#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/53/4115382.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_4115382
loop_
_publ_author_name
'Shigeru Sasaki'
'Katsuhide Sutoh'
'Fumiki Murakami'
'Masaaki Yoshifuji'
_publ_contact_author_address
;
    Department of Chemistry, Graduate School of Science, Tohoku University,
 Aoba, Sendai 980-8578, Japan
;
_publ_contact_author_email       ' sasaki@mail.cc.tohoku.ac.jp '
_publ_contact_author_fax         ' 81-22-217-6562 '
_publ_contact_author_name        ' Shigeru Sasaki '
_publ_contact_author_phone       ' 81-22-217-6561 '
_publ_section_title
;
 Synthesis, Structure, and Redox Properties of the Extremely Crowded
 Triarylpnictogens: Tris(2,4,6-triisopropylphenyl)phosphine, Arsine,
 Stibine, and Bismuthine
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14830
_journal_page_last               14831
_journal_paper_doi               10.1021/ja027493n
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C45 H69 P '
_chemical_formula_sum            'C45 H69 P'
_chemical_formula_weight         641.01
_chemical_melting_point          438(1)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.96(2)
_cell_angle_beta                 91.82(1)
_cell_angle_gamma                96.24(2)
_cell_formula_units_Z            2
_cell_length_a                   11.492(2)
_cell_length_b                   18.212(7)
_cell_length_c                   10.496(2)
_cell_measurement_temperature    200.2
_cell_volume                     2140.8(10)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 0.010000
_diffrn_measured_fraction_theta_full 0.8544
_diffrn_measured_fraction_theta_max 0.8544
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7248
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.750
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       0.036(10)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.664
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7248
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.0075
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00810|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                6960
_reflns_number_total             7248
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja027493n-2_s2_2.cif
_cod_data_source_block           Tip3P/200K
_cod_original_cell_volume        2140.8(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C45 H69 P '
_cod_database_code               4115382
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
P(001) P 0.72573(5) 0.20310(3) 0.74526(5) 0.0313(2) Uani 1.00 d
C(1) C 0.8567(2) 0.2612(1) 0.7084(2) 0.0381(6) Uani 1.00 d
C(2) C 0.8319(3) 0.3136(1) 0.6291(3) 0.0479(7) Uani 1.00 d
C(3) C 0.9243(3) 0.3533(2) 0.5811(3) 0.0653(10) Uani 1.00 d
