#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/24/4332455.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332455
loop_
_publ_author_name
'Liu, Lihua'
'Zakharov, Lev N.'
'Golen, James A.'
'Rheingold, Arnold L.'
'Watson, William H.'
'Hanna, Tracy A.'
_publ_section_title
;
 Molybdocalixarene Structure Control via Rim Deprotonation. Synthesis,
 Characterization, and Crystal Structures of Calix[4]arene Mo(VI) Monooxo
 Complexes and Calix[4]arene Alkali Metal/Mo(VI) Dioxo Complexes
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4247
_journal_page_last               4260
_journal_paper_doi               10.1021/ic060404d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C68 H90 K2 Mo O12'
_chemical_formula_weight         1273.54
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.1550(10)
_cell_angle_beta                 105.5130(10)
_cell_angle_gamma                112.4380(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1548(7)
_cell_length_b                   14.1043(8)
_cell_length_c                   22.5902(13)
_cell_measurement_reflns_used    7967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.81
_cell_volume                     3368.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20640
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         14479
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0983P)²+7.2415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                13217
_reflns_number_total             14479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060404dsup1.cif
_cod_data_source_block           tcu25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C68 H90 K2 Mo1 O12'
_cod_database_code               4332455
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
Mo1 Mo 0.53281(2) 0.14283(2) 0.132331(12) 0.02035(10) Uani 1 1 d . . .
K1 K 0.56430(7) 0.15818(6) -0.01905(3) 0.02803(17) Uani 1 1 d . . .
K2 K 0.46427(8) 0.09560(7) 0.29251(4) 0.03221(18) Uani 1 1 d . . .
O1 O 0.6989(2) 0.15052(19) 0.18494(11) 0.0239(5) Uani 1 1 d . . .
O2 O 0.4635(2) 0.02630(17) 0.18173(10) 0.0208(4) Uani 1 1 d . . .
O3 O 0.3558(2) 0.12943(19) 0.10882(11) 0.0258(5) Uani 1 1 d . . .
O4 O 0.5448(2) 0.22088(18) 0.21773(11) 0.0228(5) Uani 1 1 d . . .
O5 O 0.5932(2) 0.25511(19) 0.10500(12) 0.0285(5) Uani 1 1 d . . .
O6 O 0.5057(2) 0.04561(19) 0.07048(11) 0.0261(5) Uani 1 1 d . . .
O7 O 0.7946(3) 0.1821(4) 0.04539(17) 0.0635(10) Uani 1 1 d D . .
O8 O 0.3738(4) 0.2242(3) -0.04188(17) 0.0599(10) Uani 1 1 d . . .
O9 O 0.5166(4) 0.2210(3) 0.40523(15) 0.0530(8) Uani 1 1 d . . .
O10 O 0.3620(4) -0.0885(3) 0.3321(2) 0.0748(12) Uani 1 1 d . E .
C1 C 0.7199(3) 0.1369(3) 0.24444(15) 0.0228(6) Uani 1 1 d . . .
C2 C 0.7694(3) 0.2230(3) 0.29527(17) 0.0260(7) Uani 1 1 d . . .
C3 C 0.7890(3) 0.2062(3) 0.35629(16) 0.0287(7) Uani 1 1 d . . .
H3A H 0.8311 0.2685 0.3922 0.034 Uiso 1 1 calc R . .
C4 C 0.7625(3) 0.1067(3) 0.36950(16) 0.0292(7) Uani 1 1 d . . .
C5 C 0.7127(3) 0.0225(3) 0.31809(16) 0.0268(7) Uani 1 1 d . . .
H5A H 0.6982 -0.0491 0.3263 0.032 Uiso 1 1 calc R . .
C6 C 0.6911(3) 0.0351(3) 0.25648(16) 0.0244(7) Uani 1 1 d . . .
C7 C 0.7916(4) 0.0879(4) 0.43686(18) 0.0401(9) Uani 1 1 d . . .
C8 C 0.8383(6) 0.1886(5) 0.4862(2) 0.0589(13) Uani 1 1 d . . .
H8A H 0.9154 0.2416 0.4825 0.088 Uiso 1 1 calc R . .
H8B H 0.8562 0.1735 0.5283 0.088 Uiso 1 1 calc R . .
H8C H 0.7734 0.2153 0.4793 0.088 Uiso 1 1 calc R . .
C9 C 0.8937(7) 0.0476(7) 0.4490(3) 0.082(2) Uani 1 1 d . . .
H9A H 0.9698 0.0997 0.4441 0.123 Uiso 1 1 calc R . .
H9B H 0.8639 -0.0185 0.4189 0.123 Uiso 1 1 calc R . .
H9C H 0.9130 0.0357 0.4919 0.123 Uiso 1 1 calc R . .
C10 C 0.6724(6) 0.0075(5) 0.4451(3) 0.0668(16) Uani 1 1 d . . .
H10A H 0.6399 -0.0581 0.4141 0.100 Uiso 1 1 calc R . .
H10B H 0.6084 0.0353 0.4389 0.100 Uiso 1 1 calc R . .
H10C H 0.6926 -0.0060 0.4876 0.100 Uiso 1 1 calc R . .
C11 C 0.6455(3) -0.0575(3) 0.20286(16) 0.0267(7) Uani 1 1 d . . .
H11A H 0.6857 -0.1040 0.2180 0.032 Uiso 1 1 calc R . .
H11B H 0.6773 -0.0306 0.1689 0.032 Uiso 1 1 calc R . .
C12 C 0.5049(3) -0.1248(3) 0.17380(15) 0.0244(6) Uani 1 1 d . . .
