#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:58:00 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178542 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/48/4064831.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_4064831
loop_
_publ_author_name
'Milosevic, Sandra'
'Banide, Emilie V.'
'Müller-Bunz, Helge'
'Gilheany, Declan G.'
'McGlinchey, Michael J.'
_publ_section_title
;
 κ1- and κ2-Complexes of Fluorenylidene--Allenyl Phosphines and
 Phosphine Oxides with Palladium Chloride and Iron Carbonyl: Displacement
 of Trimethylsilyl by Diphenylphosphino via a Stabilized Carbanion
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3804
_journal_paper_doi               10.1021/om200357v
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C30 H18 O2'
_chemical_formula_sum            'C30 H18 O2'
_chemical_formula_weight         410.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.621(3)
_cell_angle_beta                 98.828(3)
_cell_angle_gamma                101.907(3)
_cell_formula_units_Z            4
_cell_length_a                   11.5523(4)
_cell_length_b                   11.9264(4)
_cell_length_c                   17.1040(6)
_cell_measurement_reflns_used    8667
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      76.6535
_cell_measurement_theta_min      3.9597
_cell_volume                     2177.95(14)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14998
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2442
_exptl_crystal_size_mid          0.2054
_exptl_crystal_size_min          0.0934
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0526P)²+0.2527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                6030
_reflns_number_total             7399
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om200357v_si_001.cif
_cod_data_source_block           mjm357(37)
_cod_original_cell_volume        2177.95(13)
_cod_database_code               4064831
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
C1 C 0.26287(14) 0.99701(12) 0.22815(9) 0.0375(3) Uani 1 1 d .
H1 H 0.1978 1.0182 0.2511 0.045 Uiso 1 1 calc R
C2 C 0.38285(15) 1.05668(13) 0.26735(10) 0.0470(4) Uani 1 1 d .
H2 H 0.3999 1.1187 0.3181 0.056 Uiso 1 1 calc R
C3 C 0.47716(14) 1.02655(13) 0.23318(10) 0.0452(4) Uani 1 1 d .
H3 H 0.5583 1.0691 0.2603 0.054 Uiso 1 1 calc R
C4 C 0.45520(12) 0.93558(12) 0.16018(9) 0.0354(3) Uani 1 1 d .
H4 H 0.5204 0.9155 0.1369 0.042 Uiso 1 1 calc R
C4A C 0.33617(10) 0.87389(11) 0.12143(8) 0.0247(3) Uani 1 1 d .
C4B C 0.28634(11) 0.76977(11) 0.04775(8) 0.0269(3) Uani 1 1 d .
C5 C 0.34317(14) 0.70163(13) -0.00471(9) 0.0393(3) Uani 1 1 d .
H5 H 0.4288 0.7228 0.0021 0.047 Uiso 1 1 calc R
C6 C 0.27164(18) 0.60177(15) -0.06734(10) 0.0529(4) Uani 1 1 d .
H6 H 0.3090 0.5539 -0.1037 0.063 Uiso 1 1 calc R
C7 C 0.14690(19) 0.57076(15) -0.07769(10) 0.0587(5) Uani 1 1 d .
H7 H 0.0998 0.5015 -0.1206 0.070 Uiso 1 1 calc R
C8 C 0.08989(14) 0.63937(13) -0.02628(10) 0.0462(4) Uani 1 1 d .
H8 H 0.0042 0.6185 -0.0337 0.055 Uiso 1 1 calc R
C8A C 0.16052(11) 0.73890(11) 0.03604(8) 0.0285(3) Uani 1 1 d .
C9 C 0.11987(11) 0.82811(11) 0.10013(8) 0.0280(3) Uani 1 1 d .
C9A C 0.24123(11) 0.90635(11) 0.15500(8) 0.0250(3) Uani 1 1 d .
O1 O 0.04231(8) 0.77321(9) 0.14491(7) 0.0404(3) Uani 1 1 d .
H1O1 H 0.0807(16) 0.7337(16) 0.1742(11) 0.060(5) Uiso 1 1 d .
