# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_20200810a
_database_code_depnum_ccdc_archive 'CCDC 2162012'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C140 H162 N6 P6 Pd2 Sm2'
_chemical_formula_sum            'C140 H162 N6 P6 Pd2 Sm2'
_chemical_formula_weight         2628.07
_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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 '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      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                   13.8708(10)
_cell_length_b                   13.9163(10)
_cell_length_c                   21.5197(16)
_cell_angle_alpha                76.465(2)
_cell_angle_beta                 76.104(2)
_cell_angle_gamma                61.998(2)
_cell_volume                     3524.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.576
_cell_measurement_theta_min      2.847
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0834 before and 0.0607 after correction. The Ratio of minimum to maximum transmission is 0.7078. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77213
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.636
_diffrn_reflns_theta_min         2.847
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13022
_reflns_number_total             16114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.131
_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     703
_refine_ls_number_reflns         16114
_refine_ls_number_restraints     1698
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0610
_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)+(0.0682P)²+19.5656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C33 \\sim C11 \\sim C23 \\sim C69 \\sim C17 \\sim C39 \\sim C55 \\sim C61 \\sim
C34 \\sim C70 \\sim C45 \\sim C38 \\sim C68 \\sim C12 \\sim C40 \\sim C1 \\sim
C44 \\sim C16 \\sim C22 \\sim C4 \\sim C67 \\sim C60 \\sim C37 \\sim C66 \\sim
C62 \\sim C41 \\sim C26 \\sim C36 \\sim C56 \\sim C35 \\sim C18 \\sim C13 \\sim
C29 \\sim C65 \\sim C14 \\sim C46 \\sim C43 \\sim C24 \\sim C51 \\sim C42 \\sim
C15 \\sim C48 \\sim C7 \\sim C19 \\sim C57 \\sim C21 \\sim C2 \\sim C63 \\sim
C28 \\sim C20 \\sim C3 \\sim C53 \\sim C59 \\sim C47 \\sim C5 \\sim C25 \\sim
C6 \\sim C58 \\sim C64 \\sim C30 \\sim C50 \\sim C52 \\sim C32 \\sim C27 \\sim
C54 \\sim C8 \\sim C10 \\sim C9 \\sim C31 \\sim C49: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3.8A
3.a Ternary CH refined with riding coordinates:
 C69(H69), C68(H68), C3(H3), C53(H53), C47(H47), C5(H5), C25(H25), C30(H30),
 C27(H27), C8(H8), C49(H49)
3.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C4(H4A,H4B), C67(H67A,H67B), C26(H26A,H26B), C29(H29A,H29B),
 C46(H46A,H46B), C24(H24A,H24B), C51(H51A,H51B), C48(H48A,H48B), C7(H7A,H7B),
 C2(H2A,H2B), C28(H28A,H28B), C6(H6A,H6B), C50(H50A,H50B), C52(H52A,H52B),
 C32(H32A,H32B), C54(H54A,H54B), C10(H10A,H10B), C9(H9A,H9B), C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C38(H38), C12(H12), C40(H40), C44(H44), C16(H16), C22(H22),
 C60(H60), C37(H37), C66(H66), C62(H62), C41(H41), C36(H36), C56(H56), C35(H35),
  C18(H18), C13(H13), C65(H65), C14(H14), C43(H43), C42(H42), C15(H15),
 C19(H19), C57(H57), C21(H21), C63(H63), C20(H20), C59(H59), C58(H58), C64(H64)
;
_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
Sm1 Sm 0.84467(2) 0.38824(2) 0.75858(2) 0.03101(9) Uani 1 1 d . . . . .
Pd1 Pd 0.79303(3) 0.52021(3) 0.63742(2) 0.03123(10) Uani 1 1 d . . . . .
P2 P 0.71355(11) 0.39568(11) 0.66309(6) 0.0299(3) Uani 1 1 d . . . . .
P1 P 0.76112(12) 0.63279(11) 0.71449(7) 0.0319(3) Uani 1 1 d . . . . .
P3 P 1.06792(12) 0.26115(12) 0.70581(8) 0.0377(3) Uani 1 1 d . . . . .
N2 N 0.7181(4) 0.3380(4) 0.7393(2) 0.0338(9) Uani 1 1 d . . . . .
N1 N 0.7743(4) 0.5606(4) 0.7875(2) 0.0364(10) Uani 1 1 d . . . . .
N3 N 1.0182(4) 0.2524(4) 0.7840(2) 0.0397(11) Uani 1 1 d . . . . .
C33 C 0.7634(5) 0.2878(5) 0.6117(3) 0.0381(10) Uani 1 1 d . U . . .
C11 C 0.6211(5) 0.7464(5) 0.7143(3) 0.0434(11) Uani 1 1 d . U . . .
C23 C 0.6924(6) 0.2464(6) 0.7757(3) 0.0476(11) Uani 1 1 d . U . . .
C69 C 0.8500(5) 0.5275(5) 0.5304(3) 0.0385(11) Uani 1 1 d . U . . .
H69 H 0.788290 0.570048 0.505697 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8431(6) 0.7100(6) 0.6936(3) 0.0465(11) Uani 1 1 d . U . . .
C39 C 0.5722(5) 0.4831(5) 0.6443(3) 0.0414(10) Uani 1 1 d . U . . .
C55 C 1.1850(5) 0.2951(6) 0.6874(4) 0.0497(12) Uani 1 1 d . U . . .
C61 C 1.1247(5) 0.1312(6) 0.6733(4) 0.0487(12) Uani 1 1 d . U . . .
C34 C 0.8765(5) 0.2250(5) 0.5993(3) 0.0434(11) Uani 1 1 d . U . . .
H34 H 0.922949 0.238339 0.617296 0.052 Uiso 1 1 calc R U . . .
C70 C 0.9312(6) 0.4224(6) 0.5042(3) 0.0465(12) Uani 1 1 d . U . . .
H70A H 0.890938 0.385181 0.497939 0.056 Uiso 1 1 calc R U . . .
H70B H 0.978848 0.375064 0.536199 0.056 Uiso 1 1 calc R U . . .
C45 C 1.0803(6) 0.1990(6) 0.8403(4) 0.0537(12) Uani 1 1 d . U . . .
C38 C 0.6963(6) 0.2630(5) 0.5856(3) 0.0444(11) Uani 1 1 d . U . . .
H38 H 0.619988 0.302831 0.593804 0.053 Uiso 1 1 calc R U . . .
C68 C 0.8789(5) 0.5939(6) 0.5524(3) 0.0444(12) Uani 1 1 d . U . . .
H68 H 0.835985 0.672687 0.539242 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5915(6) 0.8480(6) 0.7318(4) 0.0526(13) Uani 1 1 d . U . . .
H12 H 0.645004 0.864865 0.738896 0.063 Uiso 1 1 calc R U . . .
C40 C 0.4821(5) 0.5224(5) 0.6910(4) 0.0483(12) Uani 1 1 d . U . . .
H40 H 0.489954 0.500067 0.734508 0.058 Uiso 1 1 calc R U . . .
C1 C 0.7299(7) 0.5956(7) 0.8518(3) 0.0561(13) Uani 1 1 d . U . . .
C44 C 0.5595(6) 0.5219(5) 0.5790(4) 0.0513(13) Uani 1 1 d . U . . .
H44 H 0.620235 0.499382 0.546701 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5404(6) 0.7265(6) 0.7010(4) 0.0518(13) Uani 1 1 d . U . . .
H16 H 0.559259 0.659476 0.688474 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8217(7) 0.7969(6) 0.6421(4) 0.0566(13) Uani 1 1 d . U . . .
H22 H 0.759863 0.820437 0.622524 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7795(8) 0.4953(8) 0.9006(4) 0.0710(17) Uani 1 1 d . U . . .
H4A H 0.859341 0.466845 0.891806 0.085 Uiso 1 1 calc R U . . .
H4B H 0.760938 0.438922 0.895321 0.085 Uiso 1 1 calc R U . . .
C67 C 0.9957(6) 0.5616(6) 0.5605(3) 0.0458(12) Uani 1 1 d . U . . .
H67A H 1.028615 0.485082 0.579572 0.055 Uiso 1 1 calc R U . . .
H67B H 0.994173 0.605376 0.590089 0.055 Uiso 1 1 calc R U . . .
C60 C 1.1594(6) 0.4043(6) 0.6833(4) 0.0581(14) Uani 1 1 d . U . . .
H60 H 1.085629 0.455222 0.689593 0.070 Uiso 1 1 calc R U . . .
C37 C 0.7417(6) 0.1800(5) 0.5477(3) 0.0499(13) Uani 1 1 d . U . . .
H37 H 0.695772 0.163491 0.531359 0.060 Uiso 1 1 calc R U . . .
C66 C 1.0986(6) 0.0478(6) 0.7058(4) 0.0542(13) Uani 1 1 d . U . . .
H66 H 1.055026 0.054782 0.746297 0.065 Uiso 1 1 calc R U . . .
C62 C 1.1846(6) 0.1210(7) 0.6117(4) 0.0576(14) Uani 1 1 d . U . . .
H62 H 1.200389 0.178474 0.588336 0.069 Uiso 1 1 calc R U . . .
C41 C 0.3778(6) 0.5965(6) 0.6732(4) 0.0567(14) Uani 1 1 d . U . . .
H41 H 0.316849 0.622578 0.705002 0.068 Uiso 1 1 calc R U . . .
C26 C 0.5843(7) 0.2528(7) 0.7631(4) 0.0601(13) Uani 1 1 d . U . . .
H26A H 0.590154 0.249356 0.717739 0.072 Uiso 1 1 calc R U . . .
H26B H 0.523044 0.322122 0.773287 0.072 Uiso 1 1 calc R U . . .
C36 C 0.8550(6) 0.1213(6) 0.5339(3) 0.0543(15) Uani 1 1 d . U . . .
H36 H 0.885507 0.067782 0.506718 0.065 Uiso 1 1 calc R U . . .
C56 C 1.2947(6) 0.2206(6) 0.6778(4) 0.0573(14) Uani 1 1 d . U . . .
H56 H 1.314057 0.146407 0.679559 0.069 Uiso 1 1 calc R U . . .
C35 C 0.9221(6) 0.1427(6) 0.5606(4) 0.0543(15) Uani 1 1 d . U . . .
H35 H 0.998293 0.101799 0.552650 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9385(6) 0.6757(7) 0.7205(4) 0.0557(13) Uani 1 1 d . U . . .
H18 H 0.956223 0.618090 0.754457 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4800(6) 0.9247(6) 0.7385(4) 0.0598(16) Uani 1 1 d . U . . .
H13 H 0.459246 0.990827 0.752782 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7855(8) 0.1359(7) 0.7617(4) 0.0677(16) Uani 1 1 d . U . . .
H29A H 0.853726 0.130015 0.770308 0.081 Uiso 1 1 calc R U . . .
H29B H 0.795064 0.130274 0.716290 0.081 Uiso 1 1 calc R U . . .
C65 C 1.1370(7) -0.0483(7) 0.6786(4) 0.0649(16) Uani 1 1 d . U . . .
H65 H 1.120854 -0.105891 0.701291 0.078 Uiso 1 1 calc R U . . .
C14 C 0.4022(6) 0.9036(6) 0.7245(4) 0.0613(16) Uani 1 1 d . U . . .
H14 H 0.328832 0.955979 0.727450 0.074 Uiso 1 1 calc R U . . .
C46 C 0.9999(7) 0.1789(8) 0.8982(4) 0.0657(16) Uani 1 1 d . U . . .
H46A H 0.975468 0.129336 0.889223 0.079 Uiso 1 1 calc R U . . .
H46B H 0.935541 0.247831 0.905508 0.079 Uiso 1 1 calc R U . . .
C43 C 0.4550(6) 0.5944(6) 0.5633(4) 0.0602(16) Uani 1 1 d . U . . .
H43 H 0.446026 0.619025 0.520025 0.072 Uiso 1 1 calc R U . . .
C24 C 0.6777(8) 0.2509(7) 0.8471(4) 0.0660(15) Uani 1 1 d . U . . .
H24A H 0.616847 0.320513 0.857196 0.079 Uiso 1 1 calc R U . . .
H24B H 0.743987 0.247620 0.856819 0.079 Uiso 1 1 calc R U . . .
C51 C 1.1819(7) 0.0895(7) 0.8301(4) 0.0648(15) Uani 1 1 d . U . . .
H51A H 1.233578 0.101356 0.793503 0.078 Uiso 1 1 calc R U . . .
H51B H 1.159568 0.038795 0.820432 0.078 Uiso 1 1 calc R U . . .
C42 C 0.3657(6) 0.6299(6) 0.6101(4) 0.0574(15) Uani 1 1 d . U . . .
H42 H 0.296205 0.677173 0.598633 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4326(6) 0.8043(6) 0.7060(4) 0.0608(15) Uani 1 1 d . U . . .
H15 H 0.379261 0.789441 0.696705 0.073 Uiso 1 1 calc R U . . .
C48 C 1.1168(7) 0.2783(7) 0.8559(4) 0.0646(14) Uani 1 1 d . U . . .
H48A H 1.052982 0.347532 0.863408 0.077 Uiso 1 1 calc R U . . .
H48B H 1.167481 0.292814 0.819630 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7577(8) 0.6844(7) 0.8618(4) 0.0667(14) Uani 1 1 d . U . . .
H7A H 0.725923 0.750060 0.831300 0.080 Uiso 1 1 calc R U . . .
H7B H 0.837225 0.658740 0.854129 0.080 Uiso 1 1 calc R U . . .
C19 C 1.0081(8) 0.7293(8) 0.6957(5) 0.0699(17) Uani 1 1 d . U . . .
H19 H 1.071925 0.706594 0.713108 0.084 Uiso 1 1 calc R U . . .
C57 C 1.3760(7) 0.2568(7) 0.6654(5) 0.0672(17) Uani 1 1 d . U . . .
H57 H 1.449769 0.205695 0.660492 0.081 Uiso 1 1 calc R U . . .
C21 C 0.8911(8) 0.8486(8) 0.6197(5) 0.0731(18) Uani 1 1 d . U . . .
H21 H 0.874292 0.907058 0.586173 0.088 Uiso 1 1 calc R U . . .
C2 C 0.6028(8) 0.6370(8) 0.8682(4) 0.0721(16) Uani 1 1 d . U . . .
H2A H 0.567094 0.702172 0.838251 0.087 Uiso 1 1 calc R U . . .
H2B H 0.583557 0.580803 0.863250 0.087 Uiso 1 1 calc R U . . .
C63 C 1.2213(7) 0.0268(7) 0.5842(4) 0.0668(17) Uani 1 1 d . U . . .
H63 H 1.261451 0.020826 0.542773 0.080 Uiso 1 1 calc R U . . .
C28 C 0.5469(8) 0.1678(8) 0.8760(4) 0.0740(17) Uani 1 1 d . U . . .
H28A H 0.487791 0.239138 0.884513 0.089 Uiso 1 1 calc R U . . .
H28B H 0.527226 0.111582 0.903332 0.089 Uiso 1 1 calc R U . . .
C20 C 0.9804(8) 0.8152(8) 0.6458(5) 0.0749(18) Uani 1 1 d . U . . .
H20 H 1.025909 0.850524 0.630107 0.090 Uiso 1 1 calc R U . . .
C3 C 0.5616(9) 0.6637(9) 0.9372(4) 0.084(2) Uani 1 1 d . U . . .
H3 H 0.481381 0.688783 0.946670 0.101 Uiso 1 1 calc R U . . .
C53 C 1.2390(8) 0.0388(8) 0.8908(4) 0.0775(18) Uani 1 1 d . U . . .
H53 H 1.303615 -0.031207 0.883780 0.093 Uiso 1 1 calc R U . . .
C59 C 1.2408(7) 0.4406(7) 0.6699(5) 0.0715(17) Uani 1 1 d . U . . .
H59 H 1.221941 0.514786 0.667379 0.086 Uiso 1 1 calc R U . . .
C47 C 1.0571(8) 0.1283(8) 0.9594(5) 0.0770(18) Uani 1 1 d . U . . .
H47 H 1.005581 0.114718 0.996257 0.092 Uiso 1 1 calc R U . . .
C5 C 0.7401(9) 0.5181(9) 0.9706(4) 0.0812(19) Uani 1 1 d . U . . .
H5 H 0.776624 0.451334 1.000164 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6542(8) 0.1555(8) 0.8909(4) 0.0699(16) Uani 1 1 d . U . . .
H25 H 0.646525 0.160927 0.936635 0.084 Uiso 1 1 calc R U . . .
C6 C 0.6186(9) 0.5581(9) 0.9856(4) 0.085(2) Uani 1 1 d . U . . .
H6A H 0.593106 0.574954 1.029549 0.102 Uiso 1 1 calc R U . . .
H6B H 0.599171 0.501294 0.982069 0.102 Uiso 1 1 calc R U . . .
C58 C 1.3510(7) 0.3645(7) 0.6603(5) 0.0702(17) Uani 1 1 d . U . . .
H58 H 1.406770 0.387271 0.650540 0.084 Uiso 1 1 calc R U . . .
C64 C 1.1979(7) -0.0565(7) 0.6187(4) 0.0687(17) Uani 1 1 d . U . . .
H64 H 1.224131 -0.120793 0.601026 0.082 Uiso 1 1 calc R U . . .
C30 C 0.7621(9) 0.0412(8) 0.8032(4) 0.0762(18) Uani 1 1 d . U . . .
H30 H 0.823682 -0.029244 0.793164 0.091 Uiso 1 1 calc R U . . .
C50 C 1.0942(8) 0.2054(9) 0.9739(5) 0.0796(18) Uani 1 1 d . U . . .
H50A H 1.129401 0.173782 1.012358 0.096 Uiso 1 1 calc R U . . .
H50B H 1.030628 0.274551 0.981956 0.096 Uiso 1 1 calc R U . . .
C52 C 1.1573(8) 0.0211(8) 0.9470(5) 0.0818(19) Uani 1 1 d . U . . .
H52A H 1.192690 -0.011748 0.985438 0.098 Uiso 1 1 calc R U . . .
H52B H 1.134175 -0.029387 0.938004 0.098 Uiso 1 1 calc R U . . .
C32 C 0.7506(9) 0.0505(8) 0.8741(4) 0.0778(18) Uani 1 1 d . U . . .
H32A H 0.740356 -0.011312 0.901260 0.093 Uiso 1 1 calc R U . . .
H32B H 0.817599 0.048258 0.882034 0.093 Uiso 1 1 calc R U . . .
C27 C 0.5622(8) 0.1565(7) 0.8052(4) 0.0682(15) Uani 1 1 d . U . . .
H27 H 0.494819 0.159812 0.795789 0.082 Uiso 1 1 calc R U . . .
C54 C 1.2739(8) 0.1194(8) 0.9051(5) 0.0784(18) Uani 1 1 d . U . . .
H54A H 1.311435 0.087917 0.942705 0.094 Uiso 1 1 calc R U . . .
H54B H 1.324902 0.132995 0.868638 0.094 Uiso 1 1 calc R U . . .
C8 C 0.7109(9) 0.7119(9) 0.9323(4) 0.0812(18) Uani 1 1 d . U . . .
H8 H 0.729465 0.768629 0.938244 0.097 Uiso 1 1 calc R U . . .
C10 C 0.7646(9) 0.6089(9) 0.9787(5) 0.0847(19) Uani 1 1 d . U . . .
H10A H 0.843841 0.584725 0.970953 0.102 Uiso 1 1 calc R U . . .
H10B H 0.737350 0.625196 1.022770 0.102 Uiso 1 1 calc R U . . .
C9 C 0.5884(10) 0.7538(9) 0.9440(5) 0.094(2) Uani 1 1 d . U . . .
H9A H 0.555581 0.818140 0.912794 0.113 Uiso 1 1 calc R U . . .
H9B H 0.558766 0.774549 0.987007 0.113 Uiso 1 1 calc R U . . .
C31 C 0.6590(8) 0.0482(7) 0.7903(5) 0.0741(17) Uani 1 1 d . U . . .
H31A H 0.645065 -0.012061 0.816731 0.089 Uiso 1 1 calc R U . . .
H31B H 0.667069 0.041499 0.745277 0.089 Uiso 1 1 calc R U . . .
C49 C 1.1745(8) 0.2258(8) 0.9174(4) 0.0739(17) Uani 1 1 d . U . . .
H49 H 1.197914 0.276258 0.927213 0.089 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
Sm1 Pd1 2.8468(5) . ?
Sm1 P2 3.0100(13) . ?
Sm1 P1 3.0230(14) . ?
Sm1 P3 2.8487(15) . ?
Sm1 N2 2.319(4) . ?
Sm1 N1 2.303(5) . ?
Sm1 N3 2.354(5) . ?
Pd1 P2 2.3616(14) . ?
Pd1 P1 2.3694(14) . ?
Pd1 C69 2.243(6) . ?
Pd1 C68 2.244(6) . ?
P2 N2 1.651(5) . ?
P2 C33 1.841(6) . ?
P2 C39 1.843(6) . ?
P1 N1 1.655(5) . ?
P1 C11 1.841(6) . ?
P1 C17 1.823(6) . ?
P3 N3 1.657(5) . ?
P3 C55 1.828(7) . ?
P3 C61 1.836(7) . ?
N2 C23 1.480(8) . ?
N1 C1 1.469(8) . ?
N3 C45 1.498(8) . ?
C33 C34 1.386(9) . ?
C33 C38 1.394(8) . ?
C11 C12 1.393(9) . ?
C11 C16 1.377(9) . ?
C23 C26 1.546(10) . ?
C23 C29 1.514(11) . ?
C23 C24 1.513(10) . ?
C69 H69 0.9800 . ?
C69 C70 1.503(9) . ?
C69 C68 1.372(8) . ?
C17 C22 1.404(10) . ?
C17 C18 1.401(10) . ?
C39 C40 1.372(10) . ?
C39 C44 1.404(9) . ?
C55 C60 1.374(10) . ?
C55 C56 1.379(10) . ?
C61 C66 1.364(10) . ?
C61 C62 1.384(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(9) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C67 1.551(8) 2_766 ?
C45 C46 1.528(11) . ?
C45 C51 1.533(11) . ?
C45 C48 1.538(10) . ?
C38 H38 0.9300 . ?
C38 C37 1.381(9) . ?
C68 H68 0.9800 . ?
C68 C67 1.507(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.401(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.409(9) . ?
C1 C4 1.511(12) . ?
C1 C7 1.527(11) . ?
C1 C2 1.552(12) . ?
C44 H44 0.9300 . ?
C44 C43 1.392(10) . ?
C16 H16 0.9300 . ?
C16 C15 1.370(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.394(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.527(12) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C60 H60 0.9300 . ?
C60 C59 1.387(11) . ?
C37 H37 0.9300 . ?
C37 C36 1.381(10) . ?
C66 H66 0.9300 . ?
C66 C65 1.402(10) . ?
C62 H62 0.9300 . ?
C62 C63 1.385(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.353(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.547(11) . ?
C36 H36 0.9300 . ?
C36 C35 1.371(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.387(11) . ?
C35 H35 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.419(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.357(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.533(11) . ?
C65 H65 0.9300 . ?
C65 C64 1.356(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.551(11) . ?
C43 H43 0.9300 . ?
C43 C42 1.361(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.558(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C53 1.540(11) . ?
C42 H42 0.9300 . ?
C15 H15 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.559(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.561(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(13) . ?
C57 H57 0.9300 . ?
C57 C58 1.353(12) . ?
C21 H21 0.9300 . ?
C21 C20 1.318(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.525(12) . ?
C63 H63 0.9300 . ?
C63 C64 1.356(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C25 1.521(13) . ?
C28 C27 1.522(13) . ?
C20 H20 0.9300 . ?
C3 H3 0.9800 . ?
C3 C6 1.568(14) . ?
C3 C9 1.510(15) . ?
C53 H53 0.9800 . ?
C53 C52 1.507(14) . ?
C53 C54 1.527(14) . ?
C59 H59 0.9300 . ?
C59 C58 1.389(12) . ?
C47 H47 0.9800 . ?
C47 C50 1.505(14) . ?
C47 C52 1.513(13) . ?
C5 H5 0.9800 . ?
C5 C6 1.481(14) . ?
C5 C10 1.510(14) . ?
C25 H25 0.9800 . ?
C25 C32 1.495(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C58 H58 0.9300 . ?
C64 H64 0.9300 . ?
C30 H30 0.9800 . ?
C30 C32 1.526(13) . ?
C30 C31 1.475(14) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.512(14) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C31 1.515(13) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C49 1.501(13) . ?
C8 H8 0.9800 . ?
C8 C10 1.513(14) . ?
C8 C9 1.492(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C49 H49 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
Pd1 Sm1 P2 47.46(3) . . ?
Pd1 Sm1 P1 47.50(3) . . ?
Pd1 Sm1 P3 92.78(3) . . ?
P2 Sm1 P1 85.12(4) . . ?
P3 Sm1 P2 103.69(4) . . ?
P3 Sm1 P1 114.14(4) . . ?
N2 Sm1 Pd1 79.59(12) . . ?
N2 Sm1 P2 32.98(12) . . ?
N2 Sm1 P1 106.89(12) . . ?
N2 Sm1 P3 114.69(12) . . ?
N2 Sm1 N3 120.10(17) . . ?
N1 Sm1 Pd1 79.99(12) . . ?
N1 Sm1 P2 109.21(13) . . ?
N1 Sm1 P1 32.81(13) . . ?
N1 Sm1 P3 125.84(13) . . ?
N1 Sm1 N2 116.43(17) . . ?
N1 Sm1 N3 119.92(17) . . ?
N3 Sm1 Pd1 127.95(13) . . ?
N3 Sm1 P2 129.11(12) . . ?
N3 Sm1 P1 131.46(13) . . ?
N3 Sm1 P3 35.55(13) . . ?
P2 Pd1 Sm1 69.90(3) . . ?
P2 Pd1 P1 119.20(5) . . ?
P1 Pd1 Sm1 70.15(4) . . ?
C69 Pd1 Sm1 143.34(16) . . ?
C69 Pd1 P2 104.80(15) . . ?
C69 Pd1 P1 134.06(16) . . ?
C69 Pd1 C68 35.6(2) . . ?
C68 Pd1 Sm1 136.53(18) . . ?
C68 Pd1 P2 140.39(17) . . ?
C68 Pd1 P1 99.69(17) . . ?
Pd1 P2 Sm1 62.64(3) . . ?
N2 P2 Sm1 49.86(16) . . ?
N2 P2 Pd1 110.98(17) . . ?
N2 P2 C33 108.9(3) . . ?
N2 P2 C39 113.7(3) . . ?
C33 P2 Sm1 122.93(19) . . ?
C33 P2 Pd1 118.6(2) . . ?
C33 P2 C39 101.5(3) . . ?
C39 P2 Sm1 135.2(2) . . ?
C39 P2 Pd1 102.8(2) . . ?
Pd1 P1 Sm1 62.35(3) . . ?
N1 P1 Sm1 48.93(16) . . ?
N1 P1 Pd1 110.72(17) . . ?
N1 P1 C11 110.1(3) . . ?
N1 P1 C17 111.7(3) . . ?
C11 P1 Sm1 132.5(2) . . ?
C11 P1 Pd1 108.9(2) . . ?
C17 P1 Sm1 126.4(2) . . ?
C17 P1 Pd1 114.6(2) . . ?
C17 P1 C11 100.3(3) . . ?
N3 P3 Sm1 55.69(17) . . ?
N3 P3 C55 112.7(3) . . ?
N3 P3 C61 113.6(3) . . ?
C55 P3 Sm1 129.1(2) . . ?
C55 P3 C61 103.1(3) . . ?
C61 P3 Sm1 127.5(2) . . ?
P2 N2 Sm1 97.2(2) . . ?
C23 N2 Sm1 127.0(4) . . ?
C23 N2 P2 131.4(4) . . ?
P1 N1 Sm1 98.3(2) . . ?
C1 N1 Sm1 129.4(4) . . ?
C1 N1 P1 130.8(5) . . ?
P3 N3 Sm1 88.8(2) . . ?
C45 N3 Sm1 140.4(4) . . ?
C45 N3 P3 128.6(4) . . ?
C34 C33 P2 117.1(4) . . ?
C34 C33 C38 117.6(6) . . ?
C38 C33 P2 125.3(5) . . ?
C12 C11 P1 123.1(5) . . ?
C16 C11 P1 117.9(5) . . ?
C16 C11 C12 118.7(6) . . ?
N2 C23 C26 114.0(5) . . ?
N2 C23 C29 111.6(6) . . ?
N2 C23 C24 108.0(5) . . ?
C29 C23 C26 108.4(6) . . ?
C24 C23 C26 106.7(6) . . ?
C24 C23 C29 107.9(6) . . ?
Pd1 C69 H69 112.1 . . ?
C70 C69 Pd1 118.2(4) . . ?
C70 C69 H69 112.1 . . ?
C68 C69 Pd1 72.2(3) . . ?
C68 C69 H69 112.1 . . ?
C68 C69 C70 124.3(6) . . ?
C22 C17 P1 120.0(5) . . ?
C18 C17 P1 122.1(6) . . ?
C18 C17 C22 117.2(6) . . ?
C40 C39 P2 122.9(5) . . ?
C40 C39 C44 118.9(6) . . ?
C44 C39 P2 117.6(5) . . ?
C60 C55 P3 116.1(5) . . ?
C60 C55 C56 118.6(7) . . ?
C56 C55 P3 125.3(6) . . ?
C66 C61 P3 121.0(6) . . ?
C66 C61 C62 118.5(7) . . ?
C62 C61 P3 120.1(6) . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(6) . . ?
C35 C34 H34 119.3 . . ?
C69 C70 H70A 108.7 . . ?
C69 C70 H70B 108.7 . . ?
C69 C70 C67 114.2(5) . 2_766 ?
H70A C70 H70B 107.6 . . ?
C67 C70 H70A 108.7 2_766 . ?
C67 C70 H70B 108.7 2_766 . ?
N3 C45 C46 107.0(6) . . ?
N3 C45 C51 114.2(6) . . ?
N3 C45 C48 109.4(6) . . ?
C46 C45 C51 108.8(7) . . ?
C46 C45 C48 108.3(7) . . ?
C51 C45 C48 108.9(6) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 120.9(6) . . ?
C37 C38 H38 119.5 . . ?
Pd1 C68 H68 114.3 . . ?
C69 C68 Pd1 72.1(3) . . ?
C69 C68 H68 114.3 . . ?
C69 C68 C67 122.9(6) . . ?
C67 C68 Pd1 111.8(4) . . ?
C67 C68 H68 114.3 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(7) . . ?
C13 C12 H12 120.4 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(7) . . ?
C41 C40 H40 120.0 . . ?
N1 C1 C4 107.0(6) . . ?
N1 C1 C7 114.1(6) . . ?
N1 C1 C2 112.4(6) . . ?
C4 C1 C7 108.2(7) . . ?
C4 C1 C2 106.5(7) . . ?
C7 C1 C2 108.2(7) . . ?
C39 C44 H44 120.4 . . ?
C43 C44 C39 119.3(7) . . ?
C43 C44 H44 120.4 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.7(7) . . ?
C15 C16 H16 119.7 . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.4(8) . . ?
C21 C22 H22 119.3 . . ?
C1 C4 H4A 108.9 . . ?
C1 C4 H4B 108.9 . . ?
C1 C4 C5 113.5(8) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C70 C67 H67A 109.0 2_766 . ?
C70 C67 H67B 109.0 2_766 . ?
C68 C67 C70 113.0(5) . 2_766 ?
C68 C67 H67A 109.0 . . ?
C68 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C55 C60 H60 119.2 . . ?
C55 C60 C59 121.7(7) . . ?
C59 C60 H60 119.2 . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.4(6) . . ?
C36 C37 H37 119.8 . . ?
C61 C66 H66 119.8 . . ?
C61 C66 C65 120.4(8) . . ?
C65 C66 H66 119.8 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.3(8) . . ?
C63 C62 H62 119.4 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(7) . . ?
C42 C41 H41 119.8 . . ?
C23 C26 H26A 109.6 . . ?
C23 C26 H26B 109.6 . . ?
C23 C26 C27 110.2(6) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C37 C36 H36 120.3 . . ?
C35 C36 C37 119.5(6) . . ?
C35 C36 H36 120.3 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(7) . . ?
C57 C56 H56 120.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(7) . . ?
C36 C35 H35 119.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(8) . . ?
C19 C18 H18 120.1 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(7) . . ?
C14 C13 H13 119.6 . . ?
C23 C29 H29A 109.4 . . ?
C23 C29 H29B 109.4 . . ?
C23 C29 C30 111.3(7) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C66 C65 H65 120.3 . . ?
C64 C65 C66 119.5(9) . . ?
C64 C65 H65 120.3 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(7) . . ?
C15 C14 H14 120.3 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C45 C46 C47 110.0(7) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.1(7) . . ?
C42 C43 H43 119.5 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C23 C24 C25 113.0(7) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 C53 110.9(7) . . ?
H51A C51 H51B 108.1 . . ?
C53 C51 H51A 109.5 . . ?
C53 C51 H51B 109.5 . . ?
C41 C42 C43 120.1(7) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 121.1(7) . . ?
C14 C15 H15 119.5 . . ?
C45 C48 H48A 109.8 . . ?
C45 C48 H48B 109.8 . . ?
C45 C48 C49 109.3(7) . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
C1 C7 H7A 109.7 . . ?
C1 C7 H7B 109.7 . . ?
C1 C7 C8 109.7(7) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(8) . . ?
C20 C19 H19 120.2 . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.9(8) . . ?
C58 C57 H57 119.1 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(9) . . ?
C20 C21 H21 119.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.7(8) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C62 C63 H63 120.6 . . ?
C64 C63 C62 118.9(8) . . ?
C64 C63 H63 120.6 . . ?
H28A C28 H28B 108.3 . . ?
C25 C28 H28A 109.9 . . ?
C25 C28 H28B 109.9 . . ?
C25 C28 C27 109.1(8) . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.7(8) . . ?
C21 C20 H20 119.2 . . ?
C2 C3 H3 109.3 . . ?
C2 C3 C6 109.5(8) . . ?
C6 C3 H3 109.3 . . ?
C9 C3 C2 109.3(8) . . ?
C9 C3 H3 109.3 . . ?
C9 C3 C6 110.1(9) . . ?
C51 C53 H53 110.2 . . ?
C52 C53 C51 108.6(8) . . ?
C52 C53 H53 110.2 . . ?
C52 C53 C54 109.0(9) . . ?
C54 C53 C51 108.7(8) . . ?
C54 C53 H53 110.2 . . ?
C60 C59 H59 120.5 . . ?
C60 C59 C58 119.1(8) . . ?
C58 C59 H59 120.5 . . ?
C46 C47 H47 109.7 . . ?
C50 C47 C46 109.9(8) . . ?
C50 C47 H47 109.7 . . ?
C50 C47 C52 108.8(9) . . ?
C52 C47 C46 108.9(8) . . ?
C52 C47 H47 109.7 . . ?
C4 C5 H5 110.3 . . ?
C6 C5 C4 109.6(8) . . ?
C6 C5 H5 110.3 . . ?
C6 C5 C10 106.9(9) . . ?
C10 C5 C4 109.3(8) . . ?
C10 C5 H5 110.3 . . ?
C24 C25 H25 110.2 . . ?
C28 C25 C24 106.7(7) . . ?
C28 C25 H25 110.2 . . ?
C32 C25 C24 106.8(8) . . ?
C32 C25 C28 112.5(8) . . ?
C32 C25 H25 110.2 . . ?
C3 C6 H6A 109.7 . . ?
C3 C6 H6B 109.7 . . ?
C5 C6 C3 109.7(9) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C57 C58 C59 119.1(8) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C65 C64 H64 119.3 . . ?
C63 C64 C65 121.5(8) . . ?
C63 C64 H64 119.3 . . ?
C29 C30 H30 109.6 . . ?
C32 C30 C29 108.1(8) . . ?
C32 C30 H30 109.6 . . ?
C31 C30 C29 110.1(8) . . ?
C31 C30 H30 109.6 . . ?
C31 C30 C32 109.8(8) . . ?
C47 C50 H50A 109.7 . . ?
C47 C50 H50B 109.7 . . ?
C47 C50 C49 110.0(8) . . ?
H50A C50 H50B 108.2 . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
C53 C52 C47 111.3(8) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C47 C52 H52A 109.4 . . ?
C47 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C25 C32 C30 110.4(8) . . ?
C25 C32 H32A 109.6 . . ?
C25 C32 H32B 109.6 . . ?
C30 C32 H32A 109.6 . . ?
C30 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C26 C27 H27 109.5 . . ?
C28 C27 C26 108.3(7) . . ?
C28 C27 H27 109.5 . . ?
C31 C27 C26 109.6(7) . . ?
C31 C27 C28 110.3(8) . . ?
C31 C27 H27 109.5 . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C49 C54 C53 110.1(8) . . ?
C49 C54 H54A 109.6 . . ?
C49 C54 H54B 109.6 . . ?
C7 C8 H8 109.0 . . ?
C10 C8 C7 108.5(8) . . ?
C10 C8 H8 109.0 . . ?
C9 C8 C7 110.0(8) . . ?
C9 C8 H8 109.0 . . ?
C9 C8 C10 111.2(9) . . ?
C5 C10 C8 111.1(9) . . ?
C5 C10 H10A 109.4 . . ?
C5 C10 H10B 109.4 . . ?
C8 C10 H10A 109.4 . . ?
C8 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C3 C9 H9A 110.0 . . ?
C3 C9 H9B 110.0 . . ?
C8 C9 C3 108.2(9) . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C30 C31 C27 110.9(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C48 C49 H49 109.3 . . ?
C50 C49 C48 109.4(7) . . ?
C50 C49 H49 109.3 . . ?
C54 C49 C48 109.5(8) . . ?
C54 C49 C50 110.0(8) . . ?
C54 C49 H49 109.3 . . ?

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
Sm1 P2 N2 C23 -156.6(6) . . . . ?
Sm1 P2 C33 C34 -23.8(6) . . . . ?
Sm1 P2 C33 C38 154.7(5) . . . . ?
Sm1 P2 C39 C40 -38.3(7) . . . . ?
Sm1 P2 C39 C44 133.4(4) . . . . ?
Sm1 P1 N1 C1 -166.6(7) . . . . ?
Sm1 P1 C11 C12 137.8(5) . . . . ?
Sm1 P1 C11 C16 -37.0(7) . . . . ?
Sm1 P1 C17 C22 142.4(5) . . . . ?
Sm1 P1 C17 C18 -27.6(7) . . . . ?
Sm1 P3 N3 C45 -165.7(6) . . . . ?
Sm1 P3 C55 C60 -17.5(7) . . . . ?
Sm1 P3 C55 C56 162.4(6) . . . . ?
Sm1 P3 C61 C66 -46.1(6) . . . . ?
Sm1 P3 C61 C62 126.3(5) . . . . ?
Sm1 N2 C23 C26 164.7(5) . . . . ?
Sm1 N2 C23 C29 -72.0(7) . . . . ?
Sm1 N2 C23 C24 46.4(8) . . . . ?
Sm1 N1 C1 C4 23.5(8) . . . . ?
Sm1 N1 C1 C7 143.2(6) . . . . ?
Sm1 N1 C1 C2 -93.1(7) . . . . ?
Sm1 N3 C45 C46 42.0(9) . . . . ?
Sm1 N3 C45 C51 162.5(6) . . . . ?
Sm1 N3 C45 C48 -75.1(9) . . . . ?
Pd1 P2 N2 Sm1 -14.7(2) . . . . ?
Pd1 P2 N2 C23 -171.4(5) . . . . ?
Pd1 P2 C33 C34 50.5(5) . . . . ?
Pd1 P2 C33 C38 -131.0(5) . . . . ?
Pd1 P2 C39 C40 -102.2(5) . . . . ?
Pd1 P2 C39 C44 69.5(5) . . . . ?
Pd1 P1 N1 Sm1 9.0(2) . . . . ?
Pd1 P1 N1 C1 -157.6(5) . . . . ?
Pd1 P1 C11 C12 -152.8(6) . . . . ?
Pd1 P1 C11 C16 32.4(6) . . . . ?
Pd1 P1 C17 C22 69.6(6) . . . . ?
Pd1 P1 C17 C18 -100.4(6) . . . . ?
Pd1 C69 C70 C67 -153.8(4) . . . 2_766 ?
Pd1 C69 C68 C67 104.8(6) . . . . ?
Pd1 C68 C67 C70 161.2(4) . . . 2_766 ?
P2 N2 C23 C26 -44.8(9) . . . . ?
P2 N2 C23 C29 78.5(7) . . . . ?
P2 N2 C23 C24 -163.1(5) . . . . ?
P2 C33 C34 C35 -179.3(5) . . . . ?
P2 C33 C38 C37 -179.8(5) . . . . ?
P2 C39 C40 C41 174.5(5) . . . . ?
P2 C39 C44 C43 -175.5(5) . . . . ?
P1 N1 C1 C4 -173.8(5) . . . . ?
P1 N1 C1 C7 -54.2(9) . . . . ?
P1 N1 C1 C2 69.6(8) . . . . ?
P1 C11 C12 C13 -171.6(6) . . . . ?
P1 C11 C16 C15 173.9(6) . . . . ?
P1 C17 C22 C21 -171.9(7) . . . . ?
P1 C17 C18 C19 170.7(6) . . . . ?
P3 N3 C45 C46 -160.8(5) . . . . ?
P3 N3 C45 C51 -40.2(9) . . . . ?
P3 N3 C45 C48 82.1(8) . . . . ?
P3 C55 C60 C59 179.7(7) . . . . ?
P3 C55 C56 C57 -178.7(7) . . . . ?
P3 C61 C66 C65 176.0(5) . . . . ?
P3 C61 C62 C63 -175.2(6) . . . . ?
N2 P2 C33 C34 -77.7(5) . . . . ?
N2 P2 C33 C38 100.9(6) . . . . ?
N2 P2 C39 C40 17.8(6) . . . . ?
N2 P2 C39 C44 -170.5(5) . . . . ?
N2 C23 C26 C27 -177.7(6) . . . . ?
N2 C23 C29 C30 175.8(7) . . . . ?
N2 C23 C24 C25 -177.9(7) . . . . ?
N1 P1 C11 C12 85.6(6) . . . . ?
N1 P1 C11 C16 -89.2(6) . . . . ?
N1 P1 C17 C22 -163.5(5) . . . . ?
N1 P1 C17 C18 26.6(7) . . . . ?
N1 C1 C4 C5 -179.3(7) . . . . ?
N1 C1 C7 C8 -177.7(7) . . . . ?
N1 C1 C2 C3 175.5(7) . . . . ?
N3 P3 C55 C60 -80.9(6) . . . . ?
N3 P3 C55 C56 98.9(7) . . . . ?
N3 P3 C61 C66 17.8(6) . . . . ?
N3 P3 C61 C62 -169.8(5) . . . . ?
N3 C45 C46 C47 -177.5(7) . . . . ?
N3 C45 C51 C53 -178.5(7) . . . . ?
N3 C45 C48 C49 176.3(7) . . . . ?
C33 P2 N2 Sm1 117.6(2) . . . . ?
C33 P2 N2 C23 -39.1(6) . . . . ?
C33 P2 C39 C40 134.6(5) . . . . ?
C33 P2 C39 C44 -53.7(5) . . . . ?
C33 C34 C35 C36 -0.4(11) . . . . ?
C33 C38 C37 C36 -1.3(11) . . . . ?
C11 P1 N1 Sm1 129.5(2) . . . . ?
C11 P1 N1 C1 -37.1(6) . . . . ?
C11 P1 C17 C22 -46.8(6) . . . . ?
C11 P1 C17 C18 143.2(6) . . . . ?
C11 C12 C13 C14 -4.0(13) . . . . ?
C11 C16 C15 C14 -0.2(13) . . . . ?
C23 C26 C27 C28 62.4(9) . . . . ?
C23 C26 C27 C31 -58.0(9) . . . . ?
C23 C29 C30 C32 -60.5(10) . . . . ?
C23 C29 C30 C31 59.4(10) . . . . ?
C23 C24 C25 C28 -61.3(10) . . . . ?
C23 C24 C25 C32 59.3(10) . . . . ?
C69 C68 C67 C70 79.0(8) . . . 2_766 ?
C17 P1 N1 Sm1 -120.0(3) . . . . ?
C17 P1 N1 C1 73.4(6) . . . . ?
C17 P1 C11 C12 -32.1(7) . . . . ?
C17 P1 C11 C16 153.0(6) . . . . ?
C17 C22 C21 C20 1.4(14) . . . . ?
C17 C18 C19 C20 0.6(13) . . . . ?
C39 P2 N2 Sm1 -130.0(2) . . . . ?
C39 P2 N2 C23 73.3(6) . . . . ?
C39 P2 C33 C34 162.1(5) . . . . ?
C39 P2 C33 C38 -19.4(6) . . . . ?
C39 C40 C41 C42 -0.4(11) . . . . ?
C39 C44 C43 C42 1.4(11) . . . . ?
C55 P3 N3 Sm1 122.8(3) . . . . ?
C55 P3 N3 C45 -43.0(6) . . . . ?
C55 P3 C61 C66 140.1(6) . . . . ?
C55 P3 C61 C62 -47.5(6) . . . . ?
C55 C60 C59 C58 0.1(14) . . . . ?
C55 C56 C57 C58 -2.2(14) . . . . ?
C61 P3 N3 Sm1 -120.4(2) . . . . ?
C61 P3 N3 C45 73.9(6) . . . . ?
C61 P3 C55 C60 156.2(6) . . . . ?
C61 P3 C55 C56 -24.0(8) . . . . ?
C61 C66 C65 C64 -1.8(11) . . . . ?
C61 C62 C63 C64 -0.1(12) . . . . ?
C34 C33 C38 C37 -1.2(10) . . . . ?
C70 C69 C68 Pd1 -112.5(6) . . . . ?
C70 C69 C68 C67 -7.7(10) . . . . ?
C45 C46 C47 C50 59.9(10) . . . . ?
C45 C46 C47 C52 -59.2(10) . . . . ?
C45 C51 C53 C52 59.1(11) . . . . ?
C45 C51 C53 C54 -59.4(10) . . . . ?
C45 C48 C49 C50 -60.5(10) . . . . ?
C45 C48 C49 C54 60.2(10) . . . . ?
C38 C33 C34 C35 2.1(10) . . . . ?
C38 C37 C36 C35 3.0(11) . . . . ?
C68 C69 C70 C67 -66.9(8) . . . 2_766 ?
C12 C11 C16 C15 -1.2(12) . . . . ?
C12 C13 C14 C15 2.6(14) . . . . ?
C40 C39 C44 C43 -3.5(10) . . . . ?
C40 C41 C42 C43 -1.8(11) . . . . ?
C1 C4 C5 C6 60.5(11) . . . . ?
C1 C4 C5 C10 -56.4(11) . . . . ?
C1 C7 C8 C10 61.1(11) . . . . ?
C1 C7 C8 C9 -60.7(11) . . . . ?
C1 C2 C3 C6 -59.6(11) . . . . ?
C1 C2 C3 C9 61.1(11) . . . . ?
C44 C39 C40 C41 3.0(10) . . . . ?
C44 C43 C42 C41 1.3(12) . . . . ?
C16 C11 C12 C13 3.2(11) . . . . ?
C22 C17 C18 C19 0.5(11) . . . . ?
C22 C21 C20 C19 -0.3(15) . . . . ?
C4 C1 C7 C8 -58.7(9) . . . . ?
C4 C1 C2 C3 58.5(9) . . . . ?
C4 C5 C6 C3 -57.5(11) . . . . ?
C4 C5 C10 C8 57.2(11) . . . . ?
C60 C55 C56 C57 1.2(12) . . . . ?
C60 C59 C58 C57 -1.2(15) . . . . ?
C37 C36 C35 C34 -2.2(11) . . . . ?
C66 C61 C62 C63 -2.6(10) . . . . ?
C66 C65 C64 C63 -0.9(12) . . . . ?
C62 C61 C66 C65 3.5(10) . . . . ?
C62 C63 C64 C65 1.8(13) . . . . ?
C26 C23 C29 C30 -57.8(9) . . . . ?
C26 C23 C24 C25 59.1(9) . . . . ?
C26 C27 C31 C30 59.1(10) . . . . ?
C56 C55 C60 C59 -0.2(12) . . . . ?
C56 C57 C58 C59 2.2(15) . . . . ?
C18 C17 C22 C21 -1.5(11) . . . . ?
C18 C19 C20 C21 -0.7(15) . . . . ?
C13 C14 C15 C16 -0.5(14) . . . . ?
C29 C23 C26 C27 57.3(8) . . . . ?
C29 C23 C24 C25 -57.2(9) . . . . ?
C29 C30 C32 C25 62.8(10) . . . . ?
C29 C30 C31 C27 -59.2(10) . . . . ?
C46 C45 C51 C53 -59.0(9) . . . . ?
C46 C45 C48 C49 59.9(9) . . . . ?
C46 C47 C50 C49 -59.8(10) . . . . ?
C46 C47 C52 C53 60.2(11) . . . . ?
C24 C23 C26 C27 -58.7(9) . . . . ?
C24 C23 C29 C30 57.4(9) . . . . ?
C24 C25 C32 C30 -60.9(10) . . . . ?
C51 C45 C46 C47 58.6(9) . . . . ?
C51 C45 C48 C49 -58.2(9) . . . . ?
C51 C53 C52 C47 -59.9(11) . . . . ?
C51 C53 C54 C49 60.5(10) . . . . ?
C48 C45 C46 C47 -59.6(9) . . . . ?
C48 C45 C51 C53 58.9(9) . . . . ?
C7 C1 C4 C5 57.4(10) . . . . ?
C7 C1 C2 C3 -57.6(10) . . . . ?
C7 C8 C10 C5 -60.3(11) . . . . ?
C7 C8 C9 C3 62.7(11) . . . . ?
C2 C1 C4 C5 -58.8(10) . . . . ?
C2 C1 C7 C8 56.3(9) . . . . ?
C2 C3 C6 C5 58.9(12) . . . . ?
C2 C3 C9 C8 -63.0(11) . . . . ?
C28 C25 C32 C30 55.9(10) . . . . ?
C28 C27 C31 C30 -60.1(9) . . . . ?
C53 C54 C49 C48 -61.3(10) . . . . ?
C53 C54 C49 C50 59.0(10) . . . . ?
C47 C50 C49 C48 60.2(10) . . . . ?
C47 C50 C49 C54 -60.1(10) . . . . ?
C25 C28 C27 C26 -64.0(10) . . . . ?
C25 C28 C27 C31 56.0(9) . . . . ?
C6 C3 C9 C8 57.3(10) . . . . ?
C6 C5 C10 C8 -61.3(10) . . . . ?
C50 C47 C52 C53 -59.6(10) . . . . ?
C52 C53 C54 C49 -57.7(9) . . . . ?
C52 C47 C50 C49 59.4(10) . . . . ?
C32 C30 C31 C27 59.7(10) . . . . ?
C27 C28 C25 C24 61.6(10) . . . . ?
C27 C28 C25 C32 -55.2(10) . . . . ?
C54 C53 C52 C47 58.4(10) . . . . ?
C10 C5 C6 C3 60.9(10) . . . . ?
C10 C8 C9 C3 -57.6(10) . . . . ?
C9 C3 C6 C5 -61.3(11) . . . . ?
C9 C8 C10 C5 60.8(11) . . . . ?
C31 C30 C32 C25 -57.4(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.842 0.500 0.000 625.6 35.5 ?
2 0.220 0.613 0.546 13.3 0.0 ?
3 0.500 0.000 0.500 250.0 26.4 ?
4 0.500 0.000 0.000 42.5 0.0 ?
5 0.780 0.387 0.454 13.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_20200810a           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note
RESPONSE: These low angle reflections are probably missing due to the
 beam stop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_201020d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2162013'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2020-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H75 N3 P3 Yb, C11.43 H22.86 K0.54 O4.63, C8.57 H17.14 K0.46 O3.37'
_chemical_formula_sum            'C86 H115 K N3 O8 P3 Yb'
_chemical_formula_weight         1623.85
_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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      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                   13.595(4)
_cell_length_b                   26.411(7)
_cell_length_c                   26.469(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.664(4)
_cell_angle_gamma                90
_cell_volume                     9340(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9260
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.383
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1449 before and 0.0927 after correction. The Ratio of minimum to maximum transmission is 0.3739. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64432
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.524
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11113
_reflns_number_total             16409
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         3.378
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         16409
_refine_ls_number_restraints     917
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.1104
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+125.5553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2723
_refine_ls_wR_factor_ref         0.2993
_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
 C78-O1 = O1-C67
 1.43 with sigma of 0.02
 C68-O2 = O2-C69
 1.43 with sigma of 0.02
 C70-O3 = O3-C71
 1.43 with sigma of 0.02
 C72-O4 = O4-C73
 1.43 with sigma of 0.02
 C74-O5 = O5-C75
 1.43 with sigma of 0.02
 C76-O6 = O6-C77
 1.43 with sigma of 0.02
 C77-C78 = C68-C67 = C70-C69 = C72-C71 = C73-C74 = C76-C75
 1.54 with sigma of 0.01
 C78A-O1A = O1A-C67A
 1.43 with sigma of 0.02
 C68A-O2A = O2A-C69A
 1.43 with sigma of 0.02
 C70A-O3A = O3A-C71A
 1.43 with sigma of 0.02
 C72A-O4A = O4A-C73A
 1.43 with sigma of 0.02
 C74A-O5A = O5A-C75A
 1.43 with sigma of 0.02
 C76A-O6A = O6A-C77A
 1.43 with sigma of 0.02
 C78A-C77A = C68A-C67A = C70A-C69A = C72A-C71A = C74A-C73A = C76A-C75A
 1.54 with sigma of 0.01
 C82-O7 = O7-C79
 1.43 with sigma of 0.02
 C79-C80 = C80-C81
 1.54 with sigma of 0.02
 C80-C81 = C81-C82
 1.54 with sigma of 0.02
 C83-O8 = O8-C86
 1.43 with sigma of 0.02
 C86-C85 = C85-C84
 1.54 with sigma of 0.02
 C85-C84 = C84-C83
 1.54 with sigma of 0.02
 C86A-O8A = O8A-C83A
 1.43 with sigma of 0.02
 C82A-O7A = O7A-C79A
 1.43 with sigma of 0.02
 C82A-C81A = C81A-C80A
 1.54 with sigma of 0.02
 C81A-C80A = C80A-C79A
 1.54 with sigma of 0.02
 C86A-C85A = C85A-C84A
 1.54 with sigma of 0.02
 C83A-C84A = C84A-C85A
 1.54 with sigma of 0.02
 C78-C67
 2.336 with sigma of 0.04
 C68-C69
 2.336 with sigma of 0.04
 C70-C71
 2.336 with sigma of 0.04
 C72-C73
 2.336 with sigma of 0.04
 C74-C75
 2.336 with sigma of 0.04
 C76-C77
 2.336 with sigma of 0.04
 C78A-C67A
 2.336 with sigma of 0.04
 C68A-C69A
 2.336 with sigma of 0.04
 C70A-C71A
 2.336 with sigma of 0.04
 C72A-C73A
 2.336 with sigma of 0.04
 C74A-C75A
 2.336 with sigma of 0.04
 C76A-C77A
 2.336 with sigma of 0.04
 C82-C79
 2.336 with sigma of 0.04
 C79-C81
 2.515 with sigma of 0.04
 C80-C82
 2.515 with sigma of 0.04
 C83-C86
 2.336 with sigma of 0.04
 C86-C84
 2.515 with sigma of 0.04
 C85-C83
 2.515 with sigma of 0.04
 C86A-C83A
 2.336 with sigma of 0.04
 C82A-C79A
 2.336 with sigma of 0.04
 C82A-C80A
 2.515 with sigma of 0.04
 C81A-C79A
 2.515 with sigma of 0.04
 C86A-C84A
 2.515 with sigma of 0.04
 C83A-C85A
 2.515 with sigma of 0.04
 K1-O7 \\sim K1A-O7A
 with sigma of 0.02
 K1-O8 \\sim K1A-O8A
 with sigma of 0.02
 O8A-C85A \\sim O8-C84
 with sigma of 0.02
 O8A-C84A \\sim O8-C85
 with sigma of 0.02
3. Rigid bond restraints
 C39, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O7A \\sim C79A \\sim C80A \\sim C81A \\sim C82A \\sim O7 \\sim C82 \\sim C81
\\sim C80 \\sim C79 \\sim O8 \\sim O8A \\sim C83A \\sim C86 \\sim C84A \\sim
C85 \\sim C86A \\sim C85A \\sim C84 \\sim C83: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
K1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(K1A) = Uanis(K1)
5. Rigid body (RIGU) restrains
 K1, O1A, O2A, O3A, O4A, O5A, O6A, C67A, C68A, C69A, C70A, C71A, C73A, C74A,
 C75A, C76A, C77A, C78A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 K1, O1, O2, O3, O4, O5, O6, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76,
 C77, C78
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 K1A, O1A, O2A, O3A, O4A, O5A, O6A, O7A, O8A, C67A, C68A, C69A, C70A, C71A,
 C72A, C73A, C74A, C75A, C76A, C77A, C78A, C79A, C80A, C81A, C82A, C83A, C84A,
 C85A, C86A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 K1, O1, O2, O3, O4, O5, O6, O7, O8, C67, C68, C69, C70, C71, C72, C73, C74,
 C75, C76, C77, C78, C79, C80, C81, C82, C83, C84, C85, C86
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(C67A)=Sof(H67C)=
 Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(C69A)=Sof(H69C)=Sof(H69D)=
 Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=Sof(H71C)=Sof(H71D)=Sof(C72A)=
 Sof(H72C)=Sof(H72D)=Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74C)=
 Sof(H74D)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76C)=Sof(H76D)=
 Sof(C77A)=Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78C)=Sof(H78D)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C67)=Sof(H67A)=Sof(H67B)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=
 Sof(H70B)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=Sof(H75B)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=
 Sof(H78B)=FVAR(1)
 Sof(K1A)=Sof(O7A)=Sof(O8A)=Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80C)=
 Sof(H80D)=Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82C)=Sof(H82D)=
 Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C85A)=
 Sof(H85C)=Sof(H85D)=Sof(C86A)=Sof(H86C)=Sof(H86D)=1-FVAR(2)
 Sof(K1)=Sof(O7)=Sof(O8)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=
 Sof(H80B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=
 Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=
 Sof(C86)=Sof(H86A)=Sof(H86B)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C15(H15), C17(H17), C22(H22), C37(H37), C39(H39), C44(H44), C59(H59),
 C61(H61), C66(H66)
7.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C36(H36A,H36B), C38(H38A,H38B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C58(H58A,H58B), C60(H60A,H60B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,
 H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B),
 C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B),
  C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,
 H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B),
 C86(H86A,H86B), C67A(H67C,H67D), C68A(H68C,H68D), C69A(H69C,H69D), C70A(H70C,
 H70D), C71A(H71C,H71D), C72A(H72C,H72D), C73A(H73C,H73D), C74A(H74C,H74D),
 C75A(H75C,H75D), C76A(H76C,H76D), C77A(H77C,H77D), C78A(H78C,H78D), C79A(H79C,
 H79D), C80A(H80C,H80D), C81A(H81C,H81D), C82A(H82C,H82D), C83A(H83C,H83D),
 C84A(H84C,H84D), C85A(H85C,H85D), C86A(H86C,H86D)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
7.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C7(C8,C9,C10,C11,C12), C23(C24,C25,C26,C27,C28), C29(C30,
 C31,C32,C33,C34), C45(C46,C47,C48,C49,C50), C51(C52,C53,C54,C55,C56)
;
_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 0.68516(4) 0.74528(2) 0.55023(2) 0.0524(2) Uani 1 1 d . . . . .
P1 P 0.8763(3) 0.70573(17) 0.59665(16) 0.0699(11) Uani 1 1 d . . . . .
P2 P 0.5996(2) 0.78010(13) 0.63551(13) 0.0527(8) Uani 1 1 d . . . . .
P3 P 0.5666(3) 0.66108(13) 0.50584(13) 0.0523(8) Uani 1 1 d . . . . .
N1 N 0.8543(8) 0.7389(4) 0.5438(4) 0.063(3) Uani 1 1 d . . . . .
N2 N 0.6354(8) 0.8172(4) 0.5922(4) 0.055(3) Uani 1 1 d . . . . .
N3 N 0.5696(8) 0.7172(4) 0.4784(4) 0.055(3) Uani 1 1 d . . . . .
C1 C 0.9311(9) 0.6420(3) 0.5875(4) 0.072(4) Uani 1 1 d . U . . .
C2 C 1.0283(8) 0.6274(5) 0.6086(4) 0.095(5) Uani 1 1 d G U . . .
H2 H 1.070531 0.649691 0.629560 0.114 Uiso 1 1 calc R . . . .
C3 C 1.0625(8) 0.5796(6) 0.5982(6) 0.137(9) Uani 1 1 d G . . . .
H3 H 1.127530 0.569890 0.612296 0.164 Uiso 1 1 calc R . . . .
C4 C 0.9994(11) 0.5464(4) 0.5669(6) 0.142(11) Uani 1 1 d G . . . .
H4 H 1.022285 0.514398 0.559931 0.170 Uiso 1 1 calc R . . . .
C5 C 0.9022(10) 0.5610(4) 0.5458(5) 0.125(8) Uani 1 1 d G . . . .
H5 H 0.860039 0.538707 0.524831 0.149 Uiso 1 1 calc R . . . .
C6 C 0.8681(7) 0.6088(5) 0.5562(5) 0.101(6) Uani 1 1 d G . . . .
H6 H 0.803036 0.618508 0.542094 0.122 Uiso 1 1 calc R . . . .
C7 C 0.9685(7) 0.7356(5) 0.6493(4) 0.078(5) Uani 1 1 d . . . . .
C8 C 0.9857(9) 0.7872(5) 0.6454(5) 0.089(5) Uani 1 1 d G . . . .
H8 H 0.960143 0.804377 0.615164 0.107 Uiso 1 1 calc R . . . .
C9 C 1.0412(10) 0.8132(5) 0.6868(7) 0.131(8) Uani 1 1 d G . . . .
H9 H 1.052706 0.847723 0.684201 0.157 Uiso 1 1 calc R . . . .
C10 C 1.0794(10) 0.7876(8) 0.7320(5) 0.153(12) Uani 1 1 d G . . . .
H10 H 1.116546 0.804928 0.759698 0.184 Uiso 1 1 calc R . . . .
C11 C 1.0622(11) 0.7359(8) 0.7359(4) 0.147(12) Uani 1 1 d G . . . .
H11 H 1.087821 0.718786 0.766160 0.177 Uiso 1 1 calc R . . . .
C12 C 1.0068(10) 0.7100(5) 0.6945(6) 0.130(8) Uani 1 1 d G . . . .
H12 H 0.995259 0.675439 0.697124 0.156 Uiso 1 1 calc R . . . .
C13 C 0.9210(9) 0.7468(6) 0.5063(5) 0.064(4) Uani 1 1 d . . . . .
C14 C 1.0339(10) 0.7437(6) 0.5268(6) 0.072(4) Uani 1 1 d . . . . .
H14A H 1.052643 0.768637 0.553729 0.087 Uiso 1 1 calc R . . . .
H14B H 1.050529 0.710435 0.541456 0.087 Uiso 1 1 calc R . . . .
C15 C 1.0926(11) 0.7533(8) 0.4837(7) 0.088(5) Uani 1 1 d . . . . .
H15 H 1.164382 0.751074 0.497838 0.106 Uiso 1 1 calc R . . . .
C16 C 1.0690(12) 0.8063(8) 0.4622(8) 0.103(6) Uani 1 1 d . . . . .
H16A H 1.106688 0.812965 0.435161 0.124 Uiso 1 1 calc R . . . .
H16B H 1.088368 0.831172 0.489183 0.124 Uiso 1 1 calc R . . . .
C17 C 0.9560(14) 0.8109(7) 0.4405(7) 0.095(6) Uani 1 1 d . . . . .
H17 H 0.940153 0.845007 0.426946 0.114 Uiso 1 1 calc R . . . .
C18 C 0.9000(12) 0.8000(7) 0.4831(7) 0.088(5) Uani 1 1 d . . . . .
H18A H 0.828762 0.803300 0.470034 0.106 Uiso 1 1 calc R . . . .
H18B H 0.918317 0.824955 0.510100 0.106 Uiso 1 1 calc R . . . .
C19 C 0.8938(10) 0.7075(6) 0.4615(6) 0.074(4) Uani 1 1 d . . . . .
H19A H 0.907546 0.673587 0.475061 0.089 Uiso 1 1 calc R . . . .
H19B H 0.822753 0.709712 0.447463 0.089 Uiso 1 1 calc R . . . .
C20 C 1.0662(13) 0.7139(9) 0.4416(7) 0.101(6) Uani 1 1 d . . . . .
H20A H 1.082533 0.680385 0.455636 0.121 Uiso 1 1 calc R . . . .
H20B H 1.104881 0.719882 0.414818 0.121 Uiso 1 1 calc R . . . .
C21 C 0.9327(13) 0.7704(7) 0.3954(7) 0.093(5) Uani 1 1 d . . . . .
H21A H 0.863265 0.773073 0.378404 0.112 Uiso 1 1 calc R . . . .
H21B H 0.974728 0.776603 0.370219 0.112 Uiso 1 1 calc R . . . .
C22 C 0.9533(13) 0.7168(8) 0.4185(8) 0.097(6) Uani 1 1 d . . . . .
H22 H 0.935879 0.691211 0.391538 0.117 Uiso 1 1 calc R . . . .
C23 C 0.6581(6) 0.7993(4) 0.7023(3) 0.053(3) Uani 1 1 d . . . . .
C24 C 0.6062(5) 0.8227(4) 0.7364(3) 0.066(4) Uani 1 1 d G . . . .
H24 H 0.539016 0.830997 0.725956 0.079 Uiso 1 1 calc R . . . .
C25 C 0.6547(8) 0.8337(4) 0.7862(3) 0.090(5) Uani 1 1 d G . . . .
H25 H 0.619924 0.849345 0.809007 0.108 Uiso 1 1 calc R . . . .
C26 C 0.7551(9) 0.8213(5) 0.8018(3) 0.100(6) Uani 1 1 d G . . . .
H26 H 0.787493 0.828674 0.835079 0.120 Uiso 1 1 calc R . . . .
C27 C 0.8070(6) 0.7979(5) 0.7676(4) 0.108(7) Uani 1 1 d G . . . .
H27 H 0.874155 0.789655 0.778101 0.129 Uiso 1 1 calc R . . . .
C28 C 0.7585(6) 0.7869(4) 0.7179(4) 0.071(4) Uani 1 1 d G . . . .
H28 H 0.793249 0.771306 0.695050 0.085 Uiso 1 1 calc R . . . .
C29 C 0.4647(5) 0.7836(4) 0.6378(4) 0.060(3) Uani 1 1 d . . . . .
C30 C 0.3996(7) 0.8047(4) 0.5965(3) 0.073(4) Uani 1 1 d G . . . .
H30 H 0.424795 0.821471 0.570799 0.087 Uiso 1 1 calc R . . . .
C31 C 0.2967(7) 0.8008(4) 0.5937(4) 0.089(5) Uani 1 1 d G . . . .
H31 H 0.253164 0.814934 0.566098 0.107 Uiso 1 1 calc R . . . .
C32 C 0.2590(5) 0.7757(5) 0.6322(5) 0.110(8) Uani 1 1 d G . . . .
H32 H 0.190191 0.773111 0.630330 0.132 Uiso 1 1 calc R . . . .
C33 C 0.3241(8) 0.7546(5) 0.6735(4) 0.107(7) Uani 1 1 d G . . . .
H33 H 0.298847 0.737825 0.699263 0.129 Uiso 1 1 calc R . . . .
C34 C 0.4269(7) 0.7585(4) 0.6763(3) 0.081(5) Uani 1 1 d G . . . .
H34 H 0.470478 0.744361 0.703965 0.097 Uiso 1 1 calc R . . . .
C35 C 0.6478(10) 0.8718(5) 0.5914(5) 0.061(3) Uani 1 1 d . . . . .
C36 C 0.5831(13) 0.9013(6) 0.6237(6) 0.082(5) Uani 1 1 d . . . . .
H36A H 0.600390 0.891170 0.659428 0.098 Uiso 1 1 calc R . . . .
H36B H 0.512831 0.893930 0.611477 0.098 Uiso 1 1 calc R . . . .
C37 C 0.6032(15) 0.9602(6) 0.6183(8) 0.093(5) Uani 1 1 d . . . . .
H37 H 0.563113 0.979122 0.639146 0.112 Uiso 1 1 calc R . . . .
C38 C 0.712(2) 0.9702(7) 0.6384(9) 0.127(8) Uani 1 1 d . . . . .
H38A H 0.729289 0.957980 0.673468 0.152 Uiso 1 1 calc R . . . .
H38B H 0.724024 1.006364 0.638642 0.152 Uiso 1 1 calc R . . . .
C39 C 0.7785(16) 0.9437(8) 0.6050(10) 0.117(6) Uani 1 1 d . U . . .
H39 H 0.849398 0.951970 0.616364 0.141 Uiso 1 1 calc R . . . .
C40 C 0.7575(13) 0.8854(6) 0.6111(9) 0.103(6) Uani 1 1 d . . . . .
H40A H 0.799409 0.865999 0.592257 0.124 Uiso 1 1 calc R . . . .
H40B H 0.775491 0.876180 0.647097 0.124 Uiso 1 1 calc R . . . .
C41 C 0.6172(17) 0.8898(7) 0.5362(7) 0.105(6) Uani 1 1 d . . . . .
H41A H 0.547000 0.882064 0.524190 0.126 Uiso 1 1 calc R . . . .
H41B H 0.655685 0.871649 0.514705 0.126 Uiso 1 1 calc R . . . .
C42 C 0.5719(18) 0.9746(7) 0.5641(8) 0.117(7) Uani 1 1 d . . . . .
H42A H 0.578653 1.010953 0.560649 0.140 Uiso 1 1 calc R . . . .
H42B H 0.501927 0.965950 0.552730 0.140 Uiso 1 1 calc R . . . .
C43 C 0.7414(19) 0.9575(8) 0.5475(10) 0.131(8) Uani 1 1 d . U . . .
H43A H 0.755105 0.992997 0.542385 0.157 Uiso 1 1 calc R . . . .
H43B H 0.778361 0.937721 0.526439 0.157 Uiso 1 1 calc R . . . .
C44 C 0.6339(19) 0.9481(8) 0.5307(8) 0.112(7) Uani 1 1 d . . . . .
H44 H 0.612694 0.958488 0.494809 0.134 Uiso 1 1 calc R . . . .
C45 C 0.6011(6) 0.6078(3) 0.4663(3) 0.053(3) Uani 1 1 d . . . . .
C46 C 0.5840(7) 0.5581(3) 0.4795(4) 0.073(4) Uani 1 1 d G . . . .
H46 H 0.543781 0.551300 0.503533 0.088 Uiso 1 1 calc R . . . .
C47 C 0.6269(8) 0.5184(3) 0.4567(4) 0.085(5) Uani 1 1 d G . . . .
H47 H 0.615484 0.485129 0.465480 0.102 Uiso 1 1 calc R . . . .
C48 C 0.6870(8) 0.5285(4) 0.4207(4) 0.101(6) Uani 1 1 d G . . . .
H48 H 0.715732 0.501997 0.405448 0.121 Uiso 1 1 calc R . . . .
C49 C 0.7041(8) 0.5783(4) 0.4075(4) 0.094(5) Uani 1 1 d G . . . .
H49 H 0.744279 0.585036 0.383470 0.113 Uiso 1 1 calc R . . . .
C50 C 0.6611(7) 0.6179(3) 0.4303(4) 0.069(4) Uani 1 1 d G . . . .
H50 H 0.672577 0.651208 0.421523 0.083 Uiso 1 1 calc R . . . .
C51 C 0.4375(5) 0.6427(3) 0.5131(3) 0.058(3) Uani 1 1 d . . . . .
C52 C 0.4058(8) 0.6625(4) 0.5560(3) 0.078(4) Uani 1 1 d G . . . .
H52 H 0.449565 0.681617 0.579755 0.093 Uiso 1 1 calc R . . . .
C53 C 0.3087(9) 0.6537(4) 0.5635(4) 0.097(6) Uani 1 1 d G . . . .
H53 H 0.287497 0.666982 0.592229 0.117 Uiso 1 1 calc R . . . .
C54 C 0.2433(6) 0.6252(4) 0.5280(5) 0.097(6) Uani 1 1 d G . . . .
H54 H 0.178319 0.619325 0.533024 0.117 Uiso 1 1 calc R . . . .
C55 C 0.2750(6) 0.6054(4) 0.4851(4) 0.078(4) Uani 1 1 d G U . . .
H55 H 0.231208 0.586302 0.461344 0.094 Uiso 1 1 calc R . . . .
C56 C 0.3721(6) 0.6142(3) 0.4776(3) 0.062(4) Uani 1 1 d G . . . .
H56 H 0.393275 0.600937 0.448869 0.074 Uiso 1 1 calc R . . . .
C57 C 0.5020(9) 0.7398(5) 0.4346(5) 0.051(3) Uani 1 1 d . . . . .
C58 C 0.4101(12) 0.7622(6) 0.4540(6) 0.081(5) Uani 1 1 d . . . . .
H58A H 0.372855 0.735044 0.466556 0.098 Uiso 1 1 calc R . . . .
H58B H 0.432692 0.785221 0.482331 0.098 Uiso 1 1 calc R . . . .
C59 C 0.3425(13) 0.7902(10) 0.4110(8) 0.106(7) Uani 1 1 d . . . . .
H59 H 0.285182 0.804268 0.423867 0.128 Uiso 1 1 calc R . . . .
C60 C 0.3061(15) 0.7557(9) 0.3667(10) 0.130(10) Uani 1 1 d . . . . .
H60A H 0.263243 0.774341 0.339637 0.156 Uiso 1 1 calc R . . . .
H60B H 0.267340 0.728383 0.377708 0.156 Uiso 1 1 calc R . . . .
C61 C 0.395(2) 0.7344(7) 0.3468(7) 0.113(8) Uani 1 1 d . . . . .
H61 H 0.370251 0.711202 0.318302 0.135 Uiso 1 1 calc R . . . .
C62 C 0.4634(13) 0.7046(6) 0.3900(5) 0.078(4) Uani 1 1 d . . . . .
H62A H 0.426066 0.677011 0.401650 0.093 Uiso 1 1 calc R . . . .
H62B H 0.519275 0.690248 0.376792 0.093 Uiso 1 1 calc R . . . .
C63 C 0.5569(12) 0.7834(6) 0.4148(6) 0.083(5) Uani 1 1 d . . . . .
H63A H 0.614548 0.770268 0.402287 0.099 Uiso 1 1 calc R . . . .
H63B H 0.580965 0.806381 0.442964 0.099 Uiso 1 1 calc R . . . .
C64 C 0.4016(15) 0.8334(7) 0.3913(8) 0.102(6) Uani 1 1 d . . . . .
H64A H 0.358427 0.851489 0.363926 0.123 Uiso 1 1 calc R . . . .
H64B H 0.424385 0.857111 0.419000 0.123 Uiso 1 1 calc R . . . .
C65 C 0.4532(16) 0.7763(7) 0.3274(6) 0.103(6) Uani 1 1 d . . . . .
H65A H 0.410796 0.794311 0.299598 0.124 Uiso 1 1 calc R . . . .
H65B H 0.509549 0.762332 0.314354 0.124 Uiso 1 1 calc R . . . .
C66 C 0.4902(13) 0.8125(7) 0.3716(7) 0.085(5) Uani 1 1 d . . . . .
H66 H 0.528214 0.840171 0.359769 0.102 Uiso 1 1 calc R . . . .
K1 K 0.6689(12) 0.5319(9) 0.7590(9) 0.085(4) Uani 0.543(10) 1 d D U P A 1
O1 O 0.664(3) 0.4410(9) 0.8157(11) 0.151(8) Uani 0.591(15) 1 d D U P A 1
O2 O 0.7261(18) 0.5292(9) 0.8679(8) 0.103(5) Uani 0.591(15) 1 d D U P A 1
O3 O 0.6858(19) 0.6207(9) 0.8123(8) 0.107(5) Uani 0.591(15) 1 d D U P A 1
O4 O 0.691(2) 0.6180(9) 0.7078(10) 0.133(6) Uani 0.591(15) 1 d D U P A 1
O5 O 0.636(3) 0.5281(10) 0.6534(9) 0.160(8) Uani 0.591(15) 1 d D U P A 1
O6 O 0.652(3) 0.4404(10) 0.7075(10) 0.167(8) Uani 0.591(15) 1 d D U P A 1
O7 O 0.9115(18) 0.5479(13) 0.7818(12) 0.163(7) Uani 0.543(10) 1 d D U P A 1
O8 O 0.4572(19) 0.5376(15) 0.7532(16) 0.181(6) Uani 0.543(10) 1 d D U P A 1
C67 C 0.726(3) 0.4400(12) 0.8650(11) 0.131(10) Uani 0.591(15) 1 d D U P A 1
H67A H 0.796292 0.442926 0.862448 0.158 Uiso 0.591(15) 1 calc R . P A 1
H67B H 0.716537 0.409022 0.883070 0.158 Uiso 0.591(15) 1 calc R . P A 1
C68 C 0.692(3) 0.4863(9) 0.8923(14) 0.124(10) Uani 0.591(15) 1 d D U P A 1
H68A H 0.619413 0.486821 0.888382 0.149 Uiso 0.591(15) 1 calc R . P A 1
H68B H 0.720677 0.485827 0.928615 0.149 Uiso 0.591(15) 1 calc R . P A 1
C69 C 0.696(3) 0.5738(9) 0.8910(13) 0.104(8) Uani 0.591(15) 1 d D U P A 1
H69A H 0.723486 0.574199 0.927559 0.125 Uiso 0.591(15) 1 calc R . P A 1
H69B H 0.623762 0.575599 0.886297 0.125 Uiso 0.591(15) 1 calc R . P A 1
C70 C 0.737(2) 0.6185(11) 0.8640(9) 0.098(7) Uani 0.591(15) 1 d D U P A 1
H70A H 0.727711 0.649842 0.881539 0.118 Uiso 0.591(15) 1 calc R . P A 1
H70B H 0.808380 0.613956 0.864914 0.118 Uiso 0.591(15) 1 calc R . P A 1
C71 C 0.721(3) 0.6632(14) 0.7878(11) 0.126(11) Uani 0.591(15) 1 d D U P A 1
H71A H 0.791844 0.660597 0.787735 0.152 Uiso 0.591(15) 1 calc R . P A 1
H71B H 0.707840 0.694559 0.804633 0.152 Uiso 0.591(15) 1 calc R . P A 1
C72 C 0.659(3) 0.6605(12) 0.7328(11) 0.136(10) Uani 0.591(15) 1 d D U P A 1
H72A H 0.588528 0.657397 0.734028 0.163 Uiso 0.591(15) 1 calc R . P A 1
H72B H 0.668829 0.691087 0.714132 0.163 Uiso 0.591(15) 1 calc R . P A 1
C73 C 0.683(4) 0.6241(12) 0.6541(10) 0.146(15) Uani 0.591(15) 1 d D U P A 1
H73A H 0.739729 0.642485 0.646171 0.175 Uiso 0.591(15) 1 calc R . P A 1
H73B H 0.621994 0.642323 0.639687 0.175 Uiso 0.591(15) 1 calc R . P A 1
C74 C 0.680(4) 0.5700(10) 0.6327(14) 0.147(12) Uani 0.591(15) 1 d D U P A 1
H74A H 0.647018 0.572285 0.596943 0.176 Uiso 0.591(15) 1 calc R . P A 1
H74B H 0.748637 0.560664 0.632599 0.176 Uiso 0.591(15) 1 calc R . P A 1
C75 C 0.664(3) 0.4826(11) 0.6308(15) 0.156(12) Uani 0.591(15) 1 d D U P A 1
H75A H 0.734651 0.475696 0.640406 0.187 Uiso 0.591(15) 1 calc R . P A 1
H75B H 0.644320 0.482968 0.593613 0.187 Uiso 0.591(15) 1 calc R . P A 1
C76 C 0.600(4) 0.4451(16) 0.6558(11) 0.167(12) Uani 0.591(15) 1 d D U P A 1
H76A H 0.533220 0.458157 0.654793 0.200 Uiso 0.591(15) 1 calc R . P A 1
H76B H 0.595633 0.412616 0.638386 0.200 Uiso 0.591(15) 1 calc R . P A 1
C77 C 0.611(4) 0.4002(14) 0.7327(12) 0.164(13) Uani 0.591(15) 1 d D U P A 1
H77A H 0.614379 0.368713 0.714340 0.197 Uiso 0.591(15) 1 calc R . P A 1
H77B H 0.541573 0.407296 0.733952 0.197 Uiso 0.591(15) 1 calc R . P A 1
C78 C 0.672(4) 0.3960(13) 0.7876(13) 0.153(14) Uani 0.591(15) 1 d D U P A 1
H78A H 0.648453 0.367567 0.805005 0.184 Uiso 0.591(15) 1 calc R . P A 1
H78B H 0.742164 0.389942 0.785927 0.184 Uiso 0.591(15) 1 calc R . P A 1
C79 C 0.971(3) 0.5291(17) 0.8262(14) 0.164(8) Uani 0.543(10) 1 d D U P A 1
H79A H 0.999796 0.496522 0.820611 0.197 Uiso 0.543(10) 1 calc R . P A 1
H79B H 0.934297 0.526621 0.854400 0.197 Uiso 0.543(10) 1 calc R . P A 1
C80 C 1.049(3) 0.5717(18) 0.8345(13) 0.167(8) Uani 0.543(10) 1 d D U P A 1
H80A H 1.031172 0.597322 0.857424 0.201 Uiso 0.543(10) 1 calc R . P A 1
H80B H 1.114592 0.558300 0.849201 0.201 Uiso 0.543(10) 1 calc R . P A 1
C81 C 1.049(3) 0.5939(18) 0.7810(15) 0.170(8) Uani 0.543(10) 1 d D U P A 1
H81A H 1.050510 0.630631 0.782517 0.203 Uiso 0.543(10) 1 calc R . P A 1
H81B H 1.107288 0.582335 0.767911 0.203 Uiso 0.543(10) 1 calc R . P A 1
C82 C 0.953(3) 0.5756(19) 0.7464(13) 0.166(8) Uani 0.543(10) 1 d D U P A 1
H82A H 0.910367 0.603603 0.732397 0.199 Uiso 0.543(10) 1 calc R . P A 1
H82B H 0.966901 0.554489 0.718592 0.199 Uiso 0.543(10) 1 calc R . P A 1
C83 C 0.382(3) 0.5026(13) 0.734(2) 0.182(6) Uani 0.543(10) 1 d D U P A 1
H83A H 0.371548 0.479208 0.760922 0.218 Uiso 0.543(10) 1 calc R . P A 1
H83B H 0.399461 0.483556 0.705765 0.218 Uiso 0.543(10) 1 calc R . P A 1
C84 C 0.290(2) 0.5351(16) 0.717(2) 0.183(6) Uani 0.543(10) 1 d D U P A 1
H84A H 0.240947 0.528585 0.737970 0.220 Uiso 0.543(10) 1 calc R . P A 1
H84B H 0.260895 0.526961 0.681325 0.220 Uiso 0.543(10) 1 calc R . P A 1
C85 C 0.322(3) 0.5913(14) 0.721(2) 0.183(6) Uani 0.543(10) 1 d D U P A 1
H85A H 0.312775 0.606917 0.687083 0.220 Uiso 0.543(10) 1 calc R . P A 1
H85B H 0.283178 0.609942 0.741929 0.220 Uiso 0.543(10) 1 calc R . P A 1
C86 C 0.433(3) 0.5900(14) 0.746(2) 0.183(6) Uani 0.543(10) 1 d D U P A 1
H86A H 0.473634 0.605730 0.723818 0.219 Uiso 0.543(10) 1 calc R . P A 1
H86B H 0.443994 0.607676 0.778648 0.219 Uiso 0.543(10) 1 calc R . P A 1
K1A K 0.7068(15) 0.5286(11) 0.7578(11) 0.085(4) Uani 0.457(10) 1 d D U P A 2
O1A O 0.707(4) 0.4936(15) 0.8554(14) 0.149(9) Uani 0.409(15) 1 d D U P A 2
O2A O 0.684(3) 0.5972(12) 0.8388(14) 0.107(8) Uani 0.409(15) 1 d D U P A 2
O3A O 0.718(3) 0.6327(13) 0.7428(14) 0.129(8) Uani 0.409(15) 1 d D U P A 2
O4A O 0.675(4) 0.5699(17) 0.6609(13) 0.165(10) Uani 0.409(15) 1 d D U P A 2
O5A O 0.670(4) 0.4675(16) 0.6717(17) 0.174(9) Uani 0.409(15) 1 d D U P A 2
O6A O 0.659(4) 0.4303(14) 0.7694(17) 0.176(10) Uani 0.409(15) 1 d D U P A 2
O7A O 0.894(4) 0.463(2) 0.721(3) 0.272(14) Uani 0.457(10) 1 d D U P A 2
O8A O 0.496(2) 0.5459(18) 0.7493(18) 0.181(6) Uani 0.457(10) 1 d D U P A 2
C67A C 0.677(4) 0.5276(14) 0.892(2) 0.133(13) Uani 0.409(15) 1 d D U P A 2
H67C H 0.695908 0.513833 0.926115 0.159 Uiso 0.409(15) 1 calc R . P A 2
H67D H 0.605361 0.532215 0.884247 0.159 Uiso 0.409(15) 1 calc R . P A 2
C68A C 0.730(5) 0.5786(17) 0.8882(18) 0.128(15) Uani 0.409(15) 1 d D U P A 2
H68C H 0.718978 0.601410 0.915268 0.154 Uiso 0.409(15) 1 calc R . P A 2
H68D H 0.801599 0.574026 0.890280 0.154 Uiso 0.409(15) 1 calc R . P A 2
C69A C 0.727(3) 0.6450(14) 0.8312(15) 0.101(10) Uani 0.409(15) 1 d D U P A 2
H69C H 0.799100 0.641526 0.833692 0.121 Uiso 0.409(15) 1 calc R . P A 2
H69D H 0.715217 0.668722 0.857414 0.121 Uiso 0.409(15) 1 calc R . P A 2
C70A C 0.679(4) 0.6646(17) 0.7777(12) 0.105(11) Uani 0.409(15) 1 d D U P A 2
H70C H 0.607110 0.662135 0.772405 0.127 Uiso 0.409(15) 1 calc R . P A 2
H70D H 0.697795 0.699645 0.773387 0.127 Uiso 0.409(15) 1 calc R . P A 2
C71A C 0.685(5) 0.651(2) 0.6920(13) 0.150(17) Uani 0.409(15) 1 d D U P A 2
H71C H 0.743027 0.660819 0.677917 0.180 Uiso 0.409(15) 1 calc R . P A 2
H71D H 0.646469 0.681968 0.694446 0.180 Uiso 0.409(15) 1 calc R . P A 2
C72A C 0.620(5) 0.6157(17) 0.653(2) 0.164(17) Uani 0.409(15) 1 d D U P A 2
H72C H 0.553727 0.611730 0.661210 0.197 Uiso 0.409(15) 1 calc R . P A 2
H72D H 0.614799 0.627937 0.618449 0.197 Uiso 0.409(15) 1 calc R . P A 2
C73A C 0.671(6) 0.5407(18) 0.616(2) 0.20(2) Uani 0.409(15) 1 d D U P A 2
H73C H 0.738032 0.535613 0.609394 0.239 Uiso 0.409(15) 1 calc R . P A 2
H73D H 0.631838 0.558146 0.586981 0.239 Uiso 0.409(15) 1 calc R . P A 2
C74A C 0.623(6) 0.489(2) 0.624(2) 0.18(2) Uani 0.409(15) 1 d D U P A 2
H74C H 0.551956 0.493927 0.623845 0.218 Uiso 0.409(15) 1 calc R . P A 2
H74D H 0.629724 0.466717 0.595946 0.218 Uiso 0.409(15) 1 calc R . P A 2
C75A C 0.627(6) 0.4192(19) 0.678(2) 0.18(2) Uani 0.409(15) 1 d D U P A 2
H75C H 0.638898 0.396806 0.650750 0.216 Uiso 0.409(15) 1 calc R . P A 2
H75D H 0.555248 0.422881 0.675250 0.216 Uiso 0.409(15) 1 calc R . P A 2
C76A C 0.671(6) 0.395(2) 0.7304(15) 0.17(2) Uani 0.409(15) 1 d D U P A 2
H76C H 0.636875 0.363906 0.734867 0.204 Uiso 0.409(15) 1 calc R . P A 2
H76D H 0.741704 0.387930 0.732169 0.204 Uiso 0.409(15) 1 calc R . P A 2
C77A C 0.697(6) 0.411(2) 0.8191(15) 0.170(19) Uani 0.409(15) 1 d D U P A 2
H77C H 0.769321 0.408547 0.823931 0.204 Uiso 0.409(15) 1 calc R . P A 2
H77D H 0.670957 0.376907 0.821914 0.204 Uiso 0.409(15) 1 calc R . P A 2
C78A C 0.668(5) 0.4446(14) 0.861(2) 0.128(15) Uani 0.409(15) 1 d D U P A 2
H78C H 0.595389 0.446052 0.857745 0.154 Uiso 0.409(15) 1 calc R . P A 2
H78D H 0.695349 0.431104 0.895015 0.154 Uiso 0.409(15) 1 calc R . P A 2
C79A C 0.894(4) 0.414(3) 0.694(3) 0.273(15) Uani 0.457(10) 1 d D U P A 2
H79C H 0.828006 0.409240 0.672341 0.328 Uiso 0.457(10) 1 calc R . P A 2
H79D H 0.902212 0.386673 0.719094 0.328 Uiso 0.457(10) 1 calc R . P A 2
C80A C 0.974(6) 0.407(3) 0.659(3) 0.273(15) Uani 0.457(10) 1 d D U P A 2
H80C H 0.994126 0.371761 0.658073 0.327 Uiso 0.457(10) 1 calc R . P A 2
H80D H 0.949795 0.419060 0.624716 0.327 Uiso 0.457(10) 1 calc R . P A 2
C81A C 1.059(4) 0.440(3) 0.688(3) 0.273(15) Uani 0.457(10) 1 d D U P A 2
H81C H 1.083040 0.464138 0.665410 0.327 Uiso 0.457(10) 1 calc R . P A 2
H81D H 1.115082 0.419963 0.705503 0.327 Uiso 0.457(10) 1 calc R . P A 2
C82A C 1.005(4) 0.468(3) 0.728(3) 0.274(15) Uani 0.457(10) 1 d D U P A 2
H82C H 1.034005 0.455471 0.761839 0.329 Uiso 0.457(10) 1 calc R . P A 2
H82D H 1.020962 0.503578 0.727022 0.329 Uiso 0.457(10) 1 calc R . P A 2
C83A C 0.440(3) 0.567(3) 0.7853(16) 0.182(6) Uani 0.457(10) 1 d D U P A 2
H83C H 0.473291 0.597407 0.801397 0.218 Uiso 0.457(10) 1 calc R . P A 2
H83D H 0.432768 0.543139 0.811783 0.218 Uiso 0.457(10) 1 calc R . P A 2
C84A C 0.338(3) 0.581(3) 0.753(2) 0.182(6) Uani 0.457(10) 1 d D U P A 2
H84C H 0.326599 0.617192 0.753630 0.219 Uiso 0.457(10) 1 calc R . P A 2
H84D H 0.284802 0.563714 0.765836 0.219 Uiso 0.457(10) 1 calc R . P A 2
C85A C 0.344(3) 0.563(3) 0.6979(16) 0.183(6) Uani 0.457(10) 1 d D U P A 2
H85C H 0.282427 0.546033 0.682244 0.219 Uiso 0.457(10) 1 calc R . P A 2
H85D H 0.355278 0.591299 0.676446 0.219 Uiso 0.457(10) 1 calc R . P A 2
C86A C 0.433(4) 0.526(2) 0.7050(19) 0.182(6) Uani 0.457(10) 1 d D U P A 2
H86C H 0.411601 0.491734 0.710818 0.218 Uiso 0.457(10) 1 calc R . P A 2
H86D H 0.465374 0.526312 0.675386 0.218 Uiso 0.457(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 P1 2.858(4) . ?
Yb1 P2 2.875(3) . ?
Yb1 P3 2.868(3) . ?
Yb1 N1 2.342(11) . ?
Yb1 N2 2.362(9) . ?
Yb1 N3 2.352(10) . ?
P1 N1 1.631(12) . ?
P1 C1 1.874(9) . ?
P1 C7 1.868(10) . ?
P2 N2 1.649(11) . ?
P2 C23 1.869(8) . ?
P2 C29 1.850(7) . ?
P3 N3 1.653(11) . ?
P3 C45 1.864(7) . ?
P3 C51 1.864(8) . ?
N1 C13 1.479(17) . ?
N2 C35 1.453(16) . ?
N3 C57 1.466(15) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.532(18) . ?
C13 C18 1.54(2) . ?
C13 C19 1.57(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.53(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.52(2) . ?
C15 C20 1.52(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.54(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.50(2) . ?
C17 C21 1.59(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C22 1.53(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C22 1.55(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.55(3) . ?
C22 H22 0.9800 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.545(19) . ?
C35 C40 1.53(2) . ?
C35 C41 1.52(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.59(2) . ?
C37 H37 0.9800 . ?
C37 C38 1.50(3) . ?
C37 C42 1.47(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.55(3) . ?
C39 H39 0.9800 . ?
C39 C40 1.58(2) . ?
C39 C43 1.55(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C44 1.57(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C44 1.50(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.47(3) . ?
C44 H44 0.9800 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 H46 0.9300 . ?
C46 C47 1.3900 . ?
C47 H47 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C50 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C55 1.3900 . ?
C55 H55 0.9300 . ?
C55 C56 1.3900 . ?
C56 H56 0.9300 . ?
C57 C58 1.553(19) . ?
C57 C62 1.519(18) . ?
C57 C63 1.517(18) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.52(2) . ?
C59 H59 0.9800 . ?
C59 C60 1.49(3) . ?
C59 C64 1.54(3) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.51(3) . ?
C61 H61 0.9800 . ?
C61 C62 1.55(2) . ?
C61 C65 1.51(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C66 1.53(2) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C66 1.50(2) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.52(2) . ?
C66 H66 0.9800 . ?
K1 O1 2.84(3) . ?
K1 O2 2.84(3) . ?
K1 O3 2.72(3) . ?
K1 O4 2.69(3) . ?
K1 O5 2.75(3) . ?
K1 O6 2.76(3) . ?
K1 O7 3.27(3) . ?
K1 O8 2.86(2) . ?
O1 C67 1.415(19) . ?
O1 C78 1.417(19) . ?
O2 C68 1.423(18) . ?
O2 C69 1.422(19) . ?
O3 C70 1.418(18) . ?
O3 C71 1.423(19) . ?
O4 C72 1.410(18) . ?
O4 C73 1.416(18) . ?
O5 C74 1.414(19) . ?
O5 C75 1.423(19) . ?
O6 C76 1.425(19) . ?
O6 C77 1.424(19) . ?
O7 C79 1.388(19) . ?
O7 C82 1.387(18) . ?
O8 C83 1.399(18) . ?
O8 C86 1.426(19) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.536(10) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.537(10) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.541(10) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.535(10) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.540(10) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.538(10) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.54(2) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.533(14) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.530(19) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.516(19) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.544(14) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.535(19) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
K1A O1A 2.75(4) . ?
K1A O2A 2.87(4) . ?
K1A O3A 2.79(4) . ?
K1A O4A 2.74(5) . ?
K1A O5A 2.76(5) . ?
K1A O6A 2.71(5) . ?
K1A O7A 3.36(3) . ?
K1A O8A 2.87(2) . ?
O1A C67A 1.42(2) . ?
O1A C78A 1.42(2) . ?
O2A C68A 1.43(2) . ?
O2A C69A 1.422(19) . ?
O3A C70A 1.42(2) . ?
O3A C71A 1.425(19) . ?
O4A C72A 1.42(2) . ?
O4A C73A 1.41(2) . ?
O5A C74A 1.43(2) . ?
O5A C75A 1.43(2) . ?
O6A C76A 1.42(2) . ?
O6A C77A 1.42(2) . ?
O7A C79A 1.50(2) . ?
O7A C82A 1.49(2) . ?
O8A C83A 1.440(19) . ?
O8A C86A 1.422(19) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C67A C68A 1.538(10) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C69A C70A 1.536(10) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C71A H71C 0.9700 . ?
C71A H71D 0.9700 . ?
C71A C72A 1.537(10) . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?
C73A H73C 0.9700 . ?
C73A H73D 0.9700 . ?
C73A C74A 1.538(10) . ?
C74A H74C 0.9700 . ?
C74A H74D 0.9700 . ?
C75A H75C 0.9700 . ?
C75A H75D 0.9700 . ?
C75A C76A 1.540(10) . ?
C76A H76C 0.9700 . ?
C76A H76D 0.9700 . ?
C77A H77C 0.9700 . ?
C77A H77D 0.9700 . ?
C77A C78A 1.540(10) . ?
C78A H78C 0.9700 . ?
C78A H78D 0.9700 . ?
C79A H79C 0.9700 . ?
C79A H79D 0.9700 . ?
C79A C80A 1.55(2) . ?
C80A H80C 0.9700 . ?
C80A H80D 0.9700 . ?
C80A C81A 1.547(14) . ?
C81A H81C 0.9700 . ?
C81A H81D 0.9700 . ?
C81A C82A 1.57(2) . ?
C82A H82C 0.9700 . ?
C82A H82D 0.9700 . ?
C83A H83C 0.9700 . ?
C83A H83D 0.9700 . ?
C83A C84A 1.529(19) . ?
C84A H84C 0.9700 . ?
C84A H84D 0.9700 . ?
C84A C85A 1.550(14) . ?
C85A H85C 0.9700 . ?
C85A H85D 0.9700 . ?
C85A C86A 1.54(2) . ?
C86A H86C 0.9700 . ?
C86A H86D 0.9700 . ?

