#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:24:16 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/85/4088507.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_4088507
loop_
_publ_author_name
'Fernández-Moreira, Vanesa'
'Cámara, Jéssica'
'Smirnova, Ekaterina S.'
'Koshevoy, Igor O.'
'Laguna, Antonio'
'Tunik, Sergey P.'
'Blanco, M. Carmen'
'Gimeno, M. Concepción'
_publ_section_title
;
 Tuning the Energy Emission from Violet to Yellow with Bidentate Phosphine
 Gold(III) Complexes
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1141
_journal_paper_doi               10.1021/acs.organomet.6b00135
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C78 H32 Au2 F30 P2'
_chemical_formula_weight         1994.92
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.4280(10)
_cell_angle_beta                 65.0590(10)
_cell_angle_gamma                87.8020(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1952(7)
_cell_length_b                   13.3123(8)
_cell_length_c                   13.7637(8)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.65
_cell_volume                     1946.75(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean 8.02
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26097
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  0.6992
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.139
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         11351
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                9441
_reflns_number_total             11351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00135_si_005.cif
_cod_data_source_block           ses_16_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4088507
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au1 Au 0.325010(15) 0.234163(14) 0.760831(14) 0.02566(6) Uani 1 1 d . .
P1 P 0.19935(10) 0.24038(10) 0.67602(10) 0.0255(2) Uani 1 1 d . .
F1 F 0.2245(3) 0.2637(3) 1.0035(3) 0.0485(8) Uani 1 1 d . .
F2 F 0.1376(4) 0.4306(4) 1.0514(4) 0.0746(13) Uani 1 1 d . .
F3 F 0.1386(4) 0.6282(4) 0.8715(5) 0.0786(14) Uani 1 1 d . .
F4 F 0.2341(4) 0.6587(3) 0.6416(4) 0.0715(12) Uani 1 1 d . .
F5 F 0.3233(3) 0.4920(3) 0.5917(3) 0.0539(9) Uani 1 1 d . .
F6 F 0.5601(3) 0.3848(3) 0.6366(3) 0.0530(9) Uani 1 1 d . .
F7 F 0.7233(4) 0.3868(4) 0.7048(5) 0.0789(13) Uani 1 1 d . .
F8 F 0.6946(4) 0.2314(5) 0.9262(5) 0.0934(16) Uani 1 1 d . .
F9 F 0.5003(4) 0.0754(4) 1.0793(4) 0.0808(14) Uani 1 1 d . .
F10 F 0.3385(3) 0.0730(3) 1.0102(3) 0.0553(9) Uani 1 1 d . .
F11 F 0.5457(3) 0.2106(3) 0.5582(3) 0.0565(9) Uani 1 1 d . .
F12 F 0.6137(4) 0.0339(5) 0.5195(4) 0.0908(16) Uani 1 1 d . .
F13 F 0.4859(6) -0.1757(5) 0.6736(6) 0.110(2) Uani 1 1 d . .
F14 F 0.2894(5) -0.2067(3) 0.8672(5) 0.0863(15) Uani 1 1 d . .
F15 F 0.2212(3) -0.0298(3) 0.9102(3) 0.0532(9) Uani 1 1 d . .
C1 C 0.2765(4) 0.2978(4) 0.5135(4) 0.0280(9) Uani 1 1 d . .
C2 C 0.3882(4) 0.3541(4) 0.4505(4) 0.0292(9) Uani 1 1 d . .
H2 H 0.4260 0.3608 0.4918 0.035 Uiso 1 1 calc R .
C3 C 0.4428(4) 0.4000(4) 0.3264(4) 0.0309(10) Uani 1 1 d . .
H3 H 0.5180 0.4362 0.2847 0.037 Uiso 1 1 calc R .
C4 C 0.3870(4) 0.3931(4) 0.2618(4) 0.0295(9) Uani 1 1 d . .
