# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2006617'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-05
_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 Sc'
_chemical_formula_sum            'C66 H75 N3 P3 Sc'
_chemical_formula_weight         1048.16
_chemical_absolute_configuration ?
_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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   23.373(5)
_cell_length_b                   13.307(3)
_cell_length_c                   20.286(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.19(3)
_cell_angle_gamma                90
_cell_volume                     6273(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9467
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            129791
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.678
_diffrn_reflns_theta_min         3.043
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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     0.71076
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                13567
_reflns_number_total             14395
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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         0.863
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(4)
_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     647
_refine_ls_number_reflns         14395
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0990P)²+13.2031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1728
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.92(4)
 0.08(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C4-C1
 1.54 with sigma of 0.001
4. Rigid bond restraints
 C1, C2, C1, C4, C1, C7, C3, C6, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, C2, C1, C4, C1, C7, C18, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C4, C5, C7, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C1 \\sim C4 \\sim C1 \\sim C7 \\sim C3 \\sim C6 \\sim C18
\\sim C19: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C41) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C25(H25), C27(H27), C30(H30), C47(H47), C49(H49),
 C52(H52)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,
 H10B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
 C31(H31A,H31B), C32(H32A,H32B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B),
  C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C22(H22),
 C21(H21), C20(H20), C19(H19), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
6.d Fitted hexagon refined as free rotating group:
 C18(C17,C22,C21,C20,C19)
;
_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
Sc1 Sc 0.49063(3) 0.26413(5) 0.46457(4) 0.02299(17) Uani 1 1 d . . . . .
P1 P 0.57723(5) 0.14131(9) 0.49415(6) 0.0292(2) Uani 1 1 d . . . . .
P2 P 0.40640(5) 0.17238(9) 0.51490(6) 0.0309(2) Uani 1 1 d . . . . .
P3 P 0.51694(5) 0.42479(8) 0.53559(6) 0.0303(2) Uani 1 1 d . . . . .
N1 N 0.56394(15) 0.2067(3) 0.4250(2) 0.0299(8) Uani 1 1 d . . . . .
N2 N 0.41327(15) 0.1873(3) 0.4355(2) 0.0300(8) Uani 1 1 d . . . . .
N3 N 0.48078(16) 0.4218(3) 0.4613(2) 0.0289(8) Uani 1 1 d . . . . .
C1 C 0.6007(3) 0.2342(5) 0.3743(3) 0.0507(10) Uani 1 1 d D U . . .
C2 C 0.5666(4) 0.3093(7) 0.3261(4) 0.0663(14) Uani 1 1 d . U . . .
H2A H 0.555218 0.366742 0.350984 0.080 Uiso 1 1 calc R . . . .
H2B H 0.531924 0.276816 0.305829 0.080 Uiso 1 1 calc R . . . .
C3 C 0.6031(4) 0.3465(7) 0.2701(5) 0.077(2) Uani 1 1 d . U . . .
H3 H 0.580801 0.394261 0.240875 0.092 Uiso 1 1 calc R . . . .
C4 C 0.6201(4) 0.1430(6) 0.3358(4) 0.0813(15) Uani 1 1 d D U . . .
H4A H 0.586863 0.103967 0.318329 0.098 Uiso 1 1 calc R . . . .
H4B H 0.644966 0.100340 0.365208 0.098 Uiso 1 1 calc R . . . .
C5 C 0.6546(5) 0.1824(10) 0.2754(6) 0.101(2) Uani 1 1 d . U . . .
H5 H 0.666479 0.126419 0.248690 0.121 Uiso 1 1 calc R . . . .
C6 C 0.6142(6) 0.2547(10) 0.2338(6) 0.106(3) Uani 1 1 d . U . . .
H6A H 0.631264 0.272447 0.193835 0.127 Uiso 1 1 calc R . . . .
H6B H 0.577975 0.220963 0.220544 0.127 Uiso 1 1 calc R . . . .
C7 C 0.6532(4) 0.2947(7) 0.4029(4) 0.0692(13) Uani 1 1 d . U . . .
H7A H 0.676440 0.254580 0.435603 0.083 Uiso 1 1 calc R . . . .
H7B H 0.640796 0.354440 0.424804 0.083 Uiso 1 1 calc R . . . .
C8 C 0.6903(4) 0.3259(8) 0.3457(5) 0.0794(19) Uani 1 1 d . U . . .
H8 H 0.724770 0.362146 0.364528 0.095 Uiso 1 1 calc R . . . .
C9 C 0.6542(5) 0.3926(8) 0.3002(5) 0.088(3) Uani 1 1 d . U . . .
H9A H 0.643819 0.451295 0.324677 0.106 Uiso 1 1 calc R . . . .
H9B H 0.676762 0.415439 0.265663 0.106 Uiso 1 1 calc R . . . .
C10 C 0.7069(6) 0.2368(11) 0.3121(7) 0.112(4) Uani 1 1 d . U . . .
H10A H 0.726822 0.191370 0.344161 0.135 Uiso 1 1 calc R . . . .
H10B H 0.733375 0.255249 0.280425 0.135 Uiso 1 1 calc R . . . .
C11 C 0.6479(2) 0.1639(4) 0.5393(2) 0.0351(10) Uani 1 1 d . . . . .
C12 C 0.6522(3) 0.2422(5) 0.5855(3) 0.0513(14) Uani 1 1 d . . . . .
H12 H 0.620189 0.280800 0.592139 0.062 Uiso 1 1 calc R . . . .
C13 C 0.7055(4) 0.2617(7) 0.6215(4) 0.070(2) Uani 1 1 d . . . . .
H13 H 0.709028 0.314993 0.651288 0.084 Uiso 1 1 calc R . . . .
C14 C 0.7523(3) 0.2037(6) 0.6134(4) 0.0646(19) Uani 1 1 d . . . . .
H14 H 0.787083 0.216509 0.638768 0.077 Uiso 1 1 calc R . . . .
C15 C 0.7485(3) 0.1281(5) 0.5692(4) 0.0585(16) Uani 1 1 d . . . . .
H15 H 0.780872 0.089455 0.563936 0.070 Uiso 1 1 calc R . . . .
C16 C 0.6963(2) 0.1069(5) 0.5310(3) 0.0489(14) Uani 1 1 d . . . . .
H16 H 0.694150 0.054899 0.500167 0.059 Uiso 1 1 calc R . . . .
C18 C 0.5635(2) -0.0423(4) 0.4240(2) 0.0681(16) Uani 1 1 d . U . . .
H18 H 0.552619 -0.004408 0.386149 0.082 Uiso 1 1 calc R . . . .
C17 C 0.58132(19) 0.0054(3) 0.4836(2) 0.0474(14) Uani 1 1 d G . . . .
C22 C 0.5976(2) -0.0513(4) 0.5401(2) 0.0675(18) Uani 1 1 d G U . . .
H22 H 0.609493 -0.019362 0.580023 0.081 Uiso 1 1 calc R . . . .
C21 C 0.5960(3) -0.1556(4) 0.5369(3) 0.092(3) Uani 1 1 d G U . . .
H21 H 0.606861 -0.193482 0.574750 0.110 Uiso 1 1 calc R . . . .
C20 C 0.5782(3) -0.2033(3) 0.4773(3) 0.106(3) Uani 1 1 d G U . . .
H20 H 0.577109 -0.273067 0.475177 0.127 Uiso 1 1 calc R . . . .
C19 C 0.5619(3) -0.1466(4) 0.4208(3) 0.0799(18) Uani 1 1 d G U . . .
H19 H 0.549988 -0.178531 0.380876 0.096 Uiso 1 1 calc R . . . .
C23 C 0.3881(2) 0.1333(3) 0.3760(2) 0.0313(9) Uani 1 1 d . . . . .
C24 C 0.3968(3) 0.1975(5) 0.3156(3) 0.0534(15) Uani 1 1 d . . . . .
H24A H 0.437461 0.211901 0.315241 0.064 Uiso 1 1 calc R . . . .
H24B H 0.376699 0.260834 0.318372 0.064 Uiso 1 1 calc R . . . .
C25 C 0.3743(4) 0.1434(5) 0.2511(3) 0.0595(17) Uani 1 1 d . . . . .
H25 H 0.379745 0.186364 0.213050 0.071 Uiso 1 1 calc R . . . .
C26 C 0.3237(3) 0.1118(7) 0.3750(4) 0.0622(18) Uani 1 1 d . . . . .
H26A H 0.302696 0.174425 0.376568 0.075 Uiso 1 1 calc R . . . .
H26B H 0.316843 0.072062 0.413483 0.075 Uiso 1 1 calc R . . . .
C27 C 0.3025(3) 0.0533(8) 0.3103(4) 0.076(3) Uani 1 1 d . . . . .
H27 H 0.261337 0.038790 0.309941 0.092 Uiso 1 1 calc R . . . .
C28 C 0.3116(4) 0.1201(7) 0.2514(4) 0.082(3) Uani 1 1 d . . . . .
H28A H 0.297425 0.086206 0.210500 0.099 Uiso 1 1 calc R . . . .
H28B H 0.290115 0.182096 0.253990 0.099 Uiso 1 1 calc R . . . .
C29 C 0.4192(3) 0.0339(5) 0.3702(4) 0.0598(18) Uani 1 1 d . . . . .
H29A H 0.413075 -0.008690 0.407599 0.072 Uiso 1 1 calc R . . . .
H29B H 0.460203 0.045857 0.371001 0.072 Uiso 1 1 calc R . . . .
C30 C 0.3966(4) -0.0196(5) 0.3049(4) 0.075(2) Uani 1 1 d . . . . .
H30 H 0.417403 -0.083057 0.301798 0.090 Uiso 1 1 calc R . . . .
C31 C 0.4071(4) 0.0469(7) 0.2461(4) 0.077(2) Uani 1 1 d . . . . .
H31A H 0.447865 0.060998 0.246764 0.092 Uiso 1 1 calc R . . . .
H31B H 0.394182 0.012906 0.204918 0.092 Uiso 1 1 calc R . . . .
C32 C 0.3339(5) -0.0413(6) 0.3054(4) 0.087(3) Uani 1 1 d . . . . .
H32A H 0.319503 -0.076248 0.264990 0.105 Uiso 1 1 calc R . . . .
H32B H 0.328090 -0.084250 0.342737 0.105 Uiso 1 1 calc R . . . .
C33 C 0.3988(2) 0.0407(4) 0.5378(3) 0.0353(10) Uani 1 1 d . . . . .
C34 C 0.4472(3) -0.0168(5) 0.5542(3) 0.0488(13) Uani 1 1 d . . . . .
H34 H 0.483273 0.013503 0.557390 0.059 Uiso 1 1 calc R . . . .
C35 C 0.4432(3) -0.1189(5) 0.5659(4) 0.0601(17) Uani 1 1 d . . . . .
H35 H 0.476441 -0.156927 0.575476 0.072 Uiso 1 1 calc R . . . .
C36 C 0.3912(4) -0.1633(5) 0.5634(4) 0.0645(19) Uani 1 1 d . . . . .
H36 H 0.388925 -0.232024 0.570965 0.077 Uiso 1 1 calc R . . . .
C37 C 0.3415(3) -0.1085(5) 0.5498(4) 0.0591(17) Uani 1 1 d . . . . .
H37 H 0.305802 -0.139356 0.549493 0.071 Uiso 1 1 calc R . . . .
C38 C 0.3453(3) -0.0052(5) 0.5365(3) 0.0481(13) Uani 1 1 d . . . . .
H38 H 0.311941 0.032475 0.526863 0.058 Uiso 1 1 calc R . . . .
C39 C 0.3409(2) 0.2260(4) 0.5425(3) 0.0407(11) Uani 1 1 d . . . . .
C40 C 0.3034(3) 0.2876(5) 0.5026(3) 0.0506(13) Uani 1 1 d . U . . .
H40 H 0.308830 0.296418 0.458228 0.061 Uiso 1 1 calc R . . . .
C41 C 0.2582(4) 0.3359(7) 0.5283(4) 0.0686(19) Uani 1 1 d . U . . .
H41 H 0.232212 0.373964 0.500687 0.082 Uiso 1 1 calc R . . . .
C42 C 0.2516(4) 0.3273(7) 0.5958(4) 0.0692(19) Uani 1 1 d . U . . .
H42 H 0.221838 0.360490 0.613721 0.083 Uiso 1 1 calc R . . . .
C43 C 0.2901(4) 0.2686(6) 0.6353(4) 0.0680(19) Uani 1 1 d . U . . .
H43 H 0.286379 0.263234 0.680327 0.082 Uiso 1 1 calc R . . . .
