W1 C 0.5954(5) 0.92888(19) 0.9822(3) 0.272(8) Uani 1 1 d D U . . .
C2W1 C 0.5437(8) 0.9522(5) 1.0003(5) 0.308(9) Uani 1 1 d D U . . .
H289 H 0.569001 0.966627 1.020314 0.461 Uiso 1 1 calc R U . . .
H290 H 0.518804 0.967213 0.980676 0.461 Uiso 1 1 calc R U . . .
H291 H 0.510529 0.937459 1.011304 0.461 Uiso 1 1 calc R U . . .
C3W1 C 0.6339(10) 0.9055(3) 1.0134(4) 0.295(9) Uani 1 1 d D U . . .
H292 H 0.659407 0.920037 1.033284 0.443 Uiso 1 1 calc R U . . .
H293 H 0.600434 0.891077 1.024602 0.443 Uiso 1 1 calc R U . . .
H294 H 0.666379 0.890424 1.002306 0.443 Uiso 1 1 calc R U . . .
C4W1 C 0.6477(9) 0.9524(4) 0.9654(4) 0.296(9) Uani 1 1 d D U . . .
H295 H 0.672899 0.966544 0.985704 0.443 Uiso 1 1 calc R U . . .
H296 H 0.680449 0.937871 0.953804 0.443 Uiso 1 1 calc R U . . .
H297 H 0.622941 0.967652 0.945999 0.443 Uiso 1 1 calc R U . . .
C1X1 C 0.7135(4) 0.87485(18) 0.7920(2) 0.182(5) Uani 1 1 d D U . . .
C2X1 C 0.7659(5) 0.8969(4) 0.8183(4) 0.237(8) Uani 1 1 d D U . . .
H298 H 0.812427 0.893190 0.811504 0.356 Uiso 1 1 calc R U . . .
H299 H 0.753717 0.921570 0.815228 0.356 Uiso 1 1 calc R U . . .
H300 H 0.765081 0.889945 0.844784 0.356 Uiso 1 1 calc R U . . .
C3X1 C 0.7358(6) 0.8357(3) 0.7980(4) 0.190(5) Uani 1 1 d D U . . .
H301 H 0.783304 0.832866 0.792481 0.286 Uiso 1 1 calc R U . . .
H302 H 0.733175 0.828955 0.824362 0.286 Uiso 1 1 calc R U . . .
H303 H 0.704712 0.820975 0.780749 0.286 Uiso 1 1 calc R U . . .
C4X1 C 0.7183(6) 0.8847(4) 0.7501(3) 0.235(10) Uani 1 1 d D U . . .
H304 H 0.766082 0.881900 0.745049 0.353 Uiso 1 1 calc R U . . .
H305 H 0.687837 0.869534 0.733117 0.353 Uiso 1 1 calc R U . . .
H306 H 0.704014 0.909008 0.745718 0.353 Uiso 1 1 calc R U . . .
C1AS C -0.3737(7) 0.7793(4) 0.6879(4) 0.182(4) Uani 1 1 d D U . . .
H307 H -0.395316 0.764031 0.666652 0.218 Uiso 1 1 calc R U . . .
Cl1A Cl -0.4288(2) 0.78051(10) 0.72340(12) 0.1628(12) Uani 1 1 d D U . . .
Cl2A Cl -0.3669(2) 0.82140(15) 0.67026(16) 0.2039(17) Uani 1 1 d D U . . .
Cl3A Cl -0.2949(3) 0.76193(19) 0.7059(2) 0.256(3) Uani 1 1 d D U . . .
C1CS C 0.4167(6) 0.9579(3) 0.8856(4) 0.152(3) Uani 1 1 d D U . . .
H309 H 0.439246 0.941756 0.905714 0.182 Uiso 1 1 calc R U . . .
Cl1C Cl 0.35153(18) 0.93505(7) 0.85754(9) 0.1425(10) Uani 1 1 d D U . . .
Cl2C Cl 0.4781(2) 0.97145(8) 0.85860(13) 0.1656(12) Uani 1 1 d D U . . .
Cl3C Cl 0.3830(3) 0.99379(10) 0.90833(11) 0.1791(14) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0058 0.0028 '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 0.2092 0.2541 '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
_geom_angle_publ_flag
C2A C1A C6A 118.9(5) . . ?
C2A C1A C1D 119.4(5) . . ?
C6A C1A C1D 121.7(5) . . ?
C1A C2A C3A 120.3(5) . . ?
C2A C3A C4A 120.5(5) . . ?
C2A C3A C1E 120.2(4) . . ?
C4A C3A C1E 119.3(5) . . ?
C5A C4A C3A 119.0(6) . . ?
C6A C5A C4A 120.2(6) . . ?
C6A C5A C1F 120.1(5) . . ?
C4A C5A C1F 119.6(6) . . ?
C5A C6A C1A 121.1(6) . . ?
C6B C1B C2B 117.6(5) . . ?
C6B C1B C5O 121.1(5) . . ?
C2B C1B C5O 121.2(5) . . ?
C3B C2B C1B 121.0(5) . . ?
C2B C3B C4B 119.7(5) . . ?
C2B C3B C5U 120.2(5) . . ?
C4B C3B C5U 120.0(5) . . ?
C3B C4B C5B 121.2(6) . . ?
C6B C5B C4B 117.4(5) . . ?
C6B C5B C5I 120.7(6) . . ?
C4B C5B C5I 121.9(6) . . ?
C5B C6B C1B 123.1(6) . . ?
C6C C1C C2C 118.4(7) . . ?
C6C C1C C5L 120.1(6) . . ?
C2C C1C C5L 121.5(6) . . ?
C1C C2C C3C 124.0(6) . . ?
C2C C3C C4C 115.8(6) . . ?
C2C C3C C5R 121.3(6) . . ?
C4C C3C C5R 122.8(7) . . ?
C5C C4C C3C 121.8(7) . . ?
C4C C5C C6C 120.3(7) . . ?
C4C C5C C5X 119.6(8) . . ?
C6C C5C C5X 120.1(7) . . ?
C1C C6C C5C 119.8(7) . . ?
C2D C1D C6D 117.4(5) . . ?
C2D C1D C1A 123.4(5) . . ?
C6D C1D C1A 119.2(5) . . ?
C3D C2D C1D 123.6(6) . . ?
C2D C3D C4D 118.3(6) . . ?
C2D C3D C1J 120.5(6) . . ?
C4D C3D C1J 121.1(6) . . ?
C5D C4D C3D 120.8(6) . . ?
C4D C5D C6D 119.9(6) . . ?
C4D C5D C1G 120.3(6) . . ?
C6D C5D C1G 119.7(6) . . ?
