# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 2150006'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H31 P'
_chemical_formula_sum            'C41 H31 P'
_chemical_formula_weight         554.63
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0760(12)
_cell_length_b                   12.198(2)
_cell_length_c                   19.747(4)
_cell_angle_alpha                92.67(3)
_cell_angle_beta                 92.54(3)
_cell_angle_gamma                90.16(3)
_cell_volume                     1460.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4789
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1401
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18649
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.671
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_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_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3694
_reflns_number_total             4789
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    ?
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.064(8)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1032P)²+0.0906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.016) H7(0.027) H8(0.034) H9(0.031) H10(0.028) H11(0.023)
 H13(0.024) H14(0.033) H15(0.029) H16(0.025) H17(0.023) H19(0.033) H20(0.048)
 H21(0.049) H22(0.043) H23(0.03) H25(0.022) H26(0.025) H27(0.026) H28(0.023)
 H29(0.02) H31(0.023) H32(0.026) H33(0.026) H34(0.026) H35(0.021) H37(0.023)
 H38(0.028) H39(0.031) H40(0.026) H41(0.021)
 Fixed X: H1(0.845843) H7(0.275149) H8(0.299103) H9(0.613024) H10(0.905328)
 H11(0.880522) H13(0.484562) H14(0.686378) H15(1.033875) H16(1.176523)
 H17(0.972743) H19(0.214899) H20(0.186276) H21(0.488583) H22(0.818911)
 H23(0.853493) H25(0.524216) H26(0.290285) H27(-0.065412) H28(-0.182803)
 H29(0.048733) H31(0.813768) H32(0.761527) H33(0.423406) H34(0.129455)
 H35(0.178197) H37(0.598584) H38(0.813401) H39(1.157592) H40(1.282063)
 H41(1.069029)
 Fixed Y: H1(0.682763) H7(0.532046) H8(0.346759) H9(0.247133) H10(0.336015)
 H11(0.519413) H13(0.872863) H14(0.952199) H15(0.883489) H16(0.735301)
 H17(0.654813) H19(0.521874) H20(0.331104) H21(0.229588) H22(0.317287)
 H23(0.506725) H25(0.607754) H26(0.567575) H27(0.641023) H28(0.753)
 H29(0.79514) H31(0.952133) H32(1.110405) H33(1.198808) H34(1.125304)
 H35(0.966742) H37(1.04346) H38(1.179833) H39(1.137569) H40(0.957456)
 H41(0.819607)
 Fixed Z: H1(0.240338) H7(0.084058) H8(0.05171) H9(0.082598) H10(0.143515)
 H11(0.177309) H13(0.073413) H14(-0.008903) H15(-0.034655) H16(0.02344)
 H17(0.104114) H19(0.264545) H20(0.27048) H21(0.306393) H22(0.33906)
 H23(0.33112) H25(0.440039) H26(0.525597) H27(0.525659) H28(0.439595)
 H29(0.354029) H31(0.40258) H32(0.470344) H33(0.468296) H34(0.400237)
 H35(0.331732) H37(0.25155) H38(0.209807) H39(0.166217) H40(0.165607)
 H41(0.208419)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
P1 P 0.52964(12) 0.69137(6) 0.15857(4) 0.0140(3) Uani 1 1 d . . . . .
C1 C 0.6915(5) 0.7106(2) 0.24235(13) 0.0136(6) Uani 1 1 d . . . . .
H1 H 0.845843 0.682763 0.240338 0.016 Uiso 1 1 calc R U . . .
C2 C 0.5592(5) 0.6539(2) 0.29314(13) 0.0139(6) Uani 1 1 d . . . . .
C3 C 0.4610(5) 0.7307(2) 0.33363(14) 0.0141(6) Uani 1 1 d . . . . .
C4 C 0.5408(5) 0.8410(2) 0.31722(13) 0.0130(6) Uani 1 1 d . . . . .
C5 C 0.6805(5) 0.8301(2) 0.26499(14) 0.0121(6) Uani 1 1 d . . . . .
C6 C 0.5742(5) 0.5454(2) 0.13524(14) 0.0158(6) Uani 1 1 d . . . . .
C7 C 0.4031(5) 0.4921(3) 0.09690(16) 0.0228(7) Uani 1 1 d . . . . .
H7 H 0.275149 0.532046 0.084058 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4173(6) 0.3819(3) 0.07741(16) 0.0285(8) Uani 1 1 d . . . . .
H8 H 0.299103 0.346759 0.051710 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6034(6) 0.3230(3) 0.09531(16) 0.0259(8) Uani 1 1 d . . . . .
H9 H 0.613024 0.247133 0.082598 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7758(6) 0.3757(3) 0.13199(16) 0.0234(7) Uani 1 1 d . . . . .
H10 H 0.905328 0.336015 0.143515 0.028 Uiso 1 1 calc R U . . .
C11 C 0.7612(5) 0.4848(3) 0.15186(15) 0.0190(7) Uani 1 1 d . . . . .
H11 H 0.880522 0.519413 0.177309 0.023 Uiso 1 1 calc R U . . .
C12 C 0.7069(5) 0.7549(2) 0.09757(14) 0.0155(6) Uani 1 1 d . . . . .
C13 C 0.6250(5) 0.8441(3) 0.06317(15) 0.0201(7) Uani 1 1 d . . . . .
H13 H 0.484562 0.872863 0.073413 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7451(6) 0.8916(3) 0.01430(17) 0.0271(8) Uani 1 1 d . . . . .
H14 H 0.686378 0.952199 -0.008903 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9513(6) 0.8511(3) -0.00101(16) 0.0240(7) Uani 1 1 d . . . . .
H15 H 1.033875 0.883489 -0.034655 0.029 Uiso 1 1 calc R U . . .
C16 C 1.0350(5) 0.7632(3) 0.03318(15) 0.0205(7) Uani 1 1 d . . . . .
H16 H 1.176523 0.735301 0.023440 0.025 Uiso 1 1 calc R U . . .
C17 C 0.9137(5) 0.7158(3) 0.08135(15) 0.0192(7) Uani 1 1 d . . . . .
H17 H 0.972743 0.654813 0.104114 0.023 Uiso 1 1 calc R U . . .
C18 C 0.5380(5) 0.5338(2) 0.29679(14) 0.0171(7) Uani 1 1 d . . . . .
C19 C 0.3392(6) 0.4807(3) 0.27916(17) 0.0272(8) Uani 1 1 d . . . . .
H19 H 0.214899 0.521874 0.264545 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3220(7) 0.3671(3) 0.2829(2) 0.0402(10) Uani 1 1 d . . . . .
H20 H 0.186276 0.331104 0.270480 0.048 Uiso 1 1 calc R U . . .
C21 C 0.5006(8) 0.3070(3) 0.30443(19) 0.0412(11) Uani 1 1 d . . . . .
H21 H 0.488583 0.229588 0.306393 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6968(7) 0.3588(3) 0.32316(17) 0.0358(10) Uani 1 1 d . . . . .
H22 H 0.818911 0.317287 0.339060 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7167(6) 0.4717(3) 0.31888(16) 0.0249(8) Uani 1 1 d . . . . .
H23 H 0.853493 0.506725 0.331120 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3128(5) 0.7066(2) 0.38802(14) 0.0134(6) Uani 1 1 d . . . . .
C25 C 0.3804(5) 0.6381(2) 0.43981(15) 0.0182(7) Uani 1 1 d . . . . .
H25 H 0.524216 0.607754 0.440039 0.022 Uiso 1 1 calc R U . . .
C26 C 0.2414(6) 0.6139(3) 0.49067(15) 0.0212(7) Uani 1 1 d . . . . .
H26 H 0.290285 0.567575 0.525597 0.025 Uiso 1 1 calc R U . . .
C27 C 0.0305(5) 0.6572(3) 0.49072(15) 0.0213(7) Uani 1 1 d . . . . .
H27 H -0.065412 0.641023 0.525659 0.026 Uiso 1 1 calc R U . . .
C28 C -0.0381(5) 0.7237(3) 0.43978(15) 0.0192(7) Uani 1 1 d . . . . .
H28 H -0.182803 0.753000 0.439595 0.023 Uiso 1 1 calc R U . . .
C29 C 0.0995(5) 0.7489(2) 0.38876(14) 0.0170(7) Uani 1 1 d . . . . .
H29 H 0.048733 0.795140 0.354029 0.020 Uiso 1 1 calc R U . . .
C30 C 0.5002(5) 0.9427(2) 0.35993(14) 0.0136(6) Uani 1 1 d . . . . .
C31 C 0.6741(5) 0.9870(3) 0.40178(15) 0.0192(7) Uani 1 1 d . . . . .
H31 H 0.813768 0.952133 0.402580 0.023 Uiso 1 1 calc R U . . .
C32 C 0.6431(6) 1.0814(3) 0.44193(15) 0.0217(7) Uani 1 1 d . . . . .
H32 H 0.761527 1.110405 0.470344 0.026 Uiso 1 1 calc R U . . .
C33 C 0.4427(5) 1.1335(3) 0.44112(16) 0.0219(7) Uani 1 1 d . . . . .
H33 H 0.423406 1.198808 0.468296 0.026 Uiso 1 1 calc R U . . .
C34 C 0.2688(5) 1.0902(2) 0.40039(16) 0.0217(7) Uani 1 1 d . . . . .
H34 H 0.129455 1.125304 0.400237 0.026 Uiso 1 1 calc R U . . .
C35 C 0.2977(5) 0.9955(2) 0.35979(15) 0.0178(7) Uani 1 1 d . . . . .
H35 H 0.178197 0.966742 0.331732 0.021 Uiso 1 1 calc R U . . .
C36 C 0.8117(5) 0.9171(2) 0.23526(13) 0.0138(6) Uani 1 1 d . . . . .
C37 C 0.7384(5) 1.0254(3) 0.23450(15) 0.0190(7) Uani 1 1 d . . . . .
H37 H 0.598584 1.043460 0.251550 0.023 Uiso 1 1 calc R U . . .
C38 C 0.8655(6) 1.1064(3) 0.20944(16) 0.0233(7) Uani 1 1 d . . . . .
H38 H 0.813401 1.179833 0.209807 0.028 Uiso 1 1 calc R U . . .
C39 C 1.0699(6) 1.0816(3) 0.18354(16) 0.0261(8) Uani 1 1 d . . . . .
H39 H 1.157592 1.137569 0.166217 0.031 Uiso 1 1 calc R U . . .
C40 C 1.1431(5) 0.9751(3) 0.18338(15) 0.0216(7) Uani 1 1 d . . . . .
H40 H 1.282063 0.957456 0.165607 0.026 Uiso 1 1 calc R U . . .
C41 C 1.0161(5) 0.8928(3) 0.20891(14) 0.0176(7) Uani 1 1 d . . . . .
H41 H 1.069029 0.819607 0.208419 0.021 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
P1 C1 1.891(3) . ?
P1 C6 1.842(3) . ?
P1 C12 1.846(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.505(4) . ?
C1 C5 1.508(4) . ?
C2 C3 1.360(4) . ?
C2 C18 1.475(4) . ?
C3 C4 1.484(4) . ?
C3 C24 1.471(4) . ?
C4 C5 1.367(4) . ?
C4 C30 1.494(4) . ?
C5 C36 1.483(4) . ?
C6 C7 1.399(4) . ?
C6 C11 1.393(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 C17 1.391(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(5) . ?
C18 C23 1.392(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(4) . ?
C24 C29 1.397(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.403(4) . ?
C30 C35 1.390(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(4) . ?
C36 C41 1.395(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(4) . ?
C41 H41 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
C6 P1 C1 102.70(13) . . ?
C6 P1 C12 99.75(13) . . ?
C12 P1 C1 103.71(13) . . ?
P1 C1 H1 112.9 . . ?
C2 C1 P1 105.62(19) . . ?
C2 C1 H1 112.9 . . ?
C2 C1 C5 103.7(2) . . ?
C5 C1 P1 107.97(19) . . ?
C5 C1 H1 112.9 . . ?
C3 C2 C1 109.1(3) . . ?
C3 C2 C18 126.1(3) . . ?
C18 C2 C1 124.7(2) . . ?
C2 C3 C4 108.9(3) . . ?
C2 C3 C24 124.9(3) . . ?
C24 C3 C4 126.1(2) . . ?
C3 C4 C30 123.4(2) . . ?
C5 C4 C3 109.1(2) . . ?
C5 C4 C30 126.8(3) . . ?
C4 C5 C1 108.7(2) . . ?
C4 C5 C36 127.9(3) . . ?
C36 C5 C1 123.3(2) . . ?
C7 C6 P1 116.1(2) . . ?
C11 C6 P1 126.0(2) . . ?
C11 C6 C7 117.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C13 C12 P1 118.2(2) . . ?
C17 C12 P1 124.0(2) . . ?
C17 C12 C13 117.7(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.7(3) . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C2 120.9(3) . . ?
C23 C18 C2 120.4(3) . . ?
C23 C18 C19 118.7(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C3 120.7(3) . . ?
C29 C24 C3 121.3(3) . . ?
C29 C24 C25 118.0(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C4 118.6(3) . . ?
C35 C30 C4 122.8(3) . . ?
C35 C30 C31 118.6(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.5(3) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C5 121.4(3) . . ?
C41 C36 C5 120.4(3) . . ?
C41 C36 C37 118.1(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.1(3) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.5(3) . . ?
C40 C41 H41 119.8 . . ?

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
P1 C1 C2 C3 -106.2(2) . . . . ?
P1 C1 C2 C18 72.7(3) . . . . ?
P1 C1 C5 C4 106.0(2) . . . . ?
P1 C1 C5 C36 -76.4(3) . . . . ?
P1 C6 C7 C8 -179.0(2) . . . . ?
P1 C6 C11 C10 179.6(2) . . . . ?
P1 C12 C13 C14 -176.6(2) . . . . ?
P1 C12 C17 C16 176.9(2) . . . . ?
C1 P1 C6 C7 149.7(2) . . . . ?
C1 P1 C6 C11 -30.8(3) . . . . ?
C1 P1 C12 C13 -118.5(2) . . . . ?
C1 P1 C12 C17 64.7(3) . . . . ?
C1 C2 C3 C4 -6.0(3) . . . . ?
C1 C2 C3 C24 178.1(2) . . . . ?
C1 C2 C18 C19 -110.4(3) . . . . ?
C1 C2 C18 C23 70.4(4) . . . . ?
C1 C5 C36 C37 152.5(3) . . . . ?
C1 C5 C36 C41 -29.4(4) . . . . ?
C2 C1 C5 C4 -5.7(3) . . . . ?
C2 C1 C5 C36 171.9(2) . . . . ?
C2 C3 C4 C5 2.3(3) . . . . ?
C2 C3 C4 C30 -168.4(3) . . . . ?
C2 C3 C24 C25 55.0(4) . . . . ?
C2 C3 C24 C29 -123.5(3) . . . . ?
C2 C18 C19 C20 180.0(3) . . . . ?
C2 C18 C23 C22 179.2(3) . . . . ?
C3 C2 C18 C19 68.4(4) . . . . ?
C3 C2 C18 C23 -110.8(4) . . . . ?
C3 C4 C5 C1 2.4(3) . . . . ?
C3 C4 C5 C36 -175.1(3) . . . . ?
C3 C4 C30 C31 104.1(3) . . . . ?
C3 C4 C30 C35 -76.1(4) . . . . ?
C3 C24 C25 C26 -179.2(3) . . . . ?
C3 C24 C29 C28 179.0(3) . . . . ?
C4 C3 C24 C25 -120.2(3) . . . . ?
C4 C3 C24 C29 61.3(4) . . . . ?
C4 C5 C36 C37 -30.3(4) . . . . ?
C4 C5 C36 C41 147.8(3) . . . . ?
C4 C30 C31 C32 179.8(3) . . . . ?
C4 C30 C35 C34 -179.8(3) . . . . ?
C5 C1 C2 C3 7.2(3) . . . . ?
C5 C1 C2 C18 -173.8(3) . . . . ?
C5 C4 C30 C31 -64.9(4) . . . . ?
C5 C4 C30 C35 114.8(3) . . . . ?
C5 C36 C37 C38 177.2(3) . . . . ?
C5 C36 C41 C40 -177.5(3) . . . . ?
C6 P1 C1 C2 -73.2(2) . . . . ?
C6 P1 C1 C5 176.33(19) . . . . ?
C6 P1 C12 C13 135.7(2) . . . . ?
C6 P1 C12 C17 -41.0(3) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C7 C6 C11 C10 -0.9(4) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C9 C10 C11 C6 -0.5(5) . . . . ?
C11 C6 C7 C8 1.4(5) . . . . ?
C12 P1 C1 C2 -176.70(19) . . . . ?
C12 P1 C1 C5 72.8(2) . . . . ?
C12 P1 C6 C7 -103.8(3) . . . . ?
C12 P1 C6 C11 75.8(3) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C12 C17 C16 0.2(4) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 C12 -0.7(4) . . . . ?
C17 C12 C13 C14 0.4(4) . . . . ?
C18 C2 C3 C4 175.0(3) . . . . ?
C18 C2 C3 C24 -0.9(5) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C18 C23 C22 0.0(4) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C21 C22 C23 -1.5(5) . . . . ?
C21 C22 C23 C18 1.1(5) . . . . ?
C23 C18 C19 C20 -0.8(5) . . . . ?
C24 C3 C4 C5 178.1(3) . . . . ?
C24 C3 C4 C30 7.4(4) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C24 C29 C28 0.5(4) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 C24 0.1(4) . . . . ?
C29 C24 C25 C26 -0.7(4) . . . . ?
C30 C4 C5 C1 172.7(3) . . . . ?
C30 C4 C5 C36 -4.7(5) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C31 C30 C35 C34 -0.1(4) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C33 C34 C35 C30 0.6(5) . . . . ?
C35 C30 C31 C32 0.0(4) . . . . ?
C36 C37 C38 C39 0.7(5) . . . . ?
C37 C36 C41 C40 0.7(4) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C39 C40 C41 -0.3(5) . . . . ?
C39 C40 C41 C36 0.0(4) . . . . ?
C41 C36 C37 C38 -1.0(4) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_p-1                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.931 Why?  
RESPONSE: Data collection was performed using only phi scans with
MX1 Synchrotron, which led to relatively low data completeness.
;
_vrf_PLAT911_p-1                 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        354 Report
RESPONSE: Data collection was performed using only phi scans with
MX1 Synchrotron, which led to relatively low data completeness.
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2150009'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H50 Sm, 2(C7 H8)'
_chemical_formula_sum            'C84 H66 Sm'
_chemical_formula_weight         1225.71
_chemical_melting_point          ?
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.481(2)
_cell_length_b                   17.845(4)
_cell_length_c                   16.322(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.03(3)
_cell_angle_gamma                90
_cell_volume                     3041.0(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2739
_diffrn_reflns_av_unetI/netI     0.1712
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31042
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.035
_diffrn_reflns_theta_max         25.035
_diffrn_reflns_theta_min         1.694
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2555
_reflns_number_total             5119
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.248
_refine_diff_density_min         -2.921
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.1207
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1760P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2836
_refine_ls_wR_factor_ref         0.3250
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C23(H23), C25(H25), C11(H11), C13(H13), C17(H17), C22(H22),
 C31(H31), C19(H19), C28(H28), C27(H27), C32(H32), C26(H26), C35(H35), C10(H10),
  C16(H16), C14(H14), C21(H21), C34(H34), C7(H7), C33(H33), C20(H20), C15(H15),
 C9(H9), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sm01 Sm 0.000000 0.500000 0.500000 0.0775(4) Uani 1 2 d S . P . .
C3 C 0.2208(7) 0.5860(4) 0.5231(4) 0.0359(15) Uani 1 1 d . . . . .
C2 C 0.1560(8) 0.6123(4) 0.4481(4) 0.0400(16) Uani 1 1 d . . . . .
C18 C 0.2339(8) 0.6259(4) 0.6030(4) 0.0396(17) Uani 1 1 d . . . . .
C12 C 0.0885(8) 0.6847(4) 0.4375(4) 0.0403(16) Uani 1 1 d . . . . .
C24 C 0.3381(8) 0.4636(4) 0.5699(4) 0.0405(16) Uani 1 1 d . . . . .
C1 C 0.1610(8) 0.5549(4) 0.3882(4) 0.0390(16) Uani 1 1 d . . . . .
C4 C 0.2655(9) 0.5118(4) 0.5100(4) 0.0422(19) Uani 1 1 d . . . . .
C29 C 0.4465(7) 0.4230(4) 0.5508(4) 0.0404(16) Uani 1 1 d . . . . .
H29 H 0.474556 0.427627 0.497285 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1259(8) 0.6531(4) 0.6367(4) 0.0426(17) Uani 1 1 d . . . . .
H23 H 0.044654 0.650260 0.606070 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2299(10) 0.4932(3) 0.4251(4) 0.0412(19) Uani 1 1 d . . . . .
C25 C 0.3003(9) 0.4550(4) 0.6505(4) 0.0485(19) Uani 1 1 d . . . . .
H25 H 0.227828 0.481415 0.666431 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0227(10) 0.5029(4) 0.2693(4) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.009156 0.459726 0.301374 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2485(8) 0.4213(4) 0.3839(4) 0.0423(18) Uani 1 1 d . . . . .
C13 C 0.1429(9) 0.7513(4) 0.4661(4) 0.0486(19) Uani 1 1 d . . . . .
H13 H 0.228027 0.751136 0.491483 0.058 Uiso 1 1 calc R U . . .
C17 C -0.0406(8) 0.6866(4) 0.4045(4) 0.0471(19) Uani 1 1 d . . . . .
H17 H -0.081299 0.641422 0.385694 0.057 Uiso 1 1 calc R U . . .
C6 C 0.1015(9) 0.5589(4) 0.3025(4) 0.0459(19) Uani 1 1 d . . . . .