C(4) C 1.0413(3) 0.3431(2) 0.6041(3) 0.069(1) Uani 1.00 d
C(5) C 1.0632(3) 0.2922(2) 0.6793(3) 0.0605(9) Uani 1.00 d
C(6) C 0.9754(2) 0.2523(2) 0.7352(3) 0.0452(7) Uani 1.00 d
C(7) C 0.7072(3) 0.3265(2) 0.5934(3) 0.0546(8) Uani 1.00 d
C(8) C 0.6910(5) 0.4094(2) 0.6096(5) 0.103(2) Uani 1.00 d
C(9) C 0.6693(4) 0.2867(2) 0.4571(4) 0.079(1) Uani 1.00 d
C(10) C 1.1390(5) 0.3902(3) 0.5544(5) 0.121(2) Uani 1.00 d
C(11) C 1.1933(8) 0.4496(4) 0.6498(6) 0.192(3) Uani 1.00 d
C(12) C 1.1265(6) 0.3930(3) 0.4202(6) 0.128(2) Uani 1.00 d
C(13) C 1.0134(2) 0.2027(2) 0.8251(3) 0.0468(7) Uani 1.00 d
C(14) C 1.0591(3) 0.1312(2) 0.7500(4) 0.0657(10) Uani 1.00 d
C(15) C 1.1057(3) 0.2446(2) 0.9300(3) 0.0594(9) Uani 1.00 d
C(16) C 0.7596(2) 0.1094(1) 0.7665(2) 0.0322(5) Uani 1.00 d
C(17) C 0.7582(2) 0.0575(1) 0.6490(2) 0.0351(6) Uani 1.00 d
C(18) C 0.7581(2) -0.0184(1) 0.6511(2) 0.0430(7) Uani 1.00 d
C(19) C 0.7586(3) -0.0454(1) 0.7654(3) 0.0467(7) Uani 1.00 d
C(20) C 0.7619(2) 0.0057(1) 0.8805(2) 0.0441(7) Uani 1.00 d
C(21) C 0.7658(2) 0.0832(1) 0.8845(2) 0.0359(6) Uani 1.00 d
C(22) C 0.7557(2) 0.0807(1) 0.5169(2) 0.0392(6) Uani 1.00 d
C(23) C 0.8410(3) 0.0434(2) 0.4256(3) 0.0608(9) Uani 1.00 d
C(24) C 0.6324(3) 0.0647(2) 0.4532(3) 0.0505(8) Uani 1.00 d
C(25) C 0.7480(4) -0.1296(2) 0.7663(3) 0.0645(10) Uani 1.00 d
C(26) C 0.8328(4) -0.1684(2) 0.6764(5) 0.091(1) Uani 1.00 d
C(27) C 0.6228(4) -0.1653(2) 0.7300(4) 0.083(1) Uani 1.00 d
C(28) C 0.7814(2) 0.1337(1) 1.0174(2) 0.0426(7) Uani 1.00 d
C(29) C 0.8906(3) 0.1197(2) 1.0932(3) 0.0585(9) Uani 1.00 d
C(30) C 0.6743(3) 0.1263(2) 1.0961(2) 0.0569(9) Uani 1.00 d
C(31) C 0.6553(2) 0.2526(1) 0.8877(2) 0.0358(6) Uani 1.00 d
C(32) C 0.5329(2) 0.2310(1) 0.8854(2) 0.0414(6) Uani 1.00 d
C(33) C 0.4648(2) 0.2737(2) 0.9701(3) 0.0593(8) Uani 1.00 d
C(34) C 0.5103(3) 0.3382(2) 1.0543(3) 0.0659(9) Uani 1.00 d
C(35) C 0.6317(3) 0.3588(2) 1.0567(3) 0.0599(8) Uani 1.00 d
C(36) C 0.7050(2) 0.3156(1) 0.9793(3) 0.0437(7) Uani 1.00 d
C(37) C 0.4711(2) 0.1627(2) 0.7931(2) 0.0442(7) Uani 1.00 d
C(38) C 0.4080(3) 0.1870(2) 0.6807(3) 0.0582(8) Uani 1.00 d
C(39) C 0.3875(3) 0.1132(2) 0.8587(3) 0.0593(9) Uani 1.00 d
C(40) C 0.4295(4) 0.3856(3) 1.1377(4) 0.115(2) Uani 1.00 d
C(41) C 0.3555(5) 0.4240(3) 1.0622(6) 0.118(2) Uani 1.00 d
C(42) C 0.4709(5) 0.4144(4) 1.2672(4) 0.128(2) Uani 1.00 d
C(43) C 0.8360(2) 0.3392(2) 1.0034(3) 0.0502(7) Uani 1.00 d
C(44) C 0.8742(3) 0.3406(2) 1.1445(3) 0.0660(9) Uani 1.00 d
C(45) C 0.8747(4) 0.4144(2) 0.9652(4) 0.075(1) Uani 1.00 d
H(1) H 0.9075 0.3894 0.5302 0.0766 Uiso 1.00 calc
H(2) H 1.1427 0.2834 0.6949 0.0744 Uiso 1.00 calc
H(3) H 0.6560 0.3057 0.6513 0.0662 Uiso 1.00 calc
H(4) H 0.7150 0.4350 0.6960 0.1308 Uiso 1.00 calc
H(5) H 0.7397 0.4317 0.5507 0.1308 Uiso 1.00 calc
