#------------------------------------------------------------------------------
#$Date: 2022-04-19 17:22:03 +0300 (Tue, 19 Apr 2022) $
#$Revision: 274567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564599.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_1564599
loop_
_publ_author_name
'Hua, Bin'
'Ding, Yanjun'
'Alimi, Lukman O.'
'Moosa, Basem'
'Zhang, Gengwu'
'Baslyman, Walaa S.'
'Sessler, Jonathan'
'Khashab, Niveen M.'
_publ_section_title
;
 Tuning the porosity of triangular supramolecular adsorbents for superior
 haloalkane isomer separations
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03509F
_journal_year                    2021
_chemical_formula_moiety         'C45 H54 N6, 0.5(C5 H11 Cl)'
_chemical_formula_sum            'C47.5 H59.5 Cl0.5 N6'
_chemical_formula_weight         732.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-25 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.401(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.933(2)
_cell_length_b                   11.7740(6)
_cell_length_c                   22.6543(13)
_cell_measurement_reflns_used    5915
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.33
_cell_volume                     8485.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1378
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85840
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       Block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   0.990
_exptl_transmission_factor_min   0.987
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 3688 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(8)
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         20836
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0865
_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)+(0.1342P)²+8.1311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2764
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                11721
_reflns_number_total             20836
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03509f2.cif
_cod_data_source_block           LA_BH_TA1CP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C95 H119 Cl N12'
_cod_original_formula_weight         1464.46
_cod_original_formula_moiety         'C95 H119 Cl N12'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1564599
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cl01 Cl 0.55164(11) 0.5956(3) 0.27690(17) 0.1030(12) Uani 1 1 d . . . . .
N002 N 0.39262(16) 0.1832(5) 0.1565(3) 0.0296(12) Uani 1 1 d . . . . .
N003 N 0.58701(16) 0.3404(5) 0.1244(3) 0.0287(12) Uani 1 1 d . . . . .
N004 N 0.66820(17) 0.8099(5) 0.2002(3) 0.0299(12) Uani 1 1 d . . . . .
N005 N 0.39840(16) 0.6233(5) 0.2237(3) 0.0302(12) Uani 1 1 d . . . . .
N006 N 0.65388(16) 0.2910(5) 0.2038(3) 0.0281(11) Uani 1 1 d . . . . .
N007 N 0.66946(17) 0.0083(5) 0.5050(3) 0.0323(12) Uani 1 1 d . . . . .
N008 N 0.60472(17) 0.8424(5) 0.1091(3) 0.0300(12) Uani 1 1 d . . . . .
N009 N 0.40297(16) 0.7103(5) 0.1330(3) 0.0300(12) Uani 1 1 d . . . . .
N00A N 0.60811(17) -0.0346(5) 0.5201(3) 0.0322(12) Uani 1 1 d . . . . .
N00B N 0.66181(17) 0.5153(5) 0.4881(2) 0.0308(12) Uani 1 1 d . . . . .
N00C N 0.59737(17) 0.4676(5) 0.4925(3) 0.0334(13) Uani 1 1 d . . . . .
N00D N 0.39981(16) 0.0967(5) 0.2543(3) 0.0332(13) Uani 1 1 d . . . . .
C00E C 0.68407(19) 0.1319(6) 0.4283(3) 0.0296(14) Uani 1 1 d . . . . .
C00F C 0.51508(19) 0.3476(6) 0.1179(3) 0.0310(14) Uani 1 1 d . . . . .
C00G C 0.6848(2) 0.6772(6) 0.2931(3) 0.0306(14) Uani 1 1 d . . . . .
C00H C 0.6837(2) 0.2582(6) 0.3441(3) 0.0347(15) Uani 1 1 d . . . . .
H00H H 0.685963 0.333185 0.330373 0.042 Uiso 1 1 calc R U . . .
C00I C 0.44267(19) 0.2314(6) 0.1085(3) 0.0308(14) Uani 1 1 d . . . . .
C00J C 0.6764(2) 0.8374(6) 0.1430(3) 0.0293(13) Uani 1 1 d . . . . .
H00J H 0.675645 0.765439 0.119069 0.035 Uiso 1 1 calc R U . . .
C00K C 0.5327(2) -0.0347(6) 0.4446(3) 0.0349(15) Uani 1 1 d . . . . .
C00L C 0.67799(19) 0.1697(6) 0.3019(3) 0.0277(13) Uani 1 1 d . . . . .
C00M C 0.5243(2) 0.7257(7) 0.0805(3) 0.0334(15) Uani 1 1 d . . . . .
H00M H 0.544939 0.684605 0.072192 0.040 Uiso 1 1 calc R U . . .
C00N C 0.4665(2) 0.1918(6) 0.0774(3) 0.0340(15) Uani 1 1 d . . . . .
H00N H 0.458188 0.124307 0.052224 0.041 Uiso 1 1 calc R U . . .
C00O C 0.4198(2) 0.6644(6) 0.0891(3) 0.0315(14) Uani 1 1 d . . . . .
H00O H 0.407533 0.602363 0.060783 0.038 Uiso 1 1 calc R U . . .
C00P C 0.6864(2) 0.2412(6) 0.4064(3) 0.0345(15) Uani 1 1 d . . . . .
H00P H 0.689721 0.304400 0.434146 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.7166(2) 0.9013(6) 0.1536(3) 0.0336(15) Uani 1 1 d . . . . .
H00A H 0.717696 0.974078 0.176085 0.040 Uiso 1 1 calc R U . . .
H00B H 0.741485 0.855448 0.180643 0.040 Uiso 1 1 calc R U . . .
C00R C 0.4501(2) 0.5719(7) 0.3337(3) 0.0355(15) Uani 1 1 d . . . . .
C00S C 0.35829(19) 0.6773(6) 0.1833(3) 0.0317(14) Uani 1 1 d . . . . .
H00S H 0.359498 0.758772 0.196508 0.038 Uiso 1 1 calc R U . . .
C00T C 0.7002(2) 0.7569(6) 0.3437(3) 0.0335(15) Uani 1 1 d . . . . .
H00T H 0.711374 0.826851 0.337077 0.040 Uiso 1 1 calc R U . . .
C00U C 0.3566(2) 0.1340(6) 0.2172(3) 0.0308(14) Uani 1 1 d . . . . .
H00U H 0.354065 0.214879 0.228637 0.037 Uiso 1 1 calc R U . . .
C00V C 0.62005(19) 0.3960(6) 0.1111(3) 0.0300(14) Uani 1 1 d . . . . .
H00V H 0.627503 0.469601 0.135250 0.036 Uiso 1 1 calc R U . . .
C00W C 0.6749(2) 0.0596(6) 0.3230(3) 0.0312(14) Uani 1 1 d . . . . .
H00W H 0.670585 -0.002959 0.294435 0.037 Uiso 1 1 calc R U . . .
C00X C 0.6868(2) 0.7000(6) 0.2288(3) 0.0338(15) Uani 1 1 d . . . . .
H00X H 0.698868 0.648712 0.208833 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.6693(2) 0.5756(6) 0.3052(3) 0.0341(15) Uani 1 1 d . . . . .
H00Y H 0.658964 0.519813 0.271989 0.041 Uiso 1 1 calc R U . . .
C00Z C 0.6781(2) 0.0414(6) 0.3854(3) 0.0331(15) Uani 1 1 d . . . . .
