#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:41:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180273 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/59/7115928.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_7115928
loop_
_publ_author_name
'Dan Dumitrescu'
'Yves-Marie Legrand'
'Eddy Petit'
'Arie van der Lee'
'Mihail Barboiu'
_publ_section_title
;
 Progressive compression of 1,omega-diammonium-alkanes inside a rigid
 crystalline molecular cage
;
_journal_name_full               Chem.Commun.
_journal_page_first              14086
_journal_paper_doi               10.1039/C4cc03866E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C11 H28 N2, C16 H6 O12 S4, 2(C H6 N3), 2(H2 O)'
_chemical_formula_sum            'C29 H50 N8 O14 S4'
_chemical_formula_weight         863.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                96.737(3)
_cell_angle_beta                 95.763(3)
_cell_angle_gamma                94.085(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8126(4)
_cell_length_b                   10.2605(4)
_cell_length_c                   19.4731(7)
_cell_measurement_reflns_used    5085
_cell_measurement_temperature    125
_cell_measurement_theta_max      28.6500
_cell_measurement_theta_min      2.0090
_cell_volume                     1930.37(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details
;
  1 omega  -24.00   58.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       17.7668 -100.0000 -180.0000 82

  2 omega  -51.00  -19.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       17.7668  -57.0000   30.0000 32

  3 omega  -54.00   43.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       17.7668  -38.0000  -90.0000 97

  4 omega   32.00   58.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       17.7668 -179.0000  -60.0000 26

  5 omega   -8.00   86.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       17.7668   77.0000   60.0000 94

  6 omega  -12.00   34.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       17.7668   77.0000  -60.0000 46

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0349949000
_diffrn_orient_matrix_UB_12      -0.0449600000
_diffrn_orient_matrix_UB_13      -0.0276864000
_diffrn_orient_matrix_UB_21      0.0589793000
_diffrn_orient_matrix_UB_22      -0.0360427000
_diffrn_orient_matrix_UB_23      -0.0011680000
_diffrn_orient_matrix_UB_31      -0.0248044000
_diffrn_orient_matrix_UB_32      -0.0394863000
_diffrn_orient_matrix_UB_33      0.0243776000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15112
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.969
_diffrn_reflns_theta_min         2.006
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.0006551
_refine_ls_shift/su_mean         0.0000345
_refine_ls_structure_factor_coef F
_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: 
 15.5 16.3 14.6 5.06 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0591
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0489
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                6676
_reflns_number_total             8700
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.06
_oxford_diffrn_Wilson_scale      0.07
_oxford_refine_ls_r_factor_ref   0.0418
_oxford_refine_ls_scale          2.549(4)
_oxford_reflns_number_all        8700
