#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101400.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101400
loop_
_publ_author_name
'Wharf, I.'
'Simard, M. G.'
_publ_section_title
;
 Studies in aryltin chemistry. IX. Structures of
 tetra(<i>m</i>-methoxyphenyl)tin(IV) and
 tetra(<i>o</i>-methoxyphenyl)tin(IV)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              973
_journal_page_last               980
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C28 H28 O4 Sn1'
_chemical_formula_sum            'C28 H28 O4 Sn'
_chemical_formula_weight         547.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
;Cromer & Mann (1968) for non-H atoms and Stewart, Davidson,
& Simpson (1965) for H atoms
;
_cell_angle_alpha                77.72(3)
_cell_angle_beta                 78.52(5)
_cell_angle_gamma                81.70(4)
_cell_formula_units_Z            4
_cell_length_a                   9.145(6)
_cell_length_b                   16.562(5)
_cell_length_c                   18.010(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      48.0
_cell_measurement_theta_min      44.0
_cell_volume                     2597(2)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19394
_diffrn_reflns_theta_max         140.0
_diffrn_standards_decay_%        +-0.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    8.24
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   'gaussian integration (10 x 10 x 10)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          '0.38 (100,\=100)'
_exptl_crystal_size_mid          '0.19 (0\=10,011)'
_exptl_crystal_size_min          '0.11 (001,00\=1)'
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       1.136(18)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.64
_refine_ls_number_parameters     820
_refine_ls_number_reflns         6993
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.19
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          6993
_reflns_number_total             9862
_reflns_observed_criterion       I>=3\s(I)
_[local]_cod_data_source_file    bk1035.cif
_[local]_cod_data_source_block   bk1035b
_[local]_cod_chemical_formula_sum_orig 'C28 H28 O4 Sn1'
_cod_database_code               2101400
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
Sn(1) .74340(4) .72091(2) .79710(2)
Sn(2) .99341(4) .77425(2) .30005(2)
O(11) .9163(4) .5461(2) .8346(2)
O(12) .9227(4) .8654(2) .7133(2)
O(13) .5938(4) .8110(2) .9300(2)
O(14) .5056(4) .6737(2) .7148(2)
O(21) 1.1486(4) .6023(2) .3572(2)
O(22) 1.1769(4) .9072(2) .1942(2)
O(23) .8494(4) .8803(2) .4238(2)
O(24) .7555(4) .6970(2) .2410(2)
C(111) .9097(5) .6523(3) .7262(3)
C(112) .9673(5) .5718(3) .7566(3)
C(113) 1.0680(6) .5231(3) .7114(3)
