#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011388.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_7011388
loop_
_publ_author_name
'Bowmaker, Graham A.'
'Boyd, Sue E.'
'Hanna, John V.'
'Hart, Robert D.'
'Healy, Peter C.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Structural and spectroscopic studies on three-coordinate complexes of
 copper(i) halides with tricyclohexylphosphine
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2722
_journal_paper_doi               10.1039/b111121n
_journal_year                    2002
_chemical_formula_sum            'C36 H66 Br2 Cu2 P2'
_chemical_formula_weight         847.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.23(2)
_cell_angle_beta                 88.98(2)
_cell_angle_gamma                114.33(2)
_cell_formula_units_Z            1
_cell_length_a                   8.619(3)
_cell_length_b                   9.321(2)
_cell_length_c                   13.351(3)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      13.1
_cell_volume                     956.3(5)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        'xtal DIFDAT SORTRF ADDREF ABSORB'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
CAD4 diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2492
_diffrn_reflns_reduction_process 'equatorial monochr Lp'
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    3.31
_exptl_absorpt_correction_T_max  .46
_exptl_absorpt_correction_T_min  .36
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XTAL absorb                
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_refine_diff_density_max         .861
_refine_diff_density_min         -.826
_refine_ls_goodness_of_fit_all   1.271
_refine_ls_goodness_of_fit_ref   1.556
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .049
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .049
_refine_ls_wR_factor_ref         .047
_reflns_d_resolution_high        .93
_reflns_d_resolution_low         8.312
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              -10
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                1892
_reflns_number_total             2492
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b111121n.txt
_cod_data_source_block           cubrpcy
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011388
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu .90984(10) .06720(10) .08583(6) .0452(5) Uani ? ? 1.00000 ? ?
Br -.20912(9) -.11847(11) -.07450(6) .0665(5) Uani ? ? 1.00000 ? ?
P .7968(2) .1696(2) .21253(13) .0368(8) Uani ? ? 1.00000 ? ?
C11 .9430(8) .2670(7) .3297(5) .037(3) Uani ? ? 1.00000 ? ?
C12 .9744(8) .1418(9) .3765(6) .053(4) Uani ? ? 1.00000 ? ?
C13 1.0969(9) .2223(10) .4720(6) .064(4) Uani ? ? 1.00000 ? ?
C14 1.2654(9) .3526(10) .4485(6) .060(4) Uani ? ? 1.00000 ? ?
C15 1.2348(9) .4749(9) .4031(6) .056(4) Uani ? ? 1.00000 ? ?
C16 1.1120(8) .3953(8) .3077(5) .046(3) Uani ? ? 1.00000 ? ?
C21 .7284(9) .3206(8) .1820(5) .047(3) Uani ? ? 1.00000 ? ?
C22 .7263(9) .4513(8) .2691(5) .049(4) Uani ? ? 1.00000 ? ?
C23 .6557(11) .5587(10) .2342(7) .074(5) Uani ? ? 1.00000 ? ?
C24 .7405(12) .6276(10) .1465(7) .079(5) Uani ? ? 1.00000 ? ?
C25 .7390(11) .4930(10) .0577(6) .069(5) Uani ? ? 1.00000 ? ?
C26 .8159(11) .3904(10) .0932(6) .066(4) Uani ? ? 1.00000 ? ?
C31 .6043(8) .0170(8) .2547(5) .043(3) Uani ? ? 1.00000 ? ?
C32 .5215(9) .0824(9) .3435(5) .052(4) Uani ? ? 1.00000 ? ?
C33 .3704(10) -.0550(10) .3766(6) .064(4) Uani ? ? 1.00000 ? ?
C34 .2423(10) -.1566(10) .2895(7) .068(4) Uani ? ? 1.00000 ? ?
C35 .3252(9) -.2213(9) .2013(6) .057(4) Uani ? ? 1.00000 ? ?
C36 .4750(9) -.0900(9) .1667(5) .053(4) Uani ? ? 1.00000 ? ?
H11 .89218 .32182 .38049 .05400 Uiso ? ? 1.00000 ? ?
