data_Y-ken-MOF-1
_publ_section_references
;
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_audit_contact_author_address     ?
_audit_contact_author_email       ?
_audit_contact_author_name        ?
_audit_contact_author_phone       ?
_publ_contact_author_id_orcid     ?
_audit_creation_method
;
FinalCif V66 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_formula_sum             'C106 H64 O36 Y9'
_chemical_formula_moiety          ?
_chemical_formula_weight          2713.76
_chemical_melting_point           ?
_space_group_crystal_system       trigonal
_space_group_IT_number            163
_space_group_name_H-M_alt         'P -3 1 c'
_space_group_name_Hall            '-P 3 2c'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                    25.4495(5)
_cell_length_b                    25.4495(5)
_cell_length_c                    39.5438(8)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      22180.3(10)
_cell_formula_units_Z             2
_cell_measurement_temperature     200(2)
_cell_measurement_reflns_used     9891
_cell_measurement_theta_min       3.65
_cell_measurement_theta_max       44.42
_exptl_crystal_description        hexagons
_exptl_crystal_colour             colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     0.406
_exptl_crystal_F_000              2678
_exptl_crystal_size_max           0.06
_exptl_crystal_size_mid           0.03
_exptl_crystal_size_min           0.03
_exptl_absorpt_coefficient_mu     1.670
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7152
_exptl_absorpt_correction_T_max   0.7511
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details    ?
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_special_details            ?
_diffrn_ambient_temperature       200(2)
_diffrn_ambient_environment       N~2~
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_monochromator   'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe           x-ray
_diffrn_source                    'microfocus sealed X-ray tube'
_diffrn_source_type               'Incoatec I\ms'
_diffrn_source_voltage            ?
_diffrn_source_current            ?
_diffrn_detector                  CPAD
_diffrn_detector_type             'Bruker PHOTON III'
_diffrn_detector_area_resol_mean  7.41
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method        'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number             172887
_diffrn_reflns_av_unetI/netI      0.0152
_diffrn_reflns_av_R_equivalents   0.0366
_diffrn_reflns_theta_min          2.004
_diffrn_reflns_theta_max          56.408
_diffrn_reflns_theta_full         56.408
_diffrn_reflns_limit_h_min        -27
_diffrn_reflns_limit_h_max        27
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        27
_diffrn_reflns_limit_l_min        -41
_diffrn_reflns_limit_l_max        42
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total              9775
_reflns_number_gt                 6152
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection        'Bruker APEX3'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement   'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'Bruker APEX3'
_computing_publication_material   'Bruker APEX3'
_refine_special_details
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details      'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_number_reflns          9775
_refine_ls_number_parameters      427
_refine_ls_number_restraints      963
_refine_ls_R_factor_all           0.1682
_refine_ls_R_factor_gt            0.1357
_refine_ls_wR_factor_ref          0.3768
_refine_ls_wR_factor_gt           0.3662
_refine_ls_goodness_of_fit_ref    4.560
_refine_ls_restrained_S_all       4.602
_refine_ls_shift/su_max           0.119
_refine_ls_shift/su_mean          0.014
_refine_diff_density_max          1.348
_refine_diff_density_min          -0.539
_refine_diff_density_rms          0.078
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .

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'
'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Y' 'Y' -0.2670 2.0244 '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'

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_6 C 0.666667 0.333333 0.3680(4) 0.274(8) Uani 1 3 d DS TU P A .
C2_6 C 0.666667 0.333333 0.4044(3) 0.273(7) Uani 1 3 d DS TU P . .
C3_6 C 0.6542(16) 0.3731(12) 0.4226(3) 0.249(8) Uani 0.3333 1 d D U P A -1
H3_6 H 0.647535 0.401710 0.410746 0.299 Uiso 0.3333 1 calc R U P A -1
C4_6 C 0.6516(18) 0.3712(14) 0.4576(3) 0.218(8) Uani 0.3333 1 d D U P A -1
H4_6 H 0.639425 0.395793 0.469458 0.261 Uiso 0.3333 1 calc R U P A -1
C5_6 C 0.666667 0.333333 0.4755(3) 0.225(7) Uani 1 3 d DS TU P . .
C6_6 C 0.6762(19) 0.2918(14) 0.4582(4) 0.242(8) Uani 0.3333 1 d D U P A -1
H6_6 H 0.683838 0.264069 0.470367 0.290 Uiso 0.3333 1 calc R U P A -1
C7_6 C 0.675(2) 0.2901(14) 0.4227(3) 0.270(8) Uani 0.3333 1 d D U P A -1
H7_6 H 0.679415 0.260011 0.410937 0.324 Uiso 0.3333 1 calc R U P A -1
O1_6 O 0.6665(14) 0.2893(11) 0.3524(6) 0.246(8) Uani 0.3333 1 d D U P . .
O2_6 O 0.6448(17) 0.3680(14) 0.3548(4) 0.233(8) Uani 0.3333 1 d D U P . .
C1_4 C 0.666667 0.333333 0.5841(3) 0.139(4) Uani 1 3 d DS TU P . .