H00Z H 0.676295 -0.033777 0.399272 0.040 Uiso 1 1 calc R U . . .
C010 C 0.5293(2) 0.8403(6) 0.0923(3) 0.0316(14) Uani 1 1 d . . . . .
C011 C 0.4916(2) 0.3867(6) 0.1497(4) 0.0365(16) Uani 1 1 d . . . . .
H011 H 0.500194 0.453431 0.175432 0.044 Uiso 1 1 calc R U . . .
C012 C 0.4589(2) 0.7253(6) 0.0929(3) 0.0302(14) Uani 1 1 d . . . . .
C013 C 0.6326(2) 0.4142(6) 0.5449(3) 0.0347(15) Uani 1 1 d . . . . .
H013 H 0.638502 0.339835 0.529036 0.042 Uiso 1 1 calc R U . . .
C014 C 0.5271(2) 0.0777(6) 0.4531(3) 0.0353(15) Uani 1 1 d . . . . .
H014 H 0.548346 0.117550 0.487666 0.042 Uiso 1 1 calc R U . . .
C015 C 0.6382(2) 0.9078(6) 0.1029(3) 0.0294(14) Uani 1 1 d . . . . .
H015 H 0.640359 0.982893 0.124695 0.035 Uiso 1 1 calc R U . . .
C016 C 0.5026(2) 0.2490(6) 0.0821(3) 0.0328(15) Uani 1 1 d . . . . .
H016 H 0.518776 0.219862 0.060510 0.039 Uiso 1 1 calc R U . . .
C017 C 0.35306(19) 0.1299(6) 0.1488(3) 0.0288(13) Uani 1 1 d . . . . .
H017 H 0.353522 0.048588 0.136329 0.035 Uiso 1 1 calc R U . . .
C018 C 0.6681(2) 0.4932(6) 0.5544(3) 0.0317(14) Uani 1 1 d . . . . .
H018 H 0.662988 0.565545 0.573156 0.038 Uiso 1 1 calc R U . . .
C019 C 0.4552(2) 0.3295(6) 0.1449(3) 0.0348(15) Uani 1 1 d . . . . .
H019 H 0.439186 0.358278 0.166755 0.042 Uiso 1 1 calc R U . . .
C01A C 0.6761(2) 0.1880(6) 0.2348(3) 0.0321(14) Uani 1 1 d . . . . .
H01A H 0.688299 0.137222 0.214786 0.038 Uiso 1 1 calc R U . . .
C01B C 0.6992(2) 0.7347(6) 0.4025(3) 0.0332(15) Uani 1 1 d . . . . .
H01B H 0.709545 0.790296 0.435792 0.040 Uiso 1 1 calc R U . . .
C01C C 0.4187(2) 0.1416(6) 0.3206(3) 0.0349(15) Uani 1 1 d . . . . .
H01C H 0.407131 0.202342 0.335562 0.042 Uiso 1 1 calc R U . . .
C01D C 0.5525(2) 0.4133(6) 0.1192(4) 0.0370(16) Uani 1 1 d . . . . .
H01D H 0.553276 0.493817 0.116869 0.044 Uiso 1 1 calc R U . . .
C01E C 0.7166(2) 0.9231(6) 0.0876(3) 0.0332(15) Uani 1 1 d . . . . .
H31 H 0.718271 0.849678 0.067427 0.040 Uiso 1 1 calc R U . . .
H32 H 0.741847 0.968066 0.093033 0.040 Uiso 1 1 calc R U . . .
C01F C 0.4894(2) 0.6691(6) 0.0806(3) 0.0327(14) Uani 1 1 d . . . . .
H01F H 0.486459 0.589889 0.071876 0.039 Uiso 1 1 calc R U . . .
C01G C 0.6849(2) 0.6134(6) 0.4813(3) 0.0352(15) Uani 1 1 d . . . . .
H01G H 0.699933 0.662508 0.516517 0.042 Uiso 1 1 calc R U . . .
C01H C 0.6796(2) -0.0206(6) 0.5725(3) 0.0322(15) Uani 1 1 d . . . . .
H01H H 0.677632 0.049607 0.595925 0.039 Uiso 1 1 calc R U . . .
C01I C 0.4589(2) 0.0798(6) 0.3625(3) 0.0321(14) Uani 1 1 d . . . . .
C01J C 0.5243(2) 0.4562(7) 0.4115(3) 0.0374(16) Uani 1 1 d . . . . .
C01K C 0.4617(2) 0.4719(7) 0.3118(3) 0.0397(17) Uani 1 1 d . . . . .
H01K H 0.444287 0.442732 0.270169 0.048 Uiso 1 1 calc R U . . .
C01L C 0.65548(19) 0.3144(6) 0.1417(3) 0.0274(13) Uani 1 1 d . . . . .
H01L H 0.648806 0.242969 0.115564 0.033 Uiso 1 1 calc R U . . .
C01M C 0.3184(2) 0.6256(7) 0.1819(3) 0.0372(16) Uani 1 1 d . . . . .
H33 H 0.317987 0.630450 0.225285 0.045 Uiso 1 1 calc R U . . .
H34 H 0.316413 0.544636 0.169136 0.045 Uiso 1 1 calc R U . . .
C01N C 0.4028(2) 0.1701(6) 0.1015(3) 0.0321(14) Uani 1 1 d . . . . .
H01N H 0.386116 0.127156 0.064210 0.039 Uiso 1 1 calc R U . . .
C01O C 0.35962(19) 0.6721(6) 0.1177(3) 0.0311(14) Uani 1 1 d . . . . .
H01O H 0.356647 0.591196 0.103156 0.037 Uiso 1 1 calc R U . . .
C01P C 0.4232(2) 0.1272(7) 0.2158(3) 0.0354(15) Uani 1 1 d . . . . .
H01E H 0.435033 0.058514 0.204477 0.042 Uiso 1 1 calc R U . . .
H35 H 0.446489 0.179658 0.240391 0.042 Uiso 1 1 calc R U . . .
C01Q C 0.4914(2) 0.1349(6) 0.4128(3) 0.0353(15) Uani 1 1 d . . . . .
H01Q H 0.488978 0.213777 0.419405 0.042 Uiso 1 1 calc R U . . .
C01R C 0.6110(2) 0.4176(7) 0.0405(3) 0.0338(15) Uani 1 1 d . . . . .
H17 H 0.587963 0.473718 0.021812 0.041 Uiso 1 1 calc R U . . .
H18 H 0.602152 0.346236 0.015438 0.041 Uiso 1 1 calc R U . . .
C01S C 0.6221(2) 0.8137(7) 0.1785(3) 0.0373(16) Uani 1 1 d . . . . .
H36 H 0.611443 0.739179 0.185173 0.045 Uiso 1 1 calc R U . . .
H29 H 0.614292 0.872111 0.202950 0.045 Uiso 1 1 calc R U . . .
C01T C 0.6962(2) 0.3644(7) 0.1429(3) 0.0340(15) Uani 1 1 d . . . . .
H19 H 0.703289 0.435997 0.168027 0.041 Uiso 1 1 calc R U . . .
H20 H 0.719725 0.310266 0.163388 0.041 Uiso 1 1 calc R U . . .