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
P1 Yb1 P2 104.30(11) . . ?
P1 Yb1 P3 106.87(12) . . ?
P3 Yb1 P2 106.93(10) . . ?
N1 Yb1 P1 34.8(3) . . ?
N1 Yb1 P2 128.7(3) . . ?
N1 Yb1 P3 113.6(3) . . ?
N1 Yb1 N2 117.5(4) . . ?
N1 Yb1 N3 115.9(4) . . ?
N2 Yb1 P1 114.1(3) . . ?
N2 Yb1 P2 35.0(3) . . ?
N2 Yb1 P3 128.9(3) . . ?
N3 Yb1 P1 130.6(3) . . ?
N3 Yb1 P2 115.4(3) . . ?
N3 Yb1 P3 35.2(3) . . ?
N3 Yb1 N2 115.3(4) . . ?
N1 P1 Yb1 55.0(4) . . ?
N1 P1 C1 112.7(6) . . ?
N1 P1 C7 113.8(7) . . ?
C1 P1 Yb1 128.7(4) . . ?
C7 P1 Yb1 126.7(4) . . ?
C7 P1 C1 104.3(6) . . ?
N2 P2 Yb1 55.2(3) . . ?
N2 P2 C23 111.5(5) . . ?
N2 P2 C29 114.6(5) . . ?
C23 P2 Yb1 131.8(3) . . ?
C29 P2 Yb1 126.2(3) . . ?
C29 P2 C23 101.9(4) . . ?
N3 P3 Yb1 55.1(4) . . ?
N3 P3 C45 113.6(5) . . ?
N3 P3 C51 112.3(5) . . ?
C45 P3 Yb1 129.4(3) . . ?
C51 P3 Yb1 128.9(3) . . ?
C51 P3 C45 101.6(4) . . ?
P1 N1 Yb1 90.2(5) . . ?
C13 N1 Yb1 140.5(8) . . ?
C13 N1 P1 127.8(9) . . ?
P2 N2 Yb1 89.8(4) . . ?
C35 N2 Yb1 138.3(8) . . ?
C35 N2 P2 130.6(9) . . ?
P3 N3 Yb1 89.7(4) . . ?
C57 N3 Yb1 137.5(8) . . ?
C57 N3 P3 130.5(8) . . ?
C2 C1 P1 124.6(7) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 P1 115.3(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 117.3(9) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 P1 122.0(9) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
N1 C13 C14 117.0(11) . . ?
N1 C13 C18 107.6(11) . . ?
N1 C13 C19 109.0(12) . . ?
C14 C13 C18 106.9(13) . . ?
C14 C13 C19 108.3(11) . . ?
C18 C13 C19 107.7(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.7(12) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15 108.9 . . ?
C16 C15 C14 109.1(14) . . ?
C16 C15 H15 108.9 . . ?
C20 C15 C14 110.4(15) . . ?
C20 C15 H15 108.9 . . ?
C20 C15 C16 110.6(16) . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C15 C16 C17 109.7(14) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C16 C17 H17 110.1 . . ?
C16 C17 C21 105.9(15) . . ?
C18 C17 C16 108.3(15) . . ?
C18 C17 H17 110.1 . . ?
C18 C17 C21 112.1(16) . . ?
C21 C17 H17 110.1 . . ?
C13 C18 H18A 109.0 . . ?
C13 C18 H18B 109.0 . . ?
C17 C18 C13 113.0(14) . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C13 C19 H19A 109.3 . . ?
C13 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C22 C19 C13 111.8(13) . . ?
C22 C19 H19A 109.3 . . ?
C22 C19 H19B 109.3 . . ?
C15 C20 H20A 109.7 . . ?
C15 C20 H20B 109.7 . . ?
C15 C20 C22 109.8(16) . . ?
H20A C20 H20B 108.2 . . ?
C22 C20 H20A 109.7 . . ?
C22 C20 H20B 109.7 . . ?
C17 C21 H21A 109.9 . . ?
C17 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 C17 108.8(14) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C19 C22 C20 108.7(15) . . ?
C19 C22 C21 111.0(16) . . ?
C19 C22 H22 110.0 . . ?
C20 C22 C21 107.2(16) . . ?
C20 C22 H22 110.0 . . ?
C21 C22 H22 110.0 . . ?
C24 C23 P2 123.8(5) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 P2 116.1(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 P2 119.0(6) . . ?
C30 C29 C34 120.0 . . ?
C34 C29 P2 120.3(6) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
N2 C35 C36 114.4(12) . . ?
N2 C35 C40 109.7(11) . . ?
N2 C35 C41 108.3(12) . . ?
C40 C35 C36 108.2(13) . . ?
C41 C35 C36 106.9(13) . . ?
C41 C35 C40 109.3(15) . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
C35 C36 C37 108.6(13) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C36 C37 H37 109.0 . . ?
C38 C37 C36 108.3(15) . . ?
C38 C37 H37 109.0 . . ?
C42 C37 C36 108.4(16) . . ?
C42 C37 H37 109.0 . . ?
C42 C37 C38 112.9(19) . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C37 C38 C39 111.2(17) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C38 C39 H39 111.8 . . ?
C38 C39 C40 104.3(17) . . ?
C38 C39 C43 109.6(19) . . ?
C40 C39 H39 111.8 . . ?
C43 C39 H39 111.8 . . ?
C43 C39 C40 107.3(17) . . ?
C35 C40 C39 112.1(15) . . ?
C35 C40 H40A 109.2 . . ?
C35 C40 H40B 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C35 C41 H41A 109.1 . . ?
C35 C41 H41B 109.1 . . ?
C35 C41 C44 112.3(15) . . ?
H41A C41 H41B 107.9 . . ?
C44 C41 H41A 109.1 . . ?
C44 C41 H41B 109.1 . . ?
C37 C42 H42A 109.4 . . ?
C37 C42 H42B 109.4 . . ?
C37 C42 C44 111.2(17) . . ?
H42A C42 H42B 108.0 . . ?
C44 C42 H42A 109.4 . . ?
C44 C42 H42B 109.4 . . ?
C39 C43 H43A 109.1 . . ?
C39 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 C39 112.4(18) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C41 C44 H44 110.1 . . ?
C42 C44 C41 107.2(18) . . ?
C42 C44 H44 110.1 . . ?
C43 C44 C41 107.0(18) . . ?
C43 C44 C42 112(2) . . ?
C43 C44 H44 110.1 . . ?
C46 C45 P3 120.1(5) . . ?
C46 C45 C50 120.0 . . ?
C50 C45 P3 118.7(5) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 P3 115.2(5) . . ?
C52 C51 C56 120.0 . . ?
C56 C51 P3 124.6(5) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
N3 C57 C58 108.6(10) . . ?
N3 C57 C62 116.2(11) . . ?
N3 C57 C63 107.8(10) . . ?
C62 C57 C58 107.8(12) . . ?
C63 C57 C58 107.6(12) . . ?
C63 C57 C62 108.5(12) . . ?
C57 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 C57 110.5(13) . . ?
C59 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
C58 C59 H59 109.5 . . ?
C58 C59 C64 109.5(15) . . ?
C60 C59 C58 111.0(19) . . ?
C60 C59 H59 109.5 . . ?
C60 C59 C64 107.7(16) . . ?
C64 C59 H59 109.5 . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
C59 C60 C61 109.4(15) . . ?
H60A C60 H60B 108.2 . . ?
C61 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
C60 C61 H61 108.8 . . ?
C60 C61 C62 110.0(17) . . ?
C62 C61 H61 108.8 . . ?
C65 C61 C60 110.4(17) . . ?
C65 C61 H61 108.8 . . ?
C65 C61 C62 110.0(18) . . ?
C57 C62 C61 109.7(12) . . ?
C57 C62 H62A 109.7 . . ?
C57 C62 H62B 109.7 . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C57 C63 H63A 109.2 . . ?
C57 C63 H63B 109.2 . . ?
C57 C63 C66 112.3(13) . . ?
H63A C63 H63B 107.9 . . ?
C66 C63 H63A 109.2 . . ?
C66 C63 H63B 109.2 . . ?
C59 C64 H64A 109.6 . . ?
C59 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
C66 C64 C59 110.2(15) . . ?
C66 C64 H64A 109.6 . . ?
C66 C64 H64B 109.6 . . ?
C61 C65 H65A 110.0 . . ?
C61 C65 H65B 110.0 . . ?
C61 C65 C66 108.6(14) . . ?
H65A C65 H65B 108.4 . . ?
C66 C65 H65A 110.0 . . ?
C66 C65 H65B 110.0 . . ?
C63 C66 H66 109.9 . . ?
C64 C66 C63 109.1(15) . . ?
C64 C66 C65 109.0(16) . . ?
C64 C66 H66 109.9 . . ?
C65 C66 C63 109.0(15) . . ?
C65 C66 H66 109.9 . . ?
O1 K1 O2 58.1(8) . . ?
O1 K1 O7 97.6(10) . . ?
O1 K1 O8 87.4(12) . . ?
O2 K1 O7 74.9(9) . . ?
O2 K1 O8 98.1(11) . . ?
O3 K1 O1 117.5(11) . . ?
O3 K1 O2 61.0(8) . . ?
O3 K1 O5 122.7(11) . . ?
O3 K1 O6 178.5(12) . . ?
O3 K1 O7 78.9(10) . . ?
O3 K1 O8 88.3(10) . . ?
O4 K1 O1 174.9(12) . . ?
O4 K1 O2 119.7(11) . . ?
O4 K1 O3 61.8(9) . . ?
O4 K1 O5 62.1(9) . . ?
O4 K1 O6 119.7(12) . . ?
O4 K1 O7 77.3(9) . . ?
O4 K1 O8 97.6(12) . . ?
O5 K1 O1 119.4(12) . . ?
O5 K1 O2 172.7(11) . . ?
O5 K1 O6 58.9(10) . . ?
O5 K1 O7 99.2(11) . . ?
O5 K1 O8 88.5(13) . . ?
O6 K1 O1 60.9(10) . . ?
O6 K1 O2 117.4(11) . . ?
O6 K1 O7 101.0(11) . . ?
O6 K1 O8 91.8(13) . . ?
O8 K1 O7 167.1(13) . . ?
C67 O1 K1 116(2) . . ?
C67 O1 C78 112(2) . . ?
C78 O1 K1 115(2) . . ?
C68 O2 K1 115(2) . . ?
C69 O2 K1 111.6(19) . . ?
C69 O2 C68 108.7(19) . . ?
C70 O3 K1 116.3(19) . . ?
C70 O3 C71 109(2) . . ?
C71 O3 K1 117(2) . . ?
C72 O4 K1 111(2) . . ?
C72 O4 C73 114(2) . . ?
C73 O4 K1 127(2) . . ?
C74 O5 K1 111(2) . . ?
C74 O5 C75 110(2) . . ?
C75 O5 K1 117(2) . . ?
C76 O6 K1 112(2) . . ?
C77 O6 K1 115(2) . . ?
C77 O6 C76 110(2) . . ?
C79 O7 K1 121(2) . . ?
C82 O7 K1 118(2) . . ?
C82 O7 C79 121(3) . . ?
C83 O8 K1 130(3) . . ?
C83 O8 C86 117(2) . . ?
C86 O8 K1 105(2) . . ?
O1 C67 H67A 111.0 . . ?
O1 C67 H67B 111.0 . . ?
O1 C67 C68 104(3) . . ?
H67A C67 H67B 109.0 . . ?
C68 C67 H67A 111.0 . . ?
C68 C67 H67B 111.0 . . ?
O2 C68 C67 105(3) . . ?
O2 C68 H68A 110.7 . . ?
O2 C68 H68B 110.7 . . ?
C67 C68 H68A 110.7 . . ?
C67 C68 H68B 110.7 . . ?
H68A C68 H68B 108.8 . . ?
O2 C69 H69A 110.5 . . ?
O2 C69 H69B 110.5 . . ?
O2 C69 C70 106(2) . . ?
H69A C69 H69B 108.7 . . ?
C70 C69 H69A 110.5 . . ?
C70 C69 H69B 110.5 . . ?
O3 C70 C69 109(3) . . ?
O3 C70 H70A 109.9 . . ?
O3 C70 H70B 109.9 . . ?
C69 C70 H70A 109.9 . . ?
C69 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
O3 C71 H71A 111.2 . . ?
O3 C71 H71B 111.2 . . ?
O3 C71 C72 103(3) . . ?
H71A C71 H71B 109.1 . . ?
C72 C71 H71A 111.2 . . ?
C72 C71 H71B 111.2 . . ?
O4 C72 C71 109(3) . . ?
O4 C72 H72A 109.9 . . ?
O4 C72 H72B 109.9 . . ?
C71 C72 H72A 109.9 . . ?
C71 C72 H72B 109.9 . . ?
H72A C72 H72B 108.3 . . ?
O4 C73 H73A 110.8 . . ?
O4 C73 H73B 110.8 . . ?
O4 C73 C74 105(3) . . ?
H73A C73 H73B 108.9 . . ?
C74 C73 H73A 110.8 . . ?
C74 C73 H73B 110.8 . . ?
O5 C74 C73 125(3) . . ?
O5 C74 H74A 106.1 . . ?
O5 C74 H74B 106.1 . . ?
C73 C74 H74A 106.1 . . ?
C73 C74 H74B 106.1 . . ?
H74A C74 H74B 106.3 . . ?
O5 C75 H75A 112.0 . . ?
O5 C75 H75B 112.0 . . ?
O5 C75 C76 99(3) . . ?
H75A C75 H75B 109.7 . . ?
C76 C75 H75A 112.0 . . ?
C76 C75 H75B 112.0 . . ?
O6 C76 C75 104(3) . . ?
O6 C76 H76A 110.9 . . ?
O6 C76 H76B 110.9 . . ?
C75 C76 H76A 110.9 . . ?
C75 C76 H76B 110.9 . . ?
H76A C76 H76B 108.9 . . ?
O6 C77 H77A 110.2 . . ?
O6 C77 H77B 110.2 . . ?
O6 C77 C78 108(3) . . ?
H77A C77 H77B 108.5 . . ?
C78 C77 H77A 110.2 . . ?
C78 C77 H77B 110.2 . . ?
O1 C78 C77 111(3) . . ?
O1 C78 H78A 109.5 . . ?
O1 C78 H78B 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
O7 C79 H79A 112.2 . . ?
O7 C79 H79B 112.2 . . ?
O7 C79 C80 98(2) . . ?
H79A C79 H79B 109.8 . . ?
C80 C79 H79A 112.2 . . ?
C80 C79 H79B 112.2 . . ?
C79 C80 H80A 110.6 . . ?
C79 C80 H80B 110.6 . . ?
H80A C80 H80B 108.8 . . ?
C81 C80 C79 105.5(19) . . ?
C81 C80 H80A 110.6 . . ?
C81 C80 H80B 110.6 . . ?
C80 C81 H81A 110.4 . . ?
C80 C81 H81B 110.4 . . ?
H81A C81 H81B 108.6 . . ?
C82 C81 C80 106.6(19) . . ?
C82 C81 H81A 110.4 . . ?
C82 C81 H81B 110.4 . . ?
O7 C82 C81 100(2) . . ?
O7 C82 H82A 111.8 . . ?
O7 C82 H82B 111.8 . . ?
C81 C82 H82A 111.8 . . ?
C81 C82 H82B 111.8 . . ?
H82A C82 H82B 109.5 . . ?
O8 C83 H83A 111.0 . . ?
O8 C83 H83B 111.0 . . ?
O8 C83 C84 103.9(18) . . ?
H83A C83 H83B 109.0 . . ?
C84 C83 H83A 111.0 . . ?
C84 C83 H83B 111.0 . . ?
C83 C84 H84A 110.0 . . ?
C83 C84 H84B 110.0 . . ?
C83 C84 C85 108.7(17) . . ?
H84A C84 H84B 108.3 . . ?
C85 C84 H84A 110.0 . . ?
C85 C84 H84B 110.0 . . ?
C84 C85 H85A 110.9 . . ?
C84 C85 H85B 110.9 . . ?
H85A C85 H85B 108.9 . . ?
C86 C85 C84 104.3(16) . . ?
C86 C85 H85A 110.9 . . ?
C86 C85 H85B 110.9 . . ?
O8 C86 C85 105.3(18) . . ?
O8 C86 H86A 110.7 . . ?
O8 C86 H86B 110.7 . . ?
C85 C86 H86A 110.7 . . ?
C85 C86 H86B 110.7 . . ?
H86A C86 H86B 108.8 . . ?
O1A K1A O2A 59.3(12) . . ?
O1A K1A O3A 118.4(15) . . ?
O1A K1A O5A 123.3(17) . . ?
O1A K1A O7A 103.2(17) . . ?
O1A K1A O8A 87.3(15) . . ?
O2A K1A O7A 137.0(17) . . ?
O2A K1A O8A 73.4(12) . . ?
O3A K1A O2A 60.0(12) . . ?
O3A K1A O7A 113.7(16) . . ?
O3A K1A O8A 85.0(14) . . ?
O4A K1A O1A 170.2(17) . . ?
O4A K1A O2A 115.3(15) . . ?
O4A K1A O3A 58.5(13) . . ?
O4A K1A O5A 59.3(15) . . ?
O4A K1A O7A 86.3(18) . . ?
O4A K1A O8A 83.2(17) . . ?
O5A K1A O2A 163.4(16) . . ?
O5A K1A O3A 117.8(16) . . ?
O5A K1A O7A 59.7(17) . . ?
O5A K1A O8A 90.2(16) . . ?
O6A K1A O1A 61.9(14) . . ?
O6A K1A O2A 117.3(15) . . ?
O6A K1A O3A 169.5(17) . . ?
O6A K1A O4A 119.2(17) . . ?
O6A K1A O5A 61.5(15) . . ?
O6A K1A O7A 75.5(17) . . ?
O6A K1A O8A 84.5(16) . . ?
O8A K1A O7A 149.1(18) . . ?
C67A O1A K1A 118(3) . . ?
C78A O1A K1A 118(3) . . ?
C78A O1A C67A 110(3) . . ?
C68A O2A K1A 112(3) . . ?
C69A O2A K1A 111(3) . . ?
C69A O2A C68A 108(2) . . ?
C70A O3A K1A 117(3) . . ?
C70A O3A C71A 108(3) . . ?
C71A O3A K1A 117(3) . . ?
C72A O4A K1A 117(3) . . ?
C73A O4A K1A 123(3) . . ?
C73A O4A C72A 114(3) . . ?
C74A O5A K1A 118(4) . . ?
C75A O5A K1A 116(4) . . ?
C75A O5A C74A 110(3) . . ?
C76A O6A K1A 119(4) . . ?
C77A O6A K1A 114(4) . . ?
C77A O6A C76A 112(3) . . ?
C79A O7A K1A 131(4) . . ?
C82A O7A K1A 137(4) . . ?
C82A O7A C79A 92(2) . . ?
C83A O8A K1A 131(3) . . ?
C86A O8A K1A 117(3) . . ?
C86A O8A C83A 112(2) . . ?
O1A C67A H67C 110.0 . . ?
O1A C67A H67D 110.0 . . ?
O1A C67A C68A 109(4) . . ?
H67C C67A H67D 108.4 . . ?
C68A C67A H67C 110.0 . . ?
C68A C67A H67D 110.0 . . ?
O2A C68A C67A 103(4) . . ?
O2A C68A H68C 111.1 . . ?
O2A C68A H68D 111.1 . . ?
C67A C68A H68C 111.1 . . ?
C67A C68A H68D 111.1 . . ?
H68C C68A H68D 109.1 . . ?
O2A C69A H69C 110.0 . . ?
O2A C69A H69D 110.0 . . ?
O2A C69A C70A 108(4) . . ?
H69C C69A H69D 108.4 . . ?
C70A C69A H69C 110.0 . . ?
C70A C69A H69D 110.0 . . ?
O3A C70A C69A 105(4) . . ?
O3A C70A H70C 110.8 . . ?
O3A C70A H70D 110.8 . . ?
C69A C70A H70C 110.8 . . ?
C69A C70A H70D 110.8 . . ?
H70C C70A H70D 108.9 . . ?
O3A C71A H71C 108.0 . . ?
O3A C71A H71D 108.0 . . ?
O3A C71A C72A 117(5) . . ?
H71C C71A H71D 107.2 . . ?
C72A C71A H71C 108.0 . . ?
C72A C71A H71D 108.0 . . ?
O4A C72A C71A 102(4) . . ?
O4A C72A H72C 111.4 . . ?
O4A C72A H72D 111.4 . . ?
C71A C72A H72C 111.4 . . ?
C71A C72A H72D 111.4 . . ?
H72C C72A H72D 109.2 . . ?
O4A C73A H73C 109.9 . . ?
O4A C73A H73D 109.9 . . ?
O4A C73A C74A 109(5) . . ?
H73C C73A H73D 108.3 . . ?
C74A C73A H73C 109.9 . . ?
C74A C73A H73D 109.9 . . ?
O5A C74A C73A 110(5) . . ?
O5A C74A H74C 109.7 . . ?
O5A C74A H74D 109.7 . . ?
C73A C74A H74C 109.7 . . ?
C73A C74A H74D 109.7 . . ?
H74C C74A H74D 108.2 . . ?
O5A C75A H75C 109.2 . . ?
O5A C75A H75D 109.2 . . ?
O5A C75A C76A 112(5) . . ?
H75C C75A H75D 107.9 . . ?
C76A C75A H75C 109.2 . . ?
C76A C75A H75D 109.2 . . ?
O6A C76A C75A 108(5) . . ?
O6A C76A H76C 110.1 . . ?
O6A C76A H76D 110.1 . . ?
C75A C76A H76C 110.1 . . ?
C75A C76A H76D 110.1 . . ?
H76C C76A H76D 108.4 . . ?
O6A C77A H77C 109.4 . . ?
O6A C77A H77D 109.4 . . ?
O6A C77A C78A 111(5) . . ?
H77C C77A H77D 108.0 . . ?
C78A C77A H77C 109.4 . . ?
C78A C77A H77D 109.4 . . ?
O1A C78A C77A 107(4) . . ?
O1A C78A H78C 110.3 . . ?
O1A C78A H78D 110.3 . . ?
C77A C78A H78C 110.3 . . ?
C77A C78A H78D 110.3 . . ?
H78C C78A H78D 108.5 . . ?
O7A C79A H79C 108.2 . . ?
O7A C79A H79D 108.2 . . ?
O7A C79A C80A 116(4) . . ?
H79C C79A H79D 107.3 . . ?
C80A C79A H79C 108.2 . . ?
C80A C79A H79D 108.2 . . ?
C79A C80A H80C 111.6 . . ?
C79A C80A H80D 111.6 . . ?
H80C C80A H80D 109.4 . . ?
C81A C80A C79A 101(2) . . ?
C81A C80A H80C 111.6 . . ?
C81A C80A H80D 111.6 . . ?
C80A C81A H81C 111.6 . . ?
C80A C81A H81D 111.6 . . ?
C80A C81A C82A 101(2) . . ?
H81C C81A H81D 109.4 . . ?
C82A C81A H81C 111.6 . . ?
C82A C81A H81D 111.6 . . ?
O7A C82A C81A 119(3) . . ?
O7A C82A H82C 107.7 . . ?
O7A C82A H82D 107.7 . . ?
C81A C82A H82C 107.7 . . ?
C81A C82A H82D 107.7 . . ?
H82C C82A H82D 107.1 . . ?
O8A C83A H83C 110.8 . . ?
O8A C83A H83D 110.8 . . ?
O8A C83A C84A 105.0(19) . . ?
H83C C83A H83D 108.8 . . ?
C84A C83A H83C 110.8 . . ?
C84A C83A H83D 110.8 . . ?
C83A C84A H84C 110.8 . . ?
C83A C84A H84D 110.8 . . ?
C83A C84A C85A 104.8(16) . . ?
H84C C84A H84D 108.9 . . ?
C85A C84A H84C 110.8 . . ?
C85A C84A H84D 110.8 . . ?
C84A C85A H85C 110.8 . . ?
C84A C85A H85D 110.8 . . ?
H85C C85A H85D 108.9 . . ?
C86A C85A C84A 104.8(19) . . ?
C86A C85A H85C 110.8 . . ?
C86A C85A H85D 110.8 . . ?
O8A C86A C85A 102(2) . . ?
O8A C86A H86C 111.4 . . ?
O8A C86A H86D 111.4 . . ?
C85A C86A H86C 111.4 . . ?
C85A C86A H86D 111.4 . . ?
H86C C86A H86D 109.2 . . ?

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 P1 N1 C13 -168.2(14) . . . . ?
Yb1 P1 C1 C2 174.4(6) . . . . ?
Yb1 P1 C1 C6 -3.8(8) . . . . ?
Yb1 P1 C7 C8 -44.1(8) . . . . ?
Yb1 P1 C7 C12 125.8(6) . . . . ?
Yb1 P2 N2 C35 -168.7(13) . . . . ?
Yb1 P2 C23 C24 169.7(5) . . . . ?
Yb1 P2 C23 C28 -13.1(7) . . . . ?
Yb1 P2 C29 C30 -46.7(7) . . . . ?
Yb1 P2 C29 C34 123.4(5) . . . . ?
Yb1 P3 N3 C57 -164.8(13) . . . . ?
Yb1 P3 C45 C46 128.9(5) . . . . ?
Yb1 P3 C45 C50 -38.6(7) . . . . ?
Yb1 P3 C51 C52 -20.7(6) . . . . ?
Yb1 P3 C51 C56 155.2(4) . . . . ?
Yb1 N1 C13 C14 171.0(11) . . . . ?
Yb1 N1 C13 C18 50.8(19) . . . . ?
Yb1 N1 C13 C19 -65.7(17) . . . . ?
Yb1 N2 C35 C36 171.7(10) . . . . ?
Yb1 N2 C35 C40 -66.6(17) . . . . ?
Yb1 N2 C35 C41 52.6(18) . . . . ?
Yb1 N3 C57 C58 -75.1(15) . . . . ?
Yb1 N3 C57 C62 163.2(10) . . . . ?
Yb1 N3 C57 C63 41.3(17) . . . . ?
P1 N1 C13 C14 -27.7(19) . . . . ?
P1 N1 C13 C18 -147.9(11) . . . . ?
P1 N1 C13 C19 95.6(13) . . . . ?
P1 C1 C2 C3 -178.2(9) . . . . ?
P1 C1 C6 C5 178.4(8) . . . . ?
P1 C7 C8 C9 170.1(8) . . . . ?
P1 C7 C12 C11 -169.6(8) . . . . ?
P2 N2 C35 C36 -25.4(18) . . . . ?
P2 N2 C35 C40 96.2(15) . . . . ?
P2 N2 C35 C41 -144.5(13) . . . . ?
P2 C23 C24 C25 177.1(8) . . . . ?
P2 C23 C28 C27 -177.4(7) . . . . ?
P2 C29 C30 C31 170.1(7) . . . . ?
P2 C29 C34 C33 -170.0(7) . . . . ?
P3 N3 C57 C58 82.1(14) . . . . ?
P3 N3 C57 C62 -39.6(17) . . . . ?
P3 N3 C57 C63 -161.5(11) . . . . ?
P3 C45 C46 C47 -167.3(7) . . . . ?
P3 C45 C50 C49 167.5(7) . . . . ?
P3 C51 C52 C53 176.1(6) . . . . ?
P3 C51 C56 C55 -175.7(7) . . . . ?
N1 P1 C1 C2 111.8(8) . . . . ?
N1 P1 C1 C6 -66.4(8) . . . . ?
N1 P1 C7 C8 19.0(9) . . . . ?
N1 P1 C7 C12 -171.1(7) . . . . ?
N1 C13 C14 C15 -179.2(13) . . . . ?
N1 C13 C18 C17 -174.4(14) . . . . ?
N1 C13 C19 C22 174.4(12) . . . . ?
N2 P2 C23 C24 107.6(7) . . . . ?
N2 P2 C23 C28 -75.1(7) . . . . ?
N2 P2 C29 C30 17.0(7) . . . . ?
N2 P2 C29 C34 -172.9(6) . . . . ?
N2 C35 C36 C37 -179.1(13) . . . . ?
N2 C35 C40 C39 173.2(16) . . . . ?
N2 C35 C41 C44 -176.6(16) . . . . ?
N3 P3 C45 C46 -167.9(6) . . . . ?
N3 P3 C45 C50 24.7(7) . . . . ?
N3 P3 C51 C52 -83.0(6) . . . . ?
N3 P3 C51 C56 92.9(7) . . . . ?
N3 C57 C58 C59 174.9(15) . . . . ?
N3 C57 C62 C61 -179.1(15) . . . . ?
N3 C57 C63 C66 -175.5(13) . . . . ?
C1 P1 N1 Yb1 122.2(5) . . . . ?
C1 P1 N1 C13 -46.0(14) . . . . ?
C1 P1 C7 C8 142.3(7) . . . . ?
C1 P1 C7 C12 -47.9(8) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C7 P1 N1 Yb1 -119.2(5) . . . . ?
C7 P1 N1 C13 72.6(13) . . . . ?
C7 P1 C1 C2 -12.1(9) . . . . ?
C7 P1 C1 C6 169.6(7) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C13 C14 C15 C16 61.3(18) . . . . ?
C13 C14 C15 C20 -60.5(19) . . . . ?
C13 C19 C22 C20 58(2) . . . . ?
C13 C19 C22 C21 -59.5(17) . . . . ?
C14 C13 C18 C17 59.2(18) . . . . ?
C14 C13 C19 C22 -57.3(17) . . . . ?
C14 C15 C16 C17 -60.3(19) . . . . ?
C14 C15 C20 C22 61(2) . . . . ?
C15 C16 C17 C18 59(2) . . . . ?
C15 C16 C17 C21 -61.5(19) . . . . ?
C15 C20 C22 C19 -59(2) . . . . ?
C15 C20 C22 C21 61(2) . . . . ?
C16 C15 C20 C22 -60(2) . . . . ?
C16 C17 C18 C13 -60(2) . . . . ?
C16 C17 C21 C22 63.8(18) . . . . ?
C17 C21 C22 C19 55.1(18) . . . . ?
C17 C21 C22 C20 -63.5(19) . . . . ?
C18 C13 C14 C15 -58.6(17) . . . . ?
C18 C13 C19 C22 58.0(16) . . . . ?
C18 C17 C21 C22 -54.1(19) . . . . ?
C19 C13 C14 C15 57.1(18) . . . . ?
C19 C13 C18 C17 -57.0(18) . . . . ?
C20 C15 C16 C17 61.3(19) . . . . ?
C21 C17 C18 C13 56.8(19) . . . . ?
C23 P2 N2 Yb1 126.7(4) . . . . ?
C23 P2 N2 C35 -42.0(13) . . . . ?
C23 P2 C29 C30 137.6(6) . . . . ?
C23 P2 C29 C34 -52.3(6) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C29 P2 N2 Yb1 -118.2(4) . . . . ?
C29 P2 N2 C35 73.1(12) . . . . ?
C29 P2 C23 C24 -15.0(7) . . . . ?
C29 P2 C23 C28 162.2(6) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C35 C36 C37 C38 -61(2) . . . . ?
C35 C36 C37 C42 62(2) . . . . ?
C35 C41 C44 C42 -60(2) . . . . ?
C35 C41 C44 C43 61(2) . . . . ?
C36 C35 C40 C39 -61(2) . . . . ?
C36 C35 C41 C44 60(2) . . . . ?
C36 C37 C38 C39 65(2) . . . . ?
C36 C37 C42 C44 -64(2) . . . . ?
C37 C38 C39 C40 -63(2) . . . . ?
C37 C38 C39 C43 51(2) . . . . ?
C37 C42 C44 C41 61(2) . . . . ?
C37 C42 C44 C43 -56(2) . . . . ?
C38 C37 C42 C44 56(2) . . . . ?
C38 C39 C40 C35 61(2) . . . . ?
C38 C39 C43 C44 -52(2) . . . . ?
C39 C43 C44 C41 -63(2) . . . . ?
C39 C43 C44 C42 55(2) . . . . ?
C40 C35 C36 C37 58.4(17) . . . . ?
C40 C35 C41 C44 -57(2) . . . . ?
C40 C39 C43 C44 60(2) . . . . ?
C41 C35 C36 C37 -59.2(18) . . . . ?
C41 C35 C40 C39 55(2) . . . . ?
C42 C37 C38 C39 -55(2) . . . . ?
C43 C39 C40 C35 -55(2) . . . . ?
C45 P3 N3 Yb1 -122.6(4) . . . . ?
C45 P3 N3 C57 72.5(12) . . . . ?
C45 P3 C51 C52 155.3(5) . . . . ?
C45 P3 C51 C56 -28.7(7) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C45 0.0 . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
C51 P3 N3 Yb1 122.8(4) . . . . ?
C51 P3 N3 C57 -42.0(13) . . . . ?
C51 P3 C45 C46 -47.1(6) . . . . ?
C51 P3 C45 C50 145.4(6) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C57 C58 C59 C60 59(2) . . . . ?
C57 C58 C59 C64 -59(2) . . . . ?
C57 C63 C66 C64 60(2) . . . . ?
C57 C63 C66 C65 -59(2) . . . . ?
C58 C57 C62 C61 58.8(18) . . . . ?
C58 C57 C63 C66 -58.5(18) . . . . ?
C58 C59 C60 C61 -59(2) . . . . ?
C58 C59 C64 C66 60(2) . . . . ?
C59 C60 C61 C62 60(2) . . . . ?
C59 C60 C61 C65 -62(2) . . . . ?
C59 C64 C66 C63 -58(2) . . . . ?
C59 C64 C66 C65 60.6(19) . . . . ?
C60 C59 C64 C66 -61(2) . . . . ?
C60 C61 C62 C57 -61(2) . . . . ?
C60 C61 C65 C66 60(2) . . . . ?
C61 C65 C66 C63 60(2) . . . . ?
C61 C65 C66 C64 -59(2) . . . . ?
C62 C57 C58 C59 -58.4(18) . . . . ?
C62 C57 C63 C66 57.9(18) . . . . ?
C62 C61 C65 C66 -61(2) . . . . ?
C63 C57 C58 C59 58.4(18) . . . . ?
C63 C57 C62 C61 -57.5(19) . . . . ?
C64 C59 C60 C61 61(2) . . . . ?
C65 C61 C62 C57 61(2) . . . . ?
K1 O1 C67 C68 56(3) . . . . ?
K1 O1 C78 C77 -40(4) . . . . ?
K1 O2 C68 C67 53(3) . . . . ?
K1 O2 C69 C70 -53(3) . . . . ?
K1 O3 C70 C69 -48(3) . . . . ?
K1 O3 C71 C72 46(4) . . . . ?
K1 O4 C72 C71 59(3) . . . . ?
K1 O4 C73 C74 -11(5) . . . . ?
K1 O5 C74 C73 -38(5) . . . . ?
K1 O5 C75 C76 57(3) . . . . ?
K1 O6 C76 C75 60(4) . . . . ?
K1 O6 C77 C78 -54(4) . . . . ?
K1 O7 C79 C80 -146(3) . . . . ?
K1 O7 C82 C81 155(3) . . . . ?
K1 O8 C83 C84 -152(4) . . . . ?
K1 O8 C86 C85 157(4) . . . . ?
O1 C67 C68 O2 -71(4) . . . . ?
O2 C69 C70 O3 68(3) . . . . ?
O3 C71 C72 O4 -69(4) . . . . ?
O4 C73 C74 O5 33(6) . . . . ?
O5 C75 C76 O6 -75(4) . . . . ?
O6 C77 C78 O1 63(5) . . . . ?
O7 C79 C80 C81 -26(5) . . . . ?
O8 C83 C84 C85 7(7) . . . . ?
C67 O1 C78 C77 -175(4) . . . . ?
C68 O2 C69 C70 179(3) . . . . ?
C69 O2 C68 C67 180(3) . . . . ?
C70 O3 C71 C72 180(3) . . . . ?
C71 O3 C70 C69 178(3) . . . . ?
C72 O4 C73 C74 -158(3) . . . . ?
C73 O4 C72 C71 -149(3) . . . . ?
C74 O5 C75 C76 -175(3) . . . . ?
C75 O5 C74 C73 -169(4) . . . . ?
C76 O6 C77 C78 178(4) . . . . ?
C77 O6 C76 C75 -170(3) . . . . ?
C78 O1 C67 C68 -170(3) . . . . ?
C79 O7 C82 C81 -23(6) . . . . ?
C79 C80 C81 C82 16(5) . . . . ?
C80 C81 C82 O7 1(5) . . . . ?
C82 O7 C79 C80 32(6) . . . . ?
C83 O8 C86 C85 4(7) . . . . ?
C83 C84 C85 C86 -5(7) . . . . ?
C84 C85 C86 O8 1(7) . . . . ?
C86 O8 C83 C84 -7(7) . . . . ?
K1A O1A C67A C68A -46(6) . . . . ?
K1A O1A C78A C77A 37(6) . . . . ?
K1A O2A C68A C67A -58(5) . . . . ?
K1A O2A C69A C70A 56(4) . . . . ?
K1A O3A C70A C69A 50(4) . . . . ?
K1A O3A C71A C72A 16(6) . . . . ?
K1A O4A C72A C71A 59(5) . . . . ?
K1A O4A C73A C74A 35(7) . . . . ?
K1A O5A C74A C73A 45(7) . . . . ?
K1A O5A C75A C76A -39(8) . . . . ?
K1A O6A C76A C75A -46(7) . . . . ?
K1A O6A C77A C78A 53(7) . . . . ?
K1A O7A C79A C80A 150(5) . . . . ?
K1A O7A C82A C81A -158(5) . . . . ?
K1A O8A C83A C84A 163(4) . . . . ?
K1A O8A C86A C85A -151(4) . . . . ?
O1A C67A C68A O2A 68(6) . . . . ?
O2A C69A C70A O3A -71(5) . . . . ?
O3A C71A C72A O4A -47(6) . . . . ?
O4A C73A C74A O5A -50(8) . . . . ?
O5A C75A C76A O6A 55(9) . . . . ?
O6A C77A C78A O1A -59(8) . . . . ?
O7A C79A C80A C81A 30(10) . . . . ?
O8A C83A C84A C85A 2(7) . . . . ?
C67A O1A C78A C77A 177(5) . . . . ?
C68A O2A C69A C70A 179(4) . . . . ?
C69A O2A C68A C67A 180(4) . . . . ?
C70A O3A C71A C72A -120(5) . . . . ?
C71A O3A C70A C69A -175(4) . . . . ?
C72A O4A C73A C74A -119(6) . . . . ?
C73A O4A C72A C71A -146(5) . . . . ?
C74A O5A C75A C76A -177(6) . . . . ?
C75A O5A C74A C73A -178(6) . . . . ?
C76A O6A C77A C78A -170(6) . . . . ?
C77A O6A C76A C75A 179(6) . . . . ?
C78A O1A C67A C68A 174(5) . . . . ?
C79A O7A C82A C81A 26(9) . . . . ?
C79A C80A C81A C82A -10(9) . . . . ?
C80A C81A C82A O7A -11(11) . . . . ?
C82A O7A C79A C80A -33(8) . . . . ?
C83A O8A C86A C85A 34(6) . . . . ?
C83A C84A C85A C86A 17(7) . . . . ?
C84A C85A C86A O8A -30(6) . . . . ?
C86A O8A C83A C84A -24(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 349.5 24.5 ?
2 0.008 0.085 0.049 25.3 0.0 ?
3 0.000 0.500 1.000 349.5 24.4 ?
4 0.008 0.415 0.549 25.3 0.0 ?
5 -0.008 0.585 0.451 25.3 0.0 ?
6 -0.008 0.915 0.951 25.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT342_201020d_0m_a        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02135 Ang.
RESPONSE: Due to highly disordered 18-C-6.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_20200608a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2162014'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C140 H162 Gd2 N6 P6 Pd2'
_chemical_formula_sum            'C140 H162 Gd2 N6 P6 Pd2'
_chemical_formula_weight         2641.87
_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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 '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                   13.8494(7)
_cell_length_b                   13.9163(8)
_cell_length_c                   21.5292(12)
_cell_angle_alpha                76.576(2)
_cell_angle_beta                 76.284(2)
_cell_angle_gamma                61.892(2)
_cell_volume                     3520.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.525
_cell_measurement_theta_min      2.951
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0881 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.6151. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1354
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            87034
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.941
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13858
_reflns_number_total             16136
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.697
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         16136
_refine_ls_number_restraints     1698
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+20.8085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C61 \\sim C39 \\sim C33 \\sim C23 \\sim C17 \\sim C11 \\sim C44 \\sim C40 \\sim
C34 \\sim C68 \\sim C45 \\sim C67 \\sim C62 \\sim C69 \\sim C38 \\sim C56 \\sim
C70 \\sim C12 \\sim C1 \\sim C41 \\sim C55 \\sim C2 \\sim C18 \\sim C22 \\sim
C16 \\sim C43 \\sim C42 \\sim C66 \\sim C35 \\sim C26 \\sim C14 \\sim C15 \\sim
C36 \\sim C57 \\sim C37 \\sim C48 \\sim C29 \\sim C63 \\sim C51 \\sim C24 \\sim
C13 \\sim C46 \\sim C58 \\sim C4 \\sim C32 \\sim C27 \\sim C64 \\sim C7 \\sim
C19 \\sim C21 \\sim C20 \\sim C65 \\sim C60 \\sim C5 \\sim C47 \\sim C31 \\sim
C8 \\sim C52 \\sim C30 \\sim C50 \\sim C6 \\sim C25 \\sim C3 \\sim C59 \\sim
C49 \\sim C28 \\sim C10 \\sim C54 \\sim C9 \\sim C53: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3.8A
3.a Ternary CH refined with riding coordinates:
 C68(H68), C67(H67), C27(H27), C5(H5), C47(H47), C8(H8), C52(H52), C30(H30),
 C25(H25), C3(H3), C49(H49)
3.b Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B), C2(H2A,H2B), C26(H26A,H26B), C48(H48A,H48B),
 C29(H29A,H29B), C51(H51A,H51B), C24(H24A,H24B), C46(H46A,H46B), C4(H4A,H4B),
 C32(H32A,H32B), C7(H7A,H7B), C31(H31A,H31B), C50(H50A,H50B), C6(H6A,H6B),
 C28(H28A,H28B), C10(H10A,H10B), C54(H54A,H54B), C9(H9A,H9B), C53(H53A,H53B)
3.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C40(H40), C34(H34), C62(H62), C38(H38), C12(H12), C41(H41),
 C55(H55), C18(H18), C22(H22), C16(H16), C43(H43), C42(H42), C66(H66), C35(H35),
  C14(H14), C15(H15), C36(H36), C57(H57), C37(H37), C63(H63), C13(H13),
 C58(H58), C64(H64), C19(H19), C21(H21), C20(H20), C65(H65), C60(H60), C59(H59)
;
_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
Gd1 Gd 0.65527(2) 0.61050(2) 0.74250(2) 0.02394(6) Uani 1 1 d . . . . .
Pd1 Pd 0.70644(3) 0.47985(3) 0.86273(2) 0.02436(8) Uani 1 1 d . . . . .
P2 P 0.78624(10) 0.60453(10) 0.83643(6) 0.0239(2) Uani 1 1 d . . . . .
P1 P 0.73821(10) 0.36741(10) 0.78554(6) 0.0254(2) Uani 1 1 d . . . . .
P3 P 0.43407(10) 0.73720(11) 0.79376(7) 0.0307(3) Uani 1 1 d . . . . .
N2 N 0.7802(3) 0.6624(3) 0.76040(18) 0.0276(8) Uani 1 1 d . . . . .
N1 N 0.7252(3) 0.4395(3) 0.71295(19) 0.0284(8) Uani 1 1 d . . . . .
N3 N 0.4836(3) 0.7454(3) 0.7159(2) 0.0314(9) Uani 1 1 d . . . . .
C61 C 0.3750(5) 0.8688(5) 0.8262(3) 0.0413(10) Uani 1 1 d . U . . .
C39 C 0.7372(4) 0.7120(4) 0.8880(2) 0.0317(9) Uani 1 1 d . U . . .
C33 C 0.9268(4) 0.5174(4) 0.8557(3) 0.0343(9) Uani 1 1 d . U . . .
C23 C 0.8073(5) 0.7528(5) 0.7238(3) 0.0385(10) Uani 1 1 d . U . . .
C17 C 0.6550(5) 0.2898(5) 0.8070(3) 0.0389(10) Uani 1 1 d . U . . .
C11 C 0.8778(4) 0.2533(4) 0.7858(3) 0.0362(10) Uani 1 1 d . U . . .
C44 C 0.6233(5) 0.7743(4) 0.9011(3) 0.0381(10) Uani 1 1 d . U . . .
H44 H 0.577063 0.759858 0.883533 0.046 Uiso 1 1 calc R U . . .
C40 C 0.8041(5) 0.7374(4) 0.9137(3) 0.0376(10) Uani 1 1 d . U . . .
H40 H 0.880658 0.698190 0.904898 0.045 Uiso 1 1 calc R U . . .
C34 C 1.0191(5) 0.4764(5) 0.8081(3) 0.0449(11) Uani 1 1 d . U . . .
H34 H 1.011136 0.498643 0.764683 0.054 Uiso 1 1 calc R U . . .
C68 C 0.6217(5) 0.4063(5) 0.9476(2) 0.0372(11) Uani 1 1 d . U . . .
H68 H 0.664868 0.327257 0.960183 0.045 Uiso 1 1 calc R U . . .
C45 C 0.4227(5) 0.7972(5) 0.6606(3) 0.0470(11) Uani 1 1 d . U . . .
C67 C 0.6502(5) 0.4719(5) 0.9717(2) 0.0355(10) Uani 1 1 d . U . . .
H67 H 0.711678 0.429459 0.996700 0.043 Uiso 1 1 calc R U . . .
C62 C 0.4009(5) 0.9524(5) 0.7948(3) 0.0487(12) Uani 1 1 d . U . . .
H62 H 0.445152 0.945776 0.754659 0.058 Uiso 1 1 calc R U . . .
C69 C 0.5042(5) 0.4388(5) 0.9394(3) 0.0383(10) Uani 1 1 d . U . . .
H69A H 0.505681 0.395031 0.909774 0.046 Uiso 1 1 calc R U . . .
H69B H 0.470956 0.515423 0.920373 0.046 Uiso 1 1 calc R U . . .
C38 C 0.9417(5) 0.4784(5) 0.9204(3) 0.0449(12) Uani 1 1 d . U . . .
H38 H 0.881275 0.502272 0.952810 0.054 Uiso 1 1 calc R U . . .
C56 C 0.3166(5) 0.7040(5) 0.8121(3) 0.0424(10) Uani 1 1 d . U . . .
C70 C 0.4312(5) 0.4228(5) 1.0041(3) 0.0407(11) Uani 1 1 d . U . . .
H70A H 0.391662 0.384510 0.998100 0.049 Uiso 1 1 calc R U . . .
H70B H 0.478766 0.376836 1.036386 0.049 Uiso 1 1 calc R U . . .
C12 C 0.9592(5) 0.2735(5) 0.7987(3) 0.0448(11) Uani 1 1 d . U . . .
H12 H 0.940072 0.340684 0.811182 0.054 Uiso 1 1 calc R U . . .
C1 C 0.7696(5) 0.4042(5) 0.6481(3) 0.0462(11) Uani 1 1 d . U . . .
C41 C 0.7591(5) 0.8198(5) 0.9520(3) 0.0451(12) Uani 1 1 d . U . . .
H41 H 0.805430 0.835288 0.968738 0.054 Uiso 1 1 calc R U . . .
C55 C 0.3422(5) 0.5933(5) 0.8154(3) 0.0513(12) Uani 1 1 d . U . . .
H55 H 0.415999 0.542088 0.808486 0.062 Uiso 1 1 calc R U . . .
C2 C 0.7198(7) 0.5064(6) 0.6002(3) 0.0598(14) Uani 1 1 d . U . . .
H2A H 0.739115 0.562039 0.605879 0.072 Uiso 1 1 calc R U . . .
H2B H 0.639776 0.535611 0.608405 0.072 Uiso 1 1 calc R U . . .
C18 C 0.5612(5) 0.3242(6) 0.7793(3) 0.0504(12) Uani 1 1 d . U . . .
H18 H 0.543355 0.382554 0.745782 0.060 Uiso 1 1 calc R U . . .
C22 C 0.6795(6) 0.2027(5) 0.8569(3) 0.0509(12) Uani 1 1 d . U . . .
H22 H 0.742506 0.179007 0.875500 0.061 Uiso 1 1 calc R U . . .
C16 C 0.9078(5) 0.1521(5) 0.7678(3) 0.0451(11) Uani 1 1 d . U . . .
H16 H 0.854390 0.135697 0.759956 0.054 Uiso 1 1 calc R U . . .
C43 C 0.5769(5) 0.8570(5) 0.9392(3) 0.0475(12) Uani 1 1 d . U . . .
H43 H 0.500475 0.897502 0.947175 0.057 Uiso 1 1 calc R U . . .
C42 C 0.6456(6) 0.8794(5) 0.9657(3) 0.0495(13) Uani 1 1 d . U . . .
H42 H 0.615386 0.933768 0.992257 0.059 Uiso 1 1 calc R U . . .
C66 C 0.3157(5) 0.8762(6) 0.8890(3) 0.0539(13) Uani 1 1 d . U . . .
H66 H 0.301128 0.818111 0.912383 0.065 Uiso 1 1 calc R U . . .
C35 C 1.1223(5) 0.4026(5) 0.8257(4) 0.0498(12) Uani 1 1 d . U . . .
H35 H 1.182988 0.375694 0.793874 0.060 Uiso 1 1 calc R U . . .
C26 C 0.7122(6) 0.8636(5) 0.7377(3) 0.0587(14) Uani 1 1 d . U . . .
H26A H 0.701660 0.869594 0.783038 0.070 Uiso 1 1 calc R U . . .
H26B H 0.644448 0.869185 0.728292 0.070 Uiso 1 1 calc R U . . .
C14 C 1.1007(5) 0.0943(5) 0.7743(3) 0.0504(13) Uani 1 1 d . U . . .
H14 H 1.174369 0.042213 0.770296 0.060 Uiso 1 1 calc R U . . .
C15 C 1.0206(5) 0.0743(5) 0.7616(4) 0.0548(14) Uani 1 1 d . U . . .
H15 H 1.040606 0.007404 0.748457 0.066 Uiso 1 1 calc R U . . .
C36 C 1.1355(6) 0.3691(5) 0.8895(4) 0.0538(14) Uani 1 1 d . U . . .
H36 H 1.205309 0.322269 0.900852 0.065 Uiso 1 1 calc R U . . .
C57 C 0.2061(5) 0.7785(5) 0.8219(3) 0.0499(12) Uani 1 1 d . U . . .
H57 H 0.187104 0.852673 0.819607 0.060 Uiso 1 1 calc R U . . .
C37 C 1.0444(6) 0.4052(5) 0.9369(4) 0.0546(14) Uani 1 1 d . U . . .
H37 H 1.052686 0.379733 0.980136 0.066 Uiso 1 1 calc R U . . .
C48 C 0.3838(6) 0.7229(6) 0.6433(3) 0.0556(12) Uani 1 1 d . U . . .
H48A H 0.331986 0.709731 0.679234 0.067 Uiso 1 1 calc R U . . .
H48B H 0.446764 0.652616 0.636604 0.067 Uiso 1 1 calc R U . . .
C29 C 0.8205(7) 0.7477(6) 0.6515(3) 0.0560(12) Uani 1 1 d . U . . .
H29A H 0.753138 0.752540 0.642064 0.067 Uiso 1 1 calc R U . . .
H29B H 0.880498 0.677440 0.641304 0.067 Uiso 1 1 calc R U . . .
C63 C 0.3617(6) 1.0476(6) 0.8222(4) 0.0601(14) Uani 1 1 d . U . . .
H63 H 0.376844 1.105746 0.799430 0.072 Uiso 1 1 calc R U . . .
C51 C 0.3182(6) 0.9091(6) 0.6701(3) 0.0576(13) Uani 1 1 d . U . . .
H51A H 0.265946 0.897215 0.706163 0.069 Uiso 1 1 calc R U . . .
H51B H 0.339936 0.959758 0.680512 0.069 Uiso 1 1 calc R U . . .
C24 C 0.9152(6) 0.7464(6) 0.7362(3) 0.0528(12) Uani 1 1 d . U . . .
H24A H 0.976358 0.676740 0.726080 0.063 Uiso 1 1 calc R U . . .
H24B H 0.909459 0.749897 0.781434 0.063 Uiso 1 1 calc R U . . .
C13 C 1.0682(5) 0.1959(5) 0.7935(4) 0.0550(13) Uani 1 1 d . U . . .
H13 H 1.121229 0.211341 0.802918 0.066 Uiso 1 1 calc R U . . .
C46 C 0.5027(6) 0.8196(7) 0.6017(3) 0.0590(14) Uani 1 1 d . U . . .
H46A H 0.567682 0.751204 0.593603 0.071 Uiso 1 1 calc R U . . .
H46B H 0.526603 0.869512 0.610716 0.071 Uiso 1 1 calc R U . . .
C58 C 0.1232(6) 0.7442(6) 0.8350(4) 0.0611(15) Uani 1 1 d . U . . .
H58 H 0.049233 0.795251 0.841276 0.073 Uiso 1 1 calc R U . . .
C4 C 0.8947(6) 0.3649(7) 0.6327(3) 0.0636(14) Uani 1 1 d . U . . .
H4A H 0.930953 0.299856 0.662579 0.076 Uiso 1 1 calc R U . . .
H4B H 0.912707 0.421784 0.637817 0.076 Uiso 1 1 calc R U . . .
C32 C 0.9517(7) 0.8315(7) 0.6238(4) 0.0664(15) Uani 1 1 d . U . . .
H32A H 1.012229 0.760896 0.614741 0.080 Uiso 1 1 calc R U . . .
H32B H 0.969479 0.888927 0.596740 0.080 Uiso 1 1 calc R U . . .
C27 C 0.7371(7) 0.9588(6) 0.6957(4) 0.0684(16) Uani 1 1 d . U . . .
H27 H 0.676479 1.029836 0.705742 0.082 Uiso 1 1 calc R U . . .
C64 C 0.3018(6) 1.0559(6) 0.8819(4) 0.0626(15) Uani 1 1 d . U . . .
H64 H 0.275879 1.119644 0.900161 0.075 Uiso 1 1 calc R U . . .
C7 C 0.7407(7) 0.3180(6) 0.6376(3) 0.0591(13) Uani 1 1 d . U . . .
H7A H 0.660919 0.345220 0.644426 0.071 Uiso 1 1 calc R U . . .
H7B H 0.771016 0.252306 0.668376 0.071 Uiso 1 1 calc R U . . .
C19 C 0.4927(6) 0.2695(7) 0.8025(4) 0.0639(15) Uani 1 1 d . U . . .
H19 H 0.429926 0.290966 0.784150 0.077 Uiso 1 1 calc R U . . .
C21 C 0.6120(7) 0.1508(7) 0.8793(4) 0.0675(16) Uani 1 1 d . U . . .
H21 H 0.629617 0.092634 0.912899 0.081 Uiso 1 1 calc R U . . .
C20 C 0.5205(7) 0.1838(7) 0.8528(4) 0.0706(16) Uani 1 1 d . U . . .
H20 H 0.475270 0.148296 0.868714 0.085 Uiso 1 1 calc R U . . .
C65 C 0.2792(6) 0.9710(6) 0.9155(4) 0.0617(15) Uani 1 1 d . U . . .
H65 H 0.238702 0.977085 0.956733 0.074 Uiso 1 1 calc R U . . .
C60 C 0.2614(6) 0.5589(6) 0.8286(4) 0.0657(16) Uani 1 1 d . U . . .
H60 H 0.280355 0.484647 0.830891 0.079 Uiso 1 1 calc R U . . .
C5 C 0.9373(8) 0.3378(8) 0.5624(4) 0.0793(19) Uani 1 1 d . U . . .
H5 H 1.017571 0.313050 0.553780 0.095 Uiso 1 1 calc R U . . .
C47 C 0.4427(7) 0.8711(7) 0.5409(4) 0.0669(15) Uani 1 1 d . U . . .
H47 H 0.494087 0.884505 0.503987 0.080 Uiso 1 1 calc R U . . .
C31 C 0.7490(7) 0.9501(7) 0.6254(4) 0.0688(15) Uani 1 1 d . U . . .
H31A H 0.761874 1.010616 0.598525 0.083 Uiso 1 1 calc R U . . .
H31B H 0.681036 0.955201 0.616629 0.083 Uiso 1 1 calc R U . . .
C8 C 0.7889(8) 0.2891(7) 0.5671(4) 0.0721(15) Uani 1 1 d . U . . .
H8 H 0.771149 0.231744 0.561173 0.086 Uiso 1 1 calc R U . . .
C52 C 0.2628(7) 0.9597(7) 0.6104(4) 0.0689(16) Uani 1 1 d . U . . .
H52 H 0.198252 1.029970 0.617622 0.083 Uiso 1 1 calc R U . . .
C30 C 0.8451(7) 0.8413(6) 0.6088(3) 0.0631(14) Uani 1 1 d . U . . .
H30 H 0.852971 0.836142 0.563025 0.076 Uiso 1 1 calc R U . . .
C50 C 0.4104(7) 0.7912(7) 0.5268(4) 0.0736(17) Uani 1 1 d . U . . .
H50A H 0.475555 0.722000 0.520892 0.088 Uiso 1 1 calc R U . . .
H50B H 0.378114 0.819457 0.487240 0.088 Uiso 1 1 calc R U . . .
C6 C 0.8842(7) 0.4395(7) 0.5152(4) 0.0760(18) Uani 1 1 d . U . . .
H6A H 0.903840 0.495916 0.519241 0.091 Uiso 1 1 calc R U . . .
H6B H 0.910936 0.422188 0.471405 0.091 Uiso 1 1 calc R U . . .
C25 C 0.9379(7) 0.8418(6) 0.6943(3) 0.0610(13) Uani 1 1 d . U . . .
H25 H 1.005873 0.837491 0.703565 0.073 Uiso 1 1 calc R U . . .
C3 C 0.7625(8) 0.4806(8) 0.5288(4) 0.0737(17) Uani 1 1 d . U . . .
H3 H 0.727344 0.547064 0.498653 0.088 Uiso 1 1 calc R U . . .
C59 C 0.1507(6) 0.6343(6) 0.8387(4) 0.0646(15) Uani 1 1 d . U . . .
H59 H 0.095468 0.610772 0.847833 0.078 Uiso 1 1 calc R U . . .
C49 C 0.3274(7) 0.7722(7) 0.5821(4) 0.0659(14) Uani 1 1 d . U . . .
H49 H 0.304700 0.721064 0.572327 0.079 Uiso 1 1 calc R U . . .
C28 C 0.8438(7) 0.9483(6) 0.7090(4) 0.0674(15) Uani 1 1 d . U . . .
H28A H 0.858927 1.007981 0.682868 0.081 Uiso 1 1 calc R U . . .
H28B H 0.836342 0.954394 0.754008 0.081 Uiso 1 1 calc R U . . .
C10 C 0.9142(8) 0.2470(8) 0.5561(4) 0.086(2) Uani 1 1 d . U . . .
H10A H 0.947174 0.183681 0.587805 0.103 Uiso 1 1 calc R U . . .
H10B H 0.945137 0.225208 0.513369 0.103 Uiso 1 1 calc R U . . .
C54 C 0.2267(7) 0.8802(7) 0.5945(4) 0.0733(16) Uani 1 1 d . U . . .
H54A H 0.174882 0.866741 0.630363 0.088 Uiso 1 1 calc R U . . .
H54B H 0.189736 0.912811 0.556638 0.088 Uiso 1 1 calc R U . . .
C9 C 0.7365(8) 0.3904(7) 0.5204(4) 0.0783(17) Uani 1 1 d . U . . .
H9A H 0.656934 0.415515 0.527710 0.094 Uiso 1 1 calc R U . . .
H9B H 0.764181 0.373260 0.476527 0.094 Uiso 1 1 calc R U . . .
C53 C 0.3445(7) 0.9778(7) 0.5522(4) 0.0737(17) Uani 1 1 d . U . . .
H53A H 0.308136 1.009882 0.514112 0.088 Uiso 1 1 calc R U . . .
H53B H 0.368218 1.028624 0.560326 0.088 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
Gd1 Pd1 2.8247(4) . ?
Gd1 P2 2.9843(11) . ?
Gd1 P1 3.0016(12) . ?
Gd1 P3 2.8146(13) . ?
Gd1 N2 2.299(4) . ?
Gd1 N1 2.291(4) . ?
Gd1 N3 2.334(4) . ?
Pd1 P2 2.3678(12) . ?
Pd1 P1 2.3697(12) . ?
Pd1 C68 2.238(5) . ?
Pd1 C67 2.284(5) . ?
P2 N2 1.650(4) . ?
P2 C39 1.842(5) . ?
P2 C33 1.832(5) . ?
P1 N1 1.648(4) . ?
P1 C17 1.843(5) . ?
P1 C11 1.835(5) . ?
P3 N3 1.652(4) . ?
P3 C61 1.850(6) . ?
P3 C56 1.826(6) . ?
N2 C23 1.481(6) . ?
N1 C1 1.481(7) . ?
N3 C45 1.467(7) . ?
C61 C62 1.361(9) . ?
C61 C66 1.403(9) . ?
C39 C44 1.390(8) . ?
C39 C40 1.390(7) . ?
C33 C34 1.404(8) . ?
C33 C38 1.400(8) . ?
C23 C26 1.522(9) . ?
C23 C29 1.538(8) . ?
C23 C24 1.537(8) . ?
C17 C18 1.386(9) . ?
C17 C22 1.386(8) . ?
C11 C12 1.383(8) . ?
C11 C16 1.390(7) . ?
C44 H44 0.9300 . ?
C44 C43 1.379(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(8) . ?
C68 H68 0.9800 . ?
C68 C67 1.383(7) . ?
C68 C69 1.513(8) . ?
C45 C48 1.515(8) . ?
C45 C51 1.564(9) . ?
C45 C46 1.552(9) . ?
C67 H67 0.9800 . ?
C67 C70 1.486(8) 2_667 ?
C62 H62 0.9300 . ?
C62 C63 1.390(9) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.552(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.376(8) . ?
C56 C55 1.396(8) . ?
C56 C57 1.384(8) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.377(8) . ?
C1 C2 1.515(10) . ?
C1 C4 1.526(10) . ?
C1 C7 1.507(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.382(9) . ?
C55 H55 0.9300 . ?
C55 C60 1.363(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.570(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.417(9) . ?
C22 H22 0.9300 . ?
C22 C21 1.374(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.417(8) . ?
C43 H43 0.9300 . ?
C43 C42 1.395(9) . ?
C42 H42 0.9300 . ?
C66 H66 0.9300 . ?
C66 C65 1.381(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.555(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(9) . ?
C14 C13 1.400(8) . ?
C15 H15 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.384(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.388(9) . ?
C37 H37 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.543(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.540(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.352(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.508(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.542(9) . ?
C13 H13 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.561(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.378(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.554(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C30 1.524(11) . ?
C32 C25 1.516(10) . ?
C27 H27 0.9800 . ?
C27 C31 1.511(11) . ?
C27 C28 1.505(11) . ?
C64 H64 0.9300 . ?
C64 C65 1.364(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.569(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(11) . ?
C21 H21 0.9300 . ?
C21 C20 1.347(11) . ?
C20 H20 0.9300 . ?
C65 H65 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.390(10) . ?
C5 H5 0.9800 . ?
C5 C6 1.511(12) . ?
C5 C10 1.482(13) . ?
C47 H47 0.9800 . ?
C47 C50 1.489(12) . ?
C47 C53 1.491(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.523(11) . ?
C8 H8 0.9800 . ?
C8 C10 1.524(12) . ?
C8 C9 1.499(12) . ?
C52 H52 0.9800 . ?
C52 C54 1.541(12) . ?
C52 C53 1.537(11) . ?
C30 H30 0.9800 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.516(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C3 1.479(12) . ?
C25 H25 0.9800 . ?
C25 C28 1.481(11) . ?
C3 H3 0.9800 . ?
C3 C9 1.518(12) . ?
C59 H59 0.9300 . ?
C49 H49 0.9800 . ?
C49 C54 1.521(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?

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
Pd1 Gd1 P2 48.01(2) . . ?
Pd1 Gd1 P1 47.88(2) . . ?
P2 Gd1 P1 85.87(3) . . ?
P3 Gd1 Pd1 92.95(3) . . ?
P3 Gd1 P2 104.00(4) . . ?
P3 Gd1 P1 114.36(4) . . ?
N2 Gd1 Pd1 80.53(10) . . ?
N2 Gd1 P2 33.31(10) . . ?
N2 Gd1 P1 107.95(11) . . ?
N2 Gd1 P3 114.57(11) . . ?
N2 Gd1 N3 119.43(15) . . ?
N1 Gd1 Pd1 80.49(10) . . ?
N1 Gd1 P2 109.82(10) . . ?
N1 Gd1 P1 32.94(10) . . ?
N1 Gd1 P3 125.92(11) . . ?
N1 Gd1 N2 116.98(15) . . ?
N1 Gd1 N3 119.36(15) . . ?
N3 Gd1 Pd1 128.48(11) . . ?
N3 Gd1 P2 129.40(10) . . ?
N3 Gd1 P1 131.41(11) . . ?
N3 Gd1 P3 35.93(11) . . ?
P2 Pd1 Gd1 69.52(3) . . ?
P2 Pd1 P1 118.78(4) . . ?
P1 Pd1 Gd1 69.97(3) . . ?
C68 Pd1 Gd1 136.98(15) . . ?
C68 Pd1 P2 140.55(14) . . ?
C68 Pd1 P1 99.93(14) . . ?
C68 Pd1 C67 35.61(18) . . ?
C67 Pd1 Gd1 143.87(15) . . ?
C67 Pd1 P2 104.97(14) . . ?
C67 Pd1 P1 134.23(14) . . ?
Pd1 P2 Gd1 62.46(3) . . ?
N2 P2 Gd1 49.89(13) . . ?
N2 P2 Pd1 110.96(14) . . ?
N2 P2 C39 109.1(2) . . ?
N2 P2 C33 114.6(2) . . ?
C39 P2 Gd1 123.45(17) . . ?
C39 P2 Pd1 118.40(17) . . ?
C33 P2 Gd1 135.39(17) . . ?
C33 P2 Pd1 102.60(16) . . ?
C33 P2 C39 100.9(2) . . ?
Pd1 P1 Gd1 62.15(3) . . ?
N1 P1 Gd1 49.09(13) . . ?
N1 P1 Pd1 110.67(14) . . ?
N1 P1 C17 112.1(2) . . ?
N1 P1 C11 110.1(2) . . ?
C17 P1 Gd1 126.5(2) . . ?
C17 P1 Pd1 114.25(18) . . ?
C11 P1 Gd1 132.74(18) . . ?
C11 P1 Pd1 109.06(17) . . ?
C11 P1 C17 100.1(3) . . ?
N3 P3 Gd1 55.96(14) . . ?
N3 P3 C61 113.7(3) . . ?
N3 P3 C56 112.7(2) . . ?
C61 P3 Gd1 128.16(19) . . ?
C56 P3 Gd1 129.23(19) . . ?
C56 P3 C61 102.3(3) . . ?
P2 N2 Gd1 96.80(17) . . ?
C23 N2 Gd1 128.1(3) . . ?
C23 N2 P2 131.2(3) . . ?
P1 N1 Gd1 97.97(18) . . ?
C1 N1 Gd1 129.7(3) . . ?
C1 N1 P1 130.8(4) . . ?
P3 N3 Gd1 88.12(17) . . ?
C45 N3 Gd1 140.9(4) . . ?
C45 N3 P3 128.7(4) . . ?
C62 C61 P3 121.6(5) . . ?
C62 C61 C66 118.9(6) . . ?
C66 C61 P3 118.8(5) . . ?
C44 C39 P2 116.7(4) . . ?
C40 C39 P2 125.6(4) . . ?
C40 C39 C44 117.6(5) . . ?
C34 C33 P2 122.7(4) . . ?
C38 C33 P2 118.9(4) . . ?
C38 C33 C34 117.9(5) . . ?
N2 C23 C26 110.2(5) . . ?
N2 C23 C29 107.6(4) . . ?
N2 C23 C24 114.6(5) . . ?
C26 C23 C29 107.5(5) . . ?
C26 C23 C24 109.3(5) . . ?
C24 C23 C29 107.4(5) . . ?
C18 C17 P1 121.4(5) . . ?
C22 C17 P1 119.2(5) . . ?
C22 C17 C18 119.1(5) . . ?
C12 C11 P1 117.6(4) . . ?
C12 C11 C16 118.6(5) . . ?
C16 C11 P1 123.5(4) . . ?
C39 C44 H44 119.0 . . ?
C43 C44 C39 121.9(5) . . ?
C43 C44 H44 119.0 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(5) . . ?
C41 C40 H40 119.4 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(6) . . ?
C35 C34 H34 119.9 . . ?
Pd1 C68 H68 114.0 . . ?
C67 C68 Pd1 74.0(3) . . ?
C67 C68 H68 114.0 . . ?
C67 C68 C69 122.9(5) . . ?
C69 C68 Pd1 111.5(4) . . ?
C69 C68 H68 114.0 . . ?
N3 C45 C48 112.0(5) . . ?
N3 C45 C51 114.7(5) . . ?
N3 C45 C46 107.8(5) . . ?
C48 C45 C51 106.7(5) . . ?
C48 C45 C46 107.9(6) . . ?
C46 C45 C51 107.5(6) . . ?
Pd1 C67 H67 113.0 . . ?
C68 C67 Pd1 70.4(3) . . ?
C68 C67 H67 113.0 . . ?
C68 C67 C70 123.9(5) . 2_667 ?
C70 C67 Pd1 116.7(4) 2_667 . ?
C70 C67 H67 113.0 2_667 . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.7(7) . . ?
C63 C62 H62 119.7 . . ?
C68 C69 H69A 109.0 . . ?
C68 C69 H69B 109.0 . . ?
C68 C69 C70 112.9(5) . . ?
H69A C69 H69B 107.8 . . ?
C70 C69 H69A 109.0 . . ?
C70 C69 H69B 109.0 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(6) . . ?
C37 C38 H38 119.5 . . ?
C55 C56 P3 116.1(4) . . ?
C57 C56 P3 125.9(5) . . ?
C57 C56 C55 118.0(5) . . ?
C67 C70 C69 113.2(5) 2_667 . ?
C67 C70 H70A 108.9 2_667 . ?
C67 C70 H70B 108.9 2_667 . ?
C69 C70 H70A 108.9 . . ?
C69 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
N1 C1 C2 106.2(5) . . ?
N1 C1 C4 111.5(5) . . ?
N1 C1 C7 114.3(5) . . ?
C2 C1 C4 106.0(6) . . ?
C7 C1 C2 108.6(6) . . ?
C7 C1 C4 109.8(6) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(5) . . ?
C42 C41 H41 119.8 . . ?
C56 C55 H55 119.3 . . ?
C60 C55 C56 121.3(6) . . ?
C60 C55 H55 119.3 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.4(6) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(7) . . ?
C19 C18 H18 120.3 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.0(7) . . ?
C21 C22 H22 119.5 . . ?
C11 C16 H16 120.4 . . ?
C11 C16 C15 119.3(6) . . ?
C15 C16 H16 120.4 . . ?
C44 C43 H43 120.3 . . ?
C44 C43 C42 119.5(6) . . ?
C42 C43 H43 120.3 . . ?
C41 C42 C43 119.3(5) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C61 C66 H66 120.5 . . ?
C65 C66 C61 119.1(7) . . ?
C65 C66 H66 120.5 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C23 C26 H26A 109.6 . . ?
C23 C26 H26B 109.6 . . ?
C23 C26 C27 110.3(6) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C15 C14 H14 121.1 . . ?
C15 C14 C13 117.7(6) . . ?
C13 C14 H14 121.1 . . ?
C16 C15 H15 119.0 . . ?
C14 C15 C16 122.0(6) . . ?
C14 C15 H15 119.0 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121.1(6) . . ?
C58 C57 H57 119.5 . . ?
C38 C37 C36 120.4(6) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C45 C48 H48A 109.0 . . ?
C45 C48 H48B 109.0 . . ?
C45 C48 C49 112.8(6) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C23 C29 H29A 109.2 . . ?
C23 C29 H29B 109.2 . . ?
C23 C29 C30 111.8(5) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.1(7) . . ?
C64 C63 H63 119.9 . . ?
C45 C51 H51A 109.3 . . ?
C45 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 C45 111.7(6) . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.6(5) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C12 C13 C14 121.2(6) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C45 C46 C47 109.7(6) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.8(6) . . ?
C59 C58 H58 120.1 . . ?
C1 C4 H4A 109.6 . . ?
C1 C4 H4B 109.6 . . ?
C1 C4 C5 110.4(6) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
C30 C32 H32A 109.7 . . ?
C30 C32 H32B 109.7 . . ?
C25 C32 H32A 109.7 . . ?
C25 C32 H32B 109.7 . . ?
C25 C32 C30 109.8(6) . . ?
C26 C27 H27 109.9 . . ?
C31 C27 C26 108.6(7) . . ?
C31 C27 H27 109.9 . . ?
C28 C27 C26 109.6(6) . . ?
C28 C27 H27 109.9 . . ?
C28 C27 C31 109.1(7) . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(7) . . ?
C65 C64 H64 119.9 . . ?
C1 C7 H7A 109.6 . . ?
C1 C7 H7B 109.6 . . ?
C1 C7 C8 110.1(6) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 H19 120.5 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(7) . . ?
C20 C21 H21 119.8 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(7) . . ?
C21 C20 H20 119.5 . . ?
C66 C65 H65 119.6 . . ?
C64 C65 C66 120.9(7) . . ?
C64 C65 H65 119.6 . . ?
C55 C60 H60 119.9 . . ?
C55 C60 C59 120.2(7) . . ?
C59 C60 H60 119.9 . . ?
C4 C5 H5 108.6 . . ?
C6 C5 C4 110.1(7) . . ?
C6 C5 H5 108.6 . . ?
C10 C5 C4 109.0(7) . . ?
C10 C5 H5 108.6 . . ?
C10 C5 C6 112.0(8) . . ?
C46 C47 H47 108.9 . . ?
C50 C47 C46 108.5(6) . . ?
C50 C47 H47 108.9 . . ?
C50 C47 C53 111.5(7) . . ?
C53 C47 C46 110.0(7) . . ?
C53 C47 H47 108.9 . . ?
C27 C31 H31A 109.6 . . ?
C27 C31 H31B 109.6 . . ?
C27 C31 C30 110.3(6) . . ?
H31A C31 H31B 108.1 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C7 C8 H8 109.2 . . ?
C10 C8 C7 109.7(7) . . ?
C10 C8 H8 109.2 . . ?
C9 C8 C7 108.7(7) . . ?
C9 C8 H8 109.2 . . ?
C9 C8 C10 110.7(8) . . ?
C51 C52 H52 109.9 . . ?
C51 C52 C54 109.3(7) . . ?
C51 C52 C53 110.4(6) . . ?
C54 C52 H52 109.9 . . ?
C53 C52 H52 109.9 . . ?
C53 C52 C54 107.4(7) . . ?
C29 C30 H30 110.2 . . ?
C32 C30 C29 108.4(6) . . ?
C32 C30 H30 110.2 . . ?
C31 C30 C29 107.9(6) . . ?
C31 C30 C32 109.9(7) . . ?
C31 C30 H30 110.2 . . ?
C47 C50 H50A 109.7 . . ?
C47 C50 H50B 109.7 . . ?
C47 C50 C49 110.1(7) . . ?
H50A C50 H50B 108.2 . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C3 C6 C5 109.5(7) . . ?
C3 C6 H6A 109.8 . . ?
C3 C6 H6B 109.8 . . ?
C24 C25 H25 109.5 . . ?
C32 C25 C24 108.5(6) . . ?
C32 C25 H25 109.5 . . ?
C28 C25 C24 109.7(6) . . ?
C28 C25 C32 110.0(7) . . ?
C28 C25 H25 109.5 . . ?
C2 C3 H3 110.0 . . ?
C6 C3 C2 109.6(7) . . ?
C6 C3 H3 110.0 . . ?
C6 C3 C9 107.5(8) . . ?
C9 C3 C2 109.5(7) . . ?
C9 C3 H3 110.0 . . ?
C58 C59 C60 119.6(6) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C48 C49 H49 110.0 . . ?
C50 C49 C48 107.8(6) . . ?
C50 C49 H49 110.0 . . ?
C50 C49 C54 110.8(7) . . ?
C54 C49 C48 108.2(6) . . ?
C54 C49 H49 110.0 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C25 C28 C27 111.6(7) . . ?
C25 C28 H28A 109.3 . . ?
C25 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C5 C10 C8 107.4(7) . . ?
C5 C10 H10A 110.2 . . ?
C5 C10 H10B 110.2 . . ?
C8 C10 H10A 110.2 . . ?
C8 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C52 C54 H54A 109.7 . . ?
C52 C54 H54B 109.7 . . ?
C49 C54 C52 109.7(7) . . ?
C49 C54 H54A 109.7 . . ?
C49 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C8 C9 C3 110.2(7) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C3 C9 H9A 109.6 . . ?
C3 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C47 C53 C52 110.1(7) . . ?
C47 C53 H53A 109.6 . . ?
C47 C53 H53B 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?