C44 C 0.3334(3) 0.2184(5) 0.6097(3) 0.0555(15) Uani 1 1 d . U . . .
H44 H 0.358357 0.178603 0.637405 0.067 Uiso 1 1 calc R . . . .
C45 C 0.4459(2) 0.5013(3) 0.4246(2) 0.0313(9) Uani 1 1 d . . . . .
C46 C 0.3818(2) 0.4773(4) 0.4273(3) 0.0408(11) Uani 1 1 d . . . . .
H46A H 0.373266 0.410746 0.409316 0.049 Uiso 1 1 calc R . . . .
H46B H 0.373144 0.477771 0.473055 0.049 Uiso 1 1 calc R . . . .
C47 C 0.3443(3) 0.5552(5) 0.3873(3) 0.0538(15) Uani 1 1 d . . . . .
H47 H 0.303709 0.539095 0.389880 0.065 Uiso 1 1 calc R . . . .
C48 C 0.4579(2) 0.4988(4) 0.3521(3) 0.0400(11) Uani 1 1 d . . . . .
H48A H 0.450194 0.432022 0.334184 0.048 Uiso 1 1 calc R . . . .
H48B H 0.498166 0.514008 0.349237 0.048 Uiso 1 1 calc R . . . .
C49 C 0.4197(3) 0.5763(5) 0.3110(3) 0.0512(14) Uani 1 1 d . . . . .
H49 H 0.428252 0.574276 0.264817 0.061 Uiso 1 1 calc R . . . .
C50 C 0.3569(3) 0.5492(6) 0.3143(3) 0.0583(16) Uani 1 1 d . . . . .
H50A H 0.349421 0.481757 0.297324 0.070 Uiso 1 1 calc R . . . .
H50B H 0.332255 0.595519 0.287441 0.070 Uiso 1 1 calc R . . . .
C51 C 0.4576(3) 0.6078(4) 0.4514(3) 0.0410(12) Uani 1 1 d . . . . .
H51A H 0.497924 0.624219 0.449986 0.049 Uiso 1 1 calc R . . . .
H51B H 0.449472 0.611070 0.497261 0.049 Uiso 1 1 calc R . . . .
C52 C 0.4199(3) 0.6843(4) 0.4099(3) 0.0532(15) Uani 1 1 d . . . . .
H52 H 0.428218 0.751926 0.427613 0.064 Uiso 1 1 calc R . . . .
C53 C 0.3564(3) 0.6594(5) 0.4148(4) 0.0630(19) Uani 1 1 d . . . . .
H53A H 0.348388 0.662197 0.460693 0.076 Uiso 1 1 calc R . . . .
H53B H 0.331934 0.707945 0.389677 0.076 Uiso 1 1 calc R . . . .
C54 C 0.4326(4) 0.6808(5) 0.3391(3) 0.0581(17) Uani 1 1 d . . . . .
H54A H 0.472743 0.697111 0.336498 0.070 Uiso 1 1 calc R . . . .
H54B H 0.409170 0.730012 0.313324 0.070 Uiso 1 1 calc R . . . .
C55 C 0.4772(2) 0.4916(3) 0.5941(2) 0.0324(9) Uani 1 1 d . . . . .
C56 C 0.4238(2) 0.4510(4) 0.6054(3) 0.0385(10) Uani 1 1 d . . . . .
H56 H 0.412060 0.389918 0.586224 0.046 Uiso 1 1 calc R . . . .
C57 C 0.3882(3) 0.5010(5) 0.6449(3) 0.0480(13) Uani 1 1 d . . . . .
H57 H 0.352778 0.473486 0.651886 0.058 Uiso 1 1 calc R . . . .
C58 C 0.4052(3) 0.5918(5) 0.6738(3) 0.0501(14) Uani 1 1 d . . . . .
H58 H 0.380828 0.626070 0.699430 0.060 Uiso 1 1 calc R . . . .
C59 C 0.4566(3) 0.6303(4) 0.6650(3) 0.0488(13) Uani 1 1 d . . . . .
H59 H 0.468347 0.689924 0.686327 0.059 Uiso 1 1 calc R . . . .
C60 C 0.4932(3) 0.5832(4) 0.6247(3) 0.0431(12) Uani 1 1 d . . . . .
H60 H 0.528170 0.612711 0.618034 0.052 Uiso 1 1 calc R . . . .
C61 C 0.5838(2) 0.4937(4) 0.5380(3) 0.0420(12) Uani 1 1 d . . . . .
C62 C 0.6202(3) 0.5030(6) 0.5975(4) 0.0616(18) Uani 1 1 d . . . . .
H62 H 0.608439 0.478583 0.636800 0.074 Uiso 1 1 calc R . . . .
C63 C 0.6735(3) 0.5482(7) 0.5978(6) 0.082(3) Uani 1 1 d . U . . .
H63 H 0.697074 0.554674 0.637488 0.098 Uiso 1 1 calc R . . . .
C64 C 0.6919(3) 0.5832(6) 0.5410(6) 0.078(2) Uani 1 1 d . U . . .
H64 H 0.727614 0.614208 0.542272 0.093 Uiso 1 1 calc R . . . .
C65 C 0.6580(4) 0.5733(6) 0.4814(6) 0.077(2) Uani 1 1 d . U . . .
H65 H 0.670782 0.597658 0.442553 0.093 Uiso 1 1 calc R . . . .
C66 C 0.6044(3) 0.5266(4) 0.4797(4) 0.0523(15) Uani 1 1 d . . . . .
H66 H 0.582201 0.517227 0.439232 0.063 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
Sc1 P1 2.6204(14) . ?
Sc1 P2 2.6157(15) . ?
Sc1 P3 2.6142(14) . ?
Sc1 N1 2.112(4) . ?
Sc1 N2 2.105(4) . ?
Sc1 N3 2.112(4) . ?
P1 N1 1.652(4) . ?
P1 C11 1.826(5) . ?
P1 C17 1.825(4) . ?
P2 N2 1.647(4) . ?
P2 C33 1.826(5) . ?
P2 C39 1.830(5) . ?
P3 N3 1.647(4) . ?
P3 C55 1.816(5) . ?
P3 C61 1.807(5) . ?
N1 C1 1.456(7) . ?
N2 C23 1.473(6) . ?
N3 C45 1.485(6) . ?
C1 C2 1.556(10) . ?
C1 C4 1.5383(15) . ?
C1 C7 1.529(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.571(12) . ?
C3 H3 0.9800 . ?
C3 C6 1.465(16) . ?
C3 C9 1.421(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.624(15) . ?
C5 H5 0.9800 . ?
C5 C6 1.536(17) . ?
C5 C10 1.542(17) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.577(12) . ?
C8 H8 0.9800 . ?
C8 C9 1.478(14) . ?
C8 C10 1.442(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.397(8) . ?
C11 C16 1.388(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.345(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(9) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C18 C19 1.3900 . ?
C17 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C23 C24 1.525(7) . ?
C23 C26 1.530(7) . ?
C23 C29 1.520(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.537(9) . ?
C25 H25 0.9800 . ?
C25 C28 1.498(12) . ?
C25 C31 1.504(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.560(10) . ?
C27 H27 0.9800 . ?
C27 C28 1.524(13) . ?
C27 C32 1.467(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.545(9) . ?
C30 H30 0.9800 . ?
C30 C31 1.526(13) . ?
C30 C32 1.495(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.376(8) . ?
C33 C38 1.390(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.347(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.374(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.405(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.394(9) . ?
C39 C44 1.397(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.399(12) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.361(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.539(7) . ?
C45 C48 1.527(7) . ?
C45 C51 1.533(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.532(8) . ?
C47 H47 0.9800 . ?
C47 C50 1.544(10) . ?
C47 C53 1.509(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.548(8) . ?
C49 H49 0.9800 . ?
C49 C50 1.520(10) . ?
C49 C54 1.520(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.537(8) . ?
C52 H52 0.9800 . ?
C52 C53 1.536(11) . ?
C52 C54 1.498(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.402(7) . ?
C55 C60 1.401(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.385(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.383(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.337(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.394(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.406(9) . ?
C61 C66 1.395(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.383(11) . ?
C63 H63 0.9300 . ?
C63 C64 1.354(15) . ?
C64 H64 0.9300 . ?
C64 C65 1.379(14) . ?
C65 H65 0.9300 . ?
C65 C66 1.396(10) . ?
C66 H66 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
P2 Sc1 P1 102.40(5) . . ?
P3 Sc1 P1 104.70(5) . . ?
P3 Sc1 P2 107.99(5) . . ?
N1 Sc1 P1 39.02(11) . . ?
N1 Sc1 P2 130.94(11) . . ?
N1 Sc1 P3 110.66(11) . . ?
N2 Sc1 P1 112.33(11) . . ?
N2 Sc1 P2 38.99(12) . . ?
N2 Sc1 P3 134.07(11) . . ?
N2 Sc1 N1 115.18(15) . . ?
N2 Sc1 N3 112.74(15) . . ?
N3 Sc1 P1 134.91(11) . . ?
N3 Sc1 P2 113.09(12) . . ?
N3 Sc1 P3 39.01(11) . . ?
N3 Sc1 N1 115.95(16) . . ?
N1 P1 Sc1 53.61(14) . . ?
N1 P1 C11 114.6(2) . . ?
N1 P1 C17 115.5(2) . . ?
C11 P1 Sc1 130.32(17) . . ?
C17 P1 Sc1 129.80(15) . . ?
C17 P1 C11 99.6(2) . . ?
N2 P2 Sc1 53.52(13) . . ?
N2 P2 C33 112.7(2) . . ?
N2 P2 C39 115.2(2) . . ?
C33 P2 Sc1 130.15(17) . . ?
C33 P2 C39 100.9(2) . . ?
C39 P2 Sc1 128.82(17) . . ?
N3 P3 Sc1 53.78(12) . . ?
N3 P3 C55 111.2(2) . . ?
N3 P3 C61 113.2(3) . . ?
C55 P3 Sc1 130.82(16) . . ?
C61 P3 Sc1 125.52(18) . . ?
C61 P3 C55 103.6(2) . . ?
P1 N1 Sc1 87.36(18) . . ?
C1 N1 Sc1 137.9(3) . . ?
C1 N1 P1 131.4(4) . . ?
P2 N2 Sc1 87.48(18) . . ?
C23 N2 Sc1 136.2(3) . . ?
C23 N2 P2 132.1(3) . . ?
P3 N3 Sc1 87.21(17) . . ?
C45 N3 Sc1 140.8(3) . . ?
C45 N3 P3 129.9(3) . . ?
N1 C1 C2 107.8(5) . . ?
N1 C1 C4 112.9(6) . . ?
N1 C1 C7 112.0(5) . . ?
C4 C1 C2 110.2(6) . . ?
C7 C1 C2 103.7(6) . . ?
C7 C1 C4 109.8(6) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 112.1(7) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3 110.3 . . ?
C6 C3 C2 103.9(9) . . ?
C6 C3 H3 110.3 . . ?
C9 C3 C2 108.8(8) . . ?
C9 C3 H3 110.3 . . ?
C9 C3 C6 113.0(10) . . ?
C1 C4 H4A 109.9 . . ?
C1 C4 H4B 109.9 . . ?
C1 C4 C5 109.0(8) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C4 C5 H5 111.5 . . ?
C6 C5 C4 107.0(10) . . ?
C6 C5 H5 111.5 . . ?
C6 C5 C10 112.3(11) . . ?
C10 C5 C4 102.7(9) . . ?
C10 C5 H5 111.5 . . ?
C3 C6 C5 112.1(10) . . ?
C3 C6 H6A 109.2 . . ?
C3 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C1 C7 H7A 109.7 . . ?
C1 C7 H7B 109.7 . . ?
C1 C7 C8 110.0(7) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C7 C8 H8 109.7 . . ?
C9 C8 C7 107.2(8) . . ?
C9 C8 H8 109.7 . . ?
C10 C8 C7 109.2(9) . . ?
C10 C8 H8 109.7 . . ?
C10 C8 C9 111.3(10) . . ?
C3 C9 C8 113.9(9) . . ?
C3 C9 H9A 108.8 . . ?
C3 C9 H9B 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C5 C10 H10A 109.2 . . ?
C5 C10 H10B 109.2 . . ?
C8 C10 C5 112.0(11) . . ?
C8 C10 H10A 109.2 . . ?
C8 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 P1 117.1(4) . . ?
C16 C11 P1 123.6(4) . . ?
C16 C11 C12 119.2(5) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(6) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(7) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.7(6) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C17 P1 122.7(3) . . ?
C22 C17 P1 117.0(3) . . ?
C22 C17 C18 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
N2 C23 C24 108.0(4) . . ?
N2 C23 C26 114.0(5) . . ?
