#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:16:24 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127057.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_7127057
loop_
_publ_author_name
'Picci, Giacomo'
'Kubicki, Maciej'
'Garau, Alessandra'
'Lippolis, Vito'
'Mocci, Rita'
'Porcheddu, Andrea'
'Quesada, Roberto'
'Ricci, Pier Carlo'
'Scorciapino, M. Andrea'
'Caltagirone, Claudia'
_publ_section_title
;
 Simple squaramide receptors for highly efficient anion binding in aqueous
 media and transmembrane transport.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11066
_journal_page_last               11069
_journal_paper_doi               10.1039/d0cc04090h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C20 H14 N4 O2, C16 H36 N, Cl'
_chemical_formula_sum            'C36 H50 Cl N5 O2'
_chemical_formula_weight         620.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-07-30 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.400(2)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   33.3689(8)
_cell_length_b                   22.8121(4)
_cell_length_c                   38.3244(9)
_cell_measurement_reflns_used    13684
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      75.6070
_cell_measurement_theta_min      2.2680
_cell_volume                     27838.1(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            78493
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         2.283
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       needle
_exptl_crystal_F_000             10688
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1601
_refine_ls_number_reflns         25055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0817P)²+90.5773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16616
_reflns_number_total             25055
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04090h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7127055--7127057.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7127057
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.59975(14) 0.5956(2) 0.48752(12) 0.0540(11) Uani 1 1 d . . . . .
O1A O 0.59004(12) 0.64394(15) 0.49454(10) 0.0770(11) Uani 1 1 d . . . . .
C2A C 0.59122(14) 0.5585(2) 0.45329(13) 0.0600(12) Uani 1 1 d . . . . .
O2A O 0.57306(12) 0.56675(17) 0.42081(9) 0.0753(10) Uani 1 1 d . . . . .
C3A C 0.61340(12) 0.51034(19) 0.47654(11) 0.0484(10) Uani 1 1 d . . . . .
N3A N 0.62190(11) 0.45363(17) 0.47411(10) 0.0562(9) Uani 1 1 d . . . . .
H3A H 0.6344 0.4360 0.4950 0.067 Uiso 1 1 calc R U . . .
C31A C 0.61361(14) 0.4182(2) 0.44265(13) 0.0624(12) Uani 1 1 d . . . . .
C32A C 0.60145(15) 0.4393(3) 0.40721(13) 0.0758(16) Uani 1 1 d . . . . .
H32A H 0.5971 0.4802 0.4029 0.091 Uiso 1 1 calc R U . . .
C33A C 0.59548(17) 0.4005(4) 0.37750(17) 0.094(2) Uani 1 1 d . . . . .
H33A H 0.5875 0.4160 0.3534 0.112 Uiso 1 1 calc R U . . .
C34A C 0.60081(18) 0.3411(4) 0.38233(19) 0.097(2) Uani 1 1 d . . . . .
H34A H 0.5965 0.3156 0.3619 0.116 Uiso 1 1 calc R U . . .
C35A C 0.61259(16) 0.3191(3) 0.4177(2) 0.087(2) Uani 1 1 d . . . . .
C36A C 0.62134(18) 0.2622(3) 0.4325(2) 0.104(3) Uani 1 1 d . . . . .
H36A H 0.6191 0.2268 0.4189 0.125 Uiso 1 1 calc R U . . .
C37A C 0.63358(18) 0.2667(3) 0.4696(2) 0.099(2) Uani 1 1 d . . . . .
H37A H 0.6418 0.2351 0.4864 0.119 Uiso 1 1 calc R U . . .
N38A N 0.63208(13) 0.32487(18) 0.47890(14) 0.0733(13) Uani 1 1 d . . . . .
H38A H 0.6384 0.3389 0.5013 0.088 Uiso 1 1 calc R U . . .
C39A C 0.61902(14) 0.3572(3) 0.44732(15) 0.0669(14) Uani 1 1 d . . . . .
C4A C 0.62248(13) 0.54493(18) 0.50791(11) 0.0478(9) Uani 1 1 d . . . . .
N4A N 0.64289(12) 0.53231(15) 0.54257(9) 0.0535(9) Uani 1 1 d . . . . .
H4A H 0.6525 0.4963 0.5471 0.064 Uiso 1 1 calc R U . . .
C41A C 0.65074(13) 0.57014(18) 0.57271(11) 0.0493(10) Uani 1 1 d . . . . .
C42A C 0.65952(14) 0.62964(19) 0.57104(13) 0.0568(11) Uani 1 1 d . . . . .
H42A H 0.6612 0.6462 0.5488 0.068 Uiso 1 1 calc R U . . .
C43A C 0.66583(15) 0.6650(2) 0.60215(15) 0.0649(13) Uani 1 1 d . . . . .
H43A H 0.6716 0.7055 0.6005 0.078 Uiso 1 1 calc R U . . .
C44A C 0.66393(14) 0.6431(2) 0.63488(14) 0.0628(13) Uani 1 1 d . . . . .
H44A H 0.6682 0.6680 0.6556 0.075 Uiso 1 1 calc R U . . .
C45A C 0.65552(13) 0.5835(2) 0.63724(12) 0.0552(11) Uani 1 1 d . . . . .
C46A C 0.65058(16) 0.5464(2) 0.66551(13) 0.0685(14) Uani 1 1 d . . . . .
H46A H 0.6525 0.5580 0.6898 0.082 Uiso 1 1 calc R U . . .
C47A C 0.64267(16) 0.4919(2) 0.65163(13) 0.0665(13) Uani 1 1 d . . . . .
H47A H 0.6382 0.4584 0.6647 0.080 Uiso 1 1 calc R U . . .
N48A N 0.64205(12) 0.49221(16) 0.61528(10) 0.0568(9) Uani 1 1 d . . . . .
H48A H 0.6376 0.4617 0.6006 0.068 Uiso 1 1 calc R U . . .
C49A C 0.64956(13) 0.54810(18) 0.60637(12) 0.0501(10) Uani 1 1 d . . . . .
C1B C 0.64792(14) 0.8575(2) 0.26507(11) 0.0510(10) Uani 1 1 d . . . . .
O1B O 0.63374(11) 0.88388(15) 0.23705(9) 0.0674(9) Uani 1 1 d . . . . .
C2B C 0.63163(13) 0.80840(19) 0.28340(12) 0.0515(10) Uani 1 1 d . . . . .
O2B O 0.59868(10) 0.78067(15) 0.27563(9) 0.0632(8) Uani 1 1 d . . . . .
C3B C 0.67182(12) 0.81021(18) 0.31334(12) 0.0469(9) Uani 1 1 d . . . . .
N3B N 0.69084(11) 0.78356(15) 0.34514(9) 0.0480(8) Uani 1 1 d . . . . .
H3B H 0.7161 0.7966 0.3568 0.058 Uiso 1 1 calc R U . . .
C31B C 0.67591(14) 0.73725(18) 0.36265(12) 0.0495(10) Uani 1 1 d . . . . .
C32B C 0.63780(14) 0.70993(18) 0.34771(13) 0.0513(10) Uani 1 1 d . . . . .
H32B H 0.6202 0.7216 0.3243 0.062 Uiso 1 1 calc R U . . .
C33B C 0.62472(15) 0.6648(2) 0.36689(14) 0.0593(12) Uani 1 1 d . . . . .
H33B H 0.5983 0.6465 0.3560 0.071 Uiso 1 1 calc R U . . .
C34B C 0.64886(16) 0.64627(19) 0.40084(14) 0.0591(12) Uani 1 1 d . . . . .
H34B H 0.6393 0.6162 0.4135 0.071 Uiso 1 1 calc R U . . .
C35B C 0.68793(16) 0.6730(2) 0.41621(13) 0.0589(11) Uani 1 1 d . . . . .
C36B C 0.72083(18) 0.6656(2) 0.44979(14) 0.0690(14) Uani 1 1 d . . . . .
H36B H 0.7212 0.6385 0.4687 0.083 Uiso 1 1 calc R U . . .
C37B C 0.75157(18) 0.7047(2) 0.44958(14) 0.0682(13) Uani 1 1 d . . . . .
H37B H 0.7772 0.7090 0.4686 0.082 Uiso 1 1 calc R U . . .
N38B N 0.74020(13) 0.73727(17) 0.41787(10) 0.0600(10) Uani 1 1 d . . . . .
H38B H 0.7552 0.7651 0.4119 0.072 Uiso 1 1 calc R U . . .
C39B C 0.70117(14) 0.71846(19) 0.39711(12) 0.0519(10) Uani 1 1 d . . . . .
C4B C 0.68665(13) 0.85612(18) 0.29640(11) 0.0452(9) Uani 1 1 d . . . . .
N4B N 0.72388(10) 0.88399(15) 0.30725(9) 0.0486(8) Uani 1 1 d . . . . .
H4B H 0.7422 0.8707 0.3273 0.058 Uiso 1 1 calc R U . . .
C41B C 0.73699(13) 0.93205(18) 0.29019(11) 0.0464(9) Uani 1 1 d . . . . .
C42B C 0.71018(15) 0.9675(2) 0.26492(12) 0.0563(11) Uani 1 1 d . . . . .
H42B H 0.6808 0.9603 0.2582 0.068 Uiso 1 1 calc R U . . .
C43B C 0.72559(16) 1.0145(2) 0.24871(12) 0.0594(12) Uani 1 1 d . . . . .
H43B H 0.7063 1.0381 0.2310 0.071 Uiso 1 1 calc R U . . .
C44B C 0.76760(15) 1.0273(2) 0.25774(12) 0.0561(11) Uani 1 1 d . . . . .
H44B H 0.7775 1.0590 0.2465 0.067 Uiso 1 1 calc R U . . .
C45B C 0.79526(14) 0.99257(19) 0.28379(12) 0.0510(10) Uani 1 1 d . . . . .
C46B C 0.84011(15) 0.9925(2) 0.30021(13) 0.0585(11) Uani 1 1 d . . . . .
H46B H 0.8595 1.0187 0.2948 0.070 Uiso 1 1 calc R U . . .
C47B C 0.84964(14) 0.9483(2) 0.32474(14) 0.0601(12) Uani 1 1 d . . . . .
H47B H 0.8772 0.9387 0.3396 0.072 Uiso 1 1 calc R U . . .
N48B N 0.81329(11) 0.91882(16) 0.32510(10) 0.0523(8) Uani 1 1 d . . . . .
H48B H 0.8119 0.8884 0.3388 0.063 Uiso 1 1 calc R U . . .
C49B C 0.77984(13) 0.94577(18) 0.30024(11) 0.0458(9) Uani 1 1 d . . . . .
C1C C 0.60775(15) 0.0977(2) 0.47387(14) 0.0618(12) Uani 1 1 d . . . . .
O1C O 0.62560(11) 0.12624(15) 0.50030(10) 0.0767(11) Uani 1 1 d . . . . .
C2C C 0.62009(16) 0.0487(2) 0.45338(13) 0.0611(12) Uani 1 1 d . . . . .
O2C O 0.65302(11) 0.02300(17) 0.45599(11) 0.0819(11) Uani 1 1 d . . . . .
C31C C 0.56419(15) -0.03168(19) 0.38157(12) 0.0528(10) Uani 1 1 d . . . . .
C32C C 0.60043(14) -0.06351(18) 0.39585(14) 0.0551(11) Uani 1 1 d . . . . .
H32C H 0.6197 -0.0525 0.4186 0.066 Uiso 1 1 calc R U . . .
C33C C 0.60902(16) -0.1120(2) 0.37686(14) 0.0594(11) Uani 1 1 d . . . . .
H33C H 0.6341 -0.1336 0.3873 0.071 Uiso 1 1 calc R U . . .
C34C C 0.58261(17) -0.1295(2) 0.34382(15) 0.0637(13) Uani 1 1 d . . . . .
H34C H 0.5893 -0.1623 0.3314 0.076 Uiso 1 1 calc R U . . .
C35C C 0.54568(17) -0.0981(2) 0.32874(13) 0.0586(11) Uani 1 1 d . . . . .
C36C C 0.51108(18) -0.1027(2) 0.29621(14) 0.0688(13) Uani 1 1 d . . . . .
H36C H 0.5079 -0.1314 0.2776 0.083 Uiso 1 1 calc R U . . .
C37C C 0.48361(18) -0.0591(2) 0.29645(13) 0.0670(13) Uani 1 1 d . . . . .
H37C H 0.4580 -0.0521 0.2778 0.080 Uiso 1 1 calc R U . . .
N38C N 0.49852(13) -0.02669(17) 0.32785(10) 0.0597(10) Uani 1 1 d . . . . .
H38C H 0.4858 0.0036 0.3340 0.072 Uiso 1 1 calc R U . . .
C39C C 0.53643(15) -0.04929(19) 0.34796(12) 0.0536(10) Uani 1 1 d . . . . .
C4C C 0.56474(14) 0.09348(18) 0.44755(11) 0.0485(10) Uani 1 1 d . . . . .
N4C N 0.52712(11) 0.11969(16) 0.44120(9) 0.0500(8) Uani 1 1 d . . . . .
H4C H 0.5062 0.1033 0.4243 0.060 Uiso 1 1 calc R U . . .
C3C C 0.57660(14) 0.04706(18) 0.42878(11) 0.0502(10) Uani 1 1 d . . . . .
N3C N 0.55307(12) 0.01785(15) 0.39938(10) 0.0529(9) Uani 1 1 d . . . . .
H3C H 0.5273 0.0310 0.3898 0.064 Uiso 1 1 calc R U . . .
C41C C 0.51675(13) 0.17003(19) 0.45813(11) 0.0492(10) Uani 1 1 d . . . . .
C42C C 0.54590(15) 0.2043(2) 0.48272(12) 0.0577(11) Uani 1 1 d . . . . .
H42C H 0.5748 0.1941 0.4892 0.069 Uiso 1 1 calc R U . . .
C43C C 0.53334(15) 0.2541(2) 0.49829(13) 0.0610(12) Uani 1 1 d . . . . .
H43C H 0.5542 0.2767 0.5153 0.073 Uiso 1 1 calc R U . . .
