#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:38:55 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240774.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_7240774
loop_
_publ_author_name
'George, Nathaniel'
'Ofori, Samuel'
'Parkin, Sean'
'Awuah, Samuel G.'
_publ_section_title
;
 Mild deprotection of the N-tert-butyloxycarbonyl (N-Boc) group using
 oxalyl chloride
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              24017
_journal_page_last               24026
_journal_paper_doi               10.1039/D0RA04110F
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C28 H28 N2 O6) C H2 Cl2'
_chemical_formula_sum            'C57 H58 Cl2 N4 O12'
_chemical_formula_weight         1061.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2017 and CIFFIX/1'
_audit_update_record
;
2020-04-22 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.374(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.791(2)
_cell_length_b                   6.7169(6)
_cell_length_c                   17.0032(16)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      74.59
_cell_measurement_theta_min      3.82
_cell_volume                     2643.5(4)
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25456
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.520
_diffrn_reflns_theta_min         2.671
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       needle
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
; 
Flack 'x' determined using 2011 quotients [(I+)-(I-)]/[(I+)+(I-)] 
[Parsons, Flack and Wagner (2013)]. 
;
_refine_ls_abs_structure_Flack   0.068(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5266
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+1.4710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                4832
_reflns_number_total             5266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra04110f2.cif
_cod_data_source_block           c17058
_cod_depositor_comments          'Adding full bibliography for 7240774.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7240774
_shelx_shelxl_version_number     2017/1
_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   0.635
_shelx_estimated_absorpt_t_max   0.967
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
N1 N 0.24018(8) 0.7694(5) 0.68077(12) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.42556(9) 0.5283(5) 0.66969(12) 0.0224(5) Uani 1 1 d . . . . .
H2 H 0.399931 0.431529 0.662616 0.027 Uiso 1 1 calc R U . . .
O1 O 0.35387(10) 0.4930(5) 0.51625(12) 0.0383(5) Uani 1 1 d . . . . .
O2 O 0.38716(7) 0.7856(5) 0.48027(10) 0.0258(4) Uani 1 1 d . . . . .
O3 O 0.17681(7) 0.7960(4) 0.32539(11) 0.0266(4) Uani 1 1 d . . . . .
O4 O 0.29830(8) 0.7431(5) 0.09829(11) 0.0351(5) Uani 1 1 d . . . . .
O5 O 0.51199(8) 0.6427(5) 0.74113(11) 0.0280(4) Uani 1 1 d . . . . .
O6 O 0.47311(7) 0.3523(4) 0.77435(11) 0.0265(4) Uani 1 1 d . . . . .
C1 C 0.27142(10) 0.7590(5) 0.75936(14) 0.0223(5) Uani 1 1 d . . . . .
C2 C 0.25243(11) 0.7379(5) 0.83086(15) 0.0247(5) Uani 1 1 d . . . . .
H2A H 0.212521 0.725660 0.830069 0.030 Uiso 1 1 calc R U . . .
C3 C 0.29393(12) 0.7355(5) 0.90268(15) 0.0274(6) Uani 1 1 d . . . . .
H3 H 0.282436 0.720982 0.952288 0.033 Uiso 1 1 calc R U . . .
C4 C 0.35304(12) 0.7541(6) 0.90347(15) 0.0283(6) Uani 1 1 d . . . . .
H4 H 0.380729 0.751002 0.953659 0.034 Uiso 1 1 calc R U . . .
C5 C 0.37154(11) 0.7769(6) 0.83278(15) 0.0253(5) Uani 1 1 d . . . . .
H5 H 0.411570 0.787256 0.834113 0.030 Uiso 1 1 calc R U . . .
C6 C 0.33051(10) 0.7844(5) 0.75917(14) 0.0224(5) Uani 1 1 d . . . . .
C7 C 0.33317(11) 0.8204(5) 0.67692(15) 0.0221(5) Uani 1 1 d . . . . .
C8 C 0.27752(11) 0.8095(5) 0.63192(15) 0.0235(5) Uani 1 1 d . . . . .