C2_4 C 0.6126(7) 0.2981(11) 0.5660(4) 0.112(6) Uani 0.3333 1 d D U P A -1
H2_4 H 0.575650 0.273924 0.577770 0.134 Uiso 0.3333 1 calc R U P A -1
C3_4 C 0.6132(8) 0.2985(10) 0.5309(4) 0.133(7) Uani 0.3333 1 d D U P A -1
H3_4 H 0.576396 0.274691 0.518925 0.160 Uiso 0.3333 1 calc R U P A -1
C4_4 C 0.666667 0.333333 0.5131(3) 0.178(5) Uani 1 3 d DS TU P A .
C5_4 C 0.7197(8) 0.3696(17) 0.5311(4) 0.190(13) Uani 0.3333 1 d D U P A -1
H5_4 H 0.755270 0.397963 0.519346 0.228 Uiso 0.3333 1 calc R U P A -1
C6_4 C 0.7212(7) 0.365(2) 0.5656(4) 0.194(12) Uani 0.3333 1 d D U P A -1
H6_4 H 0.758997 0.382774 0.577119 0.233 Uiso 0.3333 1 calc R U P A -1
Y1 Y 1.23993(9) 0.65120(12) 0.70066(5) 0.1466(8) Uani 0.5 1 d . . P A 1
C1_1 C 1.0999(8) 0.5113(7) 0.6969(4) 0.171(6) Uani 0.5 1 d D U P A 1
C2_1 C 1.0387(7) 0.4891(7) 0.6865(3) 0.156(6) Uani 0.5 1 d D U P A 1
C3_1 C 1.0222(7) 0.5212(7) 0.6640(4) 0.160(7) Uani 0.5 1 d D U P A 1
H3_1 H 1.051912 0.558925 0.654698 0.192 Uiso 0.5 1 calc R U P A 1
C4_1 C 0.9613(8) 0.4962(8) 0.6559(5) 0.159(7) Uani 0.5 1 d D U P A 1
H4_1 H 0.948468 0.517357 0.641337 0.191 Uiso 0.5 1 calc R U P A 1
C5_1 C 0.9190(7) 0.4398(7) 0.6690(4) 0.135(5) Uani 0.5 1 d D U P A 1
C6_1 C 0.9366(8) 0.4123(7) 0.6928(4) 0.160(6) Uani 0.5 1 d D U P A 1
H6_1 H 0.906158 0.376481 0.703528 0.192 Uiso 0.5 1 calc R U P A 1
C7_1 C 0.9962(8) 0.4341(8) 0.7018(4) 0.190(7) Uani 0.5 1 d D U P A 1
H7_1 H 1.007915 0.413339 0.717330 0.228 Uiso 0.5 1 calc R U P A 1
O1_1 O 1.1132(6) 0.4785(7) 0.7140(4) 0.179(5) Uani 0.5 1 d D U P A 1
O2_1 O 1.1379(9) 0.5649(8) 0.6879(7) 0.181(7) Uani 0.5 1 d D U P A 1
C1A C 0.8555(6) 0.4183(11) 0.6576(4) 0.179(10) Uani 0.5 1 d G . P A 1
C2A C 0.8103(7) 0.3730(9) 0.6772(3) 0.253(18) Uani 0.5 1 d G . P A 1
H2 H 0.820805 0.358266 0.696662 0.303 Uiso 0.5 1 calc R U P A 1
C3A C 0.7497(6) 0.3491(7) 0.6684(3) 0.160(8) Uani 0.5 1 d G . P A 1
H3 H 0.718793 0.318106 0.681821 0.192 Uiso 0.5 1 calc R U P A 1
C4A C 0.7344(6) 0.3706(8) 0.6399(4) 0.166(9) Uani 0.5 1 d G . P A 1
C5A C 0.7796(8) 0.4159(8) 0.6203(4) 0.263(19) Uani 0.5 1 d G . P A 1
H5 H 0.769098 0.430638 0.600850 0.316 Uiso 0.5 1 calc R U P A 1
C6A C 0.8402(7) 0.4398(9) 0.6291(4) 0.33(2) Uani 0.5 1 d G . P A 1
H6 H 0.871111 0.470799 0.615690 0.390 Uiso 0.5 1 calc R U P A 1
Y2 Y 1.23985(8) 0.58806(12) 0.70144(5) 0.1494(8) Uani 0.5 1 d . . P A 2
C1_2 C 1.1090(8) 0.5883(7) 0.6977(4) 0.160(6) Uani 0.5 1 d D U P A 2
C2_2 C 1.0445(7) 0.5491(7) 0.6874(3) 0.169(6) Uani 0.5 1 d D U P A 2
C3_2 C 1.0237(9) 0.4969(9) 0.6675(5) 0.205(8) Uani 0.5 1 d D U P A 2
H3_2 H 1.051762 0.485494 0.659409 0.246 Uiso 0.5 1 calc R U P A 2
C4_2 C 0.9629(9) 0.4618(9) 0.6594(6) 0.209(8) Uani 0.5 1 d D U P A 2
H4_2 H 0.949970 0.427133 0.645477 0.250 Uiso 0.5 1 calc R U P A 2
C5_2 C 0.9204(8) 0.4763(10) 0.6713(6) 0.203(8) Uani 0.5 1 d D U P A 2
C6_2 C 0.9400(8) 0.5289(9) 0.6906(5) 0.192(7) Uani 0.5 1 d D U P A 2
H6_2 H 0.911331 0.538446 0.699846 0.230 Uiso 0.5 1 calc R U P A 2