H12a 1.02282 .08374 .32567 .07650 Uiso ? ? 1.00000 ? ?
H12b .86593 .05990 .39028 .07650 Uiso ? ? 1.00000 ? ?
H13a 1.11677 .14420 .50153 .09850 Uiso ? ? 1.00000 ? ?
H13b 1.04158 .27223 .52425 .09850 Uiso ? ? 1.00000 ? ?
H14a 1.32249 .30298 .39992 .08700 Uiso ? ? 1.00000 ? ?
H14b 1.34205 .40706 .50881 .08700 Uiso ? ? 1.00000 ? ?
H15a 1.34194 .55323 .38543 .07290 Uiso ? ? 1.00000 ? ?
H15b 1.18830 .53312 .45244 .07290 Uiso ? ? 1.00000 ? ?
H16a 1.16257 .34481 .25518 .06510 Uiso ? ? 1.00000 ? ?
H16b 1.09073 .47513 .28031 .06510 Uiso ? ? 1.00000 ? ?
H21 .60775 .25877 .16297 .07200 Uiso ? ? 1.00000 ? ?
H22a .66187 .40368 .32285 .07500 Uiso ? ? 1.00000 ? ?
H22b .84242 .51614 .29805 .07500 Uiso ? ? 1.00000 ? ?
H23a .53654 .49515 .21339 .12000 Uiso ? ? 1.00000 ? ?
H23b .66299 .64330 .29072 .12000 Uiso ? ? 1.00000 ? ?
H24a .68764 .69119 .12444 .12400 Uiso ? ? 1.00000 ? ?
H24b .85900 .70267 .16852 .12400 Uiso ? ? 1.00000 ? ?
H25a .62193 .42455 .03177 .10200 Uiso ? ? 1.00000 ? ?
H25b .79835 .53644 .00125 .10200 Uiso ? ? 1.00000 ? ?
H26a .81083 .30418 .03739 .10400 Uiso ? ? 1.00000 ? ?
H26b .93516 .45559 .11345 .10400 Uiso ? ? 1.00000 ? ?
H31 .64449 -.05136 .28343 .05970 Uiso ? ? 1.00000 ? ?
H32a .60555 .14830 .39859 .07420 Uiso ? ? 1.00000 ? ?
H32b .47898 .15383 .31961 .07420 Uiso ? ? 1.00000 ? ?
H33a .41749 -.12200 .40319 .08970 Uiso ? ? 1.00000 ? ?
H33b .32116 -.01232 .43352 .08970 Uiso ? ? 1.00000 ? ?
H34a .15184 -.24312 .31331 .09670 Uiso ? ? 1.00000 ? ?
H34b .19206 -.09041 .26888 .09670 Uiso ? ? 1.00000 ? ?
H35a .36523 -.29342 .22259 .07650 Uiso ? ? 1.00000 ? ?
H35b .24193 -.28005 .14509 .07650 Uiso ? ? 1.00000 ? ?
H36a .53099 -.13416 .11379 .07630 Uiso ? ? 1.00000 ? ?
H36b .43658 -.02161 .13647 .07630 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002 .002 'International Tables Vol IV Table 2.2B'
Br ? 0 2 -.374 2.456 'International Tables Vol IV Table 2.2B'
Cu ? 0 2 .263 1.266 'International Tables Vol IV Table 2.2B'
P ? 0 2 .09 .095 'International Tables Vol IV Table 2.2B'
H ? 0 66 0 0 'International Tables Vol IV Table 2.2B'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
16 0 0
-16 0 0
0 8 0
0 -8 0
0 0 16
0 0 -16
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
P Cu Br . . '1 655' 132.89(6) ?
P Cu Br . . '2 655' 126.74(6) ?
Br Cu Br '1 655' . '2 655' 100.38(5) ?
Cu Br Cu '1 455' . '2 655' 79.62(4) ?
Cu P C11 . . . 112.9(2) ?
Cu P C21 . . . 113.7(2) ?
Cu P C31 . . . 113.2(2) ?
C11 P C21 . . . 106.9(3) ?
C11 P C31 . . . 104.2(3) ?
