# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1899492'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;State University of New York at Albany
United States of America
;
_audit_update_record             
;
2019-02-25 deposited with the CCDC.	2019-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 La2 O2'
_chemical_formula_sum            'C32 H40 La2 O2'
_chemical_formula_weight         734.46

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'
La La -0.2871 2.4523 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7509(8)
_cell_length_b                   13.4810(7)
_cell_length_c                   13.5200(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.9710(10)
_cell_angle_gamma                90
_cell_volume                     2849.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9443
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      36.36

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.984
_shelx_estimated_absorpt_T_min   0.367
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            146344
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         36.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13847
_reflns_number_gt                12349
_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.
 
 _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.
;

_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2017)'
_computing_publication_material  'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0119P)²+3.5097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13847
_refine_ls_number_parameters     471
_refine_ls_number_restraints     818
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0475
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
La1 La 0.57570(2) 0.14420(2) 0.72625(2) 0.01472(2) Uani 1 1 d . . . . .
La2 La 0.85139(2) 0.33414(2) 0.68884(2) 0.00923(2) Uani 1 1 d . . . . .
O1 O 0.84364(7) 0.46668(8) 0.82721(8) 0.01487(18) Uani 1 1 d . . . . .
O2 O 0.79156(7) 0.49480(8) 0.59964(9) 0.0187(2) Uani 1 1 d . . . . .
C1 C 0.4113(7) 0.2184(6) 0.7142(6) 0.0326(14) Uani 0.604(11) 1 d D U P A 1
H1 H 0.386476 0.281558 0.698433 0.039 Uiso 0.604(11) 1 calc R U P A 1
C2 C 0.4373(5) 0.2075(5) 0.8162(5) 0.0308(12) Uani 0.604(11) 1 d D U P A 1
H2 H 0.426021 0.264822 0.853331 0.037 Uiso 0.604(11) 1 calc R U P A 1
C3 C 0.4763(3) 0.1309(6) 0.8769(3) 0.0333(12) Uani 0.604(11) 1 d D U P A 1
H3 H 0.489072 0.150324 0.944583 0.040 Uiso 0.604(11) 1 calc R U P A 1
C4 C 0.5006(3) 0.0330(6) 0.8601(5) 0.0350(14) Uani 0.604(11) 1 d D U P A 1
H4 H 0.524311 0.000357 0.919387 0.042 Uiso 0.604(11) 1 calc R U P A 1
C5 C 0.4979(3) -0.0273(4) 0.7761(7) 0.0356(14) Uani 0.604(11) 1 d D U P A 1
H5 H 0.519430 -0.091898 0.792287 0.043 Uiso 0.604(11) 1 calc R U P A 1
C6 C 0.4718(3) -0.0174(4) 0.6749(6) 0.0339(12) Uani 0.604(11) 1 d D U P A 1
H6 H 0.478499 -0.077056 0.639299 0.041 Uiso 0.604(11) 1 calc R U P A 1
C7 C 0.4380(3) 0.0597(6) 0.6127(4) 0.0315(10) Uani 0.604(11) 1 d D U P A 1
H7 H 0.430190 0.041385 0.544383 0.038 Uiso 0.604(11) 1 calc R U P A 1
C8 C 0.4130(4) 0.1578(5) 0.6284(5) 0.0308(11) Uani 0.604(11) 1 d D U P A 1
H8 H 0.392634 0.191184 0.568253 0.037 Uiso 0.604(11) 1 calc R U P A 1
C1X C 0.4094(10) 0.2055(9) 0.6871(8) 0.034(2) Uani 0.396(11) 1 d D U P A 2
H1X H 0.383970 0.260246 0.650438 0.040 Uiso 0.396(11) 1 calc R U P A 2
C2X C 0.4285(8) 0.2258(6) 0.7882(9) 0.0335(19) Uani 0.396(11) 1 d D U P A 2
H2X H 0.410864 0.290656 0.804197 0.040 Uiso 0.396(11) 1 calc R U P A 2
C3X C 0.4670(5) 0.1757(7) 0.8724(6) 0.0301(15) Uani 0.396(11) 1 d D U P A 2
H3X H 0.471623 0.215045 0.931101 0.036 Uiso 0.396(11) 1 calc R U P A 2
C4X C 0.5001(4) 0.0801(9) 0.8890(6) 0.0329(16) Uani 0.396(11) 1 d D U P A 2
H4X H 0.523857 0.069383 0.956101 0.039 Uiso 0.396(11) 1 calc R U P A 2
C5X C 0.5059(5) -0.0032(7) 0.8288(9) 0.0338(18) Uani 0.396(11) 1 d D U P A 2
H5X H 0.530622 -0.058168 0.865618 0.041 Uiso 0.396(11) 1 calc R U P A 2
C6X C 0.4848(5) -0.0257(5) 0.7291(10) 0.0345(19) Uani 0.396(11) 1 d D U P A 2
H6X H 0.496909 -0.092996 0.715387 0.041 Uiso 0.396(11) 1 calc R U P A 2
C7X C 0.4504(5) 0.0244(8) 0.6440(7) 0.0339(17) Uani 0.396(11) 1 d D U P A 2
H7X H 0.447392 -0.015210 0.585564 0.041 Uiso 0.396(11) 1 calc R U P A 2
C8X C 0.4193(6) 0.1208(9) 0.6257(6) 0.037(2) Uani 0.396(11) 1 d D U P A 2
H8X H 0.400494 0.132574 0.557243 0.044 Uiso 0.396(11) 1 calc R U P A 2
C9 C 0.7505(2) 0.1128(4) 0.8050(3) 0.0318(9) Uani 0.763(9) 1 d D U P B 1
H9 H 0.779103 0.079964 0.861726 0.038 Uiso 0.763(9) 1 calc R U P B 1
C10 C 0.7350(2) 0.0488(2) 0.7216(4) 0.0298(8) Uani 0.763(9) 1 d D U P B 1
H10 H 0.748587 -0.018550 0.737035 0.036 Uiso 0.763(9) 1 calc R U P B 1
C11 C 0.7038(2) 0.0640(2) 0.6210(3) 0.0266(7) Uani 0.763(9) 1 d D U P B 1
H11 H 0.701020 0.004562 0.582924 0.032 Uiso 0.763(9) 1 calc R U P B 1
C12 C 0.67593(19) 0.1475(4) 0.5642(2) 0.0247(7) Uani 0.763(9) 1 d D U P B 1
H12 H 0.662558 0.132237 0.495526 0.030 Uiso 0.763(9) 1 calc R U P B 1
C13 C 0.66291(17) 0.2484(3) 0.5842(3) 0.0248(7) Uani 0.763(9) 1 d D U P B 1
H13 H 0.647035 0.285374 0.525046 0.030 Uiso 0.763(9) 1 calc R U P B 1
C14 C 0.66753(19) 0.3086(2) 0.6704(4) 0.0266(8) Uani 0.763(9) 1 d D U P B 1
H14 H 0.646560 0.373937 0.657022 0.032 Uiso 0.763(9) 1 calc R U P B 1
C15 C 0.6965(2) 0.2925(3) 0.7716(4) 0.0283(9) Uani 0.763(9) 1 d D U P B 1
H15 H 0.688533 0.348510 0.812188 0.034 Uiso 0.763(9) 1 calc R U P B 1
C16 C 0.7336(2) 0.2143(4) 0.8247(2) 0.0284(9) Uani 0.763(9) 1 d D U P B 1
H16 H 0.753101 0.232021 0.891581 0.034 Uiso 0.763(9) 1 calc R U P B 1
C9X C 0.7436(7) 0.0776(9) 0.7759(10) 0.026(2) Uani 0.237(9) 1 d D U P A 2
H9X H 0.767199 0.025538 0.817935 0.032 Uiso 0.237(9) 1 calc R U P B 2
C10X C 0.7171(7) 0.0474(6) 0.6776(11) 0.027(2) Uani 0.237(9) 1 d D U P A 2
H10X H 0.721963 -0.022231 0.669084 0.032 Uiso 0.237(9) 1 calc R U P B 2
C11X C 0.6852(7) 0.0958(10) 0.5893(8) 0.028(2) Uani 0.237(9) 1 d D U P A 2
H11X H 0.675628 0.052491 0.533621 0.033 Uiso 0.237(9) 1 calc R U P B 2
C12X C 0.6644(6) 0.1947(11) 0.5657(6) 0.025(2) Uani 0.237(9) 1 d D U P A 2
H12X H 0.648915 0.203582 0.496181 0.031 Uiso 0.237(9) 1 calc R U P B 2
C13X C 0.6605(5) 0.2833(8) 0.6178(10) 0.026(2) Uani 0.237(9) 1 d D U P A 2
H13X H 0.639416 0.336928 0.576370 0.031 Uiso 0.237(9) 1 calc R U P B 2
C14X C 0.6808(7) 0.3111(7) 0.7175(12) 0.026(2) Uani 0.237(9) 1 d D U P A 2
H14X H 0.666562 0.378161 0.729347 0.031 Uiso 0.237(9) 1 calc R U P B 2
C15X C 0.7168(8) 0.2633(10) 0.8027(9) 0.026(2) Uani 0.237(9) 1 d D U P A 2
H15X H 0.725539 0.306564 0.858404 0.032 Uiso 0.237(9) 1 calc R U P B 2
C16X C 0.7420(7) 0.1714(11) 0.8253(7) 0.021(2) Uani 0.237(9) 1 d D U P A 2
H16X H 0.765610 0.166385 0.893240 0.025 Uiso 0.237(9) 1 calc R U P B 2
C17 C 1.00972(11) 0.39630(14) 0.64533(18) 0.0303(4) Uani 1 1 d . U . . .
