#------------------------------------------------------------------------------
#$Date: 2020-07-28 01:17:07 +0300 (Tue, 28 Jul 2020) $
#$Revision: 254603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003641.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_4003641
loop_
_publ_author_name
'Goronzy, Dominic P.'
'Staněk, Jan'
'Avery, Erin'
'Guo, Han'
'Bastl, Zdeněk'
'Dušek, Michal'
'Gallup, Nathan M.'
'Gün, Saliha'
'Kučeráková, Monika'
'Levandowski, Brian J.'
'Macháček, Jan'
'Šícha, Václav'
'Thomas, John C.'
'Yavuz, Adem'
'Houk, K. N.'
'Danışman, Mehmet Fatih'
'Mete, Ersen'
'Alexandrova, Anastassia N.'
'Baše, Tomáš'
'Weiss, Paul S.'
_publ_section_title
;
 Influence of Terminal Carboxyl Groups on the Structure and Reactivity of
 Functionalized m-Carboranethiolate Self-Assembled Monolayers
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02722
_journal_year                    2020
_chemical_formula_moiety         'C6 H24 B20 O4 S2'
_chemical_formula_sum            'C6 H24 B20 O4 S2'
_chemical_formula_weight         440.6
_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_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.7080(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.2102(4)
_cell_length_b                   6.90160(10)
_cell_length_c                   23.2398(5)
_cell_measurement_reflns_used    22186
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.94
_cell_measurement_theta_min      4.37
_cell_volume                     4487.21(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.31a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.31a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.31a (Agilent, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.013
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35917
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        66.9
_diffrn_reflns_theta_max         66.9
_diffrn_reflns_theta_min         3.93
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.236
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.31a (Agilent, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.3043
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.8317
_exptl_crystal_size_mid          0.0949
_exptl_crystal_size_min          0.0657
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.34
_refine_ls_goodness_of_fit_ref   2.29
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    24
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.0367
_refine_ls_shift/su_mean         0.0024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                3644
_reflns_number_total             3932
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            cm0c02722_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 
;
_cod_database_code               4003641
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.261686(14) 0.13215(6) 0.141709(19) Uani 0.02582(19) 8 1 d . . .
S2 S 0.990869(15) 0.13720(6) 0.06479(3) Uani 0.0330(2) 8 1 d . . .
C1 C 0.32204(6) 0.6967(3) 0.24627(8) Uani 0.0248(7) 8 1 d . . .
C4 C 0.85542(4) 0.4307(2) 0.02217(7) Uani 0.0165(6) 8 1 d . . .
C5 C 0.39307(5) 0.5004(2) 0.24874(7) Uani 0.0194(6) 8 1 d . . .
C6 C 0.90423(6) 0.6925(3) -0.00638(9) Uani 0.0302(7) 8 1 d . . .
B1 B 0.91697(6) 0.4663(3) -0.02759(9) Uani 0.0225(7) 8 1 d . . .
B2 B 0.34408(6) 0.4404(3) 0.17388(8) Uani 0.0187(7) 8 1 d . . .
B3 B 0.33320(6) 0.3094(3) 0.28356(9) Uani 0.0215(7) 8 1 d . . .
B4 B 0.95077(6) 0.4806(3) 0.11334(9) Uani 0.0205(7) 8 1 d . . .
B5 B 0.92382(6) 0.6986(3) 0.07593(9) Uani 0.0218(7) 8 1 d . . .
B6 B 0.28983(6) 0.4922(3) 0.24001(9) Uani 0.0231(7) 8 1 d . . .
B7 B 0.89233(6) 0.5384(3) 0.09659(8) Uani 0.0199(7) 8 1 d . . .
B8 B 0.29639(6) 0.5735(3) 0.17249(8) Uani 0.0204(7) 8 1 d . . .
B9 B 0.34286(6) 0.5492(3) 0.31394(9) Uani 0.0238(7) 8 1 d . . .
