#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:28:53 +0300 (Fri, 05 May 2023) $
#$Revision: 283326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712183.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_7712183
loop_
_publ_author_name
'David, Arthur H. G.'
'Goodwin, Rosemary J.'
'White, Nicholas G.'
_publ_section_title
;
 Supramolecular chemistry of two new bis(1,2,3-triazolyl)pyridine
 macrocycles: metal complexation, self-assembly and anion binding.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1902
_journal_page_last               1912
_journal_paper_doi               10.1039/d2dt03985k
_journal_volume                  52
_journal_year                    2023
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C37 H35 N9 O6, C2 H6 O S, C H2 Cl2'
_chemical_formula_sum            'C40 H43 Cl2 N9 O7 S'
_chemical_formula_weight         864.79
_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_update_record
;
2022-12-08 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.6762(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1781(4)
_cell_length_b                   22.0626(4)
_cell_length_c                   19.6871(3)
_cell_measurement_reflns_used    10419
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.4
_cell_measurement_theta_min      3.07
_cell_volume                     8252.6(3)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_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  0.034
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33265
_diffrn_reflns_theta_full        72.270
_diffrn_reflns_theta_max         73.745
_diffrn_reflns_theta_min         3.069
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.400
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMSO/methanol/dichloromethane'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.52
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7732
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.0006900
_refine_ls_shift/su_mean         0.0000357
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.257E+04 0.433E+04 0.266E+04 0.110E+04 241. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1970
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1970
_reflns_limit_h_max              23
_reflns_limit_h_min              -25
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                6625
_reflns_number_total             8309
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.24
_oxford_diffrn_Wilson_scale      1.08
_oxford_refine_ls_r_factor_ref   0.0754
_oxford_refine_ls_scale          0.986(4)
_oxford_reflns_number_all        7732
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            d2dt03985k4.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712183--7712190.cif.
;
_cod_original_cell_volume        8252.58(14)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7712183
_iucr_refine_instructions_details_constraints
;
#
# Punched on 06/06/16 at 17:54:11
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT N    (    1 ,X'S,U'S)  UNTIL C    (   59 ) 
CONT H    (  241 ,X'S) 
CONT H    (  351 ,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  12,X'S) H   ( 122,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 222,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  47,X'S) H   ( 472,X'S) H   ( 471,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 573,X'S) H   ( 572,X'S) 
RIDE C   (  58,X'S) H   ( 582,X'S) H   ( 581,X'S) H   ( 583,X'S) 
RIDE C   (  59,X'S) H   ( 592,X'S) H   ( 591,X'S) 
END    
;
_iucr_refine_instructions_details_restraints
;                                                                         
#
# Punched on 06/06/16 at 17:54:11
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM NO H   NO #H U MULT DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM            H1-N-R2 
DIST 0.86, 0.02 = 
CONT N ( 24) TO H(241) 
REST 0.022, 0.002 = H(241,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(241) TO N ( 24) TO C(23) 
CONT H(241) TO N ( 24) TO C(26) 
REM            H1-N-R2 
DIST 0.86, 0.02 = 
CONT N ( 35) TO H(351) 
REST 0.027, 0.002 = H(351,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(351) TO N ( 35) TO C(34) 
CONT H(351) TO N ( 35) TO C(36) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.61437(13) 0.23700(11) 0.29002(12) 0.0224 1.0000 Uani . . . . . .
C2 C 0.64160(16) 0.28878(13) 0.27461(15) 0.0234 1.0000 Uani . . . . . .
C3 C 0.69490(16) 0.29013(14) 0.24429(15) 0.0259 1.0000 Uani . . . . . .
C4 C 0.72057(16) 0.23593(15) 0.22863(16) 0.0276 1.0000 Uani . . . . . .
C5 C 0.69335(15) 0.18211(14) 0.24426(15) 0.0268 1.0000 Uani . . . . . .
C6 C 0.64007(15) 0.18470(13) 0.27487(14) 0.0232 1.0000 Uani . . . . . .
C7 C 0.60989(15) 0.12921(13) 0.29303(14) 0.0220 1.0000 Uani . . . . . .
C8 C 0.56214(15) 0.12246(13) 0.32845(14) 0.0220 1.0000 Uani . . . . . .
