#------------------------------------------------------------------------------
#$Date: 2022-09-14 21:32:59 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/17/4021727.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_4021727
loop_
_publ_author_name
'Zhi-Guo Wang'
'Bao-Han Zhou'
'Yun-Feng Chen'
'Guo-Dong Yin'
'Yi-Tao Li'
'An-Xin Wu'
'Lyle Isaacs'
_publ_section_title
;
 Substituent Effects Control the Self-Association of Molecular Clips
 in the Crystalline State
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4502
_journal_page_last               4508
_journal_paper_doi               10.1021/jo0603375
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C31 H34 Cl N4 O10'
_chemical_formula_sum            'C31 H34 Cl N4 O10'
_chemical_formula_weight         658.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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           SHELXL-97
_cell_angle_alpha                98.861(2)
_cell_angle_beta                 93.896(2)
_cell_angle_gamma                102.489(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8669(13)
_cell_length_b                   10.4332(13)
_cell_length_c                   15.6359(19)
_cell_measurement_reflns_used    1746
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.38
_cell_volume                     1544.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7824
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5355
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1239P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                3566
_reflns_number_total             5355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0603375si20060217_102449.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4021727
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3024(4) -0.2417(4) 0.1019(3) 0.0776(12) Uani 1 1 d . . .
H1A H -0.3251 -0.1730 0.0732 0.116 Uiso 1 1 calc R . .
H1B H -0.3661 -0.2603 0.1446 0.116 Uiso 1 1 calc R . .
H1C H -0.3096 -0.3209 0.0599 0.116 Uiso 1 1 calc R . .
C2 C 0.2642(4) -0.1190(5) -0.1417(2) 0.0732(12) Uani 1 1 d . . .
H2A H 0.2138 -0.2100 -0.1595 0.110 Uiso 1 1 calc R . .
H2B H 0.3540 -0.1071 -0.1633 0.110 Uiso 1 1 calc R . .
H2C H 0.2128 -0.0613 -0.1646 0.110 Uiso 1 1 calc R . .
C3 C -0.0581(3) -0.1691(3) 0.0914(2) 0.0488(8) Uani 1 1 d . . .
C4 C -0.0793(4) -0.1932(3) 0.0015(2) 0.0547(9) Uani 1 1 d . . .
H4 H -0.1689 -0.2280 -0.0265 0.066 Uiso 1 1 calc R . .
C5 C 0.0324(4) -0.1658(3) -0.0469(2) 0.0532(9) Uani 1 1 d . . .
H5 H 0.0175 -0.1824 -0.1073 0.064 Uiso 1 1 calc R . .
C6 C 0.1653(3) -0.1141(3) -0.0060(2) 0.0441(8) Uani 1 1 d . . .
C7 C 0.1887(3) -0.0875(3) 0.08492(19) 0.0415(7) Uani 1 1 d . . .
C8 C 0.0767(3) -0.1164(3) 0.1342(2) 0.0433(8) Uani 1 1 d . . .
C9 C 0.0986(3) -0.1003(3) 0.2327(2) 0.0472(8) Uani 1 1 d . . .
H9A H 0.0086 -0.1275 0.2540 0.057 Uiso 1 1 calc R . .
H9B H 0.1552 -0.1606 0.2477 0.057 Uiso 1 1 calc R . .
C10 C 0.3369(3) -0.0341(3) 0.12800(19) 0.0448(8) Uani 1 1 d . . .
H10A H 0.3643 -0.1024 0.1563 0.054 Uiso 1 1 calc R . .
H10B H 0.3985 -0.0171 0.0832 0.054 Uiso 1 1 calc R . .
C11 C 0.3927(3) 0.2110(3) 0.17082(19) 0.0379(7) Uani 1 1 d . . .
C12 C 0.0924(3) 0.1309(3) 0.29617(18) 0.0420(7) Uani 1 1 d . . .
C13 C 0.3123(3) 0.0876(3) 0.27739(18) 0.0385(7) Uani 1 1 d . . .
C14 C 0.3962(3) 0.0205(3) 0.3365(2) 0.0451(8) Uani 1 1 d . . .
