#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/37/7033706.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_7033706
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 H4 O1'
_chemical_formula_sum            'C43 H44 Cl N O2 P2 Ru S2'
_chemical_formula_weight         869.43
_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             14-07-06
_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                 102.586(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6330(4)
_cell_length_b                   16.6388(3)
_cell_length_c                   17.4758(4)
_cell_measurement_reflns_used    8241
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     4152.68(17)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17610
_diffrn_reflns_theta_full        26.325
_diffrn_reflns_theta_max         29.792
_diffrn_reflns_theta_min         1.879
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/methanol'
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9283
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.0007036
_refine_ls_shift/su_mean         0.0000324
_refine_ls_structure_factor_coef Fsqd
_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: 
 353. 527. 320. 130. 29.5 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0782
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0779
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4464
_reflns_number_total             5107
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.55
_oxford_diffrn_Wilson_scale      1.06
_oxford_refine_ls_r_factor_ref   0.0411
_oxford_refine_ls_scale          0.984(2)
_oxford_reflns_number_all        5090
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title
'C:\Users\Jas\Desktop\jas151(JSW3 At 18: 8 on'
_cod_data_source_file            c4dt03695f1.cif
_cod_data_source_block           jas151(JSW367-Yellow)
_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 H44 Cl1 N1 O2 P2 Ru1 S2'
_cod_database_code               7033706
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
REM CONT O(101, OCC) C(102, OCC) 
REM EQUIV O(101, OCC) C(102, OCC) 
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 0.33696(18) 0.41463(13) 0.67452(12) 0.0233 0.5000 Uani . .
N1 N 0.5000 0.66435(17) 0.7500 0.0319 1.0000 Uani S T
O1 O 0.6944(5) 0.4141(5) 0.8451(4) 0.0303 0.5000 Uani . .
O101 O 0.0587(6) 0.4649(6) 0.6319(7) 0.1618 0.5000 Uani . .
P1 P 0.55670(4) 0.32632(3) 0.66036(3) 0.0200 1.0000 Uani . .
Ru1 Ru 0.5000 0.410180(14) 0.7500 0.0163 1.0000 Uani S T
S1 S 0.53222(4) 0.52775(3) 0.67831(3) 0.0217 1.0000 Uani . .
C1 C 0.6174(5) 0.4098(4) 0.8071(4) 0.0236 0.5000 Uani . .
C2 C 0.5000 0.58499(19) 0.7500 0.0242 1.0000 Uani S T
C3 C 0.5264(2) 0.71066(15) 0.68652(18) 0.0373 1.0000 Uani . .
C4 C 0.4419(3) 0.7332(2) 0.6235(2) 0.0493 1.0000 Uani . .
C11 C 0.46996(17) 0.29087(15) 0.57534(13) 0.0249 1.0000 Uani . .
C12 C 0.4546(2) 0.20982(16) 0.55663(15) 0.0320 1.0000 Uani . .
C13 C 0.3844(2) 0.18778(19) 0.49215(17) 0.0413 1.0000 Uani . .
C14 C 0.3310(2) 0.2449(2) 0.44573(16) 0.0433 1.0000 Uani . .
C15 C 0.3454(2) 0.3250(2) 0.46378(16) 0.0379 1.0000 Uani . .
C16 C 0.41246(18) 0.34806(17) 0.52881(14) 0.0301 1.0000 Uani . .
C21 C 0.62375(17) 0.23597(13) 0.69446(14) 0.0234 1.0000 Uani . .
C22 C 0.6780(2) 0.19783(16) 0.64802(17) 0.0350 1.0000 Uani . .
C23 C 0.7266(2) 0.12824(17) 0.67366(19) 0.0404 1.0000 Uani . .
C24 C 0.72188(19) 0.09478(16) 0.74549(18) 0.0362 1.0000 Uani . .
C25 C 0.66826(18) 0.13156(16) 0.79158(15) 0.0306 1.0000 Uani . .
C26 C 0.62069(17) 0.20240(14) 0.76618(13) 0.0248 1.0000 Uani . .
