#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:04:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/20/7122098.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_7122098
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 I N2, Cl O4'
_chemical_formula_sum            'C16 H22 Cl I N2 O4'
_chemical_formula_weight         468.72
_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             2018-06-05
_audit_creation_method           CRYSTALS_ver_14.61_build_6720
_audit_update_record
;
2018-07-05 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.566(5)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   27.9017(9)
_cell_length_b                   11.0678(2)
_cell_length_c                   23.4625(8)
_cell_measurement_reflns_used    17899
_cell_measurement_temperature    300
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     5819.3(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37010
_diffrn_reflns_theta_full        76.310
_diffrn_reflns_theta_max         76.310
_diffrn_reflns_theta_min         3.940
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.425
_exptl_absorpt_correction_T_max  0.20
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2807.984
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0316
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6055
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.0009910
_refine_ls_shift/su_mean         0.0000325
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 7.56P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0805
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0805
_reflns_limit_h_max              28
_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                5397
_reflns_number_total             6063
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   4.57
_oxford_diffrn_Wilson_scale      0.81
_oxford_refine_ls_r_factor_ref   0.0330
_oxford_refine_ls_scale          1.228(3)
_oxford_reflns_number_all        6055
_oxford_structure_analysis_title 139lcm18-300K
_cod_data_source_file            c8cc05430d2.cif
_cod_data_source_block           IColl2ClO4-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.

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_database_code               7122098
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.5000 0.0000 0.5000 0.0514 1.0000 Uani S . . .
N11 N 0.57693(10) 0.1190(2) 0.58639(11) 0.0508 1.0000 Uani . . . .
C12 C 0.58293(13) 0.2324(3) 0.57027(15) 0.0545 1.0000 Uani . . . .
C13 C 0.63357(13) 0.2991(3) 0.61873(16) 0.0595 1.0000 Uani . . . .
C14 C 0.67760(13) 0.2512(3) 0.68477(16) 0.0599 1.0000 Uani . . . .
C15 C 0.66910(13) 0.1370(3) 0.70023(15) 0.0596 1.0000 Uani . . . .
C16 C 0.61871(13) 0.0711(3) 0.65123(15) 0.0546 1.0000 Uani . . . .
C17 C 0.53369(15) 0.2862(3) 0.50020(17) 0.0714 1.0000 Uani . . . .
C18 C 0.73282(16) 0.3236(4) 0.7377(2) 0.0832 1.0000 Uani . . . .
C19 C 0.60807(18) -0.0521(3) 0.66904(19) 0.0753 1.0000 Uani . . . .
I2 I 0.793537(9) 0.05320(2) 0.642851(10) 0.0611 1.0000 Uani . . . .
N21 N 0.71995(12) 0.1769(3) 0.55766(14) 0.0626 1.0000 Uani . . . .
C22 C 0.66792(16) 0.1278(4) 0.5028(2) 0.0727 1.0000 Uani . . . .
C23 C 0.62487(17) 0.2012(4) 0.4488(2) 0.0774 1.0000 Uani . . . .
C24 C 0.63336(17) 0.3231(4) 0.44847(19) 0.0730 1.0000 Uani . . . .
C25 C 0.68668(17) 0.3698(3) 0.5049(2) 0.0708 1.0000 Uani . . . .
C26 C 0.72976(16) 0.2968(3) 0.55941(18) 0.0643 1.0000 Uani . . . .
C27 C 0.6583(2) -0.0059(4) 0.5025(3) 0.1092 1.0000 Uani . . . .
C28 C 0.5861(2) 0.4015(5) 0.3891(3) 0.0980 1.0000 Uani . . . .
C29 C 0.78716(19) 0.3510(4) 0.6210(2) 0.0863 1.0000 Uani . . . .
N31 N 0.87081(11) -0.0705(2) 0.72565(13) 0.0589 1.0000 Uani . . . .
C32 C 0.91235(15) -0.0280(3) 0.79205(17) 0.0648 1.0000 Uani . . . .
C33 C 0.96165(14) -0.0965(4) 0.83983(17) 0.0676 1.0000 Uani . . . .
C34 C 0.97034(14) -0.2082(4) 0.82231(18) 0.0674 1.0000 Uani . . . .
C35 C 0.92696(15) -0.2511(3) 0.75437(18) 0.0677 1.0000 Uani . . . .
C36 C 0.87724(15) -0.1819(3) 0.70670(17) 0.0643 1.0000 Uani . . . .
C37 C 0.9033(2) 0.0944(4) 0.8120(2) 0.0940 1.0000 Uani . . . .