C10 C 0.05678(11) 0.90086(12) 0.05918(9) 0.0310(3) Uani 1 1 d .
C11 C 0.02058(11) 0.96352(12) 0.02150(9) 0.0313(3) Uani 1 1 d .
C12 C 0.71688(15) 0.42537(14) 0.27574(9) 0.0448(4) Uani 1 1 d .
H12 H 0.7810 0.4000 0.2537 0.054 Uiso 1 1 calc R
C13 C 0.59990(18) 0.35183(16) 0.25138(11) 0.0571(5) Uani 1 1 d .
H13 H 0.5833 0.2758 0.2114 0.068 Uiso 1 1 calc R
C14 C 0.50723(15) 0.38799(16) 0.28464(11) 0.0535(5) Uani 1 1 d .
H14 H 0.4283 0.3352 0.2687 0.064 Uiso 1 1 calc R
C15 C 0.52772(12) 0.49997(14) 0.34088(10) 0.0410(4) Uani 1 1 d .
H15 H 0.4635 0.5249 0.3630 0.049 Uiso 1 1 calc R
C15A C 0.64427(11) 0.57514(12) 0.36433(8) 0.0289(3) Uani 1 1 d .
C15B C 0.69345(12) 0.69518(12) 0.42243(8) 0.0315(3) Uani 1 1 d .
C16 C 0.63633(16) 0.77094(15) 0.46912(10) 0.0483(4) Uani 1 1 d .
H16 H 0.5512 0.7481 0.4647 0.058 Uiso 1 1 calc R
C17 C 0.7053(2) 0.87925(16) 0.52167(12) 0.0640(5) Uani 1 1 d .
H17 H 0.6672 0.9316 0.5540 0.077 Uiso 1 1 calc R
C18 C 0.8287(2) 0.91353(16) 0.52850(11) 0.0671(6) Uani 1 1 d .
H18 H 0.8742 0.9892 0.5652 0.081 Uiso 1 1 calc R
C19 C 0.88802(16) 0.83835(15) 0.48210(10) 0.0521(4) Uani 1 1 d .
H19 H 0.9732 0.8616 0.4870 0.063 Uiso 1 1 calc R
C19A C 0.81829(12) 0.72892(12) 0.42888(8) 0.0335(3) Uani 1 1 d .
C20 C 0.85871(11) 0.62812(13) 0.37446(8) 0.0331(3) Uani 1 1 d .
C20A C 0.73770(11) 0.53604(12) 0.33261(8) 0.0298(3) Uani 1 1 d .
O2 O 0.92818(9) 0.66545(11) 0.31931(7) 0.0467(3) Uani 1 1 d .
H1O2 H 0.8805(17) 0.6831(17) 0.2796(12) 0.068(6) Uiso 1 1 d .
C21 C 0.93141(11) 0.57598(14) 0.42723(9) 0.0376(3) Uani 1 1 d .
C22 C 0.97486(12) 0.52774(15) 0.47349(9) 0.0390(4) Uani 1 1 d .
C23 C 0.67626(12) 0.68006(14) 0.00525(9) 0.0368(3) Uani 1 1 d .
H23 H 0.6664 0.6006 0.0088 0.044 Uiso 1 1 calc R
C24 C 0.65547(13) 0.70240(16) -0.07121(10) 0.0463(4) Uani 1 1 d .
H24 H 0.6325 0.6375 -0.1207 0.056 Uiso 1 1 calc R
C25 C 0.66815(13) 0.81888(17) -0.07542(10) 0.0495(4) Uani 1 1 d .
H25 H 0.6522 0.8323 -0.1280 0.059 Uiso 1 1 calc R
C26 C 0.70350(12) 0.91572(15) -0.00478(10) 0.0422(4) Uani 1 1 d .
H26 H 0.7110 0.9950 -0.0083 0.051 Uiso 1 1 calc R
C26A C 0.72778(11) 0.89464(13) 0.07134(9) 0.0326(3) Uani 1 1 d .