C22 C 0.1362(9) 0.6855(4) 0.7170(4) 0.0481(19) Uani 1 1 d . . . . .
H22 H 0.061901 0.703537 0.740077 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2910(8) 0.4195(5) 0.3039(4) 0.0489(19) Uani 1 1 d . . . . .
H31 H 0.314195 0.464850 0.278634 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3526(9) 0.6325(4) 0.6480(5) 0.051(2) Uani 1 1 d . . . . .
H19 H 0.427600 0.614765 0.625613 0.061 Uiso 1 1 calc R U . . .
C28 C 0.5136(9) 0.3769(4) 0.6069(4) 0.0493(19) Uani 1 1 d . . . . .
H28 H 0.586907 0.350463 0.592108 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4727(10) 0.3692(4) 0.6859(5) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.517518 0.336999 0.724784 0.066 Uiso 1 1 calc R U . . .
C32 C 0.2991(9) 0.3530(5) 0.2625(5) 0.058(2) Uani 1 1 d . . . . .
H32 H 0.325422 0.352915 0.208295 0.070 Uiso 1 1 calc R U . . .
C26 C 0.3691(9) 0.4079(4) 0.7066(5) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.342662 0.402916 0.760576 0.062 Uiso 1 1 calc R U . . .
C35 C 0.2201(9) 0.3522(4) 0.4205(5) 0.050(2) Uani 1 1 d . . . . .
H35 H 0.193655 0.351776 0.474741 0.060 Uiso 1 1 calc R U . . .
C10 C -0.0382(10) 0.5078(4) 0.1895(5) 0.052(2) Uani 1 1 d . . . . .
H10 H -0.090186 0.467741 0.167526 0.062 Uiso 1 1 calc R U . . .
C16 C -0.1098(9) 0.7539(5) 0.3991(5) 0.057(2) Uani 1 1 d . . . . .
H16 H -0.196744 0.754172 0.377031 0.069 Uiso 1 1 calc R U . . .
C14 C 0.0752(10) 0.8192(4) 0.4586(5) 0.058(2) Uani 1 1 d . . . . .
H14 H 0.115894 0.864732 0.475993 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2528(9) 0.6903(5) 0.7605(5) 0.056(2) Uani 1 1 d . . . . .
H21 H 0.259461 0.710864 0.814438 0.067 Uiso 1 1 calc R U . . .
C34 C 0.2302(9) 0.2858(5) 0.3791(5) 0.058(2) Uani 1 1 d . . . . .
H34 H 0.210638 0.239946 0.404852 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1198(9) 0.6221(4) 0.2535(4) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.173658 0.661783 0.274197 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2689(9) 0.2853(5) 0.2995(5) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.274707 0.239337 0.270659 0.074 Uiso 1 1 calc R U . . .
C20 C 0.3614(9) 0.6657(5) 0.7268(4) 0.056(2) Uani 1 1 d . . . . .
H20 H 0.442705 0.671022 0.756852 0.068 Uiso 1 1 calc R U . . .
C15 C -0.0514(11) 0.8195(5) 0.4257(5) 0.063(3) Uani 1 1 d . . . . .
H15 H -0.097846 0.865285 0.421514 0.076 Uiso 1 1 calc R U . . .
C9 C -0.0221(11) 0.5709(5) 0.1432(5) 0.063(3) Uani 1 1 d . . . . .
H9 H -0.066546 0.576111 0.090265 0.076 Uiso 1 1 calc R U . . .
C8 C 0.0586(11) 0.6262(5) 0.1745(5) 0.067(3) Uani 1 1 d . . . . .
H8 H 0.073281 0.668563 0.141311 0.080 Uiso 1 1 calc R U . . .
C37 C 0.6355(8) 0.0669(4) 0.4800(6) 0.123(5) Uani 1 1 d G U . . .
C42 C 0.6081(9) 0.1082(5) 0.4084(4) 0.104(4) Uani 1 1 d G U . . .
H42 H 0.636239 0.090936 0.357962 0.125 Uiso 1 1 calc R U . . .
C41 C 0.5393(10) 0.1746(5) 0.4107(4) 0.130(5) Uani 1 1 d G U . . .
H41 H 0.520559 0.202854 0.361732 0.156 Uiso 1 1 calc R U . . .
C40 C 0.4981(9) 0.1998(5) 0.4845(5) 0.103(5) Uani 1 1 d G U . . .
H40 H 0.451129 0.245257 0.486010 0.124 Uiso 1 1 calc R U . . .
C39 C 0.5256(9) 0.1585(6) 0.5561(4) 0.093(4) Uani 1 1 d G U . . .
H39 H 0.497378 0.175742 0.606520 0.112 Uiso 1 1 calc R U . . .
C38 C 0.5943(9) 0.0920(5) 0.5538(4) 0.112(5) Uani 1 1 d G U . . .
H38 H 0.613058 0.063824 0.602751 0.135 Uiso 1 1 calc R U . . .
C36 C 0.7120(17) 0.0000(6) 0.4725(14) 0.127(5) Uani 1 1 d . U . . .
H36A H 0.719146 -0.010696 0.414186 0.191 Uiso 1 1 calc R U . . .
H36B H 0.670968 -0.042357 0.497877 0.191 Uiso 1 1 calc R U . . .
H36C H 0.797632 0.007963 0.500314 0.191 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
Sm01 C3 2.775(7) . ?
Sm01 C3 2.775(7) 3_566 ?
Sm01 C2 2.765(7) . ?
Sm01 C2 2.765(7) 3_566 ?
Sm01 C1 2.771(7) . ?
Sm01 C1 2.771(7) 3_566 ?
Sm01 C4 2.781(10) 3_566 ?
Sm01 C4 2.781(10) . ?
Sm01 C5 2.799(10) . ?
Sm01 C5 2.799(10) 3_566 ?
C3 C2 1.426(9) . ?
C3 C18 1.482(8) . ?
C3 C4 1.428(9) . ?
C2 C12 1.476(10) . ?
C2 C1 1.420(9) . ?
C18 C23 1.389(11) . ?
C18 C19 1.393(11) . ?
C12 C13 1.382(10) . ?
C12 C17 1.412(11) . ?
C24 C4 1.464(10) . ?
C24 C29 1.404(11) . ?
C24 C25 1.414(9) . ?
C1 C5 1.423(10) . ?
C1 C6 1.482(8) . ?
C4 C5 1.442(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(10) . ?
C23 H23 0.9500 . ?
C23 C22 1.428(9) . ?
C5 C30 1.470(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(11) . ?
C11 H11 0.9500 . ?
C11 C6 1.376(11) . ?
C11 C10 1.402(11) . ?
C30 C31 1.416(10) . ?
C30 C35 1.412(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.404(12) . ?
C17 H17 0.9500 . ?
C17 C16 1.403(11) . ?
C6 C7 1.405(10) . ?
C22 H22 0.9500 . ?
C22 C21 1.362(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(10) . ?
C28 H28 0.9500 . ?
C28 C27 1.400(11) . ?
C27 H27 0.9500 . ?
C27 C26 1.355(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(13) . ?
C26 H26 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.373(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.374(11) . ?
C16 H16 0.9500 . ?
C16 C15 1.374(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(13) . ?
C21 H21 0.9500 . ?
C21 C20 1.379(13) . ?
C34 H34 0.9500 . ?
C34 C33 1.395(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(10) . ?
C33 H33 0.9500 . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.369(12) . ?
C8 H8 0.9500 . ?
C37 C42 1.3900 . ?
C37 C38 1.3900 . ?
C37 C36 1.448(15) . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
C3 Sm01 C3 180.0 3_566 . ?
C3 Sm01 C4 150.21(19) 3_566 . ?
C3 Sm01 C4 29.79(19) . . ?
C3 Sm01 C4 150.21(19) . 3_566 ?
C3 Sm01 C4 29.79(19) 3_566 3_566 ?
C3 Sm01 C5 131.0(2) . 3_566 ?
C3 Sm01 C5 49.0(2) . . ?
C3 Sm01 C5 131.0(2) 3_566 . ?
C3 Sm01 C5 49.0(2) 3_566 3_566 ?
C2 Sm01 C3 29.82(18) . . ?
C2 Sm01 C3 150.18(18) 3_566 . ?
C2 Sm01 C3 150.18(18) . 3_566 ?
C2 Sm01 C3 29.82(18) 3_566 3_566 ?
C2 Sm01 C2 180.0 3_566 . ?
C2 Sm01 C1 150.29(19) . 3_566 ?
C2 Sm01 C1 29.71(19) 3_566 3_566 ?
C2 Sm01 C1 29.71(19) . . ?
C2 Sm01 C1 150.29(19) 3_566 . ?
C2 Sm01 C4 130.7(2) . 3_566 ?
C2 Sm01 C4 49.3(2) . . ?
C2 Sm01 C4 130.7(2) 3_566 . ?
C2 Sm01 C4 49.3(2) 3_566 3_566 ?
C2 Sm01 C5 48.9(2) . . ?
C2 Sm01 C5 131.1(2) 3_566 . ?
C2 Sm01 C5 48.9(2) 3_566 3_566 ?
C2 Sm01 C5 131.1(2) . 3_566 ?
C1 Sm01 C3 130.90(18) 3_566 . ?
C1 Sm01 C3 49.10(18) . . ?
C1 Sm01 C3 130.90(18) . 3_566 ?
C1 Sm01 C3 49.10(18) 3_566 3_566 ?
C1 Sm01 C1 180.0 . 3_566 ?
C1 Sm01 C4 49.3(2) 3_566 3_566 ?
C1 Sm01 C4 130.7(2) . 3_566 ?
C1 Sm01 C4 130.7(2) 3_566 . ?
C1 Sm01 C4 49.3(2) . . ?
C1 Sm01 C5 29.6(2) 3_566 3_566 ?
C1 Sm01 C5 29.6(2) . . ?
C1 Sm01 C5 150.4(2) 3_566 . ?
C1 Sm01 C5 150.4(2) . 3_566 ?
C4 Sm01 C4 180.0 . 3_566 ?
C4 Sm01 C5 150.0(2) . 3_566 ?
C4 Sm01 C5 150.0(2) 3_566 . ?
C4 Sm01 C5 30.0(2) 3_566 3_566 ?
C4 Sm01 C5 30.0(2) . . ?
C5 Sm01 C5 180.0 . 3_566 ?
C2 C3 Sm01 74.7(4) . . ?
C2 C3 C18 126.8(6) . . ?
C2 C3 C4 108.3(6) . . ?
C18 C3 Sm01 113.4(5) . . ?
C4 C3 Sm01 75.4(5) . . ?
C4 C3 C18 124.8(6) . . ?
C3 C2 Sm01 75.5(4) . . ?
C3 C2 C12 125.1(6) . . ?
C12 C2 Sm01 112.3(5) . . ?
C1 C2 Sm01 75.4(4) . . ?
C1 C2 C3 108.2(6) . . ?
C1 C2 C12 126.6(6) . . ?
C23 C18 C3 120.0(7) . . ?
C23 C18 C19 118.9(6) . . ?
C19 C18 C3 121.0(7) . . ?
C13 C12 C2 122.3(8) . . ?
C13 C12 C17 117.5(7) . . ?
C17 C12 C2 119.9(7) . . ?
C29 C24 C4 122.5(6) . . ?
C29 C24 C25 116.6(7) . . ?
C25 C24 C4 120.9(7) . . ?
C2 C1 Sm01 74.9(4) . . ?
C2 C1 C5 108.3(6) . . ?
C2 C1 C6 125.3(6) . . ?
C5 C1 Sm01 76.3(5) . . ?
C5 C1 C6 126.3(6) . . ?
C6 C1 Sm01 114.1(5) . . ?
C3 C4 Sm01 74.8(5) . . ?
C3 C4 C24 127.1(6) . . ?
C3 C4 C5 107.2(6) . . ?
C24 C4 Sm01 117.0(5) . . ?
C5 C4 Sm01 75.7(6) . . ?
C5 C4 C24 125.6(6) . . ?
C24 C29 H29 118.8 . . ?
C28 C29 C24 122.5(7) . . ?
C28 C29 H29 118.8 . . ?
C18 C23 H23 119.8 . . ?
C18 C23 C22 120.4(7) . . ?
C22 C23 H23 119.8 . . ?
C1 C5 Sm01 74.1(5) . . ?
C1 C5 C4 107.9(6) . . ?
C1 C5 C30 124.4(6) . . ?
C4 C5 Sm01 74.4(5) . . ?
C4 C5 C30 127.4(6) . . ?
C30 C5 Sm01 113.1(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(8) . . ?
C26 C25 H25 119.8 . . ?
C6 C11 H11 119.0 . . ?
C6 C11 C10 122.0(7) . . ?
C10 C11 H11 119.0 . . ?
C31 C30 C5 120.4(7) . . ?
C35 C30 C5 121.7(7) . . ?
C35 C30 C31 117.8(7) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(9) . . ?
C14 C13 H13 119.3 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.2(8) . . ?
C16 C17 H17 119.4 . . ?
C11 C6 C1 121.7(6) . . ?
C11 C6 C7 117.7(6) . . ?
C7 C6 C1 120.6(7) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.8(8) . . ?
C21 C22 H22 120.1 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(8) . . ?
C32 C31 H31 119.6 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(8) . . ?
C20 C19 H19 120.0 . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.3(8) . . ?
C27 C28 H28 120.3 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.8(8) . . ?
C26 C27 H27 120.1 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(8) . . ?
C33 C32 H32 119.7 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(7) . . ?
C27 C26 H26 119.3 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.1(8) . . ?
C34 C35 H35 119.5 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.6(8) . . ?
C9 C10 H10 120.2 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(9) . . ?
C15 C16 H16 120.1 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(8) . . ?
C15 C14 H14 120.1 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.4(7) . . ?
C20 C21 H21 119.8 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.4(8) . . ?
C33 C34 H34 119.8 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.7(7) . . ?
C8 C7 H7 120.1 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(8) . . ?
C34 C33 H33 120.3 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(8) . . ?
C21 C20 H20 119.8 . . ?
C16 C15 C14 120.2(8) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(8) . . ?
C8 C9 H9 120.4 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(7) . . ?
C9 C8 H8 119.1 . . ?
C42 C37 C38 120.0 . . ?
C42 C37 C36 116.2(11) . . ?
C38 C37 C36 123.8(11) . . ?
C37 C42 H42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
Sm01 C3 C2 C12 107.3(8) . . . . ?
Sm01 C3 C2 C1 -68.9(6) . . . . ?
Sm01 C3 C18 C23 -35.1(7) . . . . ?
Sm01 C3 C18 C19 140.8(6) . . . . ?
Sm01 C3 C4 C24 -112.6(9) . . . . ?
Sm01 C3 C4 C5 69.4(6) . . . . ?
Sm01 C2 C12 C13 135.2(6) . . . . ?
Sm01 C2 C12 C17 -38.5(7) . . . . ?
Sm01 C2 C1 C5 -69.6(6) . . . . ?
Sm01 C2 C1 C6 109.1(8) . . . . ?
Sm01 C1 C5 C4 -67.3(6) . . . . ?
Sm01 C1 C5 C30 107.4(9) . . . . ?
Sm01 C1 C6 C11 -40.5(10) . . . . ?
Sm01 C1 C6 C7 136.7(7) . . . . ?
Sm01 C4 C5 C1 67.1(6) . . . . ?
Sm01 C4 C5 C30 -107.4(9) . . . . ?
Sm01 C5 C30 C31 134.7(7) . . . . ?
Sm01 C5 C30 C35 -42.7(9) . . . . ?
C3 C2 C12 C13 47.6(11) . . . . ?
C3 C2 C12 C17 -126.0(8) . . . . ?
C3 C2 C1 Sm01 69.0(5) . . . . ?
C3 C2 C1 C5 -0.7(9) . . . . ?
C3 C2 C1 C6 178.1(7) . . . . ?
C3 C18 C23 C22 174.2(6) . . . . ?
C3 C18 C19 C20 -175.2(7) . . . . ?
C3 C4 C5 Sm01 -68.8(6) . . . . ?
C3 C4 C5 C1 -1.7(10) . . . . ?
C3 C4 C5 C30 -176.2(9) . . . . ?
C2 C3 C18 C23 52.9(10) . . . . ?
C2 C3 C18 C19 -131.2(8) . . . . ?
C2 C3 C4 Sm01 -68.1(5) . . . . ?
C2 C3 C4 C24 179.3(8) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C2 C12 C13 C14 -177.3(7) . . . . ?
C2 C12 C17 C16 175.6(7) . . . . ?
C2 C1 C5 Sm01 68.7(6) . . . . ?
C2 C1 C5 C4 1.5(10) . . . . ?
C2 C1 C5 C30 176.1(8) . . . . ?
C2 C1 C6 C11 -128.7(9) . . . . ?
C2 C1 C6 C7 48.6(12) . . . . ?
C18 C3 C2 Sm01 -108.0(7) . . . . ?
C18 C3 C2 C12 -0.8(13) . . . . ?
C18 C3 C2 C1 -176.9(7) . . . . ?
C18 C3 C4 Sm01 108.6(7) . . . . ?
C18 C3 C4 C24 -4.1(14) . . . . ?
C18 C3 C4 C5 177.9(8) . . . . ?
C18 C23 C22 C21 0.7(10) . . . . ?
C18 C19 C20 C21 1.2(13) . . . . ?
C12 C2 C1 Sm01 -107.1(8) . . . . ?
C12 C2 C1 C5 -176.8(8) . . . . ?
C12 C2 C1 C6 2.0(13) . . . . ?
C12 C13 C14 C15 3.4(11) . . . . ?
C12 C17 C16 C15 0.4(11) . . . . ?
C24 C4 C5 Sm01 113.1(9) . . . . ?
C24 C4 C5 C1 -179.8(8) . . . . ?
C24 C4 C5 C30 5.8(16) . . . . ?
C24 C29 C28 C27 0.4(11) . . . . ?
C24 C25 C26 C27 -0.2(13) . . . . ?
C1 C2 C12 C13 -136.9(8) . . . . ?
C1 C2 C12 C17 49.5(11) . . . . ?
C1 C5 C30 C31 48.6(13) . . . . ?
C1 C5 C30 C35 -128.8(9) . . . . ?
C1 C6 C7 C8 -177.2(8) . . . . ?
C4 C3 C2 Sm01 68.5(6) . . . . ?
C4 C3 C2 C12 175.8(8) . . . . ?
C4 C3 C2 C1 -0.4(9) . . . . ?
C4 C3 C18 C23 -123.1(8) . . . . ?
C4 C3 C18 C19 52.8(11) . . . . ?
C4 C24 C29 C28 -179.0(7) . . . . ?
C4 C24 C25 C26 179.0(7) . . . . ?
C4 C5 C30 C31 -137.8(9) . . . . ?
C4 C5 C30 C35 44.8(14) . . . . ?
C29 C24 C4 Sm01 134.7(6) . . . . ?
C29 C24 C4 C3 -134.3(9) . . . . ?
C29 C24 C4 C5 43.4(13) . . . . ?
C29 C24 C25 C26 -0.3(11) . . . . ?
C29 C28 C27 C26 -0.9(12) . . . . ?
C23 C18 C19 C20 0.8(11) . . . . ?
C23 C22 C21 C20 1.4(12) . . . . ?
C5 C1 C6 C11 49.9(13) . . . . ?
C5 C1 C6 C7 -132.9(9) . . . . ?
C5 C30 C31 C32 -174.9(8) . . . . ?
C5 C30 C35 C34 175.8(8) . . . . ?
C25 C24 C4 Sm01 -44.4(9) . . . . ?
C25 C24 C4 C3 46.6(13) . . . . ?
C25 C24 C4 C5 -135.8(9) . . . . ?
C25 C24 C29 C28 0.2(11) . . . . ?
C11 C6 C7 C8 0.2(14) . . . . ?
C11 C10 C9 C8 3.4(16) . . . . ?
C30 C31 C32 C33 -1.8(13) . . . . ?
C30 C35 C34 C33 0.0(14) . . . . ?
C13 C12 C17 C16 1.6(10) . . . . ?
C13 C14 C15 C16 -1.2(12) . . . . ?
C17 C12 C13 C14 -3.5(10) . . . . ?
C17 C16 C15 C14 -0.6(12) . . . . ?
C6 C1 C5 Sm01 -110.0(8) . . . . ?
C6 C1 C5 C4 -177.3(8) . . . . ?
C6 C1 C5 C30 -2.6(14) . . . . ?
C6 C11 C10 C9 -1.8(16) . . . . ?
C6 C7 C8 C9 1.6(15) . . . . ?
C22 C21 C20 C19 -2.3(13) . . . . ?
C31 C30 C35 C34 -1.7(13) . . . . ?
C31 C32 C33 C34 0.1(14) . . . . ?
C19 C18 C23 C22 -1.8(10) . . . . ?
C28 C27 C26 C25 0.8(13) . . . . ?
C35 C30 C31 C32 2.6(13) . . . . ?
C35 C34 C33 C32 0.8(14) . . . . ?
C10 C11 C6 C1 177.2(8) . . . . ?
C10 C11 C6 C7 -0.1(14) . . . . ?
C10 C9 C8 C7 -3.4(16) . . . . ?
C37 C42 C41 C40 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C36 C37 C42 C41 -177.5(10) . . . . ?
C36 C37 C38 C39 177.3(11) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT020_3                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.274 Report
RESPONSE: the crystal suffers from disordered
;
_vrf_PLAT029_3                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.951 Why?  
RESPONSE: Data collection was performed using only phi scans with
MX2 Synchrotron, which led to relatively low data completeness.
;
_vrf_PLAT972_3                   
;
PROBLEM: Check Calcd Resid. Dens.  0.84A   From Sm01           -2.89 eA-3  
RESPONSE: These are the ripples (residual density) features that are
very closed to the heavy atom Sm.
