#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/37/7033704.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_7033704
loop_
_publ_author_name
'Hill, Anthony F.'
'Stewart, Craig D.'
'Ward, Jas S.'
_publ_section_title
;
 Organometallic chemistry of ethynyl boronic acid MIDA ester, HC[triple
 bond, length as m-dash]CB(O2CCH2)2NMe.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5713
_journal_page_last               5726
_journal_paper_doi               10.1039/c4dt03695f
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_moiety         'C42 H40 Cl1 N1 O1 P2 Ru1 S2, C1 H2 Cl2'
_chemical_formula_sum            'C43 H42 Cl3 N O P2 Ru S2'
_chemical_formula_weight         922.32
_space_group_IT_number           15
_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_creation_date             14-06-10
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9667(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.31460(10)
_cell_length_b                   15.99840(10)
_cell_length_c                   17.15680(10)
_cell_measurement_reflns_used    18247
_cell_measurement_temperature    150
_cell_measurement_theta_max      72
_cell_measurement_theta_min      3
_cell_volume                     4152.20(5)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.044
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22660
_diffrn_reflns_theta_full        72.329
_diffrn_reflns_theta_max         72.329
_diffrn_reflns_theta_min         4.022
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.771
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/hexane'
_exptl_crystal_size_max          0.533
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.129
_refine_diff_density_max         1.71
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0042858
_refine_ls_shift/su_mean         0.0000740
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 4.94P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0952
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0952
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4077
_reflns_number_total             4107
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.54
_oxford_diffrn_Wilson_scale      0.23
_oxford_refine_ls_r_factor_ref   0.0342
_oxford_refine_ls_scale          2.121(17)
_oxford_reflns_number_all        4089
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title
'C:\Users\Jas\Desktop\jas145 (JSW At 21:26 on'
_cod_data_source_file            c4dt03695f1.cif
_cod_data_source_block           jas145
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033695--7033706.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C43 H42 Cl3 N1 O1 P2 Ru1 S2'
_cod_database_code               7033704
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  42,X'S) H   (  43,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   ( 101,X'S) H   (1011,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
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
Cl1 Cl 0.34691(17) 0.90500(11) 0.68077(12) 0.0208 0.5000 Uani . .
Cl101 Cl 0.54475(8) 1.45061(6) 0.68189(7) 0.0741 1.0000 Uani . .
N1 N 0.5000 1.16259(17) 0.7500 0.0278 1.0000 Uani S T
O1 O 0.6858(4) 0.9046(5) 0.8339(5) 0.0286 0.5000 Uani . .
P1 P 0.55834(3) 0.80859(3) 0.65912(3) 0.0188 1.0000 Uani . .
Ru1 Ru 0.5000 0.897415(12) 0.7500 0.0156 1.0000 Uani S T
S1 S 0.53039(3) 1.02005(3) 0.67540(3) 0.0199 1.0000 Uani . .
C1 C 0.6127(5) 0.8990(4) 0.8028(4) 0.0196 0.5000 Uani . .
C2 C 0.5000 1.0802(2) 0.7500 0.0213 1.0000 Uani S T
C3 C 0.52261(18) 1.21107(15) 0.68301(15) 0.0324 1.0000 Uani . .
C4 C 0.4411(2) 1.24029(17) 0.62877(16) 0.0396 1.0000 Uani . .
C11 C 0.48226(14) 0.75636(14) 0.58056(12) 0.0240 1.0000 Uani . .
C12 C 0.41556(15) 0.80318(16) 0.53544(14) 0.0292 1.0000 Uani . .
C13 C 0.35572(16) 0.7647(2) 0.47652(15) 0.0392 1.0000 Uani . .
C14 C 0.36107(18) 0.6798(2) 0.46296(16) 0.0427 1.0000 Uani . .
C15 C 0.42568(19) 0.63298(18) 0.50781(16) 0.0399 1.0000 Uani . .
C16 C 0.48570(16) 0.67035(15) 0.56617(14) 0.0297 1.0000 Uani . .
C21 C 0.63038(14) 0.87049(13) 0.60450(13) 0.0213 1.0000 Uani . .
