#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/44/1514483.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_1514483
loop_
_publ_author_name
'Zhang, Shiyu'
'Warren, Timothy H.'
_publ_section_title
;
 Three coordinate models for the binuclear CuA electron-transfer site
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1786
_journal_paper_doi               10.1039/c3sc21936d
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C57 H74 N4 S2 Cl4 Cu2'
_chemical_formula_sum            'C57 H74 Cl4 Cu2 N4 S2'
_chemical_formula_weight         1148.20
_chemical_name_common            '[Cl2iPr2Cu]2(u-S(CH2)3S)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.073(3)
_cell_length_b                   21.020(4)
_cell_length_c                   19.083(4)
_cell_measurement_reflns_used    12162
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.647
_cell_measurement_theta_min      5.500
_cell_volume                     5645(2)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics
'ORTEP-3 for Windows; Ferrugia L J (1997), J. Appl. Cryst. 30, 565'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22035
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5502
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0574P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                3859
_reflns_number_total             5502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc21936d.txt
_cod_data_source_block           '[Cl2iPr2Cu]2(u-S(CH2)3S)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5644.9(18)
_cod_original_sg_symbol_H-M      C2221
_cod_database_code               1514483
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.92856(6) 0.73729(3) 0.80251(4) 0.0268(2) Uani 1 1 d .
Cl1 Cl 0.73337(12) 0.74117(8) 1.05872(8) 0.0379(4) Uani 1 1 d .
Cl2 Cl 0.79394(13) 0.58479(8) 1.02692(9) 0.0377(5) Uani 1 1 d .
S1 S 1.08848(12) 0.77076(8) 0.81001(9) 0.0390(4) Uani 1 1 d D
N1 N 0.8191(3) 0.7457(2) 0.9308(2) 0.0203(11) Uani 1 1 d .
N2 N 0.8523(4) 0.6470(2) 0.9098(2) 0.0220(12) Uani 1 1 d .
C1 C 0.8603(4) 0.7068(3) 0.8807(3) 0.0221(14) Uani 1 1 d .
C2 C 0.7879(4) 0.7106(3) 0.9889(3) 0.0221(14) Uani 1 1 d .
C3 C 0.8105(4) 0.6498(3) 0.9747(3) 0.0227(14) Uani 1 1 d .
C4 C 0.8061(4) 0.8134(3) 0.9197(3) 0.0195(13) Uani 1 1 d .
C5 C 0.7335(5) 0.8316(3) 0.8728(3) 0.0254(15) Uani 1 1 d .
C6 C 0.7264(5) 0.8964(3) 0.8583(3) 0.0302(16) Uani 1 1 d .
H6 H 0.6804 0.9104 0.8254 0.036 Uiso 1 1 calc R
C7 C 0.7830(5) 0.9400(3) 0.8897(3) 0.0312(16) Uani 1 1 d U
H7 H 0.7766 0.9838 0.8785 0.037 Uiso 1 1 calc R
C8 C 0.8499(5) 0.9205(3) 0.9382(4) 0.0391(18) Uani 1 1 d .
H8 H 0.8884 0.9517 0.9604 0.047 Uiso 1 1 calc R
C9 C 0.8632(4) 0.8560(3) 0.9558(3) 0.0229(14) Uani 1 1 d .
C10 C 0.8751(4) 0.5885(3) 0.8748(3) 0.0213(14) Uani 1 1 d U
C11 C 0.9704(4) 0.5676(3) 0.8727(3) 0.0246(15) Uani 1 1 d .
C12 C 0.9877(5) 0.5083(3) 0.8448(3) 0.0283(16) Uani 1 1 d .
H12 H 1.0509 0.4925 0.8432 0.034 Uiso 1 1 calc R
C13 C 0.9146(5) 0.4716(3) 0.8193(3) 0.0299(16) Uani 1 1 d .