C5 C 0.2756(4) 0.3349(4) 0.3270(4) 0.0330(10) Uani 1 1 d . .
H5 H 0.2376 0.3282 0.2859 0.040 Uiso 1 1 calc R .
C6 C 0.2210(4) 0.2876(4) 0.4499(4) 0.0336(10) Uani 1 1 d . .
H6 H 0.1468 0.2485 0.4916 0.040 Uiso 1 1 calc R .
C7 C 0.4453(4) 0.4479(4) 0.1271(4) 0.0322(10) Uani 1 1 d . .
C8A C 0.5247(8) 0.5468(8) 0.0594(7) 0.0369(19) Uani 0.60 1 d P 1
H8A H 0.5418 0.5797 0.0994 0.044 Uiso 0.60 1 calc PR 1
C9A C 0.4210(8) 0.4018(7) 0.0645(7) 0.0376(19) Uani 0.60 1 d P 1
H9A H 0.3678 0.3359 0.1066 0.045 Uiso 0.60 1 calc PR 1
C8B C 0.5588(10) 0.4425(12) 0.0638(11) 0.038(3) Uani 0.40 1 d P 2
H8B H 0.5992 0.4037 0.1057 0.045 Uiso 0.40 1 calc PR 2
C9B C 0.3884(11) 0.5051(12) 0.0612(10) 0.037(3) Uani 0.40 1 d P 2
H9B H 0.3126 0.5088 0.1018 0.045 Uiso 0.40 1 calc PR 2
C10 C 0.1244(4) 0.1021(4) 0.7270(4) 0.0300(9) Uani 1 1 d . .
C11 C 0.1804(5) 0.0366(4) 0.6706(5) 0.0355(11) Uani 1 1 d . .
H11 H 0.2521 0.0661 0.6050 0.043 Uiso 1 1 calc R .
C12 C 0.1289(5) -0.0721(5) 0.7127(6) 0.0472(14) Uani 1 1 d . .
H12 H 0.1663 -0.1159 0.6759 0.057 Uiso 1 1 calc R .
C13 C 0.0229(6) -0.1155(6) 0.8084(7) 0.0577(17) Uani 1 1 d . .
H13 H -0.0113 -0.1887 0.8362 0.069 Uiso 1 1 calc R .
C14 C -0.0333(5) -0.0512(5) 0.8637(6) 0.0560(16) Uani 1 1 d . .
H14 H -0.1051 -0.0812 0.9288 0.067 Uiso 1 1 calc R .
C15 C 0.0169(5) 0.0582(5) 0.8226(5) 0.0423(12) Uani 1 1 d . .
H15 H -0.0217 0.1019 0.8592 0.051 Uiso 1 1 calc R .
C16 C 0.0938(4) 0.3281(4) 0.7071(4) 0.0320(10) Uani 1 1 d . .
C17 C 0.0249(5) 0.3054(5) 0.8267(5) 0.0392(11) Uani 1 1 d . .
H17 H 0.0314 0.2438 0.8891 0.047 Uiso 1 1 calc R .
C18 C -0.0521(6) 0.3735(7) 0.8522(7) 0.0589(18) Uani 1 1 d . .
H18 H -0.0990 0.3579 0.9317 0.071 Uiso 1 1 calc R .
C19 C -0.0591(7) 0.4689(8) 0.7549(8) 0.074(2) Uani 1 1 d . .
H19 H -0.1092 0.5173 0.7705 0.089 Uiso 1 1 calc R .
C20 C 0.0054(7) 0.4879(7) 0.6434(7) 0.070(2) Uani 1 1 d . .
H20 H -0.0017 0.5489 0.5811 0.084 Uiso 1 1 calc R .
C21 C 0.0838(6) 0.4203(5) 0.6153(6) 0.0496(15) Uani 1 1 d . .
H21 H 0.1293 0.4368 0.5353 0.060 Uiso 1 1 calc R .