C(114) 1.1138(6) .5558(3) .6345(3)
C(115) 1.0617(6) .6351(3) .6020(3)
C(116) .9596(6) .6826(3) .6482(3)
C(117) .9684(7) .4647(3) .8703(3)
C(121) .6721(6) .8409(3) .7327(3)
C(122) .7788(6) .8973(3) .7036(3)
C(123) .7369(7) .9789(3) .6682(3)
C(124) .5875(8) 1.0023(3) .6622(4)
C(125) .4830(7) .9491(4) .6901(4)
C(126) .5256(6) .8681(3) .7245(3)
C(127) 1.0321(8) .9189(4) .7012(4)
C(131) .8301(5) .7439(3) .8921(3)
C(132) .7394(6) .7895(3) .9434(3)
C(133) .7924(7) .8119(3) 1.0021(3)
C(134) .9392(8) .7870(4) 1.0103(4)
C(135) 1.0313(7) .7416(4) .9620(4)
C(136) .9788(6) .7204(3) .9026(4)
C(137) .4906(7) .8536(4) .9807(4)
C(141) .5516(5) .6529(3) .8416(3)
C(142) .4601(5) .6411(3) .7917(3)
C(143) .3342(6) .5976(3) .8195(3)
C(144) .3003(6) .5665(3) .8981(3)
C(145) .3869(6) .5765(3) .9478(3)
C(146) .5121(5) .6200(3) .9196(3)
C(147) .4021(8) .6832(5) .6640(4)
C(211) 1.1627(5) .6955(3) .2403(3)
C(212) 1.2117(5) .6177(3) .2802(3)
C(213) 1.3142(6) .5618(3) .2435(5)
C(214) 1.3704(6) .5854(3) .1655(3)
C(215) 1.3271(6) .6623(3) .1246(3)
C(216) 1.2234(5) .7169(3) .1620(3)
C(217) 1.1963(7) .5261(3) .4036(3)
C(221) .9273(5) .8797(3) .2161(3)
C(222) 1.0378(6) .9296(3) .1734(3)
C(223) 1.0063(7) .9971(3) .1166(3)
C(224) .8618(8) 1.0148(4) .1029(4)
C(225) .7496(7) .9683(4) .1442(4)
C(226) .7837(6) .8997(3) .2002(3)
C(227) 1.2965(7) .9535(4) .1534(4)
C(231) 1.0835(6) .8094(3) .3878(3)
C(232) .9920(6) .8558(3) .4388(3)
C(233) 1.0451(6) .8751(3) .4995(3)
C(234) 1.1920(7) .8482(3) .5088(3)
C(235) 1.2859(6) .8037(3) .4584(3)
C(236) 1.2318(6) .7836(3) .3987(3)
C(237) .7376(7) .9103(4) .4813(4)
C(241) .8062(5) .7073(3) .3597(3)
C(242) .7150(5) .6798(3) .3198(3)
C(243) .5920(6) .6362(3) .3587(3)
C(244) .5655(6) .6198(3) .4380(4)
C(245) .6560(7) .6452(3) .4789(3)
C(246) .7759(6) .6887(3) .4396(3)
C(247) .6587(8) .6782(4) .1954(4)
H(113) 1.105(5) .470(3) .733(2)
H(114) 1.183(5) .524(3) .603(2)
H(115) 1.093(5) .656(3) .548(2)
H(116) .923(5) .737(2) .626(2)
H(117A) .928(5) .456(3) .925(3)
H(117B) 1.081(5) .458(3) .867(3)
H(117C) .944(5) .422(3) .847(3)
H(123) .808(5) 1.016(3) .649(3)
H(124) .558(6) 1.059(3) .636(3)
H(125) .373(6) .968(3) .687(3)
H(126) .448(5) .828(3) .747(3)
H(127A) 1.126(6) .886(3) .714(3)
H(127B) 1.005(6) .960(3) .732(3)
H(127C) 1.054(6) .947(3) .648(3)
H(133) .726(5) .843(3) 1.037(3)
H(134) .977(5) .800(3) 1.052(3)
H(135) 1.132(6) .724(3) .968(3)
H(136) 1.043(5) .688(3) .868(3)
H(137A) .397(6) .862(3) .964(3)
H(226) .703(5) .869(2) .232(2)
H(227A) 1.388(6) .929(3) .176(3)
H(227B) 1.318(5) .950(3) .098(3)
H(227C) 1.276(6) 1.010(3) .157(3)
H(233) .979(5) .907(3) .535(2)
H(234) 1.231(5) .860(3) .551(3)
H(235) 1.384(5) .787(3) .464(3)
H(236) 1.295(5) .754(2) .363(2)
H(237A) .643(6) .925(3) .462(3)
H(237B) .726(6) .869(3) .527(3)
