#------------------------------------------------------------------------------
#$Date: 2021-09-22 01:54:02 +0300 (Wed, 22 Sep 2021) $
#$Revision: 269230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708376.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_7708376
loop_
_publ_author_name
'Shephard, Angus'
'Ali, Safaa'
'Wang, Jun'
'Guo, Zhifang'
'Davies, Murray S.'
'Deacon, Glen B.'
'Junk, Peter Courtney'
_publ_section_title
;
 New lanthanoid biphenolate complexes, their further reactivity with
 trimethylaluminium and catalytic activity for the polymerisation of
 rac-lactide
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02513A
_journal_year                    2021
_chemical_formula_moiety         'C54 H77 O6 Y, C7 H8'
_chemical_formula_sum            'C61 H85 O6 Y'
_chemical_formula_weight         1003.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-16 deposited with the CCDC.	2021-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.74(3)
_cell_angle_beta                 106.42(3)
_cell_angle_gamma                93.08(3)
_cell_formula_units_Z            2
_cell_length_a                   12.386(3)
_cell_length_b                   14.465(3)
_cell_length_c                   17.062(3)
_cell_measurement_reflns_used    7923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2777.4(13)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34526
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.312
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0177(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         9003
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0745P)²+1.1646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7923
_reflns_number_total             9003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02513a2.cif
_cod_data_source_block           1b
_cod_original_cell_volume        2777.3(11)
_cod_database_code               7708376
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.898
_shelx_estimated_absorpt_t_min   0.810
_olex2_refinement_description
;
1. Others
 Fixed Sof: H51A(0.7) H51B(0.7) H51C(0.3) H51D(0.3) H50A(0.75) H50B(0.75)
 H50C(0.25) H50D(0.25) H53A(0.7) H53B(0.7) H53C(0.3) H53D(0.3) H48A(0.75)
 H48B(0.75) H48C(0.25) H48D(0.25) C49(0.75) H49A(0.75) H49B(0.75) C52(0.68)
 H52A(0.68) H52B(0.68) C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C56(0.5) C57(0.5)
 H57(0.5) C58(0.5) H58(0.5) C59(0.5) H59(0.5) C60(0.5) H60(0.5) C61(0.5)
 H61(0.5) C52A(0.32) H52C(0.32) H52D(0.32) C65(0.5) H65(0.5) C66(0.5) H66(0.5)
 C67(0.5) H67(0.5) C68(0.5) H68(0.5) C63(0.5) C64(0.5) H64(0.5) C62(0.5)
 H62A(0.5) H62B(0.5) H62C(0.5) C49A(0.25) H49C(0.25) H49D(0.25)
 Fixed Uiso: H1(0.036) H6(0.029) H3A(0.041) H3B(0.041) H3C(0.041) H16(0.032)
 H39(0.035) H2A(0.045) H2B(0.045) H2C(0.045) H8(0.031) H22A(0.043) H22B(0.043)
 H22C(0.043) H29(0.034) H37(0.039) H14(0.031) H47A(0.034) H47B(0.034)
 H31(0.033) H1A(0.04) H1B(0.04) H1C(0.04) H45A(0.043) H45B(0.043) H45C(0.043)
 H35A(0.031) H35B(0.031) H51A(0.042) H51B(0.042) H51C(0.042) H51D(0.042)
 H46A(0.046) H46B(0.046) H46C(0.046) H50A(0.039) H50B(0.039) H50C(0.039)
 H50D(0.039) H25A(0.058) H25B(0.058) H25C(0.058) H54A(0.035) H54B(0.035)
 H21A(0.049) H21B(0.049) H21C(0.049) H11A(0.064) H11B(0.064) H11C(0.064)
 H12A(0.03) H12B(0.03) H34A(0.063) H34B(0.063) H34C(0.063) H24A(0.056)
 H24B(0.056) H24C(0.056) H44A(0.05) H44B(0.05) H44C(0.05) H26A(0.058)
 H26B(0.058) H26C(0.058) H23A(0.05) H23B(0.05) H23C(0.05) H19A(0.055)
 H19B(0.055) H19C(0.055) H53A(0.051) H53B(0.051) H53C(0.051) H53D(0.051)
 H48A(0.056) H48B(0.056) H48C(0.056) H48D(0.056) H42A(0.081) H42B(0.081)
 H42C(0.081) H49A(0.05) H49B(0.05) H52A(0.043) H52B(0.043) H55A(0.152)
 H55B(0.152) H55C(0.152) H57(0.084) H58(0.112) H59(0.138) H60(0.14) H61(0.115)
 H52C(0.042) H52D(0.042) H65(0.061) H66(0.052) H67(0.054) H68(0.062) H64(0.066)
 H62A(0.087) H62B(0.087) H62C(0.087) H49C(0.04) H49D(0.04)
 Fixed X: H6(0.897205) H3A(0.671931) H3B(0.662814) H3C(0.587711) H16(0.195845)
 H39(0.334198) H2A(0.933887) H2B(0.874279) H2C(0.874804) H8(0.728217)
 H22A(0.143148) H22B(0.043611) H22C(0.173867) H29(0.183818) H37(0.068971)
 H14(0.52743) H47A(0.489722) H47B(0.469791) H31(0.101436) H1A(0.817159)
 H1B(0.760078) H1C(0.681594) H45A(0.661251) H45B(0.569967) H45C(0.569579)
 H35A(0.080624) H35B(0.196333) H51A(0.2102) H51B(0.296258) H51C(0.335055)
 H51D(0.218103) H46A(0.506258) H46B(0.465537) H46C(0.597128) H50A(0.631245)
 H50B(0.703015) H50C(0.632464) H50D(0.684796) H25A(0.240797) H25B(0.134596)
 H25C(0.238259) H54A(0.470835) H54B(0.341723) H21A(0.119188) H21B(-0.000166)
 H21C(0.104705) H11A(0.987895) H11B(0.898386) H11C(0.948453) H12A(0.568447)
 H12B(0.512589) H34A(0.037262) H34B(0.055221) H34C(0.154871) H24A(0.423178)
