#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/20/7122099.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_7122099
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                 126.930(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   26.7649(4)
_cell_length_b                   10.8741(1)
_cell_length_c                   23.3335(3)
_cell_measurement_reflns_used    21564
_cell_measurement_temperature    100
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     5428.59(19)
_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      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_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            32349
_diffrn_reflns_theta_full        74.600
_diffrn_reflns_theta_max         76.122
_diffrn_reflns_theta_min         4.001
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.654
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.548
_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         0.72
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.0024402
_refine_ls_shift/su_mean         0.0000916
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 9.20P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0666
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0666
_reflns_limit_h_max              26
_reflns_limit_h_min              -33
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                5559
_reflns_number_total             5654
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0255
_oxford_refine_ls_scale          1.345(4)
_oxford_reflns_number_all        5654
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 127lcm18
_cod_data_source_file            c8cc05430d2.cif
_cod_data_source_block           BrColl2ClO4-I-100K
_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               7122099
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 0.0160 1.0000 Uani S .
N11 N 0.57353(6) 0.11247(13) 0.58171(7) 0.0166 1.0000 Uani . .
C12 C 0.58119(7) 0.22683(16) 0.56508(9) 0.0177 1.0000 Uani . .
C13 C 0.63308(8) 0.29598(16) 0.61583(9) 0.0197 1.0000 Uani . .
C14 C 0.67701(8) 0.24971(16) 0.68464(9) 0.0196 1.0000 Uani . .
C15 C 0.66639(8) 0.13345(16) 0.70024(9) 0.0202 1.0000 Uani . .
C16 C 0.61438(8) 0.06564(16) 0.64861(9) 0.0185 1.0000 Uani . .
C17 C 0.53104(8) 0.27784(17) 0.49229(9) 0.0219 1.0000 Uani . .
C18 C 0.73326(8) 0.32351(18) 0.74083(10) 0.0253 1.0000 Uani . .
C19 C 0.60055(9) -0.05761(16) 0.66474(9) 0.0243 1.0000 Uani . .
Br2 Br 0.796749(7) 0.052032(15) 0.644885(8) 0.0178 1.0000 Uani . .
N21 N 0.72823(6) 0.17017(14) 0.56491(7) 0.0187 1.0000 Uani . .
C22 C 0.67505(8) 0.12072(17) 0.50639(9) 0.0227 1.0000 Uani . .
C23 C 0.63082(8) 0.19675(17) 0.45137(9) 0.0226 1.0000 Uani . .
C24 C 0.64015(8) 0.32306(17) 0.45405(9) 0.0209 1.0000 Uani . .
C25 C 0.69546(8) 0.36985(16) 0.51435(9) 0.0211 1.0000 Uani . .
C26 C 0.73899(8) 0.29285(16) 0.56994(9) 0.0191 1.0000 Uani . .
C27 C 0.66608(10) -0.01596(19) 0.50307(12) 0.0384 1.0000 Uani . .
C28 C 0.59169(9) 0.40451(18) 0.39377(10) 0.0260 1.0000 Uani . .
C29 C 0.79784(8) 0.34280(18) 0.63642(10) 0.0258 1.0000 Uani . .
N31 N 0.86978(6) -0.06775(13) 0.72395(7) 0.0177 1.0000 Uani . .
C32 C 0.91077(8) -0.02690(17) 0.79235(9) 0.0197 1.0000 Uani . .
C33 C 0.96140(8) -0.09877(17) 0.84237(9) 0.0211 1.0000 Uani . .
C34 C 0.97168(8) -0.21246(17) 0.82354(9) 0.0213 1.0000 Uani . .
C35 C 0.92818(8) -0.25172(16) 0.75301(9) 0.0211 1.0000 Uani . .
C36 C 0.87704(8) -0.17910(16) 0.70384(9) 0.0201 1.0000 Uani . .
C37 C 0.89925(9) 0.09574(18) 0.81181(9) 0.0266 1.0000 Uani . .
C38 C 1.02737(8) -0.28966(19) 0.87723(10) 0.0272 1.0000 Uani . .
C39 C 0.82888(8) -0.22230(18) 0.62853(9) 0.0258 1.0000 Uani . .
Cl1 Cl 0.652739(17) 0.64747(3) 0.56374(2) 0.0188 1.0000 Uani . .
O11 O 0.63771(7) 0.76102(13) 0.58189(8) 0.0316 1.0000 Uani . .