N2 C23 C29 109.6(4) . . ?
C24 C23 C26 108.1(5) . . ?
C29 C23 C24 108.6(5) . . ?
C29 C23 C26 108.3(5) . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 111.0(5) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25 109.6 . . ?
C28 C25 C24 109.8(6) . . ?
C28 C25 H25 109.6 . . ?
C28 C25 C31 109.3(7) . . ?
C31 C25 C24 109.0(6) . . ?
C31 C25 H25 109.6 . . ?
C23 C26 H26A 109.9 . . ?
C23 C26 H26B 109.9 . . ?
C23 C26 C27 109.1(6) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C26 C27 H27 109.2 . . ?
C28 C27 C26 108.1(7) . . ?
C28 C27 H27 109.2 . . ?
C32 C27 C26 111.7(7) . . ?
C32 C27 H27 109.2 . . ?
C32 C27 C28 109.5(8) . . ?
C25 C28 C27 110.1(6) . . ?
C25 C28 H28A 109.6 . . ?
C25 C28 H28B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C23 C29 H29A 109.6 . . ?
C23 C29 H29B 109.6 . . ?
C23 C29 C30 110.2(5) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30 109.1 . . ?
C31 C30 C29 109.5(6) . . ?
C31 C30 H30 109.1 . . ?
C32 C30 C29 109.2(7) . . ?
C32 C30 H30 109.1 . . ?
C32 C30 C31 110.9(7) . . ?
C25 C31 C30 108.5(7) . . ?
C25 C31 H31A 110.0 . . ?
C25 C31 H31B 110.0 . . ?
C30 C31 H31A 110.0 . . ?
C30 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C27 C32 C30 109.4(6) . . ?
C27 C32 H32A 109.8 . . ?
C27 C32 H32B 109.8 . . ?
C30 C32 H32A 109.8 . . ?
C30 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 P2 119.7(4) . . ?
C34 C33 C38 118.3(5) . . ?
C38 C33 P2 121.9(4) . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(6) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.0(6) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.2(6) . . ?
C38 C37 H37 120.4 . . ?
C33 C38 C37 120.1(6) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 P2 123.1(5) . . ?
C40 C39 C44 118.2(5) . . ?
C44 C39 P2 117.9(5) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(7) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(8) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.7(8) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.5(8) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.9(7) . . ?
C43 C44 H44 119.6 . . ?
N3 C45 C46 108.6(4) . . ?
N3 C45 C48 108.6(4) . . ?
N3 C45 C51 114.4(4) . . ?
C48 C45 C46 108.2(4) . . ?
C48 C45 C51 108.5(4) . . ?
C51 C45 C46 108.5(4) . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 C45 110.1(5) . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C46 C47 H47 109.0 . . ?
C46 C47 C50 108.4(5) . . ?
C50 C47 H47 109.0 . . ?
C53 C47 C46 110.7(5) . . ?
C53 C47 H47 109.0 . . ?
C53 C47 C50 110.8(6) . . ?
C45 C48 H48A 109.6 . . ?
C45 C48 H48B 109.6 . . ?
C45 C48 C49 110.4(4) . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C48 C49 H49 109.4 . . ?
C50 C49 C48 108.8(5) . . ?
C50 C49 H49 109.4 . . ?
C54 C49 C48 109.2(5) . . ?
C54 C49 H49 109.4 . . ?
C54 C49 C50 110.8(6) . . ?
C47 C50 H50A 110.0 . . ?
C47 C50 H50B 110.0 . . ?
C49 C50 C47 108.3(5) . . ?
C49 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C45 C51 H51A 109.6 . . ?
C45 C51 H51B 109.6 . . ?
C45 C51 C52 110.4(4) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C51 C52 H52 109.2 . . ?
C53 C52 C51 108.8(5) . . ?
C53 C52 H52 109.2 . . ?
C54 C52 C51 110.1(5) . . ?
C54 C52 H52 109.2 . . ?
C54 C52 C53 110.3(6) . . ?
C47 C53 C52 108.6(5) . . ?
C47 C53 H53A 110.0 . . ?
C47 C53 H53B 110.0 . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C49 C54 H54A 109.7 . . ?
C49 C54 H54B 109.7 . . ?
C52 C54 C49 109.7(5) . . ?
C52 C54 H54A 109.7 . . ?
C52 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C56 C55 P3 116.5(4) . . ?
C60 C55 P3 125.8(4) . . ?
C60 C55 C56 117.5(5) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.7(5) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(6) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0(6) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.2 . . ?
C58 C59 C60 121.5(5) . . ?
C60 C59 H59 119.2 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.1(6) . . ?
C59 C60 H60 120.0 . . ?
C62 C61 P3 120.6(5) . . ?
C66 C61 P3 120.9(4) . . ?
C66 C61 C62 117.9(6) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.3(8) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 120.9(8) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.6(7) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.5(9) . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 120.7(7) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 P1 N1 C1 161.7(5) . . . . ?
Sc1 P1 C11 C12 26.3(5) . . . . ?
Sc1 P1 C11 C16 -154.8(4) . . . . ?
Sc1 P1 C17 C18 50.4(4) . . . . ?
Sc1 P1 C17 C22 -122.9(3) . . . . ?
Sc1 P2 N2 C23 159.1(5) . . . . ?
Sc1 P2 C33 C34 25.5(6) . . . . ?
Sc1 P2 C33 C38 -151.6(4) . . . . ?
Sc1 P2 C39 C40 53.3(6) . . . . ?
Sc1 P2 C39 C44 -115.9(4) . . . . ?
Sc1 P3 N3 C45 166.2(5) . . . . ?
Sc1 P3 C55 C56 1.6(5) . . . . ?
Sc1 P3 C55 C60 -173.2(4) . . . . ?
Sc1 P3 C61 C62 -118.5(4) . . . . ?
Sc1 P3 C61 C66 52.4(5) . . . . ?
Sc1 N1 C1 C2 -19.9(8) . . . . ?
Sc1 N1 C1 C4 -141.8(5) . . . . ?
Sc1 N1 C1 C7 93.5(7) . . . . ?
Sc1 N2 C23 C24 -46.2(6) . . . . ?
Sc1 N2 C23 C26 -166.4(5) . . . . ?
Sc1 N2 C23 C29 72.0(6) . . . . ?
Sc1 N3 C45 C46 54.1(7) . . . . ?
Sc1 N3 C45 C48 -63.3(6) . . . . ?
Sc1 N3 C45 C51 175.4(4) . . . . ?
P1 N1 C1 C2 -172.0(5) . . . . ?
P1 N1 C1 C4 66.0(7) . . . . ?
P1 N1 C1 C7 -58.6(7) . . . . ?
P1 C11 C12 C13 179.6(6) . . . . ?
P1 C11 C16 C15 -178.3(5) . . . . ?
P1 C17 C22 C21 173.5(4) . . . . ?
P2 N2 C23 C24 164.8(4) . . . . ?
P2 N2 C23 C26 44.6(7) . . . . ?
P2 N2 C23 C29 -77.1(6) . . . . ?
P2 C33 C34 C35 -174.1(5) . . . . ?
P2 C33 C38 C37 175.4(5) . . . . ?
P2 C39 C40 C41 -172.3(6) . . . . ?
P2 C39 C44 C43 170.7(6) . . . . ?
P3 N3 C45 C46 -103.8(5) . . . . ?
P3 N3 C45 C48 138.8(4) . . . . ?
P3 N3 C45 C51 17.6(6) . . . . ?
P3 C55 C56 C57 -174.6(4) . . . . ?
P3 C55 C60 C59 175.3(4) . . . . ?
P3 C61 C62 C63 174.4(6) . . . . ?
P3 C61 C66 C65 -175.3(5) . . . . ?
N1 P1 C11 C12 88.5(5) . . . . ?
N1 P1 C11 C16 -92.6(5) . . . . ?
N1 P1 C17 C18 -12.3(4) . . . . ?
N1 P1 C17 C22 174.3(3) . . . . ?
N1 C1 C2 C3 178.4(6) . . . . ?
N1 C1 C4 C5 173.6(7) . . . . ?
N1 C1 C7 C8 -177.9(6) . . . . ?
N2 P2 C33 C34 86.2(5) . . . . ?
N2 P2 C33 C38 -90.9(5) . . . . ?
N2 P2 C39 C40 -9.0(6) . . . . ?
N2 P2 C39 C44 -178.1(4) . . . . ?
N2 C23 C24 C25 177.1(5) . . . . ?
N2 C23 C26 C27 -179.2(6) . . . . ?
N2 C23 C29 C30 -175.4(6) . . . . ?
N3 P3 C55 C56 61.4(4) . . . . ?
N3 P3 C55 C60 -113.4(5) . . . . ?
N3 P3 C61 C62 -179.5(4) . . . . ?
N3 P3 C61 C66 -8.7(5) . . . . ?
N3 C45 C46 C47 -177.5(5) . . . . ?
N3 C45 C48 C49 176.7(4) . . . . ?
N3 C45 C51 C52 179.5(5) . . . . ?
C1 C2 C3 C6 62.5(10) . . . . ?
C1 C2 C3 C9 -58.0(10) . . . . ?
C1 C4 C5 C6 -55.9(11) . . . . ?
C1 C4 C5 C10 62.6(11) . . . . ?
C1 C7 C8 C9 63.3(10) . . . . ?
C1 C7 C8 C10 -57.3(11) . . . . ?
C2 C1 C4 C5 53.1(9) . . . . ?
C2 C1 C7 C8 -62.0(8) . . . . ?
C2 C3 C6 C5 -68.0(12) . . . . ?
C2 C3 C9 C8 58.3(11) . . . . ?
C4 C1 C2 C3 -58.0(9) . . . . ?
C4 C1 C7 C8 55.7(9) . . . . ?
C4 C5 C6 C3 66.7(13) . . . . ?
C4 C5 C10 C8 -66.9(12) . . . . ?
C6 C3 C9 C8 -56.5(13) . . . . ?
C6 C5 C10 C8 47.7(14) . . . . ?
C7 C1 C2 C3 59.5(8) . . . . ?
C7 C1 C4 C5 -60.5(9) . . . . ?
C7 C8 C9 C3 -61.2(11) . . . . ?
C7 C8 C10 C5 65.5(12) . . . . ?
C9 C3 C6 C5 49.7(14) . . . . ?
C9 C8 C10 C5 -52.6(13) . . . . ?
C10 C5 C6 C3 -45.3(14) . . . . ?
C10 C8 C9 C3 58.2(13) . . . . ?
C11 P1 N1 Sc1 -123.1(2) . . . . ?
C11 P1 N1 C1 38.6(5) . . . . ?
C11 P1 C17 C18 -135.6(3) . . . . ?
C11 P1 C17 C22 51.1(3) . . . . ?
C11 C12 C13 C14 -2.0(12) . . . . ?
C12 C11 C16 C15 0.6(9) . . . . ?
C12 C13 C14 C15 1.9(13) . . . . ?
C13 C14 C15 C16 -0.6(12) . . . . ?
C14 C15 C16 C11 -0.6(11) . . . . ?
C16 C11 C12 C13 0.7(10) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C17 P1 N1 Sc1 121.98(19) . . . . ?
C17 P1 N1 C1 -76.3(5) . . . . ?
C17 P1 C11 C12 -147.6(5) . . . . ?
C17 P1 C11 C16 31.3(5) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C19 C18 C17 P1 -173.2(4) . . . . ?
C19 C18 C17 C22 0.0 . . . . ?
C23 C24 C25 C28 58.7(8) . . . . ?
C23 C24 C25 C31 -61.0(8) . . . . ?
C23 C26 C27 C28 -62.0(9) . . . . ?
C23 C26 C27 C32 58.5(9) . . . . ?
C23 C29 C30 C31 60.1(10) . . . . ?
C23 C29 C30 C32 -61.5(8) . . . . ?
C24 C23 C26 C27 60.7(8) . . . . ?
C24 C23 C29 C30 -57.6(8) . . . . ?
C24 C25 C28 C27 -59.5(9) . . . . ?
C24 C25 C31 C30 61.5(8) . . . . ?
C26 C23 C24 C25 -59.0(8) . . . . ?
C26 C23 C29 C30 59.7(8) . . . . ?
C26 C27 C28 C25 61.3(9) . . . . ?
C26 C27 C32 C30 -60.0(9) . . . . ?
C28 C25 C31 C30 -58.6(8) . . . . ?
C28 C27 C32 C30 59.7(8) . . . . ?
C29 C23 C24 C25 58.3(7) . . . . ?
C29 C23 C26 C27 -56.9(8) . . . . ?
C29 C30 C31 C25 -61.5(9) . . . . ?