 H24B(0.444341) H24C(0.43244) H44A(0.611264) H44B(0.482855) H44C(0.51967)
 H26A(0.280766) H26B(0.293759) H26C(0.17175) H23A(0.02892) H23B(-0.043556)
 H23C(0.050867) H19A(0.366616) H19B(0.322675) H19C(0.455521) H53A(0.324308)
 H53B(0.457185) H53C(0.452757) H53D(0.368229) H48A(0.680889) H48B(0.631687)
 H48C(0.635608) H48D(0.659268) H42A(0.059962) H42B(0.073147) H42C(0.161423)
 H49A(0.67015) H49B(0.776482) H52A(0.422644) H52B(0.303014) H55A(-0.099668)
 H55B(-0.155025) H55C(-0.208733) H57(-0.146495) H58(-0.032257) H59(0.124759)
 H60(0.169667) H61(0.049649) H52C(0.196852) H52D(0.268888) H65(0.025952)
 H66(0.165928) H67(0.110933) H68(-0.077697) H64(-0.163748) H62A(-0.240416)
 H62B(-0.246305) H62C(-0.258071) H49C(0.767921) H49D(0.770958)
 Fixed Y: H6(0.921274) H3A(1.001147) H3B(1.014027) H3C(0.923889) H16(0.773472)
 H39(0.800267) H2A(0.93679) H2B(1.025727) H2C(1.002029) H8(0.731658)
 H22A(0.862485) H22B(0.793517) H22C(0.786355) H29(0.263621) H37(0.659379)
 H14(0.742592) H47A(0.559262) H47B(0.464858) H31(0.482826) H1A(0.79186)
 H1B(0.862545) H1C(0.784688) H45A(0.782144) H45B(0.694658) H45C(0.724398)
 H35A(0.637768) H35B(0.672523) H51A(0.898599) H51B(0.881062) H51C(0.917656)
 H51D(0.863303) H46A(0.88237) H46B(0.95302) H46C(0.940998) H50A(0.54586)
 H50B(0.630123) H50C(0.514727) H50D(0.628415) H25A(0.368068) H25B(0.381218)
 H25C(0.468457) H54A(0.907684) H54B(0.896231) H21A(0.614079) H21B(0.607757)
 H21C(0.567746) H11A(0.821099) H11B(0.830808) H11C(0.924499) H12A(0.617471)
 H12B(0.63174) H34A(0.318126) H34B(0.230116) H34C(0.274737) H24A(0.459907)
 H24B(0.36021) H24C(0.365498) H44A(0.893253) H44B(0.912198) H44C(0.81)
 H26A(0.225093) H26B(0.217496) H26C(0.223776) H23A(0.686598) H23B(0.731106)
 H23C(0.801202) H19A(0.741183) H19B(0.841419) H19C(0.833367) H53A(1.043997)
 H53B(1.059438) H53C(1.046576) H53D(1.059327) H48A(0.553798) H48B(0.438794)
 H48C(0.429495) H48D(0.527811) H42A(0.779387) H42B(0.668957) H42C(0.756919)
 H49A(0.427592) H49B(0.5069) H52A(1.021622) H52B(1.058234) H55A(1.025934)
 H55B(0.920057) H55C(1.01444) H57(1.094336) H58(1.107602) H59(1.025284)
 H60(0.932282) H61(0.912776) H52C(0.983872) H52D(1.043259) H65(0.40416)
 H66(0.50197) H67(0.602914) H68(0.625436) H64(0.42637) H62A(0.482061)
 H62B(0.461216) H62C(0.567631) H49C(0.602119) H49D(0.495388)
 Fixed Z: H6(0.532635) H3A(0.318788) H3B(0.412952) H3C(0.332698) H16(0.575038)
 H39(-0.11138) H2A(0.417646) H2B(0.458437) H2C(0.360967) H8(0.603665)
 H22A(0.400361) H22B(0.318358) H22C(0.323797) H29(0.025207) H37(-0.079784)
 H14(0.625403) H47A(0.076773) H47B(0.105788) H31(-0.070352) H1A(0.299977)
 H1B(0.248487) H1C(0.266579) H45A(0.072386) H45B(0.000015) H45C(0.097823)
 H35A(0.053869) H35B(0.132307) H51A(0.23573) H51B(0.179015) H51C(0.201454)
 H51D(0.200016) H46A(0.163258) H46B(0.107156) H46C(0.137796) H50A(0.306988)
 H50B(0.290157) H50C(0.283029) H50D(0.311709) H25A(0.307924) H25B(0.234725)
 H25C(0.285991) H54A(0.410774) H54B(0.412573) H21A(0.288779) H21B(0.307343)
 H21C(0.360469) H11A(0.653501) H11B(0.706103) H11C(0.688499) H12A(0.497651)
 H12B(0.406226) H34A(-0.16301) H34B(-0.123609) H34C(-0.150654) H24A(0.253921)
 H24B(0.192945) H24C(0.285068) H44A(-0.007095) H44B(-0.041525) H44C(-0.084045)
 H26A(0.218723) H26B(0.126469) H26C(0.140728) H23A(0.477696) H23B(0.407296)
 H23C(0.492142) H19A(0.728654) H19B(0.721608) H19C(0.742445) H53A(0.402801)
 H53B(0.411244) H53C(0.371323) H53D(0.42955) H48A(0.104242) H48B(0.068832)
 H48C(0.094685) H48D(0.072707) H42A(-0.184708) H42B(-0.229799) H42C(-0.224999)
 H49A(0.206311) H49B(0.221132) H52A(0.270883) H52B(0.274465) H55A(0.166076)
 H55B(0.098881) H55C(0.084747) H57(-0.000524) H58(-0.084326) H59(-0.081236)
 H60(0.012509) H61(0.090879) H52C(0.300203) H52D(0.259837) H65(0.394453)
 H66(0.520317) H67(0.630039) H68(0.612034) H64(0.373949) H62A(0.513586)
 H62B(0.41501) H62C(0.471122) H49C(0.201741) H49D(0.213029)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Y1 Y 0.41541(2) 0.69534(2) 0.24681(2) 0.01812(10) Uani 1 1 d D . . . .
O2 O 0.56414(14) 0.76264(12) 0.35064(11) 0.0226(4) Uani 1 1 d . . . . .
O1 O 0.32942(14) 0.67871(13) 0.35329(11) 0.0238(4) Uani 1 1 d D . . . .
H1 H 0.2986(16) 0.6199(9) 0.3289(10) 0.036 Uiso 1 1 d D U . . .
O4 O 0.39300(14) 0.72370(13) 0.12914(11) 0.0228(4) Uani 1 1 d . . . . .
O3 O 0.28798(15) 0.56511(12) 0.20643(11) 0.0244(4) Uani 1 1 d . . . . .
O5 O 0.54254(15) 0.58785(13) 0.20643(12) 0.0263(4) Uani 1 1 d . . . . .
O6 O 0.35476(15) 0.85042(13) 0.29166(12) 0.0261(4) Uani 1 1 d . . . . .
C17 C 0.2404(2) 0.72691(18) 0.46650(17) 0.0233(5) Uani 1 1 d . . . . .
C6 C 0.8324(2) 0.87500(19) 0.52024(17) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.897205 0.921274 0.532635 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1210(2) 0.71980(19) 0.40227(18) 0.0261(6) Uani 1 1 d . . . . .
