#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/50/1505039.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_1505039
loop_
_publ_author_name
'Schmid, Wolfgang F.'
'John, Roland O.'
'Mühlgassner, Gerhard'
'Heffeter, Petra'
'Jakupec, Michael A.'
'Galanski, Markus'
'Berger, Walter'
'Arion, Vladimir B.'
'Keppler, Bernhard K.'
_publ_section_title
;
 Metal-based paullones as putative CDK inhibitors for antitumor
 chemotherapy.
;
_journal_issue                   25
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              6343
_journal_page_last               6355
_journal_paper_doi               10.1021/jm701042w
_journal_volume                  50
_journal_year                    2007
_chemical_formula_sum            'C36 H43 Cl2 N5 O4 Ru'
_chemical_formula_weight         781.72
_chemical_name_systematic
; 
(hapto⁶-p-Cymene){9-nitro-6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12-
dihydroindolo[3,2-d][1]benzazepine}chlororuthenium(II) chloride
diethanol solvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.421(2)
_cell_angle_beta                 108.122(2)
_cell_angle_gamma                118.054(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2485(4)
_cell_length_b                   12.6418(5)
_cell_length_c                   14.3132(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1780.65(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            72958
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_correction_T_min  0.8420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6977
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0280
_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)+(0.0327P)²+1.5055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                6223
_reflns_number_total             6977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm701042w-file003.cif
_cod_data_source_block           wosc411(E-3a)
_cod_original_cell_volume        1780.64(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505039
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_assembly
_atom_site_disorder_group
Ru1 Ru 0.788116(16) -0.062126(15) 0.178678(12) 0.01171(6) Uani 1 1 d . . .
Cl1 Cl 0.85050(5) 0.04142(5) 0.05504(4) 0.01868(12) Uani 1 1 d . . .
Cl2 Cl 0.59197(6) 0.46463(5) 0.22603(4) 0.02469(13) Uani 1 1 d . . .
N1 N 1.11645(17) 0.40794(16) 0.59429(13) 0.0158(4) Uani 1 1 d . . .
H100 H 1.2019 0.4438 0.6364 0.019 Uiso 1 1 calc R . .
N2 N 0.98077(17) 0.23529(16) 0.27643(13) 0.0163(4) Uani 1 1 d . . .
H200 H 0.9788 0.1819 0.2308 0.020 Uiso 1 1 calc R . .
N3 N 0.76297(17) 0.08140(16) 0.23261(13) 0.0126(4) Uani 1 1 d . . .
N4 N 0.58915(17) -0.12395(16) 0.08356(13) 0.0144(4) Uani 1 1 d . . .
N5 N 0.6401(2) 0.22572(18) 0.64947(15) 0.0232(4) Uani 1 1 d . . .
O1 O 0.64154(18) 0.23770(17) 0.73620(13) 0.0311(4) Uani 1 1 d . . .
O2 O 0.53553(17) 0.17324(17) 0.57112(14) 0.0332(4) Uani 1 1 d . . .
O3 O 0.51759(17) 0.21618(16) 0.28521(14) 0.0287(4) Uani 1 1 d . . .
H300 H 0.5329 0.2800 0.2650 0.043 Uiso 1 1 calc R . .
C1 C 0.7691(2) 0.2759(2) 0.63886(17) 0.0186(5) Uani 1 1 d . . .
C2 C 0.8879(2) 0.3285(2) 0.72843(17) 0.0208(5) Uani 1 1 d . . .
H2A H 0.8837 0.3322 0.7937 0.025 Uiso 1 1 calc R . .
C3 C 1.0104(2) 0.3749(2) 0.72090(17) 0.0201(5) Uani 1 1 d . . .
H3 H 1.0921 0.4099 0.7803 0.024 Uiso 1 1 calc R . .
C4 C 1.0108(2) 0.36876(19) 0.62283(16) 0.0158(4) Uani 1 1 d . . .
C5 C 1.0681(2) 0.38245(19) 0.48833(16) 0.0145(4) Uani 1 1 d . . .
C6 C 1.1564(2) 0.41208(19) 0.43437(16) 0.0147(4) Uani 1 1 d . . .