C29 C30 C32 C27 60.7(8) . . . . ?
C31 C25 C28 C27 60.0(9) . . . . ?
C31 C30 C32 C27 -60.1(8) . . . . ?
C32 C27 C28 C25 -60.6(8) . . . . ?
C32 C30 C31 C25 59.0(8) . . . . ?
C33 P2 N2 Sc1 -124.0(2) . . . . ?
C33 P2 N2 C23 35.1(5) . . . . ?
C33 P2 C39 C40 -130.7(5) . . . . ?
C33 P2 C39 C44 60.2(5) . . . . ?
C33 C34 C35 C36 -2.1(11) . . . . ?
C34 C33 C38 C37 -1.8(9) . . . . ?
C34 C35 C36 C37 -0.5(11) . . . . ?
C35 C36 C37 C38 1.9(11) . . . . ?
C36 C37 C38 C33 -0.6(11) . . . . ?
C38 C33 C34 C35 3.2(9) . . . . ?
C39 P2 N2 Sc1 120.9(2) . . . . ?
C39 P2 N2 C23 -79.9(5) . . . . ?
C39 P2 C33 C34 -150.4(5) . . . . ?
C39 P2 C33 C38 32.4(5) . . . . ?
C39 C40 C41 C42 3.4(12) . . . . ?
C40 C39 C44 C43 1.0(10) . . . . ?
C40 C41 C42 C43 -1.3(13) . . . . ?
C41 C42 C43 C44 -0.9(13) . . . . ?
C42 C43 C44 C39 1.0(12) . . . . ?
C44 C39 C40 C41 -3.2(9) . . . . ?
C45 C46 C47 C50 61.9(7) . . . . ?
C45 C46 C47 C53 -59.8(7) . . . . ?
C45 C48 C49 C50 -61.2(6) . . . . ?
C45 C48 C49 C54 59.8(7) . . . . ?
C45 C51 C52 C53 61.2(6) . . . . ?
C45 C51 C52 C54 -59.8(7) . . . . ?
C46 C45 C48 C49 59.0(5) . . . . ?
C46 C45 C51 C52 -59.1(6) . . . . ?
C46 C47 C50 C49 -62.6(7) . . . . ?
C46 C47 C53 C52 60.8(7) . . . . ?
C48 C45 C46 C47 -59.8(6) . . . . ?
C48 C45 C51 C52 58.1(6) . . . . ?
C48 C49 C50 C47 61.8(7) . . . . ?
C48 C49 C54 C52 -60.1(8) . . . . ?
C50 C47 C53 C52 -59.5(7) . . . . ?
C50 C49 C54 C52 59.7(7) . . . . ?
C51 C45 C46 C47 57.6(6) . . . . ?
C51 C45 C48 C49 -58.5(6) . . . . ?
C51 C52 C53 C47 -60.9(7) . . . . ?
C51 C52 C54 C49 60.3(8) . . . . ?
C53 C47 C50 C49 59.0(7) . . . . ?
C53 C52 C54 C49 -59.8(7) . . . . ?
C54 C49 C50 C47 -58.2(7) . . . . ?
C54 C52 C53 C47 60.0(7) . . . . ?
C55 P3 N3 Sc1 -125.81(19) . . . . ?
C55 P3 N3 C45 40.4(5) . . . . ?
C55 P3 C61 C62 60.0(5) . . . . ?
C55 P3 C61 C66 -129.2(4) . . . . ?
C55 C56 C57 C58 -0.2(9) . . . . ?
C56 C55 C60 C59 0.5(8) . . . . ?
C56 C57 C58 C59 -1.6(9) . . . . ?
C57 C58 C59 C60 2.8(10) . . . . ?
C58 C59 C60 C55 -2.3(9) . . . . ?
C60 C55 C56 C57 0.7(8) . . . . ?
C61 P3 N3 Sc1 118.0(2) . . . . ?
C61 P3 N3 C45 -75.8(5) . . . . ?
C61 P3 C55 C56 -176.7(4) . . . . ?
C61 P3 C55 C60 8.5(5) . . . . ?
C61 C62 C63 C64 -0.8(12) . . . . ?
C62 C61 C66 C65 -4.3(9) . . . . ?
C62 C63 C64 C65 -0.8(13) . . . . ?
C63 C64 C65 C66 -0.1(12) . . . . ?
C64 C65 C66 C61 2.8(11) . . . . ?
C66 C61 C62 C63 3.3(9) . . . . ?

_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 0.118 0.322 0.254 296.9 55.1 ?
2 0.118 -0.322 0.754 296.9 55.1 ?
3 0.618 0.178 0.754 296.9 55.1 ?
4 0.618 0.822 0.254 296.9 55.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92(4)
2 0.08(4)

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2006620'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-25
_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         'C28 H30 N P'
_chemical_formula_sum            'C28 H30 N P'
_chemical_formula_weight         411.50
_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'

_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                   12.007(2)
_cell_length_b                   9.309(2)
_cell_length_c                   20.761(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.63(3)
_cell_angle_gamma                90
_cell_volume                     2264.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.373
_cell_measurement_theta_min      2.917
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0771 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.7324. 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    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56457
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.695
_diffrn_reflns_theta_min         2.839
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3895
_reflns_number_total             5269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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    ?
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.010
_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)+(0.0733P)²+0.5309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1342
_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:
 C22(H22), C25(H25), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.29718(3) -0.67394(4) 0.46782(2) 0.03808(13) Uani 1 1 d . . . . .
N1 N -0.32146(12) -0.68057(16) 0.53762(7) 0.0455(3) Uani 1 1 d . . . . .
C1 C -0.36325(14) -0.3913(2) 0.44730(9) 0.0481(4) Uani 1 1 d . . . . .
H1 H -0.402348 -0.408126 0.480604 0.058 Uiso 1 1 calc R . . . .
C2 C -0.29546(13) -0.49802(17) 0.42962(8) 0.0397(3) Uani 1 1 d . . . . .
C3 C -0.23846(16) -0.4698(2) 0.37946(9) 0.0503(4) Uani 1 1 d . . . . .
H3 H -0.192278 -0.540126 0.367070 0.060 Uiso 1 1 calc R . . . .
C4 C -0.24974(17) -0.3384(2) 0.34786(10) 0.0565(5) Uani 1 1 d . . . . .
H4 H -0.211615 -0.320821 0.314189 0.068 Uiso 1 1 calc R . . . .
C5 C -0.31698(16) -0.2339(2) 0.36605(10) 0.0550(5) Uani 1 1 d . . . . .
H5 H -0.324572 -0.145404 0.344754 0.066 Uiso 1 1 calc R . . . .
C6 C -0.37306(17) -0.2598(2) 0.41563(11) 0.0581(5) Uani 1 1 d . . . . .
H6 H -0.418153 -0.188313 0.428121 0.070 Uiso 1 1 calc R . . . .
C7 C -0.41633(14) -0.76254(18) 0.41421(8) 0.0424(4) Uani 1 1 d . . . . .
C8 C -0.43481(17) -0.7525(2) 0.34645(9) 0.0602(5) Uani 1 1 d . . . . .
H8 H -0.386577 -0.696709 0.327258 0.072 Uiso 1 1 calc R . . . .
C9 C -0.52457(19) -0.8250(3) 0.30704(11) 0.0708(6) Uani 1 1 d . . . . .
H9 H -0.535816 -0.819097 0.261358 0.085 Uiso 1 1 calc R . . . .
C10 C -0.59667(19) -0.9050(3) 0.33448(12) 0.0738(6) Uani 1 1 d . . . . .
H10 H -0.657535 -0.952711 0.307572 0.089 Uiso 1 1 calc R . . . .
C11 C -0.5800(2) -0.9154(3) 0.40108(13) 0.0781(7) Uani 1 1 d . . . . .
H11 H -0.629323 -0.970459 0.419823 0.094 Uiso 1 1 calc R . . . .
C12 C -0.48965(17) -0.8441(2) 0.44112(10) 0.0601(5) Uani 1 1 d . . . . .
H12 H -0.478552 -0.851492 0.486749 0.072 Uiso 1 1 calc R . . . .
C13 C -0.17006(14) -0.76120(17) 0.45129(8) 0.0407(3) Uani 1 1 d . . . . .
C14 C -0.17520(17) -0.8969(2) 0.42403(9) 0.0530(4) Uani 1 1 d . . . . .
H14 H -0.245201 -0.943469 0.412116 0.064 Uiso 1 1 calc R . . . .
C15 C -0.0781(2) -0.9643(2) 0.41419(10) 0.0658(6) Uani 1 1 d . . . . .
H15 H -0.083468 -1.054777 0.394727 0.079 Uiso 1 1 calc R . . . .
C16 C 0.0261(2) -0.8993(2) 0.43282(11) 0.0645(6) Uani 1 1 d . . . . .
H16 H 0.091358 -0.945359 0.426052 0.077 Uiso 1 1 calc R . . . .
C17 C 0.03398(18) -0.7660(2) 0.46154(12) 0.0654(6) Uani 1 1 d . . . . .
H17 H 0.104746 -0.721890 0.475090 0.078 Uiso 1 1 calc R . . . .
C18 C -0.06372(16) -0.6974(2) 0.47024(11) 0.0551(5) Uani 1 1 d . . . . .
H18 H -0.057962 -0.606401 0.489211 0.066 Uiso 1 1 calc R . . . .
C19 C -0.19194(17) -0.5012(2) 0.60496(9) 0.0505(4) Uani 1 1 d . . . . .
H19A H -0.247829 -0.426080 0.590631 0.061 Uiso 1 1 calc R . . . .
H19B H -0.140381 -0.502592 0.574927 0.061 Uiso 1 1 calc R . . . .
C20 C -0.25271(13) -0.64553(17) 0.60205(7) 0.0373(3) Uani 1 1 d . . . . .
C21 C -0.16312(18) -0.7607(2) 0.62653(10) 0.0580(5) Uani 1 1 d . . . . .
H21A H -0.111462 -0.766932 0.596664 0.070 Uiso 1 1 calc R . . . .
H21B H -0.200391 -0.853078 0.626715 0.070 Uiso 1 1 calc R . . . .
C22 C -0.0952(2) -0.7266(3) 0.69596(11) 0.0682(6) Uani 1 1 d . . . . .
H22 H -0.037559 -0.801219 0.710267 0.082 Uiso 1 1 calc R . . . .
C23 C -0.03764(18) -0.5830(3) 0.69611(12) 0.0736(6) Uani 1 1 d . . . . .
H23A H 0.006003 -0.561807 0.740185 0.088 Uiso 1 1 calc R . . . .
H23B H 0.014685 -0.585775 0.666548 0.088 Uiso 1 1 calc R . . . .
C24 C -0.1766(2) -0.7230(3) 0.74223(11) 0.0737(6) Uani 1 1 d . . . . .
H24A H -0.214434 -0.815174 0.741657 0.088 Uiso 1 1 calc R . . . .
H24B H -0.134540 -0.704512 0.786932 0.088 Uiso 1 1 calc R . . . .
C25 C -0.26401(18) -0.6066(3) 0.72080(9) 0.0637(6) Uani 1 1 d . . . . .
H25 H -0.316217 -0.603465 0.751050 0.076 Uiso 1 1 calc R . . . .
C26 C -0.2055(2) -0.4625(2) 0.72092(10) 0.0672(6) Uani 1 1 d . . . . .
H26A H -0.262130 -0.387950 0.706968 0.081 Uiso 1 1 calc R . . . .
H26B H -0.163524 -0.439855 0.765199 0.081 Uiso 1 1 calc R . . . .
C27 C -0.12466(18) -0.4677(2) 0.67446(10) 0.0612(5) Uani 1 1 d . . . . .
H27 H -0.086332 -0.374713 0.674633 0.073 Uiso 1 1 calc R . . . .
C28 C -0.33173(16) -0.6392(3) 0.65057(9) 0.0576(5) Uani 1 1 d . . . . .
H28A H -0.370881 -0.730426 0.650343 0.069 Uiso 1 1 calc R . . . .
H28B H -0.388829 -0.565208 0.636773 0.069 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
P1 N1 1.5406(14) . ?
P1 C2 1.8217(17) . ?
P1 C7 1.8083(17) . ?
P1 C13 1.8266(17) . ?
N1 C20 1.447(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(2) . ?
C1 C6 1.382(3) . ?
C2 C3 1.391(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(2) . ?
C7 C12 1.370(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.358(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.357(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(2) . ?
C13 C18 1.385(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.524(2) . ?
C19 C27 1.524(3) . ?
C20 C21 1.525(2) . ?
C20 C28 1.529(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.526(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.505(3) . ?