C13 C 0.4213(3) -0.0764(3) 0.16138(15) 0.0221(6) Uani 1 1 d . . .
C14 C 0.2928(3) -0.1382(3) 0.12709(16) 0.0266(7) Uani 1 1 d . . .
C15 C 0.2503(3) -0.2467(3) 0.10961(18) 0.0319(8) Uani 1 1 d . . .
H15A H 0.1634 -0.2882 0.0874 0.038 Uiso 1 1 calc R . .
C16 C 0.3302(4) -0.2967(3) 0.12339(19) 0.0341(8) Uani 1 1 d . . .
C17 C 0.4585(4) -0.2331(3) 0.15531(17) 0.0299(7) Uani 1 1 d . . .
H17A H 0.5153 -0.2651 0.1645 0.036 Uiso 1 1 calc R . .
C18 C 0.2803(5) -0.4168(3) 0.1066(3) 0.0546(13) Uani 1 1 d . . .
C19 C 0.2417(7) -0.4584(5) 0.1639(4) 0.084(2) Uani 1 1 d . . .
H19A H 0.2086 -0.5351 0.1552 0.127 Uiso 1 1 calc R . .
H19B H 0.1768 -0.4373 0.1701 0.127 Uiso 1 1 calc R . .
H19C H 0.3158 -0.4284 0.2020 0.127 Uiso 1 1 calc R . .
C20 C 0.3811(6) -0.4524(4) 0.1032(4) 0.0733(18) Uani 1 1 d . . .
H20A H 0.4110 -0.4293 0.0685 0.110 Uiso 1 1 calc R . .
H20B H 0.3463 -0.5291 0.0960 0.110 Uiso 1 1 calc R . .
H20C H 0.4515 -0.4217 0.1428 0.110 Uiso 1 1 calc R . .
C21 C 0.1609(7) -0.4663(4) 0.0514(3) 0.088(2) Uani 1 1 d . . .
H21A H 0.1779 -0.4440 0.0137 0.132 Uiso 1 1 calc R . .
H21B H 0.0981 -0.4444 0.0598 0.132 Uiso 1 1 calc R . .
H21C H 0.1286 -0.5430 0.0447 0.132 Uiso 1 1 calc R . .
C22 C 0.2057(3) -0.0854(3) 0.10528(17) 0.0294(7) Uani 1 1 d . . .
H22A H 0.1179 -0.1397 0.0923 0.035 Uiso 1 1 calc R . .
H22B H 0.2196 -0.0601 0.0673 0.035 Uiso 1 1 calc R . .
C23 C 0.2170(3) 0.0061(3) 0.15130(16) 0.0266(7) Uani 1 1 d . . .
C24 C 0.1519(3) -0.0121(3) 0.19448(18) 0.0310(8) Uani 1 1 d . . .
H24A H 0.0959 -0.0860 0.1936 0.037 Uiso 1 1 calc R . .
C25 C 0.1573(3) 0.0693(3) 0.23679(18) 0.0328(8) Uani 1 1 d . . .
C26 C 0.2299(3) 0.1719(3) 0.23355(17) 0.0302(7) Uani 1 1 d . . .
H26A H 0.2271 0.2315 0.2597 0.036 Uiso 1 1 calc R . .
C27 C 0.2956(3) 0.1942(3) 0.19078(17) 0.0271(7) Uani 1 1 d . . .
C28 C 0.2894(3) 0.1101(3) 0.14915(16) 0.0252(7) Uani 1 1 d . . .
C29 C 0.0850(4) 0.0512(4) 0.2839(2) 0.0431(10) Uani 1 1 d . . .
C30 C -0.0005(6) 0.1103(6) 0.2732(3) 0.0754(19) Uani 1 1 d . . .
H30A H -0.0612 0.0828 0.2305 0.113 Uiso 1 1 calc R . .
H30B H 0.0514 0.1854 0.2787 0.113 Uiso 1 1 calc R . .
H30C H -0.0458 0.1002 0.3038 0.113 Uiso 1 1 calc R . .
C31 C 0.1778(5) 0.0937(6) 0.3498(2) 0.0714(18) Uani 1 1 d . . .
H31A H 0.2318 0.0561 0.3570 0.107 Uiso 1 1 calc R . .
H31B H 0.1320 0.0838 0.3801 0.107 Uiso 1 1 calc R . .
H31C H 0.2299 0.1687 0.3552 0.107 Uiso 1 1 calc R . .
C32 C -0.0004(7) -0.0651(6) 0.2755(3) 0.091(3) Uani 1 1 d . . .
H32A H 0.0509 -0.1049 0.2824 0.137 Uiso 1 1 calc R . .
H32B H -0.0611 -0.0916 0.2327 0.137 Uiso 1 1 calc R . .
H32C H -0.0458 -0.0731 0.3060 0.137 Uiso 1 1 calc R . .
C33 C 0.3682(3) 0.3077(3) 0.18842(18) 0.0304(7) Uani 1 1 d . . .
H33A H 0.3767 0.3089 0.1461 0.036 Uiso 1 1 calc R . .
H33B H 0.3170 0.3463 0.1932 0.036 Uiso 1 1 calc R . .
C34 C 0.4986(3) 0.3672(3) 0.23681(16) 0.0264(7) Uani 1 1 d . . .
C35 C 0.5397(4) 0.4694(3) 0.26988(18) 0.0323(8) Uani 1 1 d . . .
H35A H 0.4813 0.5000 0.2653 0.039 Uiso 1 1 calc R . .