H13 H 0.9282 0.4304 0.8017 0.036 Uiso 1 1 calc R
C14 C 0.8222(4) 0.4930(3) 0.8187(3) 0.0249(15) Uani 1 1 d .
H14 H 0.7738 0.4674 0.7984 0.030 Uiso 1 1 calc R
C15 C 0.7988(5) 0.5526(3) 0.8478(3) 0.0231(14) Uani 1 1 d .
C16 C 0.6641(5) 0.7846(3) 0.8409(4) 0.0329(17) Uani 1 1 d .
H16 H 0.6882 0.7407 0.8505 0.040 Uiso 1 1 calc R
C17 C 0.9343(5) 0.8372(3) 1.0099(3) 0.0293(15) Uani 1 1 d .
H17 H 0.9330 0.7897 1.0137 0.035 Uiso 1 1 calc R
C18 C 1.0512(5) 0.6087(3) 0.8998(4) 0.0342(18) Uani 1 1 d .
H18 H 1.0266 0.6529 0.9069 0.041 Uiso 1 1 calc R
C19 C 0.6977(4) 0.5765(3) 0.8456(3) 0.0273(15) Uani 1 1 d .
H19 H 0.6934 0.6123 0.8799 0.033 Uiso 1 1 calc R
C20 C 0.6535(6) 0.7920(4) 0.7619(4) 0.049(2) Uani 1 1 d .
H20A H 0.6252 0.8336 0.7514 0.073 Uiso 1 1 calc R
H20B H 0.6123 0.7582 0.7437 0.073 Uiso 1 1 calc R
H20C H 0.7161 0.7891 0.7397 0.073 Uiso 1 1 calc R
C21 C 0.5688(6) 0.7917(4) 0.8770(4) 0.063(2) Uani 1 1 d .
H21A H 0.5771 0.7871 0.9278 0.094 Uiso 1 1 calc R
H21B H 0.5252 0.7588 0.8600 0.094 Uiso 1 1 calc R
H21C H 0.5424 0.8338 0.8667 0.094 Uiso 1 1 calc R
C22 C 1.0351(5) 0.8565(4) 0.9886(4) 0.047(2) Uani 1 1 d .
H22A H 1.0505 0.8376 0.9431 0.071 Uiso 1 1 calc R
H22B H 1.0803 0.8414 1.0239 0.071 Uiso 1 1 calc R
H22C H 1.0389 0.9030 0.9852 0.071 Uiso 1 1 calc R
C23 C 0.9097(5) 0.8641(3) 1.0818(4) 0.0439(19) Uani 1 1 d .
H23A H 0.9176 0.9104 1.0812 0.066 Uiso 1 1 calc R
H23B H 0.9520 0.8456 1.1171 0.066 Uiso 1 1 calc R
H23C H 0.8436 0.8536 1.0932 0.066 Uiso 1 1 calc R
C24 C 1.1322(5) 0.6111(4) 0.8447(4) 0.048(2) Uani 1 1 d .
H24A H 1.1564 0.5681 0.8366 0.072 Uiso 1 1 calc R
H24B H 1.1837 0.6382 0.8621 0.072 Uiso 1 1 calc R
H24C H 1.1076 0.6286 0.8007 0.072 Uiso 1 1 calc R
C25 C 1.0885(6) 0.5845(4) 0.9692(4) 0.064(3) Uani 1 1 d .
H25A H 1.0391 0.5888 1.0051 0.096 Uiso 1 1 calc R
H25B H 1.1445 0.6093 0.9829 0.096 Uiso 1 1 calc R
H25C H 1.1061 0.5395 0.9645 0.096 Uiso 1 1 calc R
C26 C 0.6715(5) 0.6036(4) 0.7746(4) 0.048(2) Uani 1 1 d .
