#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/16/7111630.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7111630
loop_
_publ_author_name
'Suzuki, Takanori'
'Wada, Kazuhisa'
'Ishigaki, Yusuke'
'Yoshimoto, Yasuyo'
'Ohta, Eisuke'
'Kawai, Hidetoshi'
'Fujiwara, Kenshu'
_publ_section_title
;
 Drastic change in racemization barrier upon redox reactions: novel
 chiral-memory units based on dynamic redox systems
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              4100
_journal_page_last               4102
_journal_paper_doi               10.1039/c0cc00026d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C44 H38 O5 '
_chemical_formula_sum            'C44 H38 O5'
_chemical_formula_weight         646.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000(9)
_cell_angle_beta                 94.0081(9)
_cell_angle_gamma                90.0000(9)
_cell_formula_units_Z            4
_cell_length_a                   12.331(2)
_cell_length_b                   20.121(4)
_cell_length_c                   13.178(2)
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3261.6(10)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 3.5488
_diffrn_measured_fraction_theta_max 3.5488
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27000
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.669
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7269
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                4304
_reflns_number_total             7479
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c0cc00026dsup1.cif
_cod_data_source_block           081203r
_cod_original_formula_sum        'C44 H38 O5 '
_cod_database_code               7111630
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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
O(1) O 0.55149(9) 0.04019(6) 0.36995(8) 0.0308(3) Uani 1.00 d
O(2) O 1.01110(9) 0.34919(6) 0.65862(8) 0.0268(3) Uani 1.00 d
O(3) O 0.77061(9) -0.02968(5) 0.99067(8) 0.0262(3) Uani 1.00 d
O(4) O 0.10393(9) 0.16024(6) 0.83145(9) 0.0292(3) Uani 1.00 d
O(5) O 0.5148(1) 0.47994(6) 0.85789(10) 0.0445(4) Uani 1.00 d
C(1) C 0.5147(1) 0.33533(7) 0.7547(1) 0.0201(4) Uani 1.00 d
C(2) C 0.5195(1) 0.28771(7) 0.6775(1) 0.0187(4) Uani 1.00 d
C(3) C 0.4619(1) 0.29976(8) 0.5847(1) 0.0236(4) Uani 1.00 d
