#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:41:39 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/71/1567114.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_1567114
loop_
_publ_author_name
'Li, Cui-Cui'
'Zhang, Siqi'
'Tang, Jian'
'Jian, Ruijun'
'Xia, Yu'
'Zhao, Liang'
_publ_section_title
;
 Pyridine dicarbanion-bonded Ag₁₃ organometallic nanoclusters:
 synthesis and on-surface oxidative coupling reaction.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              8095
_journal_page_last               8103
_journal_paper_doi               10.1039/d2sc00989g
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         '2(C F3 O3 S), C16 H22 N2'
_chemical_formula_sum            'C18 H22 F6 N2 O6 S2'
_chemical_formula_weight         540.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-03 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                85.714(2)
_cell_angle_beta                 87.099(3)
_cell_angle_gamma                87.475(3)
_cell_formula_units_Z            3
_cell_length_a                   9.0344(3)
_cell_length_b                   12.9270(4)
_cell_length_c                   15.4280(5)
_cell_measurement_reflns_used    7752
_cell_measurement_temperature    173
_cell_measurement_theta_max      65.1340
_cell_measurement_theta_min      4.2830
_cell_volume                     1792.99(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9824
_diffrn_measured_fraction_theta_max 0.9824
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    1.00    --  -42.06  57.00 120.00  101
  2  ω   -115.00 -14.00   1.00    1.00    --  -42.06 -57.00 -30.00  101
  3  ω    -87.00  -6.00   1.00    1.00    --  -42.06 125.00-150.00   81
  4  ω    103.00 166.00   1.00    1.00    --   89.35  77.00-120.00   63
  5  ω     97.00 163.00   1.00    1.00    --   89.35 125.00-180.00   66
  6  ω      8.00 142.00   1.00    1.00    --   89.35 -15.00-150.00  134
  7  ω    103.00 166.00   1.00    1.00    --   89.35  77.00-180.00   63
  8  ω     17.00 118.00   1.00    1.00    --   89.35 -61.00-120.00  101
  9  ω     27.00 112.00   1.00    1.00    --   89.35-125.00-180.00   85
 10  ω     97.00 163.00   1.00    1.00    --   89.35 125.00-150.00   66
 11  ω     13.00 122.00   1.00    1.00    --   89.35 -77.00 150.00  109
 12  ω     27.00 112.00   1.00    1.00    --   89.35-125.00 -30.00   85
 13  ω     27.00 112.00   1.00    1.00    --   89.35-125.00  60.00   85
 14  ω     13.00 118.00   1.00    1.00    --   89.35 -30.00 120.00  105
 15  ω   -115.00 -14.00   1.00    1.00    --  -42.06 -57.00-150.00  101
 16  ω   -115.00 -74.00   1.00    1.00    --  -42.06 -57.00 -90.00   41
 17  ω   -115.00 -14.00   1.00    1.00    --  -42.06 -57.00  90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0011007000
_diffrn_orient_matrix_UB_12      0.0918926000
_diffrn_orient_matrix_UB_13      -0.0695915000
_diffrn_orient_matrix_UB_21      -0.1415712000
_diffrn_orient_matrix_UB_22      -0.0392898000
_diffrn_orient_matrix_UB_23      -0.0359857000
_diffrn_orient_matrix_UB_31      -0.0956890000
_diffrn_orient_matrix_UB_32      0.0657090000
_diffrn_orient_matrix_UB_33      0.0625439000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17157
_diffrn_reflns_theta_full        65.2307
_diffrn_reflns_theta_max         65.23
_diffrn_reflns_theta_min         3.43
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.5016
_exptl_crystal_description       block
_exptl_crystal_F_000             839.4592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.9051
_refine_diff_density_min         -0.5638
_refine_diff_density_rms         0.0733
_refine_ls_d_res_high            0.8490
_refine_ls_d_res_low             12.8803
_refine_ls_goodness_of_fit_ref   1.0569
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0569
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0763P)²+2.0130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4852
_reflns_number_total             6033
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2sc00989g2.cif
_cod_data_source_block           20201105-Pr-coupling
_cod_depositor_comments
'Adding full bibliography for 1567108--1567115.cif.'