H17 H 1.034779 0.460063 0.641461 0.036 Uiso 1 1 calc R U . . .
C18 C 1.02540(10) 0.35470(15) 0.74128(15) 0.0263(4) Uani 1 1 d . U . . .
H18 H 1.058764 0.396551 0.787318 0.032 Uiso 1 1 calc R U . . .
C19 C 1.00273(11) 0.26513(17) 0.78415(12) 0.0273(4) Uani 1 1 d . U . . .
H19 H 1.023244 0.260924 0.853064 0.033 Uiso 1 1 calc R U . . .
C20 C 0.95710(12) 0.18078(15) 0.74922(17) 0.0311(4) Uani 1 1 d . U . . .
H20 H 0.955610 0.131881 0.799585 0.037 Uiso 1 1 calc R U . . .
C21 C 0.91331(12) 0.15104(14) 0.6586(2) 0.0353(5) Uani 1 1 d . U . . .
H21 H 0.888487 0.087135 0.662298 0.042 Uiso 1 1 calc R U . . .
C22 C 0.89696(12) 0.19205(19) 0.56367(17) 0.0378(5) Uani 1 1 d . U . . .
H22 H 0.863730 0.149662 0.518043 0.045 Uiso 1 1 calc R U . . .
C23 C 0.91812(12) 0.2809(2) 0.52030(13) 0.0387(5) Uani 1 1 d . U . . .
H23 H 0.895149 0.285484 0.452165 0.046 Uiso 1 1 calc R U . . .
C24 C 0.96542(13) 0.36533(18) 0.55352(16) 0.0358(5) Uani 1 1 d . U . . .
H24 H 0.968283 0.412783 0.502083 0.043 Uiso 1 1 calc R U . . .
C25 C 0.77075(10) 0.53046(13) 0.83850(14) 0.0228(3) Uani 1 1 d . . . . .
H25A H 0.733324 0.499845 0.883772 0.027 Uiso 1 1 calc R U . . .
H25B H 0.736704 0.542847 0.773191 0.027 Uiso 1 1 calc R U . . .
C26 C 0.80949(12) 0.62584(13) 0.88227(16) 0.0281(4) Uani 1 1 d . . . . .
H26A H 0.768854 0.662377 0.919267 0.034 Uiso 1 1 calc R U . . .
H26B H 0.828082 0.669439 0.830038 0.034 Uiso 1 1 calc R U . . .
C27 C 0.88568(10) 0.58713(13) 0.95209(13) 0.0222(3) Uani 1 1 d . . . . .
H27A H 0.929571 0.639251 0.967558 0.027 Uiso 1 1 calc R U . . .
H27B H 0.867705 0.561689 1.015015 0.027 Uiso 1 1 calc R U . . .
C28 C 0.91817(9) 0.50443(11) 0.89103(11) 0.0153(2) Uani 1 1 d . . . . .
H28A H 0.961498 0.529914 0.850186 0.018 Uiso 1 1 calc R U . . .
H28B H 0.944475 0.451240 0.935052 0.018 Uiso 1 1 calc R U . . .
C29 C 0.71048(10) 0.51989(13) 0.54202(13) 0.0206(3) Uani 1 1 d . . . . .
H29A H 0.663939 0.520274 0.585084 0.025 Uiso 1 1 calc R U . . .
H29B H 0.696091 0.471308 0.487657 0.025 Uiso 1 1 calc R U . . .
C30 C 0.72236(13) 0.62208(15) 0.49992(16) 0.0301(4) Uani 1 1 d . . . . .
H30A H 0.668110 0.659950 0.492694 0.036 Uiso 1 1 calc R U . . .
H30B H 0.744233 0.618291 0.434397 0.036 Uiso 1 1 calc R U . . .
C31 C 0.78790(14) 0.66838(14) 0.57803(18) 0.0322(4) Uani 1 1 d . . . . .
H31A H 0.818550 0.723802 0.549930 0.039 Uiso 1 1 calc R U . . .
H31B H 0.760984 0.692597 0.635944 0.039 Uiso 1 1 calc R U . . .
C32 C 0.84681(11) 0.58199(13) 0.60605(16) 0.0268(4) Uani 1 1 d . . . . .
H32A H 0.890375 0.576217 0.559386 0.032 Uiso 1 1 calc R U . . .
H32B H 0.876265 0.590138 0.674527 0.032 Uiso 1 1 calc R U . . .


_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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 C7X 2.685(6) . ?
La1 C8X 2.685(9) . ?
La1 C6X 2.704(7) . ?
La1 C3 2.720(4) . ?
La1 C4 2.728(4) . ?
La1 C5X 2.729(7) . ?
La1 C10X 2.729(9) . ?
La1 C1X 2.737(14) . ?
La1 C5 2.739(4) . ?
La1 C8 2.744(6) . ?
La1 C7 2.748(4) . ?
La1 C11X 2.758(9) . ?
La2 O2 2.5995(11) . ?
La2 O1 2.6005(10) . ?
La2 C21 2.7034(17) . ?
La2 C22 2.7098(17) . ?
La2 C20 2.7172(17) . ?
La2 C23 2.7191(17) . ?
La2 C19 2.7318(16) . ?
La2 C24 2.7472(16) . ?
La2 C18 2.7604(16) . ?
La2 C17 2.7610(16) . ?
La2 C14X 2.778(10) . ?
La2 C15 2.860(3) . ?
O1 C25 1.4571(18) . ?
O1 C28 1.4615(18) . ?
O2 C29 1.4528(19) . ?
O2 C32 1.459(2) . ?
C1 C2 1.398(7) . ?
C1 C8 1.422(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.412(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.401(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C1X C2X 1.392(11) . ?
C1X C8X 1.431(11) . ?
C1X H1X 0.9500 . ?
C2X C3X 1.397(10) . ?
C2X H2X 0.9500 . ?
C3X C4X 1.398(10) . ?
C3X H3X 0.9500 . ?
C4X C5X 1.395(11) . ?
C4X H4X 0.9500 . ?
C5X C6X 1.382(11) . ?
C5X H5X 0.9500 . ?
C6X C7X 1.386(11) . ?
C6X H6X 0.9500 . ?
C7X C8X 1.401(11) . ?
C7X H7X 0.9500 . ?
C8X H8X 0.9500 . ?
C9 C10 1.417(6) . ?
C9 C16 1.425(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.415(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C9X C10X 1.404(13) . ?
C9X C16X 1.432(13) . ?
C9X H9X 0.9500 . ?
C10X C11X 1.400(13) . ?
C10X H10X 0.9500 . ?
C11X C12X 1.400(13) . ?
C11X H11X 0.9500 . ?
C12X C13X 1.392(13) . ?
C12X H12X 0.9500 . ?
C13X C14X 1.398(13) . ?
C13X H13X 0.9500 . ?
C14X C15X 1.379(13) . ?
C14X H14X 0.9500 . ?
C15X C16X 1.325(13) . ?
C15X H15X 0.9500 . ?
C16X H16X 0.9500 . ?
C17 C18 1.407(3) . ?
C17 C24 1.411(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.513(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.526(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.513(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.511(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.518(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.508(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
C7X La1 C8X 30.3(2) . . ?
C7X La1 C6X 29.8(2) . . ?
C8X La1 C6X 56.8(3) . . ?
C3 La1 C4 29.80(17) . . ?
C7X La1 C5X 56.7(3) . . ?
C8X La1 C5X 76.7(3) . . ?
C6X La1 C5X 29.5(2) . . ?
C7X La1 C10X 101.1(3) . . ?
C8X La1 C10X 123.2(4) . . ?
C6X La1 C10X 92.7(3) . . ?
C5X La1 C10X 99.5(3) . . ?
C7X La1 C1X 57.5(3) . . ?
C8X La1 C1X 30.6(3) . . ?
C6X La1 C1X 76.2(3) . . ?
C5X La1 C1X 83.3(3) . . ?
C10X La1 C1X 152.6(4) . . ?
C3 La1 C5 56.31(19) . . ?
C4 La1 C5 29.55(17) . . ?
C3 La1 C8 77.10(16) . . ?
C4 La1 C8 84.37(15) . . ?
C5 La1 C8 75.84(17) . . ?
C3 La1 C7 84.48(13) . . ?
C4 La1 C7 76.49(17) . . ?
