#------------------------------------------------------------------------------
#$Date: 2016-01-22 09:54:03 +0100 (vie 22 de ene de 2016) $
#$Revision: 174786 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/39/7223957.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_7223957
loop_
_publ_author_name
'Xue, Min'
'Xu, Xiaoyan'
'An, Jianggen'
'Wang, Jie'
'Yang, Yong'
'Liu, Yongsong'
_publ_section_title
;
 Pillar[5]arene derivatives containing two dinitrophenyl rings: Syntheses,
 conformations and the tubular self assembly in the solid state
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA28117B
_journal_year                    2016
_chemical_formula_moiety         'C55 H50 N4 O20, 2(C H Cl3), C6'
_chemical_formula_sum            'C63 H52 Cl6 N4 O20'
_chemical_formula_weight         1397.79
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2015-12-25 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.480(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.236(3)
_cell_length_b                   15.7969(10)
_cell_length_c                   20.4001(19)
_cell_measurement_reflns_used    2791
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.5320
_cell_measurement_theta_min      3.2491
_cell_volume                     6588.6(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0317864000
_diffrn_orient_matrix_UB_12      0.0129120000
_diffrn_orient_matrix_UB_13      0.0300306000
_diffrn_orient_matrix_UB_21      -0.0116548000
_diffrn_orient_matrix_UB_22      0.0417624000
_diffrn_orient_matrix_UB_23      -0.0023522000
_diffrn_orient_matrix_UB_31      -0.0076135000
_diffrn_orient_matrix_UB_32      -0.0102306000
_diffrn_orient_matrix_UB_33      0.0281249000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13475
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0603
_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)+(0.0923P)²+5.5318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                4010
_reflns_number_total             6014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra28117b2.cif
_cod_data_source_block           150728_ajg_d_008
_cod_original_cell_volume        6588.5(10)
_cod_database_code               7223957
_chemical_oxdiff_formula         'c10 h10 n2 o8'
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl1 \\sim C33 \\sim Cl3 \\sim H33 \\sim Cl3A \\sim Cl2A \\sim C33A
\\sim H33A \\sim Cl1A: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 Sof(Cl2A)=Sof(C33A)=Sof(H33A)=Sof(Cl3A)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C33)=Sof(H33)=FVAR(1)
 Fixed Sof: H28A(0.5) H28B(0.5) C32(0.5)
4.a Ternary CH refined with riding coordinates:
 C33(H33), C33A(H33A)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C19(H19A,H19B), C28(H28A,H28B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C13(H13), C16(H16), C22(H22), C25(H25)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O 0.26718(13) 0.13187(16) 1.13036(15) 0.0704(8) Uani 1 d . . 1 . . .
O2 O 0.19048(16) 0.05723(16) 1.04084(16) 0.0832(9) Uani 1 d . . 1 . . .
O3 O 0.10019(13) 0.12743(14) 0.90776(14) 0.0649(7) Uani 1 d . . 1 . . .
H3 H 0.1204 0.0847 0.9345 0.097 Uiso 1 calc . . 1 GR . .
O4 O 0.10693(9) 0.42440(11) 0.90127(10) 0.0345(5) Uani 1 d . . 1 . . .
O5 O 0.19015(13) 0.49531(16) 1.03666(15) 0.0740(8) Uani 1 d . . 1 . . .
O6 O 0.27825(12) 0.42691(17) 1.10620(17) 0.0803(9) Uani 1 d . . 1 . . .
O7 O 0.06524(10) 0.70170(13) 1.01382(11) 0.0416(5) Uani 1 d . . 1 . . .
O8 O -0.14398(10) 0.50326(15) 0.80383(13) 0.0494(6) Uani 1 d . . 1 . . .
O9 O 0.09773(11) 0.94944(13) 0.90164(12) 0.0497(6) Uani 1 d . . 1 . . .
O10 O -0.15437(11) 0.83936(16) 0.79099(14) 0.0575(6) Uani 1 d . . 1 . . .
N1 N 0.21735(14) 0.12545(17) 1.06749(15) 0.0470(7) Uani 1 d . . 1 . . .
