#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/80/7118061.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_7118061
loop_
_publ_author_name
'Yin Zheng'
'Youming Wang'
'Zhenghong Zhou'
_publ_section_title
;
 Organocatalytic multicomponent synthesis of polysubstituted pyrroles from
 1,2-diones, aldehydes and arylamines
;
_journal_name_full               Chem.Commun.
_journal_page_first              16652
_journal_paper_doi               10.1039/C5cc05624A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C35 H34 Cl2 N2 O4'
_chemical_formula_weight         617.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1jc9ck
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-07 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.458(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.271(4)
_cell_length_b                   5.9202(8)
_cell_length_c                   21.057(3)
_cell_measurement_reflns_used    5632
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     3106.5(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18964
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6938
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+1.6982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                6753
_reflns_number_total             6938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc05624a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4093 2015-10-18 17:28:56Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7118061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
O1 O 0.56997(4) 0.5877(2) 0.21285(6) 0.0307(2) Uani 1 1 d . . .
O2 O 0.21545(5) 0.36964(19) -0.27770(6) 0.0301(2) Uani 1 1 d . . .
N1 N 0.34794(4) 0.62904(19) 0.09987(5) 0.0160(2) Uani 1 1 d . . .
N2 N 0.22590(4) 0.7599(2) -0.03261(6) 0.0201(2) Uani 1 1 d . A .
C1 C 0.30406(6) 0.1192(2) 0.16802(7) 0.0213(3) Uani 1 1 d . . .
H1A H 0.2780 0.0791 0.1268 0.026 Uiso 1 1 calc R . .
C2 C 0.31739(6) -0.0337(2) 0.22060(8) 0.0236(3) Uani 1 1 d . . .
H2A H 0.3005 -0.1774 0.2152 0.028 Uiso 1 1 calc R . .
C3 C 0.35546(6) 0.0228(3) 0.28118(8) 0.0261(3) Uani 1 1 d . . .
H3A H 0.3649 -0.0823 0.3171 0.031 Uiso 1 1 calc R . .
C4 C 0.37960(6) 0.2346(3) 0.28878(8) 0.0257(3) Uani 1 1 d . . .
H4A H 0.4054 0.2744 0.3303 0.031 Uiso 1 1 calc R . .
C5 C 0.36638(6) 0.3882(2) 0.23641(7) 0.0217(3) Uani 1 1 d . . .
H5A H 0.3831 0.5324 0.2423 0.026 Uiso 1 1 calc R . .
C6 C 0.32857(5) 0.3324(2) 0.17486(7) 0.0186(3) Uani 1 1 d . . .
C7 C 0.31222(5) 0.4886(2) 0.11742(7) 0.0179(3) Uani 1 1 d . . .
C8 C 0.26215(5) 0.5245(2) 0.07250(7) 0.0191(3) Uani 1 1 d . . .
H8A H 0.2299 0.4513 0.0722 0.023 Uiso 1 1 calc R . .
C9 C 0.26741(5) 0.6908(2) 0.02666(7) 0.0179(3) Uani 1 1 d . . .
C10 C 0.32073(5) 0.7549(2) 0.04394(7) 0.0164(2) Uani 1 1 d . . .
C11 C 0.34653(5) 0.9197(2) 0.01151(6) 0.0161(2) Uani 1 1 d . . .
C12 C 0.39534(5) 0.8753(2) -0.00006(7) 0.0188(3) Uani 1 1 d . . .
H12A H 0.4130 0.7351 0.0136 0.023 Uiso 1 1 calc R . .
C13 C 0.41792(6) 1.0347(3) -0.03130(7) 0.0226(3) Uani 1 1 d . . .
H13A H 0.4513 1.0044 -0.0381 0.027 Uiso 1 1 calc R . .
C14 C 0.39190(6) 1.2388(3) -0.05278(7) 0.0232(3) Uani 1 1 d . . .
H14A H 0.4075 1.3475 -0.0742 0.028 Uiso 1 1 calc R . .
C15 C 0.34319(6) 1.2828(2) -0.04281(7) 0.0209(3) Uani 1 1 d . . .
H15A H 0.3249 1.4206 -0.0583 0.025 Uiso 1 1 calc R . .
C16 C 0.32102(5) 1.1264(2) -0.01026(7) 0.0178(3) Uani 1 1 d . . .
H16A H 0.2881 1.1598 -0.0026 0.021 Uiso 1 1 calc R . .