C01U C 0.6685(2) 0.5541(6) 0.3651(3) 0.0331(14) Uani 1 1 d . . . . .
H01U H 0.657489 0.483866 0.371765 0.040 Uiso 1 1 calc R U . . .
C01V C 0.6893(2) 0.3868(7) 0.0732(3) 0.0383(16) Uani 1 1 d . . . . .
H01I H 0.685273 0.313429 0.050032 0.046 Uiso 1 1 calc R U . . .
H01J H 0.714662 0.423449 0.072767 0.046 Uiso 1 1 calc R U . . .
C01W C 0.3122(2) 0.1837(7) 0.1017(3) 0.0372(16) Uani 1 1 d . . . . .
H37 H 0.310422 0.180840 0.056934 0.045 Uiso 1 1 calc R U . . .
H30 H 0.310684 0.264077 0.113349 0.045 Uiso 1 1 calc R U . . .
C01X C 0.6833(2) 0.6317(6) 0.4149(3) 0.0312(14) Uani 1 1 d . . . . .
C01Y C 0.4276(2) 0.6812(7) 0.2015(3) 0.0353(15) Uani 1 1 d . . . . .
H01M H 0.439068 0.750788 0.227366 0.042 Uiso 1 1 calc R U . . .
H38 H 0.451235 0.630503 0.206126 0.042 Uiso 1 1 calc R U . . .
C01Z C 0.6510(2) 0.4630(7) 0.0372(4) 0.0413(17) Uani 1 1 d . . . . .
H21 H 0.656806 0.540179 0.056237 0.050 Uiso 1 1 calc R U . . .
H22 H 0.646456 0.469231 -0.008825 0.050 Uiso 1 1 calc R U . . .
C020 C 0.6438(2) -0.0991(6) 0.5657(3) 0.0319(14) Uani 1 1 d . . . . .
H020 H 0.646592 -0.170901 0.544236 0.038 Uiso 1 1 calc R U . . .
C021 C 0.4643(2) 0.8403(7) 0.1058(4) 0.0394(16) Uani 1 1 d . . . . .
H021 H 0.443879 0.880872 0.115053 0.047 Uiso 1 1 calc R U . . .
C022 C 0.5654(2) 0.9060(7) 0.0887(4) 0.0386(17) Uani 1 1 d . . . . .
H022 H 0.562719 0.982550 0.074285 0.046 Uiso 1 1 calc R U . . .
C023 C 0.6359(2) 0.9281(6) 0.0359(3) 0.0333(15) Uani 1 1 d . . . . .
H02A H 0.611222 0.975850 0.010751 0.040 Uiso 1 1 calc R U . . .
H02B H 0.632902 0.854795 0.012983 0.040 Uiso 1 1 calc R U . . .
C024 C 0.5124(2) 0.5528(7) 0.4331(3) 0.0427(18) Uani 1 1 d . . . . .
H024 H 0.529429 0.580990 0.475097 0.051 Uiso 1 1 calc R U . . .
C025 C 0.5702(2) -0.1025(6) 0.4904(4) 0.0406(17) Uani 1 1 d . . . . .
H025 H 0.569059 -0.181229 0.498821 0.049 Uiso 1 1 calc R U . . .
C026 C 0.4983(2) 0.4153(7) 0.3501(3) 0.0414(17) Uani 1 1 d . . . . .
H026 H 0.505830 0.347841 0.334504 0.050 Uiso 1 1 calc R U . . .
C027 C 0.6883(2) 0.1121(6) 0.4965(3) 0.0368(16) Uani 1 1 d . . . . .
H027 H 0.702179 0.163908 0.530950 0.044 Uiso 1 1 calc R U . . .
C028 C 0.2826(2) 0.6958(9) 0.0651(4) 0.048(2) Uani 1 1 d . . . . .
H02C H 0.277913 0.618206 0.046582 0.058 Uiso 1 1 calc R U . . .
H02D H 0.259530 0.744793 0.035978 0.058 Uiso 1 1 calc R U . . .
C029 C 0.4988(2) 0.8978(6) 0.1053(4) 0.0420(18) Uani 1 1 d . . . . .
H029 H 0.501664 0.977011 0.113922 0.050 Uiso 1 1 calc R U . . .
C02A C 0.3225(2) 0.0660(8) 0.2248(4) 0.0431(18) Uani 1 1 d . . . . .
H02E H 0.324709 0.073241 0.269680 0.052 Uiso 1 1 calc R U . . .
H02F H 0.325329 -0.015210 0.216131 0.052 Uiso 1 1 calc R U . . .
C02B C 0.5575(3) 1.1801(10) 0.2932(4) 0.060(3) Uani 1 1 d . . . . .
H02G H 0.556888 1.188468 0.335777 0.091 Uiso 1 1 calc R U . . .
H02H H 0.538339 1.235252 0.262964 0.091 Uiso 1 1 calc R U . . .
H02I H 0.586151 1.193567 0.297021 0.091 Uiso 1 1 calc R U . . .
C02C C 0.2818(2) 0.6927(8) 0.1325(4) 0.0426(18) Uani 1 1 d . . . . .
H14 H 0.282720 0.771418 0.148312 0.051 Uiso 1 1 calc R U . . .
H15 H 0.255018 0.658075 0.128578 0.051 Uiso 1 1 calc R U . . .
C02D C 0.4101(2) 0.6339(7) 0.2928(3) 0.0358(16) Uani 1 1 d . . . . .
H02J H 0.394115 0.675767 0.310511 0.043 Uiso 1 1 calc R U . . .
C02E C 0.5637(2) 0.3923(7) 0.4544(4) 0.0422(18) Uani 1 1 d . . . . .
H02K H 0.565979 0.311813 0.456003 0.051 Uiso 1 1 calc R U . . .
C02F C 0.6089(2) 0.2874(7) 0.1889(3) 0.0380(16) Uani 1 1 d . . . . .
H39 H 0.603050 0.330003 0.221938 0.046 Uiso 1 1 calc R U . . .
H40 H 0.599485 0.207967 0.188174 0.046 Uiso 1 1 calc R U . . .
C02G C 0.7220(2) -0.0759(7) 0.6099(3) 0.0408(17) Uani 1 1 d . . . . .
H16 H 0.744918 -0.022749 0.613971 0.049 Uiso 1 1 calc R U . . .
H23 H 0.724819 -0.144992 0.587124 0.049 Uiso 1 1 calc R U . . .
C02H C 0.7069(2) 0.4212(8) 0.6655(3) 0.047(2) Uani 1 1 d . . . . .
H24 H 0.733084 0.383427 0.695095 0.056 Uiso 1 1 calc R U . . .
H02L H 0.704759 0.494402 0.685449 0.056 Uiso 1 1 calc R U . . .
C02I C 0.3243(2) 0.7407(8) 0.0684(4) 0.0432(18) Uani 1 1 d . . . . .
H02M H 0.325125 0.734187 0.025340 0.052 Uiso 1 1 calc R U . . .
H02N H 0.327523 0.821814 0.081042 0.052 Uiso 1 1 calc R U . . .
C02J C 0.6765(2) 0.9882(7) 0.0417(3) 0.0368(16) Uani 1 1 d . . . . .
H02O H 0.677051 1.066101 0.058462 0.044 Uiso 1 1 calc R U . . .
H02P H 0.676532 0.994383 -0.001908 0.044 Uiso 1 1 calc R U . . .