H(237C) .763(6) .960(3) .495(3)
H(243) .531(5) .615(3) .330(2)
H(244) .482(5) .592(3) .466(3)
H(245) .634(5) .634(3) .534(3)
H(246) .837(5) .709(2) .469(2)
H(247A) .705(6) .693(3) .140(3)
H(247B) .650(6) .618(3) .207(3)
H(247C) .558(6) .714(3) .205(3)
H(137B) .524(6) .906(3) .982(3)
H(137C) .481(6) .823(3) 1.033(3)
H(143) .272(5) .588(2) .786(2)
H(144) .214(5) .537(2) .918(2)
H(145) .361(5) .555(2) 1.001(2)
H(146) .573(4) .628(2) .953(2)
H(147A) .444(6) .708(3) .614(3)
H(147B) .314(6) .717(3) .681(3)
H(147C) .370(6) .629(3) .662(3)
H(213) 1.349(5) .508(2) .275(2)
H(214) 1.441(5) .548(3) .140(2)
H(215) 1.366(5) .679(2) .071(2)
H(216) 1.193(4) .770(2) .134(2)
H(217A) 1.145(5) .524(3) .457(3)
H(217B) 1.179(5) .480(3) .384(3)
H(217C) 1.306(5) .522(3) .404(3)
H(223) 1.080(5) 1.029(3) .088(3)
H(224) .838(5) 1.061(3) .064(3)
H(225) .646(5) .980(3) .133(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn(1) C(111) 2.140(5) yes
Sn(1) C(121) 2.160(5) yes
Sn(1) C(131) 2.146(5) yes
Sn(1) C(141) 2.148(5) yes
O(11) C(112) 1.383(6) yes
O(11) C(117) 1.422(6) yes
O(12) C(122) 1.376(7) yes
O(12) C(127) 1.385(7) yes
O(13) C(132) 1.382(6) yes
O(13) C(137) 1.400(7) yes
O(14) C(142) 1.377(6) yes
O(14) C(147) 1.413(7) yes
Sn(2) C(211) 2.146(4) yes
Sn(2) C(221) 2.154(4) yes
Sn(2) C(231) 2.137(4) yes
Sn(2) C(241) 2.151(5) yes
O(21) C(212) 1.376(6) yes
O(21) C(217) 1.420(6) yes
O(22) C(222) 1.375(6) yes
O(22) C(227) 1.417(7) yes
O(23) C(232) 1.372(6) yes
O(23) C(237) 1.420(7) yes
O(24) C(242) 1.371(6) yes
O(24) C(247) 1.426(7) yes
C(111) C(112) 1.400(6) no
C(111) C(116) 1.394(7) no
C(112) C(113) 1.389(7) no
C(113) C(114) 1.379(7) no
C(114) C(115) 1.377(8) no
C(115) C(116) 1.393(7) no
C(121) C(122) 1.396(7) no
C(121) C(126) 1.377(8) no
C(122) C(123) 1.401(7) no
C(123) C(124) 1.384(10) no
C(124) C(125) 1.343(9) no
C(125) C(126) 1.388(8) no
C(131) C(132) 1.387(7) no
C(131) C(136) 1.398(7) no
C(132) C(133) 1.384(7) no
C(133) C(134) 1.373(9) no
C(134) C(135) 1.355(10) no
C(135) C(136) 1.382(8) no
C(141) C(142) 1.402(6) no
C(141) C(146) 1.390(6) no
C(142) C(143) 1.398(7) no
C(143) C(144) 1.388(8) no
C(144) C(145) 1.357(8) no
C(145) C(146) 1.392(7) no
C(211) C(212) 1.395(6) no
C(211) C(216) 1.399(6) no
C(212) C(213) 1.392(7) no
C(213) C(214) 1.389(8) no
C(214) C(215) 1.375(7) no
C(215) C(216) 1.387(7) no
C(221) C(222) 1.399(7) no
C(221) C(226) 1.378(7) no
C(222) C(223) 1.385(7) no
C(223) C(224) 1.371(9) no
C(224) C(225) 1.371(9) no
C(225) C(226) 1.393(8) no
C(231) C(232) 1.394(6) no
C(231) C(236) 1.402(7) no
C(232) C(233) 1.391(7) no
C(233) C(234) 1.384(8) no
C(234) C(235) 1.377(8) no
C(235) C(236) 1.387(7) no
C(241) C(242) 1.380(7) no
C(241) C(246) 1.385(7) no
C(242) C(243) 1.408(7) no
C(243) C(244) 1.374(9) no