;
_vrf_PLAT973_3                   
;
PROBLEM: Check Calcd Positive Resid. Density on      Sm01       2.11 eA-3  
RESPONSE: These are the ripples (residual density) features that are
very closed to the heavy atom Sm.
;
# start Validation Reply Form
_vrf_RINTA01_3                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: the crystal suffers from disordered
;
####################################################################### 
# 
# 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 2150008'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H74 I2 O4 Yb2, 4(C6 H6)'
_chemical_formula_sum            'C98 H98 I2 O4 Yb2'
_chemical_formula_weight         1939.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9588(2)
_cell_length_b                   12.29030(10)
_cell_length_c                   14.33660(10)
_cell_angle_alpha                88.2270(10)
_cell_angle_beta                 80.3900(10)
_cell_angle_gamma                82.4170(10)
_cell_volume                     2059.33(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23432
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      77.0740
_cell_measurement_theta_min      3.6330
_shelx_estimated_absorpt_T_max   0.424
_shelx_estimated_absorpt_T_min   0.231
_exptl_absorpt_coefficient_mu    10.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41407
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.032
_diffrn_reflns_theta_min         3.628
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7313
_reflns_number_total             7811
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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)'
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7811
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+2.9123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0868
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C42-C43
 1 with sigma of 0.02
3. Rigid bond restraints
 C38, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C42, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C41 \\sim C42: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C43 \\sim C38: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
5.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C33(H33A,H33B), C34(H34A,H34B), C31(H31A,H31B), C32(H32A,
 H32B), C37(H37A,H37B), C35(H35A,H35B), C36(H36A,H36B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C25(H25), C17(H17), C23(H23), C15(H15), C29(H29), C13(H13), C20(H20),
 C8(H8), C14(H14), C11(H11), C16(H16), C21(H21), C19(H19), C26(H26), C22(H22),
 C7(H7), C9(H9), C28(H28), C27(H27), C10(H10), C38(H38), C46(H46), C47(H47),
 C48(H48), C45(H45), C42(H42), C41(H41), C49(H49), C39(H39), C43(H43), C44(H44),
  C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Yb1 Yb 0.54090(2) 0.59527(2) 0.85061(2) 0.01670(7) Uani 1 1 d . . . . .
I1 I 0.41975(2) 0.64424(2) 1.05833(2) 0.02365(8) Uani 1 1 d . . . . .
O2 O 0.74110(19) 0.5468(2) 0.79213(18) 0.0223(5) Uani 1 1 d . . . . .
O1 O 0.6235(2) 0.7648(2) 0.86545(19) 0.0249(5) Uani 1 1 d . . . . .
C4 C 0.3815(3) 0.5323(3) 0.7496(2) 0.0164(6) Uani 1 1 d . . . . .
C3 C 0.3405(3) 0.6438(3) 0.7731(2) 0.0180(6) Uani 1 1 d . . . . .
C5 C 0.4865(3) 0.5301(3) 0.6841(2) 0.0164(6) Uani 1 1 d . . . . .
C2 C 0.4206(3) 0.7110(3) 0.7235(2) 0.0180(6) Uani 1 1 d . . . . .
C1 C 0.5096(3) 0.6397(3) 0.6699(2) 0.0175(6) Uani 1 1 d . . . . .
H1 H 0.574735 0.662250 0.630517 0.021 Uiso 1 1 calc R U . . .
C25 C 0.5627(3) 0.3281(3) 0.6723(3) 0.0217(7) Uani 1 1 d . . . . .
H25 H 0.522126 0.315473 0.733705 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2209(3) 0.6834(3) 0.8175(2) 0.0175(6) Uani 1 1 d . . . . .
C6 C 0.4109(3) 0.8313(3) 0.7252(3) 0.0208(7) Uani 1 1 d . . . . .
C17 C 0.1769(3) 0.6652(3) 0.9116(3) 0.0250(7) Uani 1 1 d . . . . .
H17 H 0.224805 0.626285 0.951389 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2682(3) 0.3889(3) 0.7083(3) 0.0222(7) Uani 1 1 d . . . . .
H23 H 0.285923 0.409456 0.643610 0.027 Uiso 1 1 calc R U . . .
C15 C -0.0073(3) 0.7590(3) 0.8916(3) 0.0259(8) Uani 1 1 d . . . . .
H15 H -0.084301 0.785383 0.916970 0.031 Uiso 1 1 calc R U . . .
C29 C 0.6171(3) 0.4495(3) 0.5429(2) 0.0212(7) Uani 1 1 d . . . . .
H29 H 0.613950 0.520854 0.515243 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3128(3) 0.4408(3) 0.7763(2) 0.0177(6) Uani 1 1 d . . . . .
C13 C 0.1477(3) 0.7396(3) 0.7604(3) 0.0224(7) Uani 1 1 d . . . . .
H13 H 0.175809 0.752756 0.695659 0.027 Uiso 1 1 calc R U . . .
C24 C 0.5557(3) 0.4345(3) 0.6341(2) 0.0176(6) Uani 1 1 d . . . . .
C20 C 0.2166(3) 0.3265(3) 0.8958(3) 0.0269(8) Uani 1 1 d . . . . .
H20 H 0.199750 0.304857 0.960294 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3536(3) 1.0056(3) 0.8056(3) 0.0287(8) Uani 1 1 d . . . . .
H8 H 0.318652 1.045429 0.860952 0.034 Uiso 1 1 calc R U . . .
C14 C 0.0338(3) 0.7766(3) 0.7975(3) 0.0270(8) Uani 1 1 d . . . . .
H14 H -0.015206 0.813820 0.757787 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4529(3) 0.8896(3) 0.6440(3) 0.0245(7) Uani 1 1 d . . . . .
H11 H 0.486062 0.850882 0.587675 0.029 Uiso 1 1 calc R U . . .
C16 C 0.0634(3) 0.7030(3) 0.9492(3) 0.0278(8) Uani 1 1 d . . . . .
H16 H 0.034934 0.690393 1.013989 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1721(3) 0.2765(3) 0.8279(3) 0.0251(7) Uani 1 1 d . . . . .
H21 H 0.123793 0.221296 0.845613 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2857(3) 0.4080(3) 0.8702(3) 0.0233(7) Uani 1 1 d . . . . .
H19 H 0.315292 0.442205 0.917686 0.028 Uiso 1 1 calc R U . . .
C26 C 0.6282(3) 0.2406(3) 0.6215(3) 0.0276(8) Uani 1 1 d . . . . .
H26 H 0.631999 0.168989 0.648551 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5932(3) 0.8481(3) 0.9390(3) 0.0290(8) Uani 1 1 d . . . . .
H30A H 0.608100 0.816659 1.000772 0.035 Uiso 1 1 calc R U . . .
H30B H 0.511279 0.878007 0.944993 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1981(3) 0.3072(3) 0.7339(3) 0.0263(8) Uani 1 1 d . . . . .
H22 H 0.168155 0.272583 0.686866 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3607(3) 0.8919(3) 0.8061(3) 0.0230(7) Uani 1 1 d . . . . .
H7 H 0.331127 0.854634 0.861995 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3972(3) 1.0618(3) 0.7247(3) 0.0345(9) Uani 1 1 d . . . . .
H9 H 0.392712 1.139520 0.724686 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6938(3) 0.8084(3) 0.7841(3) 0.0275(8) Uani 1 1 d . . . . .
H33A H 0.665095 0.794702 0.725148 0.033 Uiso 1 1 calc R U . . .
H33B H 0.774081 0.773638 0.778747 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6820(3) 0.3619(3) 0.4930(3) 0.0283(8) Uani 1 1 d . . . . .
H28 H 0.722846 0.373758 0.431600 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8200(3) 0.5421(4) 0.8596(3) 0.0286(8) Uani 1 1 d . . . . .
H34A H 0.787930 0.507310 0.919593 0.034 Uiso 1 1 calc R U . . .
H34B H 0.834862 0.616824 0.873254 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6677(4) 0.9368(3) 0.9077(3) 0.0341(9) Uani 1 1 d . . . . .
H31A H 0.741412 0.922067 0.931502 0.041 Uiso 1 1 calc R U . . .
H31B H 0.628826 1.009806 0.929836 0.041 Uiso 1 1 calc R U . . .
C32 C 0.6854(4) 0.9300(3) 0.8008(3) 0.0325(9) Uani 1 1 d . . . . .
H32A H 0.619883 0.970802 0.775209 0.039 Uiso 1 1 calc R U . . .
H32B H 0.756472 0.959324 0.771646 0.039 Uiso 1 1 calc R U . . .
C27 C 0.6880(3) 0.2569(3) 0.5318(3) 0.0309(8) Uani 1 1 d . . . . .
H27 H 0.732597 0.196974 0.497345 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4466(3) 1.0038(3) 0.6449(3) 0.0319(9) Uani 1 1 d . . . . .
H10 H 0.476888 1.041703 0.589658 0.038 Uiso 1 1 calc R U . . .
C37 C 0.8007(3) 0.5000(4) 0.7038(3) 0.0293(8) Uani 1 1 d . . . . .
H37A H 0.781239 0.546755 0.649819 0.035 Uiso 1 1 calc R U . . .
H37B H 0.780532 0.425662 0.695896 0.035 Uiso 1 1 calc R U . . .
C35 C 0.9287(3) 0.4745(4) 0.8140(3) 0.0355(9) Uani 1 1 d . . . . .
H35A H 0.927942 0.395741 0.830317 0.043 Uiso 1 1 calc R U . . .
H35B H 0.996612 0.499768 0.833353 0.043 Uiso 1 1 calc R U . . .
C38 C 0.0120(4) 1.1055(4) 0.6970(4) 0.0428(10) Uani 1 1 d . U . . .
H38 H 0.059073 1.099635 0.636553 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9269(3) 0.4950(5) 0.7098(3) 0.0424(11) Uani 1 1 d . . . . .
H36A H 0.973053 0.434411 0.671194 0.051 Uiso 1 1 calc R U . . .
H36B H 0.955975 0.565050 0.688693 0.051 Uiso 1 1 calc R U . . .
C46 C 0.2348(5) 0.2086(5) 0.4919(3) 0.0517(13) Uani 1 1 d . . . . .
H46 H 0.300470 0.230632 0.511398 0.062 Uiso 1 1 calc R U . . .
C47 C 0.2354(5) 0.1007(5) 0.4662(4) 0.0549(14) Uani 1 1 d . . . . .
H47 H 0.301121 0.048766 0.468565 0.066 Uiso 1 1 calc R U . . .
C48 C 0.1409(5) 0.0689(5) 0.4373(4) 0.0543(14) Uani 1 1 d . . . . .
H48 H 0.141886 -0.004947 0.419097 0.065 Uiso 1 1 calc R U . . .
C45 C 0.1400(6) 0.2832(5) 0.4891(4) 0.0568(14) Uani 1 1 d . . . . .
H45 H 0.139045 0.357167 0.506962 0.068 Uiso 1 1 calc R U . . .
C42 C -0.0293(7) 1.0599(5) 0.8627(5) 0.080(2) Uani 1 1 d D U . . .
H42 H -0.012200 1.021848 0.918285 0.096 Uiso 1 1 calc R U . . .
C41 C -0.1327(6) 1.1349(5) 0.8624(5) 0.0625(15) Uani 1 1 d . U . . .
H41 H -0.185008 1.147191 0.919856 0.075 Uiso 1 1 calc R U . . .
C49 C 0.0452(5) 0.1429(6) 0.4344(4) 0.0564(14) Uani 1 1 d . . . . .
H49 H -0.020280 0.120323 0.415019 0.068 Uiso 1 1 calc R U . . .
C39 C -0.0878(5) 1.1710(5) 0.7089(5) 0.0608(15) Uani 1 1 d . . . . .
H39 H -0.109472 1.209764 0.654996 0.073 Uiso 1 1 calc R U . . .
C43 C 0.0463(5) 1.0463(4) 0.7734(5) 0.0633(15) Uani 1 1 d D U . . .
H43 H 0.116553 0.998886 0.767185 0.076 Uiso 1 1 calc R U . . .
C44 C 0.0445(5) 0.2493(6) 0.4597(4) 0.0622(16) Uani 1 1 d . . . . .
H44 H -0.021599 0.300800 0.457254 0.075 Uiso 1 1 calc R U . . .
C40 C -0.1564(6) 1.1854(5) 0.7876(5) 0.0682(17) Uani 1 1 d . . . . .
H40 H -0.225450 1.234116 0.790302 0.082 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
Yb1 I1 3.1925(3) 2_667 ?
Yb1 I1 3.1258(3) . ?
Yb1 O2 2.403(2) . ?
Yb1 O1 2.450(2) . ?
Yb1 C4 2.776(3) . ?
Yb1 C3 2.793(3) . ?
Yb1 C5 2.746(3) . ?
Yb1 C2 2.754(3) . ?
Yb1 C1 2.708(3) . ?
O2 C34 1.455(4) . ?
O2 C37 1.441(5) . ?
O1 C30 1.460(5) . ?
O1 C33 1.452(5) . ?
C4 C3 1.424(5) . ?
C4 C5 1.434(4) . ?
C4 C18 1.483(4) . ?
C3 C2 1.431(5) . ?
C3 C12 1.490(4) . ?
C5 C1 1.413(5) . ?
C5 C24 1.475(5) . ?
C2 C1 1.419(5) . ?
C2 C6 1.469(5) . ?
C1 H1 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.400(5) . ?
C25 C26 1.392(5) . ?
C12 C17 1.387(5) . ?
C12 C13 1.399(5) . ?
C6 C11 1.403(5) . ?
C6 C7 1.401(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.397(5) . ?
C23 H23 0.9500 . ?
C23 C18 1.394(5) . ?
C23 C22 1.394(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.377(6) . ?
C15 C16 1.384(6) . ?
C29 H29 0.9500 . ?
C29 C24 1.408(5) . ?
C29 C28 1.384(5) . ?
C18 C19 1.392(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(6) . ?
C20 C19 1.385(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.390(5) . ?
C8 C9 1.392(6) . ?
C14 H14 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.395(5) . ?
C16 H16 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.383(6) . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.385(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.509(5) . ?
C22 H22 0.9500 . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.370(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.509(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.387(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.506(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.515(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C27 H27 0.9500 . ?
C10 H10 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.520(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.511(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.337(8) . ?
C38 C43 1.386(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C46 H46 0.9500 . ?
C46 C47 1.386(9) . ?
C46 C45 1.366(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.372(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(9) . ?
C45 H45 0.9500 . ?
C45 C44 1.398(9) . ?
C42 H42 0.9500 . ?
C42 C41 1.442(11) . ?
C42 C43 1.439(10) . ?
C41 H41 0.9500 . ?
C41 C40 1.276(10) . ?
C49 H49 0.9500 . ?
C49 C44 1.367(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.282(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C40 H40 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
I1 Yb1 I1 80.156(7) . 2_667 ?
O2 Yb1 I1 128.71(6) . . ?
O2 Yb1 I1 80.03(6) . 2_667 ?
O2 Yb1 O1 76.12(8) . . ?
O2 Yb1 C4 119.13(9) . . ?
O2 Yb1 C3 136.74(9) . . ?
O2 Yb1 C5 90.69(9) . . ?
O2 Yb1 C2 114.38(9) . . ?
O2 Yb1 C1 88.21(9) . . ?
O1 Yb1 I1 133.15(6) . 2_667 ?
O1 Yb1 I1 84.21(6) . . ?
O1 Yb1 C4 135.25(9) . . ?
O1 Yb1 C3 109.42(9) . . ?
O1 Yb1 C5 123.15(9) . . ?
O1 Yb1 C2 85.88(9) . . ?
O1 Yb1 C1 93.61(9) . . ?
C4 Yb1 I1 91.60(7) . 2_667 ?
C4 Yb1 I1 108.24(7) . . ?
C4 Yb1 C3 29.63(10) . . ?
C3 Yb1 I1 94.40(7) . . ?
C3 Yb1 I1 115.59(7) . 2_667 ?
C5 Yb1 I1 96.59(7) . 2_667 ?
C5 Yb1 I1 138.34(6) . . ?
C5 Yb1 C4 30.10(9) . . ?
C5 Yb1 C3 49.37(10) . . ?
C5 Yb1 C2 49.73(10) . . ?
C2 Yb1 I1 140.94(7) . 2_667 ?
C2 Yb1 I1 110.75(7) . . ?
C2 Yb1 C4 49.39(9) . . ?
C2 Yb1 C3 29.89(10) . . ?
C1 Yb1 I1 125.45(7) . 2_667 ?
C1 Yb1 I1 140.55(7) . . ?
C1 Yb1 C4 49.36(9) . . ?
C1 Yb1 C3 49.25(9) . . ?
C1 Yb1 C5 30.02(10) . . ?
C1 Yb1 C2 30.09(10) . . ?
Yb1 I1 Yb1 99.843(7) . 2_667 ?
C34 O2 Yb1 117.8(2) . . ?
C37 O2 Yb1 131.7(2) . . ?
C37 O2 C34 109.4(3) . . ?
C30 O1 Yb1 129.4(2) . . ?
C33 O1 Yb1 119.7(2) . . ?
C33 O1 C30 109.3(3) . . ?
C3 C4 Yb1 75.86(18) . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 C18 123.3(3) . . ?
C5 C4 Yb1 73.77(18) . . ?
C5 C4 C18 127.7(3) . . ?
C18 C4 Yb1 125.1(2) . . ?
C4 C3 Yb1 74.52(18) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 C12 124.2(3) . . ?
C2 C3 Yb1 73.54(18) . . ?
C2 C3 C12 125.5(3) . . ?
C12 C3 Yb1 131.4(2) . . ?
C4 C5 Yb1 76.14(18) . . ?
C4 C5 C24 128.0(3) . . ?
C1 C5 Yb1 73.51(19) . . ?
C1 C5 C4 107.2(3) . . ?
C1 C5 C24 124.7(3) . . ?
C24 C5 Yb1 119.3(2) . . ?
C3 C2 Yb1 76.57(19) . . ?
C3 C2 C6 126.6(3) . . ?
C1 C2 Yb1 73.14(19) . . ?
C1 C2 C3 107.2(3) . . ?
C1 C2 C6 126.2(3) . . ?
C6 C2 Yb1 117.5(2) . . ?
Yb1 C1 H1 113.6 . . ?
C5 C1 Yb1 76.47(19) . . ?
C5 C1 C2 109.5(3) . . ?
C5 C1 H1 125.2 . . ?
C2 C1 Yb1 76.76(19) . . ?
C2 C1 H1 125.2 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C17 C12 C3 123.8(3) . . ?
C17 C12 C13 118.0(3) . . ?
C13 C12 C3 118.2(3) . . ?
C11 C6 C2 120.1(3) . . ?
C7 C6 C2 122.3(3) . . ?
C7 C6 C11 117.7(3) . . ?
C12 C17 H17 119.3 . . ?
C12 C17 C16 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C23 H23 119.5 . . ?
C18 C23 C22 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C24 121.0(3) . . ?
C23 C18 C4 120.8(3) . . ?
C19 C18 C4 121.2(3) . . ?
C19 C18 C23 117.9(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C25 C24 C5 123.2(3) . . ?
C25 C24 C29 117.7(3) . . ?
C29 C24 C5 119.1(3) . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.2 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 H19 119.3 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.6 . . ?
O1 C30 H30A 110.6 . . ?
O1 C30 H30B 110.6 . . ?
O1 C30 C31 105.6(3) . . ?
H30A C30 H30B 108.7 . . ?
C31 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.3 . . ?
O1 C33 H33A 110.6 . . ?
O1 C33 H33B 110.6 . . ?
O1 C33 C32 105.8(3) . . ?
H33A C33 H33B 108.7 . . ?
C32 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
O2 C34 H34A 110.5 . . ?
O2 C34 H34B 110.5 . . ?
O2 C34 C35 106.2(3) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.5 . . ?
C35 C34 H34B 110.5 . . ?
C30 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
C30 C31 C32 102.9(3) . . ?
H31A C31 H31B 109.1 . . ?
C32 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
C33 C32 C31 102.8(3) . . ?
C33 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C26 C27 C28 119.2(4) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
O2 C37 H37A 110.7 . . ?
O2 C37 H37B 110.7 . . ?
O2 C37 C36 105.2(3) . . ?
H37A C37 H37B 108.8 . . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
C34 C35 H35A 111.2 . . ?
C34 C35 H35B 111.2 . . ?
C34 C35 C36 102.6(3) . . ?
H35A C35 H35B 109.2 . . ?
C36 C35 H35A 111.2 . . ?
C36 C35 H35B 111.2 . . ?
C39 C38 H38 120.3 . . ?
C39 C38 C43 119.5(6) . . ?
C43 C38 H38 120.3 . . ?
C37 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C35 C36 C37 102.5(3) . . ?
C35 C36 H36A 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(5) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(6) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.5(6) . . ?
C49 C48 H48 119.8 . . ?
C46 C45 H45 120.4 . . ?
C46 C45 C44 119.1(6) . . ?
C44 C45 H45 120.4 . . ?
C41 C42 H42 122.1 . . ?
C43 C42 H42 122.1 . . ?
C43 C42 C41 115.8(5) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 C42 122.2(6) . . ?
C40 C41 H41 118.9 . . ?
C48 C49 H49 120.2 . . ?
C44 C49 C48 119.6(5) . . ?
C44 C49 H49 120.2 . . ?
C38 C39 H39 117.6 . . ?
C40 C39 C38 124.9(7) . . ?
C40 C39 H39 117.6 . . ?
C38 C43 C42 117.0(6) . . ?
C38 C43 H43 121.5 . . ?
C42 C43 H43 121.5 . . ?
C45 C44 H44 119.7 . . ?
C49 C44 C45 120.7(6) . . ?