C17 C 0.40504(5) 0.6235(2) 0.13036(7) 0.0170(2) Uani 1 1 d . . .
C18 C 0.43168(5) 0.8089(2) 0.16554(7) 0.0176(2) Uani 1 1 d . . .
H18A H 0.4121 0.9394 0.1701 0.021 Uiso 1 1 calc R . .
C19 C 0.48743(6) 0.8034(2) 0.19427(7) 0.0208(3) Uani 1 1 d . . .
H19A H 0.5060 0.9302 0.2183 0.025 Uiso 1 1 calc R . .
C20 C 0.51543(6) 0.6110(3) 0.18736(7) 0.0218(3) Uani 1 1 d . . .
C21 C 0.48811(6) 0.4231(2) 0.15239(8) 0.0238(3) Uani 1 1 d . . .
H21A H 0.5074 0.2912 0.1483 0.029 Uiso 1 1 calc R . .
C22 C 0.43302(5) 0.4304(2) 0.12388(7) 0.0197(3) Uani 1 1 d . . .
H22A H 0.4143 0.3036 0.0999 0.024 Uiso 1 1 calc R . .
C23 C 0.59957(6) 0.7790(3) 0.24675(9) 0.0336(4) Uani 1 1 d . . .
H23A H 0.5940 0.9064 0.2156 0.050 Uiso 1 1 calc R . .
H23B H 0.6378 0.7414 0.2635 0.050 Uiso 1 1 calc R . .
H23C H 0.5871 0.8203 0.2844 0.050 Uiso 1 1 calc R . .
C24 C 0.22437(5) 0.6510(2) -0.09461(7) 0.0202(3) Uani 1 1 d . . .
C25 C 0.25048(5) 0.7485(2) -0.13632(7) 0.0222(3) Uani 1 1 d . . .
H25A H 0.2700 0.8853 -0.1236 0.027 Uiso 1 1 calc R . .
C26 C 0.24784(6) 0.6453(3) -0.19597(8) 0.0236(3) Uani 1 1 d . . .
H26A H 0.2661 0.7099 -0.2240 0.028 Uiso 1 1 calc R . .
C27 C 0.21841(6) 0.4461(2) -0.21549(8) 0.0234(3) Uani 1 1 d . . .
C28 C 0.19379(6) 0.3453(2) -0.17332(8) 0.0262(3) Uani 1 1 d . . .
H28A H 0.1749 0.2069 -0.1857 0.031 Uiso 1 1 calc R . .
C29 C 0.19692(6) 0.4485(2) -0.11283(8) 0.0241(3) Uani 1 1 d . . .
H29A H 0.1802 0.3800 -0.0838 0.029 Uiso 1 1 calc R . .
C30 C 0.18405(7) 0.1725(3) -0.30194(10) 0.0345(4) Uani 1 1 d . . .
H30A H 0.1852 0.1363 -0.3469 0.052 Uiso 1 1 calc R . .
H30B H 0.1468 0.2003 -0.3038 0.052 Uiso 1 1 calc R . .
H30C H 0.1986 0.0455 -0.2718 0.052 Uiso 1 1 calc R . .
C31 C 0.18460(6) 0.8956(3) -0.03025(12) 0.0398(5) Uani 1 1 d D . .
