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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/54/4105426.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_4105426
loop_
_publ_author_name
'Lei-lei Tian'
'Chun Wang'
'Sandipan Dawn'
'Mark D. Smith'
'Jeanette A. Krause'
'Linda S. Shimizu'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       shimizul@mail.chem.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Linda S. Shimizu'
_publ_contact_author_phone       '1 803 777 2066'
_publ_section_title
;
 Macrocycles with Switchable exo/endo Metal Binding Sites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17620
_journal_page_last               17629
_journal_paper_doi               10.1021/ja906474z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C38 H46 N10 O2, 3.7(C H2 Cl2), 0.3(C H4 O)'
_chemical_formula_sum            'C42 H54.6 Cl7.4 N10 O2.3'
_chemical_formula_weight         998.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.5610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8857(5)
_cell_length_b                   15.0339(7)
_cell_length_c                   13.5999(6)
_cell_measurement_reflns_used    8150
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.363
_cell_measurement_theta_min      2.482
_cell_volume                     2380.84(18)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35275
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       plate
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4202
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0587P)²+1.7647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                3700
_reflns_number_total             4202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906474z_si_001_3.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C42 H54.60 Cl7.40 N10 O2.30'
_cod_database_code               4105426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.74808(17) 0.45023(14) 0.22617(14) 0.0322(4) Uani 1 1 d . . .
C2 C 0.65720(19) 0.55978(15) 0.09909(15) 0.0367(5) Uani 1 1 d . A .
H2A H 0.5803 0.5710 0.1141 0.044 Uiso 1 1 calc R . .
H2B H 0.6835 0.6153 0.0717 0.044 Uiso 1 1 calc R . .
C3 C 0.61428(18) 0.41028(15) 0.06799(15) 0.0362(5) Uani 1 1 d . A .
H3A H 0.6140 0.3609 0.0198 0.043 Uiso 1 1 calc R . .
H3B H 0.5350 0.4174 0.0791 0.043 Uiso 1 1 calc R . .
C4 C 0.67842(19) 0.29804(14) 0.20529(16) 0.0355(5) Uani 1 1 d . . .
H4A H 0.7550 0.2754 0.2379 0.043 Uiso 1 1 calc R . .
H4B H 0.6459 0.2568 0.1501 0.043 Uiso 1 1 calc R . .
C5 C 0.60110(19) 0.30023(13) 0.28116(15) 0.0334(5) Uani 1 1 d . . .
C6 C 0.64850(19) 0.30757(15) 0.38296(16) 0.0375(5) Uani 1 1 d . . .
H6 H 0.7297 0.3044 0.4027 0.045 Uiso 1 1 calc R . .
C7 C 0.47296(18) 0.32126(13) 0.42701(15) 0.0326(4) Uani 1 1 d . . .
C8 C 0.41731(19) 0.31001(14) 0.32773(16) 0.0363(5) Uani 1 1 d . . .
H8 H 0.3358 0.3093 0.3102 0.044 Uiso 1 1 calc R . .
C9 C 0.48249(19) 0.29981(14) 0.25469(16) 0.0357(5) Uani 1 1 d . . .
H9 H 0.4457 0.2925 0.1864 0.043 Uiso 1 1 calc R . .
C10 C 0.40992(17) 0.34042(14) 0.50849(15) 0.0316(4) Uani 1 1 d . . .
C11 C 0.24973(18) 0.32220(14) 0.57600(15) 0.0337(5) Uani 1 1 d . . .
H11 H 0.1767 0.2954 0.5726 0.040 Uiso 1 1 calc R . .
C12 C 0.28996(17) 0.37787(14) 0.65687(15) 0.0320(4) Uani 1 1 d . . .
C13 C 0.39663(18) 0.41676(15) 0.65998(16) 0.0368(5) Uani 1 1 d . . .
H13 H 0.4275 0.4567 0.7126 0.044 Uiso 1 1 calc R . .
C14 C 0.45768(18) 0.39718(15) 0.58649(16) 0.0366(5) Uani 1 1 d . . .
H14 H 0.5316 0.4222 0.5891 0.044 Uiso 1 1 calc R . .