C44C C 0.49227(15) 0.2714(2) 0.49002(12) 0.0579(11) Uani 1 1 d . . . . .
H44C H 0.4846 0.3054 0.5008 0.070 Uiso 1 1 calc R U . . .
C45C C 0.46209(14) 0.23747(19) 0.46518(11) 0.0503(10) Uani 1 1 d . . . . .
C46C C 0.41737(14) 0.2418(2) 0.44991(12) 0.0534(10) Uani 1 1 d . . . . .
H46C H 0.3998 0.2711 0.4552 0.064 Uiso 1 1 calc R U . . .
C47C C 0.40488(14) 0.1964(2) 0.42653(13) 0.0546(11) Uani 1 1 d . . . . .
H47C H 0.3766 0.1886 0.4128 0.066 Uiso 1 1 calc R U . . .
N48C N 0.43900(11) 0.16311(16) 0.42547(10) 0.0517(8) Uani 1 1 d . . . . .
H48C H 0.4382 0.1317 0.4119 0.062 Uiso 1 1 calc R U . . .
C49C C 0.47450(13) 0.18751(18) 0.44927(11) 0.0472(9) Uani 1 1 d . . . . .
C1D C 0.63573(16) 0.3469(2) 0.26118(14) 0.0623(12) Uani 1 1 d . . . . .
O1D O 0.63575(14) 0.39879(15) 0.25527(10) 0.0821(11) Uani 1 1 d . . . . .
C2D C 0.64346(17) 0.3104(2) 0.29506(14) 0.0654(13) Uani 1 1 d . . . . .
O2D O 0.65293(15) 0.32128(18) 0.32771(10) 0.0919(14) Uani 1 1 d . . . . .
C3D C 0.63672(12) 0.2569(2) 0.27181(11) 0.0493(10) Uani 1 1 d . . . . .
N3D N 0.63703(11) 0.19883(16) 0.27479(9) 0.0495(8) Uani 1 1 d . . . . .
H3D H 0.6346 0.1794 0.2544 0.059 Uiso 1 1 calc R U . . .
C31D C 0.64076(12) 0.1638(2) 0.30609(11) 0.0523(10) Uani 1 1 d . . . . .
C32D C 0.65073(13) 0.1857(3) 0.34174(12) 0.0607(12) Uani 1 1 d . . . . .
H32D H 0.6565 0.2262 0.3463 0.073 Uiso 1 1 calc R U . . .
C33D C 0.65222(14) 0.1474(3) 0.37071(13) 0.0699(15) Uani 1 1 d . . . . .
H33D H 0.6587 0.1631 0.3947 0.084 Uiso 1 1 calc R U . . .
C34D C 0.64483(15) 0.0893(3) 0.36607(14) 0.0717(15) Uani 1 1 d . . . . .
H34D H 0.6459 0.0649 0.3864 0.086 Uiso 1 1 calc R U . . .
C35D C 0.63551(14) 0.0652(3) 0.33059(14) 0.0659(14) Uani 1 1 d . . . . .
C36D C 0.62431(16) 0.0086(3) 0.31557(15) 0.0722(15) Uani 1 1 d . . . . .
H36D H 0.6227 -0.0262 0.3287 0.087 Uiso 1 1 calc R U . . .
C37D C 0.61631(16) 0.0137(2) 0.27878(16) 0.0672(13) Uani 1 1 d . . . . .
H37D H 0.6083 -0.0176 0.2618 0.081 Uiso 1 1 calc R U . . .
N38D N 0.62165(12) 0.07115(17) 0.26997(11) 0.0593(10) Uani 1 1 d . . . . .
H38D H 0.6180 0.0846 0.2477 0.071 Uiso 1 1 calc R U . . .
C39D C 0.63346(13) 0.1039(2) 0.30121(12) 0.0516(10) Uani 1 1 d . . . . .
C4D C 0.62876(13) 0.29200(19) 0.24006(12) 0.0494(10) Uani 1 1 d . . . . .
N4D N 0.61949(11) 0.27534(15) 0.20469(9) 0.0488(8) Uani 1 1 d . . . . .
H4D H 0.6188 0.2373 0.2006 0.059 Uiso 1 1 calc R U . . .
C41D C 0.61091(12) 0.31118(17) 0.17376(12) 0.0473(9) Uani 1 1 d . . . . .
C42D C 0.59779(14) 0.36869(19) 0.17286(14) 0.0574(11) Uani 1 1 d . . . . .
H42D H 0.5937 0.3856 0.1942 0.069 Uiso 1 1 calc R U . . .
C43D C 0.59041(15) 0.4027(2) 0.14107(16) 0.0668(14) Uani 1 1 d . . . . .
H43D H 0.5817 0.4423 0.1414 0.080 Uiso 1 1 calc R U . . .
C44D C 0.59545(14) 0.3803(2) 0.10978(14) 0.0633(13) Uani 1 1 d . . . . .
H44D H 0.5903 0.4041 0.0885 0.076 Uiso 1 1 calc R U . . .
C45D C 0.60837(13) 0.3218(2) 0.10909(13) 0.0545(11) Uani 1 1 d . . . . .
C46D C 0.61693(14) 0.2845(2) 0.08257(13) 0.0614(12) Uani 1 1 d . . . . .
H46D H 0.6149 0.2948 0.0581 0.074 Uiso 1 1 calc R U . . .
C47D C 0.62850(15) 0.2316(2) 0.09829(13) 0.0610(12) Uani 1 1 d . . . . .
H47D H 0.6358 0.1984 0.0865 0.073 Uiso 1 1 calc R U . . .
N48D N 0.62804(11) 0.23305(16) 0.13403(9) 0.0525(9) Uani 1 1 d . . . . .
H48D H 0.6347 0.2037 0.1496 0.063 Uiso 1 1 calc R U . . .
C49D C 0.61551(12) 0.28799(18) 0.14141(11) 0.0481(10) Uani 1 1 d . . . . .
N1E N 0.72006(10) 0.06941(16) 0.60469(10) 0.0523(9) Uani 1 1 d . . . . .
C1E C 0.75032(14) 0.0328(2) 0.59105(15) 0.0654(13) Uani 1 1 d . . . . .
H1EA H 0.7377 0.0269 0.5644 0.078 Uiso 1 1 calc R U . . .
H1EB H 0.7764 0.0559 0.5945 0.078 Uiso 1 1 calc R U . . .
C2E C 0.76226(17) -0.0256(2) 0.60815(17) 0.0749(15) Uani 1 1 d . . . . .
H2EA H 0.7369 -0.0448 0.6111 0.090 Uiso 1 1 calc R U . . .
H2EB H 0.7823 -0.0200 0.6328 0.090 Uiso 1 1 calc R U . . .
C3E C 0.78174(18) -0.0656(3) 0.5870(2) 0.0897(19) Uani 1 1 d . . . . .
H3EA H 0.7929 -0.1006 0.6019 0.108 Uiso 1 1 calc R U . . .
H3EB H 0.8056 -0.0452 0.5819 0.108 Uiso 1 1 calc R U . . .
C4E C 0.7507(3) -0.0850(4) 0.5508(2) 0.132(3) Uani 1 1 d . . . . .
H4EA H 0.7270 -0.1053 0.5556 0.199 Uiso 1 1 calc R U . . .
H4EB H 0.7647 -0.1117 0.5382 0.199 Uiso 1 1 calc R U . . .
H4EC H 0.7404 -0.0506 0.5354 0.199 Uiso 1 1 calc R U . . .
C5E C 0.70703(15) 0.1233(2) 0.58053(14) 0.0600(12) Uani 1 1 d . . . . .
H5EA H 0.6946 0.1097 0.5550 0.072 Uiso 1 1 calc R U . . .
H5EB H 0.6845 0.1435 0.5878 0.072 Uiso 1 1 calc R U . . .
C6E C 0.74012(15) 0.1677(2) 0.58069(14) 0.0634(12) Uani 1 1 d . . . . .
H6EA H 0.7513 0.1843 0.6056 0.076 Uiso 1 1 calc R U . . .
H6EB H 0.7636 0.1480 0.5746 0.076 Uiso 1 1 calc R U . . .
C7E C 0.72404(17) 0.2159(2) 0.55435(15) 0.0688(13) Uani 1 1 d . . . . .
H7EA H 0.7004 0.2349 0.5605 0.083 Uiso 1 1 calc R U . . .
H7EB H 0.7128 0.1987 0.5296 0.083 Uiso 1 1 calc R U . . .
C8E C 0.7552(2) 0.2621(3) 0.55296(19) 0.0928(19) Uani 1 1 d . . . . .
H8EA H 0.7685 0.2772 0.5776 0.139 Uiso 1 1 calc R U . . .
H8EB H 0.7409 0.2941 0.5371 0.139 Uiso 1 1 calc R U . . .
H8EC H 0.7767 0.2452 0.5433 0.139 Uiso 1 1 calc R U . . .
C9E C 0.68157(14) 0.0350(2) 0.60422(14) 0.0628(12) Uani 1 1 d . . . . .
H9EA H 0.6901 0.0012 0.6210 0.075 Uiso 1 1 calc R U . . .
H9EB H 0.6629 0.0601 0.6136 0.075 Uiso 1 1 calc R U . . .
C10E C 0.65733(16) 0.0126(2) 0.56713(14) 0.0670(13) Uani 1 1 d . . . . .
H10A H 0.6423 0.0460 0.5524 0.080 Uiso 1 1 calc R U . . .
H10B H 0.6775 -0.0026 0.5549 0.080 Uiso 1 1 calc R U . . .
C11E C 0.62634(17) -0.0342(2) 0.56689(16) 0.0723(14) Uani 1 1 d . . . . .
H11A H 0.6052 -0.0187 0.5780 0.087 Uiso 1 1 calc R U . . .
H11B H 0.6410 -0.0672 0.5822 0.087 Uiso 1 1 calc R U . . .
C12E C 0.60424(19) -0.0567(3) 0.52934(17) 0.0887(19) Uani 1 1 d . . . . .
H12A H 0.5867 -0.0255 0.5149 0.133 Uiso 1 1 calc R U . . .
H12B H 0.5865 -0.0901 0.5311 0.133 Uiso 1 1 calc R U . . .
H12C H 0.6250 -0.0691 0.5174 0.133 Uiso 1 1 calc R U . . .
C13E C 0.74298(14) 0.0882(2) 0.64463(14) 0.0624(12) Uani 1 1 d . . . . .
H13A H 0.7508 0.0523 0.6596 0.075 Uiso 1 1 calc R U . . .
H13B H 0.7694 0.1082 0.6448 0.075 Uiso 1 1 calc R U . . .
C14E C 0.71954(15) 0.1274(2) 0.66272(14) 0.0666(13) Uani 1 1 d . . . . .
H14A H 0.6970 0.1049 0.6685 0.080 Uiso 1 1 calc R U . . .
H14B H 0.7063 0.1595 0.6458 0.080 Uiso 1 1 calc R U . . .
C15E C 0.74868(17) 0.1530(2) 0.69745(14) 0.0710(14) Uani 1 1 d . . . . .
H15A H 0.7666 0.1212 0.7115 0.085 Uiso 1 1 calc R U . . .
H15B H 0.7673 0.1819 0.6908 0.085 Uiso 1 1 calc R U . . .
C16E C 0.7271(2) 0.1820(3) 0.72129(16) 0.0823(16) Uani 1 1 d . . . . .
H16A H 0.7125 0.2171 0.7090 0.124 Uiso 1 1 calc R U . . .
H16B H 0.7479 0.1934 0.7443 0.124 Uiso 1 1 calc R U . . .
H16C H 0.7068 0.1549 0.7263 0.124 Uiso 1 1 calc R U . . .
N1F N 0.53642(11) 0.81063(17) 0.14881(9) 0.0517(9) Uani 1 1 d . . . . .
C1F C 0.51778(15) 0.8571(2) 0.16802(12) 0.0583(11) Uani 1 1 d . . . . .
H1FA H 0.4876 0.8614 0.1545 0.070 Uiso 1 1 calc R U . . .
H1FB H 0.5197 0.8427 0.1929 0.070 Uiso 1 1 calc R U . . .
C2F C 0.53806(15) 0.9168(2) 0.17150(13) 0.0618(12) Uani 1 1 d . . . . .
H2FA H 0.5328 0.9342 0.1469 0.074 Uiso 1 1 calc R U . . .
H2FB H 0.5688 0.9126 0.1825 0.074 Uiso 1 1 calc R U . . .
C3F C 0.52100(18) 0.9576(3) 0.19508(16) 0.0757(15) Uani 1 1 d . . . . .
H3FA H 0.4900 0.9549 0.1874 0.091 Uiso 1 1 calc R U . . .
H3FB H 0.5315 0.9447 0.2209 0.091 Uiso 1 1 calc R U . . .
C4F C 0.5335(2) 1.0197(3) 0.19243(19) 0.0922(19) Uani 1 1 d . . . . .
H4FA H 0.5636 1.0216 0.1952 0.138 Uiso 1 1 calc R U . . .
H4FB H 0.5274 1.0427 0.2118 0.138 Uiso 1 1 calc R U . . .
H4FC H 0.5176 1.0356 0.1686 0.138 Uiso 1 1 calc R U . . .
C5F C 0.57797(14) 0.7893(2) 0.17672(12) 0.0552(11) Uani 1 1 d . . . . .
H5FA H 0.5973 0.8231 0.1835 0.066 Uiso 1 1 calc R U . . .
H5FB H 0.5716 0.7762 0.1991 0.066 Uiso 1 1 calc R U . . .
C6F C 0.60041(15) 0.7406(2) 0.16417(13) 0.0603(12) Uani 1 1 d . . . . .
H6FA H 0.6114 0.7550 0.1445 0.072 Uiso 1 1 calc R U . . .
H6FB H 0.5805 0.7083 0.1541 0.072 Uiso 1 1 calc R U . . .
C7F C 0.63664(16) 0.7176(2) 0.19584(15) 0.0672(13) Uani 1 1 d . . . . .
H7FA H 0.6567 0.6965 0.1858 0.081 Uiso 1 1 calc R U . . .