N2 N 0.22090(12) 0.43016(16) 1.05447(14) 0.0403(6) Uani 1 d . . 1 . . .
C1 C 0.18849(13) 0.35208(18) 1.01485(15) 0.0325(6) Uani 1 d . . 1 . . .
C2 C 0.21532(13) 0.27769(19) 1.05438(16) 0.0348(6) Uani 1 d . . 1 . . .
H2 H 0.2538 0.2793 1.1050 0.042 Uiso 1 calc . . 1 R . .
C3 C 0.18700(14) 0.20071(18) 1.02146(16) 0.0361(7) Uani 1 d . . 1 . . .
C4 C 0.13159(15) 0.19694(19) 0.94598(17) 0.0410(7) Uani 1 d . . 1 . . .
C5 C 0.10566(14) 0.27311(18) 0.90629(16) 0.0397(7) Uani 1 d . . 1 . . .
H5 H 0.0684 0.2713 0.8548 0.048 Uiso 1 calc . . 1 R . .
C6 C 0.13183(13) 0.35023(17) 0.93864(15) 0.0315(6) Uani 1 d . . 1 . . .
C7 C 0.05154(13) 0.42074(16) 0.82428(14) 0.0298(6) Uani 1 d . . 1 . . .
C8 C 0.06262(13) 0.42052(16) 0.76476(15) 0.0313(6) Uani 1 d . . 1 . . .
H8 H 0.1062 0.4194 0.7764 0.038 Uiso 1 calc . . 1 R . .
C9 C -0.01046(13) 0.42189(16) 0.81234(15) 0.0294(6) Uani 1 d . . 1 . . .
C10 C -0.02146(15) 0.42751(18) 0.87854(16) 0.0373(7) Uani 1 d . . 1 . . .
H10A H -0.0605 0.3937 0.8655 0.045 Uiso 1 calc . . 1 R . .
H10B H 0.0167 0.4031 0.9260 0.045 Uiso 1 calc . . 1 R . .
C11 C -0.03123(14) 0.51799(18) 0.89449(15) 0.0337(7) Uani 1 d . . 1 . . .
C12 C -0.09298(14) 0.5550(2) 0.85596(16) 0.0375(7) Uani 1 d . . 1 . . .
C13 C -0.10084(14) 0.6383(2) 0.87072(16) 0.0384(7) Uani 1 d . . 1 . . .
H13 H -0.1435 0.6621 0.8446 0.046 Uiso 1 calc . . 1 R . .
C14 C -0.04769(14) 0.68786(19) 0.92294(16) 0.0358(7) Uani 1 d . . 1 . . .
C15 C 0.01436(14) 0.65072(18) 0.96132(15) 0.0344(6) Uani 1 d . . 1 . . .
C16 C 0.02215(14) 0.56717(18) 0.94707(15) 0.0329(6) Uani 1 d . . 1 . . .
H16 H 0.0647 0.5430 0.9737 0.039 Uiso 1 calc . . 1 R . .
C17 C 0.12927(16) 0.6692(2) 1.04702(19) 0.0520(8) Uani 1 d . . 1 . . .
H17A H 0.1354 0.6503 1.0056 0.078 Uiso 1 calc . . 1 GR . .
H17B H 0.1356 0.6212 1.0808 0.078 Uiso 1 calc . . 1 GR . .
H17C H 0.1612 0.7135 1.0776 0.078 Uiso 1 calc . . 1 GR . .
C18 C -0.20690(16) 0.5400(3) 0.7587(2) 0.0620(10) Uani 1 d . . 1 . . .
H18A H -0.2374 0.4987 0.7206 0.093 Uiso 1 calc . . 1 GR . .
H18B H -0.2048 0.5899 0.7316 0.093 Uiso 1 calc . . 1 GR . .
H18C H -0.2220 0.5569 0.7927 0.093 Uiso 1 calc . . 1 GR . .
C19 C -0.05647(16) 0.7800(2) 0.93680(18) 0.0435(7) Uani 1 d . . 1 . . .
H19A H -0.1019 0.7888 0.9232 0.052 Uiso 1 calc . . 1 R . .