B10 B 0.85839(6) 0.5242(3) -0.04414(9) Uani 0.0215(7) 8 1 d . . .
B11 B 0.30419(6) 0.3226(3) 0.19477(8) Uani 0.0178(6) 8 1 d . . .
B12 B 0.94609(6) 0.3297(3) 0.04746(9) Uani 0.0190(7) 8 1 d . . .
B13 B 0.86366(7) 0.6751(3) 0.02175(9) Uani 0.0215(7) 8 1 d . . .
B14 B 0.36690(6) 0.2785(3) 0.24283(8) Uani 0.0188(7) 8 1 d . . .
B15 B 0.35329(7) 0.6809(3) 0.20537(9) Uani 0.0208(7) 8 1 d . . .
B16 B 0.90514(6) 0.3033(3) 0.07752(8) Uani 0.0173(6) 8 1 d . . .
B17 B 0.39058(6) 0.4184(3) 0.31683(9) Uani 0.0221(7) 8 1 d . . .
B18 B 0.88412(6) 0.2946(3) -0.00953(8) Uani 0.0186(7) 8 1 d . . .
B19 B 0.38223(7) 0.6677(3) 0.29375(9) Uani 0.0217(7) 8 1 d . . .
B20 B 0.95818(6) 0.5812(3) 0.04820(9) Uani 0.0220(7) 8 1 d . . .
H1b13 H 0.8373(5) 0.778(2) 0.0152(9) Uiso 0.0258 8 1 d . . .
H1b4 H 0.9796(4) 0.472(3) 0.1625(4) Uiso 0.0246 8 1 d . . .
H1b5 H 0.9363(6) 0.8312(15) 0.1017(8) Uiso 0.0262 8 1 d . . .
H1b6 H 0.2557(3) 0.508(3) 0.2357(9) Uiso 0.0277 8 1 d . . .
H1b10 H 0.8268(4) 0.527(3) -0.0908(5) Uiso 0.0258 8 1 d . . .
H1b9 H 0.3414(7) 0.593(3) 0.3565(6) Uiso 0.0285 8 1 d . . .
H1b1 H 0.9251(7) 0.455(3) -0.0663(6) Uiso 0.027 8 1 d . . .
H1b8 H 0.2672(4) 0.636(2) 0.1302(6) Uiso 0.0245 8 1 d . . .
H1b2 H 0.3493(6) 0.414(3) 0.1331(6) Uiso 0.0224 8 1 d . . .
H1b7 H 0.8803(6) 0.562(3) 0.1309(7) Uiso 0.0238 8 1 d . . .
H1b16 H 0.9025(6) 0.1787(16) 0.1020(8) Uiso 0.0207 8 1 d . . .
H1b17 H 0.4229(4) 0.378(3) 0.3595(6) Uiso 0.0265 8 1 d . . .
H1b18 H 0.8678(6) 0.1665(16) -0.0362(8) Uiso 0.0223 8 1 d . . .
H1b3 H 0.3283(7) 0.1928(18) 0.3091(8) Uiso 0.0258 8 1 d . . .
H1b14 H 0.3846(6) 0.1505(16) 0.2419(9) Uiso 0.0225 8 1 d . . .
H1b15 H 0.3616(6) 0.7947(19) 0.1823(8) Uiso 0.0249 8 1 d . . .
H1b19 H 0.4069(5) 0.780(2) 0.3199(8) Uiso 0.026 8 1 d . . .
H1b20 H 0.9914(4) 0.643(3) 0.0597(9) Uiso 0.029(5) 8 1 d . . .
H1c1 H 0.3081(7) 0.835(2) 0.2466(10) Uiso 0.0297 8 1 d . . .
H1c6 H 0.9053(8) 0.823(2) -0.0293(10) Uiso 0.0362 8 1 d . . .
H1s1 H 0.2666(6) 0.150(3) 0.0974(9) Uiso 0.031 8 1 d . . .