C(244) C(245) 1.372(9) no
C(245) C(246) 1.388(7) no
C(233) H(233) 0.97(4) no
C(234) H(234) 0.96(5) no
C(235) H(235) 0.92(5) no
C(236) H(236) 0.94(4) no
C(237) H(237A) 0.98(5) no
C(237) H(237B) 0.95(5) no
C(237) H(237C) 0.98(5) no
C(243) H(243) 0.97(4) no
C(244) H(244) 0.95(4) no
C(245) H(245) 0.95(5) no
C(246) H(246) 0.98(4) no
C(247) H(247A) 0.99(5) no
C(247) H(247B) 0.99(5) no
C(247) H(247C) 1.02(5) no
C(213) H(213) 0.99(4) no
C(214) H(214) 0.96(4) no
C(215) H(215) 0.95(4) no
C(216) H(216) 0.95(4) no
C(217) H(217A) 0.99(5) no
C(217) H(217B) 0.95(4) no
C(217) H(217C) 0.99(5) no
C(223) H(223) 0.92(4) no
C(224) H(224) 0.96(5) no
C(225) H(225) 0.99(5) no
C(226) H(226) 0.98(4) no
C(227) H(227A) 0.99(5) no
C(227) H(227B) 0.99(5) no
C(227) H(227C) 0.94(5) no
C(133) H(133) 0.96(4) no
C(134) H(134) 0.96(5) no
C(135) H(135) 0.95(5) no
C(136) H(136) 0.97(4) no
C(137) H(137A) 0.94(5) no
C(137) H(137B) 0.97(5) no
C(137) H(137C) 0.96(5) no
C(143) H(143) 0.95(4) no
C(144) H(144) 0.95(4) no
C(145) H(145) 0.95(4) no
C(146) H(146) 0.94(4) no
C(147) H(147A) 0.93(5) no
C(147) H(147B) 0.95(5) no
C(147) H(147C) 0.99(5) no
C(113) H(113) 0.93(4) no
C(114) H(114) 0.95(4) no
C(115) H(115) 0.96(4) no
C(116) H(116) 0.94(4) no
C(117) H(117A) 0.97(5) no
C(117) H(117B) 1.01(4) no
C(117) H(117C) 0.97(4) no
C(123) H(123) 0.93(4) no
C(124) H(124) 0.98(5) no
C(125) H(125) 1.02(5) no
C(126) H(126) 1.00(4) no
C(127) H(127A) 0.99(5) no
C(127) H(127B) 0.95(5) no
C(127) H(127C) 0.97(5) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
Sn(1) O(11) 3.100(3) yes
Sn(1) O(12) 3.051(4) yes
Sn(1) O(13) 3.075(4) yes
Sn(1) O(14) 3.131(4) yes
Sn(2) O(21) 3.059(3) yes
Sn(2) O(22) 3.051(4) yes
Sn(2) O(23) 3.101(3) yes
Sn(2) O(24) 3.131(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(111) Sn(1) C(121) 111.2(2) yes
C(111) Sn(1) C(131) 111.2(2) yes
C(111) Sn(1) C(141) 110.0(2) yes
C(121) Sn(1) C(131) 106.6(2) yes
C(121) Sn(1) C(141) 108.9(2) yes
C(131) Sn(1) C(141) 108.9(2) yes
C(112) O(11) C(117) 118.1(4) yes
C(122) O(12) C(127) 119.5(5) yes
C(132) O(13) C(137) 119.1(5) yes
C(142) O(14) C(147) 118.5(4) yes
C(211) Sn(2) C(221) 107.6(2) yes
C(211) Sn(2) C(231) 108.7(2) yes
C(211) Sn(2) C(241) 110.7(2) yes
C(221) Sn(2) C(231) 112.4(2) yes
C(221) Sn(2) C(241) 111.8(2) yes
C(231) Sn(2) C(241) 105.6(2) yes
C(212) O(21) C(217) 118.3(4) yes
C(222) O(22) C(227) 118.5(4) yes
C(232) O(23) C(237) 119.1(4) yes
C(242) O(24) C(247) 118.4(4) yes
Sn(1) C(111) C(112) 120.0(3) no
Sn(1) C(111) C(116) 122.8(3) no
Sn(1) C(121) C(122) 117.9(4) no
Sn(1) C(121) C(126) 124.1(4) no
Sn(1) C(131) C(132) 119.5(4) no
Sn(1) C(131) C(136) 123.4(4) no
Sn(1) C(141) C(142) 120.2(3) no
Sn(1) C(141) C(146) 122.2(3) no
Sn(2) C(211) C(212) 119.0(3) no