C49 C44 H44 119.7 . . ?
C41 C40 C39 120.6(8) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?

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
Yb1 O2 C34 C35 161.0(2) . . . . ?
Yb1 O2 C37 C36 177.3(3) . . . . ?
Yb1 O1 C30 C31 -176.6(2) . . . . ?
Yb1 O1 C33 C32 154.8(2) . . . . ?
Yb1 C4 C3 C2 66.5(2) . . . . ?
Yb1 C4 C3 C12 -129.9(3) . . . . ?
Yb1 C4 C5 C1 -67.5(2) . . . . ?
Yb1 C4 C5 C24 116.5(3) . . . . ?
Yb1 C4 C18 C23 -156.1(2) . . . . ?
Yb1 C4 C18 C19 27.3(4) . . . . ?
Yb1 C3 C2 C1 67.3(2) . . . . ?
Yb1 C3 C2 C6 -114.5(3) . . . . ?
Yb1 C3 C12 C17 -25.7(5) . . . . ?
Yb1 C3 C12 C13 156.0(3) . . . . ?
Yb1 C5 C1 C2 -70.4(2) . . . . ?
Yb1 C5 C24 C25 63.6(4) . . . . ?
Yb1 C5 C24 C29 -117.3(3) . . . . ?
Yb1 C2 C1 C5 70.2(2) . . . . ?
Yb1 C2 C6 C11 120.7(3) . . . . ?
Yb1 C2 C6 C7 -59.2(4) . . . . ?
O2 C34 C35 C36 28.5(4) . . . . ?
O2 C37 C36 C35 32.7(5) . . . . ?
O1 C30 C31 C32 29.9(4) . . . . ?
O1 C33 C32 C31 30.3(4) . . . . ?
C4 C3 C2 Yb1 -67.1(2) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C4 C3 C2 C6 178.4(3) . . . . ?
C4 C3 C12 C17 74.0(5) . . . . ?
C4 C3 C12 C13 -104.3(4) . . . . ?
C4 C5 C1 Yb1 69.3(2) . . . . ?
C4 C5 C1 C2 -1.1(4) . . . . ?
C4 C5 C24 C25 -31.5(5) . . . . ?
C4 C5 C24 C29 147.6(3) . . . . ?
C4 C18 C19 C20 176.6(3) . . . . ?
C3 C4 C5 Yb1 68.7(2) . . . . ?
C3 C4 C5 C1 1.2(4) . . . . ?
C3 C4 C5 C24 -174.8(3) . . . . ?
C3 C4 C18 C23 107.9(4) . . . . ?
C3 C4 C18 C19 -68.7(5) . . . . ?
C3 C2 C1 Yb1 -69.7(2) . . . . ?
C3 C2 C1 C5 0.6(4) . . . . ?
C3 C2 C6 C11 -145.8(4) . . . . ?
C3 C2 C6 C7 34.3(5) . . . . ?
C3 C12 C17 C16 -179.2(3) . . . . ?
C3 C12 C13 C14 178.6(3) . . . . ?
C5 C4 C3 Yb1 -67.3(2) . . . . ?
C5 C4 C3 C2 -0.9(4) . . . . ?
C5 C4 C3 C12 162.8(3) . . . . ?
C5 C4 C18 C23 -59.7(5) . . . . ?
C5 C4 C18 C19 123.7(4) . . . . ?
C2 C3 C12 C17 -125.2(4) . . . . ?
C2 C3 C12 C13 56.5(5) . . . . ?
C2 C6 C11 C10 -178.6(3) . . . . ?
C2 C6 C7 C8 179.5(3) . . . . ?
C1 C5 C24 C25 153.1(3) . . . . ?
C1 C5 C24 C29 -27.7(5) . . . . ?
C1 C2 C6 C11 32.1(5) . . . . ?
C1 C2 C6 C7 -147.8(3) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C12 C3 C2 Yb1 129.5(3) . . . . ?
C12 C3 C2 C1 -163.2(3) . . . . ?
C12 C3 C2 C6 15.0(6) . . . . ?
C12 C17 C16 C15 0.5(6) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C6 C2 C1 Yb1 112.1(3) . . . . ?
C6 C2 C1 C5 -177.6(3) . . . . ?
C6 C11 C10 C9 -1.3(6) . . . . ?
C17 C12 C13 C14 0.2(5) . . . . ?
C23 C18 C19 C20 -0.1(5) . . . . ?
C29 C28 C27 C26 -0.1(6) . . . . ?
C18 C4 C3 Yb1 122.9(3) . . . . ?
C18 C4 C3 C2 -170.6(3) . . . . ?
C18 C4 C3 C12 -6.9(5) . . . . ?
C18 C4 C5 Yb1 -122.1(3) . . . . ?
C18 C4 C5 C1 170.3(3) . . . . ?
C18 C4 C5 C24 -5.7(6) . . . . ?
C18 C23 C22 C21 -0.1(5) . . . . ?
C13 C12 C17 C16 -0.9(5) . . . . ?
C24 C5 C1 Yb1 -114.5(3) . . . . ?
C24 C5 C1 C2 175.1(3) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C24 C29 C28 C27 0.0(6) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C11 C6 C7 C8 -0.4(5) . . . . ?
C16 C15 C14 C13 -1.2(6) . . . . ?
C21 C20 C19 C18 -0.6(6) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C26 C25 C24 C5 179.2(3) . . . . ?
C26 C25 C24 C29 0.0(5) . . . . ?
C30 O1 C33 C32 -12.0(4) . . . . ?
C30 C31 C32 C33 -36.6(4) . . . . ?
C22 C23 C18 C4 -176.2(3) . . . . ?
C22 C23 C18 C19 0.5(5) . . . . ?
C7 C6 C11 C10 1.3(5) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C9 C8 C7 C6 -0.5(6) . . . . ?
C33 O1 C30 C31 -11.5(4) . . . . ?
C28 C29 C24 C5 -179.2(3) . . . . ?
C28 C29 C24 C25 0.0(5) . . . . ?
C34 O2 C37 C36 -15.5(4) . . . . ?
C34 C35 C36 C37 -37.0(5) . . . . ?
C37 O2 C34 C35 -8.2(4) . . . . ?
C38 C39 C40 C41 -0.7(9) . . . . ?
C46 C47 C48 C49 -0.6(8) . . . . ?
C46 C45 C44 C49 0.4(8) . . . . ?
C47 C46 C45 C44 -0.3(8) . . . . ?
C47 C48 C49 C44 0.7(8) . . . . ?
C48 C49 C44 C45 -0.5(8) . . . . ?
C45 C46 C47 C48 0.5(8) . . . . ?
C42 C41 C40 C39 -0.1(9) . . . . ?
C41 C42 C43 C38 -0.4(7) . . . . ?
C39 C38 C43 C42 -0.3(7) . . . . ?
C43 C38 C39 C40 0.9(8) . . . . ?
C43 C42 C41 C40 0.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_merge
_database_code_depnum_ccdc_archive 'CCDC 2150007'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H35 P'
_chemical_formula_sum            'C47 H35 P'
_chemical_formula_weight         630.72
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1150(18)
_cell_length_b                   10.483(2)
_cell_length_c                   19.585(4)
_cell_angle_alpha                96.14(3)
_cell_angle_beta                 90.06(3)
_cell_angle_gamma                115.02(3)
_cell_volume                     1683.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49067
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.047
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_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_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5945
_reflns_number_total             6286
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.039
_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)+(0.0779P)²+0.4191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C29(H29), C13(H13), C23(H23), C25(H25), C47(H47), C35(H35), C17(H17),
 C31(H31), C19(H19), C22(H22), C11(H11), C37(H37), C10(H10), C32(H32), C9(H9),
 C8(H8), C28(H28), C16(H16), C43(H43), C26(H26), C20(H20), C41(H41), C14(H14),
 C34(H34), C38(H38), C33(H33), C21(H21), C15(H15), C39(H39), C27(H27), C46(H46),
  C40(H40), C45(H45), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P1 P 0.57574(4) 0.58136(3) 0.16832(2) 0.02919(12) Uani 1 1 d . . . . .
C4 C 0.80592(15) 0.59050(13) 0.32079(7) 0.0283(3) Uani 1 1 d . . . . .
C3 C 0.73842(15) 0.43817(13) 0.29672(6) 0.0285(3) Uani 1 1 d . . . . .
C30 C 0.91997(15) 0.81968(13) 0.26669(7) 0.0295(3) Uani 1 1 d . . . . .
C24 C 0.84463(15) 0.65280(13) 0.39364(6) 0.0287(3) Uani 1 1 d . . . . .
C5 C 0.82958(15) 0.66452(13) 0.26583(6) 0.0283(3) Uani 1 1 d . . . . .
C6 C 0.89843(15) 0.59778(13) 0.14779(6) 0.0287(3) Uani 1 1 d . . . . .
C18 C 0.69808(15) 0.32455(13) 0.34205(6) 0.0293(3) Uani 1 1 d . . . . .
C12 C 0.65179(15) 0.27924(13) 0.18337(6) 0.0290(3) Uani 1 1 d . . . . .
C2 C 0.71882(15) 0.41850(13) 0.22692(6) 0.0280(3) Uani 1 1 d . . . . .
C1 C 0.76656(15) 0.56142(13) 0.20053(6) 0.0279(3) Uani 1 1 d . . . . .
C42 C 0.47442(15) 0.59192(14) 0.24830(7) 0.0321(3) Uani 1 1 d . . . . .
C36 C 0.44035(16) 0.41239(14) 0.11945(7) 0.0310(3) Uani 1 1 d . . . . .
C7 C 0.88875(16) 0.64679(14) 0.08575(7) 0.0330(3) Uani 1 1 d . . . . .
H7 H 0.794637 0.658373 0.073466 0.040 Uiso 1 1 calc R U . . .
C29 C 0.78832(16) 0.75198(14) 0.42049(7) 0.0329(3) Uani 1 1 d . . . . .
H29 H 0.718780 0.774439 0.392870 0.039 Uiso 1 1 calc R U . . .
C13 C 0.73389(17) 0.24886(14) 0.12822(7) 0.0331(3) Uani 1 1 d . . . . .
H13 H 0.835472 0.319127 0.117326 0.040 Uiso 1 1 calc R U . . .
C23 C 0.60673(16) 0.32027(14) 0.40001(7) 0.0327(3) Uani 1 1 d . . . . .
H23 H 0.573002 0.393601 0.412074 0.039 Uiso 1 1 calc R U . . .
C25 C 0.94243(16) 0.61840(14) 0.43580(7) 0.0324(3) Uani 1 1 d . . . . .
H25 H 0.978316 0.548754 0.418666 0.039 Uiso 1 1 calc R U . . .
C47 C 0.41394(16) 0.48727(15) 0.29256(7) 0.0349(3) Uani 1 1 d . . . . .
H47 H 0.421896 0.400009 0.281535 0.042 Uiso 1 1 calc R U . . .
C35 C 0.87250(16) 0.89762(14) 0.22513(7) 0.0332(3) Uani 1 1 d . . . . .
H35 H 0.781779 0.849741 0.193425 0.040 Uiso 1 1 calc R U . . .
C17 C 0.50306(16) 0.17252(14) 0.19804(7) 0.0341(3) Uani 1 1 d . . . . .
H17 H 0.446394 0.190420 0.235814 0.041 Uiso 1 1 calc R U . . .
C31 C 1.06016(16) 0.89329(14) 0.30988(7) 0.0330(3) Uani 1 1 d . . . . .
H31 H 1.097705 0.842323 0.337124 0.040 Uiso 1 1 calc R U . . .
C19 C 0.74898(16) 0.21662(14) 0.32670(7) 0.0324(3) Uani 1 1 d . . . . .
H19 H 0.814017 0.219548 0.288500 0.039 Uiso 1 1 calc R U . . .
C22 C 0.56533(17) 0.20936(15) 0.43985(7) 0.0375(3) Uani 1 1 d . . . . .
H22 H 0.503479 0.207413 0.479063 0.045 Uiso 1 1 calc R U . . .
C11 C 1.04140(16) 0.58761(14) 0.16562(7) 0.0333(3) Uani 1 1 d . . . . .
H11 H 1.052268 0.557419 0.208623 0.040 Uiso 1 1 calc R U . . .
C37 C 0.49292(17) 0.37222(15) 0.05697(7) 0.0353(3) Uani 1 1 d . . . . .
H37 H 0.600204 0.426639 0.044284 0.042 Uiso 1 1 calc R U . . .
C10 C 1.16729(16) 0.62099(15) 0.12140(7) 0.0360(3) Uani 1 1 d . . . . .
H10 H 1.263555 0.613445 0.134288 0.043 Uiso 1 1 calc R U . . .
C32 C 1.14473(17) 1.03934(15) 0.31337(7) 0.0382(3) Uani 1 1 d . . . . .
H32 H 1.239700 1.087615 0.342748 0.046 Uiso 1 1 calc R U . . .
C9 C 1.15388(16) 0.66543(15) 0.05831(7) 0.0350(3) Uani 1 1 d . . . . .
H9 H 1.239160 0.685933 0.027477 0.042 Uiso 1 1 calc R U . . .
C8 C 1.01536(17) 0.67936(15) 0.04106(7) 0.0371(3) Uani 1 1 d . . . . .
H8 H 1.005899 0.711396 -0.001598 0.045 Uiso 1 1 calc R U . . .
C28 C 0.83380(17) 0.81779(15) 0.48746(7) 0.0373(3) Uani 1 1 d . . . . .
H28 H 0.795977 0.885704 0.505295 0.045 Uiso 1 1 calc R U . . .
C16 C 0.43683(18) 0.04176(15) 0.15882(8) 0.0399(3) Uani 1 1 d . . . . .
H16 H 0.334991 -0.028786 0.169257 0.048 Uiso 1 1 calc R U . . .
C43 C 0.45909(16) 0.71856(16) 0.26551(8) 0.0383(3) Uani 1 1 d . . . . .
H43 H 0.498143 0.790554 0.235783 0.046 Uiso 1 1 calc R U . . .
C26 C 0.98800(17) 0.68472(15) 0.50252(7) 0.0366(3) Uani 1 1 d . . . . .
H26 H 1.056224 0.661522 0.530526 0.044 Uiso 1 1 calc R U . . .
C20 C 0.70605(18) 0.10551(15) 0.36632(7) 0.0367(3) Uani 1 1 d . . . . .
H20 H 0.740045 0.032200 0.354710 0.044 Uiso 1 1 calc R U . . .
C41 C 0.28036(17) 0.33250(15) 0.13532(7) 0.0367(3) Uani 1 1 d . . . . .
H41 H 0.240546 0.359242 0.176609 0.044 Uiso 1 1 calc R U . . .
C14 C 0.66803(18) 0.11676(15) 0.08926(7) 0.0387(3) Uani 1 1 d . . . . .
H14 H 0.725329 0.097040 0.052200 0.046 Uiso 1 1 calc R U . . .
C34 C 0.95646(18) 1.04419(14) 0.22967(7) 0.0370(3) Uani 1 1 d . . . . .
H34 H 0.920950 1.095867 0.202010 0.044 Uiso 1 1 calc R U . . .
C38 C 0.39091(18) 0.25451(16) 0.01352(8) 0.0404(3) Uani 1 1 d . . . . .
H38 H 0.428875 0.228688 -0.028503 0.048 Uiso 1 1 calc R U . . .
C33 C 1.09092(18) 1.11509(15) 0.27406(8) 0.0400(3) Uani 1 1 d . . . . .
H33 H 1.146561 1.215495 0.277713 0.048 Uiso 1 1 calc R U . . .
C21 C 0.61342(18) 0.10132(15) 0.42294(7) 0.0398(3) Uani 1 1 d . . . . .
H21 H 0.583113 0.024890 0.449979 0.048 Uiso 1 1 calc R U . . .
C15 C 0.51967(19) 0.01382(15) 0.10407(8) 0.0420(3) Uani 1 1 d . . . . .
H15 H 0.474490 -0.075853 0.076846 0.050 Uiso 1 1 calc R U . . .
C39 C 0.23391(19) 0.17416(16) 0.03088(8) 0.0413(3) Uani 1 1 d . . . . .
H39 H 0.164723 0.092170 0.001500 0.050 Uiso 1 1 calc R U . . .
C27 C 0.93412(18) 0.78482(16) 0.52840(7) 0.0388(3) Uani 1 1 d . . . . .
H27 H 0.965810 0.830668 0.574004 0.047 Uiso 1 1 calc R U . . .
C46 C 0.34212(17) 0.50938(18) 0.35266(8) 0.0425(3) Uani 1 1 d . . . . .
H46 H 0.301646 0.437444 0.382379 0.051 Uiso 1 1 calc R U . . .
C40 C 0.17878(18) 0.21457(16) 0.09156(8) 0.0422(3) Uani 1 1 d . . . . .
H40 H 0.070429 0.161053 0.103308 0.051 Uiso 1 1 calc R U . . .
C45 C 0.32961(18) 0.63614(19) 0.36918(8) 0.0491(4) Uani 1 1 d . . . . .
H45 H 0.281403 0.651424 0.410381 0.059 Uiso 1 1 calc R U . . .
C44 C 0.38737(18) 0.74040(18) 0.32562(9) 0.0469(4) Uani 1 1 d . . . . .
H44 H 0.378059 0.827042 0.336756 0.056 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
P1 C1 1.9495(14) . ?
P1 C42 1.8361(15) . ?
P1 C36 1.8337(16) . ?
C4 C3 1.4690(18) . ?
C4 C24 1.4804(18) . ?
C4 C5 1.3582(18) . ?
C3 C18 1.4826(18) . ?
C3 C2 1.3608(18) . ?
C30 C5 1.4782(18) . ?
C30 C35 1.3992(19) . ?
C30 C31 1.403(2) . ?
C24 C29 1.3986(19) . ?
C24 C25 1.3931(19) . ?
C5 C1 1.5203(18) . ?
C6 C1 1.5350(18) . ?
C6 C7 1.3857(19) . ?
C6 C11 1.3986(19) . ?
C18 C23 1.4019(19) . ?
C18 C19 1.3991(19) . ?
C12 C2 1.4866(18) . ?
C12 C13 1.3992(19) . ?
C12 C17 1.400(2) . ?
C2 C1 1.5217(18) . ?
C42 C47 1.397(2) . ?
C42 C43 1.399(2) . ?
C36 C37 1.4021(19) . ?
C36 C41 1.396(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(2) . ?
C47 H47 0.9500 . ?
C47 C46 1.393(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.389(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.381(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.377(2) . ?
C8 H8 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.378(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(2) . ?
C33 H33 0.9500 . ?
C21 H21 0.9500 . ?
C15 H15 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.385(2) . ?
C27 H27 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.386(2) . ?
C40 H40 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.383(3) . ?
C44 H44 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
C42 P1 C1 102.57(6) . . ?
C36 P1 C1 107.67(6) . . ?
C36 P1 C42 105.16(7) . . ?
C3 C4 C24 124.97(12) . . ?
C5 C4 C3 109.39(11) . . ?
C5 C4 C24 125.63(12) . . ?
C4 C3 C18 124.82(11) . . ?
C2 C3 C4 109.41(12) . . ?
C2 C3 C18 125.77(12) . . ?
C35 C30 C5 122.54(12) . . ?
C35 C30 C31 117.83(12) . . ?
C31 C30 C5 119.62(12) . . ?
C29 C24 C4 120.15(12) . . ?
C25 C24 C4 120.95(12) . . ?
C25 C24 C29 118.85(12) . . ?
C4 C5 C30 126.34(12) . . ?
C4 C5 C1 109.29(11) . . ?
C30 C5 C1 123.97(11) . . ?
C7 C6 C1 124.53(12) . . ?
C7 C6 C11 118.09(12) . . ?
C11 C6 C1 117.29(11) . . ?
C23 C18 C3 121.66(12) . . ?
C19 C18 C3 119.98(12) . . ?
C19 C18 C23 118.35(12) . . ?
C13 C12 C2 122.28(12) . . ?
C13 C12 C17 117.96(12) . . ?
C17 C12 C2 119.75(12) . . ?
C3 C2 C12 125.65(12) . . ?
C3 C2 C1 109.15(11) . . ?
C12 C2 C1 125.10(11) . . ?
C5 C1 P1 105.43(9) . . ?
C5 C1 C6 109.90(10) . . ?
C5 C1 C2 102.49(10) . . ?
C6 C1 P1 112.34(9) . . ?
C2 C1 P1 110.89(9) . . ?
C2 C1 C6 114.91(11) . . ?
C47 C42 P1 126.29(11) . . ?
C47 C42 C43 118.27(13) . . ?
C43 C42 P1 115.43(11) . . ?
C37 C36 P1 117.55(11) . . ?
C41 C36 P1 123.92(11) . . ?
C41 C36 C37 117.84(13) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.90(13) . . ?
C8 C7 H7 119.5 . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.19(13) . . ?
C28 C29 H29 119.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.52(13) . . ?
C14 C13 H13 119.7 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.30(13) . . ?
C22 C23 H23 119.9 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.73(13) . . ?
C26 C25 H25 119.6 . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.76(14) . . ?
C46 C47 H47 119.6 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.79(13) . . ?
C34 C35 H35 119.6 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.47(13) . . ?
C16 C17 H17 119.3 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.95(13) . . ?
C32 C31 H31 119.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.06(13) . . ?
C20 C19 H19 119.5 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.61(13) . . ?
C21 C22 H22 119.7 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.83(13) . . ?
C10 C11 H11 119.6 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.01(14) . . ?
C38 C37 H37 119.5 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.49(13) . . ?
C9 C10 H10 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.11(14) . . ?
C33 C32 H32 119.9 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.12(13) . . ?
C8 C9 H9 120.4 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.51(13) . . ?
C9 C8 H8 119.7 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.35(13) . . ?