C15 C 0.21848(19) 0.39399(15) 0.73615(16) 0.0373(5) Uani 1 1 d . . .
H15A H 0.1393 0.4097 0.7021 0.045 Uiso 1 1 calc R . .
H15B H 0.2144 0.3380 0.7735 0.045 Uiso 1 1 calc R . .
C16A C 0.74166(19) 0.48326(14) -0.03446(16) 0.0360(5) Uani 0.782(6) 1 d PD A 1
C17A C 0.8477(3) 0.4311(3) 0.0197(3) 0.0536(11) Uani 0.782(6) 1 d PD A 1
H17A H 0.8804 0.4606 0.0833 0.080 Uiso 0.782(6) 1 calc PR A 1
H17B H 0.9052 0.4292 -0.0228 0.080 Uiso 0.782(6) 1 calc PR A 1
H17C H 0.8249 0.3703 0.0331 0.080 Uiso 0.782(6) 1 calc PR A 1
C18A C 0.7813(3) 0.5763(2) -0.0575(3) 0.0525(11) Uani 0.782(6) 1 d PD A 1
H18A H 0.7144 0.6126 -0.0867 0.079 Uiso 0.782(6) 1 calc PR A 1
H18B H 0.8328 0.5719 -0.1052 0.079 Uiso 0.782(6) 1 calc PR A 1
H18C H 0.8221 0.6041 0.0047 0.079 Uiso 0.782(6) 1 calc PR A 1
C19A C 0.6901(3) 0.4389(3) -0.1335(2) 0.0561(11) Uani 0.782(6) 1 d PD A 1
H19A H 0.6565 0.3816 -0.1205 0.084 Uiso 0.782(6) 1 calc PR A 1
H19B H 0.7503 0.4293 -0.1721 0.084 Uiso 0.782(6) 1 calc PR A 1
H19C H 0.6302 0.4773 -0.1717 0.084 Uiso 0.782(6) 1 calc PR A 1
C16B C 0.74166(19) 0.48326(14) -0.03446(16) 0.0360(5) Uani 0.218(6) 1 d PD A 2
C17B C 0.8631(7) 0.4853(10) 0.0246(8) 0.046(3) Uiso 0.218(6) 1 d PD A 2
H17D H 0.8785 0.5432 0.0575 0.069 Uiso 0.218(6) 1 calc PR A 2
H17E H 0.9164 0.4756 -0.0208 0.069 Uiso 0.218(6) 1 calc PR A 2
H17F H 0.8734 0.4382 0.0755 0.069 Uiso 0.218(6) 1 calc PR A 2
C18B C 0.7167(11) 0.5607(7) -0.1098(8) 0.045(3) Uiso 0.218(6) 1 d PD A 2
H18D H 0.7235 0.6172 -0.0732 0.068 Uiso 0.218(6) 1 calc PR A 2
H18E H 0.6387 0.5547 -0.1496 0.068 Uiso 0.218(6) 1 calc PR A 2
H18F H 0.7720 0.5594 -0.1544 0.068 Uiso 0.218(6) 1 calc PR A 2
C19B C 0.7186(9) 0.3972(6) -0.0962(9) 0.036(3) Uiso 0.218(6) 1 d PD A 2
H19D H 0.7605 0.3990 -0.1514 0.054 Uiso 0.218(6) 1 calc PR A 2
H19E H 0.6362 0.3918 -0.1236 0.054 Uiso 0.218(6) 1 calc PR A 2
H19F H 0.7446 0.3460 -0.0530 0.054 Uiso 0.218(6) 1 calc PR A 2
N1 N 0.73758(15) 0.53618(12) 0.19259(12) 0.0337(4) Uani 1 1 d . . .
N2 N 0.69062(15) 0.38688(11) 0.16387(12) 0.0331(4) Uani 1 1 d . . .
N3 N 0.64860(14) 0.49086(11) 0.02510(12) 0.0316(4) Uani 1 1 d . . .
N4 N 0.58824(15) 0.31870(13) 0.45495(13) 0.0368(4) Uani 1 1 d . . .