C(4) C 0.3966(1) 0.35577(8) 0.5704(1) 0.0265(4) Uani 1.00 d
C(5) C 0.3866(1) 0.40002(8) 0.6487(1) 0.0266(4) Uani 1.00 d
C(6) C 0.4452(1) 0.39034(8) 0.7420(1) 0.0241(4) Uani 1.00 d
C(7) C 0.5788(1) 0.32430(7) 0.8523(1) 0.0197(4) Uani 1.00 d
C(8) C 0.5984(1) 0.25894(7) 0.8857(1) 0.0182(4) Uani 1.00 d
C(9) C 0.6499(1) 0.24915(8) 0.9821(1) 0.0212(4) Uani 1.00 d
C(10) C 0.6840(1) 0.30277(8) 1.0426(1) 0.0256(4) Uani 1.00 d
C(11) C 0.6708(1) 0.36674(8) 1.0068(1) 0.0272(5) Uani 1.00 d
C(12) C 0.6192(1) 0.37843(8) 0.9112(1) 0.0248(4) Uani 1.00 d
C(13) C 0.5953(1) 0.22714(7) 0.7006(1) 0.0181(4) Uani 1.00 d
C(14) C 0.5812(1) 0.17403(7) 0.6152(1) 0.0191(4) Uani 1.00 d
C(15) C 0.4791(1) 0.15229(8) 0.5763(1) 0.0222(4) Uani 1.00 d
C(16) C 0.4651(1) 0.10749(8) 0.4962(1) 0.0239(4) Uani 1.00 d
C(17) C 0.5548(1) 0.08246(8) 0.4515(1) 0.0233(4) Uani 1.00 d
C(18) C 0.6579(1) 0.10253(8) 0.4893(1) 0.0233(4) Uani 1.00 d
C(19) C 0.6702(1) 0.14751(8) 0.5685(1) 0.0211(4) Uani 1.00 d
C(20) C 0.4462(2) 0.02569(8) 0.3215(1) 0.0332(5) Uani 1.00 d
C(21) C 0.7119(1) 0.25730(7) 0.6992(1) 0.0187(4) Uani 1.00 d
C(22) C 0.7983(1) 0.24973(8) 0.7721(1) 0.0197(4) Uani 1.00 d
C(23) C 0.8998(1) 0.27855(8) 0.7613(1) 0.0209(4) Uani 1.00 d
C(24) C 0.9163(1) 0.31724(7) 0.6769(1) 0.0202(4) Uani 1.00 d
C(25) C 0.8312(1) 0.32607(8) 0.6032(1) 0.0220(4) Uani 1.00 d
C(26) C 0.7324(1) 0.29625(8) 0.6146(1) 0.0211(4) Uani 1.00 d
C(27) C 1.1059(1) 0.32983(9) 0.7193(1) 0.0288(5) Uani 1.00 d
C(28) C 0.5641(1) 0.20134(7) 0.8122(1) 0.0174(4) Uani 1.00 d
C(29) C 0.6193(1) 0.13590(7) 0.8494(1) 0.0174(4) Uani 1.00 d
C(30) C 0.7081(1) 0.10660(7) 0.8084(1) 0.0182(4) Uani 1.00 d
C(31) C 0.7592(1) 0.05037(7) 0.8514(1) 0.0193(4) Uani 1.00 d
C(32) C 0.7223(1) 0.02248(7) 0.9385(1) 0.0195(4) Uani 1.00 d
C(33) C 0.6310(1) 0.04937(8) 0.9793(1) 0.0215(4) Uani 1.00 d
C(34) C 0.5809(1) 0.10442(8) 0.9352(1) 0.0210(4) Uani 1.00 d
C(35) C 0.8699(1) -0.05341(8) 0.9550(1) 0.0292(5) Uani 1.00 d
C(36) C 0.4390(1) 0.19032(7) 0.8151(1) 0.0175(4) Uani 1.00 d
C(37) C 0.3910(1) 0.13080(7) 0.7807(1) 0.0211(4) Uani 1.00 d
C(38) C 0.2803(1) 0.11821(8) 0.7842(1) 0.0225(4) Uani 1.00 d
C(39) C 0.2143(1) 0.16596(8) 0.8242(1) 0.0214(4) Uani 1.00 d
C(40) C 0.2602(1) 0.22467(8) 0.8620(1) 0.0213(4) Uani 1.00 d
C(41) C 0.3706(1) 0.23601(7) 0.8579(1) 0.0197(4) Uani 1.00 d