C5 La1 C7 56.00(18) . . ?
C8 La1 C7 29.62(15) . . ?
C7X La1 C11X 93.9(2) . . ?
C8X La1 C11X 104.0(3) . . ?
C6X La1 C11X 100.6(3) . . ?
C5X La1 C11X 119.5(4) . . ?
C10X La1 C11X 29.6(3) . . ?
C1X La1 C11X 127.1(4) . . ?
O2 La2 O1 73.46(4) . . ?
O2 La2 C21 143.87(7) . . ?
O1 La2 C21 141.77(6) . . ?
O2 La2 C22 114.07(7) . . ?
O1 La2 C22 166.92(5) . . ?
C21 La2 C22 29.80(8) . . ?
O2 La2 C20 161.40(4) . . ?
O1 La2 C20 112.78(6) . . ?
C21 La2 C20 29.73(7) . . ?
C22 La2 C20 56.68(7) . . ?
O2 La2 C23 89.23(6) . . ?
O1 La2 C23 147.24(7) . . ?
C21 La2 C23 56.55(8) . . ?
C22 La2 C23 29.71(8) . . ?
C20 La2 C23 76.46(7) . . ?
O2 La2 C19 138.51(5) . . ?
O1 La2 C19 90.52(5) . . ?
C21 La2 C19 56.65(7) . . ?
C22 La2 C19 76.81(6) . . ?
C20 La2 C19 29.70(7) . . ?
C23 La2 C19 84.35(5) . . ?
O2 La2 C24 78.06(5) . . ?
O1 La2 C24 117.74(6) . . ?
C21 La2 C24 76.22(7) . . ?
C22 La2 C24 56.51(8) . . ?
C20 La2 C24 83.70(6) . . ?
C23 La2 C24 29.76(8) . . ?
C19 La2 C24 76.27(6) . . ?
O2 La2 C18 109.16(5) . . ?
O1 La2 C18 83.00(4) . . ?
C21 La2 C18 76.43(6) . . ?
C22 La2 C18 84.34(5) . . ?
C20 La2 C18 56.37(6) . . ?
C23 La2 C18 76.65(6) . . ?
C19 La2 C18 29.62(6) . . ?
C24 La2 C18 56.41(6) . . ?
O2 La2 C17 86.23(5) . . ?
O1 La2 C17 93.86(5) . . ?
C21 La2 C17 83.86(6) . . ?
C22 La2 C17 76.52(6) . . ?
C20 La2 C17 76.03(6) . . ?
C23 La2 C17 56.67(7) . . ?
C19 La2 C17 56.28(6) . . ?
C24 La2 C17 29.69(7) . . ?
C18 La2 C17 29.54(6) . . ?
O2 La2 C14X 81.7(3) . . ?
O1 La2 C14X 81.1(2) . . ?
C21 La2 C14X 106.96(18) . . ?
C22 La2 C14X 110.0(2) . . ?
C20 La2 C14X 116.1(2) . . ?
C23 La2 C14X 124.5(3) . . ?
C19 La2 C14X 134.4(3) . . ?
C24 La2 C14X 146.3(3) . . ?
C18 La2 C14X 157.3(3) . . ?
C17 La2 C14X 167.8(2) . . ?
O2 La2 C15 93.82(11) . . ?
O1 La2 C15 74.72(6) . . ?
C21 La2 C15 102.75(9) . . ?
C22 La2 C15 114.14(7) . . ?
C20 La2 C15 104.70(12) . . ?
C23 La2 C15 135.32(9) . . ?
C19 La2 C15 119.03(13) . . ?
C24 La2 C15 161.48(12) . . ?
C18 La2 C15 141.86(12) . . ?
C17 La2 C15 168.00(9) . . ?
C25 O1 C28 108.63(11) . . ?
C25 O1 La2 125.95(9) . . ?
C28 O1 La2 124.02(8) . . ?
C29 O2 C32 108.87(12) . . ?
C29 O2 La2 133.50(9) . . ?
C32 O2 La2 117.62(9) . . ?
C2 C1 C8 135.4(6) . . ?
C2 C1 La1 75.1(4) . . ?
C8 C1 La1 74.3(4) . . ?
C2 C1 H1 112.3 . . ?
C8 C1 H1 112.3 . . ?
La1 C1 H1 134.0 . . ?
C1 C2 C3 134.8(5) . . ?
C1 C2 La1 75.5(4) . . ?
C3 C2 La1 73.6(3) . . ?
C1 C2 H2 112.6 . . ?
C3 C2 H2 112.6 . . ?
La1 C2 H2 133.8 . . ?
C4 C3 C2 134.7(4) . . ?
C4 C3 La1 75.4(2) . . ?
C2 C3 La1 76.5(3) . . ?
C4 C3 H3 112.6 . . ?
C2 C3 H3 112.6 . . ?
La1 C3 H3 129.0 . . ?
C5 C4 C3 134.4(4) . . ?
C5 C4 La1 75.7(2) . . ?
C3 C4 La1 74.8(2) . . ?
C5 C4 H4 112.8 . . ?
C3 C4 H4 112.8 . . ?
La1 C4 H4 131.1 . . ?
C6 C5 C4 136.4(5) . . ?
C6 C5 La1 76.3(3) . . ?
C4 C5 La1 74.8(3) . . ?
C6 C5 H5 111.8 . . ?
C4 C5 H5 111.8 . . ?
La1 C5 H5 132.2 . . ?
C5 C6 C7 135.2(5) . . ?
C5 C6 La1 74.5(3) . . ?
C7 C6 La1 74.7(3) . . ?
C5 C6 H6 112.4 . . ?
C7 C6 H6 112.4 . . ?
La1 C6 H6 134.2 . . ?
C6 C7 C8 134.6(5) . . ?
C6 C7 La1 75.8(3) . . ?
C8 C7 La1 75.1(3) . . ?
C6 C7 H7 112.7 . . ?
C8 C7 H7 112.7 . . ?
La1 C7 H7 130.6 . . ?
C7 C8 C1 134.2(5) . . ?
C7 C8 La1 75.3(3) . . ?
C1 C8 La1 75.8(5) . . ?
C7 C8 H8 112.9 . . ?
C1 C8 H8 112.9 . . ?
La1 C8 H8 130.0 . . ?
C2X C1X C8X 134.5(8) . . ?
C2X C1X La1 77.4(7) . . ?
C8X C1X La1 72.7(6) . . ?
C2X C1X H1X 112.7 . . ?
C8X C1X H1X 112.7 . . ?
La1 C1X H1X 131.9 . . ?
C1X C2X C3X 136.6(8) . . ?
C1X C2X La1 73.5(7) . . ?
C3X C2X La1 76.1(5) . . ?
C1X C2X H2X 111.7 . . ?
C3X C2X H2X 111.7 . . ?
La1 C2X H2X 135.2 . . ?
C2X C3X C4X 133.9(7) . . ?
C2X C3X La1 74.9(5) . . ?
C4X C3X La1 74.0(4) . . ?
C2X C3X H3X 113.1 . . ?
C4X C3X H3X 113.1 . . ?
La1 C3X H3X 133.0 . . ?
C5X C4X C3X 134.2(7) . . ?
C5X C4X La1 73.9(4) . . ?
C3X C4X La1 76.9(4) . . ?
C5X C4X H4X 112.9 . . ?
C3X C4X H4X 112.9 . . ?
La1 C4X H4X 130.5 . . ?
C6X C5X C4X 136.1(7) . . ?
C6X C5X La1 74.3(4) . . ?
C4X C5X La1 76.7(4) . . ?
C6X C5X H5X 112.0 . . ?
C4X C5X H5X 112.0 . . ?
La1 C5X H5X 132.0 . . ?
C5X C6X C7X 136.5(7) . . ?
C5X C6X La1 76.3(4) . . ?
C7X C6X La1 74.3(4) . . ?
C5X C6X H6X 111.7 . . ?
C7X C6X H6X 111.7 . . ?
La1 C6X H6X 133.3 . . ?
C6X C7X C8X 133.8(6) . . ?
C6X C7X La1 75.9(4) . . ?
C8X C7X La1 74.9(4) . . ?
C6X C7X H7X 113.1 . . ?
C8X C7X H7X 113.1 . . ?
La1 C7X H7X 130.0 . . ?
C7X C8X C1X 134.3(7) . . ?
C7X C8X La1 74.9(4) . . ?
C1X C8X La1 76.7(6) . . ?
C7X C8X H8X 112.9 . . ?
C1X C8X H8X 112.9 . . ?
La1 C8X H8X 129.2 . . ?
C10 C9 C16 135.6(3) . . ?
C10 C9 La1 74.28(18) . . ?
C16 C9 La1 74.59(19) . . ?
C10 C9 H9 112.2 . . ?
C16 C9 H9 112.2 . . ?
La1 C9 H9 135.3 . . ?
C11 C10 C9 133.5(3) . . ?
C11 C10 La1 75.42(17) . . ?
C9 C10 La1 76.87(19) . . ?
