#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/21/7122103.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_7122103
loop_
_publ_author_name
'Morgan, Lewis C. F.'
'Kim, Yejin'
'Blandy, Jack N.'
'Murray, Claire A.'
'Christensen, Kirsten E.'
'Thompson, Amber L.'
_publ_section_title
;
 Unexpected behaviour in derivatives of Barluenga's reagent,
 Hal(Coll)₂X (Coll = 2,4,6-trimethyl pyridine, collidine; Hal =
 I, Br; X = PF₆, ClO₄ & BF₄).
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9849
_journal_page_last               9852
_journal_paper_doi               10.1039/c8cc05430d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C16 H22 Br1 N2, Cl O4'
_chemical_formula_sum            'C16 H22 Br Cl N2 O4'
_chemical_formula_weight         421.72
_chemical_melting_point          ?
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2018-06-20
_audit_creation_method           CRYSTALS_ver_14.61_build_6156
_audit_update_record
;
2018-07-05 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.217(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   27.3108(5)
_cell_length_b                   11.0568(1)
_cell_length_c                   23.5758(4)
_cell_measurement_reflns_used    15897
_cell_measurement_temperature    300
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     5669.4(3)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Refined from known structure'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34084
_diffrn_reflns_theta_full        76.118
_diffrn_reflns_theta_max         76.118
_diffrn_reflns_theta_min         3.943
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.457
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5906
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0016640
_refine_ls_shift/su_mean         0.0000573
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 2.92P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0941
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0941
_reflns_limit_h_max              27
_reflns_limit_h_min              -34
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                5337
_reflns_number_total             5906
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   4.57
_oxford_diffrn_Wilson_scale      0.49
_oxford_refine_ls_r_factor_ref   0.0372
_oxford_refine_ls_scale          1.497(6)
_oxford_reflns_number_all        5906
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 126lcm18
_cod_data_source_file            c8cc05430d2.cif
_cod_data_source_block           BrColl2ClO4-I-300K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7122093--7122107.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C16 H22 Br1 Cl1 N2 O4'
_cod_database_code               7122103
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Br1 Br 0.5000 0.0000 0.5000 0.0513 1.0000 Uani S .
N11 N 0.57344(7) 0.10967(16) 0.58125(8) 0.0506 1.0000 Uani . .
C12 C 0.57950(9) 0.2237(2) 0.56540(11) 0.0548 1.0000 Uani . .
C13 C 0.63051(10) 0.2910(2) 0.61554(12) 0.0596 1.0000 Uani . .
C14 C 0.67500(10) 0.2451(2) 0.68295(12) 0.0597 1.0000 Uani . .
C15 C 0.66605(10) 0.1293(2) 0.69756(11) 0.0603 1.0000 Uani . .
C16 C 0.61540(10) 0.0627(2) 0.64699(11) 0.0549 1.0000 Uani . .
C17 C 0.52958(11) 0.2740(2) 0.49340(13) 0.0692 1.0000 Uani . .
C18 C 0.73041(12) 0.3179(3) 0.73841(15) 0.0798 1.0000 Uani . .
C19 C 0.60390(13) -0.0617(2) 0.66271(13) 0.0722 1.0000 Uani . .
Br2 Br 0.797343(10) 0.04941(2) 0.645187(11) 0.0589 1.0000 Uani . .
N21 N 0.72842(8) 0.16494(18) 0.56597(10) 0.0587 1.0000 Uani . .
C22 C 0.67534(11) 0.1162(2) 0.50895(13) 0.0696 1.0000 Uani . .
C23 C 0.63165(12) 0.1906(3) 0.45434(14) 0.0714 1.0000 Uani . .
C24 C 0.64075(11) 0.3137(2) 0.45595(13) 0.0657 1.0000 Uani . .
C25 C 0.69537(12) 0.3591(2) 0.51495(14) 0.0663 1.0000 Uani . .
C26 C 0.73884(11) 0.2853(2) 0.56986(12) 0.0603 1.0000 Uani . .
C27 C 0.66596(16) -0.0166(3) 0.5073(2) 0.1144 1.0000 Uani . .
C28 C 0.59284(14) 0.3935(3) 0.39590(16) 0.0835 1.0000 Uani . .
C29 C 0.79737(13) 0.3358(3) 0.63467(15) 0.0802 1.0000 Uani . .
N31 N 0.87053(8) -0.06687(18) 0.72366(10) 0.0570 1.0000 Uani . .
C32 C 0.91218(11) -0.0253(2) 0.79080(12) 0.0617 1.0000 Uani . .
C33 C 0.96185(11) -0.0953(3) 0.83986(12) 0.0661 1.0000 Uani . .