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c4cc03866e2.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        1930.36(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7115928
#BEGIN Tags that were not found in dictionaries:
_cell_oxdiff_length_a            9.8099(4)
_cell_oxdiff_length_b            10.2612(4)
_cell_oxdiff_length_c            19.4704(7)
_cell_oxdiff_angle_alpha         96.760(3)
_cell_oxdiff_angle_beta          95.758(3)
_cell_oxdiff_angle_gamma         94.072(3)
_cell_oxdiff_volume              1929.65(13)
_montpellier_reflns_maxres       0.73
_montpellier_reflns_completeness_maxres 84.91
_montpellier_reflns_redundancy_maxres 1.74
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   6,X'S) H   (  36,X'S) 
RIDE C   (  15,X'S) H   (  33,X'S) 
RIDE C   (  16,X'S) H   (  11,X'S) 
RIDE C   (  23,X'S) H   (   1,X'S) 
RIDE C   (  24,X'S) H   (  25,X'S) 
RIDE C   (  28,X'S) H   (  13,X'S) 
RIDE O   (  33,X'S) H   (   3,X'S) H   (  55,X'S) 
RIDE O   (  34,X'S) H   (  48,X'S) H   (  50,X'S) 
RIDE N   (  35,X'S) H   (  20,X'S) H   (  24,X'S) H   (  43,X'S) 
RIDE C   (  36,X'S) H   (   6,X'S) H   (  10,X'S) 
RIDE C   (  37,X'S) H   (  37,X'S) H   (  38,X'S) 
RIDE C   (  38,X'S) H   (   5,X'S) H   (  15,X'S) 
RIDE C   (  39,X'S) H   (  26,X'S) H   (  39,X'S) 
RIDE C   (  40,X'S) H   (  18,X'S) H   (  27,X'S) 
RIDE C   (  41,X'S) H   (  28,X'S) H   (  44,X'S) 
RIDE C   (  42,X'S) H   (  23,X'S) H   (  30,X'S) 
RIDE C   (  43,X'S) H   (  14,X'S) H   (  34,X'S) 
RIDE C   (  44,X'S) H   (  41,X'S) H   (  49,X'S) 
RIDE N   (  45,X'S) H   (   2,X'S) H   (  19,X'S) 
RIDE N   (  47,X'S) H   (   7,X'S) H   (   9,X'S) 
RIDE N   (  48,X'S) H   (  16,X'S) H   (  21,X'S) 
RIDE N   (  49,X'S) H   (   4,X'S) H   (  31,X'S)
RIDE N   (  51,X'S) H   (  29,X'S) H   (  45,X'S) 
RIDE N   (  52,X'S) H   (   8,X'S) H   (  35,X'S) 
RIDE N   (  53,X'S) H   (  12,X'S) H   (  22,X'S) H   (  47,X'S) 
RIDE C   (  54,X'S) H   (  17,X'S) H   (  32,X'S) 
RIDE C   (   1,X'S) H   (  40,X'S) H   (  46,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
S1 S 0.59554(3) 0.62386(3) 0.102466(16) 0.0108 1.0000 Uani .
O2 O 0.66249(11) 0.56636(10) 0.04376(5) 0.0166 1.0000 Uani .
O3 O 0.50033(11) 0.53080(10) 0.12783(5) 0.0173 1.0000 Uani .
O4 O 0.69574(11) 0.69167(10) 0.15817(5) 0.0166 1.0000 Uani .
C5 C 0.49616(14) 0.74649(13) 0.07048(7) 0.0107 1.0000 Uani .
C6 C 0.35604(14) 0.73284(14) 0.07479(7) 0.0120 1.0000 Uani .
C7 C 0.27132(13) 0.82348(13) 0.04988(7) 0.0104 1.0000 Uani .
S8 S 0.09357(3) 0.80154(3) 0.061711(17) 0.0113 1.0000 Uani .
O9 O 0.01909(10) 0.76803(10) -0.00812(5) 0.0171 1.0000 Uani .
O10 O 0.08328(11) 0.69209(11) 0.10256(6) 0.0201 1.0000 Uani .
O11 O 0.05644(10) 0.92390(10) 0.09690(5) 0.0170 1.0000 Uani .
C12 C 0.32546(14) 0.92962(13) 0.01819(7) 0.0106 1.0000 Uani .
C13 C 0.47084(13) 0.94555(13) 0.01526(6) 0.0098 1.0000 Uani .
C14 C 0.55776(13) 0.85421(13) 0.04286(7) 0.0097 1.0000 Uani .
C15 C 0.70398(14) 0.87777(14) 0.04192(7) 0.0128 1.0000 Uani .
C16 C 0.75884(14) 0.97956(13) 0.01304(7) 0.0111 1.0000 Uani .
S17 S 0.40787(3) 0.37385(3) 0.394511(16) 0.0115 1.0000 Uani .
O18 O 0.31319(11) 0.30135(11) 0.33781(5) 0.0177 1.0000 Uani .
O19 O 0.33510(11) 0.43421(11) 0.44986(5) 0.0186 1.0000 Uani .
O20 O 0.50457(11) 0.46541(11) 0.36908(6) 0.0190 1.0000 Uani .
C21 C 0.50669(14) 0.25531(13) 0.43099(7) 0.0110 1.0000 Uani .