H7FB H 0.6516 0.7513 0.2102 0.081 Uiso 1 1 calc R U . . .
C8F C 0.6225(2) 0.6766(2) 0.22113(15) 0.0808(16) Uani 1 1 d . . . . .
H8FA H 0.6099 0.6995 0.2368 0.121 Uiso 1 1 calc R U . . .
H8FB H 0.6467 0.6548 0.2364 0.121 Uiso 1 1 calc R U . . .
H8FC H 0.6016 0.6490 0.2065 0.121 Uiso 1 1 calc R U . . .
C9F C 0.54667(14) 0.8354(2) 0.11615(12) 0.0557(11) Uani 1 1 d . . . . .
H9FA H 0.5593 0.8040 0.1050 0.067 Uiso 1 1 calc R U . . .
H9FB H 0.5681 0.8665 0.1246 0.067 Uiso 1 1 calc R U . . .
C10F C 0.50963(15) 0.8607(2) 0.08706(13) 0.0646(13) Uani 1 1 d . . . . .
H10C H 0.4917 0.8286 0.0735 0.078 Uiso 1 1 calc R U . . .
H10D H 0.4926 0.8851 0.0986 0.078 Uiso 1 1 calc R U . . .
C11F C 0.52496(17) 0.8977(2) 0.06099(14) 0.0676(13) Uani 1 1 d . . . . .
H11C H 0.5426 0.8732 0.0501 0.081 Uiso 1 1 calc R U . . .
H11D H 0.5428 0.9297 0.0749 0.081 Uiso 1 1 calc R U . . .
C12F C 0.4896(2) 0.9242(3) 0.03039(16) 0.0855(18) Uani 1 1 d . . . . .
H12D H 0.4722 0.8928 0.0161 0.128 Uiso 1 1 calc R U . . .
H12E H 0.5014 0.9477 0.0144 0.128 Uiso 1 1 calc R U . . .
H12F H 0.4723 0.9494 0.0409 0.128 Uiso 1 1 calc R U . . .
C13F C 0.50570(14) 0.7597(2) 0.13723(12) 0.0589(11) Uani 1 1 d . . . . .
H13C H 0.4786 0.7756 0.1218 0.071 Uiso 1 1 calc R U . . .
H13D H 0.5165 0.7331 0.1217 0.071 Uiso 1 1 calc R U . . .
C14F C 0.49736(15) 0.7240(2) 0.16688(13) 0.0611(12) Uani 1 1 d . . . . .
H14C H 0.4853 0.7496 0.1821 0.073 Uiso 1 1 calc R U . . .
H14D H 0.5242 0.7081 0.1828 0.073 Uiso 1 1 calc R U . . .
C15F C 0.46766(15) 0.6744(2) 0.15195(14) 0.0647(13) Uani 1 1 d . . . . .
H15C H 0.4392 0.6906 0.1408 0.078 Uiso 1 1 calc R U . . .
H15D H 0.4763 0.6548 0.1323 0.078 Uiso 1 1 calc R U . . .
C16F C 0.46558(16) 0.6295(2) 0.17987(15) 0.0696(13) Uani 1 1 d . . . . .
H16D H 0.4938 0.6143 0.1919 0.083 Uiso 1 1 calc R U . . .
H16E H 0.4472 0.5972 0.1678 0.083 Uiso 1 1 calc R U . . .
H16F H 0.4543 0.6475 0.1982 0.083 Uiso 1 1 calc R U . . .
N1G N 0.52295(10) 0.75672(14) 0.40525(9) 0.0447(8) Uani 1 1 d . . . . .
C1G C 0.53139(14) 0.74100(18) 0.36987(11) 0.0499(10) Uani 1 1 d . . . . .
H1GA H 0.5544 0.7664 0.3674 0.060 Uiso 1 1 calc R U . . .
H1GB H 0.5417 0.7001 0.3719 0.060 Uiso 1 1 calc R U . . .
C2G C 0.49549(14) 0.7460(2) 0.33531(12) 0.0548(11) Uani 1 1 d . . . . .
H2GA H 0.4857 0.7872 0.3317 0.066 Uiso 1 1 calc R U . . .
H2GB H 0.4718 0.7214 0.3372 0.066 Uiso 1 1 calc R U . . .
C3G C 0.50955(15) 0.7262(2) 0.30290(12) 0.0632(12) Uani 1 1 d . . . . .
H3GA H 0.5329 0.7516 0.3011 0.076 Uiso 1 1 calc R U . . .
H3GB H 0.5204 0.6856 0.3073 0.076 Uiso 1 1 calc R U . . .
C4G C 0.47551(19) 0.7281(3) 0.26757(15) 0.0895(19) Uani 1 1 d . . . . .
H4GA H 0.4544 0.6983 0.2676 0.134 Uiso 1 1 calc R U . . .
H4GB H 0.4873 0.7202 0.2475 0.134 Uiso 1 1 calc R U . . .
H4GC H 0.4624 0.7669 0.2643 0.134 Uiso 1 1 calc R U . . .
C5G C 0.48661(13) 0.72183(18) 0.41039(12) 0.0497(10) Uani 1 1 d . . . . .
H5GA H 0.4607 0.7337 0.3912 0.060 Uiso 1 1 calc R U . . .
H5GB H 0.4830 0.7325 0.4343 0.060 Uiso 1 1 calc R U . . .
C6G C 0.49078(16) 0.65569(19) 0.40895(15) 0.0637(12) Uani 1 1 d . . . . .
H6GA H 0.4906 0.6441 0.3840 0.076 Uiso 1 1 calc R U . . .
H6GB H 0.5181 0.6437 0.4261 0.076 Uiso 1 1 calc R U . . .
C7G C 0.45639(17) 0.6242(2) 0.41858(16) 0.0712(14) Uani 1 1 d . . . . .
H7GA H 0.4293 0.6339 0.4003 0.085 Uiso 1 1 calc R U . . .
H7GB H 0.4552 0.6382 0.4427 0.085 Uiso 1 1 calc R U . . .
C8G C 0.46190(19) 0.5590(2) 0.42006(19) 0.0862(18) Uani 1 1 d . . . . .
H8GA H 0.4608 0.5444 0.3957 0.129 Uiso 1 1 calc R U . . .
H8GB H 0.4394 0.5409 0.4279 0.129 Uiso 1 1 calc R U . . .
H8GC H 0.4891 0.5491 0.4375 0.129 Uiso 1 1 calc R U . . .
C9G C 0.56257(13) 0.74280(18) 0.43685(11) 0.0493(10) Uani 1 1 d . . . . .
H9GA H 0.5558 0.7467 0.4602 0.059 Uiso 1 1 calc R U . . .
H9GB H 0.5704 0.7014 0.4346 0.059 Uiso 1 1 calc R U . . .
C10G C 0.60011(14) 0.78108(19) 0.43869(12) 0.0549(11) Uani 1 1 d . . . . .
H10E H 0.5919 0.8228 0.4386 0.066 Uiso 1 1 calc R U . . .
H10F H 0.6093 0.7741 0.4167 0.066 Uiso 1 1 calc R U . . .
C11G C 0.63635(14) 0.7689(2) 0.47262(13) 0.0610(12) Uani 1 1 d . . . . .
H11E H 0.6450 0.7274 0.4724 0.073 Uiso 1 1 calc R U . . .
H11F H 0.6270 0.7751 0.4945 0.073 Uiso 1 1 calc R U . . .
C12G C 0.67370(16) 0.8082(2) 0.47490(15) 0.0720(14) Uani 1 1 d . . . . .
H12G H 0.6848 0.7994 0.4546 0.108 Uiso 1 1 calc R U . . .
H12H H 0.6956 0.8014 0.4981 0.108 Uiso 1 1 calc R U . . .
H12I H 0.6648 0.8493 0.4735 0.108 Uiso 1 1 calc R U . . .
C13G C 0.51218(13) 0.82159(17) 0.40480(11) 0.0457(9) Uani 1 1 d . . . . .
H13E H 0.5347 0.8441 0.3990 0.055 Uiso 1 1 calc R U . . .
H13F H 0.4859 0.8285 0.3847 0.055 Uiso 1 1 calc R U . . .
C14G C 0.50648(14) 0.84598(18) 0.43993(11) 0.0491(10) Uani 1 1 d . . . . .
H14E H 0.4795 0.8321 0.4426 0.059 Uiso 1 1 calc R U . . .
H14F H 0.5294 0.8315 0.4611 0.059 Uiso 1 1 calc R U . . .
C15G C 0.50694(14) 0.91236(19) 0.43952(12) 0.0537(11) Uani 1 1 d . . . . .
H15E H 0.5360 0.9260 0.4427 0.064 Uiso 1 1 calc R U . . .
H15F H 0.4892 0.9263 0.4154 0.064 Uiso 1 1 calc R U . . .
C16G C 0.49118(17) 0.9392(2) 0.46910(13) 0.0681(14) Uani 1 1 d . . . . .
H16G H 0.4623 0.9262 0.4659 0.082 Uiso 1 1 calc R U . . .
H16H H 0.4919 0.9820 0.4674 0.082 Uiso 1 1 calc R U . . .
H16I H 0.5092 0.9266 0.4931 0.082 Uiso 1 1 calc R U . . .
N1H N 0.70974(11) 0.51473(14) 0.34532(9) 0.0447(8) Uani 1 1 d . . . . .
C1H C 0.74441(13) 0.47507(17) 0.34150(11) 0.0485(10) Uani 1 1 d . . . . .
H1HA H 0.7479 0.4813 0.3170 0.058 Uiso 1 1 calc R U . . .
H1HB H 0.7710 0.4869 0.3598 0.058 Uiso 1 1 calc R U . . .
C2H C 0.73754(16) 0.41085(19) 0.34616(15) 0.0636(12) Uani 1 1 d . . . . .
H2HA H 0.7099 0.3994 0.3293 0.076 Uiso 1 1 calc R U . . .
H2HB H 0.7369 0.4037 0.3715 0.076 Uiso 1 1 calc R U . . .
C3H C 0.77111(16) 0.3728(2) 0.33868(14) 0.0639(13) Uani 1 1 d . . . . .
H3HA H 0.7720 0.3804 0.3135 0.077 Uiso 1 1 calc R U . . .
H3HB H 0.7987 0.3839 0.3557 0.077 Uiso 1 1 calc R U . . .
C4H C 0.7641(2) 0.3086(2) 0.3428(2) 0.091(2) Uani 1 1 d . . . . .
H4HA H 0.7731 0.2983 0.3688 0.137 Uiso 1 1 calc R U . . .
H4HB H 0.7804 0.2861 0.3301 0.137 Uiso 1 1 calc R U . . .
H4HC H 0.7342 0.2996 0.3322 0.137 Uiso 1 1 calc R U . . .
C5H C 0.67003(13) 0.50210(18) 0.31397(11) 0.0490(10) Uani 1 1 d . . . . .
H5HA H 0.6775 0.5014 0.2909 0.059 Uiso 1 1 calc R U . . .
H5HB H 0.6598 0.4625 0.3176 0.059 Uiso 1 1 calc R U . . .
C6H C 0.63426(14) 0.5453(2) 0.30971(13) 0.0581(11) Uani 1 1 d . . . . .
H6HA H 0.6263 0.5465 0.3326 0.070 Uiso 1 1 calc R U . . .
H6HB H 0.6436 0.5850 0.3052 0.070 Uiso 1 1 calc R U . . .
C7H C 0.59651(15) 0.5278(2) 0.27818(13) 0.0654(13) Uani 1 1 d . . . . .
H7HA H 0.5872 0.4881 0.2828 0.078 Uiso 1 1 calc R U . . .
H7HB H 0.6048 0.5261 0.2555 0.078 Uiso 1 1 calc R U . . .
C8H C 0.56019(17) 0.5702(3) 0.27286(17) 0.0822(17) Uani 1 1 d . . . . .
H8HA H 0.5518 0.5719 0.2952 0.123 Uiso 1 1 calc R U . . .
H8HB H 0.5364 0.5569 0.2525 0.123 Uiso 1 1 calc R U . . .
H8HC H 0.5689 0.6093 0.2674 0.123 Uiso 1 1 calc R U . . .
C9H C 0.69992(14) 0.50430(18) 0.38105(11) 0.0493(10) Uani 1 1 d . . . . .
H9HA H 0.6882 0.4643 0.3805 0.059 Uiso 1 1 calc R U . . .
H9HB H 0.6778 0.5323 0.3826 0.059 Uiso 1 1 calc R U . . .
C10H C 0.73702(16) 0.5105(2) 0.41548(11) 0.0593(12) Uani 1 1 d . . . . .
H10G H 0.7609 0.4867 0.4131 0.071 Uiso 1 1 calc R U . . .
H10H H 0.7461 0.5520 0.4187 0.071 Uiso 1 1 calc R U . . .
C11H C 0.72496(19) 0.4904(2) 0.44855(13) 0.0718(14) Uani 1 1 d . . . . .
H11G H 0.6979 0.5087 0.4480 0.086 Uiso 1 1 calc R U . . .
H11H H 0.7464 0.5042 0.4709 0.086 Uiso 1 1 calc R U . . .
C12H C 0.72086(18) 0.4240(3) 0.45057(16) 0.0789(16) Uani 1 1 d . . . . .
H12J H 0.7006 0.4098 0.4280 0.118 Uiso 1 1 calc R U . . .
H12K H 0.7111 0.4139 0.4715 0.118 Uiso 1 1 calc R U . . .
H12L H 0.7483 0.4058 0.4535 0.118 Uiso 1 1 calc R U . . .
C13H C 0.72289(13) 0.57830(17) 0.34415(11) 0.0467(9) Uani 1 1 d . . . . .
H13G H 0.7007 0.6036 0.3484 0.056 Uiso 1 1 calc R U . . .
H13H H 0.7488 0.5849 0.3646 0.056 Uiso 1 1 calc R U . . .
C14H C 0.73091(14) 0.59791(18) 0.30900(11) 0.0502(10) Uani 1 1 d . . . . .
H14G H 0.7578 0.5814 0.3076 0.060 Uiso 1 1 calc R U . . .