N9 N 0.62831(14) 0.07302(11) 0.27682(14) 0.0278 1.0000 Uani . . . . . .
N10 N 0.59438(14) 0.03223(11) 0.30050(13) 0.0275 1.0000 Uani . . . . . .
N11 N 0.55380(12) 0.06204(11) 0.33194(11) 0.0209 1.0000 Uani . . . . . .
C12 C 0.51392(15) 0.02708(13) 0.36799(15) 0.0241 1.0000 Uani . . . . . .
C13 C 0.55761(15) 0.01599(12) 0.44586(14) 0.0228 1.0000 Uani . . . . . .
O14 O 0.55790(11) 0.07153(9) 0.48352(10) 0.0256 1.0000 Uani . . . . . .
C15 C 0.59535(14) 0.07216(13) 0.55631(14) 0.0203 1.0000 Uani . . . . . .
C16 C 0.63743(15) 0.02468(12) 0.59326(15) 0.0235 1.0000 Uani . . . . . .
C17 C 0.67279(15) 0.02939(13) 0.66713(15) 0.0237 1.0000 Uani . . . . . .
C18 C 0.66594(14) 0.08106(12) 0.70427(14) 0.0191 1.0000 Uani . . . . . .
C19 C 0.62508(15) 0.12888(13) 0.66643(15) 0.0247 1.0000 Uani . . . . . .
C20 C 0.58975(16) 0.12445(13) 0.59308(15) 0.0250 1.0000 Uani . . . . . .
O21 O 0.69629(10) 0.08915(8) 0.77731(10) 0.0210 1.0000 Uani . . . . . .
C22 C 0.74581(14) 0.04456(12) 0.81726(14) 0.0203 1.0000 Uani . . . . . .
C23 C 0.75999(14) 0.05918(12) 0.89619(14) 0.0195 1.0000 Uani D . . . . .
N24 N 0.78830(12) 0.12025(10) 0.91385(12) 0.0180 1.0000 Uani D . . . . .
O25 O 0.90216(11) 0.09020(9) 0.95162(12) 0.0265 1.0000 Uani . . . . . .
C26 C 0.85809(14) 0.13071(12) 0.93825(13) 0.0180 1.0000 Uani D . . . . .
C27 C 0.87889(14) 0.19658(12) 0.94689(13) 0.0181 1.0000 Uani . . . . . .
C28 C 0.83339(14) 0.24204(12) 0.95195(13) 0.0176 1.0000 Uani . . . . . .
C29 C 0.85269(15) 0.30282(12) 0.95372(14) 0.0203 1.0000 Uani . . . . . .
C30 C 0.91949(15) 0.31778(13) 0.95255(14) 0.0239 1.0000 Uani . . . . . .
C31 C 0.96588(15) 0.27225(14) 0.94956(16) 0.0260 1.0000 Uani . . . . . .
C32 C 0.94610(15) 0.21184(13) 0.94674(15) 0.0222 1.0000 Uani . . . . . .
O33 O 0.82458(12) 0.40337(9) 0.97850(12) 0.0301 1.0000 Uani . . . . . .
C34 C 0.80283(15) 0.35304(12) 0.95337(14) 0.0210 1.0000 Uani D . . . . .
N35 N 0.73366(13) 0.34033(10) 0.92150(13) 0.0228 1.0000 Uani D . . . . .
C36 C 0.67994(16) 0.38674(13) 0.90703(15) 0.0245 1.0000 Uani D . . . . .
C37 C 0.66179(17) 0.41192(12) 0.83128(15) 0.0254 1.0000 Uani . . . . . .
O38 O 0.63862(11) 0.36224(9) 0.78181(10) 0.0256 1.0000 Uani . . . . . .
C39 C 0.62462(14) 0.37520(12) 0.70976(14) 0.0203 1.0000 Uani . . . . . .
C40 C 0.61785(15) 0.32541(12) 0.66449(15) 0.0226 1.0000 Uani . . . . . .
C41 C 0.60311(15) 0.33322(13) 0.59132(15) 0.0229 1.0000 Uani . . . . . .
C42 C 0.59432(14) 0.39168(12) 0.56194(14) 0.0188 1.0000 Uani . . . . . .