C7 C 0.8271(2) 0.8306(2) 0.58140(18) 0.0274(6) Uani 1 1 d . . . . .
C18 C 0.3362(2) 0.70290(18) 0.43983(16) 0.0220(5) Uani 1 1 d D . . . .
C5 C 0.7463(2) 0.85484(18) 0.44068(17) 0.0213(5) Uani 1 1 d . . . . .
C36 C 0.2147(2) 0.68444(19) 0.01969(18) 0.0255(6) Uani 1 1 d . . . . .
C3 C 0.6612(2) 0.96656(19) 0.35831(18) 0.0270(6) Uani 1 1 d . . . . .
H3A H 0.671931 1.001147 0.318788 0.041 Uiso 1 1 calc R U . . .
H3B H 0.662814 1.014027 0.412952 0.041 Uiso 1 1 calc R U . . .
H3C H 0.587711 0.923889 0.332698 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4429(2) 0.70552(18) 0.49836(17) 0.0226(5) Uani 1 1 d . . . . .
C16 C 0.2586(2) 0.75726(19) 0.55489(18) 0.0269(6) Uani 1 1 d . . . . .
H16 H 0.195845 0.773472 0.575038 0.032 Uiso 1 1 calc R U . . .
C28 C 0.2321(2) 0.39602(19) 0.11726(17) 0.0247(5) Uani 1 1 d . . . . .
C39 C 0.3039(2) 0.7712(2) -0.07736(18) 0.0290(6) Uani 1 1 d . . . . .
H39 H 0.334198 0.800267 -0.111380 0.035 Uiso 1 1 calc R U . . .
C40 C 0.3764(2) 0.77180(19) 0.00267(17) 0.0238(5) Uani 1 1 d . . . . .
C2 C 0.8703(2) 0.9735(2) 0.40576(18) 0.0297(6) Uani 1 1 d . . . . .
H2A H 0.933887 0.936790 0.417646 0.045 Uiso 1 1 calc R U . . .
H2B H 0.874279 1.025727 0.458437 0.045 Uiso 1 1 calc R U . . .
H2C H 0.874804 1.002029 0.360967 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7324(2) 0.76345(19) 0.56281(17) 0.0257(6) Uani 1 1 d . . . . .
H8 H 0.728217 0.731658 0.603665 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1203(2) 0.7976(2) 0.35712(18) 0.0283(6) Uani 1 1 d . . . . .
H22A H 0.143148 0.862485 0.400361 0.043 Uiso 1 1 calc R U . . .
H22B H 0.043611 0.793517 0.318358 0.043 Uiso 1 1 calc R U . . .
H22C H 0.173867 0.786355 0.323797 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1849(2) 0.3316(2) 0.03386(18) 0.0286(6) Uani 1 1 d . . . . .
H29 H 0.183818 0.263621 0.025207 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1468(2) 0.6874(2) -0.05939(19) 0.0324(6) Uani 1 1 d . . . . .
H37 H 0.068971 0.659379 -0.079784 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7575(2) 0.90466(19) 0.37479(17) 0.0235(5) Uani 1 1 d . . . . .
C14 C 0.4549(2) 0.73825(19) 0.58512(17) 0.0262(6) Uani 1 1 d . . . . .
H14 H 0.527430 0.742592 0.625403 0.031 Uiso 1 1 calc R U . . .
C47 C 0.5225(2) 0.5250(2) 0.11854(18) 0.0286(6) Uani 1 1 d . . . . .
H47A H 0.489722 0.559262 0.076773 0.034 Uiso 1 1 calc R U . . .
H47B H 0.469791 0.464858 0.105788 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1358(2) 0.4609(2) -0.02300(18) 0.0279(6) Uani 1 1 d . . . . .
H31 H 0.101436 0.482826 -0.070352 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2769(2) 0.3574(2) 0.19403(19) 0.0299(6) Uani 1 1 d . . . . .
C32 C 0.1809(2) 0.52881(19) 0.05843(17) 0.0236(5) Uani 1 1 d . . . . .
C10 C 0.6496(2) 0.78628(18) 0.42426(16) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.7537(2) 0.8292(2) 0.28982(17) 0.0264(6) Uani 1 1 d . . . . .
H1A H 0.817159 0.791860 0.299977 0.040 Uiso 1 1 calc R U . . .
H1B H 0.760078 0.862545 0.248487 0.040 Uiso 1 1 calc R U . . .
H1C H 0.681594 0.784688 0.266579 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5827(2) 0.7492(2) 0.05305(19) 0.0288(6) Uani 1 1 d . . . . .
H45A H 0.661251 0.782144 0.072386 0.043 Uiso 1 1 calc R U . . .
H45B H 0.569967 0.694658 0.000015 0.043 Uiso 1 1 calc R U . . .
H45C H 0.569579 0.724398 0.097823 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1634(2) 0.63493(19) 0.07037(18) 0.0259(6) Uani 1 1 d . . . . .
H35A H 0.080624 0.637768 0.053869 0.031 Uiso 1 1 calc R U . . .
H35B H 0.196333 0.672523 0.132307 0.031 Uiso 1 1 calc R U . . .
C41 C 0.3304(2) 0.72703(18) 0.05209(16) 0.0211(5) Uani 1 1 d . . . . .
C51 C 0.2912(2) 0.9041(2) 0.2382(2) 0.0350(7) Uani 1 1 d . . . . .
H51A H 0.210200 0.898599 0.235730 0.042 Uiso 0.7 1 calc R U P A 1
H51B H 0.296258 0.881062 0.179015 0.042 Uiso 0.7 1 calc R U P A 1
H51C H 0.335055 0.917656 0.201454 0.042 Uiso 0.3 1 calc R U P B 2
H51D H 0.218103 0.863303 0.200016 0.042 Uiso 0.3 1 calc R U P B 2
C33 C 0.2350(2) 0.49740(19) 0.12886(16) 0.0224(5) Uani 1 1 d . . . . .
C15 C 0.3645(2) 0.7652(2) 0.61571(18) 0.0277(6) Uani 1 1 d . . . . .
C38 C 0.1899(2) 0.7301(2) -0.10931(19) 0.0344(7) Uani 1 1 d . . . . .
C43 C 0.5000(2) 0.82202(19) 0.03566(17) 0.0255(6) Uani 1 1 d . . . . .
C30 C 0.1394(2) 0.3621(2) -0.03736(18) 0.0297(6) Uani 1 1 d . . . . .
C46 C 0.5189(2) 0.9073(2) 0.11843(18) 0.0303(6) Uani 1 1 d . . . . .
H46A H 0.506258 0.882370 0.163258 0.046 Uiso 1 1 calc R U . . .