C27 C28 H28 119.8 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.74(14) . . ?
C15 C16 H16 120.1 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.83(15) . . ?
C44 C43 H43 119.6 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.09(13) . . ?
C27 C26 H26 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.01(13) . . ?
C21 C20 H20 120.0 . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.83(14) . . ?
C40 C41 H41 119.6 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.44(14) . . ?
C15 C14 H14 119.8 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.42(14) . . ?
C33 C34 H34 119.8 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.42(14) . . ?
C39 C38 H38 119.8 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.77(13) . . ?
C34 C33 H33 120.1 . . ?
C22 C21 C20 119.64(13) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.86(13) . . ?
C14 C15 H15 120.1 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.28(14) . . ?
C40 C39 H39 120.4 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.76(13) . . ?
C26 C27 H27 120.1 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.10(15) . . ?
C45 C46 H46 120.0 . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.58(14) . . ?
C39 C40 H40 119.7 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 119.94(14) . . ?
C44 C45 H45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.09(15) . . ?
C45 C44 H44 120.0 . . ?

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
P1 C42 C47 C46 178.71(10) . . . . ?
P1 C42 C43 C44 -178.72(11) . . . . ?
P1 C36 C37 C38 -172.81(11) . . . . ?
P1 C36 C41 C40 172.22(11) . . . . ?
C4 C3 C18 C23 48.67(18) . . . . ?
C4 C3 C18 C19 -132.49(13) . . . . ?
C4 C3 C2 C12 -179.22(11) . . . . ?
C4 C3 C2 C1 -2.74(14) . . . . ?
C4 C24 C29 C28 -175.56(12) . . . . ?
C4 C24 C25 C26 175.29(12) . . . . ?
C4 C5 C1 P1 110.91(10) . . . . ?
C4 C5 C1 C6 -127.81(11) . . . . ?
C4 C5 C1 C2 -5.20(13) . . . . ?
C3 C4 C24 C29 -129.95(14) . . . . ?
C3 C4 C24 C25 52.60(18) . . . . ?
C3 C4 C5 C30 -169.06(12) . . . . ?
C3 C4 C5 C1 3.86(14) . . . . ?
C3 C18 C23 C22 177.37(12) . . . . ?
C3 C18 C19 C20 -176.80(12) . . . . ?
C3 C2 C1 P1 -107.35(11) . . . . ?
C3 C2 C1 C5 4.75(13) . . . . ?
C3 C2 C1 C6 123.91(12) . . . . ?
C30 C5 C1 P1 -75.97(13) . . . . ?
C30 C5 C1 C6 45.31(15) . . . . ?
C30 C5 C1 C2 167.92(11) . . . . ?
C30 C35 C34 C33 1.7(2) . . . . ?
C30 C31 C32 C33 0.2(2) . . . . ?
C24 C4 C3 C18 0.5(2) . . . . ?
C24 C4 C3 C2 -179.65(11) . . . . ?
C24 C4 C5 C30 9.9(2) . . . . ?
C24 C4 C5 C1 -177.21(11) . . . . ?
C24 C29 C28 C27 -0.6(2) . . . . ?
C24 C25 C26 C27 1.1(2) . . . . ?
C5 C4 C3 C18 179.43(11) . . . . ?
C5 C4 C3 C2 -0.71(15) . . . . ?
C5 C4 C24 C29 51.29(18) . . . . ?
C5 C4 C24 C25 -126.16(14) . . . . ?
C5 C30 C35 C34 177.08(12) . . . . ?
C5 C30 C31 C32 -178.02(12) . . . . ?
C6 C7 C8 C9 -1.0(2) . . . . ?
C6 C11 C10 C9 0.0(2) . . . . ?
C18 C3 C2 C12 0.6(2) . . . . ?
C18 C3 C2 C1 177.11(11) . . . . ?
C18 C23 C22 C21 -0.1(2) . . . . ?
C18 C19 C20 C21 -1.1(2) . . . . ?
C12 C2 C1 P1 69.15(14) . . . . ?
C12 C2 C1 C5 -178.74(11) . . . . ?
C12 C2 C1 C6 -59.59(16) . . . . ?
C12 C13 C14 C15 0.6(2) . . . . ?
C12 C17 C16 C15 0.9(2) . . . . ?
C2 C3 C18 C23 -131.16(14) . . . . ?
C2 C3 C18 C19 47.67(19) . . . . ?
C2 C12 C13 C14 179.22(12) . . . . ?
C2 C12 C17 C16 -179.98(13) . . . . ?
C1 P1 C42 C47 -61.62(13) . . . . ?
C1 P1 C42 C43 117.90(11) . . . . ?
C1 P1 C36 C37 -67.38(12) . . . . ?
C1 P1 C36 C41 122.42(12) . . . . ?
C1 C6 C7 C8 179.07(12) . . . . ?
C1 C6 C11 C10 -178.86(12) . . . . ?
C42 P1 C36 C37 -176.22(10) . . . . ?
C42 P1 C36 C41 13.58(13) . . . . ?
C42 C47 C46 C45 0.1(2) . . . . ?
C42 C43 C44 C45 -0.2(2) . . . . ?
C36 P1 C42 C47 50.88(13) . . . . ?
C36 P1 C42 C43 -129.61(10) . . . . ?
C36 C37 C38 C39 0.3(2) . . . . ?
C36 C41 C40 C39 -0.4(2) . . . . ?
C7 C6 C1 P1 3.33(16) . . . . ?
C7 C6 C1 C5 -113.72(14) . . . . ?
C7 C6 C1 C2 131.35(13) . . . . ?
C7 C6 C11 C10 -2.2(2) . . . . ?
C29 C24 C25 C26 -2.19(19) . . . . ?
C29 C28 C27 C26 -0.6(2) . . . . ?
C13 C12 C2 C3 -127.03(15) . . . . ?
C13 C12 C2 C1 57.04(18) . . . . ?
C13 C12 C17 C16 -1.2(2) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C23 C18 C19 C20 2.07(19) . . . . ?
C23 C22 C21 C20 1.1(2) . . . . ?
C25 C24 C29 C28 1.94(19) . . . . ?
C25 C26 C27 C28 0.4(2) . . . . ?
C47 C42 C43 C44 0.83(19) . . . . ?
C47 C46 C45 C44 0.5(2) . . . . ?
C35 C30 C5 C4 -143.68(14) . . . . ?
C35 C30 C5 C1 44.39(18) . . . . ?
C35 C30 C31 C32 2.74(19) . . . . ?
C35 C34 C33 C32 1.4(2) . . . . ?
C17 C12 C2 C3 51.71(18) . . . . ?
C17 C12 C2 C1 -124.22(14) . . . . ?
C17 C12 C13 C14 0.45(19) . . . . ?
C17 C16 C15 C14 0.2(2) . . . . ?
C31 C30 C5 C4 37.12(19) . . . . ?
C31 C30 C5 C1 -134.81(13) . . . . ?
C31 C30 C35 C34 -3.71(19) . . . . ?
C31 C32 C33 C34 -2.3(2) . . . . ?
C19 C18 C23 C22 -1.49(19) . . . . ?
C19 C20 C21 C22 -0.5(2) . . . . ?
C11 C6 C1 P1 179.78(9) . . . . ?
C11 C6 C1 C5 62.73(15) . . . . ?
C11 C6 C1 C2 -52.20(16) . . . . ?
C11 C6 C7 C8 2.6(2) . . . . ?
C11 C10 C9 C8 1.7(2) . . . . ?
C37 C36 C41 C40 2.0(2) . . . . ?
C37 C38 C39 C40 1.4(2) . . . . ?
C10 C9 C8 C7 -1.2(2) . . . . ?
C43 C42 C47 C46 -0.79(19) . . . . ?
C41 C36 C37 C38 -2.0(2) . . . . ?
C38 C39 C40 C41 -1.3(2) . . . . ?
C46 C45 C44 C43 -0.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2150011'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C35 H25 Yb0.5), 9(C3 H3)'
_chemical_formula_sum            'C97 H77 Yb'
_chemical_formula_weight         1415.62
_chemical_melting_point          ?
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.870(3)
_cell_length_b                   13.490(3)
_cell_length_c                   21.010(4)
_cell_angle_alpha                83.15(3)
_cell_angle_beta                 87.83(3)
_cell_angle_gamma                79.75(3)
_cell_volume                     3563.4(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12701
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'not measured'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61483
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         0.976
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.972
_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_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11310
_reflns_number_total             12701
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.754
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         12701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+2.5079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C66(H66), C35(H35), C13(H13), C42(H42), C7(H7), C17(H17), C31(H31),
 C25(H25), C63(H63), C64(H64), C19(H19), C60(H60), C29(H29), C14(H14), C70(H70),
  C26(H26), C22(H22), C11(H11), C21(H21), C52(H52), C58(H58), C61(H61),
 C15(H15), C69(H69), C20(H20), C34(H34), C48(H48), C46(H46), C56(H56), C57(H57),
  C62(H62), C28(H28), C54(H54), C27(H27), C33(H33), C51(H51), C9(H9), C49(H49),
 C32(H32), C96(H96), C67(H67), C8(H8), C50(H50), C16(H16), C95(H95), C45(H45),
 C55(H55), C43(H43), C97(H97), C10(H10), C44(H44), C68(H68), C79(H79), C78(H78),
  C77(H77), C82(H82), C81(H81), C80(H80), C73(H73), C75(H75), C74(H74),
 C72(H72), C85(H85), C76(H76), C71(H71), C84(H84), C83(H83), C88(H88), C93(H93),
  C86(H86), C90(H90), C87(H87), C89(H89), C94(H94), C92(H92), C91(H91)
2.b Fitted hexagon refined as free rotating group:
 C79(C78,C77,C82,C81,C80)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Yb1 Yb 0.000000 0.500000 0.500000 0.04614(7) Uani 1 2 d S . P . .
Yb2 Yb 0.500000 0.500000 0.000000 0.05613(7) Uani 1 2 d S . P . .
C12 C 0.08096(18) 0.57119(17) 0.34157(11) 0.0291(5) Uani 1 1 d . . . . .
C23 C 0.25010(18) 0.57516(18) 0.44549(11) 0.0278(5) Uani 1 1 d . . . . .
C30 C 0.11827(17) 0.23508(17) 0.48784(11) 0.0282(5) Uani 1 1 d . . . . .
C6 C 0.00235(18) 0.35878(17) 0.36583(12) 0.0305(5) Uani 1 1 d . . . . .
C2 C 0.11668(18) 0.48819(18) 0.39267(12) 0.0296(5) Uani 1 1 d . . . . .
C59 C 0.44832(18) 0.27151(19) 0.09621(11) 0.0319(5) Uani 1 1 d . . . . .
C39 C 0.46289(18) 0.37650(19) 0.10328(11) 0.0315(5) Uani 1 1 d . . . . .
C3 C 0.18932(17) 0.49178(17) 0.44149(11) 0.0277(5) Uani 1 1 d . . . . .
C38 C 0.38252(18) 0.46349(19) 0.10607(11) 0.0308(5) Uani 1 1 d . . . . .
C1 C 0.07986(18) 0.39371(18) 0.40495(12) 0.0299(5) Uani 1 1 d . . . . .
C18 C 0.20017(19) 0.67542(18) 0.44616(12) 0.0324(5) Uani 1 1 d . . . . .
H18 H 0.125434 0.691753 0.443509 0.039 Uiso 1 1 calc R U . . .
C65 C 0.66817(18) 0.34055(19) 0.11282(12) 0.0322(5) Uani 1 1 d . . . . .
C47 C 0.38135(18) 0.65097(19) 0.12696(12) 0.0333(5) Uani 1 1 d . . . . .
C66 C 0.6879(2) 0.2490(2) 0.15233(12) 0.0376(6) Uani 1 1 d . . . . .
H66 H 0.632587 0.227627 0.178753 0.045 Uiso 1 1 calc R U . . .
C35 C 0.13435(18) 0.15735(18) 0.44799(13) 0.0322(5) Uani 1 1 d . . . . .
H35 H 0.151912 0.172097 0.403963 0.039 Uiso 1 1 calc R U . . .
C13 C -0.02712(18) 0.60536(18) 0.33141(12) 0.0306(5) Uani 1 1 d . . . . .
H13 H -0.076906 0.571903 0.355947 0.037 Uiso 1 1 calc R U . . .
C53 C 0.26698(18) 0.46741(18) 0.10231(11) 0.0308(5) Uani 1 1 d . . . . .
C42 C 0.70719(19) 0.5361(2) 0.17278(12) 0.0355(5) Uani 1 1 d . . . . .
H42 H 0.708112 0.473230 0.198731 0.043 Uiso 1 1 calc R U . . .
C7 C -0.07751(19) 0.31016(18) 0.39524(13) 0.0330(5) Uani 1 1 d . . . . .
H7 H -0.080894 0.297558 0.440670 0.040 Uiso 1 1 calc R U . . .
C4 C 0.19707(17) 0.40049(17) 0.48421(11) 0.0282(5) Uani 1 1 d . . . . .
C41 C 0.62545(18) 0.57184(19) 0.12938(12) 0.0327(5) Uani 1 1 d . . . . .
C24 C 0.26014(17) 0.37531(18) 0.54332(12) 0.0291(5) Uani 1 1 d . . . . .
C5 C 0.12948(17) 0.33965(17) 0.46121(11) 0.0279(5) Uani 1 1 d . . . . .
C40 C 0.56235(19) 0.40595(19) 0.11254(12) 0.0334(5) Uani 1 1 d . . . . .
C17 C 0.15240(19) 0.61975(19) 0.30341(12) 0.0329(5) Uani 1 1 d . . . . .
H17 H 0.226160 0.597640 0.308865 0.039 Uiso 1 1 calc R U . . .
C31 C 0.09119(18) 0.21068(19) 0.55219(12) 0.0337(5) Uani 1 1 d . . . . .
H31 H 0.079523 0.262162 0.580112 0.040 Uiso 1 1 calc R U . . .
C25 C 0.26232(18) 0.44825(19) 0.58525(12) 0.0323(5) Uani 1 1 d . . . . .
H25 H 0.228003 0.516058 0.573631 0.039 Uiso 1 1 calc R U . . .
C63 C 0.5030(2) 0.1131(2) 0.05037(13) 0.0377(6) Uani 1 1 d . . . . .
H63 H 0.549097 0.073878 0.022781 0.045 Uiso 1 1 calc R U . . .
C64 C 0.51397(19) 0.2120(2) 0.05561(12) 0.0341(5) Uani 1 1 d . . . . .
H64 H 0.567369 0.240152 0.031017 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2580(2) 0.75199(19) 0.45064(13) 0.0376(6) Uani 1 1 d . . . . .
H19 H 0.222758 0.819959 0.451629 0.045 Uiso 1 1 calc R U . . .
C60 C 0.36950(19) 0.2282(2) 0.13103(12) 0.0349(5) Uani 1 1 d . . . . .
H60 H 0.323676 0.266746 0.159038 0.042 Uiso 1 1 calc R U . . .
C29 C 0.31544(18) 0.27739(19) 0.56115(12) 0.0326(5) Uani 1 1 d . . . . .
H29 H 0.317992 0.226938 0.532934 0.039 Uiso 1 1 calc R U . . .
C36 C 0.54303(18) 0.51018(19) 0.12097(12) 0.0328(5) Uani 1 1 d . . . . .
C14 C -0.0629(2) 0.68651(19) 0.28659(13) 0.0360(5) Uani 1 1 d . . . . .
H14 H -0.136552 0.709463 0.281256 0.043 Uiso 1 1 calc R U . . .
C70 C 0.7511(2) 0.3698(2) 0.07465(13) 0.0360(5) Uani 1 1 d . . . . .
H70 H 0.739364 0.432169 0.047557 0.043 Uiso 1 1 calc R U . . .
C37 C 0.43233(19) 0.54633(19) 0.11744(12) 0.0322(5) Uani 1 1 d . . . . .
C26 C 0.3136(2) 0.4234(2) 0.64336(13) 0.0392(6) Uani 1 1 d . . . . .
H26 H 0.313394 0.473973 0.671231 0.047 Uiso 1 1 calc R U . . .
C22 C 0.36010(19) 0.55341(19) 0.44824(12) 0.0327(5) Uani 1 1 d . . . . .
H22 H 0.395699 0.485516 0.447494 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0059(2) 0.37460(18) 0.29896(12) 0.0350(5) Uani 1 1 d . . . . .
H11 H 0.060236 0.406065 0.277838 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4179(2) 0.6298(2) 0.45204(13) 0.0385(6) Uani 1 1 d . . . . .
H21 H 0.492738 0.614032 0.453550 0.046 Uiso 1 1 calc R U . . .
C52 C 0.3099(2) 0.7101(2) 0.08341(13) 0.0382(6) Uani 1 1 d . . . . .
H52 H 0.289960 0.681816 0.047393 0.046 Uiso 1 1 calc R U . . .
C58 C 0.19870(19) 0.51543(19) 0.14687(12) 0.0346(5) Uani 1 1 d . . . . .
H58 H 0.226884 0.544798 0.179797 0.042 Uiso 1 1 calc R U . . .
C61 C 0.3576(2) 0.1296(2) 0.12512(13) 0.0402(6) Uani 1 1 d . . . . .
H61 H 0.302800 0.101812 0.148479 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0088(2) 0.7343(2) 0.24947(13) 0.0410(6) Uani 1 1 d . . . . .
H15 H -0.015400 0.790223 0.218564 0.049 Uiso 1 1 calc R U . . .
C69 C 0.8499(2) 0.3097(2) 0.07552(14) 0.0403(6) Uani 1 1 d . . . . .
H69 H 0.905398 0.330566 0.049042 0.048 Uiso 1 1 calc R U . . .
C20 C 0.3671(2) 0.7289(2) 0.45365(13) 0.0401(6) Uani 1 1 d . . . . .
H20 H 0.406968 0.780962 0.456819 0.048 Uiso 1 1 calc R U . . .
C34 C 0.12488(19) 0.05920(19) 0.47217(14) 0.0387(6) Uani 1 1 d . . . . .
H34 H 0.136383 0.007143 0.444665 0.046 Uiso 1 1 calc R U . . .
C48 C 0.4068(2) 0.6942(2) 0.18033(14) 0.0402(6) Uani 1 1 d . . . . .
H48 H 0.454378 0.655001 0.210995 0.048 Uiso 1 1 calc R U . . .
C46 C 0.6249(2) 0.6654(2) 0.09313(13) 0.0370(6) Uani 1 1 d . . . . .
H46 H 0.568845 0.691955 0.064400 0.044 Uiso 1 1 calc R U . . .
C56 C 0.0481(2) 0.4776(2) 0.09629(14) 0.0422(6) Uani 1 1 d . . . . .
H56 H -0.026125 0.481107 0.094188 0.051 Uiso 1 1 calc R U . . .
C57 C 0.0902(2) 0.5209(2) 0.14381(13) 0.0392(6) Uani 1 1 d . . . . .
H57 H 0.044826 0.554402 0.174295 0.047 Uiso 1 1 calc R U . . .
C62 C 0.4247(2) 0.0712(2) 0.08545(13) 0.0403(6) Uani 1 1 d . . . . .
H62 H 0.417226 0.003196 0.082333 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3667(2) 0.2527(2) 0.61948(14) 0.0386(6) Uani 1 1 d . . . . .
H28 H 0.403119 0.185680 0.631013 0.046 Uiso 1 1 calc R U . . .
C54 C 0.2233(2) 0.4237(2) 0.05495(12) 0.0356(5) Uani 1 1 d . . . . .
H54 H 0.268309 0.389728 0.024487 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3648(2) 0.3259(2) 0.66086(13) 0.0421(6) Uani 1 1 d . . . . .
H27 H 0.398565 0.308730 0.701089 0.051 Uiso 1 1 calc R U . . .
C33 C 0.0989(2) 0.0364(2) 0.53590(14) 0.0418(6) Uani 1 1 d . . . . .
H33 H 0.093176 -0.031134 0.552338 0.050 Uiso 1 1 calc R U . . .
C51 C 0.2676(2) 0.8096(2) 0.09200(15) 0.0472(7) Uani 1 1 d . . . . .
H51 H 0.220270 0.849324 0.061419 0.057 Uiso 1 1 calc R U . . .
C9 C -0.1482(2) 0.2977(2) 0.29288(15) 0.0453(7) Uani 1 1 d . . . . .
H9 H -0.199470 0.277640 0.268114 0.054 Uiso 1 1 calc R U . . .
C49 C 0.3634(2) 0.7936(2) 0.18905(16) 0.0486(7) Uani 1 1 d . . . . .
H49 H 0.381671 0.821958 0.225476 0.058 Uiso 1 1 calc R U . . .
C32 C 0.08120(19) 0.1125(2) 0.57568(13) 0.0392(6) Uani 1 1 d . . . . .
H32 H 0.062071 0.097214 0.619401 0.047 Uiso 1 1 calc R U . . .
C96 C 0.4038(2) 0.0092(2) 0.53204(14) 0.0433(6) Uani 1 1 d . . . . .
H96 H 0.337726 0.015954 0.554298 0.052 Uiso 1 1 calc R U . . .
C67 C 0.7863(2) 0.1889(2) 0.15368(14) 0.0438(6) Uani 1 1 d . . . . .
H67 H 0.798434 0.126783 0.181024 0.053 Uiso 1 1 calc R U . . .
C8 C -0.1519(2) 0.2801(2) 0.35879(14) 0.0407(6) Uani 1 1 d . . . . .
H8 H -0.205619 0.247283 0.379473 0.049 Uiso 1 1 calc R U . . .
C50 C 0.2941(2) 0.8513(2) 0.14519(17) 0.0508(7) Uani 1 1 d . . . . .
H50 H 0.264510 0.919321 0.151268 0.061 Uiso 1 1 calc R U . . .