C34 C 0.97057(10) -0.2085(3) 0.82234(13) 0.0652 1.0000 Uani . .
C35 C 0.92680(11) -0.2486(2) 0.75329(13) 0.0660 1.0000 Uani . .
C36 C 0.87681(10) -0.1782(2) 0.70465(12) 0.0616 1.0000 Uani . .
C37 C 0.90232(14) 0.0975(3) 0.80954(15) 0.0868 1.0000 Uani . .
C38 C 1.02536(13) -0.2854(3) 0.87576(16) 0.0858 1.0000 Uani . .
C39 C 0.82838(13) -0.2223(3) 0.63011(15) 0.0824 1.0000 Uani . .
Cl1 Cl 0.65410(3) 0.64028(5) 0.56560(3) 0.0634 1.0000 Uani . .
O11 O 0.64043(14) 0.7519(2) 0.58276(15) 0.1093 1.0000 Uani . .
O12 O 0.60044(10) 0.5662(2) 0.52651(13) 0.0936 1.0000 Uani . .
O13 O 0.67384(12) 0.6623(2) 0.52265(13) 0.0963 1.0000 Uani . .
O14 O 0.70082(12) 0.5765(2) 0.62811(12) 0.1039 1.0000 Uani . .
Cl2 Cl 0.5000 0.09892(10) 0.2500 0.0884 1.0000 Uani S T
H231 H 0.5953 0.1558 0.4159 0.0854 1.0000 Uiso R .
H251 H 0.7037 0.4400 0.5178 0.0782 1.0000 Uiso R .
H271 H 0.6688 -0.0402 0.5476 0.1705 1.0000 Uiso R .
H272 H 0.6970 -0.0583 0.5082 0.1705 1.0000 Uiso R .
H273 H 0.6270 -0.0374 0.4658 0.1708 1.0000 Uiso R .
H281 H 0.6006 0.4748 0.4094 0.1256 1.0000 Uiso R .
H282 H 0.5927 0.3826 0.3556 0.1247 1.0000 Uiso R .
H283 H 0.5543 0.3711 0.3829 0.1249 1.0000 Uiso R .
H291 H 0.8007 0.3127 0.6757 0.1195 1.0000 Uiso R .
H292 H 0.8317 0.3037 0.6385 0.1196 1.0000 Uiso R .
H293 H 0.7978 0.4219 0.6326 0.1202 1.0000 Uiso R .
H331 H 0.9912 -0.0679 0.8867 0.0794 1.0000 Uiso R .
H351 H 0.9314 -0.3238 0.7396 0.0787 1.0000 Uiso R .
H371 H 0.8610 0.1030 0.7940 0.1297 1.0000 Uiso R .
H372 H 0.9097 0.1601 0.7872 0.1294 1.0000 Uiso R .
H373 H 0.9296 0.1055 0.8593 0.1296 1.0000 Uiso R .
H381 H 1.0283 -0.2956 0.9175 0.1290 1.0000 Uiso R .
H382 H 1.0617 -0.2488 0.8884 0.1291 1.0000 Uiso R .
H383 H 1.0227 -0.3633 0.8568 0.1291 1.0000 Uiso R .
H391 H 0.7893 -0.2208 0.6210 0.1224 1.0000 Uiso R .
H392 H 0.8257 -0.1737 0.5943 0.1226 1.0000 Uiso R .
H393 H 0.8368 -0.3040 0.6245 0.1226 1.0000 Uiso R .
H131 H 0.6341 0.3698 0.6030 0.0706 1.0000 Uiso R .
H151 H 0.6952 0.0958 0.7429 0.0720 1.0000 Uiso R .
H171 H 0.5414 0.3562 0.4928 0.1043 1.0000 Uiso R .
H172 H 0.5253 0.2265 0.4555 0.1030 1.0000 Uiso R .
H173 H 0.4908 0.2733 0.4859 0.1029 1.0000 Uiso R .
H181 H 0.7296 0.3320 0.7770 0.1207 1.0000 Uiso R .
H182 H 0.7310 0.3936 0.7197 0.1196 1.0000 Uiso R .
H183 H 0.7670 0.2755 0.7550 0.1199 1.0000 Uiso R .
H191 H 0.5646 -0.0646 0.6536 0.1074 1.0000 Uiso R .
H192 H 0.6044 -0.1199 0.6322 0.1079 1.0000 Uiso R .
H193 H 0.6353 -0.0804 0.7115 0.1074 1.0000 Uiso R .
O21 O 0.4834(2) 0.1684(6) 0.2823(3) 0.2340 1.0000 Uani . .