C22 C 0.44385(14) 0.14630(13) 0.45718(7) 0.0110 1.0000 Uani .
C23 C 0.29768(14) 0.12165(14) 0.45567(7) 0.0124 1.0000 Uani .
C24 C 0.24114(14) 0.01776(14) 0.48255(7) 0.0121 1.0000 Uani .
C25 C 0.67540(14) 0.07362(13) 0.48630(6) 0.0104 1.0000 Uani .
C26 C 0.53009(14) 0.05548(13) 0.48601(6) 0.0100 1.0000 Uani .
C27 C 0.73100(13) 0.18126(13) 0.45642(7) 0.0109 1.0000 Uani .
C28 C 0.64742(14) 0.27107(14) 0.42977(7) 0.0123 1.0000 Uani .
S29 S 0.90994(3) 0.20355(3) 0.448158(17) 0.0123 1.0000 Uani .
O30 O 0.94545(11) 0.08774(11) 0.40617(5) 0.0180 1.0000 Uani .
O31 O 0.92628(12) 0.32365(12) 0.41600(7) 0.0251 1.0000 Uani .
O32 O 0.98040(10) 0.21954(11) 0.51922(5) 0.0176 1.0000 Uani .
O33 O 0.8955(2) 0.89339(18) 0.22213(8) 0.0580 1.0000 Uani .
O34 O 0.08962(18) 0.12692(19) 0.28163(8) 0.0559 1.0000 Uani .
N35 N 0.90855(13) 0.46397(12) 0.08800(6) 0.0160 1.0000 Uani .
C36 C 0.88087(16) 0.42101(15) 0.15648(7) 0.0177 1.0000 Uani .
C37 C 0.77599(16) 0.30229(16) 0.14457(8) 0.0199 1.0000 Uani .
C38 C 0.73108(17) 0.25925(16) 0.21167(8) 0.0222 1.0000 Uani .
C39 C 0.63319(19) 0.13535(16) 0.19548(8) 0.0244 1.0000 Uani .
C40 C 0.57410(18) 0.08786(16) 0.25885(8) 0.0227 1.0000 Uani .
C41 C 0.47676(19) -0.03568(17) 0.23781(8) 0.0267 1.0000 Uani .
C42 C 0.40378(19) -0.08533(17) 0.29639(8) 0.0264 1.0000 Uani .
C43 C 0.31521(18) -0.21217(17) 0.26975(8) 0.0245 1.0000 Uani .
C44 C 0.22617(18) -0.26702(16) 0.32127(8) 0.0243 1.0000 Uani .
N45 N 0.33879(14) 0.34883(14) 0.19696(7) 0.0218 1.0000 Uani .
C46 C 0.24811(15) 0.29854(14) 0.14365(7) 0.0152 1.0000 Uani .
N47 N 0.25407(14) 0.34463(14) 0.08296(6) 0.0206 1.0000 Uani .
N48 N 0.15176(15) 0.20518(14) 0.15039(7) 0.0232 1.0000 Uani .
N49 N 0.73703(15) 0.66103(14) 0.41551(6) 0.0224 1.0000 Uani .
C50 C 0.74421(16) 0.70668(15) 0.35478(8) 0.0168 1.0000 Uani .
N51 N 0.83189(15) 0.80780(14) 0.34958(7) 0.0249 1.0000 Uani .
N52 N 0.66561(15) 0.64602(14) 0.29934(7) 0.0228 1.0000 Uani .
N53 N 0.08960(13) -0.45706(12) 0.40563(6) 0.0156 1.0000 Uani .
C54 C 0.05335(17) -0.46538(16) 0.32880(8) 0.0208 1.0000 Uani .
C1 C 0.16667(18) -0.40514(16) 0.29242(8) 0.0240 1.0000 Uani .