H46B H 0.465537 0.953020 0.107156 0.046 Uiso 1 1 calc R U . . .
H46C H 0.597128 0.940998 0.137796 0.046 Uiso 1 1 calc R U . . .
C50 C 0.6472(2) 0.5696(2) 0.26189(19) 0.0325(6) Uani 1 1 d . . . . .
H50A H 0.631245 0.545860 0.306988 0.039 Uiso 0.75 1 calc R U P C 1
H50B H 0.703015 0.630123 0.290157 0.039 Uiso 0.75 1 calc R U P C 1
H50C H 0.632464 0.514727 0.283029 0.039 Uiso 0.25 1 calc R U P D 2
H50D H 0.684796 0.628415 0.311709 0.039 Uiso 0.25 1 calc R U P D 2
C25 C 0.2172(3) 0.3974(2) 0.2618(2) 0.0387(7) Uani 1 1 d . . . . .
H25A H 0.240797 0.368068 0.307924 0.058 Uiso 1 1 calc R U . . .
H25B H 0.134596 0.381218 0.234725 0.058 Uiso 1 1 calc R U . . .
H25C H 0.238259 0.468457 0.285991 0.058 Uiso 1 1 calc R U . . .
C54 C 0.3916(2) 0.91381(19) 0.38125(18) 0.0290(6) Uani 1 1 d . . . . .
H54A H 0.470835 0.907684 0.410774 0.035 Uiso 1 1 calc R U . . .
H54B H 0.341723 0.896231 0.412573 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0827(2) 0.6181(2) 0.3334(2) 0.0329(6) Uani 1 1 d . . . . .
H21A H 0.119188 0.614079 0.288779 0.049 Uiso 1 1 calc DR U . . .
H21B H -0.000166 0.607757 0.307343 0.049 Uiso 1 1 calc R U . . .
H21C H 0.104705 0.567746 0.360469 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9240(2) 0.8538(3) 0.6647(2) 0.0426(8) Uani 1 1 d . . . . .
H11A H 0.987895 0.821099 0.653501 0.064 Uiso 1 1 calc R U . . .
H11B H 0.898386 0.830808 0.706103 0.064 Uiso 1 1 calc R U . . .
H11C H 0.948453 0.924499 0.688499 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6428(2) 0.74081(18) 0.48623(17) 0.0233(5) Uani 1 1 d . . . . .
C12 C 0.5417(2) 0.66629(19) 0.46898(18) 0.0246(5) Uani 1 1 d . . . . .
H12A H 0.568447 0.617471 0.497651 0.030 Uiso 1 1 calc R U . . .
H12B H 0.512589 0.631740 0.406226 0.030 Uiso 1 1 calc R U . . .
C34 C 0.0926(3) 0.2900(2) -0.1264(2) 0.0417(7) Uani 1 1 d . . . . .
H34A H 0.037262 0.318126 -0.163010 0.063 Uiso 1 1 calc R U . . .
H34B H 0.055221 0.230116 -0.123609 0.063 Uiso 1 1 calc R U . . .
H34C H 0.154871 0.274737 -0.150654 0.063 Uiso 1 1 calc R U . . .
C24 C 0.4059(2) 0.3886(2) 0.2352(2) 0.0371(7) Uani 1 1 d . . . . .
H24A H 0.423178 0.459907 0.253921 0.056 Uiso 1 1 calc R U . . .
H24B H 0.444341 0.360210 0.192945 0.056 Uiso 1 1 calc R U . . .
H24C H 0.432440 0.365498 0.285068 0.056 Uiso 1 1 calc R U . . .
C44 C 0.5313(2) 0.8631(2) -0.03025(19) 0.0331(6) Uani 1 1 d . . . . .
H44A H 0.611264 0.893253 -0.007095 0.050 Uiso 1 1 calc R U . . .
H44B H 0.482855 0.912198 -0.041525 0.050 Uiso 1 1 calc R U . . .
H44C H 0.519670 0.810000 -0.084045 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2537(3) 0.2459(2) 0.1676(2) 0.0387(7) Uani 1 1 d . . . . .
H26A H 0.280766 0.225093 0.218723 0.058 Uiso 1 1 calc R U . . .
H26B H 0.293759 0.217496 0.126469 0.058 Uiso 1 1 calc R U . . .
H26C H 0.171750 0.223776 0.140728 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0312(2) 0.7362(2) 0.4491(2) 0.0331(6) Uani 1 1 d . . . . .
H23A H 0.028920 0.686598 0.477696 0.050 Uiso 1 1 calc R U . . .
H23B H -0.043556 0.731106 0.407296 0.050 Uiso 1 1 calc R U . . .
H23C H 0.050867 0.801202 0.492142 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3786(3) 0.7981(2) 0.71031(19) 0.0367(7) Uani 1 1 d . . . . .
H19A H 0.366616 0.741183 0.728654 0.055 Uiso 1 1 calc R U . . .
H19B H 0.322675 0.841419 0.721608 0.055 Uiso 1 1 calc R U . . .
H19C H 0.455521 0.833367 0.742445 0.055 Uiso 1 1 calc R U . . .
C53 C 0.3835(3) 1.0168(2) 0.3781(2) 0.0422(8) Uani 1 1 d . . . . .
H53A H 0.324308 1.043997 0.402801 0.051 Uiso 0.7 1 calc R U P E 1
H53B H 0.457185 1.059438 0.411244 0.051 Uiso 0.7 1 calc R U P E 1
H53C H 0.452757 1.046576 0.371323 0.051 Uiso 0.3 1 calc R U P F 2
H53D H 0.368229 1.059327 0.429550 0.051 Uiso 0.3 1 calc R U P F 2
C48 C 0.6377(3) 0.5012(3) 0.1144(2) 0.0469(8) Uani 1 1 d . . . . .
H48A H 0.680889 0.553798 0.104242 0.056 Uiso 0.75 1 calc R U P G 1
H48B H 0.631687 0.438794 0.068832 0.056 Uiso 0.75 1 calc R U P G 1
H48C H 0.635608 0.429495 0.094685 0.056 Uiso 0.25 1 calc R U P H 2
H48D H 0.659268 0.527811 0.072707 0.056 Uiso 0.25 1 calc R U P H 2
C42 C 0.1145(3) 0.7342(3) -0.1947(2) 0.0537(10) Uani 1 1 d . . . . .
H42A H 0.059962 0.779387 -0.184708 0.081 Uiso 1 1 calc R U . . .
H42B H 0.073147 0.668957 -0.229799 0.081 Uiso 1 1 calc R U . . .
H42C H 0.161423 0.756919 -0.224999 0.081 Uiso 1 1 calc R U . . .