C5D C6D C1D 119.9(6) . . ?
C6E C1E C2E 117.9(5) . . ?
C6E C1E C3A 122.4(5) . . ?
C2E C1E C3A 119.6(5) . . ?
C3E C2E C1E 120.8(5) . . ?
C4E C3E C2E 120.8(5) . . ?
C4E C3E C1M 118.5(5) . . ?
C2E C3E C1M 120.5(5) . . ?
C3E C4E C5E 120.6(6) . . ?
C6E C5E C4E 117.5(6) . . ?
C6E C5E C1P 122.7(5) . . ?
C4E C5E C1P 119.8(5) . . ?
C1E C6E C5E 122.3(5) . . ?
C6F C1F C2F 118.5(6) . . ?
C6F C1F C5A 121.3(5) . . ?
C2F C1F C5A 120.1(6) . . ?
C3F C2F C1F 120.5(6) . . ?
C2F C3F C4F 119.8(6) . . ?
C2F C3F C1V 119.3(6) . . ?
C4F C3F C1V 120.6(5) . . ?
C3F C4F C5F 121.7(7) . . ?
C6F C5F C4F 116.5(7) . . ?
C6F C5F C1S 121.6(6) . . ?
C4F C5F C1S 121.9(6) . . ?
C1F C6F C5F 123.0(6) . . ?
C6G C1G C2G 116.7(6) . . ?
C6G C1G C5D 121.4(6) . . ?
C2G C1G C5D 121.9(6) . . ?
C3G C2G C1G 121.2(6) . . ?
C4G C3G C2G 119.4(5) . . ?
C4G C3G C1G1 119.8(5) . . ?
C2G C3G C1G1 120.8(5) . . ?
C3G C4G C5G 122.8(7) . . ?
C6G C5G C4G 115.2(7) . . ?
C6G C5G C1H 123.1(6) . . ?
C4G C5G C1H 121.6(6) . . ?
C1G C6G C5G 124.7(7) . . ?
C6H C1H C2H 115.5(6) . . ?
C6H C1H C5G 120.7(5) . . ?
C2H C1H C5G 123.8(6) . . ?
C3H C2H C1H 123.5(6) . . ?
C4H C3H C2H 117.3(5) . . ?
C4H C3H C1H1 122.4(6) . . ?
C2H C3H C1H1 120.3(5) . . ?
C3H C4H C5H 122.9(7) . . ?
C6H C5H C4H 116.3(6) . . ?
C6H C5H C1I 122.4(6) . . ?
C4H C5H C1I 121.3(6) . . ?
C1H C6H C5H 124.6(6) . . ?
C6I C1I C2I 118.5(6) . . ?
C6I C1I C5H 119.7(6) . . ?
C2I C1I C5H 121.7(5) . . ?
C3I C2I C1I 121.1(5) . . ?
C2I C3I C4I 119.0(5) . . ?
C2I C3I C1I1 121.3(5) . . ?
C4I C3I C1I1 119.7(5) . . ?
C3I C4I C5I 121.5(6) . . ?
C6I C5I C4I 119.3(6) . . ?
C6I C5I C5B 118.4(6) . . ?
C4I C5I C5B 122.0(6) . . ?
C5I C6I C1I 120.6(6) . . ?
C6J C1J C2J 119.7(6) . . ?
C6J C1J C3D 118.7(6) . . ?
C2J C1J C3D 121.6(6) . . ?
C3J C2J C1J 119.6(6) . . ?
C2J C3J C4J 121.0(6) . . ?
C2J C3J C1J1 119.6(6) . . ?
C4J C3J C1J1 119.4(6) . . ?
C3J C4J C5J 120.6(7) . . ?
C4J C5J C6J 118.2(7) . . ?
C4J C5J C1K 120.3(6) . . ?
C6J C5J C1K 121.5(6) . . ?
C1J C6J C5J 120.9(6) . . ?
C2K C1K C6K 118.0(6) . . ?
C2K C1K C5J 122.4(6) . . ?
C6K C1K C5J 119.5(6) . . ?
C1K C2K C3K 122.5(6) . . ?
C4K C3K C2K 118.5(6) . . ?
C4K C3K C1K1 122.1(6) . . ?
C2K C3K C1K1 119.4(6) . . ?
C3K C4K C5K 122.7(7) . . ?
C6K C5K C4K 117.6(7) . . ?
C6K C5K C1L 120.0(6) . . ?
C4K C5K C1L 122.4(6) . . ?
C5K C6K C1K 120.7(7) . . ?
C2L C1L C6L 117.6(6) . . ?
C2L C1L C5K 122.5(6) . . ?
C6L C1L C5K 119.9(6) . . ?
C3L C2L C1L 121.2(7) . . ?
C4L C3L C2L 120.3(6) . . ?
C4L C3L C1L1 120.8(6) . . ?
C2L C3L C1L1 118.9(6) . . ?
C3L C4L C5L 120.4(7) . . ?
C6L C5L C4L 120.2(7) . . ?
C6L C5L C1C 119.3(6) . . ?
C4L C5L C1C 120.6(6) . . ?
C5L C6L C1L 120.4(6) . . ?
C6M C1M C2M 119.8(6) . . ?
C6M C1M C3E 121.3(6) . . ?
C2M C1M C3E 118.9(5) . . ?
C3M C2M C1M 120.1(6) . . ?
C4M C3M C2M 118.5(5) . . ?
C4M C3M C1M1 119.6(5) . . ?
C2M C3M C1M1 121.9(6) . . ?
C3M C4M C5M 123.1(6) . . ?
C4M C5M C6M 117.3(6) . . ?
C4M C5M C1N 121.5(6) . . ?
C6M C5M C1N 121.1(6) . . ?
C1M C6M C5M 121.1(6) . . ?
C6N C1N C2N 119.0(6) . . ?
C6N C1N C5M 121.0(5) . . ?
C2N C1N C5M 120.0(6) . . ?
C3N C2N C1N 120.9(6) . . ?
C4N C3N C2N 119.1(5) . . ?
C4N C3N C1N1 121.4(5) . . ?
C2N C3N C1N1 119.5(5) . . ?
C3N C4N C5N 121.6(6) . . ?
C6N C5N C4N 117.3(6) . . ?
C6N C5N C1O 121.5(6) . . ?
C4N C5N C1O 121.2(6) . . ?
C1N C6N C5N 122.1(6) . . ?
C2O C1O C6O 117.1(6) . . ?
C2O C1O C5N 122.0(5) . . ?
C6O C1O C5N 120.9(5) . . ?
C3O C2O C1O 122.4(6) . . ?
C4O C3O C2O 119.9(5) . . ?
C4O C3O C1O1 121.4(5) . . ?