H25 H 0.1468 0.0051 0.4812 0.0152 1.0000 Uiso R
H33 H 0.7615 0.8207 0.0624 0.0151 1.0000 Uiso R
H36 H 0.3200 0.6632 0.0948 0.0163 1.0000 Uiso R
H1 H 0.2407 0.1787 0.4342 0.0149 1.0000 Uiso R
H2 H 0.3339 0.3250 0.2382 0.0255 1.0000 Uiso R
H11 H 0.8533 0.9914 0.0126 0.0150 1.0000 Uiso R
H4 H 0.6702 0.6068 0.4201 0.0268 1.0000 Uiso R
H5 H 0.8123 0.2395 0.2410 0.0261 1.0000 Uiso R
H6 H 0.9695 0.4010 0.1800 0.0214 1.0000 Uiso R
H7 H 0.3245 0.3932 0.0761 0.0262 1.0000 Uiso R
H8 H 0.6692 0.6701 0.2580 0.0272 1.0000 Uiso R
H9 H 0.2027 0.3046 0.0476 0.0266 1.0000 Uiso R
H10 H 0.8458 0.4925 0.1838 0.0219 1.0000 Uiso R
H12 H 0.1775 -0.4753 0.4168 0.0242 1.0000 Uiso R
H14 H 0.2571 -0.1981 0.2284 0.0299 1.0000 Uiso R
H15 H 0.6874 0.3303 0.2359 0.0276 1.0000 Uiso R
H16 H 0.1474 0.1769 0.1902 0.0289 1.0000 Uiso R
H17 H -0.0295 -0.4183 0.3222 0.0257 1.0000 Uiso R
H18 H 0.5222 0.1562 0.2804 0.0270 1.0000 Uiso R
H19 H 0.3975 0.4115 0.1912 0.0269 1.0000 Uiso R
H20 H 0.9393 0.3968 0.0611 0.0245 1.0000 Uiso R
H21 H 0.1062 0.1651 0.1137 0.0287 1.0000 Uiso R
H22 H 0.0782 -0.3760 0.4259 0.0234 1.0000 Uiso R
H23 H 0.3470 -0.0169 0.3135 0.0314 1.0000 Uiso R
H24 H 0.9705 0.5334 0.0936 0.0242 1.0000 Uiso R
H26 H 0.5566 0.1506 0.1623 0.0277 1.0000 Uiso R
H27 H 0.6473 0.0702 0.2919 0.0266 1.0000 Uiso R
H28 H 0.5291 -0.1073 0.2182 0.0310 1.0000 Uiso R
H29 H 0.8474 0.8306 0.3098 0.0285 1.0000 Uiso R
H30 H 0.4720 -0.1017 0.3338 0.0307 1.0000 Uiso R
H31 H 0.7870 0.6998 0.4509 0.0276 1.0000 Uiso R
H32 H 0.0326 -0.5567 0.3115 0.0252 1.0000 Uiso R
H34 H 0.3772 -0.2795 0.2558 0.0293 1.0000 Uiso R
H35 H 0.6070 0.5800 0.3037 0.0268 1.0000 Uiso R
H37 H 0.8152 0.2290 0.1193 0.0227 1.0000 Uiso R
H38 H 0.6960 0.3233 0.1155 0.0245 1.0000 Uiso R
H39 H 0.6806 0.0655 0.1731 0.0290 1.0000 Uiso R
H40 H 0.1266 -0.4034 0.2436 0.0292 1.0000 Uiso R
H41 H 0.2814 -0.2686 0.3655 0.0289 1.0000 Uiso R
H43 H 0.8299 0.4868 0.0667 0.0246 1.0000 Uiso R
H44 H 0.4063 -0.0178 0.2023 0.0328 1.0000 Uiso R
H45 H 0.8787 0.8472 0.3866 0.0303 1.0000 Uiso R
H46 H 0.2437 -0.4639 0.2943 0.0293 1.0000 Uiso R
H47 H 0.0343 -0.5152 0.4227 0.0233 1.0000 Uiso R
H48 H 0.0243 0.1048 0.3017 0.0838 1.0000 Uiso R
H49 H 0.1535 -0.2098 0.3306 0.0301 1.0000 Uiso R
H13 H 0.6871 0.3418 0.4118 0.0171 1.0000 Uiso R
H50 H 0.1503 0.1728 0.3088 0.0837 1.0000 Uiso R
H3 H 0.8528 0.8382 0.1912 0.0871 1.0000 Uiso R
