#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:19:56 +0100 (vie 05 de feb de 2021) $
#$Revision: 261697 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/59/7705931.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_7705931
loop_
_publ_author_name
'Yuan, Run-Ze'
'Cui, Peng-Fei'
'Guo, Shu-Ting'
'Jin, Guo-Xin'
_publ_section_title
;
 Regioselective B(3)-H bond activation based on an o-carboranyl
 dithiocarboxylate ligand and its derivatives.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1060
_journal_page_last               1068
_journal_paper_doi               10.1039/d0dt03832f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C3 H11 B10 S2), 2(C24 H20 P)'
_chemical_formula_sum            'C54 H62 B20 P2 S4'
_chemical_formula_weight         1117.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-30
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2020-11-04 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.346(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5156(5)
_cell_length_b                   8.7984(4)
_cell_length_c                   28.8360(12)
_cell_measurement_reflns_used    8390
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      71.62
_cell_measurement_theta_min      3.12
_cell_volume                     3123.7(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            34916
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.533
_diffrn_reflns_theta_min         3.116
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  0.8644
_exptl_absorpt_correction_T_min  0.6333
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1559 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.7326.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0735P)²+0.6219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4476
_reflns_number_total             6182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03832f2.cif
_cod_data_source_block           cu_200617b_a
_cod_depositor_comments
'Adding full bibliography for 7705931--7705941.cif.'
_cod_database_code               7705931
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.769
_shelx_estimated_absorpt_t_min   0.663
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U),
 C00Y(H00Y), C008(H008)
2.b Boron cage BH refined with riding coordinates:
 C00D(H00D), B00T(H00T), B00V(H00V), B00W(H00W), B00X(H00X), B00Z(H00Z),
 B010(H010), B011(H011), B012(H012), B013(H013), B014(H014)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S002 S 0.39517(5) 0.67652(9) 0.42370(3) 0.0652(2) Uani 1 1 d . . . . .
S003 S 0.20392(7) 0.80577(10) 0.45740(3) 0.0770(2) Uani 1 1 d . . . . .
C00D C 0.2383(2) 0.5729(3) 0.33312(9) 0.0605(6) Uani 1 1 d . . . . .
H00D H 0.3216 0.5285 0.3421 0.073 Uiso 1 1 calc R . . . .
C006 C 0.19040(18) 0.6838(3) 0.37052(8) 0.0469(5) Uani 1 1 d . . . . .
C007 C 0.26389(19) 0.7220(3) 0.41749(8) 0.0499(5) Uani 1 1 d . . . . .
B00T B 0.1445(2) 0.4999(3) 0.36328(12) 0.0624(8) Uani 1 1 d . . . . .
H00T H 0.1606 0.4123 0.3909 0.075 Uiso 1 1 calc R . . . .
B00V B 0.2247(3) 0.7610(4) 0.31980(10) 0.0616(7) Uani 1 1 d . . . . .
H00V H 0.2923 0.8407 0.3194 0.074 Uiso 1 1 calc R . . . .
B00W B 0.1039(3) 0.8131(4) 0.33977(11) 0.0632(8) Uani 1 1 d . . . . .
H00W H 0.0922 0.9290 0.3523 0.076 Uiso 1 1 calc R . . . .
B00X B 0.0547(2) 0.6531(4) 0.36569(13) 0.0662(8) Uani 1 1 d . . . . .
H00X H 0.0102 0.6653 0.3951 0.079 Uiso 1 1 calc R . . . .
B00Z B 0.1905(3) 0.6186(4) 0.27627(12) 0.0784(10) Uani 1 1 d . . . . .
H00Z H 0.2358 0.6062 0.2471 0.094 Uiso 1 1 calc R . . . .
B010 B 0.1013(3) 0.7719(4) 0.27957(12) 0.0778(10) Uani 1 1 d . . . . .
H010 H 0.0872 0.8609 0.2524 0.093 Uiso 1 1 calc R . . . .
B011 B 0.1421(3) 0.4584(4) 0.30275(13) 0.0766(10) Uani 1 1 d . . . . .
H011 H 0.1562 0.3425 0.2908 0.092 Uiso 1 1 calc R . . . .
B012 B -0.0039(3) 0.7044(5) 0.30818(15) 0.0820(11) Uani 1 1 d . . . . .
H012 H -0.0872 0.7492 0.2995 0.098 Uiso 1 1 calc R . . . .