C21 P C31 . . . 105.2(3) ?
P C11 C12 . . . 111.1(4) ?
P C11 C16 . . . 111.1(4) ?
P C11 H11 . . . 109.4 ?
C12 C11 C16 . . . 110.3(6) ?
C12 C11 H11 . . . 108.2 ?
C16 C11 H11 . . . 106.6 ?
C11 C12 C13 . . . 111.1(6) ?
C11 C12 H12a . . . 109.1 ?
C11 C12 H12b . . . 110.0 ?
C13 C12 H12a . . . 109.3 ?
C13 C12 H12b . . . 112.1 ?
H12a C12 H12b . . . 105.1 ?
C12 C13 C14 . . . 111.0(6) ?
C12 C13 H13a . . . 111.3 ?
C12 C13 H13b . . . 108.0 ?
C14 C13 H13a . . . 111.3 ?
C14 C13 H13b . . . 109.3 ?
H13a C13 H13b . . . 105.8 ?
C13 C14 C15 . . . 111.4(7) ?
C13 C14 H14a . . . 109.4 ?
C13 C14 H14b . . . 111.7 ?
C15 C14 H14a . . . 108.4 ?
C15 C14 H14b . . . 108.9 ?
H14a C14 H14b . . . 107.0 ?
C14 C15 C16 . . . 111.3(6) ?
C14 C15 H15a . . . 110.3 ?
C14 C15 H15b . . . 110.0 ?
C16 C15 H15a . . . 109.2 ?
C16 C15 H15b . . . 109.0 ?
H15a C15 H15b . . . 106.9 ?
C11 C16 C15 . . . 111.8(6) ?
C11 C16 H16a . . . 108.3 ?
C11 C16 H16b . . . 109.5 ?
C15 C16 H16a . . . 109.6 ?
C15 C16 H16b . . . 110.6 ?
H16a C16 H16b . . . 107.0 ?
P C21 C22 . . . 118.2(5) ?
P C21 C26 . . . 112.4(6) ?
P C21 H21 . . . 103.0 ?
C22 C21 C26 . . . 111.2(6) ?
C22 C21 H21 . . . 101.5 ?
C26 C21 H21 . . . 109.4 ?
C21 C22 C23 . . . 112.4(6) ?
C21 C22 H22a . . . 109.9 ?
C21 C22 H22b . . . 108.3 ?
C23 C22 H22a . . . 110.3 ?
C23 C22 H22b . . . 109.0 ?
H22a C22 H22b . . . 106.6 ?
C22 C23 C24 . . . 113.6(9) ?
C22 C23 H23a . . . 107.9 ?
C22 C23 H23b . . . 109.6 ?
C24 C23 H23a . . . 107.9 ?
C24 C23 H23b . . . 110.2 ?
H23a C23 H23b . . . 107.4 ?
C23 C24 C25 . . . 110.5(7) ?
C23 C24 H24a . . . 110.9 ?
C23 C24 H24b . . . 109.2 ?
C25 C24 H24a . . . 111.3 ?
C25 C24 H24b . . . 109.2 ?
H24a C24 H24b . . . 105.6 ?
C24 C25 C26 . . . 111.3(7) ?
C24 C25 H25a . . . 109.1 ?
C24 C25 H25b . . . 111.5 ?
C26 C25 H25a . . . 108.4 ?
C26 C25 H25b . . . 109.9 ?
H25a C25 H25b . . . 106.6 ?
C21 C26 C25 . . . 112.0(8) ?
C21 C26 H26a . . . 109.6 ?
C21 C26 H26b . . . 109.0 ?
C25 C26 H26a . . . 110.6 ?
C25 C26 H26b . . . 108.9 ?
H26a C26 H26b . . . 106.6 ?
P C31 C32 . . . 115.1(4) ?
P C31 C36 . . . 112.6(5) ?
P C31 H31 . . . 105.5 ?
C32 C31 C36 . . . 111.8(6) ?
C32 C31 H31 . . . 103.6 ?
C36 C31 H31 . . . 107.2 ?
C31 C32 C33 . . . 110.8(6) ?
C31 C32 H32a . . . 110.2 ?