H55 H 0.9739 0.9039 0.2139 0.0879 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 0.0033 0.0016 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 0.0061 0.0033 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 0.0106 0.0060 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 0.1246 0.1234 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'
loop_
_montpellier_diffrn_reflns_class_number
_montpellier_diffrn_reflns_class_d_res_high
_montpellier_diffrn_reflns_class_d_res_low
_montpellier_diffrn_reflns_class_redundancy
_montpellier_diffrn_reflns_class_av_i/ui
_diffrn_reflns_class_av_R_eq
_montpellier_diffrn_reflns_class_completeness_shell
_montpellier_diffrn_reflns_class_cumul_completeness
0 100.0 1.66 2.9 42.14 0.016 99.9 99.89
1 1.66 1.33 2.3 25.06 0.020 100.0 99.94
2 1.33 1.16 2.0 21.37 0.023 100.0 99.96
3 1.16 1.05 1.8 15.49 0.028 100.0 99.97
4 1.05 0.98 1.7 12.06 0.033 100.0 99.98
5 0.98 0.92 1.5 9.91 0.040 100.0 99.98
6 0.92 0.87 1.4 8.28 0.046 99.9 99.97
7 0.87 0.84 1.3 7.46 0.048 100.0 99.97
8 0.83 0.80 1.3 6.61 0.052 99.9 99.96
9 0.80 0.73 1.2 5.40 0.072 36.2 84.91
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
O2 . S1 O3 113.45(6) yes
O2 . S1 O4 111.59(6) yes
O3 . S1 O4 112.14(6) yes
O2 . S1 C5 106.01(6) yes
O3 . S1 C5 106.52(6) yes
O4 . S1 C5 106.55(6) yes
S1 . C5 C6 117.23(11) yes
S1 . C5 C14 121.38(10) yes
C6 . C5 C14 121.39(13) yes
C5 . C6 C7 120.60(13) yes
C5 . C6 H36 119.0 no
C7 . C6 H36 120.4 no
C6 . C7 S8 117.09(10) yes
C6 . C7 C12 120.83(12) yes
S8 . C7 C12 122.07(10) yes
C7 . S8 O9 106.33(6) yes
C7 . S8 O10 104.84(6) yes
O9 . S8 O10 111.58(7) yes
C7 . S8 O11 107.44(6) yes
O9 . S8 O11 112.48(6) yes
O10 . S8 O11 113.51(7) yes
C16 2_675 C12 C7 123.07(12) yes
C16 2_675 C12 C13 118.38(12) yes
C7 . C12 C13 118.53(12) yes
C13 2_675 C13 C12 119.74(15) yes
C13 2_675 C13 C14 119.99(15) yes
C12 . C13 C14 120.27(12) yes
C13 . C14 C5 118.25(12) yes
C13 . C14 C15 118.35(12) yes
C5 . C14 C15 123.40(12) yes
C14 . C15 C16 121.69(12) yes
C14 . C15 H33 118.5 no
C16 . C15 H33 119.9 no
C12 2_675 C16 C15 121.72(12) yes
C12 2_675 C16 H11 118.6 no
C15 . C16 H11 119.7 no
O18 . S17 O19 111.76(7) yes
O18 . S17 O20 111.68(6) yes
O19 . S17 O20 113.59(7) yes
O18 . S17 C21 106.34(6) yes
O19 . S17 C21 106.56(6) yes
O20 . S17 C21 106.34(6) yes
S17 . C21 C22 121.48(10) yes
S17 . C21 C28 117.17(11) yes