C49 C 0.6925(4) 0.4934(4) 0.2042(3) 0.0420(11) Uani 0.75 1 d . . P I 1
H49A H 0.670150 0.427592 0.206311 0.050 Uiso 0.75 1 calc R U P I 1
H49B H 0.776482 0.506900 0.221132 0.050 Uiso 0.75 1 calc R U P I 1
C52 C 0.3536(4) 1.0101(3) 0.2871(3) 0.0357(10) Uani 0.68 1 d . . P J 1
H52A H 0.422644 1.021622 0.270883 0.043 Uiso 0.68 1 calc R U P J 1
H52B H 0.303014 1.058234 0.274465 0.043 Uiso 0.68 1 calc R U P J 1
C55 C -0.1378(9) 0.9893(9) 0.1052(8) 0.101(3) Uani 0.5 1 d D U P K -1
H55A H -0.099668 1.025934 0.166076 0.152 Uiso 0.5 1 calc R U P K -1
H55B H -0.155025 0.920057 0.098881 0.152 Uiso 0.5 1 calc R U P K -1
H55C H -0.208733 1.014440 0.084747 0.152 Uiso 0.5 1 calc R U P K -1
C56 C -0.0608(12) 1.0006(11) 0.0529(10) 0.077(3) Uani 0.5 1 d D U P K -1
C57 C -0.0835(14) 1.0595(14) 0.0011(12) 0.070(3) Uani 0.5 1 d D U P K -1
H57 H -0.146495 1.094336 -0.000524 0.084 Uiso 0.5 1 calc R U P K -1
C58 C -0.0148(19) 1.0678(19) -0.0481(16) 0.094(5) Uani 0.5 1 d D U P K -1
H58 H -0.032257 1.107602 -0.084326 0.112 Uiso 0.5 1 calc R U P K -1
C59 C 0.0788(18) 1.0198(17) -0.0462(15) 0.115(6) Uani 0.5 1 d D U P K -1
H59 H 0.124759 1.025284 -0.081236 0.138 Uiso 0.5 1 calc R U P K -1
C60 C 0.1038(19) 0.9638(17) 0.0079(17) 0.117(7) Uani 0.5 1 d D U P K -1
H60 H 0.169667 0.932282 0.012509 0.140 Uiso 0.5 1 calc R U P K -1
C61 C 0.0331(16) 0.9535(18) 0.0554(17) 0.095(6) Uani 0.5 1 d D U P K -1
H61 H 0.049649 0.912776 0.090879 0.115 Uiso 0.5 1 calc R U P K -1
C52A C 0.2696(9) 0.9920(7) 0.2878(6) 0.035(2) Uani 0.32 1 d . . P J 2
H52C H 0.196852 0.983872 0.300203 0.042 Uiso 0.32 1 calc R U P J 2
H52D H 0.268888 1.043259 0.259837 0.042 Uiso 0.32 1 calc R U P J 2
C65 C 0.0051(8) 0.4506(7) 0.4376(5) 0.050(2) Uani 0.5 1 d D U P L -1
H65 H 0.025952 0.404160 0.394453 0.061 Uiso 0.5 1 calc R U P L -1
C66 C 0.0876(6) 0.5064(5) 0.5130(5) 0.0435(17) Uani 0.5 1 d D U P L -1
H66 H 0.165928 0.501970 0.520317 0.052 Uiso 0.5 1 calc R U P L -1
C67 C 0.0545(8) 0.5682(6) 0.5770(5) 0.045(2) Uani 0.5 1 d D U P L -1
H67 H 0.110933 0.602914 0.630039 0.054 Uiso 0.5 1 calc R U P L -1
C68 C -0.0558(7) 0.5819(6) 0.5677(5) 0.0518(18) Uani 0.5 1 d D U P L -1
H68 H -0.077697 0.625436 0.612034 0.062 Uiso 0.5 1 calc R U P L -1
C63 C -0.1314(8) 0.5299(6) 0.4918(5) 0.0593(18) Uani 0.5 1 d D U P L -1
C64 C -0.1059(7) 0.4627(6) 0.4257(6) 0.0548(19) Uani 0.5 1 d D U P L -1
H64 H -0.163748 0.426370 0.373949 0.066 Uiso 0.5 1 calc R U P L -1
C62 C -0.2207(7) 0.5098(6) 0.4725(5) 0.0583(18) Uani 0.5 1 d D U P L -1
H62A H -0.240416 0.482061 0.513586 0.087 Uiso 0.5 1 calc R U P L -1
H62B H -0.246305 0.461216 0.415010 0.087 Uiso 0.5 1 calc R U P L -1
H62C H -0.258071 0.567631 0.471122 0.087 Uiso 0.5 1 calc R U P L -1
C49A C 0.7206(10) 0.5431(11) 0.1988(9) 0.033(3) Uani 0.25 1 d . . P I 2
H49C H 0.767921 0.602119 0.201741 0.040 Uiso 0.25 1 calc R U P I 2
H49D H 0.770958 0.495388 0.213029 0.040 Uiso 0.25 1 calc R U P I 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
_geom_angle_publ_flag
O2 Y1 O1 86.59(7) . . ?
O2 Y1 O3 136.97(7) . . ?
O2 Y1 O5 80.86(7) . . ?
O2 Y1 O6 83.26(7) . . ?
O4 Y1 O2 119.00(7) . . ?
O4 Y1 O1 146.64(6) . . ?
O4 Y1 O3 101.23(7) . . ?
O4 Y1 O5 86.88(7) . . ?
O4 Y1 O6 84.49(7) . . ?
O3 Y1 O1 64.33(7) . . ?
O3 Y1 O5 87.12(7) . . ?
O3 Y1 O6 117.19(7) . . ?
O5 Y1 O1 120.16(6) . . ?
O5 Y1 O6 155.37(7) . . ?
O6 Y1 O1 77.31(7) . . ?
C10 O2 Y1 164.39(16) . . ?
Y1 O1 H1 98.1(11) . . ?
C18 O1 Y1 148.13(15) . . ?
C18 O1 H1 107.9(12) . . ?
C41 O4 Y1 153.61(16) . . ?
C33 O3 Y1 132.52(15) . . ?
C47 O5 Y1 122.99(14) . . ?
C47 O5 C50 108.97(19) . . ?
C50 O5 Y1 128.00(16) . . ?
C51 O6 Y1 128.32(17) . . ?
C51 O6 C54 108.2(2) . . ?
C54 O6 Y1 123.01(14) . . ?
C18 C17 C20 122.9(2) . . ?
C16 C17 C20 121.1(2) . . ?
C16 C17 C18 116.1(2) . . ?
C7 C6 H6 118.4 . . ?
C7 C6 C5 123.2(2) . . ?