C11 C10 H10 113.2 . . ?
C9 C10 H10 113.2 . . ?
La1 C10 H10 127.3 . . ?
C12 C11 C10 134.1(3) . . ?
C12 C11 La1 76.84(16) . . ?
C10 C11 La1 75.79(17) . . ?
C12 C11 H11 112.9 . . ?
C10 C11 H11 112.9 . . ?
La1 C11 H11 127.4 . . ?
C11 C12 C13 135.6(3) . . ?
C11 C12 La1 74.53(16) . . ?
C13 C12 La1 76.14(15) . . ?
C11 C12 H12 112.2 . . ?
C13 C12 H12 112.2 . . ?
La1 C12 H12 132.1 . . ?
C12 C13 C14 136.0(3) . . ?
C12 C13 La1 75.36(15) . . ?
C14 C13 La1 73.14(15) . . ?
C12 C13 H13 112.0 . . ?
C14 C13 H13 112.0 . . ?
La1 C13 H13 136.4 . . ?
C15 C14 C13 133.7(3) . . ?
C15 C14 La1 74.50(16) . . ?
C13 C14 La1 77.95(16) . . ?
C15 C14 La2 74.43(18) . . ?
C13 C14 La2 95.16(17) . . ?
La1 C14 La2 127.92(11) . . ?
C15 C14 H14 113.1 . . ?
C13 C14 H14 113.1 . . ?
La1 C14 H14 127.3 . . ?
La2 C14 H14 103.1 . . ?
C16 C15 C14 134.2(3) . . ?
C16 C15 La1 78.34(19) . . ?
C14 C15 La1 76.30(17) . . ?
C16 C15 La2 91.5(2) . . ?
C14 C15 La2 77.31(18) . . ?
La1 C15 La2 130.45(11) . . ?
C16 C15 H15 112.9 . . ?
C14 C15 H15 112.9 . . ?
La1 C15 H15 124.4 . . ?
La2 C15 H15 104.4 . . ?
C15 C16 C9 136.2(3) . . ?
C15 C16 La1 73.51(19) . . ?
C9 C16 La1 76.44(19) . . ?
C15 C16 H16 111.9 . . ?
C9 C16 H16 111.9 . . ?
La1 C16 H16 134.0 . . ?
C10X C9X C16X 132.7(8) . . ?
C10X C9X La1 72.7(6) . . ?
C16X C9X La1 76.1(5) . . ?
C10X C9X H9X 113.7 . . ?
C16X C9X H9X 113.7 . . ?
La1 C9X H9X 132.2 . . ?
C11X C10X C9X 135.0(8) . . ?
C11X C10X La1 76.3(5) . . ?
C9X C10X La1 77.9(6) . . ?
C11X C10X H10X 112.5 . . ?
C9X C10X H10X 112.5 . . ?
La1 C10X H10X 125.6 . . ?
C12X C11X C10X 133.5(8) . . ?
C12X C11X La1 77.3(5) . . ?
C10X C11X La1 74.1(5) . . ?
C12X C11X H11X 113.3 . . ?
C10X C11X H11X 113.3 . . ?
La1 C11X H11X 128.7 . . ?
C13X C12X C11X 136.5(8) . . ?
C13X C12X La1 76.1(5) . . ?
C11X C12X La1 73.6(5) . . ?
C13X C12X H12X 111.7 . . ?
C11X C12X H12X 111.7 . . ?
La1 C12X H12X 134.8 . . ?
C12X C13X C14X 134.3(8) . . ?
C12X C13X La1 75.2(5) . . ?
C14X C13X La1 75.1(5) . . ?
C12X C13X La2 104.2(6) . . ?
C14X C13X La2 63.0(5) . . ?
La1 C13X La2 119.1(3) . . ?
C12X C13X H13X 112.8 . . ?
C14X C13X H13X 112.8 . . ?
La1 C13X H13X 131.3 . . ?
La2 C13X H13X 105.7 . . ?
C15X C14X C13X 134.6(9) . . ?
C15X C14X La2 82.1(6) . . ?
C13X C14X La2 90.4(6) . . ?
C15X C14X La1 77.0(6) . . ?
C13X C14X La1 76.0(5) . . ?
La2 C14X La1 133.0(3) . . ?
C15X C14X H14X 112.7 . . ?
C13X C14X H14X 112.7 . . ?
La2 C14X H14X 99.7 . . ?
La1 C14X H14X 127.2 . . ?
C16X C15X C14X 135.3(9) . . ?
C16X C15X La1 75.8(6) . . ?
C14X C15X La1 74.7(6) . . ?
C16X C15X La2 102.2(7) . . ?
C14X C15X La2 70.1(6) . . ?
La1 C15X La2 125.4(3) . . ?
C16X C15X H15X 112.3 . . ?
C14X C15X H15X 112.3 . . ?
La1 C15X H15X 132.0 . . ?
La2 C15X H15X 99.9 . . ?
C15X C16X C9X 137.6(9) . . ?
C15X C16X La1 77.1(6) . . ?
C9X C16X La1 74.4(5) . . ?
C15X C16X H16X 111.2 . . ?
C9X C16X H16X 111.2 . . ?
La1 C16X H16X 133.0 . . ?
C18 C17 C24 134.88(18) . . ?
C18 C17 La2 75.21(9) . . ?
C24 C17 La2 74.62(10) . . ?
C18 C17 H17 112.6 . . ?
C24 C17 H17 112.6 . . ?
La2 C17 H17 132.7 . . ?
C19 C18 C17 134.28(17) . . ?
C19 C18 La2 74.06(9) . . ?
C17 C18 La2 75.26(10) . . ?
C19 C18 H18 112.9 . . ?
C17 C18 H18 112.9 . . ?
La2 C18 H18 132.9 . . ?
C20 C19 C18 134.98(17) . . ?
C20 C19 La2 74.57(10) . . ?
C18 C19 La2 76.32(10) . . ?
C20 C19 H19 112.5 . . ?
C18 C19 H19 112.5 . . ?
La2 C19 H19 131.0 . . ?
C21 C20 C19 135.45(18) . . ?
C21 C20 La2 74.58(10) . . ?
C19 C20 La2 75.73(10) . . ?
C21 C20 H20 112.3 . . ?
C19 C20 H20 112.3 . . ?
La2 C20 H20 132.5 . . ?
C20 C21 C22 135.60(19) . . ?
C20 C21 La2 75.69(10) . . ?
C22 C21 La2 75.36(11) . . ?
C20 C21 H21 112.2 . . ?
C22 C21 H21 112.2 . . ?
La2 C21 H21 131.4 . . ?
C23 C22 C21 134.67(18) . . ?
C23 C22 La2 75.51(11) . . ?
C21 C22 La2 74.84(10) . . ?
C23 C22 H22 112.7 . . ?
C21 C22 H22 112.7 . . ?
La2 C22 H22 131.6 . . ?
C22 C23 C24 135.07(18) . . ?
C22 C23 La2 74.78(10) . . ?
C24 C23 La2 76.23(10) . . ?
C22 C23 H23 112.5 . . ?
C24 C23 H23 112.5 . . ?
La2 C23 H23 130.9 . . ?
C23 C24 C17 135.05(18) . . ?
C23 C24 La2 74.01(10) . . ?
C17 C24 La2 75.70(10) . . ?
C23 C24 H24 112.5 . . ?
C17 C24 H24 112.5 . . ?
La2 C24 H24 133.1 . . ?
O1 C25 C26 104.90(13) . . ?
O1 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
O1 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 C27 101.59(14) . . ?
C25 C26 H26A 111.5 . . ?
C27 C26 H26A 111.5 . . ?
C25 C26 H26B 111.5 . . ?
C27 C26 H26B 111.5 . . ?
H26A C26 H26B 109.3 . . ?
C28 C27 C26 101.96(13) . . ?
C28 C27 H27A 111.4 . . ?
C26 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C26 C27 H27B 111.4 . . ?
H27A C27 H27B 109.2 . . ?
O1 C28 C27 106.15(12) . . ?
O1 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
O1 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
O2 C29 C30 105.86(14) . . ?
O2 C29 H29A 110.6 . . ?
C30 C29 H29A 110.6 . . ?
O2 C29 H29B 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
C29 C30 C31 102.57(14) . . ?
C29 C30 H30A 111.3 . . ?
C31 C30 H30A 111.3 . . ?
C29 C30 H30B 111.3 . . ?
C31 C30 H30B 111.3 . . ?
H30A C30 H30B 109.2 . . ?
C32 C31 C30 101.71(16) . . ?
C32 C31 H31A 111.4 . . ?
C30 C31 H31A 111.4 . . ?
C32 C31 H31B 111.4 . . ?
C30 C31 H31B 111.4 . . ?
H31A C31 H31B 109.3 . . ?
O2 C32 C31 105.24(14) . . ?
O2 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
O2 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?