C02K C 0.2796(2) 0.1117(8) 0.1763(4) 0.047(2) Uani 1 1 d . . . . .
H02Q H 0.257003 0.062813 0.177847 0.056 Uiso 1 1 calc R U . . .
H02R H 0.275463 0.189227 0.189570 0.056 Uiso 1 1 calc R U . . .
C02L C 0.7098(2) 0.4452(7) 0.6010(3) 0.0416(18) Uani 1 1 d . . . . .
H02S H 0.732558 0.500373 0.607566 0.050 Uiso 1 1 calc R U . . .
H02T H 0.716032 0.374223 0.583286 0.050 Uiso 1 1 calc R U . . .
C02M C 0.4758(2) 0.6101(7) 0.3947(3) 0.0423(18) Uani 1 1 d . . . . .
H02U H 0.468350 0.677148 0.410800 0.051 Uiso 1 1 calc R U . . .
C02N C 0.6157(2) 0.5306(9) 0.4537(4) 0.049(2) Uani 1 1 d . . . . .
H41 H 0.605301 0.499481 0.409222 0.058 Uiso 1 1 calc R U . . .
H02V H 0.608214 0.612096 0.451131 0.058 Uiso 1 1 calc R U . . .
C02O C 0.2761(2) 0.1154(8) 0.1063(4) 0.0453(19) Uani 1 1 d . . . . .
H25 H 0.276585 0.036948 0.090905 0.054 Uiso 1 1 calc R U . . .
H26 H 0.248937 0.150289 0.077798 0.054 Uiso 1 1 calc R U . . .
C02P C 0.6441(2) -0.1278(7) 0.6306(3) 0.0387(17) Uani 1 1 d . . . . .
H02W H 0.621463 -0.182704 0.625141 0.046 Uiso 1 1 calc R U . . .
H02$ H 0.639298 -0.058315 0.651195 0.046 Uiso 1 1 calc R U . . .
C02Q C 0.7247(2) -0.1074(8) 0.6781(3) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.751050 -0.149721 0.702281 0.055 Uiso 1 1 calc R U . . .
H02: H 0.725466 -0.036946 0.702431 0.055 Uiso 1 1 calc R U . . .
C02R C 0.4641(3) -0.0348(7) 0.3541(4) 0.051(2) Uani 1 1 d . . . . .
H42 H 0.442480 -0.075463 0.320564 0.062 Uiso 1 1 calc R U . . .
C02S C 0.5010(3) -0.0912(7) 0.3944(4) 0.051(2) Uani 1 1 d . . . . .
H43 H 0.504320 -0.169355 0.387190 0.061 Uiso 1 1 calc R U . . .
C02T C 0.6279(2) 0.3937(8) 0.6081(4) 0.0459(19) Uani 1 1 d . . . . .
H2 H 0.605054 0.338207 0.600884 0.055 Uiso 1 1 calc R U . . .
H3 H 0.620569 0.465564 0.623654 0.055 Uiso 1 1 calc R U . . .
C02U C 0.6873(3) -0.1797(8) 0.6736(4) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.688796 -0.191045 0.717831 0.058 Uiso 1 1 calc R U . . .
H5 H 0.689535 -0.255332 0.656170 0.058 Uiso 1 1 calc R U . . .
C02V C 0.6698(3) 0.3473(8) 0.6589(4) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.668130 0.342625 0.701447 0.061 Uiso 1 1 calc R U . . .
H7 H 0.674285 0.269593 0.646413 0.061 Uiso 1 1 calc R U . . .
C02W C 0.6232(2) 0.0085(10) 0.4730(4) 0.060(3) Uani 1 1 d . . . . .
H27 H 0.612646 0.086490 0.459425 0.072 Uiso 1 1 calc R U . . .
H28 H 0.613307 -0.040727 0.434106 0.072 Uiso 1 1 calc R U . . .
C02X C 0.5645(3) 0.9446(9) 0.2930(4) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.590947 0.946576 0.286923 0.070 Uiso 1 1 calc R U . . .
H9 H 0.572719 0.949175 0.340279 0.070 Uiso 1 1 calc R U . . .
C02Y C 0.5479(3) 0.8318(10) 0.2744(7) 0.087(4) Uani 1 1 d . . . . .
H10 H 0.522361 0.826227 0.283046 0.105 Uiso 1 1 calc R U . . .
H11 H 0.538388 0.826363 0.226860 0.105 Uiso 1 1 calc R U . . .
C02Z C 0.5724(4) 0.7330(11) 0.3016(8) 0.095(4) Uani 1 1 d . . . . .
H12 H 0.581266 0.737125 0.349119 0.114 Uiso 1 1 calc R U . . .
H13 H 0.598177 0.739031 0.293887 0.114 Uiso 1 1 calc R U . . .
C030 C 0.5430(4) 1.0528(14) 0.2662(10) 0.138(8) Uani 1 1 d . . . . .
H03A H 0.514353 1.044306 0.264482 0.166 Uiso 1 1 calc R U . . .
H03B H 0.539568 1.054071 0.220629 0.166 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C01N N002 C017 114.3(5) . . ?
C01N N002 C01P 113.3(5) . . ?
C017 N002 C01P 102.0(5) . . ?
C01D N003 C00V 114.8(6) . . ?
C01D N003 C02F 113.9(6) . . ?
C00V N003 C02F 105.2(5) . . ?
C00X N004 C00J 111.6(5) . . ?
C00X N004 C01S 113.3(6) . . ?
C00J N004 C01S 106.4(5) . . ?
C02D N005 C00S 114.0(5) . . ?
C02D N005 C01Y 113.7(5) . . ?
C00S N005 C01Y 101.8(5) . . ?
C01A N006 C01L 113.5(5) . . ?
C01A N006 C02F 113.3(5) . . ?
C01L N006 C02F 104.4(5) . . ?
C027 N007 C01H 114.3(6) . . ?
C027 N007 C02W 113.7(6) . . ?
C01H N007 C02W 105.0(6) . . ?
C015 N008 C022 112.8(5) . . ?
C015 N008 C01S 103.3(5) . . ?
C022 N008 C01S 112.0(6) . . ?
C00O N009 C01Y 114.3(5) . . ?
C00O N009 C01O 113.2(5) . . ?
C01Y N009 C01O 105.8(5) . . ?
C025 N00A C020 112.9(6) . . ?
C025 N00A C02W 112.8(6) . . ?
C020 N00A C02W 103.7(6) . . ?
C018 N00B C01G 113.6(5) . . ?
C018 N00B C02N 103.4(5) . . ?
C01G N00B C02N 112.2(6) . . ?
C02E N00C C013 115.4(6) . . ?
C02E N00C C02N 113.5(6) . . ?
C013 N00C C02N 105.8(5) . . ?
C00U N00D C01P 106.4(5) . . ?
C00U N00D C01C 113.7(5) . . ?
C01P N00D C01C 113.3(5) . . ?
C00P C00E C00Z 118.0(6) . . ?
C00P C00E C027 120.8(6) . . ?
C00Z C00E C027 121.2(6) . . ?
C011 C00F C016 118.5(6) . . ?
C011 C00F C01D 121.2(7) . . ?
C016 C00F C01D 120.2(6) . . ?
C00Y C00G C00T 117.7(6) . . ?