Sn(2) C(211) C(216) 123.3(3) no
Sn(2) C(221) C(222) 118.0(3) no
Sn(2) C(221) C(226) 124.0(3) no
Sn(2) C(231) C(232) 120.1(4) no
Sn(2) C(231) C(236) 121.9(3) no
Sn(2) C(241) C(242) 121.2(3) no
Sn(2) C(241) C(246) 120.7(4) no
O(11) C(112) C(111) 114.3(4) no
O(11) C(112) C(113) 123.8(4) no
O(12) C(122) C(121) 114.4(4) no
O(12) C(122) C(123) 124.9(5) no
O(13) C(132) C(131) 114.3(4) no
O(13) C(132) C(133) 123.6(5) no
O(14) C(142) C(141) 115.3(4) no
O(14) C(142) C(143) 123.6(4) no
O(21) C(212) C(211) 114.0(4) no
O(21) C(212) C(213) 124.3(4) no
O(22) C(222) C(221) 114.5(4) no
O(22) C(222) C(223) 123.6(4) no
O(23) C(232) C(231) 114.8(4) no
O(23) C(232) C(233) 123.9(4) no
O(24) C(242) C(241) 115.0(4) no
O(24) C(242) C(243) 123.7(4) no
C(112) C(111) C(116) 117.1(4) no
C(111) C(112) C(113) 121.9(4) no
C(112) C(113) C(114) 118.8(4) no
C(113) C(114) C(115) 121.6(4) no
C(114) C(115) C(116) 118.7(5) no
C(111) C(116) C(115) 121.9(5) no
C(122) C(121) C(126) 117.7(4) no
C(121) C(122) C(123) 120.7(5) no
C(122) C(123) C(124) 118.5(5) no
C(123) C(124) C(125) 121.7(5) no
C(124) C(125) C(126) 119.5(6) no
C(121) C(126) C(125) 121.8(5) no
C(132) C(131) C(136) 117.0(4) no
C(131) C(132) C(133) 122.1(5) no
C(132) C(133) C(134) 118.7(5) no
C(133) C(134) C(135) 121.1(5) no
C(134) C(135) C(136) 120.1(6) no
C(131) C(136) C(135) 121.0(5) no
C(142) C(141) C(146) 117.6(4) no
C(141) C(142) C(143) 121.1(4) no
C(142) C(143) C(144) 118.6(4) no
C(143) C(144) C(145) 121.7(5) no
C(144) C(145) C(146) 119.3(5) no
C(141) C(146) C(145) 121.7(4) no
C(212) C(211) C(216) 117.7(4) no
C(211) C(212) C(213) 121.7(4) no
C(212) C(213) C(214) 118.5(4) no
C(213) C(214) C(215) 121.4(4) no
C(214) C(215) C(216) 119.3(4) no
C(211) C(216) C(215) 121.4(4) no
C(222) C(221) C(226) 117.9(4) no
C(221) C(222) C(223) 121.9(5) no
C(222) C(223) C(224) 118.2(5) no
C(223) C(224) C(225) 121.8(5) no
C(224) C(225) C(226) 119.3(5) no
C(221) C(226) C(225) 120.9(5) no
C(232) C(231) C(236) 118.0(4) no
C(231) C(232) C(233) 121.3(5) no
C(232) C(233) C(234) 119.2(5) no
C(233) C(234) C(235) 120.8(5) no
C(234) C(235) C(236) 119.7(5) no
C(231) C(236) C(235) 120.9(5) no
C(242) C(241) C(246) 118.1(4) no
C(241) C(242) C(243) 121.3(5) no
C(242) C(243) C(244) 118.6(5) no
C(243) C(244) C(245) 121.2(5) no
C(244) C(245) C(246) 119.4(5) no
C(241) C(246) C(245) 121.4(5) no
C(112) C(113) H(113) 120(3) no
C(114) C(113) H(113) 121(3) no
C(113) C(114) H(114) 120(3) no
C(115) C(114) H(114) 118(3) no
C(114) C(115) H(115) 120(3) no
C(116) C(115) H(115) 120(3) no
C(111) C(116) H(116) 119(3) no
C(115) C(116) H(116) 119(3) no
O(11) C(117) H(117A) 109(3) no
O(11) C(117) H(117B) 112(2) no
O(11) C(117) H(117C) 112(3) no
C(132) C(133) H(133) 119(3) no
C(134) C(133) H(133) 121(3) no
