#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/19/2221962.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221962
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Jebas, Samuel Robinson'
'Sujith, K. V'
'Kalluraya, Balakrishna'
_publ_section_title
4-{[(E)-(4-Chlorophenyl)methylidene]amino}-3-{2-[4-(2-methylpropyl)phenyl]ethyl}-1H-1,2,4-triazole-5(4H)-thione
_journal_coeditor_code           CI2794
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1242
_journal_page_last               o1243
_journal_paper_doi               10.1107/S160053680901650X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H23 Cl N4 S'
_chemical_formula_moiety         'C21 H23 Cl N4 S'
_chemical_formula_sum            'C21 H23 Cl N4 S'
_chemical_formula_weight         398.94
_chemical_name_common
;
4-{[(E)-(4-Chlorophenyl)methylidene]amino}-3-{2-[4-(2-
methylpropyl)phenyl]ethyl}-1H-1,2,4-triazole-5(4H)-thione
;
_chemical_name_systematic
;
4-{[(E)-(4-Chlorophenyl)methylidene]amino}-5-{2-[4-(2-methylpropyl)\
phenyl]ethyl}-4H-1,2,4-triazole-3-thiol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.8610(10)
_cell_angle_beta                 101.5200(10)
_cell_angle_gamma                92.2540(10)
_cell_formula_units_Z            18
_cell_length_a                   13.1781(2)
_cell_length_b                   23.7731(4)
_cell_length_c                   30.8550(5)
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      2.44
_cell_volume                     9447.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            157626
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         0.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.634
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2230
_refine_ls_number_reflns         38430
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0694P)²+3.1587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                27090
_reflns_number_total             38430
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2794.cif
_cod_data_source_block           I
_cod_database_code               2221962
_cod_database_fobs_code          2221962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1A 0.85383(5) 0.82060(3) 0.703247(19) 0.03750(15) Uani d . 1 . .
S S1A 0.25870(5) 0.80270(2) 0.780325(18) 0.02729(13) Uani d . 1 . .
N N1A 0.23128(14) 0.88548(7) 0.84039(6) 0.0237(4) Uani d . 1 . .
H H1AB 0.1724 0.8711 0.8434 0.028 Uiso calc R 1 . .
N N2A 0.27375(14) 0.93578(7) 0.86153(6) 0.0246(4) Uani d . 1 . .
N N3A 0.37677(13) 0.89701(7) 0.82143(5) 0.0202(4) Uani d . 1 . .
N N4A 0.46114(14) 0.89728(7) 0.80031(5) 0.0211(4) Uani d . 1 . .
C C1A 0.64370(17) 0.88998(9) 0.76293(7) 0.0231(5) Uani d . 1 . .
H H1AA 0.6300 0.9258 0.7732 0.028 Uiso calc R 1 . .
C C2A 0.72680(17) 0.88322(9) 0.74275(7) 0.0262(5) Uani d . 1 . .
H H2AA 0.7693 0.9141 0.7393 0.031 Uiso calc R 1 . .
C C3A 0.74637(18) 0.82949(9) 0.72757(7) 0.0260(5) Uani d . 1 . .
C C4A 0.68417(18) 0.78280(9) 0.73183(7) 0.0267(5) Uani d . 1 . .
H H4AA 0.6979 0.7472 0.7212 0.032 Uiso calc R 1 . .
C C5A 0.60083(18) 0.79017(9) 0.75234(7) 0.0246(5) Uani d . 1 . .
H H5AA 0.5585 0.7591 0.7556 0.030 Uiso calc R 1 . .
C C6A 0.57929(16) 0.84360(8) 0.76826(6) 0.0202(4) Uani d . 1 . .
C C7A 0.49208(17) 0.84877(9) 0.79050(6) 0.0223(5) Uani d . 1 . .
H H7AA 0.4585 0.8164 0.7977 0.027 Uiso calc R 1 . .
C C8A 0.28930(17) 0.86102(9) 0.81480(6) 0.0217(5) Uani d . 1 . .
C C9A 0.36170(17) 0.94227(8) 0.84916(7) 0.0213(5) Uani d . 1 . .
C C10A 0.43785(17) 0.99199(8) 0.86148(7) 0.0224(5) Uani d . 1 . .
H H10A 0.4649 1.0007 0.8351 0.027 Uiso calc R 1 . .
C C11A 0.52965(17) 0.97921(8) 0.89767(7) 0.0220(5) Uani d . 1 . .
C C12A 0.51540(18) 0.96624(9) 0.93983(7) 0.0249(5) Uani d . 1 . .
H H12A 0.4488 0.9632 0.9456 0.030 Uiso calc R 1 . .
C C13A 0.60008(18) 0.95797(9) 0.97309(7) 0.0278(5) Uani d . 1 . .
H H13A 0.5892 0.9495 1.0010 0.033 Uiso calc R 1 . .
C C14A 0.70079(18) 0.96204(9) 0.96593(7) 0.0288(5) Uani d . 1 . .
C C15A 0.71414(18) 0.97422(9) 0.92368(7) 0.0295(5) Uani d . 1 . .
H H15A 0.7808 0.9770 0.9180 0.035 Uiso calc R 1 . .
C C16A 0.63030(18) 0.98220(9) 0.89010(7) 0.0262(5) Uani d . 1 . .
H H16A 0.6413 0.9897 0.8620 0.031 Uiso calc R 1 . .
C C17A 0.7925(2) 0.95564(10) 1.00328(8) 0.0371(6) Uani d . 1 . .
H H17A 0.7800 0.9219 1.0183 0.045 Uiso calc R 1 . .
H H17B 0.8536 0.9504 0.9908 0.045 Uiso calc R 1 . .
C C18A 0.8142(2) 1.00507(11) 1.03694(8) 0.0423(7) Uani d . 1 . .
H H18A 0.7532 1.0075 1.0505 0.051 Uiso calc R 1 . .
C C19A 0.9063(2) 0.99401(14) 1.07425(10) 0.0664(10) Uani d . 1 . .
H H19A 0.9162 1.0247 1.0964 0.100 Uiso calc R 1 . .
H H19B 0.9678 0.9909 1.0623 0.100 Uiso calc R 1 . .
H H19C 0.8922 0.9595 1.0874 0.100 Uiso calc R 1 . .
C C20A 0.8294(3) 1.06006(12) 1.01865(11) 0.0753(11) Uani d . 1 . .
H H20A 0.7700 1.0668 0.9963 0.113 Uiso calc R 1 . .
H H20B 0.8901 1.0599 1.0058 0.113 Uiso calc R 1 . .
H H20C 0.8382 1.0893 1.0419 0.113 Uiso calc R 1 . .
C C21A 0.38360(18) 1.04385(9) 0.87514(7) 0.0296(5) Uani d . 1 . .
H H21A 0.3294 1.0526 0.8510 0.044 Uiso calc R 1 . .
H H21B 0.4330 1.0753 0.8825 0.044 Uiso calc R 1 . .
H H21C 0.3544 1.0361 0.9005 0.044 Uiso calc R 1 . .
Cl Cl1B -0.13778(5) 0.99741(3) 0.82181(2) 0.03966(16) Uani d . 1 . .
S S1B 0.48175(5) 1.06825(2) 0.758803(18) 0.02621(13) Uani d . 1 . .
N N1B 0.51925(14) 0.98842(7) 0.69898(5) 0.0238(4) Uani d . 1 . .
H H1BB 0.5765 1.0052 0.6963 0.029 Uiso calc R 1 . .
N N2B 0.48270(14) 0.93719(7) 0.67713(6) 0.0245(4) Uani d . 1 . .
N N3B 0.37483(13) 0.97019(7) 0.71727(5) 0.0198(4) Uani d . 1 . .
N N4B 0.28658(13) 0.96490(7) 0.73551(5) 0.0208(4) Uani d . 1 . .
C C1B 0.09189(17) 0.95660(8) 0.76112(7) 0.0231(5) Uani d . 1 . .
H H1BA 0.1102 0.9254 0.7455 0.028 Uiso calc R 1 . .
C C2B 0.00098(18) 0.95409(9) 0.77678(7) 0.0262(5) Uani d . 1 . .
H H2BA -0.0425 0.9217 0.7714 0.031 Uiso calc R 1 . .
C C3B -0.02473(18) 1.00067(10) 0.80065(7) 0.0266(5) Uani d . 1 . .
C C4B 0.03792(19) 1.04946(9) 0.80802(7) 0.0292(5) Uani d . 1 . .
H H4BA 0.0198 1.0804 0.8240 0.035 Uiso calc R 1 . .
C C5B 0.12753(18) 1.05204(9) 0.79153(7) 0.0261(5) Uani d . 1 . .
H H5BA 0.1691 1.0852 0.7959 0.031 Uiso calc R 1 . .
C C6B 0.15686(17) 1.00537(8) 0.76832(6) 0.0211(5) Uani d . 1 . .
C C7B 0.25204(17) 1.00978(9) 0.75097(6) 0.0220(5) Uani d . 1 . .
H H7BA 0.2871 1.0445 0.7511 0.026 Uiso calc R 1 . .
C C8B 0.45772(17) 1.00959(8) 0.72473(6) 0.0216(5) Uani d . 1 . .
C C9B 0.39551(17) 0.92678(8) 0.68903(6) 0.0210(5) Uani d . 1 . .
C C10B 0.32423(16) 0.87562(8) 0.67458(7) 0.0227(5) Uani d . 1 . .
H H10B 0.3005 0.8623 0.7006 0.027 Uiso calc R 1 . .
C C11B 0.22964(17) 0.89028(8) 0.64081(7) 0.0213(5) Uani d . 1 . .
C C12B 0.24070(17) 0.91431(9) 0.60174(7) 0.0243(5) Uani d . 1 . .
H H12B 0.3067 0.9224 0.5966 0.029 Uiso calc R 1 . .
C C13B 0.15441(18) 0.92629(9) 0.57037(7) 0.0264(5) Uani d . 1 . .
H H13B 0.1636 0.9424 0.5445 0.032 Uiso calc R 1 . .
C C14B 0.05462(18) 0.91472(9) 0.57686(7) 0.0270(5) Uani d . 1 A .
C C15B 0.04343(18) 0.89046(9) 0.61604(7) 0.0300(5) Uani d . 1 . .
H H15B -0.0226 0.8822 0.6212 0.036 Uiso calc R 1 . .
C C16B 0.13016(17) 0.87850(9) 0.64746(7) 0.0253(5) Uani d . 1 . .
H H16B 0.1212 0.8623 0.6734 0.030 Uiso calc R 1 . .
C C17B -0.03791(19) 0.92605(10) 0.54174(8) 0.0358(6) Uani d . 1 . .
H H17C -0.0315 0.9647 0.5336 0.043 Uiso calc PR 0.764(7) A 1
H H17Q -0.1000 0.9221 0.5540 0.043 Uiso calc PR 0.764(7) A 1
H H17R -0.0145 0.9485 0.5203 0.043 Uiso d PR 0.236(7) A 2
H H17S -0.0835 0.9483 0.5554 0.043 Uiso d PR 0.236(7) A 2
C C18B -0.0503(3) 0.88723(13) 0.50063(10) 0.0308(10) Uani d PU 0.764(7) A 1
H H18B 0.0062 0.8989 0.4861 0.037 Uiso calc PR 0.764(7) A 1
C C19B -0.0382(4) 0.8256(2) 0.50700(19) 0.0389(12) Uani d PU 0.764(7) A 1
H H19D 0.0303 0.8199 0.5233 0.058 Uiso calc PR 0.764(7) A 1
H H19E -0.0489 0.8053 0.4786 0.058 Uiso calc PR 0.764(7) A 1
H H19F -0.0884 0.8120 0.5232 0.058 Uiso calc PR 0.764(7) A 1
C C20B -0.1495(4) 0.8974(2) 0.46773(15) 0.0476(12) Uani d PU 0.764(7) A 1
H H20D -0.1519 0.8750 0.4408 0.071 Uiso calc PR 0.764(7) A 1
H H20E -0.1509 0.9366 0.4615 0.071 Uiso calc PR 0.764(7) A 1
H H20F -0.2084 0.8872 0.4802 0.071 Uiso calc PR 0.764(7) A 1
C C18X -0.0996(8) 0.8745(4) 0.5164(3) 0.017(3) Uiso d PU 0.236(7) A 2
H H18J -0.1447 0.8658 0.5372 0.020 Uiso calc PR 0.236(7) A 2
C C19X -0.0640(16) 0.8310(9) 0.5134(7) 0.037(5) Uiso d PU 0.236(7) A 2
H H19G -0.0630 0.8119 0.5402 0.055 Uiso calc PR 0.236(7) A 2
H H19H 0.0055 0.8363 0.5087 0.055 Uiso calc PR 0.236(7) A 2
H H19I -0.1051 0.8087 0.4888 0.055 Uiso calc PR 0.236(7) A 2
C C20X -0.1838(12) 0.8951(7) 0.4767(5) 0.031(3) Uiso d PU 0.236(7) A 2
H H20G -0.2331 0.8645 0.4651 0.046 Uiso calc PR 0.236(7) A 2
H H20H -0.1501 0.9074 0.4538 0.046 Uiso calc PR 0.236(7) A 2
H H20I -0.2191 0.9258 0.4874 0.046 Uiso calc PR 0.236(7) A 2
C C21B 0.38263(17) 0.82869(9) 0.65628(7) 0.0277(5) Uani d . 1 . .
H H21D 0.4402 0.8195 0.6787 0.041 Uiso calc R 1 . .
H H21E 0.4076 0.8412 0.6310 0.041 Uiso calc R 1 . .
H H21F 0.3368 0.7959 0.6476 0.041 Uiso calc R 1 . .
Cl Cl1C 0.38051(5) 0.10472(3) 0.632486(19) 0.03874(15) Uani d . 1 . .
S S1C -0.23891(4) 0.02693(2) 0.695205(17) 0.02521(13) Uani d . 1 . .
N N1C -0.28244(14) 0.11008(7) 0.75088(5) 0.0232(4) Uani d . 1 . .
H H1CB -0.3388 0.0928 0.7541 0.028 Uiso calc R 1 . .
N N2C -0.24996(14) 0.16287(7) 0.77044(6) 0.0244(4) Uani d . 1 . .
N N3C -0.13860(13) 0.12876(7) 0.73237(5) 0.0199(4) Uani d . 1 . .
N N4C -0.04987(13) 0.13417(7) 0.71452(5) 0.0201(4) Uani d . 1 . .
C C1C 0.14639(17) 0.14414(9) 0.69089(7) 0.0234(5) Uani d . 1 . .
H H1CA 0.1263 0.1753 0.7059 0.028 Uiso calc R 1 . .
C C2C 0.23754(17) 0.14752(9) 0.67526(7) 0.0261(5) Uani d . 1 . .
H H2CA 0.2789 0.1807 0.6797 0.031 Uiso calc R 1 . .
C C3C 0.26654(17) 0.10072(10) 0.65291(7) 0.0261(5) Uani d . 1 . .
C C4C 0.20609(18) 0.05100(9) 0.64595(7) 0.0279(5) Uani d . 1 . .
H H4CA 0.2261 0.0201 0.6306 0.033 Uiso calc R 1 . .
C C5C 0.11595(18) 0.04784(9) 0.66201(7) 0.0248(5) Uani d . 1 . .
H H5CA 0.0757 0.0142 0.6579 0.030 Uiso calc R 1 . .
C C6C 0.08405(16) 0.09423(8) 0.68433(6) 0.0203(5) Uani d . 1 . .
C C7C -0.01182(16) 0.08933(8) 0.70132(6) 0.0212(5) Uani d . 1 . .
H H7CA -0.0445 0.0542 0.7025 0.025 Uiso calc R 1 . .
C C8C -0.21894(17) 0.08805(8) 0.72646(7) 0.0212(5) Uani d . 1 . .
C C9C -0.16298(17) 0.17350(8) 0.75831(6) 0.0204(5) Uani d . 1 . .
C C10C -0.09444(17) 0.22588(8) 0.77116(7) 0.0224(5) Uani d . 1 . .
H H10C -0.0722 0.2385 0.7446 0.027 Uiso calc R 1 . .
C C11C 0.00160(17) 0.21418(8) 0.80516(7) 0.0226(5) Uani d . 1 . .
C C12C -0.00735(18) 0.18729(9) 0.84341(7) 0.0254(5) Uani d . 1 . .
H H12C -0.0726 0.1754 0.8477 0.030 Uiso calc R 1 . .
C C13C 0.07946(18) 0.17800(9) 0.87509(7) 0.0286(5) Uani d . 1 . .
H H13C 0.0716 0.1599 0.9003 0.034 Uiso calc R 1 . .
C C14C 0.17827(18) 0.19510(9) 0.87012(7) 0.0307(5) Uani d . 1 . .
C C15C 0.18699(19) 0.22212(10) 0.83171(7) 0.0336(6) Uani d . 1 . .
H H15C 0.2522 0.2340 0.8275 0.040 Uiso calc R 1 . .
C C16C 0.09996(18) 0.23145(10) 0.79982(7) 0.0298(5) Uani d . 1 . .
H H16C 0.1076 0.2495 0.7745 0.036 Uiso calc R 1 . .
C C17C 0.2725(2) 0.18702(11) 0.90596(8) 0.0385(6) Uani d . 1 . .
H H17D 0.3344 0.1983 0.8954 0.046 Uiso calc R 1 . .
H H17E 0.2759 0.1473 0.9116 0.046 Uiso calc R 1 . .
C C18C 0.2714(2) 0.22064(11) 0.94913(8) 0.0395(6) Uani d . 1 . .