C38 C 1.02474(17) -0.2830(5) 0.8741(2) 0.0898 1.0000 Uani . . . .
C39 C 0.83010(18) -0.2289(4) 0.6334(2) 0.0872 1.0000 Uani . . . .
Cl1 Cl 0.65331(4) 0.64947(7) 0.56538(4) 0.0679 1.0000 Uani . . . .
O11 O 0.6394(2) 0.7588(3) 0.5829(2) 0.1223 1.0000 Uani . . . .
O12 O 0.60144(14) 0.5753(3) 0.52621(18) 0.1012 1.0000 Uani . . . .
O13 O 0.67269(17) 0.6739(3) 0.5223(2) 0.1071 1.0000 Uani . . . .
O14 O 0.69859(16) 0.5853(3) 0.62714(17) 0.1111 1.0000 Uani . . . .
Cl2 Cl 0.5117(2) 0.0981(2) 0.2560(5) 0.1104 0.5000 Uani D U 1 -1
O21 O 0.4892(5) 0.1293(12) 0.2923(8) 0.1861 0.5000 Uani D U 1 -1
O22 O 0.4723(5) 0.0254(11) 0.1995(6) 0.2316 0.5000 Uani D U 1 -1
O23 O 0.5253(7) 0.1979(8) 0.2356(8) 0.1990 0.5000 Uani D U 1 -1
O24 O 0.5635(4) 0.0315(10) 0.3012(6) 0.1405 0.5000 Uani D U 1 -1
H231 H 0.5896 0.1663 0.4113 0.0929 1.0000 Uiso R . . .
H251 H 0.6940 0.4515 0.5070 0.0845 1.0000 Uiso R . . .
H271 H 0.6598 -0.0294 0.5424 0.1638 1.0000 Uiso R . . .
H272 H 0.6886 -0.0491 0.5047 0.1636 1.0000 Uiso R . . .
H273 H 0.6204 -0.0269 0.4594 0.1637 1.0000 Uiso R . . .
H281 H 0.5928 0.4827 0.4043 0.1469 1.0000 Uiso R . . .
H282 H 0.5874 0.3947 0.3494 0.1471 1.0000 Uiso R . . .
H283 H 0.5476 0.3774 0.3747 0.1470 1.0000 Uiso R . . .
H291 H 0.7928 0.3289 0.6647 0.1292 1.0000 Uiso R . . .
H292 H 0.8205 0.3230 0.6221 0.1291 1.0000 Uiso R . . .
H293 H 0.7855 0.4365 0.6178 0.1288 1.0000 Uiso R . . .
H331 H 0.9903 -0.0664 0.8847 0.0814 1.0000 Uiso R . . .
H351 H 0.9315 -0.3275 0.7399 0.0804 1.0000 Uiso R . . .
H371 H 0.8645 0.0970 0.8014 0.1407 1.0000 Uiso R . . .
H372 H 0.9053 0.1563 0.7848 0.1407 1.0000 Uiso R . . .
H373 H 0.9326 0.1091 0.8613 0.1408 1.0000 Uiso R . . .
H381 H 1.0359 -0.2711 0.9209 0.1350 1.0000 Uiso R . . .
H382 H 1.0566 -0.2595 0.8722 0.1354 1.0000 Uiso R . . .
H383 H 1.0169 -0.3673 0.8624 0.1352 1.0000 Uiso R . . .
H391 H 0.7924 -0.2234 0.6251 0.1305 1.0000 Uiso R . . .
H392 H 0.8278 -0.1832 0.5972 0.1306 1.0000 Uiso R . . .
H393 H 0.8379 -0.3105 0.6293 0.1304 1.0000 Uiso R . . .
H131 H 0.6368 0.3770 0.6071 0.0700 1.0000 Uiso R . . .
H151 H 0.6976 0.1028 0.7444 0.0712 1.0000 Uiso R . . .
H171 H 0.5426 0.3701 0.5000 0.1067 1.0000 Uiso R . . .
H172 H 0.5309 0.2432 0.4623 0.1070 1.0000 Uiso R . . .
H173 H 0.4964 0.2795 0.4946 0.1069 1.0000 Uiso R . . .
H181 H 0.7420 0.3211 0.7838 0.1254 1.0000 Uiso R . . .
H182 H 0.7272 0.4052 0.7231 0.1247 1.0000 Uiso R . . .
H183 H 0.7660 0.2940 0.7392 0.1253 1.0000 Uiso R . . .
H191 H 0.5708 -0.0570 0.6640 0.1127 1.0000 Uiso R . . .