C26B C 0.77009(11) 0.97787(13) 0.15554(9) 0.0348(3) Uani 1 1 d .
C27 C 0.80186(13) 1.10252(14) 0.18453(12) 0.0496(4) Uani 1 1 d .
H27 H 0.7975 1.1492 0.1472 0.059 Uiso 1 1 calc R
C28 C 0.83995(15) 1.15702(16) 0.26914(13) 0.0585(5) Uani 1 1 d .
H28 H 0.8629 1.2420 0.2898 0.070 Uiso 1 1 calc R
C29 C 0.84515(15) 1.08950(16) 0.32420(12) 0.0560(4) Uani 1 1 d .
H29 H 0.8709 1.1288 0.3820 0.067 Uiso 1 1 calc R
C30 C 0.81324(13) 0.96552(15) 0.29590(10) 0.0444(4) Uani 1 1 d .
H30 H 0.8163 0.9192 0.3336 0.053 Uiso 1 1 calc R
C30A C 0.77678(11) 0.91071(13) 0.21149(9) 0.0321(3) Uani 1 1 d .
C31 C 0.73639(11) 0.77682(12) 0.16559(8) 0.0285(3) Uani 1 1 d .
C31A C 0.71163(10) 0.77704(12) 0.07541(8) 0.0293(3) Uani 1 1 d .
O3 O 0.82458(8) 0.71322(9) 0.18350(6) 0.0318(2) Uani 1 1 d .
H1O3 H 0.8932(17) 0.7396(16) 0.1631(11) 0.063(5) Uiso 1 1 d .
C32 C 0.62356(11) 0.72211(12) 0.18657(8) 0.0303(3) Uani 1 1 d .
C33 C 0.52631(11) 0.69149(12) 0.20179(8) 0.0312(3) Uani 1 1 d .
C34 C 0.41642(11) 0.66217(12) 0.22368(8) 0.0311(3) Uani 1 1 d .
C35 C 0.32292(11) 0.64172(12) 0.24562(8) 0.0295(3) Uani 1 1 d .
C36 C 0.22088(11) 0.61440(12) 0.28577(8) 0.0274(3) Uani 1 1 d .
O4 O 0.12046(8) 0.64810(9) 0.24643(6) 0.0358(2) Uani 1 1 d .
H1O4 H 0.0581(18) 0.6416(17) 0.2781(12) 0.073(6) Uiso 1 1 d .
C36A C 0.26131(10) 0.67758(11) 0.37866(8) 0.0271(3) Uani 1 1 d .
C37 C 0.29829(13) 0.79867(13) 0.41861(10) 0.0399(3) Uani 1 1 d .
H37 H 0.2999 0.8553 0.3882 0.048 Uiso 1 1 calc R
C38 C 0.33322(15) 0.83630(14) 0.50440(10) 0.0482(4) Uani 1 1 d .
H38 H 0.3573 0.9195 0.5332 0.058 Uiso 1 1 calc R
C39 C 0.33324(13) 0.75310(14) 0.54831(9) 0.0431(4) Uani 1 1 d .
H39 H 0.3586 0.7802 0.6069 0.052 Uiso 1 1 calc R
C40 C 0.29697(12) 0.63123(13) 0.50817(8) 0.0337(3) Uani 1 1 d .
H40 H 0.2978 0.5748 0.5386 0.040 Uiso 1 1 calc R
C40A C 0.25931(10) 0.59315(11) 0.42260(8) 0.0256(3) Uani 1 1 d .
C40B C 0.21442(10) 0.47244(11) 0.36340(8) 0.0263(3) Uani 1 1 d .
C41 C 0.19389(12) 0.36002(12) 0.37559(9) 0.0348(3) Uani 1 1 d .
H41 H 0.2097 0.3520 0.4298 0.042 Uiso 1 1 calc R
C42 C 0.14993(14) 0.25971(13) 0.30728(10) 0.0449(4) Uani 1 1 d .