B013 B 0.0222(3) 0.5112(4) 0.32280(15) 0.0810(10) Uani 1 1 d . . . . .
H013 H -0.0436 0.4291 0.3239 0.097 Uiso 1 1 calc R . . . .
B014 B 0.0495(3) 0.5846(4) 0.26883(14) 0.0871(12) Uani 1 1 d . . . . .
H014 H 0.0012 0.5515 0.2346 0.105 Uiso 1 1 calc R . . . .
P001 P 0.67857(5) 0.41985(7) 0.39301(2) 0.04731(17) Uani 1 1 d . . . . .
C00A C 0.65561(19) 0.5103(3) 0.33628(8) 0.0531(6) Uani 1 1 d . . . . .
C00B C 0.5791(2) 0.1841(3) 0.43181(9) 0.0585(6) Uani 1 1 d . . . . .
H00B H 0.6402 0.1838 0.4555 0.070 Uiso 1 1 calc R . . . .
C00C C 0.4769(2) 0.2903(3) 0.36060(9) 0.0583(6) Uani 1 1 d . . . . .
H00C H 0.4697 0.3606 0.3361 0.070 Uiso 1 1 calc R . . . .
C00E C 0.7105(2) 0.4641(4) 0.30090(9) 0.0660(7) Uani 1 1 d . . . . .
H00E H 0.7631 0.3885 0.3068 0.079 Uiso 1 1 calc R . . . .
C00F C 0.6638(2) 0.6602(3) 0.51156(10) 0.0634(7) Uani 1 1 d . . . . .
H00F H 0.6369 0.6470 0.5393 0.076 Uiso 1 1 calc R . . . .
C00G C 0.7443(2) 0.7004(3) 0.42957(11) 0.0711(8) Uani 1 1 d . . . . .
H00G H 0.7714 0.7144 0.4019 0.085 Uiso 1 1 calc R . . . .
C00H C 0.4068(3) 0.0802(3) 0.39766(10) 0.0705(7) Uani 1 1 d . . . . .
H00H H 0.3523 0.0090 0.3984 0.085 Uiso 1 1 calc R . . . .
C00I C 0.3957(2) 0.1852(3) 0.36214(10) 0.0693(7) Uani 1 1 d . . . . .
H00I H 0.3335 0.1857 0.3390 0.083 Uiso 1 1 calc R . . . .
C00J C 0.8028(3) 0.1712(4) 0.37942(12) 0.0744(8) Uani 1 1 d . . . . .
H00J H 0.7418 0.1386 0.3585 0.089 Uiso 1 1 calc R . . . .
C00K C 0.7162(2) 0.7915(3) 0.50433(11) 0.0707(7) Uani 1 1 d . . . . .
H00K H 0.7242 0.8677 0.5271 0.085 Uiso 1 1 calc R . . . .
C00L C 0.4982(2) 0.0795(3) 0.43226(10) 0.0685(7) Uani 1 1 d . . . . .
H00L H 0.5052 0.0072 0.4562 0.082 Uiso 1 1 calc R . . . .
C00M C 0.5781(2) 0.6232(3) 0.32732(10) 0.0708(8) Uani 1 1 d . . . . .
H00M H 0.5419 0.6554 0.3510 0.085 Uiso 1 1 calc R . . . .
C00N C 0.8911(2) 0.3567(4) 0.43380(11) 0.0803(9) Uani 1 1 d . . . . .
H00N H 0.8900 0.4490 0.4494 0.096 Uiso 1 1 calc R . . . .
C00O C 0.6865(3) 0.5311(4) 0.25710(10) 0.0823(9) Uani 1 1 d . . . . .
H00O H 0.7231 0.5003 0.2334 0.099 Uiso 1 1 calc R . . . .
C00P C 0.7574(3) 0.8122(4) 0.46356(12) 0.0799(9) Uani 1 1 d . . . . .
H00P H 0.7940 0.9015 0.4590 0.096 Uiso 1 1 calc R . . . .
C00Q C 0.6097(3) 0.6417(4) 0.24826(12) 0.0880(10) Uani 1 1 d . . . . .
H00Q H 0.5944 0.6864 0.2186 0.106 Uiso 1 1 calc R . . . .
C00R C 0.8958(3) 0.0822(4) 0.38752(14) 0.0935(11) Uani 1 1 d . . . . .