N5 N 0.30583(15) 0.30337(12) 0.50242(13) 0.0349(4) Uani 1 1 d . . .
O1 O 0.80807(13) 0.43107(10) 0.30875(10) 0.0392(4) Uani 1 1 d . . .
C1S C 0.0346(3) 0.3144(2) 0.3383(3) 0.0510(8) Uani 0.90 1 d P B 3
H1SA H 0.1096 0.3290 0.3818 0.061 Uiso 0.90 1 calc PR B 3
H1SB H -0.0215 0.3602 0.3492 0.061 Uiso 0.90 1 calc PR B 3
Cl1S Cl -0.01102(9) 0.20990(8) 0.37144(11) 0.0758(3) Uani 0.90 1 d P B 3
Cl1T Cl 0.04809(9) 0.31589(7) 0.21168(7) 0.0702(3) Uani 0.90 1 d P B 3
C2S C 0.017(5) 0.299(4) 0.283(5) 0.0510(8) Uani 0.05 1 d P C 4
H2SA H -0.0165 0.3591 0.2817 0.061 Uiso 0.05 1 calc PR C 4
H2SB H 0.1012 0.3077 0.3041 0.061 Uiso 0.05 1 calc PR C 4
Cl2S Cl -0.0292(11) 0.2389(8) 0.4109(9) 0.036(3) Uiso 0.05 1 d P C 4
Cl2T Cl 0.0027(13) 0.2760(11) 0.1813(11) 0.053(3) Uiso 0.05 1 d P C 4
C3S C 0.017(5) 0.272(4) 0.335(5) 0.0510(8) Uani 0.05 1 d P D 5
H3SA H 0.0768 0.2663 0.3966 0.061 Uiso 0.05 1 calc PR D 5
H3SB H -0.0441 0.3083 0.3549 0.061 Uiso 0.05 1 calc PR D 5
Cl3S Cl 0.0882(17) 0.3588(14) 0.2568(15) 0.077(5) Uiso 0.05 1 d P D 5
Cl3T Cl -0.0360(12) 0.1799(10) 0.3236(11) 0.044(3) Uiso 0.05 1 d P D 5
C4S C 0.1640(5) 0.5408(4) 0.4600(3) 0.0771(18) Uani 0.75 1 d PD E 6
H4SA H 0.2251 0.5501 0.5202 0.093 Uiso 0.75 1 calc PR E 6
H4SB H 0.1117 0.4943 0.4763 0.093 Uiso 0.75 1 calc PR E 6
Cl4S Cl 0.22581(11) 0.50342(7) 0.36284(8) 0.0645(3) Uani 0.75 1 d PD E 6
Cl4T Cl 0.08674(10) 0.63985(10) 0.43260(9) 0.0921(4) Uani 0.75 1 d PD E 6
C5S C 0.1672(19) 0.560(4) 0.438(3) 0.0771(18) Uani 0.10 1 d PD F 7
H5SA H 0.2206 0.5386 0.4989 0.093 Uiso 0.10 1 calc PR F 7
H5SB H 0.1847 0.6223 0.4243 0.093 Uiso 0.10 1 calc PR F 7
Cl5S Cl 0.0251(9) 0.5453(7) 0.4465(8) 0.092(2) Uiso 0.10 1 d PD . 7
Cl5T Cl 0.1699(10) 0.4909(8) 0.3344(9) 0.092(2) Uiso 0.10 1 d PD F 7
C6S C 0.130(3) 0.557(3) 0.415(2) 0.100(5) Uiso 0.15 1 d PD G 8
O1S O 0.0770(19) 0.5204(14) 0.4953(15) 0.100(5) Uiso 0.15 1 d PD G 8
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 N2 121.81(19) . .
O1 C1 N1 121.35(19) . .
N2 C1 N1 116.84(17) . .
N3 C2 N1 112.00(17) . .
N3 C2 H2A 109.2 . .
N1 C2 H2A 109.2 . .
N3 C2 H2B 109.2 . .
N1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
N3 C3 N2 112.66(17) . .
N3 C3 H3A 109.1 . .
N2 C3 H3A 109.1 . .
N3 C3 H3B 109.1 . .