C36 C 0.6636(4) 0.5286(3) 0.30952(18) 0.0341(8) Uani 1 1 d . . .
C37 C 0.7467(4) 0.4819(3) 0.31462(18) 0.0324(8) Uani 1 1 d . . .
H37A H 0.8317 0.5211 0.3408 0.039 Uiso 1 1 calc R . .
C38 C 0.7104(3) 0.3801(3) 0.28295(16) 0.0278(7) Uani 1 1 d . . .
C39 C 0.5844(3) 0.3212(3) 0.24497(15) 0.0240(6) Uani 1 1 d . . .
C40 C 0.7055(5) 0.6419(3) 0.3449(2) 0.0472(11) Uani 1 1 d . . .
C41 C 0.8498(9) 0.6996(7) 0.3767(5) 0.058(2) Uiso 0.599(10) 1 d P . .
C42 C 0.6363(10) 0.6426(8) 0.3884(5) 0.065(3) Uiso 0.599(10) 1 d P . .
C43 C 0.6802(9) 0.7093(7) 0.2933(4) 0.057(2) Uiso 0.599(10) 1 d P . .
C41A C 0.8174(18) 0.7180(15) 0.3369(10) 0.082(5) Uiso 0.401(10) 1 d P . .
C42A C 0.7375(14) 0.6396(11) 0.4204(7) 0.060(4) Uiso 0.401(10) 1 d P . .
C43A C 0.5942(15) 0.6784(13) 0.3370(8) 0.068(4) Uiso 0.401(10) 1 d P . .
C44 C 0.8053(3) 0.3337(3) 0.28396(18) 0.0299(7) Uani 1 1 d . . .
H44A H 0.8212 0.3343 0.2432 0.036 Uiso 1 1 calc R . .
H44B H 0.8857 0.3807 0.3171 0.036 Uiso 1 1 calc R . .
C45 C 0.8049(5) 0.0898(5) 0.0645(2) 0.0526(12) Uani 1 1 d . B .
H45A H 0.7589 0.0280 0.0290 0.063 Uiso 1 1 calc R . .
H45B H 0.7713 0.0739 0.0996 0.063 Uiso 1 1 calc R . .
C46 C 0.9460(5) 0.1202(5) 0.0854(3) 0.0673(15) Uani 1 1 d . . .
H46A H 0.9700 0.0807 0.1167 0.081 Uiso 1 1 calc R B .
H46B H 0.9737 0.1080 0.0492 0.081 Uiso 1 1 calc R . .
C47 C 1.0003(6) 0.2357(6) 0.1143(4) 0.091(2) Uani 1 1 d . B .
H47A H 1.0716 0.2755 0.1000 0.110 Uiso 1 1 calc R A 1
H47B H 1.0315 0.2477 0.1607 0.110 Uiso 1 1 calc R A 1
C48A C 0.8921(9) 0.2725(7) 0.0925(6) 0.063(4) Uiso 0.70(4) 1 d PD B 1
C48 C 0.9124(19) 0.2696(16) 0.0669(18) 0.077(9) Uiso 0.30(4) 1 d PD B 2
C49 C 0.3665(5) 0.2966(4) 0.0040(2) 0.0525(12) Uani 1 1 d . B .
H49A H 0.3914 0.3669 -0.0063 0.063 Uiso 1 1 calc R . .
H49B H 0.4228 0.3031 0.0464 0.063 Uiso 1 1 calc R . .
C50 C 0.2306(5) 0.2520(5) 0.0020(2) 0.0579(13) Uani 1 1 d . . .
H50A H 0.2262 0.2503 0.0450 0.069 Uiso 1 1 calc R B 1
H50B H 0.1897 0.2963 -0.0161 0.069 Uiso 1 1 calc R B 1
C51 C 0.1672(12) 0.1468(10) -0.0366(6) 0.067(4) Uiso 0.508(19) 1 d P B 1
C51A C 0.1584(10) 0.1900(8) -0.0665(5) 0.049(3) Uiso 0.492(19) 1 d P B 2
C52 C 0.2559(7) 0.1753(7) -0.0871(3) 0.093(3) Uani 1 1 d . B .
H52A H 0.2451 0.1111 -0.1142 0.112 Uiso 1 1 calc R C 1
H52B H 0.2369 0.2231 -0.1135 0.112 Uiso 1 1 calc R C 1
C53 C 0.4999(6) 0.2056(5) 0.4640(2) 0.0618(14) Uani 1 1 d . . .
H53A H 0.5792 0.2123 0.4948 0.074 Uiso 1 1 calc R . .
H53B H 0.4332 0.1349 0.4592 0.074 Uiso 1 1 calc R . .
C54 C 0.4631(8) 0.2884(7) 0.4855(3) 0.093(2) Uani 1 1 d . . .
H54A H 0.3707 0.2599 0.4761 0.111 Uiso 1 1 calc R . .
H54B H 0.5050 0.3172 0.5313 0.111 Uiso 1 1 calc R . .
C55 C 0.5057(8) 0.3702(6) 0.4496(4) 0.094(2) Uani 1 1 d . . .
H55A H 0.4339 0.3825 0.4246 0.113 Uiso 1 1 calc R . .
H55B H 0.5699 0.4371 0.4784 0.113 Uiso 1 1 calc R . .
C56 C 0.5599(9) 0.3297(5) 0.4078(3) 0.086(2) Uani 1 1 d . . .
H56A H 0.5321 0.3430 0.3653 0.103 Uiso 1 1 calc R . .
H56B H 0.6531 0.3647 0.4247 0.103 Uiso 1 1 calc R . .