H14H H 0.7082 0.5836 0.2877 0.060 Uiso 1 1 calc R U . . .
C15H C 0.73258(16) 0.66435(19) 0.30837(12) 0.0570(11) Uani 1 1 d . . . . .
H15G H 0.7042 0.6802 0.3058 0.068 Uiso 1 1 calc R U . . .
H15H H 0.7516 0.6785 0.3320 0.068 Uiso 1 1 calc R U . . .
C16H C 0.7477(2) 0.6875(2) 0.27752(14) 0.0765(15) Uani 1 1 d . . . . .
H16J H 0.7759 0.6724 0.2801 0.092 Uiso 1 1 calc R U . . .
H16K H 0.7486 0.7305 0.2784 0.092 Uiso 1 1 calc R U . . .
H16L H 0.7285 0.6748 0.2540 0.092 Uiso 1 1 calc R U . . .
Cl1I Cl 0.62187(6) 0.13891(5) 0.19556(4) 0.0905(5) Uani 1 1 d . . . . .
Cl1J Cl 0.65933(5) 0.39722(5) 0.55545(4) 0.0726(4) Uani 1 1 d . . . . .
Cl1K Cl 0.45816(4) 0.06384(6) 0.37308(4) 0.0712(4) Uani 1 1 d . . . . .
Cl1L Cl 0.78840(3) 0.82315(5) 0.37699(3) 0.0618(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A C1A C4A 137.0(4) . . ?
O1A C1A C2A 135.4(4) . . ?
C4A C1A C2A 87.4(4) . . ?
O2A C2A C3A 137.5(5) . . ?
O2A C2A C1A 134.6(5) . . ?
C3A C2A C1A 87.9(3) . . ?
N3A C3A C4A 127.8(4) . . ?
N3A C3A C2A 139.7(4) . . ?
C4A C3A C2A 92.3(4) . . ?
C3A N3A C31A 128.7(4) . . ?
C3A N3A H3A 115.7 . . ?
C31A N3A H3A 115.7 . . ?
C32A C31A C39A 117.3(5) . . ?
C32A C31A N3A 124.4(5) . . ?
C39A C31A N3A 118.3(5) . . ?
C31A C32A C33A 120.3(7) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A H32A 119.9 . . ?
C34A C33A C32A 122.0(7) . . ?
C34A C33A H33A 119.0 . . ?
C32A C33A H33A 119.0 . . ?
C33A C34A C35A 118.5(6) . . ?
C33A C34A H34A 120.8 . . ?
C35A C34A H34A 120.8 . . ?
C34A C35A C39A 119.9(7) . . ?
C34A C35A C36A 133.5(6) . . ?
C39A C35A C36A 106.6(7) . . ?
C37A C36A C35A 108.0(6) . . ?
C37A C36A H36A 126.0 . . ?
C35A C36A H36A 126.0 . . ?
C36A C37A N38A 108.7(7) . . ?
C36A C37A H37A 125.7 . . ?
N38A C37A H37A 125.7 . . ?
C39A N38A C37A 108.4(5) . . ?
C39A N38A H38A 125.8 . . ?
C37A N38A H38A 125.8 . . ?
N38A C39A C35A 108.2(6) . . ?
N38A C39A C31A 129.6(4) . . ?
C35A C39A C31A 122.1(6) . . ?
N4A C4A C3A 130.8(4) . . ?
N4A C4A C1A 136.8(4) . . ?
C3A C4A C1A 92.4(4) . . ?
C4A N4A C41A 127.1(4) . . ?
C4A N4A H4A 116.5 . . ?
C41A N4A H4A 116.5 . . ?
C42A C41A C49A 117.2(4) . . ?
C42A C41A N4A 123.5(4) . . ?
C49A C41A N4A 119.3(4) . . ?
C41A C42A C43A 120.1(5) . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C44A C43A C42A 122.2(5) . . ?
C44A C43A H43A 118.9 . . ?
C42A C43A H43A 118.9 . . ?
C43A C44A C45A 118.7(4) . . ?
C43A C44A H44A 120.7 . . ?
C45A C44A H44A 120.7 . . ?
C49A C45A C44A 119.2(5) . . ?
C49A C45A C46A 106.4(4) . . ?
C44A C45A C46A 134.4(5) . . ?
C47A C46A C45A 107.6(4) . . ?
C47A C46A H46A 126.2 . . ?
C45A C46A H46A 126.2 . . ?
C46A C47A N48A 109.5(5) . . ?
C46A C47A H47A 125.2 . . ?
N48A C47A H47A 125.2 . . ?
C49A N48A C47A 107.9(4) . . ?
C49A N48A H48A 126.0 . . ?
C47A N48A H48A 126.0 . . ?
N48A C49A C41A 128.8(4) . . ?
N48A C49A C45A 108.6(4) . . ?
C41A C49A C45A 122.6(4) . . ?
O1B C1B C4B 138.9(4) . . ?
O1B C1B C2B 133.6(4) . . ?
C4B C1B C2B 87.4(3) . . ?
O2B C2B C3B 137.8(4) . . ?
O2B C2B C1B 133.9(4) . . ?
C3B C2B C1B 88.3(3) . . ?
N3B C3B C4B 128.7(4) . . ?
N3B C3B C2B 139.8(4) . . ?
C4B C3B C2B 91.4(4) . . ?
C3B N3B C31B 129.1(4) . . ?
C3B N3B H3B 115.5 . . ?
C31B N3B H3B 115.5 . . ?
C32B C31B C39B 118.2(4) . . ?
C32B C31B N3B 123.4(4) . . ?
C39B C31B N3B 118.4(4) . . ?
C31B C32B C33B 120.4(4) . . ?
C31B C32B H32B 119.8 . . ?
C33B C32B H32B 119.8 . . ?
C34B C33B C32B 122.2(4) . . ?
C34B C33B H33B 118.9 . . ?
C32B C33B H33B 118.9 . . ?
C33B C34B C35B 118.2(4) . . ?
C33B C34B H34B 120.9 . . ?
C35B C34B H34B 120.9 . . ?
C34B C35B C39B 119.8(5) . . ?
C34B C35B C36B 134.1(5) . . ?
C39B C35B C36B 106.1(4) . . ?
C37B C36B C35B 107.1(4) . . ?
C37B C36B H36B 126.4 . . ?
C35B C36B H36B 126.4 . . ?
C36B C37B N38B 110.4(5) . . ?
C36B C37B H37B 124.8 . . ?
N38B C37B H37B 124.8 . . ?
C39B N38B C37B 107.8(4) . . ?
C39B N38B H38B 126.1 . . ?
C37B N38B H38B 126.1 . . ?
N38B C39B C31B 130.3(4) . . ?
N38B C39B C35B 108.5(4) . . ?
C31B C39B C35B 121.2(4) . . ?
N4B C4B C3B 129.2(4) . . ?
N4B C4B C1B 138.0(4) . . ?
C3B C4B C1B 92.8(3) . . ?
C4B N4B C41B 127.5(4) . . ?
C4B N4B H4B 116.2 . . ?
C41B N4B H4B 116.2 . . ?
C42B C41B C49B 117.4(4) . . ?
C42B C41B N4B 124.0(4) . . ?
C49B C41B N4B 118.6(4) . . ?
C41B C42B C43B 120.9(4) . . ?
C41B C42B H42B 119.6 . . ?
C43B C42B H42B 119.6 . . ?
C44B C43B C42B 122.0(4) . . ?
C44B C43B H43B 119.0 . . ?
C42B C43B H43B 119.0 . . ?
C43B C44B C45B 118.0(4) . . ?
C43B C44B H44B 121.0 . . ?
C45B C44B H44B 121.0 . . ?
C44B C45B C49B 120.0(4) . . ?
C44B C45B C46B 134.1(4) . . ?
C49B C45B C46B 105.9(4) . . ?
C47B C46B C45B 107.7(4) . . ?
C47B C46B H46B 126.2 . . ?
C45B C46B H46B 126.2 . . ?
C46B C47B N48B 110.1(4) . . ?
C46B C47B H47B 125.0 . . ?
N48B C47B H47B 125.0 . . ?
C49B N48B C47B 107.8(4) . . ?
C49B N48B H48B 126.1 . . ?
C47B N48B H48B 126.1 . . ?
N48B C49B C41B 129.8(4) . . ?
N48B C49B C45B 108.6(4) . . ?
C41B C49B C45B 121.6(4) . . ?
O1C C1C C4C 137.8(5) . . ?
O1C C1C C2C 134.7(4) . . ?
C4C C1C C2C 87.5(4) . . ?
O2C C2C C3C 136.8(5) . . ?
O2C C2C C1C 134.3(5) . . ?
C3C C2C C1C 88.9(4) . . ?
C32C C31C C39C 118.4(4) . . ?
C32C C31C N3C 123.5(4) . . ?
C39C C31C N3C 118.2(4) . . ?
C31C C32C C33C 120.2(5) . . ?
C31C C32C H32C 119.9 . . ?
C33C C32C H32C 119.9 . . ?
C34C C33C C32C 122.4(5) . . ?
C34C C33C H33C 118.8 . . ?
C32C C33C H33C 118.8 . . ?
C33C C34C C35C 118.7(4) . . ?
C33C C34C H34C 120.7 . . ?
C35C C34C H34C 120.7 . . ?
C34C C35C C39C 119.4(4) . . ?
C34C C35C C36C 135.1(5) . . ?
C39C C35C C36C 105.5(4) . . ?
C37C C36C C35C 108.2(5) . . ?
C37C C36C H36C 125.9 . . ?
C35C C36C H36C 125.9 . . ?
C36C C37C N38C 109.4(5) . . ?
C36C C37C H37C 125.3 . . ?
N38C C37C H37C 125.3 . . ?
C39C N38C C37C 108.8(4) . . ?
C39C N38C H38C 125.6 . . ?
C37C N38C H38C 125.6 . . ?
N38C C39C C31C 130.9(4) . . ?
N38C C39C C35C 108.1(4) . . ?
C31C C39C C35C 121.0(4) . . ?
N4C C4C C3C 129.4(4) . . ?
N4C C4C C1C 138.7(4) . . ?
C3C C4C C1C 91.9(4) . . ?
C4C N4C C41C 128.5(4) . . ?
C4C N4C H4C 115.8 . . ?
C41C N4C H4C 115.8 . . ?
N3C C3C C4C 128.4(4) . . ?
N3C C3C C2C 139.9(4) . . ?
C4C C3C C2C 91.6(4) . . ?
C3C N3C C31C 128.7(4) . . ?
C3C N3C H3C 115.7 . . ?
C31C N3C H3C 115.7 . . ?
C42C C41C C49C 117.2(4) . . ?
C42C C41C N4C 123.8(4) . . ?
C49C C41C N4C 119.1(4) . . ?
C41C C42C C43C 120.7(4) . . ?
C41C C42C H42C 119.7 . . ?
C43C C42C H42C 119.7 . . ?
C44C C43C C42C 122.7(4) . . ?
C44C C43C H43C 118.7 . . ?
C42C C43C H43C 118.7 . . ?
C43C C44C C45C 117.8(4) . . ?
C43C C44C H44C 121.1 . . ?
C45C C44C H44C 121.1 . . ?
C44C C45C C49C 119.8(4) . . ?
C44C C45C C46C 133.7(4) . . ?
C49C C45C C46C 106.5(4) . . ?
C47C C46C C45C 107.1(4) . . ?
C47C C46C H46C 126.4 . . ?
C45C C46C H46C 126.4 . . ?
C46C C47C N48C 110.4(4) . . ?
C46C C47C H47C 124.8 . . ?
N48C C47C H47C 124.8 . . ?
C49C N48C C47C 108.2(4) . . ?
C49C N48C H48C 125.9 . . ?
C47C N48C H48C 125.9 . . ?
N48C C49C C41C 130.3(4) . . ?
N48C C49C C45C 107.9(4) . . ?
C41C C49C C45C 121.8(4) . . ?
O1D C1D C4D 137.9(5) . . ?
O1D C1D C2D 134.3(5) . . ?
C4D C1D C2D 87.8(4) . . ?
O2D C2D C3D 136.6(5) . . ?
O2D C2D C1D 134.4(5) . . ?
C3D C2D C1D 88.9(4) . . ?
N3D C3D C4D 129.3(4) . . ?
N3D C3D C2D 140.4(4) . . ?
C4D C3D C2D 90.3(4) . . ?
C3D N3D C31D 129.2(4) . . ?
C3D N3D H3D 115.4 . . ?
C31D N3D H3D 115.4 . . ?
C39D C31D C32D 117.6(4) . . ?
C39D C31D N3D 118.2(4) . . ?
C32D C31D N3D 124.1(5) . . ?
C31D C32D C33D 119.6(5) . . ?
C31D C32D H32D 120.2 . . ?
C33D C32D H32D 120.2 . . ?
C34D C33D C32D 123.0(5) . . ?
C34D C33D H33D 118.5 . . ?
C32D C33D H33D 118.5 . . ?
C33D C34D C35D 119.2(5) . . ?
C33D C34D H34D 120.4 . . ?
C35D C34D H34D 120.4 . . ?
C34D C35D C39D 117.9(5) . . ?
C34D C35D C36D 134.5(5) . . ?
C39D C35D C36D 107.5(5) . . ?
C37D C36D C35D 106.9(5) . . ?
C37D C36D H36D 126.5 . . ?
C35D C36D H36D 126.5 . . ?
C36D C37D N38D 109.5(5) . . ?
C36D C37D H37D 125.2 . . ?
N38D C37D H37D 125.2 . . ?
C39D N38D C37D 109.3(4) . . ?
C39D N38D H38D 125.3 . . ?
C37D N38D H38D 125.3 . . ?
N38D C39D C31D 130.5(4) . . ?
N38D C39D C35D 106.7(4) . . ?
C31D C39D C35D 122.7(5) . . ?
N4D C4D C3D 129.1(4) . . ?
N4D C4D C1D 137.9(4) . . ?
C3D C4D C1D 92.9(4) . . ?
C4D N4D C41D 127.9(4) . . ?
C4D N4D H4D 116.1 . . ?
C41D N4D H4D 116.1 . . ?