C22 . C21 C28 121.28(13) yes
C21 . C22 C23 123.24(12) yes
C21 . C22 C26 118.27(12) yes
C23 . C22 C26 118.49(12) yes
C22 . C23 C24 121.64(13) yes
C22 . C23 H1 118.4 no
C24 . C23 H1 119.9 no
C25 2_656 C24 C23 121.47(13) yes
C25 2_656 C24 H25 119.0 no
C23 . C24 H25 119.6 no
C24 2_656 C25 C26 118.68(12) yes
C24 2_656 C25 C27 122.87(12) yes
C26 . C25 C27 118.45(12) yes
C26 2_656 C26 C22 119.81(15) yes
C26 2_656 C26 C25 119.84(15) yes
C22 . C26 C25 120.34(12) yes
C25 . C27 C28 121.16(13) yes
C25 . C27 S29 121.35(10) yes
C28 . C27 S29 117.44(11) yes
C27 . C28 C21 120.40(13) yes
C27 . C28 H13 119.1 no
C21 . C28 H13 120.5 no
C27 . S29 O30 107.26(6) yes
C27 . S29 O31 104.80(7) yes
O30 . S29 O31 113.80(7) yes
C27 . S29 O32 106.21(6) yes
O30 . S29 O32 112.54(6) yes
O31 . S29 O32 111.53(7) yes
H3 . O33 H55 108.8 no
H48 . O34 H50 111.3 no
C36 . N35 H20 109.6 no
C36 . N35 H24 111.3 no
H20 . N35 H24 109.5 no
C36 . N35 H43 108.7 no
H20 . N35 H43 109.2 no
H24 . N35 H43 108.5 no
N35 . C36 C37 109.58(12) yes
N35 . C36 H6 107.3 no
C37 . C36 H6 112.1 no
N35 . C36 H10 108.6 no
C37 . C36 H10 109.9 no
H6 . C36 H10 109.4 no
C36 . C37 C38 113.37(13) yes
C36 . C37 H37 108.9 no
C38 . C37 H37 108.7 no
C36 . C37 H38 108.7 no
C38 . C37 H38 109.4 no
H37 . C37 H38 107.7 no
C37 . C38 C39 110.04(13) yes
C37 . C38 H5 109.0 no
C39 . C38 H5 108.4 no
C37 . C38 H15 109.1 no
C39 . C38 H15 110.8 no
H5 . C38 H15 109.5 no
C38 . C39 C40 114.61(13) yes
C38 . C39 H26 109.4 no
C40 . C39 H26 108.0 no
C38 . C39 H39 108.9 no
C40 . C39 H39 108.7 no
H26 . C39 H39 106.9 no
C39 . C40 C41 111.02(13) yes
C39 . C40 H18 109.3 no
C41 . C40 H18 107.9 no
C39 . C40 H27 109.7 no
C41 . C40 H27 109.6 no
H18 . C40 H27 109.2 no
C40 . C41 C42 115.23(14) yes
C40 . C41 H28 108.8 no
C42 . C41 H28 107.8 no
C40 . C41 H44 108.6 no
C42 . C41 H44 107.3 no
H28 . C41 H44 108.9 no
C41 . C42 C43 110.24(13) yes
C41 . C42 H23 107.6 no
C43 . C42 H23 110.4 no
C41 . C42 H30 109.4 no
C43 . C42 H30 109.3 no
H23 . C42 H30 109.8 no
C42 . C43 C44 116.02(13) yes
C42 . C43 H14 108.5 no
C44 . C43 H14 109.3 no
C42 . C43 H34 107.5 no
C44 . C43 H34 107.7 no
H14 . C43 H34 107.5 no
C43 . C44 C1 109.51(13) yes
C43 . C44 H41 109.7 no
C1 . C44 H41 109.8 no
C43 . C44 H49 110.3 no
C1 . C44 H49 110.9 no
H41 . C44 H49 106.6 no
C46 . N45 H2 121.1 no
C46 . N45 H19 118.6 no
H2 . N45 H19 120.0 no
