#------------------------------------------------------------------------------
#$Date: 2016-06-13 12:53:12 +0300 (Mon, 13 Jun 2016) $
#$Revision: 183431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/65/4086524.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_4086524
loop_
_publ_author_name
'Wan, Kai Y.'
'Lough, Alan J.'
'Morris, Robert H.'
_publ_section_title
;
 Transition Metal Complexes of an
 (S,S)-1,2-Diphenylethylamine-Functionalized N-Heterocyclic Carbene: A New
 Member of the Asymmetric NHC Ligand Family
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1604
_journal_paper_doi               10.1021/acs.organomet.6b00031
_journal_volume                  35
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H38 Ag I N6, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H42 Ag Cl4 I N6'
_chemical_formula_weight         959.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2202(5)
_cell_length_b                   20.1926(7)
_cell_length_c                   24.1345(9)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      62.73
_cell_measurement_theta_min      3.15
_cell_volume                     8392.1(5)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            175619
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.401
_diffrn_reflns_theta_max         67.401
_diffrn_reflns_theta_min         2.853
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    12.235
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.3749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       needle
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.059(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         14900
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0703P)²+69.4441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                13367
_reflns_number_total             14900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00031_si_002.cif
_cod_data_source_block           Complex_12
_cod_database_code               4086524
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.137
_shelx_estimated_absorpt_t_max   0.374
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1A Ag 0.02212(6) 0.41143(5) 0.94685(5) 0.0400(3) Uani 1 1 d . . . . .
I1A I 0.16709(6) 0.30989(5) 0.96229(5) 0.0505(3) Uani 1 1 d . . . . .
N1A N -0.1252(8) 0.3432(8) 0.9010(6) 0.053(4) Uani 1 1 d . . . . .
N2A N -0.0866(6) 0.2923(6) 0.9737(5) 0.036(3) Uani 1 1 d . . . . .
N3A N 0.0082(8) 0.1751(7) 0.9879(6) 0.054(4) Uani 1 1 d . . . . .
H3A1 H 0.0516 0.1530 0.9931 0.065 Uiso 1 1 calc R U . . .
H3A2 H -0.0111 0.1793 0.9543 0.065 Uiso 1 1 calc R U . . .
N4A N 0.0912(8) 0.5482(6) 0.9838(7) 0.053(4) Uani 1 1 d . . . . .
N5A N 0.1513(7) 0.5112(6) 0.9115(6) 0.043(3) Uani 1 1 d . . . . .
N6A N 0.3019(10) 0.4497(12) 0.9010(8) 0.091(7) Uani 1 1 d . . . . .
H6A1 H 0.3341 0.4158 0.8998 0.110 Uiso 1 1 calc R U . . .
H6A2 H 0.2970 0.4728 0.9317 0.110 Uiso 1 1 calc R U . . .
C1A C -0.0705(8) 0.3441(8) 0.9395(7) 0.041(3) Uani 1 1 d . . . . .
C2A C -0.1748(11) 0.2909(12) 0.9083(8) 0.072(6) Uani 1 1 d . . . . .
H2AA H -0.2181 0.2799 0.8857 0.087 Uiso 1 1 calc R U . . .
C3A C -0.1503(9) 0.2584(10) 0.9533(9) 0.060(5) Uani 1 1 d . . . . .
H3AA H -0.1725 0.2193 0.9684 0.072 Uiso 1 1 calc R U . . .
C4A C -0.1319(11) 0.3902(11) 0.8556(8) 0.065(5) Uani 1 1 d . . . . .
H4AA H -0.1261 0.3668 0.8203 0.098 Uiso 1 1 calc R U . . .
H4AB H -0.0912 0.4239 0.8590 0.098 Uiso 1 1 calc R U . . .
H4AC H -0.1829 0.4116 0.8570 0.098 Uiso 1 1 calc R U . . .
C5A C -0.0457(8) 0.2797(7) 1.0247(6) 0.036(3) Uani 1 1 d . . . . .
H5AA H 0.0070 0.3001 1.0205 0.043 Uiso 1 1 calc R U . . .
C6A C -0.0837(8) 0.3142(7) 1.0721(6) 0.038(3) Uani 1 1 d . U . . .
C7A C -0.1594(10) 0.2942(8) 1.0909(8) 0.054(3) Uani 1 1 d . U . . .
H7AA H -0.1859 0.2579 1.0746 0.064 Uiso 1 1 calc R U . . .
C8A C -0.1921(15) 0.3300(11) 1.1339(9) 0.081(5) Uani 1 1 d . U . . .
H8AA H -0.2422 0.3179 1.1469 0.097 Uiso 1 1 calc R U . . .
C9A C -0.1549(18) 0.3823(12) 1.1582(9) 0.089(6) Uani 1 1 d . U . . .
H9AA H -0.1788 0.4051 1.1881 0.107 Uiso 1 1 calc R U . . .
C10A C -0.0811(15) 0.4024(11) 1.1390(9) 0.079(5) Uani 1 1 d . U . . .
H10A H -0.0556 0.4396 1.1548 0.095 Uiso 1 1 calc R U . . .
C11A C -0.0484(12) 0.3681(8) 1.0985(8) 0.059(4) Uani 1 1 d . U . . .
H11A H 0.0020 0.3809 1.0866 0.071 Uiso 1 1 calc R U . . .
C12A C -0.0325(7) 0.2049(6) 1.0356(7) 0.036(3) Uani 1 1 d . . . . .