H26A H 0.7184 0.6357 0.7610 0.072 Uiso 1 1 calc R
H26B H 0.6084 0.6232 0.7772 0.072 Uiso 1 1 calc R
H26C H 0.6707 0.5694 0.7398 0.072 Uiso 1 1 calc R
C27 C 0.6271(5) 0.5258(3) 0.8697(4) 0.051(2) Uani 1 1 d .
H27A H 0.6254 0.4912 0.8354 0.076 Uiso 1 1 calc R
H27B H 0.5637 0.5448 0.8738 0.076 Uiso 1 1 calc R
H27C H 0.6469 0.5091 0.9153 0.076 Uiso 1 1 calc R
C28 C 1.057(3) 0.8572(7) 0.791(3) 0.053(8) Uani 0.50 1 d PD
H28A H 1.0144 0.8712 0.8293 0.064 Uiso 0.50 1 calc PR
H28B H 1.1170 0.8819 0.7967 0.064 Uiso 0.50 1 calc PR
C29 C 1.0126(11) 0.8786(7) 0.7232(7) 0.037(4) Uani 0.50 1 d PDU
H29A H 1.0132 0.9257 0.7227 0.045 Uiso 0.50 1 calc PR
H29B H 1.0544 0.8643 0.6845 0.045 Uiso 0.50 1 calc PR
C30 C 0.913(3) 0.8575(7) 0.706(3) 0.053(8) Uani 0.50 1 d PD
H30A H 0.8900 0.8803 0.6642 0.064 Uiso 0.50 1 calc PR
H30B H 0.8704 0.8678 0.7458 0.064 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_1
_geom_angle_site_symmetry_3
C1 Cu1 S1 143.02(18) . 4_756
C1 Cu1 S1 122.56(18) . .
S1 Cu1 S1 93.76(7) 4_756 .
C1 Cu1 Cu1 156.77(17) . 4_756
S1 Cu1 Cu1 53.68(5) 4_756 4_756
S1 Cu1 Cu1 50.80(5) . 4_756
C28 S1 Cu1 95.4(14) . 4_756
C28 S1 Cu1 93.1(12) . .
Cu1 S1 Cu1 75.52(6) 4_756 .
C1 N1 C2 111.4(5) . .
C1 N1 C4 122.1(5) . .
C2 N1 C4 126.3(5) . .
C3 N2 C1 111.0(5) . .
C3 N2 C10 123.6(5) . .
C1 N2 C10 125.1(5) . .
N2 C1 N1 103.1(5) . .
N2 C1 Cu1 132.0(4) . .
N1 C1 Cu1 123.9(4) . .
C3 C2 N1 105.5(5) . .
C3 C2 Cl1 129.5(5) . .
N1 C2 Cl1 125.0(4) . .
C2 C3 N2 108.9(5) . .
C2 C3 Cl2 127.7(5) . .
N2 C3 Cl2 123.4(4) . .
C9 C4 C5 124.0(5) . .
C9 C4 N1 119.3(5) . .
C5 C4 N1 116.7(5) . .
C6 C5 C4 116.3(6) . .
C6 C5 C16 120.7(6) . .
C4 C5 C16 123.0(5) . .
C7 C6 C5 122.2(6) . .
C7 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C6 C7 C8 119.7(6) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C7 C8 C9 122.4(6) . .
C7 C8 H8 118.8 . .
C9 C8 H8 118.8 . .
C4 C9 C8 115.3(6) . .
C4 C9 C17 124.1(5) . .
C8 C9 C17 120.6(6) . .
C11 C10 C15 123.2(5) . .
C11 C10 N2 119.5(5) . .
C15 C10 N2 117.2(6) . .
C12 C11 C10 117.4(6) . .
C12 C11 C18 121.0(6) . .
C10 C11 C18 121.6(5) . .
C13 C12 C11 120.8(6) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 121.8(6) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C13 C14 C15 120.6(6) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C10 116.2(6) . .
C14 C15 C19 120.3(6) . .
C10 C15 C19 123.4(5) . .
C5 C16 C21 108.9(6) . .