C43 C 0.60234(15) 0.44140(12) 0.60684(15) 0.0221 1.0000 Uani . . . . . .
C44 C 0.61753(15) 0.43326(12) 0.68084(15) 0.0233 1.0000 Uani . . . . . .
O45 O 0.57797(11) 0.39469(9) 0.48806(10) 0.0235 1.0000 Uani . . . . . .
C46 C 0.56342(17) 0.45282(13) 0.45469(15) 0.0255 1.0000 Uani . . . . . .
C47 C 0.52115(16) 0.44393(13) 0.37604(15) 0.0259 1.0000 Uani . . . . . .
N48 N 0.55973(13) 0.41093(11) 0.33726(12) 0.0230 1.0000 Uani . . . . . .
N49 N 0.59641(15) 0.44108(12) 0.30193(15) 0.0317 1.0000 Uani . . . . . .
N50 N 0.62870(16) 0.40099(12) 0.27580(15) 0.0331 1.0000 Uani . . . . . .
C51 C 0.56848(15) 0.35126(13) 0.33315(15) 0.0232 1.0000 Uani . . . . . .
C52 C 0.61260(15) 0.34457(13) 0.29392(15) 0.0228 1.0000 Uani . . . . . .
S1 S 0.59924(3) 0.20553(3) 0.82371(3) 0.0226 1.0000 Uani . . . . . .
O2 O 0.67363(10) 0.21651(9) 0.87223(12) 0.0270 1.0000 Uani . . . . . .
Cl3 Cl 0.67431(8) 0.20104(7) 0.48362(9) 0.0847 1.0000 Uani . . . . . .
Cl4 Cl 0.73830(8) 0.08448(8) 0.47760(11) 0.0961 1.0000 Uani . . . . . .
C57 C 0.57405(16) 0.13329(14) 0.84820(17) 0.0288 1.0000 Uani . . . . . .
C58 C 0.54440(16) 0.25217(16) 0.85664(17) 0.0322 1.0000 Uani . . . . . .
C59 C 0.7398(3) 0.1491(3) 0.5315(3) 0.0800 1.0000 Uani . . . . . .
H171 H 0.7007 -0.0015 0.6919 0.0311 1.0000 Uiso R . . . . .
H161 H 0.6434 -0.0115 0.5711 0.0298 1.0000 Uiso R . . . . .
H132 H 0.6050 0.0056 0.4481 0.0273 1.0000 Uiso R . . . . .
H131 H 0.5348 -0.0156 0.4648 0.0287 1.0000 Uiso R . . . . .
H122 H 0.5013 -0.0119 0.3426 0.0308 1.0000 Uiso R . . . . .
H121 H 0.4725 0.0515 0.3653 0.0299 1.0000 Uiso R . . . . .
H81 H 0.5408 0.1532 0.3487 0.0287 1.0000 Uiso R . . . . .
H511 H 0.5474 0.3220 0.3522 0.0306 1.0000 Uiso R . . . . .
H472 H 0.5115 0.4836 0.3534 0.0331 1.0000 Uiso R . . . . .
H471 H 0.4767 0.4234 0.3720 0.0330 1.0000 Uiso R . . . . .
H461 H 0.6065 0.4747 0.4608 0.0329 1.0000 Uiso R . . . . .
H462 H 0.5326 0.4746 0.4770 0.0340 1.0000 Uiso R . . . . .
H431 H 0.6030 0.4818 0.5892 0.0268 1.0000 Uiso R . . . . .
H441 H 0.6194 0.4672 0.7096 0.0309 1.0000 Uiso R . . . . .
H371 H 0.7054 0.4286 0.8268 0.0306 1.0000 Uiso R . . . . .
H372 H 0.6253 0.4431 0.8213 0.0308 1.0000 Uiso R . . . . .
H361 H 0.6935 0.4208 0.9432 0.0291 1.0000 Uiso R . . . . .
H362 H 0.6388 0.3645 0.9102 0.0306 1.0000 Uiso R . . . . .
H281 H 0.7891 0.2335 0.9560 0.0230 1.0000 Uiso R . . . . .
H231 H 0.7931 0.0309 0.9248 0.0258 1.0000 Uiso R . . . . .