C57 C 0.3164(7) -0.1221(5) 0.3819(3) 0.0748(18) Uani 1 1 d . E .
H57A H 0.2747 -0.0793 0.3944 0.090 Uiso 1 1 calc R . .
H57B H 0.3865 -0.1152 0.4191 0.090 Uiso 1 1 calc R . .
C58 C 0.2266(9) -0.2317(6) 0.3576(4) 0.099(3) Uani 1 1 d . . .
H58A H 0.1423 -0.2384 0.3329 0.118 Uiso 1 1 calc R D 1
H58B H 0.2190 -0.2704 0.3919 0.118 Uiso 1 1 calc R D 1
C59 C 0.2921(16) -0.2715(10) 0.3136(7) 0.101(5) Uiso 0.71(3) 1 d P E 1
C59A C 0.219(3) -0.265(2) 0.2922(15) 0.087(12) Uiso 0.29(3) 1 d P E 2
C60 C 0.3430(10) -0.1787(7) 0.2909(4) 0.104(3) Uani 1 1 d . . .
H60A H 0.4244 -0.1709 0.2859 0.125 Uiso 1 1 calc R E 1
H60B H 0.2847 -0.1854 0.2490 0.125 Uiso 1 1 calc R E 1
O11 O 0.2716(12) 0.4546(10) -0.1541(6) 0.221(5) Uiso 1 1 d D . .
C61 C 0.2302(16) 0.4906(14) -0.1060(8) 0.200(7) Uiso 1 1 d D . .
H61A H 0.2336 0.5615 -0.1079 0.240 Uiso 1 1 calc R . .
H61B H 0.2829 0.4927 -0.0636 0.240 Uiso 1 1 calc R . .
C62 C 0.0926(17) 0.4081(16) -0.1215(9) 0.236(8) Uiso 1 1 d D . .
H62A H 0.0862 0.3443 -0.1050 0.283 Uiso 1 1 calc R . .
H62B H 0.0380 0.4373 -0.1088 0.283 Uiso 1 1 calc R . .
C63 C 0.073(2) 0.3930(17) -0.1892(9) 0.247(9) Uiso 1 1 d D . .
H63A H 0.1024 0.4592 -0.2042 0.296 Uiso 1 1 calc R . .
H63B H -0.0143 0.3445 -0.2158 0.296 Uiso 1 1 calc R . .
C64 C 0.1645(16) 0.3425(13) -0.1780(9) 0.218(7) Uiso 1 1 d D . .
H64A H 0.1636 0.3032 -0.2168 0.262 Uiso 1 1 calc R . .
H64B H 0.1585 0.3001 -0.1454 0.262 Uiso 1 1 calc R . .
C66 C 0.205(2) 0.5043(19) 0.3614(11) 0.293(12) Uiso 1 1 d D . .
H66A H 0.2939 0.5530 0.3699 0.352 Uiso 1 1 calc R . .
H66B H 0.1526 0.5097 0.3210 0.352 Uiso 1 1 calc R . .
C65 C 0.190(2) 0.3976(19) 0.3610(11) 0.289(11) Uiso 1 1 d D . .
H65A H 0.2705 0.3919 0.3651 0.347 Uiso 1 1 calc R . .
H65B H 0.1245 0.3485 0.3222 0.347 Uiso 1 1 calc R . .
O12 O 0.1522(14) 0.3782(11) 0.4162(7) 0.250(6) Uiso 1 1 d D . .
C67 C 0.1610(12) 0.5253(11) 0.4119(6) 0.185(6) Uiso 1 1 d D . .
H67A H 0.0906 0.5441 0.3933 0.221 Uiso 1 1 calc R . .
H67B H 0.2300 0.5900 0.4409 0.221 Uiso 1 1 calc R . .
C68 C 0.1176(12) 0.4527(11) 0.4521(6) 0.236(8) Uiso 1 1 d RD . .
H68A H 0.0265 0.4265 0.4460 0.283 Uiso 1 1 calc R . .
H68B H 0.1687 0.4786 0.4972 0.283 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
O5 Mo1 O6 102.09(12) . .
O5 Mo1 O3 96.40(11) . .
O6 Mo1 O3 96.26(11) . .
O5 Mo1 O1 96.54(11) . .
O6 Mo1 O1 96.38(11) . .
O3 Mo1 O1 159.59(10) . .
O5 Mo1 O4 94.92(11) . .
O6 Mo1 O4 162.99(10) . .
O3 Mo1 O4 81.90(9) . .
O1 Mo1 O4 81.32(9) . .
O5 Mo1 O2 168.53(10) . .
O6 Mo1 O2 89.38(10) . .
O3 Mo1 O2 82.05(9) . .
O1 Mo1 O2 82.12(9) . .
O4 Mo1 O2 73.61(9) . .
O5 Mo1 K1 53.07(9) . .
O6 Mo1 K1 49.20(8) . .
O3 Mo1 K1 96.48(7) . .
O1 Mo1 K1 103.92(7) . .
O4 Mo1 K1 147.75(7) . .
O2 Mo1 K1 138.35(6) . .
O5 Mo1 K2 132.32(9) . .
O6 Mo1 K2 125.59(8) . .
O3 Mo1 K2 80.01(7) . .
O1 Mo1 K2 79.60(7) . .
O4 Mo1 K2 37.39(7) . .
O2 Mo1 K2 36.21(6) . .
K1 Mo1 K2 173.642(19) . .
O7 K1 O6 91.99(11) . 2_655
O7 K1 O8 151.36(13) . .
O6 K1 O8 115.56(11) 2_655 .
O7 K1 O6 81.29(10) . .