C(42) C 0.0500(1) 0.10630(9) 0.7788(1) 0.0363(5) Uani 1.00 d
C(43) C 0.4275(2) 0.43576(9) 0.8307(1) 0.0363(5) Uani 1.00 d
C(44) C 0.6175(2) 0.44745(9) 0.8667(1) 0.0358(5) Uani 1.00 d
H(1) H 0.4675 0.2682 0.5300 0.0293 Uiso 1.00 calc
H(2) H 0.3588 0.3645 0.5050 0.0335 Uiso 1.00 calc
H(3) H 0.3383 0.4377 0.6395 0.0328 Uiso 1.00 calc
H(4) H 0.6619 0.2044 1.0068 0.0266 Uiso 1.00 calc
H(5) H 0.7176 0.2945 1.1099 0.0315 Uiso 1.00 calc
H(6) H 0.6963 0.4039 1.0489 0.0337 Uiso 1.00 calc
H(7) H 0.4163 0.1698 0.6062 0.0270 Uiso 1.00 calc
H(8) H 0.3933 0.0935 0.4723 0.0306 Uiso 1.00 calc
H(9) H 0.7215 0.0847 0.4591 0.0288 Uiso 1.00 calc
H(10) H 0.7426 0.1615 0.5931 0.0265 Uiso 1.00 calc
H(11) H 0.4112 0.0652 0.2960 0.0429 Uiso 1.00 calc
H(12) H 0.4523 -0.0043 0.2651 0.0429 Uiso 1.00 calc
H(13) H 0.4004 0.0049 0.3681 0.0429 Uiso 1.00 calc
H(14) H 0.7879 0.2234 0.8324 0.0244 Uiso 1.00 calc
H(15) H 0.9591 0.2717 0.8124 0.0263 Uiso 1.00 calc
H(16) H 0.8412 0.3527 0.5436 0.0268 Uiso 1.00 calc
H(17) H 0.6749 0.3020 0.5616 0.0256 Uiso 1.00 calc
H(18) H 1.1198 0.2835 0.7076 0.0364 Uiso 1.00 calc
H(19) H 1.1667 0.3547 0.6999 0.0364 Uiso 1.00 calc
H(20) H 1.0960 0.3364 0.7887 0.0364 Uiso 1.00 calc
H(21) H 0.7349 0.1259 0.7484 0.0219 Uiso 1.00 calc
H(22) H 0.8211 0.0315 0.8213 0.0248 Uiso 1.00 calc
H(23) H 0.6029 0.0294 1.0387 0.0266 Uiso 1.00 calc
H(24) H 0.5176 0.1222 0.9637 0.0258 Uiso 1.00 calc
H(25) H 0.8958 -0.0901 0.9960 0.0374 Uiso 1.00 calc
H(26) H 0.8580 -0.0680 0.8865 0.0374 Uiso 1.00 calc
H(27) H 0.9229 -0.0193 0.9589 0.0374 Uiso 1.00 calc
H(28) H 0.4373 0.0972 0.7536 0.0258 Uiso 1.00 calc
H(29) H 0.2502 0.0765 0.7598 0.0284 Uiso 1.00 calc
H(30) H 0.2167 0.2578 0.8923 0.0271 Uiso 1.00 calc
H(31) H 0.4013 0.2768 0.8859 0.0233 Uiso 1.00 calc
H(32) H -0.0264 0.1068 0.7867 0.0457 Uiso 1.00 calc
H(33) H 0.0589 0.1095 0.7057 0.0457 Uiso 1.00 calc
H(34) H 0.0787 0.0645 0.8009 0.0457 Uiso 1.00 calc
H(35) H 0.4146 0.4085 0.8877 0.0426 Uiso 1.00 calc
H(36) H 0.3632 0.4611 0.8129 0.0426 Uiso 1.00 calc
H(37) H 0.6449 0.4444 0.8003 0.0459 Uiso 1.00 calc
H(38) H 0.6668 0.4741 0.9084 0.0459 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)
;
O O 0.011 0.006
;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_publ_flag
C(17) O(1) C(20) 116.9(1) yes
C(24) O(2) C(27) 116.8(1) yes