H H18C 0.2154 0.2042 0.9618 0.047 Uiso calc R 1 . .
C C19C 0.2511(2) 0.28123(10) 0.94309(8) 0.0358(6) Uani d . 1 . .
H H19J 0.1824 0.2843 0.9260 0.054 Uiso calc R 1 . .
H H19K 0.3007 0.2976 0.9278 0.054 Uiso calc R 1 . .
H H19L 0.2571 0.3008 0.9715 0.054 Uiso calc R 1 . .
C C20C 0.3740(2) 0.21397(12) 0.98213(9) 0.0560(8) Uani d . 1 . .
H H20J 0.3719 0.2336 1.0099 0.084 Uiso calc R 1 . .
H H20K 0.4306 0.2295 0.9705 0.084 Uiso calc R 1 . .
H H20L 0.3834 0.1747 0.9866 0.084 Uiso calc R 1 . .
C C21C -0.15519(17) 0.27256(9) 0.78850(7) 0.0273(5) Uani d . 1 . .
H H21G -0.2145 0.2797 0.7661 0.041 Uiso calc R 1 . .
H H21H -0.1115 0.3064 0.7957 0.041 Uiso calc R 1 . .
H H21I -0.1778 0.2609 0.8145 0.041 Uiso calc R 1 . .
Cl Cl1D 0.37045(5) 0.28423(3) 0.74544(2) 0.04183(16) Uani d . 1 . .
S S1D 0.96227(5) 0.30506(2) 0.666660(19) 0.02873(14) Uani d . 1 . .
N N1D 0.99868(14) 0.21702(7) 0.61318(6) 0.0242(4) Uani d . 1 . .
H H1DB 1.0572 0.2316 0.6098 0.029 Uiso calc R 1 . .
N N2D 0.95998(14) 0.16449(7) 0.59513(6) 0.0239(4) Uani d . 1 . .
N N3D 0.85226(13) 0.20589(7) 0.63133(5) 0.0192(4) Uani d . 1 . .
N N4D 0.76695(13) 0.20644(7) 0.65203(5) 0.0204(4) Uani d . 1 . .
C C1D 0.58706(17) 0.21390(9) 0.69013(7) 0.0234(5) Uani d . 1 . .
H H1DA 0.6055 0.1777 0.6831 0.028 Uiso calc R 1 . .
C C2D 0.50422(18) 0.22107(9) 0.71066(7) 0.0274(5) Uani d . 1 . .
H H2DA 0.4675 0.1899 0.7180 0.033 Uiso calc R 1 . .
C C3D 0.47642(18) 0.27519(10) 0.72026(7) 0.0271(5) Uani d . 1 . .
C C4D 0.53066(19) 0.32223(9) 0.71050(7) 0.0292(5) Uani d . 1 . .
H H4DA 0.5114 0.3583 0.7174 0.035 Uiso calc R 1 . .
C C5D 0.61388(18) 0.31474(9) 0.69028(7) 0.0261(5) Uani d . 1 . .
H H5DA 0.6509 0.3461 0.6835 0.031 Uiso calc R 1 . .
C C6D 0.64357(17) 0.26058(8) 0.67978(6) 0.0216(5) Uani d . 1 . .
C C7D 0.73190(17) 0.25500(9) 0.65830(7) 0.0231(5) Uani d . 1 . .
H H7DA 0.7629 0.2869 0.6491 0.028 Uiso calc R 1 . .
C C8D 0.93738(17) 0.24321(8) 0.63626(7) 0.0221(5) Uani d . 1 . .
C C9D 0.87164(17) 0.15822(8) 0.60703(7) 0.0207(5) Uani d . 1 . .
C C10D 0.79832(17) 0.10732(8) 0.59684(7) 0.0219(5) Uani d . 1 . .
H H10D 0.7750 0.0988 0.6242 0.026 Uiso calc R 1 . .
C C11D 0.70285(16) 0.11824(8) 0.56214(7) 0.0205(5) Uani d . 1 . .
C C12D 0.71159(17) 0.13153(9) 0.51955(7) 0.0245(5) Uani d . 1 . .
H H12D 0.7768 0.1355 0.5126 0.029 Uiso calc R 1 . .
C C13D 0.62404(18) 0.13894(9) 0.48753(7) 0.0259(5) Uani d . 1 . .
H H13D 0.6316 0.1483 0.4594 0.031 Uiso calc R 1 . .
C C14D 0.52500(17) 0.13275(8) 0.49657(7) 0.0237(5) Uani d . 1 . .
C C15D 0.51685(17) 0.11976(9) 0.53907(7) 0.0252(5) Uani d . 1 . .
H H15D 0.4516 0.1155 0.5460 0.030 Uiso calc R 1 . .
C C16D 0.60436(17) 0.11306(8) 0.57150(7) 0.0234(5) Uani d . 1 . .
H H16D 0.5969 0.1050 0.5999 0.028 Uiso calc R 1 . .
C C17D 0.42990(18) 0.13953(10) 0.46129(7) 0.0306(5) Uani d . 1 . .
H H17F 0.4330 0.1774 0.4511 0.037 Uiso calc R 1 . .
H H17G 0.3693 0.1360 0.4746 0.037 Uiso calc R 1 . .
C C18D 0.4155(2) 0.09812(10) 0.42165(8) 0.0373(6) Uani d . 1 . .
H H18D 0.4742 0.1051 0.4072 0.045 Uiso calc R 1 . .
C C19D 0.3172(2) 0.10925(12) 0.38805(9) 0.0489(7) Uani d . 1 . .
H H19M 0.3188 0.1481 0.3809 0.073 Uiso calc R 1 . .
H H19N 0.2575 0.1011 0.4005 0.073 Uiso calc R 1 . .
H H19O 0.3137 0.0856 0.3616 0.073 Uiso calc R 1 . .
C C20D 0.4168(3) 0.03784(11) 0.43289(10) 0.0654(10) Uani d . 1 . .
H H20M 0.4824 0.0310 0.4514 0.098 Uiso calc R 1 . .
H H20N 0.4067 0.0141 0.4061 0.098 Uiso calc R 1 . .
H H20O 0.3621 0.0297 0.4484 0.098 Uiso calc R 1 . .
C C21D 0.85355(18) 0.05629(9) 0.58289(7) 0.0284(5) Uani d . 1 . .
H H21J 0.9129 0.0502 0.6056 0.043 Uiso calc R 1 . .
H H21K 0.8756 0.0630 0.5557 0.043 Uiso calc R 1 . .
H H21L 0.8069 0.0235 0.5786 0.043 Uiso calc R 1 . .
Cl Cl1E 0.83044(5) 0.32101(4) 0.52096(2) 0.0523(2) Uani d . 1 . .
S S1E 0.23746(4) 0.26006(2) 0.605360(18) 0.02509(13) Uani d . 1 . .
N N1E 0.18327(14) 0.35298(7) 0.64801(6) 0.0245(4) Uani d . 1 . .
H H1EB 0.1299 0.3358 0.6543 0.029 Uiso calc R 1 . .
N N2E 0.20849(14) 0.40927(7) 0.65912(6) 0.0243(4) Uani d . 1 . .
N N3E 0.32237(13) 0.36989(7) 0.62506(5) 0.0191(4) Uani d . 1 . .
N N4E 0.40700(13) 0.37266(7) 0.60432(5) 0.0204(4) Uani d . 1 . .
C C1E 0.59372(17) 0.37713(9) 0.57074(7) 0.0254(5) Uani d . 1 . .
H H1EA 0.5685 0.4117 0.5778 0.031 Uiso calc R 1 . .
C C2E 0.68195(18) 0.37577(10) 0.55298(7) 0.0308(5) Uani d . 1 . .
H H2EA 0.7166 0.4090 0.5482 0.037 Uiso calc R 1 . .
C C3E 0.71792(18) 0.32367(11) 0.54239(7) 0.0316(6) Uani d . 1 . .
C C4E 0.66797(19) 0.27400(10) 0.54895(7) 0.0340(6) Uani d . 1 . .
H H4EA 0.6929 0.2396 0.5413 0.041 Uiso calc R 1 . .
C C5E 0.58016(18) 0.27578(9) 0.56701(7) 0.0281(5) Uani d . 1 . .
H H5EA 0.5461 0.2423 0.5717 0.034 Uiso calc R 1 . .
C C6E 0.54213(16) 0.32738(9) 0.57820(6) 0.0206(5) Uani d . 1 . .
C C7E 0.45121(17) 0.32657(8) 0.59876(7) 0.0216(5) Uani d . 1 . .
H H7EA 0.4258 0.2929 0.6077 0.026 Uiso calc R 1 . .
C C8E 0.24898(17) 0.32730(8) 0.62652(7) 0.0214(5) Uani d . 1 . .
C C9E 0.29259(16) 0.41873(8) 0.64459(6) 0.0203(5) Uani d . 1 . .
C C10E 0.35474(16) 0.47371(8) 0.64964(7) 0.0205(5) Uani d . 1 . .
H H10E 0.3820 0.4782 0.6226 0.025 Uiso calc R 1 . .
C C11E 0.44614(16) 0.47289(8) 0.68857(7) 0.0193(4) Uani d . 1 . .
C C12E 0.42888(17) 0.47057(8) 0.73171(7) 0.0239(5) Uani d . 1 . .
H H12E 0.3613 0.4687 0.7364 0.029 Uiso calc R 1 . .
C C13E 0.51114(18) 0.47104(8) 0.76738(7) 0.0249(5) Uani d . 1 . .
H H13E 0.4979 0.4700 0.7958 0.030 Uiso calc R 1 . .
C C14E 0.61355(17) 0.47297(8) 0.76179(7) 0.0222(5) Uani d . 1 . .
C C15E 0.63021(17) 0.47492(9) 0.71866(7) 0.0242(5) Uani d . 1 . .
H H15E 0.6977 0.4763 0.7139 0.029 Uiso calc R 1 . .
C C16E 0.54792(17) 0.47485(8) 0.68273(7) 0.0225(5) Uani d . 1 . .
H H16E 0.5612 0.4761 0.6543 0.027 Uiso calc R 1 . .
C C17E 0.70236(18) 0.47314(9) 0.80112(7) 0.0288(5) Uani d . 1 . .
H H17H 0.6797 0.4890 0.8270 0.035 Uiso calc R 1 . .
H H17I 0.7585 0.4977 0.7958 0.035 Uiso calc R 1 . .
C C18E 0.74432(17) 0.41484(9) 0.81149(7) 0.0267(5) Uani d . 1 . .
H H18E 0.7640 0.3982 0.7848 0.032 Uiso calc R 1 . .
C C19E 0.84109(19) 0.42163(11) 0.84840(8) 0.0375(6) Uani d . 1 . .
H H19P 0.8693 0.3854 0.8539 0.056 Uiso calc R 1 . .
H H19Q 0.8230 0.4375 0.8749 0.056 Uiso calc R 1 . .
H H19R 0.8918 0.4463 0.8396 0.056 Uiso calc R 1 . .
C C20E 0.66371(19) 0.37535(9) 0.82456(7) 0.0304(5) Uani d . 1 . .
H H20P 0.6036 0.3712 0.8010 0.046 Uiso calc R 1 . .
H H20Q 0.6444 0.3907 0.8510 0.046 Uiso calc R 1 . .
H H20R 0.6921 0.3392 0.8300 0.046 Uiso calc R 1 . .
C C21E 0.28509(17) 0.52254(9) 0.65482(7) 0.0265(5) Uani d . 1 . .
H H21M 0.2309 0.5227 0.6289 0.040 Uiso calc R 1 . .
H H21N 0.3256 0.5575 0.6584 0.040 Uiso calc R 1 . .
H H21O 0.2551 0.5180 0.6804 0.040 Uiso calc R 1 . .
Cl Cl1F 0.61591(5) 0.22275(3) 0.07918(2) 0.04443(17) Uani d . 1 . .
S S1F 0.01418(5) 0.15690(2) 0.156284(18) 0.02538(13) Uani d . 1 . .
N N1F -0.03279(14) 0.24510(7) 0.20618(6) 0.0230(4) Uani d . 1 . .
H H1FB -0.0873 0.2276 0.2112 0.028 Uiso calc R 1 . .
N N2F -0.00403(14) 0.29996(7) 0.22143(6) 0.0237(4) Uani d . 1 . .
N N3F 0.10801(13) 0.26323(7) 0.18493(5) 0.0191(4) Uani d . 1 . .
N N4F 0.19458(13) 0.26727(7) 0.16541(5) 0.0203(4) Uani d . 1 . .
C C1F 0.38710(17) 0.27321(9) 0.13664(7) 0.0229(5) Uani d . 1 . .
H H1FA 0.3670 0.3067 0.1486 0.028 Uiso calc R 1 . .
C C2F 0.47581(17) 0.27338(9) 0.11922(7) 0.0262(5) Uani d . 1 . .
H H2FA 0.5157 0.3066 0.1195 0.031 Uiso calc R 1 . .
C C3F 0.50449(18) 0.22315(10) 0.10123(7) 0.0274(5) Uani d . 1 . .
C C4F 0.44603(18) 0.17331(10) 0.10040(7) 0.0290(5) Uani d . 1 . .
H H4FA 0.4656 0.1401 0.0879 0.035 Uiso calc R 1 . .
C C5F 0.35829(17) 0.17378(9) 0.11835(7) 0.0252(5) Uani d . 1 . .
H H5FA 0.3192 0.1403 0.1183 0.030 Uiso calc R 1 . .
C C6F 0.32706(16) 0.22344(8) 0.13659(6) 0.0204(5) Uani d . 1 . .
C C7F 0.23444(16) 0.22115(8) 0.15585(6) 0.0209(5) Uani d . 1 . .
H H7FA 0.2048 0.1866 0.1611 0.025 Uiso calc R 1 . .
C C8F 0.03097(16) 0.22131(8) 0.18287(6) 0.0207(5) Uani d . 1 . .
C C9F 0.08118(17) 0.31028(8) 0.20781(6) 0.0208(5) Uani d . 1 . .
C C10F 0.14413(16) 0.36518(8) 0.21492(7) 0.0210(5) Uani d . 1 . .
H H10F 0.1732 0.3707 0.1885 0.025 Uiso calc R 1 . .
C C11F 0.23369(16) 0.36485(8) 0.25454(7) 0.0197(4) Uani d . 1 . .
C C12F 0.21410(17) 0.36079(9) 0.29701(7) 0.0235(5) Uani d . 1 . .
H H12F 0.1461 0.3562 0.3009 0.028 Uiso calc R 1 . .
C C13F 0.29481(17) 0.36354(9) 0.33353(7) 0.0243(5) Uani d . 1 . .
H H13F 0.2799 0.3610 0.3616 0.029 Uiso calc R 1 . .
C C14F 0.39763(17) 0.36997(8) 0.32934(7) 0.0223(5) Uani d . 1 . .
C C15F 0.41655(17) 0.37352(9) 0.28657(7) 0.0238(5) Uani d . 1 . .
H H15F 0.4846 0.3777 0.2827 0.029 Uiso calc R 1 . .
C C16F 0.33629(17) 0.37100(8) 0.24988(7) 0.0225(5) Uani d . 1 . .
H H16F 0.3511 0.3734 0.2218 0.027 Uiso calc R 1 . .
C C17F 0.48446(18) 0.37296(9) 0.36946(7) 0.0286(5) Uani d . 1 . .
H H17J 0.4576 0.3860 0.3951 0.034 Uiso calc R 1 . .
H H17K 0.5370 0.4007 0.3653 0.034 Uiso calc R 1 . .
C C18F 0.53579(18) 0.31678(10) 0.37932(7) 0.0293(5) Uani d . 1 . .
H H18F 0.5596 0.3030 0.3528 0.035 Uiso calc R 1 . .
C C19F 0.6300(2) 0.32591(12) 0.41714(8) 0.0424(7) Uani d . 1 . .
H H19S 0.6626 0.2908 0.4225 0.064 Uiso calc R 1 . .
H H19T 0.6083 0.3398 0.4434 0.064 Uiso calc R 1 . .
H H19U 0.6784 0.3529 0.4093 0.064 Uiso calc R 1 . .
C C20F 0.46005(19) 0.27271(10) 0.39009(8) 0.0334(6) Uani d . 1 . .
H H20S 0.4026 0.2664 0.3655 0.050 Uiso calc R 1 . .
H H20T 0.4352 0.2856 0.4159 0.050 Uiso calc R 1 . .
H H20U 0.4942 0.2381 0.3957 0.050 Uiso calc R 1 . .
C C21F 0.07324(17) 0.41368(9) 0.22009(7) 0.0260(5) Uani d . 1 . .
H H21P 0.0197 0.4140 0.1940 0.039 Uiso calc R 1 . .
H H21Q 0.1133 0.4489 0.2242 0.039 Uiso calc R 1 . .
H H21R 0.0424 0.4085 0.2454 0.039 Uiso calc R 1 . .
Cl Cl1G 0.58511(5) 0.40958(3) 0.18862(2) 0.04281(16) Uani d . 1 . .
S S1G 1.16825(4) 0.42348(2) 0.104365(18) 0.02504(13) Uani d . 1 . .
N N1G 1.21206(14) 0.32959(7) 0.05923(6) 0.0233(4) Uani d . 1 . .
H H1GB 1.2698 0.3442 0.0550 0.028 Uiso calc R 1 . .
N N2G 1.17793(14) 0.27500(7) 0.04536(6) 0.0231(4) Uani d . 1 . .
N N3G 1.06574(13) 0.31906(7) 0.07773(5) 0.0185(4) Uani d . 1 . .