C16 C 0.1162(2) 0.7000(2) 0.25763(13) 0.0387(6) Uani 1 1 d . . . . .
H16 H 0.165516 0.731939 0.231542 0.046 Uiso 1 1 calc R U . . .
C95 C 0.4076(2) 0.0108(2) 0.46651(14) 0.0431(6) Uani 1 1 d . . . . .
H95 H 0.344228 0.017601 0.443358 0.052 Uiso 1 1 calc R U . . .
C45 C 0.7051(2) 0.7204(2) 0.09840(15) 0.0455(7) Uani 1 1 d . . . . .
H45 H 0.704171 0.783805 0.073104 0.055 Uiso 1 1 calc R U . . .
C55 C 0.1148(2) 0.4294(2) 0.05201(13) 0.0402(6) Uani 1 1 d . . . . .
H55 H 0.086186 0.399891 0.019311 0.048 Uiso 1 1 calc R U . . .
C43 C 0.7868(2) 0.5913(2) 0.17831(15) 0.0437(6) Uani 1 1 d . . . . .
H43 H 0.841704 0.566382 0.208108 0.052 Uiso 1 1 calc R U . . .
C97 C 0.4964(2) -0.0024(2) 0.56551(14) 0.0456(6) Uani 1 1 d . . . . .
H97 H 0.493849 -0.004573 0.610898 0.055 Uiso 1 1 calc R U . . .
C10 C -0.0692(2) 0.3448(2) 0.26288(14) 0.0431(6) Uani 1 1 d . . . . .
H10 H -0.066286 0.356761 0.217422 0.052 Uiso 1 1 calc R U . . .
C44 C 0.7867(2) 0.6824(2) 0.14071(16) 0.0504(7) Uani 1 1 d . . . . .
H44 H 0.842397 0.719169 0.143786 0.060 Uiso 1 1 calc R U . . .
C68 C 0.8677(2) 0.2188(2) 0.11525(15) 0.0438(6) Uani 1 1 d . . . . .
H68 H 0.935568 0.177178 0.116133 0.053 Uiso 1 1 calc R U . . .
C79 C 0.46221(17) 0.28842(16) 0.39787(8) 0.0550(8) Uani 1 1 d G . . . .
H79 H 0.474109 0.253027 0.439543 0.066 Uiso 1 1 calc R U . . .
C78 C 0.53969(13) 0.33736(19) 0.36709(10) 0.0632(9) Uani 1 1 d G . . . .
H78 H 0.604550 0.335428 0.387738 0.076 Uiso 1 1 calc R U . . .
C77 C 0.52228(18) 0.3891(2) 0.30611(10) 0.0814(13) Uani 1 1 d G . . . .
H77 H 0.575237 0.422600 0.285083 0.098 Uiso 1 1 calc R U . . .
C82 C 0.4274(2) 0.39198(18) 0.27591(8) 0.0775(12) Uani 1 1 d G . . . .
H82 H 0.415484 0.427371 0.234231 0.093 Uiso 1 1 calc R U . . .
C81 C 0.34990(15) 0.34303(18) 0.30668(11) 0.0668(10) Uani 1 1 d G . . . .
H81 H 0.285042 0.344971 0.286034 0.080 Uiso 1 1 calc R U . . .
C80 C 0.36731(15) 0.29125(17) 0.36766(10) 0.0605(9) Uani 1 1 d G . . . .
H80 H 0.314353 0.257799 0.388690 0.073 Uiso 1 1 calc R U . . .
C73 C 0.2649(3) 1.0763(3) 0.29535(15) 0.0541(8) Uani 1 1 d . . . . .
H73 H 0.323920 1.107181 0.301643 0.065 Uiso 1 1 calc R U . . .
C75 C 0.0894(3) 1.0888(3) 0.25806(16) 0.0588(8) Uani 1 1 d . . . . .
H75 H 0.027435 1.128383 0.239084 0.071 Uiso 1 1 calc R U . . .
C74 C 0.1753(3) 1.1332(2) 0.26775(16) 0.0570(8) Uani 1 1 d . . . . .
H74 H 0.172357 1.203696 0.255251 0.068 Uiso 1 1 calc R U . . .
C72 C 0.2689(3) 0.9744(3) 0.31387(15) 0.0569(8) Uani 1 1 d . . . . .
H72 H 0.330519 0.934980 0.333373 0.068 Uiso 1 1 calc R U . . .
C85 C 0.7568(3) -0.0571(2) 0.27870(15) 0.0538(7) Uani 1 1 d . . . . .
H85 H 0.823570 -0.097068 0.289683 0.065 Uiso 1 1 calc R U . . .
C76 C 0.0945(3) 0.9865(3) 0.27616(16) 0.0604(8) Uani 1 1 d . . . . .
H76 H 0.035949 0.955243 0.269235 0.072 Uiso 1 1 calc R U . . .
C71 C 0.1837(3) 0.9296(3) 0.30418(15) 0.0597(8) Uani 1 1 d . . . . .
H71 H 0.186660 0.859131 0.316862 0.072 Uiso 1 1 calc R U . . .
C84 C 0.7249(3) 0.0309(2) 0.30470(15) 0.0562(8) Uani 1 1 d . . . . .
H84 H 0.769305 0.052741 0.333304 0.067 Uiso 1 1 calc R U . . .
C83 C 0.6274(4) 0.0883(3) 0.28919(18) 0.0797(13) Uani 1 1 d . . . . .
H83 H 0.603856 0.150029 0.307072 0.096 Uiso 1 1 calc R U . . .
C88 C 0.5644(3) 0.0548(5) 0.2472(2) 0.0911(17) Uani 1 1 d . . . . .
H88 H 0.497005 0.093430 0.236375 0.109 Uiso 1 1 calc R U . . .
C93 C 0.8115(3) -0.0631(3) 0.01101(19) 0.0705(11) Uani 1 1 d . . . . .
H93 H 0.752760 -0.041965 -0.016429 0.085 Uiso 1 1 calc R U . . .
C86 C 0.6946(3) -0.0893(3) 0.23704(17) 0.0676(10) Uani 1 1 d . . . . .
H86 H 0.718709 -0.150848 0.219077 0.081 Uiso 1 1 calc R U . . .
C90 C 0.9830(3) -0.1111(4) 0.08727(18) 0.0867(15) Uani 1 1 d . . . . .
H90 H 1.045691 -0.124690 0.111643 0.104 Uiso 1 1 calc R U . . .
C87 C 0.5994(4) -0.0344(4) 0.2212(2) 0.0835(14) Uani 1 1 d . . . . .
H87 H 0.556394 -0.057095 0.192213 0.100 Uiso 1 1 calc R U . . .
C89 C 0.8988(3) -0.0506(3) 0.1075(2) 0.0697(10) Uani 1 1 d . . . . .
H89 H 0.899108 -0.025601 0.147863 0.084 Uiso 1 1 calc R U . . .
C94 C 0.8106(4) -0.0240(3) 0.0696(2) 0.0862(14) Uani 1 1 d . . . . .
H94 H 0.750169 0.020344 0.083185 0.103 Uiso 1 1 calc R U . . .
C92 C 0.8919(4) -0.1286(6) -0.0069(2) 0.124(2) Uani 1 1 d . . . . .
H92 H 0.889850 -0.158254 -0.045504 0.148 Uiso 1 1 calc R U . . .
C91 C 0.9809(4) -0.1542(7) 0.0319(3) 0.164(4) Uani 1 1 d . . . . .
H91 H 1.039909 -0.201576 0.019685 0.197 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
Yb1 C2 2.666(3) . ?
Yb1 C2 2.667(3) 2_566 ?
Yb1 C3 2.678(2) 2_566 ?
Yb1 C3 2.678(2) . ?
Yb1 C1 2.665(3) . ?
Yb1 C1 2.665(3) 2_566 ?
Yb1 C4 2.679(2) . ?
Yb1 C4 2.679(2) 2_566 ?
Yb1 C5 2.675(2) 2_566 ?
Yb1 C5 2.675(2) . ?
Yb2 C39 2.656(3) 2_665 ?
Yb2 C39 2.656(3) . ?
Yb2 C38 2.691(3) 2_665 ?
Yb2 C38 2.691(3) . ?
Yb2 C40 2.629(3) . ?
Yb2 C40 2.629(3) 2_665 ?
Yb2 C36 2.646(2) 2_665 ?
Yb2 C36 2.646(2) . ?
Yb2 C37 2.692(3) . ?
Yb2 C37 2.692(3) 2_665 ?
C12 C2 1.478(3) . ?
C12 C13 1.401(3) . ?
C12 C17 1.397(3) . ?
C23 C3 1.492(3) . ?
C23 C18 1.392(3) . ?
C23 C22 1.396(3) . ?
C30 C35 1.401(3) . ?
C30 C5 1.484(3) . ?
C30 C31 1.399(3) . ?
C6 C1 1.488(3) . ?
C6 C7 1.401(4) . ?
C6 C11 1.396(4) . ?
C2 C3 1.424(3) . ?
C2 C1 1.429(3) . ?
C59 C39 1.487(3) . ?
C59 C64 1.398(4) . ?
C59 C60 1.400(3) . ?
C39 C38 1.425(4) . ?
C39 C40 1.433(3) . ?
C3 C4 1.425(3) . ?
C38 C53 1.483(3) . ?
C38 C37 1.431(3) . ?
C1 C5 1.422(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(3) . ?
C65 C66 1.393(4) . ?
C65 C40 1.485(3) . ?
C65 C70 1.396(4) . ?
C47 C37 1.480(4) . ?
C47 C52 1.396(4) . ?
C47 C48 1.398(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.375(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(4) . ?
C53 C58 1.396(4) . ?
C53 C54 1.398(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.399(3) . ?
C42 C43 1.386(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C4 C24 1.481(3) . ?
C4 C5 1.430(3) . ?
C41 C36 1.487(3) . ?
C41 C46 1.393(4) . ?
C24 C25 1.401(3) . ?
C24 C29 1.400(3) . ?
C40 C36 1.415(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.384(4) . ?
C63 C62 1.387(4) . ?
C64 H64 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.390(4) . ?
C36 C37 1.423(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C70 H70 0.9500 . ?
C70 C69 1.380(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.385(4) . ?
C58 H58 0.9500 . ?
C58 C57 1.388(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(4) . ?
C69 H69 0.9500 . ?
C69 C68 1.387(4) . ?
C20 H20 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.380(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.389(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.388(4) . ?
C56 C55 1.383(4) . ?
C57 H57 0.9500 . ?
C62 H62 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.387(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(4) . ?
C27 H27 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.382(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.389(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.377(4) . ?
C9 C10 1.386(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.377(5) . ?
C32 H32 0.9500 . ?
C96 H96 0.9500 . ?
C96 C95 1.374(4) . ?
C96 C97 1.382(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.387(4) . ?
C8 H8 0.9500 . ?
C50 H50 0.9500 . ?
C16 H16 0.9500 . ?
C95 H95 0.9500 . ?
C95 C97 1.377(4) 2_656 ?
C45 H45 0.9500 . ?
C45 C44 1.387(4) . ?
C55 H55 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.379(4) . ?
C97 H97 0.9500 . ?
C10 H10 0.9500 . ?
C44 H44 0.9500 . ?
C68 H68 0.9500 . ?
C79 H79 0.9500 . ?
C79 C78 1.3900 . ?
C79 C80 1.3900 . ?
C78 H78 0.9500 . ?
C78 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C80 H80 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.373(5) . ?
C73 C72 1.376(5) . ?
C75 H75 0.9500 . ?
C75 C74 1.379(5) . ?
C75 C76 1.378(5) . ?
C74 H74 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.375(5) . ?
C85 H85 0.9500 . ?
C85 C84 1.357(4) . ?
C85 C86 1.365(5) . ?
C76 H76 0.9500 . ?
C76 C71 1.373(5) . ?
C71 H71 0.9500 . ?
C84 H84 0.9500 . ?
C84 C83 1.381(5) . ?
C83 H83 0.9500 . ?
C83 C88 1.385(7) . ?
C88 H88 0.9500 . ?
C88 C87 1.376(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.395(6) . ?
C93 C92 1.310(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.345(6) . ?
C90 H90 0.9500 . ?
C90 C89 1.325(6) . ?
C90 C91 1.364(7) . ?
C87 H87 0.9500 . ?
C89 H89 0.9500 . ?
C89 C94 1.381(5) . ?
C94 H94 0.9500 . ?
C92 H92 0.9500 . ?
C92 C91 1.399(7) . ?
C91 H91 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
C2 Yb1 C2 180.0 . 2_566 ?
C2 Yb1 C3 149.09(7) 2_566 . ?
C2 Yb1 C3 30.91(7) 2_566 2_566 ?
C2 Yb1 C3 30.91(7) . . ?
C2 Yb1 C3 149.09(7) . 2_566 ?
C2 Yb1 C4 51.23(8) 2_566 2_566 ?
C2 Yb1 C4 128.77(8) 2_566 . ?
C2 Yb1 C4 51.23(8) . . ?
C2 Yb1 C4 128.77(8) . 2_566 ?
C2 Yb1 C5 51.21(8) 2_566 2_566 ?
C2 Yb1 C5 128.79(8) 2_566 . ?
C2 Yb1 C5 128.79(8) . 2_566 ?
C2 Yb1 C5 51.21(8) . . ?
C3 Yb1 C3 180.0 . 2_566 ?
C3 Yb1 C4 149.14(7) 2_566 . ?
C3 Yb1 C4 149.14(7) . 2_566 ?
C3 Yb1 C4 30.86(7) . . ?
C3 Yb1 C4 30.86(7) 2_566 2_566 ?
C1 Yb1 C2 31.10(7) . . ?
C1 Yb1 C2 148.90(7) 2_566 . ?
C1 Yb1 C2 148.90(7) . 2_566 ?
C1 Yb1 C2 31.10(7) 2_566 2_566 ?
C1 Yb1 C3 51.11(7) 2_566 2_566 ?
C1 Yb1 C3 128.90(7) 2_566 . ?
C1 Yb1 C3 51.10(7) . . ?
C1 Yb1 C3 128.90(7) . 2_566 ?
C1 Yb1 C1 180.0 2_566 . ?
C1 Yb1 C4 51.20(7) 2_566 2_566 ?
C1 Yb1 C4 51.20(7) . . ?
C1 Yb1 C4 128.80(7) . 2_566 ?
C1 Yb1 C4 128.80(7) 2_566 . ?
C1 Yb1 C5 30.89(7) . . ?
C1 Yb1 C5 149.11(7) . 2_566 ?
C1 Yb1 C5 149.11(7) 2_566 . ?
C1 Yb1 C5 30.89(7) 2_566 2_566 ?
C4 Yb1 C4 180.0 2_566 . ?
C5 Yb1 C3 51.01(7) 2_566 2_566 ?
C5 Yb1 C3 51.01(7) . . ?
C5 Yb1 C3 128.99(7) 2_566 . ?
C5 Yb1 C3 128.99(7) . 2_566 ?
C5 Yb1 C4 149.02(7) . 2_566 ?
C5 Yb1 C4 30.98(7) . . ?
C5 Yb1 C4 149.02(7) 2_566 . ?
C5 Yb1 C4 30.97(7) 2_566 2_566 ?
C5 Yb1 C5 180.0 2_566 . ?
C39 Yb2 C39 180.0 2_665 . ?
C39 Yb2 C38 149.10(8) 2_665 . ?
C39 Yb2 C38 30.90(8) 2_665 2_665 ?
C39 Yb2 C38 30.90(8) . . ?
C39 Yb2 C38 149.10(8) . 2_665 ?
C39 Yb2 C37 128.88(8) 2_665 . ?
C39 Yb2 C37 51.12(8) 2_665 2_665 ?
C39 Yb2 C37 128.88(8) . 2_665 ?
C39 Yb2 C37 51.12(8) . . ?
C38 Yb2 C38 180.00(6) . 2_665 ?
C38 Yb2 C37 30.82(7) 2_665 2_665 ?
C38 Yb2 C37 149.18(7) . 2_665 ?
C38 Yb2 C37 30.82(7) . . ?
C38 Yb2 C37 149.18(7) 2_665 . ?
C40 Yb2 C39 148.55(7) . 2_665 ?
C40 Yb2 C39 148.55(7) 2_665 . ?
C40 Yb2 C39 31.45(7) . . ?
C40 Yb2 C39 31.45(7) 2_665 2_665 ?
C40 Yb2 C38 128.54(7) . 2_665 ?
C40 Yb2 C38 51.46(7) . . ?
C40 Yb2 C38 51.46(7) 2_665 2_665 ?
C40 Yb2 C38 128.54(7) 2_665 . ?
C40 Yb2 C40 180.0 . 2_665 ?
C40 Yb2 C36 31.11(8) 2_665 2_665 ?
C40 Yb2 C36 148.89(8) . 2_665 ?
C40 Yb2 C36 148.89(8) 2_665 . ?
C40 Yb2 C36 31.12(8) . . ?
C40 Yb2 C37 51.27(8) . . ?
C40 Yb2 C37 51.27(8) 2_665 2_665 ?
C40 Yb2 C37 128.73(8) 2_665 . ?
C40 Yb2 C37 128.73(8) . 2_665 ?
C36 Yb2 C39 128.51(7) . 2_665 ?
C36 Yb2 C39 51.49(7) 2_665 2_665 ?
C36 Yb2 C39 128.51(7) 2_665 . ?
C36 Yb2 C39 51.49(7) . . ?
C36 Yb2 C38 128.80(7) 2_665 . ?
C36 Yb2 C38 51.20(7) 2_665 2_665 ?
C36 Yb2 C38 128.80(7) . 2_665 ?
C36 Yb2 C38 51.20(7) . . ?
C36 Yb2 C36 180.0 . 2_665 ?
C36 Yb2 C37 30.91(7) . . ?
C36 Yb2 C37 30.91(7) 2_665 2_665 ?
C36 Yb2 C37 149.09(7) 2_665 . ?
C36 Yb2 C37 149.09(7) . 2_665 ?
C37 Yb2 C37 180.0 . 2_665 ?
C13 C12 C2 120.2(2) . . ?
C17 C12 C2 121.8(2) . . ?
C17 C12 C13 118.0(2) . . ?
C18 C23 C3 121.8(2) . . ?
C18 C23 C22 118.4(2) . . ?
C22 C23 C3 119.8(2) . . ?
C35 C30 C5 119.9(2) . . ?
C31 C30 C35 118.0(2) . . ?
C31 C30 C5 122.1(2) . . ?
C7 C6 C1 120.8(2) . . ?
C11 C6 C1 121.2(2) . . ?
C11 C6 C7 118.0(2) . . ?
C12 C2 Yb1 113.35(15) . . ?
C3 C2 Yb1 74.98(14) . . ?
C3 C2 C12 125.4(2) . . ?
C3 C2 C1 107.7(2) . . ?
C1 C2 Yb1 74.41(14) . . ?
C1 C2 C12 126.7(2) . . ?
C64 C59 C39 121.3(2) . . ?
C64 C59 C60 117.7(2) . . ?
C60 C59 C39 121.0(2) . . ?
C59 C39 Yb2 119.64(16) . . ?
C38 C39 Yb2 75.92(14) . . ?
C38 C39 C59 127.2(2) . . ?
C38 C39 C40 107.9(2) . . ?
C40 C39 Yb2 73.22(14) . . ?
C40 C39 C59 124.8(2) . . ?
C23 C3 Yb1 119.31(15) . . ?
C2 C3 Yb1 74.11(13) . . ?
C2 C3 C23 125.6(2) . . ?
C2 C3 C4 108.4(2) . . ?
C4 C3 Yb1 74.62(13) . . ?
C4 C3 C23 126.0(2) . . ?
C39 C38 Yb2 73.18(14) . . ?
C39 C38 C53 126.7(2) . . ?
C39 C38 C37 107.8(2) . . ?
C53 C38 Yb2 121.07(16) . . ?
C37 C38 Yb2 74.62(14) . . ?
C37 C38 C53 125.3(2) . . ?
C6 C1 Yb1 116.28(15) . . ?
C2 C1 Yb1 74.49(14) . . ?
C2 C1 C6 125.8(2) . . ?
C5 C1 Yb1 74.93(13) . . ?
C5 C1 C6 126.2(2) . . ?
C5 C1 C2 108.09(19) . . ?
C23 C18 H18 119.5 . . ?
C19 C18 C23 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C66 C65 C40 120.7(2) . . ?
C66 C65 C70 118.1(2) . . ?
C70 C65 C40 121.2(2) . . ?
C52 C47 C37 122.3(2) . . ?
C52 C47 C48 118.1(2) . . ?
C48 C47 C37 119.6(2) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.0(3) . . ?
C67 C66 H66 119.5 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.6(2) . . ?
C34 C35 H35 119.7 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.5(2) . . ?
C14 C13 H13 119.2 . . ?
C58 C53 C38 120.1(2) . . ?
C58 C53 C54 118.2(2) . . ?
C54 C53 C38 121.7(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.6 . . ?
C3 C4 Yb1 74.52(13) . . ?
C3 C4 C24 126.1(2) . . ?
C3 C4 C5 107.7(2) . . ?
C24 C4 Yb1 115.03(15) . . ?
C5 C4 Yb1 74.36(13) . . ?
C5 C4 C24 126.2(2) . . ?
C42 C41 C36 120.8(2) . . ?
C46 C41 C42 118.3(2) . . ?
C46 C41 C36 120.9(2) . . ?
C25 C24 C4 120.8(2) . . ?
C29 C24 C4 121.8(2) . . ?
C29 C24 C25 117.4(2) . . ?
C30 C5 Yb1 120.68(15) . . ?
C1 C5 Yb1 74.18(13) . . ?
C1 C5 C30 125.17(19) . . ?
C1 C5 C4 108.1(2) . . ?