C31 C 0.64251(17) 0.38010(13) 0.61628(14) 0.0240 1.0000 Uani . .
C32 C 0.6215(2) 0.41413(16) 0.54169(15) 0.0318 1.0000 Uani . .
C33 C 0.6906(2) 0.45341(16) 0.51223(18) 0.0407 1.0000 Uani . .
C34 C 0.7802(2) 0.45904(17) 0.5564(2) 0.0449 1.0000 Uani . .
C35 C 0.8020(2) 0.42646(18) 0.6310(2) 0.0424 1.0000 Uani . .
C36 C 0.73377(19) 0.38702(16) 0.66060(16) 0.0315 1.0000 Uani . .
C102 C 0.0150(6) 0.5203(6) 0.6659(6) 0.0771 0.5000 Uani . .
H31 H 0.5577 0.7589 0.7091 0.0450 1.0000 Uiso . .
H32 H 0.5700 0.6785 0.6643 0.0449 1.0000 Uiso . .
H43 H 0.4619 0.7628 0.5827 0.0738 1.0000 Uiso . .
H42 H 0.3996 0.7663 0.6445 0.0738 1.0000 Uiso . .
H41 H 0.4084 0.6859 0.6016 0.0734 1.0000 Uiso . .
H121 H 0.4924 0.1707 0.5851 0.0367 1.0000 Uiso . .
H131 H 0.3746 0.1335 0.4812 0.0504 1.0000 Uiso . .
H141 H 0.2840 0.2293 0.4031 0.0520 1.0000 Uiso . .
H151 H 0.3081 0.3643 0.4323 0.0451 1.0000 Uiso . .
H161 H 0.4198 0.4032 0.5418 0.0360 1.0000 Uiso . .
H221 H 0.6811 0.2195 0.5992 0.0421 1.0000 Uiso . .
H231 H 0.7630 0.1035 0.6429 0.0479 1.0000 Uiso . .
H241 H 0.7547 0.0477 0.7624 0.0431 1.0000 Uiso . .
H251 H 0.6628 0.1085 0.8393 0.0368 1.0000 Uiso . .
H261 H 0.5864 0.2279 0.7976 0.0295 1.0000 Uiso . .
H321 H 0.5612 0.4104 0.5111 0.0380 1.0000 Uiso . .
H331 H 0.6763 0.4752 0.4623 0.0492 1.0000 Uiso . .
H341 H 0.8261 0.4853 0.5369 0.0543 1.0000 Uiso . .
H351 H 0.8622 0.4305 0.6612 0.0509 1.0000 Uiso . .
H361 H 0.7492 0.3654 0.7109 0.0381 1.0000 Uiso . .
H1021 H -0.0379 0.5400 0.6274 0.1164 0.5000 Uiso . .
H1022 H 0.0574 0.5632 0.6850 0.1162 0.5000 Uiso . .
H1023 H -0.0055 0.4944 0.7085 0.1164 0.5000 Uiso . .
H1011 H 0.1201 0.4538 0.6412 0.1926 0.5000 Uiso . .