C42D C41D N4D 124.1(4) . . ?
C42D C41D C49D 117.1(4) . . ?
N4D C41D C49D 118.8(4) . . ?
C41D C42D C43D 121.3(5) . . ?
C41D C42D H42D 119.4 . . ?
C43D C42D H42D 119.4 . . ?
C44D C43D C42D 121.5(5) . . ?
C44D C43D H43D 119.2 . . ?
C42D C43D H43D 119.2 . . ?
C43D C44D C45D 119.5(5) . . ?
C43D C44D H44D 120.2 . . ?
C45D C44D H44D 120.2 . . ?
C44D C45D C49D 118.2(5) . . ?
C44D C45D C46D 135.4(5) . . ?
C49D C45D C46D 106.4(4) . . ?
C47D C46D C45D 107.9(4) . . ?
C47D C46D H46D 126.0 . . ?
C45D C46D H46D 126.0 . . ?
C46D C47D N48D 109.6(4) . . ?
C46D C47D H47D 125.2 . . ?
N48D C47D H47D 125.2 . . ?
C47D N48D C49D 108.8(4) . . ?
C47D N48D H48D 125.6 . . ?
C49D N48D H48D 125.6 . . ?
N48D C49D C41D 130.3(4) . . ?
N48D C49D C45D 107.3(4) . . ?
C41D C49D C45D 122.3(4) . . ?
C9E N1E C1E 111.3(4) . . ?
C9E N1E C5E 109.1(3) . . ?
C1E N1E C5E 109.5(4) . . ?
C9E N1E C13E 108.9(4) . . ?
C1E N1E C13E 108.0(3) . . ?
C5E N1E C13E 110.1(4) . . ?
C2E C1E N1E 117.4(4) . . ?
C2E C1E H1EA 108.0 . . ?
N1E C1E H1EA 108.0 . . ?
C2E C1E H1EB 108.0 . . ?
N1E C1E H1EB 108.0 . . ?
H1EA C1E H1EB 107.2 . . ?
C1E C2E C3E 114.2(5) . . ?
C1E C2E H2EA 108.7 . . ?
C3E C2E H2EA 108.7 . . ?
C1E C2E H2EB 108.7 . . ?
C3E C2E H2EB 108.7 . . ?
H2EA C2E H2EB 107.6 . . ?
C2E C3E C4E 112.6(5) . . ?
C2E C3E H3EA 109.1 . . ?
C4E C3E H3EA 109.1 . . ?
C2E C3E H3EB 109.1 . . ?
C4E C3E H3EB 109.1 . . ?
H3EA C3E H3EB 107.8 . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C6E C5E N1E 117.9(4) . . ?
C6E C5E H5EA 107.8 . . ?
N1E C5E H5EA 107.8 . . ?
C6E C5E H5EB 107.8 . . ?
N1E C5E H5EB 107.8 . . ?
H5EA C5E H5EB 107.2 . . ?
C7E C6E C5E 112.5(4) . . ?
C7E C6E H6EA 109.1 . . ?
C5E C6E H6EA 109.1 . . ?
C7E C6E H6EB 109.1 . . ?
C5E C6E H6EB 109.1 . . ?
H6EA C6E H6EB 107.8 . . ?
C6E C7E C8E 115.7(5) . . ?
C6E C7E H7EA 108.3 . . ?
C8E C7E H7EA 108.3 . . ?
C6E C7E H7EB 108.3 . . ?
C8E C7E H7EB 108.3 . . ?
H7EA C7E H7EB 107.4 . . ?
C7E C8E H8EA 109.5 . . ?
C7E C8E H8EB 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
C7E C8E H8EC 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
C10E C9E N1E 114.0(4) . . ?
C10E C9E H9EA 108.8 . . ?
N1E C9E H9EA 108.8 . . ?
C10E C9E H9EB 108.8 . . ?
N1E C9E H9EB 108.8 . . ?
H9EA C9E H9EB 107.6 . . ?
C11E C10E C9E 115.3(5) . . ?
C11E C10E H10A 108.4 . . ?
C9E C10E H10A 108.4 . . ?
C11E C10E H10B 108.4 . . ?
C9E C10E H10B 108.4 . . ?
H10A C10E H10B 107.5 . . ?
C10E C11E C12E 113.2(5) . . ?
C10E C11E H11A 108.9 . . ?
C12E C11E H11A 108.9 . . ?
C10E C11E H11B 108.9 . . ?
C12E C11E H11B 108.9 . . ?
H11A C11E H11B 107.7 . . ?
C11E C12E H12A 109.5 . . ?
C11E C12E H12B 109.5 . . ?
H12A C12E H12B 109.5 . . ?
C11E C12E H12C 109.5 . . ?
H12A C12E H12C 109.5 . . ?
H12B C12E H12C 109.5 . . ?
C14E C13E N1E 116.9(4) . . ?
C14E C13E H13A 108.1 . . ?
N1E C13E H13A 108.1 . . ?
C14E C13E H13B 108.1 . . ?
N1E C13E H13B 108.1 . . ?
H13A C13E H13B 107.3 . . ?
C13E C14E C15E 110.7(4) . . ?
C13E C14E H14A 109.5 . . ?
C15E C14E H14A 109.5 . . ?
C13E C14E H14B 109.5 . . ?
C15E C14E H14B 109.5 . . ?
H14A C14E H14B 108.1 . . ?
C16E C15E C14E 114.5(5) . . ?
C16E C15E H15A 108.6 . . ?
C14E C15E H15A 108.6 . . ?
C16E C15E H15B 108.6 . . ?
C14E C15E H15B 108.6 . . ?
H15A C15E H15B 107.6 . . ?
C15E C16E H16A 109.5 . . ?
C15E C16E H16B 109.5 . . ?
H16A C16E H16B 109.5 . . ?
C15E C16E H16C 109.5 . . ?
H16A C16E H16C 109.5 . . ?
H16B C16E H16C 109.5 . . ?
C9F N1F C1F 111.6(4) . . ?
C9F N1F C13F 110.2(3) . . ?
C1F N1F C13F 109.5(3) . . ?
C9F N1F C5F 108.2(3) . . ?
C1F N1F C5F 107.1(3) . . ?
C13F N1F C5F 110.2(3) . . ?
C2F C1F N1F 115.6(4) . . ?
C2F C1F H1FA 108.4 . . ?
N1F C1F H1FA 108.4 . . ?
C2F C1F H1FB 108.4 . . ?
N1F C1F H1FB 108.4 . . ?
H1FA C1F H1FB 107.4 . . ?
C1F C2F C3F 111.5(4) . . ?
C1F C2F H2FA 109.3 . . ?
C3F C2F H2FA 109.3 . . ?
C1F C2F H2FB 109.3 . . ?
C3F C2F H2FB 109.3 . . ?
H2FA C2F H2FB 108.0 . . ?
C4F C3F C2F 112.3(5) . . ?
C4F C3F H3FA 109.1 . . ?
C2F C3F H3FA 109.1 . . ?
C4F C3F H3FB 109.1 . . ?
C2F C3F H3FB 109.1 . . ?
H3FA C3F H3FB 107.9 . . ?
C3F C4F H4FA 109.5 . . ?
C3F C4F H4FB 109.5 . . ?
H4FA C4F H4FB 109.5 . . ?
C3F C4F H4FC 109.5 . . ?
H4FA C4F H4FC 109.5 . . ?
H4FB C4F H4FC 109.5 . . ?
C6F C5F N1F 116.1(4) . . ?
C6F C5F H5FA 108.3 . . ?
N1F C5F H5FA 108.3 . . ?
C6F C5F H5FB 108.3 . . ?
N1F C5F H5FB 108.3 . . ?
H5FA C5F H5FB 107.4 . . ?
C5F C6F C7F 110.6(4) . . ?
C5F C6F H6FA 109.5 . . ?
C7F C6F H6FA 109.5 . . ?
C5F C6F H6FB 109.5 . . ?
C7F C6F H6FB 109.5 . . ?
H6FA C6F H6FB 108.1 . . ?
C8F C7F C6F 113.2(4) . . ?
C8F C7F H7FA 108.9 . . ?
C6F C7F H7FA 108.9 . . ?
C8F C7F H7FB 108.9 . . ?
C6F C7F H7FB 108.9 . . ?
H7FA C7F H7FB 107.7 . . ?
C7F C8F H8FA 109.5 . . ?
C7F C8F H8FB 109.5 . . ?
H8FA C8F H8FB 109.5 . . ?
C7F C8F H8FC 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
N1F C9F C10F 114.8(4) . . ?
N1F C9F H9FA 108.6 . . ?
C10F C9F H9FA 108.6 . . ?
N1F C9F H9FB 108.6 . . ?
C10F C9F H9FB 108.6 . . ?
H9FA C9F H9FB 107.6 . . ?
C11F C10F C9F 109.8(4) . . ?
C11F C10F H10C 109.7 . . ?
C9F C10F H10C 109.7 . . ?
C11F C10F H10D 109.7 . . ?
C9F C10F H10D 109.7 . . ?
H10C C10F H10D 108.2 . . ?
C10F C11F C12F 113.2(5) . . ?
C10F C11F H11C 108.9 . . ?
C12F C11F H11C 108.9 . . ?
C10F C11F H11D 108.9 . . ?
C12F C11F H11D 108.9 . . ?
H11C C11F H11D 107.7 . . ?
C11F C12F H12D 109.5 . . ?
C11F C12F H12E 109.5 . . ?
H12D C12F H12E 109.5 . . ?
C11F C12F H12F 109.5 . . ?
H12D C12F H12F 109.5 . . ?
H12E C12F H12F 109.5 . . ?
C14F C13F N1F 117.2(4) . . ?
C14F C13F H13C 108.0 . . ?
N1F C13F H13C 108.0 . . ?
C14F C13F H13D 108.0 . . ?
N1F C13F H13D 108.0 . . ?
H13C C13F H13D 107.2 . . ?
C13F C14F C15F 111.9(4) . . ?
C13F C14F H14C 109.2 . . ?
C15F C14F H14C 109.2 . . ?
C13F C14F H14D 109.2 . . ?
C15F C14F H14D 109.2 . . ?
H14C C14F H14D 107.9 . . ?
C16F C15F C14F 114.2(4) . . ?
C16F C15F H15C 108.7 . . ?
C14F C15F H15C 108.7 . . ?
C16F C15F H15D 108.7 . . ?
C14F C15F H15D 108.7 . . ?
H15C C15F H15D 107.6 . . ?
C15F C16F H16D 109.5 . . ?
C15F C16F H16E 109.5 . . ?
H16D C16F H16E 109.5 . . ?
C15F C16F H16F 109.5 . . ?
H16D C16F H16F 109.5 . . ?
H16E C16F H16F 109.5 . . ?
C1G N1G C5G 111.4(3) . . ?
C1G N1G C13G 109.1(3) . . ?
C5G N1G C13G 108.5(3) . . ?
C1G N1G C9G 108.2(3) . . ?
C5G N1G C9G 108.9(3) . . ?
C13G N1G C9G 110.8(3) . . ?
C2G C1G N1G 117.4(3) . . ?
C2G C1G H1GA 107.9 . . ?
N1G C1G H1GA 107.9 . . ?
C2G C1G H1GB 107.9 . . ?
N1G C1G H1GB 107.9 . . ?
H1GA C1G H1GB 107.2 . . ?
C1G C2G C3G 109.7(4) . . ?
C1G C2G H2GA 109.7 . . ?
C3G C2G H2GA 109.7 . . ?
C1G C2G H2GB 109.7 . . ?
C3G C2G H2GB 109.7 . . ?
H2GA C2G H2GB 108.2 . . ?
C4G C3G C2G 113.4(4) . . ?
C4G C3G H3GA 108.9 . . ?
C2G C3G H3GA 108.9 . . ?
C4G C3G H3GB 108.9 . . ?
C2G C3G H3GB 108.9 . . ?
H3GA C3G H3GB 107.7 . . ?
C3G C4G H4GA 109.5 . . ?
C3G C4G H4GB 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
C3G C4G H4GC 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
N1G C5G C6G 115.6(4) . . ?
N1G C5G H5GA 108.4 . . ?
C6G C5G H5GA 108.4 . . ?
N1G C5G H5GB 108.4 . . ?
C6G C5G H5GB 108.4 . . ?
H5GA C5G H5GB 107.4 . . ?
C7G C6G C5G 112.6(4) . . ?
C7G C6G H6GA 109.1 . . ?
C5G C6G H6GA 109.1 . . ?
C7G C6G H6GB 109.1 . . ?
C5G C6G H6GB 109.1 . . ?
H6GA C6G H6GB 107.8 . . ?
C6G C7G C8G 113.2(5) . . ?
C6G C7G H7GA 108.9 . . ?
C8G C7G H7GA 108.9 . . ?
C6G C7G H7GB 108.9 . . ?
C8G C7G H7GB 108.9 . . ?
H7GA C7G H7GB 107.8 . . ?
C7G C8G H8GA 109.5 . . ?
C7G C8G H8GB 109.5 . . ?
H8GA C8G H8GB 109.5 . . ?
C7G C8G H8GC 109.5 . . ?
H8GA C8G H8GC 109.5 . . ?
H8GB C8G H8GC 109.5 . . ?
C10G C9G N1G 115.1(3) . . ?
C10G C9G H9GA 108.5 . . ?
N1G C9G H9GA 108.5 . . ?
C10G C9G H9GB 108.5 . . ?
N1G C9G H9GB 108.5 . . ?
H9GA C9G H9GB 107.5 . . ?
C9G C10G C11G 111.9(4) . . ?
C9G C10G H10E 109.2 . . ?
C11G C10G H10E 109.2 . . ?
C9G C10G H10F 109.2 . . ?
C11G C10G H10F 109.2 . . ?
H10E C10G H10F 107.9 . . ?
C10G C11G C12G 111.9(4) . . ?
C10G C11G H11E 109.2 . . ?
C12G C11G H11E 109.2 . . ?
C10G C11G H11F 109.2 . . ?
C12G C11G H11F 109.2 . . ?
H11E C11G H11F 107.9 . . ?