_cod_database_code               1567114
_chemical_oxdiff_formula         CHONSF
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00V(H00b,H00c), C00X(H00d,H00e), C011(H01a,H01b), C015(H01m,H01n), C016(H01c,
 H01d), C018(H01e,H01f)
2.b Aromatic/amide H refined with riding coordinates:
 N007(H007), N009(H009), N00A(H00A), C00I(H00I), C00J(H00J), C00L(H00L),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00Y(H00Y), C00Z(H00Z)
2.c Idealised Me refined as rotating group:
 C01B(H01o,H01p,H01q), C01E(H01g,H01h,H01i), C01F(H01j,H01k,H01l)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.639
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
S001 S -0.13322(9) 0.77908(7) 0.03434(6) 0.0509(3) Uani 1.000000 .
S002 S 0.10664(9) 0.62206(7) 0.24451(6) 0.0527(3) Uani 1.000000 .
S003 S 1.08547(10) 0.87789(8) 0.57768(7) 0.0620(3) Uani 1.000000 .
O004 O -0.0298(3) 0.6929(2) 0.03479(19) 0.0713(8) Uani 1.000000 .
O005 O 0.2426(3) 0.6427(3) 0.19780(19) 0.0771(8) Uani 1.000000 .
O006 O -0.2690(3) 0.7622(3) 0.08160(19) 0.0826(9) Uani 1.000000 .
N007 N -0.2100(3) 0.5084(2) 0.13853(19) 0.0540(7) Uani 1.000000 .
H007 H -0.1362(3) 0.5096(2) 0.17350(19) 0.0649(9) Uiso 1.000000 R
O008 O 0.0410(3) 0.5289(2) 0.2238(2) 0.0805(9) Uani 1.000000 .
N009 N 0.1768(3) 0.8996(2) 0.14286(19) 0.0533(7) Uani 1.000000 .
H009 H 0.1029(3) 0.9032(2) 0.10763(19) 0.0640(9) Uiso 1.000000 R
N00A N 0.7524(3) 0.8558(2) 0.4248(2) 0.0569(8) Uani 1.000000 .
H00A H 0.8266(3) 0.8501(2) 0.4599(2) 0.0683(9) Uiso 1.000000 R
O00B O 0.0058(3) 0.7091(3) 0.2502(2) 0.0840(9) Uani 1.000000 .
O00C O -0.0702(3) 0.8760(2) 0.0479(2) 0.0915(11) Uani 1.000000 .
F00D F -0.2867(4) 0.8736(3) -0.0888(2) 0.1179(11) Uani 1.000000 .
C00E C -0.4376(3) 0.5008(2) 0.0297(2) 0.0444(7) Uani 1.000000 .
C00F C 0.4019(4) 0.8875(3) 0.2540(2) 0.0472(8) Uani 1.000000 .
C00G C 0.3073(4) 0.8576(3) 0.1153(2) 0.0497(8) Uani 1.000000 .
C00H C 0.5263(4) 0.8765(3) 0.3149(2) 0.0464(8) Uani 1.000000 .
C00I C 0.4217(4) 0.8531(3) 0.1713(2) 0.0499(8) Uani 1.000000 .
H00I H 0.5164(4) 0.8258(3) 0.1527(2) 0.0599(10) Uiso 1.000000 R
C00J C 0.6728(4) 0.8699(3) 0.2827(2) 0.0552(9) Uani 1.000000 .
H00J H 0.6952(4) 0.8729(3) 0.2218(2) 0.0662(11) Uiso 1.000000 R
C00K C -0.3432(4) 0.5481(3) 0.1646(2) 0.0515(8) Uani 1.000000 .
C00L C 0.2634(4) 0.9310(3) 0.2785(2) 0.0535(9) Uani 1.000000 .
H00L H 0.2463(4) 0.9564(3) 0.3345(2) 0.0642(10) Uiso 1.000000 R
C00M C 0.6135(4) 0.8609(3) 0.4606(2) 0.0530(9) Uani 1.000000 .
F00N F 0.2325(5) 0.6705(3) 0.3821(2) 0.1419(15) Uani 1.000000 .
C00O C -0.2952(4) 0.4629(3) 0.0063(2) 0.0559(9) Uani 1.000000 .