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'
Cl 0.1484 0.1585 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 0.0061 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'
P 0.1023 0.0942 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 -1.2594 0.8363 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 0.1246 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_
_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 . 121.61(14) yes
C3 6_656 N1 C3 . 116.8(3) yes
C2 . N1 C3 . 121.61(14) yes
C102 . O101 H1011 . 128.3 no
Ru1 . P1 C11 . 116.38(8) yes
Ru1 . P1 C21 . 120.58(8) yes
C11 . P1 C21 . 103.20(11) yes
Ru1 . P1 C31 . 110.97(7) yes
C11 . P1 C31 . 103.45(11) yes
C21 . P1 C31 . 99.79(11) yes
Cl1 . Ru1 Cl1 6_656 176.55(10) yes
Cl1 . Ru1 S1 6_656 88.72(5) yes
Cl1 6_656 Ru1 S1 6_656 88.50(5) yes
Cl1 . Ru1 P1 . 95.81(5) yes
Cl1 6_656 Ru1 P1 . 86.22(5) yes
S1 6_656 Ru1 P1 . 161.620(19) yes
Cl1 . Ru1 P1 6_656 86.22(5) yes
Cl1 6_656 Ru1 P1 6_656 95.81(5) yes
S1 6_656 Ru1 P1 6_656 89.883(18) yes
P1 . Ru1 P1 6_656 108.15(3) yes
Cl1 . Ru1 C1 6_656 2.41(19) yes
Cl1 6_656 Ru1 C1 6_656 177.9(2) yes
S1 6_656 Ru1 C1 6_656 91.13(19) yes
P1 . Ru1 C1 6_656 93.50(19) yes
P1 6_656 Ru1 C1 6_656 86.26(19) yes
Cl1 . Ru1 S1 . 88.50(5) yes
Cl1 6_656 Ru1 S1 . 88.72(5) yes
S1 6_656 Ru1 S1 . 72.39(3) yes
P1 . Ru1 S1 . 89.883(18) yes
P1 6_656 Ru1 S1 . 161.620(19) yes
Cl1 . Ru1 C1 . 177.9(2) yes
Cl1 6_656 Ru1 C1 . 2.41(19) yes
S1 6_656 Ru1 C1 . 89.19(19) yes
P1 . Ru1 C1 . 86.26(19) yes
P1 6_656 Ru1 C1 . 93.50(19) yes
C1 6_656 Ru1 S1 . 89.19(19) yes
C1 6_656 Ru1 C1 . 179.6(4) yes
S1 . Ru1 C1 . 91.13(19) yes
Ru1 . S1 C2 . 87.44(9) yes
O1 . C1 Ru1 . 176.3(8) yes
S1 . C2 S1 6_656 112.72(18) yes
S1 . C2 N1 . 123.64(9) yes
S1 6_656 C2 N1 . 123.64(9) yes
N1 . C3 C4 . 111.8(2) yes
N1 . C3 H31 . 107.8 no
C4 . C3 H31 . 109.4 no
N1 . C3 H32 . 108.4 no
C4 . C3 H32 . 110.3 no
H31 . C3 H32 . 109.1 no
C3 . C4 H43 . 109.5 no
C3 . C4 H42 . 110.9 no
H43 . C4 H42 . 108.4 no
C3 . C4 H41 . 110.6 no
H43 . C4 H41 . 109.6 no
H42 . C4 H41 . 107.9 no
P1 . C11 C12 . 123.4(2) yes
P1 . C11 C16 . 118.26(19) yes
C12 . C11 C16 . 118.3(2) yes
C11 . C12 C13 . 119.7(3) yes
C11 . C12 H121 . 120.5 no
C13 . C12 H121 . 119.7 no
C12 . C13 C14 . 121.1(3) yes
C12 . C13 H131 . 118.4 no
C14 . C13 H131 . 120.5 no
C13 . C14 C15 . 119.7(3) yes
C13 . C14 H141 . 120.2 no
C15 . C14 H141 . 120.1 no
C14 . C15 C16 . 120.2(3) yes
C14 . C15 H151 . 119.7 no
C16 . C15 H151 . 120.1 no
C11 . C16 C15 . 121.0(3) yes
C11 . C16 H161 . 119.7 no
C15 . C16 H161 . 119.3 no
P1 . C21 C22 . 121.03(18) yes
P1 . C21 C26 . 120.56(17) yes
C22 . C21 C26 . 118.4(2) yes
C21 . C22 C23 . 120.5(2) yes
C21 . C22 H221 . 119.9 no