H19B H -0.0267 0.7932 0.9927 0.052 Uiso 1 calc . . 1 R . .
C20 C -0.04263(15) 0.84033(18) 0.88945(16) 0.0366(7) Uani 1 d . . 1 . . .
C21 C -0.09226(15) 0.86763(19) 0.81598(17) 0.0400(7) Uani 1 d . . 1 . . .
C22 C -0.07825(16) 0.92023(18) 0.77273(17) 0.0422(7) Uani 1 d . . 1 . . .
H22 H -0.1128 0.9387 0.7230 0.051 Uiso 1 calc . . 1 R . .
C23 C -0.01460(15) 0.94687(17) 0.80031(17) 0.0385(7) Uani 1 d . . 1 . . .
C24 C 0.03464(15) 0.92049(18) 0.87388(17) 0.0392(7) Uani 1 d . . 1 . . .
C25 C 0.02027(15) 0.86869(18) 0.91741(17) 0.0402(7) Uani 1 d . . 1 . . .
H25 H 0.0546 0.8521 0.9680 0.048 Uiso 1 calc . . 1 R . .
C26 C 0.14911(18) 0.8935(2) 0.9499(2) 0.0579(9) Uani 1 d . . 1 . . .
H26A H 0.1381 0.8365 0.9274 0.087 Uiso 1 calc . . 1 GR . .
H26B H 0.1556 0.8923 1.0016 0.087 Uiso 1 calc . . 1 GR . .
H26C H 0.1894 0.9126 0.9542 0.087 Uiso 1 calc . . 1 GR . .
C27 C -0.20549(19) 0.8646(4) 0.7162(3) 0.0864(14) Uani 1 d . . 1 . . .
H27A H -0.1985 0.8402 0.6771 0.130 Uiso 1 calc . . 1 GR . .
H27B H -0.2061 0.9265 0.7125 0.130 Uiso 1 calc . . 1 GR . .
H27C H -0.2474 0.8447 0.7070 0.130 Uiso 1 calc . . 1 GR . .
C28 C 0.0000 1.0009(3) 0.7500 0.0449(11) Uani 1 d . . 2 S T P
H28A H -0.0380 1.0378 0.7164 0.054 Uiso 0.50 calc . . 1 R . .
H28B H 0.0380 1.0378 0.7836 0.054 Uiso 0.50 calc . . 1 R . .
Cl1 Cl 0.1710(2) 0.7672(3) 1.23476(16) 0.1114(15) Uani 0.642(6) d A 1 1 . . .
Cl2 Cl 0.12810(15) 0.9150(4) 1.1362(3) 0.0917(10) Uani 0.642(6) d A 1 1 . . .
Cl3 Cl 0.04038(14) 0.8347(2) 1.1671(2) 0.1137(13) Uani 0.642(6) d A 1 1 . . .
C33 C 0.1217(3) 0.8611(5) 1.2034(4) 0.0724(17) Uani 0.642(6) d A 1 1 . . .
H33 H 0.1373 0.8987 1.2496 0.087 Uiso 0.642(6) calc A 1 1 R . .
C29 C 0.0000 0.6480(4) 0.7500 0.0709(16) Uani 1 d . . 2 S T P
C30 C 0.0624(3) 0.6959(3) 0.7988(3) 0.0939(15) Uani 1 d . . 1 . . .
C31 C 0.1224(3) 0.6425(4) 0.8423(3) 0.0970(15) Uani 1 d . . 1 . . .
C32 C 0.1872(5) 0.6710(7) 0.8873(6) 0.094(3) Uani 0.50 d . . 1 . . .
Cl2A Cl 0.0758(4) 0.8136(4) 1.2260(5) 0.135(2) Uani 0.358(6) d A 2 1 . . .
C33A C 0.1083(7) 0.8118(10) 1.1706(9) 0.088(3) Uani 0.358(6) d A 2 1 . . .
H33A H 0.0882 0.7654 1.1312 0.106 Uiso 0.358(6) calc A 2 1 R . .