O22 O 0.4490(2) 0.0271(3) 0.20049(18) 0.1818 1.0000 Uani . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 2_656 Br1 N11 . 179.995 yes
Br1 . N11 C12 . 119.28(13) yes
Br1 . N11 C16 . 119.77(15) yes
C12 . N11 C16 . 120.85(19) yes
N11 . C12 C13 . 119.69(19) yes
N11 . C12 C17 . 118.6(2) yes
C13 . C12 C17 . 121.7(2) yes
C12 . C13 C14 . 121.0(2) yes
C12 . C13 H131 . 118.2 no
C14 . C13 H131 . 120.8 no
C13 . C14 C15 . 117.3(2) yes
C13 . C14 C18 . 121.6(2) yes
C15 . C14 C18 . 121.0(2) yes
C14 . C15 C16 . 121.1(2) yes
C14 . C15 H151 . 119.4 no
C16 . C15 H151 . 119.5 no
C15 . C16 N11 . 119.9(2) yes
C15 . C16 C19 . 121.81(19) yes
N11 . C16 C19 . 118.3(2) yes
C12 . C17 H171 . 106.4 no
C12 . C17 H172 . 111.0 no
H171 . C17 H172 . 110.2 no
C12 . C17 H173 . 110.6 no
H171 . C17 H173 . 110.3 no
H172 . C17 H173 . 108.4 no
C14 . C18 H181 . 109.4 no
C14 . C18 H182 . 111.0 no
H181 . C18 H182 . 108.6 no
C14 . C18 H183 . 110.5 no
H181 . C18 H183 . 108.7 no
H182 . C18 H183 . 108.6 no
C16 . C19 H191 . 110.3 no
C16 . C19 H192 . 108.9 no
H191 . C19 H192 . 109.1 no
C16 . C19 H193 . 109.0 no
H191 . C19 H193 . 109.3 no
H192 . C19 H193 . 110.2 no
N21 . Br2 N31 . 176.76(7) yes
Br2 . N21 C22 . 119.01(17) yes
Br2 . N21 C26 . 119.97(15) yes
C22 . N21 C26 . 120.9(2) yes
N21 . C22 C23 . 119.4(2) yes
N21 . C22 C27 . 118.9(2) yes
C23 . C22 C27 . 121.8(2) yes
C22 . C23 C24 . 121.6(2) yes
C22 . C23 H231 . 118.3 no
C24 . C23 H231 . 120.2 no
C23 . C24 C25 . 117.0(2) yes
C23 . C24 C28 . 120.9(3) yes
C25 . C24 C28 . 122.1(3) yes
C24 . C25 C26 . 121.6(2) yes
C24 . C25 H251 . 120.0 no
C26 . C25 H251 . 118.4 no
C25 . C26 N21 . 119.6(2) yes
C25 . C26 C29 . 121.3(2) yes
N21 . C26 C29 . 119.1(2) yes
C22 . C27 H271 . 109.8 no
C22 . C27 H272 . 110.0 no
H271 . C27 H272 . 108.2 no
C22 . C27 H273 . 109.8 no
H271 . C27 H273 . 109.4 no
H272 . C27 H273 . 109.7 no
C24 . C28 H281 . 110.8 no
C24 . C28 H282 . 109.9 no
H281 . C28 H282 . 108.9 no
C24 . C28 H283 . 108.7 no
H281 . C28 H283 . 110.2 no
H282 . C28 H283 . 108.3 no
C26 . C29 H291 . 108.9 no
C26 . C29 H292 . 109.8 no
H291 . C29 H292 . 108.7 no
C26 . C29 H293 . 111.0 no
H291 . C29 H293 . 108.8 no
H292 . C29 H293 . 109.6 no
Br2 . N31 C32 . 119.37(17) yes
Br2 . N31 C36 . 119.83(15) yes
C32 . N31 C36 . 120.7(2) yes
N31 . C32 C33 . 119.8(2) yes
N31 . C32 C37 . 118.5(2) yes
C33 . C32 C37 . 121.6(2) yes
C32 . C33 C34 . 121.4(2) yes
C32 . C33 H331 . 121.0 no
C34 . C33 H331 . 117.6 no
C33 . C34 C35 . 117.3(2) yes
C33 . C34 C38 . 121.6(2) yes
C35 . C34 C38 . 121.1(3) yes
C34 . C35 C36 . 120.9(2) yes
C34 . C35 H351 . 119.6 no
C36 . C35 H351 . 119.5 no
C35 . C36 N31 . 119.9(2) yes
C35 . C36 C39 . 121.2(2) yes
N31 . C36 C39 . 118.9(2) yes