C00Y C00G C00X 121.4(6) . . ?
C00T C00G C00X 120.9(6) . . ?
C00L C00H C00P 121.8(7) . . ?
C00L C00H H00H 119.1 . . ?
C00P C00H H00H 119.1 . . ?
C00N C00I C019 118.7(6) . . ?
C00N C00I C01N 120.5(6) . . ?
C019 C00I C01N 120.8(6) . . ?
N004 C00J C015 101.8(5) . . ?
N004 C00J C00Q 118.1(5) . . ?
C015 C00J C00Q 110.6(6) . . ?
N004 C00J H00J 108.6 . . ?
C015 C00J H00J 108.6 . . ?
C00Q C00J H00J 108.6 . . ?
C014 C00K C02S 118.1(7) . . ?
C014 C00K C025 123.1(6) . . ?
C02S C00K C025 118.7(7) . . ?
C00H C00L C00W 118.3(6) . . ?
C00H C00L C01A 121.8(6) . . ?
C00W C00L C01A 119.9(6) . . ?
C010 C00M C01F 120.8(7) . . ?
C010 C00M H00M 119.6 . . ?
C01F C00M H00M 119.6 . . ?
C00I C00N C016 121.1(7) . . ?
C00I C00N H00N 119.5 . . ?
C016 C00N H00N 119.5 . . ?
N009 C00O C012 113.3(6) . . ?
N009 C00O H00O 123.3 . . ?
C012 C00O H00O 123.3 . . ?
C00H C00P C00E 120.4(6) . . ?
C00H C00P H00P 119.8 . . ?
C00E C00P H00P 119.8 . . ?
C01E C00Q C00J 107.7(5) . . ?
C01E C00Q H00A 110.2 . . ?
C00J C00Q H00A 110.2 . . ?
C01E C00Q H00B 110.2 . . ?
C00J C00Q H00B 110.2 . . ?
H00A C00Q H00B 108.5 . . ?
C02M C00R C01K 117.9(7) . . ?
C02M C00R C02D 120.9(7) . . ?
C01K C00R C02D 121.2(6) . . ?
N005 C00S C01O 100.8(5) . . ?
N005 C00S C01M 118.4(6) . . ?
C01O C00S C01M 111.5(5) . . ?
N005 C00S H00S 108.6 . . ?
C01O C00S H00S 108.6 . . ?
C01M C00S H00S 108.6 . . ?
C01B C00T C00G 120.7(7) . . ?
C01B C00T H00T 119.7 . . ?
C00G C00T H00T 119.7 . . ?
N00D C00U C02A 117.0(6) . . ?
N00D C00U C017 102.0(5) . . ?
C02A C00U C017 111.7(6) . . ?
N00D C00U H00U 108.6 . . ?
C02A C00U H00U 108.6 . . ?
C017 C00U H00U 108.6 . . ?
N003 C00V C01L 100.9(5) . . ?
N003 C00V C01R 116.9(5) . . ?
C01L C00V C01R 111.7(6) . . ?
N003 C00V H00V 108.9 . . ?
C01L C00V H00V 108.9 . . ?
C01R C00V H00V 108.9 . . ?
C00Z C00W C00L 120.3(6) . . ?
C00Z C00W H00W 119.8 . . ?
C00L C00W H00W 119.8 . . ?
N004 C00X C00G 113.0(6) . . ?
N004 C00X H00X 123.5 . . ?
C00G C00X H00X 123.5 . . ?
C00G C00Y C01U 121.1(6) . . ?
C00G C00Y H00Y 119.5 . . ?
C01U C00Y H00Y 119.5 . . ?
C00W C00Z C00E 121.1(6) . . ?
C00W C00Z H00Z 119.4 . . ?
C00E C00Z H00Z 119.4 . . ?
C00M C010 C029 118.2(6) . . ?
C00M C010 C022 122.3(6) . . ?
C029 C010 C022 119.5(6) . . ?
C00F C011 C019 121.1(7) . . ?
C00F C011 H011 119.5 . . ?
C019 C011 H011 119.5 . . ?
C01F C012 C021 117.7(7) . . ?
C01F C012 C00O 121.0(6) . . ?
C021 C012 C00O 121.1(6) . . ?
N00C C013 C018 102.8(6) . . ?
N00C C013 C02T 116.8(6) . . ?
C018 C013 C02T 111.7(6) . . ?
N00C C013 H013 108.4 . . ?
C018 C013 H013 108.4 . . ?
C02T C013 H013 108.4 . . ?
C00K C014 C01Q 121.5(7) . . ?
C00K C014 H014 119.3 . . ?
C01Q C014 H014 119.3 . . ?
N008 C015 C023 118.1(5) . . ?
N008 C015 C00J 101.3(5) . . ?
C023 C015 C00J 111.0(6) . . ?
N008 C015 H015 108.7 . . ?
C023 C015 H015 108.7 . . ?
C00J C015 H015 108.7 . . ?
C00F C016 C00N 120.5(6) . . ?
C00F C016 H016 119.8 . . ?
C00N C016 H016 119.8 . . ?
N002 C017 C00U 101.1(5) . . ?
N002 C017 C01W 118.1(6) . . ?
C00U C017 C01W 111.3(5) . . ?
N002 C017 H017 108.6 . . ?
C00U C017 H017 108.6 . . ?
C01W C017 H017 108.6 . . ?
N00B C018 C013 101.7(5) . . ?
N00B C018 C02L 118.7(6) . . ?
C013 C018 C02L 111.8(6) . . ?
N00B C018 H018 108.1 . . ?
C013 C018 H018 108.1 . . ?
C02L C018 H018 108.1 . . ?
C00I C019 C011 120.1(7) . . ?
C00I C019 H019 119.9 . . ?
C011 C019 H019 119.9 . . ?
N006 C01A C00L 113.4(6) . . ?
N006 C01A H01A 123.3 . . ?
C00L C01A H01A 123.3 . . ?
C00T C01B C01X 121.8(6) . . ?
C00T C01B H01B 119.1 . . ?
C01X C01B H01B 119.1 . . ?
N00D C01C C01I 112.1(6) . . ?
N00D C01C H01C 123.9 . . ?
C01I C01C H01C 123.9 . . ?
N003 C01D C00F 112.6(6) . . ?
N003 C01D H01D 123.7 . . ?
C00F C01D H01D 123.7 . . ?
C00Q C01E C02J 112.0(6) . . ?
C00Q C01E H31 109.2 . . ?
C02J C01E H31 109.2 . . ?
C00Q C01E H32 109.2 . . ?
C02J C01E H32 109.2 . . ?
H31 C01E H32 107.9 . . ?
C012 C01F C00M 121.5(7) . . ?
C012 C01F H01F 119.3 . . ?
C00M C01F H01F 119.3 . . ?
N00B C01G C01X 115.4(6) . . ?
N00B C01G H01G 122.3 . . ?
C01X C01G H01G 122.3 . . ?
N007 C01H C020 101.7(5) . . ?
N007 C01H C02G 116.4(6) . . ?
C020 C01H C02G 111.7(6) . . ?
N007 C01H H01H 108.9 . . ?
C020 C01H H01H 108.9 . . ?
C02G C01H H01H 108.9 . . ?
C02R C01I C01Q 117.2(7) . . ?
C02R C01I C01C 121.4(6) . . ?