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
Gd1 P2 N2 C23 158.5(6) . . . . ?
Gd1 P2 C39 C44 24.0(5) . . . . ?
Gd1 P2 C39 C40 -154.6(4) . . . . ?
Gd1 P2 C33 C34 38.9(6) . . . . ?
Gd1 P2 C33 C38 -132.8(4) . . . . ?
Gd1 P1 N1 C1 166.9(6) . . . . ?
Gd1 P1 C17 C18 29.2(6) . . . . ?
Gd1 P1 C17 C22 -143.5(4) . . . . ?
Gd1 P1 C11 C12 36.1(6) . . . . ?
Gd1 P1 C11 C16 -137.4(4) . . . . ?
Gd1 P3 N3 C45 165.5(5) . . . . ?
Gd1 P3 C61 C62 45.3(6) . . . . ?
Gd1 P3 C61 C66 -125.1(4) . . . . ?
Gd1 P3 C56 C55 16.2(6) . . . . ?
Gd1 P3 C56 C57 -162.9(5) . . . . ?
Gd1 N2 C23 C26 72.0(6) . . . . ?
Gd1 N2 C23 C29 -44.9(6) . . . . ?
Gd1 N2 C23 C24 -164.2(4) . . . . ?
Gd1 N1 C1 C2 -22.6(7) . . . . ?
Gd1 N1 C1 C4 92.4(6) . . . . ?
Gd1 N1 C1 C7 -142.3(5) . . . . ?
Gd1 N3 C45 C48 75.1(7) . . . . ?
Gd1 N3 C45 C51 -163.2(5) . . . . ?
Gd1 N3 C45 C46 -43.4(8) . . . . ?
Pd1 P2 N2 Gd1 14.07(18) . . . . ?
Pd1 P2 N2 C23 172.5(4) . . . . ?
Pd1 P2 C39 C44 -50.2(5) . . . . ?
Pd1 P2 C39 C40 131.2(4) . . . . ?
Pd1 P2 C33 C34 102.3(4) . . . . ?
Pd1 P2 C33 C38 -69.4(4) . . . . ?
Pd1 P1 N1 Gd1 -9.04(19) . . . . ?
Pd1 P1 N1 C1 157.9(4) . . . . ?
Pd1 P1 C17 C18 101.4(5) . . . . ?
Pd1 P1 C17 C22 -71.2(5) . . . . ?
Pd1 P1 C11 C12 -33.1(5) . . . . ?
Pd1 P1 C11 C16 153.3(5) . . . . ?
Pd1 C68 C67 C70 109.5(5) . . . 2_667 ?
Pd1 C68 C69 C70 -161.4(4) . . . . ?
P2 N2 C23 C26 -80.4(6) . . . . ?
P2 N2 C23 C29 162.7(4) . . . . ?
P2 N2 C23 C24 43.4(7) . . . . ?
P2 C39 C44 C43 179.9(5) . . . . ?
P2 C39 C40 C41 -180.0(4) . . . . ?
P2 C33 C34 C35 -174.1(4) . . . . ?
P2 C33 C38 C37 174.3(5) . . . . ?
P1 N1 C1 C2 174.3(4) . . . . ?
P1 N1 C1 C4 -70.7(7) . . . . ?
P1 N1 C1 C7 54.6(8) . . . . ?
P1 C17 C18 C19 -172.8(5) . . . . ?
P1 C17 C22 C21 172.5(6) . . . . ?
P1 C11 C12 C13 -173.4(5) . . . . ?
P1 C11 C16 C15 171.9(5) . . . . ?
P3 N3 C45 C48 -81.5(7) . . . . ?
P3 N3 C45 C51 40.2(7) . . . . ?
P3 N3 C45 C46 159.9(5) . . . . ?
P3 C61 C62 C63 -175.5(5) . . . . ?
P3 C61 C66 C65 174.7(5) . . . . ?
P3 C56 C55 C60 -179.9(6) . . . . ?
P3 C56 C57 C58 179.4(6) . . . . ?
N2 P2 C39 C44 77.9(4) . . . . ?
N2 P2 C39 C40 -100.6(5) . . . . ?
N2 P2 C33 C34 -18.1(5) . . . . ?
N2 P2 C33 C38 170.3(4) . . . . ?
N2 C23 C26 C27 -176.1(5) . . . . ?
N2 C23 C29 C30 178.0(6) . . . . ?
N2 C23 C24 C25 178.2(5) . . . . ?
N1 P1 C17 C18 -25.5(6) . . . . ?
N1 P1 C17 C22 161.9(5) . . . . ?
N1 P1 C11 C12 88.5(5) . . . . ?
N1 P1 C11 C16 -85.1(5) . . . . ?
N1 C1 C2 C3 178.8(6) . . . . ?
N1 C1 C4 C5 -175.3(6) . . . . ?
N1 C1 C7 C8 178.5(6) . . . . ?
N3 P3 C61 C62 -19.1(5) . . . . ?
N3 P3 C61 C66 170.5(4) . . . . ?
N3 P3 C56 C55 80.0(5) . . . . ?
N3 P3 C56 C57 -99.1(6) . . . . ?
N3 C45 C48 C49 -175.6(6) . . . . ?
N3 C45 C51 C52 177.5(6) . . . . ?
N3 C45 C46 C47 178.1(6) . . . . ?
C61 P3 N3 Gd1 121.2(2) . . . . ?
C61 P3 N3 C45 -73.3(5) . . . . ?
C61 P3 C56 C55 -157.5(5) . . . . ?
C61 P3 C56 C57 23.5(7) . . . . ?
C61 C62 C63 C64 3.2(10) . . . . ?
C61 C66 C65 C64 -1.1(10) . . . . ?
C39 P2 N2 Gd1 -118.1(2) . . . . ?
C39 P2 N2 C23 40.3(5) . . . . ?
C39 P2 C33 C34 -135.1(4) . . . . ?
C39 P2 C33 C38 53.3(5) . . . . ?
C39 C44 C43 C42 0.0(9) . . . . ?
C39 C40 C41 C42 -0.1(9) . . . . ?
C33 P2 N2 Gd1 129.7(2) . . . . ?
C33 P2 N2 C23 -71.9(5) . . . . ?
C33 P2 C39 C44 -161.1(4) . . . . ?
C33 P2 C39 C40 20.3(5) . . . . ?
C33 C34 C35 C36 -0.1(9) . . . . ?
C33 C38 C37 C36 0.4(10) . . . . ?
C23 C26 C27 C31 61.3(8) . . . . ?
C23 C26 C27 C28 -57.7(8) . . . . ?
C23 C29 C30 C32 59.5(8) . . . . ?
C23 C29 C30 C31 -59.6(8) . . . . ?
C23 C24 C25 C32 -61.8(8) . . . . ?
C23 C24 C25 C28 58.4(8) . . . . ?
C17 P1 N1 Gd1 119.8(2) . . . . ?
C17 P1 N1 C1 -73.3(5) . . . . ?
C17 P1 C11 C12 -153.3(5) . . . . ?
C17 P1 C11 C16 33.1(6) . . . . ?
C17 C18 C19 C20 0.7(11) . . . . ?
C17 C22 C21 C20 0.2(12) . . . . ?
C11 P1 N1 Gd1 -129.7(2) . . . . ?
C11 P1 N1 C1 37.2(5) . . . . ?
C11 P1 C17 C18 -142.2(5) . . . . ?
C11 P1 C17 C22 45.2(5) . . . . ?
C11 C12 C13 C14 0.7(11) . . . . ?
C11 C16 C15 C14 1.7(11) . . . . ?
C44 C39 C40 C41 1.5(8) . . . . ?
C44 C43 C42 C41 1.4(10) . . . . ?
C40 C39 C44 C43 -1.5(8) . . . . ?
C40 C41 C42 C43 -1.4(10) . . . . ?
C34 C33 C38 C37 2.3(8) . . . . ?
C34 C35 C36 C37 2.9(10) . . . . ?
C68 C69 C70 C67 106.4(6) . . . 2_667 ?
C45 C48 C49 C50 59.1(9) . . . . ?
C45 C48 C49 C54 -60.7(8) . . . . ?
C45 C51 C52 C54 59.9(8) . . . . ?
C45 C51 C52 C53 -58.0(9) . . . . ?
C45 C46 C47 C50 -61.3(8) . . . . ?
C45 C46 C47 C53 61.0(9) . . . . ?
C67 C68 C69 C70 -77.0(6) . . . . ?
C62 C61 C66 C65 4.1(9) . . . . ?
C62 C63 C64 C65 -0.2(11) . . . . ?
C69 C68 C67 Pd1 -105.5(5) . . . . ?
C69 C68 C67 C70 4.0(8) . . . 2_667 ?
C38 C33 C34 C35 -2.4(8) . . . . ?
C56 P3 N3 Gd1 -123.0(2) . . . . ?
C56 P3 N3 C45 42.5(5) . . . . ?
C56 P3 C61 C62 -140.9(5) . . . . ?
C56 P3 C61 C66 48.6(5) . . . . ?
C56 C55 C60 C59 0.4(12) . . . . ?
C56 C57 C58 C59 0.3(12) . . . . ?
C12 C11 C16 C15 -1.7(9) . . . . ?
C1 C2 C3 C6 -60.9(9) . . . . ?
C1 C2 C3 C9 56.8(9) . . . . ?
C1 C4 C5 C6 61.2(9) . . . . ?
C1 C4 C5 C10 -62.1(9) . . . . ?
C1 C7 C8 C10 59.0(9) . . . . ?
C1 C7 C8 C9 -62.3(9) . . . . ?
C55 C56 C57 C58 0.4(10) . . . . ?
C55 C60 C59 C58 0.2(13) . . . . ?
C2 C1 C4 C5 -60.1(8) . . . . ?
C2 C1 C7 C8 60.2(8) . . . . ?
C2 C3 C9 C8 -58.1(9) . . . . ?
C18 C17 C22 C21 -0.3(10) . . . . ?
C18 C19 C20 C21 -0.9(13) . . . . ?
C22 C17 C18 C19 -0.1(9) . . . . ?
C22 C21 C20 C19 0.5(13) . . . . ?
C16 C11 C12 C13 0.5(10) . . . . ?
C66 C61 C62 C63 -5.1(9) . . . . ?
C35 C36 C37 C38 -3.0(10) . . . . ?
C26 C23 C29 C30 59.3(7) . . . . ?
C26 C23 C24 C25 -57.5(7) . . . . ?
C26 C27 C31 C30 -61.3(9) . . . . ?
C26 C27 C28 C25 59.3(8) . . . . ?
C15 C14 C13 C12 -0.7(11) . . . . ?
C57 C56 C55 C60 -0.7(11) . . . . ?
C57 C58 C59 C60 -0.6(13) . . . . ?
C48 C45 C51 C52 -57.9(8) . . . . ?
C48 C45 C46 C47 57.0(8) . . . . ?
C48 C49 C54 C52 59.4(8) . . . . ?
C29 C23 C26 C27 -59.2(7) . . . . ?
C29 C23 C24 C25 58.8(7) . . . . ?
C63 C64 C65 C66 -0.8(11) . . . . ?
C51 C45 C48 C49 58.1(8) . . . . ?
C51 C45 C46 C47 -57.7(7) . . . . ?
C51 C52 C54 C49 -60.4(9) . . . . ?
C51 C52 C53 C47 58.9(9) . . . . ?
C24 C23 C26 C27 57.0(7) . . . . ?
C24 C23 C29 C30 -58.2(8) . . . . ?
C24 C25 C28 C27 -59.6(8) . . . . ?
C13 C14 C15 C16 -0.5(11) . . . . ?
C46 C45 C48 C49 -57.1(8) . . . . ?
C46 C45 C51 C52 57.6(7) . . . . ?
C46 C47 C50 C49 63.7(8) . . . . ?
C46 C47 C53 C52 -60.0(9) . . . . ?
C4 C1 C2 C3 60.0(7) . . . . ?
C4 C1 C7 C8 -55.3(8) . . . . ?
C4 C5 C6 C3 -59.3(10) . . . . ?
C4 C5 C10 C8 64.1(9) . . . . ?
C32 C25 C28 C27 59.7(8) . . . . ?
C27 C31 C30 C29 60.1(8) . . . . ?
C27 C31 C30 C32 -57.9(8) . . . . ?
C7 C1 C2 C3 -57.8(8) . . . . ?
C7 C1 C4 C5 56.9(8) . . . . ?
C7 C8 C10 C5 -62.9(9) . . . . ?
C7 C8 C9 C3 60.7(9) . . . . ?
C5 C6 C3 C2 58.3(9) . . . . ?
C5 C6 C3 C9 -60.7(9) . . . . ?
C47 C50 C49 C48 -61.5(8) . . . . ?
C47 C50 C49 C54 56.6(8) . . . . ?
C31 C27 C28 C25 -59.5(8) . . . . ?
C30 C32 C25 C24 62.0(8) . . . . ?
C30 C32 C25 C28 -58.0(8) . . . . ?
C50 C47 C53 C52 60.5(8) . . . . ?
C50 C49 C54 C52 -58.6(8) . . . . ?
C6 C5 C10 C8 -58.0(9) . . . . ?
C6 C3 C9 C8 60.9(9) . . . . ?
C25 C32 C30 C29 -60.5(8) . . . . ?
C25 C32 C30 C31 57.3(8) . . . . ?
C28 C27 C31 C30 58.0(8) . . . . ?
C10 C5 C6 C3 62.1(9) . . . . ?
C10 C8 C9 C3 -59.9(9) . . . . ?
C54 C52 C53 C47 -60.2(8) . . . . ?
C9 C8 C10 C5 57.1(9) . . . . ?
C53 C47 C50 C49 -57.7(8) . . . . ?
C53 C52 C54 C49 59.3(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 226.3 37.7 ?
2 0.000 0.000 0.500 25.8 1.9 ?
3 -0.500 0.500 0.500 542.5 77.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_mo_20200608a_0m_a   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note
RESPONSE: These low angle reflections are probably missing due to the
 beam stop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_210426a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2162015'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2021-04-26
_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         'C78 H85 N3 P3 Pd S2 Yb, 0.5[C7H8]'
_chemical_formula_sum            'C78 H85 N3 P3 Pd S2 Yb'
_chemical_formula_weight         1500.96
_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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      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                   14.5010(8)
_cell_length_b                   20.8293(11)
_cell_length_c                   24.8710(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.3790(10)
_cell_angle_gamma                90
_cell_volume                     7479.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.127
_cell_measurement_theta_min      2.284
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1255 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.5730.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3068
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65130
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         1.410
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11277
_reflns_number_total             17061
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         17061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.016
_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)+(0.0269P)²+1.4672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C17(H17), C22(H22), C37(H37), C39(H39), C44(H44), C59(H59),
 C61(H61), C66(H66)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C36(H36A,H36B), C38(H38A,H38B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C58(H58A,H58B), C60(H60A,H60B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C68(H68), C69(H69),
  C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
;
_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 0.55876(2) 0.38752(2) 0.31104(2) 0.03379(5) Uani 1 1 d . . . . .
Pd1 Pd 0.76667(2) 0.33972(2) 0.31737(2) 0.03271(7) Uani 1 1 d . . . . .
S1 S 0.66404(7) 0.45570(5) 0.38121(4) 0.0444(2) Uani 1 1 d . . . . .
S2 S 0.40235(8) 0.45157(5) 0.30378(4) 0.0531(3) Uani 1 1 d . . . . .
P1 P 0.91306(7) 0.37323(5) 0.31291(4) 0.0417(3) Uani 1 1 d . . . . .
P2 P 0.69797(7) 0.35211(5) 0.23037(4) 0.0347(2) Uani 1 1 d . . . . .
P3 P 0.66205(7) 0.26921(4) 0.35593(4) 0.0324(2) Uani 1 1 d . . . . .
N1 N 0.9000(2) 0.33478(15) 0.36682(12) 0.0427(8) Uani 1 1 d . . . . .
N2 N 0.5926(2) 0.38030(13) 0.22655(11) 0.0339(7) Uani 1 1 d . . . . .
N3 N 0.5530(2) 0.29000(13) 0.34367(11) 0.0347(7) Uani 1 1 d . . . . .
C1 C 0.9471(3) 0.45633(19) 0.31604(15) 0.0444(10) Uani 1 1 d . . . . .
C2 C 1.0329(3) 0.4784(2) 0.30363(18) 0.0609(13) Uani 1 1 d . . . . .
H2 H 1.076955 0.449498 0.293426 0.073 Uiso 1 1 calc R U . . .
C3 C 1.0529(3) 0.5431(2) 0.30644(19) 0.0696(14) Uani 1 1 d . . . . .
H3 H 1.110635 0.557707 0.298284 0.084 Uiso 1 1 calc R U . . .
C4 C 0.9881(4) 0.5862(2) 0.32121(19) 0.0662(14) Uani 1 1 d . . . . .
H4 H 1.001483 0.629853 0.322213 0.079 Uiso 1 1 calc R U . . .
C5 C 0.9038(3) 0.5648(2) 0.33447(18) 0.0622(12) Uani 1 1 d . . . . .
H5 H 0.860391 0.593876 0.345160 0.075 Uiso 1 1 calc R U . . .
C6 C 0.8837(3) 0.5005(2) 0.33192(17) 0.0531(11) Uani 1 1 d . . . . .
H6 H 0.826387 0.486316 0.341039 0.064 Uiso 1 1 calc R U . . .
C7 C 0.9879(3) 0.3327(2) 0.26873(17) 0.0540(12) Uani 1 1 d . . . . .
C8 C 1.0178(3) 0.2711(3) 0.2823(2) 0.0694(14) Uani 1 1 d . . . . .
H8 H 1.001797 0.252330 0.314011 0.083 Uiso 1 1 calc R U . . .
C9 C 1.0713(4) 0.2375(3) 0.2488(3) 0.097(2) Uani 1 1 d . . . . .
H9 H 1.092763 0.196666 0.258500 0.117 Uiso 1 1 calc R U . . .
C10 C 1.0927(5) 0.2646(4) 0.2013(3) 0.119(3) Uani 1 1 d . . . . .
H10 H 1.128559 0.241876 0.178675 0.143 Uiso 1 1 calc R U . . .
C11 C 1.0615(4) 0.3248(4) 0.1869(2) 0.103(2) Uani 1 1 d . . . . .
H11 H 1.075702 0.342670 0.154409 0.124 Uiso 1 1 calc R U . . .
C12 C 1.0090(3) 0.3589(3) 0.2206(2) 0.0736(15) Uani 1 1 d . . . . .
H12 H 0.987792 0.399731 0.210682 0.088 Uiso 1 1 calc R U . . .
C13 C 0.9452(3) 0.33897(19) 0.42250(15) 0.0410(9) Uani 1 1 d . . . . .
C14 C 0.9013(3) 0.3894(2) 0.45610(16) 0.0574(12) Uani 1 1 d . . . . .
H14A H 0.836151 0.379710 0.457695 0.069 Uiso 1 1 calc R U . . .
H14B H 0.906077 0.431294 0.439589 0.069 Uiso 1 1 calc R U . . .
C15 C 0.9512(3) 0.3900(3) 0.51357(18) 0.0720(14) Uani 1 1 d . . . . .
H15 H 0.922646 0.422449 0.535257 0.086 Uiso 1 1 calc R U . . .
C16 C 1.0535(3) 0.4067(2) 0.51079(19) 0.0714(14) Uani 1 1 d . . . . .
H16A H 1.058943 0.448363 0.494020 0.086 Uiso 1 1 calc R U . . .
H16B H 1.084963 0.408437 0.546937 0.086 Uiso 1 1 calc R U . . .
C17 C 1.0973(3) 0.3559(2) 0.47813(17) 0.0616(13) Uani 1 1 d . . . . .
H17 H 1.162733 0.366375 0.476150 0.074 Uiso 1 1 calc R U . . .
C18 C 1.0477(3) 0.3548(2) 0.42104(16) 0.0518(11) Uani 1 1 d . . . . .
H18A H 1.053992 0.396309 0.404129 0.062 Uiso 1 1 calc R U . . .
H18B H 1.076367 0.322865 0.399562 0.062 Uiso 1 1 calc R U . . .
C19 C 0.9390(3) 0.2732(2) 0.44896(17) 0.0614(12) Uani 1 1 d . . . . .
H19A H 0.967454 0.241142 0.427506 0.074 Uiso 1 1 calc R U . . .
H19B H 0.874513 0.261588 0.450436 0.074 Uiso 1 1 calc R U . . .
C20 C 0.9428(4) 0.3245(3) 0.53948(19) 0.0872(19) Uani 1 1 d . . . . .
H20A H 0.877950 0.313996 0.541159 0.105 Uiso 1 1 calc R U . . .
H20B H 0.972700 0.325173 0.576033 0.105 Uiso 1 1 calc R U . . .
C21 C 1.0898(3) 0.2905(3) 0.5039(2) 0.0776(16) Uani 1 1 d . . . . .
H21A H 1.121296 0.290852 0.540105 0.093 Uiso 1 1 calc R U . . .
H21B H 1.118989 0.258383 0.482919 0.093 Uiso 1 1 calc R U . . .
C22 C 0.9883(4) 0.2741(3) 0.50629(19) 0.0734(15) Uani 1 1 d . . . . .
H22 H 0.982986 0.231864 0.523002 0.088 Uiso 1 1 calc R U . . .
C23 C 0.7037(3) 0.27325(17) 0.19892(14) 0.0372(9) Uani 1 1 d . . . . .
C24 C 0.6240(3) 0.23872(18) 0.18466(15) 0.0484(11) Uani 1 1 d . . . . .
H24 H 0.566882 0.256034 0.190969 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6277(4) 0.1788(2) 0.16113(17) 0.0598(12) Uani 1 1 d . . . . .
H25 H 0.573253 0.156353 0.151375 0.072 Uiso 1 1 calc R U . . .
C26 C 0.7104(4) 0.1524(2) 0.15220(17) 0.0627(14) Uani 1 1 d . . . . .
H26 H 0.712685 0.112415 0.135799 0.075 Uiso 1 1 calc R U . . .
C27 C 0.7902(4) 0.1849(2) 0.16736(18) 0.0675(14) Uani 1 1 d . . . . .
H27 H 0.846903 0.166426 0.161760 0.081 Uiso 1 1 calc R U . . .
C28 C 0.7878(3) 0.2449(2) 0.19101(16) 0.0569(12) Uani 1 1 d . . . . .
H28 H 0.842840 0.266342 0.201600 0.068 Uiso 1 1 calc R U . . .
C29 C 0.7690(3) 0.4045(2) 0.19138(15) 0.0458(10) Uani 1 1 d . . . . .
C30 C 0.8078(3) 0.3878(3) 0.14432(17) 0.0686(14) Uani 1 1 d . . . . .
H30 H 0.800865 0.346216 0.130909 0.082 Uiso 1 1 calc R U . . .
C31 C 0.8568(4) 0.4327(4) 0.1172(2) 0.101(2) Uani 1 1 d . . . . .
H31 H 0.882274 0.421149 0.085685 0.121 Uiso 1 1 calc R U . . .
C32 C 0.8677(4) 0.4934(4) 0.1365(3) 0.105(2) Uani 1 1 d . . . . .
H32 H 0.901448 0.522780 0.118145 0.126 Uiso 1 1 calc R U . . .
C33 C 0.8296(4) 0.5122(3) 0.1826(2) 0.0861(17) Uani 1 1 d . . . . .
H33 H 0.836728 0.554049 0.195372 0.103 Uiso 1 1 calc R U . . .
C34 C 0.7804(3) 0.4672(2) 0.20983(18) 0.0598(12) Uani 1 1 d . . . . .
H34 H 0.754439 0.479395 0.241084 0.072 Uiso 1 1 calc R U . . .
C35 C 0.5327(3) 0.40002(18) 0.17630(14) 0.0419(10) Uani 1 1 d . . . . .
C36 C 0.5693(3) 0.3817(2) 0.12203(14) 0.0594(13) Uani 1 1 d . . . . .
H36A H 0.628777 0.402141 0.119319 0.071 Uiso 1 1 calc R U . . .
H36B H 0.578160 0.335602 0.120638 0.071 Uiso 1 1 calc R U . . .
C37 C 0.5012(4) 0.4027(3) 0.07446(17) 0.0752(16) Uani 1 1 d . . . . .
H37 H 0.525855 0.390182 0.040621 0.090 Uiso 1 1 calc R U . . .
C38 C 0.4909(4) 0.4758(3) 0.07569(18) 0.0913(19) Uani 1 1 d . . . . .
H38A H 0.550457 0.496058 0.072894 0.110 Uiso 1 1 calc R U . . .
H38B H 0.448636 0.489879 0.045436 0.110 Uiso 1 1 calc R U . . .
C39 C 0.4533(4) 0.4949(2) 0.12873(18) 0.0716(15) Uani 1 1 d . . . . .
H39 H 0.446286 0.541644 0.129941 0.086 Uiso 1 1 calc R U . . .
C40 C 0.5205(3) 0.47305(19) 0.17640(15) 0.0532(11) Uani 1 1 d . . . . .
H40A H 0.580171 0.493494 0.174224 0.064 Uiso 1 1 calc R U . . .
H40B H 0.497094 0.486265 0.209954 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4076(4) 0.3710(3) 0.07757(18) 0.0824(18) Uani 1 1 d . . . . .
H41A H 0.365066 0.384217 0.047151 0.099 Uiso 1 1 calc R U . . .
H41B H 0.414003 0.324675 0.076442 0.099 Uiso 1 1 calc R U . . .
C42 C 0.3603(4) 0.4636(3) 0.13215(19) 0.0810(18) Uani 1 1 d . . . . .
H42A H 0.317234 0.478030 0.102384 0.097 Uiso 1 1 calc R U . . .
H42B H 0.335688 0.475776 0.165646 0.097 Uiso 1 1 calc R U . . .
C43 C 0.4378(3) 0.3686(2) 0.17804(15) 0.0515(11) Uani 1 1 d . . . . .
H43A H 0.412625 0.379828 0.211574 0.062 Uiso 1 1 calc R U . . .
H43B H 0.444371 0.322309 0.176889 0.062 Uiso 1 1 calc R U . . .
C44 C 0.3707(3) 0.3910(3) 0.12983(18) 0.0720(15) Uani 1 1 d . . . . .
H44 H 0.310092 0.371014 0.132256 0.086 Uiso 1 1 calc R U . . .
C45 C 0.6950(3) 0.19284(17) 0.32732(14) 0.0381(9) Uani 1 1 d . . . . .
C46 C 0.6342(3) 0.15388(18) 0.29689(15) 0.0478(10) Uani 1 1 d . . . . .
H46 H 0.572467 0.166168 0.290332 0.057 Uiso 1 1 calc R U . . .
C47 C 0.6630(4) 0.0967(2) 0.27586(18) 0.0678(15) Uani 1 1 d . . . . .
H47 H 0.620823 0.070752 0.255537 0.081 Uiso 1 1 calc R U . . .
C48 C 0.7535(5) 0.0784(2) 0.2849(2) 0.0754(17) Uani 1 1 d . . . . .
H48 H 0.772619 0.039521 0.271288 0.090 Uiso 1 1 calc R U . . .
C49 C 0.8167(4) 0.1174(2) 0.3141(2) 0.0745(15) Uani 1 1 d . . . . .
H49 H 0.878459 0.105091 0.319811 0.089 Uiso 1 1 calc R U . . .
C50 C 0.7878(3) 0.1749(2) 0.33505(17) 0.0567(12) Uani 1 1 d . . . . .
H50 H 0.830475 0.201589 0.354271 0.068 Uiso 1 1 calc R U . . .
C51 C 0.6849(2) 0.25442(17) 0.42867(14) 0.0345(8) Uani 1 1 d . . . . .
C52 C 0.7071(3) 0.19549(19) 0.45160(16) 0.0476(10) Uani 1 1 d . . . . .
H52 H 0.718536 0.160785 0.429665 0.057 Uiso 1 1 calc R U . . .
C53 C 0.7124(3) 0.1877(2) 0.50715(17) 0.0577(12) Uani 1 1 d . . . . .
H53 H 0.727489 0.147728 0.522222 0.069 Uiso 1 1 calc R U . . .
C54 C 0.6956(3) 0.2383(2) 0.54004(17) 0.0581(12) Uani 1 1 d . . . . .
H54 H 0.698917 0.232714 0.577269 0.070 Uiso 1 1 calc R U . . .
C55 C 0.6737(3) 0.2974(2) 0.51766(16) 0.0537(11) Uani 1 1 d . . . . .
H55 H 0.662328 0.331891 0.539845 0.064 Uiso 1 1 calc R U . . .
C56 C 0.6687(3) 0.30562(18) 0.46280(14) 0.0419(9) Uani 1 1 d . . . . .
H56 H 0.654213 0.345835 0.448088 0.050 Uiso 1 1 calc R U . . .
C57 C 0.4681(3) 0.26097(17) 0.36419(15) 0.0402(9) Uani 1 1 d . . . . .
C58 C 0.4823(3) 0.19750(19) 0.39525(18) 0.0552(12) Uani 1 1 d . . . . .
H58A H 0.524951 0.204155 0.427212 0.066 Uiso 1 1 calc R U . . .
H58B H 0.509305 0.165954 0.372678 0.066 Uiso 1 1 calc R U . . .
C59 C 0.3893(3) 0.1722(2) 0.4119(2) 0.0719(15) Uani 1 1 d . . . . .
H59 H 0.399572 0.131527 0.431424 0.086 Uiso 1 1 calc R U . . .
C60 C 0.3494(4) 0.2209(3) 0.4485(2) 0.0820(17) Uani 1 1 d . . . . .
H60A H 0.392200 0.228049 0.480295 0.098 Uiso 1 1 calc R U . . .
H60B H 0.291533 0.205130 0.460104 0.098 Uiso 1 1 calc R U . . .
C61 C 0.3327(3) 0.2838(3) 0.4173(2) 0.0709(14) Uani 1 1 d . . . . .
H61 H 0.306177 0.315505 0.440643 0.085 Uiso 1 1 calc R U . . .
C62 C 0.4255(3) 0.3088(2) 0.40118(17) 0.0545(11) Uani 1 1 d . . . . .
H62A H 0.416064 0.349645 0.382727 0.065 Uiso 1 1 calc R U . . .
H62B H 0.467555 0.315675 0.433332 0.065 Uiso 1 1 calc R U . . .
C63 C 0.3989(3) 0.2496(2) 0.31472(17) 0.0574(12) Uani 1 1 d . . . . .
H63A H 0.388758 0.289559 0.294979 0.069 Uiso 1 1 calc R U . . .
H63B H 0.424590 0.218782 0.290987 0.069 Uiso 1 1 calc R U . . .
C64 C 0.3233(4) 0.1612(3) 0.3618(3) 0.0924(19) Uani 1 1 d . . . . .
H64A H 0.264891 0.144646 0.371978 0.111 Uiso 1 1 calc R U . . .
H64B H 0.349340 0.129777 0.338726 0.111 Uiso 1 1 calc R U . . .
C65 C 0.2662(3) 0.2731(3) 0.3674(2) 0.0855(17) Uani 1 1 d . . . . .
H65A H 0.207419 0.257453 0.377870 0.103 Uiso 1 1 calc R U . . .
H65B H 0.255123 0.313321 0.348278 0.103 Uiso 1 1 calc R U . . .
C66 C 0.3067(3) 0.2247(3) 0.3310(2) 0.0777(15) Uani 1 1 d . . . . .
H66 H 0.263827 0.217642 0.298645 0.093 Uiso 1 1 calc R U . . .
C67 C 0.6563(3) 0.53846(19) 0.36660(17) 0.0444(10) Uani 1 1 d . . . . .
C68 C 0.6754(3) 0.5829(2) 0.4076(2) 0.0737(15) Uani 1 1 d . . . . .
H68 H 0.689571 0.568569 0.442836 0.088 Uiso 1 1 calc R U . . .
C69 C 0.6737(5) 0.6476(3) 0.3972(3) 0.107(2) Uani 1 1 d . . . . .
H69 H 0.686405 0.676547 0.425406 0.128 Uiso 1 1 calc R U . . .
C70 C 0.6537(5) 0.6696(3) 0.3462(4) 0.116(3) Uani 1 1 d . . . . .
H70 H 0.653858 0.713503 0.339222 0.140 Uiso 1 1 calc R U . . .
C71 C 0.6336(5) 0.6277(3) 0.3056(3) 0.104(2) Uani 1 1 d . . . . .
H71 H 0.618828 0.642980 0.270719 0.125 Uiso 1 1 calc R U . . .
C72 C 0.6346(3) 0.5622(2) 0.3149(2) 0.0710(14) Uani 1 1 d . . . . .
H72 H 0.620566 0.533927 0.286307 0.085 Uiso 1 1 calc R U . . .
C73 C 0.3640(3) 0.47551(18) 0.36627(15) 0.0410(9) Uani 1 1 d . . . . .
C74 C 0.2717(3) 0.4696(2) 0.37350(19) 0.0593(12) Uani 1 1 d . . . . .
H74 H 0.232033 0.450666 0.346485 0.071 Uiso 1 1 calc R U . . .
C75 C 0.2367(4) 0.4908(2) 0.4196(2) 0.0735(15) Uani 1 1 d . . . . .
H75 H 0.173607 0.486991 0.422912 0.088 Uiso 1 1 calc R U . . .
C76 C 0.2925(4) 0.5171(2) 0.46018(19) 0.0693(14) Uani 1 1 d . . . . .
H76 H 0.268455 0.530676 0.491630 0.083 Uiso 1 1 calc R U . . .
C77 C 0.3845(4) 0.5233(3) 0.45441(19) 0.0775(16) Uani 1 1 d . . . . .
H77 H 0.423617 0.541197 0.482217 0.093 Uiso 1 1 calc R U . . .
C78 C 0.4205(3) 0.5033(2) 0.40739(18) 0.0636(13) Uani 1 1 d . . . . .
H78 H 0.483249 0.508753 0.403651 0.076 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 Pd1 3.1650(4) . ?
Yb1 S1 2.6255(10) . ?
Yb1 S2 2.6230(10) . ?
Yb1 N2 2.207(3) . ?
Yb1 N3 2.192(3) . ?
Pd1 P1 2.2471(11) . ?
Pd1 P2 2.3102(10) . ?
Pd1 P3 2.3772(10) . ?
Pd1 N1 2.194(3) . ?
S1 C67 1.763(4) . ?
S2 C73 1.770(4) . ?
P1 N1 1.588(3) . ?
P1 C1 1.799(4) . ?
P1 C7 1.822(4) . ?
P2 N2 1.631(3) . ?
P2 C23 1.825(4) . ?
P2 C29 1.839(4) . ?
P3 N3 1.640(3) . ?
P3 C45 1.824(4) . ?
P3 C51 1.835(3) . ?
N1 C13 1.478(4) . ?
N2 C35 1.511(4) . ?
N3 C57 1.504(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.384(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(6) . ?
C7 C12 1.376(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.519(5) . ?
C13 C18 1.527(5) . ?
C13 C19 1.527(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.541(6) . ?
C15 H15 0.9800 . ?
C15 C16 1.531(6) . ?
C15 C20 1.519(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.509(6) . ?
C17 H17 0.9800 . ?
C17 C18 1.530(5) . ?
C17 C21 1.514(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C22 1.534(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C22 1.524(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.517(6) . ?
C22 H22 0.9800 . ?
C23 C24 1.379(5) . ?
C23 C28 1.385(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.356(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(5) . ?
C29 C34 1.388(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.354(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.544(5) . ?
C35 C40 1.532(5) . ?
C35 C43 1.527(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.532(6) . ?
C37 H37 0.9800 . ?
C37 C38 1.530(7) . ?
C37 C41 1.519(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.526(6) . ?
C39 H39 0.9800 . ?
C39 C40 1.532(5) . ?
C39 C42 1.508(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C44 1.510(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C44 1.521(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.544(5) . ?
C44 H44 0.9800 . ?
C45 C46 1.373(5) . ?
C45 C50 1.392(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.381(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.365(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.379(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(5) . ?
C51 C56 1.397(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.370(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.376(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.370(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.535(5) . ?
C57 C62 1.526(5) . ?
C57 C63 1.531(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.542(6) . ?
C59 H59 0.9800 . ?
C59 C60 1.514(7) . ?
C59 C64 1.517(7) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.530(6) . ?
C61 H61 0.9800 . ?
C61 C62 1.531(6) . ?
C61 C65 1.515(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C66 1.524(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C66 1.535(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.512(7) . ?
C66 H66 0.9800 . ?
C67 C68 1.386(6) . ?
C67 C72 1.386(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.372(7) . ?
C69 H69 0.9300 . ?
C69 C70 1.356(9) . ?
C70 H70 0.9300 . ?
C70 C71 1.346(9) . ?
C71 H71 0.9300 . ?
C71 C72 1.384(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.373(5) . ?
C73 C78 1.377(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.369(6) . ?
C75 H75 0.9300 . ?
C75 C76 1.350(6) . ?
C76 H76 0.9300 . ?
C76 C77 1.362(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.389(6) . ?
C78 H78 0.9300 . ?

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
S1 Yb1 Pd1 69.22(2) . . ?
S2 Yb1 Pd1 167.68(3) . . ?
S2 Yb1 S1 102.46(3) . . ?
N2 Yb1 Pd1 74.34(7) . . ?
N2 Yb1 S1 120.16(8) . . ?
N2 Yb1 S2 103.72(8) . . ?
N3 Yb1 Pd1 76.05(8) . . ?
N3 Yb1 S1 107.15(8) . . ?
N3 Yb1 S2 115.75(8) . . ?
N3 Yb1 N2 107.99(10) . . ?
P1 Pd1 Yb1 143.10(3) . . ?
P1 Pd1 P2 104.21(4) . . ?
P1 Pd1 P3 148.58(4) . . ?
P2 Pd1 Yb1 65.99(2) . . ?
P2 Pd1 P3 102.20(4) . . ?
P3 Pd1 Yb1 64.75(2) . . ?
N1 Pd1 Yb1 145.86(8) . . ?
N1 Pd1 P1 41.89(8) . . ?
N1 Pd1 P2 144.12(8) . . ?
N1 Pd1 P3 107.87(8) . . ?
C67 S1 Yb1 111.71(14) . . ?
C73 S2 Yb1 115.05(13) . . ?
N1 P1 Pd1 67.26(11) . . ?
N1 P1 C1 120.16(17) . . ?
N1 P1 C7 113.6(2) . . ?
C1 P1 Pd1 123.57(14) . . ?
C1 P1 C7 107.2(2) . . ?
C7 P1 Pd1 120.31(14) . . ?
N2 P2 Pd1 114.46(10) . . ?
N2 P2 C23 112.28(17) . . ?
N2 P2 C29 108.87(17) . . ?
C23 P2 Pd1 105.54(12) . . ?
C23 P2 C29 104.97(18) . . ?
C29 P2 Pd1 110.28(13) . . ?
N3 P3 Pd1 113.73(11) . . ?
N3 P3 C45 116.15(17) . . ?
N3 P3 C51 108.04(15) . . ?
C45 P3 Pd1 100.43(12) . . ?
C45 P3 C51 102.04(16) . . ?
C51 P3 Pd1 116.01(12) . . ?
P1 N1 Pd1 70.85(12) . . ?
C13 N1 Pd1 144.3(2) . . ?
C13 N1 P1 133.1(3) . . ?
P2 N2 Yb1 105.06(14) . . ?
C35 N2 Yb1 127.4(2) . . ?
C35 N2 P2 127.5(2) . . ?
P3 N3 Yb1 104.14(14) . . ?
C57 N3 Yb1 124.0(2) . . ?
C57 N3 P3 129.6(2) . . ?
C2 C1 P1 123.8(3) . . ?
C6 C1 P1 117.7(3) . . ?
C6 C1 C2 118.5(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 P1 118.2(4) . . ?
C12 C7 P1 122.4(4) . . ?
C12 C7 C8 119.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.3(6) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N1 C13 C14 112.6(3) . . ?
N1 C13 C18 109.8(3) . . ?
N1 C13 C19 108.2(3) . . ?
C14 C13 C18 108.9(3) . . ?
C14 C13 C19 109.8(3) . . ?
C18 C13 C19 107.5(3) . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C13 C14 C15 109.4(4) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C14 C15 H15 109.3 . . ?
C16 C15 C14 109.5(4) . . ?
C16 C15 H15 109.3 . . ?
C20 C15 C14 109.6(4) . . ?
C20 C15 H15 109.3 . . ?
C20 C15 C16 109.8(4) . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 C15 108.9(4) . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C16 C17 H17 109.2 . . ?
C16 C17 C18 109.0(4) . . ?
C16 C17 C21 110.6(4) . . ?
C18 C17 H17 109.2 . . ?
C21 C17 H17 109.2 . . ?
C21 C17 C18 109.5(4) . . ?
C13 C18 C17 110.8(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C13 C19 H19A 109.6 . . ?
C13 C19 H19B 109.6 . . ?
C13 C19 C22 110.3(4) . . ?
H19A C19 H19B 108.1 . . ?
C22 C19 H19A 109.6 . . ?
C22 C19 H19B 109.6 . . ?
C15 C20 H20A 109.8 . . ?
C15 C20 H20B 109.8 . . ?
C15 C20 C22 109.4(4) . . ?
H20A C20 H20B 108.2 . . ?
C22 C20 H20A 109.8 . . ?
C22 C20 H20B 109.8 . . ?
C17 C21 H21A 109.9 . . ?
C17 C21 H21B 109.9 . . ?
C17 C21 C22 109.0(4) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C19 C22 H22 109.5 . . ?
C20 C22 C19 108.9(4) . . ?
C20 C22 H22 109.5 . . ?
C21 C22 C19 109.7(4) . . ?
C21 C22 C20 109.7(4) . . ?
C21 C22 H22 109.5 . . ?
C24 C23 P2 120.6(3) . . ?
C24 C23 C28 118.0(4) . . ?
C28 C23 P2 121.3(3) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.1(4) . . ?
C27 C28 H28 119.9 . . ?
C30 C29 P2 125.9(4) . . ?
C34 C29 P2 116.0(3) . . ?
C34 C29 C30 118.0(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(5) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.5(5) . . ?
C34 C33 H33 120.7 . . ?
C29 C34 C33 121.5(5) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
N2 C35 C36 116.0(3) . . ?
N2 C35 C40 109.0(3) . . ?
N2 C35 C43 108.1(3) . . ?
C40 C35 C36 107.2(3) . . ?
C43 C35 C36 107.7(3) . . ?
C43 C35 C40 108.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 C35 110.8(3) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C36 C37 H37 109.1 . . ?
C38 C37 C36 109.1(4) . . ?
C38 C37 H37 109.1 . . ?
C41 C37 C36 110.5(4) . . ?
C41 C37 H37 109.1 . . ?
C41 C37 C38 110.0(4) . . ?
C37 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 C37 108.7(4) . . ?
C39 C38 H38A 110.0 . . ?
C39 C38 H38B 110.0 . . ?
C38 C39 H39 109.4 . . ?
C38 C39 C40 109.8(4) . . ?
C40 C39 H39 109.4 . . ?
C42 C39 C38 109.3(5) . . ?
C42 C39 H39 109.4 . . ?
C42 C39 C40 109.6(4) . . ?
C35 C40 C39 111.0(4) . . ?
C35 C40 H40A 109.4 . . ?
C35 C40 H40B 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C37 C41 H41A 110.0 . . ?
C37 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C44 C41 C37 108.3(4) . . ?
C44 C41 H41A 110.0 . . ?
C44 C41 H41B 110.0 . . ?
C39 C42 H42A 109.8 . . ?
C39 C42 H42B 109.8 . . ?
C39 C42 C44 109.5(4) . . ?
H42A C42 H42B 108.2 . . ?
C44 C42 H42A 109.8 . . ?
C44 C42 H42B 109.8 . . ?
C35 C43 H43A 109.5 . . ?
C35 C43 H43B 109.5 . . ?
C35 C43 C44 110.6(4) . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C41 C44 C42 110.6(5) . . ?
C41 C44 C43 109.7(4) . . ?
C41 C44 H44 109.1 . . ?
C42 C44 C43 109.2(4) . . ?
C42 C44 H44 109.1 . . ?
C43 C44 H44 109.1 . . ?
C46 C45 P3 123.5(3) . . ?
C46 C45 C50 118.7(4) . . ?
C50 C45 P3 117.7(3) . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.1(4) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(5) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(4) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.1(4) . . ?
C49 C50 H50 119.9 . . ?
C52 C51 P3 124.8(3) . . ?
C52 C51 C56 118.3(3) . . ?
C56 C51 P3 116.5(3) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.6(4) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.9(4) . . ?
C55 C56 H56 119.6 . . ?
N3 C57 C58 116.2(3) . . ?
N3 C57 C62 109.4(3) . . ?
N3 C57 C63 106.6(3) . . ?
C62 C57 C58 107.6(3) . . ?
C62 C57 C63 108.3(3) . . ?
C63 C57 C58 108.6(3) . . ?
C57 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
C57 C58 C59 110.5(3) . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
C58 C59 H59 109.4 . . ?
C60 C59 C58 109.0(4) . . ?
C60 C59 H59 109.4 . . ?
C60 C59 C64 110.4(5) . . ?
C64 C59 C58 109.3(4) . . ?
C64 C59 H59 109.4 . . ?
C59 C60 H60A 109.9 . . ?
C59 C60 H60B 109.9 . . ?
C59 C60 C61 108.8(4) . . ?
H60A C60 H60B 108.3 . . ?
C61 C60 H60A 109.9 . . ?
C61 C60 H60B 109.9 . . ?
C60 C61 H61 109.2 . . ?
C60 C61 C62 108.8(4) . . ?
C62 C61 H61 109.2 . . ?
C65 C61 C60 110.3(5) . . ?
C65 C61 H61 109.2 . . ?
C65 C61 C62 110.0(4) . . ?
C57 C62 C61 110.6(4) . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C57 C63 H63A 109.4 . . ?
C57 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C66 C63 C57 111.4(4) . . ?
C66 C63 H63A 109.4 . . ?
C66 C63 H63B 109.4 . . ?
C59 C64 H64A 109.7 . . ?
C59 C64 H64B 109.7 . . ?
C59 C64 C66 109.8(4) . . ?
H64A C64 H64B 108.2 . . ?
C66 C64 H64A 109.7 . . ?
C66 C64 H64B 109.7 . . ?
C61 C65 H65A 109.7 . . ?
C61 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 C61 109.7(4) . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
C63 C66 C64 109.0(4) . . ?
C63 C66 H66 109.8 . . ?
C64 C66 H66 109.8 . . ?
C65 C66 C63 109.4(4) . . ?
C65 C66 C64 109.0(5) . . ?
C65 C66 H66 109.8 . . ?
C68 C67 S1 119.8(3) . . ?
C68 C67 C72 117.2(4) . . ?
C72 C67 S1 123.0(3) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 C67 121.2(5) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.5(6) . . ?
C70 C69 H69 119.8 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.6(6) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.4 . . ?
C70 C71 C72 121.1(6) . . ?
C72 C71 H71 119.4 . . ?
C67 C72 H72 119.9 . . ?
C71 C72 C67 120.3(5) . . ?
C71 C72 H72 119.9 . . ?
C74 C73 S2 118.7(3) . . ?
C74 C73 C78 117.4(4) . . ?
C78 C73 S2 123.8(3) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 C73 121.5(4) . . ?
C75 C74 H74 119.2 . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 120.9(5) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 H76 120.5 . . ?
C75 C76 C77 119.0(4) . . ?
C77 C76 H76 120.5 . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.6(5) . . ?
C78 C77 H77 119.7 . . ?
C73 C78 C77 120.5(4) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 H78 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
Yb1 S1 C67 C68 154.9(3) . . . . ?
Yb1 S1 C67 C72 -27.3(4) . . . . ?
Yb1 S2 C73 C74 -137.8(3) . . . . ?
Yb1 S2 C73 C78 45.9(4) . . . . ?
Yb1 N2 C35 C36 -172.7(3) . . . . ?
Yb1 N2 C35 C40 66.2(4) . . . . ?
Yb1 N2 C35 C43 -51.8(4) . . . . ?
Yb1 N3 C57 C58 -168.7(3) . . . . ?
Yb1 N3 C57 C62 -46.7(4) . . . . ?
Yb1 N3 C57 C63 70.2(3) . . . . ?
Pd1 P1 N1 C13 -148.6(4) . . . . ?
Pd1 P1 C1 C2 -167.8(3) . . . . ?
Pd1 P1 C1 C6 12.4(4) . . . . ?
Pd1 P1 C7 C8 -69.8(4) . . . . ?
Pd1 P1 C7 C12 104.6(4) . . . . ?
Pd1 P2 N2 Yb1 -4.13(16) . . . . ?
Pd1 P2 N2 C35 173.4(3) . . . . ?
Pd1 P2 C23 C24 113.0(3) . . . . ?
Pd1 P2 C23 C28 -63.9(3) . . . . ?
Pd1 P2 C29 C30 120.4(4) . . . . ?
Pd1 P2 C29 C34 -62.9(3) . . . . ?
Pd1 P3 N3 Yb1 -12.12(15) . . . . ?
Pd1 P3 N3 C57 -175.0(3) . . . . ?
Pd1 P3 C45 C46 -122.8(3) . . . . ?
Pd1 P3 C45 C50 54.3(3) . . . . ?
Pd1 P3 C51 C52 -116.9(3) . . . . ?
Pd1 P3 C51 C56 70.3(3) . . . . ?
Pd1 N1 C13 C14 -37.1(6) . . . . ?
Pd1 N1 C13 C18 -158.6(3) . . . . ?
Pd1 N1 C13 C19 84.4(5) . . . . ?
S1 C67 C68 C69 177.3(4) . . . . ?
S1 C67 C72 C71 -177.1(4) . . . . ?
S2 C73 C74 C75 -176.0(4) . . . . ?
S2 C73 C78 C77 177.2(4) . . . . ?
P1 N1 C13 C14 85.1(4) . . . . ?
P1 N1 C13 C18 -36.3(5) . . . . ?
P1 N1 C13 C19 -153.3(3) . . . . ?
P1 C1 C2 C3 179.2(4) . . . . ?
P1 C1 C6 C5 -178.9(3) . . . . ?
P1 C7 C8 C9 177.2(4) . . . . ?
P1 C7 C12 C11 -176.1(4) . . . . ?
P2 N2 C35 C36 10.3(5) . . . . ?
P2 N2 C35 C40 -110.8(3) . . . . ?
P2 N2 C35 C43 131.2(3) . . . . ?
P2 C23 C24 C25 -179.6(3) . . . . ?
P2 C23 C28 C27 179.6(3) . . . . ?
P2 C29 C30 C31 177.1(4) . . . . ?
P2 C29 C34 C33 -177.5(4) . . . . ?
P3 N3 C57 C58 -8.9(5) . . . . ?
P3 N3 C57 C62 113.2(3) . . . . ?
P3 N3 C57 C63 -130.0(3) . . . . ?
P3 C45 C46 C47 179.5(3) . . . . ?
P3 C45 C50 C49 -180.0(3) . . . . ?
P3 C51 C52 C53 -172.4(3) . . . . ?
P3 C51 C56 C55 172.7(3) . . . . ?
N1 P1 C1 C2 110.8(4) . . . . ?
N1 P1 C1 C6 -69.0(4) . . . . ?
N1 P1 C7 C8 6.7(4) . . . . ?
N1 P1 C7 C12 -178.9(4) . . . . ?
N1 C13 C14 C15 179.2(4) . . . . ?
N1 C13 C18 C17 -177.0(3) . . . . ?
N1 C13 C19 C22 177.8(4) . . . . ?
N2 P2 C23 C24 -12.4(4) . . . . ?
N2 P2 C23 C28 170.8(3) . . . . ?
N2 P2 C29 C30 -113.2(4) . . . . ?
N2 P2 C29 C34 63.5(4) . . . . ?
N2 C35 C36 C37 178.5(4) . . . . ?
N2 C35 C40 C39 -175.0(3) . . . . ?
N2 C35 C43 C44 175.7(3) . . . . ?
N3 P3 C45 C46 0.3(4) . . . . ?
N3 P3 C45 C50 177.4(3) . . . . ?
N3 P3 C51 C52 114.1(3) . . . . ?
N3 P3 C51 C56 -58.8(3) . . . . ?
N3 C57 C58 C59 -177.9(4) . . . . ?
N3 C57 C62 C61 173.3(3) . . . . ?
N3 C57 C63 C66 -175.8(4) . . . . ?
C1 P1 N1 Pd1 116.73(18) . . . . ?
C1 P1 N1 C13 -31.8(4) . . . . ?
C1 P1 C7 C8 141.9(3) . . . . ?
C1 P1 C7 C12 -43.7(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 C1 C6 C5 1.3(6) . . . . ?
C2 C3 C4 C5 1.5(8) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C6 C1 C2 C3 -1.0(7) . . . . ?
C7 P1 N1 Pd1 -114.45(16) . . . . ?
C7 P1 N1 C13 97.0(4) . . . . ?
C7 P1 C1 C2 -20.8(4) . . . . ?
C7 P1 C1 C6 159.4(3) . . . . ?
C7 C8 C9 C10 -1.8(8) . . . . ?
C8 C7 C12 C11 -1.7(7) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C9 C10 C11 C12 0.7(11) . . . . ?
C10 C11 C12 C7 0.1(9) . . . . ?
C12 C7 C8 C9 2.6(7) . . . . ?
C13 C14 C15 C16 60.6(5) . . . . ?
C13 C14 C15 C20 -60.0(5) . . . . ?
C13 C19 C22 C20 59.4(5) . . . . ?
C13 C19 C22 C21 -60.8(5) . . . . ?
C14 C13 C18 C17 59.3(5) . . . . ?
C14 C13 C19 C22 -58.9(5) . . . . ?
C14 C15 C16 C17 -61.3(5) . . . . ?
C14 C15 C20 C22 61.0(5) . . . . ?
C15 C16 C17 C18 60.6(5) . . . . ?
C15 C16 C17 C21 -59.9(5) . . . . ?
C15 C20 C22 C19 -60.3(5) . . . . ?
C15 C20 C22 C21 59.7(5) . . . . ?
C16 C15 C20 C22 -59.3(5) . . . . ?
C16 C17 C18 C13 -60.4(5) . . . . ?
C16 C17 C21 C22 60.4(5) . . . . ?
C17 C21 C22 C19 59.9(6) . . . . ?
C17 C21 C22 C20 -59.7(5) . . . . ?
C18 C13 C14 C15 -58.9(5) . . . . ?
C18 C13 C19 C22 59.4(5) . . . . ?
C18 C17 C21 C22 -59.7(5) . . . . ?
C19 C13 C14 C15 58.5(5) . . . . ?
C19 C13 C18 C17 -59.6(5) . . . . ?
C20 C15 C16 C17 59.2(5) . . . . ?
C21 C17 C18 C13 60.8(5) . . . . ?
C23 P2 N2 Yb1 116.17(15) . . . . ?
C23 P2 N2 C35 -66.3(3) . . . . ?
C23 P2 C29 C30 7.2(4) . . . . ?
C23 P2 C29 C34 -176.1(3) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C24 C23 C28 C27 2.6(6) . . . . ?
C24 C25 C26 C27 1.1(7) . . . . ?
C25 C26 C27 C28 -1.1(7) . . . . ?
C26 C27 C28 C23 -0.8(7) . . . . ?
C28 C23 C24 C25 -2.6(6) . . . . ?
C29 P2 N2 Yb1 -128.03(16) . . . . ?
C29 P2 N2 C35 49.5(3) . . . . ?
C29 P2 C23 C24 -130.5(3) . . . . ?
C29 P2 C23 C28 52.6(4) . . . . ?
C29 C30 C31 C32 0.3(9) . . . . ?
C30 C29 C34 C33 -0.5(7) . . . . ?
C30 C31 C32 C33 -0.9(11) . . . . ?
C31 C32 C33 C34 0.8(10) . . . . ?
C32 C33 C34 C29 -0.1(8) . . . . ?
C34 C29 C30 C31 0.5(7) . . . . ?
C35 C36 C37 C38 61.5(6) . . . . ?
C35 C36 C37 C41 -59.5(5) . . . . ?
C35 C43 C44 C41 61.8(5) . . . . ?
C35 C43 C44 C42 -59.6(5) . . . . ?
C36 C35 C40 C39 58.7(5) . . . . ?
C36 C35 C43 C44 -58.4(4) . . . . ?
C36 C37 C38 C39 -60.5(6) . . . . ?
C36 C37 C41 C44 60.2(5) . . . . ?
C37 C38 C39 C40 60.1(6) . . . . ?
C37 C38 C39 C42 -60.2(5) . . . . ?
C37 C41 C44 C42 59.7(5) . . . . ?
C37 C41 C44 C43 -60.8(6) . . . . ?
C38 C37 C41 C44 -60.2(5) . . . . ?
C38 C39 C40 C35 -60.5(6) . . . . ?
C38 C39 C42 C44 59.9(5) . . . . ?
C39 C42 C44 C41 -60.3(5) . . . . ?
C39 C42 C44 C43 60.5(5) . . . . ?
C40 C35 C36 C37 -59.5(5) . . . . ?
C40 C35 C43 C44 57.5(4) . . . . ?
C40 C39 C42 C44 -60.5(5) . . . . ?
C41 C37 C38 C39 60.9(5) . . . . ?
C42 C39 C40 C35 59.5(5) . . . . ?
C43 C35 C36 C37 57.4(5) . . . . ?
C43 C35 C40 C39 -57.4(4) . . . . ?
C45 P3 N3 Yb1 -127.97(15) . . . . ?
C45 P3 N3 C57 69.2(3) . . . . ?
C45 P3 C51 C52 -8.8(4) . . . . ?
C45 P3 C51 C56 178.3(3) . . . . ?
C45 C46 C47 C48 -0.5(6) . . . . ?
C46 C45 C50 C49 -2.7(6) . . . . ?
C46 C47 C48 C49 -1.2(7) . . . . ?
C47 C48 C49 C50 0.9(7) . . . . ?
C48 C49 C50 C45 1.1(7) . . . . ?
C50 C45 C46 C47 2.4(6) . . . . ?
C51 P3 N3 Yb1 118.19(15) . . . . ?
C51 P3 N3 C57 -44.7(3) . . . . ?
C51 P3 C45 C46 117.5(3) . . . . ?
C51 P3 C45 C50 -65.4(3) . . . . ?
C51 C52 C53 C54 0.1(7) . . . . ?
C52 C51 C56 C55 -0.6(6) . . . . ?
C52 C53 C54 C55 -0.3(7) . . . . ?
C53 C54 C55 C56 0.1(7) . . . . ?
C54 C55 C56 C51 0.4(6) . . . . ?
C56 C51 C52 C53 0.4(6) . . . . ?
C57 C58 C59 C60 -60.9(5) . . . . ?
C57 C58 C59 C64 59.8(5) . . . . ?
C57 C63 C66 C64 -59.5(6) . . . . ?
C57 C63 C66 C65 59.7(5) . . . . ?
C58 C57 C62 C61 -59.7(5) . . . . ?
C58 C57 C63 C66 58.3(5) . . . . ?
C58 C59 C60 C61 61.1(5) . . . . ?
C58 C59 C64 C66 -60.2(5) . . . . ?
C59 C60 C61 C62 -61.5(5) . . . . ?
C59 C60 C61 C65 59.3(5) . . . . ?
C59 C64 C66 C63 60.0(6) . . . . ?
C59 C64 C66 C65 -59.4(5) . . . . ?
C60 C59 C64 C66 59.6(5) . . . . ?
C60 C61 C62 C57 61.6(5) . . . . ?
C60 C61 C65 C66 -60.4(5) . . . . ?
C61 C65 C66 C63 -59.4(6) . . . . ?
C61 C65 C66 C64 59.7(5) . . . . ?
C62 C57 C58 C59 59.1(5) . . . . ?
C62 C57 C63 C66 -58.2(5) . . . . ?
C62 C61 C65 C66 59.7(6) . . . . ?
C63 C57 C58 C59 -57.9(5) . . . . ?
C63 C57 C62 C61 57.5(4) . . . . ?
C64 C59 C60 C61 -59.0(5) . . . . ?
C65 C61 C62 C57 -59.3(5) . . . . ?
C67 C68 C69 C70 -0.4(10) . . . . ?
C68 C67 C72 C71 0.8(7) . . . . ?
C68 C69 C70 C71 1.3(11) . . . . ?
C69 C70 C71 C72 -1.1(11) . . . . ?
C70 C71 C72 C67 0.1(9) . . . . ?
C72 C67 C68 C69 -0.7(7) . . . . ?
C73 C74 C75 C76 -1.6(8) . . . . ?
C74 C73 C78 C77 1.0(7) . . . . ?
C74 C75 C76 C77 1.1(8) . . . . ?
C75 C76 C77 C78 0.3(8) . . . . ?
C76 C77 C78 C73 -1.4(8) . . . . ?
C78 C73 C74 C75 0.4(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 96 electrons were 
found in a volume of 1214Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[C7H8] per Asymmetric Unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 549.4 48.1 '1 C7H8'
2 0.000 0.500 1.000 549.4 48.1 '1 C7H8'
3 0.479 0.170 0.039 28.8 0.0 ?
4 0.479 0.330 0.539 28.8 0.0 ?
5 0.521 0.670 0.461 28.8 0.0 ?
6 0.521 0.830 0.961 28.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2162020'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C140 H162 N6 P6 Pd2 Yb2, C6 H6'
_chemical_formula_sum            'C146 H168 N6 P6 Pd2 Yb2'
_chemical_formula_weight         2751.55
_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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 '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                   16.16(10)
_cell_length_b                   19.85(10)
_cell_length_c                   23.51(11)
_cell_angle_alpha                102.38(8)
_cell_angle_beta                 97.83(8)
_cell_angle_gamma                90.57(19)
_cell_volume                     7288(67)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.438
_cell_measurement_theta_min      2.830
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1158 before and 0.0757 after correction. The Ratio of minimum to maximum transmission is 0.5937. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            144945
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.318
_diffrn_reflns_theta_min         2.795
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19922
_reflns_number_total             32258
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         8.687
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         32258
_refine_ls_number_restraints     3487
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0973
_refine_ls_restrained_S_all      1.001
_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)+(0.1452P)²+93.0144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.3018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 P2, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C91 \\sim C73 \\sim C45 \\sim C119 \\sim C72 \\sim C11 \\sim C71 \\sim C69
\\sim C68 \\sim C127 \\sim C97 \\sim C107 \\sim C75 \\sim C113 \\sim C36 \\sim
C35 \\sim C34 \\sim C33 \\sim C38 \\sim C37 \\sim C96 \\sim C70 \\sim C135
\\sim C17 \\sim C12 \\sim C92 \\sim C78 \\sim C95 \\sim C90 \\sim C1 \\sim C15
\\sim C51 \\sim C21 \\sim C118 \\sim C85 \\sim C122 \\sim C23 \\sim C103 \\sim
C86 \\sim C76 \\sim C24 \\sim C74 \\sim C29 \\sim C46 \\sim C18 \\sim C16 \\sim
C81 \\sim C89 \\sim C98 \\sim C26 \\sim C7 \\sim C108 \\sim C140 \\sim C77
\\sim C104 \\sim C40 \\sim C39 \\sim C43 \\sim C42 \\sim C41 \\sim C44 \\sim
C100 \\sim C114 \\sim C4 \\sim C79 \\sim C22 \\sim C61 \\sim C2 \\sim C105
\\sim C56 \\sim C55 \\sim C67 \\sim C30 \\sim C112 \\sim C94 \\sim C101 \\sim
C102 \\sim C93 \\sim C111 \\sim C48 \\sim C88 \\sim C80 \\sim C121 \\sim C129
\\sim C49 \\sim C19 \\sim C82 \\sim C84 \\sim C3 \\sim C31 \\sim C57 \\sim C53
\\sim C87 \\sim C120 \\sim C25 \\sim C52 \\sim C99 \\sim C10 \\sim C124 \\sim
C123 \\sim C47 \\sim C117 \\sim C83 \\sim C126 \\sim C65 \\sim C125 \\sim C32
\\sim C5 \\sim C131 \\sim C110 \\sim C27 \\sim C8 \\sim C13 \\sim C64 \\sim
C132 \\sim C109 \\sim C28 \\sim C6 \\sim C139 \\sim C116 \\sim C20 \\sim C14
\\sim C66 \\sim C128 \\sim C54 \\sim C115 \\sim C138 \\sim C106 \\sim C134
\\sim C9 \\sim C133 \\sim C62 \\sim C60 \\sim C59 \\sim C130 \\sim C50 \\sim
C136 \\sim C63 \\sim C58 \\sim C137 \\sim C1AA \\sim C3AA \\sim C2AA \\sim C0AA
\\sim C6AA \\sim C7AA: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C73(H73), C72(H72), C69(H69), C68(H68), C77(H77), C104(H104), C79(H79),
 C30(H30), C101(H101), C121(H121), C49(H49), C82(H82), C3(H3), C25(H25),
 C52(H52), C99(H99), C123(H123), C47(H47), C126(H126), C5(H5), C27(H27), C8(H8)
4.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C127(H12A,H12B), C70(H70A,H70B), C78(H78A,H78B), C51(H51A,
 H51B), C122(H12C,H12D), C103(H10A,H10B), C76(H76A,H76B), C24(H24A,H24B),
 C74(H74A,H74B), C29(H29A,H29B), C46(H46A,H46B), C81(H81A,H81B), C98(H98A,H98B),
  C26(H26A,H26B), C7(H7A,H7B), C100(H10C,H10D), C4(H4A,H4B), C2(H2A,H2B),
 C105(H10E,H10F), C67(H67A,H67B), C102(H10G,H10H), C48(H48A,H48B), C80(H80A,
 H80B), C84(H84A,H84B), C31(H31A,H31B), C53(H53A,H53B), C120(H12E,H12F),
 C10(H10I,H10J), C124(H12G,H12H), C83(H83A,H83B), C125(H12I,H12J), C32(H32A,
 H32B), C28(H28A,H28B), C6(H6A,H6B), C128(H12K,H12L), C54(H54A,H54B), C106(H10K,
 H10L), C9(H9A,H9B), C50(H50A,H50B)
4.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C35(H35), C34(H34), C38(H38), C37(H37), C96(H96), C12(H12),
 C92(H92), C95(H95), C90(H90), C15(H15), C21(H21), C118(H118), C86(H86),
 C18(H18), C16(H16), C89(H89), C108(H108), C140(H140), C40(H40), C43(H43),
 C42(H42), C41(H41), C44(H44), C114(H114), C22(H22), C56(H56), C112(H112),
 C94(H94), C93(H93), C111(H111), C88(H88), C19(H19), C57(H57), C87(H87),
 C117(H117), C65(H65), C131(H131), C110(H110), C13(H13), C64(H64), C132(H132),
 C109(H109), C139(H139), C116(H116), C20(H20), C14(H14), C66(H66), C115(H115),
 C138(H138), C134(H134), C133(H133), C62(H62), C60(H60), C59(H59), C130(H130),
 C136(H136), C63(H63), C58(H58), C137(H137), C1AA(H1AA), C3AA(H3AA), C2AA(H2AA),
  C0AA(H0AA), C6AA(H6AA), C7AA(H7AA)
4.d Fitted hexagon refined as free rotating group:
 C36(C35,C34,C33,C38,C37), C40(C39,C43,C42,C41,C44)
;
_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 0.16737(3) 0.07386(2) 0.24668(2) 0.03624(13) Uani 1 1 d . . . . .
Yb2 Yb 0.26834(3) 0.42366(2) 0.75348(2) 0.03669(14) Uani 1 1 d . . . . .
Pd2 Pd 0.30873(5) 0.35888(4) 0.64218(3) 0.03418(18) Uani 1 1 d . . . . .
Pd1 Pd 0.25255(5) 0.13988(4) 0.35726(3) 0.03396(18) Uani 1 1 d . . . . .
P5 P 0.31570(19) 0.48254(14) 0.65637(13) 0.0406(6) Uani 1 1 d . . . . .
P1 P 0.25425(19) 0.01634(15) 0.34446(13) 0.0402(6) Uani 1 1 d . . . . .
P2 P 0.29543(19) 0.18506(15) 0.27988(13) 0.0399(6) Uani 1 1 d . U . . .
P4 P 0.38307(18) 0.31222(15) 0.71868(13) 0.0392(6) Uani 1 1 d . . . . .
P6 P 0.1351(2) 0.44818(19) 0.82194(16) 0.0527(8) Uani 1 1 d . . . . .
P3 P 0.0089(2) 0.04532(19) 0.17605(15) 0.0520(8) Uani 1 1 d . . . . .
N5 N 0.3175(6) 0.5167(5) 0.7287(4) 0.040(2) Uani 1 1 d . . . . .
N2 N 0.2496(6) 0.1421(5) 0.2132(4) 0.045(2) Uani 1 1 d . . . . .
N1 N 0.2264(6) -0.0192(5) 0.2732(4) 0.041(2) Uani 1 1 d . . . . .
N6 N 0.1296(7) 0.3962(5) 0.7544(5) 0.051(2) Uani 1 1 d . . . . .
N3 N 0.0288(7) 0.0995(5) 0.2436(5) 0.055(3) Uani 1 1 d . . . . .
N4 N 0.3654(6) 0.3554(5) 0.7856(4) 0.045(2) Uani 1 1 d . . . . .
C91 C 0.3691(9) 0.2176(7) 0.7116(6) 0.0583(17) Uani 1 1 d . U . . .
C73 C 0.2678(8) 0.2650(7) 0.5701(5) 0.0506(18) Uani 1 1 d . U . . .
H73 H 0.216574 0.242562 0.576441 0.061 Uiso 1 1 calc R U . . .
C45 C -0.0279(11) 0.1274(9) 0.2861(8) 0.076(2) Uani 1 1 d . U . . .
C119 C 0.0575(10) 0.3700(10) 0.7116(8) 0.076(2) Uani 1 1 d . U . . .
C72 C 0.2512(9) 0.3222(7) 0.5463(6) 0.0542(19) Uani 1 1 d . U . . .
H72 H 0.191470 0.330688 0.539043 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1898(10) -0.0212(8) 0.3900(7) 0.0632(19) Uani 1 1 d . U . . .
C71 C 0.3024(9) 0.3438(7) 0.5015(6) 0.0565(19) Uani 1 1 d . U . . .
H71A H 0.357454 0.360607 0.521766 0.068 Uiso 1 1 calc R U . . .
H71B H 0.275341 0.381997 0.487785 0.068 Uiso 1 1 calc R U . . .
C69 C 0.2378(8) 0.2354(7) 0.4287(5) 0.0508(18) Uani 1 1 d . U . . .
H69 H 0.184287 0.257452 0.422700 0.061 Uiso 1 1 calc R U . . .
C68 C 0.2334(9) 0.1777(7) 0.4523(5) 0.0533(19) Uani 1 1 d . U . . .
H68 H 0.176493 0.167172 0.458877 0.064 Uiso 1 1 calc R U . . .
C127 C -0.1036(11) 0.3729(10) 0.6434(8) 0.079(2) Uani 1 1 d . U . . .
H12A H -0.148588 0.353300 0.612273 0.095 Uiso 1 1 calc R U . . .
H12B H -0.120517 0.417966 0.662310 0.095 Uiso 1 1 calc R U . . .
C97 C 0.3495(9) 0.5855(7) 0.7657(6) 0.0611(18) Uani 1 1 d . U . . .
C107 C 0.4116(9) 0.5036(8) 0.6274(6) 0.0602(19) Uani 1 1 d . U . . .
C75 C 0.3929(10) 0.3411(8) 0.8445(6) 0.0623(18) Uani 1 1 d . U . . .
C113 C 0.2335(10) 0.5213(7) 0.6121(6) 0.0620(19) Uani 1 1 d . U . . .
C36 C 0.5813(4) 0.1411(5) 0.3055(4) 0.072(2) Uani 1 1 d G U . . .
H36 H 0.637660 0.131660 0.311794 0.087 Uiso 1 1 calc R U . . .
C35 C 0.5509(5) 0.1986(5) 0.3404(4) 0.072(2) Uani 1 1 d G U . . .
H35 H 0.586924 0.227488 0.369985 0.087 Uiso 1 1 calc R U . . .
C34 C 0.4667(6) 0.2127(4) 0.3309(4) 0.064(2) Uani 1 1 d G U . . .
H34 H 0.446333 0.251130 0.354270 0.077 Uiso 1 1 calc R U . . .
C33 C 0.4128(4) 0.1695(5) 0.2867(4) 0.0588(16) Uani 1 1 d G U . . .
C38 C 0.4432(5) 0.1121(5) 0.2518(4) 0.064(2) Uani 1 1 d G U . . .
H38 H 0.407210 0.083117 0.222172 0.076 Uiso 1 1 calc R U . . .
C37 C 0.5275(6) 0.0979(4) 0.2612(4) 0.075(2) Uani 1 1 d G U . . .
H37 H 0.547802 0.059473 0.237886 0.090 Uiso 1 1 calc R U . . .
C96 C 0.2867(10) 0.1893(7) 0.6965(6) 0.060(2) Uani 1 1 d . U . . .
H96 H 0.242802 0.217735 0.689504 0.072 Uiso 1 1 calc R U . . .
C70 C 0.3132(9) 0.2859(7) 0.4466(6) 0.0553(18) Uani 1 1 d . U . . .
H70A H 0.320925 0.306891 0.413931 0.066 Uiso 1 1 calc R U . . .
H70B H 0.362951 0.260973 0.455529 0.066 Uiso 1 1 calc R U . . .
C135 C 0.0998(11) 0.4001(10) 0.8748(8) 0.080(2) Uani 1 1 d . U . . .
C17 C 0.3615(10) -0.0058(7) 0.3730(6) 0.0620(19) Uani 1 1 d . U . . .
C12 C 0.2142(11) -0.0191(8) 0.4500(7) 0.065(2) Uani 1 1 d . U . . .
H12 H 0.268519 -0.004235 0.466989 0.078 Uiso 1 1 calc R U . . .
C92 C 0.4350(10) 0.1728(8) 0.7228(6) 0.063(2) Uani 1 1 d . U . . .
H92 H 0.490059 0.189899 0.733230 0.076 Uiso 1 1 calc R U . . .
C78 C 0.4861(10) 0.3167(9) 0.8538(6) 0.0669(17) Uani 1 1 d . U . . .
H78A H 0.491224 0.273542 0.826094 0.080 Uiso 1 1 calc R U . . .
H78B H 0.523972 0.350908 0.846101 0.080 Uiso 1 1 calc R U . . .
C95 C 0.2708(11) 0.1201(8) 0.6920(7) 0.067(2) Uani 1 1 d . U . . .
H95 H 0.216390 0.101464 0.681181 0.081 Uiso 1 1 calc R U . . .
C90 C 0.5331(9) 0.2805(8) 0.6648(6) 0.063(2) Uani 1 1 d . U . . .
H90 H 0.504268 0.240378 0.643140 0.075 Uiso 1 1 calc R U . . .
C1 C 0.2411(11) -0.0883(8) 0.2367(7) 0.069(2) Uani 1 1 d . U . . .
C15 C 0.0513(11) -0.0651(8) 0.4014(7) 0.071(2) Uani 1 1 d . U . . .
H15 H -0.003155 -0.080691 0.385348 0.086 Uiso 1 1 calc R U . . .
C51 C 0.0048(11) 0.2011(9) 0.3135(8) 0.080(2) Uani 1 1 d . U . . .
H51A H 0.000443 0.228199 0.283515 0.096 Uiso 1 1 calc R U . . .
H51B H 0.063238 0.200981 0.329850 0.096 Uiso 1 1 calc R U . . .
C21 C 0.4641(9) -0.0786(8) 0.4149(7) 0.065(2) Uani 1 1 d . U . . .
H21 H 0.475998 -0.119933 0.426292 0.078 Uiso 1 1 calc R U . . .
C118 C 0.1588(10) 0.5461(8) 0.6361(7) 0.067(2) Uani 1 1 d . U . . .
H118 H 0.156319 0.547047 0.675605 0.080 Uiso 1 1 calc R U . . .
C85 C 0.4935(9) 0.3269(8) 0.7092(6) 0.0600(18) Uani 1 1 d . U . . .
C122 C 0.0387(11) 0.4137(10) 0.6649(8) 0.079(2) Uani 1 1 d . U . . .
H12C H 0.025219 0.459801 0.684025 0.095 Uiso 1 1 calc R U . . .
H12D H 0.088428 0.417724 0.646712 0.095 Uiso 1 1 calc R U . . .
C23 C 0.2503(10) 0.1564(8) 0.1540(6) 0.0626(18) Uani 1 1 d . U . . .
C103 C 0.4460(9) 0.5943(8) 0.7702(7) 0.0643(19) Uani 1 1 d . U . . .
H10A H 0.472094 0.554819 0.782199 0.077 Uiso 1 1 calc R U . . .
H10B H 0.460759 0.596169 0.731901 0.077 Uiso 1 1 calc R U . . .
C86 C 0.5394(9) 0.3858(8) 0.7422(7) 0.064(2) Uani 1 1 d . U . . .
H86 H 0.516294 0.415241 0.771790 0.077 Uiso 1 1 calc R U . . .
C76 C 0.3326(10) 0.2882(9) 0.8568(6) 0.0679(19) Uani 1 1 d . U . . .
H76A H 0.334291 0.244586 0.828923 0.081 Uiso 1 1 calc R U . . .
H76B H 0.275969 0.304102 0.852431 0.081 Uiso 1 1 calc R U . . .
C24 C 0.3377(10) 0.1864(8) 0.1441(6) 0.0645(17) Uani 1 1 d . U . . .
H24A H 0.353584 0.228939 0.172899 0.077 Uiso 1 1 calc R U . . .
H24B H 0.380703 0.153494 0.148670 0.077 Uiso 1 1 calc R U . . .
C74 C 0.3338(9) 0.2124(7) 0.5521(6) 0.0541(18) Uani 1 1 d . U . . .
H74A H 0.381815 0.236448 0.543895 0.065 Uiso 1 1 calc R U . . .
H74B H 0.352257 0.190858 0.584724 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2295(10) 0.0902(8) 0.1086(6) 0.066(2) Uani 1 1 d . U . . .
H29A H 0.175942 0.071278 0.113359 0.080 Uiso 1 1 calc R U . . .
H29B H 0.271429 0.057059 0.115222 0.080 Uiso 1 1 calc R U . . .
C46 C -0.1220(11) 0.1319(10) 0.2580(8) 0.0823(19) Uani 1 1 d . U . . .
H46A H -0.123581 0.157421 0.227031 0.099 Uiso 1 1 calc R U . . .
H46B H -0.145225 0.085726 0.240480 0.099 Uiso 1 1 calc R U . . .
C18 C 0.4279(9) 0.0442(8) 0.3802(7) 0.064(2) Uani 1 1 d . U . . .
H18 H 0.417593 0.085483 0.368352 0.077 Uiso 1 1 calc R U . . .
C16 C 0.1063(10) -0.0459(8) 0.3663(7) 0.069(2) Uani 1 1 d . U . . .
H16 H 0.088194 -0.049189 0.326441 0.083 Uiso 1 1 calc R U . . .
C81 C 0.3893(11) 0.4109(8) 0.8900(6) 0.067(2) Uani 1 1 d . U . . .
H81A H 0.428379 0.444478 0.882771 0.081 Uiso 1 1 calc R U . . .
H81B H 0.333617 0.428487 0.884609 0.081 Uiso 1 1 calc R U . . .
C89 C 0.6129(10) 0.2954(9) 0.6543(7) 0.071(2) Uani 1 1 d . U . . .
H89 H 0.637806 0.265728 0.625845 0.085 Uiso 1 1 calc R U . . .
C98 C 0.3099(10) 0.6500(7) 0.7465(7) 0.0646(19) Uani 1 1 d . U . . .
H98A H 0.323622 0.652257 0.708036 0.078 Uiso 1 1 calc R U . . .
H98B H 0.249541 0.645998 0.743745 0.078 Uiso 1 1 calc R U . . .
C26 C 0.1836(10) 0.2104(8) 0.1437(6) 0.0658(18) Uani 1 1 d . U . . .
H26A H 0.129600 0.194537 0.150459 0.079 Uiso 1 1 calc R U . . .
H26B H 0.199050 0.254075 0.171067 0.079 Uiso 1 1 calc R U . . .
C7 C 0.1924(12) -0.0903(9) 0.1753(7) 0.079(2) Uani 1 1 d . U . . .
H7A H 0.213991 -0.053643 0.159192 0.094 Uiso 1 1 calc R U . . .
H7B H 0.133895 -0.082500 0.178505 0.094 Uiso 1 1 calc R U . . .
C108 C 0.4234(10) 0.5671(8) 0.6100(6) 0.064(2) Uani 1 1 d . U . . .
H108 H 0.383337 0.600462 0.614249 0.077 Uiso 1 1 calc R U . . .
C140 C 0.0945(11) 0.3273(10) 0.8629(8) 0.083(3) Uani 1 1 d . U . . .
H140 H 0.099359 0.300993 0.825748 0.099 Uiso 1 1 calc R U . . .
C77 C 0.3587(11) 0.2781(9) 0.9214(6) 0.070(2) Uani 1 1 d . U . . .
H77 H 0.320770 0.243395 0.929246 0.084 Uiso 1 1 calc R U . . .
C104 C 0.4791(10) 0.6609(8) 0.8150(7) 0.067(2) Uani 1 1 d . U . . .
H104 H 0.539880 0.664984 0.816647 0.081 Uiso 1 1 calc R U . . .
C40 C 0.3447(5) 0.3253(5) 0.2782(4) 0.062(2) Uani 1 1 d G U . . .
H40 H 0.395570 0.308342 0.268412 0.074 Uiso 1 1 calc R U . . .
C39 C 0.2834(6) 0.2809(3) 0.2875(4) 0.0579(17) Uani 1 1 d G U . . .
C43 C 0.2074(5) 0.3063(4) 0.3021(4) 0.0597(19) Uani 1 1 d G U . . .
H43 H 0.166300 0.276621 0.308287 0.072 Uiso 1 1 calc R U . . .
C42 C 0.1928(5) 0.3762(4) 0.3074(5) 0.067(2) Uani 1 1 d G U . . .
H42 H 0.141914 0.393152 0.317137 0.081 Uiso 1 1 calc R U . . .
C41 C 0.2541(6) 0.4206(3) 0.2981(5) 0.068(2) Uani 1 1 d G U . . .
H41 H 0.244356 0.467278 0.301625 0.081 Uiso 1 1 calc R U . . .
C44 C 0.3301(5) 0.3952(4) 0.2835(5) 0.066(2) Uani 1 1 d G U . . .
H44 H 0.371184 0.424875 0.277263 0.080 Uiso 1 1 calc R U . . .
C100 C 0.3332(10) 0.5832(8) 0.8292(6) 0.065(2) Uani 1 1 d . U . . .
H10C H 0.361382 0.544551 0.841214 0.078 Uiso 1 1 calc R U . . .
H10D H 0.273765 0.576250 0.829289 0.078 Uiso 1 1 calc R U . . .
C114 C 0.2332(10) 0.5171(8) 0.5517(7) 0.065(2) Uani 1 1 d . U . . .
H114 H 0.278899 0.500556 0.533539 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2130(11) -0.1485(8) 0.2599(7) 0.074(2) Uani 1 1 d . U . . .
H4A H 0.154463 -0.144783 0.264893 0.089 Uiso 1 1 calc R U . . .
H4B H 0.245164 -0.148079 0.297992 0.089 Uiso 1 1 calc R U . . .
C79 C 0.5109(11) 0.3067(9) 0.9174(7) 0.071(2) Uani 1 1 d . U . . .
H79 H 0.567936 0.290593 0.922938 0.085 Uiso 1 1 calc R U . . .
C22 C 0.3822(10) -0.0676(8) 0.3906(7) 0.065(2) Uani 1 1 d . U . . .
H22 H 0.340733 -0.101894 0.386218 0.078 Uiso 1 1 calc R U . . .
C61 C -0.0674(12) -0.0267(10) 0.1726(8) 0.085(2) Uani 1 1 d . U . . .
C2 C 0.3336(11) -0.0969(8) 0.2285(7) 0.073(2) Uani 1 1 d . U . . .
H2A H 0.366593 -0.097168 0.266204 0.087 Uiso 1 1 calc R U . . .
H2B H 0.353453 -0.057979 0.214562 0.087 Uiso 1 1 calc R U . . .
C105 C 0.4593(10) 0.6584(8) 0.8756(7) 0.069(2) Uani 1 1 d . U . . .
H10E H 0.481339 0.700107 0.903454 0.083 Uiso 1 1 calc R U . . .
H10F H 0.485535 0.619270 0.888202 0.083 Uiso 1 1 calc R U . . .
C56 C -0.0475(12) 0.1625(10) 0.1321(8) 0.084(3) Uani 1 1 d . U . . .
H56 H -0.033437 0.188338 0.170311 0.101 Uiso 1 1 calc R U . . .
C55 C -0.0401(12) 0.0898(10) 0.1202(8) 0.082(2) Uani 1 1 d . U . . .
C67 C 0.3010(9) 0.1560(7) 0.4978(6) 0.0575(19) Uani 1 1 d . U . . .
H67A H 0.277951 0.117692 0.511077 0.069 Uiso 1 1 calc R U . . .
H67B H 0.348015 0.139272 0.477962 0.069 Uiso 1 1 calc R U . . .
C30 C 0.2256(10) 0.1003(9) 0.0446(7) 0.069(2) Uani 1 1 d . U . . .
H30 H 0.212046 0.056176 0.016523 0.083 Uiso 1 1 calc R U . . .
C112 C 0.4738(9) 0.4552(8) 0.6176(6) 0.063(2) Uani 1 1 d . U . . .
H112 H 0.467151 0.412764 0.627475 0.075 Uiso 1 1 calc R U . . .
C94 C 0.3381(11) 0.0769(8) 0.7039(7) 0.070(2) Uani 1 1 d . U . . .
H94 H 0.327280 0.030271 0.701797 0.084 Uiso 1 1 calc R U . . .
C101 C 0.3656(10) 0.6518(8) 0.8741(7) 0.067(2) Uani 1 1 d . U . . .
H101 H 0.352638 0.649906 0.913282 0.080 Uiso 1 1 calc R U . . .
C102 C 0.3226(11) 0.7123(8) 0.8536(7) 0.071(2) Uani 1 1 d . U . . .
H10G H 0.341949 0.755144 0.881114 0.086 Uiso 1 1 calc R U . . .
H10H H 0.262615 0.707082 0.852646 0.086 Uiso 1 1 calc R U . . .
C93 C 0.4154(11) 0.1025(8) 0.7177(7) 0.069(2) Uani 1 1 d . U . . .
H93 H 0.458414 0.073166 0.724413 0.083 Uiso 1 1 calc R U . . .
C111 C 0.5456(10) 0.4684(9) 0.5936(7) 0.069(2) Uani 1 1 d . U . . .
H111 H 0.585789 0.435342 0.587986 0.083 Uiso 1 1 calc R U . . .
C48 C -0.0253(11) 0.0875(10) 0.3346(8) 0.080(2) Uani 1 1 d . U . . .
H48A H 0.031881 0.087075 0.353453 0.096 Uiso 1 1 calc R U . . .
H48B H -0.044648 0.040087 0.317618 0.096 Uiso 1 1 calc R U . . .
C88 C 0.6555(10) 0.3565(9) 0.6877(7) 0.071(2) Uani 1 1 d . U . . .
H88 H 0.708763 0.367929 0.681115 0.085 Uiso 1 1 calc R U . . .
C80 C 0.4473(11) 0.2540(9) 0.9287(7) 0.073(2) Uani 1 1 d . U . . .
H80A H 0.450463 0.210196 0.901411 0.087 Uiso 1 1 calc R U . . .
H80B H 0.461898 0.246767 0.968267 0.087 Uiso 1 1 calc R U . . .
C121 C 0.0074(11) 0.2649(10) 0.6263(8) 0.084(2) Uani 1 1 d . U . . .
H121 H 0.022891 0.219562 0.605436 0.101 Uiso 1 1 calc R U . . .
C129 C 0.0616(11) 0.5195(10) 0.8234(8) 0.081(2) Uani 1 1 d . U . . .
C49 C -0.0820(11) 0.1209(10) 0.3820(8) 0.083(2) Uani 1 1 d . U . . .
H49 H -0.082090 0.092083 0.410996 0.099 Uiso 1 1 calc R U . . .
C19 C 0.5083(10) 0.0319(8) 0.4048(7) 0.069(2) Uani 1 1 d . U . . .
H19 H 0.550257 0.065873 0.409819 0.082 Uiso 1 1 calc R U . . .
C82 C 0.4109(10) 0.4024(9) 0.9542(7) 0.069(2) Uani 1 1 d . U . . .
H82 H 0.408479 0.446736 0.981871 0.083 Uiso 1 1 calc R U . . .
C84 C 0.5022(11) 0.3740(9) 0.9611(7) 0.072(2) Uani 1 1 d . U . . .
H84A H 0.541616 0.408448 0.955610 0.086 Uiso 1 1 calc R U . . .
H84B H 0.516492 0.366824 1.000693 0.086 Uiso 1 1 calc R U . . .
C3 C 0.3462(12) -0.1644(9) 0.1844(7) 0.077(2) Uani 1 1 d . U . . .
H3 H 0.405684 -0.167898 0.180365 0.092 Uiso 1 1 calc R U . . .
C31 C 0.1566(11) 0.1529(9) 0.0350(7) 0.070(2) Uani 1 1 d . U . . .
H31A H 0.153051 0.160784 -0.004616 0.084 Uiso 1 1 calc R U . . .
H31B H 0.102716 0.134362 0.039577 0.084 Uiso 1 1 calc R U . . .
C57 C -0.0758(12) 0.1949(11) 0.0869(8) 0.087(3) Uani 1 1 d . U . . .
H57 H -0.083348 0.242209 0.095798 0.105 Uiso 1 1 calc R U . . .
C53 C -0.0456(12) 0.1884(10) 0.4114(8) 0.086(2) Uani 1 1 d . U . . .
H53A H 0.011837 0.184408 0.428435 0.103 Uiso 1 1 calc R U . . .
H53B H -0.076755 0.209094 0.442723 0.103 Uiso 1 1 calc R U . . .
C87 C 0.6167(10) 0.4004(9) 0.7315(7) 0.071(2) Uani 1 1 d . U . . .
H87 H 0.645549 0.440389 0.753475 0.085 Uiso 1 1 calc R U . . .
C120 C 0.0785(11) 0.2989(10) 0.6794(8) 0.082(2) Uani 1 1 d . U . . .
H12E H 0.086544 0.268946 0.707105 0.098 Uiso 1 1 calc R U . . .
H12F H 0.130759 0.302458 0.663992 0.098 Uiso 1 1 calc R U . . .
C25 C 0.3289(11) 0.2001(9) 0.0819(7) 0.070(2) Uani 1 1 d . U . . .
H25 H 0.382595 0.219173 0.076229 0.084 Uiso 1 1 calc R U . . .
C52 C -0.0485(11) 0.2349(10) 0.3644(8) 0.085(2) Uani 1 1 d . U . . .
H52 H -0.026361 0.281697 0.383314 0.103 Uiso 1 1 calc R U . . .
C99 C 0.3427(10) 0.7152(8) 0.7908(7) 0.068(2) Uani 1 1 d . U . . .
H99 H 0.316456 0.755186 0.778692 0.082 Uiso 1 1 calc R U . . .
C10 C 0.1739(12) -0.2180(9) 0.1548(8) 0.082(2) Uani 1 1 d . U . . .
H10I H 0.178587 -0.261191 0.127080 0.099 Uiso 1 1 calc R U . . .
H10J H 0.115572 -0.213113 0.159949 0.099 Uiso 1 1 calc R U . . .
C124 C -0.0084(11) 0.3151(10) 0.5848(8) 0.084(2) Uani 1 1 d . U . . .
H12G H 0.042133 0.321521 0.568229 0.101 Uiso 1 1 calc R U . . .
H12H H -0.052060 0.295643 0.552729 0.101 Uiso 1 1 calc R U . . .
C123 C -0.0338(11) 0.3830(10) 0.6169(8) 0.083(2) Uani 1 1 d . U . . .
H123 H -0.046372 0.413898 0.589788 0.099 Uiso 1 1 calc R U . . .
C47 C -0.1767(11) 0.1680(10) 0.3044(8) 0.082(2) Uani 1 1 d . U . . .
H47 H -0.234333 0.171717 0.286387 0.099 Uiso 1 1 calc R U . . .
C117 C 0.0908(11) 0.5685(8) 0.6033(7) 0.072(2) Uani 1 1 d . U . . .
H117 H 0.044990 0.586469 0.620570 0.086 Uiso 1 1 calc R U . . .
C83 C 0.3511(11) 0.3495(9) 0.9658(7) 0.071(2) Uani 1 1 d . U . . .
H83A H 0.294317 0.364771 0.960449 0.085 Uiso 1 1 calc R U . . .
H83B H 0.364595 0.343999 1.005996 0.085 Uiso 1 1 calc R U . . .
C126 C -0.0973(11) 0.3288(10) 0.6874(8) 0.082(2) Uani 1 1 d . U . . .
H126 H -0.150407 0.325581 0.702698 0.098 Uiso 1 1 calc R U . . .
C65 C -0.2005(13) -0.0930(11) 0.1463(9) 0.095(3) Uani 1 1 d . U . . .
H65 H -0.254282 -0.100690 0.125633 0.114 Uiso 1 1 calc R U . . .
C125 C -0.0268(10) 0.3615(10) 0.7368(8) 0.0810(19) Uani 1 1 d . U . . .
H12I H -0.018149 0.332525 0.765341 0.097 Uiso 1 1 calc R U . . .
H12J H -0.043088 0.406297 0.756752 0.097 Uiso 1 1 calc R U . . .
C32 C 0.3098(10) 0.1301(9) 0.0372(7) 0.071(2) Uani 1 1 d . U . . .
H32A H 0.308259 0.136828 -0.002579 0.085 Uiso 1 1 calc R U . . .
H32B H 0.353327 0.098257 0.044085 0.085 Uiso 1 1 calc R U . . .
C5 C 0.2260(11) -0.2202(9) 0.2142(8) 0.079(2) Uani 1 1 d . U . . .
H5 H 0.205997 -0.259208 0.228800 0.095 Uiso 1 1 calc R U . . .
C131 C -0.0374(12) 0.6338(11) 0.8208(9) 0.090(3) Uani 1 1 d . U . . .
H131 H -0.067689 0.673538 0.821962 0.108 Uiso 1 1 calc R U . . .
C110 C 0.5556(10) 0.5311(8) 0.5785(7) 0.068(2) Uani 1 1 d . U . . .
H110 H 0.602951 0.540928 0.562737 0.081 Uiso 1 1 calc R U . . .
C27 C 0.1780(11) 0.2205(9) 0.0794(7) 0.071(2) Uani 1 1 d . U . . .
H27 H 0.133684 0.252554 0.073170 0.085 Uiso 1 1 calc R U . . .
C8 C 0.2008(12) -0.1630(9) 0.1319(8) 0.081(2) Uani 1 1 d . U . . .
H8 H 0.167324 -0.163960 0.093684 0.098 Uiso 1 1 calc R U . . .
C13 C 0.1597(11) -0.0384(8) 0.4843(7) 0.071(2) Uani 1 1 d . U . . .
H13 H 0.177627 -0.036439 0.523982 0.085 Uiso 1 1 calc R U . . .
C64 C -0.1724(13) -0.1357(11) 0.1793(9) 0.094(3) Uani 1 1 d . U . . .
H64 H -0.206881 -0.173039 0.180627 0.113 Uiso 1 1 calc R U . . .
C132 C 0.0852(12) 0.5727(10) 0.7968(8) 0.087(3) Uani 1 1 d . U . . .
H132 H 0.135423 0.570142 0.781424 0.104 Uiso 1 1 calc R U . . .
C109 C 0.4953(10) 0.5788(8) 0.5868(7) 0.066(2) Uani 1 1 d . U . . .
H109 H 0.502905 0.620871 0.576469 0.080 Uiso 1 1 calc R U . . .
C28 C 0.2610(10) 0.2537(9) 0.0735(7) 0.072(2) Uani 1 1 d . U . . .
H28A H 0.273500 0.296031 0.103174 0.087 Uiso 1 1 calc R U . . .
H28B H 0.258822 0.264463 0.034956 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3173(11) -0.2267(9) 0.2090(8) 0.077(2) Uani 1 1 d . U . . .
H6A H 0.326251 -0.269908 0.182612 0.093 Uiso 1 1 calc R U . . .
H6B H 0.349128 -0.226002 0.247239 0.093 Uiso 1 1 calc R U . . .
C139 C 0.0817(12) 0.2961(11) 0.9094(8) 0.085(3) Uani 1 1 d . U . . .
H139 H 0.079891 0.248105 0.902334 0.102 Uiso 1 1 calc R U . . .
C116 C 0.0935(11) 0.5630(8) 0.5437(7) 0.072(2) Uani 1 1 d . U . . .
H116 H 0.047888 0.576236 0.520558 0.086 Uiso 1 1 calc R U . . .
C20 C 0.5276(11) -0.0284(8) 0.4219(7) 0.069(2) Uani 1 1 d . U . . .
H20 H 0.581807 -0.035636 0.437878 0.083 Uiso 1 1 calc R U . . .
C14 C 0.0790(11) -0.0606(8) 0.4607(7) 0.073(2) Uani 1 1 d . U . . .
H14 H 0.042684 -0.072781 0.484587 0.088 Uiso 1 1 calc R U . . .
C66 C -0.1496(12) -0.0334(11) 0.1411(9) 0.091(2) Uani 1 1 d . U . . .
H66 H -0.169885 -0.002247 0.118597 0.109 Uiso 1 1 calc R U . . .
C128 C -0.0726(11) 0.2591(10) 0.6562(8) 0.083(2) Uani 1 1 d . U . . .
H12K H -0.118423 0.237855 0.626503 0.100 Uiso 1 1 calc R U . . .
H12L H -0.061855 0.229726 0.684236 0.100 Uiso 1 1 calc R U . . .
C54 C -0.1380(11) 0.2371(10) 0.3356(8) 0.085(2) Uani 1 1 d . U . . .
H54A H -0.171535 0.257762 0.365498 0.102 Uiso 1 1 calc R U . . .
H54B H -0.139320 0.266728 0.307571 0.102 Uiso 1 1 calc R U . . .
C115 C 0.1608(11) 0.5388(8) 0.5185(7) 0.073(2) Uani 1 1 d . U . . .
H115 H 0.160343 0.536220 0.478473 0.088 Uiso 1 1 calc R U . . .
C138 C 0.0725(12) 0.3293(11) 0.9606(9) 0.090(3) Uani 1 1 d . U . . .
H138 H 0.061820 0.305160 0.988815 0.108 Uiso 1 1 calc R U . . .
C106 C 0.4398(10) 0.7239(8) 0.7949(7) 0.068(2) Uani 1 1 d . U . . .
H10K H 0.454855 0.726543 0.756880 0.082 Uiso 1 1 calc R U . . .
H10L H 0.460106 0.766059 0.822979 0.082 Uiso 1 1 calc R U . . .
C134 C -0.0120(12) 0.5285(10) 0.8486(8) 0.086(2) Uani 1 1 d . U . . .
H134 H -0.029143 0.496415 0.868666 0.104 Uiso 1 1 calc R U . . .
C9 C 0.2962(11) -0.1674(9) 0.1244(8) 0.081(2) Uani 1 1 d . U . . .
H9A H 0.305621 -0.210183 0.097599 0.097 Uiso 1 1 calc R U . . .
H9B H 0.313359 -0.129202 0.108349 0.097 Uiso 1 1 calc R U . . .
C133 C -0.0630(13) 0.5894(11) 0.8433(9) 0.092(3) Uani 1 1 d . U . . .
H133 H -0.114391 0.593588 0.857188 0.111 Uiso 1 1 calc R U . . .
C62 C -0.0395(13) -0.0719(10) 0.2089(9) 0.092(3) Uani 1 1 d . U . . .
H62 H 0.013847 -0.065180 0.230220 0.110 Uiso 1 1 calc R U . . .
C60 C -0.0616(12) 0.0539(11) 0.0620(8) 0.087(2) Uani 1 1 d . U . . .
H60 H -0.056654 0.006235 0.052955 0.105 Uiso 1 1 calc R U . . .
C59 C -0.0910(12) 0.0880(11) 0.0162(8) 0.090(3) Uani 1 1 d . U . . .
H59 H -0.108529 0.062570 -0.021715 0.108 Uiso 1 1 calc R U . . .
C130 C 0.0357(12) 0.6290(11) 0.7929(9) 0.091(3) Uani 1 1 d . U . . .
H130 H 0.049803 0.662094 0.772914 0.109 Uiso 1 1 calc R U . . .
C50 C -0.1729(11) 0.1246(10) 0.3520(8) 0.085(2) Uani 1 1 d . U . . .
H50A H -0.195322 0.078224 0.334054 0.102 Uiso 1 1 calc R U . . .
H50B H -0.207264 0.144940 0.381442 0.102 Uiso 1 1 calc R U . . .
C136 C 0.0897(12) 0.4368(11) 0.9315(8) 0.087(2) Uani 1 1 d . U . . .
H136 H 0.090735 0.484764 0.941195 0.105 Uiso 1 1 calc R U . . .
C63 C -0.0915(13) -0.1276(11) 0.2133(9) 0.096(3) Uani 1 1 d . U . . .
H63 H -0.073582 -0.157703 0.237344 0.116 Uiso 1 1 calc R U . . .
C58 C -0.0933(12) 0.1589(10) 0.0283(8) 0.089(3) Uani 1 1 d . U . . .
H58 H -0.106176 0.182380 -0.001787 0.107 Uiso 1 1 calc R U . . .
C137 C 0.0776(13) 0.3958(11) 0.9740(9) 0.092(3) Uani 1 1 d . U . . .
H137 H 0.073414 0.418306 1.012410 0.110 Uiso 1 1 calc R U . . .
C1AA C 0.5827(12) 0.2844(10) 0.4966(8) 0.083(2) Uani 1 1 d . U . . .
H1AA H 0.533679 0.308588 0.496200 0.099 Uiso 1 1 calc R U . . .
C3AA C 0.6579(12) 0.1824(10) 0.4993(8) 0.086(3) Uani 1 1 d . U . . .
H3AA H 0.657051 0.135799 0.500127 0.103 Uiso 1 1 calc R U . . .
C2AA C 0.5799(12) 0.2146(10) 0.4972(8) 0.083(2) Uani 1 1 d . U . . .
H2AA H 0.529883 0.190485 0.496240 0.099 Uiso 1 1 calc R U . . .
C0AA C 0.6572(12) 0.3178(11) 0.4967(8) 0.086(3) Uani 1 1 d . U . . .
H0AA H 0.657996 0.364720 0.497057 0.104 Uiso 1 1 calc R U . . .
C6AA C 0.7325(13) 0.2126(10) 0.5003(8) 0.087(3) Uani 1 1 d . U . . .
H6AA H 0.781766 0.189050 0.503533 0.104 Uiso 1 1 calc R U . . .
C7AA C 0.7320(13) 0.2833(10) 0.4961(8) 0.088(3) Uani 1 1 d . U . . .
H7AA H 0.781137 0.306159 0.493059 0.105 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 Pd1 2.810(10) . ?
Yb1 P1 2.972(10) . ?
Yb1 P2 2.914(13) . ?
Yb1 P3 2.835(14) . ?
Yb1 N2 2.219(12) . ?
Yb1 N1 2.253(13) . ?
Yb1 N3 2.295(17) . ?
Yb2 Pd2 2.822(11) . ?
Yb2 P5 2.960(11) . ?
Yb2 P4 2.952(12) . ?
Yb2 P6 2.845(12) . ?
Yb2 N5 2.222(13) . ?
Yb2 N6 2.306(17) . ?
Yb2 N4 2.240(13) . ?
Pd2 P5 2.404(13) . ?
Pd2 P4 2.384(8) . ?
Pd2 C73 2.258(15) . ?
Pd2 C72 2.277(16) . ?
Pd1 P1 2.406(13) . ?
Pd1 P2 2.371(9) . ?
Pd1 C69 2.286(15) . ?
Pd1 C68 2.264(16) . ?
P5 N5 1.686(12) . ?
P5 C107 1.854(17) . ?
P5 C113 1.850(15) . ?
P1 N1 1.669(12) . ?
P1 C11 1.849(16) . ?
P1 C17 1.862(17) . ?
P2 N2 1.682(12) . ?
P2 C33 1.916(13) . ?
P2 C39 1.887(12) . ?
P4 N4 1.685(12) . ?
P4 C91 1.859(18) . ?
P4 C85 1.855(18) . ?
P6 N6 1.687(13) . ?
P6 C135 1.862(19) . ?
P6 C129 1.854(19) . ?
P3 N3 1.704(14) . ?
P3 C61 1.86(2) . ?
P3 C55 1.833(19) . ?
N5 C97 1.498(18) . ?
N2 C23 1.481(17) . ?
N1 C1 1.494(18) . ?
N6 C119 1.44(2) . ?
N3 C45 1.47(2) . ?
N4 C75 1.484(17) . ?
C91 C96 1.41(2) . ?
C91 C92 1.43(2) . ?
C73 H73 0.9800 . ?
C73 C72 1.382(19) . ?
C73 C74 1.536(19) . ?
C45 C51 1.52(3) . ?
C45 C46 1.58(3) . ?
C45 C48 1.52(2) . ?
C119 C122 1.54(2) . ?
C119 C120 1.52(3) . ?
C119 C125 1.58(2) . ?
C72 H72 0.9800 . ?
C72 C71 1.551(19) . ?
C11 C12 1.40(2) . ?
C11 C16 1.43(2) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C70 1.564(19) . ?
C69 H69 0.9800 . ?
C69 C68 1.381(18) . ?
C69 C70 1.52(2) . ?
C68 H68 0.9800 . ?
C68 C67 1.553(19) . ?
C127 H12A 0.9700 . ?
C127 H12B 0.9700 . ?
C127 C123 1.39(2) . ?
C127 C126 1.49(2) . ?
C97 C103 1.55(2) . ?
C97 C98 1.56(2) . ?
C97 C100 1.56(2) . ?
C107 C108 1.42(2) . ?
C107 C112 1.40(2) . ?
C75 C78 1.59(2) . ?
C75 C76 1.52(2) . ?
C75 C81 1.57(2) . ?
C113 C118 1.45(2) . ?
C113 C114 1.40(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C36 C37 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C37 1.3900 . ?
C37 H37 0.9300 . ?
C96 H96 0.9300 . ?
C96 C95 1.37(2) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C135 C140 1.41(3) . ?
C135 C136 1.41(2) . ?
C17 C18 1.42(2) . ?
C17 C22 1.40(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.38(2) . ?
C92 H92 0.9300 . ?
C92 C93 1.40(2) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.55(2) . ?
C95 H95 0.9300 . ?
C95 C94 1.43(2) . ?
C90 H90 0.9300 . ?
C90 C85 1.46(2) . ?
C90 C89 1.39(2) . ?
C1 C7 1.54(2) . ?
C1 C4 1.51(2) . ?
C1 C2 1.54(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.40(2) . ?
C15 C14 1.39(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.60(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.41(2) . ?
C21 C20 1.39(2) . ?
C118 H118 0.9300 . ?
C118 C117 1.39(2) . ?
C85 C86 1.40(2) . ?
C122 H12C 0.9700 . ?
C122 H12D 0.9700 . ?
C122 C123 1.53(2) . ?
C23 C24 1.59(2) . ?
C23 C29 1.51(2) . ?
C23 C26 1.56(2) . ?
C103 H10A 0.9700 . ?
C103 H10B 0.9700 . ?
C103 C104 1.54(2) . ?
C86 H86 0.9300 . ?
C86 C87 1.35(2) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.58(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.53(2) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C67 1.533(19) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.55(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.56(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.39(2) . ?
C16 H16 0.9300 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.55(2) . ?
C89 H89 0.9300 . ?
C89 C88 1.41(2) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.52(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.56(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.60(2) . ?
C108 H108 0.9300 . ?
C108 C109 1.39(2) . ?
C140 H140 0.9300 . ?
C140 C139 1.40(2) . ?
C77 H77 0.9800 . ?
C77 C80 1.51(2) . ?
C77 C83 1.59(2) . ?
C104 H104 0.9800 . ?
C104 C105 1.51(2) . ?
C104 C106 1.54(2) . ?
C40 H40 0.9300 . ?
C40 C39 1.3900 . ?
C40 C44 1.3900 . ?
C39 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C44 1.3900 . ?
C44 H44 0.9300 . ?
C100 H10C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 C101 1.57(2) . ?
C114 H114 0.9300 . ?
C114 C115 1.44(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.62(2) . ?
C79 H79 0.9800 . ?
C79 C80 1.55(2) . ?
C79 C84 1.52(2) . ?
C22 H22 0.9300 . ?
C61 C66 1.42(3) . ?
C61 C62 1.40(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.54(2) . ?
C105 H10E 0.9700 . ?
C105 H10F 0.9700 . ?
C105 C101 1.51(2) . ?
C56 H56 0.9300 . ?
C56 C55 1.42(3) . ?
C56 C57 1.39(2) . ?
C55 C60 1.40(3) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C30 H30 0.9800 . ?
C30 C31 1.56(2) . ?
C30 C32 1.52(2) . ?
C112 H112 0.9300 . ?
C112 C111 1.40(2) . ?
C94 H94 0.9300 . ?
C94 C93 1.32(2) . ?
C101 H101 0.9800 . ?
C101 C102 1.53(2) . ?
C102 H10G 0.9700 . ?
C102 H10H 0.9700 . ?
C102 C99 1.57(2) . ?
C93 H93 0.9300 . ?
C111 H111 0.9300 . ?
C111 C110 1.38(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.58(2) . ?
C88 H88 0.9300 . ?
C88 C87 1.42(2) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C121 H121 0.9800 . ?
C121 C120 1.60(2) . ?
C121 C124 1.54(3) . ?
C121 C128 1.57(3) . ?
C129 C132 1.41(3) . ?
C129 C134 1.40(2) . ?
C49 H49 0.9800 . ?
C49 C53 1.45(3) . ?
C49 C50 1.55(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.37(2) . ?
C82 H82 0.9800 . ?
C82 C84 1.58(2) . ?
C82 C83 1.51(2) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C3 H3 0.9800 . ?
C3 C6 1.57(3) . ?
C3 C9 1.52(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C27 1.52(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.40(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.58(3) . ?
C87 H87 0.9300 . ?
C120 H12E 0.9700 . ?
C120 H12F 0.9700 . ?
C25 H25 0.9800 . ?
C25 C32 1.55(2) . ?
C25 C28 1.56(2) . ?
C52 H52 0.9800 . ?
C52 C54 1.52(3) . ?
C99 H99 0.9800 . ?
C99 C106 1.56(2) . ?
C10 H10I 0.9700 . ?
C10 H10J 0.9700 . ?
C10 C5 1.54(2) . ?
C10 C8 1.41(3) . ?
C124 H12G 0.9700 . ?
C124 H12H 0.9700 . ?
C124 C123 1.49(3) . ?
C123 H123 0.9800 . ?
C47 H47 0.9800 . ?
C47 C54 1.50(3) . ?
C47 C50 1.55(3) . ?
C117 H117 0.9300 . ?
C117 C116 1.39(2) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C126 H126 0.9800 . ?
C126 C125 1.54(2) . ?
C126 C128 1.51(3) . ?
C65 H65 0.9300 . ?
C65 C64 1.31(3) . ?
C65 C66 1.47(3) . ?
C125 H12I 0.9700 . ?
C125 H12J 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C5 H5 0.9800 . ?
C5 C6 1.50(3) . ?
C131 H131 0.9300 . ?
C131 C133 1.22(3) . ?
C131 C130 1.42(3) . ?
C110 H110 0.9300 . ?
C110 C109 1.37(2) . ?
C27 H27 0.9800 . ?
C27 C28 1.53(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.58(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.37(2) . ?
C64 H64 0.9300 . ?
C64 C63 1.42(3) . ?
C132 H132 0.9300 . ?
C132 C130 1.39(2) . ?
C109 H109 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C139 H139 0.9300 . ?
C139 C138 1.27(2) . ?
C116 H116 0.9300 . ?
C116 C115 1.35(2) . ?
C20 H20 0.9300 . ?
C14 H14 0.9300 . ?
C66 H66 0.9300 . ?
C128 H12K 0.9700 . ?
C128 H12L 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C115 H115 0.9300 . ?
C138 H138 0.9300 . ?
C138 C137 1.29(3) . ?
C106 H10K 0.9700 . ?
C106 H10L 0.9700 . ?
C134 H134 0.9300 . ?
C134 C133 1.49(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C133 H133 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.41(3) . ?
C60 H60 0.9300 . ?
C60 C59 1.42(2) . ?
C59 H59 0.9300 . ?
C59 C58 1.38(3) . ?
C130 H130 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C136 H136 0.9300 . ?
C136 C137 1.45(3) . ?
C63 H63 0.9300 . ?
C58 H58 0.9300 . ?
C137 H137 0.9300 . ?
C1AA H1AA 0.9300 . ?
C1AA C2AA 1.39(3) . ?
C1AA C0AA 1.37(3) . ?
C3AA H3AA 0.9300 . ?
C3AA C2AA 1.42(3) . ?
C3AA C6AA 1.34(3) . ?
C2AA H2AA 0.9300 . ?
C0AA H0AA 0.9300 . ?
C0AA C7AA 1.39(3) . ?
C6AA H6AA 0.9300 . ?
C6AA C7AA 1.43(3) . ?
C7AA H7AA 0.9300 . ?