H42 H 0.1346 0.1823 0.3150 0.054 Uiso 1 1 calc R
C43 C 0.12796(14) 0.27018(14) 0.22798(10) 0.0463(4) Uani 1 1 d .
H43 H 0.0984 0.2001 0.1819 0.056 Uiso 1 1 calc R
C44 C 0.14885(12) 0.38239(13) 0.21516(9) 0.0374(3) Uani 1 1 d .
H44 H 0.1345 0.3900 0.1608 0.045 Uiso 1 1 calc R
C44A C 0.19104(10) 0.48287(12) 0.28331(8) 0.0266(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 '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_3
C9A C1 C2 118.18(14) .
C9A C1 H1 120.9 .
C2 C1 H1 120.9 .
C3 C2 C1 120.70(14) .
C3 C2 H2 119.7 .
C1 C2 H2 119.7 .
C4 C3 C2 120.96(13) .
C4 C3 H3 119.5 .
C2 C3 H3 119.5 .
C3 C4 C4A 118.87(13) .
C3 C4 H4 120.6 .
C4A C4 H4 120.6 .
C4 C4A C9A 120.01(12) .
C4 C4A C4B 130.91(12) .
C9A C4A C4B 109.03(10) .
C5 C4B C8A 120.21(13) .
C5 C4B C4A 131.16(12) .
C8A C4B C4A 108.57(11) .
C6 C5 C4B 118.29(15) .
C6 C5 H5 120.9 .
C4B C5 H5 120.9 .
C7 C6 C5 121.08(15) .
C7 C6 H6 119.5 .
C5 C6 H6 119.5 .
C8 C7 C6 120.77(15) .
C8 C7 H7 119.6 .
C6 C7 H7 119.6 .
C8A C8 C7 118.42(15) .
C8A C8 H8 120.8 .
C7 C8 H8 120.8 .
C8 C8A C4B 121.21(13) .
C8 C8A C9 128.41(13) .
C4B C8A C9 110.38(11) .
O1 C9 C10 108.90(10) .
O1 C9 C8A 113.76(11) .
C10 C9 C8A 109.73(11) .
O1 C9 C9A 112.87(10) .
C10 C9 C9A 109.82(10) .
C8A C9 C9A 101.57(10) .
C1 C9A C4A 121.24(12) .
C1 C9A C9 128.64(12) .
C4A C9A C9 110.11(11) .
C9 O1 H1O1 111.0(11) .
C11 C10 C9 170.40(13) .
C10 C11 C11 179.6(2) 2_575
C20A C12 C13 118.30(15) .
C20A C12 H12 120.8 .
C13 C12 H12 120.8 .
C14 C13 C12 120.72(16) .
C14 C13 H13 119.6 .
C12 C13 H13 119.6 .
C13 C14 C15 120.98(15) .
C13 C14 H14 119.5 .
C15 C14 H14 119.5 .
C14 C15 C15A 118.60(15) .
C14 C15 H15 120.7 .
C15A C15 H15 120.7 .
C15 C15A C20A 119.86(14) .
C15 C15A C15B 131.08(13) .
C20A C15A C15B 109.01(11) .
C16 C15B C19A 120.58(14) .
C16 C15B C15A 130.44(13) .
C19A C15B C15A 108.96(12) .
C17 C16 C15B 118.67(16) .
C17 C16 H16 120.7 .
C15B C16 H16 120.7 .
C16 C17 C18 121.24(18) .
C16 C17 H17 119.4 .
C18 C17 H17 119.4 .
C17 C18 C19 120.97(17) .
C17 C18 H18 119.5 .
C19 C18 H18 119.5 .
C19A C19 C18 117.79(17) .
C19A C19 H19 121.1 .
C18 C19 H19 121.1 .
C19 C19A C15B 120.74(15) .
C19 C19A C20 129.06(14) .
C15B C19A C20 110.13(12) .
O2 C20 C21 108.54(10) .
O2 C20 C19A 113.70(11) .
C21 C20 C19A 109.50(11) .
O2 C20 C20A 115.02(11) .
C21 C20 C20A 108.18(11) .