C4 C5 Yb1 74.66(13) . . ?
C4 C5 C30 126.5(2) . . ?
C39 C40 Yb2 75.33(14) . . ?
C39 C40 C65 127.0(2) . . ?
C65 C40 Yb2 115.25(16) . . ?
C36 C40 Yb2 75.13(15) . . ?
C36 C40 C39 108.0(2) . . ?
C36 C40 C65 125.1(2) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(2) . . ?
C32 C31 H31 119.6 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.3(2) . . ?
C26 C25 H25 119.3 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 119.9(2) . . ?
C62 C63 H63 120.0 . . ?
C59 C64 H64 119.2 . . ?
C63 C64 C59 121.6(2) . . ?
C63 C64 H64 119.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.7(2) . . ?
C61 C60 H60 119.6 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.1(2) . . ?
C28 C29 H29 119.5 . . ?
C41 C36 Yb2 114.30(16) . . ?
C40 C36 Yb2 73.76(14) . . ?
C40 C36 C41 125.4(2) . . ?
C40 C36 C37 108.5(2) . . ?
C37 C36 Yb2 76.34(14) . . ?
C37 C36 C41 126.1(2) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C65 C70 H70 119.4 . . ?
C69 C70 C65 121.3(3) . . ?
C69 C70 H70 119.4 . . ?
C38 C37 Yb2 74.55(14) . . ?
C38 C37 C47 127.9(2) . . ?
C47 C37 Yb2 120.43(17) . . ?
C36 C37 Yb2 72.76(14) . . ?
C36 C37 C38 107.9(2) . . ?
C36 C37 C47 124.2(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.7 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.7(2) . . ?
C10 C11 H11 119.6 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.8 . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.9(3) . . ?
C51 C52 H52 119.6 . . ?
C53 C58 H58 119.5 . . ?
C57 C58 C53 121.0(2) . . ?
C57 C58 H58 119.5 . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.7(2) . . ?
C62 C61 H61 119.7 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C70 C69 H69 120.2 . . ?
C70 C69 C68 119.6(3) . . ?
C68 C69 H69 120.2 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.5(2) . . ?
C33 C34 H34 119.7 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(3) . . ?
C49 C48 H48 119.6 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 120.9(3) . . ?
C45 C46 H46 119.5 . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.5(2) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 C58 120.1(3) . . ?
C56 C57 H57 119.9 . . ?
C63 C62 H62 120.3 . . ?
C61 C62 C63 119.4(2) . . ?
C61 C62 H62 120.3 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 119.9 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(3) . . ?
C55 C54 H54 119.7 . . ?
C26 C27 C28 119.7(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 119.6(2) . . ?
C32 C33 H33 120.2 . . ?
C52 C51 H51 119.9 . . ?
C52 C51 C50 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C95 C96 H96 120.1 . . ?
C95 C96 C97 119.8(3) . . ?
C97 C96 H96 120.1 . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.2(3) . . ?
C68 C67 H67 119.9 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.6(3) . . ?
C49 C50 H50 120.2 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C96 C95 H95 120.1 . . ?
C96 C95 C97 119.8(3) . 2_656 ?
C97 C95 H95 120.1 2_656 . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C56 C55 C54 120.5(2) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C96 C97 H97 119.8 . . ?
C95 C97 C96 120.4(3) 2_656 . ?
C95 C97 H97 119.8 2_656 . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0(2) . . ?
C43 C44 H44 120.0 . . ?
C69 C68 H68 120.1 . . ?
C67 C68 C69 119.8(3) . . ?
C67 C68 H68 120.1 . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C78 C77 C82 120.0 . . ?
C82 C77 H77 120.0 . . ?
C77 C82 H82 120.0 . . ?
C81 C82 C77 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C74 C73 H73 120.1 . . ?
C74 C73 C72 119.8(3) . . ?
C72 C73 H73 120.1 . . ?
C74 C75 H75 120.3 . . ?
C76 C75 H75 120.3 . . ?
C76 C75 C74 119.4(3) . . ?
C73 C74 C75 120.4(3) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 120.0(3) . . ?
C71 C72 H72 120.0 . . ?
C84 C85 H85 119.4 . . ?
C84 C85 C86 121.1(3) . . ?
C86 C85 H85 119.4 . . ?
C75 C76 H76 119.9 . . ?
C71 C76 C75 120.3(3) . . ?
C71 C76 H76 119.9 . . ?
C72 C71 H71 120.0 . . ?
C76 C71 C72 120.0(3) . . ?
C76 C71 H71 120.0 . . ?
C85 C84 H84 120.3 . . ?
C85 C84 C83 119.4(4) . . ?
C83 C84 H84 120.3 . . ?
C84 C83 H83 120.4 . . ?
C84 C83 C88 119.1(4) . . ?
C88 C83 H83 120.4 . . ?
C83 C88 H88 120.0 . . ?
C87 C88 C83 120.1(4) . . ?
C87 C88 H88 120.0 . . ?
C94 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
C92 C93 C94 121.2(4) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 C85 120.4(4) . . ?
C87 C86 H86 119.8 . . ?
C89 C90 H90 119.6 . . ?
C89 C90 C91 120.8(4) . . ?
C91 C90 H90 119.6 . . ?
C88 C87 H87 120.1 . . ?
C86 C87 C88 119.8(4) . . ?
C86 C87 H87 120.1 . . ?
C90 C89 H89 120.2 . . ?
C90 C89 C94 119.7(4) . . ?
C94 C89 H89 120.2 . . ?
C93 C94 H94 120.5 . . ?
C89 C94 C93 119.0(4) . . ?
C89 C94 H94 120.5 . . ?
C93 C92 H92 120.5 . . ?
C93 C92 C91 118.9(5) . . ?
C91 C92 H92 120.5 . . ?
C90 C91 C92 120.0(5) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?

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
Yb1 C2 C3 C23 -115.0(2) . . . . ?
Yb1 C2 C3 C4 67.34(16) . . . . ?
Yb1 C2 C1 C6 111.5(2) . . . . ?
Yb1 C2 C1 C5 -68.00(17) . . . . ?
Yb1 C3 C4 C24 -110.0(2) . . . . ?
Yb1 C3 C4 C5 67.56(16) . . . . ?
Yb1 C1 C5 C30 116.7(2) . . . . ?
Yb1 C1 C5 C4 -67.54(16) . . . . ?
Yb1 C4 C24 C25 -46.5(3) . . . . ?
Yb1 C4 C24 C29 130.4(2) . . . . ?
Yb1 C4 C5 C30 -117.1(2) . . . . ?
Yb1 C4 C5 C1 67.22(16) . . . . ?
Yb2 C39 C38 C53 116.6(2) . . . . ?
Yb2 C39 C38 C37 -67.16(17) . . . . ?
Yb2 C39 C40 C65 -110.8(3) . . . . ?
Yb2 C39 C40 C36 68.66(18) . . . . ?
Yb2 C38 C53 C58 -136.4(2) . . . . ?
Yb2 C38 C53 C54 43.8(3) . . . . ?
Yb2 C38 C37 C47 116.8(3) . . . . ?
Yb2 C38 C37 C36 -65.66(18) . . . . ?
Yb2 C40 C36 C41 -108.6(2) . . . . ?
Yb2 C40 C36 C37 69.10(18) . . . . ?
Yb2 C36 C37 C38 66.86(17) . . . . ?
Yb2 C36 C37 C47 -115.5(2) . . . . ?
C12 C2 C3 Yb1 108.2(2) . . . . ?
C12 C2 C3 C23 -6.8(4) . . . . ?
C12 C2 C3 C4 175.6(2) . . . . ?
C12 C2 C1 Yb1 -107.8(2) . . . . ?
C12 C2 C1 C6 3.7(4) . . . . ?
C12 C2 C1 C5 -175.8(2) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C12 C17 C16 C15 0.8(4) . . . . ?
C23 C3 C4 Yb1 115.3(2) . . . . ?
C23 C3 C4 C24 5.4(4) . . . . ?
C23 C3 C4 C5 -177.1(2) . . . . ?
C23 C18 C19 C20 0.9(4) . . . . ?
C23 C22 C21 C20 0.5(4) . . . . ?
C30 C35 C34 C33 0.3(4) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C6 C1 C5 Yb1 -111.8(2) . . . . ?
C6 C1 C5 C30 4.9(4) . . . . ?
C6 C1 C5 C4 -179.3(2) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C6 C11 C10 C9 -0.8(4) . . . . ?
C2 C12 C13 C14 176.2(2) . . . . ?
C2 C12 C17 C16 -177.4(2) . . . . ?
C2 C3 C4 Yb1 -67.00(16) . . . . ?
C2 C3 C4 C24 -177.0(2) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C2 C1 C5 Yb1 67.71(17) . . . . ?
C2 C1 C5 C30 -175.6(2) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
C59 C39 C38 Yb2 -116.7(2) . . . . ?
C59 C39 C38 C53 -0.2(4) . . . . ?
C59 C39 C38 C37 176.1(2) . . . . ?
C59 C39 C40 Yb2 114.8(2) . . . . ?
C59 C39 C40 C65 4.0(4) . . . . ?
C59 C39 C40 C36 -176.5(2) . . . . ?
C59 C60 C61 C62 1.2(4) . . . . ?
C39 C59 C64 C63 177.9(2) . . . . ?
C39 C59 C60 C61 -178.8(2) . . . . ?
C39 C38 C53 C58 132.0(3) . . . . ?
C39 C38 C53 C54 -47.9(4) . . . . ?
C39 C38 C37 Yb2 66.19(17) . . . . ?
C39 C38 C37 C47 -177.0(2) . . . . ?
C39 C38 C37 C36 0.5(3) . . . . ?
C39 C40 C36 Yb2 -68.80(18) . . . . ?
C39 C40 C36 C41 -177.4(2) . . . . ?
C39 C40 C36 C37 0.3(3) . . . . ?
C3 C23 C18 C19 179.3(2) . . . . ?
C3 C23 C22 C21 -179.9(2) . . . . ?
C3 C2 C1 Yb1 68.18(17) . . . . ?
C3 C2 C1 C6 179.7(2) . . . . ?
C3 C2 C1 C5 0.2(3) . . . . ?
C3 C4 C24 C25 42.1(3) . . . . ?
C3 C4 C24 C29 -141.0(2) . . . . ?
C3 C4 C5 Yb1 -67.67(16) . . . . ?
C3 C4 C5 C30 175.3(2) . . . . ?
C3 C4 C5 C1 -0.5(3) . . . . ?
C38 C39 C40 Yb2 -68.63(17) . . . . ?
C38 C39 C40 C65 -179.4(2) . . . . ?
C38 C39 C40 C36 0.0(3) . . . . ?
C38 C53 C58 C57 179.3(2) . . . . ?
C38 C53 C54 C55 -179.3(2) . . . . ?
C1 C6 C7 C8 178.1(2) . . . . ?
C1 C6 C11 C10 -177.8(2) . . . . ?
C1 C2 C3 Yb1 -67.79(17) . . . . ?
C1 C2 C3 C23 177.2(2) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C18 C23 C3 Yb1 -35.0(3) . . . . ?
C18 C23 C3 C2 55.9(4) . . . . ?
C18 C23 C3 C4 -126.8(3) . . . . ?
C18 C23 C22 C21 0.5(4) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C65 C66 C67 C68 -0.2(4) . . . . ?
C65 C40 C36 Yb2 110.7(2) . . . . ?
C65 C40 C36 C41 2.1(4) . . . . ?
C65 C40 C36 C37 179.8(2) . . . . ?
C65 C70 C69 C68 -0.4(4) . . . . ?
C47 C52 C51 C50 -1.4(4) . . . . ?
C47 C48 C49 C50 0.2(4) . . . . ?
C66 C65 C40 Yb2 -143.11(19) . . . . ?
C66 C65 C40 C39 -52.9(4) . . . . ?
C66 C65 C40 C36 127.8(3) . . . . ?
C66 C65 C70 C69 0.4(4) . . . . ?
C66 C67 C68 C69 0.2(4) . . . . ?
C35 C30 C5 Yb1 142.30(17) . . . . ?
C35 C30 C5 C1 50.6(3) . . . . ?
C35 C30 C5 C4 -124.4(3) . . . . ?
C35 C30 C31 C32 0.3(3) . . . . ?
C35 C34 C33 C32 0.6(4) . . . . ?
C13 C12 C2 Yb1 -39.8(3) . . . . ?
C13 C12 C2 C3 -127.5(3) . . . . ?
C13 C12 C2 C1 47.7(3) . . . . ?
C13 C12 C17 C16 0.8(3) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C53 C38 C37 Yb2 -117.5(2) . . . . ?
C53 C38 C37 C47 -0.7(4) . . . . ?
C53 C38 C37 C36 176.9(2) . . . . ?
C53 C58 C57 C56 0.5(4) . . . . ?
C53 C54 C55 C56 -0.6(4) . . . . ?
C42 C41 C36 Yb2 -134.2(2) . . . . ?
C42 C41 C36 C40 -47.4(4) . . . . ?
C42 C41 C36 C37 135.3(3) . . . . ?
C42 C41 C46 C45 2.0(4) . . . . ?
C42 C43 C44 C45 1.7(4) . . . . ?
C7 C6 C1 Yb1 -48.6(3) . . . . ?
C7 C6 C1 C2 -137.9(3) . . . . ?
C7 C6 C1 C5 41.5(4) . . . . ?
C7 C6 C11 C10 1.4(4) . . . . ?
C4 C24 C25 C26 174.4(2) . . . . ?
C4 C24 C29 C28 -174.3(2) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C41 C36 C37 Yb2 110.3(3) . . . . ?
C41 C36 C37 C38 177.2(2) . . . . ?
C41 C36 C37 C47 -5.2(4) . . . . ?
C41 C46 C45 C44 -0.6(4) . . . . ?
C24 C4 C5 Yb1 109.9(2) . . . . ?
C24 C4 C5 C30 -7.2(4) . . . . ?
C24 C4 C5 C1 177.1(2) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C24 C29 C28 C27 -0.8(4) . . . . ?
C5 C30 C35 C34 179.6(2) . . . . ?
C5 C30 C31 C32 179.9(2) . . . . ?
C5 C4 C24 C25 -134.9(2) . . . . ?
C5 C4 C24 C29 41.9(4) . . . . ?
C40 C39 C38 Yb2 66.81(17) . . . . ?
C40 C39 C38 C53 -176.6(2) . . . . ?
C40 C39 C38 C37 -0.3(3) . . . . ?
C40 C65 C66 C67 -178.8(2) . . . . ?
C40 C65 C70 C69 179.1(2) . . . . ?
C40 C36 C37 Yb2 -67.38(18) . . . . ?
C40 C36 C37 C38 -0.5(3) . . . . ?
C40 C36 C37 C47 177.1(2) . . . . ?
C17 C12 C2 Yb1 138.33(19) . . . . ?
C17 C12 C2 C3 50.6(3) . . . . ?
C17 C12 C2 C1 -134.1(3) . . . . ?
C17 C12 C13 C14 -2.0(3) . . . . ?
C31 C30 C35 C34 -0.8(3) . . . . ?
C31 C30 C5 Yb1 -37.3(3) . . . . ?
C31 C30 C5 C1 -129.0(2) . . . . ?
C31 C30 C5 C4 56.0(3) . . . . ?
C25 C24 C29 C28 2.6(3) . . . . ?
C25 C26 C27 C28 1.3(4) . . . . ?
C64 C59 C39 Yb2 43.3(3) . . . . ?
C64 C59 C39 C38 137.9(3) . . . . ?
C64 C59 C39 C40 -46.2(4) . . . . ?
C64 C59 C60 C61 0.0(4) . . . . ?
C64 C63 C62 C61 0.5(4) . . . . ?
C60 C59 C39 Yb2 -137.9(2) . . . . ?
C60 C59 C39 C38 -43.3(4) . . . . ?
C60 C59 C39 C40 132.6(3) . . . . ?
C60 C59 C64 C63 -0.9(4) . . . . ?
C60 C61 C62 C63 -1.4(4) . . . . ?
C29 C24 C25 C26 -2.6(3) . . . . ?
C29 C28 C27 C26 -1.3(4) . . . . ?
C36 C41 C46 C45 -176.4(2) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C70 C65 C66 C67 -0.1(4) . . . . ?
C70 C65 C40 Yb2 38.2(3) . . . . ?
C70 C65 C40 C39 128.5(3) . . . . ?
C70 C65 C40 C36 -50.9(4) . . . . ?
C70 C69 C68 C67 0.1(4) . . . . ?
C37 C38 C53 C58 -43.7(4) . . . . ?
C37 C38 C53 C54 136.5(3) . . . . ?
C37 C47 C52 C51 -176.7(2) . . . . ?
C37 C47 C48 C49 177.4(2) . . . . ?
C22 C23 C3 Yb1 145.42(19) . . . . ?
C22 C23 C3 C2 -123.7(3) . . . . ?
C22 C23 C3 C4 53.6(4) . . . . ?
C22 C23 C18 C19 -1.2(4) . . . . ?
C22 C21 C20 C19 -0.8(4) . . . . ?
C11 C6 C1 Yb1 130.5(2) . . . . ?
C11 C6 C1 C2 41.2(4) . . . . ?
C11 C6 C1 C5 -139.4(3) . . . . ?
C11 C6 C7 C8 -1.0(4) . . . . ?
C52 C47 C37 Yb2 40.3(3) . . . . ?
C52 C47 C37 C38 -53.5(4) . . . . ?
C52 C47 C37 C36 129.4(3) . . . . ?
C52 C47 C48 C49 -1.0(4) . . . . ?
C52 C51 C50 C49 0.6(4) . . . . ?
C58 C53 C54 C55 0.9(4) . . . . ?
C34 C33 C32 C31 -1.1(4) . . . . ?
C48 C47 C37 Yb2 -138.0(2) . . . . ?
C48 C47 C37 C38 128.2(3) . . . . ?
C48 C47 C37 C36 -49.0(4) . . . . ?
C48 C47 C52 C51 1.6(4) . . . . ?
C48 C49 C50 C51 0.0(4) . . . . ?
C46 C41 C36 Yb2 44.1(3) . . . . ?
C46 C41 C36 C40 130.9(3) . . . . ?
C46 C41 C36 C37 -46.4(4) . . . . ?
C46 C45 C44 C43 -1.3(4) . . . . ?
C57 C56 C55 C54 0.3(4) . . . . ?
C62 C63 C64 C59 0.7(4) . . . . ?
C54 C53 C58 C57 -0.9(4) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C95 C96 C97 C95 1.0(5) . . . 2_656 ?
C55 C56 C57 C58 -0.2(4) . . . . ?
C43 C42 C41 C36 176.8(2) . . . . ?
C43 C42 C41 C46 -1.5(4) . . . . ?
C97 C96 C95 C97 -1.0(5) . . . 2_656 ?
C10 C9 C8 C7 0.6(4) . . . . ?
C79 C78 C77 C82 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C78 C77 C82 C81 0.0 . . . . ?
C77 C82 C81 C80 0.0 . . . . ?
C82 C81 C80 C79 0.0 . . . . ?
C80 C79 C78 C77 0.0 . . . . ?
C73 C72 C71 C76 -0.2(5) . . . . ?
C75 C76 C71 C72 -0.5(5) . . . . ?
C74 C73 C72 C71 0.6(5) . . . . ?
C74 C75 C76 C71 0.6(5) . . . . ?
C72 C73 C74 C75 -0.4(5) . . . . ?
C85 C84 C83 C88 -0.2(5) . . . . ?
C85 C86 C87 C88 0.0(6) . . . . ?
C76 C75 C74 C73 -0.2(5) . . . . ?
C84 C85 C86 C87 -0.6(6) . . . . ?
C84 C83 C88 C87 -0.4(6) . . . . ?
C83 C88 C87 C86 0.5(6) . . . . ?
C93 C92 C91 C90 0.0(12) . . . . ?
C86 C85 C84 C83 0.6(5) . . . . ?
C90 C89 C94 C93 1.1(7) . . . . ?
C89 C90 C91 C92 4.9(11) . . . . ?
C94 C93 C92 C91 -4.2(9) . . . . ?
C92 C93 C94 C89 3.7(7) . . . . ?
C91 C90 C89 C94 -5.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2150010'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2021-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H50 Eu, 2(C7 H8)'
_chemical_formula_sum            'C84 H66 Eu'
_chemical_formula_weight         1227.32
_chemical_melting_point          ?
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.480(2)
_cell_length_b                   17.830(4)
_cell_length_c                   16.380(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.90(3)
_cell_angle_gamma                90
_cell_volume                     3049.6(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55676
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.574
_diffrn_reflns_theta_min         1.692
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.862
_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_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5619
_reflns_number_total             6700
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.962
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+3.6906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1493
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C35(H35), C25(H25), C17(H17), C21(H21), C18(H18),
 C29(H29), C11(H11), C16(H16), C7(H7), C14(H14), C15(H15), C20(H20), C34(H34),
 C31(H31), C8(H8), C28(H28), C19(H19), C26(H26), C10(H10), C27(H27), C9(H9),
 C33(H33), C32(H32), C39(H39), C40(H40), C42(H42), C38(H38), C41(H41)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Eu1 Eu 1.000000 0.500000 0.500000 0.06557(14) Uani 1 2 d S . P . .
C4 C 0.8443(3) 0.38762(14) 0.55133(16) 0.0287(5) Uani 1 1 d . . . . .
C3 C 0.7791(3) 0.41427(14) 0.47725(15) 0.0283(5) Uani 1 1 d . . . . .
C2 C 0.7348(3) 0.48842(14) 0.49114(16) 0.0280(5) Uani 1 1 d . . . . .
C1 C 0.7712(3) 0.50680(13) 0.57434(17) 0.0276(5) Uani 1 1 d . . . . .