C2O C3O C1O1 118.7(5) . . ?
C3O C4O C5O 120.4(6) . . ?
C6O C5O C4O 119.1(6) . . ?
C6O C5O C1B 119.5(5) . . ?
C4O C5O C1B 121.4(6) . . ?
C5O C6O C1O 121.2(6) . . ?
C6P C1P C2P 117.9(6) . . ?
C6P C1P C5E 121.7(5) . . ?
C2P C1P C5E 120.4(6) . . ?
C3P C2P C1P 122.0(6) . . ?
C2P C3P C4P 119.2(5) . . ?
C2P C3P C1P1 119.8(5) . . ?
C4P C3P C1P1 121.0(5) . . ?
C3P C4P C5P 121.0(6) . . ?
C4P C5P C6P 118.1(6) . . ?
C4P C5P C1Q 121.4(5) . . ?
C6P C5P C1Q 120.5(6) . . ?
C1P C6P C5P 121.9(6) . . ?
C6Q C1Q C2Q 117.1(5) . . ?
C6Q C1Q C5P 120.7(5) . . ?
C2Q C1Q C5P 122.2(5) . . ?
C3Q C2Q C1Q 122.5(4) . . ?
C4Q C3Q C2Q 117.9(5) . . ?
C4Q C3Q C1Q1 122.7(5) . . ?
C2Q C3Q C1Q1 119.5(4) . . ?
C3Q C4Q C5Q 120.9(6) . . ?
C6Q C5Q C4Q 120.9(6) . . ?
C6Q C5Q C1R 120.8(5) . . ?
C4Q C5Q C1R 117.4(5) . . ?
C5Q C6Q C1Q 120.7(6) . . ?
C2R C1R C6R 119.7(5) . . ?
C2R C1R C5Q 123.4(5) . . ?
C6R C1R C5Q 116.7(5) . . ?
C3R C2R C1R 120.5(5) . . ?
C4R C3R C2R 119.9(5) . . ?
C4R C3R C1R1 120.8(5) . . ?
C2R C3R C1R1 119.3(5) . . ?
C3R C4R C5R 121.0(6) . . ?
C6R C5R C4R 120.1(6) . . ?
C6R C5R C3C 117.3(6) . . ?
C4R C5R C3C 122.5(6) . . ?
C5R C6R C1R 118.8(6) . . ?
C6S C1S C2S 117.8(7) . . ?
C6S C1S C5F 121.0(6) . . ?
C2S C1S C5F 121.2(7) . . ?
C3S C2S C1S 124.0(7) . . ?
C4S C3S C2S 116.1(5) . . ?
C4S C3S C1S1 123.4(6) . . ?
C2S C3S C1S1 120.4(6) . . ?
C3S C4S C5S 123.1(7) . . ?
C6S C5S C4S 117.4(7) . . ?
C6S C5S C1T 122.1(6) . . ?
C4S C5S C1T 120.4(6) . . ?
C1S C6S C5S 121.5(6) . . ?
C6T C1T C2T 117.5(6) . . ?
C6T C1T C5S 121.2(6) . . ?
C2T C1T C5S 121.2(5) . . ?
C3T C2T C1T 121.1(5) . . ?
C4T C3T C2T 118.3(5) . . ?
C4T C3T C1T1 120.2(6) . . ?
C2T C3T C1T1 121.5(5) . . ?
C5T C4T C3T 121.5(7) . . ?
C6T C5T C4T 120.4(7) . . ?
C6T C5T C1U 120.4(6) . . ?
C4T C5T C1U 119.1(7) . . ?
C5T C6T C1T 121.3(6) . . ?
C6U C1U C2U 118.8(6) . . ?
C6U C1U C5T 119.1(5) . . ?
C2U C1U C5T 121.7(6) . . ?
C3U C2U C1U 122.1(6) . . ?
C4U C3U C2U 118.5(5) . . ?
C4U C3U C1U1 120.0(5) . . ?
C2U C3U C1U1 121.6(5) . . ?
C3U C4U C5U 122.5(6) . . ?
C6U C5U C4U 119.2(6) . . ?
C6U C5U C3B 118.6(6) . . ?
C4U C5U C3B 122.2(6) . . ?
C5U C6U C1U 119.0(6) . . ?
C2V C1V C6V 119.8(6) . . ?
C2V C1V C3F 119.9(6) . . ?
C6V C1V C3F 120.3(6) . . ?
C3V C2V C1V 120.5(7) . . ?
C2V C3V C4V 120.1(6) . . ?
C2V C3V C1V1 120.7(6) . . ?
C4V C3V C1V1 119.2(6) . . ?
C3V C4V C5V 120.7(7) . . ?
C6V C5V C4V 120.2(8) . . ?
C6V C5V C1W 121.2(8) . . ?
C4V C5V C1W 118.5(6) . . ?
C5V C6V C1V 118.7(8) . . ?
C2W C1W C6W 117.1(7) . . ?
C2W C1W C5V 123.7(8) . . ?
C6W C1W C5V 119.2(6) . . ?
C1W C2W C3W 120.6(8) . . ?
C4W C3W C2W 121.4(6) . . ?
C4W C3W C1W1 120.6(7) . . ?
C2W C3W C1W1 118.1(7) . . ?
C3W C4W C5W 120.3(9) . . ?
C6W C5W C4W 117.2(9) . . ?
C6W C5W C1X 121.8(7) . . ?
C4W C5W C1X 121.0(8) . . ?
C5W C6W C1W 123.5(7) . . ?
C2X C1X C6X 120.2(9) . . ?
C2X C1X C5W 123.7(7) . . ?
C6X C1X C5W 116.1(8) . . ?
C3X C2X C1X 122.0(8) . . ?
C2X C3X C4X 118.3(7) . . ?
C2X C3X C1X1 121.6(7) . . ?
C4X C3X C1X1 120.2(7) . . ?
C3X C4X C5X 120.1(9) . . ?
C6X C5X C4X 120.9(8) . . ?
C6X C5X C5C 119.0(7) . . ?
C4X C5X C5C 120.1(9) . . ?
C5X C6X C1X 118.5(8) . . ?
C2G1 C1G1 C3G1 109.7(7) . . ?
C4G2 C1G1 C3G2 109.8(7) . . ?
C2G1 C1G1 C3G 109.0(6) . . ?
C4G2 C1G1 C3G 109.4(7) . . ?
C3G1 C1G1 C3G 110.3(6) . . ?
C3G2 C1G1 C3G 109.2(7) . . ?
C4G2 C1G1 C2G2 109.6(7) . . ?
C3G2 C1G1 C2G2 109.3(8) . . ?
C3G C1G1 C2G2 109.5(7) . . ?