C19A C20 C20A 101.60(10) .
C12 C20A C15A 121.48(13) .
C12 C20A C20 128.29(13) .
C15A C20A C20 110.10(12) .
C20 O2 H1O2 109.9(12) .
C22 C21 C20 170.32(13) .
C21 C22 C22 179.8(2) 2_766
C31A C23 C24 117.83(14) .
C31A C23 H23 121.1 .
C24 C23 H23 121.1 .
C25 C24 C23 120.42(16) .
C25 C24 H24 119.8 .
C23 C24 H24 119.8 .
C26 C25 C24 121.42(14) .
C26 C25 H25 119.3 .
C24 C25 H25 119.3 .
C25 C26 C26A 118.55(14) .
C25 C26 H26 120.7 .
C26A C26 H26 120.7 .
C26 C26A C31A 119.80(14) .
C26 C26A C26B 131.00(14) .
C31A C26A C26B 109.19(11) .
C27 C26B C30A 119.90(15) .
C27 C26B C26A 131.71(14) .
C30A C26B C26A 108.40(12) .
C28 C27 C26B 118.53(15) .
C28 C27 H27 120.7 .
C26B C27 H27 120.7 .
C27 C28 C29 121.11(16) .
C27 C28 H28 119.4 .
C29 C28 H28 119.4 .
C30 C29 C28 120.71(17) .
C30 C29 H29 119.6 .
C28 C29 H29 119.6 .
C30A C30 C29 118.42(15) .
C30A C30 H30 120.8 .
C29 C30 H30 120.8 .
C30 C30A C26B 121.32(14) .
C30 C30A C31 128.23(13) .
C26B C30A C31 110.43(12) .
O3 C31 C32 108.43(10) .
O3 C31 C31A 112.97(10) .
C32 C31 C31A 109.99(10) .
O3 C31 C30A 113.63(10) .
C32 C31 C30A 109.78(11) .
C31A C31 C30A 101.90(10) .
C23 C31A C26A 121.91(12) .
C23 C31A C31 128.12(12) .
C26A C31A C31 109.96(12) .
C31 O3 H1O3 109.3(11) .
C33 C32 C31 170.56(13) .
C32 C33 C34 176.47(16) .
C35 C34 C33 176.91(16) .
C34 C35 C36 169.83(13) .
O4 C36 C35 108.51(10) .
O4 C36 C44A 113.06(10) .
C35 C36 C44A 110.37(10) .
O4 C36 C36A 113.41(10) .
C35 C36 C36A 109.42(10) .
C44A C36 C36A 101.93(10) .
C36 O4 H1O4 108.3(12) .
C37 C36A C40A 121.37(13) .
C37 C36A C36 128.41(12) .
C40A C36A C36 110.20(11) .
C36A C37 C38 118.53(13) .
C36A C37 H37 120.7 .
C38 C37 H37 120.7 .
C39 C38 C37 120.41(14) .
C39 C38 H38 119.8 .
C37 C38 H38 119.8 .
C40 C39 C38 121.12(14) .
C40 C39 H39 119.4 .
C38 C39 H39 119.4 .
C39 C40 C40A 118.69(13) .
C39 C40 H40 120.7 .
C40A C40 H40 120.7 .
C40 C40A C36A 119.85(12) .
C40 C40A C40B 131.50(11) .
C36A C40A C40B 108.65(11) .
C41 C40B C44A 120.00(12) .
C41 C40B C40A 131.13(12) .
C44A C40B C40A 108.87(11) .
C42 C41 C40B 118.75(13) .
C42 C41 H41 120.6 .
C40B C41 H41 120.6 .
C43 C42 C41 121.17(14) .
C43 C42 H42 119.4 .
C41 C42 H42 119.4 .
C42 C43 C44 120.47(14) .
C42 C43 H43 119.8 .
C44 C43 H43 119.8 .
C44A C44 C43 118.54(13) .
C44A C44 H44 120.7 .
C43 C44 H44 120.7 .
C44 C44A C40B 121.06(12) .