C22 C 0.71897(16) 0.88147(15) 0.63746(14) 0.0267 1.0000 Uani . .
C23 C 0.77439(16) 0.92952(17) 0.59872(16) 0.0340 1.0000 Uani . .
C24 C 0.74235(18) 0.96827(16) 0.52812(15) 0.0343 1.0000 Uani . .
C25 C 0.65460(17) 0.95901(15) 0.49570(14) 0.0306 1.0000 Uani . .
C26 C 0.59880(16) 0.91035(14) 0.53357(14) 0.0258 1.0000 Uani . .
C31 C 0.63341(13) 0.72433(13) 0.69808(12) 0.0213 1.0000 Uani . .
C32 C 0.68707(16) 0.68407(15) 0.65021(14) 0.0288 1.0000 Uani . .
C33 C 0.74110(17) 0.61857(16) 0.68026(17) 0.0332 1.0000 Uani . .
C34 C 0.74415(17) 0.59320(15) 0.75787(17) 0.0318 1.0000 Uani . .
C35 C 0.69281(15) 0.63366(15) 0.80563(14) 0.0286 1.0000 Uani . .
C36 C 0.63797(14) 0.69923(14) 0.77568(13) 0.0239 1.0000 Uani . .
C101 C 0.500000(10) 1.5106(3) 0.750000(10) 0.0523 1.0000 Uani S T
H31 H 0.5573 1.2587 0.7066 0.0397 1.0000 Uiso R .
H32 H 0.5574 1.1765 0.6546 0.0401 1.0000 Uiso R .
H41 H 0.4586 1.2732 0.5882 0.0592 1.0000 Uiso R .
H42 H 0.4049 1.2731 0.6588 0.0603 1.0000 Uiso R .
H43 H 0.4104 1.1908 0.6063 0.0600 1.0000 Uiso R .
H121 H 0.4124 0.8600 0.5444 0.0350 1.0000 Uiso R .
H131 H 0.3124 0.7961 0.4474 0.0469 1.0000 Uiso R .
H141 H 0.3212 0.6530 0.4233 0.0521 1.0000 Uiso R .
H151 H 0.4278 0.5743 0.4991 0.0482 1.0000 Uiso R .
H161 H 0.5266 0.6387 0.5976 0.0356 1.0000 Uiso R .
H221 H 0.7409 0.8589 0.6857 0.0318 1.0000 Uiso R .
H231 H 0.8328 0.9355 0.6201 0.0420 1.0000 Uiso R .
H241 H 0.7799 1.0001 0.5016 0.0420 1.0000 Uiso R .
H251 H 0.6322 0.9841 0.4465 0.0375 1.0000 Uiso R .
H261 H 0.5392 0.9052 0.5099 0.0322 1.0000 Uiso R .
H321 H 0.6864 0.7013 0.5984 0.0351 1.0000 Uiso R .
H331 H 0.7750 0.5909 0.6488 0.0412 1.0000 Uiso R .
H341 H 0.7806 0.5502 0.7782 0.0388 1.0000 Uiso R .
H351 H 0.6952 0.6171 0.8571 0.0345 1.0000 Uiso R .
H361 H 0.6046 0.7253 0.8083 0.0292 1.0000 Uiso R .