C2G1 C1G1 C4G1 109.7(6) . . ?
C3G1 C1G1 C4G1 109.2(7) . . ?
C3G C1G1 C4G1 108.9(6) . . ?
C3H1 C1H1 C3H 111.5(5) . . ?
C3H C1H1 C3H2 110.2(7) . . ?
C3H C1H1 C4H2 110.0(7) . . ?
C3H2 C1H1 C4H2 109.4(7) . . ?
C3H C1H1 C2H2 109.3(7) . . ?
C3H2 C1H1 C2H2 108.9(7) . . ?
C4H2 C1H1 C2H2 109.1(7) . . ?
C3H1 C1H1 C2H1 110.2(6) . . ?
C3H C1H1 C2H1 109.6(5) . . ?
C3H1 C1H1 C4H1 109.3(6) . . ?
C3H C1H1 C4H1 108.6(5) . . ?
C2H1 C1H1 C4H1 107.4(6) . . ?
C3I C1I1 C2I1 111.5(5) . . ?
C3I C1I1 C3I1 110.5(4) . . ?
C2I1 C1I1 C3I1 109.7(5) . . ?
C3I C1I1 C4I1 109.2(4) . . ?
C2I1 C1I1 C4I1 107.4(5) . . ?
C3I1 C1I1 C4I1 108.4(5) . . ?
C2J2 C1J1 C4J2 110.4(7) . . ?
C2J2 C1J1 C3J 109.6(6) . . ?
C4J2 C1J1 C3J 109.1(6) . . ?
C4J1 C1J1 C3J 110.0(6) . . ?
C4J1 C1J1 C2J1 109.7(7) . . ?
C3J C1J1 C2J1 109.4(7) . . ?
C4J1 C1J1 C3J1 109.5(7) . . ?
C3J C1J1 C3J1 108.8(6) . . ?
C2J1 C1J1 C3J1 109.4(7) . . ?
C2J2 C1J1 C3J2 109.7(7) . . ?
C4J2 C1J1 C3J2 109.6(7) . . ?
C3J C1J1 C3J2 108.3(6) . . ?
C3K C1K1 C3K1 110.3(5) . . ?
C3K C1K1 C4K1 109.7(6) . . ?
C3K1 C1K1 C4K1 109.5(6) . . ?
C3K C1K1 C2K1 109.8(5) . . ?
C3K1 C1K1 C2K1 109.0(6) . . ?
C4K1 C1K1 C2K1 108.6(6) . . ?
C3L1 C1L1 C2L1 109.8(7) . . ?
C3L1 C1L1 C3L 109.0(5) . . ?
C2L1 C1L1 C3L 109.9(5) . . ?
C3L1 C1L1 C4L1 109.5(6) . . ?
C2L1 C1L1 C4L1 108.3(6) . . ?
C3L C1L1 C4L1 110.4(6) . . ?
C3M C1M1 C4M1 112.0(6) . . ?
C3M C1M1 C2M1 109.3(5) . . ?
C4M1 C1M1 C2M1 110.3(6) . . ?
C3M C1M1 C3M1 109.3(5) . . ?
C4M1 C1M1 C3M1 109.0(6) . . ?
C2M1 C1M1 C3M1 106.7(6) . . ?
C3N1 C1N1 C3N 111.6(6) . . ?
C4N2 C1N1 C3N 110.1(5) . . ?
C4N2 C1N1 C3N2 111.5(6) . . ?
C3N C1N1 C3N2 109.7(5) . . ?
C3N1 C1N1 C2N1 109.9(6) . . ?
C3N C1N1 C2N1 110.2(6) . . ?
C3N1 C1N1 C4N1 109.8(6) . . ?
C3N C1N1 C4N1 108.3(5) . . ?
C2N1 C1N1 C4N1 107.0(6) . . ?
C4N2 C1N1 C2N2 108.8(6) . . ?
C3N C1N1 C2N2 109.0(5) . . ?
C3N2 C1N1 C2N2 107.7(6) . . ?
C4O1 C1O1 C3O 109.3(5) . . ?
C3O C1O1 C3O2 109.9(7) . . ?
C4O1 C1O1 C3O1 110.1(6) . . ?
C3O C1O1 C3O1 110.1(6) . . ?
C3O C1O1 C2O2 109.2(7) . . ?
C3O2 C1O1 C2O2 109.7(7) . . ?
C3O C1O1 C4O2 108.8(7) . . ?
C3O2 C1O1 C4O2 109.5(7) . . ?
C2O2 C1O1 C4O2 109.8(7) . . ?
C4O1 C1O1 C2O1 110.1(6) . . ?
C3O C1O1 C2O1 108.0(5) . . ?
C3O1 C1O1 C2O1 109.2(6) . . ?
C2P1 C1P1 C4P1 112.2(6) . . ?
C2P1 C1P1 C3P 110.9(5) . . ?
C4P1 C1P1 C3P 111.5(5) . . ?
C4P2 C1P1 C3P 110.9(7) . . ?
C4P2 C1P1 C3P2 110.0(7) . . ?
C3P C1P1 C3P2 109.6(6) . . ?
C4P2 C1P1 C2P2 108.8(7) . . ?
C3P C1P1 C2P2 108.8(7) . . ?
C3P2 C1P1 C2P2 108.7(7) . . ?
C2P1 C1P1 C3P1 107.7(6) . . ?
C4P1 C1P1 C3P1 106.6(6) . . ?
C3P C1P1 C3P1 107.6(5) . . ?
C2Q1 C1Q1 C3Q 114.0(4) . . ?
C2Q1 C1Q1 C3Q1 110.8(5) . . ?
C3Q C1Q1 C3Q1 111.5(5) . . ?
C2Q1 C1Q1 C4Q1 109.0(5) . . ?
C3Q C1Q1 C4Q1 105.8(4) . . ?
C3Q1 C1Q1 C4Q1 105.2(5) . . ?
C3R C1R1 C3R1 112.1(5) . . ?
C3R C1R1 C2R1 110.9(5) . . ?
C3R1 C1R1 C2R1 109.7(5) . . ?
C3R C1R1 C4R1 108.3(4) . . ?
C3R1 C1R1 C4R1 109.6(5) . . ?
C2R1 C1R1 C4R1 106.1(6) . . ?
C3S1 C1S1 C3S 111.5(6) . . ?
C3S C1S1 C3S2 110.1(7) . . ?
C3S C1S1 C4S2 109.6(7) . . ?
C3S2 C1S1 C4S2 109.2(7) . . ?
C3S1 C1S1 C2S1 109.7(6) . . ?
C3S C1S1 C2S1 109.0(5) . . ?
C3S C1S1 C2S2 109.1(6) . . ?
