#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313958.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_4313958
loop_
_publ_author_name
'Augusto Cingolani'
Effendy
'John V. Hanna'
'Maura Pellei'
'Claudio Pettinari'
'Carlo Santini'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   Nedlands
   Western Australia 6907
   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
;
 Crystal Structures and Vibrational and Solution and Solid-State (CPMAS)
 NMR Spectroscopic Studies in Triphenyl Phosphine, Arsine, and Stibine
 Silver(I) Bromate Systems, (R3E)xAgBrO3 (E = P, As, Sb;x= 1-4)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4938
_journal_page_last               4948
_journal_paper_doi               10.1021/ic034243e
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C36 H30 Ag Br O3 P2'
_chemical_formula_weight         760.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             00-12-06
_audit_creation_method           Xtal3.6
_cell_angle_alpha                92.1180(10)
_cell_angle_beta                 90.7250(10)
_cell_angle_gamma                113.3140(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3399(6)
_cell_length_b                   12.1874(7)
_cell_length_c                   13.7166(8)
_cell_measurement_reflns_used    7076
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.4
_cell_volume                     1585.60(16)
_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
_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  .031
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32031
_diffrn_reflns_theta_max         37.57
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  .70
_exptl_absorpt_correction_T_min  .40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.105
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     509
_refine_ls_number_reflns         12775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .02
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .037
_refine_ls_wR_factor_ref         .035
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         11.156
_reflns_Friedel_coverage         0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                12775
_reflns_number_total             16079
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic034243esi20030306_065314.cif
_cod_data_source_block           cpmar6
_cod_original_sg_symbol_Hall     -p_1
_cod_original_formula_sum        'C36 H30 Ag1 Br1 O3 P2'
_cod_database_code               4313958
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
Ag .283707(11) .065017(9) .290390(8) .01706(4) Uani ? ? 1.00000 ? ?
Br -.028559(15) -.053501(13) .369975(10) .01959(5) Uani ? ? 1.00000 ? ?
O1 .12529(11) .01193(10) .43029(8) .0223(4) Uani ? ? 1.00000 ? ?
O2 .01871(12) -.03149(12) .25494(8) .0276(5) Uani ? ? 1.00000 ? ?
O3 -.07935(19) -.19692(12) .38365(12) .0505(7) Uani ? ? 1.00000 ? ?
P1 .39590(4) -.07405(3) .26713(3) .01596(12) Uani ? ? 1.00000 ? ?
C111 .30962(15) -.19114(12) .17232(10) .0169(5) Uani ? ? 1.00000 ? ?
C112 .16633(16) -.22252(14) .15099(11) .0208(5) Uani ? ? 1.00000 ? ?
C113 .09612(17) -.31362(15) .08112(13) .0257(6) Uani ? ? 1.00000 ? ?
C114 .16818(18) -.37211(14) .03156(12) .0259(6) Uani ? ? 1.00000 ? ?
C115 .31067(18) -.34132(14) .05256(12) .0252(6) Uani ? ? 1.00000 ? ?
C116 .38091(17) -.25229(14) .12357(11) .0215(5) Uani ? ? 1.00000 ? ?
C121 .40830(16) -.15945(13) .37005(10) .0196(5) Uani ? ? 1.00000 ? ?
C122 .30078(19) -.18698(15) .43707(12) .0252(6) Uani ? ? 1.00000 ? ?
C123 .2954(2) -.26247(18) .51264(13) .0326(7) Uani ? ? 1.00000 ? ?
C124 .3977(2) -.30770(18) .52207(13) .0358(8) Uani ? ? 1.00000 ? ?
C125 .5065(3) -.2787(2) .45719(14) .0377(9) Uani ? ? 1.00000 ? ?
C126 .5122(2) -.20498(18) .38020(13) .0296(7) Uani ? ? 1.00000 ? ?
C131 .57436(15) .00450(13) .22553(11) .0189(5) Uani ? ? 1.00000 ? ?
C132 .59718(18) .02462(15) .12676(12) .0252(6) Uani ? ? 1.00000 ? ?
C133 .7288(2) .09739(17) .09508(14) .0325(7) Uani ? ? 1.00000 ? ?