O6 K1 O6 73.53(8) 2_655 .
O8 K1 O6 98.40(10) . .
O7 K1 O5 78.53(10) . .
O6 K1 O5 130.34(7) 2_655 .
O8 K1 O5 77.53(9) . .
O6 K1 O5 56.91(7) . .
O7 K1 C12 116.11(10) . 2_655
O6 K1 C12 70.17(8) 2_655 2_655
O8 K1 C12 82.54(10) . 2_655
O6 K1 C12 139.87(8) . 2_655
O5 K1 C12 156.37(8) . 2_655
O7 K1 C17 114.23(11) . 2_655
O6 K1 C17 94.18(8) 2_655 2_655
O8 K1 C17 73.44(10) . 2_655
O6 K1 C17 160.98(9) . 2_655
O5 K1 C17 134.33(8) . 2_655
C12 K1 C17 24.15(8) 2_655 2_655
O7 K1 C13 94.98(10) . 2_655
O6 K1 C13 56.32(8) 2_655 2_655
O8 K1 C13 106.53(9) . 2_655
O6 K1 C13 129.62(8) . 2_655
O5 K1 C13 170.36(8) . 2_655
C12 K1 C13 24.27(8) 2_655 2_655
C17 K1 C13 42.24(8) 2_655 2_655
O7 K1 C16 92.23(11) . 2_655
O6 K1 C16 105.55(8) 2_655 2_655
O8 K1 C16 87.92(11) . 2_655
O6 K1 C16 173.39(9) . 2_655
O5 K1 C16 123.26(8) . 2_655
C12 K1 C16 42.65(9) 2_655 2_655
C17 K1 C16 24.09(9) 2_655 2_655
C13 K1 C16 49.26(8) 2_655 2_655
O7 K1 C14 73.61(10) . 2_655
O6 K1 C14 68.97(8) 2_655 2_655
O8 K1 C14 122.06(10) . 2_655
O6 K1 C14 133.46(8) . 2_655
O5 K1 C14 146.81(8) . 2_655
C12 K1 C14 42.52(8) 2_655 2_655
C17 K1 C14 49.01(9) 2_655 2_655
C13 K1 C14 23.99(8) 2_655 2_655
C16 K1 C14 42.13(9) 2_655 2_655
O7 K1 C15 72.80(11) . 2_655
O6 K1 C15 92.58(8) 2_655 2_655
O8 K1 C15 111.40(11) . 2_655
O6 K1 C15 150.20(9) . 2_655
O5 K1 C15 128.81(8) . 2_655
C12 K1 C15 48.85(9) 2_655 2_655
C17 K1 C15 41.56(9) 2_655 2_655
C13 K1 C15 41.67(8) 2_655 2_655
C16 K1 C15 23.60(9) 2_655 2_655
C14 K1 C15 23.64(8) 2_655 2_655
O7 K1 Mo1 80.10(8) . .
O6 K1 Mo1 101.95(5) 2_655 .
O8 K1 Mo1 86.29(8) . .
O6 K1 Mo1 28.42(5) . .
O5 K1 Mo1 28.58(5) . .
C12 K1 Mo1 161.52(6) 2_655 .
C17 K1 Mo1 158.18(7) 2_655 .
C13 K1 Mo1 157.79(6) 2_655 .
C16 K1 Mo1 151.68(7) 2_655 .
C14 K1 Mo1 151.61(6) 2_655 .
C15 K1 Mo1 149.63(7) 2_655 .
O2 K2 O4 56.93(7) . .
O2 K2 O9 163.26(10) . .
O4 K2 O9 107.31(9) . .
O2 K2 O10 102.02(11) . .
O4 K2 O10 158.93(11) . .
O9 K2 O10 93.72(12) . .
O2 K2 C39 78.69(8) . .
O4 K2 C39 21.76(7) . .
O9 K2 C39 85.67(9) . .
O10 K2 C39 178.83(13) . .
O2 K2 C26 93.47(8) . .
O4 K2 C26 75.12(8) . .
O9 K2 C26 86.96(10) . .
O10 K2 C26 108.05(13) . .
C39 K2 C26 70.94(9) . .
O2 K2 C27 74.42(8) . .
O4 K2 C27 53.00(8) . .
O9 K2 C27 101.21(10) . .
O10 K2 C27 125.02(12) . .
C39 K2 C27 54.21(8) . .
C26 K2 C27 23.59(9) . .
O2 K2 C1 52.68(7) . .
O4 K2 C1 52.38(8) . .
O9 K2 C1 114.56(10) . .
O10 K2 C1 117.69(12) . .
C39 K2 C1 63.48(8) . .
C26 K2 C1 126.67(9) . .
C27 K2 C1 103.31(9) . .
O2 K2 C2 74.81(8) . .
O4 K2 C2 53.19(8) . .
O9 K2 C2 91.23(10) . .
O10 K2 C2 126.90(12) . .
C39 K2 C2 54.14(8) . .
C26 K2 C2 125.01(9) . .
C27 K2 C2 105.53(9) . .
C1 K2 C2 23.70(8) . .
O2 K2 C28 52.33(8) . .
O4 K2 C28 52.56(8) . .
O9 K2 C28 124.93(10) . .
O10 K2 C28 115.81(11) . .
C39 K2 C28 63.86(8) . .
C26 K2 C28 41.32(9) . .
C27 K2 C28 23.76(8) . .
C1 K2 C28 92.32(8) . .
C2 K2 C28 103.64(9) . .
O2 K2 C13 19.73(7) . .
O4 K2 C13 76.66(7) . .