H(6) H 0.6122 0.4156 0.5913 0.1308 Uiso 1.00 calc
H(7) H 0.5899 0.2909 0.4379 0.0950 Uiso 1.00 calc
H(8) H 0.7172 0.3073 0.3969 0.0950 Uiso 1.00 calc
H(9) H 0.6796 0.2341 0.4475 0.0950 Uiso 1.00 calc
H(10) H 1.2000 0.3542 0.5480 0.1470 Uiso 1.00 calc
H(11) H 1.2234 0.4319 0.7224 0.2416 Uiso 1.00 calc
H(12) H 1.2562 0.4772 0.6150 0.2416 Uiso 1.00 calc
H(13) H 1.1364 0.4827 0.6781 0.2416 Uiso 1.00 calc
H(14) H 1.0574 0.4173 0.4047 0.1569 Uiso 1.00 calc
H(15) H 1.1918 0.4213 0.3909 0.1569 Uiso 1.00 calc
H(16) H 1.1152 0.3439 0.3635 0.1569 Uiso 1.00 calc
H(17) H 0.9467 0.1867 0.8680 0.0578 Uiso 1.00 calc
H(18) H 1.0759 0.0998 0.8098 0.0777 Uiso 1.00 calc
H(19) H 1.0025 0.1055 0.6862 0.0777 Uiso 1.00 calc
H(20) H 1.1297 0.1454 0.7110 0.0777 Uiso 1.00 calc
H(21) H 1.1216 0.2127 0.9889 0.0706 Uiso 1.00 calc
H(22) H 1.1759 0.2584 0.8904 0.0706 Uiso 1.00 calc
H(23) H 1.0771 0.2885 0.9759 0.0706 Uiso 1.00 calc
H(24) H 0.7579 -0.0526 0.5705 0.0515 Uiso 1.00 calc
H(25) H 0.7618 -0.0119 0.9602 0.0540 Uiso 1.00 calc
H(26) H 0.7779 0.1334 0.5310 0.0474 Uiso 1.00 calc
H(27) H 0.8185 -0.0104 0.4065 0.0742 Uiso 1.00 calc
H(28) H 0.8410 0.0615 0.3476 0.0742 Uiso 1.00 calc
H(29) H 0.9180 0.0524 0.4665 0.0742 Uiso 1.00 calc
H(30) H 0.5795 0.0888 0.5108 0.0609 Uiso 1.00 calc
H(31) H 0.6311 0.0834 0.3750 0.0609 Uiso 1.00 calc
H(32) H 0.6090 0.0119 0.4351 0.0609 Uiso 1.00 calc
H(33) H 0.7675 -0.1351 0.8528 0.0780 Uiso 1.00 calc
H(34) H 0.8269 -0.2205 0.6798 0.1102 Uiso 1.00 calc
H(35) H 0.8184 -0.1622 0.5907 0.1102 Uiso 1.00 calc
H(36) H 0.9123 -0.1466 0.7050 0.1102 Uiso 1.00 calc
H(37) H 0.5716 -0.1416 0.7912 0.0976 Uiso 1.00 calc
H(38) H 0.6003 -0.1586 0.6459 0.0976 Uiso 1.00 calc
H(39) H 0.6169 -0.2174 0.7324 0.0976 Uiso 1.00 calc
H(40) H 0.7929 0.1845 1.0057 0.0516 Uiso 1.00 calc
H(41) H 0.8801 0.0703 1.1113 0.0715 Uiso 1.00 calc
H(42) H 0.9573 0.1247 1.0427 0.0715 Uiso 1.00 calc
H(43) H 0.9028 0.1554 1.1728 0.0715 Uiso 1.00 calc
H(44) H 0.6850 0.1615 1.1760 0.0683 Uiso 1.00 calc
H(45) H 0.6073 0.1348 1.0486 0.0683 Uiso 1.00 calc
H(46) H 0.6628 0.0765 1.1143 0.0683 Uiso 1.00 calc
H(47) H 0.3830 0.2578 0.9692 0.0704 Uiso 1.00 calc
H(48) H 0.6656 0.4036 1.1129 0.0720 Uiso 1.00 calc
H(49) H 0.5292 0.1331 0.7575 0.0519 Uiso 1.00 calc
H(50) H 0.3511 0.2192 0.7139 0.0706 Uiso 1.00 calc
H(51) H 0.4626 0.2131 0.6349 0.0706 Uiso 1.00 calc
H(52) H 0.3690 0.1437 0.6237 0.0706 Uiso 1.00 calc
H(53) H 0.3247 0.1402 0.8918 0.0710 Uiso 1.00 calc
H(54) H 0.3559 0.0694 0.7974 0.0710 Uiso 1.00 calc
H(55) H 0.4277 0.0984 0.9284 0.0710 Uiso 1.00 calc
H(56) H 0.3735 0.3459 1.1534 0.1314 Uiso 1.00 calc
H(57) H 0.3056 0.4513 1.1195 0.1434 Uiso 1.00 calc
H(58) H 0.4026 0.4568 1.0212 0.1434 Uiso 1.00 calc
H(59) H 0.3081 0.3873 0.9990 0.1434 Uiso 1.00 calc
