#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309887.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_4309887
loop_
_publ_author_name
'Claudio Pettinari'
'Riccardo Pettinari'
'Mauro Fianchini'
'Fabio Marchetti'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
Syntheses, Structures, and Reactivity of New
Pentamethylcyclopentadienyl-Rhodium(III) and -iridium(III)
4-Acyl-5-Pyrazolonate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7933
_journal_page_last               7942
_journal_paper_doi               10.1021/ic050985r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C28 H30 Cl Ir N2 O2'
_chemical_formula_weight         654.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 101.893(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.5905(7)
_cell_length_b                   21.337(2)
_cell_length_c                   15.560(2)
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.39
_cell_measurement_theta_min      2.34
_cell_volume                     2466.0(5)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .066
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51205
_diffrn_reflns_theta_full        37.5
_diffrn_reflns_theta_max         37.5
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.551
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            golden
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       bar
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .08
_refine_diff_density_max         3.525
_refine_diff_density_min         -1.938
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         9804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_ref         .049
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         12.363
_reflns_Friedel_coverage         0
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                9804
_reflns_number_total             12742
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic050985rsi20050616_065955_5.cif
_cod_data_source_block           cpirql
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_formula_sum        'C28 H30 Cl1 Ir1 N2 O2'
_cod_database_code               4309887
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+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
Ir .401915(16) .262203(6) .372481(8) .01368(5) Uani ? ? 1.00000 ? ?
Cl .15867(13) .23299(4) .25412(6) .0232(4) Uani ? ? 1.00000 ? ?
N1 .4503(4) .40892(14) .1899(2) .0164(11) Uani ? ? 1.00000 ? ?
C11 .5986(4) .40348(16) .1472(2) .0155(12) Uani ? ? 1.00000 ? ?
C12 .7252(5) .35572(18) .1678(2) .0199(14) Uani ? ? 1.00000 ? ?
C13 .8677(5) .35277(19) .1235(2) .0220(14) Uani ? ? 1.00000 ? ?
C14 .8823(5) .39638(19) .0593(3) .0220(15) Uani ? ? 1.00000 ? ?
C15 .7566(5) .44389(19) .0399(2) .0229(15) Uani ? ? 1.00000 ? ?
C16 .6154(5) .44804(17) .0839(2) .0186(13) Uani ? ? 1.00000 ? ?
N2 .3354(4) .46056(15) .1701(2) .0194(12) Uani ? ? 1.00000 ? ?
C3 .2234(5) .45789(16) .2238(2) .0171(12) Uani ? ? 1.00000 ? ?
C31 .0823(5) .50770(18) .2166(3) .0229(15) Uani ? ? 1.00000 ? ?
C4 .2573(4) .40412(15) .2808(2) .0148(11) Uani ? ? 1.00000 ? ?
C41 .1873(5) .38563(16) .3541(2) .0167(12) Uani ? ? 1.00000 ? ?
O41 .2259(4) .33446(12) .39424(17) .0198(10) Uani ? ? 1.00000 ? ?
C42 .0651(5) .42716(17) .3945(2) .0194(13) Uani ? ? 1.00000 ? ?
C421 .1552(4) .44361(17) .4878(2) .0183(13) Uani ? ? 1.00000 ? ?
C422 .1333(5) .40606(19) .5576(3) .0235(15) Uani ? ? 1.00000 ? ?
C423 .2199(6) .4205(2) .6427(3) .032(2) Uani ? ? 1.00000 ? ?
C424 .3310(6) .4734(3) .6581(3) .037(2) Uani ? ? 1.00000 ? ?
C425 .3515(6) .5103(2) .5895(4) .038(2) Uani ? ? 1.00000 ? ?
C426 .2647(5) .4963(2) .5043(3) .0268(17) Uani ? ? 1.00000 ? ?
C5 .4034(4) .37308(15) .2542(2) .0150(12) Uani ? ? 1.00000 ? ?