C134 .84048(19) .15227(16) .16161(16) .0336(8) Uani ? ? 1.00000 ? ?
C135 .8190(2) .13401(17) .25913(17) .0347(8) Uani ? ? 1.00000 ? ?
C136 .68653(18) .06070(16) .29238(13) .0275(6) Uani ? ? 1.00000 ? ?
P2 .32333(4) .26112(3) .23087(3) .01392(12) Uani ? ? 1.00000 ? ?
C211 .28562(14) .25409(12) .10006(10) .0160(4) Uani ? ? 1.00000 ? ?
C212 .19239(17) .14557(13) .05629(12) .0226(5) Uani ? ? 1.00000 ? ?
C213 .15850(18) .13695(15) -.04313(12) .0261(6) Uani ? ? 1.00000 ? ?
C214 .21700(17) .23628(15) -.09955(11) .0235(6) Uani ? ? 1.00000 ? ?
C215 .31057(16) .34410(14) -.05697(11) .0226(5) Uani ? ? 1.00000 ? ?
C216 .34542(15) .35308(13) .04232(10) .0193(5) Uani ? ? 1.00000 ? ?
C221 .21984(14) .33626(12) .28664(10) .0158(4) Uani ? ? 1.00000 ? ?
C222 .17702(15) .31006(13) .38229(10) .0191(5) Uani ? ? 1.00000 ? ?
C223 .10782(18) .37237(16) .43112(12) .0246(6) Uani ? ? 1.00000 ? ?
C224 .0811(2) .46082(16) .38419(13) .0272(6) Uani ? ? 1.00000 ? ?
C225 .12203(18) .48642(15) .28919(13) .0249(6) Uani ? ? 1.00000 ? ?
C226 .19039(16) .42439(14) .24012(11) .0205(5) Uani ? ? 1.00000 ? ?
C231 .50388(14) .37298(12) .24449(9) .0148(4) Uani ? ? 1.00000 ? ?
C232 .61258(15) .33934(14) .21519(11) .0195(5) Uani ? ? 1.00000 ? ?
C233 .75260(16) .41812(15) .22844(12) .0227(6) Uani ? ? 1.00000 ? ?
C234 .78579(15) .53145(14) .27235(11) .0213(5) Uani ? ? 1.00000 ? ?
C235 .67853(15) .56516(13) .30202(11) .0193(5) Uani ? ? 1.00000 ? ?
C236 .53807(15) .48688(12) .28806(10) .0174(5) Uani ? ? 1.00000 ? ?
H112 .114(2) -.189(2) .1776(16) .030(6) Uiso ? ? 1.00000 ? ?
H113 -.007(2) -.336(2) .0667(17) .039(6) Uiso ? ? 1.00000 ? ?
H114 .123(2) -.433(2) -.0174(16) .034(6) Uiso ? ? 1.00000 ? ?
H115 .365(2) -.377(2) .0214(15) .028(5) Uiso ? ? 1.00000 ? ?
H116 .476(2) -.2326(17) .1370(14) .016(4) Uiso ? ? 1.00000 ? ?
H122 .224(2) -.158(2) .4299(16) .035(6) Uiso ? ? 1.00000 ? ?
H123 .205(2) -.290(2) .5557(17) .039(6) Uiso ? ? 1.00000 ? ?
H124 .392(3) -.363(2) .5670(17) .041(6) Uiso ? ? 1.00000 ? ?
H125 .579(3) -.307(2) .4645(19) .051(7) Uiso ? ? 1.00000 ? ?
H126 .595(2) -.175(2) .3382(17) .035(6) Uiso ? ? 1.00000 ? ?
H132 .513(2) -.018(2) .0793(16) .033(6) Uiso ? ? 1.00000 ? ?
H133 .751(2) .105(2) .0195(16) .034(6) Uiso ? ? 1.00000 ? ?
H134 .933(2) .2073(19) .1335(15) .025(5) Uiso ? ? 1.00000 ? ?
H135 .889(3) .172(3) .308(2) .059(8) Uiso ? ? 1.00000 ? ?
H136 .675(2) .0485(17) .3560(14) .016(4) Uiso ? ? 1.00000 ? ?