C22 C24 1.513(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C27 1.497(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.507(3) . ?
C25 H25 0.9800 . ?
C25 C26 1.514(3) . ?
C25 C28 1.536(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.512(3) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 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
N1 P1 C2 117.91(8) . . ?
N1 P1 C7 105.89(8) . . ?
N1 P1 C13 119.78(8) . . ?
C2 P1 C13 103.21(7) . . ?
C7 P1 C2 102.99(8) . . ?
C7 P1 C13 105.23(8) . . ?
C20 N1 P1 132.33(11) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.23(17) . . ?
C1 C2 P1 117.81(13) . . ?
C1 C2 C3 118.51(16) . . ?
C3 C2 P1 123.39(13) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.67(17) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.06(18) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.93(18) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.59(18) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 P1 121.77(14) . . ?
C12 C7 P1 119.60(13) . . ?
C12 C7 C8 118.63(17) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.19(19) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.7(2) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 P1 121.32(13) . . ?
C14 C13 C18 117.71(16) . . ?
C18 C13 P1 120.80(13) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.95(19) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.53(19) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.68(19) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.39(19) . . ?
C17 C18 H18 119.3 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C20 C19 C27 111.61(14) . . ?
C27 C19 H19A 109.3 . . ?
C27 C19 H19B 109.3 . . ?
N1 C20 C19 114.00(13) . . ?
N1 C20 C21 111.58(14) . . ?
N1 C20 C28 107.88(13) . . ?
C19 C20 C21 108.04(14) . . ?
C19 C20 C28 107.51(14) . . ?
C21 C20 C28 107.55(15) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.16(16) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22 109.6 . . ?
C23 C22 C21 109.69(19) . . ?
C23 C22 H22 109.6 . . ?
C23 C22 C24 109.8(2) . . ?
C24 C22 C21 108.59(19) . . ?
C24 C22 H22 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C27 C23 C22 110.25(17) . . ?
C27 C23 H23A 109.6 . . ?
C27 C23 H23B 109.6 . . ?
C22 C24 H24A 109.8 . . ?
C22 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 C22 109.48(17) . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C24 C25 H25 109.5 . . ?
C24 C25 C26 110.11(18) . . ?
C24 C25 C28 109.15(18) . . ?
C26 C25 H25 109.5 . . ?
C26 C25 C28 109.01(18) . . ?
C28 C25 H25 109.5 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 109.43(16) . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C19 C27 H27 109.6 . . ?
C23 C27 C19 109.17(18) . . ?
C23 C27 C26 109.58(19) . . ?
C23 C27 H27 109.6 . . ?
C26 C27 C19 109.23(16) . . ?
C26 C27 H27 109.6 . . ?
C20 C28 C25 110.92(14) . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N1 C20 C19 47.1(2) . . . . ?
P1 N1 C20 C21 -75.6(2) . . . . ?
P1 N1 C20 C28 166.45(15) . . . . ?
P1 C2 C3 C4 173.38(15) . . . . ?
P1 C7 C8 C9 178.05(17) . . . . ?
P1 C7 C12 C11 -178.60(18) . . . . ?
P1 C13 C14 C15 -177.33(15) . . . . ?
P1 C13 C18 C17 176.14(16) . . . . ?
N1 P1 C2 C1 -29.19(16) . . . . ?
N1 P1 C2 C3 157.11(14) . . . . ?
N1 P1 C7 C8 167.11(17) . . . . ?
N1 P1 C7 C12 -14.00(18) . . . . ?
N1 P1 C13 C14 96.99(15) . . . . ?
N1 P1 C13 C18 -78.24(17) . . . . ?
N1 C20 C21 C22 -177.05(16) . . . . ?
N1 C20 C28 C25 178.39(17) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 P1 N1 C20 -74.56(18) . . . . ?
C2 P1 C7 C8 42.71(18) . . . . ?
C2 P1 C7 C12 -138.41(16) . . . . ?
C2 P1 C13 C14 -129.52(14) . . . . ?
C2 P1 C13 C18 55.25(16) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C6 C1 C2 P1 -174.27(14) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C7 P1 N1 C20 170.90(16) . . . . ?
C7 P1 C2 C1 86.92(14) . . . . ?
C7 P1 C2 C3 -86.77(16) . . . . ?
C7 P1 C13 C14 -21.87(16) . . . . ?
C7 P1 C13 C18 162.90(15) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
C12 C7 C8 C9 -0.8(3) . . . . ?
C13 P1 N1 C20 52.38(19) . . . . ?
C13 P1 C2 C1 -163.75(13) . . . . ?
C13 P1 C2 C3 22.56(16) . . . . ?
C13 P1 C7 C8 -65.10(18) . . . . ?
C13 P1 C7 C12 113.78(17) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C14 C13 C18 C17 0.7(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 C13 0.8(3) . . . . ?
C18 C13 C14 C15 -2.0(3) . . . . ?
C19 C20 C21 C22 56.9(2) . . . . ?
C19 C20 C28 C25 -58.2(2) . . . . ?
C20 C19 C27 C23 59.6(2) . . . . ?
C20 C19 C27 C26 -60.2(2) . . . . ?
C20 C21 C22 C23 -58.8(2) . . . . ?
C20 C21 C22 C24 61.2(2) . . . . ?
C21 C20 C28 C25 57.9(2) . . . . ?
C21 C22 C23 C27 59.8(2) . . . . ?
C21 C22 C24 C25 -61.3(2) . . . . ?
C22 C23 C27 C19 -59.8(2) . . . . ?
C22 C23 C27 C26 59.8(2) . . . . ?
C22 C24 C25 C26 -58.9(2) . . . . ?
C22 C24 C25 C28 60.7(2) . . . . ?
C23 C22 C24 C25 58.7(2) . . . . ?
C24 C22 C23 C27 -59.5(2) . . . . ?
C24 C25 C26 C27 59.3(2) . . . . ?
C24 C25 C28 C20 -59.9(2) . . . . ?
C25 C26 C27 C19 60.2(2) . . . . ?
C25 C26 C27 C23 -59.3(2) . . . . ?
C26 C25 C28 C20 60.4(2) . . . . ?
C27 C19 C20 N1 177.85(15) . . . . ?
C27 C19 C20 C21 -57.5(2) . . . . ?
C27 C19 C20 C28 58.3(2) . . . . ?
C28 C20 C21 C22 -58.9(2) . . . . ?
C28 C25 C26 C27 -60.4(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 
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data_3
_database_code_depnum_ccdc_archive 'CCDC 2006619'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-04-08
_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 Lu N3 P3'
_chemical_formula_sum            'C66 H75 Lu N3 P3'
_chemical_formula_weight         1178.17
_chemical_absolute_configuration ?
_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'
Lu Lu -0.4720 5.8584 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   23.6419(17)
_cell_length_b                   13.4745(10)
_cell_length_c                   20.3693(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.253(4)
_cell_angle_gamma                90
_cell_volume                     6450.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_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  0.1135
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            137498
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.609
_diffrn_reflns_theta_min         3.008
_diffrn_ambient_temperature      273.15
_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_standards_number         0
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                14404
_reflns_number_total             14902
_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 (Sheldrick, 2015)'
_refine_diff_density_max         2.572
_refine_diff_density_min         -3.271
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 
;
 Flack x determined using 6367 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         14902
_refine_ls_number_restraints     1636
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+89.7918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1476
_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
 N1-C2
 2.5 with sigma of 0.02
 C24-C23 = C25-C24 = C32-C25 = C28-C27 = C32-C30 = C30-C29 = C49-C48 = C54-C49
 = C54-C52 = C52-C51 = C51-C45 = C53-C47 = C53-C52 = C50-C47 = C50-C49 = C3-C2 =
  C2-C1 = C3-C10 = C8-C10 = C9-C8 = C9-C5 = C6-C5 = C6-C3 = C4-C1 = C5-C4 = C8-
 C7 = C7-C1
 1.54 with sigma of 0.02
 C50-C49 = C50-C47 = C54-C49 = C53-C47 = C53-C52 = C54-C52
 1.54 with sigma of 0.01
 C53-C47 = C50-C47 = C54-C49 = C54-C52 = C53-C52 = C50-C49 = C52-C51 = C47-C46
 = C49-C48 = C51-C45
 1.54 with sigma of 0.0005
3. Uiso/Uaniso restraints and constraints
C17 \\sim C22 \\sim C19 \\sim C18 \\sim C20 \\sim C21 \\sim C45 \\sim C1 \\sim
C38 \\sim C7 \\sim C8 \\sim C6 \\sim C10 \\sim C2 \\sim C5 \\sim C37 \\sim C3
\\sim C33 \\sim C9 \\sim C4 \\sim C49 \\sim C48 \\sim C23 \\sim C25 \\sim C24
\\sim C28 \\sim C32 \\sim C29 \\sim C26 \\sim C31 \\sim C27 \\sim C40 \\sim C39
\\sim C43 \\sim C44 \\sim C34 \\sim C35 \\sim C36 \\sim C30 \\sim C42 \\sim C41
\\sim C55 \\sim C56 \\sim C60 \\sim C46 \\sim C58 \\sim C59 \\sim C57 \\sim C51
\\sim C47 \\sim C54 \\sim C11 \\sim C61 \\sim C62 \\sim C12 \\sim C66 \\sim C13
\\sim C16 \\sim C50 \\sim C52 \\sim C53 \\sim C63 \\sim C14 \\sim C15 \\sim C64
\\sim C65: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C8(H8), C5(H5), C3(H3), C49(H49), C25(H25), C27(H27), C30(H30), C47(H47),
 C52(H52)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C10(H10A,H10B), C2(H2A,H2B), C9(H9A,H9B), C4(H4A,
 H4B), C48(H48A,H48B), C24(H24A,H24B), C28(H28A,H28B), C32(H32A,H32B), C29(H29A,
 H29B), C26(H26A,H26B), C31(H31A,H31B), C46(H46A,H46B), C51(H51A,H51B),
 C54(H54A,H54B), C50(H50A,H50B), C53(H53A,H53B)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C20(H20), C19(H19), C18(H18), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C44(H44), C43(H43), C42(H42), C41(H41),
  C60(H60), C59(H59), C58(H58), C57(H57), C56(H56), C62(H62), C63(H63),
 C64(H64), C65(H65), C66(H66), C12(H12), C16(H16), C15(H15), C14(H14), C13(H13)
4.d Fitted hexagon refined as free rotating group:
 C17(C22,C21,C20,C19,C18), C33(C34,C35,C36,C37,C38), C40(C39,C44,C43,C42,C41),
 C55(C60,C59,C58,C57,C56), C61(C62,C63,C64,C65,C66), C12(C11,C16,C15,C14,C13)
;
_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
Lu1 Lu 0.4904(2) 0.76488(2) 0.4992(3) 0.02537(11) Uani 1 1 d . . . . .
C17 C 0.3396(4) 0.7243(7) 0.5772(5) 0.049(2) Uani 1 1 d . U . . .
C22 C 0.3030(5) 0.7840(8) 0.5363(5) 0.057(2) Uani 1 1 d G U . . .
H22 H 0.307706 0.789401 0.491653 0.069 Uiso 1 1 calc R . . . .
C21 C 0.2595(5) 0.8356(7) 0.5619(6) 0.064(3) Uani 1 1 d G U . . .
H21 H 0.235089 0.875499 0.534523 0.077 Uiso 1 1 calc R . . . .
C20 C 0.2526(4) 0.8275(8) 0.6286(6) 0.064(3) Uani 1 1 d G U . . .
H20 H 0.223441 0.862009 0.645799 0.077 Uiso 1 1 calc R . . . .
C19 C 0.2891(5) 0.7678(8) 0.6696(5) 0.062(3) Uani 1 1 d G U . . .
H19 H 0.284409 0.762421 0.714205 0.075 Uiso 1 1 calc R . . . .
C18 C 0.3326(5) 0.7162(7) 0.6439(5) 0.057(2) Uani 1 1 d G U . . .
H18 H 0.357026 0.676321 0.671336 0.068 Uiso 1 1 calc R . . . .
N3 N 0.5660(5) 0.7050(7) 0.4597(6) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.4799(5) 0.9285(6) 0.4956(7) 0.031(2) Uani 1 1 d . . . . .
C45 C 0.6016(8) 0.7297(11) 0.4081(9) 0.072(3) Uani 1 1 d D U . . .
C1 C 0.3847(6) 0.6315(9) 0.4104(7) 0.045(2) Uani 1 1 d D U . . .
P1 P 0.4039(2) 0.6694(3) 0.5493(3) 0.0311(6) Uani 1 1 d . . . . .
P3 P 0.5799(2) 0.6398(2) 0.5285(3) 0.0295(6) Uani 1 1 d . . . . .