H12A H -0.0849 0.1838 1.0376 0.043 Uiso 1 1 calc R U . . .
C13A C 0.0055(9) 0.1945(7) 1.0908(6) 0.040(3) Uani 1 1 d . . . . .
C14A C 0.0794(8) 0.2228(7) 1.1026(7) 0.040(3) Uani 1 1 d . . . . .
H14A H 0.1067 0.2459 1.0744 0.048 Uiso 1 1 calc R U . . .
C15A C 0.1117(9) 0.2167(8) 1.1549(6) 0.044(3) Uani 1 1 d . . . . .
H15A H 0.1601 0.2373 1.1626 0.053 Uiso 1 1 calc R U . . .
C16A C 0.0748(11) 0.1812(8) 1.1956(7) 0.053(4) Uani 1 1 d . . . . .
H16A H 0.0977 0.1763 1.2312 0.063 Uiso 1 1 calc R U . . .
C17A C 0.0062(12) 0.1539(9) 1.1845(8) 0.059(5) Uani 1 1 d . . . . .
H17A H -0.0206 0.1301 1.2125 0.071 Uiso 1 1 calc R U . . .
C18A C -0.0265(10) 0.1601(7) 1.1322(7) 0.044(3) Uani 1 1 d . . . . .
H18A H -0.0745 0.1384 1.1255 0.052 Uiso 1 1 calc R U . . .
C19A C 0.0936(8) 0.4954(7) 0.9485(8) 0.045(3) Uani 1 1 d . . . . .
C20A C 0.1483(12) 0.5946(11) 0.9706(9) 0.074(6) Uani 1 1 d . . . . .
H20A H 0.1603 0.6343 0.9899 0.088 Uiso 1 1 calc R U . . .
C21A C 0.1822(13) 0.5715(9) 0.9252(9) 0.068(5) Uani 1 1 d . . . . .
H21A H 0.2221 0.5934 0.9051 0.081 Uiso 1 1 calc R U . . .
C22A C 0.0378(12) 0.5525(9) 1.0302(8) 0.063(5) Uani 1 1 d . . . . .
H22A H 0.0212 0.5986 1.0349 0.095 Uiso 1 1 calc R U . . .
H22B H 0.0638 0.5373 1.0640 0.095 Uiso 1 1 calc R U . . .
H22C H -0.0077 0.5247 1.0229 0.095 Uiso 1 1 calc R U . . .
C23A C 0.1677(8) 0.4681(8) 0.8647(7) 0.045(4) Uani 1 1 d . . . . .
H23A H 0.1529 0.4222 0.8759 0.054 Uiso 1 1 calc R U . . .
C24A C 0.1200(8) 0.4854(8) 0.8139(7) 0.045(3) Uani 1 1 d . U . . .
C25A C 0.1211(14) 0.5476(10) 0.7915(9) 0.070(5) Uani 1 1 d . U . . .
H25A H 0.1525 0.5815 0.8070 0.084 Uiso 1 1 calc R U . . .
C26A C 0.0741(17) 0.5601(12) 0.7445(10) 0.089(6) Uani 1 1 d . U . . .
H26A H 0.0753 0.6029 0.7281 0.106 Uiso 1 1 calc R U . . .
C27A C 0.0277(14) 0.5136(17) 0.7220(11) 0.095(6) Uani 1 1 d . U . . .
H27A H -0.0041 0.5234 0.6909 0.115 Uiso 1 1 calc R U . . .
C28A C 0.0276(17) 0.4522(17) 0.7452(12) 0.102(8) Uani 1 1 d . U . . .
H28A H -0.0035 0.4183 0.7292 0.122 Uiso 1 1 calc R U . . .
C29A C 0.0711(11) 0.4383(11) 0.7905(10) 0.070(5) Uani 1 1 d . U . . .
H29A H 0.0681 0.3955 0.8066 0.085 Uiso 1 1 calc R U . . .
C30A C 0.2570(10) 0.4674(12) 0.8522(9) 0.065(5) Uani 1 1 d . . . . .
H30A H 0.2725 0.5133 0.8411 0.078 Uiso 1 1 calc R U . . .
C31A C 0.2733(10) 0.4222(10) 0.8036(8) 0.057(4) Uani 1 1 d . U . . .
C32A C 0.2916(12) 0.4498(11) 0.7529(9) 0.069(5) Uani 1 1 d . U . . .
H32A H 0.2947 0.4964 0.7479 0.082 Uiso 1 1 calc R U . . .
C33A C 0.3054(13) 0.4059(13) 0.7094(9) 0.077(5) Uani 1 1 d . U . . .
H33A H 0.3126 0.4231 0.6731 0.092 Uiso 1 1 calc R U . . .
C34A C 0.3088(16) 0.3428(14) 0.7167(11) 0.094(7) Uani 1 1 d . U . . .
H34A H 0.3255 0.3150 0.6873 0.113 Uiso 1 1 calc R U . . .
C35A C 0.2885(14) 0.3152(13) 0.7668(10) 0.082(6) Uani 1 1 d . U . . .
H35A H 0.2860 0.2685 0.7710 0.099 Uiso 1 1 calc R U . . .
C36A C 0.2721(11) 0.3555(10) 0.8102(9) 0.064(4) Uani 1 1 d . U . . .
H36A H 0.2598 0.3370 0.8454 0.077 Uiso 1 1 calc R U . . .