C15 C 0.5980(4) -0.0672(5) 0.3533(3) 0.0773(12) Uani 1 1 d . . .
H15A H 0.5974 -0.0363 0.4150 0.093 Uiso 1 1 calc R . .
H15B H 0.6931 -0.0420 0.3389 0.093 Uiso 1 1 calc R . .
C16 C 0.5490(6) -0.2127(5) 0.3338(3) 0.115(2) Uani 1 1 d . . .
H16A H 0.4602 -0.2382 0.3555 0.172 Uiso 1 1 calc R . .
H16B H 0.6152 -0.2529 0.3612 0.172 Uiso 1 1 calc R . .
H16C H 0.5396 -0.2421 0.2720 0.172 Uiso 1 1 calc R . .
C17 C 0.3276(3) 0.2411(3) 0.31225(18) 0.0370(7) Uani 1 1 d . . .
C18 C 0.4184(3) 0.2937(3) 0.4004(2) 0.0463(8) Uani 1 1 d . . .
C19 C 0.6461(4) 0.3274(6) 0.4706(3) 0.0964(16) Uani 1 1 d . . .
H19A H 0.6446 0.4163 0.4995 0.116 Uiso 1 1 calc R . .
H19B H 0.6150 0.2659 0.5097 0.116 Uiso 1 1 calc R . .
C20 C 0.7805(5) 0.3237(8) 0.4546(4) 0.143(3) Uani 1 1 d . . .
H20A H 0.7789 0.2580 0.4040 0.215 Uiso 1 1 calc R . .
H20B H 0.8278 0.3010 0.5038 0.215 Uiso 1 1 calc R . .
H20C H 0.8288 0.4096 0.4447 0.215 Uiso 1 1 calc R . .
C21 C 0.3947(3) 0.4415(3) 0.2389(2) 0.0429(7) Uani 1 1 d . . .
H21A H 0.4619 0.4701 0.1992 0.051 Uiso 1 1 calc R . .
H21B H 0.4284 0.4945 0.2959 0.051 Uiso 1 1 calc R . .
C22 C 0.1439(3) 0.3776(3) 0.3345(2) 0.0474(8) Uani 1 1 d . . .
H22A H 0.2085 0.4384 0.3801 0.057 Uiso 1 1 calc R . .
H22B H 0.0521 0.3630 0.3550 0.057 Uiso 1 1 calc R . .
C23 C 0.1393(3) 0.4431(3) 0.25487(19) 0.0419(7) Uani 1 1 d . . .
C24 C 0.2566(3) 0.4713(3) 0.2092(2) 0.0427(7) Uani 1 1 d . . .
C25 C 0.2482(3) 0.5320(3) 0.1350(2) 0.0461(8) Uani 1 1 d . . .
C26 C 0.1255(3) 0.5647(3) 0.1094(2) 0.0515(9) Uani 1 1 d . . .
H26 H 0.1203 0.6050 0.0606 0.062 Uiso 1 1 calc R . .
C27 C 0.0108(3) 0.5390(3) 0.1544(2) 0.0534(9) Uani 1 1 d . . .
H27 H -0.0709 0.5622 0.1361 0.064 Uiso 1 1 calc R . .
C28 C 0.0167(3) 0.4783(3) 0.2274(2) 0.0479(8) Uani 1 1 d . . .
C29 C -0.2180(4) 0.4911(6) 0.2516(3) 0.0923(15) Uani 1 1 d . . .
H29A H -0.1971 0.5857 0.2531 0.138 Uiso 1 1 calc R . .
H29B H -0.2854 0.4683 0.2915 0.138 Uiso 1 1 calc R . .
H29C H -0.2553 0.4461 0.1938 0.138 Uiso 1 1 calc R . .
C30 C 0.3598(4) 0.6094(4) 0.0160(2) 0.0622(10) Uani 1 1 d . . .
H30A H 0.2831 0.5549 -0.0237 0.093 Uiso 1 1 calc R . .
H30B H 0.4452 0.6109 -0.0102 0.093 Uiso 1 1 calc R . .