_refine_diff_density_max         2.110
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.121

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1899493'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;State University of New York at Albany
United States of America
;
_audit_update_record             
;
2019-02-25 deposited with the CCDC.	2019-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 O2 Y2'
_chemical_formula_sum            'C32 H40 O2 Y2'
_chemical_formula_weight         634.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6822(6)
_cell_length_b                   13.3019(5)
_cell_length_c                   13.5299(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.5470(10)
_cell_angle_gamma                90
_cell_volume                     2809.16(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9512
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      43.07

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.138
_shelx_estimated_absorpt_T_min   0.317
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            388103
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_max         43.200
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             20905
_reflns_number_gt                17991
_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.
 
 _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.
;

_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+10.5065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20905
_refine_ls_number_parameters     435
_refine_ls_number_restraints     652
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1589
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.57287(2) 0.14971(2) 0.73268(2) 0.00843(4) Uani 1 1 d . . . . .
Y2 Y 0.85222(2) 0.33452(2) 0.68937(2) 0.00536(3) Uani 1 1 d . . . . .
O1 O 0.84626(17) 0.4646(2) 0.8282(2) 0.0308(5) Uani 1 1 d . . . . .
O2 O 0.79453(17) 0.4963(2) 0.6062(2) 0.0342(6) Uani 1 1 d . . . . .
C17 C 0.9137(3) 0.2772(5) 0.5208(3) 0.0515(14) Uani 1 1 d . . . . .
H17 H 0.890894 0.281675 0.453261 0.062 Uiso 1 1 calc R U . . .
C18 C 0.8889(3) 0.1868(5) 0.5668(4) 0.0498(13) Uani 1 1 d . . . . .
H18 H 0.854069 0.144525 0.523058 0.060 Uiso 1 1 calc R U . . .
C19 C 0.9050(3) 0.1468(3) 0.6628(5) 0.0480(12) Uani 1 1 d . . . . .
H19 H 0.878912 0.082883 0.668607 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9493(3) 0.1774(4) 0.7510(4) 0.0430(10) Uani 1 1 d . . . . .
H20 H 0.946163 0.129539 0.802623 0.052 Uiso 1 1 calc R U . . .
C21 C 0.9985(3) 0.2633(4) 0.7828(3) 0.0422(10) Uani 1 1 d . . . . .
H21 H 1.018749 0.260269 0.851250 0.051 Uiso 1 1 calc R U . . .
C22 C 1.0237(2) 0.3492(4) 0.7382(4) 0.0393(9) Uani 1 1 d . . . . .
H22 H 1.058917 0.390606 0.782412 0.047 Uiso 1 1 calc R U . . .
C23 C 1.0093(3) 0.3915(4) 0.6405(4) 0.0458(11) Uani 1 1 d . . . . .
H23 H 1.037031 0.454453 0.634508 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9626(3) 0.3595(4) 0.5506(4) 0.0476(12) Uani 1 1 d . . . . .
H24 H 0.966010 0.406635 0.498346 0.057 Uiso 1 1 calc R U . . .
C25 C 0.9208(2) 0.5023(3) 0.8906(3) 0.0288(6) Uani 1 1 d . . . . .
H25A H 0.964541 0.528420 0.849060 0.035 Uiso 1 1 calc R U . . .
H25B H 0.946866 0.448172 0.933721 0.035 Uiso 1 1 calc R U . . .
C26 C 0.8873(3) 0.5863(3) 0.9529(3) 0.0380(8) Uani 1 1 d . . . . .
H26A H 0.870367 0.560312 1.016726 0.046 Uiso 1 1 calc R U . . .
H26B H 0.930638 0.639936 0.966376 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8100(3) 0.6243(3) 0.8869(4) 0.0417(9) Uani 1 1 d . . . . .
H27A H 0.768941 0.659424 0.926135 0.050 Uiso 1 1 calc R U . . .
H27B H 0.827349 0.670172 0.834777 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7724(2) 0.5278(3) 0.8426(3) 0.0345(7) Uani 1 1 d . . . . .
H28A H 0.735284 0.495208 0.888376 0.041 Uiso 1 1 calc R U . . .
H28B H 0.738230 0.540904 0.778549 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8505(3) 0.5834(3) 0.6125(4) 0.0404(9) Uani 1 1 d . . . . .
H29A H 0.893528 0.578197 0.563778 0.048 Uiso 1 1 calc R U . . .
H29B H 0.880746 0.589529 0.679867 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7931(3) 0.6718(3) 0.5895(5) 0.0463(11) Uani 1 1 d . . . . .
H30A H 0.824431 0.728323 0.562110 0.056 Uiso 1 1 calc R U . . .
H30B H 0.766829 0.694896 0.649144 0.056 Uiso 1 1 calc R U . . .
C31 C 0.7267(3) 0.6290(4) 0.5128(4) 0.0443(10) Uani 1 1 d . . . . .
H31A H 0.748270 0.626208 0.446468 0.053 Uiso 1 1 calc R U . . .
H31B H 0.673137 0.668843 0.508477 0.053 Uiso 1 1 calc R U . . .
C32 C 0.7129(2) 0.5245(3) 0.5529(3) 0.0329(7) Uani 1 1 d . . . . .
H32A H 0.666957 0.524961 0.598131 0.039 Uiso 1 1 calc R U . . .
H32B H 0.697003 0.476848 0.497975 0.039 Uiso 1 1 calc R U . . .
C1 C 0.4126(4) 0.2355(3) 0.7175(5) 0.0362(18) Uani 0.473(14) 1 d G U P A 1
H1 H 0.389318 0.299097 0.697513 0.043 Uiso 0.473(14) 1 calc R U P A 1
C2 C 0.4441(4) 0.2323(3) 0.8195(4) 0.043(2) Uani 0.473(14) 1 d G U P A 1
H2 H 0.443203 0.296594 0.849961 0.052 Uiso 0.473(14) 1 calc R U P A 1
C3 C 0.4756(4) 0.1589(5) 0.8854(3) 0.039(2) Uani 0.473(14) 1 d G U P A 1
H3 H 0.485987 0.184529 0.950944 0.047 Uiso 0.473(14) 1 calc R U P A 1
C4 C 0.4957(4) 0.0603(5) 0.8814(3) 0.0382(19) Uani 0.473(14) 1 d G U P A 1
H4 H 0.515293 0.032694 0.944229 0.046 Uiso 0.473(14) 1 calc R U P A 1
C5 C 0.4936(3) -0.0098(3) 0.8034(5) 0.0353(19) Uani 0.473(14) 1 d G U P A 1
H5 H 0.512740 -0.074237 0.826472 0.042 Uiso 0.473(14) 1 calc R U P A 1
C6 C 0.4715(4) -0.0097(3) 0.7039(5) 0.0371(19) Uani 0.473(14) 1 d G U P A 1
H6 H 0.481688 -0.072464 0.673743 0.045 Uiso 0.473(14) 1 calc R U P A 1
C7 C 0.4357(4) 0.0647(5) 0.6333(3) 0.0375(19) Uani 0.473(14) 1 d G U P A 1
H7 H 0.429256 0.039739 0.567227 0.045 Uiso 0.473(14) 1 calc R U P A 1
C8 C 0.4082(3) 0.1648(5) 0.6392(3) 0.040(2) Uani 0.473(14) 1 d G U P A 1
H8 H 0.381340 0.190090 0.578325 0.049 Uiso 0.473(14) 1 calc R U P A 1
C1X C 0.4082(4) 0.2093(5) 0.6811(5) 0.063(3) Uani 0.527(14) 1 d G U P A 2
H1X H 0.381543 0.260172 0.639608 0.075 Uiso 0.527(14) 1 calc R U P A 2
C2X C 0.4326(4) 0.2432(3) 0.7794(6) 0.051(2) Uani 0.527(14) 1 d G U P A 2
H2X H 0.424588 0.313591 0.786139 0.062 Uiso 0.527(14) 1 calc R U P A 2
C3X C 0.4650(4) 0.1992(4) 0.8676(4) 0.043(2) Uani 0.527(14) 1 d G U P A 2
H3X H 0.468619 0.246041 0.920832 0.051 Uiso 0.527(14) 1 calc R U P A 2