C(32) O(3) C(35) 116.4(1) yes
C(39) O(4) C(42) 117.4(1) yes
C(43) O(5) C(44) 112.8(1) yes
C(2) C(1) C(6) 120.6(1) yes
C(2) C(1) C(7) 118.8(1) yes
C(6) C(1) C(7) 120.5(1) yes
C(1) C(2) C(3) 118.3(1) yes
C(1) C(2) C(13) 116.7(1) yes
C(3) C(2) C(13) 124.9(1) yes
C(2) C(3) C(4) 121.0(1) yes
C(3) C(4) C(5) 120.3(1) yes
C(4) C(5) C(6) 120.2(1) yes
C(1) C(6) C(5) 119.3(1) yes
C(1) C(6) C(43) 120.3(1) yes
C(5) C(6) C(43) 120.2(1) yes
C(1) C(7) C(8) 118.9(1) yes
C(1) C(7) C(12) 120.7(1) yes
C(8) C(7) C(12) 120.4(1) yes
C(7) C(8) C(9) 118.4(1) yes
C(7) C(8) C(28) 118.1(1) yes
C(9) C(8) C(28) 123.4(1) yes
C(8) C(9) C(10) 120.9(1) yes
C(9) C(10) C(11) 120.4(1) yes
C(10) C(11) C(12) 120.2(1) yes
C(7) C(12) C(11) 119.3(1) yes
C(7) C(12) C(44) 120.3(1) yes
C(11) C(12) C(44) 120.0(1) yes
C(2) C(13) C(14) 111.3(1) yes
C(2) C(13) C(21) 103.6(1) yes
C(2) C(13) C(28) 104.5(1) yes
C(14) C(13) C(21) 108.4(1) yes
C(14) C(13) C(28) 114.4(1) yes
C(21) C(13) C(28) 114.2(1) yes
C(13) C(14) C(15) 122.3(1) yes
C(13) C(14) C(19) 122.0(1) yes
C(15) C(14) C(19) 115.6(1) yes
C(14) C(15) C(16) 122.9(1) yes
C(15) C(16) C(17) 119.9(1) yes
O(1) C(17) C(16) 125.4(1) yes
O(1) C(17) C(18) 116.0(1) yes
C(16) C(17) C(18) 118.7(1) yes
C(17) C(18) C(19) 120.6(1) yes
C(14) C(19) C(18) 122.3(1) yes
C(13) C(21) C(22) 127.6(1) yes
C(13) C(21) C(26) 116.3(1) yes
C(22) C(21) C(26) 116.1(1) yes
C(21) C(22) C(23) 122.2(1) yes
C(22) C(23) C(24) 119.9(1) yes
O(2) C(24) C(23) 125.5(1) yes
O(2) C(24) C(25) 115.4(1) yes
C(23) C(24) C(25) 119.1(1) yes
C(24) C(25) C(26) 120.0(1) yes
C(21) C(26) C(25) 122.7(1) yes
C(8) C(28) C(13) 104.7(1) yes
C(8) C(28) C(29) 110.1(1) yes
C(8) C(28) C(36) 108.5(1) yes
C(13) C(28) C(29) 115.5(1) yes
C(13) C(28) C(36) 111.3(1) yes
C(29) C(28) C(36) 106.6(1) yes
C(28) C(29) C(30) 125.5(1) yes
C(28) C(29) C(34) 118.2(1) yes
C(30) C(29) C(34) 116.2(1) yes
C(29) C(30) C(31) 122.2(1) yes
C(30) C(31) C(32) 120.0(1) yes
O(3) C(32) C(31) 124.9(1) yes
O(3) C(32) C(33) 116.1(1) yes
C(31) C(32) C(33) 119.0(1) yes
C(32) C(33) C(34) 120.1(1) yes
C(29) C(34) C(33) 122.4(1) yes
C(28) C(36) C(37) 120.7(1) yes
C(28) C(36) C(41) 122.9(1) yes
C(37) C(36) C(41) 116.2(1) yes
C(36) C(37) C(38) 122.6(1) yes
C(37) C(38) C(39) 119.3(1) yes
O(4) C(39) C(38) 125.3(1) yes
O(4) C(39) C(40) 115.3(1) yes