N45 . C46 N47 118.82(14) yes
N45 . C46 N48 121.15(14) yes
N47 . C46 N48 120.03(14) yes
C46 . N47 H7 120.0 no
C46 . N47 H9 118.1 no
H7 . N47 H9 118.5 no
C46 . N48 H16 119.6 no
C46 . N48 H21 118.1 no
H16 . N48 H21 121.3 no
C50 . N49 H4 119.1 no
C50 . N49 H31 118.8 no
H4 . N49 H31 120.4 no
N49 . C50 N51 120.31(14) yes
N49 . C50 N52 118.83(14) yes
N51 . C50 N52 120.81(14) yes
C50 . N51 H29 121.5 no
C50 . N51 H45 118.7 no
H29 . N51 H45 119.7 no
C50 . N52 H8 122.3 no
C50 . N52 H35 119.7 no
H8 . N52 H35 118.0 no
C54 . N53 H12 112.1 no
C54 . N53 H22 109.8 no
H12 . N53 H22 108.9 no
C54 . N53 H47 109.4 no
H12 . N53 H47 108.0 no
H22 . N53 H47 108.7 no
N53 . C54 C1 112.87(13) yes
N53 . C54 H17 106.1 no
C1 . C54 H17 110.2 no
N53 . C54 H32 107.2 no
C1 . C54 H32 110.7 no
H17 . C54 H32 109.7 no
C44 . C1 C54 117.17(13) yes
C44 . C1 H40 108.0 no
C54 . C1 H40 105.9 no
C44 . C1 H46 107.5 no
C54 . C1 H46 107.4 no
H40 . C1 H46 110.8 no
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
S1 O2 . 1.4610(10) yes
S1 O3 . 1.4508(11) yes
S1 O4 . 1.4624(10) yes
S1 C5 . 1.7773(14) yes
C5 C6 . 1.3840(19) yes
C5 C14 . 1.4093(19) yes
C6 C7 . 1.3879(19) yes
C6 H36 . 0.919 no
C7 S8 . 1.7840(13) yes
C7 C12 . 1.4108(19) yes
S8 O9 . 1.4685(10) yes
S8 O10 . 1.4539(11) yes
S8 O11 . 1.4464(10) yes
C12 C16 2_675 1.4367(19) yes
C12 C13 . 1.4319(18) yes
C13 C13 2_675 1.436(3) yes
C13 C14 . 1.4264(18) yes
C14 C15 . 1.4402(18) yes
C15 C16 . 1.3474(19) yes
C15 H33 . 0.937 no
C16 H11 . 0.928 no
S17 O18 . 1.4623(10) yes
S17 O19 . 1.4546(11) yes
S17 O20 . 1.4507(11) yes
S17 C21 . 1.7767(14) yes
C21 C22 . 1.4108(19) yes
C21 C28 . 1.3817(19) yes
C22 C23 . 1.4354(19) yes
C22 C26 . 1.4280(19) yes
C23 C24 . 1.350(2) yes
C23 H1 . 0.942 no
C24 C25 2_656 1.4355(19) yes
C24 H25 . 0.923 no
C25 C26 . 1.4241(19) yes
C25 C27 . 1.4089(19) yes
C26 C26 2_656 1.434(3) yes
C27 C28 . 1.3876(19) yes
C27 S29 . 1.7802(14) yes
C28 H13 . 0.921 no
S29 O30 . 1.4457(11) yes
S29 O31 . 1.4525(11) yes
S29 O32 . 1.4692(10) yes
O33 H3 . 0.834 no
O33 H55 . 0.805 no
O34 H48 . 0.816 no
O34 H50 . 0.833 no
N35 C36 . 1.4967(18) yes
N35 H20 . 0.903 no
N35 H24 . 0.893 no
N35 H43 . 0.898 no
C36 C37 . 1.518(2) yes
C36 H6 . 0.988 no
C36 H10 . 0.960 no
C37 C38 . 1.523(2) yes
C37 H37 . 0.974 no
C37 H38 . 0.973 no
C38 C39 . 1.520(2) yes
C38 H5 . 0.981 no
C38 H15 . 0.971 no
C39 C40 . 1.530(2) yes