H30C H 0.3464 0.6985 0.0290 0.093 Uiso 1 1 calc R . .
N1 N 0.3573(2) 0.0871(2) 0.19181(15) 0.0388(6) Uani 1 1 d . . .
N2 N 0.1650(2) 0.0336(2) 0.27808(16) 0.0394(6) Uani 1 1 d . . .
N3 N 0.3904(2) 0.3031(2) 0.24369(15) 0.0399(6) Uani 1 1 d . . .
N4 N 0.1860(2) 0.2505(2) 0.32031(16) 0.0405(6) Uani 1 1 d . . .
O1 O -0.1634(2) -0.1983(2) 0.14379(16) 0.0625(7) Uani 1 1 d . . .
O2 O 0.2817(2) -0.0872(2) -0.04947(14) 0.0574(6) Uani 1 1 d . . .
O3 O 0.4253(2) 0.2380(2) 0.10109(14) 0.0520(6) Uani 1 1 d . . .
O4 O -0.0345(2) 0.1136(2) 0.29409(15) 0.0562(6) Uani 1 1 d . . .
O5 O 0.3621(3) 0.0002(3) 0.40567(17) 0.0749(8) Uani 1 1 d . . .
O6 O 0.5084(2) -0.0047(2) 0.30347(14) 0.0564(6) Uani 1 1 d . . .
O7 O 0.3735(3) 0.3289(4) 0.46643(17) 0.0869(10) Uani 1 1 d . . .
O8 O 0.5499(2) 0.2926(3) 0.39159(15) 0.0601(7) Uani 1 1 d . . .
O9 O -0.0931(2) 0.4510(3) 0.27617(17) 0.0663(7) Uani 1 1 d . . .
O10 O 0.3667(2) 0.5564(2) 0.09325(16) 0.0602(7) Uani 1 1 d . . .
Cl1 Cl 0.0624(3) 0.2026(3) 0.56897(16) 0.1637(12) Uani 0.891(4) 1 d PD A 1
C31 C 0.0651(19) 0.0429(12) 0.5206(10) 0.40(2) Uani 0.891(4) 1 d PD . 1
Cl1' Cl -0.037(5) 0.052(4) 0.506(2) 0.1637(12) Uani 0.109(4) 1 d PD . 2
C31' C 0.123(8) 0.03(2) 0.478(7) 0.40(2) Uani 0.109(4) 1 d PD . 2
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 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O2 C2 H2A 109.5 . .
O2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
O2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O1 C3 C4 123.4(3) . .
O1 C3 C8 116.3(3) . .
C4 C3 C8 120.3(3) . .
C5 C4 C3 120.2(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C6 C5 C4 120.4(3) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
O2 C6 C5 123.8(3) . .
O2 C6 C7 115.9(3) . .
C5 C6 C7 120.3(3) . .
C8 C7 C6 119.6(3) . .
C8 C7 C10 121.3(3) . .
C6 C7 C10 119.1(3) . .
C7 C8 C3 119.3(3) . .
C7 C8 C9 121.4(3) . .
C3 C8 C9 119.2(3) . .
N2 C9 C8 115.5(2) . .
N2 C9 H9A 108.4 . .
C8 C9 H9A 108.4 . .
N2 C9 H9B 108.4 . .
C8 C9 H9B 108.4 . .
H9A C9 H9B 107.5 . .
N1 C10 C7 114.7(3) . .
N1 C10 H10A 108.6 . .
C7 C10 H10A 108.6 . .
N1 C10 H10B 108.6 . .
C7 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
O3 C11 N1 126.7(3) . .
O3 C11 N3 125.0(3) . .
N1 C11 N3 108.3(2) . .
O4 C12 N4 125.5(3) . .
O4 C12 N2 126.0(3) . .
N4 C12 N2 108.4(3) . .
N1 C13 N2 114.3(2) . .
N1 C13 C14 113.8(2) . .
N2 C13 C14 109.6(2) . .
N1 C13 C17 102.6(2) . .
N2 C13 C17 102.5(2) . .
C14 C13 C17 113.4(2) . .
O5 C14 O6 125.7(3) . .