O3 O 0.18140(17) 0.9719(7) 0.0264(2) 0.0222(9) Uani 0.5415(15) 1 d PDU A 1
O4 O 0.11049(7) 1.1257(3) -0.07583(9) 0.0214(4) Uani 0.5415(15) 1 d PDU A 1
C32 C 0.1374(2) 0.9282(12) -0.0840(3) 0.0232(11) Uani 0.5415(15) 1 d PDU A 1
H32A H 0.1135 0.7965 -0.0876 0.028 Uiso 0.5415(15) 1 calc PR A 1
H32D H 0.1465 0.9387 -0.1262 0.028 Uiso 0.5415(15) 1 calc PR A 1
C33 C 0.06463(13) 1.1619(6) -0.13340(15) 0.0327(7) Uani 0.5415(15) 1 d PDU A 1
H33A H 0.0383 1.0383 -0.1378 0.039 Uiso 0.5415(15) 1 calc PR A 1
H33B H 0.0755 1.1649 -0.1743 0.039 Uiso 0.5415(15) 1 calc PR A 1
C34 C 0.0400(2) 1.3841(10) -0.1247(3) 0.0496(15) Uani 0.5415(15) 1 d PDU A 1
H34A H 0.0085 1.4134 -0.1638 0.074 Uiso 0.5415(15) 1 calc PR A 1
H34B H 0.0664 1.5051 -0.1203 0.074 Uiso 0.5415(15) 1 calc PR A 1
H34C H 0.0291 1.3788 -0.0843 0.074 Uiso 0.5415(15) 1 calc PR A 1
Cl1 Cl 0.02640(4) 1.03546(18) 0.01617(6) 0.0543(3) Uani 0.5415(15) 1 d PDU A 1
Cl2 Cl 0.07153(5) 1.4802(2) 0.06466(6) 0.0571(3) Uani 0.5415(15) 1 d PDU A 1
C35 C 0.08482(16) 1.1870(7) 0.06218(18) 0.0486(10) Uani 0.5415(15) 1 d PDU A 1
H35A H 0.0981 1.1273 0.1084 0.058 Uiso 0.5415(15) 1 calc PR A 1
H35B H 0.1133 1.1639 0.0412 0.058 Uiso 0.5415(15) 1 calc PR A 1
O3' O 0.14881(17) 0.9326(9) -0.0954(2) 0.0205(9) Uani 0.4585(15) 1 d PDU A 2
O4' O 0.14514(9) 1.1697(4) 0.01029(11) 0.0226(5) Uani 0.4585(15) 1 d PDU A 2
C32' C 0.1920(3) 1.0156(14) 0.0350(5) 0.0302(18) Uani 0.4585(15) 1 d PDU A 2
H32B H 0.1887 0.9124 0.0705 0.036 Uiso 0.4585(15) 1 calc PR A 2
H32C H 0.2265 1.0984 0.0508 0.036 Uiso 0.4585(15) 1 calc PR A 2
C33' C 0.12838(14) 1.2322(6) 0.06630(16) 0.0263(7) Uani 0.4585(15) 1 d PDU A 2
H33C H 0.1599 1.2439 0.1072 0.032 Uiso 0.4585(15) 1 calc PR A 2
H33D H 0.1038 1.1165 0.0740 0.032 Uiso 0.4585(15) 1 calc PR A 2
C34' C 0.10001(18) 1.4583(7) 0.05091(19) 0.0345(8) Uani 0.4585(15) 1 d PDU A 2
H34D H 0.0885 1.5052 0.0889 0.052 Uiso 0.4585(15) 1 calc PR A 2
H34E H 0.0686 1.4445 0.0108 0.052 Uiso 0.4585(15) 1 calc PR A 2
H34F H 0.1246 1.5715 0.0431 0.052 Uiso 0.4585(15) 1 calc PR A 2
Cl1' Cl 0.02257(6) 1.4342(3) -0.13783(8) 0.0460(4) Uani 0.4585(15) 1 d PDU A 2
Cl2' Cl 0.00809(5) 1.0112(2) -0.07441(8) 0.0592(4) Uani 0.4585(15) 1 d PDU A 2
C35' C 0.0355(2) 1.1402(8) -0.1332(2) 0.0477(11) Uani 0.4585(15) 1 d PDU A 2
H35C H 0.0747 1.1136 -0.1193 0.057 Uiso 0.4585(15) 1 calc PR A 2
H35D H 0.0193 1.0712 -0.1779 0.057 Uiso 0.4585(15) 1 calc PR A 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
C20 O1 C23 116.88(12) . .
C27 O2 C30 117.73(13) . .
C10 N1 C7 109.76(11) . .
C10 N1 C17 125.32(11) . .
C7 N1 C17 124.52(11) . .
C31 N2 C9 122.10(14) . .
C31 N2 C24 120.06(14) . .
C9 N2 C24 117.09(11) . .
C2 C1 C6 120.90(14) . .
C2 C1 H1A 119.5 . .
C6 C1 H1A 119.5 . .
C1 C2 C3 120.13(14) . .
C1 C2 H2A 119.9 . .
C3 C2 H2A 119.9 . .
C2 C3 C4 119.48(14) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C5 C4 C3 120.63(15) . .
C5 C4 H4A 119.7 . .
C3 C4 H4A 119.7 . .
C4 C5 C6 120.47(14) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C5 C6 C1 118.39(13) . .
C5 C6 C7 123.24(12) . .
C1 C6 C7 118.35(12) . .
C8 C7 N1 107.73(12) . .
C8 C7 C6 129.03(12) . .
N1 C7 C6 123.24(12) . .
C7 C8 C9 107.39(12) . .
C7 C8 H8A 126.3 . .