Ag1B Ag -0.19650(6) 0.60237(5) 0.95314(5) 0.0450(3) Uani 1 1 d . . . . .
I1B I -0.32069(6) 0.72084(6) 0.94434(6) 0.0634(4) Uani 1 1 d . . . . .
N1B N -0.0364(8) 0.6711(8) 0.9239(7) 0.058(4) Uani 1 1 d . . . . .
N2B N -0.0842(7) 0.7104(6) 0.9980(5) 0.040(3) Uani 1 1 d . . . . .
N3B N -0.1682(10) 0.8299(7) 1.0213(7) 0.065(4) Uani 1 1 d . . . . .
H3B1 H -0.2102 0.8546 1.0236 0.078 Uiso 1 1 calc R U . . .
H3B2 H -0.1397 0.8307 0.9911 0.078 Uiso 1 1 calc R U . . .
N4B N -0.2520(8) 0.4618(6) 0.9845(6) 0.044(3) Uani 1 1 d . . . . .
N5B N -0.3229(7) 0.4980(5) 0.9195(5) 0.037(3) Uani 1 1 d . . . . .
N6B N -0.4750(11) 0.5527(13) 0.9204(7) 0.111(10) Uani 1 1 d . . . . .
H6B1 H -0.5100 0.5845 0.9217 0.133 Uiso 1 1 calc R U . . .
H6B2 H -0.4614 0.5320 0.9510 0.133 Uiso 1 1 calc R U . . .
C1B C -0.0996(8) 0.6656(7) 0.9580(7) 0.043(3) Uani 1 1 d . . . . .
C2B C 0.0103(10) 0.7171(10) 0.9403(8) 0.063(5) Uani 1 1 d . . . . .
H2BA H 0.0563 0.7306 0.9217 0.076 Uiso 1 1 calc R U . . .
C3B C -0.0155(10) 0.7418(10) 0.9860(9) 0.066(5) Uani 1 1 d . . . . .
H3BA H 0.0086 0.7755 1.0074 0.079 Uiso 1 1 calc R U . . .
C4B C -0.0289(13) 0.6312(12) 0.8732(9) 0.075(6) Uani 1 1 d . . . . .
H4BA H -0.0696 0.5974 0.8725 0.113 Uiso 1 1 calc R U . . .
H4BB H 0.0222 0.6098 0.8727 0.113 Uiso 1 1 calc R U . . .
H4BC H -0.0341 0.6600 0.8407 0.113 Uiso 1 1 calc R U . . .
C5B C -0.1320(7) 0.7169(7) 1.0486(6) 0.035(3) Uani 1 1 d . . . . .
H5BA H -0.1842 0.6986 1.0388 0.042 Uiso 1 1 calc R U . . .
C6B C -0.1011(10) 0.6731(7) 1.0928(7) 0.043(3) Uani 1 1 d . . . . .
C7B C -0.0302(12) 0.6861(9) 1.1185(7) 0.061(5) Uani 1 1 d . . . . .
H7BA H -0.0007 0.7241 1.1086 0.073 Uiso 1 1 calc R U . . .
C8B C -0.0037(15) 0.6429(14) 1.1584(8) 0.088(9) Uani 1 1 d . . . . .
H8BA H 0.0444 0.6514 1.1764 0.105 Uiso 1 1 calc R U . . .
C9B C -0.0473(19) 0.5858(12) 1.1731(9) 0.088(9) Uani 1 1 d . . . . .
H9BA H -0.0279 0.5562 1.2004 0.106 Uiso 1 1 calc R U . . .
C10B C -0.1162(19) 0.5733(11) 1.1485(9) 0.087(8) Uani 1 1 d . . . . .
H10B H -0.1450 0.5352 1.1590 0.104 Uiso 1 1 calc R U . . .
C11B C -0.1465(14) 0.6164(9) 1.1069(8) 0.064(5) Uani 1 1 d . . . . .
H11B H -0.1948 0.6077 1.0894 0.077 Uiso 1 1 calc R U . . .
C12B C -0.1462(8) 0.7879(8) 1.0670(7) 0.048(4) Uani 1 1 d . . . . .
H12B H -0.0947 0.8048 1.0799 0.057 Uiso 1 1 calc R U . . .
C13B C -0.1972(9) 0.7892(7) 1.1164(8) 0.049(4) Uani 1 1 d . . . . .
C14B C -0.2711(9) 0.7595(8) 1.1142(8) 0.053(4) Uani 1 1 d . . . . .
H14B H -0.2890 0.7402 1.0806 0.063 Uiso 1 1 calc R U . . .
C15B C -0.3178(10) 0.7582(11) 1.1610(10) 0.073(6) Uani 1 1 d . . . . .
H15B H -0.3675 0.7378 1.1598 0.087 Uiso 1 1 calc R U . . .
C16B C -0.2909(13) 0.7874(13) 1.2105(10) 0.081(7) Uani 1 1 d . . . . .
H16B H -0.3221 0.7859 1.2429 0.097 Uiso 1 1 calc R U . . .
C17B C -0.2177(11) 0.8189(11) 1.2119(9) 0.069(5) Uani 1 1 d . . . . .
H17B H -0.2011 0.8415 1.2443 0.082 Uiso 1 1 calc R U . . .
C18B C -0.1710(12) 0.8165(10) 1.1663(8) 0.064(5) Uani 1 1 d . . . . .