O5 C14 C13 121.7(3) . .
O6 C14 C13 112.6(3) . .
O6 C15 C16 110.3(4) . .
O6 C15 H15A 109.6 . .
C16 C15 H15A 109.6 . .
O6 C15 H15B 109.6 . .
C16 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N4 C17 N3 114.5(2) . .
N4 C17 C18 110.8(2) . .
N3 C17 C18 111.2(2) . .
N4 C17 C13 102.9(2) . .
N3 C17 C13 102.8(2) . .
C18 C17 C13 114.2(2) . .
O7 C18 O8 125.7(3) . .
O7 C18 C17 123.8(3) . .
O8 C18 C17 110.6(3) . .
C20 C19 O8 112.5(4) . .
C20 C19 H19A 109.1 . .
O8 C19 H19A 109.1 . .
C20 C19 H19B 109.1 . .
O8 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N3 C21 C24 115.6(2) . .
N3 C21 H21A 108.4 . .
C24 C21 H21A 108.4 . .
N3 C21 H21B 108.4 . .
C24 C21 H21B 108.4 . .
H21A C21 H21B 107.4 . .
N4 C22 C23 114.5(3) . .
N4 C22 H22A 108.6 . .
C23 C22 H22A 108.6 . .
N4 C22 H22B 108.6 . .
C23 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
C28 C23 C24 119.5(3) . .
C28 C23 C22 119.3(3) . .
C24 C23 C22 121.2(3) . .
C23 C24 C25 119.5(3) . .
C23 C24 C21 121.7(3) . .
C25 C24 C21 118.8(3) . .
O10 C25 C26 124.1(3) . .
O10 C25 C24 116.5(3) . .
C26 C25 C24 119.5(3) . .
C27 C26 C25 121.4(3) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C26 C27 C28 120.1(3) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
O9 C28 C27 123.4(3) . .
O9 C28 C23 116.6(3) . .
C27 C28 C23 120.0(3) . .
O9 C29 H29A 109.5 . .
O9 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O9 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O10 C30 H30A 109.5 . .
O10 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O10 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C11 N1 C13 113.2(2) . .
C11 N1 C10 122.8(2) . .
C13 N1 C10 122.6(2) . .
C12 N2 C13 112.5(2) . .
C12 N2 C9 122.5(2) . .
C13 N2 C9 121.1(2) . .
C11 N3 C17 112.0(2) . .
C11 N3 C21 121.8(2) . .
C17 N3 C21 121.5(2) . .
C12 N4 C17 113.0(3) . .
C12 N4 C22 122.8(3) . .
C17 N4 C22 123.0(2) . .
C3 O1 C1 117.0(3) . .
C6 O2 C2 117.9(3) . .
C14 O6 C15 118.2(3) . .
C18 O8 C19 116.9(3) . .
C28 O9 C29 117.8(3) . .
C25 O10 C30 118.1(3) . .
C31 C31 Cl1 117.5(15) 2_556 .
C31' Cl1' Cl1' 85(8) 2_556 2_556
C31' Cl1' C31' 125(5) 2_556 .
Cl1' Cl1' C31' 40(6) 2_556 .
Cl1' C31' Cl1' 55(5) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.425(4) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 O2 1.418(4) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 O1 1.378(4) .
C3 C4 1.382(5) .
C3 C8 1.402(4) .
C4 C5 1.382(5) .
C4 H4 0.9300 .
C5 C6 1.376(4) .
C5 H5 0.9300 .
C6 O2 1.373(4) .
C6 C7 1.400(4) .
C7 C8 1.396(4) .
C7 C10 1.517(4) .
C8 C9 1.520(4) .
C9 N2 1.456(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N1 1.453(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O3 1.214(3) .
C11 N1 1.361(4) .
C11 N3 1.377(4) .
C12 O4 1.223(3) .
C12 N4 1.364(4) .
C12 N2 1.370(4) .
C13 N1 1.438(4) .
C13 N2 1.442(3) .
C13 C14 1.542(4) .
C13 C17 1.581(4) .
C14 O5 1.190(4) .