C9 C8 H8A 126.3 . .
C10 C9 C8 108.70(12) . .
C10 C9 N2 125.34(12) . .
C8 C9 N2 125.52(12) . .
C9 C10 N1 106.42(11) . .
C9 C10 C11 129.46(12) . .
N1 C10 C11 124.11(11) . .
C16 C11 C12 118.37(12) . .
C16 C11 C10 119.18(11) . .
C12 C11 C10 122.43(12) . .
C13 C12 C11 120.44(13) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C12 C13 C14 120.35(13) . .
C12 C13 H13A 119.8 . .
C14 C13 H13A 119.8 . .
C15 C14 C13 119.77(13) . .
C15 C14 H14A 120.1 . .
C13 C14 H14A 120.1 . .
C14 C15 C16 120.15(13) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C15 C16 C11 120.89(12) . .
C15 C16 H16A 119.6 . .
C11 C16 H16A 119.6 . .
C18 C17 C22 120.77(12) . .
C18 C17 N1 120.13(12) . .
C22 C17 N1 119.09(12) . .
C17 C18 C19 119.79(12) . .
C17 C18 H18A 120.1 . .
C19 C18 H18A 120.1 . .
C20 C19 C18 119.44(13) . .
C20 C19 H19A 120.3 . .
C18 C19 H19A 120.3 . .
O1 C20 C19 124.43(13) . .
O1 C20 C21 115.15(13) . .
C19 C20 C21 120.43(13) . .
C22 C21 C20 119.76(13) . .
C22 C21 H21A 120.1 . .
C20 C21 H21A 120.1 . .
C21 C22 C17 119.81(13) . .
C21 C22 H22A 120.1 . .
C17 C22 H22A 120.1 . .
O1 C23 H23A 109.5 . .
O1 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O1 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C29 C24 C25 119.85(14) . .
C29 C24 N2 119.87(13) . .
C25 C24 N2 120.28(13) . .
C26 C25 C24 119.74(13) . .
C26 C25 H25A 120.1 . .
C24 C25 H25A 120.1 . .
C25 C26 C27 120.33(14) . .
C25 C26 H26A 119.8 . .
C27 C26 H26A 119.8 . .
O2 C27 C28 125.11(14) . .
O2 C27 C26 114.83(13) . .
C28 C27 C26 120.04(14) . .
C27 C28 C29 119.50(14) . .
C27 C28 H28A 120.3 . .
C29 C28 H28A 120.3 . .
C24 C29 C28 120.46(14) . .
C24 C29 H29A 119.8 . .
C28 C29 H29A 119.8 . .
O2 C30 H30A 109.5 . .
O2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O3 C31 N2 121.4(2) . .
O3 C31 C32 113.3(3) . .
N2 C31 C32 124.1(3) . .
O3 C31 O3' 128.2(3) . .
N2 C31 O3' 110.4(2) . .
C32 C31 O3' 17.9(2) . .
O3 C31 C32' 13.3(5) . .
N2 C31 C32' 115.9(3) . .
C32 C31 C32' 119.9(4) . .
O3' C31 C32' 131.9(4) . .
C32 O4 C33 110.0(3) . .
C31 C32 O4 111.4(5) . .
C31 C32 H32A 109.3 . .
O4 C32 H32A 109.3 . .
C31 C32 H32D 109.3 . .
O4 C32 H32D 109.3 . .
H32A C32 H32D 108.0 . .
O4 C33 C34 107.9(3) . .
O4 C33 H33A 110.1 . .
C34 C33 H33A 110.1 . .
O4 C33 H33B 110.1 . .
C34 C33 H33B 110.1 . .
H33A C33 H33B 108.4 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Cl2 C35 Cl1 111.5(2) . .
Cl2 C35 H35A 109.3 . .
Cl1 C35 H35A 109.3 . .
Cl2 C35 H35B 109.3 . .
Cl1 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
C33' O4' C32' 107.9(5) . .
O4' C32' C31 96.7(5) . .
O4' C32' H32B 112.4 . .
C31 C32' H32B 112.4 . .
O4' C32' H32C 112.4 . .
C31 C32' H32C 112.4 . .
H32B C32' H32C 110.0 . .
O4' C33' C34' 108.1(3) . .
O4' C33' H33C 110.1 . .
C34' C33' H33C 110.1 . .
O4' C33' H33D 110.1 . .
C34' C33' H33D 110.1 . .
H33C C33' H33D 108.4 . .