H8 H 0.266278 0.827091 0.574994 0.028 Uiso 1 1 calc R U . . .
C9 C 0.17741(10) 0.7597(6) 0.65606(16) 0.0265(5) Uani 1 1 d . . . . .
H9A H 0.165526 0.746310 0.597145 0.040 Uiso 1 1 calc R U . . .
H9B H 0.160844 0.881750 0.672800 0.040 Uiso 1 1 calc R U . . .
H9C H 0.163632 0.644528 0.681592 0.040 Uiso 1 1 calc R U . . .
C10 C 0.38672(11) 0.8755(5) 0.64940(15) 0.0245(6) Uani 1 1 d . . . . .
H10A H 0.414677 0.936564 0.695342 0.029 Uiso 1 1 calc R U . . .
H10B H 0.376510 0.977402 0.606377 0.029 Uiso 1 1 calc R U . . .
C11 C 0.41652(10) 0.6989(5) 0.61685(14) 0.0217(5) Uani 1 1 d . . . . .
H11 H 0.455256 0.745700 0.611046 0.026 Uiso 1 1 calc R U . . .
C12 C 0.38219(10) 0.6391(5) 0.53398(15) 0.0225(5) Uani 1 1 d . . . . .
C13 C 0.35676(10) 0.7672(5) 0.39981(14) 0.0220(5) Uani 1 1 d . . . . .
C14 C 0.29682(10) 0.7719(5) 0.37897(14) 0.0221(5) Uani 1 1 d . . . . .
H14 H 0.275250 0.778157 0.419454 0.027 Uiso 1 1 calc R U . . .
C15 C 0.26913(10) 0.7671(5) 0.29766(14) 0.0200(5) Uani 1 1 d . . . . .
C16 C 0.2046(1) 0.7774(5) 0.27350(14) 0.0214(5) Uani 1 1 d . . . . .
C17 C 0.17703(10) 0.7656(5) 0.18727(15) 0.0244(5) Uani 1 1 d . . . . .
H17 H 0.136027 0.768275 0.171659 0.029 Uiso 1 1 calc R U . . .
C18 C 0.20645(11) 0.7513(5) 0.12900(14) 0.0243(5) Uani 1 1 d . . . . .
C19 C 0.17823(12) 0.7390(6) 0.04066(15) 0.0303(6) Uani 1 1 d . . . . .
H19A H 0.188430 0.856919 0.012988 0.046 Uiso 1 1 calc R U . . .
H19B H 0.136198 0.732962 0.033570 0.046 Uiso 1 1 calc R U . . .
H19C H 0.191614 0.619097 0.017674 0.046 Uiso 1 1 calc R U . . .
C20 C 0.27096(11) 0.7500(6) 0.15053(14) 0.0245(5) Uani 1 1 d . . . . .
C21 C 0.3008(1) 0.7578(5) 0.23772(14) 0.0211(5) Uani 1 1 d . . . . .
C22 C 0.36113(10) 0.7561(5) 0.26061(14) 0.0228(5) Uani 1 1 d . . . . .
H22 H 0.382998 0.751773 0.220440 0.027 Uiso 1 1 calc R U . . .
C23 C 0.38907(10) 0.7608(5) 0.34140(14) 0.0231(5) Uani 1 1 d . . . . .
H23 H 0.430080 0.759547 0.356939 0.028 Uiso 1 1 calc R U . . .
C24 C 0.4734(1) 0.5178(6) 0.72986(15) 0.0225(5) Uani 1 1 d . . . . .
C25 C 0.52223(11) 0.3092(6) 0.84310(15) 0.0257(6) Uani 1 1 d . . . . .
C26 C 0.57632(11) 0.2711(6) 0.81269(17) 0.0321(6) Uani 1 1 d . . . . .
H26A H 0.568935 0.164253 0.772375 0.048 Uiso 1 1 calc R U . . .
H26B H 0.607868 0.231731 0.858045 0.048 Uiso 1 1 calc R U . . .
H26C H 0.587127 0.392791 0.787983 0.048 Uiso 1 1 calc R U . . .