H00R H 0.8979 -0.0094 0.3716 0.112 Uiso 1 1 calc R . . . .
C00S C 0.5544(3) 0.6881(4) 0.28314(12) 0.0871(10) Uani 1 1 d . . . . .
H00S H 0.5013 0.7629 0.2769 0.104 Uiso 1 1 calc R . . . .
C00U C 0.9849(3) 0.1303(6) 0.41918(15) 0.1096(15) Uani 1 1 d . . . . .
H00U H 1.0467 0.0696 0.4253 0.131 Uiso 1 1 calc R . . . .
C00Y C 0.9834(3) 0.2671(6) 0.44181(14) 0.1070(14) Uani 1 1 d . . . . .
H00Y H 1.0447 0.2998 0.4626 0.128 Uiso 1 1 calc R . . . .
C004 C 0.56930(18) 0.2914(3) 0.39557(8) 0.0463(5) Uani 1 1 d . . . . .
C005 C 0.69035(18) 0.5667(3) 0.43669(8) 0.0498(5) Uani 1 1 d . . . . .
C008 C 0.6504(2) 0.5465(3) 0.47805(8) 0.0540(6) Uani 1 1 d . . . . .
H008 H 0.6148 0.4570 0.4832 0.065 Uiso 1 1 calc R . . . .
C009 C 0.8009(2) 0.3085(3) 0.40257(9) 0.0573(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C006 C00D H00D 119.9 . . ?
C006 C00D B00T 61.61(16) . . ?
C006 C00D B00V 62.45(16) . . ?
C006 C00D B00Z 112.8(2) . . ?
C006 C00D B011 112.6(2) . . ?
B00T C00D H00D 117.1 . . ?
B00V C00D H00D 116.8 . . ?
B00V C00D B00T 115.6(2) . . ?
B00Z C00D H00D 117.9 . . ?
B00Z C00D B00T 115.3(2) . . ?
B00Z C00D B00V 62.98(19) . . ?
B011 C00D H00D 117.9 . . ?
B011 C00D B00T 63.1(2) . . ?
B011 C00D B00V 115.5(2) . . ?
B011 C00D B00Z 62.8(2) . . ?
C00D C006 B00T 60.96(17) . . ?
C00D C006 B00V 60.33(16) . . ?
C00D C006 B00W 109.1(2) . . ?
C00D C006 B00X 109.2(2) . . ?
C007 C006 C00D 118.55(19) . . ?
C007 C006 B00T 116.7(2) . . ?
C007 C006 B00V 117.35(19) . . ?
C007 C006 B00W 122.5(2) . . ?
C007 C006 B00X 122.7(2) . . ?
B00T C006 B00V 113.2(2) . . ?
B00W C006 B00T 113.5(2) . . ?
B00W C006 B00V 62.03(18) . . ?
B00X C006 B00T 62.17(18) . . ?
B00X C006 B00V 112.8(2) . . ?
B00X C006 B00W 62.09(18) . . ?
S003 C007 S002 126.34(15) . . ?
C006 C007 S002 117.74(18) . . ?
C006 C007 S003 115.92(17) . . ?
C00D B00T C006 57.44(15) . . ?
C00D B00T H00T 125.4 . . ?
C00D B00T B00X 103.5(2) . . ?
C00D B00T B011 57.95(18) . . ?
C00D B00T B013 103.8(2) . . ?
C006 B00T H00T 124.0 . . ?
C006 B00T B00X 58.47(16) . . ?
C006 B00T B011 105.0(2) . . ?
C006 B00T B013 105.1(2) . . ?
B00X B00T H00T 122.8 . . ?
B00X B00T B011 107.3(2) . . ?
B011 B00T H00T 122.3 . . ?
B013 B00T H00T 123.1 . . ?
B013 B00T B00X 59.8(2) . . ?
B013 B00T B011 59.9(2) . . ?
C00D B00V C006 57.22(15) . . ?
C00D B00V H00V 125.2 . . ?
C00D B00V B00W 103.6(2) . . ?
C00D B00V B00Z 58.21(18) . . ?
C00D B00V B010 104.0(2) . . ?
C006 B00V H00V 124.4 . . ?
C006 B00V B00W 58.16(16) . . ?
C006 B00V B00Z 104.8(2) . . ?
C006 B00V B010 104.8(2) . . ?
B00W B00V H00V 122.7 . . ?
B00Z B00V H00V 122.2 . . ?