C7 C 0.3938(8) 0.6938(11) 0.3494(7) 0.057(2) Uani 1 1 d D U . . .
H7A H 0.434110 0.707409 0.349565 0.069 Uiso 1 1 calc R . . . .
H7B H 0.374343 0.756780 0.352004 0.069 Uiso 1 1 calc R . . . .
C8 C 0.3718(7) 0.6417(11) 0.2837(8) 0.059(2) Uani 1 1 d D U . . .
H8 H 0.377678 0.684471 0.246120 0.071 Uiso 1 1 calc R . . . .
C6 C 0.3317(7) 0.4575(11) 0.3377(9) 0.062(2) Uani 1 1 d D U . . .
H6A H 0.317718 0.423927 0.297021 0.075 Uiso 1 1 calc R . . . .
H6B H 0.325945 0.413920 0.374323 0.075 Uiso 1 1 calc R . . . .
C10 C 0.4045(8) 0.5440(11) 0.2795(8) 0.061(2) Uani 1 1 d D U . . .
H10A H 0.391622 0.509876 0.238672 0.073 Uiso 1 1 calc R . . . .
H10B H 0.444884 0.557495 0.279917 0.073 Uiso 1 1 calc R . . . .
C2 C 0.4157(7) 0.5325(10) 0.4038(8) 0.058(2) Uani 1 1 d D U . . .
H2A H 0.409327 0.489821 0.440635 0.069 Uiso 1 1 calc R . . . .
H2B H 0.456287 0.544570 0.405464 0.069 Uiso 1 1 calc R . . . .
C5 C 0.2996(8) 0.5514(11) 0.3437(8) 0.061(2) Uani 1 1 d D U . . .
H5 H 0.259015 0.536536 0.343393 0.073 Uiso 1 1 calc R . . . .
C3 C 0.3945(7) 0.4795(12) 0.3379(8) 0.063(2) Uani 1 1 d D U . . .
H3 H 0.415186 0.416904 0.335201 0.075 Uiso 1 1 calc R . . . .
P2 P 0.5158(2) 0.9317(2) 0.5711(3) 0.0318(6) Uani 1 1 d . . . . .
N1 N 0.4104(4) 0.6865(7) 0.4698(5) 0.0274(18) Uani 1 1 d D . . . .
C33 C 0.5831(4) 0.9993(7) 0.5736(6) 0.050(2) Uani 1 1 d . U . . .
C34 C 0.6177(5) 1.0106(8) 0.6328(5) 0.060(2) Uani 1 1 d G U . . .
H34 H 0.604990 0.990051 0.672180 0.071 Uiso 1 1 calc R . . . .
C35 C 0.6715(4) 1.0527(9) 0.6331(5) 0.068(3) Uani 1 1 d G U . . .
H35 H 0.694635 1.060258 0.672646 0.082 Uiso 1 1 calc R . . . .
C36 C 0.6905(4) 1.0835(8) 0.5742(6) 0.068(3) Uani 1 1 d G U . . .
H36 H 0.726451 1.111607 0.574340 0.082 Uiso 1 1 calc R . . . .
C37 C 0.6559(5) 1.0722(8) 0.5150(5) 0.067(3) Uani 1 1 d G U . . .
H37 H 0.668622 1.092755 0.475568 0.081 Uiso 1 1 calc R . . . .
C38 C 0.6022(4) 1.0301(8) 0.5147(5) 0.057(2) Uani 1 1 d G U . . .
H38 H 0.578977 1.022549 0.475101 0.068 Uiso 1 1 calc R . . . .
C9 C 0.3086(7) 0.6186(12) 0.2839(8) 0.061(2) Uani 1 1 d D U . . .
H9A H 0.294538 0.585141 0.243196 0.073 Uiso 1 1 calc R . . . .
H9B H 0.287446 0.679826 0.286580 0.073 Uiso 1 1 calc R . . . .
C4 C 0.3212(7) 0.6065(13) 0.4086(8) 0.059(2) Uani 1 1 d D U . . .
H4A H 0.299624 0.667156 0.411870 0.071 Uiso 1 1 calc R . . . .
H4B H 0.315248 0.564945 0.446177 0.071 Uiso 1 1 calc R . . . .
C49 C 0.5996(5) 0.8364(10) 0.3008(6) 0.089(3) Uani 1 1 d D U . . .
H49 H 0.575567 0.876236 0.268606 0.107 Uiso 1 1 calc R . . . .
C48 C 0.5673(8) 0.7998(18) 0.3579(8) 0.088(3) Uani 1 1 d D U . . .
H48A H 0.533270 0.765229 0.339257 0.106 Uiso 1 1 calc R . . . .
H48B H 0.555243 0.857119 0.381555 0.106 Uiso 1 1 calc R . . . .
C23 C 0.4458(6) 1.0059(9) 0.4593(7) 0.0439(19) Uani 1 1 d D U . . .
C25 C 0.3445(7) 1.0608(11) 0.4213(7) 0.055(2) Uani 1 1 d D U . . .
H25 H 0.304248 1.045269 0.423636 0.065 Uiso 1 1 calc R . . . .
C24 C 0.3831(6) 0.9849(11) 0.4621(8) 0.051(2) Uani 1 1 d D U . . .
H24A H 0.374915 0.986949 0.507781 0.061 Uiso 1 1 calc R . . . .
H24B H 0.374371 0.918594 0.445391 0.061 Uiso 1 1 calc R . . . .
C28 C 0.3585(7) 1.1643(11) 0.4487(8) 0.056(2) Uani 1 1 d D U . . .
H28A H 0.334678 1.212907 0.423886 0.067 Uiso 1 1 calc R . . . .
H28B H 0.350751 1.167430 0.494470 0.067 Uiso 1 1 calc R . . . .
C32 C 0.3585(7) 1.0553(12) 0.3505(8) 0.056(2) Uani 1 1 d D U . . .
H32A H 0.349738 0.989365 0.333241 0.067 Uiso 1 1 calc R . . . .
H32B H 0.334987 1.102337 0.323848 0.067 Uiso 1 1 calc R . . . .
C29 C 0.4575(7) 1.0028(10) 0.3867(7) 0.048(2) Uani 1 1 d D U . . .
H29A H 0.497346 1.017453 0.383711 0.058 Uiso 1 1 calc R . . . .
H29B H 0.449806 0.936656 0.369168 0.058 Uiso 1 1 calc R . . . .
C26 C 0.4578(7) 1.1124(9) 0.4846(8) 0.049(2) Uani 1 1 d . U . . .
H26A H 0.450662 1.116528 0.530514 0.059 Uiso 1 1 calc R . . . .
H26B H 0.497555 1.128219 0.482143 0.059 Uiso 1 1 calc R . . . .
C31 C 0.4335(7) 1.1829(11) 0.3721(8) 0.055(2) Uani 1 1 d . U . . .
H31A H 0.473275 1.198612 0.369491 0.066 Uiso 1 1 calc R . . . .
H31B H 0.410474 1.230974 0.345769 0.066 Uiso 1 1 calc R . . . .
C27 C 0.4205(7) 1.1880(10) 0.4441(8) 0.053(2) Uani 1 1 d D U . . .
H27 H 0.428985 1.254800 0.461530 0.063 Uiso 1 1 calc R . . . .
C40 C 0.4234(4) 0.9553(5) 0.6398(5) 0.047(2) Uani 1 1 d . U . . .
H40 H 0.412597 0.894940 0.620138 0.056 Uiso 1 1 calc R . . . .
C39 C 0.4753(4) 0.9976(6) 0.6298(5) 0.042(2) Uani 1 1 d G U . . .
C44 C 0.4914(4) 1.0879(6) 0.6591(5) 0.048(2) Uani 1 1 d G U . . .
H44 H 0.526201 1.116167 0.652413 0.057 Uiso 1 1 calc R . . . .
C43 C 0.4555(4) 1.1358(5) 0.6986(5) 0.049(2) Uani 1 1 d G U . . .
H43 H 0.466266 1.196212 0.718232 0.058 Uiso 1 1 calc R . . . .
C42 C 0.4035(4) 1.0935(6) 0.7086(5) 0.047(2) Uani 1 1 d G U . . .
H42 H 0.379496 1.125622 0.735004 0.057 Uiso 1 1 calc R . . . .
C41 C 0.3874(4) 1.0033(6) 0.6792(5) 0.049(2) Uani 1 1 d G U . . .
H41 H 0.352661 0.974986 0.685957 0.059 Uiso 1 1 calc R . . . .
C30 C 0.4205(6) 1.0779(10) 0.3452(8) 0.053(2) Uani 1 1 d D U . . .
H30 H 0.428194 1.074080 0.298997 0.064 Uiso 1 1 calc R . . . .
C55 C 0.5828(5) 0.5052(6) 0.5187(6) 0.061(2) Uani 1 1 d . U . . .
C60 C 0.5994(5) 0.4480(8) 0.5743(6) 0.069(3) Uani 1 1 d G U . . .
H60 H 0.612345 0.478570 0.614050 0.083 Uiso 1 1 calc R . . . .
C59 C 0.5965(6) 0.3451(8) 0.5705(6) 0.078(3) Uani 1 1 d G U . . .
H59 H 0.607576 0.306817 0.607666 0.094 Uiso 1 1 calc R . . . .
C58 C 0.5771(6) 0.2994(6) 0.5111(8) 0.081(3) Uani 1 1 d G U . . .
H58 H 0.575208 0.230561 0.508531 0.098 Uiso 1 1 calc R . . . .
C57 C 0.5606(6) 0.3566(8) 0.4555(6) 0.082(3) Uani 1 1 d G U . . .
H57 H 0.547608 0.326057 0.415780 0.098 Uiso 1 1 calc R . . . .
C56 C 0.5634(5) 0.4595(8) 0.4593(6) 0.070(3) Uani 1 1 d G U . . .
H56 H 0.552377 0.497811 0.422163 0.084 Uiso 1 1 calc R . . . .
C46 C 0.6520(7) 0.7952(16) 0.4352(8) 0.079(2) Uani 1 1 d D U . . .
H46A H 0.675669 0.757027 0.467871 0.095 Uiso 1 1 calc R . . . .
H46B H 0.637054 0.851078 0.457923 0.095 Uiso 1 1 calc R . . . .
C51 C 0.6317(7) 0.6449(11) 0.3751(7) 0.086(3) Uani 1 1 d D U . . .
H51A H 0.603704 0.595717 0.358751 0.103 Uiso 1 1 calc R . . . .
H51B H 0.658553 0.613120 0.407913 0.103 Uiso 1 1 calc R . . . .
C47 C 0.6902(5) 0.8362(10) 0.3849(5) 0.090(3) Uani 1 1 d D U . . .
H47 H 0.721177 0.877255 0.406072 0.108 Uiso 1 1 calc R . . . .
C54 C 0.6231(7) 0.7429(11) 0.2697(7) 0.093(3) Uani 1 1 d D U . . .
H54A H 0.643052 0.762973 0.232708 0.112 Uiso 1 1 calc R . . . .
H54B H 0.591307 0.701543 0.252441 0.112 Uiso 1 1 calc R . . . .
C61 C 0.6501(4) 0.6632(7) 0.5728(6) 0.053(2) Uani 1 1 d . U . . .
C62 C 0.6975(4) 0.6049(7) 0.5654(6) 0.058(2) Uani 1 1 d G U . . .
H62 H 0.694580 0.551723 0.536068 0.070 Uiso 1 1 calc R . . . .
C63 C 0.7493(4) 0.6260(7) 0.6018(6) 0.062(3) Uani 1 1 d G U . . .
H63 H 0.781019 0.586961 0.596827 0.074 Uiso 1 1 calc R . . . .
C64 C 0.7537(4) 0.7054(8) 0.6456(6) 0.062(3) Uani 1 1 d G U . . .
H64 H 0.788357 0.719501 0.669959 0.074 Uiso 1 1 calc R . . . .
C65 C 0.7063(5) 0.7637(7) 0.6530(6) 0.064(3) Uani 1 1 d G U . . .
H65 H 0.709258 0.816805 0.682333 0.077 Uiso 1 1 calc R . . . .
C66 C 0.6545(4) 0.7426(7) 0.6166(6) 0.060(3) Uani 1 1 d G U . . .
H66 H 0.622819 0.781568 0.621574 0.072 Uiso 1 1 calc R . . . .
C12 C 0.4461(4) 0.4826(6) 0.5855(6) 0.054(2) Uani 1 1 d . U . . .
H12 H 0.481405 0.513173 0.586250 0.065 Uiso 1 1 calc R . . . .