C27 C 0.52963(14) 0.4775(6) 0.90477(17) 0.0364(7) Uani 1 1 d . . . . .
H27A H 0.544970 0.595461 0.882979 0.055 Uiso 1 1 calc R U . . .
H27B H 0.556566 0.435831 0.954796 0.055 Uiso 1 1 calc R U . . .
H27C H 0.492124 0.509547 0.916191 0.055 Uiso 1 1 calc R U . . .
C28 C 0.50350(13) 0.1193(6) 0.87751(19) 0.0375(7) Uani 1 1 d . . . . .
H28A H 0.496984 0.015387 0.835939 0.056 Uiso 1 1 calc R U . . .
H28B H 0.467636 0.143429 0.895025 0.056 Uiso 1 1 calc R U . . .
H28C H 0.533738 0.076158 0.923853 0.056 Uiso 1 1 calc R U . . .
C1S C 0.4803(4) 0.1769(14) 0.5129(3) 0.0437(19) Uani 0.399(4) 1 d D U P A -1
H1S1 H 0.441092 0.199348 0.521617 0.052 Uiso 0.399(4) 1 calc R U P A -1
H1S2 H 0.492948 0.041716 0.532600 0.052 Uiso 0.399(4) 1 calc R U P A -1
Cl1S Cl 0.5282(4) 0.3549(16) 0.5674(3) 0.0822(19) Uani 0.399(4) 1 d D U P A -1
Cl2S Cl 0.47873(17) 0.1950(6) 0.40917(16) 0.0624(10) Uani 0.399(4) 1 d D U P A
-1
C1S' C 0.504(2) 0.459(3) 0.5088(13) 0.0437(19) Uani 0.101(4) 1 d D U P A -2
H1S3 H 0.478374 0.554338 0.527792 0.052 Uiso 0.101(4) 1 calc R U P A -2
H1S4 H 0.537178 0.534493 0.497568 0.052 Uiso 0.101(4) 1 calc R U P A -2
Cl1' Cl 0.5295(15) 0.280(4) 0.5844(11) 0.0822(19) Uani 0.101(4) 1 d D U P A -2
Cl2' Cl 0.4662(11) 0.341(4) 0.420(1) 0.0624(10) Uani 0.101(4) 1 d D U P 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 0.0181 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'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
C1 N1 C8 108.5(2) . . ?
C1 N1 C9 124.5(2) . . ?
C8 N1 C9 126.6(2) . . ?
C24 N2 C11 119.6(2) . . ?
C24 N2 H2 120.2 . . ?
C11 N2 H2 120.2 . . ?
C12 O2 C13 119.1(2) . . ?
C24 O6 C25 120.0(2) . . ?
N1 C1 C2 129.8(2) . . ?
N1 C1 C6 107.8(2) . . ?
C2 C1 C6 122.3(2) . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 H2A 121.3 . . ?
C1 C2 H2A 121.3 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C7 134.4(2) . . ?
C1 C6 C7 106.9(2) . . ?
C8 C7 C6 106.3(2) . . ?
C8 C7 C10 128.3(2) . . ?
C6 C7 C10 125.2(2) . . ?
C7 C8 N1 110.4(2) . . ?
C7 C8 H8 124.8 . . ?
N1 C8 H8 124.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 C11 114.5(2) . . ?
C7 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
C7 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C12 109.9(2) . . ?
N2 C11 C10 113.6(2) . . ?
C12 C11 C10 110.1(2) . . ?
N2 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C10 C11 H11 107.7 . . ?
O1 C12 O2 123.8(2) . . ?
O1 C12 C11 127.5(2) . . ?
O2 C12 C11 108.7(2) . . ?
C14 C13 C23 121.6(2) . . ?
C14 C13 O2 121.1(2) . . ?
C23 C13 O2 117.1(2) . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C21 120.9(2) . . ?
C14 C15 C16 119.5(2) . . ?
C21 C15 C16 119.5(2) . . ?
O3 C16 C17 122.4(2) . . ?
O3 C16 C15 119.8(2) . . ?
C17 C16 C15 117.8(2) . . ?