C01Q C01I C01C 121.3(7) . . ?
C024 C01J C026 118.4(7) . . ?
C024 C01J C02E 120.8(6) . . ?
C026 C01J C02E 120.8(7) . . ?
C026 C01K C00R 120.6(7) . . ?
C026 C01K H01K 119.7 . . ?
C00R C01K H01K 119.7 . . ?
N006 C01L C00V 102.5(5) . . ?
N006 C01L C01T 117.6(5) . . ?
C00V C01L C01T 110.3(6) . . ?
N006 C01L H01L 108.7 . . ?
C00V C01L H01L 108.7 . . ?
C01T C01L H01L 108.7 . . ?
C00S C01M C02C 107.0(6) . . ?
C00S C01M H33 110.3 . . ?
C02C C01M H33 110.3 . . ?
C00S C01M H34 110.3 . . ?
C02C C01M H34 110.3 . . ?
H33 C01M H34 108.6 . . ?
N002 C01N C00I 113.8(5) . . ?
N002 C01N H01N 123.1 . . ?
C00I C01N H01N 123.1 . . ?
N009 C01O C00S 101.7(5) . . ?
N009 C01O C02I 117.1(6) . . ?
C00S C01O C02I 111.1(6) . . ?
N009 C01O H01O 108.9 . . ?
C00S C01O H01O 108.9 . . ?
C02I C01O H01O 108.9 . . ?
N00D C01P N002 106.2(5) . . ?
N00D C01P H01E 110.5 . . ?
N002 C01P H01E 110.5 . . ?
N00D C01P H35 110.5 . . ?
N002 C01P H35 110.5 . . ?
H01E C01P H35 108.7 . . ?
C014 C01Q C01I 121.6(7) . . ?
C014 C01Q H01Q 119.2 . . ?
C01I C01Q H01Q 119.2 . . ?
C00V C01R C01Z 108.3(5) . . ?
C00V C01R H17 110.0 . . ?
C01Z C01R H17 110.0 . . ?
C00V C01R H18 110.0 . . ?
C01Z C01R H18 110.0 . . ?
H17 C01R H18 108.4 . . ?
N008 C01S N004 106.0(5) . . ?
N008 C01S H36 110.5 . . ?
N004 C01S H36 110.5 . . ?
N008 C01S H29 110.5 . . ?
N004 C01S H29 110.5 . . ?
H36 C01S H29 108.7 . . ?
C01V C01T C01L 107.5(5) . . ?
C01V C01T H19 110.2 . . ?
C01L C01T H19 110.2 . . ?
C01V C01T H20 110.2 . . ?
C01L C01T H20 110.2 . . ?
H19 C01T H20 108.5 . . ?
C01X C01U C00Y 121.8(7) . . ?
C01X C01U H01U 119.1 . . ?
C00Y C01U H01U 119.1 . . ?
C01T C01V C01Z 112.6(6) . . ?
C01T C01V H01I 109.1 . . ?
C01Z C01V H01I 109.1 . . ?
C01T C01V H01J 109.1 . . ?
C01Z C01V H01J 109.1 . . ?
H01I C01V H01J 107.8 . . ?
C017 C01W C02O 107.0(6) . . ?
C017 C01W H37 110.3 . . ?
C02O C01W H37 110.3 . . ?
C017 C01W H30 110.3 . . ?
C02O C01W H30 110.3 . . ?
H37 C01W H30 108.6 . . ?
C01U C01X C01B 117.0(6) . . ?
C01U C01X C01G 125.0(6) . . ?
C01B C01X C01G 118.0(6) . . ?
N009 C01Y N005 106.4(5) . . ?
N009 C01Y H01M 110.5 . . ?
N005 C01Y H01M 110.5 . . ?
N009 C01Y H38 110.5 . . ?
N005 C01Y H38 110.5 . . ?
H01M C01Y H38 108.6 . . ?
C01R C01Z C01V 112.5(6) . . ?
C01R C01Z H21 109.1 . . ?
C01V C01Z H21 109.1 . . ?
C01R C01Z H22 109.1 . . ?
C01V C01Z H22 109.1 . . ?
H21 C01Z H22 107.8 . . ?
N00A C020 C02P 117.9(6) . . ?
N00A C020 C01H 100.5(5) . . ?
C02P C020 C01H 111.5(6) . . ?
N00A C020 H020 108.8 . . ?
C02P C020 H020 108.8 . . ?
C01H C020 H020 108.8 . . ?
C012 C021 C029 121.2(7) . . ?
C012 C021 H021 119.4 . . ?
C029 C021 H021 119.4 . . ?
N008 C022 C010 114.7(6) . . ?
N008 C022 H022 122.7 . . ?
C010 C022 H022 122.7 . . ?
C015 C023 C02J 108.9(5) . . ?
C015 C023 H02A 109.9 . . ?
C02J C023 H02A 109.9 . . ?
C015 C023 H02B 109.9 . . ?
C02J C023 H02B 109.9 . . ?
H02A C023 H02B 108.3 . . ?
C01J C024 C02M 121.1(7) . . ?
C01J C024 H024 119.5 . . ?
C02M C024 H024 119.5 . . ?
N00A C025 C00K 113.0(6) . . ?
N00A C025 H025 123.5 . . ?
C00K C025 H025 123.5 . . ?
C01K C026 C01J 120.8(7) . . ?
C01K C026 H026 119.6 . . ?
C01J C026 H026 119.6 . . ?
N007 C027 C00E 114.3(6) . . ?
N007 C027 H027 122.8 . . ?
C00E C027 H027 122.9 . . ?
C02I C028 C02C 111.7(6) . . ?
C02I C028 H02C 109.3 . . ?
C02C C028 H02C 109.3 . . ?
C02I C028 H02D 109.3 . . ?
C02C C028 H02D 109.3 . . ?
H02C C028 H02D 107.9 . . ?
C021 C029 C010 120.6(7) . . ?
C021 C029 H029 119.7 . . ?
C010 C029 H029 119.7 . . ?
C00U C02A C02K 108.3(6) . . ?
C00U C02A H02E 110.0 . . ?
C02K C02A H02E 110.0 . . ?
C00U C02A H02F 110.0 . . ?
C02K C02A H02F 110.0 . . ?
H02E C02A H02F 108.4 . . ?
C030 C02B H02G 109.5 . . ?
C030 C02B H02H 109.5 . . ?
H02G C02B H02H 109.5 . . ?
C030 C02B H02I 109.5 . . ?
H02G C02B H02I 109.5 . . ?
H02H C02B H02I 109.5 . . ?
C01M C02C C028 112.7(6) . . ?
C01M C02C H14 109.0 . . ?
C028 C02C H14 109.0 . . ?
C01M C02C H15 109.0 . . ?
C028 C02C H15 109.0 . . ?
H14 C02C H15 107.8 . . ?
N005 C02D C00R 113.5(6) . . ?
N005 C02D H02J 123.3 . . ?
C00R C02D H02J 123.3 . . ?
N00C C02E C01J 112.3(6) . . ?
N00C C02E H02K 123.9 . . ?
C01J C02E H02K 123.9 . . ?
N006 C02F N003 106.5(5) . . ?
N006 C02F H39 110.4 . . ?
N003 C02F H39 110.4 . . ?
N006 C02F H40 110.4 . . ?