H232 H 0.7170 0.0563 0.9067 0.0253 1.0000 Uiso R . . . . .
H222 H 0.7891 0.0441 0.8061 0.0250 1.0000 Uiso R . . . . .
H221 H 0.7260 0.0048 0.8051 0.0242 1.0000 Uiso R . . . . .
H321 H 0.9776 0.1818 0.9442 0.0276 1.0000 Uiso R . . . . .
H311 H 1.0110 0.2818 0.9541 0.0327 1.0000 Uiso R . . . . .
H301 H 0.9286 0.3592 0.9546 0.0300 1.0000 Uiso R . . . . .
H401 H 0.6237 0.2846 0.6821 0.0302 1.0000 Uiso R . . . . .
H411 H 0.5966 0.2993 0.5609 0.0277 1.0000 Uiso R . . . . .
H31 H 0.7121 0.3269 0.2345 0.0328 1.0000 Uiso R . . . . .
H41 H 0.7562 0.2359 0.2104 0.0344 1.0000 Uiso R . . . . .
H51 H 0.7106 0.1435 0.2361 0.0326 1.0000 Uiso R . . . . .
H201 H 0.5600 0.1570 0.5677 0.0315 1.0000 Uiso R . . . . .
H191 H 0.6229 0.1656 0.6936 0.0323 1.0000 Uiso R . . . . .
H592 H 0.7834 0.1705 0.5389 0.1000 1.0000 Uiso R . . . . .
H591 H 0.7341 0.1375 0.5785 0.0992 1.0000 Uiso R . . . . .
H571 H 0.5936 0.1021 0.8276 0.0470 1.0000 Uiso R . . . . .
H582 H 0.4967 0.2401 0.8312 0.0497 1.0000 Uiso R . . . . .
H241 H 0.7608(10) 0.1503(8) 0.8975(16) 0.0222 1.0000 Uiso D . . . . .
H573 H 0.5893 0.1297 0.9005 0.0453 1.0000 Uiso R . . . . .
H572 H 0.5220 0.1303 0.8307 0.0462 1.0000 Uiso R . . . . .
H581 H 0.5487 0.2944 0.8447 0.0503 1.0000 Uiso R . . . . .
H351 H 0.7213(10) 0.3038(9) 0.9050(18) 0.0278 1.0000 Uiso D . . . . .
H583 H 0.5552 0.2471 0.9063 0.0511 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
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'
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'
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'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 . C6 . 117.6(2) yes
N1 . C2 . C3 . 123.1(3) yes
N1 . C2 . C52 . 115.2(2) yes
C3 . C2 . C52 . 121.7(3) yes
C2 . C3 . C4 . 118.6(3) yes
C2 . C3 . H31 . 120.3 no
C4 . C3 . H31 . 121.1 no
C3 . C4 . C5 . 119.1(3) yes
C3 . C4 . H41 . 119.8 no
C5 . C4 . H41 . 121.0 no
C4 . C5 . C6 . 118.7(3) yes
C4 . C5 . H51 . 122.2 no
C6 . C5 . H51 . 119.1 no
C5 . C6 . N1 . 122.8(3) yes
C5 . C6 . C7 . 120.9(3) yes
N1 . C6 . C7 . 116.2(2) yes
C6 . C7 . C8 . 129.4(3) yes
C6 . C7 . N9 . 122.3(2) yes
C8 . C7 . N9 . 108.3(2) yes
C7 . C8 . N11 . 104.7(2) yes
C7 . C8 . H81 . 128.6 no
N11 . C8 . H81 . 126.6 no
C7 . N9 . N10 . 109.0(2) yes
N9 . N10 . N11 . 107.4(2) yes
N10 . N11 . C8 . 110.6(2) yes
N10 . N11 . C12 . 118.9(2) yes
C8 . N11 . C12 . 130.2(2) yes
N11 . C12 . C13 . 110.5(2) yes
N11 . C12 . H122 . 107.8 no
C13 . C12 . H122 . 109.7 no
N11 . C12 . H121 . 106.4 no