N2 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
N2 C4 C5 111.22(16) . .
N2 C4 H4A 109.4 . .
C5 C4 H4A 109.4 . .
N2 C4 H4B 109.4 . .
C5 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C9 C5 C6 116.61(19) . .
C9 C5 C4 123.29(19) . .
C6 C5 C4 120.02(19) . .
N4 C6 C5 124.8(2) . .
N4 C6 H6 117.6 . .
C5 C6 H6 117.6 . .
N4 C7 C8 121.99(19) . .
N4 C7 C10 115.59(17) . .
C8 C7 C10 122.38(19) . .
C9 C8 C7 119.0(2) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C5 C9 C8 120.00(19) . .
C5 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
N5 C10 C14 122.08(18) . .
N5 C10 C7 118.01(18) . .
C14 C10 C7 119.89(18) . .
N5 C11 C12 125.12(19) . .
N5 C11 H11 117.4 . .
C12 C11 H11 117.4 . .
C11 C12 C13 116.43(19) . .
C11 C12 C15 120.35(18) . .
C13 C12 C15 123.22(19) . .
C14 C13 C12 119.84(19) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C10 119.34(19) . .
C13 C14 H14 120.3 . .
C10 C14 H14 120.3 . .
N1 C15 C12 114.27(17) 3_666 .
N1 C15 H15A 108.7 3_666 .
C12 C15 H15A 108.7 . .
N1 C15 H15B 108.7 3_666 .
C12 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
N3 C16A C19A 107.6(2) . .
N3 C16A C18A 109.37(19) . .
C19A C16A C18A 107.8(2) . .
N3 C16A C17A 113.66(18) . .
C19A C16A C17A 110.3(3) . .
C18A C16A C17A 107.9(3) . .
H17D C17B H17E 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
H18D C18B H18E 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
H19D C19B H19E 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
C1 N1 C15 117.60(17) . 3_666
C1 N1 C2 121.06(17) . .
C15 N1 C2 119.08(17) 3_666 .
C1 N2 C4 118.21(16) . .
C1 N2 C3 121.73(17) . .
C4 N2 C3 117.77(17) . .
C2 N3 C3 108.07(16) . .
C2 N3 C16A 118.51(17) . .
C3 N3 C16A 117.02(16) . .
C6 N4 C7 117.50(18) . .
C11 N5 C10 117.16(18) . .
Cl1S C1S Cl1T 110.9(2) . .
Cl1S C1S H1SA 109.5 . .
Cl1T C1S H1SA 109.5 . .
Cl1S C1S H1SB 109.5 . .
Cl1T C1S H1SB 109.5 . .
H1SA C1S H1SB 108.1 . .
Cl2T C2S Cl2S 135(4) . .
Cl2T C2S H2SA 103.5 . .
Cl2S C2S H2SA 103.5 . .
Cl2T C2S H2SB 103.5 . .
Cl2S C2S H2SB 103.5 . .
H2SA C2S H2SB 105.3 . .
Cl3T C3S Cl3S 140(5) . .
Cl3T C3S H3SA 102.1 . .
Cl3S C3S H3SA 102.1 . .
Cl3T C3S H3SB 102.1 . .
Cl3S C3S H3SB 102.1 . .
H3SA C3S H3SB 104.8 . .
Cl4S C4S Cl4T 113.5(3) . .
Cl4S C4S H4SA 108.9 . .
Cl4T C4S H4SA 108.9 . .
Cl4S C4S H4SB 108.9 . .
Cl4T C4S H4SB 108.9 . .
H4SA C4S H4SB 107.7 . .
Cl5S C5S Cl5T 99.0(7) . .
Cl5S C5S H5SA 112.0 . .
Cl5T C5S H5SA 112.0 . .
Cl5S C5S H5SB 112.0 . .
Cl5T C5S H5SB 112.0 . .
H5SA C5S H5SB 109.7 . .
C5S Cl5S Cl5S 122(2) . 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.238(2) .
C1 N2 1.364(3) .
C1 N1 1.368(3) .
C2 N3 1.434(3) .
C2 N1 1.473(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N3 1.439(3) .
C3 N2 1.474(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N2 1.468(3) .