C4X C 0.4929(4) 0.1073(5) 0.8983(3) 0.0397(18) Uani 0.527(14) 1 d G U P A 2
H4X H 0.510038 0.104102 0.967543 0.048 Uiso 0.527(14) 1 calc R U P A 2
C5X C 0.5018(4) 0.0153(4) 0.8491(4) 0.0384(17) Uani 0.527(14) 1 d G U P A 2
H5X H 0.524186 -0.035626 0.893491 0.046 Uiso 0.527(14) 1 calc R U P A 2
C6X C 0.4868(4) -0.0197(3) 0.7548(5) 0.045(2) Uani 0.527(14) 1 d G U P A 2
H6X H 0.504070 -0.087666 0.748387 0.054 Uiso 0.527(14) 1 calc R U P A 2
C7X C 0.4505(4) 0.0233(5) 0.6615(4) 0.048(2) Uani 0.527(14) 1 d G U P A 2
H7X H 0.450777 -0.022740 0.607875 0.057 Uiso 0.527(14) 1 calc R U P A 2
C8X C 0.4150(5) 0.1166(6) 0.6316(4) 0.065(3) Uani 0.527(14) 1 d G U P A 2
H8X H 0.390522 0.117501 0.564575 0.078 Uiso 0.527(14) 1 calc R U P A 2
C9 C 0.7117(5) 0.2682(7) 0.7976(7) 0.0353(18) Uani 0.545(14) 1 d D U P A 1
H9 H 0.718598 0.317136 0.848842 0.042 Uiso 0.545(14) 1 calc R U P A 1
C10 C 0.7365(4) 0.1718(9) 0.8301(4) 0.0358(17) Uani 0.545(14) 1 d D U P A 1
H10 H 0.759809 0.171957 0.897574 0.043 Uiso 0.545(14) 1 calc R U P A 1
C11 C 0.7358(5) 0.0768(8) 0.7899(7) 0.0365(18) Uani 0.545(14) 1 d D U P A 1
H11 H 0.755707 0.027248 0.837171 0.044 Uiso 0.545(14) 1 calc R U P A 1
C12 C 0.7120(5) 0.0344(5) 0.6929(9) 0.0359(18) Uani 0.545(14) 1 d D U P A 1
H12 H 0.718231 -0.036541 0.689123 0.043 Uiso 0.545(14) 1 calc R U P A 1
C13 C 0.6785(7) 0.0847(9) 0.5952(7) 0.040(2) Uani 0.545(14) 1 d D U P A 1
H13 H 0.666549 0.037567 0.542924 0.048 Uiso 0.545(14) 1 calc R U P A 1
C14 C 0.6625(4) 0.1765(10) 0.5666(4) 0.0375(18) Uani 0.545(14) 1 d D U P A 1
H14 H 0.646344 0.179739 0.497204 0.045 Uiso 0.545(14) 1 calc R U P A 1
C15 C 0.6624(4) 0.2701(8) 0.6091(7) 0.0379(18) Uani 0.545(14) 1 d D U P A 1
H15 H 0.647584 0.320860 0.561146 0.045 Uiso 0.545(14) 1 calc R U P A 1
C16 C 0.6781(4) 0.3097(4) 0.7032(9) 0.0369(18) Uani 0.545(14) 1 d D U P A 1
H16 H 0.663742 0.378873 0.706679 0.044 Uiso 0.545(14) 1 calc R U P A 1
C9X C 0.6907(18) 0.2967(15) 0.7571(18) 0.108(7) Uani 0.455(14) 1 d D U P A 2
H9X H 0.682149 0.357841 0.791008 0.129 Uiso 0.455(14) 1 calc R U P A 2
C10X C 0.7289(16) 0.2239(19) 0.8191(14) 0.095(6) Uani 0.455(14) 1 d D U P A 2
H10X H 0.750042 0.251085 0.881657 0.115 Uiso 0.455(14) 1 calc R U P A 2
C11X C 0.7443(17) 0.1230(19) 0.8142(14) 0.100(7) Uani 0.455(14) 1 d D U P A 2
H11X H 0.770451 0.096331 0.874780 0.120 Uiso 0.455(14) 1 calc R U P A 2
C12X C 0.7295(13) 0.0477(12) 0.7371(15) 0.075(5) Uani 0.455(14) 1 d D U P A 2
H12X H 0.744478 -0.018746 0.757797 0.089 Uiso 0.455(14) 1 calc R U P A 2
C13X C 0.6935(11) 0.0568(10) 0.6264(14) 0.053(3) Uani 0.455(14) 1 d D U P A 2
H13X H 0.685576 -0.006355 0.593975 0.064 Uiso 0.455(14) 1 calc R U P A 2
C14X C 0.6720(14) 0.1328(15) 0.5688(12) 0.078(5) Uani 0.455(14) 1 d D U P A 2
H14X H 0.661058 0.112224 0.501504 0.094 Uiso 0.455(14) 1 calc R U P A 2
C15X C 0.6609(15) 0.2333(16) 0.5784(14) 0.086(5) Uani 0.455(14) 1 d D U P A 2
H15X H 0.650367 0.264669 0.515282 0.103 Uiso 0.455(14) 1 calc R U P A 2
C16X C 0.6607(17) 0.3022(13) 0.6533(18) 0.103(7) Uani 0.455(14) 1 d D U P A 2
H16X H 0.636282 0.365159 0.633219 0.124 Uiso 0.455(14) 1 calc R U P A 2


_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_
_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 C2X 2.656(6) . ?
Y1 C6 2.656(5) . ?
Y1 C6X 2.658(5) . ?
Y1 C7X 2.661(5) . ?
Y1 C2 2.669(5) . ?
Y1 C7 2.675(5) . ?
Y1 C5 2.682(4) . ?
Y1 C3 2.686(5) . ?
Y1 C3X 2.688(5) . ?
Y1 C9X 2.69(2) . ?
Y1 C5X 2.694(4) . ?
Y1 C4 2.719(5) . ?
Y2 O2 2.553(3) . ?
Y2 O1 2.562(3) . ?
Y2 C19 2.666(4) . ?
Y2 C18 2.670(4) . ?
Y2 C17 2.672(4) . ?
Y2 C20 2.672(4) . ?
Y2 C21 2.684(4) . ?
Y2 C24 2.694(4) . ?
Y2 C22 2.713(4) . ?
Y2 C23 2.720(4) . ?
Y2 C16 2.775(5) . ?
Y2 C9X 2.82(3) . ?
O1 C28 1.459(4) . ?
O1 C25 1.463(4) . ?
O2 C29 1.451(5) . ?
O2 C32 1.456(4) . ?
C17 C24 1.375(9) . ?
C17 C18 1.425(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.422(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.435(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.424(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.524(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.512(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.495(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.509(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.515(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C1 C8 1.4128 . ?
C1 C2 1.4213 . ?
C1 H1 0.9500 . ?
C2 C3 1.3811 . ?
C2 H2 0.9500 . ?
C3 C4 1.3502 . ?
C3 H3 0.9500 . ?
C4 C5 1.4061 . ?
C4 H4 0.9500 . ?
C5 C6 1.3577 . ?
C5 H5 0.9500 . ?
C6 C7 1.4505 . ?
C6 H6 0.9500 . ?
C7 C8 1.4036 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C1X C8X 1.4128 . ?
C1X C2X 1.4213 . ?
C1X H1X 0.9500 . ?
C2X C3X 1.3812 . ?
C2X H2X 0.9500 . ?
C3X C4X 1.3502 . ?
C3X H3X 0.9500 . ?
C4X C5X 1.4061 . ?
C4X H4X 0.9500 . ?
C5X C6X 1.3577 . ?
C5X H5X 0.9500 . ?
C6X C7X 1.4505 . ?
C6X H6X 0.9500 . ?
C7X C8X 1.4037 . ?
C7X H7X 0.9500 . ?
C8X H8X 0.9500 . ?
C9 C10 1.398(14) . ?
C9 C16 1.443(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.444(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.529(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.298(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C9X C10X 1.38(2) . ?
C9X C16X 1.44(2) . ?
C9X H9X 0.9500 . ?
C10X C11X 1.37(2) . ?
C10X H10X 0.9500 . ?
C11X C12X 1.45(2) . ?
C11X H11X 0.9500 . ?
C12X C13X 1.553(19) . ?
C12X H12X 0.9500 . ?
C13X C14X 1.301(18) . ?
C13X H13X 0.9500 . ?
C14X C15X 1.356(19) . ?
C14X H14X 0.9500 . ?
C15X C16X 1.37(2) . ?
C15X H15X 0.9500 . ?
C16X H16X 0.9500 . ?

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
C2X Y1 C6X 85.94(11) . . ?
C2X Y1 C7X 78.29(13) . . ?
C6X Y1 C7X 31.65(6) . . ?
C6 Y1 C2 85.71(10) . . ?
C6 Y1 C7 31.57(5) . . ?
C2 Y1 C7 77.82(10) . . ?
C6 Y1 C5 29.5 . . ?
C2 Y1 C5 76.83(10) . . ?
C7 Y1 C5 57.80(9) . . ?
C6 Y1 C3 76.85(10) . . ?
C2 Y1 C3 29.89(6) . . ?
C7 Y1 C3 85.23(10) . . ?
C5 Y1 C3 56.25(8) . . ?
C2X Y1 C3X 29.95(6) . . ?
C6X Y1 C3X 76.80(9) . . ?
C7X Y1 C3X 85.47(11) . . ?
C2X Y1 C9X 101.9(5) . . ?
C6X Y1 C9X 162.4(6) . . ?
C7X Y1 C9X 165.3(6) . . ?
C3X Y1 C9X 102.1(5) . . ?
C2X Y1 C5X 76.85(10) . . ?
C6X Y1 C5X 29.4 . . ?
C7X Y1 C5X 57.83(9) . . ?
C3X Y1 C5X 56.10(8) . . ?
C9X Y1 C5X 136.8(5) . . ?