C13 . C12 . H121 . 109.8 no
H122 . C12 . H121 . 112.5 no
C12 . C13 . O14 . 106.7(2) yes
C12 . C13 . H132 . 108.3 no
O14 . C13 . H132 . 110.3 no
C12 . C13 . H131 . 108.4 no
O14 . C13 . H131 . 109.4 no
H132 . C13 . H131 . 113.5 no
C13 . O14 . C15 . 116.9(2) yes
O14 . C15 . C16 . 124.2(2) yes
O14 . C15 . C20 . 116.0(2) yes
C16 . C15 . C20 . 119.8(2) yes
C15 . C16 . C17 . 119.9(2) yes
C15 . C16 . H161 . 123.4 no
C17 . C16 . H161 . 116.7 no
C16 . C17 . C18 . 120.4(3) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 119.0 no
C17 . C18 . C19 . 119.2(2) yes
C17 . C18 . O21 . 124.9(2) yes
C19 . C18 . O21 . 116.0(2) yes
C18 . C19 . C20 . 120.7(3) yes
C18 . C19 . H191 . 117.5 no
C20 . C19 . H191 . 121.8 no
C15 . C20 . C19 . 120.0(3) yes
C15 . C20 . H201 . 119.7 no
C19 . C20 . H201 . 120.2 no
C18 . O21 . C22 . 117.9(2) yes
O21 . C22 . C23 . 105.8(2) yes
O21 . C22 . H222 . 113.4 no
C23 . C22 . H222 . 111.1 no
O21 . C22 . H221 . 109.6 no
C23 . C22 . H221 . 111.7 no
H222 . C22 . H221 . 105.4 no
C22 . C23 . N24 . 111.3(2) yes
C22 . C23 . H231 . 108.7 no
N24 . C23 . H231 . 108.9 no
C22 . C23 . H232 . 109.5 no
N24 . C23 . H232 . 108.6 no
H231 . C23 . H232 . 109.7 no
C23 . N24 . C26 . 121.5(2) yes
C23 . N24 . H241 . 118.3(12) no
C26 . N24 . H241 . 118.0(12) no
N24 . C26 . O25 . 123.2(2) yes
N24 . C26 . C27 . 115.1(2) yes
O25 . C26 . C27 . 121.7(2) yes
C26 . C27 . C28 . 122.7(2) yes
C26 . C27 . C32 . 117.8(2) yes
C28 . C27 . C32 . 119.5(2) yes
C27 . C28 . C29 . 120.8(2) yes
C27 . C28 . H281 . 122.1 no
C29 . C28 . H281 . 117.0 no
C28 . C29 . C30 . 119.4(3) yes
C28 . C29 . C34 . 122.1(2) yes
C30 . C29 . C34 . 118.5(2) yes
C29 . C30 . C31 . 119.9(3) yes
C29 . C30 . H301 . 114.2 no
C31 . C30 . H301 . 125.9 no
C30 . C31 . C32 . 120.5(3) yes
C30 . C31 . H311 . 119.7 no
C32 . C31 . H311 . 119.5 no
C27 . C32 . C31 . 119.8(3) yes
C27 . C32 . H321 . 120.6 no
C31 . C32 . H321 . 119.6 no
C29 . C34 . O33 . 121.1(3) yes
C29 . C34 . N35 . 115.9(2) yes
O33 . C34 . N35 . 123.0(3) yes
C34 . N35 . C36 . 122.1(2) yes
C34 . N35 . H351 . 119.0(12) no
C36 . N35 . H351 . 118.6(12) no
N35 . C36 . C37 . 111.7(2) yes
N35 . C36 . H361 . 112.4 no
C37 . C36 . H361 . 109.9 no
N35 . C36 . H362 . 103.1 no
C37 . C36 . H362 . 108.4 no
H361 . C36 . H362 . 111.2 no
C36 . C37 . O38 . 107.6(2) yes
C36 . C37 . H371 . 107.3 no
O38 . C37 . H371 . 108.7 no
C36 . C37 . H372 . 111.8 no
O38 . C37 . H372 . 110.5 no
H371 . C37 . H372 . 110.7 no
C37 . O38 . C39 . 116.5(2) yes
O38 . C39 . C40 . 115.9(2) yes