C7 C 1.2931(2) 0.5082(2) 0.48436(17) 0.0183(5) Uani 1 1 d . . .
H7 H 1.3253 0.5567 0.5525 0.022 Uiso 1 1 calc R . .
C8 C 1.3819(2) 0.5342(2) 0.43745(18) 0.0216(5) Uani 1 1 d . . .
H8 H 1.4741 0.5994 0.4733 0.026 Uiso 1 1 calc R . .
C9 C 1.3358(2) 0.4648(2) 0.33776(19) 0.0242(5) Uani 1 1 d . . .
H9 H 1.3967 0.4819 0.3052 0.029 Uiso 1 1 calc R . .
C10 C 1.2015(2) 0.3709(2) 0.28585(18) 0.0210(5) Uani 1 1 d . . .
H10 H 1.1702 0.3245 0.2172 0.025 Uiso 1 1 calc R . .
C11 C 1.1106(2) 0.34291(19) 0.33291(16) 0.0154(4) Uani 1 1 d . . .
C12 C 0.8580(2) 0.19802(19) 0.27890(15) 0.0140(4) Uani 1 1 d . . .
C13 C 0.6215(2) 0.03400(19) 0.21628(16) 0.0142(4) Uani 1 1 d . . .
H13A H 0.6033 0.1024 0.2139 0.017 Uiso 1 1 calc R . .
H13B H 0.6035 0.0008 0.2733 0.017 Uiso 1 1 calc R . .
C14 C 0.5323(2) -0.06791(19) 0.11652(15) 0.0136(4) Uani 1 1 d . . .
C15 C 0.4000(2) -0.1032(2) 0.06148(16) 0.0164(4) Uani 1 1 d . . .
H15 H 0.3617 -0.0624 0.0859 0.020 Uiso 1 1 calc R . .
C16 C 0.3236(2) -0.1989(2) -0.02986(16) 0.0189(5) Uani 1 1 d . . .
H16 H 0.2318 -0.2256 -0.0682 0.023 Uiso 1 1 calc R . .
C17 C 0.3828(2) -0.2546(2) -0.06430(16) 0.0196(5) Uani 1 1 d . . .
H17 H 0.3325 -0.3198 -0.1270 0.024 Uiso 1 1 calc R . .
C18 C 0.5159(2) -0.2146(2) -0.00659(16) 0.0176(5) Uani 1 1 d . . .
H18 H 0.5570 -0.2519 -0.0311 0.021 Uiso 1 1 calc R . .
C19 C 0.8452(2) 0.29419(19) 0.33655(16) 0.0151(4) Uani 1 1 d . . .
H19A H 0.7494 0.2599 0.3252 0.018 Uiso 1 1 calc R . .
H19B H 0.8763 0.3694 0.3119 0.018 Uiso 1 1 calc R . .
C20 C 0.9302(2) 0.32841(19) 0.44868(16) 0.0144(4) Uani 1 1 d . . .
C21 C 0.8904(2) 0.31720(18) 0.53254(16) 0.0144(4) Uani 1 1 d . . .
C22 C 0.7662(2) 0.26898(19) 0.54123(17) 0.0160(4) Uani 1 1 d . . .
H22 H 0.6836 0.2331 0.4825 0.019 Uiso 1 1 calc R . .
C23 C 0.9181(2) -0.1395(2) 0.17431(17) 0.0183(5) Uani 1 1 d . . .
C24 C 0.9861(2) -0.0355(2) 0.26375(16) 0.0173(4) Uani 1 1 d . . .
H24 H 1.0741 0.0327 0.2779 0.021 Uiso 1 1 calc R . .
C25 C 0.9238(2) -0.0334(2) 0.33066(16) 0.0149(4) Uani 1 1 d . . .
H25 H 0.9706 0.0370 0.3892 0.018 Uiso 1 1 calc R . .
C26 C 0.7920(2) -0.13405(19) 0.31345(15) 0.0142(4) Uani 1 1 d . . .
C27 C 0.7250(2) -0.2338(2) 0.22299(16) 0.0161(4) Uani 1 1 d . . .