C31 C32 H32b . . . 107.8 ?
C33 C32 H32a . . . 112.9 ?
C33 C32 H32b . . . 108.7 ?
H32a C32 H32b . . . 106.2 ?
C32 C33 C34 . . . 111.9(7) ?
C32 C33 H33a . . . 107.0 ?
C32 C33 H33b . . . 109.9 ?
C34 C33 H33a . . . 109.2 ?
C34 C33 H33b . . . 112.6 ?
H33a C33 H33b . . . 105.8 ?
C33 C34 C35 . . . 111.0(7) ?
C33 C34 H34a . . . 109.1 ?
C33 C34 H34b . . . 107.3 ?
C35 C34 H34a . . . 111.1 ?
C35 C34 H34b . . . 111.2 ?
H34a C34 H34b . . . 107.0 ?
C34 C35 C36 . . . 112.7(6) ?
C34 C35 H35a . . . 109.1 ?
C34 C35 H35b . . . 109.1 ?
C36 C35 H35a . . . 108.1 ?
C36 C35 H35b . . . 109.4 ?
H35a C35 H35b . . . 108.4 ?
C31 C36 C35 . . . 111.9(6) ?
C31 C36 H36a . . . 109.3 ?
C31 C36 H36b . . . 107.5 ?
C35 C36 H36a . . . 111.4 ?
C35 C36 H36b . . . 110.3 ?
H36a C36 H36b . . . 106.2 ?
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
Cu P . . 2.191(2) ?
Cu Br . '1 655' 2.4086(11) ?
Cu Br . '2 655' 2.4298(15) ?
P C11 . . 1.853(6) ?
P C21 . . 1.848(9) ?
P C31 . . 1.851(6) ?
C11 C12 . . 1.542(12) ?
C11 C16 . . 1.524(8) ?
C11 H11 . . .975 ?
C12 C13 . . 1.525(10) ?
C12 H12a . . .980 ?
C12 H12b . . .975 ?
C13 C14 . . 1.537(10) ?
C13 H13a . . .966 ?
C13 H13b . . .987 ?
C14 C15 . . 1.502(14) ?
C14 H14a . . .968 ?
C14 H14b . . .963 ?
C15 C16 . . 1.525(9) ?
C15 H15a . . .972 ?
C15 H15b . . .959 ?
C16 H16a . . .967 ?
C16 H16b . . .971 ?
C21 C22 . . 1.517(10) ?
C21 C26 . . 1.504(11) ?
C21 H21 . . .967 ?
C22 C23 . . 1.511(15) ?
C22 H22a . . .963 ?
C22 H22b . . .970 ?
C23 C24 . . 1.481(13) ?
C23 H23a . . .963 ?
C23 H23b . . .961 ?
C24 C25 . . 1.545(12) ?
C24 H24a . . .971 ?
C24 H24b . . .980 ?
C25 C26 . . 1.513(15) ?
C25 H25a . . .970 ?
C25 H25b . . .964 ?
C26 H26a . . .970 ?
C26 H26b . . .965 ?
C31 C32 . . 1.527(10) ?
C31 C36 . . 1.513(8) ?
C31 H31 . . .977 ?
C32 C33 . . 1.536(10) ?
C32 H32a . . .959 ?
C32 H32b . . .984 ?
C33 C34 . . 1.491(10) ?
C33 H33a . . .990 ?
C33 H33b . . .962 ?
C34 C35 . . 1.520(12) ?
C34 H34a . . .966 ?
C34 H34b . . .966 ?
C35 C36 . . 1.508(9) ?
C35 H35a . . .960 ?
C35 H35b . . .956 ?
C36 H36a . . .969 ?
C36 H36b . . .979 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cu Cu 3.0979(14) . '2 755' ?
Cu C11 3.374(6) . . ?
Cu C21 3.386(9) . . ?
Cu C26 3.410(11) . . ?
Cu C31 3.379(7) . . ?
Br Br 3.7167(14) . 2 ?
P C12 2.805(9) . . ?
P C16 2.792(6) . . ?
P C22 2.892(9) . . ?