C11G C12G H12G 109.5 . . ?
C11G C12G H12H 109.5 . . ?
H12G C12G H12H 109.5 . . ?
C11G C12G H12I 109.5 . . ?
H12G C12G H12I 109.5 . . ?
H12H C12G H12I 109.5 . . ?
C14G C13G N1G 115.9(3) . . ?
C14G C13G H13E 108.3 . . ?
N1G C13G H13E 108.3 . . ?
C14G C13G H13F 108.3 . . ?
N1G C13G H13F 108.3 . . ?
H13E C13G H13F 107.4 . . ?
C15G C14G C13G 110.6(4) . . ?
C15G C14G H14E 109.5 . . ?
C13G C14G H14E 109.5 . . ?
C15G C14G H14F 109.5 . . ?
C13G C14G H14F 109.5 . . ?
H14E C14G H14F 108.1 . . ?
C16G C15G C14G 112.9(4) . . ?
C16G C15G H15E 109.0 . . ?
C14G C15G H15E 109.0 . . ?
C16G C15G H15F 109.0 . . ?
C14G C15G H15F 109.0 . . ?
H15E C15G H15F 107.8 . . ?
C15G C16G H16G 109.5 . . ?
C15G C16G H16H 109.5 . . ?
H16G C16G H16H 109.5 . . ?
C15G C16G H16I 109.5 . . ?
H16G C16G H16I 109.5 . . ?
H16H C16G H16I 109.5 . . ?
C1H N1H C9H 111.8(3) . . ?
C1H N1H C13H 109.4(3) . . ?
C9H N1H C13H 108.5(3) . . ?
C1H N1H C5H 108.7(3) . . ?
C9H N1H C5H 108.0(3) . . ?
C13H N1H C5H 110.3(3) . . ?
C2H C1H N1H 115.1(4) . . ?
C2H C1H H1HA 108.5 . . ?
N1H C1H H1HA 108.5 . . ?
C2H C1H H1HB 108.5 . . ?
N1H C1H H1HB 108.5 . . ?
H1HA C1H H1HB 107.5 . . ?
C1H C2H C3H 112.9(4) . . ?
C1H C2H H2HA 109.0 . . ?
C3H C2H H2HA 109.0 . . ?
C1H C2H H2HB 109.0 . . ?
C3H C2H H2HB 109.0 . . ?
H2HA C2H H2HB 107.8 . . ?
C4H C3H C2H 113.2(5) . . ?
C4H C3H H3HA 108.9 . . ?
C2H C3H H3HA 108.9 . . ?
C4H C3H H3HB 108.9 . . ?
C2H C3H H3HB 108.9 . . ?
H3HA C3H H3HB 107.8 . . ?
C3H C4H H4HA 109.5 . . ?
C3H C4H H4HB 109.5 . . ?
H4HA C4H H4HB 109.5 . . ?
C3H C4H H4HC 109.5 . . ?
H4HA C4H H4HC 109.5 . . ?
H4HB C4H H4HC 109.5 . . ?
C6H C5H N1H 115.6(3) . . ?
C6H C5H H5HA 108.4 . . ?
N1H C5H H5HA 108.4 . . ?
C6H C5H H5HB 108.4 . . ?
N1H C5H H5HB 108.4 . . ?
H5HA C5H H5HB 107.4 . . ?
C7H C6H C5H 110.7(4) . . ?
C7H C6H H6HA 109.5 . . ?
C5H C6H H6HA 109.5 . . ?
C7H C6H H6HB 109.5 . . ?
C5H C6H H6HB 109.5 . . ?
H6HA C6H H6HB 108.1 . . ?
C6H C7H C8H 112.3(4) . . ?
C6H C7H H7HA 109.2 . . ?
C8H C7H H7HA 109.2 . . ?
C6H C7H H7HB 109.2 . . ?
C8H C7H H7HB 109.2 . . ?
H7HA C7H H7HB 107.9 . . ?
C7H C8H H8HA 109.5 . . ?
C7H C8H H8HB 109.5 . . ?
H8HA C8H H8HB 109.5 . . ?
C7H C8H H8HC 109.5 . . ?
H8HA C8H H8HC 109.5 . . ?
H8HB C8H H8HC 109.5 . . ?
N1H C9H C10H 115.3(4) . . ?
N1H C9H H9HA 108.4 . . ?
C10H C9H H9HA 108.4 . . ?
N1H C9H H9HB 108.4 . . ?
C10H C9H H9HB 108.4 . . ?
H9HA C9H H9HB 107.5 . . ?
C11H C10H C9H 110.3(4) . . ?
C11H C10H H10G 109.6 . . ?
C9H C10H H10G 109.6 . . ?
C11H C10H H10H 109.6 . . ?
C9H C10H H10H 109.6 . . ?
H10G C10H H10H 108.1 . . ?
C10H C11H C12H 113.2(5) . . ?
C10H C11H H11G 108.9 . . ?
C12H C11H H11G 108.9 . . ?
C10H C11H H11H 108.9 . . ?
C12H C11H H11H 108.9 . . ?
H11G C11H H11H 107.7 . . ?
C11H C12H H12J 109.5 . . ?
C11H C12H H12K 109.5 . . ?
H12J C12H H12K 109.5 . . ?
C11H C12H H12L 109.5 . . ?
H12J C12H H12L 109.5 . . ?
H12K C12H H12L 109.5 . . ?
C14H C13H N1H 115.9(3) . . ?
C14H C13H H13G 108.3 . . ?
N1H C13H H13G 108.3 . . ?
C14H C13H H13H 108.3 . . ?
N1H C13H H13H 108.3 . . ?
H13G C13H H13H 107.4 . . ?
C15H C14H C13H 109.0(4) . . ?
C15H C14H H14G 109.9 . . ?
C13H C14H H14G 109.9 . . ?
C15H C14H H14H 109.9 . . ?
C13H C14H H14H 109.9 . . ?
H14G C14H H14H 108.3 . . ?
C16H C15H C14H 112.6(4) . . ?
C16H C15H H15G 109.1 . . ?
C14H C15H H15G 109.1 . . ?
C16H C15H H15H 109.1 . . ?
C14H C15H H15H 109.1 . . ?
H15G C15H H15H 107.8 . . ?
C15H C16H H16J 109.5 . . ?
C15H C16H H16K 109.5 . . ?
H16J C16H H16K 109.5 . . ?
C15H C16H H16L 109.5 . . ?
H16J C16H H16L 109.5 . . ?
H16K C16H H16L 109.5 . . ?
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 O1A 1.203(6) . ?
C1A C4A 1.472(6) . ?
C1A C2A 1.514(7) . ?
C2A O2A 1.225(6) . ?
C2A C3A 1.468(6) . ?
C3A N3A 1.333(6) . ?
C3A C4A 1.394(6) . ?
N3A C31A 1.408(6) . ?
N3A H3A 0.8800 . ?
C31A C32A 1.383(7) . ?
C31A C39A 1.408(8) . ?
C32A C33A 1.409(8) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.372(10) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.389(10) . ?
C34A H34A 0.9500 . ?
C35A C39A 1.393(7) . ?
C35A C36A 1.411(10) . ?
C36A C37A 1.362(10) . ?
C36A H36A 0.9500 . ?
C37A N38A 1.378(7) . ?
C37A H37A 0.9500 . ?
N38A C39A 1.373(7) . ?
N38A H38A 0.8800 . ?
C4A N4A 1.330(5) . ?
N4A C41A 1.403(5) . ?
N4A H4A 0.8800 . ?
C41A C42A 1.394(6) . ?
C41A C49A 1.396(6) . ?
C42A C43A 1.403(7) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.369(7) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.397(7) . ?
C44A H44A 0.9500 . ?
C45A C49A 1.396(6) . ?
C45A C46A 1.422(7) . ?
C46A C47A 1.347(7) . ?
C46A H46A 0.9500 . ?
C47A N48A 1.387(6) . ?
C47A H47A 0.9500 . ?
N48A C49A 1.363(6) . ?
N48A H48A 0.8800 . ?
C1B O1B 1.198(5) . ?
C1B C4B 1.478(5) . ?
C1B C2B 1.507(6) . ?
C2B O2B 1.225(5) . ?
C2B C3B 1.482(6) . ?
C3B N3B 1.340(5) . ?
C3B C4B 1.398(6) . ?
N3B C31B 1.419(5) . ?
N3B H3B 0.8800 . ?
C31B C32B 1.378(6) . ?
C31B C39B 1.405(6) . ?
C32B C33B 1.409(6) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.376(7) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.400(7) . ?
C34B H34B 0.9500 . ?
C35B C39B 1.414(6) . ?
C35B C36B 1.430(7) . ?
C36B C37B 1.362(7) . ?
C36B H36B 0.9500 . ?
C37B N38B 1.377(6) . ?
C37B H37B 0.9500 . ?
N38B C39B 1.376(6) . ?
N38B H38B 0.8800 . ?
C4B N4B 1.346(5) . ?
N4B C41B 1.411(5) . ?
N4B H4B 0.8800 . ?
C41B C42B 1.369(6) . ?
C41B C49B 1.401(6) . ?
C42B C43B 1.412(6) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.371(7) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.388(6) . ?
C44B H44B 0.9500 . ?
C45B C49B 1.413(6) . ?
C45B C46B 1.440(6) . ?
C46B C47B 1.350(7) . ?
C46B H46B 0.9500 . ?
C47B N48B 1.390(6) . ?
C47B H47B 0.9500 . ?
N48B C49B 1.377(5) . ?
N48B H48B 0.8800 . ?
C1C O1C 1.201(6) . ?
C1C C4C 1.490(6) . ?
C1C C2C 1.494(7) . ?
C2C O2C 1.222(6) . ?
C2C C3C 1.476(6) . ?
C31C C32C 1.376(6) . ?
C31C C39C 1.402(6) . ?
C31C N3C 1.425(5) . ?
C32C C33C 1.401(6) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.368(7) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.393(7) . ?
C34C H34C 0.9500 . ?
C35C C39C 1.418(6) . ?
C35C C36C 1.427(7) . ?
C36C C37C 1.353(7) . ?
C36C H36C 0.9500 . ?
C37C N38C 1.373(6) . ?
C37C H37C 0.9500 . ?
N38C C39C 1.370(6) . ?
N38C H38C 0.8800 . ?
C4C N4C 1.346(5) . ?
C4C C3C 1.402(6) . ?
N4C C41C 1.412(5) . ?
N4C H4C 0.8800 . ?
C3C N3C 1.342(6) . ?
N3C H3C 0.8800 . ?
C41C C42C 1.377(6) . ?
C41C C49C 1.406(6) . ?
C42C C43C 1.405(6) . ?
C42C H42C 0.9500 . ?
C43C C44C 1.369(7) . ?
C43C H43C 0.9500 . ?
C44C C45C 1.395(6) . ?
C44C H44C 0.9500 . ?
C45C C49C 1.412(6) . ?
C45C C46C 1.434(6) . ?
C46C C47C 1.352(6) . ?
C46C H46C 0.9500 . ?
C47C N48C 1.379(6) . ?
C47C H47C 0.9500 . ?
N48C C49C 1.378(5) . ?
N48C H48C 0.8800 . ?
C1D O1D 1.206(6) . ?
C1D C4D 1.471(6) . ?
C1D C2D 1.498(7) . ?
C2D O2D 1.221(6) . ?
C2D C3D 1.489(6) . ?
C3D N3D 1.328(6) . ?
C3D C4D 1.414(6) . ?
N3D C31D 1.416(5) . ?
N3D H3D 0.8800 . ?
C31D C39D 1.390(7) . ?
C31D C32D 1.398(6) . ?
C32D C33D 1.401(7) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.351(8) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.412(8) . ?
C34D H34D 0.9500 . ?
C35D C39D 1.416(6) . ?
C35D C36D 1.417(8) . ?
C36D C37D 1.359(8) . ?
C36D H36D 0.9500 . ?
C37D N38D 1.379(6) . ?
C37D H37D 0.9500 . ?
N38D C39D 1.366(6) . ?
N38D H38D 0.8800 . ?
C4D N4D 1.352(5) . ?
N4D C41D 1.397(5) . ?
N4D H4D 0.8800 . ?
C41D C42D 1.380(6) . ?
C41D C49D 1.398(6) . ?
C42D C43D 1.402(7) . ?
C42D H42D 0.9500 . ?
C43D C44D 1.359(7) . ?
C43D H43D 0.9500 . ?
C44D C45D 1.406(7) . ?
C44D H44D 0.9500 . ?
C45D C49D 1.417(6) . ?
C45D C46D 1.418(7) . ?
C46D C47D 1.353(7) . ?
C46D H46D 0.9500 . ?
C47D N48D 1.375(6) . ?
C47D H47D 0.9500 . ?
N48D C49D 1.377(5) . ?
N48D H48D 0.8800 . ?
N1E C9E 1.501(5) . ?
N1E C1E 1.519(6) . ?
N1E C5E 1.523(5) . ?
N1E C13E 1.553(6) . ?
C1E C2E 1.486(7) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E C3E 1.492(8) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E C4E 1.527(10) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
C5E C6E 1.496(6) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C6E C7E 1.481(6) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C7E C8E 1.491(7) . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
C9E C10E 1.499(7) . ?
C9E H9EA 0.9900 . ?
C9E H9EB 0.9900 . ?
C10E C11E 1.485(7) . ?
C10E H10A 0.9900 . ?
C10E H10B 0.9900 . ?
C11E C12E 1.497(8) . ?
C11E H11A 0.9900 . ?
C11E H11B 0.9900 . ?
C12E H12A 0.9800 . ?
C12E H12B 0.9800 . ?
C12E H12C 0.9800 . ?
C13E C14E 1.489(7) . ?
C13E H13A 0.9900 . ?
C13E H13B 0.9900 . ?
C14E C15E 1.511(7) . ?
C14E H14A 0.9900 . ?
C14E H14B 0.9900 . ?
C15E C16E 1.477(8) . ?
C15E H15A 0.9900 . ?
C15E H15B 0.9900 . ?
C16E H16A 0.9800 . ?
C16E H16B 0.9800 . ?