C14 O6 1.313(4) .
C15 O6 1.458(4) .
C15 C16 1.466(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N4 1.434(4) .
C17 N3 1.443(4) .
C17 C18 1.547(4) .
C18 O7 1.188(4) .
C18 O8 1.316(4) .
C19 C20 1.374(6) .
C19 O8 1.454(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 N3 1.449(4) .
C21 C24 1.520(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N4 1.462(4) .
C22 C23 1.513(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C28 1.398(4) .
C23 C24 1.402(4) .
C24 C25 1.411(4) .
C25 O10 1.373(4) .
C25 C26 1.377(4) .
C26 C27 1.372(5) .
C26 H26 0.9300 .
C27 C28 1.392(5) .
C27 H27 0.9300 .
C28 O9 1.372(4) .
C29 O9 1.431(4) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 O10 1.408(4) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
Cl1 C31 1.727(10) .
C31 C31 1.44(4) 2_556
Cl1' C31' 1.11(16) 2_556
Cl1' Cl1' 1.43(9) 2_556
Cl1' C31' 1.73(2) .
C31' Cl1' 1.11(16) 2_556
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30B O3 0.96 2.49 3.217(4) 132.3 2_665
C2 H2C O4 0.96 2.50 3.191(4) 128.8 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_1
_geom_torsion_site_symmetry_4
O1 C3 C4 C5 -177.7(3) . .
C8 C3 C4 C5 0.2(5) . .
C3 C4 C5 C6 -0.1(5) . .
C4 C5 C6 O2 178.4(3) . .
C4 C5 C6 C7 -0.6(5) . .
O2 C6 C7 C8 -177.8(3) . .
C5 C6 C7 C8 1.3(5) . .
O2 C6 C7 C10 -0.7(4) . .
C5 C6 C7 C10 178.3(3) . .
C6 C7 C8 C3 -1.3(4) . .
C10 C7 C8 C3 -178.2(3) . .
C6 C7 C8 C9 174.8(3) . .
C10 C7 C8 C9 -2.2(4) . .
O1 C3 C8 C7 178.5(3) . .
C4 C3 C8 C7 0.6(5) . .
O1 C3 C8 C9 2.4(4) . .
C4 C3 C8 C9 -175.6(3) . .
C7 C8 C9 N2 59.6(4) . .
C3 C8 C9 N2 -124.3(3) . .
C8 C7 C10 N1 -56.0(4) . .
C6 C7 C10 N1 127.0(3) . .
N1 C13 C14 O5 -171.8(3) . .
N2 C13 C14 O5 -42.4(4) . .
C17 C13 C14 O5 71.4(4) . .
N1 C13 C14 O6 10.9(4) . .
N2 C13 C14 O6 140.3(3) . .
C17 C13 C14 O6 -105.8(3) . .
N1 C13 C17 N4 114.4(2) . .
N2 C13 C17 N4 -4.4(3) . .
C14 C13 C17 N4 -122.5(3) . .
N1 C13 C17 N3 -4.9(3) . .
N2 C13 C17 N3 -123.7(2) . .
C14 C13 C17 N3 118.3(3) . .
N1 C13 C17 C18 -125.5(3) . .
N2 C13 C17 C18 115.8(3) . .
C14 C13 C17 C18 -2.3(3) . .
N4 C17 C18 O7 4.4(5) . .
N3 C17 C18 O7 132.9(4) . .
C13 C17 C18 O7 -111.3(4) . .
N4 C17 C18 O8 -176.1(2) . .
N3 C17 C18 O8 -47.6(4) . .
C13 C17 C18 O8 68.3(3) . .
N4 C22 C23 C28 125.4(3) . .
N4 C22 C23 C24 -55.8(4) . .
C28 C23 C24 C25 -1.5(4) . .
C22 C23 C24 C25 179.7(3) . .
C28 C23 C24 C21 176.9(3) . .
C22 C23 C24 C21 -1.8(4) . .
N3 C21 C24 C23 59.3(4) . .
N3 C21 C24 C25 -122.2(3) . .
C23 C24 C25 O10 -179.8(3) . .