O38 . C39 . C44 . 124.7(2) yes
C40 . C39 . C44 . 119.4(2) yes
C39 . C40 . C41 . 120.7(2) yes
C39 . C40 . H401 . 122.4 no
C41 . C40 . H401 . 116.9 no
C40 . C41 . C42 . 119.9(3) yes
C40 . C41 . H411 . 120.1 no
C42 . C41 . H411 . 119.9 no
C41 . C42 . C43 . 119.7(2) yes
C41 . C42 . O45 . 115.6(2) yes
C43 . C42 . O45 . 124.8(2) yes
C42 . C43 . C44 . 120.2(2) yes
C42 . C43 . H431 . 121.2 no
C44 . C43 . H431 . 118.3 no
C43 . C44 . C39 . 120.2(3) yes
C43 . C44 . H441 . 118.7 no
C39 . C44 . H441 . 121.0 no
C42 . O45 . C46 . 117.9(2) yes
O45 . C46 . C47 . 108.3(2) yes
O45 . C46 . H461 . 110.8 no
C47 . C46 . H461 . 111.5 no
O45 . C46 . H462 . 107.0 no
C47 . C46 . H462 . 107.1 no
H461 . C46 . H462 . 111.9 no
C46 . C47 . N48 . 112.7(2) yes
C46 . C47 . H472 . 108.1 no
N48 . C47 . H472 . 105.6 no
C46 . C47 . H471 . 109.2 no
N48 . C47 . H471 . 111.2 no
H472 . C47 . H471 . 109.9 no
C47 . N48 . N49 . 120.5(2) yes
C47 . N48 . C51 . 129.1(2) yes
N49 . N48 . C51 . 110.4(2) yes
N48 . N49 . N50 . 107.6(2) yes
N49 . N50 . C52 . 108.8(2) yes
N48 . C51 . C52 . 105.4(2) yes
N48 . C51 . H511 . 125.4 no
C52 . C51 . H511 . 129.2 no
C2 . C52 . C51 . 128.9(3) yes
C2 . C52 . N50 . 123.2(2) yes
C51 . C52 . N50 . 107.9(3) yes
O2 . S1 . C57 . 106.63(13) yes
O2 . S1 . C58 . 106.55(13) yes
C57 . S1 . C58 . 98.55(16) yes
S1 . C57 . H571 . 109.5 no
S1 . C57 . H573 . 109.9 no
H571 . C57 . H573 . 111.3 no
S1 . C57 . H572 . 109.2 no
H571 . C57 . H572 . 110.4 no
H573 . C57 . H572 . 106.4 no
S1 . C58 . H582 . 106.6 no
S1 . C58 . H581 . 110.3 no
H582 . C58 . H581 . 107.2 no
S1 . C58 . H583 . 110.9 no
H582 . C58 . H583 . 110.6 no
H581 . C58 . H583 . 111.1 no
Cl4 . C59 . Cl3 . 110.1(3) yes
Cl4 . C59 . H592 . 108.4 no
Cl3 . C59 . H592 . 104.1 no
Cl4 . C59 . H591 . 111.3 no
Cl3 . C59 . H591 . 111.1 no
H592 . C59 . H591 . 111.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C2 . 1.346(4) yes
N1 . C6 . 1.339(4) yes
C2 . C3 . 1.395(4) yes
C2 . C52 . 1.467(4) yes
C3 . C4 . 1.379(4) yes
C3 . H31 . 0.927 no
C4 . C5 . 1.386(4) yes
C4 . H41 . 0.905 no
C5 . C6 . 1.400(4) yes
C5 . H51 . 0.954 no
C6 . C7 . 1.464(4) yes
C7 . C8 . 1.375(4) yes
C7 . N9 . 1.363(4) yes
C8 . N11 . 1.348(4) yes
C8 . H81 . 0.958 no
N9 . N10 . 1.308(4) yes
N10 . N11 . 1.352(3) yes
N11 . C12 . 1.459(4) yes
C12 . C13 . 1.509(4) yes
C12 . H122 . 0.984 no
C12 . H121 . 0.980 no
C13 . O14 . 1.431(3) yes
C13 . H132 . 0.969 no
C13 . H131 . 0.976 no
O14 . C15 . 1.377(3) yes
C15 . C16 . 1.390(4) yes
C15 . C20 . 1.387(4) yes