C23 . C22 H221 . 119.7 no
C22 . C23 C24 . 120.4(2) yes
C22 . C23 H231 . 120.1 no
C24 . C23 H231 . 119.5 no
C23 . C24 C25 . 119.7(2) yes
C23 . C24 H241 . 120.0 no
C25 . C24 H241 . 120.3 no
C24 . C25 C26 . 119.8(2) yes
C24 . C25 H251 . 120.4 no
C26 . C25 H251 . 119.8 no
C25 . C26 C21 . 121.3(2) yes
C25 . C26 H261 . 119.8 no
C21 . C26 H261 . 118.9 no
P1 . C31 C32 . 123.9(2) yes
P1 . C31 C36 . 117.73(18) yes
C32 . C31 C36 . 118.4(2) yes
C31 . C32 C33 . 120.4(3) yes
C31 . C32 H321 . 120.0 no
C33 . C32 H321 . 119.6 no
C32 . C33 C34 . 120.4(3) yes
C32 . C33 H331 . 120.0 no
C34 . C33 H331 . 119.6 no
C33 . C34 C35 . 119.9(3) yes
C33 . C34 H341 . 120.4 no
C35 . C34 H341 . 119.7 no
C34 . C35 C36 . 120.0(3) yes
C34 . C35 H351 . 120.2 no
C36 . C35 H351 . 119.8 no
C31 . C36 C35 . 120.9(3) yes
C31 . C36 H361 . 119.8 no
C35 . C36 H361 . 119.3 no
O101 . C102 H1021 . 108.3 no
O101 . C102 H1022 . 109.5 no
H1021 . C102 H1022 . 110.5 no
O101 . C102 H1023 . 107.1 no
H1021 . C102 H1023 . 110.7 no
H1022 . C102 H1023 . 110.6 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 . 2.463(3) yes
N1 C3 6_656 1.470(3) yes
N1 C2 . 1.320(4) yes
N1 C3 . 1.470(3) yes
O1 C1 . 1.178(7) yes
O101 C102 . 1.333(11) yes
O101 H1011 . 0.897 no
P1 Ru1 . 2.3782(6) yes
P1 C11 . 1.829(2) yes
P1 C21 . 1.823(2) yes
P1 C31 . 1.842(2) yes
Ru1 S1 6_656 2.4240(6) yes
Ru1 C1 6_656 1.789(8) yes
Ru1 S1 . 2.4240(6) yes
Ru1 C1 . 1.789(8) yes
S1 C2 . 1.7195(19) yes
C3 C4 . 1.514(5) yes
C3 H31 . 0.964 no
C3 H32 . 0.975 no
C4 H43 . 0.962 no
C4 H42 . 0.960 no
C4 H41 . 0.961 no
C11 C12 . 1.394(3) yes
C11 C16 . 1.406(4) yes
C12 C13 . 1.399(4) yes
C12 H121 . 0.926 no
C13 C14 . 1.377(5) yes
C13 H131 . 0.927 no
C14 C15 . 1.375(5) yes
C14 H141 . 0.934 no
C15 C16 . 1.384(4) yes
C15 H151 . 0.948 no
C16 H161 . 0.946 no
C21 C22 . 1.404(3) yes
C21 C26 . 1.382(3) yes
C22 C23 . 1.381(4) yes
C22 H221 . 0.935 no
C23 C24 . 1.389(4) yes
C23 H231 . 0.932 no
C24 C25 . 1.383(4) yes
C24 H241 . 0.933 no
C25 C26 . 1.391(3) yes
C25 H251 . 0.937 no
C26 H261 . 0.924 no
C31 C32 . 1.393(3) yes
C31 C36 . 1.395(4) yes
C32 C33 . 1.393(4) yes
C32 H321 . 0.929 no
C33 C34 . 1.372(5) yes
C33 H331 . 0.925 no
C34 C35 . 1.385(5) yes
C34 H341 . 0.926 no
C35 C36 . 1.386(4) yes
C35 H351 . 0.924 no
C36 H361 . 0.931 no
C102 H1021 . 0.966 no
C102 H1022 . 0.957 no
C102 H1023 . 0.963 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
C32 H321 C16 . 135.00 0.929 2.490 3.212(5) yes
C102 H1022 C24 3_455 143.8(6) 0.957 2.465 3.286(5) yes
C102 H1022 C25 3_455 151.4(7) 0.957 2.465 3.337(5) yes
C102 H1023 C102 6_556 139.2(7) 0.963 2.272 3.066(5) 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
1 3 1 x
#END Loops that were not found in dictionaries