H1s2 H 1.0121(10) 0.214(3) 0.045(2) Uiso 0.0395 8 0.5 d . . .
H2s2 H 0.9792(11) 0.097(4) 0.0121(9) Uiso 0.0395 8 0.5 d . . .
O1a O 0.80095(4) 0.17839(16) 0.00794(7) Uani 0.0312(5) 8 1 d . . .
O2a O 0.77808(7) 0.4839(3) 0.00708(11) Uani 0.0286(4) 8 1 d . . .
C2a C 0.80792(7) 0.3539(3) 0.01139(12) Uani 0.0193(5) 8 1 d . . .
H1o2a H 0.7510(7) 0.429(3) -0.0005(8) Uiso 0.0343 8 1 d . . .
O1b O 0.45922(13) 0.6576(4) 0.2490(4) Uani 0.0312(8) 8 0.522(5) d . . .
O2b O 0.46237(16) 0.3381(5) 0.2651(5) Uani 0.0286(7) 8 0.522(5) d . . .
C2b C 0.44254(12) 0.5049(4) 0.2558(2) Uani 0.0193(9) 8 0.522(5) d . . .
H1o2b H 0.4895(9) 0.348(3) 0.2643(12) Uiso 0.0343 8 0.522(5) d . . .
O1c O 0.4551(2) 0.3586(5) 0.2348(4) Uani 0.0312(5) 8 0.478(5) d . . .
O2c O 0.4574(2) 0.6764(6) 0.2535(5) Uani 0.0286(5) 8 0.478(5) d . . .
C2c C 0.43868(11) 0.5073(5) 0.2447(3) Uani 0.0193(5) 8 0.478(5) d . . .
H1o2c H 0.4847(7) 0.670(3) 0.2532(12) Uiso 0.0343 8 0.478(5) d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0090 0.0039 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.3331 0.5567 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B11 S1 H1s1 . . . 97.9(9) ?
B12 S2 H1s2 . . . 97.9(13) ?
B12 S2 H2s2 . . . 97.9(16) ?
H1s2 S2 H2s2 . . . 68(2) ?
C2b C5 C2c . . . 8.4(3) ?
C2a O2a H1o2a . . . 110.1(13) ?
C4 C2a O1a . . . 119.48(19) ?
C4 C2a O2a . . . 115.09(18) ?
O1a C2a O2a . . . 125.4(2) ?
C2b O1b O2c . . . 104(3) ?
C2b O1b C2c . . . 10.5(3) ?
C2b O1b H1o2c . . . 125.3(15) ?
O2c O1b C2c . . . 108(3) ?
O2c O1b H1o2c . . . 116(3) ?
C2c O1b H1o2c . . . 127.1(16) ?
C2b O2b H1o2b . . . 110.1(13) ?
C2b O2b O1c . . . 74.5(6) ?
C2b O2b C2c . . . 9.3(3) ?
H1o2b O2b O1c . . . 77.8(19) ?
H1o2b O2b C2c . . . 108.7(14) ?
O1c O2b C2c . . . 65.5(6) ?
C5 C2b O1b . . . 120.4(3) ?
C5 C2b O2b . . . 114.1(4) ?
C5 C2b O1c . . . 117.3(3) ?
C5 C2b O2c . . . 113.9(4) ?
C5 C2b C2c . . . 85.4(16) ?
O1b C2b O2b . . . 125.4(5) ?
O1b C2b O1c . . . 113.0(6) ?
O1b C2b O2c . . . 8.4(6) ?
O1b C2b C2c . . . 79.5(13) ?
O2b C2b O1c . . . 28.9(6) ?
O2b C2b O2c . . . 132.0(6) ?
O2b C2b C2c . . . 102.1(15) ?
O1c C2b O2c . . . 121.4(7) ?
O1c C2b C2c . . . 73.9(14) ?
O2c C2b C2c . . . 83.7(13) ?
O2b O1c C2b . . . 76.5(8) ?
O2b O1c C2c . . . 86.4(9) ?