N003 C02F H40 110.4 . . ?
H39 C02F H40 108.6 . . ?
C01H C02G C02Q 107.6(6) . . ?
C01H C02G H16 110.2 . . ?
C02Q C02G H16 110.2 . . ?
C01H C02G H23 110.2 . . ?
C02Q C02G H23 110.2 . . ?
H16 C02G H23 108.5 . . ?
C02V C02H C02L 113.8(6) . . ?
C02V C02H H24 108.8 . . ?
C02L C02H H24 108.8 . . ?
C02V C02H H02L 108.8 . . ?
C02L C02H H02L 108.8 . . ?
H24 C02H H02L 107.7 . . ?
C01O C02I C028 108.8(6) . . ?
C01O C02I H02M 109.9 . . ?
C028 C02I H02M 109.9 . . ?
C01O C02I H02N 109.9 . . ?
C028 C02I H02N 109.9 . . ?
H02M C02I H02N 108.3 . . ?
C023 C02J C01E 111.9(6) . . ?
C023 C02J H02O 109.2 . . ?
C01E C02J H02O 109.2 . . ?
C023 C02J H02P 109.2 . . ?
C01E C02J H02P 109.2 . . ?
H02O C02J H02P 107.9 . . ?
C02O C02K C02A 112.6(6) . . ?
C02O C02K H02Q 109.1 . . ?
C02A C02K H02Q 109.1 . . ?
C02O C02K H02R 109.1 . . ?
C02A C02K H02R 109.1 . . ?
H02Q C02K H02R 107.8 . . ?
C018 C02L C02H 108.1(6) . . ?
C018 C02L H02S 110.1 . . ?
C02H C02L H02S 110.1 . . ?
C018 C02L H02T 110.1 . . ?
C02H C02L H02T 110.1 . . ?
H02S C02L H02T 108.4 . . ?
C00R C02M C024 121.3(7) . . ?
C00R C02M H02U 119.3 . . ?
C024 C02M H02U 119.3 . . ?
N00B C02N N00C 105.7(6) . . ?
N00B C02N H41 110.6 . . ?
N00C C02N H41 110.6 . . ?
N00B C02N H02V 110.6 . . ?
N00C C02N H02V 110.6 . . ?
H41 C02N H02V 108.7 . . ?
C01W C02O C02K 111.5(6) . . ?
C01W C02O H25 109.3 . . ?
C02K C02O H25 109.3 . . ?
C01W C02O H26 109.3 . . ?
C02K C02O H26 109.3 . . ?
H25 C02O H26 108.0 . . ?
C020 C02P C02U 108.5(6) . . ?
C020 C02P H02W 110.0 . . ?
C02U C02P H02W 110.0 . . ?
C020 C02P H02$ 110.0 . . ?
C02U C02P H02$ 110.0 . . ?
H02W C02P H02$ 108.4 . . ?
C02U C02Q C02G 111.6(6) . . ?
C02U C02Q H1 109.3 . . ?
C02G C02Q H1 109.3 . . ?
C02U C02Q H02: 109.3 . . ?
C02G C02Q H02: 109.3 . . ?
H1 C02Q H02: 108.0 . . ?
C01I C02R C02S 120.7(7) . . ?
C01I C02R H42 119.7 . . ?
C02S C02R H42 119.7 . . ?
C00K C02S C02R 121.0(8) . . ?
C00K C02S H43 119.5 . . ?
C02R C02S H43 119.5 . . ?
C013 C02T C02V 108.6(6) . . ?
C013 C02T H2 110.0 . . ?
C02V C02T H2 110.0 . . ?
C013 C02T H3 110.0 . . ?
C02V C02T H3 110.0 . . ?
H2 C02T H3 108.3 . . ?
C02Q C02U C02P 114.0(7) . . ?
C02Q C02U H4 108.8 . . ?
C02P C02U H4 108.8 . . ?
C02Q C02U H5 108.8 . . ?
C02P C02U H5 108.8 . . ?
H4 C02U H5 107.7 . . ?
C02H C02V C02T 112.3(7) . . ?
C02H C02V H6 109.1 . . ?
C02T C02V H6 109.1 . . ?
C02H C02V H7 109.1 . . ?
C02T C02V H7 109.1 . . ?
H6 C02V H7 107.9 . . ?
N00A C02W N007 107.0(6) . . ?
N00A C02W H27 110.3 . . ?
N007 C02W H27 110.3 . . ?
N00A C02W H28 110.3 . . ?
N007 C02W H28 110.3 . . ?
H27 C02W H28 108.6 . . ?
C02Y C02X C030 127.0(9) . . ?
C02Y C02X H8 105.6 . . ?
C030 C02X H8 105.6 . . ?
C02Y C02X H9 105.6 . . ?
C030 C02X H9 105.6 . . ?
H8 C02X H9 106.1 . . ?
C02Z C02Y C02X 122.0(9) . . ?
C02Z C02Y H10 106.8 . . ?
C02X C02Y H10 106.8 . . ?
C02Z C02Y H11 106.8 . . ?
C02X C02Y H11 106.8 . . ?
H10 C02Y H11 106.7 . . ?
C02Y C02Z Cl01 121.1(10) . . ?
C02Y C02Z H12 107.1 . . ?
Cl01 C02Z H12 107.1 . . ?
C02Y C02Z H13 107.1 . . ?
Cl01 C02Z H13 107.1 . . ?
H12 C02Z H13 106.8 . . ?
C02X C030 C02B 128.2(11) . . ?
C02X C030 H03A 105.3 . . ?
C02B C030 H03A 105.3 . . ?
C02X C030 H03B 105.3 . . ?
C02B C030 H03B 105.3 . . ?
H03A C030 H03B 106.0 . . ?
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
Cl01 C02Z 1.767(13) . ?
N002 C01N 1.438(8) . ?
N002 C017 1.462(8) . ?
N002 C01P 1.481(8) . ?
N003 C01D 1.445(9) . ?
N003 C00V 1.462(8) . ?
N003 C02F 1.479(8) . ?
N004 C00X 1.473(9) . ?
N004 C00J 1.474(8) . ?
N004 C01S 1.476(8) . ?
N005 C02D 1.450(8) . ?
N005 C00S 1.464(8) . ?
N005 C01Y 1.476(9) . ?
N006 C01A 1.455(9) . ?
N006 C01L 1.456(8) . ?
N006 C02F 1.464(8) . ?
N007 C027 1.438(9) . ?
N007 C01H 1.459(8) . ?
N007 C02W 1.472(9) . ?
N008 C015 1.455(8) . ?
N008 C022 1.463(9) . ?
N008 C01S 1.472(8) . ?
N009 C00O 1.453(9) . ?
N009 C01Y 1.471(8) . ?
N009 C01O 1.477(8) . ?
N00A C025 1.452(9) . ?
N00A C020 1.460(8) . ?
N00A C02W 1.463(10) . ?
N00B C018 1.450(8) . ?
N00B C01G 1.452(9) . ?
N00B C02N 1.482(9) . ?
N00C C02E 1.440(9) . ?
N00C C013 1.453(8) . ?
N00C C02N 1.483(10) . ?
N00D C00U 1.459(8) . ?
N00D C01P 1.464(9) . ?
N00D C01C 1.468(8) . ?
C00E C00P 1.393(10) . ?
