#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:28:01 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/97/1549711.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_1549711
loop_
_publ_author_name
'Al-Afyouni, Malik H'
'Rohrabaugh, Jr, Thomas N'
'Al-Afyouni, Kathlyn F'
'Turro, Claudia'
_publ_section_title
;
 New Ru(ii) photocages operative with near-IR light: new platform for drug
 delivery in the PDT window.
;
_journal_issue                   32
_journal_name_full               'Chemical science'
_journal_page_first              6711
_journal_page_last               6720
_journal_paper_doi               10.1039/c8sc02094a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C30 H25 N4 O2 Ru, F3 P0.5'
_chemical_formula_sum            'C30 H25 F3 N4 O2 P0.5 Ru'
_chemical_formula_weight         647.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.9750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5470(4)
_cell_length_b                   23.5958(6)
_cell_length_c                   17.8330(4)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.88
_cell_volume                     6760.4(3)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.901
_diffrn_reflns_theta_min         2.883
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         8270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+20.9780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7161
_reflns_number_total             8270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02094a2.cif
_cod_data_source_block           RudqpyacacACN_sqd
_cod_depositor_comments
'Adding full bibliography for 1549709--1549711.cif.'
_cod_original_formula_sum        'C30 H25 F3 N4 O2 P0.50 Ru'
_cod_database_code               1549711
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C4(H4), C24(H24), C23(H23), C18(H18), C22(H22), C5(H5), C13(H13),
 C21(H21), C14(H14), C15(H15), C7(H7), C10(H10), C27(H27), C6(H6), C9(H9)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.79856(2) 0.70877(2) 0.26130(2) 0.02136(7) Uani 1 1 d . . .
P1 P 0.40225(7) 0.500000 0.15425(7) 0.0364(2) Uani 1 2 d S T P
O2 O 0.69278(10) 0.75757(7) 0.20514(11) 0.0275(3) Uani 1 1 d . . .
O1 O 0.86973(11) 0.78100(7) 0.32050(11) 0.0263(3) Uani 1 1 d . . .
N3 N 0.72138(12) 0.64759(8) 0.20086(12) 0.0234(4) Uani 1 1 d . . .
F1 F 0.44454(18) 0.500000 0.0941(2) 0.0579(7) Uani 1 2 d S T P
N4 N 0.80602(12) 0.70441(8) 0.14641(12) 0.0229(4) Uani 1 1 d . . .
N2 N 0.76898(12) 0.68403(9) 0.35563(13) 0.0249(4) Uani 1 1 d . . .
N1 N 0.90126(12) 0.65979(9) 0.31826(13) 0.0269(4) Uani 1 1 d . . .
F2 F 0.49296(19) 0.500000 0.2367(2) 0.0702(9) Uani 1 2 d S T P
F3 F 0.3625(2) 0.500000 0.2143(2) 0.0667(9) Uani 1 2 d S T P
F5 F 0.40259(18) 0.56698(9) 0.15135(17) 0.0775(7) Uani 1 1 d . . .
F4 F 0.31339(19) 0.500000 0.0678(2) 0.0755(10) Uani 1 2 d S T P
C16 C 0.70267(15) 0.63426(10) 0.11926(15) 0.0264(5) Uani 1 1 d . . .
C17 C 0.75477(15) 0.66416(10) 0.09146(15) 0.0255(5) Uani 1 1 d . . .
C12 C 0.67649(14) 0.62666(10) 0.23555(15) 0.0260(5) Uani 1 1 d . . .
C20 C 0.85605(15) 0.72076(11) 0.04431(16) 0.0273(5) Uani 1 1 d . . .
C19 C 0.80027(16) 0.67953(12) -0.01121(16) 0.0322(5) Uani 1 1 d . . .
H19 H 0.797024 0.671643 -0.065050 0.039 Uiso 1 1 calc R . .
C25 C 0.85826(14) 0.73157(10) 0.12385(15) 0.0240(4) Uani 1 1 d . . .
C4 C 0.87948(15) 0.73083(11) 0.48116(16) 0.0289(5) Uani 1 1 d . . .
H4 H 0.902154 0.744325 0.447104 0.035 Uiso 1 1 calc R . .
C24 C 0.91573(15) 0.77195(12) 0.18174(16) 0.0297(5) Uani 1 1 d . . .