H192 H 0.6068 -0.1121 0.6390 0.1133 1.0000 Uiso R . . .
H193 H 0.6393 -0.0725 0.7173 0.1126 1.0000 Uiso R . . .
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
I -0.3257 6.8362 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 '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
_geom_angle_publ_flag
N11 2_656 I1 N11 179.99 yes
I1 . N11 C12 119.55(18) yes
I1 . N11 C16 119.5(2) yes
C12 . N11 C16 120.7(2) yes
N11 . C12 C13 120.1(3) yes
N11 . C12 C17 119.4(3) yes
C13 . C12 C17 120.5(3) yes
C12 . C13 C14 120.4(3) yes
C12 . C13 H131 119.0 no
C14 . C13 H131 120.6 no
C13 . C14 C15 118.0(3) yes
C13 . C14 C18 120.5(3) yes
C15 . C14 C18 121.5(3) yes
C14 . C15 C16 121.1(3) yes
C14 . C15 H151 120.1 no
C16 . C15 H151 118.8 no
C15 . C16 N11 119.7(3) yes
C15 . C16 C19 121.3(3) yes
N11 . C16 C19 119.0(3) yes
C12 . C17 H171 108.5 no
C12 . C17 H172 109.3 no
H171 . C17 H172 110.5 no
C12 . C17 H173 109.0 no
H171 . C17 H173 109.4 no
H172 . C17 H173 110.0 no
C14 . C18 H181 111.8 no
C14 . C18 H182 110.0 no
H181 . C18 H182 108.2 no
C14 . C18 H183 109.8 no
H181 . C18 H183 110.2 no
H182 . C18 H183 106.7 no
C16 . C19 H191 112.9 no
C16 . C19 H192 110.6 no
H191 . C19 H192 107.7 no
C16 . C19 H193 110.5 no
H191 . C19 H193 106.5 no
H192 . C19 H193 108.4 no
N21 . I2 N31 176.46(10) yes
I2 . N21 C22 119.2(2) yes
I2 . N21 C26 120.2(2) yes
C22 . N21 C26 120.4(3) yes
N21 . C22 C23 119.5(4) yes
N21 . C22 C27 119.2(3) yes
C23 . C22 C27 121.4(4) yes
C22 . C23 C24 121.8(4) yes
C22 . C23 H231 118.6 no
C24 . C23 H231 119.6 no
C23 . C24 C25 117.2(3) yes
C23 . C24 C28 121.1(4) yes
C25 . C24 C28 121.7(4) yes
C24 . C25 C26 121.2(4) yes
C24 . C25 H251 119.9 no
C26 . C25 H251 118.8 no
C25 . C26 N21 119.9(3) yes
C25 . C26 C29 119.9(3) yes
N21 . C26 C29 120.2(3) yes
C22 . C27 H271 111.4 no
C22 . C27 H272 110.2 no
H271 . C27 H272 107.1 no
C22 . C27 H273 109.0 no
H271 . C27 H273 110.4 no
H272 . C27 H273 108.8 no
C24 . C28 H281 109.6 no
C24 . C28 H282 109.7 no
H281 . C28 H282 109.3 no
C24 . C28 H283 110.4 no
H281 . C28 H283 109.2 no
H282 . C28 H283 108.6 no
C26 . C29 H291 108.8 no
C26 . C29 H292 110.8 no
H291 . C29 H292 110.1 no
C26 . C29 H293 110.5 no
H291 . C29 H293 107.6 no
H292 . C29 H293 109.0 no
I2 . N31 C32 119.5(2) yes
I2 . N31 C36 120.2(2) yes
C32 . N31 C36 120.1(3) yes
N31 . C32 C33 120.0(3) yes
N31 . C32 C37 118.9(3) yes
C33 . C32 C37 121.1(3) yes
C32 . C33 C34 121.6(3) yes
C32 . C33 H331 119.7 no
C34 . C33 H331 118.7 no
C33 . C34 C35 117.6(3) yes
C33 . C34 C38 121.9(3) yes
C35 . C34 C38 120.5(4) yes
C34 . C35 C36 120.5(4) yes
C34 . C35 H351 120.3 no
C36 . C35 H351 119.2 no
C35 . C36 N31 120.1(3) yes
C35 . C36 C39 120.4(3) yes
N31 . C36 C39 119.5(3) yes
C32 . C37 H371 108.7 no
C32 . C37 H372 110.5 no