H18B H -0.1198 0.8338 1.1685 0.077 Uiso 1 1 calc R U . . .
C19B C -0.2632(8) 0.5151(6) 0.9526(7) 0.040(3) Uani 1 1 d . . . . .
C20B C -0.3015(10) 0.4113(8) 0.9702(7) 0.052(4) Uani 1 1 d . . . . .
H20B H -0.3038 0.3687 0.9869 0.062 Uiso 1 1 calc R U . . .
C21B C -0.3465(9) 0.4334(8) 0.9280(8) 0.051(4) Uani 1 1 d . . . . .
H21B H -0.3856 0.4097 0.9085 0.061 Uiso 1 1 calc R U . . .
C22B C -0.1958(10) 0.4571(9) 1.0296(8) 0.060(5) Uani 1 1 d . . . . .
H22D H -0.1889 0.5008 1.0466 0.090 Uiso 1 1 calc R U . . .
H22E H -0.1459 0.4416 1.0150 0.090 Uiso 1 1 calc R U . . .
H22F H -0.2147 0.4258 1.0575 0.090 Uiso 1 1 calc R U . . .
C23B C -0.3506(8) 0.5415(8) 0.8750(7) 0.042(3) Uani 1 1 d . . . . .
H23B H -0.3414 0.5879 0.8877 0.050 Uiso 1 1 calc R U . . .
C24B C -0.3012(9) 0.5317(10) 0.8245(7) 0.051(3) Uani 1 1 d . U . . .
C25B C -0.3031(14) 0.4725(13) 0.7941(9) 0.082(5) Uani 1 1 d . U . . .
H25B H -0.3398 0.4392 0.8035 0.098 Uiso 1 1 calc R U . . .
C26B C -0.2517(18) 0.462(2) 0.7502(11) 0.125(10) Uani 1 1 d . U . . .
H26B H -0.2511 0.4224 0.7288 0.149 Uiso 1 1 calc R U . . .
C27B C -0.1990(19) 0.517(3) 0.7404(15) 0.159(13) Uani 1 1 d . U . . .
H27B H -0.1628 0.5125 0.7109 0.191 Uiso 1 1 calc R U . . .
C28B C -0.1967(18) 0.574(3) 0.7686(13) 0.166(16) Uani 1 1 d . U . . .
H28B H -0.1603 0.6076 0.7598 0.199 Uiso 1 1 calc R U . . .
C29B C -0.2499(13) 0.5815(18) 0.8113(10) 0.110(8) Uani 1 1 d . U . . .
H29B H -0.2508 0.6217 0.8318 0.132 Uiso 1 1 calc R U . . .
C30B C -0.4392(10) 0.5342(8) 0.8670(7) 0.048(4) Uani 1 1 d . . . . .
H30B H -0.4509 0.4865 0.8597 0.058 Uiso 1 1 calc R U . . .
C31B C -0.4686(8) 0.5741(8) 0.8191(6) 0.040(3) Uani 1 1 d . . . . .
C32B C -0.5228(9) 0.5484(8) 0.7836(7) 0.045(4) Uani 1 1 d . . . . .
H32B H -0.5394 0.5040 0.7891 0.054 Uiso 1 1 calc R U . . .
C33B C -0.5544(10) 0.5833(10) 0.7405(7) 0.054(4) Uani 1 1 d . . . . .
H33B H -0.5915 0.5636 0.7164 0.064 Uiso 1 1 calc R U . . .
C34B C -0.5296(12) 0.6510(10) 0.7326(8) 0.061(5) Uani 1 1 d . . . . .
H34B H -0.5491 0.6767 0.7027 0.073 Uiso 1 1 calc R U . . .
C35B C -0.4783(10) 0.6769(9) 0.7686(7) 0.052(4) Uani 1 1 d . . . . .
H35B H -0.4629 0.7218 0.7645 0.063 Uiso 1 1 calc R U . . .
C36B C -0.4474(9) 0.6399(7) 0.8112(7) 0.041(3) Uani 1 1 d . . . . .
H36B H -0.4110 0.6597 0.8357 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0832(5) 0.1542(5) 0.8481(4) 0.141(4) Uani 1 1 d D . . . .
Cl2 Cl -0.0174(6) 0.2511(4) 0.7972(3) 0.131(3) Uani 1 1 d D . . . .
C1S C 0.0161(15) 0.2177(11) 0.8569(6) 0.126(13) Uani 1 1 d D . . . .
H1SA H -0.0286 0.2003 0.8782 0.151 Uiso 1 1 calc R U . . .
H1SB H 0.0404 0.2532 0.8792 0.151 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3061(11) 0.5764(12) 0.6176(7) 0.346(16) Uani 1 1 d D . . . .
Cl4 Cl 0.1599(6) 0.5745(6) 0.5600(7) 0.199(6) Uani 1 1 d D . . . .
C2S C 0.2522(11) 0.5459(18) 0.5625(11) 0.17(2) Uani 1 1 d D . . . .
H2SA H 0.2788 0.5578 0.5275 0.208 Uiso 1 1 calc R U . . .
H2SB H 0.2509 0.4970 0.5649 0.208 Uiso 1 1 calc R U . . .
Cl5 Cl 0.1302(9) 0.4041(6) 0.6091(5) 0.181(5) Uani 1 1 d D . . . .
Cl6 Cl 0.0894(16) 0.2924(8) 0.6773(8) 0.353(17) Uani 1 1 d D . . . .