C4 C5 1.513(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C9 1.383(3) .
C5 C6 1.390(3) .
C6 N4 1.334(3) .
C6 H6 0.9500 .
C7 N4 1.347(3) .
C7 C8 1.390(3) .
C7 C10 1.485(3) .
C8 C9 1.385(3) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 N5 1.344(3) .
C10 C14 1.391(3) .
C11 N5 1.339(3) .
C11 C12 1.389(3) .
C11 H11 0.9500 .
C12 C13 1.389(3) .
C12 C15 1.520(3) .
C13 C14 1.379(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 N1 1.453(3) 3_666
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16A N3 1.501(3) .
C16A C19A 1.517(4) .
C16A C18A 1.528(4) .
C16A C17A 1.541(4) .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19B H19D 0.9800 .
C19B H19E 0.9800 .
C19B H19F 0.9800 .
N1 C15 1.453(3) 3_666
C1S Cl1S 1.751(3) .
C1S Cl1T 1.762(4) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S Cl2T 1.40(7) .
C2S Cl2S 2.12(6) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S Cl3T 1.52(7) .
C3S Cl3S 1.97(7) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S Cl4S 1.729(5) .
C4S Cl4T 1.750(6) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C5S Cl5S 1.730(8) .
C5S Cl5T 1.751(9) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
Cl5S Cl5S 2.16(2) 3_566
C6S O1S 1.47(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N2 C4 C5 C9 81.1(2) .
N2 C4 C5 C6 -95.5(2) .
C9 C5 C6 N4 -3.6(3) .
C4 C5 C6 N4 173.2(2) .
N4 C7 C8 C9 -2.9(3) .
C10 C7 C8 C9 174.58(19) .
C6 C5 C9 C8 2.5(3) .
C4 C5 C9 C8 -174.17(19) .
C7 C8 C9 C5 0.5(3) .
N4 C7 C10 N5 -147.86(19) .
C8 C7 C10 N5 34.5(3) .
N4 C7 C10 C14 33.8(3) .
C8 C7 C10 C14 -143.8(2) .
N5 C11 C12 C13 0.4(3) .
N5 C11 C12 C15 -179.8(2) .
C11 C12 C13 C14 -1.8(3) .
C15 C12 C13 C14 178.4(2) .
C12 C13 C14 C10 1.8(3) .
N5 C10 C14 C13 -0.3(3) .
C7 C10 C14 C13 177.89(19) .
C11 C12 C15 N1 -170.91(19) 3_666
C13 C12 C15 N1 8.9(3) 3_666
O1 C1 N1 C15 -11.0(3) 3_666
N2 C1 N1 C15 169.78(17) 3_666
O1 C1 N1 C2 -173.81(18) .
N2 C1 N1 C2 7.0(3) .
N3 C2 N1 C1 -34.7(3) .
N3 C2 N1 C15 162.74(17) 3_666
O1 C1 N2 C4 14.3(3) .
N1 C1 N2 C4 -166.57(17) .
O1 C1 N2 C3 176.65(18) .
N1 C1 N2 C3 -4.2(3) .
C5 C4 N2 C1 67.6(2) .
C5 C4 N2 C3 -95.5(2) .
N3 C3 N2 C1 29.0(3) .
N3 C3 N2 C4 -168.48(17) .
N1 C2 N3 C3 56.9(2) .
N1 C2 N3 C16A -79.3(2) .
N2 C3 N3 C2 -54.2(2) .
N2 C3 N3 C16A 82.6(2) .
C19A C16A N3 C2 -154.4(2) .
C18A C16A N3 C2 -37.5(3) .
C17A C16A N3 C2 83.2(3) .
C19A C16A N3 C3 73.3(3) .
C18A C16A N3 C3 -169.8(2) .
C17A C16A N3 C3 -49.1(3) .
C5 C6 N4 C7 1.4(3) .
C8 C7 N4 C6 2.0(3) .
C10 C7 N4 C6 -175.65(19) .
C12 C11 N5 C10 1.0(3) .
C14 C10 N5 C11 -1.0(3) .
C7 C10 N5 C11 -179.28(18) .