C(38) C(39) C(40) 119.4(1) yes
C(39) C(40) C(41) 120.3(1) yes
C(36) C(41) C(40) 122.1(1) yes
O(5) C(43) C(6) 115.1(1) yes
O(5) C(44) C(12) 116.3(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(17) 1.369(2) yes
O(1) C(20) 1.436(2) yes
O(2) C(24) 1.370(2) yes
O(2) C(27) 1.424(2) yes
O(3) C(32) 1.368(2) yes
O(3) C(35) 1.425(2) yes
O(4) C(39) 1.375(2) yes
O(4) C(42) 1.427(2) yes
O(5) C(43) 1.423(2) yes
O(5) C(44) 1.423(2) yes
C(1) C(2) 1.401(2) yes
C(1) C(6) 1.403(2) yes
C(1) C(7) 1.479(2) yes
C(2) C(3) 1.392(2) yes
C(2) C(13) 1.553(2) yes
C(3) C(4) 1.390(2) yes
C(4) C(5) 1.375(2) yes
C(5) C(6) 1.395(2) yes
C(6) C(43) 1.512(2) yes
C(7) C(8) 1.402(2) yes
C(7) C(12) 1.408(2) yes
C(8) C(9) 1.394(2) yes
C(8) C(28) 1.550(2) yes
C(9) C(10) 1.388(2) yes
C(10) C(11) 1.376(2) yes
C(11) C(12) 1.392(2) yes
C(12) C(44) 1.507(2) yes
C(13) C(14) 1.552(2) yes
C(13) C(21) 1.562(2) yes
C(13) C(28) 1.631(2) yes
C(14) C(15) 1.396(2) yes
C(14) C(19) 1.400(2) yes
C(15) C(16) 1.390(2) yes
C(16) C(17) 1.384(2) yes
C(17) C(18) 1.393(2) yes
C(18) C(19) 1.382(2) yes
C(21) C(22) 1.391(2) yes
C(21) C(26) 1.400(2) yes
C(22) C(23) 1.396(2) yes
C(23) C(24) 1.384(2) yes
C(24) C(25) 1.390(2) yes
C(25) C(26) 1.376(2) yes
C(28) C(29) 1.546(2) yes
C(28) C(36) 1.562(2) yes
C(29) C(30) 1.386(2) yes
C(29) C(34) 1.406(2) yes
C(30) C(31) 1.396(2) yes
C(31) C(32) 1.383(2) yes
C(32) C(33) 1.390(2) yes
C(33) C(34) 1.377(2) yes
C(36) C(37) 1.398(2) yes
C(36) C(41) 1.393(2) yes
C(37) C(38) 1.392(2) yes
C(38) C(39) 1.387(2) yes
C(39) C(40) 1.387(2) yes
C(40) C(41) 1.385(2) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) C(27) 3.379(2) 4_454
O(1) C(16) 3.469(2) 3_656
O(1) O(2) 3.573(2) 4_454
O(2) C(34) 3.261(2) 4_554
O(2) C(20) 3.439(2) 4_555
O(2) C(33) 3.525(2) 4_554
O(2) C(9) 3.579(2) 4_554
O(3) C(25) 3.364(2) 2_646
O(3) C(38) 3.554(2) 3_657
O(3) C(5) 3.574(2) 4_555
O(4) C(35) 3.538(2) 3_657
O(4) C(23) 3.540(2) 1_455
O(5) C(42) 3.185(2) 2_556
C(4) C(35) 3.445(2) 2_656
C(5) C(35) 3.511(2) 2_656
C(9) C(27) 3.582(2) 4_455
C(25) C(40) 3.395(2) 4_554
C(25) C(35) 3.515(2) 2_656
C(25) C(41) 3.530(2) 4_554
C(26) C(35) 3.379(2) 2_656
C(26) C(40) 3.396(2) 4_554
C(27) C(40) 3.336(2) 1_655
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
O(1) C(17) C(16) C(15) -177.4(1) yes
O(1) C(17) C(18) C(19) 177.1(1) yes