B00Z B00V B00W 107.5(2) . . ?
B010 B00V H00V 123.0 . . ?
B010 B00V B00W 60.1(2) . . ?
B010 B00V B00Z 60.0(2) . . ?
C006 B00W B00V 59.81(16) . . ?
C006 B00W H00W 123.9 . . ?
C006 B00W B00X 58.84(16) . . ?
C006 B00W B010 105.7(2) . . ?
C006 B00W B012 105.2(2) . . ?
B00V B00W H00W 121.2 . . ?
B00X B00W B00V 108.4(2) . . ?
B00X B00W H00W 121.7 . . ?
B00X B00W B010 107.9(2) . . ?
B00X B00W B012 59.5(2) . . ?
B010 B00W B00V 59.6(2) . . ?
B010 B00W H00W 122.2 . . ?
B012 B00W B00V 108.0(2) . . ?
B012 B00W H00W 122.4 . . ?
B012 B00W B010 60.3(2) . . ?
C006 B00X B00T 59.37(15) . . ?
C006 B00X B00W 59.07(16) . . ?
C006 B00X H00X 123.9 . . ?
C006 B00X B012 106.2(3) . . ?
C006 B00X B013 105.8(2) . . ?
B00T B00X H00X 121.3 . . ?
B00W B00X B00T 108.7(2) . . ?
B00W B00X H00X 121.0 . . ?
B012 B00X B00T 108.7(3) . . ?
B012 B00X B00W 60.6(2) . . ?
B012 B00X H00X 121.5 . . ?
B012 B00X B013 60.7(2) . . ?
B013 B00X B00T 59.78(19) . . ?
B013 B00X B00W 109.0(3) . . ?
B013 B00X H00X 121.9 . . ?
C00D B00Z B00V 58.81(17) . . ?
C00D B00Z H00Z 125.2 . . ?
C00D B00Z B010 104.3(2) . . ?
C00D B00Z B011 58.58(19) . . ?
C00D B00Z B014 104.5(3) . . ?
B00V B00Z H00Z 121.3 . . ?
B010 B00Z B00V 59.72(19) . . ?
B010 B00Z H00Z 122.3 . . ?
B010 B00Z B014 60.5(2) . . ?
B011 B00Z B00V 108.5(2) . . ?
B011 B00Z H00Z 121.1 . . ?
B011 B00Z B010 108.5(3) . . ?
B011 B00Z B014 60.2(2) . . ?
B014 B00Z B00V 108.4(3) . . ?
B014 B00Z H00Z 122.1 . . ?
B00V B010 B00W 60.33(18) . . ?
B00V B010 B00Z 60.32(19) . . ?
B00V B010 H010 121.2 . . ?
B00V B010 B012 108.2(2) . . ?
B00V B010 B014 108.3(2) . . ?
B00W B010 H010 121.7 . . ?
B00W B010 B012 59.8(2) . . ?
B00W B010 B014 107.7(3) . . ?
B00Z B010 B00W 108.0(2) . . ?
B00Z B010 H010 121.9 . . ?
B00Z B010 B012 107.4(3) . . ?
B00Z B010 B014 59.8(2) . . ?
B012 B010 H010 122.1 . . ?
B012 B010 B014 59.6(2) . . ?
B014 B010 H010 121.9 . . ?
C00D B011 B00T 58.90(17) . . ?
C00D B011 B00Z 58.59(19) . . ?
C00D B011 H011 125.1 . . ?
C00D B011 B013 104.0(2) . . ?
C00D B011 B014 104.3(2) . . ?
B00T B011 H011 121.5 . . ?
B00Z B011 B00T 108.3(2) . . ?
B00Z B011 H011 121.3 . . ?
B00Z B011 B013 108.1(3) . . ?
B00Z B011 B014 60.0(2) . . ?
B013 B011 B00T 59.3(2) . . ?
B013 B011 H011 122.7 . . ?
B013 B011 B014 60.3(2) . . ?
B014 B011 B00T 107.9(3) . . ?
B014 B011 H011 122.4 . . ?
B00W B012 B010 59.8(2) . . ?
B00W B012 H012 121.8 . . ?
B00X B012 B00W 59.96(19) . . ?
B00X B012 B010 107.9(2) . . ?
B00X B012 H012 121.8 . . ?
B00X B012 B013 59.8(2) . . ?