H(60) H 0.4913 0.3767 1.3120 0.1473 Uiso 1.00 calc
H(61) H 0.5456 0.4488 1.2673 0.1473 Uiso 1.00 calc
H(62) H 0.4192 0.4442 1.3152 0.1473 Uiso 1.00 calc
H(63) H 0.8747 0.3019 0.9500 0.0593 Uiso 1.00 calc
H(64) H 0.8505 0.2929 1.1666 0.0786 Uiso 1.00 calc
H(65) H 0.9582 0.3501 1.1553 0.0786 Uiso 1.00 calc
H(66) H 0.8412 0.3787 1.2006 0.0786 Uiso 1.00 calc
H(67) H 0.9581 0.4242 0.9766 0.0909 Uiso 1.00 calc
H(68) H 0.8508 0.4124 0.8783 0.0909 Uiso 1.00 calc
H(69) H 0.8408 0.4529 1.0209 0.0909 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) P(001) C(16) 111.6(1) 1_555 1_555 yes
C(1) P(001) C(31) 110.9(1) 1_555 1_555 yes
C(16) P(001) C(31) 111.93(10) 1_555 1_555 yes
P(001) C(1) C(2) 113.7(2) 1_555 1_555 yes
P(001) C(1) C(6) 127.3(2) 1_555 1_555 yes
C(2) C(1) C(6) 118.5(2) 1_555 1_555 yes
C(1) C(2) C(3) 118.8(3) 1_555 1_555 yes
C(1) C(2) C(7) 122.5(2) 1_555 1_555 yes
C(3) C(2) C(7) 118.8(3) 1_555 1_555 yes
C(2) C(3) C(4) 122.9(3) 1_555 1_555 yes
C(3) C(4) C(5) 117.5(3) 1_555 1_555 yes
C(3) C(4) C(10) 120.8(4) 1_555 1_555 yes
C(5) C(4) C(10) 121.7(4) 1_555 1_555 yes
C(4) C(5) C(6) 123.0(3) 1_555 1_555 yes
C(1) C(6) C(5) 119.3(3) 1_555 1_555 yes
C(1) C(6) C(13) 123.5(2) 1_555 1_555 yes
C(5) C(6) C(13) 117.2(2) 1_555 1_555 yes
C(2) C(7) C(8) 113.0(3) 1_555 1_555 yes
C(2) C(7) C(9) 111.2(3) 1_555 1_555 yes
C(8) C(7) C(9) 109.7(3) 1_555 1_555 yes
C(4) C(10) C(11) 113.4(4) 1_555 1_555 yes
C(4) C(10) C(12) 115.0(4) 1_555 1_555 yes
C(11) C(10) C(12) 124.1(5) 1_555 1_555 yes
C(6) C(13) C(14) 111.9(3) 1_555 1_555 yes
C(6) C(13) C(15) 112.5(2) 1_555 1_555 yes
C(14) C(13) C(15) 109.8(2) 1_555 1_555 yes
P(001) C(16) C(17) 113.3(2) 1_555 1_555 yes
P(001) C(16) C(21) 126.8(2) 1_555 1_555 yes
C(17) C(16) C(21) 119.0(2) 1_555 1_555 yes
C(16) C(17) C(18) 119.4(2) 1_555 1_555 yes
C(16) C(17) C(22) 122.8(2) 1_555 1_555 yes
C(18) C(17) C(22) 117.8(2) 1_555 1_555 yes
C(17) C(18) C(19) 122.3(2) 1_555 1_555 yes
C(18) C(19) C(20) 118.1(2) 1_555 1_555 yes
C(18) C(19) C(25) 121.9(2) 1_555 1_555 yes
C(20) C(19) C(25) 120.0(2) 1_555 1_555 yes
C(19) C(20) C(21) 122.2(2) 1_555 1_555 yes
C(16) C(21) C(20) 118.9(2) 1_555 1_555 yes
C(16) C(21) C(28) 124.4(2) 1_555 1_555 yes
C(20) C(21) C(28) 116.7(2) 1_555 1_555 yes
C(17) C(22) C(23) 113.1(2) 1_555 1_555 yes
C(17) C(22) C(24) 110.8(2) 1_555 1_555 yes
C(23) C(22) C(24) 109.9(2) 1_555 1_555 yes
C(19) C(25) C(26) 111.1(3) 1_555 1_555 yes
C(19) C(25) C(27) 110.4(3) 1_555 1_555 yes
C(26) C(25) C(27) 111.0(3) 1_555 1_555 yes
C(21) C(28) C(29) 111.5(2) 1_555 1_555 yes
C(21) C(28) C(30) 112.5(2) 1_555 1_555 yes
C(29) C(28) C(30) 110.5(2) 1_555 1_555 yes
P(001) C(31) C(32) 113.2(2) 1_555 1_555 yes
P(001) C(31) C(36) 126.9(2) 1_555 1_555 yes
C(32) C(31) C(36) 118.8(2) 1_555 1_555 yes