H00O H -0.2762(4) 0.4343(3) -0.0483(2) 0.0671(11) Uiso 1.000000 R
F00P F -0.2508(6) 0.7115(3) -0.0982(2) 0.1606(18) Uani 1.000000 .
C00Q C -0.4591(4) 0.5421(3) 0.1100(2) 0.0517(8) Uani 1.000000 .
H00Q H -0.5555(4) 0.5667(3) 0.1280(2) 0.0621(10) Uiso 1.000000 R
C00R C 0.4983(4) 0.8703(3) 0.4046(2) 0.0521(9) Uani 1.000000 .
H00R H 0.3988(4) 0.8726(3) 0.4276(2) 0.0626(10) Uiso 1.000000 R
C00S C 0.1535(4) 0.9366(3) 0.2216(2) 0.0557(9) Uani 1.000000 .
H00S H 0.0592(4) 0.9669(3) 0.2375(2) 0.0669(11) Uiso 1.000000 R
F00T F 1.2203(6) 0.6981(3) 0.5781(3) 0.1614(19) Uani 1.000000 .
F00U F 0.2535(5) 0.5112(3) 0.3606(3) 0.1445(15) Uani 1.000000 .
C00V C 0.3192(4) 0.8184(3) 0.0269(2) 0.0603(10) Uani 1.000000 .
H00b H 0.4117(4) 0.7749(3) 0.0213(2) 0.0724(12) Uiso 1.000000 R
H00c H 0.2350(4) 0.7735(3) 0.0206(2) 0.0724(12) Uiso 1.000000 R
O00W O 1.2185(4) 0.9179(3) 0.5422(3) 0.1180(14) Uani 1.000000 .
C00X C -0.3570(4) 0.5959(3) 0.2500(2) 0.0582(9) Uani 1.000000 .
H00d H -0.2800(4) 0.6478(3) 0.2511(2) 0.0698(11) Uiso 1.000000 R
H00e H -0.4550(4) 0.6328(3) 0.2554(2) 0.0698(11) Uiso 1.000000 R
C00Y C 0.7841(4) 0.8588(3) 0.3399(3) 0.0594(10) Uani 1.000000 .
H00Y H 0.8845(4) 0.8533(3) 0.3186(3) 0.0713(11) Uiso 1.000000 R
C00Z C -0.1838(4) 0.4670(3) 0.0620(3) 0.0592(10) Uani 1.000000 .
H00Z H -0.0872(4) 0.4404(3) 0.0465(3) 0.0710(12) Uiso 1.000000 R
F010 F 0.0483(5) 0.5757(5) 0.4080(2) 0.175(2) Uani 1.000000 .
C011 C 0.5972(5) 0.8540(4) 0.5574(3) 0.0693(11) Uani 1.000000 .
H01a H 0.6656(5) 0.9022(4) 0.5800(3) 0.0831(14) Uiso 1.000000 R
H01b H 0.4948(5) 0.8767(4) 0.5751(3) 0.0831(14) Uiso 1.000000 R
O012 O 1.0012(5) 0.8480(4) 0.5090(4) 0.155(2) Uani 1.000000 .
F013 F -0.0780(5) 0.8145(5) -0.1308(2) 0.182(2) Uani 1.000000 .
C014 C -0.1877(6) 0.7957(4) -0.0771(3) 0.0857(14) Uani 1.000000 .
C015 C -0.3414(6) 0.5187(4) 0.3261(3) 0.0783(13) Uani 1.000000 .
H01m H -0.4193(6) 0.4673(4) 0.3258(3) 0.0940(15) Uiso 1.000000 R
H01n H -0.2438(6) 0.4812(4) 0.3208(3) 0.0940(15) Uiso 1.000000 R
C016 C 0.6295(6) 0.7453(4) 0.5982(3) 0.0806(13) Uani 1.000000 .
H01c H 0.5549(6) 0.6982(4) 0.5805(3) 0.0967(16) Uiso 1.000000 R
H01d H 0.7283(6) 0.7198(4) 0.5763(3) 0.0967(16) Uiso 1.000000 R
C017 C 1.1366(7) 0.7532(4) 0.6296(4) 0.0924(15) Uani 1.000000 .