C11 C 0.3966(4) 0.5381(5) 0.5723(6) 0.047(2) Uani 1 1 d G U . . .
C16 C 0.3438(4) 0.4924(6) 0.5712(6) 0.054(2) Uani 1 1 d G U . . .
H16 H 0.310690 0.529572 0.562354 0.065 Uiso 1 1 calc R . . . .
C15 C 0.3405(4) 0.3912(6) 0.5834(6) 0.057(3) Uani 1 1 d G U . . .
H15 H 0.305141 0.360648 0.582733 0.068 Uiso 1 1 calc R . . . .
C14 C 0.3899(5) 0.3357(5) 0.5967(6) 0.060(3) Uani 1 1 d G U . . .
H14 H 0.387723 0.267985 0.604872 0.071 Uiso 1 1 calc R . . . .
C13 C 0.4428(4) 0.3814(6) 0.5978(6) 0.059(3) Uani 1 1 d G U . . .
H13 H 0.475855 0.344246 0.606630 0.071 Uiso 1 1 calc R . . . .
C50 C 0.6519(5) 0.8942(12) 0.3322(7) 0.091(3) Uani 1 1 d D U . . .
H50A H 0.674518 0.914148 0.297533 0.109 Uiso 1 1 calc R . . . .
H50B H 0.638843 0.954114 0.352277 0.109 Uiso 1 1 calc R . . . .
C52 C 0.6637(5) 0.6805(12) 0.3174(5) 0.092(3) Uani 1 1 d D U . . .
H52 H 0.678567 0.623956 0.294406 0.111 Uiso 1 1 calc R . . . .
C53 C 0.7126(6) 0.7467(11) 0.3484(9) 0.091(3) Uani 1 1 d D U . . .
H53A H 0.737691 0.707715 0.379209 0.109 Uiso 1 1 calc R . . . .
H53B H 0.734492 0.770387 0.313990 0.109 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
Lu1 N3 2.193(10) . ?
Lu1 N2 2.219(7) . ?
Lu1 P1 2.709(3) . ?
Lu1 P3 2.721(3) . ?
Lu1 P2 2.714(3) . ?
Lu1 N1 2.191(9) . ?
C17 C22 1.3900 . ?
C17 C18 1.3900 . ?
C17 P1 1.836(7) . ?
C22 C21 1.3900 . ?
C21 C20 1.3900 . ?
C20 C19 1.3900 . ?
C19 C18 1.3900 . ?
N3 C45 1.455(19) . ?
N3 P3 1.656(11) . ?
N2 P2 1.674(11) . ?
N2 C23 1.468(16) . ?
C45 C48 1.55(3) . ?
C45 C46 1.54(3) . ?
C45 C51 1.5399(7) . ?
C1 C7 1.534(16) . ?
C1 C2 1.534(16) . ?
C1 N1 1.491(15) . ?
C1 C4 1.535(17) . ?
P1 N1 1.658(10) . ?
P1 C11 1.842(7) . ?
P3 C55 1.826(8) . ?
P3 C61 1.828(7) . ?
C7 C8 1.551(17) . ?
C8 C10 1.535(18) . ?
C8 C9 1.526(18) . ?
C6 C5 1.488(18) . ?
C6 C3 1.512(18) . ?
C10 C3 1.513(18) . ?
C2 C3 1.555(17) . ?
C5 C9 1.550(18) . ?
C5 C4 1.554(18) . ?
P2 C33 1.830(7) . ?
P2 C39 1.838(6) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C49 C48 1.5400(7) . ?
C49 C54 1.5399(7) . ?
C49 C50 1.5399(7) . ?
C23 C24 1.518(17) . ?
C23 C29 1.535(19) . ?
C23 C26 1.541(17) . ?
C25 C24 1.551(16) . ?
C25 C28 1.53(2) . ?
C25 C32 1.515(18) . ?
C28 C27 1.513(18) . ?
C32 C30 1.512(18) . ?
C29 C30 1.530(16) . ?
C26 C27 1.529(19) . ?
C31 C27 1.53(2) . ?
C31 C30 1.54(2) . ?
C40 C39 1.3900 . ?
C40 C41 1.3900 . ?
C39 C44 1.3900 . ?
C44 C43 1.3900 . ?
C43 C42 1.3900 . ?
C42 C41 1.3900 . ?
C55 C60 1.3900 . ?
C55 C56 1.3900 . ?
C60 C59 1.3900 . ?
C59 C58 1.3900 . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C46 C47 1.5400(7) . ?
C51 C52 1.5400(7) . ?
C47 C50 1.5399(7) . ?
C47 C53 1.5399(7) . ?
C54 C52 1.5400(7) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C11 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C52 C53 1.5400(7) . ?

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
N3 Lu1 N2 116.5(4) . . ?
N3 Lu1 P1 130.0(3) . . ?
N3 Lu1 P3 37.5(3) . . ?
N3 Lu1 P2 111.2(3) . . ?
N2 Lu1 P1 113.5(3) . . ?
N2 Lu1 P3 134.8(3) . . ?
N2 Lu1 P2 38.0(3) . . ?
P1 Lu1 P3 102.97(10) . . ?
P1 Lu1 P2 108.79(10) . . ?
P2 Lu1 P3 105.86(9) . . ?
N1 Lu1 N3 115.9(4) . . ?
N1 Lu1 N2 112.3(3) . . ?
N1 Lu1 P1 37.7(2) . . ?
N1 Lu1 P3 112.9(3) . . ?
N1 Lu1 P2 132.8(3) . . ?
C22 C17 C18 120.0 . . ?
C22 C17 P1 121.9(5) . . ?
C18 C17 P1 117.5(5) . . ?
C21 C22 C17 120.0 . . ?
C20 C21 C22 120.0 . . ?
C21 C20 C19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C19 C18 C17 120.0 . . ?
C45 N3 Lu1 137.7(9) . . ?
C45 N3 P3 131.0(10) . . ?
P3 N3 Lu1 88.9(5) . . ?
P2 N2 Lu1 87.2(4) . . ?
C23 N2 Lu1 140.9(8) . . ?
C23 N2 P2 129.8(8) . . ?
N3 C45 C48 108.3(12) . . ?
N3 C45 C46 111.0(13) . . ?
N3 C45 C51 118.5(12) . . ?
C46 C45 C48 102.5(14) . . ?
C46 C45 C51 101.9(15) . . ?
C51 C45 C48 113.4(15) . . ?
C7 C1 C2 107.1(12) . . ?
C7 C1 C4 108.9(12) . . ?
C2 C1 C4 106.4(12) . . ?
N1 C1 C7 107.7(10) . . ?
N1 C1 C2 110.3(10) . . ?
N1 C1 C4 116.1(11) . . ?
C17 P1 Lu1 127.6(3) . . ?
C17 P1 C11 101.8(4) . . ?
N1 P1 Lu1 54.0(3) . . ?
N1 P1 C17 114.5(5) . . ?
N1 P1 C11 113.8(5) . . ?
C11 P1 Lu1 130.3(3) . . ?
N3 P3 Lu1 53.7(4) . . ?
N3 P3 C55 116.2(5) . . ?
N3 P3 C61 114.4(5) . . ?
C55 P3 Lu1 128.9(4) . . ?
C55 P3 C61 100.5(5) . . ?
C61 P3 Lu1 130.1(3) . . ?
C1 C7 C8 112.9(12) . . ?
C10 C8 C7 108.2(13) . . ?
C9 C8 C7 109.1(13) . . ?
C9 C8 C10 109.0(13) . . ?
C5 C6 C3 110.0(13) . . ?
C3 C10 C8 109.0(14) . . ?
C1 C2 C3 111.3(12) . . ?
C6 C5 C9 108.5(14) . . ?
C6 C5 C4 110.6(13) . . ?
C9 C5 C4 109.3(12) . . ?
C6 C3 C10 110.5(14) . . ?
C6 C3 C2 108.5(13) . . ?
C10 C3 C2 110.6(13) . . ?
N2 P2 Lu1 54.7(3) . . ?
N2 P2 C33 113.0(5) . . ?
N2 P2 C39 111.2(5) . . ?
C33 P2 Lu1 124.6(3) . . ?
C33 P2 C39 104.7(4) . . ?
C39 P2 Lu1 130.6(3) . . ?
C1 N1 Lu1 136.4(7) . . ?
C1 N1 P1 130.5(8) . . ?
P1 N1 Lu1 88.3(4) . . ?
C34 C33 P2 120.5(6) . . ?
C34 C33 C38 120.0 . . ?
C38 C33 P2 119.1(6) . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C33 120.0 . . ?
C8 C9 C5 109.9(13) . . ?
C1 C4 C5 110.8(13) . . ?
C54 C49 C48 106.2(14) . . ?
C50 C49 C48 106.8(13) . . ?
C50 C49 C54 106.0(14) . . ?
C49 C48 C45 115.2(15) . . ?
N2 C23 C24 109.4(11) . . ?
N2 C23 C29 108.7(11) . . ?
N2 C23 C26 114.9(10) . . ?
C24 C23 C29 108.2(12) . . ?
C24 C23 C26 107.8(11) . . ?
C29 C23 C26 107.6(11) . . ?
C28 C25 C24 108.3(12) . . ?
C32 C25 C24 107.5(12) . . ?
C32 C25 C28 109.4(13) . . ?
C23 C24 C25 112.1(12) . . ?
C27 C28 C25 110.1(12) . . ?
C30 C32 C25 111.9(13) . . ?
C30 C29 C23 111.2(12) . . ?
C27 C26 C23 111.4(11) . . ?
C27 C31 C30 109.2(12) . . ?
C28 C27 C26 109.4(12) . . ?
C28 C27 C31 110.3(13) . . ?
C26 C27 C31 108.8(12) . . ?
C39 C40 C41 120.0 . . ?
C40 C39 P2 115.4(5) . . ?
C44 C39 P2 124.4(5) . . ?
C44 C39 C40 120.0 . . ?
C39 C44 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C42 C41 C40 120.0 . . ?
C32 C30 C29 109.1(12) . . ?
C32 C30 C31 108.6(13) . . ?
C29 C30 C31 109.4(12) . . ?
C60 C55 P3 118.2(7) . . ?
C60 C55 C56 120.0 . . ?
C56 C55 P3 121.4(6) . . ?
C59 C60 C55 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C57 C56 C55 120.0 . . ?
C45 C46 C47 117.1(15) . . ?
C45 C51 C52 113.0(13) . . ?
C50 C47 C46 107.6(13) . . ?
C53 C47 C46 107.3(14) . . ?
C53 C47 C50 105.6(13) . . ?
C49 C54 C52 114.5(14) . . ?
C62 C61 P3 123.3(5) . . ?
C62 C61 C66 120.0 . . ?
C66 C61 P3 116.7(6) . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C11 C12 C13 120.0 . . ?
C12 C11 P1 117.8(5) . . ?
C16 C11 P1 122.0(5) . . ?
C16 C11 C12 120.0 . . ?
C11 C16 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C14 C13 C12 120.0 . . ?
C47 C50 C49 114.7(13) . . ?
C51 C52 C54 109.1(13) . . ?
C53 C52 C51 106.1(13) . . ?
C53 C52 C54 109.3(14) . . ?
C47 C53 C52 111.7(14) . . ?

_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 0.117 -0.178 0.286 320.8 31.7 ?
2 0.117 0.178 0.786 320.8 32.2 ?
3 0.617 0.322 0.286 320.8 31.7 ?
4 0.617 0.678 0.786 320.8 32.2 ?