C22 C 0.2746(4) 0.3700(4) 0.7953(4) 0.0295(9) Uani 1 1 d . .
C23 C 0.2280(5) 0.3609(4) 0.9100(5) 0.0361(11) Uani 1 1 d . .
C24 C 0.1836(5) 0.4466(5) 0.9367(5) 0.0480(14) Uani 1 1 d . .
C25 C 0.1849(6) 0.5471(5) 0.8464(7) 0.0516(15) Uani 1 1 d . .
C26 C 0.2329(5) 0.5616(5) 0.7293(6) 0.0460(14) Uani 1 1 d . .
C27 C 0.2769(5) 0.4741(4) 0.7072(5) 0.0363(11) Uani 1 1 d . .
C28 C 0.4444(4) 0.2299(4) 0.8214(5) 0.0326(10) Uani 1 1 d . .
C29 C 0.5432(5) 0.3073(4) 0.7468(5) 0.0376(11) Uani 1 1 d . .
C30 C 0.6274(5) 0.3097(6) 0.7804(7) 0.0527(15) Uani 1 1 d . .
C31 C 0.6113(6) 0.2303(6) 0.8940(7) 0.0593(17) Uani 1 1 d . .
C32 C 0.5134(6) 0.1516(6) 0.9706(6) 0.0525(15) Uani 1 1 d . .
C33 C 0.4330(5) 0.1524(5) 0.9323(5) 0.0399(12) Uani 1 1 d . .
C34 C 0.3802(4) 0.0969(4) 0.7343(5) 0.0314(10) Uani 1 1 d . .
C35 C 0.3199(5) -0.0114(4) 0.8129(5) 0.0399(12) Uani 1 1 d . .
C36 C 0.3523(7) -0.1041(5) 0.7939(7) 0.0576(18) Uani 1 1 d . .
C37 C 0.4539(8) -0.0865(7) 0.6931(8) 0.067(2) Uani 1 1 d . .
C38 C 0.5168(6) 0.0181(7) 0.6163(7) 0.0583(18) Uani 1 1 d . .
C39 C 0.4799(5) 0.1085(5) 0.6372(5) 0.0420(12) Uani 1 1 d . .
C40 C 0.7473(18) 0.1213(17) 0.663(2) 0.095(6) Uiso 0.50 1 d P .
H40B H 0.7332 0.1655 0.5938 0.114 Uiso 0.50 1 calc PR .
H40A H 0.6786 0.1077 0.7352 0.114 Uiso 0.50 1 calc PR .
O1 O 0.9501(7) 0.1602(7) 0.4662(7) 0.106(2) Uiso 1 1 d D .
Cl1 Cl 0.7861(10) -0.0314(10) 0.6657(10) 0.198(4) Uiso 0.50 1 d P .
Cl2 Cl 0.8719(8) 0.2071(8) 0.6537(9) 0.161(3) Uiso 0.50 1 d P .
H1A H 0.9511(19) 0.0900(16) 0.5383(17) -0.032(4) Uiso 1 1 d D .
H1B H 1.029(6) 0.160(7) 0.397(3) 0.17(5) Uiso 1 1 d D .
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'
Au Au -2.0133 8.8022 '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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'
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
C28 Au1 C34 87.32(19) . .
C28 Au1 C22 88.98(19) . .
C34 Au1 C22 176.10(18) . .
C28 Au1 P1 175.34(14) . .
C34 Au1 P1 90.11(14) . .
C22 Au1 P1 93.67(14) . .
C1 P1 C16 107.1(2) . .
C1 P1 C10 104.8(2) . .
C16 P1 C10 107.6(2) . .
C1 P1 Au1 110.92(16) . .
C16 P1 Au1 112.34(17) . .
C10 P1 Au1 113.61(16) . .
C2 C1 C6 119.4(4) . .
C2 C1 P1 121.4(4) . .
C6 C1 P1 119.1(4) . .