C018 C 0.3197(6) 0.9021(4) -0.0458(3) 0.0860(14) Uani 1.000000 .
H01e H 0.2280(6) 0.9464(4) -0.0405(3) 0.1032(17) Uiso 1.000000 R
H01f H 0.4053(6) 0.9463(4) -0.0410(3) 0.1032(17) Uiso 1.000000 R
O019 O 1.0104(7) 0.9311(4) 0.6387(3) 0.172(3) Uani 1.000000 .
C01A C 0.1615(6) 0.5928(5) 0.3554(3) 0.0899(15) Uani 1.000000 .
C01B C -0.3540(7) 0.5699(4) 0.4116(3) 0.0943(16) Uani 1.000000 .
H01o H -0.276(3) 0.620(2) 0.4126(11) 0.141(2) Uiso 1.000000 GR
H01p H -0.4512(18) 0.606(3) 0.4176(12) 0.141(2) Uiso 1.000000 GR
H01q H -0.343(4) 0.5168(6) 0.4599(3) 0.141(2) Uiso 1.000000 GR
F01C F 1.2190(7) 0.7584(4) 0.6925(3) 0.209(3) Uani 1.000000 .
F01D F 1.0316(7) 0.7022(4) 0.6575(6) 0.252(4) Uani 1.000000 .
C01E C 0.3293(8) 0.8574(6) -0.1338(3) 0.119(2) Uani 1.000000 .
H01g H 0.333(6) 0.9140(6) -0.1797(3) 0.179(3) Uiso 1.000000 GR
H01h H 0.419(3) 0.813(3) -0.1388(13) 0.179(3) Uiso 1.000000 GR
H01i H 0.242(3) 0.817(3) -0.1399(13) 0.179(3) Uiso 1.000000 GR
C01F C 0.6267(8) 0.7423(6) 0.6962(3) 0.118(2) Uani 1.000000 .
H01j H 0.702(4) 0.787(3) 0.7142(3) 0.177(3) Uiso 1.000000 GR
H01k H 0.5287(19) 0.767(4) 0.7183(4) 0.177(3) Uiso 1.000000 GR
H01l H 0.647(5) 0.6709(8) 0.7199(3) 0.177(3) Uiso 1.000000 GR
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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O006 S001 O004 115.8(2) . . ?
O00C S001 O004 114.56(18) . . ?
O00C S001 O006 113.9(2) . . ?
C014 S001 O004 103.9(2) . . ?
C014 S001 O006 103.0(2) . . ?
C014 S001 O00C 103.5(2) . . ?
O008 S002 O005 114.24(19) . . ?
O00B S002 O005 115.0(2) . . ?
O00B S002 O008 114.63(19) . . ?
C01A S002 O005 103.4(2) . . ?
C01A S002 O008 103.5(2) . . ?
C01A S002 O00B 104.0(2) . . ?
O012 S003 O00W 108.8(3) . . ?
C017 S003 O00W 105.2(3) . . ?
C017 S003 O012 100.9(3) . . ?
O019 S003 O00W 117.5(3) . . ?
O019 S003 O012 116.1(4) . . ?
O019 S003 C017 106.4(3) . . ?
C00K N007 H007 118.39(19) . . ?
C00Z N007 H007 118.4(2) . . ?
C00Z N007 C00K 123.2(3) . . ?
C00G N009 H009 118.42(19) . . ?
C00S N009 H009 118.4(2) . . ?
C00S N009 C00G 123.2(3) . . ?
C00M N00A H00A 118.0(2) . . ?
C00Y N00A H00A 118.0(2) . . ?
C00Y N00A C00M 123.9(3) . . ?
C00Q C00E C00O 117.7(3) . . ?
C00I C00F C00H 120.1(3) . . ?
C00L C00F C00H 121.8(3) . . ?
C00L C00F C00I 118.1(3) . . ?
C00I C00G N009 117.5(3) . . ?
C00V C00G N009 118.2(3) . . ?
C00V C00G C00I 124.3(3) . . ?
C00J C00H C00F 120.4(3) . . ?
C00R C00H C00F 120.9(3) . . ?
C00R C00H C00J 118.6(3) . . ?
C00G C00I C00F 121.5(3) . . ?
H00I C00I C00F 119.3(2) . . ?