N N4G 0.98101(13) 0.32122(7) 0.09861(5) 0.0203(4) Uani d . 1 . .
C C1G 0.80628(17) 0.33359(9) 0.14017(7) 0.0240(5) Uani d . 1 . .
H H1GA 0.8292 0.2973 0.1379 0.029 Uiso calc R 1 . .
C C2G 0.72490(18) 0.34339(9) 0.16089(7) 0.0263(5) Uani d . 1 . .
H H2GA 0.6936 0.3141 0.1731 0.032 Uiso calc R 1 . .
C C3G 0.68998(18) 0.39769(9) 0.16335(7) 0.0272(5) Uani d . 1 . .
C C4G 0.73655(18) 0.44226(9) 0.14642(7) 0.0287(5) Uani d . 1 . .
H H4GA 0.7129 0.4784 0.1487 0.034 Uiso calc R 1 . .
C C5G 0.81881(18) 0.43217(9) 0.12609(7) 0.0253(5) Uani d . 1 . .
H H5GA 0.8508 0.4619 0.1146 0.030 Uiso calc R 1 . .
C C6G 0.85492(16) 0.37790(9) 0.12243(6) 0.0214(5) Uani d . 1 . .
C C7G 0.94166(16) 0.36968(9) 0.10018(7) 0.0221(5) Uani d . 1 . .
H H7GA 0.9685 0.3997 0.0871 0.027 Uiso calc R 1 . .
C C8G 1.14795(16) 0.35804(9) 0.07979(6) 0.0209(5) Uani d . 1 . .
C C9G 1.08977(17) 0.26937(8) 0.05733(6) 0.0202(5) Uani d . 1 . .
C C10G 1.01953(16) 0.21699(8) 0.04971(7) 0.0200(4) Uani d . 1 . .
H H10G 0.9909 0.2124 0.0764 0.024 Uiso calc R 1 . .
C C11G 0.92961(16) 0.22226(8) 0.01104(7) 0.0202(5) Uani d . 1 . .
C C12G 0.94703(18) 0.22974(9) -0.03141(7) 0.0241(5) Uani d . 1 . .
H H12G 1.0145 0.2316 -0.0362 0.029 Uiso calc R 1 . .
C C13G 0.86454(18) 0.23437(9) -0.06671(7) 0.0279(5) Uani d . 1 . .
H H13G 0.8778 0.2394 -0.0948 0.033 Uiso calc R 1 . .
C C14G 0.76256(18) 0.23168(9) -0.06087(7) 0.0270(5) Uani d . 1 . .
C C15G 0.74543(18) 0.22366(9) -0.01858(8) 0.0284(5) Uani d . 1 . .
H H15G 0.6778 0.2213 -0.0139 0.034 Uiso calc R 1 . .
C C16G 0.82765(17) 0.21918(8) 0.01690(7) 0.0242(5) Uani d . 1 . .
H H16G 0.8143 0.2141 0.0450 0.029 Uiso calc R 1 . .
C C17G 0.67432(19) 0.23786(10) -0.09968(8) 0.0392(6) Uani d . 1 . .
H H17L 0.6276 0.2644 -0.0904 0.047 Uiso calc R 1 . .
H H17M 0.7027 0.2546 -0.1230 0.047 Uiso calc R 1 . .
C C18G 0.6130(3) 0.18650(13) -0.11869(11) 0.0737(11) Uani d . 1 . .
H H18G 0.5727 0.1778 -0.0962 0.088 Uiso calc R 1 . .
C C19G 0.5293(2) 0.19908(13) -0.15886(9) 0.0615(9) Uani d . 1 . .
H H19V 0.4831 0.1664 -0.1675 0.092 Uiso calc R 1 . .
H H19W 0.5616 0.2084 -0.1830 0.092 Uiso calc R 1 . .
H H19X 0.4910 0.2303 -0.1511 0.092 Uiso calc R 1 . .
C C20G 0.6627(2) 0.13471(10) -0.12500(9) 0.0512(8) Uani d . 1 . .
H H20V 0.7050 0.1255 -0.0974 0.077 Uiso calc R 1 . .
H H20W 0.7054 0.1392 -0.1466 0.077 Uiso calc R 1 . .
H H20X 0.6109 0.1049 -0.1353 0.077 Uiso calc R 1 . .
C C21G 1.08169(17) 0.16519(9) 0.04283(7) 0.0270(5) Uani d . 1 . .
H H21S 1.1369 0.1627 0.0681 0.041 Uiso calc R 1 . .
H H21T 1.1102 0.1687 0.0167 0.041 Uiso calc R 1 . .
H H21U 1.0368 0.1318 0.0394 0.041 Uiso calc R 1 . .
Cl Cl1H 1.02420(5) 0.40189(3) -0.045821(19) 0.03688(15) Uani d . 1 . .
S S1H 0.43759(5) 0.37605(2) 0.041519(18) 0.02556(13) Uani d . 1 . .
N N1H 0.38960(14) 0.47216(7) 0.08227(6) 0.0239(4) Uani d . 1 . .
H H1HB 0.3366 0.4564 0.0900 0.029 Uiso calc R 1 . .
N N2H 0.41720(14) 0.52880(7) 0.09088(6) 0.0239(4) Uani d . 1 . .
N N3H 0.52718(13) 0.48497(7) 0.05740(5) 0.0196(4) Uani d . 1 . .
N N4H 0.61012(13) 0.48358(7) 0.03534(5) 0.0205(4) Uani d . 1 . .
C C1H 0.79151(17) 0.47527(9) -0.00335(7) 0.0235(5) Uani d . 1 . .
H H1HA 0.7669 0.5113 -0.0015 0.028 Uiso calc R 1 . .
C C2H 0.87734(17) 0.46685(9) -0.02172(7) 0.0257(5) Uani d . 1 . .
H H2HA 0.9107 0.4969 -0.0323 0.031 Uiso calc R 1 . .
C C3H 0.91316(17) 0.41282(9) -0.02425(7) 0.0244(5) Uani d . 1 . .
C C4H 0.86412(17) 0.36714(9) -0.00976(7) 0.0261(5) Uani d . 1 . .
H H4HA 0.8883 0.3311 -0.0123 0.031 Uiso calc R 1 . .
C C5H 0.77832(17) 0.37606(9) 0.00866(7) 0.0243(5) Uani d . 1 . .
H H5HA 0.7447 0.3457 0.0187 0.029 Uiso calc R 1 . .
C C6H 0.74128(16) 0.43015(8) 0.01248(6) 0.0199(4) Uani d . 1 . .
C C7H 0.65312(16) 0.43635(9) 0.03395(6) 0.0206(5) Uani d . 1 . .
H H7HA 0.6278 0.4056 0.0468 0.025 Uiso calc R 1 . .
C C8H 0.45228(16) 0.44400(8) 0.06095(6) 0.0209(5) Uani d . 1 . .
C C9H 0.50066(16) 0.53573(8) 0.07510(6) 0.0197(4) Uani d . 1 . .
C C10H 0.56260(16) 0.59010(8) 0.07582(7) 0.0211(5) Uani d . 1 . .
H H10H 0.5889 0.5904 0.0483 0.025 Uiso calc R 1 . .
C C11H 0.65567(16) 0.59353(8) 0.11423(7) 0.0194(4) Uani d . 1 . .
C C12H 0.64300(17) 0.60276(9) 0.15775(7) 0.0241(5) Uani d . 1 . .
H H12H 0.5767 0.6059 0.1635 0.029 Uiso calc R 1 . .
C C13H 0.72808(17) 0.60732(8) 0.19258(7) 0.0251(5) Uani d . 1 . .
H H13H 0.7178 0.6133 0.2214 0.030 Uiso calc R 1 . .
C C14H 0.82834(17) 0.60317(8) 0.18542(7) 0.0218(5) Uani d . 1 . .
C C15H 0.84039(17) 0.59375(9) 0.14183(7) 0.0236(5) Uani d . 1 . .
H H15H 0.9067 0.5907 0.1361 0.028 Uiso calc R 1 . .
C C16H 0.75610(16) 0.58881(8) 0.10692(7) 0.0220(5) Uani d . 1 . .
H H16H 0.7665 0.5823 0.0782 0.026 Uiso calc R 1 . .
C C17H 0.92053(17) 0.60769(9) 0.22347(7) 0.0268(5) Uani d . 1 . .
H H17N 0.9006 0.6264 0.2489 0.032 Uiso calc R 1 . .
H H17O 0.9750 0.6311 0.2154 0.032 Uiso calc R 1 . .
C C18H 0.96387(17) 0.55080(9) 0.23681(7) 0.0255(5) Uani d . 1 . .
H H18H 0.9832 0.5320 0.2109 0.031 Uiso calc R 1 . .
C C19H 1.06095(19) 0.55962(10) 0.27334(7) 0.0351(6) Uani d . 1 . .
H H19Y 1.1121 0.5824 0.2631 0.053 Uiso calc R 1 . .
H H19Z 1.0882 0.5237 0.2809 0.053 Uiso calc R 1 . .
H H191 1.0436 0.5782 0.2990 0.053 Uiso calc R 1 . .
C C20H 0.88276(19) 0.51299(9) 0.25169(8) 0.0319(6) Uani d . 1 . .
H H20Y 0.9106 0.4770 0.2583 0.048 Uiso calc R 1 . .
H H20Z 0.8222 0.5080 0.2284 0.048 Uiso calc R 1 . .
H H21V 0.8644 0.5302 0.2777 0.048 Uiso calc R 1 . .
C C21H 0.49287(17) 0.64007(9) 0.07671(7) 0.0266(5) Uani d . 1 . .
H H21W 0.4361 0.6360 0.0517 0.040 Uiso calc R 1 . .
H H21X 0.5324 0.6745 0.0755 0.040 Uiso calc R 1 . .
H H21Y 0.4664 0.6410 0.1035 0.040 Uiso calc R 1 . .
Cl Cl1I 1.21296(5) 0.48789(3) 0.37854(2) 0.04423(17) Uani d . 1 . .
S S1I 0.63155(5) 0.47533(2) 0.466598(18) 0.02747(13) Uani d . 1 . .
N N1I 0.59003(14) 0.57092(7) 0.51038(6) 0.0244(4) Uani d . 1 . .
H H1IB 0.5357 0.5559 0.5175 0.029 Uiso calc R 1 . .
N N2I 0.62130(14) 0.62674(7) 0.52048(6) 0.0247(4) Uani d . 1 . .
N N3I 0.72941(13) 0.58167(7) 0.48649(5) 0.0201(4) Uani d . 1 . .
N N4I 0.81187(13) 0.57847(7) 0.46423(5) 0.0213(4) Uani d . 1 . .
C C1I 0.98724(17) 0.56479(9) 0.42320(7) 0.0248(5) Uani d . 1 . .
H H1IA 0.9624 0.6009 0.4239 0.030 Uiso calc R 1 . .
C C2I 1.06996(18) 0.55470(9) 0.40310(7) 0.0268(5) Uani d . 1 . .
H H2IA 1.1006 0.5835 0.3901 0.032 Uiso calc R 1 . .
C C3I 1.10663(18) 0.50063(10) 0.40270(7) 0.0282(5) Uani d . 1 . .
C C4I 1.06109(18) 0.45684(9) 0.42097(7) 0.0284(5) Uani d . 1 . .
H H4IA 1.0858 0.4208 0.4199 0.034 Uiso calc R 1 . .
C C5I 0.97828(17) 0.46743(9) 0.44087(7) 0.0254(5) Uani d . 1 . .
H H5IA 0.9473 0.4382 0.4533 0.030 Uiso calc R 1 . .
C C6I 0.94023(16) 0.52160(8) 0.44255(6) 0.0207(5) Uani d . 1 . .
C C7I 0.85423(16) 0.53067(8) 0.46493(7) 0.0214(5) Uani d . 1 . .
H H7IA 0.8298 0.5016 0.4798 0.026 Uiso calc R 1 . .
C C8I 0.65090(17) 0.54208(9) 0.48856(7) 0.0226(5) Uani d . 1 . .
C C9I 0.70565(17) 0.63272(8) 0.50505(7) 0.0216(5) Uani d . 1 . .
C C10I 0.76918(16) 0.68664(8) 0.50607(7) 0.0212(5) Uani d . 1 . .
H H10I 0.7968 0.6864 0.4788 0.025 Uiso calc R 1 . .
C C11I 0.86090(16) 0.69193(8) 0.54503(7) 0.0193(4) Uani d . 1 . .
C C12I 0.84706(18) 0.70529(9) 0.58789(7) 0.0253(5) Uani d . 1 . .
H H12I 0.7804 0.7090 0.5931 0.030 Uiso calc R 1 . .
C C13I 0.93140(18) 0.71319(9) 0.62292(7) 0.0268(5) Uani d . 1 . .
H H13I 0.9202 0.7220 0.6512 0.032 Uiso calc R 1 . .
C C14I 1.03210(17) 0.70825(8) 0.61671(7) 0.0231(5) Uani d . 1 . .
C C15I 1.04555(18) 0.69423(9) 0.57389(7) 0.0261(5) Uani d . 1 . .
H H15I 1.1122 0.6904 0.5688 0.031 Uiso calc R 1 . .
C C16I 0.96180(17) 0.68593(9) 0.53876(7) 0.0239(5) Uani d . 1 . .
H H16I 0.9730 0.6762 0.5106 0.029 Uiso calc R 1 . .
C C17I 1.12368(18) 0.71675(9) 0.65488(7) 0.0282(5) Uani d . 1 . .
H H17T 1.1016 0.7359 0.6797 0.034 Uiso calc R 1 . .
H H17U 1.1760 0.7411 0.6462 0.034 Uiso calc R 1 . .
C C18I 1.17252(18) 0.66182(9) 0.67021(7) 0.0273(5) Uani d . 1 . .
H H18I 1.1952 0.6430 0.6451 0.033 Uiso calc R 1 . .
C C19I 1.2675(2) 0.67446(11) 0.70738(8) 0.0379(6) Uani d . 1 . .
H H192 1.2997 0.6399 0.7154 0.057 Uiso calc R 1 . .
H H193 1.2465 0.6920 0.7327 0.057 Uiso calc R 1 . .
H H194 1.3160 0.6994 0.6974 0.057 Uiso calc R 1 . .
C C20I 1.0944(2) 0.62250(9) 0.68511(8) 0.0346(6) Uani d . 1 . .
H H21Z 1.1260 0.5879 0.6934 0.052 Uiso calc R 1 . .
H H22A 1.0357 0.6147 0.6613 0.052 Uiso calc R 1 . .
H H22B 1.0721 0.6400 0.7101 0.052 Uiso calc R 1 . .
C C21I 0.69959(17) 0.73684(9) 0.50584(7) 0.0252(5) Uani d . 1 . .
H H22C 0.6443 0.7327 0.4802 0.038 Uiso calc R 1 . .
H H22D 0.7398 0.7712 0.5050 0.038 Uiso calc R 1 . .
H H22E 0.6711 0.7380 0.5322 0.038 Uiso calc R 1 . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8A N1A N2A . . 114.17(18) ?
C8A N1A H1AB . . 122.9 ?
N2A N1A H1AB . . 122.9 ?
C9A N2A N1A . . 104.14(17) ?
C8A N3A C9A . . 107.86(17) ?
C8A N3A N4A . . 130.26(16) ?
C9A N3A N4A . . 121.09(17) ?
C7A N4A N3A . . 115.75(17) ?
C2A C1A C6A . . 120.8(2) ?
C2A C1A H1AA . . 119.6 ?
C6A C1A H1AA . . 119.6 ?
C1A C2A C3A . . 119.0(2) ?
C1A C2A H2AA . . 120.5 ?
C3A C2A H2AA . . 120.5 ?
C4A C3A C2A . . 121.9(2) ?
C4A C3A Cl1A . . 119.05(17) ?
C2A C3A Cl1A . . 119.06(18) ?
C3A C4A C5A . . 118.5(2) ?
C3A C4A H4AA . . 120.7 ?
C5A C4A H4AA . . 120.7 ?
C4A C5A C6A . . 121.1(2) ?
C4A C5A H5AA . . 119.4 ?
C6A C5A H5AA . . 119.4 ?
C5A C6A C1A . . 118.6(2) ?
C5A C6A C7A . . 118.84(19) ?
C1A C6A C7A . . 122.52(19) ?
N4A C7A C6A . . 120.83(19) ?
N4A C7A H7AA . . 119.6 ?
C6A C7A H7AA . . 119.6 ?
N1A C8A N3A . . 102.95(17) ?
N1A C8A S1A . . 127.91(16) ?
N3A C8A S1A . . 129.03(16) ?
N2A C9A N3A . . 110.79(18) ?
N2A C9A C10A . . 126.12(19) ?
N3A C9A C10A . . 123.07(19) ?
C9A C10A C11A . . 112.02(17) ?
C9A C10A C21A . . 110.50(18) ?
C11A C10A C21A . . 111.09(16) ?
C9A C10A H10A . . 107.7 ?
C11A C10A H10A . . 107.7 ?
C21A C10A H10A . . 107.7 ?
C16A C11A C12A . . 118.2(2) ?
C16A C11A C10A . . 120.83(19) ?
C12A C11A C10A . . 120.9(2) ?
C13A C12A C11A . . 120.2(2) ?
C13A C12A H12A . . 119.9 ?
C11A C12A H12A . . 119.9 ?
C12A C13A C14A . . 121.7(2) ?
C12A C13A H13A . . 119.1 ?
C14A C13A H13A . . 119.1 ?
C13A C14A C15A . . 117.6(2) ?
C13A C14A C17A . . 120.9(2) ?