C(133) C(134) H(134) 119(3) no
C(135) C(134) H(134) 118(3) no
C(134) C(135) H(135) 120(3) no
C(136) C(135) H(135) 119(3) no
C(131) C(136) H(136) 118(3) no
C(135) C(136) H(136) 120(3) no
O(13) C(137) H(137A) 108(3) no
O(13) C(137) H(137B) 110(3) no
O(13) C(137) H(137C) 111(3) no
C(142) C(143) H(143) 121(3) no
C(144) C(143) H(143) 119(3) no
C(143) C(144) H(144) 119(3) no
C(145) C(144) H(144) 118(3) no
C(144) C(145) H(145) 119(3) no
C(146) C(145) H(145) 120(3) no
C(141) C(146) H(146) 118(2) no
C(145) C(146) H(146) 121(2) no
O(14) C(147) H(147A) 110(3) no
O(14) C(147) H(147B) 110(3) no
O(14) C(147) H(147C) 111(3) no
C(212) C(213) H(213) 118(2) no
C(214) C(213) H(213) 123(2) no
C(213) C(214) H(214) 119(3) no
C(215) C(214) H(214) 119(3) no
C(214) C(215) H(215) 121(3) no
C(216) C(215) H(215) 119(3) no
C(211) C(216) H(216) 119(2) no
C(215) C(216) H(216) 120(2) no
O(21) C(217) H(217A) 109(3) no
O(21) C(217) H(217B) 111(3) no
O(21) C(217) H(217C) 110(3) no
C(222) C(223) H(223) 121(3) no
C(224) C(223) H(223) 120(3) no
C(223) C(224) H(224) 118(3) no
C(225) C(224) H(224) 119(3) no
C(224) C(225) H(225) 121(3) no
C(226) C(225) H(225) 119(3) no
C(221) C(226) H(226) 119(3) no
C(225) C(226) H(226) 119(3) no
O(22) C(227) H(227A) 107(3) no
O(22) C(227) H(227B) 111(3) no
O(22) C(227) H(227C) 111(3) no
C(232) C(233) H(233) 119(3) no
C(234) C(233) H(233) 120(3) no
C(233) C(234) H(234) 120(3) no
C(235) C(234) H(234) 118(3) no
C(234) C(235) H(235) 120(3) no
C(236) C(235) H(235) 119(3) no
C(231) C(236) H(236) 118(3) no
C(235) C(236) H(236) 120(3) no
O(23) C(237) H(237A) 108(3) no
O(23) C(237) H(237B) 110(3) no
O(23) C(237) H(237C) 112(3) no
C(242) C(243) H(243) 121(3) no
C(244) C(243) H(243) 120(3) no
C(243) C(244) H(244) 121(3) no
C(245) C(244) H(244) 117(3) no
C(244) C(245) H(245) 119(3) no
C(246) C(245) H(245) 120(3) no
C(241) C(246) H(246) 119(2) no
C(245) C(246) H(246) 120(2) no
O(24) C(247) H(247A) 108(3) no
O(24) C(247) H(247B) 110(3) no
O(24) C(247) H(247C) 108(3) no
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
_geom_torsion_publ_flag
C(117) O(11) C(112) C(111) 179.6(6) yes
C(127) O(12) C(122) C(121) -167.1(7) yes
C(137) O(13) C(132) C(131) 176.9(7) yes
C(147) O(14) C(142) C(141) -164.3(7) yes
C(217) O(21) C(212) C(211) -177.3(7) yes
C(227) O(22) C(222) C(221) 179.1(7) yes
C(237) O(23) C(232) C(231) 165.4(7) yes
C(247) O(24) C(242) C(241) -173.8(7) yes
C(117) O(11) C(112) C(113) -0.9(4) yes
C(127) O(12) C(122) C(123) 12.8(4) yes
C(137) O(13) C(132) C(133) -3.8(4) yes
C(147) O(14) C(142) C(143) 17.0(4) yes
C(217) O(21) C(212) C(213) 3.4(4) yes
C(227) O(22) C(222) C(223) -2.6(4) yes
C(237) O(23) C(232) C(233) -15.0(4) yes
C(247) O(24) C(242) C(243) 7.4(4) yes
_journal_paper_doi 10.1107/S0108768195003636