C23 C 0.7665(3) 0.37448(14) 0.39723(15) 0.0285(5) Uani 1 1 d . . . . .
C12 C 0.6626(3) 0.53734(14) 0.42975(16) 0.0284(5) Uani 1 1 d . . . . .
C6 C 0.7498(3) 0.57890(14) 0.61610(16) 0.0299(5) Uani 1 1 d . . . . .
C22 C 0.8746(3) 0.34611(14) 0.36313(16) 0.0303(5) Uani 1 1 d . . . . .
H22 H 0.955413 0.347905 0.394080 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9137(3) 0.31537(14) 0.56124(15) 0.0290(5) Uani 1 1 d . . . . .
C30 C 0.8987(3) 0.44073(14) 0.69709(16) 0.0307(5) Uani 1 1 d . . . . .
C5 C 0.8396(3) 0.44493(14) 0.61163(15) 0.0283(5) Uani 1 1 d . . . . .
C13 C 0.5551(3) 0.57736(14) 0.45059(16) 0.0301(5) Uani 1 1 d . . . . .
H13 H 0.528356 0.572991 0.504357 0.036 Uiso 1 1 calc R U . . .
C35 C 0.9794(3) 0.49728(14) 0.73054(17) 0.0310(6) Uani 1 1 d . . . . .
H35 H 0.993686 0.540504 0.698649 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8570(3) 0.24805(15) 0.53334(16) 0.0332(6) Uani 1 1 d . . . . .
H25 H 0.771101 0.247940 0.509463 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6991(3) 0.54528(15) 0.35002(16) 0.0319(5) Uani 1 1 d . . . . .
H17 H 0.771706 0.518751 0.334310 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8659(3) 0.31536(15) 0.28483(17) 0.0350(6) Uani 1 1 d . . . . .
H21 H 0.940805 0.297701 0.262154 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6484(3) 0.36762(16) 0.35186(17) 0.0347(6) Uani 1 1 d . . . . .
H18 H 0.572997 0.384950 0.374153 0.042 Uiso 1 1 calc R U . . .
C29 C 1.0400(3) 0.31321(16) 0.59582(16) 0.0346(6) Uani 1 1 d . . . . .
H29 H 1.079810 0.358189 0.615993 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7780(3) 0.64742(15) 0.58018(18) 0.0345(6) Uani 1 1 d . . . . .
H11 H 0.804080 0.647954 0.526033 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6312(3) 0.59116(16) 0.29362(17) 0.0365(6) Uani 1 1 d . . . . .
H16 H 0.657397 0.595658 0.239729 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7084(3) 0.58031(16) 0.69546(17) 0.0349(6) Uani 1 1 d . . . . .
H7 H 0.685380 0.534836 0.720653 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4870(3) 0.62322(15) 0.39413(18) 0.0349(6) Uani 1 1 d . . . . .
H14 H 0.414099 0.649725 0.409364 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5251(3) 0.63059(16) 0.31533(18) 0.0381(6) Uani 1 1 d . . . . .
H15 H 0.478946 0.662319 0.276688 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7487(3) 0.31050(16) 0.24013(17) 0.0391(6) Uani 1 1 d . . . . .
H20 H 0.742521 0.290068 0.186372 0.047 Uiso 1 1 calc R U . . .
C34 C 1.0391(3) 0.49181(16) 0.80918(19) 0.0387(7) Uani 1 1 d . . . . .
H34 H 1.093807 0.530902 0.830576 0.046 Uiso 1 1 calc R U . . .
C31 C 0.8783(3) 0.37834(16) 0.74607(17) 0.0392(6) Uani 1 1 d . . . . .
H31 H 0.823162 0.339296 0.725173 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7008(3) 0.64753(19) 0.73725(19) 0.0439(7) Uani 1 1 d . . . . .
H8 H 0.674443 0.647536 0.791329 0.053 Uiso 1 1 calc R U . . .
C28 C 1.1090(3) 0.24626(18) 0.60133(19) 0.0439(7) Uani 1 1 d . . . . .
H28 H 1.195508 0.246111 0.624042 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6401(3) 0.33552(18) 0.27400(18) 0.0414(7) Uani 1 1 d . . . . .
H19 H 0.558937 0.330804 0.243891 0.050 Uiso 1 1 calc R U . . .
C26 C 0.9259(3) 0.18105(16) 0.54044(18) 0.0417(7) Uani 1 1 d . . . . .
H26 H 0.885930 0.135522 0.522149 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7688(3) 0.71457(16) 0.6219(2) 0.0435(7) Uani 1 1 d . . . . .
H10 H 0.788290 0.760545 0.596433 0.052 Uiso 1 1 calc R U . . .
C27 C 1.0517(4) 0.18019(17) 0.57380(19) 0.0460(8) Uani 1 1 d . . . . .
H27 H 1.098250 0.134450 0.577735 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7309(3) 0.71441(18) 0.7013(2) 0.0485(8) Uani 1 1 d . . . . .
H9 H 0.725900 0.760168 0.730538 0.058 Uiso 1 1 calc R U . . .
C33 C 1.0189(4) 0.42913(18) 0.85653(19) 0.0490(8) Uani 1 1 d . . . . .
H33 H 1.060217 0.424800 0.910237 0.059 Uiso 1 1 calc R U . . .
C32 C 0.9378(4) 0.37282(18) 0.82489(19) 0.0498(8) Uani 1 1 d . . . . .
H32 H 0.922883 0.330107 0.857411 0.060 Uiso 1 1 calc R U . . .
C39 C 0.4754(5) 0.8370(3) 0.4460(3) 0.0678(11) Uani 1 1 d . . . . .
H39 H 0.502737 0.817785 0.396259 0.081 Uiso 1 1 calc R U . . .
C40 C 0.5012(4) 0.8013(3) 0.5157(3) 0.0685(12) Uani 1 1 d . . . . .
H40 H 0.547311 0.755442 0.514973 0.082 Uiso 1 1 calc R U . . .
C42 C 0.3968(5) 0.8888(3) 0.5887(3) 0.0758(13) Uani 1 1 d . . . . .
H42 H 0.368445 0.904037 0.639720 0.091 Uiso 1 1 calc R U . . .
C38 C 0.4014(5) 0.9092(4) 0.4473(3) 0.0895(17) Uani 1 1 d . . . . .
H38 H 0.381395 0.937538 0.398854 0.107 Uiso 1 1 calc R U . . .
C37 C 0.3627(5) 0.9331(3) 0.5241(4) 0.0777(13) Uani 1 1 d . . . . .
C41 C 0.4651(6) 0.8268(3) 0.5895(3) 0.0831(14) Uani 1 1 d . . . . .
H41 H 0.488429 0.800659 0.639067 0.100 Uiso 1 1 calc R U . . .
C36 C 0.2869(7) 1.0011(3) 0.5257(7) 0.130(4) Uani 1 1 d . . . . .
H36A H 0.206419 0.994407 0.491398 0.196 Uiso 1 1 calc R U . . .
H36B H 0.334855 1.043044 0.504667 0.196 Uiso 1 1 calc R U . . .
H36C H 0.268212 1.011776 0.582158 0.196 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
Eu1 C4 2.760(3) 3_766 ?
Eu1 C4 2.760(3) . ?
Eu1 C3 2.773(3) . ?
Eu1 C3 2.772(3) 3_766 ?
Eu1 C2 2.778(3) 3_766 ?
Eu1 C2 2.778(3) . ?
Eu1 C1 2.783(3) . ?
Eu1 C1 2.783(3) 3_766 ?
Eu1 C5 2.768(3) 3_766 ?
Eu1 C5 2.767(3) . ?
C4 C3 1.422(4) . ?
C4 C24 1.482(4) . ?
C4 C5 1.425(3) . ?
C3 C2 1.426(3) . ?
C3 C23 1.486(3) . ?
C2 C1 1.422(4) . ?
C2 C12 1.488(4) . ?
C1 C6 1.482(3) . ?
C1 C5 1.424(4) . ?
C23 C22 1.400(4) . ?
C23 C18 1.394(4) . ?
C12 C13 1.401(4) . ?
C12 C17 1.399(4) . ?
C6 C11 1.399(4) . ?
C6 C7 1.406(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.391(4) . ?
C24 C25 1.399(4) . ?
C24 C29 1.395(4) . ?
C30 C5 1.484(4) . ?
C30 C35 1.398(4) . ?
C30 C31 1.399(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.387(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.379(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(4) . ?
C15 H15 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.382(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.387(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(5) . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.383(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.391(5) . ?
C27 H27 0.9500 . ?
C9 H9 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.387(5) . ?
C32 H32 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.315(7) . ?
C39 C38 1.503(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(7) . ?
C42 H42 0.9500 . ?
C42 C37 1.344(7) . ?
C42 C41 1.317(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.419(8) . ?
C37 C36 1.451(7) . ?
C41 H41 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
C4 Eu1 C4 180.0 3_766 . ?
C4 Eu1 C3 150.21(8) . 3_766 ?
C4 Eu1 C3 29.79(8) . . ?
C4 Eu1 C3 29.79(8) 3_766 3_766 ?
C4 Eu1 C3 150.21(8) 3_766 . ?
C4 Eu1 C2 49.25(8) . . ?
C4 Eu1 C2 130.75(8) . 3_766 ?
C4 Eu1 C2 49.25(8) 3_766 3_766 ?
C4 Eu1 C2 130.75(8) 3_766 . ?
C4 Eu1 C1 130.96(7) . 3_766 ?
C4 Eu1 C1 49.04(7) 3_766 3_766 ?
C4 Eu1 C1 130.96(7) 3_766 . ?
C4 Eu1 C1 49.04(7) . . ?
C4 Eu1 C5 150.12(7) 3_766 . ?
C4 Eu1 C5 29.88(7) . . ?
C4 Eu1 C5 150.12(7) . 3_766 ?
C4 Eu1 C5 29.88(7) 3_766 3_766 ?
C3 Eu1 C3 180.0 3_766 . ?
C3 Eu1 C2 29.77(7) 3_766 3_766 ?
C3 Eu1 C2 150.23(7) . 3_766 ?
C3 Eu1 C2 150.23(7) 3_766 . ?
C3 Eu1 C2 29.77(7) . . ?
C3 Eu1 C1 131.14(7) 3_766 . ?
C3 Eu1 C1 131.14(7) . 3_766 ?
C3 Eu1 C1 48.86(7) . . ?
C3 Eu1 C1 48.86(7) 3_766 3_766 ?
C2 Eu1 C2 180.0 . 3_766 ?
C2 Eu1 C1 29.62(8) 3_766 3_766 ?
C2 Eu1 C1 150.37(8) . 3_766 ?
C2 Eu1 C1 150.38(8) 3_766 . ?
C2 Eu1 C1 29.63(8) . . ?
C1 Eu1 C1 180.00(9) . 3_766 ?
C5 Eu1 C3 130.86(8) 3_766 . ?
C5 Eu1 C3 49.14(8) . . ?
C5 Eu1 C3 130.86(8) . 3_766 ?
C5 Eu1 C3 49.15(8) 3_766 3_766 ?
C5 Eu1 C2 49.21(8) . . ?
C5 Eu1 C2 130.79(8) . 3_766 ?
C5 Eu1 C2 130.79(8) 3_766 . ?
C5 Eu1 C2 49.21(8) 3_766 3_766 ?
C5 Eu1 C1 29.74(7) . . ?
C5 Eu1 C1 29.73(7) 3_766 3_766 ?
C5 Eu1 C1 150.26(7) 3_766 . ?
C5 Eu1 C1 150.26(7) . 3_766 ?
C5 Eu1 C5 180.00(7) . 3_766 ?
C3 C4 Eu1 75.58(15) . . ?
C3 C4 C24 125.4(2) . . ?
C3 C4 C5 108.0(2) . . ?
C24 C4 Eu1 111.52(17) . . ?
C5 C4 Eu1 75.34(15) . . ?
C5 C4 C24 126.4(2) . . ?
C4 C3 Eu1 74.63(15) . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 C23 126.4(2) . . ?
C2 C3 Eu1 75.34(16) . . ?
C2 C3 C23 125.3(2) . . ?
C23 C3 Eu1 113.08(17) . . ?
C3 C2 Eu1 74.89(16) . . ?
C3 C2 C12 126.1(2) . . ?
C1 C2 Eu1 75.37(17) . . ?
C1 C2 C3 107.6(2) . . ?
C1 C2 C12 126.3(2) . . ?
C12 C2 Eu1 116.12(17) . . ?
C2 C1 Eu1 75.01(16) . . ?
C2 C1 C6 127.1(2) . . ?
C2 C1 C5 108.5(2) . . ?
C6 C1 Eu1 114.19(17) . . ?
C5 C1 Eu1 74.53(15) . . ?
C5 C1 C6 124.4(2) . . ?
C22 C23 C3 120.7(2) . . ?
C18 C23 C3 121.4(2) . . ?
C18 C23 C22 117.9(2) . . ?
C13 C12 C2 120.5(2) . . ?
C17 C12 C2 121.8(2) . . ?
C17 C12 C13 117.7(2) . . ?
C11 C6 C1 121.2(2) . . ?
C11 C6 C7 117.8(2) . . ?
C7 C6 C1 120.9(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H22 119.4 . . ?
C25 C24 C4 121.3(3) . . ?
C29 C24 C4 120.6(2) . . ?
C29 C24 C25 118.1(2) . . ?
C35 C30 C5 121.6(2) . . ?
C35 C30 C31 117.8(2) . . ?
C31 C30 C5 120.6(2) . . ?
C4 C5 Eu1 74.78(15) . . ?
C4 C5 C30 125.5(2) . . ?
C1 C5 Eu1 75.73(15) . . ?
C1 C5 C4 107.7(2) . . ?
C1 C5 C30 126.7(2) . . ?
C30 C5 Eu1 114.38(17) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C30 C35 H35 119.2 . . ?
C34 C35 C30 121.6(2) . . ?
C34 C35 H35 119.2 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C23 C18 H18 119.8 . . ?
C23 C18 C19 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.6 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.5(3) . . ?
C32 C33 H33 120.2 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C40 C39 H39 121.0 . . ?
C40 C39 C38 118.0(5) . . ?
C38 C39 H39 121.0 . . ?
C39 C40 H40 118.3 . . ?
C39 C40 C41 123.5(5) . . ?
C41 C40 H40 118.3 . . ?
C37 C42 H42 116.3 . . ?
C41 C42 H42 116.3 . . ?
C41 C42 C37 127.5(6) . . ?
C39 C38 H38 121.4 . . ?
C37 C38 C39 117.2(4) . . ?
C37 C38 H38 121.4 . . ?
C42 C37 C38 116.4(5) . . ?
C42 C37 C36 125.8(7) . . ?
C38 C37 C36 117.8(7) . . ?
C40 C41 H41 121.3 . . ?
C42 C41 C40 117.4(5) . . ?
C42 C41 H41 121.3 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
Eu1 C4 C3 C2 -68.47(19) . . . . ?
Eu1 C4 C3 C23 107.6(3) . . . . ?
Eu1 C4 C24 C25 -136.7(2) . . . . ?
Eu1 C4 C24 C29 40.6(3) . . . . ?
Eu1 C4 C5 C1 69.21(19) . . . . ?
Eu1 C4 C5 C30 -109.4(3) . . . . ?
Eu1 C3 C2 C1 -68.9(2) . . . . ?
Eu1 C3 C2 C12 111.6(3) . . . . ?
Eu1 C3 C23 C22 35.7(3) . . . . ?
Eu1 C3 C23 C18 -140.9(2) . . . . ?
Eu1 C2 C1 C6 109.2(3) . . . . ?
Eu1 C2 C1 C5 -67.63(19) . . . . ?
Eu1 C2 C12 C13 -135.1(2) . . . . ?
Eu1 C2 C12 C17 44.7(3) . . . . ?
Eu1 C1 C6 C11 42.1(3) . . . . ?
Eu1 C1 C6 C7 -133.7(2) . . . . ?
Eu1 C1 C5 C4 -68.57(18) . . . . ?
Eu1 C1 C5 C30 110.0(3) . . . . ?
C4 C3 C2 Eu1 68.00(19) . . . . ?
C4 C3 C2 C1 -0.9(3) . . . . ?
C4 C3 C2 C12 179.6(3) . . . . ?
C4 C3 C23 C22 -51.7(4) . . . . ?
C4 C3 C23 C18 131.7(3) . . . . ?
C4 C24 C25 C26 177.5(2) . . . . ?
C4 C24 C29 C28 -176.3(3) . . . . ?
C3 C4 C24 C25 -49.5(4) . . . . ?
C3 C4 C24 C29 127.9(3) . . . . ?
C3 C4 C5 Eu1 -69.16(18) . . . . ?
C3 C4 C5 C1 0.1(3) . . . . ?
C3 C4 C5 C30 -178.5(2) . . . . ?
C3 C2 C1 Eu1 68.57(19) . . . . ?
C3 C2 C1 C6 177.8(3) . . . . ?
C3 C2 C1 C5 0.9(3) . . . . ?
C3 C2 C12 C13 135.0(3) . . . . ?
C3 C2 C12 C17 -45.2(4) . . . . ?
C3 C23 C22 C21 -173.6(2) . . . . ?
C3 C23 C18 C19 174.8(3) . . . . ?
C2 C3 C23 C22 123.7(3) . . . . ?
C2 C3 C23 C18 -52.9(4) . . . . ?
C2 C1 C6 C11 -47.0(4) . . . . ?
C2 C1 C6 C7 137.2(3) . . . . ?
C2 C1 C5 Eu1 68.0(2) . . . . ?
C2 C1 C5 C4 -0.6(3) . . . . ?
C2 C1 C5 C30 177.9(3) . . . . ?
C2 C12 C13 C14 179.9(2) . . . . ?
C2 C12 C17 C16 -179.8(3) . . . . ?
C1 C2 C12 C13 -44.5(4) . . . . ?
C1 C2 C12 C17 135.4(3) . . . . ?
C1 C6 C11 C10 -174.3(3) . . . . ?
C1 C6 C7 C8 173.6(3) . . . . ?
C23 C3 C2 Eu1 -108.1(3) . . . . ?
C23 C3 C2 C1 -177.0(3) . . . . ?
C23 C3 C2 C12 3.4(4) . . . . ?
C23 C22 C21 C20 -1.8(4) . . . . ?
C23 C18 C19 C20 -0.5(5) . . . . ?
C12 C2 C1 Eu1 -111.9(3) . . . . ?
C12 C2 C1 C6 -2.7(5) . . . . ?
C12 C2 C1 C5 -179.5(3) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C12 C17 C16 C15 0.2(4) . . . . ?
C6 C1 C5 Eu1 -109.0(3) . . . . ?
C6 C1 C5 C4 -177.6(3) . . . . ?
C6 C1 C5 C30 1.0(4) . . . . ?
C6 C11 C10 C9 0.1(5) . . . . ?
C6 C7 C8 C9 1.4(5) . . . . ?
C22 C23 C18 C19 -2.0(4) . . . . ?
C22 C21 C20 C19 -0.7(4) . . . . ?
C24 C4 C3 Eu1 -106.4(3) . . . . ?
C24 C4 C3 C2 -174.8(2) . . . . ?
C24 C4 C3 C23 1.2(4) . . . . ?
C24 C4 C5 Eu1 106.2(3) . . . . ?
C24 C4 C5 C1 175.4(3) . . . . ?
C24 C4 C5 C30 -3.2(4) . . . . ?
C24 C25 C26 C27 -1.1(4) . . . . ?
C24 C29 C28 C27 -1.3(5) . . . . ?
C30 C35 C34 C33 -0.2(5) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C5 C4 C3 Eu1 69.00(18) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?
C5 C4 C3 C23 176.6(2) . . . . ?
C5 C4 C24 C25 136.0(3) . . . . ?
C5 C4 C24 C29 -46.7(4) . . . . ?
C5 C1 C6 C11 129.4(3) . . . . ?
C5 C1 C6 C7 -46.4(4) . . . . ?
C5 C30 C35 C34 -177.1(3) . . . . ?
C5 C30 C31 C32 177.3(3) . . . . ?
C13 C12 C17 C16 0.0(4) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C35 C30 C5 Eu1 40.0(3) . . . . ?
C35 C30 C5 C4 128.3(3) . . . . ?
C35 C30 C5 C1 -50.0(4) . . . . ?
C35 C30 C31 C32 -0.7(5) . . . . ?
C35 C34 C33 C32 -0.7(6) . . . . ?
C25 C24 C29 C28 1.1(4) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C17 C12 C13 C14 0.1(4) . . . . ?
C17 C16 C15 C14 -0.4(4) . . . . ?
C21 C20 C19 C18 1.9(5) . . . . ?
C18 C23 C22 C21 3.1(4) . . . . ?
C29 C24 C25 C26 0.1(4) . . . . ?
C29 C28 C27 C26 0.3(5) . . . . ?
C11 C6 C7 C8 -2.4(4) . . . . ?
C11 C10 C9 C8 -1.1(5) . . . . ?
C7 C6 C11 C10 1.6(4) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C34 C33 C32 C31 0.8(6) . . . . ?
C31 C30 C5 Eu1 -138.0(2) . . . . ?
C31 C30 C5 C4 -49.7(4) . . . . ?
C31 C30 C5 C1 132.0(3) . . . . ?
C31 C30 C35 C34 0.9(4) . . . . ?
C39 C40 C41 C42 2.7(8) . . . . ?
C39 C38 C37 C42 0.4(7) . . . . ?
C39 C38 C37 C36 -177.7(4) . . . . ?
C40 C39 C38 C37 -1.0(7) . . . . ?
C38 C39 C40 C41 -0.6(7) . . . . ?
C37 C42 C41 C40 -3.5(9) . . . . ?
C41 C42 C37 C38 2.0(8) . . . . ?
C41 C42 C37 C36 179.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