C7_2 C 1.0018(8) 0.5674(9) 0.6962(5) 0.181(6) Uani 0.5 1 d D U P A 2
H7_2 H 1.015553 0.606176 0.706039 0.217 Uiso 0.5 1 calc R U P A 2
O1_2 O 1.1233(5) 0.6337(6) 0.7150(3) 0.138(4) Uani 0.5 1 d D U P A 2
O2_2 O 1.1462(8) 0.5734(8) 0.6890(6) 0.163(6) Uani 0.5 1 d D U P A 2
C1 C 0.8487(7) 0.4220(14) 0.6621(5) 0.227(13) Uani 0.5 1 d G . P A 2
C2 C 0.8211(12) 0.3625(15) 0.6505(6) 0.31(2) Uani 0.5 1 d G . P A 2
H2A H 0.842009 0.340392 0.651683 0.378 Uiso 0.5 1 calc R U P A 2
C3 C 0.7628(12) 0.3353(9) 0.6371(5) 0.286(18) Uani 0.5 1 d G . P A 2
H3A H 0.743883 0.294682 0.629190 0.343 Uiso 0.5 1 calc R U P A 2
C4 C 0.7321(7) 0.3676(11) 0.6354(3) 0.168(9) Uani 0.5 1 d G . P A 2
C5 C 0.7597(11) 0.4271(11) 0.6470(4) 0.192(8) Uani 0.5 1 d G . P A 2
H5A H 0.738764 0.449205 0.645823 0.231 Uiso 0.5 1 calc R U P A 2
C6 C 0.8180(10) 0.4543(9) 0.6604(5) 0.266(16) Uani 0.5 1 d G . P A 2
H6A H 0.836890 0.494916 0.668316 0.319 Uiso 0.5 1 calc R U P A 2
Y3 Y 1.19679(8) 0.49675(8) 0.74981(8) 0.1677(7) Uani 0.5 1 d . . P . .
C100 C 0.666667 0.333333 0.6235(3) 0.156(4) Uani 1 3 d S T P A .
O1A O 1.2002(9) 0.4712(11) 0.6856(4) 0.254(7) Uani 0.5 1 d . . P A .
O1B O 1.1845(5) 0.6965(6) 0.6842(3) 0.155(5) Uani 0.5 1 d . . P . .
O1C O 1.1017(6) 0.3875(7) 0.7535(5) 0.225(7) Uani 0.5 1 d . . P A .
O1D O 1.333333 0.666667 0.71589(14) 0.115(2) Uani 1 3 d S T P . .
O1E O 1.2146(4) 0.7786(5) 0.70994(17) 0.215(3) Uani 1 1 d . . . . .
O1F O 1.2086(3) 0.60432(15) 0.750000 0.161(2) Uani 1 2 d S T P A .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_6 O1_6 1.277(10) . ?
C1_6 O1_6 1.277(11) 2_655 ?
C1_6 O1_6 1.277(10) 3_665 ?
C1_6 C2_6 1.441(14) . ?
C1_6 O2_6 1.361(12) 3_665 ?
C1_6 O2_6 1.361(12) 2_655 ?
C1_6 O2_6 1.361(12) . ?
C2_6 C3_6 1.399(11) . ?
C2_6 C7_6 1.416(14) . ?
C3_6 C4_6 1.386(12) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.395(12) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.381(12) . ?
C5_6 C4_4 1.488(16) . ?
C6_6 C7_6 1.404(13) . ?
C6_6 H6_6 0.9500 . ?
C7_6 H7_6 0.9500 . ?
O1_6 O2_6 0.78(3) 2_655 ?
O1_6 O2_6 1.58(2) 3_665 ?
O1_6 O1_6 1.94(3) 2_655 ?
O1_6 O1_6 1.94(3) 3_665 ?
O1_6 Y2 2.405(16) 9_546 ?
O1_6 Y1 2.72(2) 9_546 ?
O1_6 Y1 2.96(3) 7_766 ?
O2_6 Y1 2.423(15) 8_566 ?
O2_6 Y2 2.56(2) 8_566 ?
C1_4 C2_4 1.405(13) . ?
C1_4 C6_4 1.409(13) . ?
C1_4 C100 1.558(15) . ?
C2_4 C3_4 1.385(13) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.389(13) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.390(14) . ?
C5_4 C6_4 1.374(14) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
Y1 O1F 2.217(3) . ?
Y1 O1D 2.287(3) . ?
Y1 O1B 2.319(12) . ?
Y1 O2_1 2.47(2) . ?
Y1 Y3 2.820(3) 6_556 ?
Y1 Y1 3.822(3) 3_775 ?
Y1 Y1 3.822(3) 2_755 ?
Y1 Y3 3.894(3) 3_775 ?
Y1 Y3 4.015(3) . ?
C1_1 O2_1 1.267(13) . ?
C1_1 C2_1 1.427(15) . ?
C1_1 O1_1 1.245(11) . ?
C2_1 C3_1 1.407(11) . ?
C2_1 C7_1 1.407(13) . ?
C3_1 C4_1 1.388(11) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.394(11) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.375(11) . ?