C15A C14A C17A . . 121.5(2) ?
C16A C15A C14A . . 121.3(2) ?
C16A C15A H15A . . 119.4 ?
C14A C15A H15A . . 119.4 ?
C15A C16A C11A . . 120.9(2) ?
C15A C16A H16A . . 119.5 ?
C11A C16A H16A . . 119.5 ?
C18A C17A C14A . . 114.17(19) ?
C18A C17A H17A . . 108.7 ?
C14A C17A H17A . . 108.7 ?
C18A C17A H17B . . 108.7 ?
C14A C17A H17B . . 108.7 ?
H17A C17A H17B . . 107.6 ?
C20A C18A C17A . . 115.0(2) ?
C20A C18A C19A . . 110.7(2) ?
C17A C18A C19A . . 110.4(2) ?
C20A C18A H18A . . 106.7 ?
C17A C18A H18A . . 106.7 ?
C19A C18A H18A . . 106.7 ?
C18A C19A H19A . . 109.5 ?
C18A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C18A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C18A C20A H20A . . 109.5 ?
C18A C20A H20B . . 109.5 ?
H20A C20A H20B . . 109.5 ?
C18A C20A H20C . . 109.5 ?
H20A C20A H20C . . 109.5 ?
H20B C20A H20C . . 109.5 ?
C10A C21A H21A . . 109.5 ?
C10A C21A H21B . . 109.5 ?
H21A C21A H21B . . 109.5 ?
C10A C21A H21C . . 109.5 ?
H21A C21A H21C . . 109.5 ?
H21B C21A H21C . . 109.5 ?
C8B N1B N2B . . 114.07(17) ?
C8B N1B H1BB . . 123.0 ?
N2B N1B H1BB . . 123.0 ?
C9B N2B N1B . . 104.32(17) ?
C8B N3B C9B . . 108.34(17) ?
C8B N3B N4B . . 132.47(17) ?
C9B N3B N4B . . 118.85(16) ?
C7B N4B N3B . . 118.20(17) ?
C2B C1B C6B . . 120.9(2) ?
C2B C1B H1BA . . 119.6 ?
C6B C1B H1BA . . 119.6 ?
C1B C2B C3B . . 119.1(2) ?
C1B C2B H2BA . . 120.4 ?
C3B C2B H2BA . . 120.4 ?
C4B C3B C2B . . 121.1(2) ?
C4B C3B Cl1B . . 119.35(18) ?
C2B C3B Cl1B . . 119.54(18) ?
C5B C4B C3B . . 119.5(2) ?
C5B C4B H4BA . . 120.3 ?
C3B C4B H4BA . . 120.3 ?
C4B C5B C6B . . 120.8(2) ?
C4B C5B H5BA . . 119.6 ?
C6B C5B H5BA . . 119.6 ?
C1B C6B C5B . . 118.6(2) ?
C1B C6B C7B . . 122.04(19) ?
C5B C6B C7B . . 119.28(19) ?
N4B C7B C6B . . 118.94(19) ?
N4B C7B H7BA . . 120.5 ?
C6B C7B H7BA . . 120.5 ?
N1B C8B N3B . . 102.51(17) ?
N1B C8B S1B . . 127.01(16) ?
N3B C8B S1B . . 130.43(17) ?
N2B C9B N3B . . 110.67(18) ?
N2B C9B C10B . . 125.86(19) ?
N3B C9B C10B . . 123.46(19) ?
C9B C10B C11B . . 110.61(17) ?
C9B C10B C21B . . 110.03(18) ?
C11B C10B C21B . . 111.56(17) ?
C9B C10B H10B . . 108.2 ?
C11B C10B H10B . . 108.2 ?
C21B C10B H10B . . 108.2 ?
C16B C11B C12B . . 118.2(2) ?
C16B C11B C10B . . 121.04(19) ?
C12B C11B C10B . . 120.7(2) ?
C13B C12B C11B . . 120.8(2) ?
C13B C12B H12B . . 119.6 ?
C11B C12B H12B . . 119.6 ?
C12B C13B C14B . . 121.3(2) ?
C12B C13B H13B . . 119.3 ?
C14B C13B H13B . . 119.3 ?
C13B C14B C15B . . 118.0(2) ?
C13B C14B C17B . . 120.5(2) ?
C15B C14B C17B . . 121.5(2) ?
C16B C15B C14B . . 120.6(2) ?
C16B C15B H15B . . 119.7 ?
C14B C15B H15B . . 119.7 ?
C11B C16B C15B . . 121.2(2) ?
C11B C16B H16B . . 119.4 ?
C15B C16B H16B . . 119.4 ?
C14B C17B C18B . . 113.5(2) ?
C14B C17B C18X . . 116.7(4) ?
C14B C17B H17C . . 108.9 ?
C18B C17B H17C . . 108.9 ?
C18X C17B H17C . . 130.9 ?
C14B C17B H17Q . . 108.9 ?
C18B C17B H17Q . . 108.9 ?
C18X C17B H17Q . . 74.6 ?
H17C C17B H17Q . . 107.7 ?
C14B C17B H17R . . 108.2 ?
C18X C17B H17R . . 107.2 ?
H17Q C17B H17R . . 136.7 ?
C14B C17B H17S . . 108.0 ?
C18B C17B H17S . . 135.2 ?
C18X C17B H17S . . 109.0 ?
H17C C17B H17S . . 71.3 ?
H17R C17B H17S . . 107.3 ?
C19B C18B C17B . . 117.3(3) ?
C19B C18B C20B . . 111.4(4) ?
C17B C18B C20B . . 111.3(3) ?
C19B C18B H17R . . 145.3 ?
C20B C18B H17R . . 101.8 ?
C19B C18B H18B . . 105.2 ?
C17B C18B H18B . . 105.2 ?
C20B C18B H18B . . 105.2 ?
H17R C18B H18B . . 74.4 ?
C19X C18X C17B . . 122.8(13) ?
C19X C18X C20X . . 120.4(14) ?
C17B C18X C20X . . 109.0(8) ?
C19X C18X H18J . . 99.4 ?
C17B C18X H18J . . 99.4 ?
C20X C18X H18J . . 99.4 ?
C18X C19X H19G . . 109.5 ?
C18X C19X H19H . . 109.5 ?
H19G C19X H19H . . 109.5 ?
C18X C19X H19I . . 109.5 ?
H19G C19X H19I . . 109.5 ?
H19H C19X H19I . . 109.5 ?
C18X C20X H20G . . 109.5 ?
C18X C20X H20H . . 109.5 ?
H20G C20X H20H . . 109.5 ?
C18X C20X H20I . . 109.5 ?
H20G C20X H20I . . 109.5 ?
H20H C20X H20I . . 109.5 ?
C10B C21B H21D . . 109.5 ?
C10B C21B H21E . . 109.5 ?
H21D C21B H21E . . 109.5 ?
C10B C21B H21F . . 109.5 ?
H21D C21B H21F . . 109.5 ?
H21E C21B H21F . . 109.5 ?
C8C N1C N2C . . 114.32(17) ?
C8C N1C H1CB . . 122.8 ?
N2C N1C H1CB . . 122.8 ?
C9C N2C N1C . . 103.96(17) ?
C8C N3C C9C . . 108.14(17) ?
C8C N3C N4C . . 132.89(17) ?
C9C N3C N4C . . 118.64(16) ?
C7C N4C N3C . . 118.28(17) ?
C2C C1C C6C . . 120.6(2) ?
C2C C1C H1CA . . 119.7 ?
C6C C1C H1CA . . 119.7 ?
C1C C2C C3C . . 119.1(2) ?
C1C C2C H2CA . . 120.4 ?
C3C C2C H2CA . . 120.4 ?
C4C C3C C2C . . 121.3(2) ?
C4C C3C Cl1C . . 119.15(18) ?
C2C C3C Cl1C . . 119.52(18) ?
C5C C4C C3C . . 119.2(2) ?
C5C C4C H4CA . . 120.4 ?
C3C C4C H4CA . . 120.4 ?
C4C C5C C6C . . 121.0(2) ?
C4C C5C H5CA . . 119.5 ?
C6C C5C H5CA . . 119.5 ?
C5C C6C C1C . . 118.8(2) ?
C5C C6C C7C . . 119.64(19) ?
C1C C6C C7C . . 121.57(19) ?
N4C C7C C6C . . 118.86(19) ?
N4C C7C H7CA . . 120.6 ?
C6C C7C H7CA . . 120.6 ?
N1C C8C N3C . . 102.54(17) ?
N1C C8C S1C . . 126.85(16) ?
N3C C8C S1C . . 130.57(16) ?
N2C C9C N3C . . 110.95(18) ?
N2C C9C C10C . . 125.71(19) ?
N3C C9C C10C . . 123.32(19) ?
C9C C10C C11C . . 110.89(17) ?
C9C C10C C21C . . 109.96(18) ?
C11C C10C C21C . . 111.27(17) ?
C9C C10C H10C . . 108.2 ?
C11C C10C H10C . . 108.2 ?
C21C C10C H10C . . 108.2 ?
C16C C11C C12C . . 118.2(2) ?
C16C C11C C10C . . 121.25(19) ?
C12C C11C C10C . . 120.5(2) ?
C13C C12C C11C . . 120.8(2) ?
C13C C12C H12C . . 119.6 ?
C11C C12C H12C . . 119.6 ?
C12C C13C C14C . . 121.5(2) ?
C12C C13C H13C . . 119.3 ?
C14C C13C H13C . . 119.3 ?
C13C C14C C15C . . 117.6(2) ?
C13C C14C C17C . . 121.1(2) ?
C15C C14C C17C . . 121.3(2) ?
C16C C15C C14C . . 121.1(2) ?
C16C C15C H15C . . 119.5 ?
C14C C15C H15C . . 119.5 ?
C15C C16C C11C . . 120.9(2) ?
C15C C16C H16C . . 119.6 ?
C11C C16C H16C . . 119.6 ?
C14C C17C C18C . . 113.1(2) ?
C14C C17C H17D . . 109.0 ?
C18C C17C H17D . . 109.0 ?
C14C C17C H17E . . 109.0 ?
C18C C17C H17E . . 109.0 ?
H17D C17C H17E . . 107.8 ?
C19C C18C C17C . . 113.4(2) ?
C19C C18C C20C . . 111.2(2) ?
C17C C18C C20C . . 109.5(2) ?
C19C C18C H18C . . 107.5 ?
C17C C18C H18C . . 107.5 ?
C20C C18C H18C . . 107.5 ?
C18C C19C H19J . . 109.5 ?
C18C C19C H19K . . 109.5 ?
H19J C19C H19K . . 109.5 ?
C18C C19C H19L . . 109.5 ?
H19J C19C H19L . . 109.5 ?
H19K C19C H19L . . 109.5 ?
C18C C20C H20J . . 109.5 ?
C18C C20C H20K . . 109.5 ?
H20J C20C H20K . . 109.5 ?
C18C C20C H20L . . 109.5 ?
H20J C20C H20L . . 109.5 ?
H20K C20C H20L . . 109.5 ?
C10C C21C H21G . . 109.5 ?
C10C C21C H21H . . 109.5 ?
H21G C21C H21H . . 109.5 ?
C10C C21C H21I . . 109.5 ?
H21G C21C H21I . . 109.5 ?
H21H C21C H21I . . 109.5 ?
C8D N1D N2D . . 113.98(17) ?
C8D N1D H1DB . . 123.0 ?
N2D N1D H1DB . . 123.0 ?
C9D N2D N1D . . 104.35(17) ?
C8D N3D C9D . . 107.92(17) ?
C8D N3D N4D . . 130.32(16) ?
C9D N3D N4D . . 120.82(16) ?
C7D N4D N3D . . 115.62(17) ?
C2D C1D C6D . . 120.5(2) ?
C2D C1D H1DA . . 119.7 ?
C6D C1D H1DA . . 119.7 ?
C1D C2D C3D . . 119.2(2) ?
C1D C2D H2DA . . 120.4 ?
C3D C2D H2DA . . 120.4 ?
C4D C3D C2D . . 121.7(2) ?
C4D C3D Cl1D . . 119.10(17) ?
C2D C3D Cl1D . . 119.18(18) ?
C5D C4D C3D . . 118.8(2) ?
C5D C4D H4DA . . 120.6 ?
C3D C4D H4DA . . 120.6 ?
C4D C5D C6D . . 121.0(2) ?
C4D C5D H5DA . . 119.5 ?
C6D C5D H5DA . . 119.5 ?
C1D C6D C5D . . 118.8(2) ?
C1D C6D C7D . . 122.42(19) ?
C5D C6D C7D . . 118.81(19) ?
N4D C7D C6D . . 120.3(2) ?
N4D C7D H7DA . . 119.9 ?
C6D C7D H7DA . . 119.9 ?
N1D C8D N3D . . 103.06(17) ?
N1D C8D S1D . . 127.89(17) ?
N3D C8D S1D . . 128.94(16) ?
N2D C9D N3D . . 110.60(18) ?
N2D C9D C10D . . 126.23(19) ?
N3D C9D C10D . . 123.16(19) ?
C9D C10D C11D . . 111.68(17) ?
C9D C10D C21D . . 110.64(18) ?
C11D C10D C21D . . 111.45(16) ?
C9D C10D H10D . . 107.6 ?
C11D C10D H10D . . 107.6 ?
C21D C10D H10D . . 107.6 ?
C16D C11D C12D . . 118.1(2) ?
C16D C11D C10D . . 120.92(18) ?
C12D C11D C10D . . 120.90(19) ?
C13D C12D C11D . . 120.6(2) ?
C13D C12D H12D . . 119.7 ?
C11D C12D H12D . . 119.7 ?
C12D C13D C14D . . 121.4(2) ?
C12D C13D H13D . . 119.3 ?
C14D C13D H13D . . 119.3 ?
C15D C14D C13D . . 117.7(2) ?
C15D C14D C17D . . 121.1(2) ?
C13D C14D C17D . . 121.2(2) ?
C14D C15D C16D . . 121.2(2) ?
C14D C15D H15D . . 119.4 ?
C16D C15D H15D . . 119.4 ?
C11D C16D C15D . . 120.9(2) ?
C11D C16D H16D . . 119.5 ?
C15D C16D H16D . . 119.5 ?
C14D C17D C18D . . 115.32(19) ?
C14D C17D H17F . . 108.4 ?
C18D C17D H17F . . 108.4 ?
C14D C17D H17G . . 108.4 ?
C18D C17D H17G . . 108.4 ?
H17F C17D H17G . . 107.5 ?
C20D C18D C17D . . 114.2(2) ?
C20D C18D C19D . . 111.0(2) ?
C17D C18D C19D . . 110.7(2) ?
C20D C18D H18D . . 106.8 ?
C17D C18D H18D . . 106.8 ?
C19D C18D H18D . . 106.8 ?
C18D C19D H19M . . 109.5 ?
C18D C19D H19N . . 109.5 ?
H19M C19D H19N . . 109.5 ?
C18D C19D H19O . . 109.5 ?
H19M C19D H19O . . 109.5 ?
H19N C19D H19O . . 109.5 ?
C18D C20D H20M . . 109.5 ?
C18D C20D H20N . . 109.5 ?
H20M C20D H20N . . 109.5 ?
C18D C20D H20O . . 109.5 ?
H20M C20D H20O . . 109.5 ?
H20N C20D H20O . . 109.5 ?
C10D C21D H21J . . 109.5 ?
C10D C21D H21K . . 109.5 ?
H21J C21D H21K . . 109.5 ?
C10D C21D H21L . . 109.5 ?
H21J C21D H21L . . 109.5 ?
H21K C21D H21L . . 109.5 ?
C8E N1E N2E . . 114.19(17) ?
C8E N1E H1EB . . 122.9 ?
N2E N1E H1EB . . 122.9 ?
C9E N2E N1E . . 104.14(17) ?
C8E N3E C9E . . 108.02(17) ?
C8E N3E N4E . . 132.23(16) ?
C9E N3E N4E . . 119.29(16) ?
C7E N4E N3E . . 117.06(17) ?
C2E C1E C6E . . 120.8(2) ?
C2E C1E H1EA . . 119.6 ?
C6E C1E H1EA . . 119.6 ?
C1E C2E C3E . . 118.6(2) ?
C1E C2E H2EA . . 120.7 ?
C3E C2E H2EA . . 120.7 ?
C4E C3E C2E . . 121.8(2) ?
C4E C3E Cl1E . . 118.83(19) ?
C2E C3E Cl1E . . 119.4(2) ?
C3E C4E C5E . . 119.2(2) ?
C3E C4E H4EA . . 120.4 ?
C5E C4E H4EA . . 120.4 ?
C4E C5E C6E . . 120.6(2) ?
C4E C5E H5EA . . 119.7 ?
C6E C5E H5EA . . 119.7 ?
C1E C6E C5E . . 119.1(2) ?
C1E C6E C7E . . 122.86(19) ?
C5E C6E C7E . . 118.05(19) ?
N4E C7E C6E . . 119.29(19) ?
N4E C7E H7EA . . 120.4 ?
C6E C7E H7EA . . 120.4 ?
N1E C8E N3E . . 102.67(17) ?
N1E C8E S1E . . 126.68(16) ?
N3E C8E S1E . . 130.60(16) ?
N2E C9E N3E . . 110.93(18) ?
N2E C9E C10E . . 125.83(19) ?
N3E C9E C10E . . 123.17(19) ?
C9E C10E C11E . . 109.83(16) ?
C9E C10E C21E . . 109.97(18) ?
C11E C10E C21E . . 112.18(16) ?
C9E C10E H10E . . 108.3 ?