H24 H 0.918835 0.779111 0.235697 0.036 Uiso 1 1 calc R . .
C23 C 0.96682(16) 0.80066(12) 0.15981(17) 0.0321(5) Uani 1 1 d . . .
H23 H 1.005462 0.827422 0.199178 0.038 Uiso 1 1 calc R . .
C11 C 0.70574(15) 0.64653(10) 0.32408(16) 0.0271(5) Uani 1 1 d . . .
C18 C 0.75083(17) 0.65087(11) 0.01222(16) 0.0310(5) Uani 1 1 d . . .
H18 H 0.714058 0.622233 -0.024344 0.037 Uiso 1 1 calc R . .
C22 C 0.96301(16) 0.79118(12) 0.08002(17) 0.0320(5) Uani 1 1 d . . .
H22 H 0.998010 0.812072 0.065348 0.038 Uiso 1 1 calc R . .
C5 C 0.91790(16) 0.74388(12) 0.56792(16) 0.0328(5) Uani 1 1 d . . .
H5 H 0.967308 0.766000 0.593385 0.039 Uiso 1 1 calc R . .
C26 C 0.69030(16) 0.81103(11) 0.21495(16) 0.0281(5) Uani 1 1 d . . .
C13 C 0.61158(15) 0.58904(11) 0.18807(17) 0.0307(5) Uani 1 1 d . . .
H13 H 0.580136 0.573806 0.212089 0.037 Uiso 1 1 calc R . .
C21 C 0.90908(16) 0.75199(12) 0.02375(16) 0.0311(5) Uani 1 1 d . . .
H21 H 0.907064 0.745569 -0.029863 0.037 Uiso 1 1 calc R . .
C3 C 0.80682(15) 0.69762(11) 0.44272(15) 0.0269(5) Uani 1 1 d . . .
C14 C 0.59351(16) 0.57418(11) 0.10584(17) 0.0339(5) Uani 1 1 d . . .
H14 H 0.549753 0.548116 0.073351 0.041 Uiso 1 1 calc R . .
C15 C 0.63856(16) 0.59686(11) 0.06969(17) 0.0325(5) Uani 1 1 d . . .
H15 H 0.625751 0.586999 0.012692 0.039 Uiso 1 1 calc R . .
C28 C 0.84134(17) 0.83131(11) 0.31013(16) 0.0300(5) Uani 1 1 d . . .
C7 C 0.81530(18) 0.69224(14) 0.58392(17) 0.0376(6) Uani 1 1 d . . .
H7 H 0.793426 0.679486 0.619084 0.045 Uiso 1 1 calc R . .
C10 C 0.67135(17) 0.62516(12) 0.37347(18) 0.0347(6) Uani 1 1 d . . .
H10 H 0.625093 0.600105 0.347951 0.042 Uiso 1 1 calc R . .
C1 C 0.95669(16) 0.63038(12) 0.34952(19) 0.0359(6) Uani 1 1 d . . .
C27 C 0.75741(17) 0.84688(11) 0.26135(17) 0.0317(5) Uani 1 1 d . . .
H27 H 0.745221 0.886104 0.259922 0.038 Uiso 1 1 calc R . .
C6 C 0.88487(18) 0.72485(13) 0.61932(17) 0.0369(6) Uani 1 1 d . . .
H6 H 0.911269 0.734824 0.678845 0.044 Uiso 1 1 calc R . .
C9 C 0.70493(18) 0.64072(13) 0.45759(18) 0.0380(6) Uani 1 1 d . . .
H9 H 0.681511 0.627286 0.490991 0.046 Uiso 1 1 calc R . .
C8 C 0.77482(16) 0.67694(12) 0.49530(17) 0.0315(5) Uani 1 1 d . . .
C30 C 0.60331(18) 0.83552(13) 0.17144(19) 0.0389(6) Uani 1 1 d . . .
H30A H 0.583718 0.841504 0.109820 0.058 Uiso 1 1 calc GR . .
H30B H 0.603966 0.871788 0.198540 0.058 Uiso 1 1 calc GR . .
H30C H 0.565893 0.809119 0.177755 0.058 Uiso 1 1 calc GR . .
C29 C 0.9058(2) 0.87676(13) 0.3557(2) 0.0462(7) Uani 1 1 d . . .