C3 C2 C1 119.6(4) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 121.3(4) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 118.0(4) . .
C5 C4 C7 121.2(4) . .
C3 C4 C7 120.8(4) . .
C6 C5 C4 121.4(4) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C1 120.2(5) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
C9B C7 C8A 86.2(7) . .
C9B C7 C9A 61.5(7) . .
C8A C7 C9A 117.2(6) . .
C9B C7 C8B 117.8(7) . .
C8A C7 C8B 61.7(7) . .
C9A C7 C8B 86.7(8) . .
C9B C7 C4 120.9(6) . .
C8A C7 C4 121.8(5) . .
C9A C7 C4 121.0(5) . .
C8B C7 C4 121.3(6) . .
C9A C8A C7 122.4(7) 2_665 .
C9A C8A H8A 118.8 2_665 .
C7 C8A H8A 118.8 . .
C8A C9A C7 120.3(7) 2_665 .
C8A C9A H9A 119.8 2_665 .
C7 C9A H9A 119.8 . .
C9B C8B C7 120.3(10) 2_665 .
C9B C8B H8B 119.8 2_665 .
C7 C8B H8B 119.8 . .
C7 C9B C8B 121.8(10) . 2_665
C7 C9B H9B 119.1 . .
C8B C9B H9B 119.1 2_665 .
C15 C10 C11 119.6(5) . .
C15 C10 P1 122.1(4) . .
C11 C10 P1 118.3(4) . .
C12 C11 C10 119.7(5) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C13 C12 C11 120.4(6) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 120.3(6) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C15 120.2(6) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C10 C15 C14 119.8(5) . .
C10 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C21 C16 C17 119.2(5) . .
C21 C16 P1 121.6(4) . .
C17 C16 P1 119.2(4) . .
C18 C17 C16 120.2(6) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 119.0(6) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C20 C19 C18 119.7(6) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C20 C21 122.3(7) . .
C19 C20 H20 118.8 . .
C21 C20 H20 118.8 . .
C16 C21 C20 119.5(6) . .
C16 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C23 C22 C27 114.4(4) . .
C23 C22 Au1 122.5(4) . .
C27 C22 Au1 122.9(4) . .
F1 C23 C24 116.7(5) . .
F1 C23 C22 119.8(4) . .
C24 C23 C22 123.5(5) . .
F2 C24 C25 120.3(5) . .
F2 C24 C23 120.0(6) . .
C25 C24 C23 119.7(5) . .
F3 C25 C24 120.3(6) . .
F3 C25 C26 120.5(6) . .
C24 C25 C26 119.2(5) . .
F4 C26 C27 121.7(6) . .
F4 C26 C25 119.5(5) . .
C27 C26 C25 118.8(5) . .
F5 C27 C26 116.9(5) . .
F5 C27 C22 118.8(5) . .
C26 C27 C22 124.3(5) . .
C33 C28 C29 116.8(5) . .
C33 C28 Au1 124.2(4) . .
C29 C28 Au1 119.1(4) . .
F6 C29 C28 119.7(5) . .
F6 C29 C30 117.7(5) . .
C28 C29 C30 122.6(5) . .
F7 C30 C29 121.0(6) . .
F7 C30 C31 120.5(6) . .
C29 C30 C31 118.5(6) . .
F8 C31 C32 121.3(6) . .
F8 C31 C30 118.5(7) . .
C32 C31 C30 120.2(6) . .
F9 C32 C31 119.1(6) . .
F9 C32 C33 122.0(6) . .
C31 C32 C33 118.9(6) . .
F10 C33 C28 120.1(5) . .
F10 C33 C32 116.8(5) . .
C28 C33 C32 123.0(5) . .
C39 C34 C35 116.3(5) . .
C39 C34 Au1 121.8(4) . .
C35 C34 Au1 121.9(4) . .
F15 C35 C34 119.9(5) . .
F15 C35 C36 117.0(5) . .