O9 K2 C13 172.72(10) . .
O10 K2 C13 82.29(11) . .
C39 K2 C13 98.42(8) . .
C26 K2 C13 100.05(8) . .
C27 K2 C13 86.06(8) . .
C1 K2 C13 62.70(8) . .
C2 K2 C13 86.36(8) . .
C28 K2 C13 62.35(8) . .
O2 K2 C6 52.50(7) . .
O4 K2 C6 74.23(8) . .
O9 K2 C6 121.32(10) . .
O10 K2 C6 93.99(13) . .
C39 K2 C6 87.18(8) . .
C26 K2 C6 143.28(9) . .
C27 K2 C6 120.28(9) . .
C1 K2 C6 23.74(8) . .
C2 K2 C6 41.42(8) . .
C28 K2 C6 102.76(8) . .
C13 K2 C6 53.27(8) . .
C1 O1 Mo1 122.01(19) . .
C13 O2 Mo1 125.9(2) . .
C13 O2 K2 118.85(19) . .
Mo1 O2 K2 115.21(9) . .
C28 O3 Mo1 122.04(19) . .
C39 O4 Mo1 135.0(2) . .
C39 O4 K2 110.74(19) . .
Mo1 O4 K2 114.25(10) . .
Mo1 O5 K1 98.35(11) . .
Mo1 O6 K1 151.15(13) . 2_655
Mo1 O6 K1 102.38(10) . .
K1 O6 K1 106.47(8) 2_655 .
C48 O7 C48A 28.0(14) . .
C48 O7 C45 111.2(11) . .
C48A O7 C45 107.2(5) . .
C48 O7 K1 132.6(11) . .
C48A O7 K1 127.2(5) . .
C45 O7 K1 116.2(3) . .
C52 O8 C49 106.8(4) . .
C52 O8 K1 127.7(3) . .
C49 O8 K1 122.9(3) . .
C56 O9 C53 106.5(4) . .
C56 O9 K2 116.8(3) . .
C53 O9 K2 136.3(3) . .
C60 O10 C57 107.7(5) . .
C60 O10 K2 113.5(4) . .
C57 O10 K2 138.7(4) . .
O1 C1 C2 120.8(3) . .
O1 C1 C6 120.1(3) . .
C2 C1 C6 119.2(3) . .
O1 C1 K2 112.21(18) . .
C2 C1 K2 78.43(19) . .
C6 C1 K2 79.04(18) . .
C3 C2 C1 119.4(3) . .
C3 C2 C44 120.3(3) . .
C1 C2 C44 120.3(3) . .
C3 C2 K2 79.4(2) . .
C1 C2 K2 77.87(18) . .
C44 C2 K2 114.8(2) . .
C2 C3 C4 122.6(3) . .
C2 C3 K2 77.24(19) . .
C4 C3 K2 80.8(2) . .
C3 C4 C5 116.8(3) . .
C3 C4 C7 123.1(3) . .
C5 C4 C7 120.0(4) . .
C3 C4 K2 76.19(19) . .
C5 C4 K2 76.91(19) . .
C7 C4 K2 118.9(2) . .
C6 C5 C4 122.8(3) . .
C6 C5 K2 77.27(19) . .
C4 C5 K2 80.0(2) . .
C5 C6 C1 119.3(3) . .
C5 C6 C11 120.7(3) . .
C1 C6 C11 119.9(3) . .
C5 C6 K2 79.6(2) . .
C1 C6 K2 77.22(18) . .
C11 C6 K2 116.85(19) . .
C9 C7 C8 108.4(4) . .
C9 C7 C10 110.0(5) . .
C8 C7 C10 107.4(4) . .
C9 C7 C4 109.0(4) . .
C8 C7 C4 112.0(4) . .
C10 C7 C4 110.1(4) . .
C6 C11 C12 118.6(3) . .
C17 C12 C13 119.6(3) . .
C17 C12 C11 120.6(3) . .
C13 C12 C11 119.7(3) . .
C17 C12 K1 78.2(2) . 2_655
C13 C12 K1 80.89(19) . 2_655
C11 C12 K1 107.3(2) . 2_655
O2 C13 C12 120.1(3) . .
O2 C13 C14 120.5(3) . .
C12 C13 C14 119.4(3) . .
O2 C13 K1 117.05(19) . 2_655
C12 C13 K1 74.84(18) . 2_655
C14 C13 K1 78.50(19) . 2_655
O2 C13 K2 41.43(14) . .
C12 C13 K2 112.1(2) . .
C14 C13 K2 112.5(2) . .
K1 C13 K2 158.38(11) 2_655 .
C15 C14 C13 118.9(3) . .
C15 C14 C22 121.0(3) . .
C13 C14 C22 119.8(3) . .
C15 C14 K1 78.3(2) . 2_655
C13 C14 K1 77.51(19) . 2_655
C22 C14 K1 110.0(2) . 2_655
C16 C15 C14 122.6(3) . .
C16 C15 K1 77.9(2) . 2_655
C14 C15 K1 78.0(2) . 2_655
C15 C16 C17 117.3(3) . .
C15 C16 C18 121.7(4) . .
C17 C16 C18 120.9(4) . .
C15 C16 K1 78.5(2) . 2_655
C17 C16 K1 74.8(2) . 2_655
C18 C16 K1 118.0(3) . 2_655
C12 C17 C16 122.0(3) . .
C12 C17 K1 77.7(2) . 2_655
C16 C17 K1 81.1(2) . 2_655
C21 C18 C20 115.3(5) . .
C21 C18 C16 112.3(4) . .