H371 . C37 H372 108.0 no
C32 . C37 H373 110.6 no
H371 . C37 H373 109.1 no
H372 . C37 H373 109.9 no
C34 . C38 H381 109.4 no
C34 . C38 H382 109.3 no
H381 . C38 H382 110.1 no
C34 . C38 H383 110.8 no
H381 . C38 H383 109.1 no
H382 . C38 H383 108.1 no
C36 . C39 H391 108.6 no
C36 . C39 H392 112.5 no
H391 . C39 H392 107.6 no
C36 . C39 H393 110.4 no
H391 . C39 H393 109.4 no
H392 . C39 H393 108.3 no
O11 . Cl1 O12 109.5(2) yes
O11 . Cl1 O13 109.4(2) yes
O12 . Cl1 O13 108.7(2) yes
O11 . Cl1 O14 111.4(2) yes
O12 . Cl1 O14 108.3(2) yes
O13 . Cl1 O14 109.6(3) yes
O21 . Cl2 O22 110.4(7) yes
O23 . Cl2 O21 110.2(6) yes
O23 . Cl2 O22 111.9(7) yes
O24 . Cl2 O21 108.2(7) yes
O24 . Cl2 O22 107.3(5) yes
O23 . Cl2 O24 108.8(7) 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
I1 N11 2_656 2.295(2) yes
I1 N11 . 2.295(2) yes
N11 C12 . 1.350(4) yes
N11 C16 . 1.357(3) yes
C12 C13 . 1.385(4) yes
C12 C17 . 1.501(4) yes
C13 C14 . 1.387(4) yes
C13 H131 . 0.926 no
C14 C15 . 1.374(5) yes
C14 C18 . 1.509(4) yes
C15 C16 . 1.381(4) yes
C15 H151 . 0.932 no
C16 C19 . 1.506(5) yes
C17 H171 . 0.962 no
C17 H172 . 0.969 no
C17 H173 . 0.971 no
C18 H181 . 0.954 no
C18 H182 . 0.946 no
C18 H183 . 0.961 no
C19 H191 . 0.976 no
C19 H192 . 0.954 no
C19 H193 . 0.958 no
I2 N21 . 2.280(3) yes
I2 N31 . 2.303(3) yes
N21 C22 . 1.354(5) yes
N21 C26 . 1.350(5) yes
C22 C23 . 1.376(5) yes
C22 C27 . 1.504(6) yes
C23 C24 . 1.370(6) yes
C23 H231 . 0.927 no
C24 C25 . 1.374(6) yes
C24 C28 . 1.497(5) yes
C25 C26 . 1.379(5) yes
C25 H251 . 0.922 no
C26 C29 . 1.502(5) yes
C27 H271 . 0.946 no
C27 H272 . 0.946 no
C27 H273 . 0.959 no
C28 H281 . 0.943 no
C28 H282 . 0.955 no
C28 H283 . 0.952 no
C29 H291 . 0.973 no
C29 H292 . 0.966 no
C29 H293 . 0.948 no
N31 C32 . 1.357(4) yes
N31 C36 . 1.359(5) yes
C32 C33 . 1.374(5) yes
C32 C37 . 1.502(6) yes
C33 C34 . 1.369(6) yes
C33 H331 . 0.925 no
C34 C35 . 1.390(5) yes
C34 C38 . 1.506(5) yes
C35 C36 . 1.383(5) yes
C35 H351 . 0.948 no
C36 C39 . 1.505(5) yes
C37 H371 . 0.957 no
C37 H372 . 0.959 no
C37 H373 . 0.952 no
C38 H381 . 0.956 no
C38 H382 . 0.952 no
C38 H383 . 0.960 no
C39 H391 . 0.951 no
C39 H392 . 0.956 no
C39 H393 . 0.947 no
Cl1 O11 . 1.406(3) yes
Cl1 O12 . 1.424(3) yes
Cl1 O13 . 1.427(3) yes
Cl1 O14 . 1.421(3) yes
Cl2 O21 . 1.370(8) yes
Cl2 O22 . 1.369(6) yes
Cl2 O23 . 1.345(7) yes
Cl2 O24 . 1.390(7) 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 O21 . 164 0.93 2.55 3.447(6) yes
C35 H351 O24 4_646 176 0.95 2.49 3.437(6) yes
C38 H383 O22 4_646 142 0.96 2.41 3.219(6) yes
C19 H191 O21 2_656 151 0.98 2.56 3.443(6) yes
C19 H192 O11 1_545 160 0.95 2.45 3.365(6) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
2 0 2 x
-6 0 6 x
-5 1 4 x
-2 0 4 x
3 1 0 x
4 0 0 x
-3 13 2 x
-32 0 10 x