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
Pd1 Yb1 P1 49.1(3) . . ?
Pd1 Yb1 P2 48.91(15) . . ?
Pd1 Yb1 P3 145.16(11) . . ?
P2 Yb1 P1 86.8(3) . . ?
P3 Yb1 P1 133.42(19) . . ?
P3 Yb1 P2 138.1(2) . . ?
N2 Yb1 Pd1 83.9(4) . . ?
N2 Yb1 P1 113.4(4) . . ?
N2 Yb1 P2 35.0(3) . . ?
N2 Yb1 P3 112.5(4) . . ?
N2 Yb1 N1 116.3(5) . . ?
N2 Yb1 N3 117.2(5) . . ?
N1 Yb1 Pd1 81.6(4) . . ?
N1 Yb1 P1 33.8(3) . . ?
N1 Yb1 P2 106.5(5) . . ?
N1 Yb1 P3 114.2(4) . . ?
N1 Yb1 N3 126.3(4) . . ?
N3 Yb1 Pd1 108.4(4) . . ?
N3 Yb1 P1 120.6(3) . . ?
N3 Yb1 P2 119.8(4) . . ?
N3 Yb1 P3 36.9(4) . . ?
Pd2 Yb2 P5 49.1(3) . . ?
Pd2 Yb2 P4 48.70(11) . . ?
Pd2 Yb2 P6 143.66(14) . . ?
P4 Yb2 P5 86.8(3) . . ?
P6 Yb2 P5 132.90(19) . . ?
P6 Yb2 P4 138.0(2) . . ?
N5 Yb2 Pd2 82.0(4) . . ?
N5 Yb2 P5 34.4(2) . . ?
N5 Yb2 P4 106.5(4) . . ?
N5 Yb2 P6 114.6(3) . . ?
N5 Yb2 N6 126.0(4) . . ?
N5 Yb2 N4 115.4(5) . . ?
N6 Yb2 Pd2 107.4(3) . . ?
N6 Yb2 P5 119.3(3) . . ?
N6 Yb2 P4 119.5(4) . . ?
N6 Yb2 P6 36.4(3) . . ?
N4 Yb2 Pd2 83.1(4) . . ?
N4 Yb2 P5 112.7(4) . . ?
N4 Yb2 P4 34.6(3) . . ?
N4 Yb2 P6 114.0(4) . . ?
N4 Yb2 N6 118.4(5) . . ?
P5 Pd2 Yb2 68.47(16) . . ?
P4 Pd2 Yb2 68.5(3) . . ?
P4 Pd2 P5 116.2(2) . . ?
C73 Pd2 Yb2 138.9(4) . . ?
C73 Pd2 P5 139.3(4) . . ?
C73 Pd2 P4 103.7(5) . . ?
C73 Pd2 C72 35.5(5) . . ?
C72 Pd2 Yb2 141.9(4) . . ?
C72 Pd2 P5 103.8(4) . . ?
C72 Pd2 P4 138.5(4) . . ?
P1 Pd1 Yb1 68.97(18) . . ?
P2 Pd1 Yb1 67.8(4) . . ?
P2 Pd1 P1 115.7(2) . . ?
C69 Pd1 Yb1 137.6(4) . . ?
C69 Pd1 P1 139.4(4) . . ?
C69 Pd1 P2 104.2(5) . . ?
C68 Pd1 Yb1 141.9(4) . . ?
C68 Pd1 P1 104.1(3) . . ?
C68 Pd1 P2 138.7(4) . . ?
C68 Pd1 C69 35.3(5) . . ?
Pd2 P5 Yb2 62.5(2) . . ?
N5 P5 Yb2 48.1(4) . . ?
N5 P5 Pd2 108.1(4) . . ?
N5 P5 C107 113.6(6) . . ?
N5 P5 C113 110.6(6) . . ?
C107 P5 Yb2 138.9(5) . . ?
C107 P5 Pd2 105.7(5) . . ?
C113 P5 Yb2 118.4(6) . . ?
C113 P5 Pd2 116.6(5) . . ?
C113 P5 C107 102.3(8) . . ?
Pd1 P1 Yb1 61.9(2) . . ?
N1 P1 Yb1 48.7(4) . . ?
N1 P1 Pd1 108.5(4) . . ?
N1 P1 C11 110.6(7) . . ?
N1 P1 C17 112.7(6) . . ?
C11 P1 Yb1 118.2(6) . . ?
C11 P1 Pd1 115.6(5) . . ?
C11 P1 C17 101.7(8) . . ?
C17 P1 Yb1 139.5(5) . . ?
C17 P1 Pd1 107.7(5) . . ?
Pd1 P2 Yb1 63.3(2) . . ?
N2 P2 Yb1 49.3(4) . . ?
N2 P2 Pd1 112.4(5) . . ?
N2 P2 C33 108.6(5) . . ?
N2 P2 C39 110.2(5) . . ?
C33 P2 Yb1 123.2(5) . . ?
C33 P2 Pd1 103.2(4) . . ?
C39 P2 Yb1 129.1(4) . . ?
C39 P2 Pd1 114.8(4) . . ?
C39 P2 C33 107.1(5) . . ?
Pd2 P4 Yb2 62.8(3) . . ?
N4 P4 Yb2 48.9(3) . . ?
N4 P4 Pd2 111.5(5) . . ?
N4 P4 C91 110.6(6) . . ?
N4 P4 C85 110.1(6) . . ?
C91 P4 Yb2 129.8(5) . . ?
C91 P4 Pd2 116.3(5) . . ?
C85 P4 Yb2 124.2(6) . . ?
C85 P4 Pd2 102.1(5) . . ?
C85 P4 C91 105.5(7) . . ?
N6 P6 Yb2 54.1(4) . . ?
N6 P6 C135 110.5(8) . . ?
N6 P6 C129 112.3(7) . . ?
C135 P6 Yb2 130.4(6) . . ?
C129 P6 Yb2 126.2(6) . . ?
C129 P6 C135 103.4(9) . . ?
N3 P3 Yb1 54.1(4) . . ?
N3 P3 C61 113.6(8) . . ?
N3 P3 C55 111.7(8) . . ?
C61 P3 Yb1 127.8(7) . . ?
C55 P3 Yb1 128.6(6) . . ?
C55 P3 C61 103.5(9) . . ?
P5 N5 Yb2 97.6(5) . . ?
C97 N5 Yb2 130.9(8) . . ?
C97 N5 P5 131.3(8) . . ?
P2 N2 Yb1 95.7(5) . . ?
C23 N2 Yb1 131.9(8) . . ?
C23 N2 P2 131.1(9) . . ?
P1 N1 Yb1 97.4(5) . . ?
C1 N1 Yb1 130.3(9) . . ?
C1 N1 P1 132.1(8) . . ?
P6 N6 Yb2 89.5(5) . . ?
C119 N6 Yb2 137.0(10) . . ?
C119 N6 P6 129.9(10) . . ?
P3 N3 Yb1 89.0(5) . . ?
C45 N3 Yb1 137.0(10) . . ?
C45 N3 P3 130.6(10) . . ?
P4 N4 Yb2 96.5(5) . . ?
C75 N4 Yb2 132.5(8) . . ?
C75 N4 P4 129.9(9) . . ?
C96 C91 P4 116.8(11) . . ?
C96 C91 C92 118.4(14) . . ?
C92 C91 P4 124.7(12) . . ?
Pd2 C73 H73 111.9 . . ?
C72 C73 Pd2 73.0(9) . . ?
C72 C73 H73 111.9 . . ?
C72 C73 C74 124.6(12) . . ?
C74 C73 Pd2 118.1(9) . . ?
C74 C73 H73 111.9 . . ?
N3 C45 C51 105.5(13) . . ?
N3 C45 C46 114.7(14) . . ?
N3 C45 C48 111.6(14) . . ?
C51 C45 C46 106.8(15) . . ?
C48 C45 C51 108.5(16) . . ?
C48 C45 C46 109.3(14) . . ?
N6 C119 C122 113.0(14) . . ?
N6 C119 C120 106.5(14) . . ?
N6 C119 C125 116.1(14) . . ?
C122 C119 C125 106.8(14) . . ?
C120 C119 C122 106.8(15) . . ?
C120 C119 C125 107.1(15) . . ?
Pd2 C72 H72 113.5 . . ?
C73 C72 Pd2 71.5(8) . . ?
C73 C72 H72 113.5 . . ?
C73 C72 C71 123.4(13) . . ?
C71 C72 Pd2 114.6(10) . . ?
C71 C72 H72 113.5 . . ?
C12 C11 P1 123.4(13) . . ?
C12 C11 C16 116.6(14) . . ?
C16 C11 P1 119.5(12) . . ?
C72 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
C72 C71 C70 115.6(11) . . ?
H71A C71 H71B 107.4 . . ?
C70 C71 H71A 108.4 . . ?
C70 C71 H71B 108.4 . . ?
Pd1 C69 H69 114.0 . . ?
C68 C69 Pd1 71.5(9) . . ?
C68 C69 H69 114.0 . . ?
C68 C69 C70 121.3(12) . . ?
C70 C69 Pd1 115.5(9) . . ?
C70 C69 H69 114.0 . . ?
Pd1 C68 H68 112.3 . . ?
C69 C68 Pd1 73.2(8) . . ?
C69 C68 H68 112.3 . . ?
C69 C68 C67 126.1(13) . . ?
C67 C68 Pd1 114.7(10) . . ?
C67 C68 H68 112.3 . . ?
H12A C127 H12B 107.0 . . ?
C123 C127 H12A 107.5 . . ?
C123 C127 H12B 107.5 . . ?
C123 C127 C126 119.1(17) . . ?
C126 C127 H12A 107.5 . . ?
C126 C127 H12B 107.5 . . ?
N5 C97 C103 111.6(12) . . ?
N5 C97 C98 116.1(12) . . ?
N5 C97 C100 104.9(11) . . ?
C103 C97 C98 108.0(12) . . ?
C103 C97 C100 105.0(12) . . ?
C100 C97 C98 110.7(12) . . ?
C108 C107 P5 122.1(12) . . ?
C112 C107 P5 121.1(11) . . ?
C112 C107 C108 116.6(14) . . ?
N4 C75 C78 114.4(11) . . ?
N4 C75 C76 109.7(12) . . ?
N4 C75 C81 106.4(11) . . ?
C76 C75 C78 110.2(13) . . ?
C76 C75 C81 109.1(13) . . ?
C81 C75 C78 106.8(13) . . ?
C118 C113 P5 120.3(11) . . ?
C114 C113 P5 122.0(12) . . ?
C114 C113 C118 116.7(13) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 P2 118.9(6) . . ?
C38 C33 P2 120.8(6) . . ?
C38 C33 C34 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C91 C96 H96 119.7 . . ?
C95 C96 C91 120.5(14) . . ?
C95 C96 H96 119.7 . . ?
C71 C70 H70A 109.3 . . ?
C71 C70 H70B 109.3 . . ?
C69 C70 C71 111.8(11) . . ?
C69 C70 H70A 109.3 . . ?
C69 C70 H70B 109.3 . . ?
H70A C70 H70B 107.9 . . ?
C140 C135 P6 122.0(14) . . ?
C136 C135 P6 118.9(15) . . ?
C136 C135 C140 118.5(17) . . ?
C18 C17 P1 118.4(11) . . ?
C22 C17 P1 125.1(12) . . ?
C22 C17 C18 116.4(14) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(16) . . ?
C13 C12 H12 119.2 . . ?
C91 C92 H92 120.6 . . ?
C93 C92 C91 118.9(15) . . ?
C93 C92 H92 120.6 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
C79 C78 C75 110.8(12) . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C96 C95 H95 120.2 . . ?
C96 C95 C94 119.6(16) . . ?
C94 C95 H95 120.2 . . ?
C85 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
C89 C90 C85 121.1(16) . . ?
N1 C1 C7 105.6(12) . . ?
N1 C1 C4 114.4(13) . . ?
N1 C1 C2 112.2(13) . . ?
C4 C1 C7 109.9(15) . . ?
C4 C1 C2 107.9(13) . . ?
C2 C1 C7 106.5(14) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(17) . . ?
C45 C51 H51A 109.7 . . ?
C45 C51 H51B 109.7 . . ?
C45 C51 C52 109.8(14) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(14) . . ?
C113 C118 H118 118.3 . . ?
C117 C118 C113 123.3(16) . . ?
C117 C118 H118 118.3 . . ?
C90 C85 P4 121.5(12) . . ?
C86 C85 P4 120.3(11) . . ?
C86 C85 C90 118.0(14) . . ?
C119 C122 H12C 109.0 . . ?
C119 C122 H12D 109.0 . . ?
H12C C122 H12D 107.8 . . ?
C123 C122 C119 112.9(16) . . ?
C123 C122 H12C 109.0 . . ?
C123 C122 H12D 109.0 . . ?
N2 C23 C24 114.2(11) . . ?
N2 C23 C29 108.9(12) . . ?
N2 C23 C26 109.4(11) . . ?
C29 C23 C24 107.5(13) . . ?
C29 C23 C26 109.6(13) . . ?
C26 C23 C24 107.3(13) . . ?
C97 C103 H10A 109.5 . . ?
C97 C103 H10B 109.5 . . ?
H10A C103 H10B 108.1 . . ?
C104 C103 C97 110.8(13) . . ?
C104 C103 H10A 109.5 . . ?
C104 C103 H10B 109.5 . . ?
C85 C86 H86 119.7 . . ?
C87 C86 C85 120.7(16) . . ?
C87 C86 H86 119.7 . . ?
C75 C76 H76A 109.9 . . ?
C75 C76 H76B 109.9 . . ?
C75 C76 C77 108.9(13) . . ?
H76A C76 H76B 108.3 . . ?
C77 C76 H76A 109.9 . . ?
C77 C76 H76B 109.9 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 C23 108.6(12) . . ?
C25 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
C73 C74 H74A 109.0 . . ?
C73 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
C67 C74 C73 112.9(12) . . ?
C67 C74 H74A 109.0 . . ?
C67 C74 H74B 109.0 . . ?
C23 C29 H29A 109.0 . . ?
C23 C29 H29B 109.0 . . ?
C23 C29 C30 112.9(13) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C45 112.0(15) . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(14) . . ?
C19 C18 H18 119.7 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.5(16) . . ?
C15 C16 H16 119.2 . . ?
C75 C81 H81A 109.2 . . ?
C75 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C82 C81 C75 112.0(13) . . ?
C82 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C90 C89 H89 120.8 . . ?
C90 C89 C88 118.5(16) . . ?
C88 C89 H89 120.8 . . ?
C97 C98 H98A 109.6 . . ?
C97 C98 H98B 109.6 . . ?
H98A C98 H98B 108.2 . . ?
C99 C98 C97 110.1(13) . . ?
C99 C98 H98A 109.6 . . ?
C99 C98 H98B 109.6 . . ?
C23 C26 H26A 109.7 . . ?
C23 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C23 109.6(12) . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 C8 110.8(13) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C107 C108 H108 120.3 . . ?
C109 C108 C107 119.3(15) . . ?
C109 C108 H108 120.3 . . ?
C135 C140 H140 121.3 . . ?
C139 C140 C135 117.4(18) . . ?
C139 C140 H140 121.3 . . ?
C76 C77 H77 109.2 . . ?
C76 C77 C83 108.4(13) . . ?
C80 C77 C76 110.2(13) . . ?
C80 C77 H77 109.2 . . ?
C80 C77 C83 110.5(14) . . ?
C83 C77 H77 109.2 . . ?
C103 C104 H104 108.8 . . ?
C103 C104 C106 109.5(13) . . ?
C105 C104 C103 110.6(13) . . ?
C105 C104 H104 108.8 . . ?
C105 C104 C106 110.4(14) . . ?
C106 C104 H104 108.8 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C44 120.0 . . ?
C44 C40 H40 120.0 . . ?
C40 C39 P2 123.6(6) . . ?
C43 C39 P2 116.4(5) . . ?
C43 C39 C40 120.0 . . ?
C39 C43 H43 120.0 . . ?
C39 C43 C42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C44 120.0 . . ?
C44 C41 H41 120.0 . . ?
C40 C44 H44 120.0 . . ?
C41 C44 C40 120.0 . . ?
C41 C44 H44 120.0 . . ?
C97 C100 H10C 109.4 . . ?
C97 C100 H10D 109.4 . . ?
C97 C100 C101 111.3(12) . . ?
H10C C100 H10D 108.0 . . ?
C101 C100 H10C 109.4 . . ?
C101 C100 H10D 109.4 . . ?
C113 C114 H114 120.7 . . ?
C113 C114 C115 118.6(15) . . ?
C115 C114 H114 120.7 . . ?
C1 C4 H4A 109.7 . . ?
C1 C4 H4B 109.7 . . ?
C1 C4 C5 109.7(14) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C78 C79 H79 110.9 . . ?
C80 C79 C78 107.9(13) . . ?
C80 C79 H79 110.9 . . ?
C84 C79 C78 109.8(13) . . ?
C84 C79 H79 110.9 . . ?
C84 C79 C80 106.5(14) . . ?
C17 C22 C21 121.5(15) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C66 C61 P3 124.6(15) . . ?
C62 C61 P3 113.7(14) . . ?
C62 C61 C66 121.5(18) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.7(14) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C104 C105 H10E 109.7 . . ?
C104 C105 H10F 109.7 . . ?
C104 C105 C101 109.7(13) . . ?
H10E C105 H10F 108.2 . . ?
C101 C105 H10E 109.7 . . ?
C101 C105 H10F 109.7 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.0(18) . . ?
C56 C55 P3 121.9(14) . . ?
C60 C55 P3 120.2(15) . . ?
C60 C55 C56 117.4(17) . . ?
C68 C67 H67A 108.3 . . ?
C68 C67 H67B 108.3 . . ?
C74 C67 C68 116.1(11) . . ?
C74 C67 H67A 108.3 . . ?
C74 C67 H67B 108.3 . . ?
H67A C67 H67B 107.4 . . ?
C29 C30 H30 110.3 . . ?
C29 C30 C31 107.8(13) . . ?
C31 C30 H30 110.3 . . ?
C32 C30 C29 108.9(13) . . ?
C32 C30 H30 110.3 . . ?
C32 C30 C31 109.2(14) . . ?
C107 C112 H112 118.7 . . ?
C111 C112 C107 122.7(14) . . ?
C111 C112 H112 118.7 . . ?
C95 C94 H94 119.7 . . ?
C93 C94 C95 120.5(16) . . ?
C93 C94 H94 119.7 . . ?
C100 C101 H101 109.8 . . ?
C105 C101 C100 107.8(13) . . ?
C105 C101 H101 109.8 . . ?
C105 C101 C102 110.8(14) . . ?
C102 C101 C100 108.8(13) . . ?
C102 C101 H101 109.8 . . ?
C101 C102 H10G 109.7 . . ?
C101 C102 H10H 109.7 . . ?
C101 C102 C99 110.0(13) . . ?
H10G C102 H10H 108.2 . . ?
C99 C102 H10G 109.7 . . ?
C99 C102 H10H 109.7 . . ?
C92 C93 H93 119.0 . . ?
C94 C93 C92 122.1(15) . . ?
C94 C93 H93 119.0 . . ?
C112 C111 H111 120.5 . . ?
C110 C111 C112 119.0(15) . . ?
C110 C111 H111 120.5 . . ?
C45 C48 H48A 109.4 . . ?
C45 C48 H48B 109.4 . . ?
C45 C48 C49 111.0(15) . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C89 C88 H88 120.1 . . ?
C89 C88 C87 119.8(16) . . ?
C87 C88 H88 120.1 . . ?
C77 C80 C79 112.0(14) . . ?
C77 C80 H80A 109.2 . . ?
C77 C80 H80B 109.2 . . ?
C79 C80 H80A 109.2 . . ?
C79 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
C120 C121 H121 111.6 . . ?
C124 C121 H121 111.6 . . ?
C124 C121 C120 108.3(16) . . ?
C124 C121 C128 108.9(16) . . ?
C128 C121 H121 111.6 . . ?
C128 C121 C120 104.7(15) . . ?
C132 C129 P6 115.0(14) . . ?
C134 C129 P6 128.9(16) . . ?
C134 C129 C132 116.1(17) . . ?
C48 C49 H49 108.9 . . ?
C53 C49 C48 108.0(15) . . ?
C53 C49 H49 108.9 . . ?
C53 C49 C50 112.3(16) . . ?
C50 C49 C48 110.0(16) . . ?
C50 C49 H49 108.9 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.4(16) . . ?
C20 C19 H19 118.8 . . ?
C81 C82 H82 110.5 . . ?
C81 C82 C84 107.4(13) . . ?
C84 C82 H82 110.5 . . ?
C83 C82 C81 109.7(13) . . ?
C83 C82 H82 110.5 . . ?
C83 C82 C84 108.1(14) . . ?
C79 C84 C82 113.0(14) . . ?
C79 C84 H84A 109.0 . . ?
C79 C84 H84B 109.0 . . ?
C82 C84 H84A 109.0 . . ?
C82 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C2 C3 H3 109.2 . . ?
C2 C3 C6 108.5(14) . . ?
C6 C3 H3 109.2 . . ?
C9 C3 C2 112.0(14) . . ?
C9 C3 H3 109.2 . . ?
C9 C3 C6 108.9(15) . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C27 C31 C30 109.4(13) . . ?
C27 C31 H31A 109.8 . . ?
C27 C31 H31B 109.8 . . ?
C56 C57 H57 118.9 . . ?
C56 C57 C58 122(2) . . ?
C58 C57 H57 118.9 . . ?
C49 C53 H53A 110.1 . . ?
C49 C53 H53B 110.1 . . ?
C49 C53 C52 108.2(17) . . ?
H53A C53 H53B 108.4 . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
C86 C87 C88 121.9(17) . . ?
C86 C87 H87 119.0 . . ?
C88 C87 H87 119.0 . . ?
C119 C120 C121 112.9(15) . . ?
C119 C120 H12E 109.0 . . ?
C119 C120 H12F 109.0 . . ?
C121 C120 H12E 109.0 . . ?
C121 C120 H12F 109.0 . . ?
H12E C120 H12F 107.8 . . ?
C24 C25 H25 108.2 . . ?
C24 C25 C32 108.2(14) . . ?
C24 C25 C28 111.2(13) . . ?
C32 C25 H25 108.2 . . ?
C32 C25 C28 112.6(14) . . ?
C28 C25 H25 108.2 . . ?
C51 C52 H52 110.2 . . ?
C53 C52 C51 109.6(15) . . ?
C53 C52 H52 110.2 . . ?
C54 C52 C51 107.1(16) . . ?
C54 C52 C53 109.4(16) . . ?
C54 C52 H52 110.2 . . ?
C98 C99 C102 110.7(13) . . ?
C98 C99 H99 109.3 . . ?
C98 C99 C106 110.7(13) . . ?
C102 C99 H99 109.3 . . ?
C106 C99 C102 107.5(13) . . ?
C106 C99 H99 109.3 . . ?
H10I C10 H10J 108.0 . . ?
C5 C10 H10I 109.3 . . ?
C5 C10 H10J 109.3 . . ?
C8 C10 H10I 109.3 . . ?
C8 C10 H10J 109.3 . . ?
C8 C10 C5 111.6(16) . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 108.1 . . ?
C123 C124 C121 110.8(16) . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
C127 C123 C122 108.9(16) . . ?
C127 C123 C124 109.2(17) . . ?
C127 C123 H123 110.3 . . ?
C122 C123 H123 110.3 . . ?
C124 C123 C122 107.8(16) . . ?
C124 C123 H123 110.3 . . ?
C46 C47 H47 111.4 . . ?
C54 C47 C46 110.1(15) . . ?
C54 C47 H47 111.4 . . ?
C54 C47 C50 105.4(16) . . ?
C50 C47 C46 106.8(15) . . ?
C50 C47 H47 111.4 . . ?
C118 C117 H117 121.2 . . ?
C116 C117 C118 117.6(16) . . ?
C116 C117 H117 121.2 . . ?
C77 C83 H83A 109.9 . . ?
C77 C83 H83B 109.9 . . ?
C82 C83 C77 109.0(14) . . ?
C82 C83 H83A 109.9 . . ?
C82 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
C127 C126 H126 111.4 . . ?
C127 C126 C125 106.7(16) . . ?
C127 C126 C128 106.0(16) . . ?
C125 C126 H126 111.4 . . ?
C128 C126 H126 111.4 . . ?
C128 C126 C125 109.7(16) . . ?
C64 C65 H65 119.0 . . ?
C64 C65 C66 122(2) . . ?
C66 C65 H65 119.0 . . ?
C119 C125 H12I 109.4 . . ?
C119 C125 H12J 109.4 . . ?
C126 C125 C119 111.2(15) . . ?
C126 C125 H12I 109.4 . . ?
C126 C125 H12J 109.4 . . ?
H12I C125 H12J 108.0 . . ?
C30 C32 C25 108.9(13) . . ?
C30 C32 H32A 109.9 . . ?
C30 C32 H32B 109.9 . . ?
C25 C32 H32A 109.9 . . ?
C25 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C4 C5 H5 109.5 . . ?
C10 C5 C4 107.5(14) . . ?
C10 C5 H5 109.5 . . ?
C6 C5 C4 109.1(14) . . ?
C6 C5 C10 111.5(15) . . ?
C6 C5 H5 109.5 . . ?
C133 C131 H131 117.8 . . ?
C133 C131 C130 124(2) . . ?
C130 C131 H131 117.8 . . ?
C111 C110 H110 120.3 . . ?
C109 C110 C111 119.5(15) . . ?
C109 C110 H110 120.3 . . ?
C26 C27 H27 108.3 . . ?
C31 C27 C26 111.6(14) . . ?
C31 C27 H27 108.3 . . ?
C31 C27 C28 112.6(14) . . ?
C28 C27 C26 107.5(13) . . ?
C28 C27 H27 108.3 . . ?
C7 C8 H8 109.4 . . ?
C10 C8 C7 111.5(16) . . ?
C10 C8 H8 109.4 . . ?
C10 C8 C9 111.4(15) . . ?
C9 C8 C7 105.6(15) . . ?
C9 C8 H8 109.4 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(16) . . ?
C14 C13 H13 119.6 . . ?
C65 C64 H64 118.5 . . ?
C65 C64 C63 123(2) . . ?
C63 C64 H64 118.5 . . ?
C129 C132 H132 119.0 . . ?
C130 C132 C129 122.1(19) . . ?
C130 C132 H132 119.0 . . ?
C108 C109 H109 118.5 . . ?
C110 C109 C108 122.9(15) . . ?
C110 C109 H109 118.5 . . ?
C25 C28 H28A 110.4 . . ?
C25 C28 H28B 110.4 . . ?
C27 C28 C25 106.5(14) . . ?
C27 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C3 C6 H6A 110.1 . . ?
C3 C6 H6B 110.1 . . ?
C5 C6 C3 107.9(14) . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C140 C139 H139 118.0 . . ?
C138 C139 C140 124(2) . . ?
C138 C139 H139 118.0 . . ?
C117 C116 H116 119.2 . . ?
C115 C116 C117 121.7(15) . . ?
C115 C116 H116 119.2 . . ?
C21 C20 H20 120.8 . . ?
C19 C20 C21 118.4(15) . . ?
C19 C20 H20 120.8 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.7(15) . . ?
C13 C14 H14 119.7 . . ?
C61 C66 C65 115.4(19) . . ?
C61 C66 H66 122.3 . . ?
C65 C66 H66 122.3 . . ?
C121 C128 H12K 109.3 . . ?
C121 C128 H12L 109.3 . . ?
C126 C128 C121 111.7(16) . . ?
C126 C128 H12K 109.3 . . ?
C126 C128 H12L 109.3 . . ?
H12K C128 H12L 107.9 . . ?
C52 C54 H54A 108.7 . . ?
C52 C54 H54B 108.7 . . ?
C47 C54 C52 114.1(16) . . ?
C47 C54 H54A 108.7 . . ?
C47 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C114 C115 H115 119.0 . . ?
C116 C115 C114 122.0(16) . . ?
C116 C115 H115 119.0 . . ?
C139 C138 H138 119.5 . . ?
C139 C138 C137 121(2) . . ?
C137 C138 H138 119.5 . . ?
C104 C106 C99 107.9(13) . . ?
C104 C106 H10K 110.1 . . ?
C104 C106 H10L 110.1 . . ?
C99 C106 H10K 110.1 . . ?
C99 C106 H10L 110.1 . . ?
H10K C106 H10L 108.4 . . ?
C129 C134 H134 120.0 . . ?
C129 C134 C133 119.9(19) . . ?
C133 C134 H134 120.0 . . ?
C3 C9 C8 108.1(15) . . ?
C3 C9 H9A 110.1 . . ?
C3 C9 H9B 110.1 . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C131 C133 C134 120(2) . . ?
C131 C133 H133 120.1 . . ?
C134 C133 H133 120.1 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(19) . . ?
C63 C62 H62 119.6 . . ?
C55 C60 H60 119.1 . . ?
C55 C60 C59 121.8(19) . . ?
C59 C60 H60 119.1 . . ?
C60 C59 H59 120.2 . . ?
C58 C59 C60 119.6(19) . . ?
C58 C59 H59 120.2 . . ?
C131 C130 H130 121.3 . . ?
C132 C130 C131 117(2) . . ?
C132 C130 H130 121.3 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C47 C50 C49 111.3(15) . . ?
C47 C50 H50A 109.4 . . ?
C47 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C135 C136 H136 121.8 . . ?
C135 C136 C137 116.4(19) . . ?
C137 C136 H136 121.8 . . ?
C64 C63 H63 121.4 . . ?
C62 C63 C64 117(2) . . ?
C62 C63 H63 121.4 . . ?
C57 C58 H58 120.7 . . ?
C59 C58 C57 118.6(18) . . ?
C59 C58 H58 120.7 . . ?
C138 C137 C136 123(2) . . ?
C138 C137 H137 118.7 . . ?
C136 C137 H137 118.7 . . ?
C2AA C1AA H1AA 119.8 . . ?
C0AA C1AA H1AA 119.8 . . ?
C0AA C1AA C2AA 120.3(19) . . ?
C2AA C3AA H3AA 116.8 . . ?
C6AA C3AA H3AA 116.8 . . ?
C6AA C3AA C2AA 126(2) . . ?
C1AA C2AA C3AA 115.9(18) . . ?
C1AA C2AA H2AA 122.1 . . ?
C3AA C2AA H2AA 122.1 . . ?
C1AA C0AA H0AA 119.1 . . ?
C1AA C0AA C7AA 122(2) . . ?
C7AA C0AA H0AA 119.1 . . ?
C3AA C6AA H6AA 122.0 . . ?
C3AA C6AA C7AA 115.9(19) . . ?
C7AA C6AA H6AA 122.0 . . ?
C0AA C7AA C6AA 119.5(19) . . ?
C0AA C7AA H7AA 120.2 . . ?
C6AA C7AA H7AA 120.2 . . ?

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 P1 N1 C1 175.6(14) . . . . ?
Yb1 P1 C11 C12 -147.8(11) . . . . ?
Yb1 P1 C11 C16 23.6(14) . . . . ?
Yb1 P1 C17 C18 49.1(15) . . . . ?
Yb1 P1 C17 C22 -133.9(11) . . . . ?
Yb1 P2 N2 C23 167.7(14) . . . . ?
Yb1 P2 C39 C40 -150.8(5) . . . . ?
Yb1 P2 C39 C43 27.9(7) . . . . ?
Yb1 P3 N3 C45 -161.7(14) . . . . ?
Yb1 P3 C61 C66 172.6(14) . . . . ?
Yb1 P3 C61 C62 -1.9(19) . . . . ?
Yb1 P3 C55 C56 -51.9(19) . . . . ?
Yb1 P3 C55 C60 119.8(14) . . . . ?
Yb1 N2 C23 C24 -158.7(10) . . . . ?
Yb1 N2 C23 C29 -38.6(17) . . . . ?
Yb1 N2 C23 C26 81.1(15) . . . . ?
Yb1 N1 C1 C7 -10.3(18) . . . . ?
Yb1 N1 C1 C4 -131.2(12) . . . . ?
Yb1 N1 C1 C2 105.3(13) . . . . ?
Yb1 N3 C45 C51 64.6(19) . . . . ?
Yb1 N3 C45 C46 -178.1(11) . . . . ?
Yb1 N3 C45 C48 -53(2) . . . . ?
Yb2 P5 N5 C97 175.0(13) . . . . ?
Yb2 P5 C107 C108 -135.3(10) . . . . ?
Yb2 P5 C107 C112 49.2(16) . . . . ?
Yb2 P5 C113 C118 23.1(14) . . . . ?
Yb2 P5 C113 C114 -145.5(11) . . . . ?
Yb2 P4 N4 C75 168.9(14) . . . . ?
Yb2 P4 C91 C96 29.5(14) . . . . ?
Yb2 P4 C91 C92 -147.8(10) . . . . ?
Yb2 P4 C85 C90 -146.0(9) . . . . ?
Yb2 P4 C85 C86 29.6(13) . . . . ?
Yb2 P6 N6 C119 -160.9(14) . . . . ?
Yb2 P6 C135 C140 -42.5(19) . . . . ?
Yb2 P6 C135 C136 128.2(13) . . . . ?
Yb2 P6 C129 C132 -13.0(18) . . . . ?
Yb2 P6 C129 C134 169.2(15) . . . . ?
Yb2 N5 C97 C103 107.5(12) . . . . ?
Yb2 N5 C97 C98 -128.2(11) . . . . ?
Yb2 N5 C97 C100 -5.7(16) . . . . ?
Yb2 N6 C119 C122 -55(2) . . . . ?
Yb2 N6 C119 C120 61.8(19) . . . . ?
Yb2 N6 C119 C125 -179.0(11) . . . . ?
Yb2 N4 C75 C78 -154.4(10) . . . . ?
Yb2 N4 C75 C76 81.1(16) . . . . ?
Yb2 N4 C75 C81 -36.7(17) . . . . ?
Pd2 P5 N5 Yb2 -18.6(4) . . . . ?
Pd2 P5 N5 C97 156.4(10) . . . . ?
Pd2 P5 C107 C108 158.8(11) . . . . ?
Pd2 P5 C107 C112 -16.6(13) . . . . ?
Pd2 P5 C113 C118 94.6(12) . . . . ?
Pd2 P5 C113 C114 -74.0(14) . . . . ?
Pd2 P4 N4 Yb2 5.8(5) . . . . ?
Pd2 P4 N4 C75 174.7(11) . . . . ?
Pd2 P4 C91 C96 -45.9(12) . . . . ?
Pd2 P4 C91 C92 136.8(11) . . . . ?
Pd2 P4 C85 C90 -80.8(11) . . . . ?
Pd2 P4 C85 C86 94.8(11) . . . . ?
Pd2 C73 C72 C71 107.8(14) . . . . ?
Pd2 C73 C74 C67 -172.8(9) . . . . ?
Pd2 C72 C71 C70 135.0(10) . . . . ?
Pd1 P1 N1 Yb1 -17.7(4) . . . . ?
Pd1 P1 N1 C1 157.9(12) . . . . ?
Pd1 P1 C11 C12 -77.4(13) . . . . ?
Pd1 P1 C11 C16 94.1(12) . . . . ?
Pd1 P1 C17 C18 -18.1(13) . . . . ?
Pd1 P1 C17 C22 158.9(12) . . . . ?
Pd1 P2 N2 Yb1 4.7(5) . . . . ?
Pd1 P2 N2 C23 172.5(10) . . . . ?
Pd1 P2 C39 C40 134.5(5) . . . . ?
Pd1 P2 C39 C43 -46.8(6) . . . . ?
Pd1 C69 C68 C67 108.6(14) . . . . ?
Pd1 C69 C70 C71 -171.9(8) . . . . ?
Pd1 C68 C67 C74 136.0(10) . . . . ?
P5 N5 C97 C103 -65.9(15) . . . . ?
P5 N5 C97 C98 58.4(17) . . . . ?
P5 N5 C97 C100 -179.1(9) . . . . ?
P5 C107 C108 C109 -177.8(12) . . . . ?
P5 C107 C112 C111 177.4(12) . . . . ?
P5 C113 C118 C117 -172.5(12) . . . . ?
P5 C113 C114 C115 170.4(12) . . . . ?
P1 N1 C1 C7 175.4(11) . . . . ?
P1 N1 C1 C4 54.4(19) . . . . ?
P1 N1 C1 C2 -69.0(17) . . . . ?
P1 C11 C12 C13 170.3(12) . . . . ?
P1 C11 C16 C15 -170.4(12) . . . . ?
P1 C17 C18 C19 175.9(12) . . . . ?
P1 C17 C22 C21 -176.3(12) . . . . ?
P2 N2 C23 C24 37.8(18) . . . . ?
P2 N2 C23 C29 157.9(10) . . . . ?
P2 N2 C23 C26 -82.4(15) . . . . ?
P2 C33 C38 C37 -173.7(7) . . . . ?
P2 C39 C43 C42 -178.7(7) . . . . ?
P4 N4 C75 C78 40.6(18) . . . . ?
P4 N4 C75 C76 -83.9(15) . . . . ?
P4 N4 C75 C81 158.3(10) . . . . ?
P4 C91 C96 C95 -178.2(11) . . . . ?
P4 C91 C92 C93 177.8(11) . . . . ?
P4 C85 C86 C87 -173.4(11) . . . . ?
P6 N6 C119 C122 96.1(16) . . . . ?
P6 N6 C119 C120 -146.9(12) . . . . ?
P6 N6 C119 C125 -28(2) . . . . ?
P6 C135 C140 C139 169.0(14) . . . . ?
P6 C135 C136 C137 -168.8(14) . . . . ?
P6 C129 C132 C130 178.3(15) . . . . ?
P6 C129 C134 C133 -178.6(15) . . . . ?
P3 N3 C45 C51 -142.8(12) . . . . ?
P3 N3 C45 C46 -26(2) . . . . ?
P3 N3 C45 C48 99.5(16) . . . . ?
P3 C61 C66 C65 -177.7(14) . . . . ?
P3 C61 C62 C63 177.3(16) . . . . ?
P3 C55 C60 C59 -172.8(15) . . . . ?
N5 P5 C107 C108 -82.8(13) . . . . ?
N5 P5 C107 C112 101.7(13) . . . . ?
N5 P5 C113 C118 -29.5(14) . . . . ?
N5 P5 C113 C114 162.0(12) . . . . ?
N5 C97 C103 C104 -172.3(11) . . . . ?
N5 C97 C98 C99 175.1(12) . . . . ?
N5 C97 C100 C101 178.7(12) . . . . ?
N2 P2 C39 C40 -97.4(7) . . . . ?
N2 P2 C39 C43 81.3(7) . . . . ?
N2 C23 C24 C25 -178.8(12) . . . . ?
N2 C23 C29 C30 178.0(12) . . . . ?
N2 C23 C26 C27 -174.6(12) . . . . ?
N1 P1 C11 C12 158.9(12) . . . . ?
N1 P1 C11 C16 -29.7(14) . . . . ?
N1 P1 C17 C18 101.4(12) . . . . ?
N1 P1 C17 C22 -81.5(14) . . . . ?
N1 C1 C7 C8 -178.3(14) . . . . ?
N1 C1 C4 C5 175.9(12) . . . . ?
N1 C1 C2 C3 -172.6(12) . . . . ?
N6 P6 C135 C140 17.3(18) . . . . ?
N6 P6 C135 C136 -172.0(14) . . . . ?
N6 P6 C129 C132 -74.0(16) . . . . ?
N6 P6 C129 C134 108.2(18) . . . . ?
N6 C119 C122 C123 175.8(14) . . . . ?
N6 C119 C120 C121 -175.3(14) . . . . ?
N6 C119 C125 C126 -176.3(15) . . . . ?
N3 P3 C61 C66 110.8(17) . . . . ?
N3 P3 C61 C62 -63.7(17) . . . . ?
N3 P3 C55 C56 8.8(18) . . . . ?
N3 P3 C55 C60 -179.6(14) . . . . ?
N3 C45 C51 C52 -175.7(14) . . . . ?
N3 C45 C46 C47 -174.8(14) . . . . ?
N3 C45 C48 C49 176.4(14) . . . . ?
N4 P4 C91 C96 82.6(12) . . . . ?
N4 P4 C91 C92 -94.7(13) . . . . ?
N4 P4 C85 C90 160.6(10) . . . . ?
N4 P4 C85 C86 -23.8(13) . . . . ?
N4 C75 C78 C79 177.0(12) . . . . ?
N4 C75 C76 C77 -175.6(12) . . . . ?
N4 C75 C81 C82 176.1(12) . . . . ?
C91 P4 N4 Yb2 -125.3(6) . . . . ?
C91 P4 N4 C75 43.6(14) . . . . ?
C91 P4 C85 C90 41.2(12) . . . . ?
C91 P4 C85 C86 -143.2(11) . . . . ?
C91 C96 C95 C94 1(2) . . . . ?
C91 C92 C93 C94 -1(2) . . . . ?
C73 C72 C71 C70 51.7(19) . . . . ?
C73 C74 C67 C68 31.0(17) . . . . ?
C45 C51 C52 C53 56(2) . . . . ?
C45 C51 C52 C54 -62(2) . . . . ?
C45 C46 C47 C54 54(2) . . . . ?
C45 C46 C47 C50 -60(2) . . . . ?
C45 C48 C49 C53 -66(2) . . . . ?
C45 C48 C49 C50 57(2) . . . . ?
C119 C122 C123 C127 55(2) . . . . ?
C119 C122 C123 C124 -64(2) . . . . ?
C72 C73 C74 C67 -84.8(17) . . . . ?
C72 C71 C70 C69 32.1(16) . . . . ?
C11 P1 N1 Yb1 110.0(7) . . . . ?
C11 P1 N1 C1 -74.3(14) . . . . ?
C11 P1 C17 C18 -140.1(12) . . . . ?
C11 P1 C17 C22 37.0(15) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C69 C68 C67 C74 49(2) . . . . ?
C68 C69 C70 C71 -88.9(16) . . . . ?
C127 C126 C125 C119 -55(2) . . . . ?
C127 C126 C128 C121 53.0(19) . . . . ?
C97 C103 C104 C105 60.9(17) . . . . ?
C97 C103 C104 C106 -61.0(16) . . . . ?
C97 C98 C99 C102 -58.4(17) . . . . ?
C97 C98 C99 C106 60.8(17) . . . . ?
C97 C100 C101 C105 -62.7(17) . . . . ?
C97 C100 C101 C102 57.5(17) . . . . ?
C107 P5 N5 Yb2 -135.5(6) . . . . ?
C107 P5 N5 C97 39.5(13) . . . . ?
C107 P5 C113 C118 -150.7(12) . . . . ?
C107 P5 C113 C114 40.7(14) . . . . ?
C107 C108 C109 C110 1(2) . . . . ?
C107 C112 C111 C110 0(2) . . . . ?
C75 C78 C79 C80 57.1(17) . . . . ?
C75 C78 C79 C84 -58.6(18) . . . . ?
C75 C76 C77 C80 -58.9(18) . . . . ?
C75 C76 C77 C83 62.1(17) . . . . ?
C75 C81 C82 C84 59.1(17) . . . . ?
C75 C81 C82 C83 -58.1(18) . . . . ?
C113 P5 N5 Yb2 110.2(7) . . . . ?
C113 P5 N5 C97 -74.8(13) . . . . ?
C113 P5 C107 C108 36.4(14) . . . . ?
C113 P5 C107 C112 -139.1(12) . . . . ?
C113 C118 C117 C116 4(2) . . . . ?
C113 C114 C115 C116 0(2) . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C34 C33 P2 173.8(7) . . . . ?
C35 C34 C33 C38 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C33 P2 N2 Yb1 118.2(5) . . . . ?
C33 P2 N2 C23 -74.0(12) . . . . ?
C33 P2 C39 C40 20.6(7) . . . . ?
C33 P2 C39 C43 -160.7(5) . . . . ?
C33 C38 C37 C36 0.0 . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C96 C91 C92 C93 1(2) . . . . ?
C96 C95 C94 C93 -2(2) . . . . ?
C70 C69 C68 Pd1 -109.2(12) . . . . ?
C70 C69 C68 C67 -1(2) . . . . ?
C135 P6 N6 Yb2 -125.6(6) . . . . ?
C135 P6 N6 C119 73.5(14) . . . . ?
C135 P6 C129 C132 166.8(15) . . . . ?
C135 P6 C129 C134 -11(2) . . . . ?
C135 C140 C139 C138 2(3) . . . . ?
C135 C136 C137 C138 -3(3) . . . . ?
C17 P1 N1 Yb1 -136.8(6) . . . . ?
C17 P1 N1 C1 38.8(14) . . . . ?
C17 P1 C11 C12 38.9(14) . . . . ?
C17 P1 C11 C16 -149.6(12) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C12 C11 C16 C15 2(2) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
C92 C91 C96 C95 -1(2) . . . . ?
C78 C75 C76 C77 57.6(16) . . . . ?
C78 C75 C81 C82 -61.2(16) . . . . ?
C78 C79 C80 C77 -59.3(17) . . . . ?
C78 C79 C84 C82 57.3(18) . . . . ?
C95 C94 C93 C92 1(3) . . . . ?
C90 C85 C86 C87 2(2) . . . . ?
C90 C89 C88 C87 1(2) . . . . ?
C1 C7 C8 C10 56(2) . . . . ?
C1 C7 C8 C9 -64.8(19) . . . . ?
C1 C4 C5 C10 -59.3(19) . . . . ?
C1 C4 C5 C6 61.8(18) . . . . ?
C1 C2 C3 C6 -61.3(18) . . . . ?
C1 C2 C3 C9 59(2) . . . . ?
C51 C45 C46 C47 -58.3(19) . . . . ?
C51 C45 C48 C49 60.5(19) . . . . ?
C51 C52 C54 C47 59(2) . . . . ?
C118 C113 C114 C115 1(2) . . . . ?
C118 C117 C116 C115 -2(2) . . . . ?
C85 P4 N4 Yb2 118.4(6) . . . . ?
C85 P4 N4 C75 -72.7(13) . . . . ?
C85 P4 C91 C96 -158.3(11) . . . . ?
C85 P4 C91 C92 24.4(14) . . . . ?
C85 C90 C89 C88 0(2) . . . . ?
C85 C86 C87 C88 -1(2) . . . . ?
C122 C119 C120 C121 -54.4(19) . . . . ?
C122 C119 C125 C126 57(2) . . . . ?
C23 C24 C25 C32 -63.7(16) . . . . ?
C23 C24 C25 C28 60.5(17) . . . . ?
C23 C29 C30 C31 -59.7(17) . . . . ?
C23 C29 C30 C32 58.7(18) . . . . ?
C23 C26 C27 C31 57.7(18) . . . . ?
C23 C26 C27 C28 -66.3(17) . . . . ?
C103 C97 C98 C99 -58.7(16) . . . . ?
C103 C97 C100 C101 60.9(16) . . . . ?
C103 C104 C105 C101 -60.5(17) . . . . ?
C103 C104 C106 C99 59.6(16) . . . . ?
C76 C75 C78 C79 -58.8(17) . . . . ?
C76 C75 C81 C82 57.9(17) . . . . ?
C76 C77 C80 C79 60.5(18) . . . . ?
C76 C77 C83 C82 -62.0(17) . . . . ?
C24 C23 C29 C30 -57.9(16) . . . . ?
C24 C23 C26 C27 61.0(16) . . . . ?
C24 C25 C32 C30 64.0(17) . . . . ?
C24 C25 C28 C27 -64.2(17) . . . . ?
C74 C73 C72 Pd2 -112.8(13) . . . . ?
C74 C73 C72 C71 -5(2) . . . . ?
C29 C23 C24 C25 60.3(16) . . . . ?
C29 C23 C26 C27 -55.3(16) . . . . ?
C29 C30 C31 C27 58.7(17) . . . . ?
C29 C30 C32 C25 -59.3(17) . . . . ?
C46 C45 C51 C52 61.8(19) . . . . ?
C46 C45 C48 C49 -56(2) . . . . ?
C46 C47 C54 C52 -56(2) . . . . ?
C46 C47 C50 C49 60(2) . . . . ?
C18 C17 C22 C21 1(2) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C16 C11 C12 C13 -1(2) . . . . ?
C16 C15 C14 C13 -1(2) . . . . ?
C81 C75 C78 C79 59.6(16) . . . . ?
C81 C75 C76 C77 -59.4(16) . . . . ?
C81 C82 C84 C79 -56.9(17) . . . . ?
C81 C82 C83 C77 59.4(17) . . . . ?
C89 C90 C85 P4 173.9(11) . . . . ?
C89 C90 C85 C86 -2(2) . . . . ?
C89 C88 C87 C86 0(2) . . . . ?
C98 C97 C103 C104 59.0(16) . . . . ?
C98 C97 C100 C101 -55.4(17) . . . . ?
C98 C99 C106 C104 -60.5(17) . . . . ?
C26 C23 C24 C25 -57.5(16) . . . . ?
C26 C23 C29 C30 58.4(17) . . . . ?
C26 C27 C28 C25 64.8(16) . . . . ?
C7 C1 C4 C5 57.3(17) . . . . ?
C7 C1 C2 C3 -57.5(18) . . . . ?
C7 C8 C9 C3 61.1(18) . . . . ?
C108 C107 C112 C111 2(2) . . . . ?
C140 C135 C136 C137 2(3) . . . . ?
C140 C139 C138 C137 -3(3) . . . . ?
C104 C105 C101 C100 60.1(17) . . . . ?
C104 C105 C101 C102 -58.8(17) . . . . ?
C40 C39 C43 C42 0.0 . . . . ?
C39 P2 N2 Yb1 -124.7(5) . . . . ?
C39 P2 N2 C23 43.0(13) . . . . ?
C39 C40 C44 C41 0.0 . . . . ?
C39 C43 C42 C41 0.0 . . . . ?
C43 C42 C41 C44 0.0 . . . . ?
C42 C41 C44 C40 0.0 . . . . ?
C44 C40 C39 P2 178.6(7) . . . . ?
C44 C40 C39 C43 0.0 . . . . ?
C100 C97 C103 C104 -59.1(15) . . . . ?
C100 C97 C98 C99 55.7(17) . . . . ?
C100 C101 C102 C99 -59.4(17) . . . . ?
C114 C113 C118 C117 -3(2) . . . . ?
C4 C1 C7 C8 -54.5(19) . . . . ?
C4 C1 C2 C3 60.4(18) . . . . ?
C4 C5 C6 C3 -61.3(18) . . . . ?
C22 C17 C18 C19 -1(2) . . . . ?
C22 C21 C20 C19 0(2) . . . . ?
C61 P3 N3 Yb1 120.7(8) . . . . ?
C61 P3 N3 C45 -41.0(15) . . . . ?
C61 P3 C55 C56 131.3(16) . . . . ?
C61 P3 C55 C60 -57.1(17) . . . . ?
C61 C62 C63 C64 0(3) . . . . ?
C2 C1 C7 C8 62.2(18) . . . . ?
C2 C1 C4 C5 -58.4(17) . . . . ?
C2 C3 C6 C5 61.6(17) . . . . ?
C2 C3 C9 C8 -60(2) . . . . ?
C105 C104 C106 C99 -62.4(16) . . . . ?
C105 C101 C102 C99 58.8(16) . . . . ?
C56 C55 C60 C59 -1(3) . . . . ?
C56 C57 C58 C59 7(3) . . . . ?
C55 P3 N3 Yb1 -122.8(7) . . . . ?
C55 P3 N3 C45 75.5(15) . . . . ?
C55 P3 C61 C66 -11(2) . . . . ?
C55 P3 C61 C62 175.0(15) . . . . ?
C55 C56 C57 C58 -4(3) . . . . ?
C55 C60 C59 C58 4(3) . . . . ?
C30 C31 C27 C26 -59.9(17) . . . . ?
C30 C31 C27 C28 61.1(17) . . . . ?
C112 C107 C108 C109 -2(2) . . . . ?
C112 C111 C110 C109 0(2) . . . . ?
C101 C102 C99 C98 61.6(17) . . . . ?
C101 C102 C99 C106 -59.5(16) . . . . ?
C102 C99 C106 C104 60.5(15) . . . . ?
C111 C110 C109 C108 0(2) . . . . ?
C48 C45 C51 C52 -55.9(19) . . . . ?
C48 C45 C46 C47 59(2) . . . . ?
C48 C49 C53 C52 63.7(19) . . . . ?
C48 C49 C50 C47 -59(2) . . . . ?
C80 C77 C83 C82 58.8(16) . . . . ?
C80 C79 C84 C82 -59.2(16) . . . . ?
C121 C124 C123 C127 -56(2) . . . . ?
C121 C124 C123 C122 62.3(19) . . . . ?
C129 P6 N6 Yb2 119.4(8) . . . . ?
C129 P6 N6 C119 -41.4(15) . . . . ?
C129 P6 C135 C140 137.7(16) . . . . ?
C129 P6 C135 C136 -51.6(17) . . . . ?
C129 C132 C130 C131 5(3) . . . . ?
C129 C134 C133 C131 -5(3) . . . . ?
C49 C53 C52 C51 -60.9(19) . . . . ?
C49 C53 C52 C54 56.3(19) . . . . ?
C84 C79 C80 C77 58.5(16) . . . . ?
C84 C82 C83 C77 -57.4(16) . . . . ?
C31 C30 C32 C25 58.1(16) . . . . ?
C31 C27 C28 C25 -58.5(16) . . . . ?
C57 C56 C55 P3 172.3(15) . . . . ?
C57 C56 C55 C60 0(3) . . . . ?
C53 C49 C50 C47 61(2) . . . . ?
C53 C52 C54 C47 -60(2) . . . . ?
C120 C119 C122 C123 59.0(19) . . . . ?
C120 C119 C125 C126 -57.4(19) . . . . ?
C120 C121 C124 C123 -58.1(19) . . . . ?
C120 C121 C128 C126 60.1(19) . . . . ?
C10 C5 C6 C3 57.4(18) . . . . ?
C10 C8 C9 C3 -60.0(19) . . . . ?
C124 C121 C120 C119 55(2) . . . . ?
C124 C121 C128 C126 -55(2) . . . . ?
C123 C127 C126 C125 58(2) . . . . ?
C123 C127 C126 C128 -58(2) . . . . ?
C117 C116 C115 C114 0(3) . . . . ?
C83 C77 C80 C79 -59.3(17) . . . . ?
C83 C82 C84 C79 61.4(17) . . . . ?
C126 C127 C123 C122 -57(2) . . . . ?
C126 C127 C123 C124 60(2) . . . . ?
C65 C64 C63 C62 -2(3) . . . . ?
C125 C119 C122 C123 -55(2) . . . . ?
C125 C119 C120 C121 59.8(19) . . . . ?
C125 C126 C128 C121 -62(2) . . . . ?
C32 C30 C31 C27 -59.5(16) . . . . ?
C32 C25 C28 C27 57.5(16) . . . . ?
C5 C10 C8 C7 -60.3(19) . . . . ?
C5 C10 C8 C9 57.4(19) . . . . ?
C8 C10 C5 C4 61.5(19) . . . . ?
C8 C10 C5 C6 -58.1(19) . . . . ?
C64 C65 C66 C61 2(3) . . . . ?
C132 C129 C134 C133 4(3) . . . . ?
C28 C25 C32 C30 -59.3(17) . . . . ?
C6 C3 C9 C8 59.9(17) . . . . ?
C139 C138 C137 C136 3(3) . . . . ?
C20 C21 C22 C17 0(2) . . . . ?
C14 C15 C16 C11 -1(2) . . . . ?
C66 C61 C62 C63 3(3) . . . . ?
C66 C65 C64 C63 1(3) . . . . ?
C128 C121 C120 C119 -61(2) . . . . ?
C128 C121 C124 C123 55.1(19) . . . . ?
C128 C126 C125 C119 59(2) . . . . ?
C54 C47 C50 C49 -56.9(19) . . . . ?
C106 C104 C105 C101 60.9(16) . . . . ?
C134 C129 C132 C130 -4(3) . . . . ?
C9 C3 C6 C5 -60.5(17) . . . . ?
C133 C131 C130 C132 -7(3) . . . . ?
C62 C61 C66 C65 -4(3) . . . . ?
C60 C59 C58 C57 -7(3) . . . . ?
C130 C131 C133 C134 7(3) . . . . ?
C50 C49 C53 C52 -57.7(19) . . . . ?
C50 C47 C54 C52 59.1(19) . . . . ?
C136 C135 C140 C139 -2(3) . . . . ?
C1AA C0AA C7AA C6AA -5(3) . . . . ?
C3AA C6AA C7AA C0AA 6(3) . . . . ?
C2AA C1AA C0AA C7AA 1(3) . . . . ?
C2AA C3AA C6AA C7AA -3(3) . . . . ?
C0AA C1AA C2AA C3AA 2(3) . . . . ?
C6AA C3AA C2AA C1AA -1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.116 0.118 0.545 39.0 1.7 ?
2 -0.004 0.143 0.919 20.4 0.0 ?
3 -0.500 0.000 0.000 1108.1 166.5 ?
4 0.151 0.435 0.435 69.0 4.2 ?
5 -0.151 0.565 0.565 69.0 0.0 ?
6 0.004 0.857 0.081 20.4 0.0 ?
7 -0.116 0.882 0.455 39.0 1.9 ?
8 0.303 0.955 0.596 13.3 0.0 ?
9 0.697 0.045 0.404 13.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT973_1_a                 
;
PROBLEM: Check Calcd Positive Resid. Density on       Yb2       4.13 eA-3
                 Check Calcd Positive Resid. Density on       Yb1       3.90 eA-3
                 Check Calcd Positive Resid. Density on       Pd1       3.45 eA-3
                 Check Calcd Positive Resid. Density on       Pd2       3.18 eA-3
RESPONSE: Yb and Pd are heavy atoms and this alert is often found for
 molecules of this type.
;
_vrf_PLAT097_1_a                 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       8.69 eA-3
RESPONSE: High residual density is caused by truncation effects of heavy
 metal atoms (Yb/Pd), which is derived from the low-intensity diffraction
 at high angle.
;
_vrf_PLAT342_1_a                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02546 Ang.
RESPONSE: Many heavy atoms (Yb/Pd) present.
;
_vrf_PLAT910_1_a                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         38 Note
RESPONSE: These low angle reflections are probably missing due to the
 beam stop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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 2162019'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2020-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H75 Gd N3 P3, C6 H6'
_chemical_formula_sum            'C72 H81 Gd N3 P3'
_chemical_formula_weight         1238.55
_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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.570(3)
_cell_length_b                   38.373(8)
_cell_length_c                   13.783(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.79(3)
_cell_angle_gamma                90
_cell_volume                     7111(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9553
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.224
_cell_measurement_theta_min      2.906
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1078 before and 0.0540 after correction. The Ratio of minimum to maximum transmission is 0.5846. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            182238
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.901
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12879
_reflns_number_total             16291
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         16291
_refine_ls_number_restraints     1674
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.075
_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)+(0.0542P)²+13.7177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C33 \\sim C17 \\sim C22 \\sim C39 \\sim C1 \\sim C21 \\sim C11 \\sim C34 \\sim
C20 \\sim C18 \\sim C55 \\sim C19 \\sim C45 \\sim C38 \\sim C56 \\sim C23 \\sim
C60 \\sim C61 \\sim C66 \\sim C40 \\sim C16 \\sim C44 \\sim C52 \\sim C12 \\sim
C26 \\sim C37 \\sim C46 \\sim C36 \\sim C57 \\sim C62 \\sim C47 \\sim C35 \\sim
C49 \\sim C27 \\sim C54 \\sim C15 \\sim C53 \\sim C63 \\sim C29 \\sim C48 \\sim
C42 \\sim C43 \\sim C59 \\sim C14 \\sim C41 \\sim C4 \\sim C65 \\sim C24 \\sim
C64 \\sim C51 \\sim C28 \\sim C25 \\sim C50 \\sim C32 \\sim C30 \\sim C58 \\sim
C13 \\sim C31 \\sim C5 \\sim C7 \\sim C6 \\sim C3 \\sim C2 \\sim C9 \\sim C8
\\sim C10 \\sim C67 \\sim C72 \\sim C71 \\sim C70 \\sim C69 \\sim C68: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C47(H47), C49(H49), C27(H27), C53(H53), C25(H25), C30(H30), C5(H5), C3(H3),
 C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C26(H26A,H26B), C46(H46A,H46B), C54(H54A,H54B), C29(H29A,
 H29B), C48(H48A,H48B), C4(H4A,H4B), C24(H24A,H24B), C51(H51A,H51B), C28(H28A,
 H28B), C50(H50A,H50B), C32(H32A,H32B), C31(H31A,H31B), C7(H7A,H7B), C6(H6A,
 H6B), C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C34(H34), C20(H20), C18(H18), C19(H19), C38(H38),
 C56(H56), C60(H60), C66(H66), C40(H40), C16(H16), C44(H44), C12(H12), C37(H37),
  C36(H36), C57(H57), C62(H62), C35(H35), C15(H15), C63(H63), C42(H42),
 C43(H43), C59(H59), C14(H14), C41(H41), C65(H65), C64(H64), C58(H58), C13(H13),
  C67(H67), C72(H72), C71(H71), C70(H70), C69(H69), C68(H68)
3.d Fitted hexagon refined as free rotating group:
 C67(C72,C71,C70,C69,C68)
;
_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
Gd1 Gd 0.25262(2) 0.13368(2) 0.16742(2) 0.03656(6) Uani 1 1 d . . . . .
P1 P 0.11046(7) 0.13900(3) 0.00088(7) 0.0408(2) Uani 1 1 d . . . . .
P2 P 0.17441(8) 0.16962(3) 0.31918(7) 0.0414(2) Uani 1 1 d . . . . .
P3 P 0.41578(8) 0.17319(3) 0.12518(9) 0.0471(2) Uani 1 1 d . . . . .
N1 N 0.1708(2) 0.10324(8) 0.0386(2) 0.0411(7) Uani 1 1 d . . . . .
N2 N 0.1895(2) 0.12706(9) 0.3123(2) 0.0426(7) Uani 1 1 d . . . . .
N3 N 0.4229(2) 0.13411(9) 0.1756(3) 0.0443(7) Uani 1 1 d . . . . .
C33 C 0.2452(3) 0.18864(12) 0.4292(3) 0.0490(8) Uani 1 1 d . U . . .
C17 C 0.1289(3) 0.15039(12) -0.1248(3) 0.0478(8) Uani 1 1 d . U . . .
C22 C 0.2225(3) 0.16237(13) -0.1382(3) 0.0550(10) Uani 1 1 d . U . . .
H22 H 0.270390 0.165962 -0.084147 0.066 Uiso 1 1 calc R . . . .
C39 C 0.0449(3) 0.18185(12) 0.3299(3) 0.0519(9) Uani 1 1 d . U . . .
C1 C 0.1847(4) 0.07025(12) -0.0147(4) 0.0592(10) Uani 1 1 d . U . . .
C21 C 0.2453(4) 0.16906(14) -0.2315(3) 0.0604(11) Uani 1 1 d . U . . .
H21 H 0.308912 0.176504 -0.239557 0.073 Uiso 1 1 calc R . . . .
C11 C -0.0243(3) 0.13499(13) -0.0057(3) 0.0508(9) Uani 1 1 d . U . . .
C34 C 0.3241(3) 0.17052(13) 0.4804(3) 0.0560(10) Uani 1 1 d . U . . .
H34 H 0.336602 0.147697 0.462934 0.067 Uiso 1 1 calc R . . . .
C20 C 0.1755(4) 0.16485(14) -0.3115(3) 0.0634(11) Uani 1 1 d . U . . .
H20 H 0.191082 0.169661 -0.373813 0.076 Uiso 1 1 calc R . . . .
C18 C 0.0585(4) 0.14618(14) -0.2072(3) 0.0599(10) Uani 1 1 d . U . . .
H18 H -0.005101 0.138407 -0.200135 0.072 Uiso 1 1 calc R . . . .
C55 C 0.4684(3) 0.17607(15) 0.0098(3) 0.0596(10) Uani 1 1 d . U . . .
C19 C 0.0824(4) 0.15348(15) -0.2995(3) 0.0660(12) Uani 1 1 d . U . . .
H19 H 0.034548 0.150622 -0.353961 0.079 Uiso 1 1 calc R . . . .
C45 C 0.5085(3) 0.11508(12) 0.2295(3) 0.0511(9) Uani 1 1 d . U . . .
C38 C 0.2305(4) 0.22338(13) 0.4545(4) 0.0599(10) Uani 1 1 d . U . . .
H38 H 0.179770 0.236330 0.419430 0.072 Uiso 1 1 calc R . . . .
C56 C 0.4951(4) 0.14671(18) -0.0379(4) 0.0730(12) Uani 1 1 d . U . . .
H56 H 0.491504 0.124835 -0.009545 0.088 Uiso 1 1 calc R . . . .
C23 C 0.1466(3) 0.09806(12) 0.3637(3) 0.0533(9) Uani 1 1 d . U . . .
C60 C 0.4703(4) 0.20796(17) -0.0377(4) 0.0770(13) Uani 1 1 d . U . . .
H60 H 0.449769 0.227817 -0.007321 0.092 Uiso 1 1 calc R . . . .
C61 C 0.4865(3) 0.20581(12) 0.2014(4) 0.0533(9) Uani 1 1 d . U . . .
C66 C 0.4501(4) 0.21541(13) 0.2869(4) 0.0644(11) Uani 1 1 d . U . . .
H66 H 0.391782 0.205241 0.301828 0.077 Uiso 1 1 calc R . . . .
C40 C -0.0207(4) 0.18276(14) 0.2447(4) 0.0661(11) Uani 1 1 d . U . . .
H40 H 0.002112 0.179350 0.184737 0.079 Uiso 1 1 calc R . . . .
C16 C -0.0864(4) 0.16230(16) -0.0419(4) 0.0676(11) Uani 1 1 d . U . . .
H16 H -0.059539 0.181874 -0.068291 0.081 Uiso 1 1 calc R . . . .
C44 C 0.0098(4) 0.18827(14) 0.4179(4) 0.0616(10) Uani 1 1 d . U . . .
H44 H 0.053576 0.188226 0.475993 0.074 Uiso 1 1 calc R . . . .
C52 C 0.6107(3) 0.12724(14) 0.2082(4) 0.0633(10) Uani 1 1 d . U . . .
H52A H 0.619640 0.151637 0.225536 0.076 Uiso 1 1 calc R . . . .
H52B H 0.614588 0.124911 0.138728 0.076 Uiso 1 1 calc R . . . .
C12 C -0.0667(4) 0.10654(16) 0.0350(4) 0.0703(12) Uani 1 1 d . U . . .
H12 H -0.026993 0.088141 0.060972 0.084 Uiso 1 1 calc R . . . .
C26 C 0.1372(4) 0.10512(14) 0.4711(4) 0.0663(10) Uani 1 1 d . U . . .
H26A H 0.094785 0.125208 0.475910 0.080 Uiso 1 1 calc R . . . .
H26B H 0.202309 0.110320 0.506529 0.080 Uiso 1 1 calc R . . . .
C37 C 0.2915(4) 0.23846(15) 0.5319(4) 0.0697(12) Uani 1 1 d . U . . .
H37 H 0.280187 0.261362 0.549493 0.084 Uiso 1 1 calc R . . . .
C46 C 0.5056(4) 0.11907(15) 0.3409(4) 0.0678(11) Uani 1 1 d . U . . .
H46A H 0.441416 0.111424 0.356463 0.081 Uiso 1 1 calc R . . . .
H46B H 0.513880 0.143415 0.359092 0.081 Uiso 1 1 calc R . . . .
C36 C 0.3679(4) 0.22023(16) 0.5826(4) 0.0713(13) Uani 1 1 d . U . . .
H36 H 0.408767 0.230761 0.633892 0.086 Uiso 1 1 calc R . . . .
C57 C 0.5281(4) 0.1502(2) -0.1309(4) 0.0854(14) Uani 1 1 d . U . . .
H57 H 0.547366 0.130798 -0.164097 0.102 Uiso 1 1 calc R . . . .
C62 C 0.5743(4) 0.22160(13) 0.1822(4) 0.0638(11) Uani 1 1 d . U . . .
H62 H 0.601095 0.215531 0.125934 0.077 Uiso 1 1 calc R . . . .
C47 C 0.5895(4) 0.09711(16) 0.4004(4) 0.0739(12) Uani 1 1 d . U . . .
H47 H 0.587043 0.099812 0.470733 0.089 Uiso 1 1 calc R . . . .
C35 C 0.3846(4) 0.18613(16) 0.5577(4) 0.0682(12) Uani 1 1 d . U . . .
H35 H 0.436316 0.173593 0.592623 0.082 Uiso 1 1 calc R . . . .
C49 C 0.5810(4) 0.05418(16) 0.2636(5) 0.0755(12) Uani 1 1 d . U . . .
H49 H 0.572787 0.029491 0.246182 0.091 Uiso 1 1 calc R . . . .
C27 C 0.0925(5) 0.07289(15) 0.5180(4) 0.0787(12) Uani 1 1 d . U . . .
H27 H 0.086289 0.077897 0.586618 0.094 Uiso 1 1 calc R . . . .
C54 C 0.6874(4) 0.11015(16) 0.3751(4) 0.0758(12) Uani 1 1 d . U . . .
H54A H 0.741209 0.097557 0.413343 0.091 Uiso 1 1 calc R . . . .
H54B H 0.694634 0.134657 0.391780 0.091 Uiso 1 1 calc R . . . .
C15 C -0.1877(4) 0.16041(18) -0.0388(4) 0.0792(14) Uani 1 1 d . U . . .
H15 H -0.228231 0.178823 -0.063241 0.095 Uiso 1 1 calc R . . . .
C53 C 0.6943(4) 0.10540(15) 0.2672(4) 0.0694(11) Uani 1 1 d . U . . .
H53 H 0.759341 0.113315 0.252630 0.083 Uiso 1 1 calc R . . . .
C63 C 0.6224(4) 0.24613(14) 0.2454(4) 0.0692(12) Uani 1 1 d . U . . .
H63 H 0.680536 0.256584 0.230989 0.083 Uiso 1 1 calc R . . . .
C29 C 0.0427(4) 0.08874(15) 0.3112(4) 0.0735(11) Uani 1 1 d . U . . .
H29A H -0.001767 0.108339 0.315005 0.088 Uiso 1 1 calc R . . . .
H29B H 0.046670 0.084223 0.242580 0.088 Uiso 1 1 calc R . . . .
C48 C 0.4977(4) 0.07661(14) 0.2040(4) 0.0696(11) Uani 1 1 d . U . . .
H48A H 0.500664 0.073578 0.134550 0.084 Uiso 1 1 calc R . . . .
H48B H 0.433232 0.068484 0.217341 0.084 Uiso 1 1 calc R . . . .
C42 C -0.1558(4) 0.19463(16) 0.3341(5) 0.0812(14) Uani 1 1 d . U . . .
H42 H -0.223287 0.198521 0.335391 0.097 Uiso 1 1 calc R . . . .
C43 C -0.0915(4) 0.19483(16) 0.4196(5) 0.0759(13) Uani 1 1 d . U . . .
H43 H -0.114983 0.199321 0.478650 0.091 Uiso 1 1 calc R . . . .
C59 C 0.5014(5) 0.2111(2) -0.1283(4) 0.0875(15) Uani 1 1 d . U . . .
H59 H 0.501533 0.232746 -0.158816 0.105 Uiso 1 1 calc R . . . .
C14 C -0.2286(4) 0.13257(19) -0.0013(5) 0.0859(15) Uani 1 1 d . U . . .
H14 H -0.297002 0.131475 -0.001156 0.103 Uiso 1 1 calc R . . . .
C41 C -0.1221(4) 0.18884(16) 0.2481(5) 0.0776(14) Uani 1 1 d . U . . .
H41 H -0.166466 0.188858 0.190446 0.093 Uiso 1 1 calc R . . . .
C4 C 0.2838(5) 0.07132(15) -0.0543(5) 0.0819(12) Uani 1 1 d . U . . .
H4A H 0.336308 0.076819 -0.001531 0.098 Uiso 1 1 calc R . . . .
H4B H 0.282253 0.089570 -0.103221 0.098 Uiso 1 1 calc R . . . .
C65 C 0.4983(4) 0.23964(15) 0.3501(4) 0.0743(13) Uani 1 1 d . U . . .
H65 H 0.472574 0.245621 0.407086 0.089 Uiso 1 1 calc R . . . .
C24 C 0.2121(4) 0.06626(14) 0.3587(4) 0.0699(11) Uani 1 1 d . U . . .
H24A H 0.278183 0.071200 0.392275 0.084 Uiso 1 1 calc R . . . .
H24B H 0.217981 0.061152 0.290806 0.084 Uiso 1 1 calc R . . . .
C64 C 0.5844(4) 0.25497(14) 0.3290(4) 0.0730(13) Uani 1 1 d . U . . .
H64 H 0.616911 0.271375 0.371541 0.088 Uiso 1 1 calc R . . . .
C51 C 0.6788(4) 0.06783(15) 0.2384(5) 0.0757(12) Uani 1 1 d . U . . .
H51A H 0.732740 0.053978 0.271912 0.091 Uiso 1 1 calc R . . . .
H51B H 0.679987 0.065485 0.168512 0.091 Uiso 1 1 calc R . . . .
C28 C 0.1599(5) 0.04254(16) 0.5127(4) 0.0831(13) Uani 1 1 d . U . . .
H28A H 0.133807 0.022486 0.543648 0.100 Uiso 1 1 calc R . . . .
H28B H 0.225080 0.047872 0.547692 0.100 Uiso 1 1 calc R . . . .
C25 C 0.1692(5) 0.03400(15) 0.4062(4) 0.0784(12) Uani 1 1 d . U . . .
H25 H 0.213364 0.013947 0.403114 0.094 Uiso 1 1 calc R . . . .
C50 C 0.5728(5) 0.05965(16) 0.3711(5) 0.0822(13) Uani 1 1 d . U . . .
H50A H 0.507315 0.052464 0.383987 0.099 Uiso 1 1 calc R . . . .
H50B H 0.621606 0.045197 0.410278 0.099 Uiso 1 1 calc R . . . .
C32 C -0.0095(5) 0.06514(17) 0.4624(5) 0.0875(13) Uani 1 1 d . U . . .
H32A H -0.039106 0.045585 0.492385 0.105 Uiso 1 1 calc R . . . .
H32B H -0.052514 0.085212 0.464873 0.105 Uiso 1 1 calc R . . . .
C30 C 0.0004(5) 0.05661(17) 0.3569(5) 0.0853(13) Uani 1 1 d . U . . .
H30 H -0.065409 0.051196 0.321461 0.102 Uiso 1 1 calc R . . . .
C58 C 0.5311(4) 0.1830(2) -0.1709(4) 0.0850(15) Uani 1 1 d . U . . .
H58 H 0.555059 0.185447 -0.230621 0.102 Uiso 1 1 calc R . . . .
C13 C -0.1689(4) 0.10569(19) 0.0369(5) 0.0862(15) Uani 1 1 d . U . . .
H13 H -0.197184 0.086630 0.064337 0.103 Uiso 1 1 calc R . . . .
C31 C 0.0681(5) 0.02609(16) 0.3513(5) 0.0857(13) Uani 1 1 d . U . . .
H31A H 0.073925 0.021068 0.283347 0.103 Uiso 1 1 calc R . . . .
H31B H 0.040446 0.005716 0.379393 0.103 Uiso 1 1 calc R . . . .
C5 C 0.3070(6) 0.03581(17) -0.1010(5) 0.0929(14) Uani 1 1 d . U . . .
H5 H 0.372291 0.036984 -0.123817 0.111 Uiso 1 1 calc R . . . .
C7 C 0.1875(6) 0.04023(15) 0.0572(5) 0.0918(14) Uani 1 1 d . U . . .
H7A H 0.124515 0.038954 0.082982 0.110 Uiso 1 1 calc R . . . .
H7B H 0.239481 0.044316 0.111520 0.110 Uiso 1 1 calc R . . . .
C6 C 0.2289(5) 0.03040(18) -0.1859(5) 0.0938(14) Uani 1 1 d . U . . .
H6A H 0.229304 0.049783 -0.231018 0.113 Uiso 1 1 calc R . . . .
H6B H 0.243115 0.009291 -0.220165 0.113 Uiso 1 1 calc R . . . .
C3 C 0.1297(6) 0.02754(16) -0.1541(5) 0.0930(14) Uani 1 1 d . U . . .
H3 H 0.079048 0.023164 -0.210510 0.112 Uiso 1 1 calc R . . . .
C2 C 0.1055(5) 0.06254(16) -0.1006(5) 0.0847(12) Uani 1 1 d . U . . .
H2A H 0.101781 0.081722 -0.146741 0.102 Uiso 1 1 calc R . . . .
H2B H 0.041371 0.060420 -0.077456 0.102 Uiso 1 1 calc R . . . .
C9 C 0.3075(6) 0.00787(18) -0.0272(5) 0.1011(15) Uani 1 1 d . U . . .
H9A H 0.356861 0.013135 0.028639 0.121 Uiso 1 1 calc R . . . .
H9B H 0.325682 -0.014040 -0.055073 0.121 Uiso 1 1 calc R . . . .
C8 C 0.2076(6) 0.00442(17) 0.0059(5) 0.0970(14) Uani 1 1 d . U . . .
H8 H 0.207421 -0.014906 0.052380 0.116 Uiso 1 1 calc R . . . .
C10 C 0.1273(6) -0.00052(18) -0.0790(5) 0.1005(15) Uani 1 1 d . U . . .
H10A H 0.063016 -0.000383 -0.055585 0.121 Uiso 1 1 calc R . . . .
H10B H 0.135604 -0.023015 -0.108964 0.121 Uiso 1 1 calc R . . . .
C67 C 0.2375(4) 0.26285(12) 0.1693(4) 0.127(2) Uani 1 1 d . U . . .
H67 H 0.246700 0.240040 0.191493 0.153 Uiso 1 1 calc R . . . .
C72 C 0.1682(4) 0.27010(13) 0.0879(4) 0.128(2) Uani 1 1 d G U . . .
H72 H 0.131157 0.252138 0.055677 0.154 Uiso 1 1 calc R . . . .
C71 C 0.1544(4) 0.30418(15) 0.0547(3) 0.119(2) Uani 1 1 d G U . . .
H71 H 0.108107 0.309033 0.000297 0.143 Uiso 1 1 calc R . . . .
C70 C 0.2098(4) 0.33102(12) 0.1029(4) 0.117(2) Uani 1 1 d G U . . .
H70 H 0.200599 0.353832 0.080732 0.141 Uiso 1 1 calc R . . . .
C69 C 0.2791(4) 0.32378(13) 0.1843(4) 0.129(2) Uani 1 1 d G U . . .
H69 H 0.316142 0.341735 0.216548 0.155 Uiso 1 1 calc R . . . .
C68 C 0.2929(4) 0.28969(15) 0.2175(3) 0.1257(19) Uani 1 1 d G U . . .
H68 H 0.339193 0.284840 0.271929 0.151 Uiso 1 1 calc R . . . .