C44 C44A C36 128.63(12) .
C40B C44A C36 110.30(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9A 1.3807(19) .
C1 C2 1.394(2) .
C1 H1 0.9500 .
C2 C3 1.381(2) .
C2 H2 0.9500 .
C3 C4 1.380(2) .
C3 H3 0.9500 .
C4 C4A 1.3885(18) .
C4 H4 0.9500 .
C4A C9A 1.3924(17) .
C4A C4B 1.4677(18) .
C4B C5 1.3889(19) .
C4B C8A 1.3933(18) .
C5 C6 1.388(2) .
C5 H5 0.9500 .
C6 C7 1.383(3) .
C6 H6 0.9500 .
C7 C8 1.383(3) .
C7 H7 0.9500 .
C8 C8A 1.380(2) .
C8 H8 0.9500 .
C8A C9 1.5264(19) .
C9 O1 1.4282(14) .
C9 C10 1.4783(17) .
C9 C9A 1.5269(17) .
O1 H1O1 0.899(19) .
C10 C11 1.1992(18) .
C11 C11 1.382(2) 2_575
C12 C20A 1.377(2) .
C12 C13 1.387(2) .
C12 H12 0.9500 .
C13 C14 1.382(3) .
C13 H13 0.9500 .
C14 C15 1.384(2) .
C14 H14 0.9500 .
C15 C15A 1.3899(19) .
C15 H15 0.9500 .
C15A C20A 1.3916(18) .
C15A C15B 1.460(2) .
C15B C16 1.390(2) .
C15B C19A 1.3941(19) .
C16 C17 1.371(3) .
C16 H16 0.9500 .
C17 C18 1.377(3) .
C17 H17 0.9500 .
C18 C19 1.402(3) .
C18 H18 0.9500 .
C19 C19A 1.386(2) .
C19 H19 0.9500 .
C19A C20 1.526(2) .
C20 O2 1.4244(15) .
C20 C21 1.4739(17) .
C20 C20A 1.5282(19) .
O2 H1O2 0.90(2) .
C21 C22 1.1984(19) .
C22 C22 1.377(3) 2_766
C23 C31A 1.378(2) .
C23 C24 1.3947(19) .
C23 H23 0.9500 .
C24 C25 1.388(2) .
C24 H24 0.9500 .
C25 C26 1.382(2) .
C25 H25 0.9500 .
C26 C26A 1.3853(19) .
C26 H26 0.9500 .
C26A C31A 1.3972(19) .
C26A C26B 1.470(2) .
C26B C27 1.392(2) .
C26B C30A 1.3975(19) .
C27 C28 1.386(3) .
C27 H27 0.9500 .
C28 C29 1.387(3) .
C28 H28 0.9500 .
C29 C30 1.384(2) .
C29 H29 0.9500 .
C30 C30A 1.383(2) .
C30 H30 0.9500 .
C30A C31 1.5268(19) .
C31 O3 1.4310(14) .
C31 C32 1.4712(17) .
C31 C31A 1.5257(17) .
O3 H1O3 0.942(19) .
C32 C33 1.1966(18) .
C33 C34 1.3794(18) .
C34 C35 1.1953(18) .
C35 C36 1.4732(17) .
C36 O4 1.4316(14) .
C36 C44A 1.5233(18) .
C36 C36A 1.5273(18) .
O4 H1O4 0.97(2) .
C36A C37 1.3758(19) .
C36A C40A 1.3990(17) .
C37 C38 1.389(2) .
C37 H37 0.9500 .
C38 C39 1.387(2) .
C38 H38 0.9500 .
C39 C40 1.384(2) .
C39 H39 0.9500 .
C40 C40A 1.3874(18) .
C40 H40 0.9500 .
C40A C40B 1.4702(18) .
C40B C41 1.3866(18) .
C40B C44A 1.3969(17) .
C41 C42 1.384(2) .
C41 H41 0.9500 .
C42 C43 1.383(2) .
C42 H42 0.9500 .
C43 C44 1.389(2) .
C43 H43 0.9500 .