C18 C17 C16 123.6(2) . . ?
C18 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
C17 C18 C20 120.1(2) . . ?
C17 C18 C19 123.7(2) . . ?
C20 C18 C19 116.2(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 121.0(2) . . ?
O4 C20 C18 120.9(2) . . ?
C21 C20 C18 118.0(2) . . ?
C22 C21 C15 119.2(2) . . ?
C22 C21 C20 120.0(2) . . ?
C15 C21 C20 120.8(2) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C13 119.5(2) . . ?
C22 C23 H23 120.2 . . ?
C13 C23 H23 120.2 . . ?
O5 C24 N2 123.7(3) . . ?
O5 C24 O6 125.4(2) . . ?
N2 C24 O6 110.9(2) . . ?
O6 C25 C28 102.8(2) . . ?
O6 C25 C26 110.0(2) . . ?
C28 C25 C26 109.8(3) . . ?
O6 C25 C27 110.1(2) . . ?
C28 C25 C27 110.9(2) . . ?
C26 C25 C27 112.8(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1S C1S Cl2S 110.0(5) . . ?
Cl1S C1S H1S1 109.7 . . ?
Cl2S C1S H1S1 109.7 . . ?
Cl1S C1S H1S2 109.7 . . ?
Cl2S C1S H1S2 109.7 . . ?
H1S1 C1S H1S2 108.2 . . ?
Cl2' C1S' Cl1' 109.9(5) . . ?
Cl2' C1S' H1S3 109.7 . . ?
Cl1' C1S' H1S3 109.7 . . ?
Cl2' C1S' H1S4 109.7 . . ?
Cl1' C1S' H1S4 109.7 . . ?
H1S3 C1S' H1S4 108.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.372(3) . ?
N1 C8 1.376(3) . ?
N1 C9 1.456(3) . ?
N2 C24 1.345(3) . ?
N2 C11 1.442(3) . ?
N2 H2 0.8800 . ?
O1 C12 1.189(4) . ?
O2 C12 1.366(3) . ?
O2 C13 1.397(3) . ?
O3 C16 1.225(3) . ?
O4 C20 1.217(3) . ?
O5 C24 1.226(3) . ?
O6 C24 1.345(3) . ?
O6 C25 1.478(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.417(3) . ?
C2 C3 1.382(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.409(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.435(3) . ?
C7 C8 1.369(4) . ?
C7 C10 1.502(3) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.548(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.510(3) . ?
C11 H11 1.0000 . ?
C13 C14 1.388(3) . ?
C13 C23 1.390(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C21 1.402(3) . ?
C15 C16 1.496(3) . ?
C16 C17 1.463(3) . ?
C17 C18 1.342(4) . ?
C17 H17 0.9500 . ?
C18 C20 1.493(3) . ?
C18 C19 1.499(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.489(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C28 1.513(4) . ?
C25 C26 1.516(4) . ?
C25 C27 1.524(4) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1S Cl1S 1.760(6) . ?
C1S Cl2S 1.760(6) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C1S' Cl2' 1.760(6) . ?
C1S' Cl1' 1.760(6) . ?
C1S' H1S3 0.9900 . ?
C1S' H1S4 0.9900 . ?
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
_geom_hbond_publ_flag
N2 H2 O3 0.88 2.09 2.910(3) 154.3 4_546 yes
C9 H9A O1 0.98 2.50 3.254(3) 133.2 4_556 yes
C23 H23 O5 0.95 2.52 3.109(3) 120.1 2_656 yes
C26 H26C O5 0.98 2.45 3.032(4) 117.9 . yes
C27 H27A O5 0.98 2.38 2.934(4) 115.3 . yes
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
_geom_torsion_publ_flag
C8 N1 C1 C2 174.2(3) . . . . ?
C9 N1 C1 C2 0.0(5) . . . . ?
C8 N1 C1 C6 -2.7(3) . . . . ?
C9 N1 C1 C6 -176.9(3) . . . . ?
N1 C1 C2 C3 -178.8(3) . . . . ?