O12 O 0.59775(6) 0.57043(13) 0.52384(7) 0.0279 1.0000 Uani . .
O13 O 0.67373(6) 0.67300(12) 0.52069(7) 0.0266 1.0000 Uani . .
O14 O 0.70149(6) 0.58380(13) 0.62838(7) 0.0299 1.0000 Uani . .
Cl2 Cl 0.5000 0.10899(6) 0.2500 0.0264 1.0000 Uani S T
H231 H 0.5939 0.1626 0.4123 0.0275 1.0000 Uiso R .
H251 H 0.7032 0.4541 0.5179 0.0234 1.0000 Uiso R .
H271 H 0.6658 -0.0393 0.5430 0.0584 1.0000 Uiso R .
H272 H 0.6988 -0.0588 0.5069 0.0586 1.0000 Uiso R .
H273 H 0.6272 -0.0369 0.4602 0.0590 1.0000 Uiso R .
H281 H 0.6030 0.4893 0.4057 0.0390 1.0000 Uiso R .
H282 H 0.5892 0.3895 0.3522 0.0387 1.0000 Uiso R .
H283 H 0.5519 0.3909 0.3825 0.0399 1.0000 Uiso R .
H291 H 0.8015 0.3169 0.6772 0.0391 1.0000 Uiso R .
H292 H 0.8333 0.3163 0.6396 0.0385 1.0000 Uiso R .
H293 H 0.7973 0.4303 0.6340 0.0392 1.0000 Uiso R .
H331 H 0.9882 -0.0707 0.8894 0.0251 1.0000 Uiso R .
H351 H 0.9335 -0.3280 0.7399 0.0250 1.0000 Uiso R .
H371 H 0.8566 0.1007 0.7976 0.0389 1.0000 Uiso R .
H372 H 0.9067 0.1610 0.7894 0.0390 1.0000 Uiso R .
H373 H 0.9255 0.1058 0.8623 0.0398 1.0000 Uiso R .
H381 H 1.0284 -0.2979 0.9194 0.0413 1.0000 Uiso R .
H382 H 1.0655 -0.2520 0.8902 0.0417 1.0000 Uiso R .
H383 H 1.0237 -0.3704 0.8586 0.0417 1.0000 Uiso R .
H391 H 0.7879 -0.2230 0.6173 0.0385 1.0000 Uiso R .
H392 H 0.8283 -0.1721 0.5932 0.0388 1.0000 Uiso R .
H393 H 0.8378 -0.3047 0.6234 0.0384 1.0000 Uiso R .
H131 H 0.6381 0.3740 0.6044 0.0235 1.0000 Uiso R .
H151 H 0.6932 0.1015 0.7461 0.0243 1.0000 Uiso R .
H171 H 0.5413 0.3594 0.4884 0.0318 1.0000 Uiso R .
H172 H 0.5268 0.2277 0.4550 0.0317 1.0000 Uiso R .
H173 H 0.4920 0.2799 0.4863 0.0318 1.0000 Uiso R .
H181 H 0.7302 0.3445 0.7793 0.0384 1.0000 Uiso R .
H182 H 0.7350 0.3976 0.7210 0.0380 1.0000 Uiso R .
H183 H 0.7708 0.2778 0.7602 0.0385 1.0000 Uiso R .
H191 H 0.5593 -0.0591 0.6551 0.0359 1.0000 Uiso R .
H192 H 0.6038 -0.1202 0.6382 0.0372 1.0000 Uiso R .
H193 H 0.6292 -0.0742 0.7142 0.0376 1.0000 Uiso R .
O21 O 0.48471(8) 0.1847(2) 0.28725(10) 0.0541 1.0000 Uani . .