H27 H 0.6353 -0.3001 0.2070 0.019 Uiso 1 1 calc R . .
C28 C 0.7873(2) -0.2381(2) 0.15495(17) 0.0179(5) Uani 1 1 d . . .
H28 H 0.7403 -0.3081 0.0961 0.021 Uiso 1 1 calc R . .
C29 C 0.9831(2) -0.1381(2) 0.10104(18) 0.0249(5) Uani 1 1 d . . .
H29A H 1.0454 -0.1670 0.1256 0.037 Uiso 1 1 calc R . .
H29B H 1.0332 -0.0527 0.0966 0.037 Uiso 1 1 calc R . .
H29C H 0.9132 -0.1936 0.0330 0.037 Uiso 1 1 calc R . .
C30 C 0.7244(2) -0.1362(2) 0.38607(16) 0.0158(4) Uani 1 1 d . . .
H30 H 0.6268 -0.1695 0.3439 0.019 Uiso 1 1 calc R . .
C31 C 0.7842(2) -0.0077(2) 0.45856(16) 0.0184(5) Uani 1 1 d . . .
H31A H 0.7356 -0.0164 0.5032 0.028 Uiso 1 1 calc R . .
H31B H 0.7751 0.0484 0.4183 0.028 Uiso 1 1 calc R . .
H31C H 0.8801 0.0271 0.5007 0.028 Uiso 1 1 calc R . .
C32 C 0.7316(2) -0.2277(2) 0.44729(17) 0.0212(5) Uani 1 1 d . . .
H32A H 0.6879 -0.2305 0.4946 0.032 Uiso 1 1 calc R . .
H32B H 0.8265 -0.1997 0.4864 0.032 Uiso 1 1 calc R . .
H32C H 0.6851 -0.3114 0.4000 0.032 Uiso 1 1 calc R . .
C33 C 0.3850(3) 0.1550(3) 0.2828(3) 0.0382(7) Uani 1 1 d . . .
H33A H 0.3188 0.1376 0.2135 0.046 Uiso 1 1 calc R . .
H33B H 0.3790 0.2095 0.3327 0.046 Uiso 1 1 calc R . .
C34 C 0.3534(3) 0.0353(2) 0.30902(19) 0.0289(6) Uani 1 1 d . . .
H34A H 0.2622 -0.0069 0.3080 0.043 Uiso 1 1 calc R . .
H34B H 0.4192 0.0531 0.3776 0.043 Uiso 1 1 calc R . .
H34C H 0.3580 -0.0189 0.2587 0.043 Uiso 1 1 calc R . .
O4 O 0.3016(2) 0.4003(2) 0.08470(18) 0.0413(4) Uiso 0.87 1 d PD A 1
H4 H 0.3796 0.4150 0.1174 0.062 Uiso 0.87 1 calc PR A 1
C35 C 0.3071(3) 0.5155(3) 0.0848(3) 0.0413(4) Uiso 0.87 1 d PD A 1
H35A H 0.3573 0.5576 0.0438 0.050 Uiso 0.87 1 calc PR A 1
H35B H 0.3561 0.5712 0.1559 0.050 Uiso 0.87 1 calc PR A 1
C36 C 0.1702(3) 0.4929(3) 0.0413(3) 0.0413(4) Uiso 0.87 1 d PD A 1
H36A H 0.1755 0.5729 0.0426 0.062 Uiso 0.87 1 calc PR A 1
H36B H 0.1207 0.4513 0.0820 0.062 Uiso 0.87 1 calc PR A 1
H36C H 0.1227 0.4395 -0.0297 0.062 Uiso 0.87 1 calc PR A 1
O4X O 0.4626(13) 0.4926(14) 0.0210(11) 0.0413(4) Uiso 0.13 1 d PD . 2
H4X H 0.5238 0.4860 0.0635 0.062 Uiso 0.13 1 d PR . 2
C35X C 0.3552(17) 0.466(2) 0.0576(13) 0.0413(4) Uiso 0.13 1 d PD B 2
H35C H 0.3916 0.5268 0.1246 0.050 Uiso 0.13 1 calc PR B 2
H35D H 0.3141 0.3806 0.0652 0.050 Uiso 0.13 1 calc PR B 2
C36X C 0.2510(16) 0.479(2) -0.0250(16) 0.0413(4) Uiso 0.13 1 d PD B 2
H36D H 0.2144 0.5182 0.0076 0.062 Uiso 0.13 1 calc PR B 2
H36E H 0.1774 0.3960 -0.0713 0.062 Uiso 0.13 1 calc PR B 2
H36F H 0.2947 0.5312 -0.0643 0.062 Uiso 0.13 1 calc PR B 2
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'
O O 0.0106 0.0060 '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'
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
N4 Ru1 N3 76.87(7) .