C34 C35 C36 123.0(6) . .
F14 C36 C35 122.0(7) . .
F14 C36 C37 120.2(6) . .
C35 C36 C37 117.8(6) . .
F13 C37 C38 121.1(8) . .
F13 C37 C36 118.2(8) . .
C38 C37 C36 120.6(6) . .
F12 C38 C37 120.0(6) . .
F12 C38 C39 120.4(7) . .
C37 C38 C39 119.6(6) . .
F11 C39 C34 120.2(5) . .
F11 C39 C38 117.2(6) . .
C34 C39 C38 122.6(6) . .
Cl2 C40 Cl1 111.1(11) . .
Cl2 C40 H40B 109.4 . .
Cl1 C40 H40B 109.4 . .
Cl2 C40 H40A 109.4 . .
Cl1 C40 H40A 109.4 . .
H40B C40 H40A 108.0 . .
H1A O1 H1B 98(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C28 2.059(5) .
Au1 C34 2.062(5) .
Au1 C22 2.078(5) .
Au1 P1 2.3785(12) .
P1 C1 1.813(4) .
P1 C16 1.814(5) .
P1 C10 1.816(5) .
F1 C23 1.361(6) .
F2 C24 1.349(7) .
F3 C25 1.324(7) .
F4 C26 1.329(7) .
F5 C27 1.351(6) .
F6 C29 1.340(6) .
F7 C30 1.344(7) .
F8 C31 1.350(7) .
F9 C32 1.335(7) .
F10 C33 1.347(6) .
F11 C39 1.343(7) .
F12 C38 1.341(8) .
F13 C37 1.343(7) .
F14 C36 1.329(8) .
F15 C35 1.349(7) .
C1 C2 1.390(7) .
C1 C6 1.404(7) .
C2 C3 1.381(6) .
C2 H2 0.9300 .
C3 C4 1.402(7) .
C3 H3 0.9300 .
C4 C5 1.394(7) .
C4 C7 1.495(6) .
C5 C6 1.365(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C9B 1.378(13) .
C7 C8A 1.387(10) .
C7 C9A 1.387(9) .
C7 C8B 1.397(13) .
C8A C9A 1.375(11) 2_665
C8A H8A 0.9300 .
C9A C8A 1.375(11) 2_665
C9A H9A 0.9300 .
C8B C9B 1.386(16) 2_665
C8B H8B 0.9300 .
C9B C8B 1.386(16) 2_665
C9B H9B 0.9300 .
C10 C15 1.382(7) .
C10 C11 1.400(7) .
C11 C12 1.383(8) .
C11 H11 0.9300 .
C12 C13 1.370(9) .
C12 H12 0.9300 .
C13 C14 1.379(9) .
C13 H13 0.9300 .
C14 C15 1.388(8) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C21 1.383(7) .
C16 C17 1.398(7) .
C17 C18 1.372(8) .
C17 H17 0.9300 .
C18 C19 1.429(11) .
C18 H18 0.9300 .
C19 C20 1.313(11) .
C19 H19 0.9300 .
C20 C21 1.386(9) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.381(7) .
C22 C27 1.383(7) .
C23 C24 1.381(8) .
C24 C25 1.373(9) .
C25 C26 1.383(9) .
C26 C27 1.376(8) .
C28 C33 1.369(7) .
C28 C29 1.370(7) .
C29 C30 1.377(8) .
C30 C31 1.385(10) .
C31 C32 1.371(10) .
C32 C33 1.367(8) .
C34 C39 1.376(8) .
C34 C35 1.378(7) .
C35 C36 1.385(8) .
C36 C37 1.397(11) .
C37 C38 1.349(12) .
C38 C39 1.380(8) .
C40 Cl2 1.97(2) .
C40 Cl1 2.06(2) .
C40 H40B 0.9700 .
C40 H40A 0.9700 .
O1 H1A 1.033(15) .
O1 H1B 1.08(2) .