H212 .162(2) .082(2) .0965(15) .025(5) Uiso ? ? 1.00000 ? ?
H213 .091(2) .058(2) -.0691(15) .028(5) Uiso ? ? 1.00000 ? ?
H214 .188(2) .232(2) -.1718(16) .032(6) Uiso ? ? 1.00000 ? ?
H215 .353(2) .411(2) -.0962(17) .037(6) Uiso ? ? 1.00000 ? ?
H216 .420(2) .433(2) .0690(16) .034(6) Uiso ? ? 1.00000 ? ?
H222 .193(2) .246(2) .4113(16) .034(6) Uiso ? ? 1.00000 ? ?
H223 .078(2) .348(2) .5009(16) .029(5) Uiso ? ? 1.00000 ? ?
H224 .034(3) .500(2) .414(2) .054(8) Uiso ? ? 1.00000 ? ?
H225 .108(3) .544(2) .2573(18) .045(7) Uiso ? ? 1.00000 ? ?
H226 .215(2) .436(2) .1710(17) .038(6) Uiso ? ? 1.00000 ? ?
H232 .588(2) .264(2) .1858(15) .028(5) Uiso ? ? 1.00000 ? ?
H233 .826(2) .3940(18) .2064(14) .024(5) Uiso ? ? 1.00000 ? ?
H234 .887(2) .5875(18) .2831(14) .021(5) Uiso ? ? 1.00000 ? ?
H235 .699(2) .6378(18) .3319(14) .022(5) Uiso ? ? 1.00000 ? ?
H236 .464(2) .5129(18) .3116(14) .023(5) 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 72 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 60 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag ? 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 6 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 4 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Br ? 0 2 -.374 2.456 '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
O1 Ag O2 . . . 61.80(3) ?
O1 Ag P1 . . . 110.97(3) ?
O1 Ag P2 . . . 112.93(3) ?
O2 Ag P1 . . . 112.67(4) ?
O2 Ag P2 . . . 97.15(3) ?
P1 Ag P2 . . . 134.802(14) ?
O1 Br O2 . . . 101.98(5) ?
O1 Br O3 . . . 106.22(8) ?
O2 Br O3 . . . 105.94(8) ?
Ag O1 Br . . . 99.35(5) ?
Ag O2 Br . . . 96.58(5) ?
Ag P1 C111 . . . 113.62(6) ?
Ag P1 C121 . . . 118.29(6) ?
Ag P1 C131 . . . 109.78(6) ?
C111 P1 C121 . . . 102.46(7) ?
C111 P1 C131 . . . 104.78(7) ?
C121 P1 C131 . . . 106.82(8) ?
P1 C111 C112 . . . 118.30(13) ?
P1 C111 C116 . . . 122.15(11) ?
C112 C111 C116 . . . 119.50(13) ?
C111 C112 C113 . . . 119.92(17) ?
C111 C112 H112 . . . 125.7(13) ?
C113 C112 H112 . . . 114.3(13) ?
C112 C113 C114 . . . 120.26(16) ?
C112 C113 H113 . . . 119.2(15) ?
C114 C113 H113 . . . 120.5(15) ?
C113 C114 C115 . . . 120.05(15) ?
C113 C114 H114 . . . 121.9(16) ?
C115 C114 H114 . . . 118.1(16) ?
C114 C115 C116 . . . 120.11(18) ?
C114 C115 H115 . . . 124.0(12) ?
C116 C115 H115 . . . 115.9(12) ?
C111 C116 C115 . . . 120.13(16) ?
C111 C116 H116 . . . 120.6(13) ?
C115 C116 H116 . . . 119.3(13) ?
P1 C121 C122 . . . 116.58(15) ?
P1 C121 C126 . . . 123.37(12) ?
C122 C121 C126 . . . 119.87(16) ?
C121 C122 C123 . . . 119.8(2) ?
C121 C122 H122 . . . 121.1(13) ?
C123 C122 H122 . . . 119.0(13) ?
C122 C123 C124 . . . 120.08(18) ?
C122 C123 H123 . . . 117.0(16) ?
C124 C123 H123 . . . 122.6(16) ?
C123 C124 C125 . . . 120.4(2) ?