C21 C24 C25 O10 1.7(4) . .
C23 C24 C25 C26 1.1(5) . .
C21 C24 C25 C26 -177.3(3) . .
O10 C25 C26 C27 -179.3(3) . .
C24 C25 C26 C27 -0.3(5) . .
C25 C26 C27 C28 -0.2(5) . .
C26 C27 C28 O9 179.2(3) . .
C26 C27 C28 C23 -0.2(5) . .
C24 C23 C28 O9 -178.4(3) . .
C22 C23 C28 O9 0.4(4) . .
C24 C23 C28 C27 1.0(5) . .
C22 C23 C28 C27 179.8(3) . .
O3 C11 N1 C13 -175.0(3) . .
N3 C11 N1 C13 7.2(3) . .
O3 C11 N1 C10 -8.0(4) . .
N3 C11 N1 C10 174.2(2) . .
N2 C13 N1 C11 109.0(3) . .
C14 C13 N1 C11 -124.0(3) . .
C17 C13 N1 C11 -1.2(3) . .
N2 C13 N1 C10 -58.0(4) . .
C14 C13 N1 C10 68.9(3) . .
C17 C13 N1 C10 -168.2(2) . .
C7 C10 N1 C11 -90.1(3) . .
C7 C10 N1 C13 75.7(3) . .
O4 C12 N2 C13 173.9(3) . .
N4 C12 N2 C13 -8.5(3) . .
O4 C12 N2 C9 16.0(5) . .
N4 C12 N2 C9 -166.4(2) . .
N1 C13 N2 C12 -102.3(3) . .
C14 C13 N2 C12 128.6(3) . .
C17 C13 N2 C12 7.9(3) . .
N1 C13 N2 C9 55.9(3) . .
C14 C13 N2 C9 -73.2(3) . .
C17 C13 N2 C9 166.1(2) . .
C8 C9 N2 C12 81.7(4) . .
C8 C9 N2 C13 -74.3(4) . .
O3 C11 N3 C17 171.3(3) . .
N1 C11 N3 C17 -10.8(3) . .
O3 C11 N3 C21 15.2(4) . .
N1 C11 N3 C21 -167.0(2) . .
N4 C17 N3 C11 -101.3(3) . .
C18 C17 N3 C11 132.2(3) . .
C13 C17 N3 C11 9.6(3) . .
N4 C17 N3 C21 55.0(3) . .
C18 C17 N3 C21 -71.5(3) . .
C13 C17 N3 C21 165.8(2) . .
C24 C21 N3 C11 80.3(3) . .
C24 C21 N3 C17 -73.7(3) . .
O4 C12 N4 C17 -177.1(3) . .
N2 C12 N4 C17 5.2(3) . .
O4 C12 N4 C22 -9.5(5) . .
N2 C12 N4 C22 172.8(2) . .
N3 C17 N4 C12 110.6(3) . .
C18 C17 N4 C12 -122.7(3) . .
C13 C17 N4 C12 -0.3(3) . .
N3 C17 N4 C22 -57.0(4) . .
C18 C17 N4 C22 69.7(3) . .
C13 C17 N4 C22 -167.8(2) . .
C23 C22 N4 C12 -91.2(3) . .
C23 C22 N4 C17 75.2(4) . .
C4 C3 O1 C1 -7.0(5) . .
C8 C3 O1 C1 175.0(3) . .
C5 C6 O2 C2 -2.2(5) . .
C7 C6 O2 C2 176.8(3) . .
O5 C14 O6 C15 2.3(5) . .
C13 C14 O6 C15 179.5(3) . .
C16 C15 O6 C14 86.9(4) . .
O7 C18 O8 C19 5.3(6) . .
C17 C18 O8 C19 -174.3(3) . .
C20 C19 O8 C18 -179.9(5) . .
C27 C28 O9 C29 -1.9(5) . .
C23 C28 O9 C29 177.4(4) . .
C26 C25 O10 C30 -4.7(5) . .
C24 C25 O10 C30 176.2(3) . .
C31' Cl1' C31' Cl1' -0.005(5) 2_556 2_556