C5 C16 C20 113.2(6) . .
C21 C16 C20 110.7(6) . .
C5 C16 H16 108.0 . .
C21 C16 H16 108.0 . .
C20 C16 H16 108.0 . .
C9 C17 C23 111.8(5) . .
C9 C17 C22 111.6(6) . .
C23 C17 C22 110.6(6) . .
C9 C17 H17 107.6 . .
C23 C17 H17 107.6 . .
C22 C17 H17 107.6 . .
C25 C18 C11 111.5(6) . .
C25 C18 C24 110.4(6) . .
C11 C18 C24 109.7(5) . .
C25 C18 H18 108.4 . .
C11 C18 H18 108.4 . .
C24 C18 H18 108.4 . .
C15 C19 C26 112.3(6) . .
C15 C19 C27 111.9(5) . .
C26 C19 C27 111.9(6) . .
C15 C19 H19 106.7 . .
C26 C19 H19 106.7 . .
C27 C19 H19 106.7 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C17 C23 H23A 109.5 . .
C17 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C17 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C18 C24 H24A 109.5 . .
C18 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C18 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C18 C25 H25A 109.5 . .
C18 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C18 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C19 C26 H26A 109.5 . .
C19 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C19 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C19 C27 H27A 109.5 . .
C19 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C19 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 S1 123(2) . .
C29 C28 H28A 106.6 . .
S1 C28 H28A 106.6 . .
C29 C28 H28B 106.6 . .
S1 C28 H28B 106.6 . .
H28A C28 H28B 106.6 . .
C30 C29 C28 119(4) . .
C30 C29 H29A 107.6 . .
C28 C29 H29A 107.6 . .
C30 C29 H29B 107.6 . .
C28 C29 H29B 107.6 . .
H29A C29 H29B 107.0 . .
C29 C30 S1 109.8(19) . 4_756
C29 C30 H30A 109.7 . .
S1 C30 H30A 109.7 4_756 .
C29 C30 H30B 109.7 . .
S1 C30 H30B 109.7 4_756 .
H30A C30 H30B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C1 1.887(6) .
Cu1 S1 2.2721(18) 4_756
Cu1 S1 2.362(2) .
Cu1 Cu1 2.8387(15) 4_756
Cl1 C2 1.667(6) .
Cl2 C3 1.708(6) .
S1 C28 1.902(13) .
S1 Cu1 2.2721(18) 4_756
N1 C1 1.385(7) .
N1 C2 1.403(7) .
N1 C4 1.449(7) .
N2 C3 1.372(7) .
N2 C1 1.378(7) .
N2 C10 1.436(7) .
C2 C3 1.343(8) .
C4 C9 1.387(8) .
C4 C5 1.410(8) .
C5 C6 1.394(8) .
C5 C16 1.516(9) .
C6 C7 1.353(9) .
C6 H6 0.9500 .
C7 C8 1.382(9) .
C7 H7 0.9500 .
C8 C9 1.409(8) .
C8 H8 0.9500 .
C9 C17 1.492(8) .
C10 C11 1.411(9) .
C10 C15 1.411(8) .
C11 C12 1.378(8) .
C11 C18 1.519(9) .
C12 C13 1.375(9) .
C12 H12 0.9500 .
C13 C14 1.375(9) .
C13 H13 0.9500 .
C14 C15 1.410(8) .
C14 H14 0.9500 .
C15 C19 1.509(9) .
C16 C21 1.515(10) .
C16 C20 1.525(9) .
C16 H16 1.0000 .
C17 C23 1.523(9) .
C17 C22 1.530(9) .
C17 H17 1.0000 .
C18 C25 1.513(9) .
C18 C24 1.551(10) .
C18 H18 1.0000 .
C19 C26 1.513(9) .
C19 C27 1.527(9) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.51(3) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.50(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 S1 1.849(13) 4_756
C30 H30A 0.9900 .
C30 H30B 0.9900 .