H00I C00I C00G 119.3(2) . . ?
H00J C00J C00H 120.4(2) . . ?
C00Y C00J C00H 119.1(3) . . ?
C00Y C00J H00J 120.4(2) . . ?
C00Q C00K N007 117.5(3) . . ?
C00X C00K N007 118.2(3) . . ?
C00X C00K C00Q 124.3(3) . . ?
H00L C00L C00F 120.4(2) . . ?
C00S C00L C00F 119.3(3) . . ?
C00S C00L H00L 120.4(2) . . ?
C00R C00M N00A 117.3(3) . . ?
C011 C00M N00A 117.1(3) . . ?
C011 C00M C00R 125.6(3) . . ?
H00O C00O C00E 120.10(19) . . ?
C00Z C00O C00E 119.8(3) . . ?
C00Z C00O H00O 120.1(2) . . ?
C00K C00Q C00E 121.5(3) . . ?
H00Q C00Q C00E 119.2(2) . . ?
H00Q C00Q C00K 119.2(2) . . ?
C00M C00R C00H 120.8(3) . . ?
H00R C00R C00H 119.6(2) . . ?
H00R C00R C00M 119.6(2) . . ?
C00L C00S N009 120.4(3) . . ?
H00S C00S N009 119.8(2) . . ?
H00S C00S C00L 119.8(2) . . ?
H00b C00V C00G 108.7(2) . . ?
H00c C00V C00G 108.7(2) . . ?
H00c C00V H00b 107.6 . . ?
C018 C00V C00G 114.2(3) . . ?
C018 C00V H00b 108.7(3) . . ?
C018 C00V H00c 108.7(3) . . ?
H00d C00X C00K 108.9(2) . . ?
H00e C00X C00K 108.9(2) . . ?
H00e C00X H00d 107.7 . . ?
C015 C00X C00K 113.3(3) . . ?
C015 C00X H00d 108.9(2) . . ?
C015 C00X H00e 108.9(2) . . ?
C00J C00Y N00A 120.2(3) . . ?
H00Y C00Y N00A 119.9(2) . . ?
H00Y C00Y C00J 119.9(2) . . ?
C00O C00Z N007 120.2(3) . . ?
H00Z C00Z N007 119.9(2) . . ?
H00Z C00Z C00O 119.9(2) . . ?
H01a C011 C00M 109.0(2) . . ?
H01b C011 C00M 109.0(2) . . ?
H01b C011 H01a 107.8 . . ?
C016 C011 C00M 113.1(3) . . ?
C016 C011 H01a 109.0(2) . . ?
C016 C011 H01b 109.0(3) . . ?
F00D C014 S001 111.7(4) . . ?
F00P C014 S001 110.1(4) . . ?
F00P C014 F00D 106.6(5) . . ?
F013 C014 S001 112.4(4) . . ?
F013 C014 F00D 107.0(5) . . ?
F013 C014 F00P 108.8(5) . . ?
H01m C015 C00X 109.2(2) . . ?
H01n C015 C00X 109.2(2) . . ?
H01n C015 H01m 107.9 . . ?
C01B C015 C00X 111.9(4) . . ?
C01B C015 H01m 109.2(3) . . ?
C01B C015 H01n 109.2(3) . . ?
H01c C016 C011 109.2(2) . . ?
H01d C016 C011 109.2(3) . . ?
H01d C016 H01c 107.9 . . ?
C01F C016 C011 112.1(4) . . ?
C01F C016 H01c 109.2(3) . . ?
C01F C016 H01d 109.2(3) . . ?
F00T C017 S003 111.5(4) . . ?
F01C C017 S003 113.5(5) . . ?
F01C C017 F00T 101.5(5) . . ?
F01D C017 S003 114.3(5) . . ?
F01D C017 F00T 108.8(6) . . ?
F01D C017 F01C 106.3(7) . . ?
H01e C018 C00V 109.3(3) . . ?
H01f C018 C00V 109.3(3) . . ?
H01f C018 H01e 108.0 . . ?
C01E C018 C00V 111.6(4) . . ?
C01E C018 H01e 109.3(3) . . ?
C01E C018 H01f 109.3(3) . . ?
F00N C01A S002 110.5(4) . . ?