C5_1 C1A 1.492(19) . ?
C6_1 C7_1 1.377(12) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
O1_1 Y3 2.398(13) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3 0.9500 . ?
C4A C5A 1.3900 . ?
C4A C100 1.630(14) . ?
C5A C6A 1.3900 . ?
C5A H5 0.9500 . ?
C6A H6 0.9500 . ?
Y2 O1F 2.195(3) . ?
Y2 O1D 2.287(2) . ?
Y2 O2_2 2.273(19) . ?
Y2 O1A 2.69(2) . ?
Y2 Y3 2.777(3) . ?
Y2 Y2 3.835(3) 3_775 ?
Y2 Y2 3.835(3) 2_755 ?
Y2 Y3 3.875(3) 5_756 ?
Y2 Y3 4.020(3) 6_556 ?
C1_2 O1_2 1.231(10) . ?
C1_2 O2_2 1.232(13) . ?
C1_2 C2_2 1.490(15) . ?
C2_2 C3_2 1.401(11) . ?
C2_2 C7_2 1.422(13) . ?
C3_2 C4_2 1.383(12) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.387(12) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.398(12) . ?
C5_2 C1 1.69(3) . ?
C6_2 C7_2 1.392(12) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_2 0.9500 . ?
O1_2 Y3 2.263(11) 6_556 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C100 1.518(14) . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
Y3 O1E 2.414(8) 6_556 ?
Y3 O1E 2.496(9) 2_755 ?
Y3 O1F 2.6000(18) . ?
Y3 O1B 2.626(12) 6_556 ?
Y3 Y3 2.626(3) 5_756 ?
Y3 O1C 2.623(13) . ?
Y3 O1A 2.635(15) . ?
O1A O1E 1.58(2) 2_755 ?

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
_geom_angle_publ_flag
O1_6 C1_6 O1_6 98.6(17) . 2_655 ?
O1_6 C1_6 O1_6 98.6(17) . 3_665 ?
O1_6 C1_6 O1_6 98.6(17) 2_655 3_665 ?
O1_6 C1_6 C2_6 118.9(13) . . ?
O1_6 C1_6 C2_6 118.9(13) 2_655 . ?
O1_6 C1_6 C2_6 118.9(13) 3_665 . ?
O1_6 C1_6 O2_6 73.4(12) . 3_665 ?
O1_6 C1_6 O2_6 34.0(13) 2_655 3_665 ?
O1_6 C1_6 O2_6 124.1(14) 3_665 3_665 ?
C2_6 C1_6 O2_6 112.5(9) . 3_665 ?
O1_6 C1_6 O2_6 34.0(13) . 2_655 ?
O1_6 C1_6 O2_6 124.1(14) 2_655 2_655 ?
O1_6 C1_6 O2_6 73.3(12) 3_665 2_655 ?
C2_6 C1_6 O2_6 112.5(9) . 2_655 ?
O2_6 C1_6 O2_6 106.3(10) 3_665 2_655 ?
O1_6 C1_6 O2_6 124.1(14) . . ?
O1_6 C1_6 O2_6 73.4(13) 2_655 . ?
O1_6 C1_6 O2_6 34.0(13) 3_665 . ?
C2_6 C1_6 O2_6 112.5(9) . . ?
O2_6 C1_6 O2_6 106.3(10) 3_665 . ?
O2_6 C1_6 O2_6 106.3(10) 2_655 . ?
C1_6 C2_6 C3_6 120.8(6) . . ?
C1_6 C2_6 C7_6 120.6(8) . . ?
C3_6 C2_6 C7_6 118.4(12) . . ?
C4_6 C3_6 C2_6 120.7(11) . . ?
C4_6 C3_6 H3_6 119.6 . . ?
C2_6 C3_6 H3_6 119.6 . . ?
C3_6 C4_6 C5_6 120.4(10) . . ?
C3_6 C4_6 H4_6 119.8 . . ?
C5_6 C4_6 H4_6 119.8 . . ?
C6_6 C5_6 C4_6 119.5(9) . . ?
C6_6 C5_6 C4_4 119.7(7) . . ?
C4_6 C5_6 C4_4 120.5(6) . . ?
C5_6 C6_6 C7_6 120.5(13) . . ?
C5_6 C6_6 H6_6 119.7 . . ?
C7_6 C6_6 H6_6 119.7 . . ?
C6_6 C7_6 C2_6 119.8(15) . . ?
C6_6 C7_6 H7_6 120.1 . . ?
C2_6 C7_6 H7_6 120.1 . . ?
O2_6 O1_6 C1_6 79.0(14) 2_655 . ?
O2_6 O1_6 O2_6 133(2) 2_655 3_665 ?
C1_6 O1_6 O2_6 55.8(9) . 3_665 ?
O2_6 O1_6 O1_6 111(2) 2_655 2_655 ?
C1_6 O1_6 O1_6 40.7(8) . 2_655 ?
O2_6 O1_6 O1_6 22.7(12) 3_665 2_655 ?
O2_6 O1_6 O1_6 52(2) 2_655 3_665 ?
C1_6 O1_6 O1_6 40.7(8) . 3_665 ?
O2_6 O1_6 O1_6 82.4(11) 3_665 3_665 ?