C33' C34' H34D 109.5 . .
C33' C34' H34E 109.5 . .
H34D C34' H34E 109.5 . .
C33' C34' H34F 109.5 . .
H34D C34' H34F 109.5 . .
H34E C34' H34F 109.5 . .
Cl1' C35' Cl2' 110.2(3) . .
Cl1' C35' H35C 109.6 . .
Cl2' C35' H35C 109.6 . .
Cl1' C35' H35D 109.6 . .
Cl2' C35' H35D 109.6 . .
H35C C35' H35D 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C20 1.3687(17) .
O1 C23 1.430(2) .
O2 C27 1.365(2) .
O2 C30 1.427(2) .
N1 C10 1.3856(17) .
N1 C7 1.3887(17) .
N1 C17 1.4331(16) .
N2 C31 1.3636(19) .
N2 C9 1.4326(18) .
N2 C24 1.4452(19) .
C1 C2 1.387(2) .
C1 C6 1.4033(19) .
C1 H1A 0.9500 .
C2 C3 1.390(2) .
C2 H2A 0.9500 .
C3 C4 1.392(2) .
C3 H3A 0.9500 .
C4 C5 1.386(2) .
C4 H4A 0.9500 .
C5 C6 1.400(2) .
C5 H5A 0.9500 .
C6 C7 1.4742(19) .
C7 C8 1.372(2) .
C8 C9 1.4155(19) .
C8 H8A 0.9500 .
C9 C10 1.3843(18) .
C10 C11 1.4731(18) .
C11 C16 1.4009(18) .
C11 C12 1.4037(18) .
C12 C13 1.3864(19) .
C12 H12A 0.9500 .
C13 C14 1.391(2) .
C13 H13A 0.9500 .
C14 C15 1.386(2) .
C14 H14A 0.9500 .
C15 C16 1.385(2) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 C18 1.3838(18) .
C17 C22 1.3891(19) .
C18 C19 1.3966(19) .
C18 H18A 0.9500 .
C19 C20 1.388(2) .
C19 H19A 0.9500 .
C20 C21 1.400(2) .
C21 C22 1.3808(19) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C29 1.3891(19) .
C24 C25 1.399(2) .
C25 C26 1.378(2) .
C25 H25A 0.9500 .
C26 C27 1.399(2) .
C26 H26A 0.9500 .
C27 C28 1.388(2) .
C28 C29 1.391(2) .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 O3 1.303(5) .
C31 C32 1.402(7) .
C31 O3' 1.413(5) .
C31 C32' 1.503(10) .
O4 C32 1.406(6) .
O4 C33 1.429(3) .
C32 H32A 0.9900 .
C32 H32D 0.9900 .
C33 C34 1.503(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
Cl1 C35 1.777(4) .
Cl2 C35 1.775(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
O4' C33' 1.432(3) .
O4' C32' 1.488(8) .
C32' H32B 0.9900 .
C32' H32C 0.9900 .
C33' C34' 1.517(5) .
C33' H33C 0.9900 .
C33' H33D 0.9900 .
C34' H34D 0.9800 .
C34' H34E 0.9800 .
C34' H34F 0.9800 .
Cl1' C35' 1.770(5) .
Cl2' C35' 1.789(5) .
C35' H35C 0.9900 .
C35' H35D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 0.0(2) . . . .
C1 C2 C3 C4 0.7(2) . . . .
C2 C3 C4 C5 -0.6(2) . . . .
C3 C4 C5 C6 -0.2(2) . . . .
C4 C5 C6 C1 0.8(2) . . . .
C4 C5 C6 C7 179.26(13) . . . .
C2 C1 C6 C5 -0.76(19) . . . .
C2 C1 C6 C7 -179.26(12) . . . .
C10 N1 C7 C8 0.14(15) . . . .
C17 N1 C7 C8 -172.96(12) . . . .
C10 N1 C7 C6 179.90(12) . . . .
C17 N1 C7 C6 6.80(19) . . . .
C5 C6 C7 C8 -140.42(15) . . . .
C1 C6 C7 C8 38.0(2) . . . .
C5 C6 C7 N1 39.88(19) . . . .
C1 C6 C7 N1 -141.70(13) . . . .
N1 C7 C8 C9 -0.13(15) . . . .
C6 C7 C8 C9 -179.87(13) . . . .
C7 C8 C9 C10 0.07(15) . . . .
C7 C8 C9 N2 172.73(12) . . . .
C31 N2 C9 C10 -113.19(16) . . . .