O5 .4873(3) .32300(12) .28249(17) .0190(10) Uani ? ? 1.00000 ? ?
C01 .4202(5) .17292(16) .4357(2) .0190(13) Uani ? ? 1.00000 ? ?
C011 .2815(6) .12251(19) .4170(3) .0293(17) Uani ? ? 1.00000 ? ?
C02 .5698(5) .18165(16) .3910(2) .0176(12) Uani ? ? 1.00000 ? ?
C021 .6156(6) .1398(2) .3221(3) .032(2) Uani ? ? 1.00000 ? ?
C03 .6713(5) .23488(17) .4308(2) .0200(13) Uani ? ? 1.00000 ? ?
C031 .8363(6) .2604(2) .4056(3) .0314(19) Uani ? ? 1.00000 ? ?
C04 .5846(5) .26019(18) .4967(2) .0204(13) Uani ? ? 1.00000 ? ?
C041 .6475(7) .3145(2) .5563(3) .037(2) Uani ? ? 1.00000 ? ?
C05 .4303(5) .22119(18) .5001(2) .0190(13) Uani ? ? 1.00000 ? ?
C051 .3049(6) .2306(2) .5616(3) .0296(19) Uani ? ? 1.00000 ? ?
H12 .71447 .32537 .21160 .02500 Uiso ? ? 1.00000 ? ?
H13 .95665 .32065 .13805 .02800 Uiso ? ? 1.00000 ? ?
H14 .97819 .39368 .02820 .02800 Uiso ? ? 1.00000 ? ?
H15 .76655 .47370 -.00414 .02900 Uiso ? ? 1.00000 ? ?
H16 .53008 .48130 .07096 .02400 Uiso ? ? 1.00000 ? ?
H42a -.04532 .40561 .39445 .02400 Uiso ? ? 1.00000 ? ?
H42b .03918 .46451 .36064 .02400 Uiso ? ? 1.00000 ? ?
H422 .05742 .36984 .54703 .02900 Uiso ? ? 1.00000 ? ?
H423 .20442 .39470 .69099 .04100 Uiso ? ? 1.00000 ? ?
H424 .39182 .48287 .71711 .04600 Uiso ? ? 1.00000 ? ?
H425 .42724 .54654 .60093 .04700 Uiso ? ? 1.00000 ? ?
H426 .28091 .52258 .45684 .03400 Uiso ? ? 1.00000 ? ?
H31a -.03358 .48916 .20710 .03500 Uiso ? ? 1.00000 ? ?
H31b .08917 .53510 .16904 .03500 Uiso ? ? 1.00000 ? ?
H31c .10105 .53164 .26966 .03500 Uiso ? ? 1.00000 ? ?
H011a .29997 .09611 .36981 .04500 Uiso ? ? 1.00000 ? ?
H011b .16258 .13913 .40245 .04500 Uiso ? ? 1.00000 ? ?
H011c .29092 .09606 .46677 .04500 Uiso ? ? 1.00000 ? ?
H021a .65495 .10023 .34588 .04900 Uiso ? ? 1.00000 ? ?
H021b .70945 .15838 .29745 .04900 Uiso ? ? 1.00000 ? ?
H021c .51289 .13446 .27566 .04900 Uiso ? ? 1.00000 ? ?
H031a .80411 .29420 .36512 .04900 Uiso ? ? 1.00000 ? ?
H031b .89444 .22874 .37916 .04900 Uiso ? ? 1.00000 ? ?
H031c .91617 .27592 .45645 .04900 Uiso ? ? 1.00000 ? ?
H041a .70002 .30118 .61445 .05500 Uiso ? ? 1.00000 ? ?
H041b .55235 .34315 .55887 .05500 Uiso ? ? 1.00000 ? ?
H041c .73502 .33775 .53380 .05500 Uiso ? ? 1.00000 ? ?