O1_6 O1_6 O1_6 60.000(1) 2_655 3_665 ?
O2_6 O1_6 Y2 93(2) 2_655 9_546 ?
C1_6 O1_6 Y2 145.0(17) . 9_546 ?
O2_6 O1_6 Y2 115.5(19) 3_665 9_546 ?
O1_6 O1_6 Y2 116.9(9) 2_655 9_546 ?
O1_6 O1_6 Y2 108.7(10) 3_665 9_546 ?
O2_6 O1_6 Y1 60(2) 2_655 9_546 ?
C1_6 O1_6 Y1 117.5(15) . 9_546 ?
O2_6 O1_6 Y1 127.3(18) 3_665 9_546 ?
O1_6 O1_6 Y1 113.7(7) 2_655 9_546 ?
O1_6 O1_6 Y1 76.9(12) 3_665 9_546 ?
O2_6 O1_6 Y1 139(3) 2_655 7_766 ?
C1_6 O1_6 Y1 104.2(18) . 7_766 ?
O2_6 O1_6 Y1 54.9(13) 3_665 7_766 ?
O1_6 O1_6 Y1 63.6(12) 2_655 7_766 ?
O1_6 O1_6 Y1 104.6(11) 3_665 7_766 ?
Y1 O1_6 Y1 84.5(7) 9_546 7_766 ?
O1_6 O2_6 C1_6 67.0(13) 3_665 . ?
O1_6 O2_6 O1_6 106(3) 3_665 2_655 ?
C1_6 O2_6 O1_6 50.9(7) . 2_655 ?
O1_6 O2_6 Y1 104(2) 3_665 8_566 ?
C1_6 O2_6 Y1 133.2(15) . 8_566 ?
O1_6 O2_6 Y1 93.0(18) 2_655 8_566 ?
O1_6 O2_6 Y2 70(2) 3_665 8_566 ?
C1_6 O2_6 Y2 125.3(15) . 8_566 ?
O1_6 O2_6 Y2 115.4(17) 2_655 8_566 ?
Y1 O2_6 Y2 37.5(2) 8_566 8_566 ?
C2_4 C1_4 C6_4 118.1(11) . . ?
C2_4 C1_4 C100 120.6(8) . . ?
C6_4 C1_4 C100 121.2(7) . . ?
C3_4 C2_4 C1_4 120.1(15) . . ?
C3_4 C2_4 H2_4 120.0 . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C2_4 C3_4 C4_4 121.0(16) . . ?
C2_4 C3_4 H3_4 119.5 . . ?
C4_4 C3_4 H3_4 119.5 . . ?
C5_4 C4_4 C3_4 118.7(12) . . ?
C5_4 C4_4 C5_6 120.7(8) . . ?
C3_4 C4_4 C5_6 120.5(9) . . ?
C6_4 C5_4 C4_4 120.6(15) . . ?
C6_4 C5_4 H5_4 119.7 . . ?
C4_4 C5_4 H5_4 119.7 . . ?
C5_4 C6_4 C1_4 120.2(14) . . ?
C5_4 C6_4 H6_4 119.9 . . ?
C1_4 C6_4 H6_4 119.9 . . ?
O1F Y1 O1D 85.6(2) . . ?
O1F Y1 O1B 111.8(4) . . ?
O1D Y1 O1B 145.8(3) . . ?
O1F Y1 O2_6 143.8(9) . 9_656 ?
O1D Y1 O2_6 81.2(5) . 9_656 ?
O1B Y1 O2_6 97.5(8) . 9_656 ?
O1F Y1 O2_1 76.5(6) . . ?
O1D Y1 O2_1 138.2(5) . . ?
O1B Y1 O2_1 75.8(6) . . ?
O2_6 Y1 O2_1 91.4(9) 9_656 . ?
O1F Y1 O1_6 128.7(5) . 8_666 ?
O1D Y1 O1_6 70.8(7) . 8_666 ?
O1B Y1 O1_6 113.1(7) . 8_666 ?
O2_6 Y1 O1_6 16.0(7) 9_656 8_666 ?
O2_1 Y1 O1_6 91.5(7) . 8_666 ?
O1F Y1 Y3 60.77(8) . 6_556 ?
O1D Y1 Y3 109.96(14) . 6_556 ?
O1B Y1 Y3 60.5(3) . 6_556 ?
O2_6 Y1 Y3 155.2(9) 9_656 6_556 ?
O2_1 Y1 Y3 93.8(6) . 6_556 ?
O1_6 Y1 Y3 170.2(4) 8_666 6_556 ?
O1F Y1 O1_6 151.6(5) . 7_766 ?
O1D Y1 O1_6 66.2(5) . 7_766 ?
O1B Y1 O1_6 94.6(5) . 7_766 ?
O2_6 Y1 O1_6 32.2(6) 9_656 7_766 ?
O2_1 Y1 O1_6 121.9(8) . 7_766 ?
O1_6 Y1 O1_6 39.6(5) 8_666 7_766 ?
Y3 Y1 O1_6 131.1(3) 6_556 7_766 ?
O1F Y1 Y1 111.27(17) . 3_775 ?
O1D Y1 Y1 33.33(6) . 3_775 ?
O1B Y1 Y1 113.4(3) . 3_775 ?