P C26 2.792(10) . . ?
P C32 2.857(7) . . ?
P C36 2.806(6) . . ?
P H11 2.3628 . . ?
P H21 2.270 . . ?
P H31 2.3124 . . ?
C11 C13 2.529(12) . . ?
C11 C14 2.951(10) . . ?
C11 C15 2.525(8) . . ?
C11 C21 2.972(11) . . ?
C11 C31 2.924(7) . . ?
C11 H12a 2.080 . . ?
C11 H12b 2.087 . . ?
C11 H16a 2.045 . . ?
C11 H16b 2.062 . . ?
C12 C14 2.523(8) . . ?
C12 C15 2.943(9) . . ?
C12 C16 2.516(11) . . ?
C12 H11 2.065 . . ?
C12 H13a 2.080 . . ?
C12 H13b 2.057 . . ?
C13 C15 2.510(12) . . ?
C13 C16 2.936(12) . . ?
C13 H12a 2.068 . . ?
C13 H12b 2.097 . . ?
C13 H14a 2.070 . . ?
C13 H14b 2.093 . . ?
C14 C16 2.500(12) . . ?
C14 H13a 2.090 . . ?
C14 H13b 2.083 . . ?
C14 H15a 2.053 . . ?
C14 H15b 2.039 . . ?
C15 H14a 2.027 . . ?
C15 H14b 2.030 . . ?
C15 H16a 2.061 . . ?
C15 H16b 2.075 . . ?
C16 H11 2.031 . . ?
C16 H15a 2.061 . . ?
C16 H15b 2.049 . . ?
C21 C23 2.516(14) . . ?
C21 C24 2.949(13) . . ?
C21 C25 2.501(12) . . ?
C21 C31 2.938(11) . . ?
C21 H22a 2.055 . . ?
C21 H22b 2.041 . . ?
C21 H26a 2.045 . . ?
C21 H26b 2.035 . . ?
C22 C24 2.503(13) . . ?
C22 C25 2.917(11) . . ?
C22 C26 2.493(11) . . ?
C22 H21 1.955 . . ?
C22 H23a 2.027 . . ?
C22 H23b 2.045 . . ?
C23 C25 2.487(12) . . ?
C23 C26 2.908(14) . . ?
C23 H22a 2.055 . . ?
C23 H22b 2.045 . . ?
C23 H24a 2.039 . . ?
C23 H24b 2.026 . . ?
C24 C26 2.524(15) . . ?
C24 H23a 1.999 . . ?
C24 H23b 2.025 . . ?
C24 H25a 2.075 . . ?
C24 H25b 2.099 . . ?
C25 H24b 2.083 . . ?
C25 H26a 2.064 . . ?
C25 H26b 2.041 . . ?
C26 H21 2.040 . . ?
C26 H25a 2.039 . . ?
C26 H25b 2.052 . . ?
C31 C33 2.521(10) . . ?
C31 C34 2.941(10) . . ?
C31 C35 2.503(8) . . ?
C31 H32a 2.065 . . ?
C31 H32b 2.053 . . ?
C31 H36a 2.049 . . ?
C31 H36b 2.035 . . ?
C32 C34 2.508(9) . . ?
C32 C35 2.924(9) . . ?
C32 C36 2.518(9) . . ?
C32 H31 1.997 . . ?
C32 H33a 2.056 . . ?
C32 H33b 2.072 . . ?
C33 C35 2.481(10) . . ?
C33 C36 2.928(10) . . ?
C33 H32b 2.072 . . ?
C33 H34a 2.024 . . ?
C33 H34b 2.004 . . ?
C34 C36 2.521(11) . . ?
C34 H33a 2.044 . . ?
C34 H33b 2.062 . . ?
C34 H35a 2.046 . . ?
C34 H35b 2.043 . . ?
C35 H34a 2.074 . . ?
C35 H34b 2.075 . . ?
C35 H36a 2.068 . . ?
C35 H36b 2.064 . . ?
C36 H31 2.030 . . ?
C36 H35a 2.024 . . ?
C36 H35b 2.036 . . ?
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
? ? ? ? ? ? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ?