H051a .35430 .21355 .61785 .04600 Uiso ? ? 1.00000 ? ?
H051b .19148 .21116 .53912 .04600 Uiso ? ? 1.00000 ? ?
H051c .28338 .27408 .56746 .04600 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 ? 0 112 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 120 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 4 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ir ? 0 4 -2.066 7.99 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 8 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 8 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
Cl Ir O41 . . . 84.31(7) ?
Cl Ir O5 . . . 86.76(7) ?
Cl Ir C01 . . . 95.06(9) ?
Cl Ir C02 . . . 103.79(9) ?
Cl Ir C03 . . . 140.30(10) ?
Cl Ir C04 . . . 160.20(11) ?
Cl Ir C05 . . . 121.27(10) ?
O41 Ir O5 . . . 87.05(11) ?
O41 Ir C01 . . . 124.09(13) ?
O41 Ir C02 . . . 161.92(12) ?
O41 Ir C03 . . . 135.36(12) ?
O41 Ir C04 . . . 100.60(13) ?
O41 Ir C05 . . . 95.50(13) ?
O5 Ir C01 . . . 148.85(13) ?
O5 Ir C02 . . . 109.27(13) ?
O5 Ir C03 . . . 92.94(13) ?
O5 Ir C04 . . . 112.51(13) ?
O5 Ir C05 . . . 151.97(11) ?
C01 Ir C02 . . . 40.12(14) ?
C01 Ir C03 . . . 66.17(14) ?
C01 Ir C04 . . . 66.20(14) ?
C01 Ir C05 . . . 39.03(14) ?
C02 Ir C03 . . . 39.44(13) ?
C02 Ir C04 . . . 66.50(14) ?
C02 Ir C05 . . . 66.44(14) ?
C03 Ir C04 . . . 39.20(15) ?
C03 Ir C05 . . . 65.83(15) ?
C04 Ir C05 . . . 39.56(14) ?
C11 N1 N2 . . . 118.6(3) ?
C11 N1 C5 . . . 130.3(3) ?
N2 N1 C5 . . . 111.0(3) ?
N1 C11 C12 . . . 121.8(3) ?
N1 C11 C16 . . . 118.1(3) ?
C12 C11 C16 . . . 120.2(3) ?
C11 C12 C13 . . . 119.1(3) ?
C11 C12 H12 . . . 120.3 ?
C13 C12 H12 . . . 120.6 ?
C12 C13 C14 . . . 120.6(3) ?
C12 C13 H13 . . . 119.7 ?
C14 C13 H13 . . . 119.7 ?
C13 C14 C15 . . . 119.7(4) ?
C13 C14 H14 . . . 120.5 ?
C15 C14 H14 . . . 119.8 ?
C14 C15 C16 . . . 120.5(4) ?
C14 C15 H15 . . . 119.7 ?
C16 C15 H15 . . . 119.9 ?
C11 C16 C15 . . . 119.8(3) ?
C11 C16 H16 . . . 120.0 ?
C15 C16 H16 . . . 120.2 ?
N1 N2 C3 . . . 106.4(3) ?
N2 C3 C31 . . . 118.0(3) ?
N2 C3 C4 . . . 111.7(3) ?
C31 C3 C4 . . . 130.3(3) ?
C3 C31 H31a . . . 110.0 ?
C3 C31 H31b . . . 110.0 ?
C3 C31 H31c . . . 109.7 ?
H31a C31 H31b . . . 109.5 ?
H31a C31 H31c . . . 108.9 ?
H31b C31 H31c . . . 108.7 ?
C3 C4 C41 . . . 132.2(3) ?
C3 C4 C5 . . . 104.1(3) ?
C41 C4 C5 . . . 123.4(3) ?
C4 C41 O41 . . . 123.6(3) ?
C4 C41 C42 . . . 122.6(3) ?
O41 C41 C42 . . . 113.7(3) ?