O2_6 Y1 Y1 73.1(5) 9_656 3_775 ?
O2_1 Y1 Y1 162.6(6) . 3_775 ?
O1_6 Y1 Y1 71.4(5) 8_666 3_775 ?
Y3 Y1 Y1 103.59(9) 6_556 3_775 ?
O1_6 Y1 Y1 45.1(5) 7_766 3_775 ?
O1F Y1 Y1 85.19(14) . 2_755 ?
O1D Y1 Y1 33.33(6) . 2_755 ?
O1B Y1 Y1 162.8(3) . 2_755 ?
O2_6 Y1 Y1 65.6(7) 9_656 2_755 ?
O2_1 Y1 Y1 106.7(5) . 2_755 ?
O1_6 Y1 Y1 50.4(7) 8_666 2_755 ?
Y3 Y1 Y1 134.94(6) 6_556 2_755 ?
O1_6 Y1 Y1 69.3(4) 7_766 2_755 ?
Y1 Y1 Y1 60.0 3_775 2_755 ?
O1F Y1 Y3 87.27(10) . 3_775 ?
O1D Y1 Y3 80.79(9) . 3_775 ?
O1B Y1 Y3 71.3(3) . 3_775 ?
O2_6 Y1 Y3 123.1(8) 9_656 3_775 ?
O2_1 Y1 Y3 134.5(5) . 3_775 ?
O1_6 Y1 Y3 130.1(4) 8_666 3_775 ?
Y3 Y1 Y3 42.38(7) 6_556 3_775 ?
O1_6 Y1 Y3 91.7(3) 7_766 3_775 ?
Y1 Y1 Y3 62.69(7) 3_775 3_775 ?
Y1 Y1 Y3 114.03(6) 2_755 3_775 ?
O1F Y1 Y3 36.70(6) . . ?
O1D Y1 Y3 78.05(9) . . ?
O1B Y1 Y3 133.4(3) . . ?
O2_6 Y1 Y3 107.3(9) 9_656 . ?
O2_1 Y1 Y3 65.0(6) . . ?
O1_6 Y1 Y3 92.9(5) 8_666 . ?
Y3 Y1 Y3 96.85(7) 6_556 . ?
O1_6 Y1 Y3 126.9(3) 7_766 . ?
Y1 Y1 Y3 111.35(7) 3_775 . ?
Y1 Y1 Y3 59.53(8) 2_755 . ?
Y3 Y1 Y3 120.69(10) 3_775 . ?
O2_1 C1_1 C2_1 116.0(13) . . ?
O2_1 C1_1 O1_1 123.9(16) . . ?
C2_1 C1_1 O1_1 120.1(14) . . ?
C1_1 C2_1 C3_1 122.4(14) . . ?
C1_1 C2_1 C7_1 114.4(13) . . ?
C3_1 C2_1 C7_1 123.1(13) . . ?
C4_1 C3_1 C2_1 118.0(10) . . ?
C4_1 C3_1 H3_1 121.0 . . ?
C2_1 C3_1 H3_1 121.0 . . ?
C3_1 C4_1 C5_1 119.8(9) . . ?
C3_1 C4_1 H4_1 120.1 . . ?
C5_1 C4_1 H4_1 120.1 . . ?
C6_1 C5_1 C4_1 120.0(10) . . ?
C6_1 C5_1 C1A 126.1(14) . . ?
C4_1 C5_1 C1A 113.7(14) . . ?
C7_1 C6_1 C5_1 123.0(12) . . ?
C7_1 C6_1 H6_1 118.5 . . ?
C5_1 C6_1 H6_1 118.5 . . ?
C6_1 C7_1 C2_1 115.7(13) . . ?
C6_1 C7_1 H7_1 122.1 . . ?
C2_1 C7_1 H7_1 122.1 . . ?
C1_1 O1_1 Y3 134.7(12) . . ?
C1_1 O2_1 Y1 142.7(17) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C5_1 115.4(12) . . ?
C6A C1A C5_1 124.5(12) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2 120.0 . . ?
C3A C2A H2 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3 120.0 . . ?
C2A C3A H3 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C100 117.1(9) . . ?
C3A C4A C100 121.2(9) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5 120.0 . . ?
C4A C5A H5 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6 120.0 . . ?
C1A C6A H6 120.0 . . ?
O1F Y2 O1D 86.1(2) . . ?
O1F Y2 O2_2 76.8(6) . . ?
O1D Y2 O2_2 138.1(5) . . ?
O1F Y2 O1_6 151.3(6) . 8_666 ?
O1D Y2 O1_6 77.0(6) . 8_666 ?
O2_2 Y2 O1_6 100.5(10) . 8_666 ?
O1F Y2 O2_6 136.0(8) . 9_656 ?
O1D Y2 O2_6 78.2(6) . 9_656 ?
O1_6 Y2 O2_6 17.6(6) 8_666 9_656 ?
O1F Y2 O1A 116.2(4) . . ?
O1D Y2 O1A 132.5(4) . . ?
O2_2 Y2 O1A 89.1(6) . . ?
O1_6 Y2 O1A 92.2(6) 8_666 . ?
O2_6 Y2 O1A 104.4(8) 9_656 . ?
O1F Y2 Y3 61.75(7) . . ?