C5 C6 H6 118.4 . . ?
C22 C20 C17 110.6(2) . . ?
C22 C20 C21 109.0(2) . . ?
C21 C20 C17 111.7(2) . . ?
C23 C20 C17 110.8(2) . . ?
C23 C20 C22 107.8(2) . . ?
C23 C20 C21 106.8(2) . . ?
C6 C7 C11 120.5(3) . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 C11 121.5(2) . . ?
O1 C18 C17 120.7(2) . . ?
O1 C18 C13 116.8(2) . . ?
C13 C18 C17 122.4(2) . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 C10 117.2(2) . . ?
C10 C5 C4 121.7(2) . . ?
C37 C36 C35 119.1(2) . . ?
C37 C36 C41 120.3(2) . . ?
C41 C36 C35 120.6(2) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C18 C13 C12 122.3(2) . . ?
C14 C13 C18 118.1(2) . . ?
C14 C13 C12 119.5(2) . . ?
C17 C16 H16 118.3 . . ?
C17 C16 C15 123.5(2) . . ?
C15 C16 H16 118.3 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 C33 117.7(2) . . ?
C33 C28 C27 121.6(2) . . ?
C40 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123.3(3) . . ?
C39 C40 C41 117.7(2) . . ?
C39 C40 C43 120.6(2) . . ?
C41 C40 C43 121.7(2) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.2(2) . . ?
C9 C8 H8 118.9 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C29 H29 118.4 . . ?
C30 C29 C28 123.1(3) . . ?
C30 C29 H29 118.4 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.6(3) . . ?
C38 C37 H37 119.2 . . ?
C5 C4 C3 110.2(2) . . ?
C5 C4 C2 112.3(2) . . ?
C2 C4 C3 107.0(2) . . ?
C1 C4 C5 110.9(2) . . ?
C1 C4 C3 109.6(2) . . ?
C1 C4 C2 106.6(2) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.3(2) . . ?
C15 C14 H14 118.9 . . ?
O5 C47 H47A 110.8 . . ?
O5 C47 H47B 110.8 . . ?
O5 C47 C48 104.9(2) . . ?
H47A C47 H47B 108.8 . . ?
C48 C47 H47A 110.8 . . ?
C48 C47 H47B 110.8 . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(3) . . ?
C25 C27 C28 109.8(2) . . ?
C24 C27 C28 110.5(2) . . ?
C24 C27 C25 109.4(3) . . ?
C26 C27 C28 112.5(2) . . ?
C26 C27 C25 106.9(2) . . ?
C26 C27 C24 107.6(2) . . ?
C31 C32 C35 118.7(2) . . ?
C31 C32 C33 119.5(2) . . ?
C33 C32 C35 121.6(2) . . ?
O2 C10 C5 121.3(2) . . ?
O2 C10 C9 118.5(2) . . ?
C9 C10 C5 120.2(2) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
C36 C35 C32 115.5(2) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C32 C35 H35A 108.4 . . ?
C32 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
O4 C41 C36 118.6(2) . . ?
O4 C41 C40 122.1(2) . . ?
C36 C41 C40 119.3(2) . . ?
O6 C51 H51A 111.4 . . ?
O6 C51 H51B 111.4 . . ?
O6 C51 H51C 109.3 . . ?
O6 C51 H51D 109.3 . . ?
O6 C51 C52 101.6(3) . . ?
H51A C51 H51B 109.3 . . ?
H51C C51 H51D 107.9 . . ?
C52 C51 H51A 111.4 . . ?
C52 C51 H51B 111.4 . . ?
C52A C51 O6 111.8(4) . . ?
C52A C51 H51C 109.3 . . ?
C52A C51 H51D 109.3 . . ?
O3 C33 C28 121.5(2) . . ?
O3 C33 C32 119.0(2) . . ?
C32 C33 C28 119.5(2) . . ?
C16 C15 C19 120.9(3) . . ?
C14 C15 C16 117.6(3) . . ?
C14 C15 C19 121.5(2) . . ?
C39 C38 C42 121.2(3) . . ?
C37 C38 C39 117.8(2) . . ?
C37 C38 C42 121.0(3) . . ?
C40 C43 C45 110.7(2) . . ?
C40 C43 C46 109.8(2) . . ?
C40 C43 C44 112.2(2) . . ?
C45 C43 C44 106.5(2) . . ?
C46 C43 C45 109.8(2) . . ?
C46 C43 C44 107.7(2) . . ?
C29 C30 C34 121.2(3) . . ?
C31 C30 C29 117.7(3) . . ?
C31 C30 C34 121.1(3) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C50 H50A 110.5 . . ?
O5 C50 H50B 110.5 . . ?
O5 C50 H50C 111.4 . . ?
O5 C50 H50D 111.4 . . ?
O5 C50 C49 106.1(3) . . ?
O5 C50 C49A 101.9(5) . . ?
H50A C50 H50B 108.7 . . ?
H50C C50 H50D 109.3 . . ?
C49 C50 H50A 110.5 . . ?
C49 C50 H50B 110.5 . . ?
C49A C50 H50C 111.4 . . ?
C49A C50 H50D 111.4 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C54 H54A 110.5 . . ?
O6 C54 H54B 110.5 . . ?
O6 C54 C53 106.1(2) . . ?
H54A C54 H54B 108.7 . . ?
C53 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 C12 120.0(2) . . ?
C10 C9 C12 120.8(2) . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C9 C12 C13 116.3(2) . . ?
C9 C12 H12A 108.2 . . ?
C9 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
C54 C53 H53C 112.0 . . ?
C54 C53 H53D 112.0 . . ?
C54 C53 C52A 98.8(4) . . ?
H53A C53 H53B 108.7 . . ?
H53C C53 H53D 109.7 . . ?
C52 C53 C54 106.3(3) . . ?
C52 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
C52A C53 H53C 112.0 . . ?
C52A C53 H53D 112.0 . . ?
C47 C48 H48A 111.4 . . ?
C47 C48 H48B 111.4 . . ?
C47 C48 H48C 109.8 . . ?
C47 C48 H48D 109.8 . . ?
C47 C48 C49 101.7(3) . . ?
H48A C48 H48B 109.3 . . ?
H48C C48 H48D 108.2 . . ?
C49 C48 H48A 111.4 . . ?
C49 C48 H48B 111.4 . . ?
C49A C48 C47 109.5(5) . . ?
C49A C48 H48C 109.8 . . ?
C49A C48 H48D 109.8 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C50 C49 C48 104.1(3) . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
C48 C49 H49A 110.9 . . ?
C48 C49 H49B 110.9 . . ?
H49A C49 H49B 109.0 . . ?
C51 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C53 C52 C51 104.2(3) . . ?