C20 C18 C16 112.7(4) . .
C21 C18 C19 105.0(5) . .
C20 C18 C19 104.0(5) . .
C16 C18 C19 106.4(5) . .
C14 C22 C23 118.0(3) . .
C24 C23 C28 119.2(3) . .
C24 C23 C22 120.4(3) . .
C28 C23 C22 120.3(3) . .
C24 C23 K2 78.8(2) . .
C28 C23 K2 76.89(19) . .
C22 C23 K2 116.7(2) . .
C23 C24 C25 122.5(3) . .
C23 C24 K2 78.02(19) . .
C25 C24 K2 77.7(2) . .
C24 C25 C26 116.9(3) . .
C24 C25 C29 123.4(4) . .
C26 C25 C29 119.7(4) . .
C24 C25 K2 79.2(2) . .
C26 C25 K2 76.1(2) . .
C29 C25 K2 115.9(2) . .
C27 C26 C25 122.7(3) . .
C27 C26 K2 78.4(2) . .
C25 C26 K2 80.5(2) . .
C26 C27 C28 118.9(3) . .
C26 C27 C33 119.6(3) . .
C28 C27 C33 121.4(3) . .
C26 C27 K2 78.0(2) . .
C28 C27 K2 79.09(19) . .
C33 C27 K2 114.8(2) . .
O3 C28 C23 120.2(3) . .
O3 C28 C27 120.2(3) . .
C23 C28 C27 119.6(3) . .
O3 C28 K2 111.78(19) . .
C23 C28 K2 79.61(19) . .
C27 C28 K2 77.15(19) . .
C31 C29 C32 110.1(5) . .
C31 C29 C25 109.2(3) . .
C32 C29 C25 112.1(4) . .
C31 C29 C30 109.1(5) . .
C32 C29 C30 107.3(5) . .
C25 C29 C30 109.0(4) . .
C34 C33 C27 117.0(3) . .
C35 C34 C39 118.6(3) . .
C35 C34 C33 122.2(3) . .
C39 C34 C33 119.0(3) . .
C34 C35 C36 122.4(3) . .
C37 C36 C35 117.3(3) . .
C37 C36 C40 122.0(4) . .
C35 C36 C40 120.7(4) . .
C36 C37 C38 122.6(3) . .
C37 C38 C39 118.9(3) . .
C37 C38 C44 121.9(3) . .
C39 C38 C44 118.9(3) . .
O4 C39 C38 120.2(3) . .
O4 C39 C34 119.7(3) . .
C38 C39 C34 120.0(3) . .
O4 C39 K2 47.50(15) . .
C38 C39 K2 109.5(2) . .
C34 C39 K2 108.9(2) . .
C41A C40 C42 134.2(9) . .
C41A C40 C41 38.1(8) . .
C42 C40 C41 113.1(6) . .
C41A C40 C36 113.9(9) . .
C42 C40 C36 110.6(5) . .
C41 C40 C36 112.2(5) . .
C41A C40 C43A 114.1(10) . .
C42 C40 C43A 52.7(7) . .
C41 C40 C43A 133.1(7) . .
C36 C40 C43A 114.5(7) . .
C41A C40 C43 64.9(9) . .
C42 C40 C43 110.9(6) . .
C41 C40 C43 101.9(6) . .
C36 C40 C43 107.7(5) . .
C43A C40 C43 59.7(7) . .
C41A C40 C42A 107.7(10) . .
C42 C40 C42A 47.7(7) . .
C41 C40 C42A 72.1(7) . .
C36 C40 C42A 106.4(6) . .
C43A C40 C42A 98.5(8) . .
C43 C40 C42A 144.9(7) . .
C41A C41 C40 65.5(13) . .
C41A C41 C42A 118.4(15) . .
C40 C41 C42A 56.5(6) . .
C42A C42 C43A 138.6(13) . .
C42A C42 C40 74.2(9) . .
C43A C42 C40 69.0(9) . .
C43A C43 C40 59.7(7) . .
C43A C43 C41A 104.0(11) . .
C40 C43 C41A 52.7(8) . .
C41 C41A C40 76.5(14) . .
C41 C41A C43 136.3(19) . .
C40 C41A C43 62.4(8) . .
C42 C42A C40 58.0(8) . .
C42 C42A C41 103.4(11) . .
C40 C42A C41 51.4(5) . .
C42 C43A C43 117.3(12) . .
C42 C43A C40 58.3(8) . .
C43 C43A C40 60.6(7) . .
C2 C44 C38 116.8(3) . .
O7 C45 C46 103.6(4) . .
C47 C46 C45 102.3(5) . .
C46 C47 C48 100.5(10) . .
C46 C47 C48A 107.2(5) . .
C48 C47 C48A 25.6(12) . .
O7 C48A C47 102.2(7) . .
O7 C48 C47 105.3(15) . .
O8 C49 C50 106.0(4) . .
C51 C50 C49 108.1(6) . .
C51 C50 C51A 37.4(6) . .
C49 C50 C51A 103.0(5) . .
C50 C51 C52 94.3(8) . .
C52 C51A C50 103.0(7) . .
O8 C52 C51A 112.8(6) . .
O8 C52 C51 97.8(6) . .
C51A C52 C51 33.4(5) . .
O9 C53 C54 106.2(5) . .
C55 C54 C53 104.7(5) . .
C56 C55 C54 106.0(6) . .
O9 C56 C55 106.8(6) . .
O10 C57 C58 106.1(5) . .
C57 C58 C59A 109.5(12) . .
C57 C58 C59 100.8(7) . .
C59A C58 C59 35.0(12) . .