C123 C124 H124 . . . 121.9(18) ?
C125 C124 H124 . . . 117.4(18) ?
C124 C125 C126 . . . 120.2(3) ?
C124 C125 H125 . . . 120.9(16) ?
C126 C125 H125 . . . 118.8(16) ?
C121 C126 C125 . . . 119.51(19) ?
C121 C126 H126 . . . 118.8(17) ?
C125 C126 H126 . . . 121.2(16) ?
P1 C131 C132 . . . 119.83(11) ?
P1 C131 C136 . . . 120.77(12) ?
C132 C131 C136 . . . 118.69(13) ?
C131 C132 C133 . . . 120.76(15) ?
C131 C132 H132 . . . 117.1(12) ?
C133 C132 H132 . . . 122.2(12) ?
C132 C133 C134 . . . 120.42(18) ?
C132 C133 H133 . . . 121.7(11) ?
C134 C133 H133 . . . 117.5(11) ?
C133 C134 C135 . . . 119.34(16) ?
C133 C134 H134 . . . 116.1(12) ?
C135 C134 H134 . . . 124.5(11) ?
C134 C135 C136 . . . 120.95(17) ?
C134 C135 H135 . . . 123.1(17) ?
C136 C135 H135 . . . 115.9(17) ?
C131 C136 C135 . . . 119.82(17) ?
C131 C136 H136 . . . 120.4(11) ?
C135 C136 H136 . . . 119.8(11) ?
Ag P2 C211 . . . 111.75(5) ?
Ag P2 C221 . . . 115.89(4) ?
Ag P2 C231 . . . 115.68(5) ?
C211 P2 C221 . . . 105.49(7) ?
C211 P2 C231 . . . 103.40(6) ?
C221 P2 C231 . . . 103.32(6) ?
P2 C211 C212 . . . 118.46(11) ?
P2 C211 C216 . . . 122.52(9) ?
C212 C211 C216 . . . 119.02(13) ?
C211 C212 C213 . . . 120.31(14) ?
C211 C212 H212 . . . 115.4(12) ?
C213 C212 H212 . . . 124.2(12) ?
C212 C213 C214 . . . 120.20(13) ?
C212 C213 H213 . . . 116.1(13) ?
C214 C213 H213 . . . 123.7(13) ?
C213 C214 C215 . . . 119.93(14) ?
C213 C214 H214 . . . 120.6(11) ?
C215 C214 H214 . . . 119.4(12) ?
C214 C215 C216 . . . 120.13(14) ?
C214 C215 H215 . . . 119.7(13) ?
C216 C215 H215 . . . 120.1(13) ?
C211 C216 C215 . . . 120.41(12) ?
C211 C216 H216 . . . 122.7(13) ?
C215 C216 H216 . . . 116.8(13) ?
P2 C221 C222 . . . 118.06(13) ?
P2 C221 C226 . . . 122.60(11) ?
C222 C221 C226 . . . 119.19(15) ?
C221 C222 C223 . . . 120.29(16) ?
C221 C222 H222 . . . 117.8(14) ?
C223 C222 H222 . . . 121.9(14) ?
C222 C223 C224 . . . 119.73(15) ?
C222 C223 H223 . . . 116.0(15) ?
C224 C223 H223 . . . 124.3(15) ?
C223 C224 C225 . . . 120.3(2) ?
C223 C224 H224 . . . 120.8(18) ?
C225 C224 H224 . . . 118.8(18) ?
C224 C225 C226 . . . 120.26(19) ?
C224 C225 H225 . . . 122.6(17) ?
C226 C225 H225 . . . 117.2(17) ?
C221 C226 C225 . . . 120.26(15) ?
C221 C226 H226 . . . 117.3(17) ?
C225 C226 H226 . . . 122.4(17) ?
P2 C231 C232 . . . 117.78(10) ?
P2 C231 C236 . . . 123.06(12) ?
C232 C231 C236 . . . 119.04(12) ?
C231 C232 C233 . . . 120.62(15) ?
C231 C232 H232 . . . 117.9(14) ?
C233 C232 H232 . . . 121.5(14) ?
C232 C233 C234 . . . 119.96(17) ?