Cl3A Cl 0.0994(6) 0.9093(7) 1.1249(6) 0.147(3) Uani 0.358(6) d A 2 1 . . .
Cl1A Cl 0.1894(5) 0.7982(8) 1.2278(6) 0.160(4) Uani 0.358(6) d A 2 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'
Cl Cl 0.1484 0.1585 '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'
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
C4 O3 H3 109.5 . .
C6 O4 C7 117.4(2) . .
C15 O7 C17 117.0(2) . .
C12 O8 C18 117.6(3) . .
C24 O9 C26 116.4(2) . .
C21 O10 C27 117.3(3) . .
O1 N1 O2 122.5(3) . .
O1 N1 C3 119.4(3) . .
O2 N1 C3 118.1(3) . .
O5 N2 O6 122.1(3) . .
O5 N2 C1 119.7(2) . .
O6 N2 C1 118.2(3) . .
C2 C1 N2 117.1(2) . .
C2 C1 C6 120.0(3) . .
C6 C1 N2 122.9(2) . .
C1 C2 H2 119.6 . .
C1 C2 C3 120.8(3) . .
C3 C2 H2 119.6 . .
C2 C3 N1 117.5(3) . .
C2 C3 C4 120.4(3) . .
C4 C3 N1 122.2(3) . .
O3 C4 C3 126.3(3) . .
O3 C4 C5 115.8(3) . .
C5 C4 C3 117.9(3) . .
C4 C5 H5 118.7 . .
C6 C5 C4 122.6(3) . .
C6 C5 H5 118.7 . .
O4 C6 C1 118.5(2) . .
O4 C6 C5 123.3(2) . .
C5 C6 C1 118.2(3) . .
C8 C7 O4 117.4(2) . .
C8 C7 C9 123.4(2) . .
C9 C7 O4 119.1(2) . .
C7 C8 H8 119.8 . .
C7 C8 C9 120.5(2) . 2_556
C9 C8 H8 119.8 2_556 .
C7 C9 C8 116.1(2) . 2_556
C7 C9 C10 122.5(2) . .
C8 C9 C10 121.4(2) 2_556 .
C9 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 107.9 . .
C11 C10 C9 111.7(2) . .
C11 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C12 C11 C10 121.4(3) . .
C12 C11 C16 118.2(3) . .
C16 C11 C10 120.3(3) . .
O8 C12 C11 115.6(3) . .
O8 C12 C13 123.9(3) . .
C13 C12 C11 120.5(3) . .
C12 C13 H13 119.3 . .
C12 C13 C14 121.5(3) . .
C14 C13 H13 119.3 . .
C13 C14 C15 117.9(3) . .
C13 C14 C19 121.1(3) . .
C15 C14 C19 120.9(3) . .
O7 C15 C14 115.8(3) . .
O7 C15 C16 123.6(3) . .
C16 C15 C14 120.6(3) . .
C11 C16 H16 119.4 . .
C15 C16 C11 121.2(3) . .
C15 C16 H16 119.4 . .
O7 C17 H17A 109.5 . .
O7 C17 H17B 109.5 . .
O7 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O8 C18 H18A 109.5 . .
O8 C18 H18B 109.5 . .
O8 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.1 . .
C14 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
C20 C19 C14 112.5(2) . .
C20 C19 H19A 109.1 . .
C20 C19 H19B 109.1 . .
C21 C20 C19 121.4(3) . .
C25 C20 C19 120.8(3) . .
C25 C20 C21 117.8(3) . .
O10 C21 C20 116.0(3) . .
O10 C21 C22 123.6(3) . .
C22 C21 C20 120.5(3) . .
C21 C22 H22 119.2 . .
C21 C22 C23 121.5(3) . .
C23 C22 H22 119.2 . .
C22 C23 C28 120.5(2) . .
C24 C23 C22 117.9(3) . .
C24 C23 C28 121.6(3) . .
C23 C24 O9 117.4(3) . .
C25 C24 O9 122.3(3) . .
C25 C24 C23 120.4(3) . .
C20 C25 H25 119.1 . .
C24 C25 C20 121.9(3) . .
C24 C25 H25 119.1 . .