C60 C59 C58 99.2(9) . .
C58 C59A C60 100.1(18) . .
O10 C60 C59 111.6(7) . .
O10 C60 C59A 104.7(12) . .
C59 C60 C59A 36.5(11) . .
C61 O11 C64 97.7(13) . .
O11 C61 C62 104.0(14) . .
C63 C62 C61 91.8(16) . .
C62 C63 C64 87.4(15) . .
C63 C64 O11 87.4(13) . .
C67 C66 C65 102.2(17) . .
C66 C65 O12 101.6(18) . .
C65 O12 C68 122.9(15) . .
C66 C67 C68 125.9(12) . .
C67 C68 O12 86.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O5 1.720(2) .
Mo1 O6 1.733(2) .
Mo1 O3 2.001(2) .
Mo1 O1 2.006(2) .
Mo1 O4 2.074(2) .
Mo1 O2 2.105(2) .
Mo1 K1 3.5578(8) .
Mo1 K2 3.9816(8) .
K1 O7 2.661(3) .
K1 O6 2.709(2) 2_655
K1 O8 2.755(3) .
K1 O6 2.757(3) .
K1 O5 2.875(3) .
K1 C12 3.313(3) 2_655
K1 C17 3.319(4) 2_655
K1 C13 3.390(3) 2_655
K1 C16 3.398(4) 2_655
K1 C14 3.402(4) 2_655
K1 C15 3.406(4) 2_655
K2 O2 2.600(2) .
K2 O4 2.652(2) .
K2 O9 2.735(3) .
K2 O10 2.763(4) .
K2 C39 3.364(3) .
K2 C26 3.408(4) .
K2 C27 3.413(3) .
K2 C1 3.421(3) .
K2 C2 3.429(3) .
K2 C28 3.438(3) .
K2 C13 3.442(3) .
K2 C6 3.445(3) .
O1 C1 1.345(4) .
O2 C13 1.326(4) .
O3 C28 1.352(4) .
O4 C39 1.334(4) .
O6 K1 2.709(2) 2_655
O7 C48 1.407(16) .
O7 C48A 1.445(9) .
O7 C45 1.447(7) .
O8 C52 1.381(7) .
O8 C49 1.434(6) .
O9 C56 1.408(7) .
O9 C53 1.419(6) .
O10 C60 1.409(9) .
O10 C57 1.424(7) .
C1 C2 1.406(5) .
C1 C6 1.412(5) .
C2 C3 1.393(5) .
C2 C44 1.518(5) .
C3 C4 1.394(5) .
C4 C5 1.398(5) .
C4 C7 1.539(5) .
C5 C6 1.387(5) .
C6 C11 1.512(5) .
C7 C9 1.524(7) .
C7 C8 1.530(7) .
C7 C10 1.532(7) .
C11 C12 1.517(5) .
C12 C17 1.388(5) .
C12 C13 1.411(5) .
C12 K1 3.313(3) 2_655
C13 C14 1.412(5) .
C13 K1 3.390(3) 2_655
C14 C15 1.395(5) .
C14 C22 1.518(5) .
C14 K1 3.402(4) 2_655
C15 C16 1.391(5) .
C15 K1 3.406(4) 2_655
C16 C17 1.404(5) .
C16 C18 1.537(5) .
C16 K1 3.398(4) 2_655
C17 K1 3.319(4) 2_655
C18 C21 1.499(7) .
C18 C20 1.506(8) .
C18 C19 1.579(9) .
C22 C23 1.521(5) .
C23 C24 1.395(5) .
C23 C28 1.408(5) .
C24 C25 1.396(6) .
C25 C26 1.399(6) .
C25 C29 1.533(5) .
C26 C27 1.394(5) .
C27 C28 1.411(5) .
C27 C33 1.518(5) .
C29 C31 1.507(7) .
C29 C32 1.530(8) .
C29 C30 1.549(8) .
C33 C34 1.517(5) .
C34 C35 1.394(5) .
C34 C39 1.406(5) .
C35 C36 1.398(6) .
C36 C37 1.387(6) .
C36 C40 1.545(5) .
C37 C38 1.390(5) .
C38 C39 1.403(5) .
C38 C44 1.525(5) .
C40 C41A 1.45(2) .
C40 C42 1.454(11) .
C40 C41 1.545(11) .
C40 C43A 1.596(17) .
C40 C43 1.610(10) .
C40 C42A 1.650(15) .
C41 C41A 0.98(2) .
C41 C42A 1.882(18) .
C42 C42A 1.269(17) .
C42 C43A 1.359(18) .
C43 C43A 1.594(18) .
C43 C41A 1.65(2) .
C45 C46 1.522(7) .
C46 C47 1.507(9) .
C47 C48 1.54(3) .
C47 C48A 1.570(11) .
C49 C50 1.512(7) .
C50 C51 1.445(13) .
C50 C51A 1.540(11) .
C51 C52 1.744(15) .
C51A C52 1.459(12) .
C53 C54 1.487(10) .
C54 C55 1.482(11) .
C55 C56 1.473(10) .
C57 C58 1.457(9) .
C58 C59A 1.48(3) .
C58 C59 1.614(16) .
C59 C60 1.426(15) .
C59A C60 1.55(3) .
O11 C61 1.443(13) .
O11 C64 1.544(14) .
C61 C62 1.550(15) .
C62 C63 1.466(16) .
C63 C64 1.518(15) .
C66 C67 1.435(16) .
C66 C65 1.446(16) .
C65 O12 1.456(16) .
O12 C68 1.517(13) .
C67 C68 1.4691 .