N4 Ru1 C25 145.49(7) .
N3 Ru1 C25 91.63(7) .
N4 Ru1 C27 91.68(7) .
N3 Ru1 C27 124.43(7) .
C25 Ru1 C27 67.99(8) .
N4 Ru1 C24 168.31(7) .
N3 Ru1 C24 114.67(7) .
C25 Ru1 C24 37.64(8) .
C27 Ru1 C24 80.21(8) .
N4 Ru1 C26 109.66(7) .
N3 Ru1 C26 95.43(7) .
C25 Ru1 C26 38.28(8) .
C27 Ru1 C26 37.69(8) .
C24 Ru1 C26 68.68(8) .
N4 Ru1 C28 101.27(7) .
N3 Ru1 C28 162.31(7) .
C25 Ru1 C28 80.02(8) .
C27 Ru1 C28 37.92(8) .
C24 Ru1 C28 67.19(8) .
C26 Ru1 C28 68.38(8) .
N4 Ru1 C23 131.12(7) .
N3 Ru1 C23 151.44(7) .
C25 Ru1 C23 68.06(8) .
C27 Ru1 C23 67.73(8) .
C24 Ru1 C23 37.72(8) .
C26 Ru1 C23 81.08(8) .
C28 Ru1 C23 36.80(8) .
N4 Ru1 Cl1 86.28(5) .
N3 Ru1 Cl1 88.11(5) .
C25 Ru1 Cl1 126.28(6) .
C27 Ru1 Cl1 146.03(6) .
C24 Ru1 Cl1 95.71(6) .
C26 Ru1 Cl1 164.06(6) .
C28 Ru1 Cl1 109.42(6) .
C23 Ru1 Cl1 88.37(6) .
C4 N1 C5 109.21(17) .
C12 N2 C11 132.45(18) .
C12 N3 C13 122.07(17) .
C12 N3 Ru1 126.26(14) .
C13 N3 Ru1 111.62(12) .
C14 N4 C18 119.08(18) .
C14 N4 Ru1 116.33(13) .
C18 N4 Ru1 124.59(15) .
O2 N5 O1 123.11(19) .
O2 N5 C1 118.24(19) .
O1 N5 C1 118.6(2) .
C22 C1 C2 124.1(2) .
C22 C1 N5 117.8(2) .
C2 C1 N5 118.1(2) .
C3 C2 C1 119.5(2) .
C2 C3 C4 117.8(2) .
N1 C4 C3 129.6(2) .
N1 C4 C21 107.93(18) .
C3 C4 C21 122.4(2) .
C20 C5 N1 108.94(18) .
C20 C5 C6 128.69(19) .
N1 C5 C6 122.37(18) .
C7 C6 C11 118.0(2) .
C7 C6 C5 120.27(19) .
C11 C6 C5 121.70(18) .
C8 C7 C6 121.9(2) .
C7 C8 C9 119.7(2) .
C10 C9 C8 119.9(2) .
C9 C10 C11 121.0(2) .
C10 C11 C6 119.60(19) .
C10 C11 N2 115.25(19) .
C6 C11 N2 124.72(19) .
N3 C12 N2 116.87(19) .
N3 C12 C19 125.81(19) .
N2 C12 C19 117.31(18) .
N3 C13 C14 108.04(16) .
N4 C14 C15 121.61(19) .
N4 C14 C13 115.80(18) .