O9 C26 H26A 109.5 . .
O9 C26 H26B 109.5 . .
O9 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O10 C27 H27A 109.5 . .
O10 C27 H27B 109.5 . .
O10 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C23 C28 C23 111.4(3) 2_556 .
C23 C28 H28A 109.3 . .
C23 C28 H28A 109.3 2_556 .
C23 C28 H28B 109.3 2_556 .
C23 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
Cl1 C33 H33 108.2 . .
Cl2 C33 Cl1 111.8(4) . .
Cl2 C33 Cl3 110.6(4) . .
Cl2 C33 H33 108.2 . .
Cl3 C33 Cl1 109.8(4) . .
Cl3 C33 H33 108.2 . .
C30 C29 C30 119.2(6) . 2_556
C31 C30 C29 115.1(4) . .
C32 C31 C30 126.8(7) . .
Cl2A C33A H33A 110.4 . .
Cl2A C33A Cl3A 111.9(9) . .
Cl3A C33A H33A 110.4 . .
Cl1A C33A Cl2A 109.3(10) . .
Cl1A C33A H33A 110.4 . .
Cl1A C33A Cl3A 104.2(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 N1 1.204(3) .
O2 N1 1.225(4) .
O3 H3 0.8400 .
O3 C4 1.325(4) .
O4 C6 1.351(3) .
O4 C7 1.417(3) .
O5 N2 1.207(3) .
O6 N2 1.214(3) .
O7 C15 1.378(3) .
O7 C17 1.415(4) .
O8 C12 1.384(4) .
O8 C18 1.415(4) .
O9 C24 1.392(4) .
O9 C26 1.409(4) .
O10 C21 1.379(4) .
O10 C27 1.411(5) .
N1 C3 1.447(4) .
N2 C1 1.452(4) .
C1 C2 1.375(4) .
C1 C6 1.418(4) .
C2 H2 0.9500 .
C2 C3 1.381(4) .
C3 C4 1.399(4) .
C4 C5 1.397(4) .
C5 H5 0.9500 .
C5 C6 1.368(4) .
C7 C8 1.377(4) .
C7 C9 1.387(4) .
C8 H8 0.9500 .
C8 C9 1.392(4) 2_556
C9 C8 1.392(4) 2_556
C9 C10 1.513(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.512(4) .
C11 C12 1.392(4) .
C11 C16 1.392(4) .
C12 C13 1.386(4) .
C13 H13 0.9500 .
C13 C14 1.390(4) .
C14 C15 1.398(4) .
C14 C19 1.520(4) .
C15 C16 1.386(4) .
C16 H16 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.517(4) .
C20 C21 1.394(4) .
C20 C25 1.384(4) .
C21 C22 1.381(4) .
C22 H22 0.9500 .
C22 C23 1.393(4) .
C23 C24 1.388(4) .
C23 C28 1.516(4) .
C24 C25 1.383(4) .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C23 1.516(4) 2_556
C28 H28A 0.9900 .
C28 H28B 0.9900 .
Cl1 C33 1.794(8) .
Cl2 C33 1.691(9) .
Cl3 C33 1.743(7) .
C33 H33 1.0000 .
C29 C30 1.496(6) .
C29 C30 1.496(6) 2_556
C30 C31 1.491(7) .
C31 C32 1.402(11) .
Cl2A C33A 1.688(15) .
C33A H33A 1.0000 .
C33A Cl3A 1.753(18) .
C33A Cl1A 1.676(17) .
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 N1 C3 C2 -3.5(4) . .
O1 N1 C3 C4 175.6(3) . .
O2 N1 C3 C2 175.7(3) . .
O2 N1 C3 C4 -5.2(4) . .
O3 C4 C5 C6 178.6(3) . .
O4 C7 C8 C9 -176.3(2) . 2_556
O4 C7 C9 C8 178.3(2) . 2_556
O4 C7 C9 C10 0.4(4) . .
O5 N2 C1 C2 -155.0(3) . .
O5 N2 C1 C6 25.3(4) . .
O6 N2 C1 C2 23.2(4) . .