C3S2 C1S1 C2S2 109.4(7) . . ?
C4S2 C1S1 C2S2 109.4(7) . . ?
C3S1 C1S1 C4S1 109.8(6) . . ?
C3S C1S1 C4S1 108.6(6) . . ?
C2S1 C1S1 C4S1 108.1(6) . . ?
C3T C1T1 C2T1 112.0(5) . . ?
C3T C1T1 C4T1 110.0(5) . . ?
C2T1 C1T1 C4T1 109.8(5) . . ?
C3T C1T1 C3T1 109.7(5) . . ?
C2T1 C1T1 C3T1 107.8(5) . . ?
C4T1 C1T1 C3T1 107.5(6) . . ?
C2U2 C1U1 C4U2 109.4(8) . . ?
C4U1 C1U1 C3U 109.8(4) . . ?
C2U2 C1U1 C3U 110.0(7) . . ?
C4U2 C1U1 C3U 109.6(7) . . ?
C4U1 C1U1 C2U1 110.7(6) . . ?
C3U C1U1 C2U1 109.5(5) . . ?
C4U1 C1U1 C3U1 109.0(6) . . ?
C3U C1U1 C3U1 109.7(5) . . ?
C2U1 C1U1 C3U1 108.1(6) . . ?
C2U2 C1U1 C3U2 109.5(8) . . ?
C4U2 C1U1 C3U2 109.5(7) . . ?
C3U C1U1 C3U2 108.8(7) . . ?
C2V1 C1V1 C3V 111.6(5) . . ?
C2V1 C1V1 C4V1 110.1(6) . . ?
C3V C1V1 C4V1 109.7(6) . . ?
C2V1 C1V1 C3V1 108.3(6) . . ?
C3V C1V1 C3V1 108.8(6) . . ?
C4V1 C1V1 C3V1 108.4(7) . . ?
C3W C1W1 C3W1 110.0(5) . . ?
C3W C1W1 C4W1 110.5(6) . . ?
C3W1 C1W1 C4W1 109.7(7) . . ?
C3W C1W1 C2W1 109.0(6) . . ?
C3W1 C1W1 C2W1 108.7(7) . . ?
C4W1 C1W1 C2W1 108.9(7) . . ?
C3X C1X1 C2X1 113.0(6) . . ?
C3X C1X1 C4X1 110.4(6) . . ?
C2X1 C1X1 C4X1 108.8(6) . . ?
C3X C1X1 C3X1 109.1(5) . . ?
C2X1 C1X1 C3X1 107.2(6) . . ?
C4X1 C1X1 C3X1 108.2(7) . . ?
Cl3A C1AS Cl2A 112.6(8) . . ?
Cl3A C1AS Cl1A 110.3(8) . . ?
Cl2A C1AS Cl1A 108.3(8) . . ?
Cl2C C1CS Cl1C 110.2(7) . . ?
Cl2C C1CS Cl3C 110.4(6) . . ?
Cl1C C1CS Cl3C 111.4(7) . . ?
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
C1A C2A 1.393(7) . ?
C1A C6A 1.419(8) . ?
C1A C1D 1.489(8) . ?
C2A C3A 1.395(7) . ?
C3A C4A 1.410(8) . ?
C3A C1E 1.520(7) . ?
C4A C5A 1.407(8) . ?
C5A C6A 1.374(9) . ?
C5A C1F 1.494(9) . ?
C1B C6B 1.408(8) . ?
C1B C2B 1.411(7) . ?
C1B C5O 1.487(9) . ?
C2B C3B 1.395(8) . ?
C3B C4B 1.405(8) . ?
C3B C5U 1.498(9) . ?
C4B C5B 1.411(8) . ?
C5B C6B 1.398(8) . ?
C5B C5I 1.479(9) . ?
C1C C6C 1.382(9) . ?
C1C C2C 1.389(8) . ?
C1C C5L 1.521(10) . ?
C2C C3C 1.404(9) . ?
C3C C4C 1.404(9) . ?
C3C C5R 1.469(10) . ?
C4C C5C 1.381(10) . ?
C5C C6C 1.411(10) . ?
C5C C5X 1.477(11) . ?
C1D C2D 1.385(8) . ?
C1D C6D 1.414(8) . ?
C2D C3D 1.368(8) . ?
C3D C4D 1.403(9) . ?
C3D C1J 1.478(10) . ?
C4D C5D 1.374(10) . ?
C5D C6D 1.411(9) . ?
C5D C1G 1.472(9) . ?
C1E C6E 1.395(8) . ?
C1E C2E 1.402(8) . ?
C2E C3E 1.378(7) . ?
C3E C4E 1.372(8) . ?
C3E C1M 1.498(8) . ?
C4E C5E 1.416(8) . ?
C5E C6E 1.400(8) . ?
C5E C1P 1.487(9) . ?
C1F C6F 1.383(9) . ?
C1F C2F 1.390(8) . ?
C2F C3F 1.377(8) . ?
C3F C4F 1.388(9) . ?
C3F C1V 1.507(9) . ?
C4F C5F 1.396(9) . ?
C5F C6F 1.394(8) . ?
C5F C1S 1.466(10) . ?
C1G C6G 1.382(9) . ?
C1G C2G 1.436(9) . ?
C2G C3G 1.378(7) . ?
C3G C4G 1.374(9) . ?
C3G C1G1 1.542(5) . ?
C4G C5G 1.427(9) . ?
C5G C6G 1.398(9) . ?
C5G C1H 1.455(10) . ?
C1H C6H 1.375(9) . ?
C1H C2H 1.444(7) . ?
C2H C3H 1.383(8) . ?
C3H C4H 1.381(8) . ?
C3H C1H1 1.531(5) . ?
C4H C5H 1.430(9) . ?
C5H C6H 1.394(9) . ?
C5H C1I 1.465(9) . ?
C1I C6I 1.401(9) . ?
C1I C2I 1.443(8) . ?
C2I C3I 1.373(7) . ?
C3I C4I 1.391(8) . ?
C3I C1I1 1.531(6) . ?
C4I C5I 1.415(8) . ?
C5I C6I 1.386(9) . ?
C1J C6J 1.389(9) . ?
C1J C2J 1.405(9) . ?
C2J C3J 1.372(8) . ?
C3J C4J 1.387(9) . ?
C3J C1J1 1.541(5) . ?
C4J C5J 1.401(9) . ?
C5J C6J 1.406(9) . ?
C5J C1K 1.483(10) . ?
C1K C2K 1.396(8) . ?
C1K C6K 1.426(9) . ?
C2K C3K 1.403(9) . ?
C3K C4K 1.364(9) . ?
C3K C1K1 1.531(7) . ?