H29A H 0.943764 0.865166 0.415597 0.069 Uiso 1 1 calc GR . .
H29B H 0.878209 0.912245 0.355366 0.069 Uiso 1 1 calc GR . .
H29C H 0.937432 0.882440 0.325714 0.069 Uiso 1 1 calc GR . .
C2 C 1.0272(2) 0.59194(16) 0.3895(3) 0.0657(11) Uani 1 1 d . . .
H2A H 1.007153 0.552733 0.380005 0.099 Uiso 1 1 calc GR . .
H2B H 1.059590 0.599549 0.451798 0.099 Uiso 1 1 calc GR . .
H2C H 1.062531 0.597625 0.363662 0.099 Uiso 1 1 calc GR . .
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
O2 Ru1 O1 89.86(7) . .
O2 Ru1 N4 93.64(7) . .
O2 Ru1 N2 88.76(7) . .
O1 Ru1 N4 101.40(7) . .
O1 Ru1 N2 100.04(7) . .
N3 Ru1 O2 83.46(8) . .
N3 Ru1 O1 173.32(7) . .
N3 Ru1 N4 79.24(8) . .
N3 Ru1 N2 79.75(8) . .
N3 Ru1 N1 95.89(8) . .
N2 Ru1 N4 158.43(8) . .
N1 Ru1 O2 178.49(7) . .
N1 Ru1 O1 90.78(8) . .
N1 Ru1 N4 87.58(8) . .
N1 Ru1 N2 89.79(8) . .
F2 P1 F1 88.48(17) . .
F2 P1 F4 176.65(18) . .
F3 P1 F1 179.05(19) . .
F3 P1 F2 90.58(18) . .
F3 P1 F5 91.89(10) . 6_565
F3 P1 F5 91.89(10) . .
F3 P1 F4 92.77(18) . .
F5 P1 F1 88.12(10) 6_565 .
F5 P1 F1 88.12(10) . .
F5 P1 F2 90.60(11) . .
F5 P1 F2 90.60(11) 6_565 .
F5 P1 F5 176.0(2) 6_565 .
F5 P1 F4 89.29(11) . .
F5 P1 F4 89.29(11) 6_565 .
F4 P1 F1 88.17(17) . .
C26 O2 Ru1 125.32(16) . .
C28 O1 Ru1 125.13(16) . .
C16 N3 Ru1 119.51(16) . .
C16 N3 C12 121.4(2) . .
C12 N3 Ru1 118.00(16) . .
C17 N4 Ru1 111.81(15) . .
C17 N4 C25 117.1(2) . .
C25 N4 Ru1 130.76(16) . .
C11 N2 Ru1 111.72(16) . .
C11 N2 C3 117.9(2) . .
C3 N2 Ru1 130.26(16) . .
C1 N1 Ru1 177.1(2) . .
N3 C16 C17 113.1(2) . .
N3 C16 C15 120.7(2) . .
C15 C16 C17 126.1(2) . .
N4 C17 C16 115.8(2) . .
N4 C17 C18 123.1(2) . .
C18 C17 C16 121.1(2) . .
N3 C12 C11 113.2(2) . .
N3 C12 C13 119.8(2) . .
C13 C12 C11 127.0(2) . .
C19 C20 C25 118.1(2) . .
C19 C20 C21 122.7(2) . .
C21 C20 C25 119.2(2) . .
C20 C19 H19 120.0 . .
C18 C19 C20 119.9(2) . .
C18 C19 H19 120.0 . .
N4 C25 C20 122.2(2) . .
N4 C25 C24 118.8(2) . .
C24 C25 C20 118.9(2) . .
C5 C4 H4 119.8 . .
C5 C4 C3 120.3(2) . .
C3 C4 H4 119.8 . .
C25 C24 H24 120.0 . .
C23 C24 C25 120.0(2) . .
C23 C24 H24 120.0 . .
C24 C23 H23 119.4 . .
C24 C23 C22 121.1(2) . .
C22 C23 H23 119.4 . .
N2 C11 C12 115.9(2) . .
N2 C11 C10 122.9(2) . .
C10 C11 C12 121.2(2) . .
C17 C18 H18 120.3 . .
C19 C18 C17 119.3(2) . .
C19 C18 H18 120.3 . .
C23 C22 H22 120.0 . .
C21 C22 C23 120.0(2) . .