C3S C 0.1464(19) 0.3214(10) 0.6257(15) 0.173(19) Uani 1 1 d D . . . .
H3SA H 0.1376 0.2942 0.5922 0.207 Uiso 1 1 calc R U . . .
H3SB H 0.2014 0.3160 0.6367 0.207 Uiso 1 1 calc R U . . .
Cl7 Cl -0.4282(13) 0.4891(9) 1.0658(11) 0.38(2) Uani 1 1 d D . . . .
Cl8 Cl -0.3705(10) 0.6116(8) 1.1067(10) 0.292(12) Uani 1 1 d D . . . .
C4S C -0.428(3) 0.5749(11) 1.0588(15) 0.28(4) Uani 1 1 d D . . . .
H4S1 H -0.4092 0.5867 1.0213 0.331 Uiso 1 1 calc R U . . .
H4S2 H -0.4816 0.5917 1.0627 0.331 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
C19A Ag1A C1A 165.9(6) . .
C19A Ag1A I1A 93.3(4) . .
C1A Ag1A I1A 100.6(4) . .
C1A N1A C2A 111.4(14) . .
C1A N1A C4A 125.2(15) . .
C2A N1A C4A 123.4(15) . .
C1A N2A C3A 109.1(13) . .
C1A N2A C5A 123.6(11) . .
C3A N2A C5A 127.1(13) . .
C12A N3A H3A1 120.0 . .
C12A N3A H3A2 120.0 . .
H3A1 N3A H3A2 120.0 . .
C19A N4A C20A 111.1(15) . .
C19A N4A C22A 123.2(15) . .
C20A N4A C22A 125.6(16) . .
C21A N5A C19A 109.4(14) . .
C21A N5A C23A 130.0(13) . .
C19A N5A C23A 120.4(12) . .
C30A N6A H6A1 120.0 . .
C30A N6A H6A2 120.0 . .
H6A1 N6A H6A2 120.0 . .
N1A C1A N2A 105.7(13) . .
N1A C1A Ag1A 127.4(11) . .
N2A C1A Ag1A 126.9(10) . .
C3A C2A N1A 106.7(16) . .
C3A C2A H2AA 126.7 . .
N1A C2A H2AA 126.7 . .
C2A C3A N2A 107.1(16) . .
C2A C3A H3AA 126.4 . .
N2A C3A H3AA 126.4 . .
N1A C4A H4AA 109.5 . .
N1A C4A H4AB 109.5 . .
H4AA C4A H4AB 109.5 . .
N1A C4A H4AC 109.5 . .
H4AA C4A H4AC 109.5 . .
H4AB C4A H4AC 109.5 . .
N2A C5A C6A 111.0(11) . .
N2A C5A C12A 112.8(12) . .
C6A C5A C12A 113.0(12) . .
N2A C5A H5AA 106.5 . .
C6A C5A H5AA 106.5 . .
C12A C5A H5AA 106.5 . .
C11A C6A C7A 117.8(16) . .
C11A C6A C5A 121.5(15) . .
C7A C6A C5A 120.7(14) . .
C8A C7A C6A 117.4(19) . .
C8A C7A H7AA 121.3 . .
C6A C7A H7AA 121.3 . .
C9A C8A C7A 122(2) . .
C9A C8A H8AA 118.8 . .
C7A C8A H8AA 118.8 . .
C8A C9A C10A 120(2) . .
C8A C9A H9AA 119.9 . .
C10A C9A H9AA 119.9 . .
C11A C10A C9A 118(2) . .
C11A C10A H10A 120.8 . .
C9A C10A H10A 120.8 . .
C10A C11A C6A 124(2) . .
C10A C11A H11A 118.0 . .
C6A C11A H11A 118.0 . .
N3A C12A C13A 115.4(10) . .
N3A C12A C5A 109.6(12) . .
C13A C12A C5A 110.5(11) . .
N3A C12A H12A 106.9 . .
C13A C12A H12A 106.9 . .
C5A C12A H12A 106.9 . .
C18A C13A C14A 115.2(14) . .
C18A C13A C12A 123.9(15) . .
C14A C13A C12A 120.8(13) . .
C15A C14A C13A 120.4(14) . .
C15A C14A H14A 119.8 . .
C13A C14A H14A 119.8 . .
C16A C15A C14A 120.9(16) . .
C16A C15A H15A 119.6 . .
C14A C15A H15A 119.6 . .
C17A C16A C15A 118.8(17) . .
C17A C16A H16A 120.6 . .
C15A C16A H16A 120.6 . .
C16A C17A C18A 120.4(17) . .
C16A C17A H17A 119.8 . .
C18A C17A H17A 119.8 . .
C13A C18A C17A 124.1(16) . .
C13A C18A H18A 118.0 . .
C17A C18A H18A 118.0 . .
N4A C19A N5A 104.2(13) . .
N4A C19A Ag1A 128.7(12) . .
N5A C19A Ag1A 127.0(11) . .
C21A C20A N4A 105.2(17) . .
C21A C20A H20A 127.4 . .
N4A C20A H20A 127.4 . .
C20A C21A N5A 109.9(17) . .
C20A C21A H21A 125.0 . .
N5A C21A H21A 125.0 . .
N4A C22A H22A 109.5 . .
N4A C22A H22B 109.5 . .
H22A C22A H22B 109.5 . .
N4A C22A H22C 109.5 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
N5A C23A C24A 112.6(13) . .