C(31) C(32) C(33) 119.5(2) 1_555 1_555 yes
C(31) C(32) C(37) 122.9(2) 1_555 1_555 yes
C(33) C(32) C(37) 117.5(2) 1_555 1_555 yes
C(32) C(33) C(34) 122.7(3) 1_555 1_555 yes
C(33) C(34) C(35) 117.3(2) 1_555 1_555 yes
C(33) C(34) C(40) 120.0(3) 1_555 1_555 yes
C(35) C(34) C(40) 122.6(3) 1_555 1_555 yes
C(34) C(35) C(36) 122.3(3) 1_555 1_555 yes
C(31) C(36) C(35) 119.1(2) 1_555 1_555 yes
C(31) C(36) C(43) 124.2(2) 1_555 1_555 yes
C(35) C(36) C(43) 116.7(2) 1_555 1_555 yes
C(32) C(37) C(38) 110.1(2) 1_555 1_555 yes
C(32) C(37) C(39) 113.6(2) 1_555 1_555 yes
C(38) C(37) C(39) 110.8(2) 1_555 1_555 yes
C(34) C(40) C(41) 112.9(4) 1_555 1_555 yes
C(34) C(40) C(42) 115.6(3) 1_555 1_555 yes
C(41) C(40) C(42) 124.1(4) 1_555 1_555 yes
C(36) C(43) C(44) 110.9(2) 1_555 1_555 yes
C(36) C(43) C(45) 112.7(3) 1_555 1_555 yes
C(44) C(43) C(45) 110.9(3) 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P(001) C(1) 1.839(2) yes
P(001) C(16) 1.844(2) yes
P(001) C(31) 1.851(2) yes
C(1) C(2) 1.425(4) yes
C(1) C(6) 1.416(4) yes
C(2) C(3) 1.382(4) yes
C(2) C(7) 1.524(4) yes
C(3) C(4) 1.398(5) yes
C(4) C(5) 1.363(5) yes
C(4) C(10) 1.506(5) yes
C(5) C(6) 1.390(4) yes
C(6) C(13) 1.510(4) yes
C(7) C(8) 1.520(5) yes
C(7) C(9) 1.502(5) yes
C(10) C(11) 1.401(7) yes
C(10) C(12) 1.422(8) yes
C(13) C(14) 1.542(4) yes
C(13) C(15) 1.533(4) yes
C(16) C(17) 1.403(3) yes
C(16) C(21) 1.411(3) yes
C(17) C(18) 1.388(3) yes
C(17) C(22) 1.523(3) yes
C(18) C(19) 1.381(3) yes
C(19) C(20) 1.374(4) yes
C(19) C(25) 1.526(4) yes
C(20) C(21) 1.400(3) yes
C(21) C(28) 1.511(3) yes
C(22) C(23) 1.516(4) yes
C(22) C(24) 1.522(4) yes
C(25) C(26) 1.515(6) yes
C(25) C(27) 1.518(6) yes
C(28) C(29) 1.535(4) yes
C(28) C(30) 1.512(4) yes
C(31) C(32) 1.417(3) yes
C(31) C(36) 1.403(3) yes
C(32) C(33) 1.385(3) yes
C(32) C(37) 1.516(4) yes
C(33) C(34) 1.370(4) yes
C(34) C(35) 1.403(5) yes
C(34) C(40) 1.520(4) yes
C(35) C(36) 1.391(4) yes
C(36) C(43) 1.520(4) yes
C(37) C(38) 1.527(4) yes
C(37) C(39) 1.515(4) yes
C(40) C(41) 1.462(7) yes
C(40) C(42) 1.408(6) yes
C(43) C(44) 1.526(4) yes
C(43) C(45) 1.524(4) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P(001) C(1) C(2) C(3) -171.7(2) 1_555 1_555 1_555 1_555 yes
P(001) C(1) C(2) C(7) 7.3(3) 1_555 1_555 1_555 1_555 yes
P(001) C(1) C(6) C(5) 168.0(2) 1_555 1_555 1_555 1_555 yes
P(001) C(1) C(6) C(13) -13.6(4) 1_555 1_555 1_555 1_555 yes
P(001) C(16) C(17) C(18) -166.8(2) 1_555 1_555 1_555 1_555 yes
P(001) C(16) C(17) C(22) 12.7(3) 1_555 1_555 1_555 1_555 yes
P(001) C(16) C(21) C(20) 163.3(2) 1_555 1_555 1_555 1_555 yes
P(001) C(16) C(21) C(28) -19.3(3) 1_555 1_555 1_555 1_555 yes
P(001) C(31) C(32) C(33) -166.7(2) 1_555 1_555 1_555 1_555 yes
P(001) C(31) C(32) C(37) 13.0(3) 1_555 1_555 1_555 1_555 yes
P(001) C(31) C(36) C(35) 161.4(2) 1_555 1_555 1_555 1_555 yes