O6 N2 C1 C6 -156.5(3) . .
O7 C15 C16 C11 178.7(2) . .
O8 C12 C13 C14 -179.1(2) . .
O9 C24 C25 C20 179.9(3) . .
O10 C21 C22 C23 -179.7(3) . .
N1 C3 C4 O3 0.4(5) . .
N1 C3 C4 C5 179.7(3) . .
N2 C1 C2 C3 179.0(2) . .
N2 C1 C6 O4 0.0(4) . .
N2 C1 C6 C5 179.2(2) . .
C1 C2 C3 N1 -178.6(2) . .
C1 C2 C3 C4 2.2(4) . .
C2 C1 C6 O4 -179.6(2) . .
C2 C1 C6 C5 -0.5(4) . .
C2 C3 C4 O3 179.5(3) . .
C2 C3 C4 C5 -1.1(4) . .
C3 C4 C5 C6 -0.8(4) . .
C4 C5 C6 O4 -179.3(3) . .
C4 C5 C6 C1 1.6(4) . .
C6 O4 C7 C8 -93.2(3) . .
C6 O4 C7 C9 90.0(3) . .
C6 C1 C2 C3 -1.4(4) . .
C7 O4 C6 C1 178.0(2) . .
C7 O4 C6 C5 -1.0(4) . .
C7 C9 C10 C11 94.1(3) . .
C8 C7 C9 C8 1.7(3) . 2_556
C8 C7 C9 C10 -176.2(2) . .
C8 C9 C10 C11 -83.7(3) 2_556 .
C9 C7 C8 C9 0.3(4) . 2_556
C9 C10 C11 C12 88.5(3) . .
C9 C10 C11 C16 -89.8(3) . .
C10 C11 C12 O8 1.0(3) . .
C10 C11 C12 C13 -179.3(2) . .
C10 C11 C16 C15 178.7(2) . .
C11 C12 C13 C14 1.2(4) . .
C12 C11 C16 C15 0.3(4) . .
C12 C13 C14 C15 -0.9(4) . .
C12 C13 C14 C19 178.0(2) . .
C13 C14 C15 O7 -178.5(2) . .
C13 C14 C15 C16 0.3(4) . .
C13 C14 C19 C20 -97.2(3) . .
C14 C15 C16 C11 0.0(4) . .
C14 C19 C20 C21 91.7(3) . .
C14 C19 C20 C25 -87.0(3) . .
C15 C14 C19 C20 81.6(3) . .
C16 C11 C12 O8 179.3(2) . .
C16 C11 C12 C13 -0.9(4) . .
C17 O7 C15 C14 -173.1(2) . .
C17 O7 C15 C16 8.2(4) . .
C18 O8 C12 C11 -175.0(3) . .
C18 O8 C12 C13 5.2(4) . .
C19 C14 C15 O7 2.7(3) . .
C19 C14 C15 C16 -178.5(2) . .
C19 C20 C21 O10 2.6(4) . .
C19 C20 C21 C22 -177.8(3) . .
C19 C20 C25 C24 176.9(3) . .
C20 C21 C22 C23 0.7(4) . .
C21 C20 C25 C24 -1.8(4) . .
C21 C22 C23 C24 -1.5(4) . .
C21 C22 C23 C28 176.8(3) . .
C22 C23 C24 O9 -178.3(2) . .
C22 C23 C24 C25 0.6(4) . .
C22 C23 C28 C23 -88.7(3) . 2_556
C23 C24 C25 C20 1.0(4) . .
C24 C23 C28 C23 89.6(3) . 2_556
C25 C20 C21 O10 -178.7(2) . .
C25 C20 C21 C22 0.9(4) . .
C26 O9 C24 C23 -146.5(3) . .
C26 O9 C24 C25 34.6(4) . .
C27 O10 C21 C20 -178.8(3) . .
C27 O10 C21 C22 1.6(5) . .
C28 C23 C24 O9 3.4(4) . .
C28 C23 C24 C25 -177.7(3) . .
C29 C30 C31 C32 174.8(6) . .
C30 C29 C30 C31 -177.1(5) 2_556 .