C2b O1c C2c . . . 10.1(3) ?
O1b O2c C2b . . . 68(3) ?
O1b O2c C2c . . . 63(3) ?
O1b O2c H1o2c . . . 52(3) ?
C2b O2c C2c . . . 10.0(3) ?
C2b O2c H1o2c . . . 110.2(14) ?
C2c O2c H1o2c . . . 110.1(14) ?
C5 C2c O1b . . . 122.0(4) ?
C5 C2c O2b . . . 110.4(5) ?
C5 C2c C2b . . . 86.1(18) ?
C5 C2c O1c . . . 120.3(4) ?
C5 C2c O2c . . . 114.3(5) ?
O1b C2c O2b . . . 121.6(4) ?
O1b C2c C2b . . . 90.0(13) ?
O1b C2c O1c . . . 117.7(6) ?
O1b C2c O2c . . . 8.3(6) ?
O2b C2c C2b . . . 68.6(13) ?
O2b C2c O1c . . . 28.2(6) ?
O2b C2c O2c . . . 126.5(4) ?
C2b C2c O1c . . . 96.0(14) ?
C2b C2c O2c . . . 86.3(13) ?
O1c C2c O2c . . . 125.4(7) ?
O1b H1o2c O2c . . . 11.3(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 B11 . . 1.8574(17) ?
S1 H1s1 . . 1.12(2) ?
S2 B12 . . 1.8527(19) ?
S2 H1s2 . . 1.12(4) ?
S2 H2s2 . . 1.12(2) ?
C4 C2a . . 1.518(3) ?
C5 C2b . . 1.519(5) ?
C5 C2c . . 1.518(5) ?
B1 H1b1 . . 1.06(2) ?
B2 H1b2 . . 1.058(19) ?
B3 H1b3 . . 1.058(18) ?
B4 H1b4 . . 1.058(8) ?
B5 H1b5 . . 1.058(12) ?
B6 H1b6 . . 1.058(14) ?
B7 H1b7 . . 1.06(2) ?
B8 H1b8 . . 1.058(12) ?
B9 H1b9 . . 1.058(18) ?
B10 H1b10 . . 1.058(8) ?
B13 H1b13 . . 1.058(16) ?
B14 H1b14 . . 1.058(15) ?
B15 H1b15 . . 1.058(19) ?
B16 H1b16 . . 1.058(16) ?
B17 H1b17 . . 1.058(10) ?
B18 H1b18 . . 1.058(12) ?
B19 H1b19 . . 1.058(13) ?
B20 H1b20 . . 1.058(14) ?
O1a C2a . . 1.228(2) ?
O2a C2a . . 1.282(3) ?
O2a H1o2a . . 0.89(2) ?
O1b C2b . . 1.228(6) ?
O1b O2c . . 0.194(12) ?
O1b C2c . . 1.207(5) ?
O1b H1o2c . . 0.78(3) ?
O2b C2b . . 1.282(5) ?
O2b H1o2b . . 0.89(3) ?
O2b O1c . . 0.637(13) ?
O2b C2c . . 1.347(5) ?
C2b O1c . . 1.270(7) ?
C2b O2c . . 1.287(7) ?
C2b C2c . . 0.223(7) ?
O1c C2c . . 1.228(7) ?
O2c C2c . . 1.282(6) ?
O2c H1o2c . . 0.89(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2a H1o2a O1a . . 7_655 0.89(2) 1.76(2) 2.641(3) 174.9(18) ?
O2b H1o2b O2b . . 2_655 0.89(3) 1.98(4) 2.838(13) 162(2) ?
O2b H1o2b O1c . . 2_655 0.89(3) 1.78(3) 2.662(11) 178(2) ?
O1c H1o2b O2b . . 2_655 0.98(2) 1.98(4) 2.662(11) 125(2) ?
O1c H1o2b O1c . . 2_655 0.98(2) 1.78(3) 2.617(9) 142(3) ?