O1D Y2 Y3 111.26(15) . . ?
O2_2 Y2 Y3 93.9(5) . . ?
O1_6 Y2 Y3 146.3(6) 8_666 . ?
O2_6 Y2 Y3 161.8(8) 9_656 . ?
O1A Y2 Y3 57.6(4) . . ?
O1F Y2 Y2 84.62(14) . 3_775 ?
O1D Y2 Y2 33.01(6) . 3_775 ?
O2_2 Y2 Y2 106.5(5) . 3_775 ?
O1_6 Y2 Y2 68.6(5) 8_666 3_775 ?
O2_6 Y2 Y2 60.3(7) 9_656 3_775 ?
O1A Y2 Y2 156.8(4) . 3_775 ?
Y3 Y2 Y2 135.50(7) . 3_775 ?
O1F Y2 Y2 111.39(17) . 2_755 ?
O1D Y2 Y2 33.01(6) . 2_755 ?
O1_6 Y2 Y2 64.4(8) 8_666 2_755 ?
O2_6 Y2 Y2 75.1(4) 9_656 2_755 ?
O1A Y2 Y2 100.7(4) . 2_755 ?
Y3 Y2 Y2 104.08(9) . 2_755 ?
O1F Y2 Y3 88.08(10) . 5_756 ?
O1D Y2 Y3 81.39(9) . 5_756 ?
O1_6 Y2 Y3 111.7(8) 8_666 5_756 ?
O2_6 Y2 Y3 128.8(6) 9_656 5_756 ?
O1A Y2 Y3 59.7(4) . 5_756 ?
Y3 Y2 Y3 42.64(7) . 5_756 ?
O1F Y2 Y3 36.32(6) . 6_556 ?
O1D Y2 Y3 78.06(9) . 6_556 ?
O2_2 Y2 Y3 65.5(5) . 6_556 ?
O1_6 Y2 Y3 116.2(6) 8_666 6_556 ?
O2_6 Y2 Y3 99.8(8) 9_656 6_556 ?
O1A Y2 Y3 144.1(4) . 6_556 ?
Y3 Y2 Y3 97.45(7) . 6_556 ?
Y2 Y2 Y3 59.05(8) 3_775 6_556 ?
Y2 Y2 Y3 111.02(7) 2_755 6_556 ?
Y3 Y2 Y3 121.06(10) 5_756 6_556 ?
O1_2 C1_2 O2_2 122.1(15) . . ?
O1_2 C1_2 C2_2 119.4(13) . . ?
O2_2 C1_2 C2_2 118.5(13) . . ?
C3_2 C2_2 C7_2 117.4(14) . . ?
C3_2 C2_2 C1_2 123.7(15) . . ?
C7_2 C2_2 C1_2 118.7(14) . . ?
C4_2 C3_2 C2_2 120.7(12) . . ?
C4_2 C3_2 H3_2 119.6 . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C5_2 C4_2 C3_2 121.3(10) . . ?
C5_2 C4_2 H4_2 119.3 . . ?
C3_2 C4_2 H4_2 119.3 . . ?
C4_2 C5_2 C6_2 119.1(11) . . ?
C4_2 C5_2 C1 112.1(18) . . ?
C6_2 C5_2 C1 128.6(18) . . ?
C7_2 C6_2 C5_2 119.8(12) . . ?
C7_2 C6_2 H6_2 120.1 . . ?
C5_2 C6_2 H6_2 120.1 . . ?
C6_2 C7_2 C2_2 120.6(15) . . ?
C6_2 C7_2 H7_2 119.7 . . ?
C2_2 C7_2 H7_2 119.7 . . ?
C1_2 O1_2 Y3 142.1(11) . 6_556 ?
C1_2 O2_2 Y2 142.5(14) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C5_2 136(2) . . ?
C6 C1 C5_2 103(2) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C100 117.0(18) . . ?
C5 C4 C100 122.8(17) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
O1_2 Y3 O1E 87.5(4) 6_556 6_556 ?
O1_1 Y3 O1E 134.2(4) . 6_556 ?
O1_1 Y3 O1E 88.9(4) . 2_755 ?
O1E Y3 O1E 80.5(3) 6_556 2_755 ?
O1_2 Y3 O1F 74.8(3) 6_556 . ?
O1_1 Y3 O1F 80.2(4) . . ?
O1E Y3 O1F 135.4(2) 6_556 . ?
O1E Y3 O1F 136.1(2) 2_755 . ?
O1_1 Y3 O1B 120.9(4) . 6_556 ?
O1E Y3 O1B 48.9(3) 6_556 6_556 ?
O1E Y3 O1B 129.1(3) 2_755 6_556 ?
O1F Y3 O1B 91.9(3) . 6_556 ?
O1_1 Y3 Y3 142.5(4) . 5_756 ?
O1E Y3 Y3 59.2(3) 6_556 5_756 ?
O1E Y3 Y3 56.2(2) 2_755 5_756 ?
O1F Y3 Y3 114.24(15) . 5_756 ?
O1B Y3 Y3 94.1(3) 6_556 5_756 ?
O1_2 Y3 O1C 66.0(6) 6_556 . ?
O1_1 Y3 O1C 64.5(5) . . ?