C24 N2 C9 C10 76.69(17) . . . .
C31 N2 C9 C8 75.34(19) . . . .
C24 N2 C9 C8 -94.78(16) . . . .
C8 C9 C10 N1 0.01(15) . . . .
N2 C9 C10 N1 -172.66(12) . . . .
C8 C9 C10 C11 179.26(13) . . . .
N2 C9 C10 C11 6.6(2) . . . .
C7 N1 C10 C9 -0.10(14) . . . .
C17 N1 C10 C9 172.94(12) . . . .
C7 N1 C10 C11 -179.39(12) . . . .
C17 N1 C10 C11 -6.36(19) . . . .
C9 C10 C11 C16 42.6(2) . . . .
N1 C10 C11 C16 -138.22(13) . . . .
C9 C10 C11 C12 -135.69(15) . . . .
N1 C10 C11 C12 43.44(19) . . . .
C16 C11 C12 C13 1.08(19) . . . .
C10 C11 C12 C13 179.42(13) . . . .
C11 C12 C13 C14 -1.3(2) . . . .
C12 C13 C14 C15 0.1(2) . . . .
C13 C14 C15 C16 1.4(2) . . . .
C14 C15 C16 C11 -1.7(2) . . . .
C12 C11 C16 C15 0.40(19) . . . .
C10 C11 C16 C15 -178.00(12) . . . .
C10 N1 C17 C18 71.47(17) . . . .
C7 N1 C17 C18 -116.49(14) . . . .
C10 N1 C17 C22 -108.36(15) . . . .
C7 N1 C17 C22 63.68(17) . . . .
C22 C17 C18 C19 0.8(2) . . . .
N1 C17 C18 C19 -179.05(12) . . . .
C17 C18 C19 C20 -0.3(2) . . . .
C23 O1 C20 C19 -2.2(2) . . . .
C23 O1 C20 C21 177.71(14) . . . .
C18 C19 C20 O1 179.41(14) . . . .
C18 C19 C20 C21 -0.5(2) . . . .
O1 C20 C21 C22 -179.11(14) . . . .
C19 C20 C21 C22 0.8(2) . . . .
C20 C21 C22 C17 -0.3(2) . . . .
C18 C17 C22 C21 -0.5(2) . . . .
N1 C17 C22 C21 179.36(13) . . . .
C31 N2 C24 C29 -83.86(17) . . . .
C9 N2 C24 C29 86.48(15) . . . .
C31 N2 C24 C25 96.24(16) . . . .
C9 N2 C24 C25 -93.43(15) . . . .
C29 C24 C25 C26 1.4(2) . . . .
N2 C24 C25 C26 -178.72(12) . . . .
C24 C25 C26 C27 1.2(2) . . . .
C30 O2 C27 C28 0.9(2) . . . .
C30 O2 C27 C26 -177.31(13) . . . .
C25 C26 C27 O2 175.23(13) . . . .
C25 C26 C27 C28 -3.1(2) . . . .
O2 C27 C28 C29 -175.68(13) . . . .
C26 C27 C28 C29 2.4(2) . . . .
C25 C24 C29 C28 -2.0(2) . . . .
N2 C24 C29 C28 178.09(13) . . . .
C27 C28 C29 C24 0.1(2) . . . .
C9 N2 C31 O3 1.0(3) . . . .
C24 N2 C31 O3 170.9(3) . . . .
C9 N2 C31 C32 -165.5(3) . . . .
C24 N2 C31 C32 4.3(4) . . . .
C9 N2 C31 O3' -178.5(2) . . . .
C24 N2 C31 O3' -8.7(3) . . . .
C9 N2 C31 C32' 14.9(5) . . . .
C24 N2 C31 C32' -175.3(4) . . . .
O3 C31 C32 O4 31.8(5) . . . .
N2 C31 C32 O4 -160.7(2) . . . .
O3' C31 C32 O4 -117.5(17) . . . .
C32' C31 C32 O4 18.9(7) . . . .
C33 O4 C32 C31 176.2(3) . . . .
C32 O4 C33 C34 -175.3(4) . . . .
C33' O4' C32' C31 154.6(4) . . . .
O3 C31 C32' O4' -73.5(19) . . . .
N2 C31 C32' O4' 169.3(3) . . . .
C32 C31 C32' O4' -10.3(7) . . . .
O3' C31 C32' O4' 6.2(8) . . . .
C32' O4' C33' C34' 154.6(4) . . . .