C53 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C57 C56 C55 120.2(9) . . ?
C61 C56 C55 121.6(9) . . ?
C61 C56 C57 118.3(9) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.1(10) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.7(11) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 120.9 . . ?
C58 C59 C60 118.3(11) . . ?
C60 C59 H59 120.9 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.9(11) . . ?
C61 C60 H60 120.1 . . ?
C56 C61 C60 121.8(10) . . ?
C56 C61 H61 119.1 . . ?
C60 C61 H61 119.1 . . ?
C51 C52A C53 100.1(5) . . ?
C51 C52A H52C 111.8 . . ?
C51 C52A H52D 111.8 . . ?
C53 C52A H52C 111.8 . . ?
C53 C52A H52D 111.8 . . ?
H52C C52A H52D 109.5 . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.8(8) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 118.9(7) . . ?
C67 C66 H66 120.5 . . ?
C66 C67 H67 118.6 . . ?
C68 C67 C66 122.9(8) . . ?
C68 C67 H67 118.6 . . ?
C67 C68 H68 122.2 . . ?
C63 C68 C67 115.6(8) . . ?
C63 C68 H68 122.2 . . ?
C68 C63 C64 125.2(8) . . ?
C62 C63 C68 132.0(10) . . ?
C62 C63 C64 100.1(8) . . ?
C65 C64 C63 117.4(8) . . ?
C65 C64 H64 121.3 . . ?
C63 C64 H64 121.3 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C50 C49A H49C 110.9 . . ?
C50 C49A H49D 110.9 . . ?
C48 C49A C50 104.4(7) . . ?
C48 C49A H49C 110.9 . . ?
C48 C49A H49D 110.9 . . ?
H49C C49A H49D 108.9 . . ?
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
Y1 O2 2.109(2) . ?
Y1 O1 2.4105(18) . ?
Y1 O4 2.1091(18) . ?
Y1 O3 2.1983(19) . ?
Y1 O5 2.3728(19) . ?
Y1 O6 2.3872(18) . ?
O2 C10 1.333(3) . ?
O1 H1 0.845(9) . ?
O1 C18 1.392(3) . ?
O4 C41 1.340(3) . ?
O3 C33 1.354(3) . ?
O5 C47 1.455(3) . ?
O5 C50 1.460(3) . ?
O6 C51 1.456(3) . ?
O6 C54 1.462(3) . ?
C17 C20 1.549(3) . ?
C17 C18 1.412(4) . ?
C17 C16 1.390(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C6 C5 1.409(3) . ?
C20 C22 1.535(4) . ?
C20 C21 1.544(4) . ?
C20 C23 1.534(4) . ?
C7 C8 1.382(4) . ?
C7 C11 1.514(4) . ?
C18 C13 1.404(3) . ?
C5 C4 1.532(4) . ?
C5 C10 1.421(4) . ?
C36 C37 1.387(4) . ?
C36 C35 1.511(4) . ?
C36 C41 1.414(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.540(3) . ?
C13 C14 1.379(4) . ?
C13 C12 1.526(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.399(4) . ?
C28 C29 1.394(4) . ?
C28 C27 1.543(4) . ?
C28 C33 1.419(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.404(4) . ?
C39 C38 1.390(4) . ?
C40 C41 1.415(4) . ?
C40 C43 1.532(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.534(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.391(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
C4 C1 1.530(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.502(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(4) . ?
C31 C30 1.385(4) . ?
C27 C25 1.537(4) . ?
C27 C24 1.535(4) . ?
C27 C26 1.531(4) . ?
C32 C35 1.525(4) . ?
C32 C33 1.411(4) . ?
C10 C9 1.415(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C43 1.540(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C52 1.555(6) . ?
C51 C52A 1.397(9) . ?
C15 C19 1.501(4) . ?
C38 C42 1.512(4) . ?
C43 C46 1.533(4) . ?
C43 C44 1.541(4) . ?
C30 C34 1.502(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C49 1.500(5) . ?
C50 C49A 1.577(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.514(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 C12 1.510(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C53 C52 1.464(6) . ?
C53 C52A 1.700(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49 1.530(6) . ?
C48 C49A 1.445(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.511(15) . ?
C56 C57 1.380(9) . ?
C56 C61 1.375(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(10) . ?
C61 H61 0.9500 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C65 H65 0.9500 . ?
C65 C66 1.385(8) . ?
C65 C64 1.360(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.376(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.361(9) . ?
C68 H68 0.9500 . ?
C68 C63 1.340(8) . ?
C63 C64 1.386(9) . ?
C63 C62 1.059(10) . ?
C64 H64 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O2 C10 C5 169.1(5) . . . . ?
Y1 O2 C10 C9 -10.4(7) . . . . ?
Y1 O1 C18 C17 137.0(2) . . . . ?
Y1 O1 C18 C13 -40.8(4) . . . . ?
Y1 O4 C41 C36 -9.0(5) . . . . ?
Y1 O4 C41 C40 170.9(2) . . . . ?
Y1 O3 C33 C28 129.0(2) . . . . ?
Y1 O3 C33 C32 -51.5(3) . . . . ?
Y1 O5 C47 C48 158.58(19) . . . . ?
Y1 O5 C50 C49 178.3(3) . . . . ?
Y1 O5 C50 C49A -150.1(6) . . . . ?
Y1 O6 C51 C52 -138.5(2) . . . . ?
Y1 O6 C51 C52A 179.0(5) . . . . ?
Y1 O6 C54 C53 154.07(17) . . . . ?
O2 C10 C9 C8 178.9(2) . . . . ?
O2 C10 C9 C12 0.7(3) . . . . ?
O1 C18 C13 C14 173.9(2) . . . . ?
O1 C18 C13 C12 -10.9(3) . . . . ?
O5 C47 C48 C49 36.2(4) . . . . ?
O5 C47 C48 C49A 4.0(8) . . . . ?
O5 C50 C49 C48 21.9(4) . . . . ?
O5 C50 C49A C48 -28.6(9) . . . . ?
O6 C51 C52 C53 -36.4(3) . . . . ?
O6 C51 C52A C53 28.6(7) . . . . ?
O6 C54 C53 C52 -5.7(3) . . . . ?
O6 C54 C53 C52A 33.0(4) . . . . ?
C17 C18 C13 C14 -3.8(4) . . . . ?
C17 C18 C13 C12 171.4(2) . . . . ?
C17 C16 C15 C14 -2.0(4) . . . . ?
C17 C16 C15 C19 -179.8(3) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
C6 C5 C4 C3 -118.1(3) . . . . ?
C6 C5 C4 C2 1.2(3) . . . . ?
C6 C5 C4 C1 120.4(3) . . . . ?