C11E C10E H10E . . 108.3 ?
C21E C10E H10E . . 108.3 ?
C16E C11E C12E . . 118.05(19) ?
C16E C11E C10E . . 121.86(18) ?
C12E C11E C10E . . 120.09(19) ?
C13E C12E C11E . . 120.7(2) ?
C13E C12E H12E . . 119.7 ?
C11E C12E H12E . . 119.7 ?
C12E C13E C14E . . 121.6(2) ?
C12E C13E H13E . . 119.2 ?
C14E C13E H13E . . 119.2 ?
C13E C14E C15E . . 117.4(2) ?
C13E C14E C17E . . 120.9(2) ?
C15E C14E C17E . . 121.7(2) ?
C16E C15E C14E . . 121.2(2) ?
C16E C15E H15E . . 119.4 ?
C14E C15E H15E . . 119.4 ?
C15E C16E C11E . . 121.0(2) ?
C15E C16E H16E . . 119.5 ?
C11E C16E H16E . . 119.5 ?
C14E C17E C18E . . 114.69(17) ?
C14E C17E H17H . . 108.6 ?
C18E C17E H17H . . 108.6 ?
C14E C17E H17I . . 108.6 ?
C18E C17E H17I . . 108.6 ?
H17H C17E H17I . . 107.6 ?
C20E C18E C19E . . 110.29(19) ?
C20E C18E C17E . . 111.94(19) ?
C19E C18E C17E . . 109.42(18) ?
C20E C18E H18E . . 108.4 ?
C19E C18E H18E . . 108.4 ?
C17E C18E H18E . . 108.4 ?
C18E C19E H19P . . 109.5 ?
C18E C19E H19Q . . 109.5 ?
H19P C19E H19Q . . 109.5 ?
C18E C19E H19R . . 109.5 ?
H19P C19E H19R . . 109.5 ?
H19Q C19E H19R . . 109.5 ?
C18E C20E H20P . . 109.5 ?
C18E C20E H20Q . . 109.5 ?
H20P C20E H20Q . . 109.5 ?
C18E C20E H20R . . 109.5 ?
H20P C20E H20R . . 109.5 ?
H20Q C20E H20R . . 109.5 ?
C10E C21E H21M . . 109.5 ?
C10E C21E H21N . . 109.5 ?
H21M C21E H21N . . 109.5 ?
C10E C21E H21O . . 109.5 ?
H21M C21E H21O . . 109.5 ?
H21N C21E H21O . . 109.5 ?
C8F N1F N2F . . 114.33(17) ?
C8F N1F H1FB . . 122.8 ?
N2F N1F H1FB . . 122.8 ?
C9F N2F N1F . . 104.13(17) ?
C8F N3F C9F . . 107.97(17) ?
C8F N3F N4F . . 132.49(16) ?
C9F N3F N4F . . 119.16(16) ?
C7F N4F N3F . . 117.26(17) ?
C2F C1F C6F . . 120.9(2) ?
C2F C1F H1FA . . 119.5 ?
C6F C1F H1FA . . 119.5 ?
C1F C2F C3F . . 118.9(2) ?
C1F C2F H2FA . . 120.5 ?
C3F C2F H2FA . . 120.5 ?
C4F C3F C2F . . 121.4(2) ?
C4F C3F Cl1F . . 119.17(18) ?
C2F C3F Cl1F . . 119.44(18) ?
C5F C4F C3F . . 118.9(2) ?
C5F C4F H4FA . . 120.5 ?
C3F C4F H4FA . . 120.5 ?
C4F C5F C6F . . 121.3(2) ?
C4F C5F H5FA . . 119.4 ?
C6F C5F H5FA . . 119.4 ?
C5F C6F C1F . . 118.6(2) ?
C5F C6F C7F . . 118.79(19) ?
C1F C6F C7F . . 122.60(19) ?
N4F C7F C6F . . 119.14(19) ?
N4F C7F H7FA . . 120.4 ?
C6F C7F H7FA . . 120.4 ?
N1F C8F N3F . . 102.68(17) ?
N1F C8F S1F . . 126.67(16) ?
N3F C8F S1F . . 130.59(16) ?
N2F C9F N3F . . 110.81(18) ?
N2F C9F C10F . . 125.90(19) ?
N3F C9F C10F . . 123.29(19) ?
C9F C10F C11F . . 111.67(16) ?
C9F C10F C21F . . 109.44(18) ?
C11F C10F C21F . . 111.37(16) ?
C9F C10F H10F . . 108.1 ?
C11F C10F H10F . . 108.1 ?
C21F C10F H10F . . 108.1 ?
C16F C11F C12F . . 118.24(19) ?
C16F C11F C10F . . 121.56(18) ?
C12F C11F C10F . . 120.14(19) ?
C13F C12F C11F . . 120.6(2) ?
C13F C12F H12F . . 119.7 ?
C11F C12F H12F . . 119.7 ?
C12F C13F C14F . . 121.7(2) ?
C12F C13F H13F . . 119.2 ?
C14F C13F H13F . . 119.2 ?
C13F C14F C15F . . 117.27(19) ?
C13F C14F C17F . . 120.96(19) ?
C15F C14F C17F . . 121.8(2) ?
C16F C15F C14F . . 121.4(2) ?
C16F C15F H15F . . 119.3 ?
C14F C15F H15F . . 119.3 ?
C15F C16F C11F . . 120.7(2) ?
C15F C16F H16F . . 119.6 ?
C11F C16F H16F . . 119.6 ?
C14F C17F C18F . . 114.48(18) ?
C14F C17F H17J . . 108.6 ?
C18F C17F H17J . . 108.6 ?
C14F C17F H17K . . 108.6 ?
C18F C17F H17K . . 108.6 ?
H17J C17F H17K . . 107.6 ?
C20F C18F C19F . . 110.59(19) ?
C20F C18F C17F . . 111.55(19) ?
C19F C18F C17F . . 110.11(19) ?
C20F C18F H18F . . 108.2 ?
C19F C18F H18F . . 108.2 ?
C17F C18F H18F . . 108.2 ?
C18F C19F H19S . . 109.5 ?
C18F C19F H19T . . 109.5 ?
H19S C19F H19T . . 109.5 ?
C18F C19F H19U . . 109.5 ?
H19S C19F H19U . . 109.5 ?
H19T C19F H19U . . 109.5 ?
C18F C20F H20S . . 109.5 ?
C18F C20F H20T . . 109.5 ?
H20S C20F H20T . . 109.5 ?
C18F C20F H20U . . 109.5 ?
H20S C20F H20U . . 109.5 ?
H20T C20F H20U . . 109.5 ?
C10F C21F H21P . . 109.5 ?
C10F C21F H21Q . . 109.5 ?
H21P C21F H21Q . . 109.5 ?
C10F C21F H21R . . 109.5 ?
H21P C21F H21R . . 109.5 ?
H21Q C21F H21R . . 109.5 ?
C8G N1G N2G . . 114.40(17) ?
C8G N1G H1GB . . 122.8 ?
N2G N1G H1GB . . 122.8 ?
C9G N2G N1G . . 104.05(17) ?
C8G N3G C9G . . 107.77(17) ?
C8G N3G N4G . . 129.69(16) ?
C9G N3G N4G . . 121.51(16) ?
C7G N4G N3G . . 115.11(17) ?
C2G C1G C6G . . 120.5(2) ?
C2G C1G H1GA . . 119.7 ?
C6G C1G H1GA . . 119.7 ?
C1G C2G C3G . . 119.2(2) ?
C1G C2G H2GA . . 120.4 ?
C3G C2G H2GA . . 120.4 ?
C4G C3G C2G . . 121.6(2) ?
C4G C3G Cl1G . . 119.35(17) ?
C2G C3G Cl1G . . 119.04(18) ?
C5G C4G C3G . . 118.8(2) ?
C5G C4G H4GA . . 120.6 ?
C3G C4G H4GA . . 120.6 ?
C4G C5G C6G . . 121.1(2) ?
C4G C5G H5GA . . 119.4 ?
C6G C5G H5GA . . 119.4 ?
C5G C6G C1G . . 118.7(2) ?
C5G C6G C7G . . 118.67(19) ?
C1G C6G C7G . . 122.63(19) ?
N4G C7G C6G . . 120.40(19) ?
N4G C7G H7GA . . 119.8 ?
C6G C7G H7GA . . 119.8 ?
N1G C8G N3G . . 102.59(17) ?
N1G C8G S1G . . 127.49(16) ?
N3G C8G S1G . . 129.83(16) ?
N2G C9G N3G . . 111.14(18) ?
N2G C9G C10G . . 125.57(18) ?
N3G C9G C10G . . 123.28(19) ?
C9G C10G C11G . . 111.04(16) ?
C9G C10G C21G . . 110.10(17) ?
C11G C10G C21G . . 111.67(16) ?
C9G C10G H10G . . 108.0 ?
C11G C10G H10G . . 108.0 ?
C21G C10G H10G . . 108.0 ?
C16G C11G C12G . . 118.2(2) ?
C16G C11G C10G . . 120.99(19) ?
C12G C11G C10G . . 120.83(19) ?
C13G C12G C11G . . 120.6(2) ?
C13G C12G H12G . . 119.7 ?
C11G C12G H12G . . 119.7 ?
C12G C13G C14G . . 121.3(2) ?
C12G C13G H13G . . 119.4 ?
C14G C13G H13G . . 119.4 ?
C15G C14G C13G . . 117.9(2) ?
C15G C14G C17G . . 121.9(2) ?
C13G C14G C17G . . 120.2(2) ?
C14G C15G C16G . . 121.1(2) ?
C14G C15G H15G . . 119.5 ?
C16G C15G H15G . . 119.5 ?
C15G C16G C11G . . 120.9(2) ?
C15G C16G H16G . . 119.5 ?
C11G C16G H16G . . 119.5 ?
C18G C17G C14G . . 117.2(2) ?
C18G C17G H17L . . 108.0 ?
C14G C17G H17L . . 108.0 ?
C18G C17G H17M . . 108.0 ?
C14G C17G H17M . . 108.0 ?
H17L C17G H17M . . 107.2 ?
C20G C18G C17G . . 120.7(3) ?
C20G C18G C19G . . 113.0(2) ?
C17G C18G C19G . . 111.2(2) ?
C20G C18G H18G . . 103.1 ?
C17G C18G H18G . . 103.1 ?
C19G C18G H18G . . 103.1 ?
C18G C19G H19V . . 109.5 ?
C18G C19G H19W . . 109.5 ?
H19V C19G H19W . . 109.5 ?
C18G C19G H19X . . 109.5 ?
H19V C19G H19X . . 109.5 ?
H19W C19G H19X . . 109.5 ?
C18G C20G H20V . . 109.5 ?
C18G C20G H20W . . 109.5 ?
H20V C20G H20W . . 109.5 ?
C18G C20G H20X . . 109.5 ?
H20V C20G H20X . . 109.5 ?
H20W C20G H20X . . 109.5 ?
C10G C21G H21S . . 109.5 ?
C10G C21G H21T . . 109.5 ?
H21S C21G H21T . . 109.5 ?
C10G C21G H21U . . 109.5 ?
H21S C21G H21U . . 109.5 ?
H21T C21G H21U . . 109.5 ?
C8H N1H N2H . . 114.15(17) ?
C8H N1H H1HB . . 122.9 ?
N2H N1H H1HB . . 122.9 ?
C9H N2H N1H . . 104.22(16) ?
C8H N3H C9H . . 108.30(17) ?
C8H N3H N4H . . 131.08(16) ?
C9H N3H N4H . . 120.06(16) ?
C7H N4H N3H . . 115.93(17) ?
C2H C1H C6H . . 120.5(2) ?
C2H C1H H1HA . . 119.7 ?
C6H C1H H1HA . . 119.7 ?
C1H C2H C3H . . 119.0(2) ?
C1H C2H H2HA . . 120.5 ?
C3H C2H H2HA . . 120.5 ?
C4H C3H C2H . . 121.9(2) ?
C4H C3H Cl1H . . 118.53(17) ?
C2H C3H Cl1H . . 119.54(18) ?
C3H C4H C5H . . 118.6(2) ?
C3H C4H H4HA . . 120.7 ?
C5H C4H H4HA . . 120.7 ?
C4H C5H C6H . . 121.0(2) ?
C4H C5H H5HA . . 119.5 ?
C6H C5H H5HA . . 119.5 ?
C1H C6H C5H . . 118.9(2) ?
C1H C6H C7H . . 123.45(19) ?
C5H C6H C7H . . 117.59(19) ?
N4H C7H C6H . . 120.79(19) ?
N4H C7H H7HA . . 119.6 ?
C6H C7H H7HA . . 119.6 ?
N1H C8H N3H . . 102.69(17) ?
N1H C8H S1H . . 127.36(16) ?
N3H C8H S1H . . 129.88(16) ?
N2H C9H N3H . . 110.54(18) ?
N2H C9H C10H . . 126.10(18) ?
N3H C9H C10H . . 123.35(18) ?
C9H C10H C11H . . 110.34(16) ?
C9H C10H C21H . . 110.16(17) ?
C11H C10H C21H . . 112.99(17) ?
C9H C10H H10H . . 107.7 ?
C11H C10H H10H . . 107.7 ?
C21H C10H H10H . . 107.7 ?
C12H C11H C16H . . 118.03(19) ?
C12H C11H C10H . . 120.81(19) ?
C16H C11H C10H . . 121.15(18) ?
C13H C12H C11H . . 120.7(2) ?
C13H C12H H12H . . 119.6 ?
C11H C12H H12H . . 119.6 ?
C12H C13H C14H . . 121.5(2) ?
C12H C13H H13H . . 119.3 ?
C14H C13H H13H . . 119.3 ?
C13H C14H C15H . . 117.5(2) ?
C13H C14H C17H . . 121.22(19) ?
C15H C14H C17H . . 121.3(2) ?
C16H C15H C14H . . 121.5(2) ?
C16H C15H H15H . . 119.3 ?
C14H C15H H15H . . 119.3 ?
C15H C16H C11H . . 120.80(19) ?
C15H C16H H16H . . 119.6 ?
C11H C16H H16H . . 119.6 ?
C14H C17H C18H . . 113.95(17) ?
C14H C17H H17N . . 108.8 ?
C18H C17H H17N . . 108.8 ?
C14H C17H H17O . . 108.8 ?
C18H C17H H17O . . 108.8 ?
H17N C17H H17O . . 107.7 ?
C20H C18H C19H . . 110.51(19) ?
C20H C18H C17H . . 111.16(19) ?
C19H C18H C17H . . 110.33(18) ?
C20H C18H H18H . . 108.2 ?
C19H C18H H18H . . 108.2 ?
C17H C18H H18H . . 108.2 ?
C18H C19H H19Y . . 109.5 ?
C18H C19H H19Z . . 109.5 ?
H19Y C19H H19Z . . 109.5 ?
C18H C19H H191 . . 109.5 ?
H19Y C19H H191 . . 109.5 ?
H19Z C19H H191 . . 109.5 ?
C18H C20H H20Y . . 109.5 ?
C18H C20H H20Z . . 109.5 ?
H20Y C20H H20Z . . 109.5 ?
C18H C20H H21V . . 109.5 ?
H20Y C20H H21V . . 109.5 ?
H20Z C20H H21V . . 109.5 ?
C10H C21H H21W . . 109.5 ?
C10H C21H H21X . . 109.5 ?
H21W C21H H21X . . 109.5 ?
C10H C21H H21Y . . 109.5 ?
H21W C21H H21Y . . 109.5 ?
H21X C21H H21Y . . 109.5 ?
C8I N1I N2I . . 114.45(18) ?
C8I N1I H1IB . . 122.8 ?
N2I N1I H1IB . . 122.8 ?
C9I N2I N1I . . 104.16(17) ?
C8I N3I C9I . . 108.13(17) ?
C8I N3I N4I . . 130.08(16) ?
C9I N3I N4I . . 121.03(16) ?
C7I N4I N3I . . 115.07(17) ?
C2I C1I C6I . . 120.9(2) ?
C2I C1I H1IA . . 119.5 ?
C6I C1I H1IA . . 119.5 ?
C1I C2I C3I . . 118.8(2) ?
C1I C2I H2IA . . 120.6 ?
C3I C2I H2IA . . 120.6 ?
C4I C3I C2I . . 121.7(2) ?
C4I C3I Cl1I . . 119.16(17) ?
C2I C3I Cl1I . . 119.10(18) ?
C5I C4I C3I . . 118.9(2) ?
C5I C4I H4IA . . 120.5 ?
C3I C4I H4IA . . 120.5 ?
C4I C5I C6I . . 121.0(2) ?
C4I C5I H5IA . . 119.5 ?
C6I C5I H5IA . . 119.5 ?
C1I C6I C5I . . 118.6(2) ?
C1I C6I C7I . . 122.74(19) ?
C5I C6I C7I . . 118.63(19) ?
N4I C7I C6I . . 120.53(19) ?
N4I C7I H7IA . . 119.7 ?
C6I C7I H7IA . . 119.7 ?
N1I C8I N3I . . 102.65(17) ?
N1I C8I S1I . . 127.94(17) ?
N3I C8I S1I . . 129.32(16) ?
N2I C9I N3I . . 110.48(18) ?
N2I C9I C10I . . 125.84(19) ?
N3I C9I C10I . . 123.68(19) ?
C9I C10I C11I . . 112.16(16) ?
C9I C10I C21I . . 109.69(18) ?
C11I C10I C21I . . 111.88(17) ?
C9I C10I H10I . . 107.6 ?
C11I C10I H10I . . 107.6 ?