Ir O41 C41 . . . 130.0(3) ?
C41 C42 C421 . . . 109.9(3) ?
C41 C42 H42a . . . 109.3 ?
C41 C42 H42b . . . 109.5 ?
C421 C42 H42a . . . 109.6 ?
C421 C42 H42b . . . 109.8 ?
H42a C42 H42b . . . 108.7 ?
C42 C421 C422 . . . 120.9(3) ?
C42 C421 C426 . . . 120.0(3) ?
C422 C421 C426 . . . 119.1(3) ?
C421 C422 C423 . . . 120.6(4) ?
C421 C422 H422 . . . 119.8 ?
C423 C422 H422 . . . 119.6 ?
C422 C423 C424 . . . 119.5(4) ?
C422 C423 H423 . . . 120.7 ?
C424 C423 H423 . . . 119.8 ?
C423 C424 C425 . . . 119.7(4) ?
C423 C424 H424 . . . 119.2 ?
C425 C424 H424 . . . 121.1 ?
C424 C425 C426 . . . 121.0(4) ?
C424 C425 H425 . . . 118.8 ?
C426 C425 H425 . . . 120.1 ?
C421 C426 C425 . . . 120.0(4) ?
C421 C426 H426 . . . 120.0 ?
C425 C426 H426 . . . 120.0 ?
N1 C5 C4 . . . 106.8(3) ?
N1 C5 O5 . . . 122.4(3) ?
C4 C5 O5 . . . 130.8(3) ?
Ir O5 C5 . . . 123.0(2) ?
Ir C01 C011 . . . 125.3(2) ?
Ir C01 C02 . . . 69.5(2) ?
Ir C01 C05 . . . 70.6(2) ?
C011 C01 C02 . . . 125.9(3) ?
C011 C01 C05 . . . 126.2(4) ?
C02 C01 C05 . . . 107.9(3) ?
C01 C011 H011a . . . 111.4 ?
C01 C011 H011b . . . 112.0 ?
C01 C011 H011c . . . 109.8 ?
H011a C011 H011b . . . 108.6 ?
H011a C011 H011c . . . 106.1 ?
H011b C011 H011c . . . 108.9 ?
Ir C02 C01 . . . 70.4(2) ?
Ir C02 C021 . . . 127.6(3) ?
Ir C02 C03 . . . 70.9(2) ?
C01 C02 C021 . . . 125.8(3) ?
C01 C02 C03 . . . 107.2(3) ?
C021 C02 C03 . . . 126.8(4) ?
C02 C021 H021a . . . 110.9 ?
C02 C021 H021b . . . 110.0 ?
C02 C021 H021c . . . 109.9 ?
H021a C021 H021b . . . 108.9 ?
H021a C021 H021c . . . 109.5 ?
H021b C021 H021c . . . 107.6 ?
Ir C03 C02 . . . 69.68(19) ?
Ir C03 C031 . . . 124.8(3) ?
Ir C03 C04 . . . 70.2(2) ?
C02 C03 C031 . . . 125.5(4) ?
C02 C03 C04 . . . 108.7(3) ?
C031 C03 C04 . . . 125.8(4) ?
C03 C031 H031a . . . 109.5 ?
C03 C031 H031b . . . 110.2 ?
C03 C031 H031c . . . 109.6 ?
H031a C031 H031b . . . 109.3 ?
H031a C031 H031c . . . 108.6 ?
H031b C031 H031c . . . 109.6 ?
Ir C04 C03 . . . 70.6(2) ?
Ir C04 C041 . . . 127.5(3) ?
Ir C04 C05 . . . 70.4(2) ?
C03 C04 C041 . . . 126.8(4) ?
C03 C04 C05 . . . 107.7(3) ?
C041 C04 C05 . . . 125.4(4) ?
C04 C041 H041a . . . 112.0 ?
C04 C041 H041b . . . 112.0 ?