C4K C5K 1.428(10) . ?
C5K C6K 1.413(10) . ?
C5K C1L 1.438(10) . ?
C1L C2L 1.408(9) . ?
C1L C6L 1.413(9) . ?
C2L C3L 1.388(8) . ?
C3L C4L 1.363(9) . ?
C3L C1L1 1.545(6) . ?
C4L C5L 1.395(9) . ?
C5L C6L 1.388(9) . ?
C1M C6M 1.376(9) . ?
C1M C2M 1.413(9) . ?
C2M C3M 1.394(8) . ?
C3M C4M 1.381(8) . ?
C3M C1M1 1.524(7) . ?
C4M C5M 1.394(9) . ?
C5M C6M 1.410(8) . ?
C5M C1N 1.483(9) . ?
C1N C6N 1.378(9) . ?
C1N C2N 1.417(7) . ?
C2N C3N 1.396(8) . ?
C3N C4N 1.374(8) . ?
C3N C1N1 1.538(5) . ?
C4N C5N 1.442(9) . ?
C5N C6N 1.398(9) . ?
C5N C1O 1.457(9) . ?
C1O C2O 1.389(8) . ?
C1O C6O 1.423(9) . ?
C2O C3O 1.385(8) . ?
C3O C4O 1.364(8) . ?
C3O C1O1 1.539(5) . ?
C4O C5O 1.418(8) . ?
C5O C6O 1.384(9) . ?
C1P C6P 1.382(8) . ?
C1P C2P 1.403(7) . ?
C2P C3P 1.379(8) . ?
C3P C4P 1.387(8) . ?
C3P C1P1 1.534(5) . ?
C4P C5P 1.403(9) . ?
C5P C6P 1.409(8) . ?
C5P C1Q 1.448(9) . ?
C1Q C6Q 1.399(8) . ?
C1Q C2Q 1.432(7) . ?
C2Q C3Q 1.404(7) . ?
C3Q C4Q 1.369(8) . ?
C3Q C1Q1 1.524(6) . ?
C4Q C5Q 1.416(8) . ?
C5Q C6Q 1.371(9) . ?
C5Q C1R 1.488(8) . ?
C1R C2R 1.402(7) . ?
C1R C6R 1.430(9) . ?
C2R C3R 1.392(7) . ?
C3R C4R 1.381(8) . ?
C3R C1R1 1.528(6) . ?
C4R C5R 1.405(9) . ?
C5R C6R 1.399(9) . ?
C1S C6S 1.368(9) . ?
C1S C2S 1.405(8) . ?
C2S C3S 1.382(9) . ?
C3S C4S 1.371(9) . ?
C3S C1S1 1.534(5) . ?
C4S C5S 1.421(8) . ?
C5S C6S 1.403(9) . ?
C5S C1T 1.500(10) . ?
C1T C6T 1.410(8) . ?
C1T C2T 1.432(8) . ?
C2T C3T 1.402(8) . ?
C3T C4T 1.393(9) . ?
C3T C1T1 1.517(7) . ?
C4T C5T 1.388(9) . ?
C5T C6T 1.366(9) . ?
C5T C1U 1.498(9) . ?
C1U C6U 1.413(9) . ?
C1U C2U 1.426(8) . ?
C2U C3U 1.369(8) . ?
C3U C4U 1.367(8) . ?
C3U C1U1 1.542(5) . ?
C4U C5U 1.412(8) . ?
C5U C6U 1.406(9) . ?
C1V C2V 1.405(8) . ?
C1V C6V 1.442(10) . ?
C2V C3V 1.375(8) . ?
C3V C4V 1.395(9) . ?
C3V C1V1 1.539(7) . ?
C4V C5V 1.413(10) . ?
C5V C6V 1.385(9) . ?
C5V C1W 1.467(11) . ?
C1W C2W 1.399(8) . ?
C1W C6W 1.425(11) . ?
C2W C3W 1.411(10) . ?
C3W C4W 1.389(11) . ?
C3W C1W1 1.529(7) . ?
C4W C5W 1.422(10) . ?
C5W C6W 1.410(11) . ?
C5W C1X 1.526(14) . ?
C1X C2X 1.395(11) . ?
C1X C6X 1.400(10) . ?
C2X C3X 1.388(10) . ?
C3X C4X 1.397(10) . ?
C3X C1X1 1.518(7) . ?
C4X C5X 1.416(10) . ?
C5X C6X 1.395(11) . ?
C1G1 C2G1 1.540(8) . ?
C1G1 C4G2 1.541(9) . ?
C1G1 C3G1 1.542(8) . ?
C1G1 C3G2 1.542(9) . ?
C1G1 C2G2 1.543(9) . ?
C1G1 C4G1 1.544(8) . ?
C1H1 C3H1 1.525(7) . ?
C1H1 C3H2 1.543(9) . ?
C1H1 C4H2 1.544(9) . ?
C1H1 C2H2 1.549(9) . ?
C1H1 C2H1 1.553(7) . ?
C1H1 C4H1 1.563(7) . ?
C1I1 C2I1 1.533(6) . ?
C1I1 C3I1 1.548(6) . ?
C1I1 C4I1 1.561(6) . ?
C1J1 C2J2 1.537(8) . ?
C1J1 C4J2 1.538(8) . ?
C1J1 C4J1 1.539(8) . ?
C1J1 C2J1 1.544(8) . ?
C1J1 C3J1 1.547(8) . ?
C1J1 C3J2 1.548(8) . ?
C1K1 C3K1 1.535(7) . ?
C1K1 C4K1 1.542(8) . ?
C1K1 C2K1 1.555(7) . ?
C1L1 C3L1 1.542(7) . ?
C1L1 C2L1 1.542(7) . ?
C1L1 C4L1 1.546(8) . ?
C1M1 C4M1 1.525(8) . ?
C1M1 C2M1 1.549(7) . ?
C1M1 C3M1 1.567(8) . ?
C1N1 C3N1 1.524(8) . ?
C1N1 C4N2 1.526(8) . ?
C1N1 C3N2 1.540(7) . ?
C1N1 C2N1 1.554(8) . ?
C1N1 C4N1 1.559(8) . ?
C1N1 C2N2 1.564(7) . ?
C1O1 C4O1 1.533(7) . ?
C1O1 C3O2 1.540(8) . ?
C1O1 C3O1 1.540(7) . ?
C1O1 C2O2 1.541(8) . ?
C1O1 C4O2 1.544(8) . ?
C1O1 C2O1 1.545(7) . ?
C1P1 C2P1 1.526(7) . ?
C1P1 C4P1 1.531(7) . ?
C1P1 C4P2 1.534(8) . ?
C1P1 C3P2 1.541(8) . ?