C00E C00Z 1.398(10) . ?
C00E C027 1.509(9) . ?
C00F C011 1.376(10) . ?
C00F C016 1.380(10) . ?
C00F C01D 1.508(10) . ?
C00G C00Y 1.386(10) . ?
C00G C00T 1.404(9) . ?
C00G C00X 1.513(9) . ?
C00H C00L 1.372(10) . ?
C00H C00P 1.390(10) . ?
C00H H00H 0.9500 . ?
C00I C00N 1.376(10) . ?
C00I C019 1.381(10) . ?
C00I C01N 1.517(9) . ?
C00J C015 1.514(9) . ?
C00J C00Q 1.523(9) . ?
C00J H00J 1.0000 . ?
C00K C014 1.363(10) . ?
C00K C02S 1.386(10) . ?
C00K C025 1.521(10) . ?
C00L C00W 1.401(10) . ?
C00L C01A 1.509(9) . ?
C00M C010 1.373(10) . ?
C00M C01F 1.391(10) . ?
C00M H00M 0.9500 . ?
C00N C016 1.396(10) . ?
C00N H00N 0.9500 . ?
C00O C012 1.512(9) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q C01E 1.519(9) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00R C02M 1.375(10) . ?
C00R C01K 1.400(11) . ?
C00R C02D 1.509(10) . ?
C00S C01O 1.507(9) . ?
C00S C01M 1.509(9) . ?
C00S H00S 1.0000 . ?
C00T C01B 1.372(10) . ?
C00T H00T 0.9500 . ?
C00U C02A 1.503(10) . ?
C00U C017 1.503(9) . ?
C00U H00U 1.0000 . ?
C00V C01L 1.492(9) . ?
C00V C01R 1.517(9) . ?
C00V H00V 1.0000 . ?
C00W C00Z 1.389(10) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y C01U 1.391(9) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 C029 1.392(10) . ?
C010 C022 1.510(10) . ?
C011 C019 1.402(10) . ?
C011 H011 0.9500 . ?
C012 C01F 1.376(9) . ?
C012 C021 1.381(10) . ?
C013 C018 1.491(10) . ?
C013 C02T 1.527(10) . ?
C013 H013 1.0000 . ?
C014 C01Q 1.380(10) . ?
C014 H014 0.9500 . ?
C015 C023 1.505(9) . ?
C015 H015 1.0000 . ?
C016 H016 0.9500 . ?
C017 C01W 1.524(9) . ?
C017 H017 1.0000 . ?
C018 C02L 1.512(9) . ?
C018 H018 1.0000 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B C01X 1.410(10) . ?
C01B H01B 0.9500 . ?
C01C C01I 1.516(9) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E C02J 1.559(10) . ?
C01E H31 0.9900 . ?
C01E H32 0.9900 . ?
C01F H01F 0.9500 . ?
C01G C01X 1.498(9) . ?
C01G H01G 0.9500 . ?
C01H C020 1.512(10) . ?
C01H C02G 1.517(9) . ?
C01H H01H 1.0000 . ?
C01I C02R 1.385(11) . ?
C01I C01Q 1.393(9) . ?
C01J C024 1.369(11) . ?
C01J C026 1.393(10) . ?
C01J C02E 1.519(10) . ?
C01K C026 1.385(11) . ?
C01K H01K 0.9500 . ?
C01L C01T 1.531(9) . ?
C01L H01L 1.0000 . ?
C01M C02C 1.527(10) . ?
C01M H33 0.9900 . ?
C01M H34 0.9900 . ?
C01N H01N 0.9500 . ?
C01O C02I 1.511(9) . ?
C01O H01O 1.0000 . ?
C01P H01E 0.9900 . ?
C01P H35 0.9900 . ?
C01Q H01Q 0.9500 . ?
C01R C01Z 1.527(10) . ?
C01R H17 0.9900 . ?
C01R H18 0.9900 . ?
C01S H36 0.9900 . ?
C01S H29 0.9900 . ?
C01T C01V 1.518(9) . ?
C01T H19 0.9900 . ?
C01T H20 0.9900 . ?
C01U C01X 1.376(10) . ?
C01U H01U 0.9500 . ?
C01V C01Z 1.537(10) . ?
C01V H01I 0.9900 . ?
C01V H01J 0.9900 . ?
C01W C02O 1.534(10) . ?
C01W H37 0.9900 . ?
C01W H30 0.9900 . ?
C01Y H01M 0.9900 . ?
C01Y H38 0.9900 . ?
C01Z H21 0.9900 . ?
C01Z H22 0.9900 . ?
C020 C02P 1.503(9) . ?
C020 H020 1.0000 . ?
C021 C029 1.387(11) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 C02J 1.540(9) . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C024 C02M 1.388(10) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 C02I 1.522(10) . ?
C028 C02C 1.539(11) . ?
C028 H02C 0.9900 . ?
C028 H02D 0.9900 . ?
C029 H029 0.9500 . ?
C02A C02K 1.542(10) . ?
C02A H02E 0.9900 . ?
C02A H02F 0.9900 . ?
C02B C030 1.618(19) . ?
C02B H02G 0.9800 . ?
C02B H02H 0.9800 . ?
C02B H02I 0.9800 . ?
C02C H14 0.9900 . ?
C02C H15 0.9900 . ?
C02D H02J 0.9500 . ?
C02E H02K 0.9500 . ?
C02F H39 0.9900 . ?
C02F H40 0.9900 . ?
C02G C02Q 1.553(10) . ?
C02G H16 0.9900 . ?
C02G H23 0.9900 . ?
C02H C02V 1.516(12) . ?
C02H C02L 1.532(10) . ?
C02H H24 0.9900 . ?
C02H H02L 0.9900 . ?
C02I H02M 0.9900 . ?
C02I H02N 0.9900 . ?
C02J H02O 0.9900 . ?
C02J H02P 0.9900 . ?
C02K C02O 1.540(10) . ?
C02K H02Q 0.9900 . ?
C02K H02R 0.9900 . ?
C02L H02S 0.9900 . ?
C02L H02T 0.9900 . ?
C02M H02U 0.9500 . ?
C02N H41 0.9900 . ?
C02N H02V 0.9900 . ?
C02O H25 0.9900 . ?
C02O H26 0.9900 . ?
C02P C02U 1.544(10) . ?
C02P H02W 0.9900 . ?
C02P H02$ 0.9900 . ?
C02Q C02U 1.527(13) . ?
C02Q H1 0.9900 . ?
C02Q H02: 0.9900 . ?
C02R C02S 1.401(11) . ?
C02R H42 0.9500 . ?
C02S H43 0.9500 . ?
C02T C02V 1.541(10) . ?
C02T H2 0.9900 . ?
C02T H3 0.9900 . ?
C02U H4 0.9900 . ?
C02U H5 0.9900 . ?
C02V H6 0.9900 . ?
C02V H7 0.9900 . ?
C02W H27 0.9900 . ?
C02W H28 0.9900 . ?
C02X C02Y 1.441(15) . ?
C02X C030 1.475(17) . ?
C02X H8 0.9900 . ?
C02X H9 0.9900 . ?
C02Y C02Z 1.424(16) . ?
C02Y H10 0.9900 . ?
C02Y H11 0.9900 . ?
C02Z H12 0.9900 . ?
C02Z H13 0.9900 . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