F00U C01A S002 110.9(4) . . ?
F00U C01A F00N 106.5(5) . . ?
F010 C01A S002 111.5(4) . . ?
F010 C01A F00N 108.3(5) . . ?
F010 C01A F00U 108.9(5) . . ?
H01o C01B C015 109.5 . . ?
H01p C01B C015 109.5 . . ?
H01p C01B H01o 109.5 . . ?
H01q C01B C015 109.5 . . ?
H01q C01B H01o 109.5 . . ?
H01q C01B H01p 109.5 . . ?
H01g C01E C018 109.5 . . ?
H01h C01E C018 109.5 . . ?
H01h C01E H01g 109.5 . . ?
H01i C01E C018 109.5 . . ?
H01i C01E H01g 109.5 . . ?
H01i C01E H01h 109.5 . . ?
H01j C01F C016 109.5 . . ?
H01k C01F C016 109.5 . . ?
H01k C01F H01j 109.5 . . ?
H01l C01F C016 109.5 . . ?
H01l C01F H01j 109.5 . . ?
H01l C01F H01k 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O004 1.422(3) . ?
S001 O006 1.412(3) . ?
S001 O00C 1.433(3) . ?
S001 C014 1.808(5) . ?
S002 O005 1.418(3) . ?
S002 O008 1.429(3) . ?
S002 O00B 1.421(3) . ?
S002 C01A 1.813(5) . ?
S003 O00W 1.399(4) . ?
S003 O012 1.421(4) . ?
S003 C017 1.798(6) . ?
S003 O019 1.345(4) . ?
N007 H007 0.8800 . ?
N007 C00K 1.342(4) . ?
N007 C00Z 1.338(4) . ?
N009 H009 0.8800 . ?
N009 C00G 1.338(4) . ?
N009 C00S 1.341(4) . ?
N00A H00A 0.8800 . ?
N00A C00M 1.346(4) . ?
N00A C00Y 1.326(5) . ?
F00D C014 1.326(6) . ?
C00E C00E 1.491(6) 2_465 ?
C00E C00O 1.396(5) . ?
C00E C00Q 1.386(5) . ?
C00F C00H 1.496(5) . ?
C00F C00I 1.383(5) . ?
C00F C00L 1.395(5) . ?
C00G C00I 1.377(5) . ?
C00G C00V 1.488(5) . ?
C00H C00J 1.391(5) . ?
C00H C00R 1.390(5) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00Y 1.366(5) . ?
C00K C00Q 1.384(5) . ?
C00K C00X 1.494(5) . ?
C00L H00L 0.9500 . ?
C00L C00S 1.355(5) . ?
C00M C00R 1.382(5) . ?
C00M C011 1.489(5) . ?
F00N C01A 1.318(6) . ?
C00O H00O 0.9500 . ?
C00O C00Z 1.361(5) . ?
F00P C014 1.320(6) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
F00T C017 1.299(6) . ?
F00U C01A 1.313(6) . ?
C00V H00b 0.9900 . ?
C00V H00c 0.9900 . ?
C00V C018 1.499(6) . ?
C00X H00d 0.9900 . ?
C00X H00e 0.9900 . ?
C00X C015 1.491(6) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
F010 C01A 1.290(6) . ?
C011 H01a 0.9900 . ?
C011 H01b 0.9900 . ?
C011 C016 1.519(7) . ?
F013 C014 1.279(6) . ?
C015 H01m 0.9900 . ?
C015 H01n 0.9900 . ?
C015 C01B 1.517(6) . ?
C016 H01c 0.9900 . ?
C016 H01d 0.9900 . ?
C016 C01F 1.508(6) . ?
C017 F01C 1.261(6) . ?
C017 F01D 1.220(7) . ?
C018 H01e 0.9900 . ?
C018 H01f 0.9900 . ?
C018 C01E 1.512(7) . ?
C01B H01o 0.9800 . ?
C01B H01p 0.9800 . ?
C01B H01q 0.9800 . ?
C01E H01g 0.9800 . ?
C01E H01h 0.9800 . ?
C01E H01i 0.9800 . ?
C01F H01j 0.9800 . ?
C01F H01k 0.9800 . ?
C01F H01l 0.9800 . ?