C16E H16C 0.9800 . ?
N1F C9F 1.503(6) . ?
N1F C1F 1.525(5) . ?
N1F C13F 1.526(6) . ?
N1F C5F 1.555(5) . ?
C1F C2F 1.510(7) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C2F C3F 1.522(7) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3F C4F 1.487(8) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4F H4FA 0.9800 . ?
C4F H4FB 0.9800 . ?
C4F H4FC 0.9800 . ?
C5F C6F 1.497(6) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C6F C7F 1.527(7) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C7F C8F 1.521(7) . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
C9F C10F 1.510(6) . ?
C9F H9FA 0.9900 . ?
C9F H9FB 0.9900 . ?
C10F C11F 1.509(7) . ?
C10F H10C 0.9900 . ?
C10F H10D 0.9900 . ?
C11F C12F 1.520(7) . ?
C11F H11C 0.9900 . ?
C11F H11D 0.9900 . ?
C12F H12D 0.9800 . ?
C12F H12E 0.9800 . ?
C12F H12F 0.9800 . ?
C13F C14F 1.489(6) . ?
C13F H13C 0.9900 . ?
C13F H13D 0.9900 . ?
C14F C15F 1.501(6) . ?
C14F H14C 0.9900 . ?
C14F H14D 0.9900 . ?
C15F C16F 1.498(7) . ?
C15F H15C 0.9900 . ?
C15F H15D 0.9900 . ?
C16F H16D 0.9800 . ?
C16F H16E 0.9800 . ?
C16F H16F 0.9800 . ?
N1G C1G 1.508(5) . ?
N1G C5G 1.512(5) . ?
N1G C13G 1.522(5) . ?
N1G C9G 1.536(5) . ?
C1G C2G 1.501(6) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G C3G 1.522(6) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C3G C4G 1.485(7) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
C5G C6G 1.518(6) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C6G C7G 1.491(7) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C7G C8G 1.496(7) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C8G H8GA 0.9800 . ?
C8G H8GB 0.9800 . ?
C8G H8GC 0.9800 . ?
C9G C10G 1.511(6) . ?
C9G H9GA 0.9900 . ?
C9G H9GB 0.9900 . ?
C10G C11G 1.513(6) . ?
C10G H10E 0.9900 . ?
C10G H10F 0.9900 . ?
C11G C12G 1.517(7) . ?
C11G H11E 0.9900 . ?
C11G H11F 0.9900 . ?
C12G H12G 0.9800 . ?
C12G H12H 0.9800 . ?
C12G H12I 0.9800 . ?
C13G C14G 1.520(5) . ?
C13G H13E 0.9900 . ?
C13G H13F 0.9900 . ?
C14G C15G 1.514(6) . ?
C14G H14E 0.9900 . ?
C14G H14F 0.9900 . ?
C15G C16G 1.514(6) . ?
C15G H15E 0.9900 . ?
C15G H15F 0.9900 . ?
C16G H16G 0.9800 . ?
C16G H16H 0.9800 . ?
C16G H16I 0.9800 . ?
N1H C1H 1.510(5) . ?
N1H C9H 1.519(5) . ?
N1H C13H 1.520(5) . ?
N1H C5H 1.527(5) . ?
C1H C2H 1.502(6) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C2H C3H 1.511(6) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C3H C4H 1.498(7) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C4H H4HA 0.9800 . ?
C4H H4HB 0.9800 . ?
C4H H4HC 0.9800 . ?
C5H C6H 1.519(6) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C6H C7H 1.515(6) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C7H C8H 1.517(7) . ?
C7H H7HA 0.9900 . ?
C7H H7HB 0.9900 . ?
C8H H8HA 0.9800 . ?
C8H H8HB 0.9800 . ?
C8H H8HC 0.9800 . ?
C9H C10H 1.522(6) . ?
C9H H9HA 0.9900 . ?
C9H H9HB 0.9900 . ?
C10H C11H 1.511(6) . ?
C10H H10G 0.9900 . ?
C10H H10H 0.9900 . ?
C11H C12H 1.525(7) . ?
C11H H11G 0.9900 . ?
C11H H11H 0.9900 . ?
C12H H12J 0.9800 . ?
C12H H12K 0.9800 . ?
C12H H12L 0.9800 . ?
C13H C14H 1.517(6) . ?
C13H H13G 0.9900 . ?
C13H H13H 0.9900 . ?
C14H C15H 1.517(6) . ?
C14H H14G 0.9900 . ?
C14H H14H 0.9900 . ?
C15H C16H 1.513(7) . ?
C15H H15G 0.9900 . ?
C15H H15H 0.9900 . ?
C16H H16J 0.9800 . ?
C16H H16K 0.9800 . ?
C16H H16L 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3A Cl1J 0.88 2.39 3.257(4) 169.8 .
C32A H32A O2A 0.95 2.31 3.148(8) 146.5 .
N38A H38A Cl1J 0.88 2.39 3.250(5) 166.6 .
N4A H4A Cl1J 0.88 2.28 3.143(4) 165.1 .
C46A H46A O1B 0.95 2.47 3.359(6) 155.3 8_565
N48A H48A Cl1J 0.88 2.54 3.328(4) 150.2 .
N3B H3B Cl1L 0.88 2.38 3.245(3) 167.3 .
C32B H32B O2B 0.95 2.24 3.128(6) 155.3 .
N38B H38B Cl1L 0.88 2.38 3.223(4) 160.7 .
N4B H4B Cl1L 0.88 2.33 3.204(4) 172.3 .
C42B H42B O1B 0.95 2.32 3.107(6) 139.3 .
C47B H47B Cl1K 0.95 2.62 3.551(5) 165.5 6_665
N48B H48B Cl1L 0.88 2.38 3.224(4) 161.1 .
C32C H32C O2C 0.95 2.30 3.141(6) 146.8 .
N38C H38C Cl1K 0.88 2.41 3.238(4) 157.0 .
N4C H4C Cl1K 0.88 2.31 3.184(4) 170.1 .
N3C H3C Cl1K 0.88 2.33 3.200(4) 171.6 .
C42C H42C O1C 0.95 2.24 3.103(6) 150.4 .
N48C H48C Cl1K 0.88 2.38 3.215(4) 159.2 .
N3D H3D Cl1I 0.88 2.36 3.229(4) 171.7 .
C32D H32D O2D 0.95 2.27 3.144(7) 151.9 .
N38D H38D Cl1I 0.88 2.39 3.246(4) 165.0 .
N4D H4D Cl1I 0.88 2.26 3.136(3) 174.4 .
C42D H42D O1D 0.95 2.36 3.108(6) 135.2 .
C47D H47D Cl1J 0.95 2.71 3.660(5) 177.5 8_554
N48D H48D Cl1I 0.88 2.43 3.241(4) 153.0 .
C5F H5FA O1B 0.99 2.47 3.300(5) 140.8 .
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
O1A C1A C2A O2A 4.3(10) . . . . ?
C4A C1A C2A O2A -179.0(6) . . . . ?
O1A C1A C2A C3A -175.0(6) . . . . ?
C4A C1A C2A C3A 1.7(3) . . . . ?
O2A C2A C3A N3A -5.5(11) . . . . ?
C1A C2A C3A N3A 173.8(6) . . . . ?
O2A C2A C3A C4A 179.0(6) . . . . ?
C1A C2A C3A C4A -1.8(4) . . . . ?
C4A C3A N3A C31A -178.9(4) . . . . ?
C2A C3A N3A C31A 6.8(9) . . . . ?
C3A N3A C31A C32A 12.3(8) . . . . ?
C3A N3A C31A C39A -169.5(4) . . . . ?
C39A C31A C32A C33A -0.8(7) . . . . ?
N3A C31A C32A C33A 177.5(5) . . . . ?
C31A C32A C33A C34A 0.9(9) . . . . ?
C32A C33A C34A C35A -0.2(9) . . . . ?
C33A C34A C35A C39A -0.5(8) . . . . ?
C33A C34A C35A C36A -178.7(6) . . . . ?
C34A C35A C36A C37A 176.9(6) . . . . ?
C39A C35A C36A C37A -1.5(7) . . . . ?
C35A C36A C37A N38A 1.2(7) . . . . ?
C36A C37A N38A C39A -0.4(7) . . . . ?
C37A N38A C39A C35A -0.6(6) . . . . ?
C37A N38A C39A C31A -178.3(5) . . . . ?
C34A C35A C39A N38A -177.4(5) . . . . ?
C36A C35A C39A N38A 1.2(6) . . . . ?
C34A C35A C39A C31A 0.6(8) . . . . ?
C36A C35A C39A C31A 179.2(5) . . . . ?
C32A C31A C39A N38A 177.6(5) . . . . ?
N3A C31A C39A N38A -0.8(8) . . . . ?
C32A C31A C39A C35A 0.1(7) . . . . ?
N3A C31A C39A C35A -178.3(4) . . . . ?
N3A C3A C4A N4A 3.2(8) . . . . ?
C2A C3A C4A N4A 179.5(5) . . . . ?
N3A C3A C4A C1A -174.5(4) . . . . ?
C2A C3A C4A C1A 1.9(4) . . . . ?
O1A C1A C4A N4A -2.7(10) . . . . ?
C2A C1A C4A N4A -179.2(5) . . . . ?
O1A C1A C4A C3A 174.8(6) . . . . ?
C2A C1A C4A C3A -1.8(4) . . . . ?
C3A C4A N4A C41A 179.9(4) . . . . ?
C1A C4A N4A C41A -3.5(9) . . . . ?
C4A N4A C41A C42A -36.2(7) . . . . ?
C4A N4A C41A C49A 143.3(5) . . . . ?
C49A C41A C42A C43A -1.4(6) . . . . ?
N4A C41A C42A C43A 178.1(4) . . . . ?
C41A C42A C43A C44A 0.4(7) . . . . ?
C42A C43A C44A C45A 0.2(7) . . . . ?
C43A C44A C45A C49A 0.3(7) . . . . ?
C43A C44A C45A C46A -178.7(5) . . . . ?
C49A C45A C46A C47A 0.8(5) . . . . ?
C44A C45A C46A C47A 179.9(5) . . . . ?
C45A C46A C47A N48A -0.3(6) . . . . ?
C46A C47A N48A C49A -0.3(6) . . . . ?
C47A N48A C49A C41A -177.9(4) . . . . ?
C47A N48A C49A C45A 0.7(5) . . . . ?
C42A C41A C49A N48A -179.5(4) . . . . ?
N4A C41A C49A N48A 0.9(7) . . . . ?
C42A C41A C49A C45A 2.0(6) . . . . ?
N4A C41A C49A C45A -177.6(4) . . . . ?
C44A C45A C49A N48A 179.8(4) . . . . ?
C46A C45A C49A N48A -0.9(5) . . . . ?
C44A C45A C49A C41A -1.4(7) . . . . ?
C46A C45A C49A C41A 177.9(4) . . . . ?
O1B C1B C2B O2B -1.1(9) . . . . ?
C4B C1B C2B O2B 179.1(5) . . . . ?
O1B C1B C2B C3B 179.3(6) . . . . ?
C4B C1B C2B C3B -0.5(3) . . . . ?
O2B C2B C3B N3B -0.1(10) . . . . ?
C1B C2B C3B N3B 179.5(5) . . . . ?
O2B C2B C3B C4B -179.1(6) . . . . ?
C1B C2B C3B C4B 0.5(3) . . . . ?
C4B C3B N3B C31B 179.5(4) . . . . ?
C2B C3B N3B C31B 0.8(8) . . . . ?
C3B N3B C31B C32B 2.7(7) . . . . ?
C3B N3B C31B C39B -177.0(4) . . . . ?
C39B C31B C32B C33B 0.5(6) . . . . ?
N3B C31B C32B C33B -179.1(4) . . . . ?
C31B C32B C33B C34B 0.2(7) . . . . ?
C32B C33B C34B C35B -1.0(7) . . . . ?
C33B C34B C35B C39B 1.2(7) . . . . ?
C33B C34B C35B C36B -179.7(5) . . . . ?
C34B C35B C36B C37B -179.8(5) . . . . ?
C39B C35B C36B C37B -0.6(6) . . . . ?
C35B C36B C37B N38B 0.4(6) . . . . ?
C36B C37B N38B C39B -0.1(6) . . . . ?
C37B N38B C39B C31B -179.8(5) . . . . ?
C37B N38B C39B C35B -0.2(5) . . . . ?
C32B C31B C39B N38B 179.2(4) . . . . ?
N3B C31B C39B N38B -1.2(7) . . . . ?
C32B C31B C39B C35B -0.4(6) . . . . ?
N3B C31B C39B C35B 179.3(4) . . . . ?
C34B C35B C39B N38B 179.9(4) . . . . ?
C36B C35B C39B N38B 0.5(5) . . . . ?
C34B C35B C39B C31B -0.5(7) . . . . ?
C36B C35B C39B C31B -179.9(4) . . . . ?
N3B C3B C4B N4B 1.7(8) . . . . ?
C2B C3B C4B N4B -179.1(4) . . . . ?
N3B C3B C4B C1B -179.7(4) . . . . ?
C2B C3B C4B C1B -0.5(3) . . . . ?
O1B C1B C4B N4B -0.9(10) . . . . ?
C2B C1B C4B N4B 178.9(5) . . . . ?
O1B C1B C4B C3B -179.2(6) . . . . ?
C2B C1B C4B C3B 0.5(3) . . . . ?
C3B C4B N4B C41B -176.9(4) . . . . ?
C1B C4B N4B C41B 5.2(8) . . . . ?
C4B N4B C41B C42B 17.3(7) . . . . ?
C4B N4B C41B C49B -164.5(4) . . . . ?
C49B C41B C42B C43B 2.4(7) . . . . ?
N4B C41B C42B C43B -179.4(4) . . . . ?
C41B C42B C43B C44B -0.8(7) . . . . ?
C42B C43B C44B C45B -0.3(7) . . . . ?
C43B C44B C45B C49B -0.2(6) . . . . ?
C43B C44B C45B C46B -179.4(5) . . . . ?
C44B C45B C46B C47B 179.0(5) . . . . ?