O22 O 0.44665(9) 0.03294(16) 0.19953(9) 0.0508 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 . 119.38(11) yes
Br1 . N11 C16 . 119.28(11) yes
C12 . N11 C16 . 121.21(14) yes
N11 . C12 C13 . 119.99(15) yes
N11 . C12 C17 . 118.49(15) yes
C13 . C12 C17 . 121.46(15) yes
C12 . C13 C14 . 120.46(16) yes
C12 . C13 H131 . 119.8 no
C14 . C13 H131 . 119.8 no
C13 . C14 C15 . 117.75(16) yes
C13 . C14 C18 . 121.44(16) yes
C15 . C14 C18 . 120.80(16) yes
C14 . C15 C16 . 120.85(15) yes
C14 . C15 H151 . 120.3 no
C16 . C15 H151 . 118.8 no
C15 . C16 N11 . 119.67(15) yes
C15 . C16 C19 . 121.94(15) yes
N11 . C16 C19 . 118.37(15) yes
C12 . C17 H171 . 109.9 no
C12 . C17 H172 . 110.4 no
H171 . C17 H172 . 108.8 no
C12 . C17 H173 . 108.9 no
H171 . C17 H173 . 108.3 no
H172 . C17 H173 . 110.4 no
C14 . C18 H181 . 109.5 no
C14 . C18 H182 . 110.3 no
H181 . C18 H182 . 107.8 no
C14 . C18 H183 . 110.6 no
H181 . C18 H183 . 109.3 no
H182 . C18 H183 . 109.3 no
C16 . C19 H191 . 111.7 no
C16 . C19 H192 . 109.9 no
H191 . C19 H192 . 111.5 no
C16 . C19 H193 . 109.7 no
H191 . C19 H193 . 104.5 no
H192 . C19 H193 . 109.4 no
N21 . Br2 N31 . 176.56(5) yes
Br2 . N21 C22 . 118.74(12) yes
Br2 . N21 C26 . 120.01(11) yes
C22 . N21 C26 . 121.12(15) yes
N21 . C22 C23 . 119.53(16) yes
N21 . C22 C27 . 118.87(16) yes
C23 . C22 C27 . 121.60(16) yes
C22 . C23 C24 . 121.26(16) yes
C22 . C23 H231 . 119.0 no
C24 . C23 H231 . 119.7 no
C23 . C24 C25 . 117.45(16) yes
C23 . C24 C28 . 120.65(16) yes
C25 . C24 C28 . 121.90(17) yes
C24 . C25 C26 . 120.76(16) yes
C24 . C25 H251 . 119.7 no
C26 . C25 H251 . 119.6 no
C25 . C26 N21 . 119.85(15) yes
C25 . C26 C29 . 121.26(16) yes
N21 . C26 C29 . 118.88(15) yes
C22 . C27 H271 . 107.6 no
C22 . C27 H272 . 111.9 no
H271 . C27 H272 . 108.7 no
C22 . C27 H273 . 109.6 no
H271 . C27 H273 . 108.5 no
H272 . C27 H273 . 110.5 no
C24 . C28 H281 . 110.6 no
C24 . C28 H282 . 110.4 no
H281 . C28 H282 . 106.2 no
C24 . C28 H283 . 111.4 no
H281 . C28 H283 . 109.8 no
H282 . C28 H283 . 108.4 no
C26 . C29 H291 . 110.2 no
C26 . C29 H292 . 110.5 no
H291 . C29 H292 . 109.7 no
C26 . C29 H293 . 109.4 no
H291 . C29 H293 . 110.3 no
H292 . C29 H293 . 106.7 no
Br2 . N31 C32 . 119.21(12) yes
Br2 . N31 C36 . 119.48(11) yes
C32 . N31 C36 . 121.13(15) yes
N31 . C32 C33 . 119.83(16) yes
N31 . C32 C37 . 118.62(15) yes
C33 . C32 C37 . 121.54(15) yes
C32 . C33 C34 . 120.98(16) yes
C32 . C33 H331 . 118.7 no
C34 . C33 H331 . 120.3 no
C33 . C34 C35 . 117.43(16) yes
C33 . C34 C38 . 121.22(16) yes
C35 . C34 C38 . 121.35(17) yes
C34 . C35 C36 . 120.73(16) yes
C34 . C35 H351 . 118.7 no
C36 . C35 H351 . 120.6 no
C35 . C36 N31 . 119.86(15) yes
C35 . C36 C39 . 121.13(16) yes
N31 . C36 C39 . 119.01(15) yes
C32 . C37 H371 . 110.8 no
C32 . C37 H372 . 109.9 no
H371 . C37 H372 . 110.7 no