B00X B012 B014 108.2(3) . . ?
B010 B012 H012 121.7 . . ?
B013 B012 B00W 107.8(2) . . ?
B013 B012 B010 108.1(3) . . ?
B013 B012 H012 121.7 . . ?
B014 B012 B00W 108.2(3) . . ?
B014 B012 B010 60.2(2) . . ?
B014 B012 H012 121.4 . . ?
B014 B012 B013 60.3(2) . . ?
B00T B013 B011 60.7(2) . . ?
B00T B013 B012 108.4(2) . . ?
B00T B013 H013 120.9 . . ?
B00T B013 B014 108.8(3) . . ?
B00X B013 B00T 60.45(18) . . ?
B00X B013 B011 108.4(2) . . ?
B00X B013 B012 59.5(2) . . ?
B00X B013 H013 121.8 . . ?
B00X B013 B014 107.6(3) . . ?
B011 B013 B012 107.9(3) . . ?
B011 B013 H013 121.5 . . ?
B011 B013 B014 60.0(2) . . ?
B012 B013 H013 122.0 . . ?
B012 B013 B014 59.8(2) . . ?
B014 B013 H013 121.8 . . ?
B00Z B014 B010 59.8(2) . . ?
B00Z B014 B011 59.8(2) . . ?
B00Z B014 B012 107.9(2) . . ?
B00Z B014 B013 107.5(2) . . ?
B00Z B014 H014 122.0 . . ?
B010 B014 H014 121.8 . . ?
B011 B014 B010 107.7(2) . . ?
B011 B014 B013 59.7(2) . . ?
B011 B014 H014 122.0 . . ?
B012 B014 B010 60.2(2) . . ?
B012 B014 B011 107.8(3) . . ?
B012 B014 B013 59.9(2) . . ?
B012 B014 H014 121.6 . . ?
B013 B014 B010 107.9(3) . . ?
B013 B014 H014 122.0 . . ?
C00A P001 C009 111.96(11) . . ?
C004 P001 C00A 108.65(11) . . ?
C004 P001 C005 113.22(11) . . ?
C004 P001 C009 106.64(12) . . ?
C005 P001 C00A 107.48(12) . . ?
C005 P001 C009 108.97(12) . . ?
C00E C00A P001 121.4(2) . . ?
C00M C00A P001 118.8(2) . . ?
C00M C00A C00E 119.8(2) . . ?
C00L C00B H00B 120.1 . . ?
C00L C00B C004 119.7(2) . . ?
C004 C00B H00B 120.1 . . ?
C00I C00C H00C 119.9 . . ?
C00I C00C C004 120.1(2) . . ?
C004 C00C H00C 119.9 . . ?
C00A C00E H00E 120.2 . . ?
C00O C00E C00A 119.6(3) . . ?
C00O C00E H00E 120.2 . . ?
C00K C00F H00F 119.7 . . ?
C00K C00F C008 120.6(3) . . ?
C008 C00F H00F 119.7 . . ?
C00P C00G H00G 120.1 . . ?
C00P C00G C005 119.9(3) . . ?
C005 C00G H00G 120.1 . . ?
C00I C00H H00H 119.8 . . ?
C00I C00H C00L 120.3(3) . . ?
C00L C00H H00H 119.8 . . ?
C00C C00I H00I 120.0 . . ?
C00H C00I C00C 120.1(3) . . ?
C00H C00I H00I 120.0 . . ?
C00R C00J H00J 120.0 . . ?
C009 C00J H00J 120.0 . . ?
C009 C00J C00R 119.9(3) . . ?
C00F C00K H00K 119.8 . . ?
C00F C00K C00P 120.4(3) . . ?
C00P C00K H00K 119.8 . . ?
C00B C00L C00H 120.6(3) . . ?
C00B C00L H00L 119.7 . . ?
C00H C00L H00L 119.7 . . ?
C00A C00M H00M 120.0 . . ?
C00S C00M C00A 119.9(3) . . ?
C00S C00M H00M 120.0 . . ?
C00Y C00N H00N 120.2 . . ?
C009 C00N H00N 120.2 . . ?
C009 C00N C00Y 119.7(4) . . ?
C00E C00O H00O 119.7 . . ?
C00Q C00O C00E 120.6(3) . . ?
C00Q C00O H00O 119.7 . . ?
C00G C00P H00P 120.1 . . ?
C00K C00P C00G 119.8(3) . . ?