_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
Gd1 P1 2.7985(14) . ?
Gd1 P2 2.8292(12) . ?
Gd1 P3 2.8088(11) . ?
Gd1 N1 2.284(3) . ?
Gd1 N2 2.291(3) . ?
Gd1 N3 2.298(3) . ?
P1 N1 1.645(3) . ?
P1 C17 1.836(4) . ?
P1 C11 1.825(4) . ?
P2 N2 1.650(3) . ?
P2 C33 1.834(4) . ?
P2 C39 1.844(4) . ?
P3 N3 1.650(4) . ?
P3 C55 1.833(5) . ?
P3 C61 1.821(5) . ?
N1 C1 1.488(5) . ?
N2 C23 1.480(5) . ?
N3 C45 1.483(5) . ?
C33 C34 1.387(6) . ?
C33 C38 1.399(6) . ?
C17 C22 1.386(6) . ?
C17 C18 1.391(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.387(6) . ?
C39 C40 1.376(6) . ?
C39 C44 1.383(6) . ?
C1 C4 1.520(7) . ?
C1 C7 1.516(8) . ?
C1 C2 1.515(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.362(7) . ?
C11 C16 1.394(7) . ?
C11 C12 1.387(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.369(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(6) . ?
C55 C56 1.377(8) . ?
C55 C60 1.390(7) . ?
C19 H19 0.9300 . ?
C45 C52 1.528(6) . ?
C45 C46 1.549(7) . ?
C45 C48 1.520(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.385(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.421(8) . ?
C23 C26 1.528(6) . ?
C23 C29 1.537(7) . ?
C23 C24 1.517(7) . ?
C60 H60 0.9300 . ?
C60 C59 1.376(8) . ?
C61 C66 1.388(7) . ?
C61 C62 1.394(6) . ?
C66 H66 0.9300 . ?
C66 C65 1.378(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.403(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.384(7) . ?
C44 H44 0.9300 . ?
C44 C43 1.402(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.549(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.556(7) . ?
C37 H37 0.9300 . ?
C37 C36 1.362(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.557(7) . ?
C36 H36 0.9300 . ?
C36 C35 1.379(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.377(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.384(7) . ?
C47 H47 0.9800 . ?
C47 C54 1.504(8) . ?
C47 C50 1.502(8) . ?
C35 H35 0.9300 . ?
C49 H49 0.9800 . ?
C49 C48 1.563(7) . ?
C49 C51 1.510(8) . ?
C49 C50 1.514(8) . ?
C27 H27 0.9800 . ?
C27 C28 1.489(8) . ?
C27 C32 1.518(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.514(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.339(9) . ?
C53 H53 0.9800 . ?
C53 C51 1.502(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.367(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.532(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C42 H42 0.9300 . ?
C42 C43 1.368(8) . ?
C42 C41 1.345(8) . ?
C43 H43 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.317(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.371(9) . ?
C41 H41 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.557(8) . ?
C65 H65 0.9300 . ?
C65 C64 1.375(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.550(7) . ?
C64 H64 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C25 1.525(8) . ?
C25 H25 0.9800 . ?
C25 C31 1.505(8) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C30 1.513(9) . ?
C30 H30 0.9800 . ?
C30 C31 1.497(9) . ?
C58 H58 0.9300 . ?
C13 H13 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C5 H5 0.9800 . ?
C5 C6 1.483(9) . ?
C5 C9 1.478(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.586(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C3 1.475(9) . ?
C3 H3 0.9800 . ?
C3 C2 1.588(8) . ?
C3 C10 1.497(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.495(10) . ?
C8 H8 0.9800 . ?
C8 C10 1.499(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C67 H67 0.9300 . ?
C67 C72 1.3900 . ?
C67 C68 1.3900 . ?
C72 H72 0.9300 . ?
C72 C71 1.3900 . ?
C71 H71 0.9300 . ?
C71 C70 1.3900 . ?
C70 H70 0.9300 . ?
C70 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C68 1.3900 . ?
C68 H68 0.9300 . ?

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
P1 Gd1 P2 106.56(3) . . ?
P1 Gd1 P3 105.41(4) . . ?
P3 Gd1 P2 105.98(4) . . ?
N1 Gd1 P1 36.01(8) . . ?
N1 Gd1 P2 129.24(8) . . ?
N1 Gd1 P3 115.38(9) . . ?
N1 Gd1 N2 114.89(12) . . ?
N1 Gd1 N3 114.93(12) . . ?
N2 Gd1 P1 115.16(9) . . ?
N2 Gd1 P2 35.69(9) . . ?
N2 Gd1 P3 129.72(9) . . ?
N2 Gd1 N3 116.76(12) . . ?
N3 Gd1 P1 128.06(9) . . ?
N3 Gd1 P2 115.82(9) . . ?
N3 Gd1 P3 35.98(9) . . ?
N1 P1 Gd1 54.70(11) . . ?
N1 P1 C17 111.76(19) . . ?
N1 P1 C11 113.4(2) . . ?
C17 P1 Gd1 128.61(14) . . ?
C11 P1 Gd1 127.54(14) . . ?
C11 P1 C17 103.7(2) . . ?
N2 P2 Gd1 54.08(11) . . ?
N2 P2 C33 112.7(2) . . ?
N2 P2 C39 112.53(19) . . ?
C33 P2 Gd1 126.76(14) . . ?
C33 P2 C39 103.3(2) . . ?
C39 P2 Gd1 129.83(15) . . ?
N3 P3 Gd1 54.88(11) . . ?
N3 P3 C55 114.4(2) . . ?
N3 P3 C61 112.7(2) . . ?
C55 P3 Gd1 128.56(16) . . ?
C61 P3 Gd1 128.30(16) . . ?
C61 P3 C55 102.8(2) . . ?
P1 N1 Gd1 89.29(14) . . ?
C1 N1 Gd1 137.6(3) . . ?
C1 N1 P1 130.1(3) . . ?
P2 N2 Gd1 90.24(14) . . ?
C23 N2 Gd1 135.9(3) . . ?
C23 N2 P2 131.1(3) . . ?
P3 N3 Gd1 89.13(14) . . ?
C45 N3 Gd1 137.3(3) . . ?
C45 N3 P3 130.9(3) . . ?
C34 C33 P2 120.2(3) . . ?
C34 C33 C38 118.5(4) . . ?
C38 C33 P2 120.6(4) . . ?
C22 C17 P1 116.7(3) . . ?
C22 C17 C18 118.1(4) . . ?
C18 C17 P1 125.1(3) . . ?
C17 C22 H22 119.7 . . ?
C17 C22 C21 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C40 C39 P2 116.8(4) . . ?
C40 C39 C44 119.0(4) . . ?
C44 C39 P2 124.1(4) . . ?
N1 C1 C4 109.4(4) . . ?
N1 C1 C7 108.5(4) . . ?
N1 C1 C2 115.3(4) . . ?
C7 C1 C4 108.1(5) . . ?
C7 C1 C2 108.3(5) . . ?
C2 C1 C4 107.0(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.7(5) . . ?
C20 C21 H21 119.6 . . ?
C16 C11 P1 120.5(4) . . ?
C12 C11 P1 120.9(4) . . ?
C12 C11 C16 118.2(4) . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C21 C20 H20 120.3 . . ?
C21 C20 C19 119.5(4) . . ?
C19 C20 H20 120.3 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C56 C55 P3 121.6(4) . . ?
C56 C55 C60 118.2(5) . . ?
C60 C55 P3 119.7(4) . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
N3 C45 C52 115.0(4) . . ?
N3 C45 C46 108.9(4) . . ?
N3 C45 C48 108.5(4) . . ?
C52 C45 C46 107.8(4) . . ?
C48 C45 C52 108.3(4) . . ?
C48 C45 C46 108.1(4) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.3(6) . . ?
C57 C56 H56 120.4 . . ?
N2 C23 C26 114.9(4) . . ?
N2 C23 C29 110.2(4) . . ?
N2 C23 C24 108.2(4) . . ?
C26 C23 C29 107.8(4) . . ?
C24 C23 C26 108.2(4) . . ?
C24 C23 C29 107.3(4) . . ?
C55 C60 H60 118.9 . . ?
C59 C60 C55 122.2(6) . . ?
C59 C60 H60 118.9 . . ?
C66 C61 P3 116.9(3) . . ?
C66 C61 C62 117.2(5) . . ?
C62 C61 P3 125.9(4) . . ?
C61 C66 H66 119.2 . . ?
C65 C66 C61 121.6(5) . . ?
C65 C66 H66 119.2 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(5) . . ?
C41 C40 H40 120.0 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.3(5) . . ?
C15 C16 H16 119.9 . . ?
C39 C44 H44 119.9 . . ?
C39 C44 C43 120.1(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C52 H52A 109.5 . . ?
C45 C52 H52B 109.5 . . ?
C45 C52 C53 110.7(4) . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C23 C26 H26A 109.6 . . ?
C23 C26 H26B 109.6 . . ?
C23 C26 C27 110.5(4) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C38 C37 H37 119.5 . . ?
C36 C37 C38 120.9(5) . . ?
C36 C37 H37 119.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 C47 110.7(4) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 119.9(5) . . ?
C35 C36 H36 120.0 . . ?
C56 C57 H57 120.7 . . ?
C58 C57 C56 118.5(7) . . ?
C58 C57 H57 120.7 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.3(5) . . ?
C63 C62 H62 119.4 . . ?
C46 C47 H47 110.1 . . ?
C54 C47 C46 107.7(5) . . ?
C54 C47 H47 110.1 . . ?
C50 C47 C46 107.7(5) . . ?
C50 C47 H47 110.1 . . ?
C50 C47 C54 111.2(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C48 C49 H49 110.7 . . ?
C51 C49 H49 110.7 . . ?
C51 C49 C48 106.4(5) . . ?
C50 C49 H49 110.7 . . ?
C50 C49 C48 107.1(5) . . ?
C50 C49 C51 111.1(5) . . ?
C26 C27 H27 109.5 . . ?
C28 C27 C26 108.9(5) . . ?
C28 C27 H27 109.5 . . ?
C28 C27 C32 110.2(5) . . ?
C32 C27 C26 109.1(5) . . ?
C32 C27 H27 109.5 . . ?
C47 C54 H54A 109.4 . . ?
C47 C54 H54B 109.4 . . ?
C47 C54 C53 111.2(5) . . ?
H54A C54 H54B 108.0 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.3(6) . . ?
C14 C15 H15 119.4 . . ?
C52 C53 H53 109.9 . . ?
C54 C53 C52 108.2(4) . . ?
C54 C53 H53 109.9 . . ?
C51 C53 C52 108.3(4) . . ?
C51 C53 C54 110.5(5) . . ?
C51 C53 H53 109.9 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.9(5) . . ?
C64 C63 H63 120.0 . . ?
C23 C29 H29A 109.3 . . ?
C23 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C23 111.4(5) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C45 C48 C49 111.9(4) . . ?
C45 C48 H48A 109.2 . . ?
C45 C48 H48B 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.9(5) . . ?
C42 C43 H43 120.1 . . ?
C60 C59 H59 120.6 . . ?
C58 C59 C60 118.8(7) . . ?
C58 C59 H59 120.6 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 H41 119.7 . . ?
C1 C4 H4A 109.4 . . ?
C1 C4 H4B 109.4 . . ?
C1 C4 C5 111.3(5) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 119.9(6) . . ?
C64 C65 H65 120.0 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C25 111.5(4) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C63 C64 C65 120.1(5) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C49 C51 H51A 109.3 . . ?
C49 C51 H51B 109.3 . . ?
C53 C51 C49 111.6(5) . . ?
C53 C51 H51A 109.3 . . ?
C53 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C25 110.3(5) . . ?
H28A C28 H28B 108.1 . . ?
C25 C28 H28A 109.6 . . ?
C25 C28 H28B 109.6 . . ?
C24 C25 H25 110.0 . . ?
C28 C25 C24 108.6(5) . . ?
C28 C25 H25 110.0 . . ?
C31 C25 C24 108.5(5) . . ?
C31 C25 C28 109.8(5) . . ?
C31 C25 H25 110.0 . . ?
C47 C50 C49 111.6(5) . . ?
C47 C50 H50A 109.3 . . ?
C47 C50 H50B 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C27 C32 H32A 109.8 . . ?
C27 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C30 C32 C27 109.5(5) . . ?
C30 C32 H32A 109.8 . . ?
C30 C32 H32B 109.8 . . ?
C29 C30 H30 109.4 . . ?
C32 C30 C29 108.0(5) . . ?
C32 C30 H30 109.4 . . ?
C31 C30 C29 110.0(5) . . ?
C31 C30 C32 110.7(6) . . ?
C31 C30 H30 109.4 . . ?
C57 C58 H58 118.5 . . ?
C59 C58 C57 122.9(6) . . ?
C59 C58 H58 118.5 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(6) . . ?
C14 C13 H13 119.6 . . ?
C25 C31 H31A 109.7 . . ?
C25 C31 H31B 109.7 . . ?
C30 C31 C25 109.9(5) . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C4 C5 H5 109.5 . . ?
C6 C5 C4 106.6(6) . . ?
C6 C5 H5 109.5 . . ?
C9 C5 C4 109.4(6) . . ?
C9 C5 H5 109.5 . . ?
C9 C5 C6 112.2(6) . . ?
C1 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 . . ?
C1 C7 C8 111.0(5) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C3 C6 C5 111.1(6) . . ?
C3 C6 H6A 109.4 . . ?
C3 C6 H6B 109.4 . . ?
C6 C3 H3 110.3 . . ?
C6 C3 C2 109.2(5) . . ?
C6 C3 C10 111.4(6) . . ?
C2 C3 H3 110.3 . . ?
C10 C3 H3 110.3 . . ?
C10 C3 C2 105.2(6) . . ?
C1 C2 C3 111.0(5) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 C8 110.8(6) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C7 C8 H8 110.4 . . ?
C9 C8 C7 106.1(6) . . ?
C9 C8 H8 110.4 . . ?
C9 C8 C10 111.5(6) . . ?
C10 C8 C7 107.9(6) . . ?
C10 C8 H8 110.4 . . ?
C3 C10 H10A 109.3 . . ?
C3 C10 H10B 109.3 . . ?
C8 C10 C3 111.5(6) . . ?
C8 C10 H10A 109.3 . . ?
C8 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C72 C67 H67 120.0 . . ?
C72 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C72 H72 120.0 . . ?
C67 C72 C71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 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
Gd1 P1 N1 C1 -162.7(4) . . . . ?
Gd1 P1 C17 C22 -9.3(5) . . . . ?
Gd1 P1 C17 C18 167.1(4) . . . . ?
Gd1 P1 C11 C16 121.3(4) . . . . ?
Gd1 P1 C11 C12 -51.4(5) . . . . ?
Gd1 P2 N2 C23 -163.0(4) . . . . ?
Gd1 P2 C33 C34 -42.5(4) . . . . ?
Gd1 P2 C33 C38 128.0(3) . . . . ?
Gd1 P2 C39 C40 -20.0(5) . . . . ?
Gd1 P2 C39 C44 156.6(4) . . . . ?
Gd1 P3 N3 C45 -163.8(4) . . . . ?
Gd1 P3 C55 C56 -52.7(5) . . . . ?
Gd1 P3 C55 C60 119.0(4) . . . . ?
Gd1 P3 C61 C66 -7.5(5) . . . . ?
Gd1 P3 C61 C62 171.6(4) . . . . ?
Gd1 N1 C1 C4 -57.7(6) . . . . ?
Gd1 N1 C1 C7 60.0(6) . . . . ?
Gd1 N1 C1 C2 -178.4(4) . . . . ?
Gd1 N2 C23 C26 166.2(3) . . . . ?
Gd1 N2 C23 C29 -71.8(5) . . . . ?
Gd1 N2 C23 C24 45.3(5) . . . . ?
Gd1 N3 C45 C52 -178.1(3) . . . . ?
Gd1 N3 C45 C46 -57.0(5) . . . . ?
Gd1 N3 C45 C48 60.5(5) . . . . ?
P1 N1 C1 C4 96.1(5) . . . . ?
P1 N1 C1 C7 -146.2(4) . . . . ?
P1 N1 C1 C2 -24.5(6) . . . . ?
P1 C17 C22 C21 175.1(4) . . . . ?
P1 C17 C18 C19 -175.7(4) . . . . ?
P1 C11 C16 C15 -174.3(4) . . . . ?
P1 C11 C12 C13 174.1(4) . . . . ?
P2 N2 C23 C26 -38.6(6) . . . . ?
P2 N2 C23 C29 83.4(5) . . . . ?
P2 N2 C23 C24 -159.6(4) . . . . ?
P2 C33 C34 C35 173.3(4) . . . . ?
P2 C33 C38 C37 -173.3(4) . . . . ?
P2 C39 C40 C41 174.4(4) . . . . ?
P2 C39 C44 C43 -175.2(4) . . . . ?
P3 N3 C45 C52 -22.4(6) . . . . ?
P3 N3 C45 C46 98.7(4) . . . . ?
P3 N3 C45 C48 -143.9(4) . . . . ?
P3 C55 C56 C57 175.0(4) . . . . ?
P3 C55 C60 C59 -174.6(4) . . . . ?
P3 C61 C66 C65 179.5(4) . . . . ?
P3 C61 C62 C63 -179.8(4) . . . . ?
N1 P1 C17 C22 -70.8(4) . . . . ?
N1 P1 C17 C18 105.7(4) . . . . ?
N1 P1 C11 C16 -176.1(4) . . . . ?
N1 P1 C11 C12 11.2(5) . . . . ?
N1 C1 C4 C5 173.9(5) . . . . ?
N1 C1 C7 C8 -177.2(5) . . . . ?
N1 C1 C2 C3 178.0(5) . . . . ?
N2 P2 C33 C34 18.7(4) . . . . ?
N2 P2 C33 C38 -170.7(3) . . . . ?
N2 P2 C39 C40 -81.2(4) . . . . ?
N2 P2 C39 C44 95.4(4) . . . . ?
N2 C23 C26 C27 -179.4(4) . . . . ?
N2 C23 C29 C30 174.7(5) . . . . ?
N2 C23 C24 C25 -176.9(4) . . . . ?
N3 P3 C55 C56 10.7(5) . . . . ?
N3 P3 C55 C60 -177.5(4) . . . . ?
N3 P3 C61 C66 -69.8(4) . . . . ?
N3 P3 C61 C62 109.2(4) . . . . ?
N3 C45 C52 C53 -179.4(4) . . . . ?
N3 C45 C46 C47 175.6(4) . . . . ?
N3 C45 C48 C49 -175.8(4) . . . . ?
C33 P2 N2 Gd1 -119.84(16) . . . . ?
C33 P2 N2 C23 77.2(4) . . . . ?
C33 P2 C39 C40 156.9(4) . . . . ?
C33 P2 C39 C44 -26.5(5) . . . . ?
C33 C34 C35 C36 -1.5(7) . . . . ?
C33 C38 C37 C36 1.8(8) . . . . ?
C17 P1 N1 Gd1 122.72(17) . . . . ?
C17 P1 N1 C1 -40.0(4) . . . . ?
C17 P1 C11 C16 -54.7(4) . . . . ?
C17 P1 C11 C12 132.6(4) . . . . ?
C17 C22 C21 C20 1.7(8) . . . . ?
C17 C18 C19 C20 0.2(9) . . . . ?
C22 C17 C18 C19 0.7(8) . . . . ?
C22 C21 C20 C19 -0.8(8) . . . . ?
C39 P2 N2 Gd1 123.77(17) . . . . ?
C39 P2 N2 C23 -39.2(4) . . . . ?
C39 P2 C33 C34 140.5(4) . . . . ?
C39 P2 C33 C38 -49.0(4) . . . . ?
C39 C40 C41 C42 1.6(9) . . . . ?
C39 C44 C43 C42 0.5(9) . . . . ?
C1 C4 C5 C6 63.6(7) . . . . ?
C1 C4 C5 C9 -58.0(8) . . . . ?
C1 C7 C8 C9 61.9(7) . . . . ?
C1 C7 C8 C10 -57.7(8) . . . . ?
C21 C20 C19 C18 -0.1(9) . . . . ?
C11 P1 N1 Gd1 -120.45(17) . . . . ?
C11 P1 N1 C1 76.9(4) . . . . ?
C11 P1 C17 C22 166.7(4) . . . . ?
C11 P1 C17 C18 -16.9(5) . . . . ?
C11 C16 C15 C14 0.0(9) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
C34 C33 C38 C37 -2.6(7) . . . . ?
C18 C17 C22 C21 -1.6(7) . . . . ?
C55 P3 N3 Gd1 -121.19(18) . . . . ?
C55 P3 N3 C45 75.0(4) . . . . ?
C55 P3 C61 C66 166.5(4) . . . . ?
C55 P3 C61 C62 -14.4(5) . . . . ?
C55 C56 C57 C58 -0.9(8) . . . . ?
C55 C60 C59 C58 -0.5(9) . . . . ?
C45 C52 C53 C54 -60.3(6) . . . . ?
C45 C52 C53 C51 59.5(6) . . . . ?
C45 C46 C47 C54 59.9(6) . . . . ?
C45 C46 C47 C50 -60.0(6) . . . . ?
C38 C33 C34 C35 2.5(7) . . . . ?
C38 C37 C36 C35 -0.7(8) . . . . ?
C56 C55 C60 C59 -2.6(8) . . . . ?
C56 C57 C58 C59 -2.4(9) . . . . ?
C23 C26 C27 C28 60.8(6) . . . . ?
C23 C26 C27 C32 -59.5(6) . . . . ?
C23 C29 C30 C32 61.7(7) . . . . ?
C23 C29 C30 C31 -59.2(7) . . . . ?
C23 C24 C25 C28 -58.7(6) . . . . ?
C23 C24 C25 C31 60.7(6) . . . . ?
C60 C55 C56 C57 3.2(7) . . . . ?
C60 C59 C58 C57 3.0(9) . . . . ?
C61 P3 N3 Gd1 121.83(18) . . . . ?
C61 P3 N3 C45 -41.9(4) . . . . ?
C61 P3 C55 C56 133.3(4) . . . . ?
C61 P3 C55 C60 -55.0(4) . . . . ?
C61 C66 C65 C64 0.2(9) . . . . ?
C61 C62 C63 C64 0.8(8) . . . . ?
C66 C61 C62 C63 -0.8(8) . . . . ?
C66 C65 C64 C63 -0.2(9) . . . . ?
C40 C39 C44 C43 1.4(8) . . . . ?
C16 C11 C12 C13 1.3(8) . . . . ?
C16 C15 C14 C13 1.5(10) . . . . ?
C44 C39 C40 C41 -2.4(8) . . . . ?
C52 C45 C46 C47 -59.0(6) . . . . ?
C52 C45 C48 C49 58.7(6) . . . . ?
C52 C53 C51 C49 -62.3(6) . . . . ?
C12 C11 C16 C15 -1.4(8) . . . . ?
C26 C23 C29 C30 -59.2(6) . . . . ?
C26 C23 C24 C25 58.0(6) . . . . ?
C26 C27 C28 C25 -61.1(6) . . . . ?
C26 C27 C32 C30 61.4(7) . . . . ?
C37 C36 C35 C34 0.6(8) . . . . ?
C46 C45 C52 C53 58.9(5) . . . . ?
C46 C45 C48 C49 -57.8(6) . . . . ?
C46 C47 C54 C53 -61.5(6) . . . . ?
C46 C47 C50 C49 62.7(6) . . . . ?
C62 C61 C66 C65 0.3(8) . . . . ?
C62 C63 C64 C65 -0.3(9) . . . . ?
C47 C54 C53 C52 61.8(6) . . . . ?
C47 C54 C53 C51 -56.6(6) . . . . ?
C27 C28 C25 C24 59.9(7) . . . . ?
C27 C28 C25 C31 -58.6(6) . . . . ?
C27 C32 C30 C29 -62.1(7) . . . . ?
C27 C32 C30 C31 58.3(6) . . . . ?
C54 C47 C50 C49 -55.0(6) . . . . ?
C54 C53 C51 C49 56.1(6) . . . . ?
C15 C14 C13 C12 -1.6(10) . . . . ?
C29 C23 C26 C27 57.3(6) . . . . ?
C29 C23 C24 C25 -58.1(6) . . . . ?
C29 C30 C31 C25 60.3(7) . . . . ?
C48 C45 C52 C53 -57.8(5) . . . . ?
C48 C45 C46 C47 57.9(5) . . . . ?
C48 C49 C51 C53 61.3(6) . . . . ?
C48 C49 C50 C47 -61.6(6) . . . . ?
C43 C42 C41 C40 0.3(10) . . . . ?
C41 C42 C43 C44 -1.3(10) . . . . ?
C4 C1 C7 C8 -58.6(7) . . . . ?
C4 C1 C2 C3 56.1(7) . . . . ?
C4 C5 C6 C3 -63.1(7) . . . . ?
C4 C5 C9 C8 62.4(7) . . . . ?
C24 C23 C26 C27 -58.5(6) . . . . ?
C24 C23 C29 C30 57.1(6) . . . . ?
C24 C25 C31 C30 -60.3(6) . . . . ?
C51 C49 C48 C45 -59.7(6) . . . . ?
C51 C49 C50 C47 54.2(6) . . . . ?
C28 C27 C32 C30 -58.1(6) . . . . ?
C28 C25 C31 C30 58.3(6) . . . . ?
C50 C47 C54 C53 56.2(6) . . . . ?
C50 C49 C48 C45 59.3(6) . . . . ?
C50 C49 C51 C53 -55.0(7) . . . . ?
C32 C27 C28 C25 58.5(6) . . . . ?
C32 C30 C31 C25 -59.0(6) . . . . ?
C5 C6 C3 C2 60.6(7) . . . . ?
C5 C6 C3 C10 -55.2(7) . . . . ?
C5 C9 C8 C7 -63.2(7) . . . . ?
C5 C9 C8 C10 54.0(8) . . . . ?
C7 C1 C4 C5 55.9(7) . . . . ?
C7 C1 C2 C3 -60.2(7) . . . . ?
C7 C8 C10 C3 62.7(8) . . . . ?
C6 C5 C9 C8 -55.7(7) . . . . ?
C6 C3 C2 C1 -57.1(7) . . . . ?
C6 C3 C10 C8 54.1(7) . . . . ?
C2 C1 C4 C5 -60.5(7) . . . . ?
C2 C1 C7 C8 57.0(7) . . . . ?
C2 C3 C10 C8 -64.1(7) . . . . ?
C9 C5 C6 C3 56.6(7) . . . . ?
C9 C8 C10 C3 -53.5(8) . . . . ?
C10 C3 C2 C1 62.7(7) . . . . ?
C67 C72 C71 C70 0.0 . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C72 C71 C70 C69 0.0 . . . . ?
C71 C70 C69 C68 0.0 . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.500 680.0 89.6 ?
2 0.000 0.500 0.000 680.0 89.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_1_a                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note
RESPONSE: These low angle reflections are probably missing due to the
 beam stop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2162017'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H85 N3 P3 Pd S2 Sc'
_chemical_formula_sum            'C78 H85 N3 P3 Pd S2 Sc'
_chemical_formula_weight         1372.88
_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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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                   14.5833(14)
_cell_length_b                   20.841(2)
_cell_length_c                   24.931(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.704(4)
_cell_angle_gamma                90
_cell_volume                     7551.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.098
_cell_measurement_theta_min      2.898
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0895 before and 0.0727 after correction. The Ratio of minimum to maximum transmission is 0.7194. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            167834
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_min         2.845
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12607
_reflns_number_total             17365
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         17365
_refine_ls_number_restraints     1854
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.054
_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)+(0.0833P)²+27.0365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C11 \\sim C17 \\sim C73 \\sim C33 \\sim C67 \\sim C18 \\sim C13 \\sim
C23 \\sim C12 \\sim C45 \\sim C61 \\sim C34 \\sim C16 \\sim C74 \\sim C39 \\sim
C2 \\sim C46 \\sim C55 \\sim C35 \\sim C24 \\sim C44 \\sim C66 \\sim C62 \\sim
C20 \\sim C64 \\sim C68 \\sim C36 \\sim C65 \\sim C26 \\sim C29 \\sim C15 \\sim
C38 \\sim C7 \\sim C19 \\sim C51 \\sim C47 \\sim C56 \\sim C22 \\sim C14 \\sim
C63 \\sim C72 \\sim C48 \\sim C60 \\sim C69 \\sim C78 \\sim C40 \\sim C10 \\sim
C4 \\sim C21 \\sim C54 \\sim C75 \\sim C8 \\sim C37 \\sim C70 \\sim C3 \\sim
C30 \\sim C71 \\sim C9 \\sim C27 \\sim C57 \\sim C77 \\sim C5 \\sim C25 \\sim
C53 \\sim C52 \\sim C31 \\sim C50 \\sim C6 \\sim C58 \\sim C28 \\sim C49 \\sim
C76 \\sim C43 \\sim C32 \\sim C59 \\sim C41 \\sim C42: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
3.a Ternary CH refined with riding coordinates:
 C47(H47), C8(H8), C3(H3), C30(H30), C27(H27), C5(H5), C25(H25), C52(H52),
 C49(H49)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C46(H46A,H46B), C24(H24A,H24B), C26(H26A,H26B), C29(H29A,H29B),
 C7(H7A,H7B), C51(H51A,H51B), C48(H48A,H48B), C10(H10A,H10B), C4(H4A,H4B),
 C54(H54A,H54B), C9(H9A,H9B), C53(H53A,H53B), C31(H31A,H31B), C50(H50A,H50B),
 C6(H6A,H6B), C28(H28A,H28B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C13(H13), C12(H12), C34(H34), C16(H16), C74(H74), C35(H35),
 C44(H44), C66(H66), C62(H62), C20(H20), C64(H64), C68(H68), C36(H36), C65(H65),
  C15(H15), C38(H38), C19(H19), C56(H56), C22(H22), C14(H14), C63(H63),
 C72(H72), C60(H60), C69(H69), C78(H78), C40(H40), C21(H21), C75(H75), C37(H37),
  C70(H70), C71(H71), C57(H57), C77(H77), C58(H58), C76(H76), C43(H43),
 C59(H59), C41(H41), C42(H42)
;
_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
Pd1 Pd 0.23571(2) 0.16160(2) 0.17827(2) 0.03283(11) Uani 1 1 d . . . . .
Sc1 Sc 0.43690(6) 0.11624(4) 0.18774(3) 0.03364(19) Uani 1 1 d . . . . .
S2 S 0.33623(9) 0.04892(6) 0.12271(5) 0.0425(3) Uani 1 1 d . . . . .
S1 S 0.58143(10) 0.05002(8) 0.19469(5) 0.0519(3) Uani 1 1 d . . . . .
P1 P 0.34267(8) 0.22989(6) 0.14054(5) 0.0328(2) Uani 1 1 d . . . . .
P2 P 0.30220(9) 0.15226(6) 0.26487(5) 0.0358(3) Uani 1 1 d . . . . .
P3 P 0.08818(9) 0.13235(7) 0.18328(5) 0.0424(3) Uani 1 1 d . . . . .
N3 N 0.1042(3) 0.1669(2) 0.12891(16) 0.0408(9) Uani 1 1 d . . . . .
N2 N 0.4068(3) 0.1232(2) 0.26835(15) 0.0395(9) Uani 1 1 d . . . . .
N1 N 0.4502(3) 0.2075(2) 0.15364(15) 0.0365(8) Uani 1 1 d . . . . .
C1 C 0.5359(4) 0.2362(3) 0.1339(2) 0.0492(10) Uani 1 1 d . U . . .
C11 C 0.3227(4) 0.2426(2) 0.0677(2) 0.0420(9) Uani 1 1 d . U . . .
C17 C 0.3103(4) 0.3067(2) 0.1686(2) 0.0465(10) Uani 1 1 d . U . . .
C73 C 0.3412(4) -0.0340(3) 0.1374(3) 0.0540(12) Uani 1 1 d . U . . .
C33 C 0.2979(4) 0.2316(3) 0.2962(2) 0.0481(10) Uani 1 1 d . U . . .
C67 C 0.6254(4) 0.0255(3) 0.1333(2) 0.0481(11) Uani 1 1 d . U . . .
C18 C 0.3712(5) 0.3452(3) 0.1991(2) 0.0567(11) Uani 1 1 d . U . . .
H18 H 0.432340 0.332929 0.206221 0.068 Uiso 1 1 calc R U . . .
C13 C 0.3311(5) 0.1984(3) -0.0208(2) 0.0558(12) Uani 1 1 d . U . . .
H13 H 0.342285 0.163512 -0.042649 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4636(5) 0.1036(3) 0.3199(2) 0.0582(11) Uani 1 1 d . U . . .
C12 C 0.3379(4) 0.1914(3) 0.0349(2) 0.0472(11) Uani 1 1 d . U . . .
H12 H 0.352814 0.151659 0.050138 0.057 Uiso 1 1 calc R U . . .
C45 C 0.0600(4) 0.1615(3) 0.0733(2) 0.0532(11) Uani 1 1 d . U . . .
C61 C 0.0495(4) 0.0490(3) 0.1832(2) 0.0554(11) Uani 1 1 d . U . . .
C34 C 0.3771(5) 0.2648(3) 0.3106(2) 0.0561(11) Uani 1 1 d . U . . .
H34 H 0.433253 0.247029 0.303299 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2994(4) 0.3020(3) 0.0442(2) 0.0508(11) Uani 1 1 d . U . . .
H16 H 0.289327 0.337448 0.065579 0.061 Uiso 1 1 calc R U . . .
C74 C 0.3657(5) -0.0585(3) 0.1878(3) 0.0709(15) Uani 1 1 d . U . . .
H74 H 0.382627 -0.030528 0.215890 0.085 Uiso 1 1 calc R U . . .
C39 C 0.2303(4) 0.1012(3) 0.3037(2) 0.0582(12) Uani 1 1 d . U . . .
C2 C 0.5220(4) 0.3003(3) 0.1034(3) 0.0585(11) Uani 1 1 d . U . . .
H2A H 0.480123 0.294087 0.071518 0.070 Uiso 1 1 calc R U . . .
H2B H 0.495078 0.331659 0.126164 0.070 Uiso 1 1 calc R U . . .
C46 C -0.0432(4) 0.1469(4) 0.0758(3) 0.0611(12) Uani 1 1 d . U . . .
H46A H -0.071292 0.179827 0.096608 0.073 Uiso 1 1 calc R U . . .
H46B H -0.050831 0.105937 0.093289 0.073 Uiso 1 1 calc R U . . .
C55 C 0.0147(4) 0.1765(3) 0.2253(3) 0.0600(13) Uani 1 1 d . U . . .
C35 C 0.3761(5) 0.3241(3) 0.3358(3) 0.0624(13) Uani 1 1 d . U . . .
H35 H 0.430955 0.344899 0.346737 0.075 Uiso 1 1 calc R U . . .
C24 C 0.5593(5) 0.1349(4) 0.3181(2) 0.0664(13) Uani 1 1 d . U . . .
H24A H 0.586052 0.122365 0.285246 0.080 Uiso 1 1 calc R U . . .
H24B H 0.553338 0.181217 0.318177 0.080 Uiso 1 1 calc R U . . .
C44 C 0.1879(5) 0.1194(4) 0.3500(3) 0.0699(13) Uani 1 1 d . U . . .
H44 H 0.192630 0.161367 0.362608 0.084 Uiso 1 1 calc R U . . .
C66 C 0.1119(4) 0.0035(3) 0.1684(3) 0.0595(12) Uani 1 1 d . U . . .
H66 H 0.169299 0.016424 0.158572 0.071 Uiso 1 1 calc R U . . .
C62 C -0.0364(4) 0.0293(3) 0.1962(3) 0.0622(13) Uani 1 1 d . U . . .
H62 H -0.079083 0.059282 0.206170 0.075 Uiso 1 1 calc R U . . .
C20 C 0.2516(6) 0.4213(3) 0.2104(3) 0.0718(14) Uani 1 1 d . U . . .
H20 H 0.232791 0.460607 0.223286 0.086 Uiso 1 1 calc R U . . .
C64 C 0.0053(5) -0.0794(4) 0.1821(3) 0.0673(14) Uani 1 1 d . U . . .
H64 H -0.009083 -0.122806 0.183482 0.081 Uiso 1 1 calc R U . . .
C68 C 0.7190(5) 0.0316(3) 0.1294(3) 0.0620(14) Uani 1 1 d . U . . .
H68 H 0.755723 0.048910 0.158094 0.074 Uiso 1 1 calc R U . . .
C36 C 0.2939(5) 0.3515(3) 0.3443(3) 0.0657(13) Uani 1 1 d . U . . .
H36 H 0.292260 0.391712 0.360476 0.079 Uiso 1 1 calc R U . . .
C65 C 0.0896(5) -0.0607(3) 0.1680(3) 0.0667(14) Uani 1 1 d . U . . .
H65 H 0.131713 -0.091170 0.158138 0.080 Uiso 1 1 calc R U . . .
C26 C 0.4234(5) 0.1225(4) 0.3731(2) 0.0664(12) Uani 1 1 d . U . . .
H26A H 0.364396 0.101701 0.375371 0.080 Uiso 1 1 calc R U . . .
H26B H 0.413912 0.168576 0.373978 0.080 Uiso 1 1 calc R U . . .
C29 C 0.4753(5) 0.0303(3) 0.3203(2) 0.0652(13) Uani 1 1 d . U . . .
H29A H 0.499875 0.016425 0.287251 0.078 Uiso 1 1 calc R U . . .
H29B H 0.416057 0.009846 0.322693 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2916(5) 0.3074(3) -0.0116(2) 0.0569(13) Uani 1 1 d . U . . .
H15 H 0.274647 0.346589 -0.027349 0.068 Uiso 1 1 calc R U . . .
C38 C 0.2149(5) 0.2603(3) 0.3040(2) 0.0593(13) Uani 1 1 d . U . . .
H38 H 0.159909 0.240034 0.292546 0.071 Uiso 1 1 calc R U . . .
C7 C 0.5777(4) 0.1883(3) 0.0966(3) 0.0619(12) Uani 1 1 d . U . . .
H7A H 0.536448 0.182239 0.064445 0.074 Uiso 1 1 calc R U . . .
H7B H 0.586224 0.147241 0.114552 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3392(6) 0.4035(3) 0.2194(3) 0.0672(13) Uani 1 1 d . U . . .
H19 H 0.380079 0.430082 0.239488 0.081 Uiso 1 1 calc R U . . .
C51 C 0.1021(5) 0.1089(4) 0.0407(3) 0.0656(13) Uani 1 1 d . U . . .
H51A H 0.096453 0.067921 0.058494 0.079 Uiso 1 1 calc R U . . .
H51B H 0.167039 0.117606 0.038368 0.079 Uiso 1 1 calc R U . . .
C47 C -0.0906(5) 0.1452(4) 0.0181(3) 0.0671(13) Uani 1 1 d . U . . .
H47 H -0.156116 0.136011 0.020188 0.081 Uiso 1 1 calc R U . . .
C56 C -0.0128(5) 0.2393(4) 0.2084(3) 0.0726(15) Uani 1 1 d . U . . .
H56 H 0.004516 0.255730 0.175993 0.087 Uiso 1 1 calc R U . . .
C22 C 0.2190(5) 0.3248(3) 0.1613(3) 0.0614(13) Uani 1 1 d . U . . .
H22 H 0.177153 0.298211 0.141945 0.074 Uiso 1 1 calc R U . . .
C14 C 0.3080(5) 0.2570(3) -0.0435(2) 0.0583(13) Uani 1 1 d . U . . .
H14 H 0.303640 0.261822 -0.080734 0.070 Uiso 1 1 calc R U . . .
C63 C -0.0581(5) -0.0346(4) 0.1943(3) 0.0707(15) Uani 1 1 d . U . . .
H63 H -0.116901 -0.047625 0.201461 0.085 Uiso 1 1 calc R U . . .
C72 C 0.5723(5) -0.0009(3) 0.0911(3) 0.0623(13) Uani 1 1 d . U . . .
H72 H 0.509374 -0.005917 0.093247 0.075 Uiso 1 1 calc R U . . .
C48 C 0.0685(5) 0.2260(4) 0.0443(3) 0.0658(12) Uani 1 1 d . U . . .
H48A H 0.041929 0.259620 0.064959 0.079 Uiso 1 1 calc R U . . .
H48B H 0.132994 0.235917 0.041913 0.079 Uiso 1 1 calc R U . . .
C60 C -0.0106(5) 0.1535(4) 0.2743(3) 0.0728(13) Uani 1 1 d . U . . .
H60 H 0.007527 0.112612 0.285834 0.087 Uiso 1 1 calc R U . . .
C69 C 0.7591(5) 0.0122(3) 0.0835(3) 0.0694(15) Uani 1 1 d . U . . .
H69 H 0.822022 0.017154 0.081078 0.083 Uiso 1 1 calc R U . . .
C78 C 0.3160(6) -0.0769(3) 0.0958(3) 0.0758(16) Uani 1 1 d . U . . .
H78 H 0.298832 -0.061446 0.061441 0.091 Uiso 1 1 calc R U . . .
C40 C 0.2197(5) 0.0370(4) 0.2858(3) 0.0691(14) Uani 1 1 d . U . . .
H40 H 0.247857 0.023759 0.255476 0.083 Uiso 1 1 calc R U . . .
C10 C 0.6560(5) 0.2780(4) 0.0501(3) 0.0724(14) Uani 1 1 d . U . . .
H10A H 0.713888 0.294293 0.039043 0.087 Uiso 1 1 calc R U . . .
H10B H 0.614577 0.271298 0.018124 0.087 Uiso 1 1 calc R U . . .
C4 C 0.6029(4) 0.2469(4) 0.1836(3) 0.0647(13) Uani 1 1 d . U . . .
H4A H 0.613342 0.206466 0.202494 0.078 Uiso 1 1 calc R U . . .
H4B H 0.575929 0.276583 0.207812 0.078 Uiso 1 1 calc R U . . .
C21 C 0.1885(6) 0.3823(4) 0.1823(3) 0.0735(15) Uani 1 1 d . U . . .
H21 H 0.126871 0.393999 0.177338 0.088 Uiso 1 1 calc R U . . .
C54 C -0.0488(5) 0.0921(4) -0.0129(3) 0.0728(14) Uani 1 1 d . U . . .
H54A H -0.079187 0.089620 -0.048949 0.087 Uiso 1 1 calc R U . . .
H54B H -0.056741 0.051254 0.004858 0.087 Uiso 1 1 calc R U . . .
C75 C 0.3656(6) -0.1236(4) 0.1975(4) 0.0843(17) Uani 1 1 d . U . . .
H75 H 0.383039 -0.138691 0.231969 0.101 Uiso 1 1 calc R U . . .
C8 C 0.6721(5) 0.2142(4) 0.0809(3) 0.0712(13) Uani 1 1 d . U . . .
H8 H 0.699346 0.182882 0.057525 0.085 Uiso 1 1 calc R U . . .
C37 C 0.2143(5) 0.3205(3) 0.3294(3) 0.0666(14) Uani 1 1 d . U . . .
H37 H 0.158516 0.339194 0.336018 0.080 Uiso 1 1 calc R U . . .
C70 C 0.7054(5) -0.0143(3) 0.0418(3) 0.0663(14) Uani 1 1 d . U . . .
H70 H 0.732399 -0.028356 0.011367 0.080 Uiso 1 1 calc R U . . .
C3 C 0.6149(5) 0.3254(4) 0.0868(3) 0.0704(13) Uani 1 1 d . U . . .
H3 H 0.604939 0.366290 0.067773 0.084 Uiso 1 1 calc R U . . .
C30 C 0.5415(5) 0.0106(4) 0.3690(3) 0.0756(14) Uani 1 1 d . U . . .
H30 H 0.548863 -0.036136 0.368720 0.091 Uiso 1 1 calc R U . . .
C71 C 0.6133(5) -0.0204(4) 0.0442(3) 0.0706(15) Uani 1 1 d . U . . .
H71 H 0.577160 -0.037423 0.015153 0.085 Uiso 1 1 calc R U . . .
C9 C 0.7361(5) 0.2243(4) 0.1309(3) 0.0772(14) Uani 1 1 d . U . . .
H9A H 0.795214 0.239532 0.120880 0.093 Uiso 1 1 calc R U . . .
H9B H 0.745913 0.183873 0.149789 0.093 Uiso 1 1 calc R U . . .
C27 C 0.4907(6) 0.1020(4) 0.4217(3) 0.0762(14) Uani 1 1 d . U . . .
H27 H 0.464702 0.114933 0.455028 0.091 Uiso 1 1 calc R U . . .
C57 C -0.0656(6) 0.2758(5) 0.2408(3) 0.0848(17) Uani 1 1 d . U . . .
H57 H -0.084278 0.316865 0.229987 0.102 Uiso 1 1 calc R U . . .
C77 C 0.3163(6) -0.1425(4) 0.1052(4) 0.0876(18) Uani 1 1 d . U . . .
H77 H 0.300716 -0.170945 0.077198 0.105 Uiso 1 1 calc R U . . .
C5 C 0.6951(5) 0.2736(4) 0.1683(3) 0.0743(14) Uani 1 1 d . U . . .
H5 H 0.736935 0.280560 0.200604 0.089 Uiso 1 1 calc R U . . .
C25 C 0.6224(6) 0.1132(4) 0.3673(3) 0.0760(14) Uani 1 1 d . U . . .
H25 H 0.683071 0.133014 0.365832 0.091 Uiso 1 1 calc R U . . .
C53 C 0.0625(5) 0.1711(4) -0.0435(3) 0.0770(14) Uani 1 1 d . U . . .
H53A H 0.127008 0.180601 -0.046296 0.092 Uiso 1 1 calc R U . . .
H53B H 0.032319 0.169180 -0.079590 0.092 Uiso 1 1 calc R U . . .
C52 C 0.0534(5) 0.1060(4) -0.0157(3) 0.0736(14) Uani 1 1 d . U . . .
H52 H 0.081215 0.072471 -0.036573 0.088 Uiso 1 1 calc R U . . .
C31 C 0.6325(6) 0.0405(4) 0.3654(3) 0.0787(14) Uani 1 1 d . U . . .
H31A H 0.657405 0.027903 0.332099 0.094 Uiso 1 1 calc R U . . .
H31B H 0.674562 0.026203 0.395169 0.094 Uiso 1 1 calc R U . . .
C50 C -0.0813(5) 0.2090(4) -0.0087(3) 0.0757(14) Uani 1 1 d . U . . .
H50A H -0.109523 0.242093 0.011838 0.091 Uiso 1 1 calc R U . . .
H50B H -0.112721 0.207966 -0.044502 0.091 Uiso 1 1 calc R U . . .
C6 C 0.6787(5) 0.3365(4) 0.1374(3) 0.0757(14) Uani 1 1 d . U . . .
H6A H 0.651542 0.367806 0.160190 0.091 Uiso 1 1 calc R U . . .
H6B H 0.737009 0.353507 0.127625 0.091 Uiso 1 1 calc R U . . .
C58 C -0.0906(6) 0.2514(5) 0.2889(4) 0.0887(18) Uani 1 1 d . U . . .
H58 H -0.126744 0.276049 0.310030 0.106 Uiso 1 1 calc R U . . .
C28 C 0.5818(6) 0.1333(4) 0.4193(3) 0.0806(15) Uani 1 1 d . U . . .
H28A H 0.622672 0.120476 0.450067 0.097 Uiso 1 1 calc R U . . .
H28B H 0.574889 0.179565 0.420150 0.097 Uiso 1 1 calc R U . . .
C49 C 0.0196(5) 0.2242(4) -0.0122(3) 0.0782(15) Uani 1 1 d . U . . .
H49 H 0.026277 0.265525 -0.030237 0.094 Uiso 1 1 calc R U . . .
C76 C 0.3405(6) -0.1659(4) 0.1577(4) 0.0875(18) Uani 1 1 d . U . . .
H76 H 0.339186 -0.209654 0.164742 0.105 Uiso 1 1 calc R U . . .
C43 C 0.1386(6) 0.0736(5) 0.3771(3) 0.0858(17) Uani 1 1 d . U . . .
H43 H 0.111745 0.085251 0.408183 0.103 Uiso 1 1 calc R U . . .
C32 C 0.4992(6) 0.0301(4) 0.4210(3) 0.0812(15) Uani 1 1 d . U . . .
H32A H 0.439124 0.010466 0.422253 0.097 Uiso 1 1 calc R U . . .
H32B H 0.538209 0.015667 0.452064 0.097 Uiso 1 1 calc R U . . .
C59 C -0.0631(6) 0.1914(5) 0.3062(3) 0.0876(18) Uani 1 1 d . U . . .
H59 H -0.079475 0.176067 0.339138 0.105 Uiso 1 1 calc R U . . .
C41 C 0.1677(6) -0.0069(4) 0.3129(3) 0.0832(16) Uani 1 1 d . U . . .
H41 H 0.158820 -0.048761 0.300551 0.100 Uiso 1 1 calc R U . . .
C42 C 0.1297(6) 0.0144(5) 0.3592(3) 0.0909(18) Uani 1 1 d . U . . .
H42 H 0.096450 -0.014580 0.378302 0.109 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
Pd1 Sc1 3.0731(10) . ?
Pd1 P1 2.3631(12) . ?
Pd1 P2 2.3015(12) . ?
Pd1 P3 2.2496(13) . ?
Pd1 N3 2.194(4) . ?
Sc1 S2 2.5224(16) . ?
Sc1 S1 2.5135(16) . ?
Sc1 P1 2.9356(15) . ?
Sc1 P2 2.9563(14) . ?
Sc1 N2 2.097(4) . ?
Sc1 N1 2.099(4) . ?
S2 C73 1.767(6) . ?
S1 C67 1.782(5) . ?
P1 N1 1.642(4) . ?
P1 C11 1.836(5) . ?
P1 C17 1.826(5) . ?
P2 N2 1.637(4) . ?
P2 C33 1.832(6) . ?
P2 C39 1.827(6) . ?
P3 N3 1.569(4) . ?
P3 C61 1.826(6) . ?
P3 C55 1.810(6) . ?
N3 C45 1.485(7) . ?
N2 C23 1.526(6) . ?
N1 C1 1.505(6) . ?
C1 C2 1.544(8) . ?
C1 C7 1.525(9) . ?
C1 C4 1.530(9) . ?
C11 C12 1.372(7) . ?
C11 C16 1.399(7) . ?
C17 C18 1.378(8) . ?
C17 C22 1.381(9) . ?
C73 C74 1.377(9) . ?
C73 C78 1.395(9) . ?
C33 C34 1.369(9) . ?
C33 C38 1.378(8) . ?
C67 C68 1.382(9) . ?
C67 C72 1.369(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.410(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.393(7) . ?
C13 C14 1.376(9) . ?
C23 C24 1.544(10) . ?
C23 C26 1.545(8) . ?
C23 C29 1.537(9) . ?
C12 H12 0.9300 . ?
C45 C46 1.542(8) . ?
C45 C51 1.522(9) . ?
C45 C48 1.536(9) . ?
C61 C66 1.386(9) . ?
C61 C62 1.381(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.391(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.377(10) . ?
C39 C44 1.406(9) . ?
C39 C40 1.415(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.539(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.543(9) . ?
C55 C56 1.424(10) . ?
C55 C60 1.390(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.361(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.540(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.400(10) . ?
C66 H66 0.9300 . ?
C66 C65 1.378(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.369(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.331(11) . ?
C20 C21 1.376(11) . ?
C64 H64 0.9300 . ?
C64 C65 1.363(9) . ?
C64 C63 1.367(10) . ?
C68 H68 0.9300 . ?
C68 C69 1.390(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.354(11) . ?
C65 H65 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.555(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.543(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.351(9) . ?
C38 H38 0.9300 . ?
C38 C37 1.406(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.557(9) . ?
C19 H19 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.523(9) . ?
C47 H47 0.9800 . ?
C47 C54 1.508(10) . ?
C47 C50 1.500(11) . ?
C56 H56 0.9300 . ?
C56 C57 1.389(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.394(9) . ?
C14 H14 0.9300 . ?
C63 H63 0.9300 . ?
C72 H72 0.9300 . ?
C72 C71 1.416(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.526(9) . ?
C60 H60 0.9300 . ?
C60 C59 1.394(11) . ?
C69 H69 0.9300 . ?
C69 C70 1.365(10) . ?
C78 H78 0.9300 . ?
C78 C77 1.387(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.398(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C8 1.545(10) . ?
C10 C3 1.505(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.533(9) . ?
C21 H21 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C52 1.526(10) . ?
C75 H75 0.9300 . ?
C75 C76 1.357(12) . ?
C8 H8 0.9800 . ?
C8 C9 1.511(11) . ?
C37 H37 0.9300 . ?
C70 H70 0.9300 . ?
C70 C71 1.356(10) . ?
C3 H3 0.9800 . ?
C3 C6 1.522(11) . ?
C30 H30 0.9800 . ?
C30 C31 1.475(12) . ?
C30 C32 1.535(10) . ?
C71 H71 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C5 1.541(11) . ?
C27 H27 0.9800 . ?
C27 C28 1.486(12) . ?
C27 C32 1.504(11) . ?
C57 H57 0.9300 . ?
C57 C58 1.380(12) . ?
C77 H77 0.9300 . ?
C77 C76 1.412(12) . ?
C5 H5 0.9800 . ?
C5 C6 1.529(11) . ?
C25 H25 0.9800 . ?
C25 C31 1.522(11) . ?
C25 C28 1.527(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.534(11) . ?
C53 C49 1.517(12) . ?
C52 H52 0.9800 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.515(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C58 H58 0.9300 . ?
C58 C59 1.371(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C49 H49 0.9800 . ?
C76 H76 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.315(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C59 H59 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.393(12) . ?
C42 H42 0.9300 . ?

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
P1 Pd1 Sc1 63.81(3) . . ?
P2 Pd1 Sc1 64.90(4) . . ?
P2 Pd1 P1 100.56(4) . . ?
P3 Pd1 Sc1 145.47(4) . . ?
P3 Pd1 P1 148.31(5) . . ?
P3 Pd1 P2 104.85(5) . . ?
N3 Pd1 Sc1 147.49(11) . . ?
N3 Pd1 P1 108.75(11) . . ?
N3 Pd1 P2 144.28(11) . . ?
N3 Pd1 P3 41.33(11) . . ?
S2 Sc1 Pd1 67.67(4) . . ?
S2 Sc1 P1 87.85(5) . . ?
S2 Sc1 P2 100.17(5) . . ?
S1 Sc1 Pd1 164.61(5) . . ?
S1 Sc1 S2 100.34(6) . . ?
S1 Sc1 P1 146.41(6) . . ?
S1 Sc1 P2 133.85(5) . . ?
P1 Sc1 Pd1 46.25(3) . . ?
P1 Sc1 P2 75.03(4) . . ?
P2 Sc1 Pd1 44.83(3) . . ?
N2 Sc1 Pd1 77.23(11) . . ?
N2 Sc1 S2 119.87(13) . . ?
N2 Sc1 S1 102.24(12) . . ?
N2 Sc1 P1 101.57(12) . . ?
N2 Sc1 P2 32.51(11) . . ?
N2 Sc1 N1 111.04(16) . . ?
N1 Sc1 Pd1 79.01(11) . . ?
N1 Sc1 S2 108.17(12) . . ?
N1 Sc1 S1 114.89(12) . . ?
N1 Sc1 P1 33.08(11) . . ?
N1 Sc1 P2 96.99(11) . . ?
C73 S2 Sc1 113.6(2) . . ?
C67 S1 Sc1 117.19(19) . . ?
Pd1 P1 Sc1 69.94(4) . . ?
N1 P1 Pd1 113.59(15) . . ?
N1 P1 Sc1 44.23(14) . . ?
N1 P1 C11 108.0(2) . . ?
N1 P1 C17 116.5(2) . . ?
C11 P1 Pd1 115.13(17) . . ?
C11 P1 Sc1 123.00(17) . . ?
C17 P1 Pd1 100.12(17) . . ?
C17 P1 Sc1 132.95(19) . . ?
C17 P1 C11 103.2(2) . . ?
Pd1 P2 Sc1 70.28(4) . . ?
N2 P2 Pd1 113.58(14) . . ?
N2 P2 Sc1 43.48(13) . . ?
N2 P2 C33 112.1(3) . . ?
N2 P2 C39 109.2(3) . . ?
C33 P2 Pd1 107.29(17) . . ?
C33 P2 Sc1 123.65(19) . . ?
C39 P2 Pd1 109.3(2) . . ?
C39 P2 Sc1 129.6(2) . . ?
C39 P2 C33 105.0(3) . . ?
N3 P3 Pd1 67.45(15) . . ?
N3 P3 C61 120.2(3) . . ?
N3 P3 C55 113.8(3) . . ?
C61 P3 Pd1 123.7(2) . . ?
C55 P3 Pd1 120.6(2) . . ?
C55 P3 C61 106.6(3) . . ?
P3 N3 Pd1 71.22(16) . . ?
C45 N3 Pd1 144.3(3) . . ?
C45 N3 P3 133.5(4) . . ?
P2 N2 Sc1 104.01(19) . . ?
C23 N2 Sc1 130.3(3) . . ?
C23 N2 P2 125.6(3) . . ?
P1 N1 Sc1 102.69(19) . . ?
C1 N1 Sc1 126.8(3) . . ?
C1 N1 P1 128.9(4) . . ?
N1 C1 C2 115.3(5) . . ?
N1 C1 C7 108.9(5) . . ?
N1 C1 C4 106.6(4) . . ?
C7 C1 C2 107.9(5) . . ?
C7 C1 C4 109.2(5) . . ?
C4 C1 C2 108.9(5) . . ?
C12 C11 P1 117.1(4) . . ?
C12 C11 C16 119.0(5) . . ?
C16 C11 P1 123.8(4) . . ?
C18 C17 P1 123.1(5) . . ?
C18 C17 C22 119.0(6) . . ?
C22 C17 P1 117.7(5) . . ?
C74 C73 S2 123.7(5) . . ?
C74 C73 C78 118.2(6) . . ?
C78 C73 S2 118.0(5) . . ?
C34 C33 P2 120.7(4) . . ?
C34 C33 C38 118.4(6) . . ?
C38 C33 P2 120.8(5) . . ?
C68 C67 S1 117.4(5) . . ?
C72 C67 S1 123.7(5) . . ?
C72 C67 C68 118.9(5) . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.7(7) . . ?
C19 C18 H18 120.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.8(6) . . ?
N2 C23 C24 107.0(5) . . ?
N2 C23 C26 115.9(5) . . ?
N2 C23 C29 108.9(5) . . ?
C24 C23 C26 109.0(5) . . ?
C29 C23 C24 108.6(5) . . ?
C29 C23 C26 107.3(6) . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N3 C45 C46 109.1(5) . . ?
N3 C45 C51 112.9(5) . . ?
N3 C45 C48 109.1(5) . . ?
C51 C45 C46 108.6(5) . . ?
C51 C45 C48 109.1(6) . . ?
C48 C45 C46 107.9(5) . . ?
C66 C61 P3 116.2(4) . . ?
C62 C61 P3 124.6(5) . . ?
C62 C61 C66 119.2(6) . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.0(6) . . ?
C35 C34 H34 119.0 . . ?
C11 C16 H16 120.4 . . ?
C15 C16 C11 119.2(6) . . ?
C15 C16 H16 120.4 . . ?
C73 C74 H74 119.2 . . ?
C73 C74 C75 121.5(7) . . ?
C75 C74 H74 119.2 . . ?
C44 C39 P2 126.0(6) . . ?
C44 C39 C40 118.1(6) . . ?
C40 C39 P2 115.8(5) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 110.1(5) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C45 C46 C47 109.3(5) . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C56 C55 P3 117.5(5) . . ?
C60 C55 P3 123.1(6) . . ?
C60 C55 C56 119.3(6) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.1(7) . . ?
C36 C35 H35 120.4 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 C23 109.6(6) . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C39 C44 H44 120.4 . . ?
C43 C44 C39 119.2(8) . . ?
C43 C44 H44 120.4 . . ?
C61 C66 H66 119.8 . . ?
C65 C66 C61 120.4(6) . . ?
C65 C66 H66 119.8 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.5(7) . . ?
C63 C62 H62 120.2 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(7) . . ?
C21 C20 H20 119.5 . . ?
C65 C64 H64 119.9 . . ?
C65 C64 C63 120.3(7) . . ?
C63 C64 H64 119.9 . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 121.1(7) . . ?
C69 C68 H68 119.5 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(6) . . ?
C37 C36 H36 119.9 . . ?
C66 C65 H65 120.2 . . ?
C64 C65 C66 119.6(7) . . ?
C64 C65 H65 120.2 . . ?
C23 C26 H26A 109.7 . . ?
C23 C26 H26B 109.7 . . ?
C23 C26 C27 109.8(5) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C23 C29 H29A 109.8 . . ?
C23 C29 H29B 109.8 . . ?
C23 C29 C30 109.4(6) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.4(6) . . ?
C14 C15 H15 119.3 . . ?
C33 C38 H38 120.4 . . ?
C33 C38 C37 119.2(7) . . ?
C37 C38 H38 120.4 . . ?
C1 C7 H7A 109.8 . . ?
C1 C7 H7B 109.8 . . ?
C1 C7 C8 109.5(6) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(7) . . ?
C20 C19 H19 119.3 . . ?
C45 C51 H51A 109.7 . . ?
C45 C51 H51B 109.7 . . ?
C45 C51 C52 110.0(6) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C46 C47 H47 108.7 . . ?
C54 C47 C46 109.1(6) . . ?
C54 C47 H47 108.7 . . ?
C50 C47 C46 110.1(6) . . ?
C50 C47 H47 108.7 . . ?
C50 C47 C54 111.6(6) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 C55 119.2(8) . . ?
C57 C56 H56 120.4 . . ?
C17 C22 H22 119.4 . . ?
C17 C22 C21 121.2(7) . . ?
C21 C22 H22 119.4 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.9(6) . . ?
C64 C63 H63 119.6 . . ?
C67 C72 H72 120.0 . . ?
C67 C72 C71 120.0(6) . . ?
C71 C72 H72 120.0 . . ?
C45 C48 H48A 109.4 . . ?
C45 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 C45 111.3(6) . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C55 C60 H60 119.9 . . ?
C55 C60 C59 120.2(8) . . ?
C59 C60 H60 119.9 . . ?
C68 C69 H69 120.3 . . ?
C70 C69 C68 119.4(7) . . ?
C70 C69 H69 120.3 . . ?
C73 C78 H78 119.7 . . ?
C77 C78 C73 120.6(8) . . ?
C77 C78 H78 119.7 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(7) . . ?
C41 C40 H40 119.5 . . ?
H10A C10 H10B 108.4 . . ?
C8 C10 H10A 110.0 . . ?
C8 C10 H10B 110.0 . . ?
C3 C10 H10A 110.0 . . ?
C3 C10 H10B 110.0 . . ?
C3 C10 C8 108.3(6) . . ?
C1 C4 H4A 109.3 . . ?
C1 C4 H4B 109.3 . . ?
C1 C4 C5 111.5(6) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C20 C21 C22 118.6(7) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C47 C54 H54A 110.0 . . ?
C47 C54 H54B 110.0 . . ?
C47 C54 C52 108.7(6) . . ?
H54A C54 H54B 108.3 . . ?
C52 C54 H54A 110.0 . . ?
C52 C54 H54B 110.0 . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 120.9(8) . . ?
C76 C75 H75 119.5 . . ?
C7 C8 H8 109.3 . . ?
C10 C8 C7 108.8(6) . . ?
C10 C8 H8 109.3 . . ?
C9 C8 C7 109.9(6) . . ?
C9 C8 C10 110.4(7) . . ?
C9 C8 H8 109.3 . . ?
C36 C37 C38 121.0(6) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C69 C70 H70 119.6 . . ?
C71 C70 C69 120.9(6) . . ?
C71 C70 H70 119.6 . . ?
C2 C3 H3 109.0 . . ?
C10 C3 C2 110.1(6) . . ?
C10 C3 H3 109.0 . . ?
C10 C3 C6 110.9(7) . . ?
C6 C3 C2 108.8(6) . . ?
C6 C3 H3 109.0 . . ?
C29 C30 H30 108.7 . . ?
C31 C30 C29 110.3(6) . . ?
C31 C30 H30 108.7 . . ?
C31 C30 C32 111.4(7) . . ?
C32 C30 C29 109.0(6) . . ?
C32 C30 H30 108.7 . . ?
C72 C71 H71 120.1 . . ?
C70 C71 C72 119.7(7) . . ?
C70 C71 H71 120.1 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C8 C9 C5 110.4(6) . . ?
H9A C9 H9B 108.1 . . ?
C5 C9 H9A 109.6 . . ?
C5 C9 H9B 109.6 . . ?
C26 C27 H27 108.8 . . ?
C28 C27 C26 110.9(7) . . ?
C28 C27 H27 108.8 . . ?
C28 C27 C32 111.2(7) . . ?
C32 C27 C26 108.3(6) . . ?
C32 C27 H27 108.8 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.1(9) . . ?
C58 C57 H57 119.9 . . ?
C78 C77 H77 120.2 . . ?
C78 C77 C76 119.6(8) . . ?
C76 C77 H77 120.2 . . ?
C4 C5 C9 107.4(6) . . ?
C4 C5 H5 110.4 . . ?
C9 C5 H5 110.4 . . ?
C6 C5 C4 109.5(6) . . ?
C6 C5 C9 108.6(7) . . ?
C6 C5 H5 110.4 . . ?
C24 C25 H25 109.2 . . ?
C31 C25 C24 108.7(6) . . ?
C31 C25 H25 109.2 . . ?
C31 C25 C28 110.1(7) . . ?
C28 C25 C24 110.4(6) . . ?
C28 C25 H25 109.2 . . ?
H53A C53 H53B 108.0 . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
C49 C53 H53A 109.4 . . ?
C49 C53 H53B 109.4 . . ?
C49 C53 C52 111.0(6) . . ?
C51 C52 C54 110.5(6) . . ?
C51 C52 C53 109.3(6) . . ?
C51 C52 H52 109.7 . . ?
C54 C52 C53 108.1(6) . . ?
C54 C52 H52 109.7 . . ?
C53 C52 H52 109.7 . . ?
C30 C31 C25 109.2(6) . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C25 C31 H31A 109.8 . . ?
C25 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C47 C50 H50A 109.8 . . ?
C47 C50 H50B 109.8 . . ?
C47 C50 C49 109.6(6) . . ?
H50A C50 H50B 108.2 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
C3 C6 C5 110.3(6) . . ?
C3 C6 H6A 109.6 . . ?
C3 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.3(8) . . ?
C59 C58 H58 119.4 . . ?
C27 C28 C25 108.9(6) . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C25 C28 H28A 109.9 . . ?
C25 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C48 C49 H49 110.2 . . ?
C53 C49 C48 108.1(6) . . ?
C53 C49 H49 110.2 . . ?
C50 C49 C48 109.5(6) . . ?
C50 C49 C53 108.7(7) . . ?
C50 C49 H49 110.2 . . ?
C75 C76 C77 119.1(7) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C44 C43 H43 119.4 . . ?
C42 C43 C44 121.1(8) . . ?
C42 C43 H43 119.4 . . ?
C30 C32 H32A 110.1 . . ?
C30 C32 H32B 110.1 . . ?
C27 C32 C30 108.2(7) . . ?
C27 C32 H32A 110.1 . . ?
C27 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C60 C59 H59 120.1 . . ?
C58 C59 C60 119.8(8) . . ?
C58 C59 H59 120.1 . . ?
C40 C41 H41 121.3 . . ?
C42 C41 C40 117.4(8) . . ?
C42 C41 H41 121.3 . . ?
C43 C42 C41 123.0(8) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?