C21I C10I H10I . . 107.6 ?
C16I C11I C12I . . 117.9(2) ?
C16I C11I C10I . . 121.08(18) ?
C12I C11I C10I . . 121.01(19) ?
C13I C12I C11I . . 120.8(2) ?
C13I C12I H12I . . 119.6 ?
C11I C12I H12I . . 119.6 ?
C12I C13I C14I . . 121.5(2) ?
C12I C13I H13I . . 119.2 ?
C14I C13I H13I . . 119.2 ?
C13I C14I C15I . . 117.5(2) ?
C13I C14I C17I . . 121.4(2) ?
C15I C14I C17I . . 121.1(2) ?
C16I C15I C14I . . 121.4(2) ?
C16I C15I H15I . . 119.3 ?
C14I C15I H15I . . 119.3 ?
C15I C16I C11I . . 120.9(2) ?
C15I C16I H16I . . 119.6 ?
C11I C16I H16I . . 119.6 ?
C14I C17I C18I . . 113.82(18) ?
C14I C17I H17T . . 108.8 ?
C18I C17I H17T . . 108.8 ?
C14I C17I H17U . . 108.8 ?
C18I C17I H17U . . 108.8 ?
H17T C17I H17U . . 107.7 ?
C20I C18I C19I . . 110.63(19) ?
C20I C18I C17I . . 111.09(19) ?
C19I C18I C17I . . 110.35(18) ?
C20I C18I H18I . . 108.2 ?
C19I C18I H18I . . 108.2 ?
C17I C18I H18I . . 108.2 ?
C18I C19I H192 . . 109.5 ?
C18I C19I H193 . . 109.5 ?
H192 C19I H193 . . 109.5 ?
C18I C19I H194 . . 109.5 ?
H192 C19I H194 . . 109.5 ?
H193 C19I H194 . . 109.5 ?
C18I C20I H21Z . . 109.5 ?
C18I C20I H22A . . 109.5 ?
H21Z C20I H22A . . 109.5 ?
C18I C20I H22B . . 109.5 ?
H21Z C20I H22B . . 109.5 ?
H22A C20I H22B . . 109.5 ?
C10I C21I H22C . . 109.5 ?
C10I C21I H22D . . 109.5 ?
H22C C21I H22D . . 109.5 ?
C10I C21I H22E . . 109.5 ?
H22C C21I H22E . . 109.5 ?
H22D C21I H22E . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1A C3A . 1.745(2) ?
S1A C8A . 1.689(2) ?
N1A C8A . 1.333(3) ?
N1A N2A . 1.376(2) ?
N1A H1AB . 0.86 ?
N2A C9A . 1.297(3) ?
N3A C8A . 1.383(3) ?
N3A C9A . 1.386(3) ?
N3A N4A . 1.396(2) ?
N4A C7A . 1.280(3) ?
C1A C2A . 1.375(3) ?
C1A C6A . 1.401(3) ?
C1A H1AA . 0.93 ?
C2A C3A . 1.390(3) ?
C2A H2AA . 0.93 ?
C3A C4A . 1.381(3) ?
C4A C5A . 1.385(3) ?
C4A H4AA . 0.93 ?
C5A C6A . 1.399(3) ?
C5A H5AA . 0.93 ?
C6A C7A . 1.458(3) ?
C7A H7AA . 0.93 ?
C9A C10A . 1.503(3) ?
C10A C11A . 1.525(3) ?
C10A C21A . 1.532(3) ?
C10A H10A . 0.98 ?
C11A C16A . 1.392(3) ?
C11A C12A . 1.399(3) ?
C12A C13A . 1.384(3) ?
C12A H12A . 0.93 ?
C13A C14A . 1.389(3) ?
C13A H13A . 0.93 ?
C14A C15A . 1.393(3) ?
C14A C17A . 1.512(3) ?
C15A C16A . 1.382(3) ?
C15A H15A . 0.93 ?
C16A H16A . 0.93 ?
C17A C18A . 1.508(3) ?
C17A H17A . 0.97 ?
C17A H17B . 0.97 ?
C18A C20A . 1.472(4) ?
C18A C19A . 1.538(3) ?
C18A H18A . 0.98 ?
C19A H19A . 0.96 ?
C19A H19B . 0.96 ?
C19A H19C . 0.96 ?
C20A H20A . 0.96 ?
C20A H20B . 0.96 ?
C20A H20C . 0.96 ?
C21A H21A . 0.96 ?
C21A H21B . 0.96 ?
C21A H21C . 0.96 ?
Cl1B C3B . 1.742(2) ?
S1B C8B . 1.684(2) ?
N1B C8B . 1.338(3) ?
N1B N2B . 1.383(2) ?
N1B H1BB . 0.86 ?
N2B C9B . 1.293(3) ?
N3B C8B . 1.386(3) ?
N3B C9B . 1.387(3) ?
N3B N4B . 1.394(2) ?
N4B C7B . 1.283(3) ?
C1B C2B . 1.379(3) ?
C1B C6B . 1.395(3) ?
C1B H1BA . 0.93 ?
C2B C3B . 1.390(3) ?
C2B H2BA . 0.93 ?
C3B C4B . 1.379(3) ?
C4B C5B . 1.376(3) ?
C4B H4BA . 0.93 ?
C5B C6B . 1.399(3) ?
C5B H5BA . 0.93 ?
C6B C7B . 1.461(3) ?
C7B H7BA . 0.93 ?
C9B C10B . 1.500(3) ?
C10B C11B . 1.521(3) ?
C10B C21B . 1.528(3) ?
C10B H10B . 0.98 ?
C11B C16B . 1.387(3) ?
C11B C12B . 1.390(3) ?
C12B C13B . 1.387(3) ?
C12B H12B . 0.93 ?
C13B C14B . 1.388(3) ?
C13B H13B . 0.93 ?
C14B C15B . 1.396(3) ?
C14B C17B . 1.504(3) ?
C15B C16B . 1.392(3) ?
C15B H15B . 0.93 ?
C16B H16B . 0.93 ?
C17B C18B . 1.509(4) ?
C17B C18X . 1.532(9) ?
C17B H17C . 0.97 ?
C17B H17Q . 0.97 ?
C17B H17R . 0.96 ?
C17B H17S . 0.96 ?
C18B C19B . 1.499(6) ?
C18B C20B . 1.523(5) ?
C18B H18B . 0.98 ?
C19B H19D . 0.96 ?
C19B H19E . 0.96 ?
C19B H19F . 0.96 ?
C20B H20D . 0.96 ?
C20B H20E . 0.96 ?
C20B H20F . 0.96 ?
C18X C19X . 1.16(2) ?
C18X C20X . 1.591(17) ?
C18X H18J . 0.98 ?
C19X H19G . 0.96 ?
C19X H19H . 0.96 ?
C19X H19I . 0.96 ?
C20X H20G . 0.96 ?
C20X H20H . 0.96 ?
C20X H20I . 0.96 ?
C21B H21D . 0.96 ?
C21B H21E . 0.96 ?
C21B H21F . 0.96 ?
Cl1C C3C . 1.742(2) ?
S1C C8C . 1.685(2) ?
N1C C8C . 1.338(3) ?
N1C N2C . 1.379(2) ?
N1C H1CB . 0.86 ?
N2C C9C . 1.295(3) ?
N3C C8C . 1.384(3) ?
N3C C9C . 1.386(3) ?
N3C N4C . 1.393(2) ?
N4C C7C . 1.278(3) ?
C1C C2C . 1.382(3) ?
C1C C6C . 1.399(3) ?
C1C H1CA . 0.93 ?
C2C C3C . 1.386(3) ?
C2C H2CA . 0.93 ?
C3C C4C . 1.382(3) ?
C4C C5C . 1.376(3) ?
C4C H4CA . 0.93 ?
C5C C6C . 1.394(3) ?
C5C H5CA . 0.93 ?
C6C C7C . 1.464(3) ?
C7C H7CA . 0.93 ?
C9C C10C . 1.498(3) ?
C10C C11C . 1.519(3) ?
C10C C21C . 1.530(3) ?
C10C H10C . 0.98 ?
C11C C16C . 1.388(3) ?
C11C C12C . 1.393(3) ?
C12C C13C . 1.381(3) ?
C12C H12C . 0.93 ?
C13C C14C . 1.389(3) ?
C13C H13C . 0.93 ?
C14C C15C . 1.398(3) ?
C14C C17C . 1.515(3) ?
C15C C16C . 1.387(3) ?
C15C H15C . 0.93 ?
C16C H16C . 0.93 ?
C17C C18C . 1.522(3) ?
C17C H17D . 0.97 ?
C17C H17E . 0.97 ?
C18C C19C . 1.490(3) ?
C18C C20C . 1.540(3) ?
C18C H18C . 0.98 ?
C19C H19J . 0.96 ?
C19C H19K . 0.96 ?
C19C H19L . 0.96 ?
C20C H20J . 0.96 ?
C20C H20K . 0.96 ?
C20C H20L . 0.96 ?
C21C H21G . 0.96 ?
C21C H21H . 0.96 ?
C21C H21I . 0.96 ?
Cl1D C3D . 1.744(2) ?
S1D C8D . 1.688(2) ?
N1D C8D . 1.331(3) ?
N1D N2D . 1.377(2) ?
N1D H1DB . 0.86 ?
N2D C9D . 1.294(3) ?
N3D C8D . 1.382(3) ?
N3D C9D . 1.388(2) ?
N3D N4D . 1.400(2) ?
N4D C7D . 1.280(3) ?
C1D C2D . 1.379(3) ?
C1D C6D . 1.398(3) ?
C1D H1DA . 0.93 ?
C2D C3D . 1.386(3) ?
C2D H2DA . 0.93 ?
C3D C4D . 1.382(3) ?
C4D C5D . 1.379(3) ?
C4D H4DA . 0.93 ?
C5D C6D . 1.401(3) ?
C5D H5DA . 0.93 ?
C6D C7D . 1.457(3) ?
C7D H7DA . 0.93 ?
C9D C10D . 1.499(3) ?
C10D C11D . 1.521(3) ?
C10D C21D . 1.526(3) ?
C10D H10D . 0.98 ?
C11D C16D . 1.387(3) ?
C11D C12D . 1.392(3) ?
C12D C13D . 1.384(3) ?
C12D H12D . 0.93 ?
C13D C14D . 1.392(3) ?
C13D H13D . 0.93 ?
C14D C15D . 1.386(3) ?
C14D C17D . 1.507(3) ?
C15D C16D . 1.388(3) ?
C15D H15D . 0.93 ?
C16D H16D . 0.93 ?
C17D C18D . 1.508(3) ?
C17D H17F . 0.97 ?
C17D H17G . 0.97 ?
C18D C20D . 1.491(3) ?
C18D C19D . 1.530(3) ?
C18D H18D . 0.98 ?
C19D H19M . 0.96 ?
C19D H19N . 0.96 ?
C19D H19O . 0.96 ?
C20D H20M . 0.96 ?
C20D H20N . 0.96 ?
C20D H20O . 0.96 ?
C21D H21J . 0.96 ?
C21D H21K . 0.96 ?
C21D H21L . 0.96 ?
Cl1E C3E . 1.742(2) ?
S1E C8E . 1.686(2) ?
N1E C8E . 1.339(3) ?
N1E N2E . 1.376(2) ?
N1E H1EB . 0.86 ?
N2E C9E . 1.292(3) ?
N3E C8E . 1.381(3) ?
N3E C9E . 1.388(2) ?
N3E N4E . 1.393(2) ?
N4E C7E . 1.281(3) ?
C1E C2E . 1.382(3) ?
C1E C6E . 1.393(3) ?
C1E H1EA . 0.93 ?
C2E C3E . 1.390(3) ?
C2E H2EA . 0.93 ?
C3E C4E . 1.373(3) ?
C4E C5E . 1.382(3) ?
C4E H4EA . 0.93 ?
C5E C6E . 1.397(3) ?
C5E H5EA . 0.93 ?
C6E C7E . 1.463(3) ?
C7E H7EA . 0.93 ?
C9E C10E . 1.499(3) ?
C10E C11E . 1.523(3) ?
C10E C21E . 1.529(3) ?
C10E H10E . 0.98 ?
C11E C16E . 1.388(3) ?
C11E C12E . 1.398(3) ?
C12E C13E . 1.381(3) ?
C12E H12E . 0.93 ?
C13E C14E . 1.394(3) ?
C13E H13E . 0.93 ?
C14E C15E . 1.394(3) ?
C14E C17E . 1.508(3) ?
C15E C16E . 1.387(3) ?
C15E H15E . 0.93 ?
C16E H16E . 0.93 ?
C17E C18E . 1.537(3) ?
C17E H17H . 0.97 ?
C17E H17I . 0.97 ?
C18E C20E . 1.518(3) ?
C18E C19E . 1.528(3) ?
C18E H18E . 0.98 ?
C19E H19P . 0.96 ?
C19E H19Q . 0.96 ?
C19E H19R . 0.96 ?
C20E H20P . 0.96 ?
C20E H20Q . 0.96 ?
C20E H20R . 0.96 ?
C21E H21M . 0.96 ?
C21E H21N . 0.96 ?
C21E H21O . 0.96 ?
Cl1F C3F . 1.737(2) ?
S1F C8F . 1.686(2) ?
N1F C8F . 1.335(3) ?
N1F N2F . 1.376(2) ?
N1F H1FB . 0.86 ?
N2F C9F . 1.294(3) ?
N3F C8F . 1.384(3) ?
N3F C9F . 1.388(3) ?
N3F N4F . 1.395(2) ?
N4F C7F . 1.281(3) ?
C1F C2F . 1.381(3) ?
C1F C6F . 1.397(3) ?
C1F H1FA . 0.93 ?
C2F C3F . 1.389(3) ?
C2F H2FA . 0.93 ?
C3F C4F . 1.384(3) ?
C4F C5F . 1.378(3) ?
C4F H4FA . 0.93 ?
C5F C6F . 1.394(3) ?
C5F H5FA . 0.93 ?
C6F C7F . 1.461(3) ?
C7F H7FA . 0.93 ?
C9F C10F . 1.501(3) ?
C10F C11F . 1.521(3) ?
C10F C21F . 1.534(3) ?
C10F H10F . 0.98 ?
C11F C16F . 1.391(3) ?
C11F C12F . 1.392(3) ?
C12F C13F . 1.383(3) ?
C12F H12F . 0.93 ?
C13F C14F . 1.390(3) ?
C13F H13F . 0.93 ?
C14F C15F . 1.397(3) ?
C14F C17F . 1.505(3) ?
C15F C16F . 1.383(3) ?
C15F H15F . 0.93 ?
C16F H16F . 0.93 ?
C17F C18F . 1.537(3) ?
C17F H17J . 0.97 ?
C17F H17K . 0.97 ?
C18F C20F . 1.513(3) ?
C18F C19F . 1.525(3) ?
C18F H18F . 0.98 ?
C19F H19S . 0.96 ?
C19F H19T . 0.96 ?
C19F H19U . 0.96 ?
C20F H20S . 0.96 ?
C20F H20T . 0.96 ?
C20F H20U . 0.96 ?
C21F H21P . 0.96 ?
C21F H21Q . 0.96 ?
C21F H21R . 0.96 ?
Cl1G C3G . 1.743(2) ?
S1G C8G . 1.684(2) ?
N1G C8G . 1.338(3) ?
N1G N2G . 1.375(2) ?
N1G H1GB . 0.86 ?
N2G C9G . 1.292(3) ?
N3G C8G . 1.387(3) ?
N3G C9G . 1.388(2) ?
N3G N4G . 1.397(2) ?
N4G C7G . 1.284(3) ?
C1G C2G . 1.375(3) ?
C1G C6G . 1.402(3) ?
C1G H1GA . 0.93 ?
C2G C3G . 1.391(3) ?
C2G H2GA . 0.93 ?
C3G C4G . 1.380(3) ?
C4G C5G . 1.380(3) ?
C4G H4GA . 0.93 ?
C5G C6G . 1.400(3) ?
C5G H5GA . 0.93 ?
C6G C7G . 1.461(3) ?
C7G H7GA . 0.93 ?
C9G C10G . 1.502(3) ?
C10G C11G . 1.518(3) ?
C10G C21G . 1.535(3) ?
C10G H10G . 0.98 ?
C11G C16G . 1.391(3) ?
C11G C12G . 1.393(3) ?
C12G C13G . 1.389(3) ?
C12G H12G . 0.93 ?
C13G C14G . 1.391(3) ?
C13G H13G . 0.93 ?
C14G C15G . 1.389(3) ?
C14G C17G . 1.511(3) ?
C15G C16G . 1.389(3) ?
C15G H15G . 0.93 ?
C16G H16G . 0.93 ?
C17G C18G . 1.466(4) ?
C17G H17L . 0.97 ?
C17G H17M . 0.97 ?
C18G C20G . 1.440(4) ?
C18G C19G . 1.536(4) ?
C18G H18G . 0.98 ?
C19G H19V . 0.96 ?
C19G H19W . 0.96 ?
C19G H19X . 0.96 ?
C20G H20V . 0.96 ?
C20G H20W . 0.96 ?
C20G H20X . 0.96 ?
C21G H21S . 0.96 ?
C21G H21T . 0.96 ?
C21G H21U . 0.96 ?
Cl1H C3H . 1.747(2) ?
S1H C8H . 1.685(2) ?
N1H C8H . 1.334(3) ?
N1H N2H . 1.379(2) ?
N1H H1HB . 0.86 ?
N2H C9H . 1.297(3) ?
N3H C8H . 1.383(3) ?