P(001) C(31) C(36) C(43) -20.6(4) 1_555 1_555 1_555 1_555 yes
C(1) P(001) C(16) C(17) -84.2(2) 1_555 1_555 1_555 1_555 yes
C(1) P(001) C(16) C(21) 107.4(2) 1_555 1_555 1_555 1_555 yes
C(1) P(001) C(31) C(32) 151.8(2) 1_555 1_555 1_555 1_555 yes
C(1) P(001) C(31) C(36) -16.0(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 1.7(5) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(7) C(8) 134.0(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(7) C(9) -102.0(3) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(4) 3.4(5) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(13) C(14) 108.4(3) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(13) C(15) -127.4(3) 1_555 1_555 1_555 1_555 yes
C(2) C(1) P(001) C(16) 149.6(2) 1_555 1_555 1_555 1_555 yes
C(2) C(1) P(001) C(31) -84.9(2) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(5) -2.7(4) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(13) 175.7(2) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) -1.2(5) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(10) -177.3(4) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(6) 0.3(4) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(7) C(8) -47.0(4) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(7) C(9) 77.0(4) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) -1.5(5) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(10) C(11) 100.2(7) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(10) C(12) -51.0(8) 1_555 1_555 1_555 1_555 yes
C(4) C(3) C(2) C(7) -177.3(3) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(13) -175.1(3) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(10) C(11) -75.8(8) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(10) C(12) 133.0(6) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(13) C(14) -73.2(3) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(13) C(15) 51.1(3) 1_555 1_555 1_555 1_555 yes
C(6) C(1) P(001) C(16) -21.6(3) 1_555 1_555 1_555 1_555 yes
C(6) C(1) P(001) C(31) 104.0(2) 1_555 1_555 1_555 1_555 yes
C(6) C(1) C(2) C(7) 179.3(2) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(4) C(10) 174.7(4) 1_555 1_555 1_555 1_555 yes
C(16) P(001) C(31) C(32) -82.9(2) 1_555 1_555 1_555 1_555 yes
C(16) P(001) C(31) C(36) 109.3(2) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(19) 0.5(4) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(22) C(23) 135.0(3) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(22) C(24) -101.1(3) 1_555 1_555 1_555 1_555 yes
C(16) C(21) C(20) C(19) 3.6(4) 1_555 1_555 1_555 1_555 yes
C(16) C(21) C(28) C(29) -122.5(3) 1_555 1_555 1_555 1_555 yes
C(16) C(21) C(28) C(30) 112.7(3) 1_555 1_555 1_555 1_555 yes
C(17) C(16) P(001) C(31) 150.8(2) 1_555 1_555 1_555 1_555 yes