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
Pd1 P1 N1 Sc1 9.9(2) . . . . ?
Pd1 P1 N1 C1 175.9(4) . . . . ?
Pd1 P1 C11 C12 -69.6(5) . . . . ?
Pd1 P1 C11 C16 115.0(5) . . . . ?
Pd1 P1 C17 C18 123.2(5) . . . . ?
Pd1 P1 C17 C22 -53.0(5) . . . . ?
Pd1 P2 N2 Sc1 5.6(2) . . . . ?
Pd1 P2 N2 C23 -171.8(4) . . . . ?
Pd1 P2 C33 C34 -114.0(4) . . . . ?
Pd1 P2 C33 C38 63.6(5) . . . . ?
Pd1 P2 C39 C44 -119.4(6) . . . . ?
Pd1 P2 C39 C40 62.9(5) . . . . ?
Pd1 P3 N3 C45 149.3(6) . . . . ?
Pd1 P3 C61 C66 -13.4(6) . . . . ?
Pd1 P3 C61 C62 167.3(5) . . . . ?
Pd1 P3 C55 C56 70.6(6) . . . . ?
Pd1 P3 C55 C60 -105.2(6) . . . . ?
Pd1 N3 C45 C46 158.4(5) . . . . ?
Pd1 N3 C45 C51 37.6(9) . . . . ?
Pd1 N3 C45 C48 -83.9(7) . . . . ?
Sc1 S2 C73 C74 24.1(7) . . . . ?
Sc1 S2 C73 C78 -158.0(5) . . . . ?
Sc1 S1 C67 C68 135.4(4) . . . . ?
Sc1 S1 C67 C72 -47.1(6) . . . . ?
Sc1 P1 N1 C1 166.0(5) . . . . ?
Sc1 P1 C11 C12 12.0(5) . . . . ?
Sc1 P1 C11 C16 -163.5(4) . . . . ?
Sc1 P1 C17 C18 51.2(6) . . . . ?
Sc1 P1 C17 C22 -124.9(4) . . . . ?
Sc1 P2 N2 C23 -177.4(6) . . . . ?
Sc1 P2 C33 C34 -36.5(5) . . . . ?
Sc1 P2 C33 C38 141.1(4) . . . . ?
Sc1 P2 C39 C44 160.7(5) . . . . ?
Sc1 P2 C39 C40 -17.0(6) . . . . ?
Sc1 N2 C23 C24 52.1(6) . . . . ?
Sc1 N2 C23 C26 173.8(5) . . . . ?
Sc1 N2 C23 C29 -65.2(7) . . . . ?
Sc1 N1 C1 C2 171.6(4) . . . . ?
Sc1 N1 C1 C7 50.2(6) . . . . ?
Sc1 N1 C1 C4 -67.5(6) . . . . ?
S2 C73 C74 C75 177.9(6) . . . . ?
S2 C73 C78 C77 -178.4(7) . . . . ?
S1 C67 C68 C69 178.5(5) . . . . ?
S1 C67 C72 C71 -178.5(5) . . . . ?
P1 N1 C1 C2 8.7(7) . . . . ?
P1 N1 C1 C7 -112.7(5) . . . . ?
P1 N1 C1 C4 129.7(5) . . . . ?
P1 C11 C12 C13 -175.1(5) . . . . ?
P1 C11 C16 C15 175.9(5) . . . . ?
P1 C17 C18 C19 -179.5(4) . . . . ?
P1 C17 C22 C21 178.9(5) . . . . ?
P2 N2 C23 C24 -131.3(4) . . . . ?
P2 N2 C23 C26 -9.6(8) . . . . ?
P2 N2 C23 C29 111.5(5) . . . . ?
P2 C33 C34 C35 -178.1(5) . . . . ?
P2 C33 C38 C37 178.4(5) . . . . ?
P2 C39 C44 C43 -176.7(6) . . . . ?
P2 C39 C40 C41 178.8(6) . . . . ?
P3 N3 C45 C46 34.4(8) . . . . ?
P3 N3 C45 C51 -86.4(6) . . . . ?
P3 N3 C45 C48 152.1(5) . . . . ?
P3 C61 C66 C65 178.9(5) . . . . ?
P3 C61 C62 C63 179.4(5) . . . . ?
P3 C55 C56 C57 -177.1(6) . . . . ?
P3 C55 C60 C59 176.3(6) . . . . ?
N3 P3 C61 C66 68.2(6) . . . . ?
N3 P3 C61 C62 -111.0(6) . . . . ?
N3 P3 C55 C56 -6.3(6) . . . . ?
N3 P3 C55 C60 177.9(5) . . . . ?
N3 C45 C46 C47 176.7(5) . . . . ?
N3 C45 C51 C52 179.8(5) . . . . ?
N3 C45 C48 C49 -177.0(6) . . . . ?
N2 P2 C33 C34 11.4(5) . . . . ?
N2 P2 C33 C38 -171.1(4) . . . . ?
N2 P2 C39 C44 115.8(6) . . . . ?
N2 P2 C39 C40 -61.9(6) . . . . ?
N2 C23 C24 C25 -176.2(5) . . . . ?
N2 C23 C26 C27 -177.6(6) . . . . ?
N2 C23 C29 C30 173.7(5) . . . . ?
N1 P1 C11 C12 58.6(5) . . . . ?
N1 P1 C11 C16 -116.9(5) . . . . ?
N1 P1 C17 C18 0.3(6) . . . . ?
N1 P1 C17 C22 -175.9(4) . . . . ?
N1 C1 C2 C3 178.4(5) . . . . ?
N1 C1 C7 C8 -173.8(5) . . . . ?
N1 C1 C4 C5 177.7(5) . . . . ?
C1 C2 C3 C10 61.0(8) . . . . ?
C1 C2 C3 C6 -60.7(8) . . . . ?
C1 C7 C8 C10 -62.0(8) . . . . ?
C1 C7 C8 C9 58.9(8) . . . . ?
C1 C4 C5 C9 -60.1(8) . . . . ?
C1 C4 C5 C6 57.7(8) . . . . ?
C11 P1 N1 Sc1 -119.1(2) . . . . ?
C11 P1 N1 C1 46.9(5) . . . . ?
C11 P1 C17 C18 -117.8(5) . . . . ?
C11 P1 C17 C22 66.0(5) . . . . ?
C11 C16 C15 C14 -1.5(10) . . . . ?
C17 P1 N1 Sc1 125.4(2) . . . . ?
C17 P1 N1 C1 -68.5(5) . . . . ?
C17 P1 C11 C12 -177.6(4) . . . . ?
C17 P1 C11 C16 7.0(5) . . . . ?
C17 C18 C19 C20 1.1(10) . . . . ?
C17 C22 C21 C20 0.5(10) . . . . ?
C73 C74 C75 C76 -0.6(13) . . . . ?
C73 C78 C77 C76 1.4(13) . . . . ?
C33 P2 N2 Sc1 -116.2(2) . . . . ?
C33 P2 N2 C23 66.4(5) . . . . ?
C33 P2 C39 C44 -4.5(7) . . . . ?
C33 P2 C39 C40 177.7(5) . . . . ?
C33 C34 C35 C36 -3.0(9) . . . . ?
C33 C38 C37 C36 2.6(10) . . . . ?
C67 C68 C69 C70 -1.1(11) . . . . ?
C67 C72 C71 C70 1.5(11) . . . . ?
C18 C17 C22 C21 2.6(9) . . . . ?
C23 C24 C25 C31 60.7(8) . . . . ?
C23 C24 C25 C28 -60.1(8) . . . . ?
C23 C26 C27 C28 59.5(8) . . . . ?
C23 C26 C27 C32 -62.8(9) . . . . ?
C23 C29 C30 C31 -60.4(8) . . . . ?
C23 C29 C30 C32 62.2(9) . . . . ?
C12 C11 C16 C15 0.5(9) . . . . ?
C12 C13 C14 C15 -0.2(10) . . . . ?
C45 C46 C47 C54 61.8(8) . . . . ?
C45 C46 C47 C50 -61.0(8) . . . . ?
C45 C51 C52 C54 -59.6(8) . . . . ?
C45 C51 C52 C53 59.1(8) . . . . ?
C45 C48 C49 C53 -59.0(8) . . . . ?
C45 C48 C49 C50 59.3(9) . . . . ?
C61 P3 N3 Pd1 -116.9(3) . . . . ?
C61 P3 N3 C45 32.4(6) . . . . ?
C61 P3 C55 C56 -141.3(5) . . . . ?
C61 P3 C55 C60 42.9(6) . . . . ?
C61 C66 C65 C64 0.3(11) . . . . ?
C61 C62 C63 C64 3.0(11) . . . . ?
C34 C33 C38 C37 -4.0(9) . . . . ?
C34 C35 C36 C37 1.4(10) . . . . ?
C16 C11 C12 C13 0.6(9) . . . . ?
C16 C15 C14 C13 1.4(10) . . . . ?
C74 C73 C78 C77 -0.4(12) . . . . ?
C74 C75 C76 C77 1.6(14) . . . . ?
C39 P2 N2 Sc1 127.8(3) . . . . ?
C39 P2 N2 C23 -49.5(5) . . . . ?
C39 P2 C33 C34 129.8(5) . . . . ?
C39 P2 C33 C38 -52.6(5) . . . . ?
C39 C44 C43 C42 -1.5(13) . . . . ?
C39 C40 C41 C42 -2.3(12) . . . . ?
C2 C1 C7 C8 60.4(7) . . . . ?
C2 C1 C4 C5 -57.4(7) . . . . ?
C2 C3 C6 C5 60.8(8) . . . . ?
C46 C45 C51 C52 58.7(7) . . . . ?
C46 C45 C48 C49 -58.5(7) . . . . ?
C46 C47 C54 C52 -61.2(8) . . . . ?
C46 C47 C50 C49 61.0(8) . . . . ?
C55 P3 N3 Pd1 114.8(2) . . . . ?
C55 P3 N3 C45 -95.9(6) . . . . ?
C55 P3 C61 C66 -160.3(5) . . . . ?
C55 P3 C61 C62 20.5(7) . . . . ?
C55 C56 C57 C58 0.4(12) . . . . ?
C55 C60 C59 C58 0.6(13) . . . . ?
C35 C36 C37 C38 -1.3(10) . . . . ?
C24 C23 C26 C27 -57.0(8) . . . . ?
C24 C23 C29 C30 57.5(7) . . . . ?
C24 C25 C31 C30 -62.4(8) . . . . ?
C24 C25 C28 C27 61.1(9) . . . . ?
C44 C39 C40 C41 0.9(10) . . . . ?
C44 C43 C42 C41 -0.1(15) . . . . ?
C66 C61 C62 C63 0.2(10) . . . . ?
C62 C61 C66 C65 -1.8(10) . . . . ?
C68 C67 C72 C71 -1.0(10) . . . . ?
C68 C69 C70 C71 1.6(11) . . . . ?
C65 C64 C63 C62 -4.5(11) . . . . ?
C26 C23 C24 C25 57.8(7) . . . . ?
C26 C23 C29 C30 -60.1(7) . . . . ?
C26 C27 C28 C25 -60.4(8) . . . . ?
C26 C27 C32 C30 62.9(8) . . . . ?
C29 C23 C24 C25 -58.7(6) . . . . ?
C29 C23 C26 C27 60.4(8) . . . . ?
C29 C30 C31 C25 62.3(7) . . . . ?
C29 C30 C32 C27 -63.2(9) . . . . ?
C38 C33 C34 C35 4.3(9) . . . . ?
C7 C1 C2 C3 -59.7(7) . . . . ?
C7 C1 C4 C5 60.2(7) . . . . ?
C7 C8 C9 C5 -60.4(8) . . . . ?
C19 C20 C21 C22 -2.8(11) . . . . ?
C51 C45 C46 C47 -59.8(7) . . . . ?
C51 C45 C48 C49 59.2(7) . . . . ?
C47 C54 C52 C51 60.5(9) . . . . ?
C47 C54 C52 C53 -59.0(7) . . . . ?
C47 C50 C49 C48 -59.6(9) . . . . ?
C47 C50 C49 C53 58.3(8) . . . . ?
C56 C55 C60 C59 0.6(11) . . . . ?
C56 C57 C58 C59 0.9(13) . . . . ?
C22 C17 C18 C19 -3.3(9) . . . . ?
C14 C13 C12 C11 -0.8(9) . . . . ?
C63 C64 C65 C66 2.9(11) . . . . ?
C72 C67 C68 C69 0.8(10) . . . . ?
C48 C45 C46 C47 58.3(7) . . . . ?
C48 C45 C51 C52 -58.6(7) . . . . ?
C60 C55 C56 C57 -1.1(10) . . . . ?
C69 C70 C71 C72 -1.8(11) . . . . ?
C78 C73 C74 C75 0.0(11) . . . . ?
C78 C77 C76 C75 -1.9(14) . . . . ?
C40 C39 C44 C43 1.0(10) . . . . ?
C40 C41 C42 C43 1.9(14) . . . . ?
C10 C8 C9 C5 59.5(7) . . . . ?
C10 C3 C6 C5 -60.3(8) . . . . ?
C4 C1 C2 C3 58.7(7) . . . . ?
C4 C1 C7 C8 -57.8(7) . . . . ?
C4 C5 C6 C3 -59.1(8) . . . . ?
C21 C20 C19 C18 2.0(11) . . . . ?
C54 C47 C50 C49 -60.3(8) . . . . ?
C8 C10 C3 C2 -60.9(8) . . . . ?
C8 C10 C3 C6 59.5(7) . . . . ?
C8 C9 C5 C4 60.1(8) . . . . ?
C8 C9 C5 C6 -58.2(8) . . . . ?
C3 C10 C8 C7 61.3(8) . . . . ?
C3 C10 C8 C9 -59.3(7) . . . . ?
C9 C5 C6 C3 57.9(8) . . . . ?
C57 C58 C59 C60 -1.4(14) . . . . ?
C52 C53 C49 C48 59.1(8) . . . . ?
C52 C53 C49 C50 -59.7(8) . . . . ?
C31 C30 C32 C27 58.8(8) . . . . ?
C31 C25 C28 C27 -59.0(8) . . . . ?
C50 C47 C54 C52 60.7(7) . . . . ?
C28 C27 C32 C30 -59.2(8) . . . . ?
C28 C25 C31 C30 58.6(7) . . . . ?
C49 C53 C52 C51 -60.0(8) . . . . ?
C49 C53 C52 C54 60.2(7) . . . . ?
C32 C30 C31 C25 -58.8(7) . . . . ?
C32 C27 C28 C25 60.2(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 600.4 77.7 ?
2 0.000 0.500 0.000 600.4 77.7 ?
3 0.467 0.660 0.540 32.7 0.7 ?
4 0.467 0.840 0.040 32.7 0.7 ?
5 0.533 0.160 0.960 32.7 0.7 ?
6 0.533 0.340 0.460 32.7 0.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_a_a                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note
RESPONSE: These low angle reflections are probably missing due to the
 beam stop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2171039'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2020-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C66 H75 N3 P3 Pd1 Sc1)'
_chemical_formula_sum            'C66 H75 N3 P3 Pd Sc'
_chemical_formula_weight         1154.57
_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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-z, x+1/2, -y+1/2'
'y, z, x'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'-z, -x, -y'
'z-1/2, x, -y-1/2'
'-z-1/2, x-1/2, y'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'-y-1/2, z-1/2, x'
'y, -z-1/2, x-1/2'
'y-1/2, z, -x-1/2'

_cell_length_a                   23.4731(4)
_cell_length_b                   23.4731(4)
_cell_length_c                   23.4731(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12933.4(7)
_cell_formula_units_Z            7.99992
_cell_measurement_reflns_used    8245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.320
_cell_measurement_theta_min      2.454
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1024 before and 0.0697 after correction. The Ratio of minimum to maximum transmission is 0.6636. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4832
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1761
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            90202
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.503
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2155
_reflns_number_total             3813
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         3813
_refine_ls_number_restraints     2420
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      0.845
_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)+(0.0757P)²+46.5462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.2000
_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
 C3-C0AA = C4-C10 = C4-C2
 1.54 with sigma of 0.01
 C0AB-C6A = C6A-C10A
 1.54 with sigma of 0.02
 C0AB-C3A = C3A-C2A
 1.54 with sigma of 0.02
 C0AB-C7A = C7A-C8A
 1.54 with sigma of 0.02
 C8A-C9A = C9A-C10A
 1.54 with sigma of 0.02
 C8A-C5A = C5A-C2A
 1.54 with sigma of 0.02
 C2A-C4A = C4A-C10A
 1.54 with sigma of 0.02
 C4A-C2A = C2A-C5A
 1.54 with sigma of 0.02
 C4A-C10A = C10A-C6A
 1.54 with sigma of 0.02
 C6A-C10A = C10A-C9A
 1.54 with sigma of 0.02
 C0AA-C3 = C3-C2
 1.54 with sigma of 0.02
 C0AA-C6 = C6-C10
 1.54 with sigma of 0.02
 C0AA-C7 = C7-C8
 1.54 with sigma of 0.02
 C9-C10 = C10-C4
 1.54 with sigma of 0.02
 C9-C8 = C8-C5
 1.54 with sigma of 0.02
 C5-C2 = C2-C4
 1.54 with sigma of 0.02
 C5-C2 = C2-C3
 1.54 with sigma of 0.02
 C3-C2 = C2-C4
 1.54 with sigma of 0.02
 C0AB-C10A
 2.515 with sigma of 0.04
 C0AB-C2A
 2.515 with sigma of 0.04
 C0AB-C8A
 2.515 with sigma of 0.04
 C8A-C10A
 2.515 with sigma of 0.04
 C8A-C2A
 2.515 with sigma of 0.04
 C2A-C10A
 2.515 with sigma of 0.04
 C4A-C5A
 2.515 with sigma of 0.04
 C4A-C6A
 2.515 with sigma of 0.04
 C6A-C9A
 2.515 with sigma of 0.04
 C0AA-C2
 2.515 with sigma of 0.04
 C0AA-C10
 2.515 with sigma of 0.04
 C0AA-C8
 2.515 with sigma of 0.04
 C9-C4
 2.515 with sigma of 0.04
 C9-C5
 2.515 with sigma of 0.04
 C5-C4
 2.515 with sigma of 0.04
 C5-C3
 2.515 with sigma of 0.04
 C3-C4
 2.515 with sigma of 0.04
 Sc1-N1A \\sim Sc1-N1
 with sigma of 0.02
 P1A-N1A \\sim P1-N1
 with sigma of 0.02
 Pd1-P1A \\sim Pd1-P1
 with sigma of 0.02
 N1A-C0AB \\sim N1-C0AA
 with sigma of 0.02
 P1A-C22A \\sim P1A-C18A
 with sigma of 0.02
 C11-C17 \\sim C11A-C17A
 with sigma of 0.02
 N1A-C17A \\sim N1-C17
 with sigma of 0.02
 P1A-C12A \\sim P1A-C16A
 with sigma of 0.02
3. Restrained planarity
 P1A, C17A, C22A, C21A, C20A, C18A, C19A
 with sigma of 0.1
 P1A, C11A, C16A, C15A, C14A, C13A, C12A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C11 \\sim C16 \\sim C15 \\sim C14 \\sim C13 \\sim C12 \\sim C6 \\sim C3 \\sim
C7 \\sim C4 \\sim C0AA \\sim C8 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim
C21 \\sim C22 \\sim C10 \\sim C2 \\sim C9 \\sim C5 \\sim C11A \\sim C16A \\sim
C15A \\sim C14A \\sim C13A \\sim C12A \\sim C17A \\sim C18A \\sim C19A \\sim
C20A \\sim C21A \\sim C22A \\sim C6A \\sim C3A \\sim C7A \\sim C4A \\sim C0AB
\\sim C8A \\sim C10A \\sim C2A \\sim C9A \\sim C5A: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 Pd1, P1, Sc1, N1, C11, C17, C0AA, C16, C12, C18, C22, C6, C3, C7, C15, C13,
 C19, C21, C10, C2, C8, C14, C20, C4, C9, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Pd1, P1A, Sc1, N1A, C11A, C17A, C16A, C12A, C18A, C22A, C15A, C13A, C19A,
 C21A, C14A, C20A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(P1A)=Sof(N1A)=Sof(C11A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(C17A)=Sof(C18A)=
 Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=
 Sof(C22A)=Sof(H22A)=1-FVAR(1)
 Sof(P1)=Sof(N1)=Sof(C11)=Sof(C16)=Sof(H16)=Sof(C15)=Sof(H15)=Sof(C14)=
 Sof(H14)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=Sof(C17)=Sof(C18)=Sof(H18)=
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C0AB)=Sof(C8A)=Sof(H8A)=Sof(C10A)=
 Sof(H10A)=Sof(C2A)=Sof(H2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C5A)=Sof(H5AA)=
 Sof(H5AB)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C0AA)=Sof(C8)=Sof(H8)=Sof(C10)=Sof(H10)=Sof(C2)=
 Sof(H2)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C8(H8), C10(H10), C2(H2), C8A(H8A), C10A(H10A), C2A(H2A)
7.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B), C7(H7A,H7B), C4(H4A,H4B), C9(H9A,H9B), C5(H5A,H5B),
 C6A(H6AA,H6AB), C3A(H3AA,H3AB), C7A(H7AA,H7AB), C4A(H4AA,H4AB), C9A(H9AA,H9AB),
  C5A(H5AA,H5AB)
7.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C16A(H16A), C15A(H15A), C14A(H14A), C13A(H13A),
 C12A(H12A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A)
7.d Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12), C17(C18,C19,C20,C21,C22), C11A(C16A,C15A,C14A,C13A,
 C12A), C17A(C18A,C19A,C20A,C21A,C22A)
;
_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
Pd1 Pd 0.86639(2) 0.63361(2) 0.36639(2) 0.0443(3) Uani 1 3 d DS TU P . .
Sc1 Sc 0.80658(5) 0.69342(5) 0.30658(5) 0.0361(5) Uani 1 3 d DS TU P . .
P1 P 0.80673(8) 0.69235(8) 0.42740(8) 0.0419(6) Uani 0.875(3) 1 d D U . A 1
N1 N 0.7625(3) 0.7204(3) 0.3796(2) 0.0450(14) Uani 0.875(3) 1 d D U . A 1
C11 C 0.7696(2) 0.6575(2) 0.48771(19) 0.0590(12) Uani 0.875(3) 1 d D U . A 1
C16 C 0.7518(3) 0.68643(17) 0.5362(2) 0.0615(13) Uani 0.875(3) 1 d G U . A 1
H16 H 0.758297 0.725370 0.539524 0.074 Uiso 0.875(3) 1 calc R . . A 1
C15 C 0.7242(3) 0.6572(2) 0.57965(19) 0.0645(14) Uani 0.875(3) 1 d G U . A 1
H15 H 0.712230 0.676565 0.612081 0.077 Uiso 0.875(3) 1 calc R . . A 1
C14 C 0.7144(2) 0.5990(2) 0.5747(2) 0.0690(14) Uani 0.875(3) 1 d G U . A 1
H14 H 0.695977 0.579432 0.603744 0.083 Uiso 0.875(3) 1 calc R . . A 1
C13 C 0.7323(3) 0.57004(18) 0.5262(2) 0.0684(14) Uani 0.875(3) 1 d G U . A 1
H13 H 0.725789 0.531102 0.522848 0.082 Uiso 0.875(3) 1 calc R . . A 1
C12 C 0.7599(2) 0.5993(2) 0.48272(19) 0.0641(13) Uani 0.875(3) 1 d G U . A 1
H12 H 0.771856 0.579906 0.450290 0.077 Uiso 0.875(3) 1 calc R . . A 1
C6 C 0.6638(8) 0.7054(9) 0.4172(9) 0.0627(12) Uani 0.50(3) 1 d D U . A 1
H6A H 0.676789 0.699058 0.455888 0.075 Uiso 0.50(3) 1 calc R . . A 1
H6B H 0.664732 0.669220 0.397172 0.075 Uiso 0.50(3) 1 calc R . . A 1
C3 C 0.7088(7) 0.8052(8) 0.4190(9) 0.0630(13) Uani 0.50(3) 1 d D U . A 1
H3A H 0.727086 0.833374 0.394929 0.076 Uiso 0.50(3) 1 calc R . . A 1
H3B H 0.731584 0.800334 0.453116 0.076 Uiso 0.50(3) 1 calc R . . A 1
C7 C 0.6848(8) 0.7713(10) 0.3282(9) 0.0629(14) Uani 0.50(3) 1 d D U . A 1
H7A H 0.686070 0.741156 0.299960 0.075 Uiso 0.50(3) 1 calc R . . A 1
H7B H 0.709897 0.801814 0.315976 0.075 Uiso 0.50(3) 1 calc R . . A 1
C4 C 0.6058(7) 0.7805(9) 0.4571(7) 0.0641(14) Uani 0.50(3) 1 d D U . A 1
H4A H 0.617598 0.768173 0.494710 0.077 Uiso 0.50(3) 1 calc R . . A 1
H4B H 0.568430 0.797779 0.460472 0.077 Uiso 0.50(3) 1 calc R . . A 1
C0AA C 0.7035(8) 0.7484(8) 0.3871(9) 0.0607(12) Uani 0.50(3) 1 d D U . A 1
C8 C 0.6221(7) 0.7941(8) 0.3352(8) 0.0631(14) Uani 0.50(3) 1 d D U . A 1
H8 H 0.607307 0.806857 0.298252 0.076 Uiso 0.50(3) 1 calc R . . A 1
C17 C 0.8452(2) 0.7491(2) 0.4665(2) 0.0599(13) Uani 0.875(3) 1 d D U . A 1
C18 C 0.8515(2) 0.8027(2) 0.4422(2) 0.0661(15) Uani 0.875(3) 1 d G U . A 1
H18 H 0.831988 0.811844 0.408943 0.079 Uiso 0.875(3) 1 calc R . . A 1
C19 C 0.8870(3) 0.8427(2) 0.4676(3) 0.0769(18) Uani 0.875(3) 1 d G U . A 1
H19 H 0.891232 0.878612 0.451378 0.092 Uiso 0.875(3) 1 calc R . . A 1
C20 C 0.9162(3) 0.8291(2) 0.5173(3) 0.0792(19) Uani 0.875(3) 1 d G U . A 1
H20 H 0.939905 0.855854 0.534334 0.095 Uiso 0.875(3) 1 calc R . . A 1
C21 C 0.9098(2) 0.7755(3) 0.5416(2) 0.0752(17) Uani 0.875(3) 1 d G U . A 1
H21 H 0.929332 0.766328 0.574855 0.090 Uiso 0.875(3) 1 calc R . . A 1
C22 C 0.8743(3) 0.7354(2) 0.5162(2) 0.0657(15) Uani 0.875(3) 1 d G U . A 1
H22 H 0.870088 0.699560 0.532421 0.079 Uiso 0.875(3) 1 calc R . . A 1
C10 C 0.6021(8) 0.7290(8) 0.4179(7) 0.0635(13) Uani 0.50(3) 1 d D U . A 1
H10 H 0.575781 0.700579 0.433503 0.076 Uiso 0.50(3) 1 calc R . . A 1
C2 C 0.6480(6) 0.8249(7) 0.4349(8) 0.0634(14) Uani 0.50(3) 1 d D U . A 1
H2 H 0.649979 0.857095 0.461363 0.076 Uiso 0.50(3) 1 calc R . . A 1
C9 C 0.5820(10) 0.7489(9) 0.3609(8) 0.0640(14) Uani 0.50(3) 1 d D U . A 1
H9A H 0.544084 0.764943 0.364753 0.077 Uiso 0.50(3) 1 calc R . . A 1
H9B H 0.579613 0.716639 0.335258 0.077 Uiso 0.50(3) 1 calc R . . A 1
C5 C 0.6270(8) 0.8454(7) 0.3764(9) 0.0638(14) Uani 0.50(3) 1 d D U . A 1
H5A H 0.653487 0.873170 0.360988 0.077 Uiso 0.50(3) 1 calc R . . A 1
H5B H 0.590124 0.863676 0.380407 0.077 Uiso 0.50(3) 1 calc R . . A 1
P1A P 0.7720(5) 0.6349(6) 0.4081(5) 0.044(3) Uani 0.125(3) 1 d D U . A 2
N1A N 0.7439(13) 0.6902(14) 0.3707(11) 0.052(5) Uani 0.125(3) 1 d D U . A 2
C11A C 0.7342(9) 0.5671(10) 0.4018(7) 0.0628(19) Uani 0.125(3) 1 d D U . A 2
C16A C 0.6931(13) 0.5601(13) 0.3597(11) 0.063(2) Uani 0.125(3) 1 d DG U . A 2
H16A H 0.684793 0.590006 0.335097 0.075 Uiso 0.125(3) 1 calc R . . A 2
C15A C 0.6646(14) 0.5085(14) 0.3545(14) 0.063(3) Uani 0.125(3) 1 d G U . A 2
H15A H 0.637079 0.503893 0.326345 0.075 Uiso 0.125(3) 1 calc R . . A 2
C14A C 0.6771(14) 0.4639(12) 0.3913(15) 0.062(3) Uani 0.125(3) 1 d G U . A 2
H14A H 0.657925 0.429374 0.387834 0.075 Uiso 0.125(3) 1 calc R . . A 2
C13A C 0.7181(16) 0.4708(11) 0.4334(15) 0.064(2) Uani 0.125(3) 1 d G U . A 2
H13A H 0.726483 0.440967 0.458076 0.076 Uiso 0.125(3) 1 calc R . . A 2
C12A C 0.7467(13) 0.5224(11) 0.4387(11) 0.063(2) Uani 0.125(3) 1 d DG U . A 2
H12A H 0.774198 0.527079 0.466829 0.076 Uiso 0.125(3) 1 calc R . . A 2
C17A C 0.7619(8) 0.6513(8) 0.4853(8) 0.0628(14) Uani 0.125(3) 1 d D U . A 2
C18A C 0.7189(12) 0.6247(14) 0.5162(10) 0.0639(16) Uani 0.125(3) 1 d DG U . A 2
H18A H 0.695172 0.598357 0.498491 0.077 Uiso 0.125(3) 1 calc R . . A 2
C19A C 0.7114(15) 0.6375(17) 0.5735(10) 0.0638(18) Uani 0.125(3) 1 d G U . A 2
H19A H 0.682607 0.619684 0.594177 0.077 Uiso 0.125(3) 1 calc R . . A 2
C20A C 0.7468(16) 0.6769(15) 0.6000(9) 0.0646(18) Uani 0.125(3) 1 d G U . A 2
H20A H 0.741759 0.685404 0.638341 0.078 Uiso 0.125(3) 1 calc R . . A 2
C21A C 0.7898(16) 0.7035(15) 0.5691(11) 0.0650(16) Uani 0.125(3) 1 d G U . A 2
H21A H 0.813477 0.729797 0.586821 0.078 Uiso 0.125(3) 1 calc R . . A 2
C22A C 0.7973(12) 0.6907(12) 0.5118(10) 0.0649(15) Uani 0.125(3) 1 d DG U . A 2
H22A H 0.826042 0.708471 0.491134 0.078 Uiso 0.125(3) 1 calc R . . A 2
C6A C 0.6558(8) 0.7076(9) 0.4062(9) 0.0638(14) Uani 0.50(3) 1 d D U . A 2
H6AA H 0.665047 0.689737 0.442338 0.077 Uiso 0.50(3) 1 calc R . . A 2
H6AB H 0.649684 0.677584 0.378482 0.077 Uiso 0.50(3) 1 calc R . . A 2
C3A C 0.7066(8) 0.7954(9) 0.4281(9) 0.0641(14) Uani 0.50(3) 1 d D U . A 2
H3AA H 0.741158 0.817433 0.422712 0.077 Uiso 0.50(3) 1 calc R . . A 2
H3AB H 0.706161 0.781554 0.466982 0.077 Uiso 0.50(3) 1 calc R . . A 2
C7A C 0.6834(9) 0.7543(10) 0.3260(8) 0.0632(16) Uani 0.50(3) 1 d D U . A 2
H7AA H 0.712757 0.772558 0.303317 0.076 Uiso 0.50(3) 1 calc R . . A 2
H7AB H 0.675343 0.717607 0.308852 0.076 Uiso 0.50(3) 1 calc R . . A 2
C4A C 0.6094(8) 0.7975(8) 0.4470(8) 0.0637(16) Uani 0.50(3) 1 d D U . A 2
H4AA H 0.573901 0.818543 0.449800 0.076 Uiso 0.50(3) 1 calc R . . A 2
H4AB H 0.621823 0.788185 0.485323 0.076 Uiso 0.50(3) 1 calc R . . A 2
C0AB C 0.7066(8) 0.7447(8) 0.3869(9) 0.0610(14) Uani 0.50(3) 1 d D U . A 2
C8A C 0.6294(8) 0.7909(8) 0.3235(8) 0.0636(16) Uani 0.50(3) 1 d D U . A 2
H8A H 0.619475 0.799310 0.283856 0.076 Uiso 0.50(3) 1 calc R . . A 2
C10A C 0.5998(7) 0.7427(8) 0.4130(7) 0.0629(16) Uani 0.50(3) 1 d D U . A 2
H10A H 0.570207 0.719383 0.431021 0.076 Uiso 0.50(3) 1 calc R . . A 2
C2A C 0.6541(7) 0.8341(8) 0.4180(8) 0.0636(16) Uani 0.50(3) 1 d D U . A 2
H2A H 0.658705 0.870303 0.438313 0.076 Uiso 0.50(3) 1 calc R . . A 2
C9A C 0.5826(9) 0.7580(10) 0.3513(8) 0.0640(16) Uani 0.50(3) 1 d D U . A 2
H9AA H 0.575185 0.723465 0.329851 0.077 Uiso 0.50(3) 1 calc R . . A 2
H9AB H 0.547985 0.780619 0.351670 0.077 Uiso 0.50(3) 1 calc R . . A 2
C5A C 0.6358(8) 0.8450(7) 0.3566(9) 0.0640(16) Uani 0.50(3) 1 d D U . A 2
H5AA H 0.599877 0.865360 0.356485 0.077 Uiso 0.50(3) 1 calc R . . A 2
H5AB H 0.663998 0.868941 0.338033 0.077 Uiso 0.50(3) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Sc1 2.432(2) . ?
Pd1 P1 2.4316(19) . ?
Pd1 P1 2.4316(19) 7_566 ?
Pd1 P1 2.4316(19) 12_664 ?
Pd1 P1A 2.422(11) 12_664 ?
Pd1 P1A 2.422(11) . ?
Pd1 P1A 2.422(11) 7_566 ?
Sc1 P1 2.836(2) 12_664 ?
Sc1 P1 2.836(2) . ?
Sc1 P1 2.836(2) 7_566 ?
Sc1 N1 2.100(6) 7_566 ?
Sc1 N1 2.100(6) 12_664 ?
Sc1 N1 2.100(6) . ?
Sc1 P1A 2.867(12) 12_664 ?
Sc1 P1A 2.867(12) 7_566 ?
Sc1 N1A 2.105(19) . ?
Sc1 N1A 2.105(18) 12_664 ?
Sc1 N1A 2.105(19) 7_566 ?
P1 N1 1.665(6) . ?
P1 C11 1.853(4) . ?
P1 C17 1.852(5) . ?
N1 C0AA 1.542(16) . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C0AA 1.545(16) . ?
C6 C10 1.551(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C0AA 1.533(9) . ?
C3 C2 1.546(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C0AA 1.549(16) . ?
C7 C8 1.576(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C10 1.523(9) . ?
C4 C2 1.528(8) . ?
C8 H8 0.9800 . ?
C8 C9 1.541(16) . ?
C8 C5 1.549(16) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C10 H10 0.9800 . ?
C10 C9 1.492(15) . ?
C2 H2 0.9800 . ?
C2 C5 1.537(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
P1A N1A 1.700(18) . ?
P1A C11A 1.83(3) . ?
P1A C17A 1.87(2) . ?
N1A C0AB 1.60(2) . ?
C11A C16A 1.3900 . ?
C11A C12A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9300 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9300 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C0AB 1.544(16) . ?
C6A C10A 1.559(11) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C0AB 1.533(15) . ?
C3A C2A 1.549(15) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C0AB 1.548(16) . ?
C7A C8A 1.532(15) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C10A 1.532(12) . ?
C4A C2A 1.519(12) . ?
C8A H8A 0.9800 . ?
C8A C9A 1.492(16) . ?
C8A C5A 1.496(16) . ?
C10A H10A 0.9800 . ?
C10A C9A 1.547(12) . ?
C2A H2A 0.9800 . ?
C2A C5A 1.525(12) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?

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
Sc1 Pd1 P1 71.34(5) . 7_566 ?
Sc1 Pd1 P1 71.35(5) . . ?
Sc1 Pd1 P1 71.34(5) . 12_664 ?
P1 Pd1 P1 110.27(5) 12_664 7_566 ?
P1 Pd1 P1 110.27(5) 12_664 . ?
P1 Pd1 P1 110.28(5) 7_566 . ?
P1A Pd1 Sc1 72.4(3) 12_664 . ?
P1A Pd1 Sc1 72.4(3) . . ?
P1A Pd1 Sc1 72.4(3) 7_566 . ?
P1A Pd1 P1 39.5(3) 12_664 12_664 ?
P1A Pd1 P1 73.8(3) . 12_664 ?
P1A Pd1 P1 139.5(3) 7_566 12_664 ?
P1A Pd1 P1 73.8(3) 12_664 7_566 ?
P1A Pd1 P1 39.5(3) 7_566 7_566 ?
P1A Pd1 P1 139.5(3) . 7_566 ?
P1A Pd1 P1A 111.3(3) . 7_566 ?
P1A Pd1 P1A 111.3(3) 12_664 7_566 ?
P1A Pd1 P1A 111.3(3) . 12_664 ?
Pd1 Sc1 P1 54.33(5) . 12_664 ?
Pd1 Sc1 P1 54.33(5) . . ?
Pd1 Sc1 P1 54.33(5) . 7_566 ?
Pd1 Sc1 P1A 53.6(2) . 7_566 ?
Pd1 Sc1 P1A 53.6(2) . 12_664 ?
P1 Sc1 P1 89.42(7) 7_566 . ?
P1 Sc1 P1 89.42(7) 12_664 . ?
P1 Sc1 P1 89.42(7) 7_566 12_664 ?
P1 Sc1 P1A 61.5(3) . 7_566 ?
P1 Sc1 P1A 33.4(3) 7_566 7_566 ?
P1 Sc1 P1A 33.4(3) 12_664 12_664 ?
P1 Sc1 P1A 61.5(3) 7_566 12_664 ?
P1 Sc1 P1A 106.0(2) 12_664 7_566 ?
P1 Sc1 P1A 106.0(2) . 12_664 ?
N1 Sc1 Pd1 89.29(17) 7_566 . ?
N1 Sc1 Pd1 89.29(17) 12_664 . ?
N1 Sc1 Pd1 89.29(17) . . ?
N1 Sc1 P1 119.10(18) 7_566 12_664 ?
N1 Sc1 P1 107.74(18) 12_664 7_566 ?
N1 Sc1 P1 35.64(16) 7_566 7_566 ?
N1 Sc1 P1 119.09(18) . 7_566 ?
N1 Sc1 P1 107.74(18) . 12_664 ?
N1 Sc1 P1 35.64(16) 12_664 12_664 ?
N1 Sc1 P1 119.10(18) 12_664 . ?
N1 Sc1 P1 107.74(18) 7_566 . ?
N1 Sc1 P1 35.63(16) . . ?
N1 Sc1 N1 119.984(7) . 7_566 ?
N1 Sc1 N1 119.985(7) 12_664 7_566 ?
N1 Sc1 N1 119.985(7) . 12_664 ?
N1 Sc1 P1A 135.9(3) . 12_664 ?
N1 Sc1 P1A 47.7(3) 12_664 12_664 ?
N1 Sc1 P1A 47.7(3) 7_566 7_566 ?
N1 Sc1 P1A 86.2(3) . 7_566 ?
N1 Sc1 P1A 135.9(3) 12_664 7_566 ?
N1 Sc1 P1A 86.2(3) 7_566 12_664 ?
N1 Sc1 N1A 143.4(11) . 12_664 ?
N1 Sc1 N1A 23.5(11) 12_664 12_664 ?
N1 Sc1 N1A 23.5(11) 7_566 7_566 ?
N1 Sc1 N1A 96.5(11) 7_566 12_664 ?
N1 Sc1 N1A 143.4(11) 12_664 7_566 ?
N1 Sc1 N1A 96.5(11) . 7_566 ?
P1A Sc1 P1A 88.4(3) 7_566 12_664 ?
N1A Sc1 Pd1 88.3(6) . . ?
N1A Sc1 Pd1 88.3(6) 7_566 . ?
N1A Sc1 Pd1 88.3(6) 12_664 . ?
N1A Sc1 P1 44.4(10) 12_664 12_664 ?
N1A Sc1 P1 133.8(9) . 7_566 ?
N1A Sc1 P1 88.3(9) . 12_664 ?
N1A Sc1 P1 88.3(9) 12_664 7_566 ?
N1A Sc1 P1 133.8(9) 7_566 12_664 ?
N1A Sc1 P1 44.4(10) 7_566 7_566 ?
N1A Sc1 P1A 104.4(11) 7_566 12_664 ?
N1A Sc1 P1A 120.5(8) 12_664 7_566 ?
N1A Sc1 P1A 36.0(5) 7_566 7_566 ?
N1A Sc1 P1A 36.0(5) 12_664 12_664 ?
N1A Sc1 P1A 104.4(11) . 7_566 ?
N1A Sc1 P1A 120.5(8) . 12_664 ?
N1A Sc1 N1A 119.91(6) 7_566 12_664 ?
N1A Sc1 N1A 119.91(6) 12_664 . ?
N1A Sc1 N1A 119.91(6) 7_566 . ?
Pd1 P1 Sc1 54.33(6) . . ?
N1 P1 Pd1 100.7(2) . . ?
N1 P1 Sc1 47.3(2) . . ?
N1 P1 C11 113.4(3) . . ?
N1 P1 C17 110.7(3) . . ?
C11 P1 Pd1 118.05(19) . . ?
C11 P1 Sc1 140.1(2) . . ?
C17 P1 Pd1 114.8(2) . . ?
C17 P1 Sc1 119.31(19) . . ?
C17 P1 C11 99.7(3) . . ?
P1 N1 Sc1 97.1(3) . . ?
C0AA N1 Sc1 131.7(8) . . ?
C0AA N1 P1 130.6(9) . . ?
C16 C11 P1 123.5(3) . . ?
C16 C11 C12 120.0 . . ?
C12 C11 P1 116.6(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
H6A C6 H6B 108.2 . . ?
C0AA C6 H6A 109.8 . . ?
C0AA C6 H6B 109.8 . . ?
C0AA C6 C10 109.6(14) . . ?
C10 C6 H6A 109.8 . . ?
C10 C6 H6B 109.8 . . ?
H3A C3 H3B 108.5 . . ?
C0AA C3 H3A 110.2 . . ?
C0AA C3 H3B 110.2 . . ?
C0AA C3 C2 107.7(12) . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H7A C7 H7B 108.6 . . ?
C0AA C7 H7A 110.4 . . ?
C0AA C7 H7B 110.4 . . ?
C0AA C7 C8 106.9(14) . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.4 . . ?
H4A C4 H4B 107.9 . . ?
C10 C4 H4A 109.2 . . ?
C10 C4 H4B 109.2 . . ?
C10 C4 C2 111.9(13) . . ?
C2 C4 H4A 109.2 . . ?
C2 C4 H4B 109.2 . . ?
N1 C0AA C6 108.4(14) . . ?
N1 C0AA C7 107.5(13) . . ?
C6 C0AA C7 117.6(17) . . ?
C3 C0AA N1 110.8(13) . . ?
C3 C0AA C6 113.2(16) . . ?
C3 C0AA C7 99.0(16) . . ?
C7 C8 H8 110.0 . . ?
C9 C8 C7 112.2(17) . . ?
C9 C8 H8 110.0 . . ?
C9 C8 C5 109.6(13) . . ?
C5 C8 C7 105.0(13) . . ?
C5 C8 H8 110.0 . . ?
C18 C17 P1 120.0(3) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 P1 119.3(3) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C6 C10 H10 110.5 . . ?
C4 C10 C6 103.7(15) . . ?
C4 C10 H10 110.5 . . ?
C9 C10 C6 113.5(15) . . ?
C9 C10 C4 108.0(13) . . ?
C9 C10 H10 110.5 . . ?
C3 C2 H2 109.9 . . ?
C4 C2 C3 118.4(14) . . ?
C4 C2 H2 109.9 . . ?
C4 C2 C5 108.1(11) . . ?
C5 C2 C3 100.1(13) . . ?
C5 C2 H2 109.9 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 C8 112.0(15) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C8 C5 H5A 109.7 . . ?
C8 C5 H5B 109.7 . . ?
C2 C5 C8 109.7(13) . . ?
C2 C5 H5A 109.7 . . ?
C2 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
Pd1 P1A Sc1 53.9(2) . . ?
N1A P1A Pd1 99.0(10) . . ?
N1A P1A Sc1 46.8(7) . . ?
N1A P1A C11A 115.8(17) . . ?
N1A P1A C17A 107.2(11) . . ?
C11A P1A Pd1 113.6(7) . . ?
C11A P1A Sc1 119.2(7) . . ?
C11A P1A C17A 101.2(8) . . ?
C17A P1A Pd1 120.8(7) . . ?
C17A P1A Sc1 138.1(7) . . ?
P1A N1A Sc1 97.2(10) . . ?
C0AB N1A Sc1 121.7(16) . . ?
C0AB N1A P1A 134.5(17) . . ?
C16A C11A P1A 119.7(7) . . ?
C16A C11A C12A 120.0 . . ?
C12A C11A P1A 120.3(7) . . ?
C11A C16A H16A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C18A C17A P1A 120.4(7) . . ?
C18A C17A C22A 120.0 . . ?
C22A C17A P1A 119.6(7) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
H6AA C6A H6AB 107.8 . . ?
C0AB C6A H6AA 109.1 . . ?
C0AB C6A H6AB 109.1 . . ?
C0AB C6A C10A 112.6(14) . . ?
C10A C6A H6AA 109.1 . . ?
C10A C6A H6AB 109.1 . . ?
H3AA C3A H3AB 108.0 . . ?
C0AB C3A H3AA 109.4 . . ?
C0AB C3A H3AB 109.4 . . ?
C0AB C3A C2A 111.1(14) . . ?
C2A C3A H3AA 109.4 . . ?
C2A C3A H3AB 109.4 . . ?
H7AA C7A H7AB 107.6 . . ?
C0AB C7A H7AA 108.7 . . ?
C0AB C7A H7AB 108.7 . . ?
C8A C7A H7AA 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
C8A C7A C0AB 114.1(14) . . ?
H4AA C4A H4AB 108.2 . . ?
C10A C4A H4AA 109.7 . . ?
C10A C4A H4AB 109.7 . . ?
C2A C4A H4AA 109.7 . . ?
C2A C4A H4AB 109.7 . . ?
C2A C4A C10A 110.0(12) . . ?
C6A C0AB N1A 92.4(17) . . ?
C6A C0AB C7A 94.7(18) . . ?
C3A C0AB N1A 141(2) . . ?
C3A C0AB C6A 104.7(16) . . ?
C3A C0AB C7A 117.9(16) . . ?
C7A C0AB N1A 95.1(15) . . ?
C7A C8A H8A 110.2 . . ?
C9A C8A C7A 107.7(17) . . ?
C9A C8A H8A 110.2 . . ?
C9A C8A C5A 106.7(14) . . ?
C5A C8A C7A 111.8(15) . . ?
C5A C8A H8A 110.2 . . ?
C6A C10A H10A 110.4 . . ?
C4A C10A C6A 112.0(14) . . ?
C4A C10A H10A 110.4 . . ?
C4A C10A C9A 109.3(13) . . ?
C9A C10A C6A 104.3(13) . . ?
C9A C10A H10A 110.4 . . ?
C3A C2A H2A 110.3 . . ?
C4A C2A C3A 98.6(16) . . ?
C4A C2A H2A 110.3 . . ?
C4A C2A C5A 109.0(12) . . ?
C5A C2A C3A 117.8(14) . . ?
C5A C2A H2A 110.3 . . ?
C8A C9A C10A 109.7(14) . . ?
C8A C9A H9AA 109.7 . . ?
C8A C9A H9AB 109.7 . . ?
C10A C9A H9AA 109.7 . . ?
C10A C9A H9AB 109.7 . . ?
H9AA C9A H9AB 108.2 . . ?
C8A C5A C2A 112.1(13) . . ?
C8A C5A H5AA 109.2 . . ?
C8A C5A H5AB 109.2 . . ?
C2A C5A H5AA 109.2 . . ?
C2A C5A H5AB 109.2 . . ?
H5AA C5A H5AB 107.9 . . ?

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
Pd1 P1 N1 Sc1 -10.5(3) . . . . ?
Pd1 P1 N1 C0AA 160.9(11) . . . . ?
Pd1 P1 C11 C16 156.2(3) . . . . ?
Pd1 P1 C11 C12 -23.8(4) . . . . ?
Pd1 P1 C17 C18 90.1(3) . . . . ?
Pd1 P1 C17 C22 -80.9(3) . . . . ?
Pd1 P1A N1A Sc1 14.9(16) . . . . ?
Pd1 P1A N1A C0AB -135(3) . . . . ?
Pd1 P1A C11A C16A -100.7(15) . . . . ?
Pd1 P1A C11A C12A 78.9(15) . . . . ?
Pd1 P1A C17A C18A -145.4(16) . . . . ?
Pd1 P1A C17A C22A 35.2(16) . . . . ?
Sc1 P1 N1 C0AA 171.5(13) . . . . ?
Sc1 P1 C11 C16 -136.9(3) . . . . ?
Sc1 P1 C11 C12 43.1(5) . . . . ?
Sc1 P1 C17 C18 28.6(4) . . . . ?
Sc1 P1 C17 C22 -142.4(3) . . . . ?
Sc1 N1 C0AA C6 111.8(15) . . . . ?
Sc1 N1 C0AA C3 -123.4(13) . . . . ?
Sc1 N1 C0AA C7 -16(2) . . . . ?
Sc1 P1A N1A C0AB -150(5) . . . . ?
Sc1 P1A C11A C16A -40.1(15) . . . . ?
Sc1 P1A C11A C12A 139.4(15) . . . . ?
Sc1 P1A C17A C18A 145.9(17) . . . . ?
Sc1 P1A C17A C22A -33.6(18) . . . . ?
Sc1 N1A C0AB C6A 152(2) . . . . ?
Sc1 N1A C0AB C3A -92(3) . . . . ?
Sc1 N1A C0AB C7A 57(3) . . . . ?
P1 N1 C0AA C6 -56.8(18) . . . . ?
P1 N1 C0AA C3 68.0(18) . . . . ?
P1 N1 C0AA C7 175.1(11) . . . . ?
P1 C11 C16 C15 180.0(4) . . . . ?
P1 C11 C12 C13 -180.0(4) . . . . ?
P1 C17 C18 C19 -170.9(4) . . . . ?
P1 C17 C22 C21 171.0(4) . . . . ?
N1 P1 C11 C16 -86.4(4) . . . . ?
N1 P1 C11 C12 93.6(4) . . . . ?
N1 P1 C17 C18 -23.1(4) . . . . ?
N1 P1 C17 C22 165.9(3) . . . . ?
C11 P1 N1 Sc1 -137.7(3) . . . . ?
C11 P1 N1 C0AA 33.8(12) . . . . ?
C11 P1 C17 C18 -142.8(3) . . . . ?
C11 P1 C17 C22 46.3(4) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C6 C10 C9 C8 -56(2) . . . . ?
C3 C2 C5 C8 66.3(14) . . . . ?
C7 C8 C9 C10 58(2) . . . . ?
C7 C8 C5 C2 -63.8(16) . . . . ?
C4 C10 C9 C8 58(2) . . . . ?
C4 C2 C5 C8 -58.3(16) . . . . ?
C0AA C6 C10 C4 -67.0(18) . . . . ?
C0AA C6 C10 C9 50(2) . . . . ?
C0AA C3 C2 C4 42(2) . . . . ?
C0AA C3 C2 C5 -75.1(18) . . . . ?
C0AA C7 C8 C9 -53.6(19) . . . . ?
C0AA C7 C8 C5 65.4(17) . . . . ?
C8 C7 C0AA N1 174.3(14) . . . . ?
C8 C7 C0AA C6 52(2) . . . . ?
C8 C7 C0AA C3 -70.5(17) . . . . ?
C17 P1 N1 Sc1 111.3(3) . . . . ?
C17 P1 N1 C0AA -77.2(12) . . . . ?
C17 P1 C11 C16 31.3(4) . . . . ?
C17 P1 C11 C12 -148.7(3) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C10 C6 C0AA N1 -172.2(14) . . . . ?
C10 C6 C0AA C3 65(2) . . . . ?
C10 C6 C0AA C7 -50(2) . . . . ?
C10 C4 C2 C3 -51.5(19) . . . . ?
C10 C4 C2 C5 61.2(16) . . . . ?
C2 C3 C0AA N1 -169.5(16) . . . . ?
C2 C3 C0AA C6 -47.5(19) . . . . ?
C2 C3 C0AA C7 78(2) . . . . ?
C2 C4 C10 C6 59.8(16) . . . . ?
C2 C4 C10 C9 -60.9(18) . . . . ?
C9 C8 C5 C2 56.9(17) . . . . ?
C5 C8 C9 C10 -58(2) . . . . ?
P1A N1A C0AB C6A -64(4) . . . . ?
P1A N1A C0AB C3A 53(5) . . . . ?
P1A N1A C0AB C7A -159(3) . . . . ?
P1A C11A C16A C15A 179.5(7) . . . . ?
P1A C11A C12A C13A -179.5(7) . . . . ?
P1A C17A C18A C19A -179.5(7) . . . . ?
P1A C17A C22A C21A 179.5(7) . . . . ?
N1A P1A C11A C16A 12.9(17) . . . . ?
N1A P1A C11A C12A -167.6(17) . . . . ?
N1A P1A C17A C18A 103(2) . . . . ?
N1A P1A C17A C22A -77(2) . . . . ?
C11A P1A N1A Sc1 -106.8(14) . . . . ?
C11A P1A N1A C0AB 103(4) . . . . ?
C11A P1A C17A C18A -19.0(16) . . . . ?
C11A P1A C17A C22A 161.5(16) . . . . ?
C11A C16A C15A C14A 0.0 . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
C17A P1A N1A Sc1 141.1(12) . . . . ?
C17A P1A N1A C0AB -9(4) . . . . ?
C17A P1A C11A C16A 128.3(15) . . . . ?
C17A P1A C11A C12A -52.1(15) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C6A C10A C9A C8A -59(2) . . . . ?
C3A C2A C5A C8A 51(2) . . . . ?
C7A C8A C9A C10A 57(2) . . . . ?
C7A C8A C5A C2A -54.3(19) . . . . ?
C4A C10A C9A C8A 61(2) . . . . ?
C4A C2A C5A C8A -59.9(17) . . . . ?
C0AB C6A C10A C4A -48(2) . . . . ?
C0AB C6A C10A C9A 70.5(19) . . . . ?
C0AB C3A C2A C4A 77(2) . . . . ?
C0AB C3A C2A C5A -40(3) . . . . ?
C0AB C7A C8A C9A -67(2) . . . . ?
C0AB C7A C8A C5A 50(2) . . . . ?
C8A C7A C0AB N1A 161(2) . . . . ?
C8A C7A C0AB C6A 68(2) . . . . ?
C8A C7A C0AB C3A -42(3) . . . . ?
C10A C6A C0AB N1A -165.6(18) . . . . ?
C10A C6A C0AB C3A 50.2(19) . . . . ?
C10A C6A C0AB C7A -70.2(17) . . . . ?
C10A C4A C2A C3A -68.0(16) . . . . ?
C10A C4A C2A C5A 55.4(17) . . . . ?
C2A C3A C0AB N1A 179(3) . . . . ?
C2A C3A C0AB C6A -69(2) . . . . ?
C2A C3A C0AB C7A 35(3) . . . . ?
C2A C4A C10A C6A 58.3(16) . . . . ?
C2A C4A C10A C9A -56.8(17) . . . . ?
C9A C8A C5A C2A 63.2(18) . . . . ?
C5A C8A C9A C10A -63(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 380.0 79.6 ?
2 0.000 0.000 0.500 274.8 39.2 ?
3 0.000 0.500 0.500 380.0 79.6 ?
4 0.000 0.500 0.000 274.8 39.2 ?
5 0.500 0.000 0.500 380.0 79.6 ?
6 0.500 0.500 0.000 380.0 79.6 ?
7 0.500 0.000 1.000 274.8 39.2 ?
8 0.500 0.500 0.500 274.8 39.2 ?

_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_mo_20200609d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2162016'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C140 H162 N6 P6 Pd2 Y2'
_chemical_formula_sum            'C140 H162 N6 P6 Pd2 Y2'
_chemical_formula_weight         2505.19
_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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.8280(5)
_cell_length_b                   13.9082(6)
_cell_length_c                   21.5268(9)
_cell_angle_alpha                76.694(2)
_cell_angle_beta                 76.480(2)
_cell_angle_gamma                61.7760(10)
_cell_volume                     3512.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.534
_cell_measurement_theta_min      2.949
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0886 before and 0.0529 after correction. The Ratio of minimum to maximum transmission is 0.5688. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            257948
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.806
_diffrn_reflns_theta_min         2.943
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14002
_reflns_number_total             16278
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         16278
_refine_ls_number_restraints     1704
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+7.0659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C33 \\sim C17 \\sim C23 \\sim C39 \\sim C11 \\sim C34 \\sim C69 \\sim C22 \\sim
C70 \\sim C61 \\sim C68 \\sim C44 \\sim C55 \\sim C67 \\sim C12 \\sim C38 \\sim
C1 \\sim C40 \\sim C45 \\sim C35 \\sim C62 \\sim C18 \\sim C16 \\sim C41 \\sim
C60 \\sim C56 \\sim C66 \\sim C46 \\sim C29 \\sim C2 \\sim C43 \\sim C19 \\sim
C36 \\sim C37 \\sim C4 \\sim C26 \\sim C42 \\sim C48 \\sim C21 \\sim C51 \\sim
C20 \\sim C7 \\sim C24 \\sim C47 \\sim C63 \\sim C13 \\sim C65 \\sim C25 \\sim
C31 \\sim C49 \\sim C54 \\sim C15 \\sim C57 \\sim C27 \\sim C64 \\sim C53 \\sim
C50 \\sim C52 \\sim C59 \\sim C30 \\sim C58 \\sim C3 \\sim C5 \\sim C32 \\sim
C8 \\sim C28 \\sim C14 \\sim C6 \\sim C9 \\sim C10: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3.8A
3.a Ternary CH refined with riding coordinates:
 C69(H69), C68(H68), C47(H47), C25(H25), C49(H49), C27(H27), C52(H52),
 C30(H30), C3(H3), C5(H5), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C67(H67A,H67B), C46(H46A,H46B), C29(H29A,H29B), C2(H2A,H2B),
 C4(H4A,H4B), C26(H26A,H26B), C48(H48A,H48B), C51(H51A,H51B), C7(H7A,H7B),
 C24(H24A,H24B), C31(H31A,H31B), C54(H54A,H54B), C53(H53A,H53B), C50(H50A,H50B),
  C32(H32A,H32B), C28(H28A,H28B), C6(H6A,H6B), C9(H9A,H9B), C10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C22(H22), C44(H44), C12(H12), C38(H38), C40(H40), C35(H35),
 C62(H62), C18(H18), C16(H16), C41(H41), C60(H60), C56(H56), C66(H66), C43(H43),
  C19(H19), C36(H36), C37(H37), C42(H42), C21(H21), C20(H20), C63(H63),
 C13(H13), C65(H65), C15(H15), C57(H57), C64(H64), C59(H59), C58(H58), C14(H14)
;
_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
Pd1 Pd 0.29393(2) 0.52102(2) 0.63688(2) 0.02414(6) Uani 1 1 d . . . . .
Y1 Y 0.34527(2) 0.39097(2) 0.75613(2) 0.02265(6) Uani 1 1 d . . . . .
P2 P 0.21483(6) 0.39610(6) 0.66363(3) 0.02341(13) Uani 1 1 d . . . . .
P1 P 0.26282(6) 0.63200(5) 0.71467(3) 0.02449(13) Uani 1 1 d . . . . .
P3 P 0.56440(6) 0.26518(6) 0.70571(4) 0.02944(15) Uani 1 1 d . . . . .
N1 N 0.27589(19) 0.55833(19) 0.78720(11) 0.0269(5) Uani 1 1 d . . . . .
N3 N 0.51405(19) 0.2572(2) 0.78371(12) 0.0304(5) Uani 1 1 d . . . . .
N2 N 0.22189(19) 0.33870(19) 0.74012(11) 0.0266(5) Uani 1 1 d . . . . .
C33 C 0.2638(2) 0.2875(2) 0.61247(13) 0.0290(5) Uani 1 1 d . U . . .
C17 C 0.1225(2) 0.7467(2) 0.71480(15) 0.0330(6) Uani 1 1 d . U . . .
C23 C 0.1941(3) 0.2482(3) 0.77634(14) 0.0337(6) Uani 1 1 d . U . . .
C39 C 0.0728(2) 0.4835(2) 0.64506(15) 0.0309(5) Uani 1 1 d . U . . .
C11 C 0.3460(3) 0.7092(3) 0.69412(15) 0.0357(6) Uani 1 1 d . U . . .
C34 C 0.3773(3) 0.2255(2) 0.59884(15) 0.0350(6) Uani 1 1 d . U . . .
H34 H 0.424394 0.239472 0.615983 0.042 Uiso 1 1 calc R U . . .
C69 C 0.3492(3) 0.5287(3) 0.52830(13) 0.0344(6) Uani 1 1 d . U . . .
H69 H 0.287308 0.571302 0.503347 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0414(3) 0.7269(3) 0.70092(18) 0.0433(7) Uani 1 1 d . U . . .
H22 H 0.060867 0.660611 0.687131 0.052 Uiso 1 1 calc R U . . .
C70 C 0.4316(3) 0.4210(3) 0.50405(15) 0.0387(7) Uani 1 1 d . U . . .
H70A H 0.391867 0.382984 0.497872 0.046 Uiso 1 1 calc R U . . .
H70B H 0.479376 0.374781 0.536371 0.046 Uiso 1 1 calc R U . . .
C61 C 0.6231(2) 0.1352(3) 0.67284(16) 0.0377(6) Uani 1 1 d . U . . .
C68 C 0.3785(3) 0.5945(3) 0.55212(13) 0.0351(6) Uani 1 1 d . U . . .
H68 H 0.335030 0.673681 0.539578 0.042 Uiso 1 1 calc R U . . .
C44 C 0.0583(3) 0.5220(3) 0.58048(17) 0.0436(7) Uani 1 1 d . U . . .
H44 H 0.118876 0.498875 0.548159 0.052 Uiso 1 1 calc R U . . .
C55 C 0.6823(3) 0.2985(3) 0.68791(16) 0.0370(6) Uani 1 1 d . U . . .
C67 C 0.4957(3) 0.5622(3) 0.56054(14) 0.0366(6) Uani 1 1 d . U . . .
H67A H 0.529380 0.485336 0.579287 0.044 Uiso 1 1 calc R U . . .
H67B H 0.493931 0.605775 0.590437 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4391(3) 0.6770(3) 0.72168(18) 0.0476(7) Uani 1 1 d . U . . .
H12 H 0.457056 0.619230 0.755566 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1947(3) 0.2629(3) 0.58726(15) 0.0372(6) Uani 1 1 d . U . . .
H38 H 0.118090 0.302058 0.596483 0.045 Uiso 1 1 calc R U . . .
C1 C 0.2306(3) 0.5938(3) 0.85202(15) 0.0406(6) Uani 1 1 d . U . . .
C40 C -0.0182(3) 0.5242(3) 0.69220(18) 0.0415(7) Uani 1 1 d . U . . .
H40 H -0.009542 0.501887 0.735550 0.050 Uiso 1 1 calc R U . . .
C45 C 0.5753(3) 0.2042(3) 0.83959(16) 0.0401(6) Uani 1 1 d . U . . .
C35 C 0.4223(3) 0.1427(3) 0.56016(17) 0.0461(8) Uani 1 1 d . U . . .
H35 H 0.498873 0.101810 0.551650 0.055 Uiso 1 1 calc R U . . .
C62 C 0.5990(3) 0.0485(3) 0.7050(2) 0.0462(7) Uani 1 1 d . U . . .
H62 H 0.556388 0.053798 0.745574 0.055 Uiso 1 1 calc R U . . .
C18 C 0.0917(3) 0.8483(3) 0.73317(17) 0.0413(7) Uani 1 1 d . U . . .
H18 H 0.145429 0.863982 0.741495 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3223(3) 0.7956(3) 0.64277(18) 0.0486(8) Uani 1 1 d . U . . .
H16 H 0.260482 0.817799 0.623123 0.058 Uiso 1 1 calc R U . . .
C41 C -0.1226(3) 0.5984(3) 0.6750(2) 0.0512(8) Uani 1 1 d . U . . .
H41 H -0.183008 0.625035 0.706966 0.061 Uiso 1 1 calc R U . . .
C60 C 0.6567(3) 0.4083(3) 0.6849(2) 0.0491(8) Uani 1 1 d . U . . .
H60 H 0.582768 0.459985 0.691278 0.059 Uiso 1 1 calc R U . . .
C56 C 0.7932(3) 0.2237(3) 0.6784(2) 0.0476(8) Uani 1 1 d . U . . .
H56 H 0.812581 0.149425 0.680407 0.057 Uiso 1 1 calc R U . . .
C66 C 0.6826(3) 0.1264(3) 0.61071(19) 0.0500(8) Uani 1 1 d . U . . .
H66 H 0.696780 0.184696 0.587402 0.060 Uiso 1 1 calc R U . . .
C46 C 0.4974(3) 0.1809(4) 0.89724(18) 0.0546(8) Uani 1 1 d . U . . .
H46A H 0.474694 0.130344 0.887777 0.066 Uiso 1 1 calc R U . . .
H46B H 0.431495 0.248982 0.905119 0.066 Uiso 1 1 calc R U . . .
C29 C 0.0868(3) 0.2552(3) 0.76348(18) 0.0493(7) Uani 1 1 d . U . . .
H29A H 0.092839 0.251320 0.718223 0.059 Uiso 1 1 calc R U . . .
H29B H 0.025497 0.325232 0.773250 0.059 Uiso 1 1 calc R U . . .
C2 C 0.2807(4) 0.4922(4) 0.90070(17) 0.0561(8) Uani 1 1 d . U . . .
H2A H 0.360791 0.463730 0.892810 0.067 Uiso 1 1 calc R U . . .
H2B H 0.262675 0.435804 0.894710 0.067 Uiso 1 1 calc R U . . .
C43 C -0.0469(4) 0.5949(3) 0.5643(2) 0.0560(9) Uani 1 1 d . U . . .
H43 H -0.056430 0.618761 0.521118 0.067 Uiso 1 1 calc R U . . .
C19 C -0.0184(3) 0.9261(3) 0.7391(2) 0.0529(9) Uani 1 1 d . U . . .
H19 H -0.038485 0.993328 0.751883 0.063 Uiso 1 1 calc R U . . .
C36 C 0.2406(3) 0.1796(3) 0.54834(17) 0.0466(8) Uani 1 1 d . U . . .
H36 H 0.194194 0.163689 0.531820 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3529(3) 0.1213(3) 0.53429(18) 0.0488(8) Uani 1 1 d . U . . .
H37 H 0.382739 0.067307 0.507388 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2591(4) 0.6822(4) 0.86236(18) 0.0572(8) Uani 1 1 d . U . . .
H4A H 0.228427 0.747589 0.831350 0.069 Uiso 1 1 calc R U . . .
H4B H 0.339047 0.655254 0.855594 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2888(4) 0.1356(3) 0.7629(2) 0.0582(9) Uani 1 1 d . U . . .
H26A H 0.357284 0.129647 0.771580 0.070 Uiso 1 1 calc R U . . .
H26B H 0.298214 0.128815 0.717813 0.070 Uiso 1 1 calc R U . . .
C42 C -0.1366(3) 0.6319(3) 0.6118(2) 0.0560(9) Uani 1 1 d . U . . .
H42 H -0.206669 0.679820 0.600651 0.067 Uiso 1 1 calc R U . . .
C48 C 0.6787(3) 0.0940(3) 0.82942(19) 0.0546(8) Uani 1 1 d . U . . .
H48A H 0.657052 0.043083 0.819343 0.065 Uiso 1 1 calc R U . . .
H48B H 0.730320 0.106284 0.793148 0.065 Uiso 1 1 calc R U . . .
C21 C -0.0692(3) 0.8052(3) 0.7074(2) 0.0572(9) Uani 1 1 d . U . . .
H21 H -0.123472 0.790377 0.698931 0.069 Uiso 1 1 calc R U . . .
C51 C 0.6138(4) 0.2806(4) 0.85631(19) 0.0534(8) Uani 1 1 d . U . . .
H51A H 0.550299 0.350672 0.863500 0.064 Uiso 1 1 calc R U . . .
H51B H 0.664921 0.294304 0.820291 0.064 Uiso 1 1 calc R U . . .
C20 C -0.0979(3) 0.9040(3) 0.7261(2) 0.0601(10) Uani 1 1 d . U . . .
H20 H -0.171681 0.956488 0.730086 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1036(4) 0.6352(4) 0.86660(18) 0.0613(9) Uani 1 1 d . U . . .
H7A H 0.068316 0.700455 0.836430 0.074 Uiso 1 1 calc R U . . .
H7B H 0.085126 0.578919 0.860963 0.074 Uiso 1 1 calc R U . . .
C24 C 0.1800(4) 0.2549(4) 0.84804(17) 0.0546(8) Uani 1 1 d . U . . .
H24A H 0.119139 0.325120 0.857837 0.066 Uiso 1 1 calc R U . . .
H24B H 0.246982 0.251074 0.857689 0.066 Uiso 1 1 calc R U . . .
C47 C 0.5554(4) 0.1304(4) 0.9582(2) 0.0677(10) Uani 1 1 d . U . . .
H47 H 0.503586 0.117117 0.994711 0.081 Uiso 1 1 calc R U . . .
C63 C 0.6385(4) -0.0464(3) 0.6766(2) 0.0605(10) Uani 1 1 d . U . . .
H63 H 0.622409 -0.104165 0.698659 0.073 Uiso 1 1 calc R U . . .
C13 C 0.5068(4) 0.7311(4) 0.6987(2) 0.0659(10) Uani 1 1 d . U . . .
H13 H 0.569106 0.709733 0.717686 0.079 Uiso 1 1 calc R U . . .
C65 C 0.7208(3) 0.0312(4) 0.5834(2) 0.0636(10) Uani 1 1 d . U . . .
H65 H 0.760741 0.026007 0.542057 0.076 Uiso 1 1 calc R U . . .
C25 C 0.1564(4) 0.1597(4) 0.89117(19) 0.0623(9) Uani 1 1 d . U . . .
H25 H 0.147746 0.165610 0.936830 0.075 Uiso 1 1 calc R U . . .
C31 C 0.0502(4) 0.1697(4) 0.8757(2) 0.0693(10) Uani 1 1 d . U . . .
H31A H 0.032586 0.112155 0.902609 0.083 Uiso 1 1 calc R U . . .
H31B H -0.010458 0.240353 0.884964 0.083 Uiso 1 1 calc R U . . .
C49 C 0.7363(4) 0.0431(4) 0.8901(2) 0.0694(11) Uani 1 1 d . U . . .
H49 H 0.801391 -0.026998 0.882694 0.083 Uiso 1 1 calc R U . . .
C54 C 0.7720(4) 0.1218(5) 0.9050(2) 0.0755(11) Uani 1 1 d . U . . .
H54A H 0.823644 0.134767 0.868969 0.091 Uiso 1 1 calc R U . . .
H54B H 0.809302 0.089808 0.942820 0.091 Uiso 1 1 calc R U . . .
C15 C 0.3894(4) 0.8481(4) 0.6210(2) 0.0709(11) Uani 1 1 d . U . . .
H15 H 0.371827 0.906360 0.587447 0.085 Uiso 1 1 calc R U . . .
C57 C 0.8759(3) 0.2582(3) 0.6661(2) 0.0601(10) Uani 1 1 d . U . . .
H57 H 0.949952 0.206931 0.659934 0.072 Uiso 1 1 calc R U . . .
C27 C 0.2646(5) 0.0411(4) 0.8055(2) 0.0721(11) Uani 1 1 d . U . . .
H27 H 0.325887 -0.030174 0.796005 0.086 Uiso 1 1 calc R U . . .
C64 C 0.7002(4) -0.0552(4) 0.6170(2) 0.0669(11) Uani 1 1 d . U . . .
H64 H 0.728274 -0.119763 0.599158 0.080 Uiso 1 1 calc R U . . .
C53 C 0.5902(4) 0.2098(5) 0.9733(2) 0.0749(11) Uani 1 1 d . U . . .
H53A H 0.625092 0.179122 1.012084 0.090 Uiso 1 1 calc R U . . .
H53B H 0.525483 0.278908 0.980836 0.090 Uiso 1 1 calc R U . . .
C50 C 0.6549(4) 0.0234(4) 0.9469(2) 0.0762(12) Uani 1 1 d . U . . .
H50A H 0.632085 -0.027378 0.937683 0.091 Uiso 1 1 calc R U . . .
H50B H 0.690607 -0.009227 0.985303 0.091 Uiso 1 1 calc R U . . .
C52 C 0.6711(4) 0.2300(4) 0.9169(2) 0.0682(10) Uani 1 1 d . U . . .
H52 H 0.694307 0.280822 0.926686 0.082 Uiso 1 1 calc R U . . .
C59 C 0.7392(4) 0.4426(4) 0.6724(3) 0.0669(11) Uani 1 1 d . U . . .
H59 H 0.720539 0.516663 0.670607 0.080 Uiso 1 1 calc R U . . .
C30 C 0.0634(4) 0.1599(4) 0.8054(2) 0.0608(9) Uani 1 1 d . U . . .
H30 H -0.004964 0.164785 0.796138 0.073 Uiso 1 1 calc R U . . .
C58 C 0.8492(4) 0.3669(4) 0.6628(3) 0.0676(11) Uani 1 1 d . U . . .
H58 H 0.904832 0.389821 0.654094 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2384(5) 0.5164(5) 0.9707(2) 0.0729(11) Uani 1 1 d . U . . .
H3 H 0.273252 0.449651 1.000875 0.087 Uiso 1 1 calc R U . . .
C5 C 0.2109(5) 0.7119(4) 0.9322(2) 0.0753(11) Uani 1 1 d . U . . .
H5 H 0.228263 0.769527 0.938174 0.090 Uiso 1 1 calc R U . . .
C32 C 0.1584(4) 0.0510(4) 0.7912(2) 0.0669(10) Uani 1 1 d . U . . .
H32A H 0.166684 0.044427 0.746112 0.080 Uiso 1 1 calc R U . . .
H32B H 0.142777 -0.008306 0.817217 0.080 Uiso 1 1 calc R U . . .
C8 C 0.0595(5) 0.6628(5) 0.9359(2) 0.0819(13) Uani 1 1 d . U . . .
H8 H -0.021208 0.689317 0.943696 0.098 Uiso 1 1 calc R U . . .
C28 C 0.2518(4) 0.0513(4) 0.8759(2) 0.0724(11) Uani 1 1 d . U . . .
H28A H 0.238610 -0.008745 0.902937 0.087 Uiso 1 1 calc R U . . .
H28B H 0.319627 0.046443 0.884900 0.087 Uiso 1 1 calc R U . . .
C14 C 0.4814(4) 0.8150(4) 0.6485(3) 0.0756(12) Uani 1 1 d . U . . .
H14 H 0.527215 0.849793 0.632933 0.091 Uiso 1 1 calc R U . . .
C6 C 0.2667(5) 0.6076(5) 0.9787(2) 0.0816(12) Uani 1 1 d . U . . .
H6A H 0.241373 0.623882 1.022740 0.098 Uiso 1 1 calc R U . . .
H6B H 0.346402 0.582086 0.970070 0.098 Uiso 1 1 calc R U . . .
C9 C 0.0861(5) 0.7527(5) 0.9431(2) 0.0920(15) Uani 1 1 d . U . . .
H9A H 0.055750 0.773506 0.986056 0.110 Uiso 1 1 calc R U . . .
H9B H 0.052793 0.817083 0.912040 0.110 Uiso 1 1 calc R U . . .
C10 C 0.1116(5) 0.5601(5) 0.9834(2) 0.0810(12) Uani 1 1 d . U . . .
H10A H 0.092020 0.504055 0.978527 0.097 Uiso 1 1 calc R U . . .
H10B H 0.083706 0.577323 1.027133 0.097 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
Pd1 Y1 2.8047(3) . ?
Pd1 P2 2.3641(7) . ?
Pd1 P1 2.3658(7) . ?
Pd1 C69 2.277(3) . ?
Pd1 C68 2.239(3) . ?
Y1 P2 2.9523(7) . ?
Y1 P1 2.9695(7) . ?
Y1 P3 2.7826(8) . ?
Y1 N1 2.256(2) . ?
Y1 N3 2.301(2) . ?
Y1 N2 2.263(2) . ?
P2 N2 1.660(2) . ?
P2 C33 1.844(3) . ?
P2 C39 1.838(3) . ?
P1 N1 1.656(2) . ?
P1 C17 1.839(3) . ?
P1 C11 1.840(3) . ?
P3 N3 1.661(3) . ?
P3 C61 1.833(3) . ?
P3 C55 1.833(3) . ?
N1 C1 1.483(3) . ?
N3 C45 1.478(4) . ?
N2 C23 1.485(3) . ?
C33 C34 1.383(4) . ?
C33 C38 1.401(4) . ?
C17 C22 1.381(4) . ?
C17 C18 1.395(4) . ?
C23 C29 1.527(4) . ?
C23 C26 1.531(5) . ?
C23 C24 1.529(4) . ?
C39 C44 1.395(4) . ?
C39 C40 1.388(4) . ?
C11 C12 1.378(5) . ?
C11 C16 1.400(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(4) . ?
C69 H69 0.9800 . ?
C69 C70 1.511(4) . ?
C69 C68 1.388(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.392(5) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C67 1.555(4) 2_666 ?
C61 C62 1.389(5) . ?
C61 C66 1.395(5) . ?
C68 H68 0.9800 . ?
C68 C67 1.507(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.395(5) . ?
C55 C60 1.385(5) . ?
C55 C56 1.385(4) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.402(5) . ?
C38 H38 0.9300 . ?
C38 C36 1.396(4) . ?
C1 C2 1.519(5) . ?
C1 C4 1.529(5) . ?
C1 C7 1.544(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.397(5) . ?
C45 C46 1.525(5) . ?
C45 C48 1.542(5) . ?
C45 C51 1.530(5) . ?
C35 H35 0.9300 . ?
C35 C37 1.385(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.395(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.376(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.361(6) . ?
C60 H60 0.9300 . ?
C60 C59 1.383(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.387(5) . ?
C66 H66 0.9300 . ?
C66 C65 1.389(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.547(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.547(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.537(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.376(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.365(5) . ?
C37 H37 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.560(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.546(5) . ?
C42 H42 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.539(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.369(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.536(5) . ?
C20 H20 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.536(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.557(5) . ?
C47 H47 0.9800 . ?
C47 C53 1.516(7) . ?
C47 C50 1.497(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.360(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.365(7) . ?
C65 H65 0.9300 . ?
C65 C64 1.370(7) . ?
C25 H25 0.9800 . ?
C25 C31 1.516(7) . ?
C25 C28 1.505(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.512(6) . ?
C49 H49 0.9800 . ?
C49 C54 1.513(7) . ?
C49 C50 1.527(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C52 1.517(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.360(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.364(6) . ?
C27 H27 0.9800 . ?
C27 C32 1.508(7) . ?
C27 C28 1.516(7) . ?
C64 H64 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.520(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C52 H52 0.9800 . ?
C59 H59 0.9300 . ?
C59 C58 1.380(6) . ?
C30 H30 0.9800 . ?
C30 C32 1.502(7) . ?
C58 H58 0.9300 . ?
C3 H3 0.9800 . ?
C3 C6 1.546(7) . ?
C3 C10 1.538(7) . ?
C5 H5 0.9800 . ?
C5 C6 1.528(8) . ?
C5 C9 1.517(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C8 H8 0.9800 . ?
C8 C9 1.508(8) . ?
C8 C10 1.518(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C14 H14 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
P2 Pd1 Y1 69.061(17) . . ?
P2 Pd1 P1 118.20(2) . . ?
P1 Pd1 Y1 69.508(18) . . ?
C69 Pd1 Y1 143.93(8) . . ?
C69 Pd1 P2 105.09(8) . . ?
C69 Pd1 P1 134.80(8) . . ?
C68 Pd1 Y1 137.05(9) . . ?
C68 Pd1 P2 140.85(8) . . ?
C68 Pd1 P1 100.32(8) . . ?
C68 Pd1 C69 35.79(11) . . ?
Pd1 Y1 P2 48.409(14) . . ?
Pd1 Y1 P1 48.272(14) . . ?
P2 Y1 P1 86.53(2) . . ?
P3 Y1 Pd1 92.985(18) . . ?
P3 Y1 P2 104.11(2) . . ?
P3 Y1 P1 114.49(2) . . ?
N1 Y1 Pd1 81.46(6) . . ?
N1 Y1 P2 110.61(6) . . ?
N1 Y1 P1 33.55(6) . . ?
N1 Y1 P3 126.22(6) . . ?
N1 Y1 N3 118.74(8) . . ?
N1 Y1 N2 117.03(9) . . ?
N3 Y1 Pd1 129.20(6) . . ?
N3 Y1 P2 129.64(6) . . ?
N3 Y1 P1 131.53(6) . . ?
N3 Y1 P3 36.60(6) . . ?
N2 Y1 Pd1 81.55(6) . . ?
N2 Y1 P2 33.96(6) . . ?
N2 Y1 P1 108.80(6) . . ?
N2 Y1 P3 114.83(6) . . ?
N2 Y1 N3 118.84(9) . . ?
Pd1 P2 Y1 62.531(16) . . ?
N2 P2 Pd1 110.73(8) . . ?
N2 P2 Y1 49.62(8) . . ?
N2 P2 C33 109.10(12) . . ?
N2 P2 C39 114.27(13) . . ?
C33 P2 Pd1 118.58(9) . . ?
C33 P2 Y1 123.41(9) . . ?
C39 P2 Pd1 102.62(9) . . ?
C39 P2 Y1 135.05(9) . . ?
C39 P2 C33 101.23(13) . . ?
Pd1 P1 Y1 62.220(17) . . ?
N1 P1 Pd1 110.47(8) . . ?
N1 P1 Y1 48.86(8) . . ?
N1 P1 C17 109.97(13) . . ?
N1 P1 C11 112.33(14) . . ?
C17 P1 Pd1 108.99(10) . . ?
C17 P1 Y1 132.64(10) . . ?
C17 P1 C11 100.21(14) . . ?
C11 P1 Pd1 114.35(10) . . ?
C11 P1 Y1 126.42(11) . . ?
N3 P3 Y1 55.71(8) . . ?
N3 P3 C61 114.17(15) . . ?
N3 P3 C55 112.75(14) . . ?
C61 P3 Y1 128.25(10) . . ?
C55 P3 Y1 129.07(10) . . ?
C55 P3 C61 102.32(14) . . ?
P1 N1 Y1 97.59(10) . . ?
C1 N1 Y1 130.74(19) . . ?
C1 N1 P1 130.2(2) . . ?
P3 N3 Y1 87.69(10) . . ?
C45 N3 Y1 141.5(2) . . ?
C45 N3 P3 128.6(2) . . ?
P2 N2 Y1 96.42(10) . . ?
C23 N2 Y1 129.52(17) . . ?
C23 N2 P2 130.11(18) . . ?
C34 C33 P2 117.1(2) . . ?
C34 C33 C38 118.0(3) . . ?
C38 C33 P2 124.9(2) . . ?
C22 C17 P1 117.4(2) . . ?
C22 C17 C18 118.5(3) . . ?
C18 C17 P1 123.9(2) . . ?
N2 C23 C29 114.8(3) . . ?
N2 C23 C26 111.1(3) . . ?
N2 C23 C24 106.8(2) . . ?
C29 C23 C26 108.6(3) . . ?
C29 C23 C24 107.4(3) . . ?
C24 C23 C26 107.9(3) . . ?
C44 C39 P2 118.1(2) . . ?
C40 C39 P2 122.9(2) . . ?
C40 C39 C44 118.4(3) . . ?
C12 C11 P1 122.6(3) . . ?
C12 C11 C16 118.3(3) . . ?
C16 C11 P1 118.6(3) . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.5(3) . . ?
C35 C34 H34 119.3 . . ?
Pd1 C69 H69 113.1 . . ?
C70 C69 Pd1 116.3(2) . . ?
C70 C69 H69 113.1 . . ?
C68 C69 Pd1 70.62(16) . . ?
C68 C69 H69 113.1 . . ?
C68 C69 C70 123.9(3) . . ?
C17 C22 H22 119.6 . . ?
C17 C22 C21 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C69 C70 H70A 109.1 . . ?
C69 C70 H70B 109.1 . . ?
C69 C70 C67 112.4(3) . 2_666 ?
H70A C70 H70B 107.9 . . ?
C67 C70 H70A 109.1 2_666 . ?
C67 C70 H70B 109.1 2_666 . ?
C62 C61 P3 121.7(3) . . ?
C62 C61 C66 118.1(3) . . ?
C66 C61 P3 119.8(3) . . ?
Pd1 C68 H68 113.9 . . ?
C69 C68 Pd1 73.59(16) . . ?
C69 C68 H68 113.9 . . ?
C69 C68 C67 123.4(3) . . ?
C67 C68 Pd1 111.4(2) . . ?
C67 C68 H68 113.9 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C60 C55 P3 116.2(2) . . ?
C56 C55 P3 125.9(3) . . ?
C56 C55 C60 117.9(3) . . ?
C70 C67 H67A 109.0 2_666 . ?
C70 C67 H67B 109.0 2_666 . ?
C68 C67 C70 112.8(3) . 2_666 ?
C68 C67 H67A 109.0 . . ?
C68 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C33 C38 H38 119.9 . . ?
C36 C38 C33 120.2(3) . . ?
C36 C38 H38 119.9 . . ?
N1 C1 C2 106.7(3) . . ?
N1 C1 C4 113.8(3) . . ?
N1 C1 C7 111.6(3) . . ?
C2 C1 C4 108.5(3) . . ?
C2 C1 C7 106.9(3) . . ?
C4 C1 C7 109.1(3) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(4) . . ?
C41 C40 H40 119.8 . . ?
N3 C45 C46 108.3(3) . . ?
N3 C45 C48 114.3(3) . . ?
N3 C45 C51 110.6(3) . . ?
C46 C45 C48 107.5(3) . . ?
C46 C45 C51 108.8(3) . . ?
C51 C45 C48 107.3(3) . . ?
C34 C35 H35 120.1 . . ?
C37 C35 C34 119.7(3) . . ?
C37 C35 H35 120.1 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.3(4) . . ?
C63 C62 H62 119.8 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41 119.8 . . ?
C55 C60 H60 119.5 . . ?
C59 C60 C55 121.1(3) . . ?
C59 C60 H60 119.5 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.9(3) . . ?
C57 C56 H56 119.6 . . ?
C61 C66 H66 119.8 . . ?
C65 C66 C61 120.5(4) . . ?
C65 C66 H66 119.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 C47 110.7(3) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 C30 110.5(3) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 C3 112.5(4) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C38 C36 H36 119.7 . . ?
C37 C36 C38 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C37 H37 120.1 . . ?
C36 C37 C35 119.9(3) . . ?
C36 C37 H37 120.1 . . ?
C1 C4 H4A 109.6 . . ?
C1 C4 H4B 109.6 . . ?
C1 C4 C5 110.1(3) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C23 C26 H26A 109.4 . . ?
C23 C26 H26B 109.4 . . ?
C23 C26 C27 111.1(3) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C41 C42 C43 119.9(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C45 C48 H48A 109.4 . . ?
C45 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 C45 111.1(3) . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C45 C51 H51A 109.4 . . ?
C45 C51 H51B 109.4 . . ?
C45 C51 C52 111.3(3) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C1 110.8(4) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C25 111.4(3) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C46 C47 H47 109.2 . . ?
C53 C47 C46 109.6(4) . . ?
C53 C47 H47 109.2 . . ?
C50 C47 C46 109.5(4) . . ?
C50 C47 H47 109.2 . . ?
C50 C47 C53 110.1(4) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.7(4) . . ?
C64 C63 H63 119.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C66 C65 H65 119.8 . . ?
C64 C65 C66 120.4(4) . . ?
C64 C65 H65 119.8 . . ?
C24 C25 H25 110.0 . . ?
C31 C25 C24 107.8(4) . . ?
C31 C25 H25 110.0 . . ?
C28 C25 C24 108.8(4) . . ?
C28 C25 H25 110.0 . . ?
C28 C25 C31 110.2(4) . . ?
C25 C31 H31A 109.6 . . ?
C25 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C30 C31 C25 110.2(4) . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C48 C49 H49 109.7 . . ?
C54 C49 C48 109.3(4) . . ?
C54 C49 H49 109.7 . . ?
C54 C49 C50 109.4(4) . . ?
C50 C49 C48 109.1(4) . . ?
C50 C49 H49 109.7 . . ?
C49 C54 H54A 109.7 . . ?
C49 C54 H54B 109.7 . . ?
C49 C54 C52 109.6(4) . . ?
H54A C54 H54B 108.2 . . ?
C52 C54 H54A 109.7 . . ?
C52 C54 H54B 109.7 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 H57 119.8 . . ?
C26 C27 H27 109.8 . . ?
C32 C27 C26 108.8(4) . . ?
C32 C27 H27 109.8 . . ?
C32 C27 C28 109.6(4) . . ?
C28 C27 C26 109.0(4) . . ?
C28 C27 H27 109.8 . . ?
C63 C64 C65 119.9(4) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C47 C53 H53A 109.8 . . ?
C47 C53 H53B 109.8 . . ?
C47 C53 C52 109.3(4) . . ?
H53A C53 H53B 108.3 . . ?
C52 C53 H53A 109.8 . . ?
C52 C53 H53B 109.8 . . ?
C47 C50 C49 109.7(4) . . ?
C47 C50 H50A 109.7 . . ?
C47 C50 H50B 109.7 . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C51 C52 H52 109.6 . . ?
C54 C52 C51 109.2(4) . . ?
C54 C52 C53 109.8(4) . . ?
C54 C52 H52 109.6 . . ?
C53 C52 C51 109.1(4) . . ?
C53 C52 H52 109.6 . . ?
C60 C59 H59 119.9 . . ?
C58 C59 C60 120.1(4) . . ?
C58 C59 H59 119.9 . . ?
C29 C30 H30 109.6 . . ?
C31 C30 C29 108.7(3) . . ?
C31 C30 H30 109.6 . . ?
C32 C30 C29 110.0(4) . . ?
C32 C30 C31 109.4(4) . . ?
C32 C30 H30 109.6 . . ?
C57 C58 C59 119.5(4) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C2 C3 H3 110.5 . . ?
C2 C3 C6 108.0(4) . . ?
C6 C3 H3 110.5 . . ?
C10 C3 C2 109.0(4) . . ?
C10 C3 H3 110.5 . . ?
C10 C3 C6 108.4(5) . . ?
C4 C5 H5 109.6 . . ?
C6 C5 C4 107.3(4) . . ?
C6 C5 H5 109.6 . . ?
C9 C5 C4 109.7(4) . . ?
C9 C5 H5 109.6 . . ?
C9 C5 C6 111.2(5) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C30 C32 C27 110.6(4) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C7 C8 H8 109.1 . . ?
C9 C8 C7 108.7(4) . . ?
C9 C8 H8 109.1 . . ?
C9 C8 C10 111.2(5) . . ?
C10 C8 C7 109.7(4) . . ?
C10 C8 H8 109.1 . . ?
C25 C28 C27 110.2(4) . . ?
C25 C28 H28A 109.6 . . ?
C25 C28 H28B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.8 . . ?
C3 C6 H6A 109.6 . . ?
C3 C6 H6B 109.6 . . ?
C5 C6 C3 110.2(4) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C5 C9 H9A 109.8 . . ?
C5 C9 H9B 109.8 . . ?
C8 C9 C5 109.6(4) . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C3 C10 H10A 109.8 . . ?
C3 C10 H10B 109.8 . . ?
C8 C10 C3 109.6(4) . . ?
C8 C10 H10A 109.8 . . ?
C8 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?