C44 C44A 1.383(2) .
C44 H44 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H1O4 O2 0.97(2) 1.80(2) 2.7277(13) 160.3(17) 1_455
O3 H1O3 O1 0.942(19) 1.779(19) 2.6980(12) 164.2(17) 1_655
O2 H1O2 O3 0.90(2) 1.82(2) 2.6925(13) 161.5(18) .
O1 H1O1 O4 0.899(19) 1.852(19) 2.7275(12) 163.8(17) .
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
C9A C1 C2 C3 0.8(2)
C1 C2 C3 C4 -1.0(2)
C2 C3 C4 C4A -0.3(2)
C3 C4 C4A C9A 1.81(19)
C3 C4 C4A C4B -175.34(13)
C4 C4A C4B C5 0.5(2)
C9A C4A C4B C5 -176.91(13)
C4 C4A C4B C8A 177.68(12)
C9A C4A C4B C8A 0.29(13)
C8A C4B C5 C6 -1.23(19)
C4A C4B C5 C6 175.71(13)
C4B C5 C6 C7 0.2(2)
C5 C6 C7 C8 0.7(3)
C6 C7 C8 C8A -0.6(2)
C7 C8 C8A C4B -0.4(2)
C7 C8 C8A C9 179.95(13)
C5 C4B C8A C8 1.36(19)
C4A C4B C8A C8 -176.21(12)
C5 C4B C8A C9 -178.97(11)
C4A C4B C8A C9 3.46(13)
C8 C8A C9 O1 52.62(17)
C4B C8A C9 O1 -127.02(11)
C8 C8A C9 C10 -69.64(16)
C4B C8A C9 C10 110.72(11)
C8 C8A C9 C9A 174.19(13)
C4B C8A C9 C9A -5.45(12)
C2 C1 C9A C4A 0.77(19)
C2 C1 C9A C9 -179.75(12)
C4 C4A C9A C1 -2.07(18)
C4B C4A C9A C1 175.65(11)
C4 C4A C9A C9 178.36(11)
C4B C4A C9A C9 -3.92(13)
O1 C9 C9A C1 -51.73(17)
C10 C9 C9A C1 69.98(16)
C8A C9 C9A C1 -173.92(12)
O1 C9 C9A C4A 127.80(11)
C10 C9 C9A C4A -110.49(12)
C8A C9 C9A C4A 5.62(12)
C20A C12 C13 C14 -1.2(2)
C12 C13 C14 C15 2.2(2)
C13 C14 C15 C15A -0.9(2)
C14 C15 C15A C20A -1.35(19)
C14 C15 C15A C15B -178.77(13)
C15 C15A C15B C16 -2.6(2)
C20A C15A C15B C16 179.76(13)
C15 C15A C15B C19A 175.63(13)
C20A C15A C15B C19A -2.00(14)
C19A C15B C16 C17 -0.1(2)
C15A C15B C16 C17 177.93(14)
C15B C16 C17 C18 0.2(2)
C16 C17 C18 C19 -0.3(3)
C17 C18 C19 C19A 0.4(2)
C18 C19 C19A C15B -0.3(2)
C18 C19 C19A C20 -176.97(13)
C16 C15B C19A C19 0.23(19)
C15A C15B C19A C19 -178.20(12)
C16 C15B C19A C20 177.44(12)
C15A C15B C19A C20 -1.00(14)
C19 C19A C20 O2 -55.67(18)
C15B C19A C20 O2 127.42(11)
C19 C19A C20 C21 65.92(17)
C15B C19A C20 C21 -110.99(12)
C19 C19A C20 C20A -179.84(13)
C15B C19A C20 C20A 3.26(13)
C13 C12 C20A C15A -1.1(2)
C13 C12 C20A C20 174.31(13)
C15 C15A C20A C12 2.37(18)
C15B C15A C20A C12 -179.68(11)
C15 C15A C20A C20 -173.76(11)
C15B C15A C20A C20 4.18(13)
O2 C20 C20A C12 56.42(18)
C21 C20 C20A C12 -65.08(17)