H1011 H 0.5467 1.5450 0.7781 0.0664 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'
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'
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'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru 0.0552 3.2960 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 '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'
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 6_656 N1 C2 . 121.80(13) yes
C3 6_656 N1 C3 . 116.4(3) yes
C2 . N1 C3 . 121.80(13) yes
Ru1 . P1 C11 . 119.41(7) yes
Ru1 . P1 C21 . 109.10(7) yes
C11 . P1 C21 . 103.44(10) yes
Ru1 . P1 C31 . 118.59(7) yes
C11 . P1 C31 . 102.90(10) yes
C21 . P1 C31 . 100.94(9) yes
Cl1 . Ru1 Cl1 6_656 174.35(8) yes
Cl1 . Ru1 S1 6_656 88.17(4) yes
Cl1 6_656 Ru1 S1 6_656 87.26(4) yes
Cl1 . Ru1 P1 . 98.03(4) yes
Cl1 6_656 Ru1 P1 . 85.36(4) yes
S1 6_656 Ru1 P1 . 161.637(19) yes
Cl1 . Ru1 P1 6_656 85.36(4) yes
Cl1 6_656 Ru1 P1 6_656 98.03(4) yes
S1 6_656 Ru1 P1 6_656 90.848(16) yes
P1 . Ru1 P1 6_656 106.81(3) yes
Cl1 . Ru1 C1 6_656 2.21(19) yes
Cl1 6_656 Ru1 C1 6_656 176.2(2) yes
S1 6_656 Ru1 C1 6_656 90.3(2) yes
P1 . Ru1 C1 6_656 96.1(2) yes
P1 6_656 Ru1 C1 6_656 84.9(2) yes
Cl1 . Ru1 S1 . 87.26(4) yes
Cl1 6_656 Ru1 S1 . 88.17(4) yes
S1 6_656 Ru1 S1 . 72.11(2) yes
P1 . Ru1 S1 . 90.847(16) yes
P1 6_656 Ru1 S1 . 161.637(19) yes
Cl1 . Ru1 C1 . 176.2(2) yes
Cl1 6_656 Ru1 C1 . 2.21(19) yes
S1 6_656 Ru1 C1 . 88.3(2) yes
P1 . Ru1 C1 . 84.9(2) yes
P1 6_656 Ru1 C1 . 96.1(2) yes
C1 6_656 Ru1 S1 . 88.3(2) yes
C1 6_656 Ru1 C1 . 178.4(4) yes
S1 . Ru1 C1 . 90.3(2) yes
Ru1 . S1 C2 . 87.90(9) yes
O1 . C1 Ru1 . 175.7(8) yes
S1 6_656 C2 S1 . 112.08(19) yes
S1 6_656 C2 N1 . 123.96(9) yes
S1 . C2 N1 . 123.96(9) yes
N1 . C3 C4 . 111.83(19) yes
N1 . C3 H31 . 105.4 no
C4 . C3 H31 . 110.9 no
N1 . C3 H32 . 108.2 no
C4 . C3 H32 . 109.8 no
H31 . C3 H32 . 110.6 no
C3 . C4 H41 . 108.9 no
C3 . C4 H42 . 109.1 no
H41 . C4 H42 . 110.1 no
C3 . C4 H43 . 107.2 no
H41 . C4 H43 . 109.7 no
H42 . C4 H43 . 111.8 no
P1 . C11 C12 . 119.12(18) yes
P1 . C11 C16 . 122.59(18) yes
C12 . C11 C16 . 118.2(2) yes
C11 . C12 C13 . 120.3(2) yes
C11 . C12 H121 . 119.2 no
C13 . C12 H121 . 120.5 no
C12 . C13 C14 . 120.4(3) yes
C12 . C13 H131 . 119.3 no
C14 . C13 H131 . 120.3 no
C13 . C14 C15 . 119.8(2) yes
C13 . C14 H141 . 121.2 no
C15 . C14 H141 . 119.0 no
C14 . C15 C16 . 120.5(3) yes
C14 . C15 H151 . 119.2 no
C16 . C15 H151 . 120.3 no
C11 . C16 C15 . 120.8(2) yes
C11 . C16 H161 . 118.9 no
C15 . C16 H161 . 120.2 no
P1 . C21 C22 . 118.82(17) yes
P1 . C21 C26 . 122.44(17) yes
C22 . C21 C26 . 118.6(2) yes
C21 . C22 C23 . 120.2(2) yes
C21 . C22 H221 . 120.8 no
C23 . C22 H221 . 119.0 no