C32 . C37 H373 . 110.2 no
H371 . C37 H373 . 104.9 no
H372 . C37 H373 . 110.3 no
C34 . C38 H381 . 107.9 no
C34 . C38 H382 . 110.9 no
H381 . C38 H382 . 109.9 no
C34 . C38 H383 . 110.8 no
H381 . C38 H383 . 107.9 no
H382 . C38 H383 . 109.4 no
C36 . C39 H391 . 111.0 no
C36 . C39 H392 . 112.2 no
H391 . C39 H392 . 109.6 no
C36 . C39 H393 . 109.7 no
H391 . C39 H393 . 106.8 no
H392 . C39 H393 . 107.3 no
O11 . Cl1 O12 . 109.30(9) yes
O11 . Cl1 O13 . 109.55(8) yes
O12 . Cl1 O13 . 109.58(8) yes
O11 . Cl1 O14 . 109.89(9) yes
O12 . Cl1 O14 . 109.01(8) yes
O13 . Cl1 O14 . 109.50(8) yes
O22 6_655 Cl2 O21 6_655 108.82(11) yes
O22 6_655 Cl2 O21 . 109.82(12) yes
O21 6_655 Cl2 O21 . 109.36(19) yes
O22 6_655 Cl2 O22 . 110.20(14) yes
O21 6_655 Cl2 O22 . 109.82(12) yes
O21 . Cl2 O22 . 108.82(11) 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 2.1201(14) yes
Br1 N11 . 2.1201(14) yes
N11 C12 . 1.354(2) yes
N11 C16 . 1.357(2) yes
C12 C13 . 1.386(2) yes
C12 C17 . 1.502(2) yes
C13 C14 . 1.395(2) yes
C13 H131 . 0.923 no
C14 C15 . 1.391(2) yes
C14 C18 . 1.502(2) yes
C15 C16 . 1.385(2) yes
C15 H151 . 0.926 no
C16 C19 . 1.497(2) yes
C17 H171 . 0.949 no
C17 H172 . 0.973 no
C17 H173 . 0.970 no
C18 H181 . 0.975 no
C18 H182 . 0.944 no
C18 H183 . 0.956 no
C19 H191 . 0.985 no
C19 H192 . 0.959 no
C19 H193 . 0.942 no
Br2 N21 . 2.0937(14) yes
Br2 N31 . 2.1418(14) yes
N21 C22 . 1.358(2) yes
N21 C26 . 1.355(2) yes
C22 C23 . 1.381(3) yes
C22 C27 . 1.500(3) yes
C23 C24 . 1.391(3) yes
C23 H231 . 0.929 no
C24 C25 . 1.388(2) yes
C24 C28 . 1.501(2) yes
C25 C26 . 1.387(2) yes
C25 H251 . 0.932 no
C26 C29 . 1.499(2) yes
C27 H271 . 0.970 no
C27 H272 . 0.948 no
C27 H273 . 0.941 no
C28 H281 . 0.958 no
C28 H282 . 0.945 no
C28 H283 . 0.944 no
C29 H291 . 0.940 no
C29 H292 . 0.950 no
C29 H293 . 0.953 no
N31 C32 . 1.358(2) yes
N31 C36 . 1.354(2) yes
C32 C33 . 1.382(2) yes
C32 C37 . 1.499(2) yes
C33 C34 . 1.394(3) yes
C33 H331 . 0.930 no
C34 C35 . 1.394(2) yes
C34 C38 . 1.501(2) yes
C35 C36 . 1.388(2) yes
C35 H351 . 0.925 no
C36 C39 . 1.499(2) yes
C37 H371 . 0.980 no
C37 H372 . 0.971 no
C37 H373 . 0.948 no
C38 H381 . 0.972 no
C38 H382 . 0.964 no
C38 H383 . 0.958 no
C39 H391 . 0.963 no
C39 H392 . 0.980 no
C39 H393 . 0.953 no
Cl1 O11 . 1.4390(14) yes
Cl1 O12 . 1.4451(13) yes
Cl1 O13 . 1.4422(13) yes
Cl1 O14 . 1.4464(13) yes
Cl2 O22 6_655 1.4454(16) yes
Cl2 O21 6_655 1.4244(17) yes
Cl2 O21 . 1.4244(17) yes
Cl2 O22 . 1.4454(16) 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
C23 H231 O22 6_655 140 0.93 2.56 3.331(3) yes
C25 H251 O13 . 151 0.93 2.52 3.366(3) yes
C35 H351 O22 7_545 178 0.93 2.52 3.449(3) yes
C15 H151 O14 8_646 154 0.93 2.58 3.434(3) yes
C17 H171 O12 . 161 0.95 2.59 3.503(3) yes
C19 H192 O11 1_545 163 0.96 2.38 3.306(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188984