O(2) C(24) C(23) C(22) 178.6(1) yes
O(2) C(24) C(25) C(26) -179.8(1) yes
O(3) C(32) C(31) C(30) -175.4(1) yes
O(3) C(32) C(33) C(34) 176.2(1) yes
O(4) C(39) C(38) C(37) 179.4(1) yes
O(4) C(39) C(40) C(41) -179.5(1) yes
O(5) C(43) C(6) C(1) 75.4(2) yes
O(5) C(43) C(6) C(5) -109.2(2) yes
O(5) C(44) C(12) C(7) 75.6(2) yes
O(5) C(44) C(12) C(11) -111.0(2) yes
C(1) C(2) C(3) C(4) -3.3(2) yes
C(1) C(2) C(13) C(14) 172.4(1) yes
C(1) C(2) C(13) C(21) -71.4(2) yes
C(1) C(2) C(13) C(28) 48.4(2) yes
C(1) C(6) C(5) C(4) 0.4(2) yes
C(1) C(7) C(8) C(9) -174.0(1) yes
C(1) C(7) C(8) C(28) 7.4(2) yes
C(1) C(7) C(12) C(11) 174.3(1) yes
C(1) C(7) C(12) C(44) -12.3(2) yes
C(2) C(1) C(6) C(5) -4.8(2) yes
C(2) C(1) C(6) C(43) 170.7(1) yes
C(2) C(1) C(7) C(8) -30.4(2) yes
C(2) C(1) C(7) C(12) 149.8(1) yes
C(2) C(3) C(4) C(5) -0.9(2) yes
C(2) C(13) C(14) C(15) -47.2(2) yes
C(2) C(13) C(14) C(19) 129.2(1) yes
C(2) C(13) C(21) C(22) 130.4(2) yes
C(2) C(13) C(21) C(26) -50.0(2) yes
C(2) C(13) C(28) C(8) -65.1(1) yes
C(2) C(13) C(28) C(29) 173.6(1) yes
C(2) C(13) C(28) C(36) 51.9(1) yes
C(3) C(2) C(1) C(6) 6.2(2) yes
C(3) C(2) C(1) C(7) -177.8(1) yes
C(3) C(2) C(13) C(14) -11.6(2) yes
C(3) C(2) C(13) C(21) 104.6(2) yes
C(3) C(2) C(13) C(28) -135.5(1) yes
C(3) C(4) C(5) C(6) 2.4(2) yes
C(4) C(3) C(2) C(13) -179.3(1) yes
C(4) C(5) C(6) C(43) -175.1(2) yes
C(5) C(6) C(1) C(7) 179.2(1) yes
C(6) C(1) C(2) C(13) -177.5(1) yes
C(6) C(1) C(7) C(8) 145.6(1) yes
C(6) C(1) C(7) C(12) -34.1(2) yes
C(6) C(43) O(5) C(44) -48.3(2) yes
C(7) C(1) C(2) C(13) -1.5(2) yes
C(7) C(1) C(6) C(43) -5.3(2) yes
C(7) C(8) C(9) C(10) -1.9(2) yes
C(7) C(8) C(28) C(13) 39.9(2) yes
C(7) C(8) C(28) C(29) 164.6(1) yes
C(7) C(8) C(28) C(36) -79.1(2) yes
C(7) C(12) C(11) C(10) 1.2(2) yes
C(8) C(7) C(12) C(11) -5.4(2) yes
C(8) C(7) C(12) C(44) 167.9(1) yes
C(8) C(9) C(10) C(11) -2.3(2) yes
C(8) C(28) C(13) C(14) 173.0(1) yes
C(8) C(28) C(13) C(21) 47.3(1) yes
C(8) C(28) C(29) C(30) -103.2(2) yes
C(8) C(28) C(29) C(34) 73.5(2) yes
C(8) C(28) C(36) C(37) -161.3(1) yes
C(8) C(28) C(36) C(41) 14.0(2) yes
C(9) C(8) C(7) C(12) 5.8(2) yes
C(9) C(8) C(28) C(13) -138.6(1) yes
C(9) C(8) C(28) C(29) -13.8(2) yes
C(9) C(8) C(28) C(36) 102.4(2) yes
C(9) C(10) C(11) C(12) 2.6(3) yes
C(10) C(9) C(8) C(28) 176.6(1) yes
C(10) C(11) C(12) C(44) -172.2(2) yes