C04 C041 H041c . . . 109.5 ?
H041a C041 H041b . . . 108.8 ?
H041a C041 H041c . . . 108.5 ?
H041b C041 H041c . . . 105.9 ?
Ir C05 C01 . . . 70.3(2) ?
Ir C05 C04 . . . 70.0(2) ?
Ir C05 C051 . . . 125.6(3) ?
C01 C05 C04 . . . 108.4(3) ?
C01 C05 C051 . . . 126.6(3) ?
C04 C05 C051 . . . 124.9(3) ?
C05 C051 H051a . . . 110.8 ?
C05 C051 H051b . . . 110.6 ?
C05 C051 H051c . . . 109.8 ?
H051a C051 H051b . . . 108.9 ?
H051a C051 H051c . . . 109.1 ?
H051b C051 H051c . . . 107.5 ?
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
Ir Cl . . 2.4058(9) ?
Ir O41 . . 2.113(3) ?
Ir O5 . . 2.107(3) ?
Ir C01 . . 2.135(4) ?
Ir C02 . . 2.124(3) ?
Ir C03 . . 2.140(3) ?
Ir C04 . . 2.134(3) ?
Ir C05 . . 2.139(4) ?
N1 C11 . . 1.425(5) ?
N1 N2 . . 1.400(4) ?
N1 C5 . . 1.364(5) ?
C11 C12 . . 1.392(5) ?
C11 C16 . . 1.393(5) ?
C12 C13 . . 1.399(6) ?
C12 H12 . . .956 ?
C13 C14 . . 1.386(6) ?
C13 H13 . . .956 ?
C14 C15 . . 1.382(5) ?
C14 H14 . . .955 ?
C15 C16 . . 1.388(6) ?
C15 H15 . . .949 ?
C16 H16 . . .954 ?
N2 C3 . . 1.311(5) ?
C3 C31 . . 1.496(5) ?
C3 C4 . . 1.440(5) ?
C31 H31a . . .948 ?
C31 H31b . . .952 ?
C31 H31c . . .957 ?
C4 C41 . . 1.411(5) ?
C4 C5 . . 1.424(5) ?
C41 O41 . . 1.262(4) ?
C41 C42 . . 1.510(5) ?
C42 C421 . . 1.513(5) ?
C42 H42a . . .956 ?
C42 H42b . . .954 ?
C421 C422 . . 1.387(6) ?
C421 C426 . . 1.390(5) ?
C422 C423 . . 1.387(6) ?
C422 H422 . . .958 ?
C423 C424 . . 1.399(7) ?
C423 H423 . . .958 ?
C424 C425 . . 1.363(8) ?
C424 H424 . . .960 ?
C425 C426 . . 1.385(7) ?
C425 H425 . . .957 ?
C426 H426 . . .956 ?
C5 O5 . . 1.275(4) ?
C01 C011 . . 1.491(5) ?
C01 C02 . . 1.461(5) ?
C01 C05 . . 1.428(5) ?
C011 H011a . . .958 ?
C011 H011b . . .953 ?
C011 H011c . . .949 ?
C02 C021 . . 1.490(6) ?
C02 C03 . . 1.439(5) ?
C021 H021a . . .945 ?
C021 H021b . . .962 ?
C021 H021c . . .955 ?
C03 C031 . . 1.490(6) ?
C03 C04 . . 1.433(6) ?
C031 H031a . . .955 ?
C031 H031b . . .947 ?
C031 H031c . . .951 ?
C04 C041 . . 1.500(6) ?
C04 C05 . . 1.446(5) ?
C041 H041a . . .954 ?
C041 H041b . . .953 ?
C041 H041c . . .952 ?
C05 C051 . . 1.496(6) ?
C051 H051a . . .951 ?
C051 H051b . . .955 ?
C051 H051c . . .949 ?
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
? ? ? ? ? ? ? ? ? ?