C6 Y1 C4 57.08(8) . . ?
C2 Y1 C4 56.26(9) . . ?
C7 Y1 C4 78.07(9) . . ?
C5 Y1 C4 30.2 . . ?
C3 Y1 C4 28.9 . . ?
O2 Y2 O1 73.58(10) . . ?
O2 Y2 C19 146.24(16) . . ?
O1 Y2 C19 139.93(16) . . ?
O2 Y2 C18 115.79(17) . . ?
O1 Y2 C18 167.90(13) . . ?
C19 Y2 C18 30.5(2) . . ?
O2 Y2 C17 90.34(15) . . ?
O1 Y2 C17 149.35(17) . . ?
C19 Y2 C17 58.3(2) . . ?
C18 Y2 C17 30.9(2) . . ?
O2 Y2 C20 164.57(12) . . ?
O1 Y2 C20 111.09(14) . . ?
C19 Y2 C20 30.03(18) . . ?
C18 Y2 C20 57.81(18) . . ?
C17 Y2 C20 78.54(16) . . ?
O2 Y2 C21 139.09(14) . . ?
O1 Y2 C21 89.04(12) . . ?
C19 Y2 C21 58.02(18) . . ?
C18 Y2 C21 78.87(16) . . ?
C17 Y2 C21 86.50(13) . . ?
C20 Y2 C21 30.80(17) . . ?
O2 Y2 C24 79.22(12) . . ?
O1 Y2 C24 119.93(16) . . ?
C19 Y2 C24 78.05(17) . . ?
C18 Y2 C24 57.74(19) . . ?
C17 Y2 C24 29.69(19) . . ?
C20 Y2 C24 85.92(14) . . ?
C21 Y2 C24 78.13(14) . . ?
O2 Y2 C22 110.32(13) . . ?
O1 Y2 C22 83.01(11) . . ?
C19 Y2 C22 77.71(15) . . ?
C18 Y2 C22 86.34(13) . . ?
C17 Y2 C22 78.34(14) . . ?
C20 Y2 C22 57.23(16) . . ?
C21 Y2 C22 29.36(16) . . ?
C24 Y2 C22 58.18(16) . . ?
O2 Y2 C23 87.05(12) . . ?
O1 Y2 C23 95.05(14) . . ?
C19 Y2 C23 85.87(15) . . ?
C18 Y2 C23 78.43(16) . . ?
C17 Y2 C23 57.45(18) . . ?
C20 Y2 C23 77.97(15) . . ?
C21 Y2 C23 57.28(16) . . ?
C24 Y2 C23 30.48(18) . . ?
C22 Y2 C23 30.63(16) . . ?
O2 Y2 C16 79.69(16) . . ?
O1 Y2 C16 85.7(2) . . ?
C19 Y2 C16 102.58(16) . . ?
C18 Y2 C16 103.1(2) . . ?
C17 Y2 C16 117.5(3) . . ?
C20 Y2 C16 114.88(17) . . ?
C21 Y2 C16 136.8(2) . . ?
C24 Y2 C16 139.8(3) . . ?
C22 Y2 C16 161.9(3) . . ?
C23 Y2 C16 166.0(2) . . ?
O2 Y2 C9X 90.1(5) . . ?
O1 Y2 C9X 77.6(4) . . ?
C19 Y2 C9X 100.2(4) . . ?
C18 Y2 C9X 109.0(4) . . ?
C17 Y2 C9X 129.5(4) . . ?
C20 Y2 C9X 105.2(5) . . ?
C21 Y2 C9X 122.5(5) . . ?
C24 Y2 C9X 154.9(5) . . ?
C22 Y2 C9X 146.5(5) . . ?
C23 Y2 C9X 172.6(4) . . ?
C28 O1 C25 109.0(3) . . ?
C28 O1 Y2 124.9(2) . . ?
C25 O1 Y2 124.8(2) . . ?
C29 O2 C32 108.7(3) . . ?
C29 O2 Y2 117.4(2) . . ?
C32 O2 Y2 133.8(2) . . ?
C24 C17 C18 135.4(4) . . ?
C24 C17 Y2 76.1(3) . . ?
C18 C17 Y2 74.5(2) . . ?
C24 C17 H17 112.3 . . ?
C18 C17 H17 112.3 . . ?
Y2 C17 H17 132.1 . . ?
C19 C18 C17 133.8(4) . . ?
C19 C18 Y2 74.6(2) . . ?
C17 C18 Y2 74.6(3) . . ?
C19 C18 H18 113.1 . . ?
C17 C18 H18 113.1 . . ?
Y2 C18 H18 132.6 . . ?
C20 C19 C18 135.8(5) . . ?
C20 C19 Y2 75.2(2) . . ?
C18 C19 Y2 74.9(3) . . ?
C20 C19 H19 112.1 . . ?
C18 C19 H19 112.1 . . ?
Y2 C19 H19 133.3 . . ?
C19 C20 C21 135.3(4) . . ?
C19 C20 Y2 74.7(3) . . ?
C21 C20 Y2 75.1(2) . . ?
C19 C20 H20 112.4 . . ?
C21 C20 H20 112.4 . . ?
Y2 C20 H20 133.2 . . ?
C22 C21 C20 135.1(4) . . ?
C22 C21 Y2 76.5(2) . . ?
C20 C21 Y2 74.1(2) . . ?
C22 C21 H21 112.4 . . ?
C20 C21 H21 112.4 . . ?
Y2 C21 H21 131.6 . . ?
C21 C22 C23 135.1(4) . . ?
C21 C22 Y2 74.1(2) . . ?
C23 C22 Y2 75.0(2) . . ?
C21 C22 H22 112.5 . . ?
C23 C22 H22 112.5 . . ?
Y2 C22 H22 134.2 . . ?
C24 C23 C22 133.8(4) . . ?
C24 C23 Y2 73.8(2) . . ?
C22 C23 Y2 74.4(2) . . ?
C24 C23 H23 113.1 . . ?
C22 C23 H23 113.1 . . ?
Y2 C23 H23 134.3 . . ?
C17 C24 C23 135.7(4) . . ?
C17 C24 Y2 74.2(2) . . ?
C23 C24 Y2 75.8(2) . . ?
C17 C24 H24 112.2 . . ?
C23 C24 H24 112.2 . . ?
Y2 C24 H24 133.3 . . ?
O1 C25 C26 105.7(3) . . ?
O1 C25 H25A 110.6 . . ?
C26 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
C26 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C27 C26 C25 102.5(3) . . ?
C27 C26 H26A 111.3 . . ?
C25 C26 H26A 111.3 . . ?
C27 C26 H26B 111.3 . . ?
C25 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C28 C27 C26 102.0(4) . . ?
C28 C27 H27A 111.4 . . ?
C26 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C26 C27 H27B 111.4 . . ?
H27A C27 H27B 109.2 . . ?
O1 C28 C27 105.0(3) . . ?
O1 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
O1 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
O2 C29 C30 105.5(3) . . ?
O2 C29 H29A 110.6 . . ?
C30 C29 H29A 110.6 . . ?
O2 C29 H29B 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H29A C29 H29B 108.8 . . ?
C29 C30 C31 102.0(4) . . ?
C29 C30 H30A 111.4 . . ?
C31 C30 H30A 111.4 . . ?
C29 C30 H30B 111.4 . . ?
C31 C30 H30B 111.4 . . ?
H30A C30 H30B 109.2 . . ?
C30 C31 C32 102.3(3) . . ?
C30 C31 H31A 111.3 . . ?
C32 C31 H31A 111.3 . . ?
C30 C31 H31B 111.3 . . ?
C32 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
O2 C32 C31 105.4(3) . . ?
O2 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
O2 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C8 C1 C2 134.0 . . ?
C8 C1 Y1 75.95(13) . . ?
C2 C1 Y1 71.67(12) . . ?
C8 C1 H1 113.0 . . ?
C2 C1 H1 113.0 . . ?
Y1 C1 H1 135.5 . . ?
C3 C2 C1 135.8 . . ?
C3 C2 Y1 75.73(12) . . ?
C1 C2 Y1 77.97(12) . . ?
C3 C2 H2 112.1 . . ?
C1 C2 H2 112.1 . . ?
Y1 C2 H2 127.2 . . ?
C4 C3 C2 137.0 . . ?
C4 C3 Y1 76.90(13) . . ?
C2 C3 Y1 74.38(12) . . ?
C4 C3 H3 111.5 . . ?
C2 C3 H3 111.5 . . ?
Y1 C3 H3 132.5 . . ?
C3 C4 C5 133.3 . . ?
C3 C4 Y1 74.18(13) . . ?
C5 C4 Y1 73.46(13) . . ?
C3 C4 H4 113.3 . . ?
C5 C4 H4 113.3 . . ?
Y1 C4 H4 134.7 . . ?
C6 C5 C4 136.7 . . ?
C6 C5 Y1 74.21(12) . . ?
C4 C5 Y1 76.37(13) . . ?
C6 C5 H5 111.7 . . ?