C19A C20 C20A C12 179.70(13)
O2 C20 C20A C15A -127.78(12)
C21 C20 C20A C15A 110.72(12)
C19A C20 C20A C15A -4.50(12)
C31A C23 C24 C25 -1.2(2)
C23 C24 C25 C26 1.1(2)
C24 C25 C26 C26A 0.7(2)
C25 C26 C26A C31A -2.5(2)
C25 C26 C26A C26B 177.79(13)
C26 C26A C26B C27 -2.1(2)
C31A C26A C26B C27 178.20(14)
C26 C26A C26B C30A 178.18(13)
C31A C26A C26B C30A -1.55(14)
C30A C26B C27 C28 0.2(2)
C26A C26B C27 C28 -179.57(14)
C26B C27 C28 C29 -0.8(2)
C27 C28 C29 C30 0.5(3)
C28 C29 C30 C30A 0.4(2)
C29 C30 C30A C26B -1.0(2)
C29 C30 C30A C31 -179.36(13)
C27 C26B C30A C30 0.75(19)
C26A C26B C30A C30 -179.47(12)
C27 C26B C30A C31 179.37(11)
C26A C26B C30A C31 -0.85(14)
C30 C30A C31 O3 -57.02(17)
C26B C30A C31 O3 124.48(11)
C30 C30A C31 C32 64.59(16)
C26B C30A C31 C32 -113.91(12)
C30 C30A C31 C31A -178.86(13)
C26B C30A C31 C31A 2.64(13)
C24 C23 C31A C26A -0.61(19)
C24 C23 C31A C31 178.14(12)
C26 C26A C31A C23 2.50(19)
C26B C26A C31A C23 -177.74(11)
C26 C26A C31A C31 -176.45(11)
C26B C26A C31A C31 3.31(14)
O3 C31 C31A C23 55.25(17)
C32 C31 C31A C23 -66.06(16)
C30A C31 C31A C23 177.54(12)
O3 C31 C31A C26A -125.88(11)
C32 C31 C31A C26A 112.81(12)
C30A C31 C31A C26A -3.59(13)
O4 C36 C36A C37 -57.40(16)
C35 C36 C36A C37 63.90(16)
C44A C36 C36A C37 -179.25(12)
O4 C36 C36A C40A 123.97(11)
C35 C36 C36A C40A -114.73(11)
C44A C36 C36A C40A 2.12(12)
C40A C36A C37 C38 -0.5(2)
C36 C36A C37 C38 -178.96(13)
C36A C37 C38 C39 1.5(2)
C37 C38 C39 C40 -1.0(2)
C38 C39 C40 C40A -0.5(2)
C39 C40 C40A C36A 1.48(18)
C39 C40 C40A C40B -178.83(13)
C37 C36A C40A C40 -1.01(18)
C36 C36A C40A C40 177.73(10)
C37 C36A C40A C40B 179.24(11)
C36 C36A C40A C40B -2.02(13)
C40 C40A C40B C41 1.5(2)
C36A C40A C40B C41 -178.79(13)
C40 C40A C40B C44A -178.67(12)
C36A C40A C40B C44A 1.04(13)
C44A C40B C41 C42 -0.15(19)
C40A C40B C41 C42 179.67(13)
C40B C41 C42 C43 0.8(2)
C41 C42 C43 C44 -0.5(2)
C42 C43 C44 C44A -0.5(2)
C43 C44 C44A C40B 1.13(19)
C43 C44 C44A C36 179.89(12)
C41 C40B C44A C44 -0.82(18)
C40A C40B C44A C44 179.32(11)
C41 C40B C44A C36 -179.78(11)
C40A C40B C44A C36 0.36(13)
O4 C36 C44A C44 57.58(17)
C35 C36 C44A C44 -64.17(16)
C36A C36 C44A C44 179.67(12)
O4 C36 C44A C40B -123.56(11)
C35 C36 C44A C40B 114.69(12)
C36A C36 C44A C40B -1.47(12)