C49B C45B C46B C47B -0.3(5) . . . . ?
C45B C46B C47B N48B 0.6(5) . . . . ?
C46B C47B N48B C49B -0.6(5) . . . . ?
C47B N48B C49B C41B 178.9(4) . . . . ?
C47B N48B C49B C45B 0.4(5) . . . . ?
C42B C41B C49B N48B 178.7(4) . . . . ?
N4B C41B C49B N48B 0.5(7) . . . . ?
C42B C41B C49B C45B -3.0(6) . . . . ?
N4B C41B C49B C45B 178.8(4) . . . . ?
C44B C45B C49B N48B -179.5(4) . . . . ?
C46B C45B C49B N48B -0.1(5) . . . . ?
C44B C45B C49B C41B 1.9(6) . . . . ?
C46B C45B C49B C41B -178.7(4) . . . . ?
O1C C1C C2C O2C -3.6(11) . . . . ?
C4C C1C C2C O2C 177.5(6) . . . . ?
O1C C1C C2C C3C 178.4(7) . . . . ?
C4C C1C C2C C3C -0.5(4) . . . . ?
C39C C31C C32C C33C 0.3(7) . . . . ?
N3C C31C C32C C33C 179.4(4) . . . . ?
C31C C32C C33C C34C 0.6(7) . . . . ?
C32C C33C C34C C35C -0.6(7) . . . . ?
C33C C34C C35C C39C -0.2(7) . . . . ?
C33C C34C C35C C36C -179.2(5) . . . . ?
C34C C35C C36C C37C 179.4(6) . . . . ?
C39C C35C C36C C37C 0.3(6) . . . . ?
C35C C36C C37C N38C -0.6(6) . . . . ?
C36C C37C N38C C39C 0.7(6) . . . . ?
C37C N38C C39C C31C 179.3(5) . . . . ?
C37C N38C C39C C35C -0.5(5) . . . . ?
C32C C31C C39C N38C 179.2(5) . . . . ?
N3C C31C C39C N38C 0.0(8) . . . . ?
C32C C31C C39C C35C -1.1(7) . . . . ?
N3C C31C C39C C35C 179.8(4) . . . . ?
C34C C35C C39C N38C -179.2(4) . . . . ?
C36C C35C C39C N38C 0.1(5) . . . . ?
C34C C35C C39C C31C 1.0(7) . . . . ?
C36C C35C C39C C31C -179.7(4) . . . . ?
O1C C1C C4C N4C 1.1(11) . . . . ?
C2C C1C C4C N4C -180.0(6) . . . . ?
O1C C1C C4C C3C -178.3(7) . . . . ?
C2C C1C C4C C3C 0.6(4) . . . . ?
C3C C4C N4C C41C -173.2(4) . . . . ?
C1C C4C N4C C41C 7.5(9) . . . . ?
N4C C4C C3C N3C 0.9(8) . . . . ?
C1C C4C C3C N3C -179.6(5) . . . . ?
N4C C4C C3C C2C 179.9(5) . . . . ?
C1C C4C C3C C2C -0.6(4) . . . . ?
O2C C2C C3C N3C 1.4(11) . . . . ?
C1C C2C C3C N3C 179.4(6) . . . . ?
O2C C2C C3C C4C -177.4(7) . . . . ?
C1C C2C C3C C4C 0.6(4) . . . . ?
C4C C3C N3C C31C -175.7(4) . . . . ?
C2C C3C N3C C31C 5.9(9) . . . . ?
C32C C31C N3C C3C 10.4(7) . . . . ?
C39C C31C N3C C3C -170.5(4) . . . . ?
C4C N4C C41C C42C 6.0(7) . . . . ?
C4C N4C C41C C49C -175.1(4) . . . . ?
C49C C41C C42C C43C 0.6(7) . . . . ?
N4C C41C C42C C43C 179.5(4) . . . . ?
C41C C42C C43C C44C -0.3(8) . . . . ?
C42C C43C C44C C45C 0.3(8) . . . . ?
C43C C44C C45C C49C -0.6(7) . . . . ?
C43C C44C C45C C46C -179.2(5) . . . . ?
C44C C45C C46C C47C 179.0(5) . . . . ?
C49C C45C C46C C47C 0.2(5) . . . . ?
C45C C46C C47C N48C -0.6(5) . . . . ?
C46C C47C N48C C49C 0.7(5) . . . . ?
C47C N48C C49C C41C 179.7(4) . . . . ?
C47C N48C C49C C45C -0.6(5) . . . . ?
C42C C41C C49C N48C 178.7(4) . . . . ?
N4C C41C C49C N48C -0.2(7) . . . . ?
C42C C41C C49C C45C -1.0(6) . . . . ?
N4C C41C C49C C45C -179.9(4) . . . . ?
C44C C45C C49C N48C -178.7(4) . . . . ?
C46C C45C C49C N48C 0.2(5) . . . . ?
C44C C45C C49C C41C 1.0(6) . . . . ?
C46C C45C C49C C41C 179.9(4) . . . . ?
O1D C1D C2D O2D -1.4(12) . . . . ?
C4D C1D C2D O2D 178.4(7) . . . . ?
O1D C1D C2D C3D -178.8(6) . . . . ?
C4D C1D C2D C3D 1.0(4) . . . . ?
O2D C2D C3D N3D 1.3(11) . . . . ?
C1D C2D C3D N3D 178.6(6) . . . . ?
O2D C2D C3D C4D -178.3(7) . . . . ?
C1D C2D C3D C4D -1.0(4) . . . . ?
C4D C3D N3D C31D -172.8(4) . . . . ?
C2D C3D N3D C31D 7.7(9) . . . . ?
C3D N3D C31D C39D 169.8(4) . . . . ?
C3D N3D C31D C32D -9.2(7) . . . . ?
C39D C31D C32D C33D -1.2(6) . . . . ?
N3D C31D C32D C33D 177.8(4) . . . . ?
C31D C32D C33D C34D 0.7(7) . . . . ?
C32D C33D C34D C35D 0.6(7) . . . . ?
C33D C34D C35D C39D -1.3(7) . . . . ?
C33D C34D C35D C36D -176.2(5) . . . . ?
C34D C35D C36D C37D 175.7(5) . . . . ?
C39D C35D C36D C37D 0.5(6) . . . . ?
C35D C36D C37D N38D -0.5(6) . . . . ?
C36D C37D N38D C39D 0.4(6) . . . . ?
C37D N38D C39D C31D -177.1(4) . . . . ?
C37D N38D C39D C35D -0.1(5) . . . . ?
C32D C31D C39D N38D 177.0(4) . . . . ?
N3D C31D C39D N38D -2.1(7) . . . . ?
C32D C31D C39D C35D 0.4(6) . . . . ?
N3D C31D C39D C35D -178.6(4) . . . . ?
C34D C35D C39D N38D -176.4(4) . . . . ?
C36D C35D C39D N38D -0.3(5) . . . . ?
C34D C35D C39D C31D 0.9(6) . . . . ?
C36D C35D C39D C31D 177.0(4) . . . . ?
N3D C3D C4D N4D -0.1(8) . . . . ?
C2D C3D C4D N4D 179.6(5) . . . . ?
N3D C3D C4D C1D -178.6(5) . . . . ?
C2D C3D C4D C1D 1.0(4) . . . . ?
O1D C1D C4D N4D 0.4(11) . . . . ?
C2D C1D C4D N4D -179.3(5) . . . . ?
O1D C1D C4D C3D 178.8(7) . . . . ?
C2D C1D C4D C3D -1.0(4) . . . . ?
C3D C4D N4D C41D 178.6(4) . . . . ?
C1D C4D N4D C41D -3.6(8) . . . . ?
C4D N4D C41D C42D -21.1(7) . . . . ?
C4D N4D C41D C49D 159.3(4) . . . . ?
N4D C41D C42D C43D 178.9(4) . . . . ?
C49D C41D C42D C43D -1.5(6) . . . . ?
C41D C42D C43D C44D 0.6(7) . . . . ?
C42D C43D C44D C45D 0.0(7) . . . . ?
C43D C44D C45D C49D 0.3(6) . . . . ?
C43D C44D C45D C46D -179.6(5) . . . . ?
C44D C45D C46D C47D 179.9(5) . . . . ?
C49D C45D C46D C47D 0.0(5) . . . . ?
C45D C46D C47D N48D -0.4(5) . . . . ?
C46D C47D N48D C49D 0.6(5) . . . . ?
C47D N48D C49D C41D -178.7(4) . . . . ?
C47D N48D C49D C45D -0.6(5) . . . . ?
C42D C41D C49D N48D 179.7(4) . . . . ?
N4D C41D C49D N48D -0.6(7) . . . . ?
C42D C41D C49D C45D 1.8(6) . . . . ?
N4D C41D C49D C45D -178.5(4) . . . . ?
C44D C45D C49D N48D -179.6(4) . . . . ?
C46D C45D C49D N48D 0.3(5) . . . . ?
C44D C45D C49D C41D -1.2(6) . . . . ?
C46D C45D C49D C41D 178.7(4) . . . . ?
C9E N1E C1E C2E -51.5(6) . . . . ?
C5E N1E C1E C2E -172.2(4) . . . . ?
C13E N1E C1E C2E 68.0(5) . . . . ?
N1E C1E C2E C3E 163.6(5) . . . . ?
C1E C2E C3E C4E -68.0(7) . . . . ?
C9E N1E C5E C6E 172.7(5) . . . . ?
C1E N1E C5E C6E -65.3(6) . . . . ?
C13E N1E C5E C6E 53.2(6) . . . . ?
N1E C5E C6E C7E 176.3(5) . . . . ?
C5E C6E C7E C8E 179.9(5) . . . . ?
C1E N1E C9E C10E -59.3(5) . . . . ?
C5E N1E C9E C10E 61.6(5) . . . . ?
C13E N1E C9E C10E -178.2(4) . . . . ?
N1E C9E C10E C11E 164.2(4) . . . . ?
C9E C10E C11E C12E -177.7(5) . . . . ?
C9E N1E C13E C14E -62.2(5) . . . . ?
C1E N1E C13E C14E 176.8(4) . . . . ?
C5E N1E C13E C14E 57.4(5) . . . . ?
N1E C13E C14E C15E -166.9(4) . . . . ?
C13E C14E C15E C16E -167.5(4) . . . . ?
C9F N1F C1F C2F -41.0(5) . . . . ?
C13F N1F C1F C2F -163.2(4) . . . . ?
C5F N1F C1F C2F 77.3(5) . . . . ?
N1F C1F C2F C3F -172.9(4) . . . . ?
C1F C2F C3F C4F -167.7(5) . . . . ?
C9F N1F C5F C6F -63.0(5) . . . . ?
C1F N1F C5F C6F 176.5(4) . . . . ?
C13F N1F C5F C6F 57.5(5) . . . . ?
N1F C5F C6F C7F -171.2(4) . . . . ?
C5F C6F C7F C8F 78.7(5) . . . . ?
C1F N1F C9F C10F -59.7(5) . . . . ?
C13F N1F C9F C10F 62.2(5) . . . . ?
C5F N1F C9F C10F -177.3(4) . . . . ?
N1F C9F C10F C11F 165.3(4) . . . . ?
C9F C10F C11F C12F 179.1(4) . . . . ?
C9F N1F C13F C14F 170.7(4) . . . . ?
C1F N1F C13F C14F -66.2(5) . . . . ?
C5F N1F C13F C14F 51.3(5) . . . . ?
N1F C13F C14F C15F -178.4(4) . . . . ?
C13F C14F C15F C16F 166.9(4) . . . . ?
C5G N1G C1G C2G 55.1(5) . . . . ?
C13G N1G C1G C2G -64.7(5) . . . . ?
C9G N1G C1G C2G 174.7(4) . . . . ?
N1G C1G C2G C3G -177.8(4) . . . . ?
C1G C2G C3G C4G 178.3(5) . . . . ?
C1G N1G C5G C6G 55.9(5) . . . . ?
C13G N1G C5G C6G 176.1(4) . . . . ?
C9G N1G C5G C6G -63.3(5) . . . . ?
N1G C5G C6G C7G 173.2(4) . . . . ?
C5G C6G C7G C8G -175.6(5) . . . . ?
C1G N1G C9G C10G 67.6(4) . . . . ?
C5G N1G C9G C10G -171.2(4) . . . . ?
C13G N1G C9G C10G -51.9(5) . . . . ?
N1G C9G C10G C11G 174.1(4) . . . . ?
C9G C10G C11G C12G -178.8(4) . . . . ?
C1G N1G C13G C14G -174.9(3) . . . . ?
C5G N1G C13G C14G 63.6(4) . . . . ?
C9G N1G C13G C14G -55.9(5) . . . . ?
N1G C13G C14G C15G 165.6(3) . . . . ?
C13G C14G C15G C16G 166.2(4) . . . . ?
C9H N1H C1H C2H 53.5(5) . . . . ?
C13H N1H C1H C2H 173.8(4) . . . . ?
C5H N1H C1H C2H -65.6(5) . . . . ?
N1H C1H C2H C3H 174.8(4) . . . . ?
C1H C2H C3H C4H -179.2(5) . . . . ?
C1H N1H C5H C6H -169.6(4) . . . . ?
C9H N1H C5H C6H 68.8(5) . . . . ?
C13H N1H C5H C6H -49.6(5) . . . . ?
N1H C5H C6H C7H -179.2(4) . . . . ?
C5H C6H C7H C8H -179.5(5) . . . . ?
C1H N1H C9H C10H 56.1(5) . . . . ?
C13H N1H C9H C10H -64.7(4) . . . . ?
C5H N1H C9H C10H 175.7(4) . . . . ?
N1H C9H C10H C11H -171.5(4) . . . . ?
C9H C10H C11H C12H 73.3(6) . . . . ?
C1H N1H C13H C14H 62.0(4) . . . . ?
C9H N1H C13H C14H -175.7(3) . . . . ?
C5H N1H C13H C14H -57.6(5) . . . . ?
N1H C13H C14H C15H 165.6(4) . . . . ?
C13H C14H C15H C16H 170.2(4) . . . . ?