O1b H1o2c O1b . . 2_655 0.78(3) 1.83(3) 2.605(8) 168(2) ?
O1b H1o2c O2c . . 2_655 0.78(3) 1.95(3) 2.720(12) 169(3) ?
O2c H1o2c O1b . . 2_655 0.89(3) 1.83(3) 2.720(12) 179(2) ?
O2c H1o2c O2c . . 2_655 0.89(3) 1.95(3) 2.832(14) 175(2) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
B12 . S2 . H1s2 . 4 0.01
B12 . S2 . H2s2 . 4 0.01
B11 . S1 . H1s1 . 4 0.01
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
B13 . H1b13 . 1 0.001
B4 . H1b4 . 1 0.001
B5 . H1b5 . 1 0.001
B1 . H1b1 . 1 0.001
B2 . H1b2 . 1 0.001
B3 . H1b3 . 1 0.001
B6 . H1b6 . 1 0.001
B7 . H1b7 . 1 0.001
B9 . H1b9 . 1 0.001
B10 . H1b10 . 1 0.001
B17 . H1b17 . 1 0.001
B16 . H1b16 . 1 0.001
B15 . H1b15 . 1 0.001
B18 . H1b18 . 1 0.001
B14 . H1b14 . 1 0.001
B19 . H1b19 . 1 0.001
B20 . H1b20 . 1 0.001
B8 . H1b8 . 1 0.001
C1 . H1c1 . 2 0.001
C6 . H1c6 . 2 0.001
S1 . H1s1 . 3 0.001
S2 . H1s2 . 3 0.001
S2 . H2s2 . 3 0.001
C4 . C2a . 4 0.001
C5 . C2b . 4 0.001
C5 . C2c . 4 0.001
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_e_label
_jana_atom_site_adp_e_type_symbol
_jana_atom_site_adp_e_11111
_jana_atom_site_adp_e_11112
_jana_atom_site_adp_e_11113
_jana_atom_site_adp_e_11122
_jana_atom_site_adp_e_11123
_jana_atom_site_adp_e_11133
_jana_atom_site_adp_e_11222
_jana_atom_site_adp_e_11223
_jana_atom_site_adp_e_11233
_jana_atom_site_adp_e_11333
_jana_atom_site_adp_e_12222
_jana_atom_site_adp_e_12223
_jana_atom_site_adp_e_12233
_jana_atom_site_adp_e_12333
_jana_atom_site_adp_e_13333
_jana_atom_site_adp_e_22222
_jana_atom_site_adp_e_22223
_jana_atom_site_adp_e_22233
_jana_atom_site_adp_e_22333
_jana_atom_site_adp_e_23333
_jana_atom_site_adp_e_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_f_label
_jana_atom_site_adp_f_type_symbol
_jana_atom_site_adp_f_111111
_jana_atom_site_adp_f_111112
_jana_atom_site_adp_f_111113
_jana_atom_site_adp_f_111122
_jana_atom_site_adp_f_111123
_jana_atom_site_adp_f_111133
_jana_atom_site_adp_f_111222
_jana_atom_site_adp_f_111223
_jana_atom_site_adp_f_111233
_jana_atom_site_adp_f_111333
_jana_atom_site_adp_f_112222
_jana_atom_site_adp_f_112223
_jana_atom_site_adp_f_112233
_jana_atom_site_adp_f_112333
_jana_atom_site_adp_f_113333
_jana_atom_site_adp_f_122222
_jana_atom_site_adp_f_122223
_jana_atom_site_adp_f_122233
_jana_atom_site_adp_f_122333
_jana_atom_site_adp_f_123333
_jana_atom_site_adp_f_133333
_jana_atom_site_adp_f_222222
_jana_atom_site_adp_f_222223
_jana_atom_site_adp_f_222233
_jana_atom_site_adp_f_222333
_jana_atom_site_adp_f_223333
_jana_atom_site_adp_f_233333
_jana_atom_site_adp_f_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