C6 C5 C10 O2 -179.9(2) . . . . ?
C6 C5 C10 C9 -0.4(3) . . . . ?
C20 C17 C18 O1 5.2(4) . . . . ?
C20 C17 C18 C13 -177.2(2) . . . . ?
C20 C17 C16 C15 -179.9(2) . . . . ?
C7 C6 C5 C4 -178.9(2) . . . . ?
C7 C6 C5 C10 0.8(4) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C7 C8 C9 C12 179.6(2) . . . . ?
C18 C17 C20 C22 -68.7(3) . . . . ?
C18 C17 C20 C21 52.9(3) . . . . ?
C18 C17 C20 C23 171.8(2) . . . . ?
C18 C17 C16 C15 0.5(4) . . . . ?
C18 C13 C14 C15 2.2(4) . . . . ?
C18 C13 C12 C9 113.2(3) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C5 C6 C7 C11 178.5(3) . . . . ?
C5 C10 C9 C8 -0.6(4) . . . . ?
C5 C10 C9 C12 -178.8(2) . . . . ?
C36 C37 C38 C39 -0.6(5) . . . . ?
C36 C37 C38 C42 -179.0(3) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C13 C14 C15 C19 178.4(3) . . . . ?
C16 C17 C20 C22 111.8(3) . . . . ?
C16 C17 C20 C21 -126.7(3) . . . . ?
C16 C17 C20 C23 -7.8(3) . . . . ?
C16 C17 C18 O1 -175.2(2) . . . . ?
C16 C17 C18 C13 2.4(4) . . . . ?
C28 C29 C30 C31 -3.6(4) . . . . ?
C28 C29 C30 C34 178.2(3) . . . . ?
C39 C40 C41 O4 179.8(2) . . . . ?
C39 C40 C41 C36 -0.3(4) . . . . ?
C39 C40 C43 C45 -121.9(3) . . . . ?
C39 C40 C43 C46 116.7(3) . . . . ?
C39 C40 C43 C44 -3.1(3) . . . . ?
C40 C39 C38 C37 -0.4(5) . . . . ?
C40 C39 C38 C42 178.0(3) . . . . ?
C8 C9 C12 C13 90.8(3) . . . . ?
C29 C28 C27 C25 -123.7(3) . . . . ?
C29 C28 C27 C24 115.6(3) . . . . ?
C29 C28 C27 C26 -4.7(4) . . . . ?
C29 C28 C33 O3 -174.2(2) . . . . ?
C29 C28 C33 C32 6.2(4) . . . . ?
C37 C36 C35 C32 95.5(3) . . . . ?
C37 C36 C41 O4 179.3(2) . . . . ?
C37 C36 C41 C40 -0.6(4) . . . . ?
C4 C5 C10 O2 -0.2(4) . . . . ?
C4 C5 C10 C9 179.2(2) . . . . ?
C14 C13 C12 C9 -71.7(3) . . . . ?
C47 O5 C50 C49 0.8(4) . . . . ?
C47 O5 C50 C49A 32.3(6) . . . . ?
C47 C48 C49 C50 -35.5(4) . . . . ?
C47 C48 C49A C50 15.3(10) . . . . ?
C31 C32 C35 C36 -61.6(3) . . . . ?
C31 C32 C33 O3 173.8(2) . . . . ?
C31 C32 C33 C28 -6.6(4) . . . . ?
C27 C28 C29 C30 177.6(2) . . . . ?
C27 C28 C33 O3 7.1(4) . . . . ?
C27 C28 C33 C32 -172.4(2) . . . . ?
C32 C31 C30 C29 3.3(4) . . . . ?
C32 C31 C30 C34 -178.5(2) . . . . ?
C10 C5 C4 C3 62.2(3) . . . . ?
C10 C5 C4 C2 -178.5(2) . . . . ?
C10 C5 C4 C1 -59.3(3) . . . . ?
C10 C9 C12 C13 -91.0(3) . . . . ?
C35 C36 C37 C38 -178.8(3) . . . . ?
C35 C36 C41 O4 -0.9(4) . . . . ?
C35 C36 C41 C40 179.2(2) . . . . ?
C35 C32 C33 O3 -10.3(3) . . . . ?
C35 C32 C33 C28 169.2(2) . . . . ?
C41 C36 C37 C38 1.1(4) . . . . ?
C41 C36 C35 C32 -84.4(3) . . . . ?
C41 C40 C43 C45 59.8(3) . . . . ?
C41 C40 C43 C46 -61.6(3) . . . . ?
C41 C40 C43 C44 178.6(2) . . . . ?
C51 O6 C54 C53 -18.5(3) . . . . ?
C33 C28 C29 C30 -1.1(4) . . . . ?
C33 C28 C27 C25 55.0(3) . . . . ?
C33 C28 C27 C24 -65.8(3) . . . . ?
C33 C28 C27 C26 173.9(2) . . . . ?
C33 C32 C35 C36 122.5(3) . . . . ?
C38 C39 C40 C41 0.8(4) . . . . ?
C38 C39 C40 C43 -177.5(3) . . . . ?
C43 C40 C41 O4 -1.9(4) . . . . ?
C43 C40 C41 C36 178.0(2) . . . . ?
C30 C31 C32 C35 -174.2(2) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C50 O5 C47 C48 -23.7(3) . . . . ?
C54 O6 C51 C52 33.6(3) . . . . ?
C54 O6 C51 C52A -9.0(6) . . . . ?
C54 C53 C52 C51 25.7(4) . . . . ?
C54 C53 C52A C51 -37.2(6) . . . . ?
C11 C7 C8 C9 -179.6(3) . . . . ?
C12 C13 C14 C15 -173.1(2) . . . . ?
C55 C56 C57 C58 -178.4(15) . . . . ?
C55 C56 C61 C60 -179.8(17) . . . . ?
C56 C57 C58 C59 -1(3) . . . . ?
C57 C56 C61 C60 0(3) . . . . ?
C57 C58 C59 C60 -1(3) . . . . ?
C58 C59 C60 C61 3(3) . . . . ?
C59 C60 C61 C56 -2(3) . . . . ?
C61 C56 C57 C58 1.8(17) . . . . ?
C65 C66 C67 C68 -4.3(11) . . . . ?
C66 C65 C64 C63 -1.5(10) . . . . ?
C66 C67 C68 C63 0.8(11) . . . . ?
C67 C68 C63 C64 2.5(11) . . . . ?
C67 C68 C63 C62 160.0(10) . . . . ?
C68 C63 C64 C65 -2.2(11) . . . . ?
C64 C65 C66 C67 4.5(10) . . . . ?
C62 C63 C64 C65 -165.4(8) . . . . ?