N3H C9H . 1.386(2) ?
N3H N4H . 1.399(2) ?
N4H C7H . 1.280(3) ?
C1H C2H . 1.380(3) ?
C1H C6H . 1.398(3) ?
C1H H1HA . 0.93 ?
C2H C3H . 1.390(3) ?
C2H H2HA . 0.93 ?
C3H C4H . 1.380(3) ?
C4H C5H . 1.382(3) ?
C4H H4HA . 0.93 ?
C5H C6H . 1.401(3) ?
C5H H5HA . 0.93 ?
C6H C7H . 1.456(3) ?
C7H H7HA . 0.93 ?
C9H C10H . 1.498(3) ?
C10H C11H . 1.522(3) ?
C10H C21H . 1.533(3) ?
C10H H10H . 0.98 ?
C11H C12H . 1.394(3) ?
C11H C16H . 1.394(3) ?
C12H C13H . 1.386(3) ?
C12H H12H . 0.93 ?
C13H C14H . 1.389(3) ?
C13H H13H . 0.93 ?
C14H C15H . 1.394(3) ?
C14H C17H . 1.508(3) ?
C15H C16H . 1.381(3) ?
C15H H15H . 0.93 ?
C16H H16H . 0.93 ?
C17H C18H . 1.532(3) ?
C17H H17N . 0.97 ?
C17H H17O . 0.97 ?
C18H C20H . 1.524(3) ?
C18H C19H . 1.527(3) ?
C18H H18H . 0.98 ?
C19H H19Y . 0.96 ?
C19H H19Z . 0.96 ?
C19H H191 . 0.96 ?
C20H H20Y . 0.96 ?
C20H H20Z . 0.96 ?
C20H H21V . 0.96 ?
C21H H21W . 0.96 ?
C21H H21X . 0.96 ?
C21H H21Y . 0.96 ?
Cl1I C3I . 1.743(2) ?
S1I C8I . 1.683(2) ?
N1I C8I . 1.334(3) ?
N1I N2I . 1.376(2) ?
N1I H1IB . 0.86 ?
N2I C9I . 1.299(3) ?
N3I C8I . 1.384(3) ?
N3I C9I . 1.390(3) ?
N3I N4I . 1.399(2) ?
N4I C7I . 1.285(3) ?
C1I C2I . 1.381(3) ?
C1I C6I . 1.398(3) ?
C1I H1IA . 0.93 ?
C2I C3I . 1.391(3) ?
C2I H2IA . 0.93 ?
C3I C4I . 1.381(3) ?
C4I C5I . 1.380(3) ?
C4I H4IA . 0.93 ?
C5I C6I . 1.403(3) ?
C5I H5IA . 0.93 ?
C6I C7I . 1.458(3) ?
C7I H7IA . 0.93 ?
C9I C10I . 1.499(3) ?
C10I C11I . 1.521(3) ?
C10I C21I . 1.533(3) ?
C10I H10I . 0.98 ?
C11I C16I . 1.393(3) ?
C11I C12I . 1.394(3) ?
C12I C13I . 1.386(3) ?
C12I H12I . 0.93 ?
C13I C14I . 1.387(3) ?
C13I H13I . 0.93 ?
C14I C15I . 1.394(3) ?
C14I C17I . 1.508(3) ?
C15I C16I . 1.384(3) ?
C15I H15I . 0.93 ?
C16I H16I . 0.93 ?
C17I C18I . 1.533(3) ?
C17I H17T . 0.97 ?
C17I H17U . 0.97 ?
C18I C20I . 1.517(3) ?
C18I C19I . 1.528(3) ?
C18I H18I . 0.98 ?
C19I H192 . 0.96 ?
C19I H193 . 0.96 ?
C19I H194 . 0.96 ?
C20I H21Z . 0.96 ?
C20I H22A . 0.96 ?
C20I H22B . 0.96 ?
C21I H22C . 0.96 ?
C21I H22D . 0.96 ?
C21I H22E . 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1A H1AB S1F 2_566 0.86 2.52 3.373(2) 170
N1B H1BB S1C 1_665 0.86 2.47 3.3072(19) 163
N1C H1CB S1B 1_445 0.86 2.45 3.285(2) 165
N1D H1DB S1E 1_655 0.86 2.48 3.3289(19) 171
N1E H1EB S1D 1_455 0.86 2.41 3.253(2) 168
N1F H1FB S1A 2_566 0.86 2.41 3.256(2) 167
N1G H1GB S1H 1_655 0.86 2.43 3.287(2) 174
N1H H1HB S1G 1_455 0.86 2.45 3.3047(19) 170
N1I H1IB S1I 2_666 0.86 2.45 3.301(2) 172
C10D H10D S1C 1_655 0.98 2.87 3.769(2) 152
C10G H10G S1F 1_655 0.98 2.82 3.662(2) 144
C7A H7AA S1A . 0.93 2.58 3.174(2) 122
C7B H7BA S1B . 0.93 2.57 3.240(2) 130
C7C H7CA S1C . 0.93 2.58 3.254(2) 130
C7D H7DA S1D . 0.93 2.59 3.174(2) 121
C7E H7EA S1E . 0.93 2.56 3.223(2) 129
C7F H7FA S1F . 0.93 2.56 3.229(2) 130
C7G H7GA S1G . 0.93 2.61 3.178(2) 120
C7H H7HA S1H . 0.93 2.55 3.187(2) 126
C7I H7IA S1I . 0.93 2.61 3.179(2) 120
C4D H4DA Cg1 . 0.93 2.72 3.588(2) 156
C4E H4EA Cg2 . 0.93 2.84 3.566(3) 136
C4G H4GA Cg3 . 0.93 2.86 3.701(2) 152
C4H H4HA Cg4 . 0.93 2.51 3.338(2) 148
C4A H4AA Cg5 2_666 0.93 2.72 3.606(2) 159
C4C H4CA Cg6 1_545 0.93 2.96 3.670(2) 134
C4F H4FA Cg7 2_666 0.93 2.78 3.524(3) 137
C4I H4IA Cg8 2_766 0.93 2.88 3.719(2) 151
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8A N1A N2A C9A . . . . -1.0(2) ?
C8A N3A N4A C7A . . . . -38.0(3) ?
C9A N3A N4A C7A . . . . 153.48(18) ?
C6A C1A C2A C3A . . . . 0.0(3) ?
C1A C2A C3A C4A . . . . 0.6(3) ?
C1A C2A C3A Cl1A . . . . -178.34(16) ?
C2A C3A C4A C5A . . . . -0.8(3) ?
Cl1A C3A C4A C5A . . . . 178.16(15) ?
C3A C4A C5A C6A . . . . 0.3(3) ?
C4A C5A C6A C1A . . . . 0.2(3) ?
C4A C5A C6A C7A . . . . -178.57(18) ?
C2A C1A C6A C5A . . . . -0.4(3) ?
C2A C1A C6A C7A . . . . 178.34(19) ?
N3A N4A C7A C6A . . . . 179.79(16) ?
C5A C6A C7A N4A . . . . -170.67(19) ?
C1A C6A C7A N4A . . . . 10.6(3) ?
N2A N1A C8A N3A . . . . 2.5(2) ?
N2A N1A C8A S1A . . . . -173.89(15) ?
C9A N3A C8A N1A . . . . -2.9(2) ?
N4A N3A C8A N1A . . . . -172.66(18) ?
C9A N3A C8A S1A . . . . 173.38(16) ?
N4A N3A C8A S1A . . . . 3.7(3) ?
N1A N2A C9A N3A . . . . -1.0(2) ?
N1A N2A C9A C10A . . . . 177.51(19) ?
C8A N3A C9A N2A . . . . 2.6(2) ?
N4A N3A C9A N2A . . . . 173.44(17) ?
C8A N3A C9A C10A . . . . -175.99(18) ?
N4A N3A C9A C10A . . . . -5.2(3) ?
N2A C9A C10A C11A . . . . 102.4(2) ?
N3A C9A C10A C11A . . . . -79.2(2) ?
N2A C9A C10A C21A . . . . -22.0(3) ?
N3A C9A C10A C21A . . . . 156.34(19) ?
C9A C10A C11A C16A . . . . 119.5(2) ?
C21A C10A C11A C16A . . . . -116.4(2) ?
C9A C10A C11A C12A . . . . -63.0(2) ?
C21A C10A C11A C12A . . . . 61.2(2) ?
C16A C11A C12A C13A . . . . 1.4(3) ?
C10A C11A C12A C13A . . . . -176.23(18) ?
C11A C12A C13A C14A . . . . -0.2(3) ?
C12A C13A C14A C15A . . . . -0.7(3) ?
C12A C13A C14A C17A . . . . 177.0(2) ?
C13A C14A C15A C16A . . . . 0.2(3) ?
C17A C14A C15A C16A . . . . -177.4(2) ?
C14A C15A C16A C11A . . . . 1.1(3) ?
C12A C11A C16A C15A . . . . -1.9(3) ?
C10A C11A C16A C15A . . . . 175.78(18) ?
C13A C14A C17A C18A . . . . -72.5(3) ?
C15A C14A C17A C18A . . . . 105.1(3) ?
C14A C17A C18A C20A . . . . -55.5(3) ?
C14A C17A C18A C19A . . . . 178.3(3) ?
C8B N1B N2B C9B . . . . 1.1(2) ?
C8B N3B N4B C7B . . . . 26.7(3) ?
C9B N3B N4B C7B . . . . -160.85(18) ?
C6B C1B C2B C3B . . . . -1.1(3) ?
C1B C2B C3B C4B . . . . 1.4(3) ?
C1B C2B C3B Cl1B . . . . -178.41(16) ?
C2B C3B C4B C5B . . . . -0.1(3) ?
Cl1B C3B C4B C5B . . . . 179.68(16) ?
C3B C4B C5B C6B . . . . -1.5(3) ?
C2B C1B C6B C5B . . . . -0.5(3) ?
C2B C1B C6B C7B . . . . -178.14(19) ?
C4B C5B C6B C1B . . . . 1.8(3) ?
C4B C5B C6B C7B . . . . 179.50(19) ?
N3B N4B C7B C6B . . . . 177.14(16) ?
C1B C6B C7B N4B . . . . -12.5(3) ?
C5B C6B C7B N4B . . . . 169.91(18) ?
N2B N1B C8B N3B . . . . -2.4(2) ?
N2B N1B C8B S1B . . . . 175.16(15) ?
C9B N3B C8B N1B . . . . 2.8(2) ?
N4B N3B C8B N1B . . . . 175.81(18) ?
C9B N3B C8B S1B . . . . -174.68(16) ?
N4B N3B C8B S1B . . . . -1.6(3) ?
N1B N2B C9B N3B . . . . 0.8(2) ?
N1B N2B C9B C10B . . . . -179.74(19) ?
C8B N3B C9B N2B . . . . -2.4(2) ?
N4B N3B C9B N2B . . . . -176.51(16) ?
C8B N3B C9B C10B . . . . 178.19(18) ?
N4B N3B C9B C10B . . . . 4.0(3) ?
N2B C9B C10B C11B . . . . -105.3(2) ?
N3B C9B C10B C11B . . . . 74.0(2) ?
N2B C9B C10B C21B . . . . 18.4(3) ?
N3B C9B C10B C21B . . . . -162.29(18) ?
C9B C10B C11B C16B . . . . -125.0(2) ?
C21B C10B C11B C16B . . . . 112.1(2) ?
C9B C10B C11B C12B . . . . 57.0(3) ?
C21B C10B C11B C12B . . . . -65.9(2) ?
C16B C11B C12B C13B . . . . 0.2(3) ?
C10B C11B C12B C13B . . . . 178.24(18) ?
C11B C12B C13B C14B . . . . -0.1(3) ?
C12B C13B C14B C15B . . . . -0.1(3) ?
C12B C13B C14B C17B . . . . -177.75(19) ?
C13B C14B C15B C16B . . . . 0.1(3) ?
C17B C14B C15B C16B . . . . 177.7(2) ?
C12B C11B C16B C15B . . . . -0.2(3) ?
C10B C11B C16B C15B . . . . -178.22(18) ?
C14B C15B C16B C11B . . . . 0.0(3) ?
C13B C14B C17B C18B . . . . 68.9(3) ?
C15B C14B C17B C18B . . . . -108.6(3) ?
C13B C14B C17B C18X . . . . 108.6(5) ?
C15B C14B C17B C18X . . . . -69.0(6) ?
C14B C17B C18B C19B . . . . 45.6(4) ?
C18X C17B C18B C19B . . . . -58.0(6) ?
C14B C17B C18B C20B . . . . 175.5(3) ?
C18X C17B C18B C20B . . . . 72.0(6) ?
C14B C17B C18X C19X . . . . -23.2(16) ?
C18B C17B C18X C19X . . . . 70.6(14) ?
C14B C17B C18X C20X . . . . -172.3(6) ?
C18B C17B C18X C20X . . . . -78.4(8) ?
C8C N1C N2C C9C . . . . -0.9(2) ?
C8C N3C N4C C7C . . . . -26.4(3) ?
C9C N3C N4C C7C . . . . 161.12(18) ?
C6C C1C C2C C3C . . . . 0.0(3) ?
C1C C2C C3C C4C . . . . 0.1(3) ?
C1C C2C C3C Cl1C . . . . 179.25(16) ?
C2C C3C C4C C5C . . . . -0.7(3) ?
Cl1C C3C C4C C5C . . . . -179.90(16) ?
C3C C4C C5C C6C . . . . 1.3(3) ?
C4C C5C C6C C1C . . . . -1.1(3) ?
C4C C5C C6C C7C . . . . -179.52(18) ?
C2C C1C C6C C5C . . . . 0.4(3) ?
C2C C1C C6C C7C . . . . 178.83(19) ?
N3C N4C C7C C6C . . . . -177.29(16) ?
C5C C6C C7C N4C . . . . -167.63(18) ?
C1C C6C C7C N4C . . . . 14.0(3) ?
N2C N1C C8C N3C . . . . 2.4(2) ?
N2C N1C C8C S1C . . . . -175.25(15) ?
C9C N3C C8C N1C . . . . -2.9(2) ?
N4C N3C C8C N1C . . . . -175.97(19) ?
C9C N3C C8C S1C . . . . 174.67(16) ?
N4C N3C C8C S1C . . . . 1.6(3) ?
N1C N2C C9C N3C . . . . -1.0(2) ?
N1C N2C C9C C10C . . . . -179.25(19) ?
C8C N3C C9C N2C . . . . 2.6(2) ?
N4C N3C C9C N2C . . . . 176.81(16) ?
C8C N3C C9C C10C . . . . -179.15(18) ?
N4C N3C C9C C10C . . . . -4.9(3) ?
N2C C9C C10C C11C . . . . 106.1(2) ?
N3C C9C C10C C11C . . . . -71.9(2) ?
N2C C9C C10C C21C . . . . -17.3(3) ?
N3C C9C C10C C21C . . . . 164.63(18) ?
C9C C10C C11C C16C . . . . 130.7(2) ?
C21C C10C C11C C16C . . . . -106.5(2) ?
C9C C10C C11C C12C . . . . -51.4(3) ?
C21C C10C C11C C12C . . . . 71.4(2) ?
C16C C11C C12C C13C . . . . -0.1(3) ?
C10C C11C C12C C13C . . . . -178.07(18) ?
C11C C12C C13C C14C . . . . 0.1(3) ?
C12C C13C C14C C15C . . . . -0.1(3) ?
C12C C13C C14C C17C . . . . 177.3(2) ?
C13C C14C C15C C16C . . . . 0.0(3) ?
C17C C14C C15C C16C . . . . -177.4(2) ?
C14C C15C C16C C11C . . . . 0.0(3) ?
C12C C11C C16C C15C . . . . 0.1(3) ?
C10C C11C C16C C15C . . . . 177.99(19) ?
C13C C14C C17C C18C . . . . -63.8(3) ?
C15C C14C C17C C18C . . . . 113.5(3) ?
C14C C17C C18C C19C . . . . -50.4(3) ?
C14C C17C C18C C20C . . . . -175.1(2) ?
C8D N1D N2D C9D . . . . 0.6(2) ?
C8D N3D N4D C7D . . . . 38.7(3) ?
C9D N3D N4D C7D . . . . -153.84(18) ?
C6D C1D C2D C3D . . . . 1.1(3) ?
C1D C2D C3D C4D . . . . -1.1(3) ?
C1D C2D C3D Cl1D . . . . 179.03(16) ?
C2D C3D C4D C5D . . . . 0.7(3) ?
Cl1D C3D C4D C5D . . . . -179.51(16) ?
C3D C4D C5D C6D . . . . -0.1(3) ?
C2D C1D C6D C5D . . . . -0.6(3) ?
C2D C1D C6D C7D . . . . 179.71(19) ?
C4D C5D C6D C1D . . . . 0.1(3) ?
C4D C5D C6D C7D . . . . 179.81(19) ?
N3D N4D C7D C6D . . . . -179.68(16) ?
C1D C6D C7D N4D . . . . -6.8(3) ?
C5D C6D C7D N4D . . . . 173.47(19) ?
N2D N1D C8D N3D . . . . -2.2(2) ?
N2D N1D C8D S1D . . . . 174.31(15) ?
C9D N3D C8D N1D . . . . 2.9(2) ?
N4D N3D C8D N1D . . . . 171.54(18) ?
C9D N3D C8D S1D . . . . -173.61(16) ?
N4D N3D C8D S1D . . . . -4.9(3) ?
N1D N2D C9D N3D . . . . 1.3(2) ?
N1D N2D C9D C10D . . . . -178.53(19) ?