C(17) C(16) C(21) C(20) -4.5(3) 1_555 1_555 1_555 1_555 yes
C(17) C(16) C(21) C(28) 172.9(2) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(19) C(20) -1.5(4) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(19) C(25) 174.7(3) 1_555 1_555 1_555 1_555 yes
C(18) C(17) C(16) C(21) 2.5(3) 1_555 1_555 1_555 1_555 yes
C(18) C(17) C(22) C(23) -45.5(3) 1_555 1_555 1_555 1_555 yes
C(18) C(17) C(22) C(24) 78.4(3) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(20) C(21) -0.6(4) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(25) C(26) 48.9(4) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(25) C(27) -74.7(4) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(17) C(22) -179.0(2) 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(21) C(28) -174.0(3) 1_555 1_555 1_555 1_555 yes
C(20) C(19) C(25) C(26) -135.0(3) 1_555 1_555 1_555 1_555 yes
C(20) C(19) C(25) C(27) 101.4(3) 1_555 1_555 1_555 1_555 yes
C(20) C(21) C(28) C(29) 54.9(3) 1_555 1_555 1_555 1_555 yes
C(20) C(21) C(28) C(30) -69.8(3) 1_555 1_555 1_555 1_555 yes
C(21) C(16) P(001) C(31) -17.5(2) 1_555 1_555 1_555 1_555 yes
C(21) C(16) C(17) C(22) -178.0(2) 1_555 1_555 1_555 1_555 yes
C(21) C(20) C(19) C(25) -176.8(3) 1_555 1_555 1_555 1_555 yes
C(31) C(32) C(33) C(34) 2.2(5) 1_555 1_555 1_555 1_555 yes
C(31) C(32) C(37) C(38) -102.4(3) 1_555 1_555 1_555 1_555 yes
C(31) C(32) C(37) C(39) 132.7(3) 1_555 1_555 1_555 1_555 yes
C(31) C(36) C(35) C(34) 5.4(5) 1_555 1_555 1_555 1_555 yes
C(31) C(36) C(43) C(44) -120.9(3) 1_555 1_555 1_555 1_555 yes
C(31) C(36) C(43) C(45) 114.1(3) 1_555 1_555 1_555 1_555 yes
C(32) C(31) C(36) C(35) -5.8(4) 1_555 1_555 1_555 1_555 yes
C(32) C(31) C(36) C(43) 172.2(3) 1_555 1_555 1_555 1_555 yes
C(32) C(33) C(34) C(35) -2.7(5) 1_555 1_555 1_555 1_555 yes
C(32) C(33) C(34) C(40) 175.5(4) 1_555 1_555 1_555 1_555 yes
C(33) C(32) C(31) C(36) 2.1(4) 1_555 1_555 1_555 1_555 yes
C(33) C(32) C(37) C(38) 77.3(3) 1_555 1_555 1_555 1_555 yes
C(33) C(32) C(37) C(39) -47.6(4) 1_555 1_555 1_555 1_555 yes
C(33) C(34) C(35) C(36) -1.1(5) 1_555 1_555 1_555 1_555 yes
C(33) C(34) C(40) C(41) -69.9(6) 1_555 1_555 1_555 1_555 yes
C(33) C(34) C(40) C(42) 138.7(6) 1_555 1_555 1_555 1_555 yes
C(34) C(33) C(32) C(37) -177.5(3) 1_555 1_555 1_555 1_555 yes
C(34) C(35) C(36) C(43) -172.8(3) 1_555 1_555 1_555 1_555 yes
C(35) C(34) C(40) C(41) 108.2(5) 1_555 1_555 1_555 1_555 yes
C(35) C(34) C(40) C(42) -43.1(8) 1_555 1_555 1_555 1_555 yes
C(35) C(36) C(43) C(44) 57.1(3) 1_555 1_555 1_555 1_555 yes
C(35) C(36) C(43) C(45) -67.9(4) 1_555 1_555 1_555 1_555 yes
C(36) C(31) C(32) C(37) -178.2(2) 1_555 1_555 1_555 1_555 yes
C(36) C(35) C(34) C(40) -179.3(4) 1_555 1_555 1_555 1_555 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 25936465