N5A C23A C30A 110.2(14) . .
C24A C23A C30A 112.3(14) . .
N5A C23A H23A 107.1 . .
C24A C23A H23A 107.1 . .
C30A C23A H23A 107.1 . .
C25A C24A C29A 118.4(19) . .
C25A C24A C23A 121.6(17) . .
C29A C24A C23A 119.9(16) . .
C24A C25A C26A 118(2) . .
C24A C25A H25A 120.9 . .
C26A C25A H25A 120.9 . .
C27A C26A C25A 122(2) . .
C27A C26A H26A 118.8 . .
C25A C26A H26A 118.8 . .
C26A C27A C28A 118(2) . .
C26A C27A H27A 120.9 . .
C28A C27A H27A 120.9 . .
C29A C28A C27A 121(3) . .
C29A C28A H28A 119.4 . .
C27A C28A H28A 119.4 . .
C28A C29A C24A 121(2) . .
C28A C29A H29A 119.3 . .
C24A C29A H29A 119.3 . .
N6A C30A C31A 112.4(17) . .
N6A C30A C23A 111.6(16) . .
C31A C30A C23A 109.6(16) . .
N6A C30A H30A 107.7 . .
C31A C30A H30A 107.7 . .
C23A C30A H30A 107.7 . .
C36A C31A C32A 121(2) . .
C36A C31A C30A 120.4(19) . .
C32A C31A C30A 119.0(19) . .
C31A C32A C33A 117(2) . .
C31A C32A H32A 121.7 . .
C33A C32A H32A 121.7 . .
C34A C33A C32A 122(2) . .
C34A C33A H33A 118.9 . .
C32A C33A H33A 118.9 . .
C33A C34A C35A 121(2) . .
C33A C34A H34A 119.7 . .
C35A C34A H34A 119.7 . .
C36A C35A C34A 119(2) . .
C36A C35A H35A 120.4 . .
C34A C35A H35A 120.4 . .
C31A C36A C35A 120(2) . .
C31A C36A H36A 119.9 . .
C35A C36A H36A 119.9 . .
C19B Ag1B C1B 160.3(5) . .
C19B Ag1B I1B 105.1(3) . .
C1B Ag1B I1B 94.6(4) . .
C2B N1B C1B 111.7(16) . .
C2B N1B C4B 126.4(17) . .
C1B N1B C4B 121.8(16) . .
C1B N2B C3B 109.1(15) . .
C1B N2B C5B 122.8(12) . .
C3B N2B C5B 127.8(14) . .
C12B N3B H3B1 120.0 . .
C12B N3B H3B2 120.0 . .
H3B1 N3B H3B2 120.0 . .
C19B N4B C20B 111.4(12) . .
C19B N4B C22B 125.2(14) . .
C20B N4B C22B 123.4(13) . .
C19B N5B C21B 112.3(12) . .
C19B N5B C23B 122.0(11) . .
C21B N5B C23B 125.2(13) . .
C30B N6B H6B1 120.0 . .
C30B N6B H6B2 120.0 . .
H6B1 N6B H6B2 120.0 . .
N2B C1B N1B 102.7(13) . .
N2B C1B Ag1B 127.0(11) . .
N1B C1B Ag1B 130.2(13) . .
C3B C2B N1B 109.0(16) . .
C3B C2B H2BA 125.5 . .
N1B C2B H2BA 125.5 . .
C2B C3B N2B 107.4(18) . .
C2B C3B H3BA 126.3 . .
N2B C3B H3BA 126.3 . .
N1B C4B H4BA 109.5 . .
N1B C4B H4BB 109.5 . .
H4BA C4B H4BB 109.5 . .
N1B C4B H4BC 109.5 . .
H4BA C4B H4BC 109.5 . .
H4BB C4B H4BC 109.5 . .
N2B C5B C6B 109.9(11) . .
N2B C5B C12B 114.5(12) . .
C6B C5B C12B 114.2(13) . .
N2B C5B H5BA 105.8 . .
C6B C5B H5BA 105.8 . .
C12B C5B H5BA 105.8 . .
C7B C6B C11B 121.7(16) . .
C7B C6B C5B 121.4(15) . .
C11B C6B C5B 116.9(15) . .
C8B C7B C6B 119(2) . .
C8B C7B H7BA 120.6 . .
C6B C7B H7BA 120.6 . .
C7B C8B C9B 121(2) . .
C7B C8B H8BA 119.5 . .
C9B C8B H8BA 119.5 . .
C10B C9B C8B 120(2) . .
C10B C9B H9BA 119.8 . .
C8B C9B H9BA 119.8 . .
C9B C10B C11B 121(2) . .
C9B C10B H10B 119.4 . .
C11B C10B H10B 119.4 . .
C6B C11B C10B 117(2) . .
C6B C11B H11B 121.4 . .
C10B C11B H11B 121.4 . .
N3B C12B C13B 116.7(13) . .
N3B C12B C5B 111.9(15) . .
C13B C12B C5B 110.3(13) . .
N3B C12B H12B 105.7 . .
C13B C12B H12B 105.7 . .
C5B C12B H12B 105.7 . .
C18B C13B C14B 119.5(18) . .
C18B C13B C12B 120.6(16) . .
C14B C13B C12B 119.9(17) . .
C15B C14B C13B 120.1(19) . .
C15B C14B H14B 120.0 . .