C4 C5 H5 111.7 . . ?
Y1 C5 H5 133.5 . . ?
C5 C6 C7 134.4 . . ?
C5 C6 Y1 76.33(12) . . ?
C7 C6 Y1 74.92(12) . . ?
C5 C6 H6 112.8 . . ?
C7 C6 H6 112.8 . . ?
Y1 C6 H6 129.9 . . ?
C8 C7 C6 135.3 . . ?
C8 C7 Y1 78.85(13) . . ?
C6 C7 Y1 73.50(12) . . ?
C8 C7 H7 112.3 . . ?
C6 C7 H7 112.3 . . ?
Y1 C7 H7 128.9 . . ?
C7 C8 C1 132.9 . . ?
C7 C8 Y1 71.34(13) . . ?
C1 C8 Y1 74.39(13) . . ?
C7 C8 H8 113.5 . . ?
C1 C8 H8 113.5 . . ?
Y1 C8 H8 137.5 . . ?
C8X C1X C2X 134.0 . . ?
C8X C1X Y1 75.81(13) . . ?
C2X C1X Y1 71.97(13) . . ?
C8X C1X H1X 113.0 . . ?
C2X C1X H1X 113.0 . . ?
Y1 C1X H1X 135.2 . . ?
C3X C2X C1X 135.8 . . ?
C3X C2X Y1 76.29(13) . . ?
C1X C2X Y1 77.45(14) . . ?
C3X C2X H2X 112.1 . . ?
C1X C2X H2X 112.1 . . ?
Y1 C2X H2X 127.2 . . ?
C4X C3X C2X 137.0 . . ?
C4X C3X Y1 77.35(14) . . ?
C2X C3X Y1 73.76(14) . . ?
C4X C3X H3X 111.5 . . ?
C2X C3X H3X 111.5 . . ?
Y1 C3X H3X 132.8 . . ?
C3X C4X C5X 133.3 . . ?
C3X C4X Y1 73.81(14) . . ?
C5X C4X Y1 73.53(13) . . ?
C3X C4X H4X 113.3 . . ?
C5X C4X H4X 113.3 . . ?
Y1 C4X H4X 135.2 . . ?
C6X C5X C4X 136.7 . . ?
C6X C5X Y1 73.84(13) . . ?
C4X C5X Y1 76.44(14) . . ?
C6X C5X H5X 111.7 . . ?
C4X C5X H5X 111.7 . . ?
Y1 C5X H5X 134.0 . . ?
C5X C6X C7X 134.4 . . ?
C5X C6X Y1 76.77(13) . . ?
C7X C6X Y1 74.30(14) . . ?
C5X C6X H6X 112.8 . . ?
C7X C6X H6X 112.8 . . ?
Y1 C6X H6X 130.2 . . ?
C8X C7X C6X 135.3 . . ?
C8X C7X Y1 78.34(15) . . ?
C6X C7X Y1 74.05(13) . . ?
C8X C7X H7X 112.3 . . ?
C6X C7X H7X 112.3 . . ?
Y1 C7X H7X 128.8 . . ?
C7X C8X C1X 132.9 . . ?
C7X C8X Y1 71.62(13) . . ?
C1X C8X Y1 74.27(14) . . ?
C7X C8X H8X 113.5 . . ?
C1X C8X H8X 113.5 . . ?
Y1 C8X H8X 137.2 . . ?
C10 C9 C16 134.1(6) . . ?
C10 C9 Y1 76.3(3) . . ?
C16 C9 Y1 74.2(3) . . ?
C10 C9 Y2 103.7(4) . . ?
C16 C9 Y2 70.6(3) . . ?
Y1 C9 Y2 128.9(3) . . ?
C10 C9 H9 113.0 . . ?
C16 C9 H9 113.0 . . ?
Y1 C9 H9 130.8 . . ?
Y2 C9 H9 97.0 . . ?
C11 C10 C9 136.6(6) . . ?
C11 C10 Y1 75.2(4) . . ?
C9 C10 Y1 74.5(4) . . ?
C11 C10 H10 111.7 . . ?
C9 C10 H10 111.7 . . ?
Y1 C10 H10 135.0 . . ?
C10 C11 C12 135.2(6) . . ?
C10 C11 Y1 76.1(4) . . ?
C12 C11 Y1 74.5(4) . . ?
C10 C11 H11 112.4 . . ?
C12 C11 H11 112.4 . . ?
Y1 C11 H11 131.7 . . ?
C11 C12 C13 130.7(6) . . ?
C11 C12 Y1 75.2(4) . . ?
C13 C12 Y1 73.3(4) . . ?
C11 C12 H12 114.7 . . ?
C13 C12 H12 114.7 . . ?
Y1 C12 H12 130.5 . . ?
C14 C13 C12 135.2(7) . . ?
C14 C13 Y1 78.1(5) . . ?
C12 C13 Y1 74.5(4) . . ?
C14 C13 H13 112.4 . . ?
C12 C13 H13 112.4 . . ?
Y1 C13 H13 128.6 . . ?
C13 C14 C15 137.5(6) . . ?
C13 C14 Y1 74.8(4) . . ?
C15 C14 Y1 75.9(4) . . ?
C13 C14 H14 111.2 . . ?
C15 C14 H14 111.2 . . ?
Y1 C14 H14 134.2 . . ?
C14 C15 C16 136.6(6) . . ?
C14 C15 Y1 75.6(4) . . ?
C16 C15 Y1 73.8(3) . . ?
C14 C15 H15 111.7 . . ?
C16 C15 H15 111.7 . . ?
Y1 C15 H15 135.6 . . ?
C15 C16 C9 133.5(6) . . ?
C15 C16 Y1 77.4(4) . . ?
C9 C16 Y1 75.4(3) . . ?
C15 C16 Y2 94.2(4) . . ?
C9 C16 Y2 80.0(4) . . ?
Y1 C16 Y2 135.3(2) . . ?
C15 C16 H16 113.2 . . ?
C9 C16 H16 113.2 . . ?
Y1 C16 H16 126.5 . . ?
Y2 C16 H16 97.3 . . ?
C10X C9X C16X 135.3(16) . . ?
C10X C9X Y1 79.5(14) . . ?
C16X C9X Y1 76.2(13) . . ?
C10X C9X Y2 88.4(17) . . ?
C16X C9X Y2 83.9(16) . . ?
Y1 C9X Y2 135.9(8) . . ?
C10X C9X H9X 112.3 . . ?
C16X C9X H9X 112.3 . . ?
Y1 C9X H9X 123.7 . . ?
Y2 C9X H9X 100.2 . . ?
C11X C10X C9X 136.7(16) . . ?
C11X C10X Y1 77.5(14) . . ?
C9X C10X Y1 71.4(14) . . ?
C11X C10X H10X 111.7 . . ?
C9X C10X H10X 111.7 . . ?
Y1 C10X H10X 136.5 . . ?
C10X C11X C12X 134.3(15) . . ?
C10X C11X Y1 74.3(13) . . ?
C12X C11X Y1 74.1(12) . . ?
C10X C11X H11X 112.9 . . ?
C12X C11X H11X 112.9 . . ?
Y1 C11X H11X 134.3 . . ?
C11X C12X C13X 131.2(12) . . ?
C11X C12X Y1 76.0(12) . . ?
C13X C12X Y1 72.9(8) . . ?
C11X C12X H12X 114.4 . . ?
C13X C12X H12X 114.4 . . ?
Y1 C12X H12X 130.4 . . ?
C14X C13X C12X 133.4(13) . . ?
C14X C13X Y1 79.3(12) . . ?
C12X C13X Y1 74.8(9) . . ?
C14X C13X H13X 113.3 . . ?
C12X C13X H13X 113.3 . . ?
Y1 C13X H13X 124.5 . . ?
C13X C14X C15X 137.5(15) . . ?
C13X C14X Y1 73.9(11) . . ?
C15X C14X Y1 76.2(12) . . ?
C13X C14X H14X 111.3 . . ?
C15X C14X H14X 111.3 . . ?
Y1 C14X H14X 135.2 . . ?
C14X C15X C16X 137.8(16) . . ?
C14X C15X Y1 76.1(12) . . ?
C16X C15X Y1 71.4(13) . . ?
C14X C15X H15X 111.1 . . ?
C16X C15X H15X 111.1 . . ?
Y1 C15X H15X 141.0 . . ?
C15X C16X C9X 131.8(16) . . ?
C15X C16X Y1 80.3(13) . . ?
C9X C16X Y1 73.0(13) . . ?
C15X C16X Y2 98.1(17) . . ?
C9X C16X Y2 67.9(15) . . ?
Y1 C16X Y2 125.0(7) . . ?
C15X C16X H16X 114.1 . . ?
C9X C16X H16X 114.1 . . ?
Y1 C16X H16X 124.3 . . ?
Y2 C16X H16X 106.7 . . ?

_refine_diff_density_max         1.376
_refine_diff_density_min         -2.277
_refine_diff_density_rms         0.225