C32 . C37 H371 . 109.0 no
C32 . C37 H372 . 110.7 no
H371 . C37 H372 . 109.6 no
C32 . C37 H373 . 107.7 no
H371 . C37 H373 . 109.7 no
H372 . C37 H373 . 110.1 no
C34 . C38 H381 . 110.7 no
C34 . C38 H382 . 110.3 no
H381 . C38 H382 . 108.4 no
C34 . C38 H383 . 111.3 no
H381 . C38 H383 . 108.4 no
H382 . C38 H383 . 107.7 no
C36 . C39 H391 . 109.4 no
C36 . C39 H392 . 112.8 no
H391 . C39 H392 . 108.1 no
C36 . C39 H393 . 110.6 no
H391 . C39 H393 . 108.4 no
H392 . C39 H393 . 107.5 no
O11 . Cl1 O12 . 109.85(17) yes
O11 . Cl1 O13 . 109.38(16) yes
O12 . Cl1 O13 . 108.72(16) yes
O11 . Cl1 O14 . 111.22(16) yes
O12 . Cl1 O14 . 108.18(15) yes
O13 . Cl1 O14 . 109.44(17) yes
O22 6_655 Cl2 O21 6_655 106.9(3) yes
O22 6_655 Cl2 O21 . 111.0(3) yes
O21 6_655 Cl2 O21 . 110.0(6) yes
O22 6_655 Cl2 O22 . 111.0(3) yes
O21 6_655 Cl2 O22 . 111.0(3) yes
O21 . Cl2 O22 . 106.9(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 N11 2_656 2.1248(17) yes
Br1 N11 . 2.1248(17) yes
N11 C12 . 1.353(3) yes
N11 C16 . 1.355(2) yes
C12 C13 . 1.379(3) yes
C12 C17 . 1.500(3) yes
C13 C14 . 1.387(3) yes
C13 H131 . 0.943 no
C14 C15 . 1.385(4) yes
C14 C18 . 1.501(3) yes
C15 C16 . 1.372(3) yes
C15 H151 . 0.939 no
C16 C19 . 1.506(3) yes
C17 H171 . 0.968 no
C17 H172 . 0.981 no
C17 H173 . 0.962 no
C18 H181 . 0.936 no
C18 H182 . 0.951 no
C18 H183 . 0.948 no
C19 H191 . 0.960 no
C19 H192 . 0.972 no
C19 H193 . 0.953 no
Br2 N21 . 2.1000(19) yes
Br2 N31 . 2.1443(19) yes
N21 C22 . 1.357(3) yes
N21 C26 . 1.352(3) yes
C22 C23 . 1.379(4) yes
C22 C27 . 1.486(4) yes
C23 C24 . 1.380(4) yes
C23 H231 . 0.930 no
C24 C25 . 1.379(4) yes
C24 C28 . 1.502(4) yes
C25 C26 . 1.376(4) yes
C25 H251 . 0.915 no
C26 C29 . 1.499(3) yes
C27 H271 . 0.944 no
C27 H272 . 0.952 no
C27 H273 . 0.939 no
C28 H281 . 0.934 no
C28 H282 . 0.956 no
C28 H283 . 0.935 no
C29 H291 . 0.952 no
C29 H292 . 0.955 no
C29 H293 . 0.954 no
N31 C32 . 1.354(3) yes
N31 C36 . 1.356(3) yes
C32 C33 . 1.371(4) yes
C32 C37 . 1.501(4) yes
C33 C34 . 1.383(4) yes
C33 H331 . 0.941 no
C34 C35 . 1.386(3) yes
C34 C38 . 1.506(4) yes
C35 C36 . 1.375(3) yes
C35 H351 . 0.927 no
C36 C39 . 1.505(3) yes
C37 H371 . 0.954 no
C37 H372 . 0.962 no
C37 H373 . 0.938 no
C38 H381 . 0.946 no
C38 H382 . 0.939 no
C38 H383 . 0.952 no
C39 H391 . 0.951 no
C39 H392 . 0.966 no
C39 H393 . 0.961 no
Cl1 O11 . 1.417(2) yes
Cl1 O12 . 1.426(2) yes
Cl1 O13 . 1.427(2) yes
Cl1 O14 . 1.422(2) yes
Cl2 O22 6_655 1.402(3) yes
Cl2 O21 6_655 1.339(4) yes
Cl2 O21 . 1.339(4) yes
Cl2 O22 . 1.402(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C35 H351 O22 7_545 177 0.93 2.58 3.509(4) yes
C19 H192 O11 1_545 161 0.97 2.39 3.327(4) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188984