C16 . C17 . 1.392(4) yes
C16 . H161 . 0.938 no
C17 . C18 . 1.386(4) yes
C17 . H171 . 0.914 no
C18 . C19 . 1.391(4) yes
C18 . O21 . 1.372(3) yes
C19 . C20 . 1.382(4) yes
C19 . H191 . 0.979 no
C20 . H201 . 0.961 no
O21 . C22 . 1.434(3) yes
C22 . C23 . 1.517(3) yes
C22 . H222 . 0.970 no
C22 . H221 . 0.960 no
C23 . N24 . 1.459(3) yes
C23 . H231 . 0.948 no
C23 . H232 . 0.960 no
N24 . C26 . 1.346(3) yes
N24 . H241 . 0.855(18) no
O25 . C26 . 1.225(3) yes
C26 . C27 . 1.506(4) yes
C27 . C28 . 1.386(4) yes
C27 . C32 . 1.398(4) yes
C28 . C29 . 1.394(4) yes
C28 . H281 . 0.943 no
C29 . C30 . 1.395(4) yes
C29 . C34 . 1.495(4) yes
C30 . C31 . 1.388(4) yes
C30 . H301 . 0.930 no
C31 . C32 . 1.387(4) yes
C31 . H311 . 0.908 no
C32 . H321 . 0.931 no
O33 . C34 . 1.235(3) yes
C34 . N35 . 1.353(4) yes
N35 . C36 . 1.448(4) yes
N35 . H351 . 0.873(18) no
C36 . C37 . 1.516(4) yes
C36 . H361 . 1.007 no
C36 . H362 . 0.985 no
C37 . O38 . 1.436(3) yes
C37 . H371 . 0.985 no
C37 . H372 . 0.978 no
O38 . C39 . 1.380(3) yes
C39 . C40 . 1.392(4) yes
C39 . C44 . 1.389(4) yes
C40 . C41 . 1.380(4) yes
C40 . H401 . 0.958 no
C41 . C42 . 1.400(4) yes
C41 . H411 . 0.940 no
C42 . C43 . 1.384(4) yes
C42 . O45 . 1.380(3) yes
C43 . C44 . 1.396(4) yes
C43 . H431 . 0.958 no
C44 . H441 . 0.931 no
O45 . C46 . 1.426(3) yes
C46 . C47 . 1.508(4) yes
C46 . H461 . 0.966 no
C46 . H462 . 0.998 no
C47 . N48 . 1.456(4) yes
C47 . H472 . 0.972 no
C47 . H471 . 0.983 no
N48 . N49 . 1.349(3) yes
N48 . C51 . 1.334(4) yes
N49 . N50 . 1.303(4) yes
N50 . C52 . 1.364(4) yes
C51 . C52 . 1.369(4) yes
C51 . H511 . 0.920 no
S1 . O2 . 1.503(2) yes
S1 . C57 . 1.788(3) yes
S1 . C58 . 1.785(3) yes
Cl3 . C59 . 1.764(6) yes
Cl4 . C59 . 1.771(7) yes
C57 . H571 . 0.949 no
C57 . H573 . 0.974 no
C57 . H572 . 0.991 no
C58 . H582 . 0.961 no
C58 . H581 . 0.973 no
C58 . H583 . 0.934 no
C59 . H592 . 0.965 no
C59 . H591 . 1.004 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C16 . H161 . O33 8_646 171.56(9) 0.938 2.306 3.237(4) yes
C47 . H471 . O25 7_454 136.12(8) 0.983 2.530 3.309(4) yes
C43 . H431 . O25 8_656 175.22(8) 0.958 2.514 3.470(4) yes
C28 . H281 . O2 . 134.89(8) 0.943 2.387 3.125(4) yes
C22 . H221 . N9 5_555 154.48(8) 0.960 2.531 3.423(4) yes
C32 . H321 . O45 7_555 158.47(7) 0.931 2.553 3.436(4) yes
C57 . H571 . O21 . 138.05(8) 0.949 2.595 3.361(4) yes
N24 . H241 . O2 . 164(3) 0.855 2.210 3.043(4) yes
C57 . H573 . O33 4_657 152.78(9) 0.974 2.537 3.432(4) yes
N35 . H351 . O2 . 169(3) 0.873 2.152 3.013(4) yes