C(12) C(7) C(8) C(28) -172.8(1) yes
C(12) C(44) O(5) C(43) -37.0(2) yes
C(13) C(14) C(15) C(16) 176.4(1) yes
C(13) C(14) C(19) C(18) -176.9(1) yes
C(13) C(21) C(22) C(23) 179.0(1) yes
C(13) C(21) C(26) C(25) 179.8(1) yes
C(13) C(28) C(29) C(30) 15.1(2) yes
C(13) C(28) C(29) C(34) -168.2(1) yes
C(13) C(28) C(36) C(37) 83.9(2) yes
C(13) C(28) C(36) C(41) -100.7(2) yes
C(14) C(13) C(21) C(22) -111.4(2) yes
C(14) C(13) C(21) C(26) 68.3(2) yes
C(14) C(13) C(28) C(29) 51.7(2) yes
C(14) C(13) C(28) C(36) -70.0(2) yes
C(14) C(15) C(16) C(17) 0.0(2) yes
C(14) C(19) C(18) C(17) 1.0(2) yes
C(15) C(14) C(13) C(21) -160.5(1) yes
C(15) C(14) C(13) C(28) 70.8(2) yes
C(15) C(14) C(19) C(18) -0.2(2) yes
C(15) C(16) C(17) C(18) 0.7(2) yes
C(16) C(15) C(14) C(19) -0.3(2) yes
C(16) C(17) O(1) C(20) 6.0(2) yes
C(16) C(17) C(18) C(19) -1.2(2) yes
C(18) C(17) O(1) C(20) -172.2(1) yes
C(19) C(14) C(13) C(21) 16.0(2) yes
C(19) C(14) C(13) C(28) -112.7(2) yes
C(21) C(13) C(28) C(29) -74.0(2) yes
C(21) C(13) C(28) C(36) 164.3(1) yes
C(21) C(22) C(23) C(24) 1.3(2) yes
C(21) C(26) C(25) C(24) 1.0(2) yes
C(22) C(21) C(13) C(28) 17.4(2) yes
C(22) C(21) C(26) C(25) -0.5(2) yes
C(22) C(23) C(24) C(25) -0.8(2) yes
C(23) C(22) C(21) C(26) -0.7(2) yes
C(23) C(24) O(2) C(27) 14.2(2) yes
C(23) C(24) C(25) C(26) -0.3(2) yes
C(25) C(24) O(2) C(27) -166.4(1) yes
C(26) C(21) C(13) C(28) -162.9(1) yes
C(28) C(29) C(30) C(31) 174.5(1) yes
C(28) C(29) C(34) C(33) -174.1(1) yes
C(28) C(36) C(37) C(38) 178.4(1) yes
C(28) C(36) C(41) C(40) -178.5(1) yes
C(29) C(28) C(36) C(37) -42.8(2) yes
C(29) C(28) C(36) C(41) 132.5(1) yes
C(29) C(30) C(31) C(32) -0.7(2) yes
C(29) C(34) C(33) C(32) -0.7(2) yes
C(30) C(29) C(28) C(36) 139.3(1) yes
C(30) C(29) C(34) C(33) 2.9(2) yes
C(30) C(31) C(32) C(33) 3.0(2) yes
C(31) C(30) C(29) C(34) -2.2(2) yes
C(31) C(32) O(3) C(35) 4.2(2) yes
C(31) C(32) C(33) C(34) -2.3(2) yes
C(33) C(32) O(3) C(35) -174.2(1) yes
C(34) C(29) C(28) C(36) -44.0(2) yes
C(36) C(37) C(38) C(39) -0.6(2) yes
C(36) C(41) C(40) C(39) 1.0(2) yes
C(37) C(36) C(41) C(40) -2.9(2) yes
C(37) C(38) C(39) C(40) -1.4(2) yes
C(38) C(37) C(36) C(41) 2.7(2) yes
C(38) C(39) O(4) C(42) -11.1(2) yes
C(38) C(39) C(40) C(41) 1.3(2) yes
C(40) C(39) O(4) C(42) 169.8(1) yes
C(40) C(39) O(4) C(42) 169.8(1) yes