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
Pd1 P2 N2 Y1 -14.20(10) . . . . ?
Pd1 P2 N2 C23 -173.0(2) . . . . ?
Pd1 P2 C33 C34 49.7(3) . . . . ?
Pd1 P2 C33 C38 -131.0(2) . . . . ?
Pd1 P2 C39 C44 69.2(2) . . . . ?
Pd1 P2 C39 C40 -102.2(2) . . . . ?
Pd1 P1 N1 Y1 9.41(10) . . . . ?
Pd1 P1 N1 C1 -157.5(2) . . . . ?
Pd1 P1 C17 C22 32.5(3) . . . . ?
Pd1 P1 C17 C18 -153.1(3) . . . . ?
Pd1 P1 C11 C12 -102.4(3) . . . . ?
Pd1 P1 C11 C16 69.3(3) . . . . ?
Pd1 C69 C70 C67 -153.3(2) . . . 2_666 ?
Pd1 C69 C68 C67 105.1(3) . . . . ?
Pd1 C68 C67 C70 161.9(2) . . . 2_666 ?
Y1 P2 N2 C23 -158.8(3) . . . . ?
Y1 P2 C33 C34 -24.6(3) . . . . ?
Y1 P2 C33 C38 154.6(2) . . . . ?
Y1 P2 C39 C44 132.8(2) . . . . ?
Y1 P2 C39 C40 -38.6(3) . . . . ?
Y1 P1 N1 C1 -166.9(3) . . . . ?
Y1 P1 C17 C22 -36.8(3) . . . . ?
Y1 P1 C17 C18 137.6(2) . . . . ?
Y1 P1 C11 C12 -30.0(3) . . . . ?
Y1 P1 C11 C16 141.7(2) . . . . ?
Y1 P3 N3 C45 -165.9(3) . . . . ?
Y1 P3 C61 C62 -47.0(3) . . . . ?
Y1 P3 C61 C66 125.1(2) . . . . ?
Y1 P3 C55 C60 -16.3(3) . . . . ?
Y1 P3 C55 C56 162.6(3) . . . . ?
Y1 N1 C1 C2 23.7(4) . . . . ?
Y1 N1 C1 C4 143.3(3) . . . . ?
Y1 N1 C1 C7 -92.7(3) . . . . ?
Y1 N3 C45 C46 43.9(4) . . . . ?
Y1 N3 C45 C48 163.7(3) . . . . ?
Y1 N3 C45 C51 -75.2(4) . . . . ?
Y1 N2 C23 C29 164.8(2) . . . . ?
Y1 N2 C23 C26 -71.5(3) . . . . ?
Y1 N2 C23 C24 45.9(4) . . . . ?
P2 N2 C23 C29 -43.0(4) . . . . ?
P2 N2 C23 C26 80.7(3) . . . . ?
P2 N2 C23 C24 -161.9(3) . . . . ?
P2 C33 C34 C35 -179.2(3) . . . . ?
P2 C33 C38 C36 179.3(3) . . . . ?
P2 C39 C44 C43 -175.3(3) . . . . ?
P2 C39 C40 C41 174.1(2) . . . . ?
P1 N1 C1 C2 -173.5(2) . . . . ?
P1 N1 C1 C4 -53.9(4) . . . . ?
P1 N1 C1 C7 70.1(4) . . . . ?
P1 C17 C22 C21 172.5(3) . . . . ?
P1 C17 C18 C19 -172.6(3) . . . . ?
P1 C11 C12 C13 172.3(3) . . . . ?
P1 C11 C16 C15 -173.0(3) . . . . ?
P3 N3 C45 C46 -159.1(3) . . . . ?
P3 N3 C45 C48 -39.4(4) . . . . ?
P3 N3 C45 C51 81.7(4) . . . . ?
P3 C61 C62 C63 175.4(3) . . . . ?
P3 C61 C66 C65 -175.4(3) . . . . ?
P3 C55 C60 C59 179.3(4) . . . . ?
P3 C55 C56 C57 -179.1(3) . . . . ?
N1 P1 C17 C22 -88.8(3) . . . . ?
N1 P1 C17 C18 85.7(3) . . . . ?
N1 P1 C11 C12 24.5(3) . . . . ?
N1 P1 C11 C16 -163.8(2) . . . . ?
N1 C1 C2 C3 -178.5(3) . . . . ?
N1 C1 C4 C5 -178.5(4) . . . . ?
N1 C1 C7 C8 175.4(4) . . . . ?
N3 P3 C61 C62 17.3(3) . . . . ?
N3 P3 C61 C66 -170.5(2) . . . . ?
N3 P3 C55 C60 -79.7(3) . . . . ?
N3 P3 C55 C56 99.1(3) . . . . ?
N3 C45 C46 C47 -177.3(3) . . . . ?
N3 C45 C48 C49 -178.8(3) . . . . ?
N3 C45 C51 C52 176.4(3) . . . . ?
N2 P2 C33 C34 -78.2(2) . . . . ?
N2 P2 C33 C38 101.0(3) . . . . ?
N2 P2 C39 C44 -170.8(2) . . . . ?
N2 P2 C39 C40 17.7(3) . . . . ?
N2 C23 C29 C30 -177.9(3) . . . . ?
N2 C23 C26 C27 174.7(3) . . . . ?
N2 C23 C24 C25 -177.1(3) . . . . ?
C33 P2 N2 Y1 118.06(12) . . . . ?
C33 P2 N2 C23 -40.7(3) . . . . ?
C33 P2 C39 C44 -53.7(3) . . . . ?
C33 P2 C39 C40 134.8(3) . . . . ?
C33 C34 C35 C37 0.1(5) . . . . ?
C33 C38 C36 C37 0.0(5) . . . . ?
C17 P1 N1 Y1 129.75(12) . . . . ?
C17 P1 N1 C1 -37.2(3) . . . . ?
C17 P1 C11 C12 141.2(3) . . . . ?
C17 P1 C11 C16 -47.1(3) . . . . ?
C17 C22 C21 C20 1.6(7) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C23 C29 C30 C31 61.2(5) . . . . ?
C23 C29 C30 C32 -58.6(4) . . . . ?
C23 C26 C27 C32 59.5(5) . . . . ?
C23 C26 C27 C28 -60.0(5) . . . . ?
C23 C24 C25 C31 -60.1(5) . . . . ?
C23 C24 C25 C28 59.4(5) . . . . ?
C39 P2 N2 Y1 -129.47(11) . . . . ?
C39 P2 N2 C23 71.8(3) . . . . ?
C39 P2 C33 C34 161.0(2) . . . . ?
C39 P2 C33 C38 -19.8(3) . . . . ?
C39 C44 C43 C42 1.7(6) . . . . ?
C39 C40 C41 C42 -0.1(5) . . . . ?
C11 P1 N1 Y1 -119.57(12) . . . . ?
C11 P1 N1 C1 73.5(3) . . . . ?
C11 P1 C17 C22 152.8(3) . . . . ?
C11 P1 C17 C18 -32.7(3) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C11 C16 C15 C14 1.3(7) . . . . ?
C34 C33 C38 C36 -1.5(5) . . . . ?
C34 C35 C37 C36 -1.7(6) . . . . ?
C69 C68 C67 C70 77.9(4) . . . 2_666 ?
C22 C17 C18 C19 1.9(5) . . . . ?
C22 C21 C20 C19 -0.5(7) . . . . ?
C70 C69 C68 Pd1 -109.2(3) . . . . ?
C70 C69 C68 C67 -4.1(4) . . . . ?
C61 P3 N3 Y1 -121.01(12) . . . . ?
C61 P3 N3 C45 73.1(3) . . . . ?
C61 P3 C55 C60 157.2(3) . . . . ?
C61 P3 C55 C56 -23.9(4) . . . . ?
C61 C62 C63 C64 -0.5(6) . . . . ?
C61 C66 C65 C64 0.3(6) . . . . ?
C68 C69 C70 C67 -69.9(4) . . . 2_666 ?
C44 C39 C40 C41 2.7(5) . . . . ?
C44 C43 C42 C41 0.9(6) . . . . ?
C55 P3 N3 Y1 122.77(12) . . . . ?
C55 P3 N3 C45 -43.1(3) . . . . ?
C55 P3 C61 C62 139.5(3) . . . . ?
C55 P3 C61 C66 -48.4(3) . . . . ?
C55 C60 C59 C58 0.1(7) . . . . ?
C55 C56 C57 C58 -0.2(7) . . . . ?
C12 C11 C16 C15 -1.0(5) . . . . ?
C12 C13 C14 C15 1.1(8) . . . . ?
C38 C33 C34 C35 1.5(5) . . . . ?
C38 C36 C37 C35 1.7(6) . . . . ?
C1 C2 C3 C6 -58.0(5) . . . . ?
C1 C2 C3 C10 59.6(5) . . . . ?
C1 C4 C5 C6 62.3(5) . . . . ?
C1 C4 C5 C9 -58.6(5) . . . . ?
C1 C7 C8 C9 60.7(6) . . . . ?
C1 C7 C8 C10 -61.0(6) . . . . ?
C40 C39 C44 C43 -3.5(5) . . . . ?
C40 C41 C42 C43 -1.7(6) . . . . ?
C45 C46 C47 C53 59.6(5) . . . . ?
C45 C46 C47 C50 -61.2(5) . . . . ?
C45 C48 C49 C54 -60.2(5) . . . . ?
C45 C48 C49 C50 59.4(5) . . . . ?
C45 C51 C52 C54 60.4(5) . . . . ?
C45 C51 C52 C53 -59.6(5) . . . . ?
C62 C61 C66 C65 -3.0(5) . . . . ?
C62 C63 C64 C65 -2.2(6) . . . . ?
C18 C17 C22 C21 -2.3(6) . . . . ?
C18 C19 C20 C21 0.1(7) . . . . ?
C16 C11 C12 C13 0.7(5) . . . . ?
C16 C15 C14 C13 -1.4(8) . . . . ?
C60 C55 C56 C57 -0.2(6) . . . . ?
C60 C59 C58 C57 -0.5(8) . . . . ?
C56 C55 C60 C59 0.3(6) . . . . ?
C56 C57 C58 C59 0.6(8) . . . . ?
C66 C61 C62 C63 3.1(5) . . . . ?
C66 C65 C64 C63 2.4(7) . . . . ?
C46 C45 C48 C49 -58.6(4) . . . . ?
C46 C45 C51 C52 57.5(4) . . . . ?
C46 C47 C53 C52 -60.7(5) . . . . ?
C46 C47 C50 C49 60.5(5) . . . . ?
C29 C23 C26 C27 -58.2(4) . . . . ?
C29 C23 C24 C25 59.3(4) . . . . ?
C29 C30 C32 C27 59.9(5) . . . . ?
C2 C1 C4 C5 -59.9(5) . . . . ?
C2 C1 C7 C8 59.1(5) . . . . ?
C2 C3 C6 C5 59.8(6) . . . . ?
C2 C3 C10 C8 -58.0(6) . . . . ?
C4 C1 C2 C3 58.5(4) . . . . ?
C4 C1 C7 C8 -58.0(5) . . . . ?
C4 C5 C6 C3 -62.1(5) . . . . ?
C4 C5 C9 C8 61.3(6) . . . . ?
C26 C23 C29 C30 57.2(4) . . . . ?
C26 C23 C24 C25 -57.6(4) . . . . ?
C26 C27 C32 C30 -59.8(5) . . . . ?
C26 C27 C28 C25 60.8(5) . . . . ?
C48 C45 C46 C47 58.8(4) . . . . ?
C48 C45 C51 C52 -58.4(4) . . . . ?
C48 C49 C54 C52 60.2(5) . . . . ?
C48 C49 C50 C47 -59.8(5) . . . . ?
C51 C45 C46 C47 -57.0(4) . . . . ?
C51 C45 C48 C49 58.2(4) . . . . ?
C7 C1 C2 C3 -59.0(4) . . . . ?
C7 C1 C4 C5 56.2(5) . . . . ?
C7 C8 C9 C5 -62.1(6) . . . . ?
C7 C8 C10 C3 59.5(6) . . . . ?
C24 C23 C29 C30 -59.3(4) . . . . ?
C24 C23 C26 C27 57.9(4) . . . . ?
C24 C25 C31 C30 60.5(5) . . . . ?
C24 C25 C28 C27 -60.2(5) . . . . ?
C47 C53 C52 C51 60.5(5) . . . . ?
C47 C53 C52 C54 -59.1(5) . . . . ?
C25 C31 C30 C29 -61.6(5) . . . . ?
C25 C31 C30 C32 58.6(5) . . . . ?
C31 C25 C28 C27 57.9(5) . . . . ?
C31 C30 C32 C27 -59.5(4) . . . . ?
C49 C54 C52 C51 -60.2(5) . . . . ?
C49 C54 C52 C53 59.4(5) . . . . ?
C54 C49 C50 C47 59.7(5) . . . . ?
C53 C47 C50 C49 -60.0(5) . . . . ?
C50 C47 C53 C52 59.7(5) . . . . ?
C50 C49 C54 C52 -59.2(5) . . . . ?
C32 C27 C28 C25 -58.1(5) . . . . ?
C28 C25 C31 C30 -58.2(5) . . . . ?
C28 C27 C32 C30 59.3(5) . . . . ?
C6 C3 C10 C8 59.3(5) . . . . ?
C6 C5 C9 C8 -57.1(5) . . . . ?
C9 C5 C6 C3 57.8(5) . . . . ?
C9 C8 C10 C3 -60.7(5) . . . . ?
C10 C3 C6 C5 -58.1(5) . . . . ?
C10 C8 C9 C5 58.7(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 43.8 0.2 ?
2 0.000 0.000 0.500 250.8 15.7 ?
3 -0.500 0.500 1.000 619.2 38.8 ?
4 0.277 0.384 0.459 15.7 0.7 ?
5 0.723 0.616 0.541 15.7 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_mo_20200609d_0m_a   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note
RESPONSE: These low angle reflections are probably missing due to the
 beam stop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_202011013c_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2162018'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2020-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C84 H90 N3 P4 Pd Yb), 4(C10 H20 K0.5 O4)'
_chemical_formula_sum            'C208 H260 K2 N6 O16 P8 Pd2 Yb2'
_chemical_formula_weight         3985.04
_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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   15.94(3)
_cell_length_b                   25.30(5)
_cell_length_c                   28.99(5)
_cell_angle_alpha                95.28(8)
_cell_angle_beta                 105.02(11)
_cell_angle_gamma                91.01(9)
_cell_volume                     11233(34)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            259815
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.681
_diffrn_reflns_theta_min         2.844
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                32754
_reflns_number_total             55260
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.626
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2424
_refine_ls_number_reflns         55260
_refine_ls_number_restraints     8291
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²+62.5219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.2151
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C207-C203 = C207-C183 = C205-C183
 1.54 with sigma of 0.001
 O15-C203 = O15-C205
 1.43 with sigma of 0.001
 C6AA-C5AA
 1.54 with sigma of 0.001
 C5AA-C4AA
 1.54 with sigma of 0.001
 O12-C4AA = O12-C7AA
 1.43 with sigma of 0.001
 C186-C182
 1.54 with sigma of 0.001
 O1AA-C3AA = O1AA-C186
 1.43 with sigma of 0.001
 C3AA-C186
 2.28 with sigma of 0.001
 C199-C200
 1.54 with sigma of 0.001
 O11-C199
 1.47 with sigma of 0.001
 O11-C181
 1.47 with sigma of 0.001
 C181-C199
 2.1 with sigma of 0.01
 O2A-K2
 2.78 with sigma of 0.01
 C0BA-C9AA
 2.4 with sigma of 0.01
 O14-K3
 2.78 with sigma of 0.01
 K3-O11A
 2.78 with sigma of 0.01
 O14A-K3
 2.78 with sigma of 0.01
 O11A-K3
 2.78 with sigma of 0.01
 O10A-C1H
 2.137 with sigma of 0.01
 O10A-C1I
 1.47 with sigma of 0.01
 O10A-K3
 2.78 with sigma of 0.01
 O5-K1
 2.78 with sigma of 0.01
 C143-C188 = C0AA-C1AA = C2AA-C3AA = C140-C190 = C171-C192 = C181-C184
 1.54 with sigma of 0.001
 C1U-C1T
 1.54 with sigma of 0.01
 C1U-C197
 1.54 with sigma of 0.01
 O9'-C1T
 1.43 with sigma of 0.01
 C1S-C197
 1.54 with sigma of 0.01
 C1U-C1S
 2.48 with sigma of 0.01
 O0AB-K4
 2.7 with sigma of 0.01
 O8A-C1AB
 2.3 with sigma of 0.01
 C1V_$4-C0AB
 2.35 with sigma of 0.01
 C3AB-O0AB
 2.3 with sigma of 0.01
 C1X-C1Z
 2.3 with sigma of 0.01
 O8A_$4-C1W
 2.3 with sigma of 0.01
 H173-H1YB
 2.1 with sigma of 0.01
 O3A-C1A \\sim O3-C120
 with sigma of 0.02
 C154-C120 \\sim C1D-C1A
 with sigma of 0.02
 O7-C154 \\sim O7A-C1D
 with sigma of 0.02
 O7-C174 \\sim O7A-C1F
 with sigma of 0.02
 C174-C169 \\sim C1F-C1E
 with sigma of 0.02
 O2-C169 \\sim O2A-C1E
 with sigma of 0.02
 O2-C125 \\sim O2A-C1B
 with sigma of 0.02
 C127-C125 \\sim C1B-C1C
 with sigma of 0.02
 K2-O7A \\sim K2-O7
 with sigma of 0.02
 K2-O3A \\sim K2-O3
 with sigma of 0.02
 O6-C140 \\sim O6'-C8AA
 with sigma of 0.02
 C9AA-C8AA \\sim C190-C140
 with sigma of 0.02
 C9AA-C204 \\sim C204-C190
 with sigma of 0.02
 C204-C0BA \\sim C204-C168
 with sigma of 0.02
 O6'-C0BA \\sim O6-C168
 with sigma of 0.02
 K2-O6' \\sim K2-O6
 with sigma of 0.02
 C192-C171 \\sim C1G-C1L
 with sigma of 0.02
 O10-C171 \\sim O10A-C1G
 with sigma of 0.02
 O10-C184 \\sim O10A-C1I
 with sigma of 0.02
 C184-C181 \\sim C1H-C1I
 with sigma of 0.02
 O11-C181 \\sim O11A-C1H
 with sigma of 0.02
 O11A-C1J \\sim O11-C199
 with sigma of 0.02
 C200-C199 \\sim C1K-C1J
 with sigma of 0.02
 O14-C200 \\sim O14A-C1K
 with sigma of 0.02
 C1N-C1M \\sim C131-C108
 with sigma of 0.02
 O4A-C1N \\sim O4-C131
 with sigma of 0.02
 K1-O4A \\sim K1-O4
 with sigma of 0.02
 O4A-C1P \\sim O4-C134
 with sigma of 0.02
 C134-C132 \\sim C1P-C1O
 with sigma of 0.02
 O5A-C1O \\sim O5-C132
 with sigma of 0.02
 O5-C175 \\sim O5A-C1R
 with sigma of 0.02
 C1Q-C1R \\sim C175-C147
 with sigma of 0.02
 O1-C147 \\sim O1A-C1Q
 with sigma of 0.02
 K1-O1 \\sim K1-O1A
 with sigma of 0.02
 O9-C180 \\sim O9'-C1S
 with sigma of 0.02
 C1S-C197 \\sim C197-C180
 with sigma of 0.02
 C197-C188 \\sim C197-C1U
 with sigma of 0.02
 C1T-C1U \\sim C188-C143
 with sigma of 0.02
 O9-C143 \\sim O9'-C1T
 with sigma of 0.02
 O9'-C1S \\sim O9-C180
 with sigma of 0.02
 K1-O9' \\sim K1-O9
 with sigma of 0.02
 K4-O8 \\sim K4-O8A
 with sigma of 0.02
 O8-C0AA \\sim O8A-C0AB
 with sigma of 0.02
 C1AA-C0AA \\sim C1AB-C0AB
 with sigma of 0.02
 O0AA-C1AA \\sim O0AB-C1AB
 with sigma of 0.02
 O0AA-C2AA \\sim O0AB-C2AB
 with sigma of 0.02
 O1AA-C186 \\sim O1AB-C1W
 with sigma of 0.02
 C186-C182 \\sim C1W-C1V
 with sigma of 0.02
 K4-O1AA \\sim K4-O1AB
 with sigma of 0.02
 O0AB-C2AB \\sim O1AA-C186
 with sigma of 0.02
 O0AB-C2AB \\sim O0AA-C2AA
 with sigma of 0.02
 C3AA-C2AA \\sim C3AB-C2AB
 with sigma of 0.02
 O1AA-C3AA \\sim O1AB-C3AB
 with sigma of 0.02
 O15-C1Y \\sim O15-C203
 with sigma of 0.02
 C1Y-C1Z \\sim C207-C203
 with sigma of 0.02
 C1Z-C2A \\sim C207-C183
 with sigma of 0.02
 C1X-C2A \\sim C205-C183
 with sigma of 0.02
 O15-C1X \\sim O15-C205
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C27 \\sim C111 \\sim C92 \\sim C104 \\sim C34 \\sim C2 \\sim C3 \\sim
C18 \\sim C67 \\sim C101 \\sim C83 \\sim C48 \\sim C4 \\sim C5 \\sim C12 \\sim
C38 \\sim C73 \\sim C98 \\sim C74 \\sim C6 \\sim C33 \\sim C91 \\sim C72 \\sim
C76 \\sim C47 \\sim C7 \\sim C8 \\sim C42 \\sim C82 \\sim C81 \\sim C43 \\sim
C9 \\sim C31 \\sim C114 \\sim C124 \\sim C123 \\sim C65 \\sim C10 \\sim C11
\\sim C14 \\sim C45 \\sim C80 \\sim C93 \\sim C54 \\sim C13 \\sim C24 \\sim C58
\\sim C87 \\sim C113 \\sim C49 \\sim C15 \\sim C16 \\sim C77 \\sim C103 \\sim
C100 \\sim C59 \\sim C17 \\sim C26 \\sim C66 \\sim C60 \\sim C39 \\sim C53
\\sim C19 \\sim C29 \\sim C107 \\sim C146 \\sim C105 \\sim C52 \\sim C20 \\sim
C23 \\sim C44 \\sim C75 \\sim C79 \\sim C37 \\sim C21 \\sim C22 \\sim C25 \\sim
C28 \\sim C41 \\sim C40 \\sim C51 \\sim C86 \\sim C62 \\sim C30 \\sim C56 \\sim
C69 \\sim C63 \\sim C129 \\sim C96 \\sim C32 \\sim C35 \\sim C36 \\sim C46
\\sim C50 \\sim C55 \\sim C57 \\sim C61 \\sim C64 \\sim C68 \\sim C70 \\sim C71
\\sim C78 \\sim C149 \\sim C160 \\sim C167 \\sim C176 \\sim C155 \\sim C84
\\sim C85 \\sim C88 \\sim C89 \\sim C90 \\sim C94 \\sim C148 \\sim C177 \\sim
C170 \\sim C161 \\sim C156 \\sim C95 \\sim C97 \\sim C99 \\sim C102 \\sim C106
\\sim C108 \\sim C109 \\sim C110 \\sim C112 \\sim C115 \\sim C116 \\sim C117
\\sim C118 \\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C125 \\sim C126
\\sim C127 \\sim C128 \\sim C130 \\sim C131 \\sim C132 \\sim C133 \\sim C134
\\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C140 \\sim C141 \\sim C150
\\sim C194 \\sim C187 \\sim C191 \\sim C173 \\sim C142 \\sim C143 \\sim C144
\\sim C145 \\sim C147 \\sim C151 \\sim C152 \\sim C163 \\sim C189 \\sim C196
\\sim C198 \\sim C165 \\sim C153 \\sim C154 \\sim C157 \\sim C158 \\sim C159
\\sim C162 \\sim C164 \\sim C166 \\sim C168 \\sim C169 \\sim C171 \\sim C174
\\sim C175 \\sim C178 \\sim C179 \\sim C180 \\sim C181 \\sim C182 \\sim C183
\\sim C184 \\sim C185 \\sim C186 \\sim C188 \\sim C190 \\sim C197 \\sim C199
\\sim C200 \\sim C203 \\sim C204 \\sim C205 \\sim C207 \\sim C192 \\sim C0AA
\\sim C1AA \\sim C2AA \\sim C3AA \\sim C6AA \\sim C7AA \\sim C5AA \\sim C4AA
\\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C0BA \\sim
C9AA \\sim C8AA \\sim C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L
\\sim C1M \\sim C1N \\sim C1O \\sim C1P \\sim C1Q \\sim C1R \\sim C1S \\sim C1T
\\sim C1U \\sim C1V \\sim C1W \\sim C0AB \\sim C1AB \\sim C2AB \\sim C3AB \\sim
C1X \\sim C1Y \\sim C1Z \\sim C2A \\sim K1 \\sim K2 \\sim K3 \\sim K4 \\sim O1
\\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim
O10 \\sim O11 \\sim O12 \\sim O14 \\sim O15 \\sim O0AA \\sim O1AA \\sim O2A
\\sim O3A \\sim O7A \\sim O6' \\sim O10A \\sim O11A \\sim O14A \\sim O1A \\sim
O4A \\sim O5A \\sim O9' \\sim O8A \\sim O0AB \\sim O1AB: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq, Uanis(K3) \\sim Ueq, Uanis(K4) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O0AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O15) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O15) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O14)
\\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(K4) \\sim Ueq, Uanis(K3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O1AA, O11, O14, K4, K3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H19C)=Sof(H19D)=Sof(H20C)=Sof(H20D)=Sof(O2A)=Sof(O3A)=Sof(O7A)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C1F)=Sof(H1FA)=
 Sof(H1FB)=Sof(O6')=Sof(C0BA)=Sof(H0BA)=Sof(H0BB)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=
 Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=Sof(O9')=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C1T)=
 Sof(H1TA)=Sof(H1TB)=Sof(C1U)=Sof(H1UA)=Sof(H1UB)=1-FVAR(1)
 Sof(O2)=Sof(O3)=Sof(O6)=Sof(O7)=Sof(O9)=Sof(C120)=Sof(H12C)=Sof(H12D)=
 Sof(C125)=Sof(H12E)=Sof(H12F)=Sof(C127)=Sof(H12G)=Sof(H12H)=Sof(C140)=
 Sof(H14I)=Sof(H14J)=Sof(C143)=Sof(H14E)=Sof(H14F)=Sof(C154)=Sof(H15E)=
 Sof(H15F)=Sof(C168)=Sof(H16E)=Sof(H16F)=Sof(C169)=Sof(H16G)=Sof(H16H)=
 Sof(C174)=Sof(H17E)=Sof(H17F)=Sof(C180)=Sof(H18C)=Sof(H18D)=Sof(C188)=
 Sof(H18E)=Sof(H18F)=Sof(C190)=Sof(H19E)=Sof(H19F)=Sof(H19A)=Sof(H19B)=
 Sof(H20A)=Sof(H20B)=FVAR(1)
 Sof(O10A)=Sof(O11A)=Sof(O14A)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C1H)=Sof(H1HA)=
 Sof(H1HB)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(C1K)=
 Sof(H1KA)=Sof(H1KB)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=1-FVAR(2)
 Sof(O10)=Sof(O11)=Sof(O14)=Sof(C171)=Sof(H17G)=Sof(H17H)=Sof(C181)=Sof(H18M)=
 Sof(H18N)=Sof(C184)=Sof(H18O)=Sof(H18P)=Sof(C199)=Sof(H19G)=Sof(H19H)=
 Sof(C200)=Sof(H20K)=Sof(H20L)=Sof(C192)=Sof(H19I)=Sof(H19J)=FVAR(2)
 Sof(O1A)=Sof(O4A)=Sof(O5A)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(C1N)=Sof(H1NA)=
 Sof(H1NB)=Sof(C1O)=Sof(H1OA)=Sof(H1OB)=Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(C1Q)=
 Sof(H1QA)=Sof(H1QB)=Sof(C1R)=Sof(H1RA)=Sof(H1RB)=1-FVAR(3)
 Sof(O1)=Sof(O4)=Sof(O5)=Sof(C108)=Sof(H10G)=Sof(H10H)=Sof(C131)=Sof(H13K)=
 Sof(H13L)=Sof(C132)=Sof(H13M)=Sof(H13N)=Sof(C134)=Sof(H13O)=Sof(H13P)=
 Sof(C147)=Sof(H14G)=Sof(H14H)=Sof(C175)=Sof(H17C)=Sof(H17D)=FVAR(3)
 Sof(O8A)=Sof(C1V)=Sof(H1VA)=Sof(H1VB)=Sof(C1W)=Sof(H1WA)=Sof(H1WB)=Sof(O0AB)=
 Sof(C0AB)=Sof(H0AC)=Sof(H0AD)=Sof(C1AB)=Sof(H1AE)=Sof(H1AF)=Sof(C2AB)=
 Sof(H2AC)=Sof(H2AD)=Sof(C3AB)=Sof(H3AC)=Sof(H3AD)=Sof(O1AB)=1-FVAR(4)
 Sof(O8)=Sof(C182)=Sof(H18G)=Sof(H18H)=Sof(C186)=Sof(H18K)=Sof(H18L)=Sof(O0AA)=
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C1AA)=Sof(H1AC)=Sof(H1AD)=Sof(C2AA)=
 Sof(H2AA)=Sof(H2AB)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(O1AA)=FVAR(4)
 Sof(C1X)=Sof(H1XA)=Sof(H1XB)=Sof(C1Y)=Sof(H1YA)=Sof(H1YB)=Sof(C1Z)=Sof(H1ZA)=
 Sof(H1ZB)=Sof(C2A)=Sof(H2AE)=Sof(H2AF)=1-FVAR(5)
 Sof(C183)=Sof(H18I)=Sof(H18J)=Sof(C203)=Sof(H20E)=Sof(H20F)=Sof(C205)=
 Sof(H20G)=Sof(H20H)=Sof(C207)=Sof(H20I)=Sof(H20J)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C71(H71), C89(H89), C90(H90), C95(H95), C97(H97), C117(H117), C118(H118),
 C119(H119), C121(H121), C122(H122), C126(H126), C137(H137), C145(H145),
 C153(H153), C158(H158), C159(H159), C164(H164), C179(H179)
6.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C32(H32A,H32B), C36(H36A,H36B), C46(H46A,H46B), C50(H50A,
 H50B), C55(H55A,H55B), C57(H57A,H57B), C61(H61A,H61B), C64(H64A,H64B),
 C68(H68A,H68B), C70(H70A,H70B), C84(H84A,H84B), C85(H85A,H85B), C88(H88A,H88B),
  C99(H99A,H99B), C102(H10A,H10B), C106(H10E,H10F), C108(H10G,H10H), C109(H10C,
 H10D), C110(H11E,H11F), C112(H11A,H11B), C115(H11G,H11H), C116(H11C,H11D),
 C120(H12C,H12D), C125(H12E,H12F), C127(H12G,H12H), C128(H12A,H12B), C130(H13G,
 H13H), C131(H13K,H13L), C132(H13M,H13N), C133(H13A,H13B), C134(H13O,H13P),
 C135(H13C,H13D), C136(H13E,H13F), C138(H13I,H13J), C140(H14I,H14J), C142(H14A,
 H14B), C143(H14E,H14F), C144(H14C,H14D), C147(H14G,H14H), C151(H15A,H15B),
 C154(H15E,H15F), C157(H15C,H15D), C162(H16A,H16B), C166(H16C,H16D), C168(H16E,
 H16F), C169(H16G,H16H), C171(H17G,H17H), C174(H17E,H17F), C175(H17C,H17D),
 C178(H17A,H17B), C180(H18C,H18D), C181(H18M,H18N), C182(H18G,H18H), C183(H18I,
 H18J), C184(H18O,H18P), C185(H18A,H18B), C186(H18K,H18L), C188(H18E,H18F),
 C190(H19E,H19F), C197(H19A,H19B), C197(H19C,H19D), C199(H19G,H19H), C200(H20K,
 H20L), C203(H20E,H20F), C204(H20A,H20B), C204(H20C,H20D), C205(H20G,H20H),
 C207(H20I,H20J), C192(H19I,H19J), C0AA(H0AA,H0AB), C1AA(H1AC,H1AD), C2AA(H2AA,
 H2AB), C3AA(H3AA,H3AB), C6AA(H6AA,H6AB), C7AA(H7AA,H7AB), C5AA(H5AA,H5AB),
 C4AA(H4AA,H4AB), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,
 H1DB), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C0BA(H0BA,H0BB), C9AA(H9AA,H9AB),
 C8AA(H8AA,H8AB), C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C1J(H1JA,
 H1JB), C1K(H1KA,H1KB), C1L(H1LA,H1LB), C1M(H1MA,H1MB), C1N(H1NA,H1NB),
 C1O(H1OA,H1OB), C1P(H1PA,H1PB), C1Q(H1QA,H1QB), C1R(H1RA,H1RB), C1S(H1SA,H1SB),
  C1T(H1TA,H1TB), C1U(H1UA,H1UB), C1V(H1VA,H1VB), C1W(H1WA,H1WB), C0AB(H0AC,
 H0AD), C1AB(H1AE,H1AF), C2AB(H2AC,H2AD), C3AB(H3AC,H3AD), C1X(H1XA,H1XB),
 C1Y(H1YA,H1YB), C1Z(H1ZA,H1ZB), C2A(H2AE,H2AF)
6.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C111(H111), C92(H92), C104(H104), C34(H34), C18(H18), C67(H67),
 C101(H101), C83(H83), C48(H48), C12(H12), C38(H38), C73(H73), C98(H98),
 C74(H74), C33(H33), C91(H91), C72(H72), C76(H76), C47(H47), C7(H7), C42(H42),
 C82(H82), C81(H81), C43(H43), C31(H31), C114(H114), C124(H124), C123(H123),
 C65(H65), C11(H11), C45(H45), C80(H80), C93(H93), C54(H54), C24(H24), C58(H58),
  C87(H87), C113(H113), C49(H49), C15(H15), C77(H77), C103(H103), C100(H100),
 C59(H59), C26(H26), C66(H66), C60(H60), C39(H39), C53(H53), C29(H29),
 C107(H107), C146(H146), C105(H105), C52(H52), C20(H20), C44(H44), C75(H75),
 C79(H79), C37(H37), C41(H41), C40(H40), C51(H51), C86(H86), C62(H62), C56(H56),
  C69(H69), C63(H63), C129(H129), C96(H96), C149(H149), C160(H160), C167(H167),
 C176(H176), C155(H155), C148(H148), C177(H177), C170(H170), C161(H161),
 C156(H156), C150(H150), C194(H194), C187(H187), C191(H191), C173(H173),
 C163(H163), C189(H189), C196(H196), C198(H198), C165(H165)
6.d Fitted hexagon refined as free rotating group:
 C1(C27,C111,C92,C104,C34), C3(C18,C67,C101,C83,C48), C5(C12,C38,C73,C98,C74),
 C6(C33,C91,C72,C76,C47), C7(C8,C42,C82,C81,C43), C9(C31,C114,C124,C123,C65),
 C11(C14,C45,C80,C93,C54), C13(C24,C58,C87,C113,C49), C15(C16,C77,C103,C100,
 C59), C17(C26,C66,C60,C39,C53), C19(C29,C107,C146,C105,C52), C20(C23,C44,C75,
 C79,C37), C28(C41,C40,C51,C86,C62), C30(C56,C69,C63,C129,C96), C78(C149,C160,
 C167,C176,C155), C94(C148,C177,C170,C161,C156), C141(C150,C194,C187,C191,C173),
  C152(C163,C189,C196,C198,C165)
;
_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 1.36892(2) 1.27760(2) 0.24478(2) 0.04151(8) Uani 1 1 d . . . . .
Yb2 Yb 1.87599(2) 1.77752(2) 0.24487(2) 0.04177(8) Uani 1 1 d . . . . .
Pd1 Pd 1.84714(3) 1.85178(2) 0.32435(2) 0.03477(11) Uani 1 1 d . . . . .
Pd2 Pd 1.47717(3) 1.35167(2) 0.32445(2) 0.03465(11) Uani 1 1 d . . . . .
K1 K 1.500000 1.000000 0.500000 0.0590(5) Uani 1 2 d DS TU P . .
P1 P 1.84973(11) 1.76367(6) 0.34126(6) 0.0357(3) Uani 1 1 d . . . . .
P2 P 1.49108(11) 1.26378(6) 0.34119(6) 0.0362(3) Uani 1 1 d . . . . .
K2 K 1.000000 1.500000 0.500000 0.0593(6) Uani 1 2 d DS TU P . .
P3 P 1.48268(12) 1.37272(7) 0.25043(6) 0.0397(4) Uani 1 1 d . . . . .
P4 P 1.48823(12) 1.41217(7) 0.38953(6) 0.0421(4) Uani 1 1 d . . . . .
P5 P 1.76813(12) 1.87271(7) 0.25025(6) 0.0394(4) Uani 1 1 d . . . . .
P6 P 1.90090(12) 1.91224(7) 0.38937(6) 0.0423(4) Uani 1 1 d . . . . .
K3 K 1.000000 1.500000 0.000000 0.0911(8) Uani 1 2 d DS TU P . .
K4 K 1.000000 1.000000 0.000000 0.0916(9) Uani 1 2 d DS TU P C .
P7 P 1.19933(15) 1.22627(9) 0.19333(9) 0.0634(6) Uani 1 1 d . . . . .
P8 P 1.99430(16) 1.72598(9) 0.19352(9) 0.0648(6) Uani 1 1 d . . . . .
N1 N 1.4555(4) 1.2226(2) 0.29413(19) 0.0405(12) Uani 1 1 d . . . . .
N2 N 2.0115(4) 1.7791(3) 0.2307(2) 0.0524(15) Uani 1 1 d . . . . .
N3 N 1.8382(4) 1.7222(2) 0.29390(19) 0.0396(12) Uani 1 1 d . . . . .
N4 N 1.7677(4) 1.8293(2) 0.20601(19) 0.0452(13) Uani 1 1 d . . . . .
N5 N 1.4386(4) 1.3295(2) 0.20626(19) 0.0447(13) Uani 1 1 d . . . . .
N6 N 1.2179(4) 1.2787(3) 0.2307(2) 0.0576(16) Uani 1 1 d . . . . .
O1 O 1.4003(12) 0.9213(6) 0.5206(7) 0.070(2) Uani 0.441(14) 1 d D U . A 1
C1 C 1.6055(2) 1.25382(19) 0.36815(18) 0.0497(12) Uani 1 1 d . U . . .
C27 C 1.6369(3) 1.22207(19) 0.40501(18) 0.0570(13) Uani 1 1 d G U . . .
H27 H 1.598445 1.205133 0.418682 0.068 Uiso 1 1 calc R . . . .
C111 C 1.7258(3) 1.2156(2) 0.42143(17) 0.0635(17) Uani 1 1 d G U . . .
H111 H 1.746772 1.194410 0.446089 0.076 Uiso 1 1 calc R . . . .
C92 C 1.7833(2) 1.2410(2) 0.4010(2) 0.0678(18) Uani 1 1 d G U . . .
H92 H 1.842740 1.236671 0.411974 0.081 Uiso 1 1 calc R . . . .
C104 C 1.7519(3) 1.2727(2) 0.3641(2) 0.0641(16) Uani 1 1 d G U . . .
H104 H 1.790382 1.289655 0.350451 0.077 Uiso 1 1 calc R . . . .
C34 C 1.6630(3) 1.27914(19) 0.34771(16) 0.0566(14) Uani 1 1 d G U . . .
H34 H 1.642055 1.300378 0.323043 0.068 Uiso 1 1 calc R . . . .
C2 C 1.4759(6) 1.1681(3) 0.2839(3) 0.0561(13) Uani 1 1 d . U . . .
O2 O 1.0978(8) 1.4097(4) 0.5111(5) 0.0684(16) Uani 0.578(8) 1 d D U . B 1
C3 C 1.4457(4) 1.43739(17) 0.2346(2) 0.0576(14) Uani 1 1 d . U . . .
C18 C 1.3625(3) 1.4483(2) 0.2386(2) 0.0664(16) Uani 1 1 d G U . . .
H18 H 1.330771 1.423368 0.249588 0.080 Uiso 1 1 calc R . . . .
C67 C 1.3269(3) 1.4963(2) 0.2261(2) 0.0798(19) Uani 1 1 d G U . . .
H67 H 1.271254 1.503616 0.228773 0.096 Uiso 1 1 calc R . . . .
C101 C 1.3744(4) 1.53355(18) 0.2096(2) 0.082(2) Uani 1 1 d G U . . .
H101 H 1.350513 1.565717 0.201279 0.099 Uiso 1 1 calc R . . . .
C83 C 1.4575(4) 1.52268(19) 0.2056(2) 0.077(2) Uani 1 1 d G U . . .
H83 H 1.489292 1.547570 0.194598 0.093 Uiso 1 1 calc R . . . .
C48 C 1.4932(3) 1.4746(2) 0.2181(2) 0.0674(16) Uani 1 1 d G U . . .
H48 H 1.548812 1.467321 0.215413 0.081 Uiso 1 1 calc R . . . .
O3 O 0.8466(8) 1.4960(5) 0.4287(5) 0.0711(18) Uani 0.578(8) 1 d D U . B 1
C4 C 2.0842(7) 1.8156(4) 0.2454(4) 0.0780(16) Uani 1 1 d . U . . .
C5 C 1.9435(3) 1.7480(2) 0.38797(15) 0.0500(13) Uani 1 1 d . U . . .
C12 C 1.9532(3) 1.7659(2) 0.43592(17) 0.0563(13) Uani 1 1 d G U . . .
H12 H 1.907504 1.781940 0.445403 0.068 Uiso 1 1 calc R . . . .
C38 C 2.0313(4) 1.7599(2) 0.46968(13) 0.0681(17) Uani 1 1 d G U . . .
H38 H 2.037802 1.771921 0.501759 0.082 Uiso 1 1 calc R . . . .
C73 C 2.0996(3) 1.7360(2) 0.45550(18) 0.0733(18) Uani 1 1 d G U . . .
H73 H 2.151866 1.731952 0.478091 0.088 Uiso 1 1 calc R . . . .
C98 C 2.0899(3) 1.7180(2) 0.4076(2) 0.0710(19) Uani 1 1 d G U . . .
H98 H 2.135634 1.702000 0.398067 0.085 Uiso 1 1 calc R . . . .
C74 C 2.0118(3) 1.7240(2) 0.37379(14) 0.0592(15) Uani 1 1 d G U . . .
H74 H 2.005336 1.712018 0.341710 0.071 Uiso 1 1 calc R . . . .
C6 C 1.7624(3) 1.75430(19) 0.36711(18) 0.0501(12) Uani 1 1 d . U . . .
C33 C 1.7667(3) 1.72272(19) 0.40436(18) 0.0554(13) Uani 1 1 d G U . . .
H33 H 1.817991 1.706403 0.417623 0.066 Uiso 1 1 calc R . . . .
C91 C 1.6943(3) 1.7155(2) 0.42178(17) 0.0638(15) Uani 1 1 d G U . . .
H91 H 1.697135 1.694380 0.446703 0.077 Uiso 1 1 calc R . . . .
C72 C 1.6176(3) 1.7399(2) 0.4020(2) 0.0655(17) Uani 1 1 d G U . . .
H72 H 1.569153 1.735072 0.413609 0.079 Uiso 1 1 calc R . . . .
C76 C 1.6133(3) 1.7715(2) 0.3647(2) 0.0655(17) Uani 1 1 d G U . . .
H76 H 1.562027 1.787787 0.351434 0.079 Uiso 1 1 calc R . . . .
C47 C 1.6857(3) 1.77868(19) 0.34728(17) 0.0590(14) Uani 1 1 d G U . . .
H47 H 1.682883 1.799811 0.322353 0.071 Uiso 1 1 calc R . . . .
O4 O 1.5746(12) 0.9796(6) 0.4260(6) 0.0694(17) Uani 0.441(14) 1 d D U . A 1
C7 C 1.8747(3) 1.9489(2) 0.2383(2) 0.0655(16) Uani 1 1 d . U . . .
H7 H 1.916279 1.924408 0.249057 0.079 Uiso 1 1 calc R . . . .
C8 C 1.7875(4) 1.93704(17) 0.2344(2) 0.0578(13) Uani 1 1 d G U . . .
C42 C 1.7254(3) 1.9737(2) 0.2183(2) 0.0663(15) Uani 1 1 d G U . . .
H42 H 1.667068 1.965747 0.215721 0.080 Uiso 1 1 calc R . . . .
C82 C 1.7504(4) 2.0223(2) 0.2060(2) 0.0766(19) Uani 1 1 d G U . . .
H82 H 1.708839 2.046801 0.195231 0.092 Uiso 1 1 calc R . . . .
C81 C 1.8376(4) 2.03417(18) 0.2099(2) 0.0786(19) Uani 1 1 d G U . . .
H81 H 1.854330 2.066659 0.201654 0.094 Uiso 1 1 calc R . . . .
C43 C 1.8997(3) 1.9975(2) 0.2260(2) 0.0751(18) Uani 1 1 d G U . . .
H43 H 1.958051 2.005463 0.228567 0.090 Uiso 1 1 calc R . . . .
C9 C 1.6625(3) 1.8799(2) 0.2605(2) 0.0554(13) Uani 1 1 d . U . . .
C31 C 1.6434(3) 1.92363(18) 0.2881(2) 0.0619(15) Uani 1 1 d G U . . .
H31 H 1.683990 1.951833 0.299194 0.074 Uiso 1 1 calc R . . . .
C114 C 1.5636(4) 1.9252(2) 0.2992(2) 0.0717(18) Uani 1 1 d G U . . .
H114 H 1.550886 1.954415 0.317719 0.086 Uiso 1 1 calc R . . . .
C124 C 1.5030(3) 1.8830(3) 0.2827(2) 0.0755(19) Uani 1 1 d G U . . .
H124 H 1.449606 1.884052 0.290112 0.091 Uiso 1 1 calc R . . . .
C123 C 1.5220(3) 1.8393(2) 0.2550(2) 0.0750(18) Uani 1 1 d G U . . .
H123 H 1.481426 1.811107 0.243980 0.090 Uiso 1 1 calc R . . . .
C65 C 1.6018(4) 1.83776(19) 0.2439(2) 0.0682(16) Uani 1 1 d G U . . .
H65 H 1.614530 1.808522 0.225456 0.082 Uiso 1 1 calc R . . . .
C10 C 1.8079(6) 1.6680(3) 0.2837(3) 0.0562(13) Uani 1 1 d . U . . .
C11 C 1.7990(3) 1.8713(2) 0.43748(15) 0.0561(13) Uani 1 1 d . U . . .
H11 H 1.758637 1.867087 0.407643 0.067 Uiso 1 1 calc R . . . .
C14 C 1.8803(3) 1.8954(2) 0.44235(15) 0.0542(13) Uani 1 1 d G U . . .
C45 C 1.9405(3) 1.9016(2) 0.48694(18) 0.0624(14) Uani 1 1 d G U . . .
H45 H 1.994929 1.917734 0.490198 0.075 Uiso 1 1 calc R . . . .
C80 C 1.9195(3) 1.8838(2) 0.52665(15) 0.0735(19) Uani 1 1 d G U . . .
H80 H 1.959821 1.887966 0.556483 0.088 Uiso 1 1 calc R . . . .
C93 C 1.8382(4) 1.8597(2) 0.52178(16) 0.0709(18) Uani 1 1 d G U . . .
H93 H 1.824121 1.847758 0.548349 0.085 Uiso 1 1 calc R . . . .
C54 C 1.7779(3) 1.8534(2) 0.47719(19) 0.0663(16) Uani 1 1 d G U . . .
H54 H 1.723529 1.837318 0.473930 0.080 Uiso 1 1 calc R . . . .
C13 C 1.5634(3) 1.3948(2) 0.44267(15) 0.0531(13) Uani 1 1 d . U . . .
C24 C 1.6384(3) 1.3709(2) 0.43708(15) 0.0564(14) Uani 1 1 d G U . . .
H24 H 1.649173 1.366446 0.406961 0.068 Uiso 1 1 calc R . . . .
C58 C 1.6974(3) 1.3535(2) 0.4765(2) 0.0654(16) Uani 1 1 d G U . . .
H58 H 1.747573 1.337510 0.472774 0.079 Uiso 1 1 calc R . . . .
C87 C 1.6813(3) 1.3602(2) 0.52153(16) 0.0722(19) Uani 1 1 d G U . . .
H87 H 1.720726 1.348565 0.547913 0.087 Uiso 1 1 calc R . . . .
C113 C 1.6062(4) 1.3841(2) 0.52712(14) 0.0719(19) Uani 1 1 d G U . . .
H113 H 1.595480 1.388557 0.557241 0.086 Uiso 1 1 calc R . . . .
C49 C 1.5473(3) 1.4015(2) 0.48769(18) 0.0601(14) Uani 1 1 d G U . . .
H49 H 1.497079 1.417493 0.491428 0.072 Uiso 1 1 calc R . . . .
C15 C 1.3477(4) 1.37192(16) 0.4103(2) 0.0610(13) Uani 1 1 d . U . . .
H15 H 1.366762 1.339835 0.399307 0.073 Uiso 1 1 calc R . . . .
C16 C 1.3918(3) 1.4193(2) 0.40867(19) 0.0547(14) Uani 1 1 d G U . . .
C77 C 1.3633(3) 1.46726(16) 0.4251(2) 0.0627(15) Uani 1 1 d G U . . .
H77 H 1.392803 1.498951 0.424010 0.075 Uiso 1 1 calc R . . . .
C103 C 1.2906(4) 1.46784(19) 0.4432(2) 0.0742(16) Uani 1 1 d G U . . .
H103 H 1.271458 1.499933 0.454197 0.089 Uiso 1 1 calc R . . . .
C100 C 1.2464(3) 1.4205(2) 0.4448(2) 0.0708(15) Uani 1 1 d G U . . .
H100 H 1.197764 1.420867 0.456939 0.085 Uiso 1 1 calc R . . . .
C59 C 1.2750(3) 1.37251(19) 0.4284(2) 0.0721(17) Uani 1 1 d G U . . .
H59 H 1.245415 1.340817 0.429495 0.087 Uiso 1 1 calc R . . . .
C17 C 1.4452(3) 1.2481(2) 0.38763(15) 0.0489(12) Uani 1 1 d . U . . .
C26 C 1.4827(3) 1.2660(2) 0.43548(17) 0.0561(13) Uani 1 1 d G U . . .
H26 H 1.538129 1.282175 0.444597 0.067 Uiso 1 1 calc R . . . .
C66 C 1.4372(4) 1.2598(2) 0.46971(13) 0.0660(16) Uani 1 1 d G U . . .
H66 H 1.462268 1.271752 0.501728 0.079 Uiso 1 1 calc R . . . .
C60 C 1.3543(4) 1.2356(2) 0.45609(17) 0.0724(17) Uani 1 1 d G U . . .
H60 H 1.323929 1.231390 0.478993 0.087 Uiso 1 1 calc R . . . .
C39 C 1.3169(3) 1.2176(2) 0.40824(19) 0.0731(16) Uani 1 1 d G U . . .
H39 H 1.261448 1.201453 0.399126 0.088 Uiso 1 1 calc R . . . .
C53 C 1.3624(3) 1.2239(2) 0.37401(14) 0.0616(15) Uani 1 1 d G U . . .
H53 H 1.337307 1.211876 0.341994 0.074 Uiso 1 1 calc R . . . .
C19 C 1.5987(3) 1.3796(2) 0.26022(19) 0.0557(13) Uani 1 1 d . U . . .
C29 C 1.6458(3) 1.42334(18) 0.2881(2) 0.0618(16) Uani 1 1 d G U . . .
H29 H 1.616971 1.451388 0.299192 0.074 Uiso 1 1 calc R . . . .
C107 C 1.7362(3) 1.4251(2) 0.2994(2) 0.0719(18) Uani 1 1 d G U . . .
H107 H 1.767718 1.454348 0.318080 0.086 Uiso 1 1 calc R . . . .
C146 C 1.7793(3) 1.3832(3) 0.2828(2) 0.0750(19) Uani 1 1 d G U . . .
H146 H 1.839749 1.384378 0.290420 0.090 Uiso 1 1 calc R . . . .
C105 C 1.7322(4) 1.3395(2) 0.2550(2) 0.0730(17) Uani 1 1 d G U . . .
H105 H 1.761034 1.311447 0.243873 0.088 Uiso 1 1 calc R . . . .
C52 C 1.6418(3) 1.33772(19) 0.24364(19) 0.0670(16) Uani 1 1 d G U . . .
H52 H 1.610287 1.308486 0.224985 0.080 Uiso 1 1 calc R . . . .
C20 C 2.0620(3) 1.87170(17) 0.4101(2) 0.0636(14) Uani 1 1 d . U . . .
H20 H 2.031901 1.839255 0.399048 0.076 Uiso 1 1 calc R . . . .
C23 C 2.0171(2) 1.9184(2) 0.40875(19) 0.0558(13) Uani 1 1 d G U . . .
C44 C 2.0621(3) 1.96688(17) 0.4253(2) 0.0629(15) Uani 1 1 d G U . . .
H44 H 2.032098 1.998112 0.424374 0.075 Uiso 1 1 calc R . . . .
C75 C 2.1520(3) 1.96868(19) 0.4432(2) 0.0741(19) Uani 1 1 d G U . . .
H75 H 2.182129 2.001126 0.454284 0.089 Uiso 1 1 calc R . . . .
C79 C 2.1969(2) 1.9220(2) 0.4446(2) 0.0707(18) Uani 1 1 d G U . . .
H79 H 2.257047 1.923205 0.456576 0.085 Uiso 1 1 calc R . . . .
C37 C 2.1519(3) 1.87350(19) 0.4280(2) 0.0706(17) Uani 1 1 d G U . . .
H37 H 2.181935 1.842269 0.428958 0.085 Uiso 1 1 calc R . . . .
C21 C 1.8462(6) 1.6334(3) 0.3224(3) 0.0623(14) Uani 1 1 d . U . . .
H21A H 1.831650 1.646216 0.351771 0.075 Uiso 1 1 calc R . . . .
H21B H 1.909038 1.634699 0.328501 0.075 Uiso 1 1 calc R . . . .
C22 C 1.7298(7) 1.8310(4) 0.1558(3) 0.0717(15) Uani 1 1 d . U . . .
C25 C 1.1609(7) 1.3158(4) 0.2453(4) 0.0757(15) Uani 1 1 d . U . . .
C28 C 1.5198(4) 1.48025(15) 0.39199(18) 0.0533(13) Uani 1 1 d . U . . .
C41 C 1.5649(4) 1.51133(19) 0.43334(15) 0.0609(14) Uani 1 1 d G U . . .
H41 H 1.580875 1.496602 0.462431 0.073 Uiso 1 1 calc R . . . .
C40 C 1.5861(4) 1.56442(19) 0.43121(17) 0.0681(18) Uani 1 1 d G U . . .
H40 H 1.616257 1.585210 0.458874 0.082 Uiso 1 1 calc R . . . .
C51 C 1.5622(4) 1.58642(15) 0.3877(2) 0.0711(18) Uani 1 1 d G U . . .
H51 H 1.576382 1.621945 0.386298 0.085 Uiso 1 1 calc R . . . .
C86 C 1.5171(4) 1.5553(2) 0.34637(16) 0.078(2) Uani 1 1 d G U . . .
H86 H 1.501123 1.570071 0.317278 0.094 Uiso 1 1 calc R . . . .
C62 C 1.4959(4) 1.50226(19) 0.34850(15) 0.0671(15) Uani 1 1 d G U . . .
H62 H 1.465739 1.481463 0.320835 0.081 Uiso 1 1 calc R . . . .
C30 C 1.8719(4) 1.98067(15) 0.39172(18) 0.0551(14) Uani 1 1 d . U . . .
C56 C 1.8684(4) 2.01151(19) 0.43335(15) 0.0610(14) Uani 1 1 d G U . . .
H56 H 1.881391 1.996927 0.462547 0.073 Uiso 1 1 calc R . . . .
C69 C 1.8453(4) 2.06415(19) 0.43133(17) 0.0669(17) Uani 1 1 d G U . . .
H69 H 1.842927 2.084781 0.459180 0.080 Uiso 1 1 calc R . . . .
C63 C 1.8258(4) 2.08594(16) 0.3877(2) 0.0738(19) Uani 1 1 d G U . . .
H63 H 1.810398 2.121160 0.386339 0.089 Uiso 1 1 calc R . . . .
C129 C 1.8294(4) 2.0551(2) 0.34606(17) 0.079(2) Uani 1 1 d G U . . .
H129 H 1.816330 2.069686 0.316865 0.095 Uiso 1 1 calc R . . . .
C96 C 1.8524(4) 2.0025(2) 0.34808(15) 0.0691(15) Uani 1 1 d G U . . .
H96 H 1.854792 1.981833 0.320231 0.083 Uiso 1 1 calc R . . . .
C32 C 1.4755(6) 1.1333(3) 0.3226(3) 0.0632(14) Uani 1 1 d . U . . .
H32A H 1.418965 1.133318 0.329279 0.076 Uiso 1 1 calc R . . . .
H32B H 1.518673 1.146783 0.351721 0.076 Uiso 1 1 calc R . . . .
C35 C 1.4260(7) 1.3311(4) 0.1558(3) 0.0704(15) Uani 1 1 d . U . . .
C36 C 1.8315(7) 1.6464(3) 0.2399(3) 0.0679(16) Uani 1 1 d . U . . .
H36A H 1.894286 1.647572 0.246026 0.081 Uiso 1 1 calc R . . . .
H36B H 1.808474 1.668532 0.214351 0.081 Uiso 1 1 calc R . . . .
O5 O 1.5012(12) 0.8963(4) 0.4604(6) 0.0695(18) Uani 0.441(14) 1 d D U . A 1
O6 O 1.0863(8) 1.5194(5) 0.4373(4) 0.0783(16) Uani 0.578(8) 1 d D U . B 1
C46 C 1.0795(7) 1.2930(4) 0.2527(4) 0.0870(16) Uani 1 1 d . U . . .
H46A H 1.094042 1.268677 0.277320 0.104 Uiso 1 1 calc R . . . .
H46B H 1.046723 1.272967 0.223231 0.104 Uiso 1 1 calc R . . . .
C50 C 1.4082(7) 1.1459(3) 0.2397(3) 0.0724(17) Uani 1 1 d . U . . .
H50A H 1.407088 1.168183 0.214013 0.087 Uiso 1 1 calc R . . . .
H50B H 1.351495 1.146372 0.246149 0.087 Uiso 1 1 calc R . . . .
O7 O 0.9286(8) 1.4030(4) 0.4575(4) 0.0716(17) Uani 0.578(8) 1 d D U . B 1
C55 C 1.5640(6) 1.1647(3) 0.2748(3) 0.0684(15) Uani 1 1 d . U . . .
H55A H 1.607850 1.178108 0.303703 0.082 Uiso 1 1 calc R . . . .
H55B H 1.567304 1.186831 0.249683 0.082 Uiso 1 1 calc R . . . .
C57 C 1.7921(7) 1.8560(4) 0.1339(3) 0.0817(17) Uani 1 1 d . U . . .
H57A H 1.846684 1.838303 0.141849 0.098 Uiso 1 1 calc R . . . .
H57B H 1.803132 1.892965 0.146813 0.098 Uiso 1 1 calc R . . . .
O8 O 1.0690(8) 0.9139(5) 0.0436(5) 0.108(2) Uani 0.759(7) 1 d D U . C 1
C61 C 1.3418(7) 1.3555(4) 0.1336(3) 0.0816(16) Uani 1 1 d . U . . .
H61A H 1.344233 1.392361 0.146536 0.098 Uiso 1 1 calc R . . . .
H61B H 1.294922 1.337243 0.142270 0.098 Uiso 1 1 calc R . . . .
C64 C 2.1736(7) 1.7928(4) 0.2526(4) 0.0897(16) Uani 1 1 d . U . . .
H64A H 2.181426 1.768137 0.276958 0.108 Uiso 1 1 calc R . . . .
H64B H 2.177484 1.773173 0.222911 0.108 Uiso 1 1 calc R . . . .
C68 C 1.7109(6) 1.6648(3) 0.2747(4) 0.0707(15) Uani 1 1 d . U . . .
H68A H 1.684831 1.686590 0.249325 0.085 Uiso 1 1 calc R . . . .
H68B H 1.694816 1.678223 0.303487 0.085 Uiso 1 1 calc R . . . .
O9 O 1.3508(8) 1.0190(5) 0.4371(4) 0.0824(19) Uani 0.578(8) 1 d D U . A 1
C70 C 2.0826(7) 1.8459(4) 0.2916(4) 0.0826(17) Uani 1 1 d . U . . .
H70A H 2.089850 1.821514 0.316183 0.099 Uiso 1 1 calc R . . . .
H70B H 2.026137 1.861156 0.288165 0.099 Uiso 1 1 calc R . . . .
C71 C 1.4269(7) 1.0888(3) 0.2236(4) 0.0764(17) Uani 1 1 d . U . . .
H71 H 1.382681 1.074884 0.194472 0.092 Uiso 1 1 calc R . . . .
O10 O 0.9744(10) 1.4112(8) 0.0413(5) 0.1121(19) Uani 0.671(7) 1 d D U . D 1
C78 C 2.0328(5) 1.7334(3) 0.1429(2) 0.0913(18) Uani 1 1 d . U . . .
C149 C 1.9781(4) 1.7591(3) 0.1071(3) 0.103(2) Uani 1 1 d G U . . .
H149 H 1.923537 1.768683 0.109998 0.123 Uiso 1 1 calc R . . . .
C160 C 2.0051(5) 1.7703(3) 0.0670(3) 0.112(2) Uani 1 1 d G U . . .
H160 H 1.968484 1.787488 0.043077 0.134 Uiso 1 1 calc R . . . .
C167 C 2.0867(6) 1.7559(3) 0.0627(2) 0.110(2) Uani 1 1 d G U . . .
H167 H 2.104681 1.763478 0.035887 0.132 Uiso 1 1 calc R . . . .
C176 C 2.1413(4) 1.7303(3) 0.0985(3) 0.107(2) Uani 1 1 d G U . . .
H176 H 2.195932 1.720664 0.095619 0.128 Uiso 1 1 calc R . . . .
C155 C 2.1144(5) 1.7190(3) 0.1386(3) 0.100(2) Uani 1 1 d G U . . .
H155 H 2.150986 1.701860 0.162542 0.120 Uiso 1 1 calc R . . . .
C84 C 1.7168(8) 1.7741(4) 0.1332(3) 0.0873(19) Uani 1 1 d . U . . .
H84A H 1.771828 1.756850 0.140952 0.105 Uiso 1 1 calc R . . . .
H84B H 1.676493 1.755226 0.146513 0.105 Uiso 1 1 calc R . . . .
C85 C 1.5143(7) 1.0878(4) 0.2150(4) 0.0792(17) Uani 1 1 d . U . . .
H85A H 1.516394 1.110200 0.189865 0.095 Uiso 1 1 calc R . . . .
H85B H 1.525743 1.051873 0.204326 0.095 Uiso 1 1 calc R . . . .
C88 C 1.8361(7) 1.5563(3) 0.2632(3) 0.0739(16) Uani 1 1 d . U . . .
H88A H 1.815995 1.519483 0.254207 0.089 Uiso 1 1 calc R . . . .
H88B H 1.898949 1.558154 0.269202 0.089 Uiso 1 1 calc R . . . .
C89 C 1.7964(7) 1.5890(3) 0.2236(4) 0.0731(16) Uani 1 1 d . U . . .
H89 H 1.812607 1.576148 0.194298 0.088 Uiso 1 1 calc R . . . .
C90 C 1.8111(7) 1.5768(3) 0.3070(3) 0.0715(16) Uani 1 1 d . U . . .
H90 H 1.836291 1.554676 0.332765 0.086 Uiso 1 1 calc R . . . .
C94 C 1.1088(5) 1.2336(3) 0.1428(2) 0.0917(18) Uani 1 1 d . U . . .
C148 C 1.0229(5) 1.2188(3) 0.1393(3) 0.103(2) Uani 1 1 d G U . . .
H148 H 1.009042 1.201714 0.163656 0.124 Uiso 1 1 calc R . . . .
C177 C 0.9575(4) 1.2295(3) 0.0996(3) 0.112(3) Uani 1 1 d G U . . .
H177 H 0.900008 1.219568 0.097266 0.134 Uiso 1 1 calc R . . . .
C170 C 0.9782(5) 1.2550(3) 0.0632(3) 0.115(2) Uani 1 1 d G U . . .
H170 H 0.934456 1.262160 0.036619 0.138 Uiso 1 1 calc R . . . .
C161 C 1.0641(6) 1.2698(3) 0.0667(3) 0.114(2) Uani 1 1 d G U . . .
H161 H 1.077938 1.286896 0.042360 0.136 Uiso 1 1 calc R . . . .
C156 C 1.1295(4) 1.2591(3) 0.1064(3) 0.107(2) Uani 1 1 d G U . . .
H156 H 1.186974 1.269042 0.108749 0.128 Uiso 1 1 calc R . . . .
C95 C 1.1566(7) 1.3899(4) 0.3084(4) 0.0841(17) Uani 1 1 d . U . . .
H95 H 1.189543 1.408957 0.338886 0.101 Uiso 1 1 calc R . . . .
C97 C 1.4956(7) 1.0770(3) 0.3070(3) 0.0721(16) Uani 1 1 d . U . . .
H97 H 1.494119 1.054678 0.332680 0.087 Uiso 1 1 calc R . . . .
C99 C 1.2099(7) 1.3458(4) 0.2919(4) 0.0809(17) Uani 1 1 d . U . . .
H99A H 1.263540 1.361326 0.288099 0.097 Uiso 1 1 calc R . . . .
H99B H 1.225064 1.321323 0.316334 0.097 Uiso 1 1 calc R . . . .
C102 C 1.4157(8) 1.2734(4) 0.1331(3) 0.0875(18) Uani 1 1 d . U . . .
H10A H 1.468839 1.255288 0.145544 0.105 Uiso 1 1 calc R . . . .
H10B H 1.368842 1.255244 0.141863 0.105 Uiso 1 1 calc R . . . .
C106 C 1.6446(7) 1.8569(5) 0.1414(3) 0.0825(16) Uani 1 1 d . U . . .
H10E H 1.651664 1.893777 0.154726 0.099 Uiso 1 1 calc R . . . .
H10F H 1.602634 1.839411 0.154561 0.099 Uiso 1 1 calc R . . . .
C108 C 1.6185(17) 1.0670(10) 0.4370(9) 0.066(2) Uani 0.441(14) 1 d D U . A 1
H10G H 1.665012 1.091243 0.435119 0.079 Uiso 0.441(14) 1 calc R . . A 1
H10H H 1.567789 1.073124 0.411415 0.079 Uiso 0.441(14) 1 calc R . . A 1
C109 C 1.1342(7) 1.3547(4) 0.2089(4) 0.0874(16) Uani 1 1 d . U . . .
H10C H 1.102053 1.335911 0.178595 0.105 Uiso 1 1 calc R . . . .
H10D H 1.185728 1.371670 0.203875 0.105 Uiso 1 1 calc R . . . .
C110 C 2.1386(8) 1.9276(5) 0.2701(4) 0.0933(19) Uani 1 1 d . U . . .
H11E H 2.181599 1.956825 0.279692 0.112 Uiso 1 1 calc R . . . .
H11F H 2.081264 1.941889 0.265224 0.112 Uiso 1 1 calc R . . . .
C112 C 1.4262(7) 1.0567(3) 0.2633(3) 0.0765(17) Uani 1 1 d . U . . .
H11A H 1.435601 1.019928 0.253993 0.092 Uiso 1 1 calc R . . . .
H11B H 1.369904 1.058279 0.270250 0.092 Uiso 1 1 calc R . . . .
C115 C 1.7015(7) 1.5880(4) 0.2145(4) 0.0829(18) Uani 1 1 d . U . . .
H11G H 1.677789 1.552159 0.203493 0.099 Uiso 1 1 calc R . . . .
H11H H 1.677136 1.610788 0.189648 0.099 Uiso 1 1 calc R . . . .
C116 C 1.4962(7) 1.3572(4) 0.1415(3) 0.0815(15) Uani 1 1 d . U . . .
H11C H 1.550343 1.340280 0.154298 0.098 Uiso 1 1 calc R . . . .
H11D H 1.502881 1.394162 0.154530 0.098 Uiso 1 1 calc R . . . .
C117 C 2.1525(7) 1.8900(4) 0.3081(4) 0.0863(17) Uani 1 1 d . U . . .
H117 H 2.149101 1.908547 0.338664 0.104 Uiso 1 1 calc R . . . .
C118 C 1.6769(7) 1.6071(4) 0.2601(4) 0.0799(17) Uani 1 1 d . U . . .
H118 H 1.613562 1.604897 0.254480 0.096 Uiso 1 1 calc R . . . .
C119 C 1.6818(8) 1.7714(5) 0.0795(4) 0.0931(19) Uani 1 1 d . U . . .
H119 H 1.672897 1.733984 0.066318 0.112 Uiso 1 1 calc R . . . .
C120 C 0.8023(11) 1.4477(7) 0.4257(7) 0.072(2) Uani 0.578(8) 1 d D U . B 1
H12C H 0.749736 1.445715 0.399609 0.087 Uiso 0.578(8) 1 calc R . . B 1
H12D H 0.786024 1.444258 0.455335 0.087 Uiso 0.578(8) 1 calc R . . B 1
C121 C 1.7572(8) 1.8529(5) 0.0796(3) 0.0905(19) Uani 1 1 d . U . . .
H121 H 1.798921 1.870255 0.065664 0.109 Uiso 1 1 calc R . . . .
C122 C 1.5827(7) 1.1072(4) 0.2597(4) 0.0786(17) Uani 1 1 d . U . . .
H122 H 1.640006 1.106255 0.253241 0.094 Uiso 1 1 calc R . . . .
C125 C 1.1597(12) 1.4125(7) 0.5556(6) 0.0696(19) Uani 0.578(8) 1 d D U . B 1
H12E H 1.200644 1.384632 0.555221 0.084 Uiso 0.578(8) 1 calc R . . B 1
H12F H 1.130987 1.407107 0.580652 0.084 Uiso 0.578(8) 1 calc R . . B 1
C126 C 1.3219(8) 1.3527(5) 0.0796(4) 0.0921(18) Uani 1 1 d . U . . .
H126 H 1.267453 1.369880 0.066438 0.111 Uiso 1 1 calc R . . . .
C127 C 1.2049(12) 1.4631(7) 0.5655(7) 0.068(2) Uani 0.578(8) 1 d D U . B 1
H12G H 1.251947 1.462941 0.594480 0.082 Uiso 0.578(8) 1 calc R . . B 1
H12H H 1.230479 1.468826 0.539366 0.082 Uiso 0.578(8) 1 calc R . . B 1
C128 C 2.0741(7) 1.8545(4) 0.2087(4) 0.0882(17) Uani 1 1 d . U . . .
H12A H 2.018326 1.870731 0.204629 0.106 Uiso 1 1 calc R . . . .
H12B H 2.075911 1.836218 0.178046 0.106 Uiso 1 1 calc R . . . .
C130 C 1.7415(8) 1.7962(5) 0.0594(4) 0.0915(19) Uani 1 1 d . U . . .
H13G H 1.718827 1.794106 0.024820 0.110 Uiso 1 1 calc R . . . .
H13H H 1.795848 1.778077 0.066482 0.110 Uiso 1 1 calc R . . . .
C131 C 1.6443(13) 1.0131(10) 0.4286(9) 0.069(2) Uani 0.441(14) 1 d D U . A 1
H13K H 1.661692 1.008566 0.398878 0.082 Uiso 0.441(14) 1 calc R . . A 1
H13L H 1.693064 1.005292 0.454641 0.082 Uiso 0.441(14) 1 calc R . . A 1
C132 C 1.5229(18) 0.8920(9) 0.4184(7) 0.0702(19) Uani 0.441(14) 1 d D U . A 1
H13M H 1.473544 0.900584 0.393054 0.084 Uiso 0.441(14) 1 calc R . . A 1
H13N H 1.537004 0.855633 0.410962 0.084 Uiso 0.441(14) 1 calc R . . A 1
C133 C 1.1318(8) 1.4270(5) 0.2706(4) 0.0920(18) Uani 1 1 d . U . . .
H13A H 1.183761 1.442509 0.264776 0.110 Uiso 1 1 calc R . . . .
H13B H 1.099196 1.455489 0.281194 0.110 Uiso 1 1 calc R . . . .
C134 C 1.5960(15) 0.9270(9) 0.4201(9) 0.0683(19) Uani 0.441(14) 1 d D U . A 1
H13O H 1.644500 0.919788 0.446517 0.082 Uiso 0.441(14) 1 calc R . . A 1
H13P H 1.613706 0.920495 0.390554 0.082 Uiso 0.441(14) 1 calc R . . A 1
C135 C 1.3167(8) 1.2968(5) 0.0593(4) 0.0927(18) Uani 1 1 d . U . . .
H13C H 1.268237 1.278315 0.066158 0.111 Uiso 1 1 calc R . . . .
H13D H 1.306388 1.295274 0.024686 0.111 Uiso 1 1 calc R . . . .
C136 C 1.3936(8) 1.3797(5) 0.0686(4) 0.0951(19) Uani 1 1 d . U . . .
H13E H 1.398960 1.416227 0.082824 0.114 Uiso 1 1 calc R . . . .
H13F H 1.382073 1.380121 0.034060 0.114 Uiso 1 1 calc R . . . .
O11 O 1.1012(7) 1.4835(5) 0.0864(5) 0.1081(17) Uani 0.671(7) 1 d D U . D 1
C137 C 1.0236(8) 1.3357(5) 0.2677(4) 0.0899(18) Uani 1 1 d . U . . .
H137 H 0.970777 1.319274 0.272532 0.108 Uiso 1 1 calc R . . . .
C138 C 1.7178(7) 1.5752(3) 0.2992(4) 0.0766(17) Uani 1 1 d . U . . .
H13I H 1.703481 1.588962 0.328427 0.092 Uiso 1 1 calc R . . . .
H13J H 1.695285 1.538749 0.291187 0.092 Uiso 1 1 calc R . . . .
O12 O 1.0889(7) 1.4310(4) -0.0449(4) 0.1359(19) Uani 1 1 d D U . . .
C140 C 1.1148(12) 1.5676(7) 0.4377(5) 0.083(2) Uani 0.578(8) 1 d D U . B 1
H14I H 1.165973 1.575738 0.464343 0.100 Uiso 0.578(8) 1 calc R . . B 1
H14J H 1.070648 1.592349 0.441358 0.100 Uiso 0.578(8) 1 calc R . . B 1
C141 C 1.1575(5) 1.1723(3) 0.2143(3) 0.097(2) Uani 1 1 d . U . . .
C150 C 1.1688(5) 1.1717(3) 0.2634(3) 0.102(2) Uani 1 1 d G U . . .
H150 H 1.189103 1.202209 0.283991 0.122 Uiso 1 1 calc R . . . .
C194 C 1.1499(6) 1.1253(3) 0.2817(2) 0.113(2) Uani 1 1 d G U . . .
H194 H 1.157442 1.124908 0.314583 0.136 Uiso 1 1 calc R . . . .
C187 C 1.1196(6) 1.0797(3) 0.2509(3) 0.120(3) Uani 1 1 d G U . . .
H187 H 1.106903 1.048683 0.263191 0.144 Uiso 1 1 calc R . . . .
C191 C 1.1083(6) 1.0803(3) 0.2018(3) 0.124(2) Uani 1 1 d G U . . .
H191 H 1.088024 1.049757 0.181206 0.149 Uiso 1 1 calc R . . . .
C173 C 1.1273(6) 1.1266(3) 0.1835(2) 0.114(2) Uani 1 1 d G U . . .
H173 H 1.119684 1.127057 0.150613 0.137 Uiso 1 1 calc DR . . . .
C142 C 1.5818(7) 1.0754(4) 0.2988(4) 0.0792(17) Uani 1 1 d . U . . .
H14A H 1.625172 1.089577 0.327567 0.095 Uiso 1 1 calc R . . . .
H14B H 1.595072 1.039078 0.290493 0.095 Uiso 1 1 calc R . . . .
C143 C 1.3241(11) 1.0682(7) 0.4377(6) 0.085(2) Uani 0.578(8) 1 d D U . A 1
H14E H 1.372159 1.093069 0.439611 0.102 Uiso 0.578(8) 1 calc R . . B 1
H14F H 1.301550 1.076670 0.465451 0.102 Uiso 0.578(8) 1 calc R . . B 1
C144 C 1.0754(7) 1.3650(5) 0.3137(4) 0.0914(18) Uani 1 1 d . U . . .
H14C H 1.040603 1.392221 0.324305 0.110 Uiso 1 1 calc R . . . .
H14D H 1.089703 1.340431 0.338189 0.110 Uiso 1 1 calc R . . . .
C145 C 1.3964(8) 1.2706(5) 0.0792(4) 0.0909(18) Uani 1 1 d . U . . .
H145 H 1.390643 1.233342 0.065793 0.109 Uiso 1 1 calc R . . . .
C147 C 1.4226(17) 0.8700(8) 0.5120(8) 0.070(2) Uani 0.441(14) 1 d D U . A 1
H14G H 1.377428 0.845398 0.514972 0.084 Uiso 0.441(14) 1 calc R . . A 1
H14H H 1.476491 0.863012 0.534893 0.084 Uiso 0.441(14) 1 calc R . . A 1
C151 C 1.6745(8) 1.8798(5) 0.0686(4) 0.0955(19) Uani 1 1 d . U . . .
H15A H 1.684232 1.916464 0.082520 0.115 Uiso 1 1 calc R . . . .
H15B H 1.652766 1.879809 0.034090 0.115 Uiso 1 1 calc R . . . .
C152 C 2.0573(5) 1.6713(3) 0.2149(3) 0.0956(19) Uani 1 1 d . U . . .
C163 C 2.0954(6) 1.6715(3) 0.2639(3) 0.102(2) Uani 1 1 d G U . . .
H163 H 2.096148 1.702102 0.284362 0.122 Uiso 1 1 calc R . . . .
C189 C 2.1323(6) 1.6259(4) 0.2821(2) 0.119(3) Uani 1 1 d G U . . .
H189 H 2.157786 1.626000 0.314839 0.143 Uiso 1 1 calc R . . . .
C196 C 2.1311(6) 1.5801(3) 0.2515(3) 0.120(3) Uani 1 1 d G U . . .
H196 H 2.155839 1.549615 0.263678 0.144 Uiso 1 1 calc R . . . .
C198 C 2.0930(6) 1.5800(3) 0.2025(3) 0.125(3) Uani 1 1 d G U . . .
H198 H 2.092252 1.549330 0.182039 0.150 Uiso 1 1 calc R . . . .
C165 C 2.0561(6) 1.6255(3) 0.1843(2) 0.113(2) Uani 1 1 d G U . . .
H165 H 2.030615 1.625432 0.151561 0.136 Uiso 1 1 calc R . . . .
C153 C 1.6101(8) 1.8541(5) 0.0871(4) 0.0919(19) Uani 1 1 d . U . . .
H153 H 1.554727 1.871704 0.078346 0.110 Uiso 1 1 calc R . . . .
C154 C 0.8599(12) 1.4041(7) 0.4172(6) 0.072(2) Uani 0.578(8) 1 d D U . B 1
H15E H 0.827165 1.370326 0.410501 0.087 Uiso 0.578(8) 1 calc R . . B 1
H15F H 0.881576 1.409920 0.389687 0.087 Uiso 0.578(8) 1 calc R . . B 1
C157 C 1.5988(8) 1.7970(5) 0.0676(4) 0.0966(19) Uani 1 1 d . U . . .
H15C H 1.557620 1.779061 0.080979 0.116 Uiso 1 1 calc R . . . .
H15D H 1.575542 1.794275 0.032978 0.116 Uiso 1 1 calc R . . . .
C158 C 2.1471(8) 1.8972(5) 0.2248(4) 0.0918(19) Uani 1 1 d . U . . .
H158 H 2.140338 1.921709 0.199894 0.110 Uiso 1 1 calc R . . . .
C159 C 1.4763(8) 1.3536(5) 0.0867(3) 0.0897(18) Uani 1 1 d . U . . .
H159 H 1.523209 1.371832 0.077444 0.108 Uiso 1 1 calc R . . . .
C162 C 2.2383(8) 1.8645(5) 0.3137(4) 0.0944(19) Uani 1 1 d . U . . .
H16A H 2.284898 1.891588 0.324107 0.113 Uiso 1 1 calc R . . . .
H16B H 2.245511 1.840010 0.338149 0.113 Uiso 1 1 calc R . . . .
O14 O 1.1561(7) 1.5566(5) 0.0399(5) 0.1106(18) Uani 0.671(7) 1 d D U . D 1
C164 C 1.0775(8) 1.3972(5) 0.2252(4) 0.0916(18) Uani 1 1 d . U . . .
H164 H 1.061615 1.421955 0.200499 0.110 Uiso 1 1 calc R . . . .
O15 O 1.1326(6) 1.0702(4) 0.0466(4) 0.1260(18) Uani 1 1 d D U . . .
C166 C 2.2306(8) 1.8737(5) 0.2308(4) 0.0944(19) Uani 1 1 d . U . . .
H16C H 2.276168 1.901492 0.240584 0.113 Uiso 1 1 calc R . . . .
H16D H 2.234223 1.855726 0.200440 0.113 Uiso 1 1 calc R . . . .
C168 C 1.0589(13) 1.4929(6) 0.3926(5) 0.0806(19) Uani 0.578(8) 1 d D U . B 1
H16E H 0.997300 1.483178 0.384995 0.097 Uiso 0.578(8) 1 calc R . . B 1
H16F H 1.090782 1.460863 0.390361 0.097 Uiso 0.578(8) 1 calc R . . B 1
C169 C 1.0520(12) 1.3625(6) 0.4982(6) 0.0715(18) Uani 0.578(8) 1 d D U . B 1
H16G H 1.023161 1.355160 0.522747 0.086 Uiso 0.578(8) 1 calc R . . B 1
H16H H 1.091259 1.334223 0.495548 0.086 Uiso 0.578(8) 1 calc R . . B 1
C171 C 0.9006(14) 1.3907(9) 0.0335(6) 0.111(2) Uani 0.671(7) 1 d D U . D 1
H17G H 0.868509 1.410406 0.053040 0.133 Uiso 0.671(7) 1 calc R . . D 1
H17H H 0.904482 1.354512 0.042213 0.133 Uiso 0.671(7) 1 calc R . . D 1
C174 C 0.9878(12) 1.3640(6) 0.4527(6) 0.0720(18) Uani 0.578(8) 1 d D U . B 1
H17E H 1.016323 1.372011 0.428260 0.086 Uiso 0.578(8) 1 calc R . . B 1
H17F H 0.957288 1.329665 0.442956 0.086 Uiso 0.578(8) 1 calc R . . B 1
C175 C 1.4330(16) 0.8638(8) 0.4637(8) 0.070(2) Uani 0.441(14) 1 d D U . A 1
H17C H 1.444117 0.827106 0.455271 0.084 Uiso 0.441(14) 1 calc R . . A 1
H17D H 1.379873 0.872891 0.441277 0.084 Uiso 0.441(14) 1 calc R . . A 1
C178 C 1.4695(8) 1.2966(5) 0.0675(4) 0.0956(19) Uani 1 1 d . U . . .
H17A H 1.460789 1.293657 0.033023 0.115 Uiso 1 1 calc R . . . .
H17B H 1.522773 1.279497 0.081607 0.115 Uiso 1 1 calc R . . . .
C179 C 2.2440(8) 1.8351(5) 0.2675(4) 0.0945(19) Uani 1 1 d . U . . .
H179 H 2.301021 1.819587 0.271357 0.113 Uiso 1 1 calc R . . . .
C180 C 1.3343(13) 0.9925(6) 0.3921(6) 0.083(2) Uani 0.578(8) 1 d D U . A 1
H18C H 1.301695 0.959270 0.390310 0.099 Uiso 0.578(8) 1 calc R . . B 1
H18D H 1.388000 0.985037 0.383396 0.099 Uiso 0.578(8) 1 calc R . . B 1
C181 C 1.1143(8) 1.4291(5) 0.1000(7) 0.1078(19) Uani 0.671(7) 1 d D U . D 1
H18M H 1.146703 1.428274 0.133252 0.129 Uiso 0.671(7) 1 calc R . . D 1
H18N H 1.141513 1.407480 0.079098 0.129 Uiso 0.671(7) 1 calc R . . D 1
C182 C 0.9219(8) 1.0834(7) -0.0905(6) 0.114(2) Uani 0.759(7) 1 d D U . C 1
H18G H 0.907388 1.117942 -0.101567 0.136 Uiso 0.759(7) 1 calc R . . C 1
H18H H 0.874393 1.058317 -0.106799 0.136 Uiso 0.759(7) 1 calc R . . C 1
C183 C 1.2839(11) 1.0894(5) 0.0722(10) 0.123(3) Uani 0.638(10) 1 d D U . C 1
H18I H 1.317618 1.087639 0.048683 0.147 Uiso 0.638(10) 1 calc R . . C 1
H18J H 1.322944 1.086629 0.103640 0.147 Uiso 0.638(10) 1 calc R . . C 1
C184 C 1.0171(8) 1.4138(8) 0.0916(6) 0.1083(19) Uani 0.671(7) 1 d D U . D 1
H18O H 1.010898 1.379563 0.103186 0.130 Uiso 0.671(7) 1 calc R . . D 1
H18P H 0.990387 1.439950 0.109163 0.130 Uiso 0.671(7) 1 calc R . . D 1
C185 C 1.0001(8) 1.3726(5) 0.2308(4) 0.0952(19) Uani 1 1 d . U . . .
H18A H 0.968134 1.353457 0.200583 0.114 Uiso 1 1 calc R . . . .
H18B H 0.963238 1.399351 0.240114 0.114 Uiso 1 1 calc R . . . .
C186 C 1.0058(8) 1.0658(4) -0.1032(6) 0.110(2) Uani 0.759(7) 1 d D U . C 1
H18K H 0.999088 1.064957 -0.137473 0.132 Uiso 0.759(7) 1 calc R . . C 1
H18L H 1.054335 1.090033 -0.086637 0.132 Uiso 0.759(7) 1 calc R . . C 1
C188 C 1.2523(11) 1.0721(7) 0.3912(5) 0.090(2) Uani 0.578(8) 1 d D U . A 1
H18E H 1.194922 1.063605 0.394867 0.108 Uiso 0.578(8) 1 calc R . . B 1
H18F H 1.253080 1.106770 0.379504 0.108 Uiso 0.578(8) 1 calc R . . B 1
C190 C 1.1377(12) 1.5723(8) 0.3898(5) 0.087(2) Uani 0.578(8) 1 d D U . B 1
H19E H 1.125330 1.606861 0.378340 0.105 Uiso 0.578(8) 1 calc R . . B 1
H19F H 1.197739 1.564468 0.391635 0.105 Uiso 0.578(8) 1 calc R . . B 1
C197 C 1.2817(8) 1.0299(4) 0.3600(4) 0.104(2) Uani 1 1 d D U . . .
H19A H 1.316797 1.045771 0.341667 0.124 Uiso 0.578(8) 1 calc R . . B 1
H19B H 1.231872 1.011014 0.337731 0.124 Uiso 0.578(8) 1 calc R . . B 1
H19C H 1.235926 1.012039 0.369898 0.124 Uiso 0.422(8) 1 calc R . . B 2
H19D H 1.267618 1.026071 0.325208 0.124 Uiso 0.422(8) 1 calc R . . B 2
C199 C 1.1950(7) 1.4968(5) 0.0988(7) 0.1077(19) Uani 0.671(7) 1 d D U . D 1
H19G H 1.224684 1.475463 0.078912 0.129 Uiso 0.671(7) 1 calc R . . D 1
H19H H 1.222882 1.494216 0.132477 0.129 Uiso 0.671(7) 1 calc R . . D 1
C200 C 1.1872(15) 1.5547(5) 0.0865(7) 0.110(2) Uani 0.671(7) 1 d D U . D 1
H20K H 1.148976 1.572796 0.103323 0.132 Uiso 0.671(7) 1 calc R . . D 1
H20L H 1.243979 1.572932 0.097155 0.132 Uiso 0.671(7) 1 calc R . . D 1
C203 C 1.1419(10) 1.1258(4) 0.0431(7) 0.115(2) Uani 0.638(10) 1 d D U . C 1
H20E H 1.100709 1.145303 0.056798 0.138 Uiso 0.638(10) 1 calc R . . C 1
H20F H 1.132413 1.132918 0.009853 0.138 Uiso 0.638(10) 1 calc R . . C 1
C204 C 1.0759(8) 1.5297(5) 0.3603(4) 0.102(2) Uani 1 1 d D U . . .
H20A H 1.022277 1.544916 0.343792 0.122 Uiso 0.578(8) 1 calc R . . B 1
H20B H 1.101098 1.511518 0.336503 0.122 Uiso 0.578(8) 1 calc R . . B 1
H20C H 1.055558 1.526094 0.325556 0.122 Uiso 0.422(8) 1 calc R . . B 2
H20D H 1.131804 1.513570 0.369384 0.122 Uiso 0.422(8) 1 calc R . . B 2
C205 C 1.2132(7) 1.0443(6) 0.0598(9) 0.119(2) Uani 0.638(10) 1 d D U . C 1
H20G H 1.220214 1.019914 0.033321 0.143 Uiso 0.638(10) 1 calc R . . C 1
H20H H 1.215763 1.024611 0.087262 0.143 Uiso 0.638(10) 1 calc R . . C 1
C207 C 1.2359(9) 1.1417(6) 0.0718(8) 0.121(2) Uani 0.638(10) 1 d D U . C 1
H20I H 1.237936 1.156386 0.104144 0.145 Uiso 0.638(10) 1 calc R . . C 1
H20J H 1.261447 1.167668 0.056215 0.145 Uiso 0.638(10) 1 calc R . . C 1
C192 C 0.8523(14) 1.3904(9) -0.0199(6) 0.112(3) Uani 0.671(7) 1 d D U . D 1
H19I H 0.882089 1.367429 -0.038580 0.134 Uiso 0.671(7) 1 calc R . . D 1
H19J H 0.794313 1.374738 -0.024650 0.134 Uiso 0.671(7) 1 calc R . . D 1
O0AA O 1.1131(8) 0.9365(5) -0.0362(4) 0.1121(17) Uani 0.759(7) 1 d D U . C 1
C0AA C 1.1395(12) 0.8939(8) 0.0326(5) 0.114(2) Uani 0.759(7) 1 d D U . C 1
H0AA H 1.148311 0.858650 0.043155 0.136 Uiso 0.759(7) 1 calc R . . C 1
H0AB H 1.190534 0.916318 0.048814 0.136 Uiso 0.759(7) 1 calc R . . C 1
C1AA C 1.1262(13) 0.8911(7) -0.0221(5) 0.114(2) Uani 0.759(7) 1 d D U . C 1
H1AC H 1.177326 0.877174 -0.030359 0.137 Uiso 0.759(7) 1 calc R . . C 1
H1AD H 1.076856 0.867235 -0.038082 0.137 Uiso 0.759(7) 1 calc R . . C 1
C2AA C 1.1047(13) 0.9415(4) -0.0848(6) 0.114(2) Uani 0.759(7) 1 d D U . C 1
H2AA H 1.050953 0.923567 -0.104001 0.137 Uiso 0.759(7) 1 calc R . . C 1
H2AB H 1.152665 0.924996 -0.094571 0.137 Uiso 0.759(7) 1 calc R . . C 1
C3AA C 1.1043(7) 1.0007(4) -0.0931(7) 0.1140(19) Uani 0.759(7) 1 d D U . C 1
H3AA H 1.150076 1.021277 -0.069253 0.137 Uiso 0.759(7) 1 calc R . . C 1
H3AB H 1.109891 1.005942 -0.124946 0.137 Uiso 0.759(7) 1 calc R . . C 1
O1AA O 1.0201(6) 1.0138(4) -0.0879(4) 0.1131(18) Uani 0.759(7) 1 d D U . C 1
C6AA C 1.1681(11) 1.3586(6) -0.0631(7) 0.154(3) Uani 1 1 d D U . . .
H6AA H 1.147254 1.332934 -0.090931 0.185 Uiso 1 1 calc R . . . .
H6AB H 1.212925 1.343015 -0.039510 0.185 Uiso 1 1 calc R . . . .
C7AA C 1.0995(11) 1.3751(4) -0.0436(6) 0.142(3) Uani 1 1 d D U . . .
H7AA H 1.111362 1.366538 -0.010688 0.171 Uiso 1 1 calc R . . . .
H7AB H 1.045985 1.356138 -0.061727 0.171 Uiso 1 1 calc R . . . .
C5AA C 1.2025(10) 1.4103(5) -0.0772(7) 0.155(3) Uani 1 1 d D U . . .
H5AA H 1.208108 1.404951 -0.109834 0.187 Uiso 1 1 calc R . . . .
H5AB H 1.259323 1.420723 -0.056011 0.187 Uiso 1 1 calc R . . . .
C4AA C 1.1381(9) 1.4541(5) -0.0733(5) 0.149(3) Uani 1 1 d D U . . .
H4AA H 1.168001 1.487193 -0.057352 0.179 Uiso 1 1 calc R . . . .
H4AB H 1.101705 1.460405 -0.104608 0.179 Uiso 1 1 calc R . . . .
O2A O 1.1204(9) 1.4217(5) 0.5206(6) 0.0686(17) Uani 0.422(8) 1 d D U . B 2
O3A O 0.8509(11) 1.4796(6) 0.4257(7) 0.0711(18) Uani 0.422(8) 1 d D U . B 2
O7A O 0.9616(11) 1.3972(5) 0.4627(6) 0.0710(17) Uani 0.422(8) 1 d D U . B 2
C1A C 0.8242(15) 1.4272(9) 0.4214(10) 0.071(2) Uani 0.422(8) 1 d D U . B 2
H1AA H 0.777940 1.419461 0.392146 0.085 Uiso 0.422(8) 1 calc R . . B 2
H1AB H 0.800892 1.420655 0.448214 0.085 Uiso 0.422(8) 1 calc R . . B 2
C1B C 1.1813(16) 1.4321(9) 0.5645(8) 0.068(2) Uani 0.422(8) 1 d D U . B 2
H1BA H 1.228423 1.408021 0.566168 0.082 Uiso 0.422(8) 1 calc R . . B 2
H1BB H 1.154395 1.426042 0.590054 0.082 Uiso 0.422(8) 1 calc R . . B 2
C1C C 1.2154(17) 1.4857(10) 0.5711(9) 0.068(2) Uani 0.422(8) 1 d D U . B 2
H1CA H 1.262481 1.491086 0.600170 0.082 Uiso 0.422(8) 1 calc R . . B 2
H1CB H 1.238177 1.492910 0.544227 0.082 Uiso 0.422(8) 1 calc R . . B 2
C1D C 0.8968(16) 1.3906(9) 0.4202(7) 0.0717(19) Uani 0.422(8) 1 d D U . B 2
H1DA H 0.874080 1.354059 0.414708 0.086 Uiso 0.422(8) 1 calc R . . B 2
H1DB H 0.921069 1.397489 0.393838 0.086 Uiso 0.422(8) 1 calc R . . B 2
C1E C 1.0897(17) 1.3702(8) 0.5124(8) 0.0699(19) Uani 0.422(8) 1 d D U . B 2
H1EA H 1.058758 1.362394 0.535915 0.084 Uiso 0.422(8) 1 calc R . . B 2
H1EB H 1.137230 1.346386 0.514624 0.084 Uiso 0.422(8) 1 calc R . . B 2
C1F C 1.0309(16) 1.3637(9) 0.4641(8) 0.0707(19) Uani 0.422(8) 1 d D U . B 2
H1FA H 1.061816 1.372534 0.440921 0.085 Uiso 0.422(8) 1 calc R . . B 2
H1FB H 1.009145 1.327042 0.456085 0.085 Uiso 0.422(8) 1 calc R . . B 2
O6' O 1.0444(12) 1.5311(7) 0.4263(5) 0.081(2) Uani 0.422(8) 1 d D U . B 2
C0BA C 1.0137(16) 1.5039(8) 0.3809(7) 0.082(2) Uani 0.422(8) 1 d D U . B 2
H0BA H 0.953984 1.511422 0.365618 0.098 Uiso 0.422(8) 1 calc R . . B 2
H0BB H 1.020241 1.465892 0.380858 0.098 Uiso 0.422(8) 1 calc R . . B 2
C9AA C 1.0844(18) 1.5871(6) 0.3792(8) 0.088(2) Uani 0.422(8) 1 d D U . B 2
H9AA H 1.139913 1.603645 0.379492 0.106 Uiso 0.422(8) 1 calc R . . B 2
H9AB H 1.037202 1.607484 0.362281 0.106 Uiso 0.422(8) 1 calc R . . B 2
C8AA C 1.0779(18) 1.5781(9) 0.4270(8) 0.084(2) Uani 0.422(8) 1 d D U . B 2
H8AA H 1.135290 1.581580 0.449282 0.101 Uiso 0.422(8) 1 calc R . . B 2
H8AB H 1.041917 1.604438 0.437821 0.101 Uiso 0.422(8) 1 calc R . . B 2
O10A O 1.0414(15) 1.4236(8) 0.0646(8) 0.1133(19) Uani 0.329(7) 1 d D U . D 2
O11A O 1.1383(12) 1.5149(11) 0.0822(6) 0.1098(19) Uani 0.329(7) 1 d D U . D 2
O14A O 1.1360(15) 1.5757(10) 0.0210(11) 0.110(2) Uani 0.329(7) 1 d D U . D 2
C1G C 0.962(2) 1.416(2) 0.0545(15) 0.109(2) Uani 0.329(7) 1 d D U . D 2
H1GA H 0.944142 1.449863 0.065891 0.131 Uiso 0.329(7) 1 calc R . . D 2
H1GB H 0.956715 1.392493 0.078477 0.131 Uiso 0.329(7) 1 calc R . . D 2
C1H C 1.1677(16) 1.4619(11) 0.0867(14) 0.1099(18) Uani 0.329(7) 1 d D U . D 2
H1HA H 1.225379 1.460165 0.107998 0.132 Uiso 0.329(7) 1 calc R . . D 2
H1HB H 1.162708 1.441150 0.056179 0.132 Uiso 0.329(7) 1 calc R . . D 2
C1I C 1.095(2) 1.4503(17) 0.1094(9) 0.1072(19) Uani 0.329(7) 1 d D U . D 2
H1IA H 1.111300 1.427013 0.134771 0.129 Uiso 0.329(7) 1 calc R . . D 2
H1IB H 1.069945 1.482104 0.120522 0.129 Uiso 0.329(7) 1 calc R . . D 2
C1J C 1.219(2) 1.5357(14) 0.0757(16) 0.109(2) Uani 0.329(7) 1 d D U . D 2
H1JA H 1.235788 1.516815 0.048938 0.130 Uiso 0.329(7) 1 calc R . . D 2
H1JB H 1.266783 1.537067 0.104587 0.130 Uiso 0.329(7) 1 calc R . . D 2
C1K C 1.184(2) 1.5911(14) 0.0647(12) 0.109(2) Uani 0.329(7) 1 d D U . D 2
H1KA H 1.149615 1.604474 0.085988 0.131 Uiso 0.329(7) 1 calc R . . D 2
H1KB H 1.229661 1.617033 0.064905 0.131 Uiso 0.329(7) 1 calc R . . D 2
C1L C 0.880(3) 1.3970(19) 0.0133(16) 0.109(3) Uani 0.329(7) 1 d D U . D 2
H1LA H 0.887207 1.360746 0.001425 0.131 Uiso 0.329(7) 1 calc R . . D 2
H1LB H 0.830001 1.396793 0.026589 0.131 Uiso 0.329(7) 1 calc R . . D 2
O1A O 1.4131(9) 0.9098(4) 0.5112(6) 0.0694(19) Uani 0.559(14) 1 d D U . A 2
O4A O 1.5827(9) 0.9957(5) 0.4289(5) 0.0682(17) Uani 0.559(14) 1 d D U . A 2
O5A O 1.5313(9) 0.9034(5) 0.4586(5) 0.0704(17) Uani 0.559(14) 1 d D U . A 2
C1M C 1.6022(13) 1.0875(8) 0.4430(7) 0.067(2) Uani 0.559(14) 1 d D U . A 2
H1MA H 1.641189 1.116714 0.441413 0.081 Uiso 0.559(14) 1 calc R . . A 2
H1MB H 1.547936 1.089993 0.418756 0.081 Uiso 0.559(14) 1 calc R . . A 2
C1N C 1.6407(11) 1.0374(8) 0.4343(7) 0.066(2) Uani 0.559(14) 1 d D U . A 2
H1NA H 1.660987 1.037611 0.405548 0.079 Uiso 0.559(14) 1 calc R . . A 2
H1NB H 1.690487 1.033093 0.460998 0.079 Uiso 0.559(14) 1 calc R . . A 2
C1O C 1.5588(14) 0.9045(8) 0.4182(6) 0.0700(19) Uani 0.559(14) 1 d D U . A 2
H1OA H 1.510300 0.910092 0.391188 0.084 Uiso 0.559(14) 1 calc R . . A 2
H1OB H 1.583643 0.870930 0.411063 0.084 Uiso 0.559(14) 1 calc R . . A 2
C1P C 1.6229(12) 0.9469(7) 0.4260(7) 0.0695(18) Uani 0.559(14) 1 d D U . A 2
H1PA H 1.667210 0.943808 0.455630 0.083 Uiso 0.559(14) 1 calc R . . A 2
H1PB H 1.650587 0.945016 0.399874 0.083 Uiso 0.559(14) 1 calc R . . A 2
C1Q C 1.4463(13) 0.8628(6) 0.4983(7) 0.071(2) Uani 0.559(14) 1 d D U . A 2
H1QA H 1.404085 0.833886 0.496082 0.085 Uiso 0.559(14) 1 calc R . . A 2
H1QB H 1.498386 0.856273 0.522767 0.085 Uiso 0.559(14) 1 calc R . . A 2
C1R C 1.4667(13) 0.8640(7) 0.4531(6) 0.0707(19) Uani 0.559(14) 1 d D U . A 2
H1RA H 1.486902 0.829826 0.443490 0.085 Uiso 0.559(14) 1 calc R . . A 2
H1RB H 1.415363 0.871650 0.428605 0.085 Uiso 0.559(14) 1 calc R . . A 2
O9' O 1.3808(11) 1.0311(7) 0.4268(5) 0.082(2) Uani 0.422(8) 1 d D U . A 2
C1S C 1.3687(12) 1.0058(8) 0.3806(8) 0.084(2) Uani 0.422(8) 1 d D U . A 2
H1SA H 1.364051 0.967404 0.379650 0.101 Uiso 0.422(8) 1 calc R . . B 2
H1SB H 1.413204 1.016182 0.365497 0.101 Uiso 0.422(8) 1 calc R . . B 2
C1T C 1.3455(17) 1.0812(8) 0.4287(8) 0.085(2) Uani 0.422(8) 1 d D U . A 2
H1TA H 1.391638 1.108634 0.438737 0.102 Uiso 0.422(8) 1 calc R . . B 2
H1TB H 1.310518 1.083585 0.451606 0.102 Uiso 0.422(8) 1 calc R . . B 2
C1U C 1.2895(16) 1.0886(5) 0.3788(8) 0.089(2) Uani 0.422(8) 1 d D U . A 2
H1UA H 1.318884 1.110160 0.361215 0.106 Uiso 0.422(8) 1 calc R . . B 2
H1UB H 1.233711 1.103090 0.379314 0.106 Uiso 0.422(8) 1 calc R . . B 2
O8A O 1.115(2) 0.9198(12) 0.0035(12) 0.113(2) Uani 0.241(7) 1 d D U . C 2
C1V C 0.911(3) 1.122(2) -0.0203(15) 0.110(3) Uani 0.241(7) 1 d D U . C 2
H1VA H 0.968242 1.135210 -0.000832 0.132 Uiso 0.241(7) 1 calc R . . C 2
H1VB H 0.870874 1.150504 -0.019903 0.132 Uiso 0.241(7) 1 calc R . . C 2
C1W C 0.915(3) 1.1056(19) -0.0719(13) 0.111(3) Uani 0.241(7) 1 d D U . C 2
H1WA H 0.860690 1.087584 -0.090286 0.133 Uiso 0.241(7) 1 calc R . . C 2
H1WB H 0.925461 1.136322 -0.087613 0.133 Uiso 0.241(7) 1 calc R . . C 2
O0AB O 1.1084(19) 0.9688(14) -0.0541(11) 0.1138(18) Uani 0.241(7) 1 d D U . C 2
C0AB C 1.192(2) 0.924(2) -0.0070(15) 0.113(2) Uani 0.241(7) 1 d D U . C 2
H0AC H 1.220093 0.890636 -0.005653 0.135 Uiso 0.241(7) 1 calc R . . C 2
H0AD H 1.229870 0.950846 0.015385 0.135 Uiso 0.241(7) 1 calc R . . C 2
C1AB C 1.170(3) 0.941(2) -0.0584(15) 0.114(2) Uani 0.241(7) 1 d D U . C 2
H1AE H 1.217446 0.961991 -0.064437 0.136 Uiso 0.241(7) 1 calc R . . C 2
H1AF H 1.152562 0.911476 -0.082834 0.136 Uiso 0.241(7) 1 calc R . . C 2
C2AB C 1.062(4) 0.9806(16) -0.1000(13) 0.111(2) Uani 0.241(7) 1 d D U . C 2
H2AC H 1.009865 0.957843 -0.112211 0.133 Uiso 0.241(7) 1 calc R . . C 2
H2AD H 1.097612 0.977034 -0.122527 0.133 Uiso 0.241(7) 1 calc R . . C 2
C3AB C 1.039(3) 1.0392(16) -0.0904(17) 0.111(2) Uani 0.241(7) 1 d D U . C 2
H3AC H 1.096392 1.055930 -0.075305 0.134 Uiso 0.241(7) 1 calc R . . C 2
H3AD H 1.024196 1.050401 -0.122511 0.134 Uiso 0.241(7) 1 calc R . . C 2
O1AB O 0.984(2) 1.0709(12) -0.0675(11) 0.113(2) Uani 0.241(7) 1 d D U . C 2
C1X C 1.1968(18) 1.0714(14) 0.0208(9) 0.1161(19) Uani 0.362(10) 1 d D U . C 2
H1XA H 1.172999 1.073629 -0.013273 0.139 Uiso 0.362(10) 1 calc R . . C 2
H1XB H 1.236582 1.042689 0.026374 0.139 Uiso 0.362(10) 1 calc R . . C 2
C1Y C 1.1919(17) 1.0594(9) 0.0905(7) 0.117(2) Uani 0.362(10) 1 d D U . C 2
H1YA H 1.216287 1.024790 0.087379 0.141 Uiso 0.362(10) 1 calc R . . C 2
H1YB H 1.163751 1.060825 0.116520 0.141 Uiso 0.362(10) 1 calc DR . . C 2
C1Z C 1.262(3) 1.1038(14) 0.0989(9) 0.119(2) Uani 0.362(10) 1 d D U . C 2
H1ZA H 1.319693 1.090421 0.105873 0.143 Uiso 0.362(10) 1 calc R . . C 2
H1ZB H 1.257331 1.130628 0.124238 0.143 Uiso 0.362(10) 1 calc R . . C 2
C2A C 1.235(3) 1.1247(12) 0.0489(11) 0.121(3) Uani 0.362(10) 1 d D U . C 2
H2AE H 1.191669 1.151518 0.046898 0.145 Uiso 0.362(10) 1 calc R . . C 2
H2AF H 1.284335 1.138057 0.039073 0.145 Uiso 0.362(10) 1 calc R . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Pd2 2.975(5) . ?
Yb1 P2 3.018(5) . ?
Yb1 P3 2.954(5) . ?
Yb1 P7 2.941(5) . ?
Yb1 N1 2.301(6) . ?
Yb1 N5 2.251(6) . ?
Yb1 N6 2.336(8) . ?
Yb2 Pd1 2.972(4) . ?
Yb2 P1 2.981(5) . ?
Yb2 P5 2.999(5) . ?
Yb2 P8 2.942(4) . ?
Yb2 N2 2.301(7) . ?
Yb2 N3 2.263(6) . ?
Yb2 N4 2.303(6) . ?
Pd1 P1 2.325(4) . ?
Pd1 P5 2.305(4) . ?
Pd1 P6 2.283(4) . ?
Pd2 P2 2.322(4) . ?
Pd2 P3 2.281(4) . ?
Pd2 P4 2.285(4) . ?
K1 O1 2.728(13) . ?
K1 O1 2.728(13) 2_876 ?
K1 O4 2.723(13) . ?
K1 O4 2.723(13) 2_876 ?
K1 O9 2.677(12) 2_876 ?
K1 O9 2.677(11) . ?
K1 O4A 2.715(11) . ?
K1 O4A 2.715(11) 2_876 ?
K1 O5A 2.734(13) 2_876 ?
K1 O5A 2.734(13) . ?
K1 O9' 2.646(13) 2_876 ?
K1 O9' 2.646(13) . ?
P1 N3 1.618(6) . ?
P1 C5 1.815(5) . ?
P1 C6 1.765(5) . ?
P2 N1 1.608(6) . ?
P2 C1 1.821(5) . ?
P2 C17 1.762(4) . ?
K2 O3 2.756(11) . ?
K2 O3 2.756(11) 2_786 ?
K2 O6 2.621(11) 2_786 ?
K2 O6 2.621(11) . ?
K2 O7 2.730(11) 2_786 ?
K2 O7 2.730(11) . ?
K2 O3A 2.766(14) 2_786 ?
K2 O3A 2.766(14) . ?
K2 O7A 2.719(13) 2_786 ?
K2 O7A 2.719(13) . ?
K2 O6' 2.598(13) . ?
K2 O6' 2.598(13) 2_786 ?
P3 N5 1.605(6) . ?
P3 C3 1.808(5) . ?
P3 C19 1.799(5) . ?
P4 C13 1.785(5) . ?
P4 C16 1.771(5) . ?
P4 C28 1.776(5) . ?
P5 N4 1.609(6) . ?
P5 C8 1.774(5) . ?
P5 C9 1.794(5) . ?
P6 C14 1.740(5) . ?
P6 C23 1.790(5) . ?
P6 C30 1.800(5) . ?
K3 O10 2.714(19) 2_785 ?
K3 O10 2.713(19) . ?
K3 O11 2.679(12) . ?
K3 O11 2.679(12) 2_785 ?
K3 O12 2.716(11) 2_785 ?
K3 O12 2.716(11) . ?
K3 O14 2.768(9) 2_785 ?
K3 O14 2.768(9) . ?
K3 O10A 2.783(10) . ?
K3 O10A 2.783(10) 2_785 ?
K3 O14A 2.774(11) . ?
K3 O14A 2.774(11) 2_785 ?
K4 K4 0.0000 2_775 ?
K4 O8 2.724(12) . ?
K4 O8 2.724(12) 2_775 ?
K4 O15 2.718(10) . ?
K4 O15 2.718(10) 2_775 ?
K4 O0AA 2.776(13) . ?
K4 O1AA 2.703(11) 2_775 ?
K4 O1AA 2.703(11) . ?
K4 O8A 2.75(2) . ?
K4 O8A 2.75(2) 2_775 ?
K4 O0AB 2.700(11) . ?
K4 O0AB 2.700(11) 2_775 ?
K4 O1AB 2.74(2) 2_775 ?
K4 O1AB 2.74(2) . ?
P7 N6 1.604(7) . ?
P7 C94 1.796(7) . ?
P7 C141 1.734(7) . ?
P8 N2 1.615(7) . ?
P8 C78 1.755(6) . ?
P8 C152 1.786(7) . ?
N1 C2 1.443(9) . ?
N2 C4 1.419(12) . ?
N3 C10 1.423(9) . ?
N4 C22 1.429(10) . ?
N5 C35 1.428(10) . ?
N6 C25 1.430(11) . ?
O1 C108 1.35(3) 2_876 ?
O1 C147 1.368(18) . ?
C1 C27 1.3900 . ?
C1 C34 1.3900 . ?
C27 C111 1.3900 . ?
C111 C92 1.3900 . ?
C92 C104 1.3900 . ?
C104 C34 1.3900 . ?
C2 C32 1.489(11) . ?
C2 C50 1.502(12) . ?
C2 C55 1.497(12) . ?
O2 C125 1.402(16) . ?
O2 C169 1.357(16) . ?
C3 C18 1.3900 . ?
C3 C48 1.3900 . ?
C18 C67 1.3900 . ?
C67 C101 1.3900 . ?
C101 C83 1.3900 . ?
C83 C48 1.3900 . ?
O3 C120 1.383(16) . ?
O3 C127 1.36(2) 2_786 ?
C4 C64 1.517(15) . ?
C4 C70 1.489(14) . ?
C4 C128 1.494(14) . ?
C5 C12 1.3900 . ?
C5 C74 1.3900 . ?
C12 C38 1.3900 . ?
C38 C73 1.3900 . ?
C73 C98 1.3900 . ?
C98 C74 1.3900 . ?
C6 C33 1.3900 . ?
C6 C47 1.3900 . ?
C33 C91 1.3900 . ?
C91 C72 1.3900 . ?
C72 C76 1.3900 . ?
C76 C47 1.3900 . ?
O4 C131 1.367(18) . ?
O4 C134 1.387(18) . ?
C7 C8 1.3900 . ?
C7 C43 1.3900 . ?
C8 C42 1.3900 . ?
C42 C82 1.3900 . ?
C82 C81 1.3900 . ?
C81 C43 1.3900 . ?
C9 C31 1.3900 . ?
C9 C65 1.3900 . ?
C31 C114 1.3900 . ?
C114 C124 1.3900 . ?
C124 C123 1.3900 . ?
C123 C65 1.3900 . ?
C10 C21 1.497(11) . ?
C10 C36 1.477(11) . ?
C10 C68 1.499(13) . ?
C11 C14 1.3900 . ?
C11 C54 1.3900 . ?
C14 C45 1.3900 . ?
C45 C80 1.3900 . ?
C80 C93 1.3900 . ?
C93 C54 1.3900 . ?
C13 C24 1.3900 . ?
C13 C49 1.3900 . ?
C24 C58 1.3900 . ?
C58 C87 1.3900 . ?
C87 C113 1.3900 . ?
C113 C49 1.3900 . ?
C15 C16 1.3900 . ?
C15 C59 1.3900 . ?
C16 C77 1.3900 . ?
C77 C103 1.3900 . ?
C103 C100 1.3900 . ?
C100 C59 1.3900 . ?
C17 C26 1.3900 . ?
C17 C53 1.3900 . ?
C26 C66 1.3900 . ?
C66 C60 1.3900 . ?
C60 C39 1.3900 . ?
C39 C53 1.3900 . ?
C19 C29 1.3900 . ?
C19 C52 1.3900 . ?
C29 C107 1.3900 . ?
C107 C146 1.3900 . ?
C146 C105 1.3900 . ?
C105 C52 1.3900 . ?
C20 C23 1.3900 . ?
C20 C37 1.3900 . ?
C23 C44 1.3900 . ?
C44 C75 1.3900 . ?
C75 C79 1.3900 . ?
C79 C37 1.3900 . ?
C21 C90 1.513(11) . ?
C22 C57 1.473(14) . ?
C22 C84 1.512(14) . ?
C22 C106 1.495(14) . ?
C25 C46 1.485(14) . ?
C25 C99 1.503(14) . ?
C25 C109 1.493(14) . ?
C28 C41 1.3900 . ?
C28 C62 1.3900 . ?
C41 C40 1.3900 . ?
C40 C51 1.3900 . ?
C51 C86 1.3900 . ?
C86 C62 1.3900 . ?
C30 C56 1.3900 . ?
C30 C96 1.3900 . ?
C56 C69 1.3900 . ?
C69 C63 1.3900 . ?
C63 C129 1.3900 . ?
C129 C96 1.3900 . ?
C32 C97 1.519(11) . ?
C35 C61 1.500(14) . ?
C35 C102 1.533(14) . ?
C35 C116 1.458(13) . ?
C36 C89 1.533(11) . ?
O5 C132 1.344(18) . ?
O5 C175 1.380(19) . ?
O6 C140 1.291(16) . ?
O6 C168 1.364(16) . ?
C46 C137 1.515(14) . ?
C50 C71 1.537(11) . ?
O7 C154 1.381(17) . ?
O7 C174 1.399(17) . ?
C55 C122 1.538(12) . ?
C57 C121 1.521(13) . ?
O8 C182 1.324(19) 2_775 ?
O8 C0AA 1.340(19) . ?
C61 C126 1.509(13) . ?
C64 C179 1.489(15) . ?
C68 C118 1.531(12) . ?
O9 C143 1.323(15) . ?
O9 C180 1.369(16) . ?
C70 C117 1.515(14) . ?
C71 C85 1.476(14) . ?
C71 C112 1.470(14) . ?
O10 C171 1.23(2) . ?
O10 C184 1.435(17) . ?
C78 C149 1.3900 . ?
C78 C155 1.3900 . ?
C149 C160 1.3900 . ?
C160 C167 1.3900 . ?
C167 C176 1.3900 . ?
C176 C155 1.3900 . ?
C84 C119 1.508(13) . ?
C85 C122 1.497(14) . ?
C88 C89 1.490(13) . ?
C88 C90 1.479(13) . ?
C89 C115 1.467(14) . ?
C90 C138 1.444(14) . ?
C94 C148 1.3900 . ?
C94 C156 1.3900 . ?
C148 C177 1.3900 . ?
C177 C170 1.3900 . ?
C170 C161 1.3900 . ?
C161 C156 1.3900 . ?
C95 C99 1.530(13) . ?
C95 C133 1.490(15) . ?
C95 C144 1.479(15) . ?
C97 C112 1.493(13) . ?
C97 C142 1.454(14) . ?
C102 C145 1.508(13) . ?
C106 C153 1.522(13) . ?
C108 C131 1.45(2) . ?
C109 C164 1.537(14) . ?
C110 C117 1.495(15) . ?
C110 C158 1.499(15) . ?
C115 C118 1.511(14) . ?
C116 C159 1.530(13) . ?
C117 C162 1.499(15) . ?
C118 C138 1.471(14) . ?
C119 C130 1.403(16) . ?
C119 C157 1.458(16) . ?
C120 C154 1.49(2) . ?
C121 C130 1.489(15) . ?
C121 C151 1.469(16) . ?
C122 C142 1.449(14) . ?
C125 C127 1.427(19) . ?
C126 C135 1.473(15) . ?
C126 C136 1.441(15) . ?
C128 C158 1.523(14) . ?
C132 C134 1.44(2) . ?
C133 C164 1.502(15) . ?
C135 C145 1.451(16) . ?
C136 C159 1.478(16) . ?
O11 C181 1.469(3) . ?
O11 C199 1.470(3) . ?
C137 C144 1.497(15) . ?
C137 C185 1.464(16) . ?
O12 C7AA 1.430(3) . ?
O12 C4AA 1.430(2) . ?
C140 C190 1.539(2) . ?
C141 C150 1.3900 . ?
C141 C173 1.3900 . ?
C150 C194 1.3900 . ?
C194 C187 1.3900 . ?
C187 C191 1.3900 . ?
C191 C173 1.3900 . ?
C143 C188 1.540(3) . ?
C145 C178 1.455(16) . ?
C147 C175 1.45(2) . ?
C151 C153 1.445(16) . ?
C152 C163 1.3900 . ?
C152 C165 1.3900 . ?
C163 C189 1.3900 . ?
C189 C196 1.3900 . ?
C196 C198 1.3900 . ?
C198 C165 1.3900 . ?
C153 C157 1.493(16) . ?
C158 C166 1.442(16) . ?
C159 C178 1.488(15) . ?
C162 C179 1.495(16) . ?
O14 C200 1.320(19) . ?
O14 C192 1.50(2) 2_785 ?
C164 C185 1.426(16) . ?
O15 C203 1.430(3) . ?
O15 C205 1.430(2) . ?
O15 C1X 1.417(18) . ?
O15 C1Y 1.427(18) . ?
C166 C179 1.486(16) . ?
C168 C204 1.450(17) . ?
C169 C174 1.45(2) . ?
C171 C192 1.540(3) . ?
C180 C197 1.501(15) . ?
C181 C184 1.540(3) . ?
C182 C186 1.540(3) . ?
C183 C205 1.540(3) . ?
C183 C207 1.540(3) . ?
C186 O1AA 1.430(3) . ?
C188 C197 1.495(16) . ?
C190 C204 1.488(17) . ?
C197 C1S 1.523(9) . ?
C197 C1U 1.525(9) . ?
C199 C200 1.540(3) . ?
C203 C207 1.540(3) . ?
C204 C0BA 1.456(18) . ?
C204 C9AA 1.495(18) . ?
O0AA C1AA 1.257(19) . ?
O0AA C2AA 1.398(14) . ?
C0AA C1AA 1.540(3) . ?
C2AA C3AA 1.540(3) . ?
C3AA O1AA 1.430(3) . ?
C6AA C7AA 1.407(19) . ?
C6AA C5AA 1.540(3) . ?
C5AA C4AA 1.540(2) . ?
O2A C1B 1.385(18) . ?
O2A C1E 1.360(19) . ?
O3A C1A 1.372(18) . ?
O3A C1C 1.40(3) 2_786 ?
O7A C1D 1.380(19) . ?
O7A C1F 1.398(19) . ?
C1A C1D 1.50(2) . ?
C1B C1C 1.43(2) . ?
C1E C1F 1.46(2) . ?
O6' C0BA 1.392(18) . ?
O6' C8AA 1.291(18) . ?
C9AA C8AA 1.454(18) . ?
O10A C1G 1.23(3) . ?
O10A C1I 1.457(10) . ?
O11A C1H 1.435(19) . ?
O11A C1J 1.449(19) . ?
O14A C1K 1.32(2) . ?
O14A C1L 1.24(5) 2_785 ?
C1G C1L 1.56(2) . ?
C1H C1I 1.510(19) . ?
C1J C1K 1.55(2) . ?
O1A C1M 1.41(2) 2_876 ?
O1A C1Q 1.371(16) . ?
O4A C1N 1.359(16) . ?
O4A C1P 1.407(16) . ?
O5A C1O 1.354(16) . ?
O5A C1R 1.391(17) . ?
C1M C1N 1.447(19) . ?
C1O C1P 1.43(2) . ?
C1Q C1R 1.43(2) . ?
O9' C1S 1.394(18) . ?
O9' C1T 1.398(9) . ?
C1T C1U 1.522(9) . ?
O8A C1V 1.32(4) 2_775 ?
O8A C0AB 1.34(3) . ?
C1V C1W 1.53(2) . ?
C1W O1AB 1.414(18) . ?
O0AB C1AB 1.24(3) . ?
O0AB C2AB 1.405(18) . ?
C0AB C1AB 1.54(2) . ?
C2AB C3AB 1.55(2) . ?
C3AB O1AB 1.44(2) . ?
C1X C2A 1.537(19) . ?
C1Y C1Z 1.524(19) . ?
C1Z C2A 1.546(19) . ?