O1E Y3 O1C 69.8(4) 6_556 . ?
O1E Y3 O1C 76.3(5) 2_755 . ?
O1F Y3 O1C 132.5(4) . . ?
O1B Y3 O1C 81.2(6) 6_556 . ?
Y3 Y3 O1C 113.1(3) 5_756 . ?
O1_2 Y3 O1A 134.4(5) 6_556 . ?
O1_1 Y3 O1A 61.2(6) . . ?
O1E Y3 O1A 116.0(6) 6_556 . ?
O1E Y3 O1A 35.8(5) 2_755 . ?
O1F Y3 O1A 105.2(6) . . ?
O1B Y3 O1A 162.8(6) 6_556 . ?
Y3 Y3 O1A 81.3(5) 5_756 . ?
O1C Y3 O1A 85.4(7) . . ?
O1_2 Y3 Y2 117.0(3) 6_556 . ?
O1E Y3 Y2 150.2(3) 6_556 . ?
O1E Y3 Y2 88.10(18) 2_755 . ?
O1F Y3 Y2 48.04(9) . . ?
O1B Y3 Y2 137.4(3) 6_556 . ?
Y3 Y3 Y2 91.59(11) 5_756 . ?
O1C Y3 Y2 134.0(4) . . ?
O1A Y3 Y2 59.6(6) . . ?
O1_1 Y3 Y1 120.6(4) . 6_556 ?
O1E Y3 Y1 87.3(2) 6_556 6_556 ?
O1E Y3 Y1 147.0(2) 2_755 6_556 ?
O1F Y3 Y1 48.07(8) . 6_556 ?
O1B Y3 Y1 50.3(3) 6_556 6_556 ?
Y3 Y3 Y1 91.25(11) 5_756 6_556 ?
O1C Y3 Y1 127.7(5) . 6_556 ?
O1A Y3 Y1 145.8(5) . 6_556 ?
O1_1 Y3 Y2 158.3(4) . 5_756 ?
O1E Y3 Y2 66.85(19) 6_556 5_756 ?
O1E Y3 Y2 101.7(2) 2_755 5_756 ?
O1F Y3 Y2 79.05(14) . 5_756 ?
O1B Y3 Y2 66.2(3) 6_556 5_756 ?
Y3 Y3 Y2 45.77(7) 5_756 5_756 ?
O1C Y3 Y2 136.2(4) . 5_756 ?
O1A Y3 Y2 118.8(4) . 5_756 ?
Y1 Y3 Y2 45.48(6) 6_556 5_756 ?
C4 C100 C4 110.8(11) 3_665 2_655 ?
C4 C100 C4 110.8(16) 3_665 . ?
C4 C100 C4 110.8(17) 2_655 . ?
C4 C100 C1_4 108.1(15) 3_665 . ?
C4 C100 C1_4 108.1(13) 2_655 . ?
C4 C100 C1_4 108.1(6) . . ?
C1_4 C100 C4A 113.5(11) . 3_665 ?
C4 C100 C4A 107(2) 3_665 2_655 ?
C4 C100 C4A 6(2) 2_655 2_655 ?
C4 C100 C4A 109.5(16) . 2_655 ?
C1_4 C100 C4A 113.5(13) . 2_655 ?
C4A C100 C4A 105.1(12) 3_665 2_655 ?
C1_4 C100 C4A 113.5(6) . . ?
C4A C100 C4A 105.1(14) 3_665 . ?
C4A C100 C4A 105.1(13) 2_655 . ?
O1E O1A Y3 67.3(6) 2_755 . ?
O1E O1A Y2 115.9(8) 2_755 . ?
Y3 O1A Y2 62.8(4) . . ?
Y1 O1B Y3 69.2(3) . 6_556 ?
Y1 O1D Y1 113.33(12) . 3_775 ?
Y1 O1D Y1 113.33(12) . 2_755 ?
Y1 O1D Y1 113.33(12) 3_775 2_755 ?
Y1 O1D Y2 74.36(8) . 3_775 ?
Y1 O1D Y2 41.11(7) 3_775 3_775 ?
Y1 O1D Y2 145.6(2) 2_755 3_775 ?
Y2 O1D Y2 113.97(11) 3_775 . ?
Y1 O1D Y2 145.6(2) . 2_755 ?
Y1 O1D Y2 74.37(8) 3_775 2_755 ?
Y1 O1D Y2 41.11(7) 2_755 2_755 ?
O1A O1E Y3 116.6(8) 3_775 6_556 ?
O1A O1E Y3 76.9(7) 3_775 3_775 ?
Y3 O1E Y3 64.62(17) 6_556 3_775 ?
Y1 O1F Y1 143.7(3) 6_556 . ?
Y2 O1F Y3 113.68(10) . 6_556 ?
Y2 O1F Y3 70.20(9) 6_556 6_556 ?
Y1 O1F Y3 112.67(10) 6_556 6_556 ?
Y1 O1F Y3 71.16(9) . 6_556 ?
Y2 O1F Y3 70.21(9) . . ?
Y2 O1F Y3 113.68(10) 6_556 . ?
Y1 O1F Y3 71.16(9) 6_556 . ?
Y1 O1F Y3 112.67(10) . . ?
Y3 O1F Y3 168.5(3) 6_556 . ?