C232 C233 H233 . . . 119.5(11) ?
C234 C233 H233 . . . 120.6(11) ?
C233 C234 C235 . . . 119.71(13) ?
C233 C234 H234 . . . 119.9(14) ?
C235 C234 H234 . . . 120.4(14) ?
C234 C235 C236 . . . 120.50(14) ?
C234 C235 H235 . . . 120.2(14) ?
C236 C235 H235 . . . 119.3(14) ?
C231 C236 C235 . . . 120.17(16) ?
C231 C236 H236 . . . 121.4(10) ?
C235 C236 H236 . . . 118.4(10) ?
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
Ag O1 . . 2.4732(11) ?
Ag O2 . . 2.5496(12) ?
Ag P1 . . 2.4177(5) ?
Ag P2 . . 2.4339(4) ?
Br O1 . . 1.6628(10) ?
Br O2 . . 1.6576(11) ?
Br O3 . . 1.6329(15) ?
P1 C111 . . 1.8301(13) ?
P1 C121 . . 1.8173(16) ?
P1 C131 . . 1.8210(14) ?
C111 C112 . . 1.400(2) ?
C111 C116 . . 1.399(3) ?
C112 C113 . . 1.394(2) ?
C112 H112 . . .87(3) ?
C113 C114 . . 1.387(3) ?
C113 H113 . . 1.01(3) ?
C114 C115 . . 1.392(3) ?
C114 H114 . . .95(2) ?
C115 C116 . . 1.391(2) ?
C115 H115 . . .94(3) ?
C116 H116 . . .93(2) ?
C121 C122 . . 1.395(2) ?
C121 C126 . . 1.398(3) ?
C122 C123 . . 1.398(3) ?
C122 H122 . . .99(3) ?
C123 C124 . . 1.380(4) ?
C123 H123 . . 1.06(2) ?
C124 C125 . . 1.384(3) ?
C124 H124 . . .91(3) ?
C125 C126 . . 1.399(3) ?
C125 H125 . . .95(3) ?
C126 H126 . . .99(2) ?
C131 C132 . . 1.392(2) ?
C131 C136 . . 1.397(2) ?
C132 C133 . . 1.384(2) ?
C132 H132 . . 1.03(2) ?
C133 C134 . . 1.389(3) ?
C133 H133 . . 1.06(2) ?
C134 C135 . . 1.371(3) ?
C134 H134 . . 1.02(2) ?
C135 C136 . . 1.399(2) ?
C135 H135 . . .94(3) ?
C136 H136 . . .89(2) ?
P2 C211 . . 1.8230(14) ?
P2 C221 . . 1.8203(17) ?
P2 C231 . . 1.8266(12) ?
C211 C212 . . 1.3987(18) ?
C211 C216 . . 1.399(2) ?
C212 C213 . . 1.394(2) ?
C212 H212 . . .92(2) ?
C213 C214 . . 1.390(2) ?
C213 H213 . . .99(2) ?
C214 C215 . . 1.388(2) ?
C214 H214 . . 1.03(2) ?
C215 C216 . . 1.394(2) ?
C215 H215 . . .95(2) ?
C216 H216 . . 1.03(2) ?
C221 C222 . . 1.398(2) ?
C221 C226 . . 1.399(2) ?
C222 C223 . . 1.394(3) ?
C222 H222 . . .96(3) ?
C223 C224 . . 1.391(3) ?
C223 H223 . . 1.03(2) ?
C224 C225 . . 1.383(2) ?
C224 H224 . . .90(3) ?
C225 C226 . . 1.386(3) ?
C225 H225 . . .89(3) ?
C226 H226 . . .99(2) ?
C231 C232 . . 1.399(2) ?
C231 C236 . . 1.398(2) ?
C232 C233 . . 1.3896(19) ?
C232 H232 . . .93(2) ?
C233 C234 . . 1.395(2) ?
C233 H233 . . .96(3) ?
C234 C235 . . 1.387(3) ?
C234 H234 . . 1.001(18) ?
C235 C236 . . 1.3924(18) ?
C235 H235 . . .90(2) ?
C236 H236 . . .99(2) ?
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
? ? ? ? ? ? ? ? ? ?