C15 C14 C13 122.59(19) .
C14 C15 C16 119.2(2) .
C17 C16 C15 119.0(2) .
C16 C17 C18 119.2(2) .
N4 C18 C17 121.8(2) .
C12 C19 C20 108.55(17) .
C5 C20 C21 107.37(18) .
C5 C20 C19 123.32(19) .
C21 C20 C19 129.28(19) .
C22 C21 C4 119.15(19) .
C22 C21 C20 134.3(2) .
C4 C21 C20 106.54(18) .
C1 C22 C21 117.0(2) .
C28 C23 C24 118.3(2) .
C28 C23 C29 121.6(2) .
C24 C23 C29 120.0(2) .
C28 C23 Ru1 70.63(12) .
C24 C23 Ru1 69.29(12) .
C29 C23 Ru1 128.90(16) .
C25 C24 C23 120.5(2) .
C25 C24 Ru1 69.98(12) .
C23 C24 Ru1 72.99(12) .
C24 C25 C26 122.00(19) .
C24 C25 Ru1 72.38(12) .
C26 C25 Ru1 72.64(11) .
C27 C26 C25 116.47(19) .
C27 C26 C30 120.40(19) .
C25 C26 C30 123.13(18) .
C27 C26 Ru1 69.66(12) .
C25 C26 Ru1 69.08(12) .
C30 C26 Ru1 131.59(14) .
C26 C27 C28 122.2(2) .
C26 C27 Ru1 72.65(12) .
C28 C27 Ru1 72.81(12) .
C23 C28 C27 120.5(2) .
C23 C28 Ru1 72.57(12) .
C27 C28 Ru1 69.27(12) .
C26 C30 C31 114.06(18) .
C26 C30 C32 108.42(18) .
C31 C30 C32 110.53(17) .
O3 C33 C34 109.3(2) .
O4 C35 C36 110.4(3) .
O4X O4X C35X 171.7(19) 2_665
O4X C35X C36X 105.0(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N4 2.0849(17) .
Ru1 N3 2.0956(17) .
Ru1 C25 2.159(2) .
Ru1 C27 2.167(2) .
Ru1 C24 2.190(2) .
Ru1 C26 2.206(2) .
Ru1 C28 2.213(2) .
Ru1 C23 2.238(2) .
Ru1 Cl1 2.4015(5) .
N1 C4 1.361(3) .
N1 C5 1.387(3) .
N2 C12 1.361(3) .
N2 C11 1.411(3) .
N3 C12 1.300(3) .
N3 C13 1.470(3) .
N4 C14 1.347(3) .
N4 C18 1.348(3) .
N5 O2 1.227(3) .
N5 O1 1.230(2) .
N5 C1 1.465(3) .
O3 C33 1.419(3) .
C1 C22 1.380(3) .
C1 C2 1.404(3) .
C2 C3 1.376(3) .
C3 C4 1.400(3) .
C4 C21 1.422(3) .
C5 C20 1.374(3) .
C5 C6 1.449(3) .
C6 C7 1.403(3) .
C6 C11 1.407(3) .
C7 C8 1.379(3) .
C8 C9 1.386(3) .
C9 C10 1.380(3) .
C10 C11 1.400(3) .
C12 C19 1.502(3) .
C13 C14 1.500(3) .
C14 C15 1.381(3) .
C15 C16 1.387(3) .
C16 C17 1.379(3) .
C17 C18 1.380(3) .
C19 C20 1.501(3) .
C20 C21 1.425(3) .
C21 C22 1.400(3) .
C23 C28 1.405(3) .
C23 C24 1.432(3) .
C23 C29 1.498(3) .
C24 C25 1.403(3) .
C25 C26 1.432(3) .
C26 C27 1.413(3) .
C26 C30 1.512(3) .
C27 C28 1.424(3) .
C30 C31 1.530(3) .
C30 C32 1.534(3) .
C33 C34 1.492(4) .
O4 C35 1.425(4) .
C35 C36 1.466(4) .
O4X O4X 1.20(2) 2_665
O4X C35X 1.471(10) .
C35X C36X 1.532(10) .