C00K C00P H00P 120.1 . . ?
C00O C00Q H00Q 119.8 . . ?
C00O C00Q C00S 120.3(3) . . ?
C00S C00Q H00Q 119.8 . . ?
C00J C00R H00R 120.2 . . ?
C00U C00R C00J 119.6(4) . . ?
C00U C00R H00R 120.2 . . ?
C00M C00S C00Q 119.8(3) . . ?
C00M C00S H00S 120.1 . . ?
C00Q C00S H00S 120.1 . . ?
C00R C00U H00U 119.8 . . ?
C00Y C00U C00R 120.5(3) . . ?
C00Y C00U H00U 119.8 . . ?
C00N C00Y H00Y 119.9 . . ?
C00U C00Y C00N 120.2(4) . . ?
C00U C00Y H00Y 119.9 . . ?
C00B C004 P001 119.59(18) . . ?
C00C C004 P001 121.16(18) . . ?
C00C C004 C00B 119.2(2) . . ?
C00G C005 P001 119.2(2) . . ?
C008 C005 P001 121.03(19) . . ?
C008 C005 C00G 119.8(2) . . ?
C00F C008 C005 119.5(2) . . ?
C00F C008 H008 120.3 . . ?
C005 C008 H008 120.3 . . ?
C00J C009 P001 119.4(2) . . ?
C00N C009 P001 120.5(2) . . ?
C00N C009 C00J 120.1(3) . . ?
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
S002 C007 1.669(2) . ?
S003 C007 1.656(3) . ?
C00D H00D 1.1000 . ?
C00D C006 1.645(3) . ?
C00D B00T 1.707(4) . ?
C00D B00V 1.700(4) . ?
C00D B00Z 1.690(4) . ?
C00D B011 1.689(4) . ?
C006 C007 1.532(3) . ?
C006 B00T 1.717(4) . ?
C006 B00V 1.735(4) . ?
C006 B00W 1.705(4) . ?
C006 B00X 1.701(4) . ?
B00T H00T 1.1000 . ?
B00T B00X 1.765(5) . ?
B00T B011 1.778(5) . ?
B00T B013 1.753(5) . ?
B00V H00V 1.1000 . ?
B00V B00W 1.773(5) . ?
B00V B00Z 1.771(4) . ?
B00V B010 1.760(5) . ?
B00W H00W 1.1000 . ?
B00W B00X 1.757(5) . ?
B00W B010 1.768(5) . ?
B00W B012 1.768(5) . ?
B00X H00X 1.1000 . ?
B00X B012 1.748(5) . ?
B00X B013 1.753(5) . ?
B00Z H00Z 1.1000 . ?
B00Z B010 1.764(5) . ?
B00Z B011 1.761(6) . ?
B00Z B014 1.765(6) . ?
B010 H010 1.1000 . ?
B010 B012 1.777(6) . ?
B010 B014 1.777(5) . ?
B011 H011 1.1000 . ?
B011 B013 1.764(6) . ?
B011 B014 1.768(5) . ?
B012 H012 1.1000 . ?
B012 B013 1.768(6) . ?
B012 B014 1.765(6) . ?
B013 H013 1.1000 . ?
B013 B014 1.774(6) . ?
B014 H014 1.1000 . ?
P001 C00A 1.795(2) . ?
P001 C004 1.786(2) . ?
P001 C005 1.792(2) . ?
P001 C009 1.797(2) . ?
C00A C00E 1.389(4) . ?
C00A C00M 1.380(4) . ?
C00B H00B 0.9300 . ?
C00B C00L 1.370(4) . ?
C00B C004 1.397(3) . ?
C00C H00C 0.9300 . ?
C00C C00I 1.380(4) . ?
C00C C004 1.392(3) . ?
C00E H00E 0.9300 . ?
C00E C00O 1.377(4) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.363(4) . ?
C00F C008 1.380(4) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.378(4) . ?
C00G C005 1.389(4) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.368(4) . ?
C00H C00L 1.377(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00R 1.388(4) . ?
C00J C009 1.382(4) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.378(4) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00S 1.379(4) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.383(4) . ?
C00N C009 1.379(4) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.359(5) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.381(5) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.375(6) . ?
C00S H00S 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.371(6) . ?
C00Y H00Y 0.9300 . ?
C005 C008 1.385(3) . ?
C008 H008 0.9300 . ?