C6 C1 C2 C3 -2.2(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
C4 C5 C6 C7 174.5(3) . . . . ?
N1 C1 C6 C5 -179.1(3) . . . . ?
C2 C1 C6 C5 3.7(4) . . . . ?
N1 C1 C6 C7 2.8(3) . . . . ?
C2 C1 C6 C7 -174.5(3) . . . . ?
C5 C6 C7 C8 -179.5(3) . . . . ?
C1 C6 C7 C8 -1.8(3) . . . . ?
C5 C6 C7 C10 -4.0(5) . . . . ?
C1 C6 C7 C10 173.7(3) . . . . ?
C6 C7 C8 N1 0.2(3) . . . . ?
C10 C7 C8 N1 -175.1(3) . . . . ?
C1 N1 C8 C7 1.6(3) . . . . ?
C9 N1 C8 C7 175.7(3) . . . . ?
C8 C7 C10 C11 -87.3(3) . . . . ?
C6 C7 C10 C11 98.3(3) . . . . ?
C24 N2 C11 C12 149.9(2) . . . . ?
C24 N2 C11 C10 -86.2(3) . . . . ?
C7 C10 C11 N2 -49.5(3) . . . . ?
C7 C10 C11 C12 74.3(3) . . . . ?
C13 O2 C12 O1 1.1(4) . . . . ?
C13 O2 C12 C11 -177.2(2) . . . . ?
N2 C11 C12 O1 17.6(4) . . . . ?
C10 C11 C12 O1 -108.3(3) . . . . ?
N2 C11 C12 O2 -164.1(2) . . . . ?
C10 C11 C12 O2 69.9(2) . . . . ?
C12 O2 C13 C14 65.8(4) . . . . ?
C12 O2 C13 C23 -119.4(3) . . . . ?
C23 C13 C14 C15 0.9(4) . . . . ?
O2 C13 C14 C15 175.5(2) . . . . ?
C13 C14 C15 C21 0.0(4) . . . . ?
C13 C14 C15 C16 -178.4(3) . . . . ?
C14 C15 C16 O3 2.2(4) . . . . ?
C21 C15 C16 O3 -176.2(3) . . . . ?
C14 C15 C16 C17 -178.1(2) . . . . ?
C21 C15 C16 C17 3.5(4) . . . . ?
O3 C16 C17 C18 177.9(3) . . . . ?
C15 C16 C17 C18 -1.8(4) . . . . ?
C16 C17 C18 C20 -1.0(4) . . . . ?
C16 C17 C18 C19 179.9(3) . . . . ?
C17 C18 C20 O4 -177.8(3) . . . . ?
C19 C18 C20 O4 1.4(4) . . . . ?
C17 C18 C20 C21 2.1(4) . . . . ?
C19 C18 C20 C21 -178.8(2) . . . . ?
C14 C15 C21 C22 -0.9(4) . . . . ?
C16 C15 C21 C22 177.5(3) . . . . ?
C14 C15 C21 C20 179.2(3) . . . . ?
C16 C15 C21 C20 -2.5(4) . . . . ?
O4 C20 C21 C22 -0.4(5) . . . . ?
C18 C20 C21 C22 179.8(3) . . . . ?
O4 C20 C21 C15 179.6(3) . . . . ?
C18 C20 C21 C15 -0.3(4) . . . . ?
C15 C21 C22 C23 0.9(4) . . . . ?
C20 C21 C22 C23 -179.2(3) . . . . ?
C21 C22 C23 C13 0.0(4) . . . . ?
C14 C13 C23 C22 -0.9(5) . . . . ?
O2 C13 C23 C22 -175.7(2) . . . . ?
C11 N2 C24 O5 -3.2(4) . . . . ?
C11 N2 C24 O6 177.6(2) . . . . ?
C25 O6 C24 O5 -0.2(4) . . . . ?
C25 O6 C24 N2 179.0(2) . . . . ?
C24 O6 C25 C28 177.7(2) . . . . ?
C24 O6 C25 C26 -65.4(3) . . . . ?
C24 O6 C25 C27 59.5(3) . . . . ?