C21 C22 H22 120.0 . .
C4 C5 H5 119.6 . .
C4 C5 C6 120.8(3) . .
C6 C5 H5 119.6 . .
O2 C26 C27 127.0(2) . .
O2 C26 C30 114.2(2) . .
C27 C26 C30 118.9(2) . .
C12 C13 H13 120.4 . .
C14 C13 C12 119.2(2) . .
C14 C13 H13 120.4 . .
C20 C21 H21 119.6 . .
C22 C21 C20 120.7(2) . .
C22 C21 H21 119.6 . .
N2 C3 C4 120.1(2) . .
N2 C3 C8 121.0(2) . .
C4 C3 C8 118.9(2) . .
C13 C14 H14 119.6 . .
C13 C14 C15 120.8(2) . .
C15 C14 H14 119.6 . .
C16 C15 C14 118.1(2) . .
C16 C15 H15 120.9 . .
C14 C15 H15 120.9 . .
O1 C28 C27 125.8(2) . .
O1 C28 C29 115.2(2) . .
C27 C28 C29 119.0(2) . .
C6 C7 H7 119.5 . .
C6 C7 C8 121.0(2) . .
C8 C7 H7 119.5 . .
C11 C10 H10 120.3 . .
C9 C10 C11 119.5(3) . .
C9 C10 H10 120.3 . .
N1 C1 C2 179.3(3) . .
C26 C27 C28 126.8(2) . .
C26 C27 H27 116.6 . .
C28 C27 H27 116.6 . .
C5 C6 H6 120.0 . .
C7 C6 C5 120.0(2) . .
C7 C6 H6 120.0 . .
C10 C9 H9 120.1 . .
C10 C9 C8 119.7(2) . .
C8 C9 H9 120.1 . .
C7 C8 C3 119.0(2) . .
C9 C8 C3 118.7(2) . .
C9 C8 C7 122.3(2) . .
C26 C30 H30A 109.5 . .
C26 C30 H30B 109.5 . .
C26 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O2 2.0529(17) .
Ru1 O1 2.0902(17) .
Ru1 N3 1.9373(19) .
Ru1 N4 2.1238(19) .
Ru1 N2 2.0961(19) .
Ru1 N1 2.016(2) .
P1 F1 1.615(3) .
P1 F2 1.587(3) .
P1 F3 1.574(3) .
P1 F5 1.581(2) 6_565
P1 F5 1.582(2) .
P1 F4 1.598(3) .
O2 C26 1.277(3) .
O1 C28 1.274(3) .
N3 C16 1.354(3) .
N3 C12 1.354(3) .
N4 C17 1.355(3) .
N4 C25 1.379(3) .
N2 C11 1.348(3) .
N2 C3 1.385(3) .
N1 C1 1.130(3) .
C16 C17 1.468(3) .
C16 C15 1.387(3) .
C17 C18 1.413(3) .
C12 C11 1.466(3) .
C12 C13 1.391(3) .
C20 C19 1.405(4) .
C20 C25 1.422(3) .
C20 C21 1.416(3) .
C19 H19 0.9500 .
C19 C18 1.362(4) .
C25 C24 1.418(3) .
C4 H4 0.9500 .
C4 C5 1.377(3) .
C4 C3 1.406(4) .
C24 H24 0.9500 .
C24 C23 1.371(3) .
C23 H23 0.9500 .
C23 C22 1.407(4) .
C11 C10 1.414(3) .
C18 H18 0.9500 .
C22 H22 0.9500 .
C22 C21 1.364(4) .
C5 H5 0.9500 .
C5 C6 1.407(4) .
C26 C27 1.386(4) .
C26 C30 1.512(4) .
C13 H13 0.9500 .
C13 C14 1.376(4) .
C21 H21 0.9500 .
C3 C8 1.423(3) .
C14 H14 0.9500 .
C14 C15 1.392(4) .
C15 H15 0.9500 .
C28 C27 1.401(4) .
C28 C29 1.506(4) .
C7 H7 0.9500 .
C7 C6 1.357(4) .
C7 C8 1.416(4) .
C10 H10 0.9500 .
C10 C9 1.356(4) .
C1 C2 1.453(4) .
C27 H27 0.9500 .
C6 H6 0.9500 .
C9 H9 0.9500 .
C9 C8 1.411(4) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