C1P1 C2P2 1.558(8) . ?
C1P1 C3P1 1.584(7) . ?
C1Q1 C2Q1 1.511(7) . ?
C1Q1 C3Q1 1.546(7) . ?
C1Q1 C4Q1 1.587(6) . ?
C1R1 C3R1 1.532(7) . ?
C1R1 C2R1 1.542(7) . ?
C1R1 C4R1 1.562(7) . ?
C1S1 C3S1 1.527(8) . ?
C1S1 C3S2 1.542(8) . ?
C1S1 C4S2 1.544(8) . ?
C1S1 C2S1 1.549(7) . ?
C1S1 C2S2 1.550(8) . ?
C1S1 C4S1 1.558(8) . ?
C1T1 C2T1 1.536(7) . ?
C1T1 C4T1 1.554(7) . ?
C1T1 C3T1 1.568(7) . ?
C1U1 C4U1 1.538(7) . ?
C1U1 C2U2 1.540(9) . ?
C1U1 C4U2 1.541(9) . ?
C1U1 C2U1 1.543(7) . ?
C1U1 C3U1 1.544(7) . ?
C1U1 C3U2 1.546(9) . ?
C1V1 C2V1 1.526(7) . ?
C1V1 C4V1 1.548(8) . ?
C1V1 C3V1 1.559(7) . ?
C1W1 C3W1 1.540(8) . ?
C1W1 C4W1 1.542(8) . ?
C1W1 C2W1 1.553(8) . ?
C1X1 C2X1 1.541(8) . ?
C1X1 C4X1 1.548(8) . ?
C1X1 C3X1 1.571(7) . ?
C1AS Cl3A 1.718(13) . ?
C1AS Cl2A 1.747(14) . ?
C1AS Cl1A 1.766(13) . ?
C1CS Cl2C 1.715(12) . ?
C1CS Cl1C 1.741(11) . ?
C1CS Cl3C 1.770(11) . ?
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
C4G C3G C1G1 C2G1 -57.1(9) . . . . ?
C2G C3G C1G1 C2G1 122.9(9) . . . . ?
C4G C3G C1G1 C4G2 -11(2) . . . . ?
C2G C3G C1G1 C4G2 169(2) . . . . ?
C4G C3G C1G1 C3G1 -177.6(10) . . . . ?
C2G C3G C1G1 C3G1 2.4(10) . . . . ?
C4G C3G C1G1 C3G2 -131(2) . . . . ?
C2G C3G C1G1 C3G2 49(2) . . . . ?
C4G C3G C1G1 C2G2 109(2) . . . . ?
C2G C3G C1G1 C2G2 -71(2) . . . . ?
C4G C3G C1G1 C4G1 62.6(8) . . . . ?
C2G C3G C1G1 C4G1 -117.4(8) . . . . ?
C4H C3H C1H1 C3H1 -1.5(7) . . . . ?
C2H C3H C1H1 C3H1 178.5(7) . . . . ?
C4H C3H C1H1 C3H2 -166.3(18) . . . . ?
C2H C3H C1H1 C3H2 13.7(18) . . . . ?
C4H C3H C1H1 C4H2 73.1(18) . . . . ?
C2H C3H C1H1 C4H2 -107.0(18) . . . . ?
C4H C3H C1H1 C2H2 -46.7(18) . . . . ?
C2H C3H C1H1 C2H2 133.3(18) . . . . ?
C4H C3H C1H1 C2H1 120.8(7) . . . . ?
C2H C3H C1H1 C2H1 -59.2(7) . . . . ?
C4H C3H C1H1 C4H1 -122.0(7) . . . . ?
C2H C3H C1H1 C4H1 58.0(7) . . . . ?
C2I C3I C1I1 C2I1 -0.1(4) . . . . ?
C4I C3I C1I1 C2I1 179.9(4) . . . . ?
C2I C3I C1I1 C3I1 -122.4(4) . . . . ?
C4I C3I C1I1 C3I1 57.6(4) . . . . ?
C2I C3I C1I1 C4I1 118.4(5) . . . . ?
C4I C3I C1I1 C4I1 -61.6(5) . . . . ?
C2J C3J C1J1 C2J2 -178.6(10) . . . . ?
C4J C3J C1J1 C2J2 1.4(10) . . . . ?
C2J C3J C1J1 C4J2 -57.6(10) . . . . ?
C4J C3J C1J1 C4J2 122.4(10) . . . . ?
C2J C3J C1J1 C4J1 112.5(13) . . . . ?
C4J C3J C1J1 C4J1 -67.5(13) . . . . ?
C2J C3J C1J1 C2J1 -8.1(14) . . . . ?
C4J C3J C1J1 C2J1 171.9(14) . . . . ?
C2J C3J C1J1 C3J1 -127.6(13) . . . . ?
C4J C3J C1J1 C3J1 52.4(13) . . . . ?
C2J C3J C1J1 C3J2 61.7(10) . . . . ?
C4J C3J C1J1 C3J2 -118.3(10) . . . . ?
C4K C3K C1K1 C3K1 -128.6(6) . . . . ?
C2K C3K C1K1 C3K1 51.4(6) . . . . ?
C4K C3K C1K1 C4K1 -7.9(6) . . . . ?
C2K C3K C1K1 C4K1 172.1(6) . . . . ?
C4K C3K C1K1 C2K1 111.3(6) . . . . ?
C2K C3K C1K1 C2K1 -68.7(6) . . . . ?
C4L C3L C1L1 C3L1 113.3(7) . . . . ?
C2L C3L C1L1 C3L1 -66.7(7) . . . . ?
C4L C3L C1L1 C2L1 -126.3(6) . . . . ?
C2L C3L C1L1 C2L1 53.7(6) . . . . ?
C4L C3L C1L1 C4L1 -7.0(5) . . . . ?
C2L C3L C1L1 C4L1 173.0(5) . . . . ?
C4M C3M C1M1 C4M1 -175.5(6) . . . . ?
C2M C3M C1M1 C4M1 4.5(6) . . . . ?
C4M C3M C1M1 C2M1 62.0(7) . . . . ?
C2M C3M C1M1 C2M1 -118.0(7) . . . . ?
C4M C3M C1M1 C3M1 -54.5(6) . . . . ?
C2M C3M C1M1 C3M1 125.5(6) . . . . ?
C4N C3N C1N1 C3N1 -52.4(9) . . . . ?
C2N C3N C1N1 C3N1 127.6(9) . . . . ?
C4N C3N C1N1 C4N2 114.6(8) . . . . ?
C2N C3N C1N1 C4N2 -65.4(8) . . . . ?
C4N C3N C1N1 C3N2 -122.3(7) . . . . ?