C8D N3D C9D N2D . . . . -2.7(2) ?
N4D N3D C9D N2D . . . . -172.69(16) ?
C8D N3D C9D C10D . . . . 177.12(18) ?
N4D N3D C9D C10D . . . . 7.2(3) ?
N2D C9D C10D C11D . . . . -107.3(2) ?
N3D C9D C10D C11D . . . . 72.9(2) ?
N2D C9D C10D C21D . . . . 17.5(3) ?
N3D C9D C10D C21D . . . . -162.32(18) ?
C9D C10D C11D C16D . . . . -120.5(2) ?
C21D C10D C11D C16D . . . . 115.2(2) ?
C9D C10D C11D C12D . . . . 62.1(2) ?
C21D C10D C11D C12D . . . . -62.3(2) ?
C16D C11D C12D C13D . . . . -0.4(3) ?
C10D C11D C12D C13D . . . . 177.09(18) ?
C11D C12D C13D C14D . . . . -0.8(3) ?
C12D C13D C14D C15D . . . . 1.0(3) ?
C12D C13D C14D C17D . . . . -178.55(19) ?
C13D C14D C15D C16D . . . . -0.1(3) ?
C17D C14D C15D C16D . . . . 179.48(19) ?
C12D C11D C16D C15D . . . . 1.3(3) ?
C10D C11D C16D C15D . . . . -176.17(18) ?
C14D C15D C16D C11D . . . . -1.1(3) ?
C15D C14D C17D C18D . . . . -117.8(2) ?
C13D C14D C17D C18D . . . . 61.7(3) ?
C14D C17D C18D C20D . . . . 54.2(3) ?
C14D C17D C18D C19D . . . . -179.6(2) ?
C8E N1E N2E C9E . . . . -0.6(2) ?
C8E N3E N4E C7E . . . . -29.4(3) ?
C9E N3E N4E C7E . . . . 159.46(18) ?
C6E C1E C2E C3E . . . . 0.4(3) ?
C1E C2E C3E C4E . . . . 0.3(3) ?
C1E C2E C3E Cl1E . . . . -178.77(16) ?
C2E C3E C4E C5E . . . . -0.7(3) ?
Cl1E C3E C4E C5E . . . . 178.35(17) ?
C3E C4E C5E C6E . . . . 0.4(3) ?
C2E C1E C6E C5E . . . . -0.7(3) ?
C2E C1E C6E C7E . . . . 177.17(19) ?
C4E C5E C6E C1E . . . . 0.3(3) ?
C4E C5E C6E C7E . . . . -177.70(19) ?
N3E N4E C7E C6E . . . . -178.41(16) ?
C1E C6E C7E N4E . . . . 10.7(3) ?
C5E C6E C7E N4E . . . . -171.40(19) ?
N2E N1E C8E N3E . . . . 1.7(2) ?
N2E N1E C8E S1E . . . . -175.93(15) ?
C9E N3E C8E N1E . . . . -2.1(2) ?
N4E N3E C8E N1E . . . . -173.99(18) ?
C9E N3E C8E S1E . . . . 175.43(17) ?
N4E N3E C8E S1E . . . . 3.5(3) ?
N1E N2E C9E N3E . . . . -0.8(2) ?
N1E N2E C9E C10E . . . . -177.80(19) ?
C8E N3E C9E N2E . . . . 1.9(2) ?
N4E N3E C9E N2E . . . . 175.02(16) ?
C8E N3E C9E C10E . . . . 179.00(18) ?
N4E N3E C9E C10E . . . . -7.9(3) ?
N2E C9E C10E C11E . . . . 98.4(2) ?
N3E C9E C10E C11E . . . . -78.3(2) ?
N2E C9E C10E C21E . . . . -25.5(3) ?
N3E C9E C10E C21E . . . . 157.83(18) ?
C9E C10E C11E C16E . . . . 114.4(2) ?
C21E C10E C11E C16E . . . . -123.0(2) ?
C9E C10E C11E C12E . . . . -66.1(2) ?
C21E C10E C11E C12E . . . . 56.5(2) ?
C16E C11E C12E C13E . . . . 0.9(3) ?
C10E C11E C12E C13E . . . . -178.59(18) ?
C11E C12E C13E C14E . . . . -1.0(3) ?
C12E C13E C14E C15E . . . . 0.6(3) ?
C12E C13E C14E C17E . . . . -179.68(19) ?
C13E C14E C15E C16E . . . . -0.1(3) ?
C17E C14E C15E C16E . . . . -179.88(19) ?
C14E C15E C16E C11E . . . . 0.1(3) ?
C12E C11E C16E C15E . . . . -0.5(3) ?
C10E C11E C16E C15E . . . . 179.01(18) ?
C13E C14E C17E C18E . . . . 95.5(2) ?
C15E C14E C17E C18E . . . . -84.7(3) ?
C14E C17E C18E C20E . . . . -63.8(2) ?
C14E C17E C18E C19E . . . . 173.6(2) ?
C8F N1F N2F C9F . . . . -1.1(2) ?
C8F N3F N4F C7F . . . . -27.3(3) ?
C9F N3F N4F C7F . . . . 160.66(18) ?
C6F C1F C2F C3F . . . . 0.4(3) ?
C1F C2F C3F C4F . . . . 0.1(3) ?
C1F C2F C3F Cl1F . . . . 179.98(16) ?
C2F C3F C4F C5F . . . . -0.8(3) ?
Cl1F C3F C4F C5F . . . . 179.36(16) ?
C3F C4F C5F C6F . . . . 0.9(3) ?
C4F C5F C6F C1F . . . . -0.4(3) ?
C4F C5F C6F C7F . . . . -178.90(19) ?
C2F C1F C6F C5F . . . . -0.3(3) ?
C2F C1F C6F C7F . . . . 178.16(19) ?
N3F N4F C7F C6F . . . . -178.16(16) ?
C5F C6F C7F N4F . . . . -167.62(19) ?
C1F C6F C7F N4F . . . . 13.9(3) ?
N2F N1F C8F N3F . . . . 2.5(2) ?
N2F N1F C8F S1F . . . . -175.03(15) ?
C9F N3F C8F N1F . . . . -2.8(2) ?
N4F N3F C8F N1F . . . . -175.50(18) ?
C9F N3F C8F S1F . . . . 174.51(16) ?
N4F N3F C8F S1F . . . . 1.9(3) ?
N1F N2F C9F N3F . . . . -0.9(2) ?
N1F N2F C9F C10F . . . . 178.77(19) ?
C8F N3F C9F N2F . . . . 2.4(2) ?
N4F N3F C9F N2F . . . . 176.25(16) ?
C8F N3F C9F C10F . . . . -177.23(18) ?
N4F N3F C9F C10F . . . . -3.4(3) ?
N2F C9F C10F C11F . . . . 97.1(2) ?
N3F C9F C10F C11F . . . . -83.3(2) ?
N2F C9F C10F C21F . . . . -26.7(3) ?
N3F C9F C10F C21F . . . . 152.90(19) ?
C9F C10F C11F C16F . . . . 118.0(2) ?
C21F C10F C11F C16F . . . . -119.3(2) ?
C9F C10F C11F C12F . . . . -64.9(2) ?
C21F C10F C11F C12F . . . . 57.8(2) ?
C16F C11F C12F C13F . . . . 0.8(3) ?
C10F C11F C12F C13F . . . . -176.46(18) ?
C11F C12F C13F C14F . . . . -0.5(3) ?
C12F C13F C14F C15F . . . . -0.1(3) ?
C12F C13F C14F C17F . . . . 179.92(19) ?
C13F C14F C15F C16F . . . . 0.3(3) ?
C17F C14F C15F C16F . . . . -179.69(19) ?
C14F C15F C16F C11F . . . . 0.0(3) ?
C12F C11F C16F C15F . . . . -0.6(3) ?
C10F C11F C16F C15F . . . . 176.64(18) ?
C13F C14F C17F C18F . . . . 97.2(2) ?
C15F C14F C17F C18F . . . . -82.8(3) ?
C14F C17F C18F C20F . . . . -63.3(3) ?
C14F C17F C18F C19F . . . . 173.6(2) ?
C8G N1G N2G C9G . . . . 0.4(2) ?
C8G N3G N4G C7G . . . . 40.0(3) ?
C9G N3G N4G C7G . . . . -153.14(18) ?
C6G C1G C2G C3G . . . . 1.2(3) ?
C1G C2G C3G C4G . . . . -1.5(3) ?
C1G C2G C3G Cl1G . . . . 178.69(16) ?
C2G C3G C4G C5G . . . . 0.9(3) ?
Cl1G C3G C4G C5G . . . . -179.34(16) ?
C3G C4G C5G C6G . . . . 0.1(3) ?
C4G C5G C6G C1G . . . . -0.4(3) ?
C4G C5G C6G C7G . . . . 179.42(19) ?
C2G C1G C6G C5G . . . . -0.2(3) ?
C2G C1G C6G C7G . . . . 179.93(19) ?
N3G N4G C7G C6G . . . . -177.98(16) ?
C5G C6G C7G N4G . . . . 175.69(18) ?
C1G C6G C7G N4G . . . . -4.5(3) ?
N2G N1G C8G N3G . . . . -1.7(2) ?
N2G N1G C8G S1G . . . . 175.02(15) ?
C9G N3G C8G N1G . . . . 2.2(2) ?
N4G N3G C8G N1G . . . . 170.47(17) ?
C9G N3G C8G S1G . . . . -174.39(16) ?
N4G N3G C8G S1G . . . . -6.1(3) ?
N1G N2G C9G N3G . . . . 1.1(2) ?
N1G N2G C9G C10G . . . . 179.70(18) ?
C8G N3G C9G N2G . . . . -2.1(2) ?
N4G N3G C9G N2G . . . . -171.58(16) ?
C8G N3G C9G C10G . . . . 179.18(18) ?
N4G N3G C9G C10G . . . . 9.7(3) ?
N2G C9G C10G C11G . . . . -102.0(2) ?
N3G C9G C10G C11G . . . . 76.5(2) ?
N2G C9G C10G C21G . . . . 22.2(3) ?
N3G C9G C10G C21G . . . . -159.32(18) ?
C9G C10G C11G C16G . . . . -119.3(2) ?
C21G C10G C11G C16G . . . . 117.4(2) ?
C9G C10G C11G C12G . . . . 61.4(2) ?
C21G C10G C11G C12G . . . . -61.9(2) ?
C16G C11G C12G C13G . . . . 0.5(3) ?
C10G C11G C12G C13G . . . . 179.80(18) ?
C11G C12G C13G C14G . . . . 0.0(3) ?
C12G C13G C14G C15G . . . . -0.6(3) ?
C12G C13G C14G C17G . . . . 178.9(2) ?
C13G C14G C15G C16G . . . . 0.8(3) ?
C17G C14G C15G C16G . . . . -178.7(2) ?
C14G C15G C16G C11G . . . . -0.4(3) ?
C12G C11G C16G C15G . . . . -0.2(3) ?
C10G C11G C16G C15G . . . . -179.59(18) ?
C15G C14G C17G C18G . . . . -75.6(3) ?
C13G C14G C17G C18G . . . . 104.9(3) ?
C14G C17G C18G C20G . . . . -41.9(5) ?
C14G C17G C18G C19G . . . . -177.7(3) ?
C8H N1H N2H C9H . . . . -1.1(2) ?
C8H N3H N4H C7H . . . . -33.6(3) ?
C9H N3H N4H C7H . . . . 156.05(18) ?
C6H C1H C2H C3H . . . . 0.0(3) ?
C1H C2H C3H C4H . . . . 1.4(3) ?
C1H C2H C3H Cl1H . . . . -177.98(16) ?
C2H C3H C4H C5H . . . . -1.5(3) ?
Cl1H C3H C4H C5H . . . . 177.87(16) ?
C3H C4H C5H C6H . . . . 0.2(3) ?
C2H C1H C6H C5H . . . . -1.2(3) ?
C2H C1H C6H C7H . . . . 177.29(19) ?
C4H C5H C6H C1H . . . . 1.0(3) ?
C4H C5H C6H C7H . . . . -177.50(18) ?
N3H N4H C7H C6H . . . . -179.00(16) ?
C1H C6H C7H N4H . . . . 7.3(3) ?
C5H C6H C7H N4H . . . . -174.28(19) ?
N2H N1H C8H N3H . . . . 2.6(2) ?
N2H N1H C8H S1H . . . . -174.78(15) ?
C9H N3H C8H N1H . . . . -2.9(2) ?
N4H N3H C8H N1H . . . . -174.13(18) ?
C9H N3H C8H S1H . . . . 174.33(16) ?
N4H N3H C8H S1H . . . . 3.1(3) ?
N1H N2H C9H N3H . . . . -0.9(2) ?
N1H N2H C9H C10H . . . . 179.89(19) ?
C8H N3H C9H N2H . . . . 2.5(2) ?
N4H N3H C9H N2H . . . . 174.82(16) ?
C8H N3H C9H C10H . . . . -178.25(18) ?
N4H N3H C9H C10H . . . . -5.9(3) ?
N2H C9H C10H C11H . . . . 98.5(2) ?
N3H C9H C10H C11H . . . . -80.7(2) ?
N2H C9H C10H C21H . . . . -26.9(3) ?
N3H C9H C10H C21H . . . . 153.90(19) ?
C9H C10H C11H C12H . . . . -72.8(2) ?
C21H C10H C11H C12H . . . . 51.1(3) ?
C9H C10H C11H C16H . . . . 108.7(2) ?
C21H C10H C11H C16H . . . . -127.5(2) ?
C16H C11H C12H C13H . . . . 0.3(3) ?
C10H C11H C12H C13H . . . . -178.33(18) ?
C11H C12H C13H C14H . . . . 0.3(3) ?
C12H C13H C14H C15H . . . . -0.5(3) ?
C12H C13H C14H C17H . . . . -179.49(19) ?
C13H C14H C15H C16H . . . . 0.1(3) ?
C17H C14H C15H C16H . . . . 179.10(19) ?
C14H C15H C16H C11H . . . . 0.5(3) ?
C12H C11H C16H C15H . . . . -0.7(3) ?
C10H C11H C16H C15H . . . . 177.94(18) ?
C13H C14H C17H C18H . . . . 101.3(2) ?
C15H C14H C17H C18H . . . . -77.6(3) ?
C14H C17H C18H C20H . . . . -60.8(2) ?
C14H C17H C18H C19H . . . . 176.25(19) ?
C8I N1I N2I C9I . . . . -1.0(2) ?
C8I N3I N4I C7I . . . . -39.2(3) ?
C9I N3I N4I C7I . . . . 151.99(18) ?
C6I C1I C2I C3I . . . . -0.5(3) ?
C1I C2I C3I C4I . . . . 1.4(3) ?
C1I C2I C3I Cl1I . . . . -178.51(16) ?
C2I C3I C4I C5I . . . . -1.3(3) ?
Cl1I C3I C4I C5I . . . . 178.67(16) ?
C3I C4I C5I C6I . . . . 0.2(3) ?
C2I C1I C6I C5I . . . . -0.5(3) ?
C2I C1I C6I C7I . . . . 178.65(19) ?
C4I C5I C6I C1I . . . . 0.7(3) ?
C4I C5I C6I C7I . . . . -178.52(19) ?
N3I N4I C7I C6I . . . . 179.33(16) ?
C1I C6I C7I N4I . . . . 6.3(3) ?
C5I C6I C7I N4I . . . . -174.55(19) ?
N2I N1I C8I N3I . . . . 3.0(2) ?
N2I N1I C8I S1I . . . . -173.70(16) ?
C9I N3I C8I N1I . . . . -3.7(2) ?
N4I N3I C8I N1I . . . . -173.59(18) ?
C9I N3I C8I S1I . . . . 172.94(16) ?
N4I N3I C8I S1I . . . . 3.0(3) ?
N1I N2I C9I N3I . . . . -1.5(2) ?
N1I N2I C9I C10I . . . . 177.74(19) ?
C8I N3I C9I N2I . . . . 3.4(2) ?
N4I N3I C9I N2I . . . . 174.36(17) ?
C8I N3I C9I C10I . . . . -175.84(18) ?
N4I N3I C9I C10I . . . . -4.9(3) ?
N2I C9I C10I C11I . . . . 97.1(2) ?
N3I C9I C10I C11I . . . . -83.8(2) ?
N2I C9I C10I C21I . . . . -27.9(3) ?
N3I C9I C10I C21I . . . . 151.21(19) ?
C9I C10I C11I C16I . . . . 107.3(2) ?
C21I C10I C11I C16I . . . . -129.0(2) ?
C9I C10I C11I C12I . . . . -75.5(2) ?
C21I C10I C11I C12I . . . . 48.3(3) ?
C16I C11I C12I C13I . . . . 1.0(3) ?
C10I C11I C12I C13I . . . . -176.34(19) ?
C11I C12I C13I C14I . . . . 0.1(3) ?
C12I C13I C14I C15I . . . . -0.9(3) ?
C12I C13I C14I C17I . . . . -179.87(19) ?
C13I C14I C15I C16I . . . . 0.5(3) ?
C17I C14I C15I C16I . . . . 179.47(19) ?
C14I C15I C16I C11I . . . . 0.7(3) ?
C12I C11I C16I C15I . . . . -1.4(3) ?
C10I C11I C16I C15I . . . . 175.94(18) ?
C13I C14I C17I C18I . . . . 105.0(2) ?
C15I C14I C17I C18I . . . . -73.9(3) ?
C14I C17I C18I C20I . . . . -59.6(3) ?
C14I C17I C18I C19I . . . . 177.32(19) ?