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
Pd2 Yb1 P2 45.58(10) . . ?
P3 Yb1 Pd2 45.25(9) . . ?
P3 Yb1 P2 83.13(12) . . ?
P7 Yb1 Pd2 150.26(7) . . ?
P7 Yb1 P2 132.13(10) . . ?
P7 Yb1 P3 143.13(9) . . ?
N1 Yb1 Pd2 75.99(19) . . ?
N1 Yb1 P2 31.70(14) . . ?
N1 Yb1 P3 104.08(19) . . ?
N1 Yb1 P7 112.36(19) . . ?
N1 Yb1 N6 124.2(2) . . ?
N5 Yb1 Pd2 77.32(19) . . ?
N5 Yb1 P2 107.7(2) . . ?
N5 Yb1 P3 32.50(15) . . ?
N5 Yb1 P7 119.51(19) . . ?
N5 Yb1 N1 115.5(2) . . ?
N5 Yb1 N6 120.3(3) . . ?
N6 Yb1 Pd2 118.17(19) . . ?
N6 Yb1 P2 123.8(2) . . ?
N6 Yb1 P3 124.23(19) . . ?
N6 Yb1 P7 32.92(18) . . ?
Pd1 Yb2 P1 45.97(10) . . ?
Pd1 Yb2 P5 45.40(9) . . ?
P1 Yb2 P5 83.79(10) . . ?
P8 Yb2 Pd1 150.22(8) . . ?
P8 Yb2 P1 130.79(10) . . ?
P8 Yb2 P5 143.84(8) . . ?
N2 Yb2 Pd1 118.02(19) . . ?
N2 Yb2 P1 122.49(18) . . ?
N2 Yb2 P5 124.94(19) . . ?
N2 Yb2 P8 33.10(18) . . ?
N2 Yb2 N4 121.4(2) . . ?
N3 Yb2 Pd1 77.04(19) . . ?
N3 Yb2 P1 32.42(14) . . ?
N3 Yb2 P5 105.12(18) . . ?
N3 Yb2 P8 110.57(18) . . ?
N3 Yb2 N2 122.6(2) . . ?
N3 Yb2 N4 116.0(2) . . ?
N4 Yb2 Pd1 77.01(18) . . ?
N4 Yb2 P1 108.08(18) . . ?
N4 Yb2 P5 32.04(15) . . ?
N4 Yb2 P8 120.48(19) . . ?
P1 Pd1 Yb2 67.22(12) . . ?
P5 Pd1 Yb2 67.92(13) . . ?
P5 Pd1 P1 119.23(10) . . ?
P6 Pd1 Yb2 149.89(8) . . ?
P6 Pd1 P1 114.83(13) . . ?
P6 Pd1 P5 124.63(13) . . ?
P2 Pd2 Yb1 68.20(12) . . ?
P3 Pd2 Yb1 66.89(12) . . ?
P3 Pd2 P2 118.85(9) . . ?
P3 Pd2 P4 124.58(13) . . ?
P4 Pd2 Yb1 149.88(8) . . ?
P4 Pd2 P2 115.22(13) . . ?
O1 K1 O1 180.0 2_876 . ?
O1 K1 O5A 110.8(4) . 2_876 ?
O1 K1 O5A 69.2(4) 2_876 2_876 ?
O4 K1 O1 118.5(5) . . ?
O4 K1 O1 61.5(5) 2_876 . ?
O4 K1 O1 118.5(5) 2_876 2_876 ?
O4 K1 O1 61.5(5) . 2_876 ?
O4 K1 O4 180.0 2_876 . ?
O4 K1 O5A 128.1(4) . 2_876 ?
O4 K1 O5A 51.9(4) 2_876 2_876 ?
O9 K1 O1 97.3(5) 2_876 . ?
O9 K1 O1 82.7(5) 2_876 2_876 ?
O9 K1 O1 82.8(5) . . ?
O9 K1 O1 97.2(5) . 2_876 ?
O9 K1 O4 89.6(5) 2_876 2_876 ?
O9 K1 O4 90.4(5) 2_876 . ?
O9 K1 O4 90.4(5) . 2_876 ?
O9 K1 O4 89.6(5) . . ?
O9 K1 O9 180.0 2_876 . ?
O9 K1 O4A 90.2(5) 2_876 2_876 ?
O9 K1 O4A 89.8(5) . 2_876 ?
O9 K1 O5A 98.9(4) 2_876 2_876 ?
O9 K1 O5A 81.1(4) . 2_876 ?
O4A K1 O5A 119.5(3) 2_876 . ?
O4A K1 O5A 60.5(3) . . ?
O9' K1 O4A 102.9(5) 2_876 . ?
O9' K1 O4A 77.1(5) . . ?
O9' K1 O5A 81.1(5) 2_876 . ?
O9' K1 O5A 98.9(5) . . ?
Pd1 P1 Yb2 66.81(8) . . ?
N3 P1 Yb2 48.6(2) . . ?
N3 P1 Pd1 112.8(2) . . ?
N3 P1 C5 110.2(3) . . ?
N3 P1 C6 109.8(3) . . ?
C5 P1 Yb2 117.7(2) . . ?
C5 P1 Pd1 114.7(2) . . ?
C6 P1 Yb2 138.2(2) . . ?
C6 P1 Pd1 105.79(19) . . ?
C6 P1 C5 103.0(3) . . ?
Pd2 P2 Yb1 66.22(10) . . ?
N1 P2 Yb1 48.8(2) . . ?
N1 P2 Pd2 112.5(2) . . ?
N1 P2 C1 110.1(3) . . ?
N1 P2 C17 110.8(3) . . ?
C1 P2 Yb1 140.13(19) . . ?
C1 P2 Pd2 108.09(19) . . ?
C17 P2 Yb1 117.9(2) . . ?
C17 P2 Pd2 113.9(2) . . ?
C17 P2 C1 100.8(3) . . ?
O3 K2 O3 180.0 . 2_786 ?
O3 K2 O3A 8.8(5) 2_786 2_786 ?
O3 K2 O3A 171.2(5) . 2_786 ?
O6 K2 O3 90.2(5) . 2_786 ?
O6 K2 O3 89.8(5) . . ?
O6 K2 O3 89.8(5) 2_786 2_786 ?
O6 K2 O3 90.2(5) 2_786 . ?
O6 K2 O6 180.0(3) 2_786 . ?
O6 K2 O7 97.3(4) . . ?
O6 K2 O7 82.7(4) . 2_786 ?
O6 K2 O7 97.3(4) 2_786 2_786 ?
O6 K2 O7 82.7(4) 2_786 . ?
O6 K2 O3A 90.7(6) . 2_786 ?
O6 K2 O3A 89.3(6) 2_786 2_786 ?
O6 K2 O7A 93.0(5) 2_786 2_786 ?
O6 K2 O7A 87.0(5) . 2_786 ?
O7 K2 O3 61.4(4) . . ?
O7 K2 O3 118.6(3) 2_786 . ?
O7 K2 O3 118.6(3) . 2_786 ?
O7 K2 O3 61.4(3) 2_786 2_786 ?
O7 K2 O7 180.0 . 2_786 ?
O7 K2 O3A 127.3(4) . 2_786 ?
O7 K2 O3A 52.7(4) 2_786 2_786 ?
O7A K2 O3A 117.2(5) 2_786 . ?
O7A K2 O3A 62.8(5) . . ?
O6' K2 O3A 103.6(6) 2_786 . ?
O6' K2 O3A 76.4(6) . . ?
O6' K2 O7A 95.7(6) . . ?
O6' K2 O7A 84.3(6) 2_786 . ?
O6' K2 O6' 180.0(3) 2_786 . ?
Pd2 P3 Yb1 67.85(10) . . ?
N5 P3 Yb1 48.9(2) . . ?
N5 P3 Pd2 115.9(2) . . ?
N5 P3 C3 108.3(3) . . ?
N5 P3 C19 112.4(3) . . ?
C3 P3 Yb1 125.3(2) . . ?
C3 P3 Pd2 116.5(2) . . ?
C19 P3 Yb1 130.6(2) . . ?
C19 P3 Pd2 99.4(2) . . ?
C19 P3 C3 103.5(3) . . ?
C13 P4 Pd2 113.4(2) . . ?
C16 P4 Pd2 115.0(2) . . ?
C16 P4 C13 101.7(3) . . ?
C16 P4 C28 99.4(3) . . ?
C28 P4 Pd2 124.2(2) . . ?
C28 P4 C13 99.8(3) . . ?
Pd1 P5 Yb2 66.68(10) . . ?
N4 P5 Yb2 49.4(2) . . ?
N4 P5 Pd1 115.2(2) . . ?
N4 P5 C8 109.4(3) . . ?
N4 P5 C9 112.6(3) . . ?
C8 P5 Yb2 127.2(2) . . ?
C8 P5 Pd1 117.0(2) . . ?
C8 P5 C9 100.4(3) . . ?
C9 P5 Yb2 131.9(2) . . ?
C9 P5 Pd1 100.9(2) . . ?
C14 P6 Pd1 114.6(2) . . ?
C14 P6 C23 99.0(3) . . ?
C14 P6 C30 99.7(3) . . ?
C23 P6 Pd1 114.5(2) . . ?
C23 P6 C30 101.8(3) . . ?
C30 P6 Pd1 123.5(2) . . ?
O10 K3 O10 180.0 . 2_785 ?
O10 K3 O12 80.8(4) 2_785 2_785 ?
O10 K3 O12 99.2(4) 2_785 . ?
O10 K3 O12 99.2(4) . 2_785 ?
O10 K3 O12 80.8(4) . . ?
O10 K3 O14 116.2(5) 2_785 2_785 ?
O10 K3 O14 63.8(5) 2_785 . ?
O10 K3 O14 116.2(5) . . ?
O10 K3 O14 63.8(5) . 2_785 ?
O10 K3 O10A 156.4(5) . 2_785 ?
O10 K3 O10A 23.6(5) 2_785 2_785 ?
O10 K3 O14A 47.8(7) . 2_785 ?
O10 K3 O14A 132.2(7) 2_785 2_785 ?
O11 K3 O10 120.3(4) . 2_785 ?
O11 K3 O10 59.7(4) 2_785 2_785 ?
O11 K3 O10 120.3(4) 2_785 . ?
O11 K3 O10 59.7(4) . . ?
O11 K3 O11 180.0(4) 2_785 . ?
O11 K3 O12 88.4(4) 2_785 . ?
O11 K3 O12 88.3(4) . 2_785 ?
O11 K3 O12 91.7(4) . . ?
O11 K3 O12 91.6(4) 2_785 2_785 ?
O11 K3 O14 58.2(4) . . ?
O11 K3 O14 121.8(4) 2_785 . ?
O11 K3 O14 58.2(4) 2_785 2_785 ?
O11 K3 O14 121.8(4) . 2_785 ?
O11 K3 O10A 142.7(6) . 2_785 ?
O11 K3 O10A 37.3(5) 2_785 2_785 ?
O11 K3 O14A 106.5(7) . 2_785 ?
O11 K3 O14A 73.5(7) 2_785 2_785 ?
O12 K3 O12 180.0(3) 2_785 . ?
O12 K3 O14 87.4(4) . . ?
O12 K3 O14 87.4(4) 2_785 2_785 ?
O12 K3 O14 92.6(4) 2_785 . ?
O12 K3 O14 92.6(4) . 2_785 ?
O12 K3 O10A 101.8(6) . 2_785 ?
O12 K3 O10A 78.2(6) 2_785 2_785 ?
O12 K3 O10A 101.8(6) 2_785 . ?
O12 K3 O10A 78.2(6) . . ?
O12 K3 O14A 88.4(7) 2_785 . ?
O12 K3 O14A 91.6(7) . . ?
O12 K3 O14A 88.4(7) . 2_785 ?
O12 K3 O14A 91.6(7) 2_785 2_785 ?
O14 K3 O14 180.0 2_785 . ?
O14 K3 O10A 92.5(6) 2_785 2_785 ?
O14 K3 O10A 87.5(6) . 2_785 ?
O14 K3 O14A 164.0(6) . 2_785 ?
O14 K3 O14A 16.0(6) 2_785 2_785 ?
O10A K3 O10A 180.0 2_785 . ?
O14A K3 O10A 71.4(8) 2_785 . ?
O14A K3 O10A 108.6(8) . . ?
K4 K4 O8 0(10) 2_775 . ?
K4 K4 O8 0(10) 2_775 2_775 ?
K4 K4 O15 0(10) 2_775 . ?
K4 K4 O15 0(10) 2_775 2_775 ?
K4 K4 O0AA 0(10) 2_775 . ?
K4 K4 O1AA 0(10) 2_775 2_775 ?
K4 K4 O1AA 0(10) 2_775 . ?
K4 K4 O8A 0(10) 2_775 2_775 ?
K4 K4 O8A 0(10) 2_775 . ?
K4 K4 O0AB 0(10) 2_775 . ?
K4 K4 O0AB 0(10) 2_775 2_775 ?
K4 K4 O1AB 0(10) 2_775 2_775 ?
K4 K4 O1AB 0(10) 2_775 . ?
O8 K4 O8 180.0 2_775 . ?
O8 K4 O0AA 121.4(4) 2_775 . ?
O8 K4 O0AA 58.6(4) . . ?
O8 K4 O8A 147.3(6) . 2_775 ?
O8 K4 O8A 32.7(6) 2_775 2_775 ?
O8 K4 O1AB 153.1(7) 2_775 2_775 ?
O8 K4 O1AB 26.9(7) . 2_775 ?
O15 K4 O8 83.8(4) . 2_775 ?
O15 K4 O8 96.2(4) . . ?
O15 K4 O8 96.2(4) 2_775 2_775 ?
O15 K4 O8 83.8(4) 2_775 . ?
O15 K4 O15 180.0 2_775 . ?
O15 K4 O0AA 91.1(4) . . ?
O15 K4 O0AA 88.9(4) 2_775 . ?
O15 K4 O8A 89.7(8) 2_775 . ?
O15 K4 O8A 89.7(8) . 2_775 ?
O15 K4 O8A 90.3(8) 2_775 2_775 ?
O15 K4 O8A 90.3(8) . . ?
O15 K4 O1AB 80.7(8) 2_775 2_775 ?
O15 K4 O1AB 80.7(8) . . ?
O15 K4 O1AB 99.3(8) . 2_775 ?
O15 K4 O1AB 99.3(8) 2_775 . ?
O1AA K4 O8 61.1(4) . 2_775 ?
O1AA K4 O8 61.1(4) 2_775 . ?
O1AA K4 O8 118.9(4) 2_775 2_775 ?
O1AA K4 O8 118.9(4) . . ?
O1AA K4 O15 94.0(3) 2_775 2_775 ?
O1AA K4 O15 86.0(3) 2_775 . ?
O1AA K4 O15 94.0(3) . . ?
O1AA K4 O15 86.0(3) . 2_775 ?
O1AA K4 O0AA 118.9(4) 2_775 . ?
O1AA K4 O0AA 61.1(4) . . ?
O1AA K4 O1AA 180.00(9) . 2_775 ?
O1AA K4 O8A 92.6(7) . 2_775 ?
O1AA K4 O8A 87.4(7) 2_775 2_775 ?
O1AA K4 O1AB 144.2(8) . 2_775 ?
O1AA K4 O1AB 35.8(8) 2_775 2_775 ?
O0AB K4 O15 95.6(9) 2_775 . ?
O0AB K4 O15 84.4(9) . . ?
O0AB K4 O8A 46.6(10) . . ?
O0AB K4 O8A 133.4(10) 2_775 . ?
O0AB K4 O0AB 180.0(9) 2_775 . ?
O0AB K4 O1AB 73.8(9) . . ?
O0AB K4 O1AB 106.2(9) 2_775 . ?
O1AB K4 O8A 59.7(9) 2_775 . ?
O1AB K4 O8A 120.3(9) . . ?
N6 P7 Yb1 52.4(3) . . ?
N6 P7 C94 111.5(4) . . ?
N6 P7 C141 113.8(4) . . ?
C94 P7 Yb1 140.7(3) . . ?
C141 P7 Yb1 121.2(3) . . ?
C141 P7 C94 98.0(4) . . ?
N2 P8 Yb2 51.1(2) . . ?
N2 P8 C78 112.4(4) . . ?
N2 P8 C152 114.5(4) . . ?
C78 P8 Yb2 139.2(3) . . ?
C78 P8 C152 98.4(4) . . ?
C152 P8 Yb2 122.3(3) . . ?
P2 N1 Yb1 99.5(3) . . ?
C2 N1 Yb1 129.5(5) . . ?
C2 N1 P2 130.8(5) . . ?
P8 N2 Yb2 95.8(3) . . ?
C4 N2 Yb2 133.5(6) . . ?
C4 N2 P8 130.5(6) . . ?
P1 N3 Yb2 99.0(3) . . ?
C10 N3 Yb2 129.2(5) . . ?
C10 N3 P1 131.6(5) . . ?
P5 N4 Yb2 98.6(3) . . ?
C22 N4 Yb2 129.8(5) . . ?
C22 N4 P5 129.6(6) . . ?
P3 N5 Yb1 98.6(3) . . ?
C35 N5 Yb1 128.7(5) . . ?
C35 N5 P3 130.6(5) . . ?
P7 N6 Yb1 94.7(3) . . ?
C25 N6 Yb1 133.1(6) . . ?
C25 N6 P7 131.8(6) . . ?
C108 O1 K1 112.0(12) 2_876 . ?
C108 O1 C147 115.2(17) 2_876 . ?
C147 O1 K1 117.3(13) . . ?
C27 C1 P2 125.0(3) . . ?
C27 C1 C34 120.0 . . ?
C34 C1 P2 114.9(3) . . ?
C111 C27 C1 120.0 . . ?
C27 C111 C92 120.0 . . ?
C104 C92 C111 120.0 . . ?
C92 C104 C34 120.0 . . ?
C104 C34 C1 120.0 . . ?
N1 C2 C32 115.0(6) . . ?
N1 C2 C50 106.8(7) . . ?
N1 C2 C55 111.3(6) . . ?
C32 C2 C50 107.9(7) . . ?
C32 C2 C55 106.4(7) . . ?
C55 C2 C50 109.4(7) . . ?
C125 O2 K2 112.5(10) . . ?
C169 O2 K2 115.7(10) . . ?
C169 O2 C125 114.2(12) . . ?
C18 C3 P3 115.3(3) . . ?
C18 C3 C48 120.0 . . ?
C48 C3 P3 124.7(3) . . ?
C67 C18 C3 120.0 . . ?
C101 C67 C18 120.0 . . ?
C67 C101 C83 120.0 . . ?
C101 C83 C48 120.0 . . ?
C83 C48 C3 120.0 . . ?
C120 O3 K2 110.1(10) . . ?
C127 O3 K2 113.0(10) 2_786 . ?
C127 O3 C120 110.7(15) 2_786 . ?
N2 C4 C64 117.0(9) . . ?
N2 C4 C70 109.0(8) . . ?
N2 C4 C128 107.6(9) . . ?
C70 C4 C64 106.8(9) . . ?
C70 C4 C128 107.4(9) . . ?
C128 C4 C64 108.6(9) . . ?
C12 C5 P1 121.7(3) . . ?
C12 C5 C74 120.0 . . ?
C74 C5 P1 117.7(3) . . ?
C38 C12 C5 120.0 . . ?
C12 C38 C73 120.0 . . ?
C98 C73 C38 120.0 . . ?
C74 C98 C73 120.0 . . ?
C98 C74 C5 120.0 . . ?
C33 C6 P1 123.1(3) . . ?
C33 C6 C47 120.0 . . ?
C47 C6 P1 116.9(3) . . ?
C91 C33 C6 120.0 . . ?
C33 C91 C72 120.0 . . ?
C76 C72 C91 120.0 . . ?
C72 C76 C47 120.0 . . ?
C76 C47 C6 120.0 . . ?
C131 O4 K1 113.4(13) . . ?
C131 O4 C134 110.8(16) . . ?
C134 O4 K1 112.8(12) . . ?
C8 C7 C43 120.0 . . ?
C7 C8 P5 113.4(3) . . ?
C7 C8 C42 120.0 . . ?
C42 C8 P5 126.6(3) . . ?
C82 C42 C8 120.0 . . ?
C42 C82 C81 120.0 . . ?
C82 C81 C43 120.0 . . ?
C81 C43 C7 120.0 . . ?
C31 C9 P5 121.8(3) . . ?
C31 C9 C65 120.0 . . ?
C65 C9 P5 117.9(3) . . ?
C9 C31 C114 120.0 . . ?
C124 C114 C31 120.0 . . ?
C114 C124 C123 120.0 . . ?
C65 C123 C124 120.0 . . ?
C123 C65 C9 120.0 . . ?
N3 C10 C21 114.6(7) . . ?
N3 C10 C36 107.8(6) . . ?
N3 C10 C68 109.5(7) . . ?
C21 C10 C68 108.5(7) . . ?
C36 C10 C21 107.2(7) . . ?
C36 C10 C68 109.1(8) . . ?
C14 C11 C54 120.0 . . ?
C11 C14 P6 115.5(3) . . ?
C11 C14 C45 120.0 . . ?
C45 C14 P6 124.4(3) . . ?
C14 C45 C80 120.0 . . ?
C93 C80 C45 120.0 . . ?
C80 C93 C54 120.0 . . ?
C93 C54 C11 120.0 . . ?
C24 C13 P4 116.9(3) . . ?
C24 C13 C49 120.0 . . ?
C49 C13 P4 123.0(3) . . ?
C58 C24 C13 120.0 . . ?
C87 C58 C24 120.0 . . ?
C58 C87 C113 120.0 . . ?
C87 C113 C49 120.0 . . ?
C113 C49 C13 120.0 . . ?
C16 C15 C59 120.0 . . ?
C15 C16 P4 115.0(3) . . ?
C15 C16 C77 120.0 . . ?
C77 C16 P4 124.7(3) . . ?
C103 C77 C16 120.0 . . ?
C77 C103 C100 120.0 . . ?
C59 C100 C103 120.0 . . ?
C100 C59 C15 120.0 . . ?
C26 C17 P2 122.4(3) . . ?
C26 C17 C53 120.0 . . ?
C53 C17 P2 116.9(3) . . ?
C66 C26 C17 120.0 . . ?
C26 C66 C60 120.0 . . ?
C39 C60 C66 120.0 . . ?
C53 C39 C60 120.0 . . ?
C39 C53 C17 120.0 . . ?
C29 C19 P3 121.1(3) . . ?
C29 C19 C52 120.0 . . ?
C52 C19 P3 118.6(3) . . ?
C19 C29 C107 120.0 . . ?
C29 C107 C146 120.0 . . ?
C107 C146 C105 120.0 . . ?
C52 C105 C146 120.0 . . ?
C105 C52 C19 120.0 . . ?
C23 C20 C37 120.0 . . ?
C20 C23 P6 117.2(3) . . ?
C20 C23 C44 120.0 . . ?
C44 C23 P6 122.6(3) . . ?
C75 C44 C23 120.0 . . ?
C44 C75 C79 120.0 . . ?
C37 C79 C75 120.0 . . ?
C79 C37 C20 120.0 . . ?
C10 C21 C90 109.8(7) . . ?
N4 C22 C57 110.1(8) . . ?
N4 C22 C84 106.9(8) . . ?
N4 C22 C106 117.2(8) . . ?
C57 C22 C84 105.2(8) . . ?
C57 C22 C106 109.0(9) . . ?
C106 C22 C84 107.7(9) . . ?
N6 C25 C46 116.1(9) . . ?
N6 C25 C99 107.9(8) . . ?
N6 C25 C109 110.2(8) . . ?
C46 C25 C99 107.4(9) . . ?
C46 C25 C109 106.6(9) . . ?
C109 C25 C99 108.4(9) . . ?
C41 C28 P4 124.8(3) . . ?
C41 C28 C62 120.0 . . ?
C62 C28 P4 115.2(3) . . ?
C28 C41 C40 120.0 . . ?
C51 C40 C41 120.0 . . ?
C86 C51 C40 120.0 . . ?
C51 C86 C62 120.0 . . ?
C86 C62 C28 120.0 . . ?
C56 C30 P6 124.5(3) . . ?
C56 C30 C96 120.0 . . ?
C96 C30 P6 115.5(3) . . ?
C69 C56 C30 120.0 . . ?
C63 C69 C56 120.0 . . ?
C129 C63 C69 120.0 . . ?
C63 C129 C96 120.0 . . ?
C129 C96 C30 120.0 . . ?
C2 C32 C97 109.9(7) . . ?
N5 C35 C61 111.4(7) . . ?
N5 C35 C102 107.0(7) . . ?
N5 C35 C116 115.7(8) . . ?
C61 C35 C102 105.0(9) . . ?
C116 C35 C61 109.2(9) . . ?
C116 C35 C102 107.8(8) . . ?
C10 C36 C89 112.3(7) . . ?
C132 O5 K1 114.0(12) . . ?
C132 O5 C175 117.0(15) . . ?
C175 O5 K1 114.6(11) . . ?
C140 O6 K2 117.9(9) . . ?
C140 O6 C168 114.1(12) . . ?
C168 O6 K2 117.4(10) . . ?
C25 C46 C137 111.9(10) . . ?
C2 C50 C71 111.3(8) . . ?
C154 O7 K2 115.4(10) . . ?
C154 O7 C174 113.8(12) . . ?
C174 O7 K2 115.7(9) . . ?
C2 C55 C122 111.3(8) . . ?
C22 C57 C121 111.1(9) . . ?
K4 O8 K4 0.0 . 2_775 ?
C182 O8 K4 115.7(10) 2_775 2_775 ?
C182 O8 K4 115.7(10) 2_775 . ?
C182 O8 C0AA 110.5(11) 2_775 . ?
C0AA O8 K4 117.9(10) . 2_775 ?
C0AA O8 K4 117.9(10) . . ?
C35 C61 C126 112.9(9) . . ?
C179 C64 C4 111.7(10) . . ?
C10 C68 C118 109.9(8) . . ?
C143 O9 K1 117.7(9) . . ?
C143 O9 C180 114.1(13) . . ?
C180 O9 K1 117.1(10) . . ?
C4 C70 C117 113.3(9) . . ?
C85 C71 C50 109.4(8) . . ?
C112 C71 C50 107.1(8) . . ?
C112 C71 C85 108.7(9) . . ?
C171 O10 K3 120.1(14) . . ?
C171 O10 C184 109.8(13) . . ?
C184 O10 K3 114.0(12) . . ?
C149 C78 P8 115.4(5) . . ?
C149 C78 C155 120.0 . . ?
C155 C78 P8 124.5(5) . . ?
C160 C149 C78 120.0 . . ?
C167 C160 C149 120.0 . . ?
C160 C167 C176 120.0 . . ?
C167 C176 C155 120.0 . . ?
C176 C155 C78 120.0 . . ?
C119 C84 C22 111.5(9) . . ?
C71 C85 C122 110.9(8) . . ?
C90 C88 C89 109.0(8) . . ?
C88 C89 C36 107.1(8) . . ?
C115 C89 C36 108.4(8) . . ?
C115 C89 C88 111.1(9) . . ?
C88 C90 C21 109.9(8) . . ?
C138 C90 C21 109.1(8) . . ?
C138 C90 C88 111.4(9) . . ?
C148 C94 P7 125.3(5) . . ?
C148 C94 C156 120.0 . . ?
C156 C94 P7 114.6(5) . . ?
C177 C148 C94 120.0 . . ?
C170 C177 C148 120.0 . . ?
C177 C170 C161 120.0 . . ?
C170 C161 C156 120.0 . . ?
C161 C156 C94 120.0 . . ?
C133 C95 C99 109.4(9) . . ?
C144 C95 C99 107.9(9) . . ?
C144 C95 C133 107.5(10) . . ?
C112 C97 C32 108.3(8) . . ?
C142 C97 C32 110.9(8) . . ?
C142 C97 C112 112.2(9) . . ?
C25 C99 C95 111.8(9) . . ?
C145 C102 C35 111.3(9) . . ?
C22 C106 C153 111.7(9) . . ?
O1 C108 C131 115(2) 2_876 . ?
C25 C109 C164 111.3(9) . . ?
C117 C110 C158 107.7(10) . . ?
C71 C112 C97 110.2(8) . . ?
C89 C115 C118 109.8(9) . . ?
C35 C116 C159 110.1(9) . . ?
C110 C117 C70 107.8(9) . . ?
C110 C117 C162 110.9(10) . . ?
C162 C117 C70 107.0(10) . . ?
C115 C118 C68 108.1(8) . . ?
C138 C118 C68 108.2(8) . . ?
C138 C118 C115 110.6(9) . . ?
C130 C119 C84 110.1(10) . . ?
C130 C119 C157 110.2(11) . . ?
C157 C119 C84 109.7(10) . . ?
O3 C120 C154 108.8(14) . . ?
C130 C121 C57 109.6(10) . . ?
C151 C121 C57 108.2(9) . . ?
C151 C121 C130 109.2(10) . . ?
C85 C122 C55 108.0(8) . . ?
C142 C122 C55 108.4(8) . . ?
C142 C122 C85 111.8(9) . . ?
O2 C125 C127 109.9(13) . . ?
C135 C126 C61 109.7(10) . . ?
C136 C126 C61 106.8(10) . . ?
C136 C126 C135 108.7(10) . . ?
O3 C127 C125 113.4(16) 2_786 . ?
C4 C128 C158 109.7(10) . . ?
C119 C130 C121 109.8(10) . . ?
O4 C131 C108 107.8(17) . . ?
O5 C132 C134 111.4(18) . . ?
C95 C133 C164 109.5(10) . . ?
O4 C134 C132 110.5(17) . . ?
C145 C135 C126 111.0(10) . . ?
C126 C136 C159 111.6(11) . . ?
C181 O11 K3 120.1(10) . . ?
C181 O11 C199 93.0(5) . . ?
C199 O11 K3 120.3(10) . . ?
C144 C137 C46 107.7(10) . . ?
C185 C137 C46 110.1(10) . . ?
C185 C137 C144 109.7(11) . . ?
C90 C138 C118 110.8(9) . . ?
C7AA O12 K3 131.6(9) . . ?
C7AA O12 C4AA 112.7(11) . . ?
C4AA O12 K3 115.6(8) . . ?
O6 C140 C190 107.7(13) . . ?
C150 C141 P7 119.0(5) . . ?
C150 C141 C173 120.0 . . ?
C173 C141 P7 120.0(5) . . ?
C194 C150 C141 120.0 . . ?
C150 C194 C187 120.0 . . ?
C194 C187 C191 120.0 . . ?
C173 C191 C187 120.0 . . ?
C191 C173 C141 120.0 . . ?
C122 C142 C97 108.1(9) . . ?
O9 C143 C188 107.8(13) . . ?
C95 C144 C137 111.8(10) . . ?
C135 C145 C102 110.9(10) . . ?
C135 C145 C178 110.2(11) . . ?
C178 C145 C102 107.7(10) . . ?
O1 C147 C175 107.1(17) . . ?
C153 C151 C121 111.6(11) . . ?
C163 C152 P8 119.2(5) . . ?
C163 C152 C165 120.0 . . ?
C165 C152 P8 119.9(5) . . ?
C152 C163 C189 120.0 . . ?
C163 C189 C196 120.0 . . ?
C198 C196 C189 120.0 . . ?
C196 C198 C165 120.0 . . ?
C198 C165 C152 120.0 . . ?
C151 C153 C106 107.9(10) . . ?
C151 C153 C157 109.1(10) . . ?
C157 C153 C106 108.2(10) . . ?
O7 C154 C120 109.2(13) . . ?
C119 C157 C153 110.3(10) . . ?
C110 C158 C128 108.6(10) . . ?
C166 C158 C110 112.0(10) . . ?
C166 C158 C128 110.5(10) . . ?
C136 C159 C116 108.1(9) . . ?
C136 C159 C178 111.0(10) . . ?
C178 C159 C116 108.8(9) . . ?
C179 C162 C117 111.1(10) . . ?
C200 O14 K3 114.6(12) . . ?
C200 O14 C192 119.4(12) . 2_785 ?
C192 O14 K3 106.9(10) 2_785 . ?
C133 C164 C109 107.2(10) . . ?
C185 C164 C109 109.5(10) . . ?
C185 C164 C133 113.4(10) . . ?
K4 O15 K4 0.0 2_775 . ?
C203 O15 K4 129.3(8) . . ?
C203 O15 K4 129.3(8) . 2_775 ?
C205 O15 K4 111.3(8) . 2_775 ?
C205 O15 K4 111.3(8) . . ?
C205 O15 C203 114.2(11) . . ?
C1X O15 K4 110.4(12) . . ?
C1X O15 C1Y 95(2) . . ?
C1Y O15 K4 121.3(13) . . ?
C158 C166 C179 111.2(10) . . ?
O6 C168 C204 105.2(13) . . ?
O2 C169 C174 110.2(13) . . ?
O10 C171 C192 110.4(17) . . ?
O7 C174 C169 109.4(13) . . ?
O5 C175 C147 110.2(17) . . ?
C145 C178 C159 109.1(10) . . ?
C64 C179 C162 108.8(10) . . ?
C166 C179 C64 109.3(10) . . ?
C166 C179 C162 107.6(11) . . ?
O9 C180 C197 104.2(12) . . ?
O11 C181 C184 95.9(12) . . ?
K4 C182 K4 0.0 . 2_775 ?
O8 C182 K4 44.4(8) 2_775 2_775 ?
O8 C182 K4 44.4(8) 2_775 . ?
O8 C182 C186 111.2(14) 2_775 . ?
C186 C182 K4 79.9(9) . 2_775 ?
C186 C182 K4 79.9(9) . . ?
C205 C183 C207 106.3(13) . . ?
O10 C184 C181 109.8(15) . . ?
C164 C185 C137 109.0(10) . . ?
O1AA C186 C182 105.8(11) . . ?
C197 C188 C143 98.2(12) . . ?
C204 C190 C140 97.8(12) . . ?
C188 C197 C180 107.7(12) . . ?
C1S C197 C1U 107.8(8) . . ?
O11 C199 C200 96.4(12) . . ?
O14 C200 C199 110.8(15) . . ?
O15 C203 C207 104.9(12) . . ?
C168 C204 C190 107.5(12) . . ?
C0BA C204 C9AA 107.5(12) . . ?
K4 C205 K4 0.0 2_775 . ?
O15 C205 K4 46.3(6) . 2_775 ?
O15 C205 K4 46.3(6) . . ?
O15 C205 C183 105.2(12) . . ?
C183 C205 K4 148.6(10) . . ?
C183 C205 K4 148.6(10) . 2_775 ?
C203 C207 C183 104.4(13) . . ?
O14 C192 C171 116.4(16) 2_785 . ?
K4 O0AA K4 0.0 2_775 . ?
C1AA O0AA K4 118.2(11) . 2_775 ?
C1AA O0AA K4 118.2(11) . . ?
C1AA O0AA C2AA 117.6(12) . . ?
C2AA O0AA K4 112.0(10) . 2_775 ?
C2AA O0AA K4 112.0(10) . . ?
O8 C0AA C1AA 109.0(14) . . ?
O0AA C1AA C0AA 110.3(15) . . ?
O0AA C2AA C3AA 109.5(13) . . ?
K4 C3AA K4 0.0 2_775 . ?
C2AA C3AA K4 78.3(9) . 2_775 ?
C2AA C3AA K4 78.3(9) . . ?
O1AA C3AA K4 44.9(7) . 2_775 ?
O1AA C3AA K4 44.9(7) . . ?
O1AA C3AA C2AA 100.6(11) . . ?
K4 O1AA K4 0.0 2_775 . ?
C186 O1AA K4 116.4(9) . 2_775 ?
C186 O1AA K4 116.4(9) . . ?
C186 O1AA C3AA 105.76(13) . . ?
C3AA O1AA K4 113.1(9) . . ?
C3AA O1AA K4 113.1(9) . 2_775 ?
C7AA C6AA C5AA 103.7(13) . . ?
C6AA C7AA O12 111.1(13) . . ?
C6AA C5AA C4AA 108.6(12) . . ?
O12 C4AA C5AA 100.9(10) . . ?
C1B O2A K2 113.8(12) . . ?
C1E O2A K2 117.5(13) . . ?
C1E O2A C1B 112.4(15) . . ?
C1A O3A K2 110.4(13) . . ?
C1C O3A K2 113.3(13) 2_786 . ?
C1D O7A K2 114.5(13) . . ?
C1D O7A C1F 114.3(16) . . ?
C1F O7A K2 117.7(13) . . ?
O3A C1A K2 48.0(10) . . ?
O3A C1A C1D 112.2(18) . . ?
C1D C1A K2 78.9(12) . . ?
O2A C1B C1C 111.1(18) . . ?
O3A C1C C1B 109(2) 2_786 . ?
O7A C1D K2 44.6(9) . . ?
O7A C1D C1A 111.4(18) . . ?
C1A C1D K2 76.4(12) . . ?
O2A C1E C1F 106.9(17) . . ?
O7A C1F C1E 108.9(17) . . ?
C0BA O6' K2 121.3(11) . . ?
C8AA O6' K2 121.9(14) . . ?
C8AA O6' C0BA 114.9(17) . . ?
C204 C0BA K2 132.5(12) . . ?
O6' C0BA K2 39.0(8) . . ?
O6' C0BA C204 95.0(12) . . ?
C8AA C9AA C204 95.5(14) . . ?
O6' C8AA K2 39.6(10) . . ?
O6' C8AA C9AA 109.9(17) . . ?
C9AA C8AA K2 148.8(13) . . ?
C1G O10A K3 83(3) . . ?
C1G O10A C1I 126(3) . . ?
C1I O10A K3 107.1(19) . . ?
C1H O11A K3 101.7(15) . . ?
C1H O11A C1J 94(2) . . ?
C1J O11A K3 116(2) . . ?
C1K O14A K3 124(2) . . ?
C1L O14A K3 105(2) 2_785 . ?
C1L O14A C1K 126(3) 2_785 . ?
O10A C1G K3 72(3) . . ?
O10A C1G C1L 144(4) . . ?
C1L C1G K3 91(3) . . ?
O11A C1H K3 53.8(12) . . ?
O11A C1H C1I 89(3) . . ?
C1I C1H K3 81.7(17) . . ?
O10A C1I K3 49.5(14) . . ?
O10A C1I C1H 91.9(10) . . ?
C1H C1I K3 73.0(17) . . ?
O11A C1J C1K 94(3) . . ?
O14A C1K C1J 96(3) . . ?
O14A C1L K3 54.0(17) 2_785 . ?
O14A C1L C1G 115(4) 2_785 . ?
C1G C1L K3 61(3) . . ?
C1M O1A K1 111.0(10) 2_876 . ?
C1Q O1A K1 115.9(10) . . ?
C1N O4A K1 112.3(10) . . ?
C1N O4A C1P 111.3(13) . . ?
C1P O4A K1 110.1(10) . . ?
C1O O5A K1 115.8(10) . . ?
C1O O5A C1R 111.4(13) . . ?
C1R O5A K1 115.4(10) . . ?
O1A C1M K1 46.9(7) 2_876 . ?
O1A C1M C1N 108.6(14) 2_876 . ?
C1N C1M K1 76.9(9) . . ?
O4A C1N K1 46.4(7) . . ?
O4A C1N C1M 111.5(14) . . ?
C1M C1N K1 79.1(9) . . ?
O5A C1O K1 44.1(8) . . ?
O5A C1O C1P 108.0(14) . . ?
C1P C1O K1 75.2(9) . . ?
O4A C1P K1 47.4(7) . . ?
O4A C1P C1O 109.3(14) . . ?
C1O C1P K1 81.3(10) . . ?
O1A C1Q C1R 110.9(14) . . ?
O5A C1R C1Q 107.8(14) . . ?
C1S O9' K1 120.8(10) . . ?
C1S O9' C1T 114.6(15) . . ?
C1T O9' K1 122.0(12) . . ?
O9' C1S C197 95.2(11) . . ?
O9' C1T C1U 107.9(14) . . ?
C1T C1U C197 95.8(12) . . ?
K4 O8A K4 0.0 2_775 . ?
C1V O8A K4 112(3) 2_775 . ?
C1V O8A C0AB 124(3) 2_775 . ?
C0AB O8A K4 124(3) . . ?
O8A C1V K4 47(2) 2_775 . ?
O8A C1V C1W 107(3) 2_775 . ?
C1W C1V K4 83(3) . . ?
O1AB C1W C1V 105(4) . . ?
K4 O0AB K4 0.0 2_775 . ?
C1AB O0AB K4 147(2) . . ?
C1AB O0AB C2AB 108(3) . . ?
C2AB O0AB K4 102(2) . . ?
O8A C0AB C1AB 105.2(17) . . ?
O0AB C1AB C0AB 96(3) . . ?
K4 C2AB K4 0.0 2_775 . ?
O0AB C2AB K4 53.2(18) . . ?
O0AB C2AB C3AB 102.2(14) . . ?
C3AB C2AB K4 69(2) . . ?
K4 C3AB K4 0.0 2_775 . ?
C2AB C3AB K4 83(2) . . ?
O1AB C3AB K4 62.5(18) . . ?
O1AB C3AB C2AB 141(5) . . ?
K4 O1AB K4 0.0 2_775 . ?
C1W O1AB K4 117(2) . . ?
C1W O1AB C3AB 149(3) . . ?
C3AB O1AB K4 90(2) . . ?
K4 C1X K4 0.0 2_775 . ?
O15 C1X K4 47.1(9) . 2_775 ?
O15 C1X K4 47.1(9) . . ?
O15 C1X C2A 91(2) . . ?
C2A C1X K4 135(2) . . ?
O15 C1Y C1Z 103(2) . . ?
C1Y C1Z C2A 99(2) . . ?
C1X C2A C1Z 96.3(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_mo_202011013c_0m_a_sq 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         62 Note
RESPONSE: These low angle reflections are probably missing due to the
 beam stop.
;
_vrf_PLAT973_mo_202011013c_0m_a_sq 
;
PROBLEM: Check Calcd Positive Resid. Density on       Yb2       2.04 eA-3
                 Check Calcd Positive Resid. Density on       Yb1       1.82 eA-3
                 Check Calcd Positive Resid. Density on        K4       1.81 eA-3
                 Check Calcd Positive Resid. Density on        K3       1.77 eA-3
RESPONSE: Yb and K are heavy atoms and this alert is often found for
 molecules of this type.
;
# end Validation Reply Form