C2N C3N C1N1 C3N2 57.7(7) . . . . ?
C4N C3N C1N1 C2N1 -174.8(9) . . . . ?
C2N C3N C1N1 C2N1 5.2(9) . . . . ?
C4N C3N C1N1 C4N1 68.6(8) . . . . ?
C2N C3N C1N1 C4N1 -111.4(8) . . . . ?
C4N C3N C1N1 C2N2 -4.6(8) . . . . ?
C2N C3N C1N1 C2N2 175.4(8) . . . . ?
C4O C3O C1O1 C4O1 -130.4(13) . . . . ?
C2O C3O C1O1 C4O1 49.6(13) . . . . ?
C4O C3O C1O1 C3O2 9(2) . . . . ?
C2O C3O C1O1 C3O2 -171(2) . . . . ?
C4O C3O C1O1 C3O1 -9.3(11) . . . . ?
C2O C3O C1O1 C3O1 170.7(11) . . . . ?
C4O C3O C1O1 C2O2 129(2) . . . . ?
C2O C3O C1O1 C2O2 -51(2) . . . . ?
C4O C3O C1O1 C4O2 -111(2) . . . . ?
C2O C3O C1O1 C4O2 69(2) . . . . ?
C4O C3O C1O1 C2O1 109.9(12) . . . . ?
C2O C3O C1O1 C2O1 -70.1(12) . . . . ?
C2P C3P C1P1 C2P1 57.3(7) . . . . ?
C4P C3P C1P1 C2P1 -122.7(7) . . . . ?
C2P C3P C1P1 C4P1 -176.8(6) . . . . ?
C4P C3P C1P1 C4P1 3.2(6) . . . . ?
C2P C3P C1P1 C4P2 1.5(11) . . . . ?
C4P C3P C1P1 C4P2 -178.5(11) . . . . ?
C2P C3P C1P1 C3P2 -120.1(12) . . . . ?
C4P C3P C1P1 C3P2 59.9(12) . . . . ?
C2P C3P C1P1 C2P2 121.1(11) . . . . ?
C4P C3P C1P1 C2P2 -58.9(11) . . . . ?
C2P C3P C1P1 C3P1 -60.2(6) . . . . ?
C4P C3P C1P1 C3P1 119.8(6) . . . . ?
C4Q C3Q C1Q1 C2Q1 -128.7(5) . . . . ?
C2Q C3Q C1Q1 C2Q1 51.3(5) . . . . ?
C4Q C3Q C1Q1 C3Q1 -2.4(4) . . . . ?
C2Q C3Q C1Q1 C3Q1 177.6(4) . . . . ?
C4Q C3Q C1Q1 C4Q1 111.5(5) . . . . ?
C2Q C3Q C1Q1 C4Q1 -68.5(5) . . . . ?
C4R C3R C1R1 C3R1 21.0(5) . . . . ?
C2R C3R C1R1 C3R1 -159.0(5) . . . . ?
C4R C3R C1R1 C2R1 144.0(5) . . . . ?
C2R C3R C1R1 C2R1 -36.0(5) . . . . ?
C4R C3R C1R1 C4R1 -100.0(5) . . . . ?
C2R C3R C1R1 C4R1 80.0(5) . . . . ?
C4S C3S C1S1 C3S1 -3.3(15) . . . . ?
C2S C3S C1S1 C3S1 176.7(14) . . . . ?
C4S C3S C1S1 C3S2 15.6(19) . . . . ?
C2S C3S C1S1 C3S2 -164.4(19) . . . . ?
C4S C3S C1S1 C4S2 135.9(19) . . . . ?
C2S C3S C1S1 C4S2 -44.1(19) . . . . ?
C4S C3S C1S1 C2S1 118.0(14) . . . . ?
C2S C3S C1S1 C2S1 -62.0(14) . . . . ?
C4S C3S C1S1 C2S2 -104(2) . . . . ?
C2S C3S C1S1 C2S2 76(2) . . . . ?
C4S C3S C1S1 C4S1 -124.4(14) . . . . ?
C2S C3S C1S1 C4S1 55.6(14) . . . . ?
C4T C3T C1T1 C2T1 -176.4(5) . . . . ?
C2T C3T C1T1 C2T1 3.6(5) . . . . ?
C4T C3T C1T1 C4T1 -54.0(5) . . . . ?
C2T C3T C1T1 C4T1 126.0(5) . . . . ?
C4T C3T C1T1 C3T1 64.0(6) . . . . ?
C2T C3T C1T1 C3T1 -116.0(6) . . . . ?
C4U C3U C1U1 C4U1 -65.6(6) . . . . ?
C2U C3U C1U1 C4U1 114.4(6) . . . . ?
C4U C3U C1U1 C2U2 -8(2) . . . . ?
C2U C3U C1U1 C2U2 172(2) . . . . ?
C4U C3U C1U1 C4U2 112(2) . . . . ?
C2U C3U C1U1 C4U2 -68(2) . . . . ?
C4U C3U C1U1 C2U1 172.7(6) . . . . ?
C2U C3U C1U1 C2U1 -7.3(6) . . . . ?
C4U C3U C1U1 C3U1 54.2(6) . . . . ?
C2U C3U C1U1 C3U1 -125.8(6) . . . . ?
C4U C3U C1U1 C3U2 -128(2) . . . . ?
C2U C3U C1U1 C3U2 52(2) . . . . ?
C2V C3V C1V1 C2V1 -135.8(6) . . . . ?
C4V C3V C1V1 C2V1 44.2(6) . . . . ?
C2V C3V C1V1 C4V1 -13.6(7) . . . . ?
C4V C3V C1V1 C4V1 166.4(7) . . . . ?
C2V C3V C1V1 C3V1 104.8(7) . . . . ?
C4V C3V C1V1 C3V1 -75.2(7) . . . . ?
C4W C3W C1W1 C3W1 -111.4(9) . . . . ?
C2W C3W C1W1 C3W1 68.6(9) . . . . ?
C4W C3W C1W1 C4W1 9.8(9) . . . . ?
C2W C3W C1W1 C4W1 -170.2(9) . . . . ?
C4W C3W C1W1 C2W1 129.4(9) . . . . ?
C2W C3W C1W1 C2W1 -50.6(9) . . . . ?
C2X C3X C1X1 C2X1 -42.6(7) . . . . ?
C4X C3X C1X1 C2X1 137.4(7) . . . . ?
C2X C3X C1X1 C4X1 -164.8(7) . . . . ?
C4X C3X C1X1 C4X1 15.2(7) . . . . ?
C2X C3X C1X1 C3X1 76.5(7) . . . . ?
C4X C3X C1X1 C3X1 -103.5(7) . . . . ?