C13B C14B H14B 120.0 . .
C14B C15B C16B 119.4(19) . .
C14B C15B H15B 120.3 . .
C16B C15B H15B 120.3 . .
C15B C16B C17B 120(2) . .
C15B C16B H16B 119.9 . .
C17B C16B H16B 119.9 . .
C18B C17B C16B 119(2) . .
C18B C17B H17B 120.3 . .
C16B C17B H17B 120.3 . .
C17B C18B C13B 121.2(19) . .
C17B C18B H18B 119.4 . .
C13B C18B H18B 119.4 . .
N4B C19B N5B 104.2(12) . .
N4B C19B Ag1B 126.4(10) . .
N5B C19B Ag1B 129.4(10) . .
C21B C20B N4B 107.4(14) . .
C21B C20B H20B 126.3 . .
N4B C20B H20B 126.3 . .
C20B C21B N5B 104.6(15) . .
C20B C21B H21B 127.7 . .
N5B C21B H21B 127.7 . .
N4B C22B H22D 109.5 . .
N4B C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
N4B C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
N5B C23B C24B 109.4(12) . .
N5B C23B C30B 110.8(12) . .
C24B C23B C30B 116.6(13) . .
N5B C23B H23B 106.5 . .
C24B C23B H23B 106.5 . .
C30B C23B H23B 106.5 . .
C29B C24B C25B 121(2) . .
C29B C24B C23B 117(2) . .
C25B C24B C23B 121.5(17) . .
C26B C25B C24B 121(3) . .
C26B C25B H25B 119.6 . .
C24B C25B H25B 119.6 . .
C25B C26B C27B 114(4) . .
C25B C26B H26B 123.2 . .
C27B C26B H26B 123.2 . .
C28B C27B C26B 126(3) . .
C28B C27B H27B 116.8 . .
C26B C27B H27B 116.8 . .
C27B C28B C29B 117(4) . .
C27B C28B H28B 121.4 . .
C29B C28B H28B 121.4 . .
C24B C29B C28B 121(4) . .
C24B C29B H29B 119.5 . .
C28B C29B H29B 119.5 . .
N6B C30B C31B 113.3(13) . .
N6B C30B C23B 106.2(16) . .
C31B C30B C23B 112.3(13) . .
N6B C30B H30B 108.3 . .
C31B C30B H30B 108.3 . .
C23B C30B H30B 108.3 . .
C32B C31B C36B 117.1(14) . .
C32B C31B C30B 120.7(15) . .
C36B C31B C30B 122.1(14) . .
C33B C32B C31B 123.4(16) . .
C33B C32B H32B 118.3 . .
C31B C32B H32B 118.3 . .
C32B C33B C34B 118.0(17) . .
C32B C33B H33B 121.0 . .
C34B C33B H33B 121.0 . .
C35B C34B C33B 118.6(16) . .
C35B C34B H34B 120.7 . .
C33B C34B H34B 120.7 . .
C34B C35B C36B 121.6(17) . .
C34B C35B H35B 119.2 . .
C36B C35B H35B 119.2 . .
C35B C36B C31B 121.3(15) . .
C35B C36B H36B 119.4 . .
C31B C36B H36B 119.4 . .
Cl2 C1S Cl1 114.7(10) . .
Cl2 C1S H1SA 108.6 . .
Cl1 C1S H1SA 108.6 . .
Cl2 C1S H1SB 108.6 . .
Cl1 C1S H1SB 108.6 . .
H1SA C1S H1SB 107.6 . .
Cl4 C2S Cl3 114.1(11) . .
Cl4 C2S H2SA 108.7 . .
Cl3 C2S H2SA 108.7 . .
Cl4 C2S H2SB 108.7 . .
Cl3 C2S H2SB 108.7 . .
H2SA C2S H2SB 107.6 . .
Cl6 C3S Cl5 114.1(11) . .
Cl6 C3S H3SA 108.7 . .
Cl5 C3S H3SA 108.7 . .
Cl6 C3S H3SB 108.7 . .
Cl5 C3S H3SB 108.7 . .
H3SA C3S H3SB 107.6 . .
Cl8 C4S Cl7 111.8(11) . .
Cl8 C4S H4S1 109.3 . .
Cl7 C4S H4S1 109.3 . .
Cl8 C4S H4S2 109.3 . .
Cl7 C4S H4S2 109.3 . .
H4S1 C4S H4S2 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1A C19A 2.095(15) .
Ag1A C1A 2.103(14) .
Ag1A I1A 3.2518(14) .
N1A C1A 1.32(2) .
N1A C2A 1.37(2) .
N1A C4A 1.45(2) .
N2A C1A 1.361(18) .
N2A C3A 1.385(19) .
N2A C5A 1.441(18) .
N3A C12A 1.476(19) .
N3A H3A1 0.8800 .
N3A H3A2 0.8800 .
N4A C19A 1.37(2) .
N4A C20A 1.40(2) .
N4A C22A 1.45(2) .
N5A C21A 1.37(2) .
N5A C19A 1.37(2) .
N5A C23A 1.45(2) .
N6A C30A 1.45(3) .
N6A H6A1 0.8800 .
N6A H6A2 0.8800 .
C2A C3A 1.34(3) .
C2A H2AA 0.9500 .
C3A H3AA 0.9500 .
C4A H4AA 0.9800 .
C4A H4AB 0.9800 .
C4A H4AC 0.9800 .