C22 . C23 C24 . 120.5(2) yes
C22 . C23 H231 . 119.8 no
C24 . C23 H231 . 119.7 no
C23 . C24 C25 . 119.7(2) yes
C23 . C24 H241 . 120.6 no
C25 . C24 H241 . 119.7 no
C24 . C25 C26 . 120.2(2) yes
C24 . C25 H251 . 120.4 no
C26 . C25 H251 . 119.3 no
C21 . C26 C25 . 120.7(2) yes
C21 . C26 H261 . 121.2 no
C25 . C26 H261 . 118.2 no
P1 . C31 C32 . 121.04(17) yes
P1 . C31 C36 . 120.04(16) yes
C32 . C31 C36 . 118.9(2) yes
C31 . C32 C33 . 120.0(2) yes
C31 . C32 H321 . 120.2 no
C33 . C32 H321 . 119.8 no
C32 . C33 C34 . 120.5(2) yes
C32 . C33 H331 . 120.4 no
C34 . C33 H331 . 119.1 no
C33 . C34 C35 . 119.7(2) yes
C33 . C34 H341 . 120.7 no
C35 . C34 H341 . 119.5 no
C34 . C35 C36 . 120.1(2) yes
C34 . C35 H351 . 119.6 no
C36 . C35 H351 . 120.3 no
C35 . C36 C31 . 120.8(2) yes
C35 . C36 H361 . 118.7 no
C31 . C36 H361 . 120.5 no
Cl101 . C101 Cl101 6_656 112.7(2) yes
Cl101 . C101 H1011 6_656 108.5 no
Cl101 6_656 C101 H1011 6_656 108.1 no
Cl101 . C101 H1011 . 108.1 no
Cl101 6_656 C101 H1011 . 108.5 no
H1011 6_656 C101 H1011 . 110.9 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
Cl1 Ru1 . 2.461(3) yes
Cl101 C101 . 1.734(3) yes
N1 C3 6_656 1.472(3) yes
N1 C2 . 1.318(4) yes
N1 C3 . 1.472(3) yes
O1 C1 . 1.165(8) yes
P1 Ru1 . 2.3839(5) yes
P1 C11 . 1.839(2) yes
P1 C21 . 1.844(2) yes
P1 C31 . 1.829(2) yes
Ru1 S1 6_656 2.4268(5) yes
Ru1 C1 6_656 1.821(9) yes
Ru1 S1 . 2.4268(5) yes
Ru1 C1 . 1.821(9) yes
S1 C2 . 1.7221(19) yes
C3 C4 . 1.510(4) yes
C3 H31 . 0.980 no
C3 H32 . 0.952 no
C4 H41 . 0.945 no
C4 H42 . 0.968 no
C4 H43 . 0.969 no
C11 C12 . 1.399(3) yes
C11 C16 . 1.400(3) yes
C12 C13 . 1.397(4) yes
C12 H121 . 0.924 no
C13 C14 . 1.383(5) yes
C13 H131 . 0.917 no
C14 C15 . 1.376(5) yes
C14 H141 . 0.943 no
C15 C16 . 1.385(4) yes
C15 H151 . 0.952 no
C16 H161 . 0.913 no
C21 C22 . 1.397(3) yes
C21 C26 . 1.392(3) yes
C22 C23 . 1.389(3) yes
C22 H221 . 0.918 no
C23 C24 . 1.381(4) yes
C23 H231 . 0.918 no
C24 C25 . 1.380(4) yes
C24 H241 . 0.938 no
C25 C26 . 1.390(3) yes
C25 H251 . 0.949 no
C26 H261 . 0.943 no
C31 C32 . 1.405(3) yes
C31 C36 . 1.382(3) yes
C32 C33 . 1.384(3) yes
C32 H321 . 0.929 no
C33 C34 . 1.386(4) yes
C33 H331 . 0.919 no
C34 C35 . 1.382(4) yes
C34 H341 . 0.921 no
C35 C36 . 1.391(3) yes
C35 H351 . 0.918 no
C36 H361 . 0.914 no
C101 H1011 6_656 0.968 no
C101 H1011 . 0.968 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
C14 H141 O1 7_464 166.4(2) 0.943 2.552 3.476(4) yes
C16 H161 C32 . 125.00 0.913 2.587 3.202(4) yes
C26 H261 C12 . 132.00 0.943 2.588 3.293(4) yes
C36 H361 C11 6_656 163.08(7) 0.914 2.539 3.424(4) yes
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
4 0 2 x
#END Loops that were not found in dictionaries