C39 H26 . 0.975 no
C39 H39 . 0.967 no
C40 C41 . 1.521(2) yes
C40 H18 . 0.975 no
C40 H27 . 0.957 no
C41 C42 . 1.524(2) yes
C41 H28 . 0.989 no
C41 H44 . 0.971 no
C42 C43 . 1.519(2) yes
C42 H23 . 0.976 no
C42 H30 . 0.977 no
C43 C44 . 1.525(2) yes
C43 H14 . 0.971 no
C43 H34 . 0.985 no
C44 C1 . 1.515(2) yes
C44 H41 . 0.974 no
C44 H49 . 0.973 no
N45 C46 . 1.3262(19) yes
N45 H2 . 0.870 no
N45 H19 . 0.857 no
C46 N47 . 1.3286(19) yes
C46 N48 . 1.324(2) yes
N47 H7 . 0.854 no
N47 H9 . 0.855 no
N48 H16 . 0.863 no
N48 H21 . 0.848 no
N49 C50 . 1.329(2) yes
N49 H4 . 0.848 no
N49 H31 . 0.844 no
C50 N51 . 1.320(2) yes
C50 N52 . 1.3246(19) yes
N51 H29 . 0.859 no
N51 H45 . 0.856 no
N52 H8 . 0.872 no
N52 H35 . 0.875 no
N53 C54 . 1.4937(19) yes
N53 H12 . 0.906 no
N53 H22 . 0.897 no
N53 H47 . 0.893 no
C54 C1 . 1.511(2) yes
C54 H17 . 0.980 no
C54 H32 . 0.958 no
C1 H40 . 0.995 no
C1 H46 . 1.000 no
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
C24 H25 O30 1_455 133.16(4) 0.923 2.590 3.290(2) yes
C24 H25 O32 2_656 123.13(4) 0.923 2.540 3.141(2) yes
C15 H33 O4 . 123.15(4) 0.937 2.520 3.132(2) yes
C23 H1 O18 . 122.15(4) 0.942 2.512 3.117(2) yes
N45 H2 O18 . 170.18(5) 0.870 2.012 2.874(2) yes
N49 H4 O20 . 147.27(4) 0.848 2.175 2.925(2) yes
N47 H7 O3 . 144.52(4) 0.854 2.225 2.963(2) yes
N52 H8 O4 . 168.40(5) 0.872 2.023 2.883(2) yes
N47 H9 O9 2_565 143.05(4) 0.855 2.276 3.004(2) yes
N53 H12 O19 1_545 161.05(5) 0.906 1.953 2.825(2) yes
N48 H16 O34 . 165.68(7) 0.863 2.032 2.876(2) yes
N45 H19 O3 . 152.19(5) 0.857 2.113 2.899(2) yes
N35 H20 O9 2_665 170.17(5) 0.903 1.966 2.861(2) yes
N48 H21 O9 2_565 135.41(4) 0.848 2.481 3.142(2) yes
N48 H21 O11 1_545 121.90(4) 0.848 2.465 3.001(2) yes
N53 H22 O32 2_656 166.59(5) 0.897 1.975 2.856(2) yes
N35 H24 O10 1_655 173.02(5) 0.893 1.882 2.770(2) yes
N51 H29 O33 . 175.36(6) 0.859 1.982 2.840(2) yes
N49 H31 O32 2_766 137.72(4) 0.844 2.363 3.041(2) yes
N52 H35 O20 . 149.01(5) 0.875 2.110 2.895(2) yes
N35 H43 O2 . 164.77(5) 0.898 1.922 2.798(2) yes
N51 H45 O30 1_565 123.80(4) 0.856 2.483 3.043(2) yes
N51 H45 O32 2_766 135.31(4) 0.856 2.380 3.049(2) yes
N53 H47 O31 1_445 152.60(5) 0.893 1.883 2.707(2) yes
O34 H48 O30 1_455 146.01(5) 0.816 2.268 2.980(2) yes
O34 H50 O18 . 157.43(5) 0.833 1.989 2.777(2) yes
O33 H3 O4 . 150.82(5) 0.834 2.072 2.829(2) yes
O33 H55 O11 1_655 126.85(5) 0.805 2.519 3.070(2) yes