C5A C6A 1.49(2) .
C5A C12A 1.550(18) .
C5A H5AA 1.0000 .
C6A C11A 1.40(2) .
C6A C7A 1.44(2) .
C7A C8A 1.38(3) .
C7A H7AA 0.9500 .
C8A C9A 1.37(4) .
C8A H8AA 0.9500 .
C9A C10A 1.41(4) .
C9A H9AA 0.9500 .
C10A C11A 1.32(3) .
C10A H10A 0.9500 .
C11A H11A 0.9500 .
C12A C13A 1.50(2) .
C12A H12A 1.0000 .
C13A C18A 1.34(2) .
C13A C14A 1.42(2) .
C14A C15A 1.39(2) .
C14A H14A 0.9500 .
C15A C16A 1.37(2) .
C15A H15A 0.9500 .
C16A C17A 1.33(3) .
C16A H16A 0.9500 .
C17A C18A 1.39(3) .
C17A H17A 0.9500 .
C18A H18A 0.9500 .
C20A C21A 1.33(3) .
C20A H20A 0.9500 .
C21A H21A 0.9500 .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C23A C24A 1.52(2) .
C23A C30A 1.57(2) .
C23A H23A 1.0000 .
C24A C25A 1.37(2) .
C24A C29A 1.39(3) .
C25A C26A 1.42(3) .
C25A H25A 0.9500 .
C26A C27A 1.35(4) .
C26A H26A 0.9500 .
C27A C28A 1.36(4) .
C27A H27A 0.9500 .
C28A C29A 1.35(3) .
C28A H28A 0.9500 .
C29A H29A 0.9500 .
C30A C31A 1.51(3) .
C30A H30A 1.0000 .
C31A C36A 1.35(3) .
C31A C32A 1.38(3) .
C32A C33A 1.39(3) .
C32A H32A 0.9500 .
C33A C34A 1.29(3) .
C33A H33A 0.9500 .
C34A C35A 1.38(3) .
C34A H34A 0.9500 .
C35A C36A 1.36(3) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
Ag1B C19B 2.104(14) .
Ag1B C1B 2.105(15) .
Ag1B I1B 3.2158(14) .
N1B C2B 1.29(2) .
N1B C1B 1.37(2) .
N1B C4B 1.47(3) .
N2B C1B 1.35(2) .
N2B C3B 1.37(2) .
N2B C5B 1.480(19) .
N3B C12B 1.44(2) .
N3B H3B1 0.8800 .
N3B H3B2 0.8800 .
N4B C19B 1.337(19) .
N4B C20B 1.37(2) .
N4B C22B 1.461(19) .
N5B C19B 1.347(18) .
N5B C21B 1.383(19) .
N5B C23B 1.468(18) .
N6B C30B 1.48(2) .
N6B H6B1 0.8800 .
N6B H6B2 0.8800 .
C2B C3B 1.29(3) .
C2B H2BA 0.9500 .
C3B H3BA 0.9500 .
C4B H4BA 0.9800 .
C4B H4BB 0.9800 .
C4B H4BC 0.9800 .
C5B C6B 1.48(2) .
C5B C12B 1.52(2) .
C5B H5BA 1.0000 .
C6B C7B 1.40(3) .
C6B C11B 1.43(3) .
C7B C8B 1.38(3) .
C7B H7BA 0.9500 .
C8B C9B 1.42(4) .
C8B H8BA 0.9500 .
C9B C10B 1.35(4) .
C9B H9BA 0.9500 .
C10B C11B 1.43(3) .
C10B H10B 0.9500 .
C11B H11B 0.9500 .
C12B C13B 1.48(2) .
C12B H12B 1.0000 .
C13B C18B 1.40(3) .
C13B C14B 1.41(2) .
C14B C15B 1.39(3) .
C14B H14B 0.9500 .
C15B C16B 1.41(3) .
C15B H15B 0.9500 .
C16B C17B 1.41(3) .
C16B H16B 0.9500 .
C17B C18B 1.36(3) .
C17B H17B 0.9500 .
C18B H18B 0.9500 .
C20B C21B 1.36(2) .
C20B H20B 0.9500 .
C21B H21B 0.9500 .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23B C24B 1.50(2) .
C23B C30B 1.54(2) .
C23B H23B 1.0000 .
C24B C29B 1.37(3) .
C24B C25B 1.40(3) .
C25B C26B 1.40(3) .
C25B H25B 0.9500 .
C26B C27B 1.46(6) .
C26B H26B 0.9500 .
C27B C28B 1.33(7) .
C27B H27B 0.9500 .
C28B C29B 1.39(5) .
C28B H28B 0.9500 .
C29B H29B 0.9500 .
C30B C31B 1.50(2) .
C30B H30B 1.0000 .
C31B C32B 1.37(2) .
C31B C36B 1.39(2) .
C32B C33B 1.37(2) .
C32B H32B 0.9500 .
C33B C34B 1.45(3) .
C33B H33B 0.9500 .
C34B C35B 1.34(3) .
C34B H34B 0.9500 .
C35B C36B 1.38(2) .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
Cl1 C1S 1.739(12) .
Cl2 C1S 1.691(12) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
Cl3 C2S 1.735(11) .
Cl4 C2S 1.693(11) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
Cl5 C3S 1.740(13) .
Cl6 C3S 1.691(13) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
Cl7 C4S 1.740(13) .
Cl8 C4S 1.692(13) .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