_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_7
_database_code_depnum_ccdc_archive 'CCDC 2006622'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-04-15
_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         'C84 H90 N3 P4 Pd Yb'
_chemical_formula_sum            'C84 H90 N3 P4 Pd Yb'
_chemical_formula_weight         1544.90
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   19.7393(19)
_cell_length_b                   16.2623(16)
_cell_length_c                   22.283(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7153.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4550
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3164
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60753
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.622
_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         0.923
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                13244
_reflns_number_total             16189
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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 (Sheldrick, 2015)'
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 5564 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(4)
_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     826
_refine_ls_number_reflns         16189
_refine_ls_number_restraints     2035
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.058
_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)+(0.0253P)²+1.5459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0751
_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
C51 \\sim C16 \\sim C84 \\sim C67 \\sim C11 \\sim C1 \\sim C33 \\sim C62 \\sim
C63 \\sim C79 \\sim C47 \\sim C45 \\sim C38 \\sim C41 \\sim C12 \\sim C44 \\sim
C46 \\sim C52 \\sim C83 \\sim C61 \\sim C72 \\sim C4 \\sim C56 \\sim C7 \\sim
C57 \\sim C55 \\sim C35 \\sim C34 \\sim C13 \\sim C66 \\sim C15 \\sim C29 \\sim
C60 \\sim C36 \\sim C9 \\sim C40 \\sim C14 \\sim C20 \\sim C24 \\sim C50 \\sim
C5 \\sim C43 \\sim C19 \\sim C37 \\sim C39 \\sim C23 \\sim C68 \\sim C54 \\sim
C64 \\sim C30 \\sim C26 \\sim C18 \\sim C69 \\sim C31 \\sim C73 \\sim C28 \\sim
C58 \\sim C25 \\sim C2 \\sim C10 \\sim C42 \\sim C65 \\sim C49 \\sim C27 \\sim
C22 \\sim C17 \\sim C80 \\sim C3 \\sim C32 \\sim C21 \\sim C8 \\sim C53 \\sim
C6 \\sim C48 \\sim C70 \\sim C71 \\sim C59 \\sim C78 \\sim C81 \\sim C82 \\sim
C77 \\sim C76 \\sim C74 \\sim C75: 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), C52(H52), C5(H5), C30(H30), C25(H25), C49(H49), C27(H27), C3(H3),
 C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C46(H46A,H46B), C4(H4A,H4B), C7(H7A,H7B), C29(H29A,H29B),
 C9(H9A,H9B), C24(H24A,H24B), C50(H50A,H50B), C54(H54A,H54B), C26(H26A,H26B),
 C31(H31A,H31B), C28(H28A,H28B), C2(H2A,H2B), C10(H10A,H10B), C32(H32A,H32B),
 C53(H53A,H53B), C6(H6A,H6B), C48(H48A,H48B)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C84(H84), C62(H62), C63(H63), C38(H38), C41(H41), C12(H12),
 C44(H44), C83(H83), C72(H72), C56(H56), C57(H57), C35(H35), C34(H34), C13(H13),
  C66(H66), C15(H15), C60(H60), C36(H36), C40(H40), C14(H14), C20(H20),
 C43(H43), C19(H19), C37(H37), C68(H68), C64(H64), C18(H18), C69(H69), C78(H78),
  C77(H77), C76(H76), C75(H75), C74(H74), C58(H58), C42(H42), C65(H65),
 C22(H22), C80(H80), C21(H21), C70(H70), C71(H71), C59(H59), C81(H81), C82(H82)
3.d Fitted hexagon refined as free rotating group:
 C73(C78,C77,C76,C75,C74)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.50507(2) 0.70676(2) 0.45210(2) 0.03092(6) Uani 1 1 d . . . . .
Pd1 Pd 0.48058(2) 0.84859(3) 0.51896(2) 0.03330(11) Uani 1 1 d . . . . .
P2 P 0.38526(7) 0.80740(10) 0.46462(7) 0.0348(4) Uani 1 1 d . . . . .
P3 P 0.58588(7) 0.85929(10) 0.46745(7) 0.0336(4) Uani 1 1 d . . . . .
P1 P 0.55607(8) 0.61448(10) 0.54711(8) 0.0388(4) Uani 1 1 d . . . . .
P4 P 0.47387(9) 0.90704(11) 0.61613(8) 0.0400(4) Uani 1 1 d . . . . .
N1 N 0.5255(3) 0.5770(3) 0.4827(2) 0.0381(12) Uani 1 1 d . . . . .
N3 N 0.5889(2) 0.7823(3) 0.4185(2) 0.0343(12) Uani 1 1 d . . . . .
C51 C 0.7067(4) 0.7714(5) 0.3748(3) 0.0474(15) Uani 1 1 d . U . . .
H51A H 0.719467 0.733720 0.406585 0.057 Uiso 1 1 calc R . . . .
H51B H 0.719075 0.826528 0.387172 0.057 Uiso 1 1 calc R . . . .
C16 C 0.6691(4) 0.5677(5) 0.6192(3) 0.0528(16) Uani 1 1 d . U . . .
H16 H 0.640782 0.573358 0.652326 0.063 Uiso 1 1 calc R . . . .
C84 C 0.5789(4) 0.8068(5) 0.6512(4) 0.0559(15) Uani 1 1 d . U . . .
H84 H 0.595182 0.817977 0.612945 0.067 Uiso 1 1 calc R . . . .
C67 C 0.3918(4) 0.9177(4) 0.6556(3) 0.0485(15) Uani 1 1 d . U . . .
C11 C 0.6428(3) 0.5770(4) 0.5621(3) 0.0455(14) Uani 1 1 d . U . . .
C1 C 0.5111(3) 0.4905(4) 0.4665(4) 0.0498(15) Uani 1 1 d . U . . .
C33 C 0.3044(3) 0.7781(4) 0.5008(3) 0.0441(14) Uani 1 1 d . U . . .
C62 C 0.6820(4) 0.9317(5) 0.5457(3) 0.0527(16) Uani 1 1 d . U . . .
H62 H 0.658509 0.980592 0.539561 0.063 Uiso 1 1 calc R . . . .
N2 N 0.4032(2) 0.7361(3) 0.4134(2) 0.0373(12) Uani 1 1 d . . . . .
C63 C 0.7353(4) 0.9294(5) 0.5856(3) 0.0636(19) Uani 1 1 d . U . . .
H63 H 0.747072 0.976509 0.606875 0.076 Uiso 1 1 calc R . . . .
C79 C 0.5211(4) 0.8433(5) 0.6696(3) 0.0508(15) Uani 1 1 d . U . . .
C47 C 0.6484(4) 0.7998(5) 0.2554(3) 0.0544(16) Uani 1 1 d . U . . .
H47 H 0.635581 0.837468 0.223015 0.065 Uiso 1 1 calc R . . . .
C45 C 0.6300(3) 0.7670(4) 0.3649(3) 0.0390(13) Uani 1 1 d . U . . .
C38 C 0.2449(3) 0.8244(5) 0.4986(3) 0.0510(15) Uani 1 1 d . U . . .
H38 H 0.243880 0.873468 0.477163 0.061 Uiso 1 1 calc R . . . .
C41 C 0.3805(4) 1.0033(5) 0.3480(4) 0.0670(19) Uani 1 1 d . U . . .
H41 H 0.391911 1.013055 0.308106 0.080 Uiso 1 1 calc R . . . .
C12 C 0.6858(3) 0.5659(4) 0.5144(4) 0.0515(15) Uani 1 1 d . U . . .
H12 H 0.668819 0.570897 0.475658 0.062 Uiso 1 1 calc R . . . .
C44 C 0.3457(3) 0.9734(4) 0.4663(3) 0.0491(16) Uani 1 1 d . U . . .
H44 H 0.334324 0.964640 0.506313 0.059 Uiso 1 1 calc R . . . .
C46 C 0.6099(3) 0.8232(4) 0.3131(3) 0.0452(14) Uani 1 1 d . U . . .
H46A H 0.620006 0.879748 0.323569 0.054 Uiso 1 1 calc R . . . .
H46B H 0.561552 0.818785 0.306139 0.054 Uiso 1 1 calc R . . . .
C52 C 0.7449(4) 0.7490(5) 0.3172(4) 0.0541(16) Uani 1 1 d . U . . .
H52 H 0.793799 0.753390 0.324329 0.065 Uiso 1 1 calc R . . . .
C83 C 0.6150(4) 0.7527(5) 0.6879(4) 0.0625(18) Uani 1 1 d . U . . .
H83 H 0.655165 0.729333 0.674289 0.075 Uiso 1 1 calc R . . . .
C61 C 0.6633(3) 0.8609(4) 0.5147(3) 0.0418(13) Uani 1 1 d . U . . .
C72 C 0.3784(4) 0.9732(5) 0.7001(4) 0.0581(16) Uani 1 1 d . U . . .
H72 H 0.410794 1.012473 0.709877 0.070 Uiso 1 1 calc R . . . .
C4 C 0.5027(4) 0.4875(5) 0.3984(4) 0.0574(17) Uani 1 1 d . U . . .
H4A H 0.544789 0.503891 0.379349 0.069 Uiso 1 1 calc R . . . .
H4B H 0.467821 0.526173 0.386324 0.069 Uiso 1 1 calc R . . . .
C56 C 0.6555(3) 0.9908(4) 0.4102(3) 0.0442(14) Uani 1 1 d . U . . .
H56 H 0.694327 0.958864 0.414446 0.053 Uiso 1 1 calc R . . . .
C7 C 0.4436(4) 0.4640(4) 0.4941(4) 0.0615(17) Uani 1 1 d . U . . .
H7A H 0.408503 0.502409 0.482017 0.074 Uiso 1 1 calc R . . . .
H7B H 0.447061 0.465820 0.537492 0.074 Uiso 1 1 calc R . . . .
C57 C 0.6604(4) 1.0673(4) 0.3830(4) 0.0549(17) Uani 1 1 d . U . . .
H57 H 0.701907 1.085669 0.368423 0.066 Uiso 1 1 calc R . . . .
C55 C 0.5942(3) 0.9608(4) 0.4311(3) 0.0410(14) Uani 1 1 d . U . . .
C35 C 0.2467(4) 0.6802(5) 0.5641(4) 0.0596(18) Uani 1 1 d . U . . .
H35 H 0.247373 0.631463 0.585892 0.072 Uiso 1 1 calc R . . . .
C34 C 0.3043(4) 0.7067(4) 0.5350(3) 0.0509(16) Uani 1 1 d . U . . .
H34 H 0.343962 0.676126 0.538446 0.061 Uiso 1 1 calc R . . . .
C13 C 0.7540(3) 0.5473(5) 0.5224(4) 0.0598(17) Uani 1 1 d . U . . .
H13 H 0.782309 0.540525 0.489354 0.072 Uiso 1 1 calc R . . . .
C66 C 0.6998(4) 0.7880(4) 0.5263(4) 0.0493(16) Uani 1 1 d . U . . .
H66 H 0.687622 0.739685 0.506697 0.059 Uiso 1 1 calc R . . . .
C15 C 0.7382(4) 0.5498(5) 0.6277(4) 0.0597(18) Uani 1 1 d . U . . .
H15 H 0.755724 0.545317 0.666328 0.072 Uiso 1 1 calc R . . . .
C29 C 0.3299(4) 0.6171(5) 0.3928(4) 0.0545(15) Uani 1 1 d . U . . .
H29A H 0.300847 0.628515 0.426908 0.065 Uiso 1 1 calc R . . . .
H29B H 0.367090 0.582959 0.406600 0.065 Uiso 1 1 calc R . . . .
C60 C 0.5387(4) 1.0104(5) 0.4260(4) 0.0594(17) Uani 1 1 d . U . . .
H60 H 0.497199 0.992207 0.440521 0.071 Uiso 1 1 calc R . . . .
C36 C 0.1882(4) 0.7257(5) 0.5609(4) 0.0636(19) Uani 1 1 d . U . . .
H36 H 0.149353 0.707785 0.580615 0.076 Uiso 1 1 calc R . . . .
C9 C 0.4169(4) 0.3760(5) 0.4056(4) 0.0672(18) Uani 1 1 d . U . . .
H9A H 0.404364 0.321341 0.392181 0.081 Uiso 1 1 calc R . . . .
H9B H 0.381587 0.413887 0.393360 0.081 Uiso 1 1 calc R . . . .
C40 C 0.3873(4) 0.9244(5) 0.3726(4) 0.0543(16) Uani 1 1 d . U . . .
H40 H 0.404997 0.882257 0.349098 0.065 Uiso 1 1 calc R . . . .
C14 C 0.7791(4) 0.5392(5) 0.5798(4) 0.0631(19) Uani 1 1 d . U . . .
H14 H 0.824581 0.526318 0.585532 0.076 Uiso 1 1 calc R . . . .
C20 C 0.4258(4) 0.5472(6) 0.7110(4) 0.079(2) Uani 1 1 d . U . . .
H20 H 0.398848 0.535818 0.744232 0.094 Uiso 1 1 calc R . . . .
C24 C 0.4005(4) 0.6793(5) 0.3131(3) 0.0527(15) Uani 1 1 d . U . . .
H24A H 0.439424 0.646470 0.324485 0.063 Uiso 1 1 calc R . . . .
H24B H 0.416914 0.730689 0.296512 0.063 Uiso 1 1 calc R . . . .
C50 C 0.6310(4) 0.7123(5) 0.2372(4) 0.0617(17) Uani 1 1 d . U . . .
H50A H 0.654624 0.697798 0.200587 0.074 Uiso 1 1 calc R . . . .
H50B H 0.582653 0.707503 0.230070 0.074 Uiso 1 1 calc R . . . .
C5 C 0.4832(4) 0.4007(5) 0.3772(5) 0.0672(18) Uani 1 1 d . U . . .
H5 H 0.478709 0.400091 0.333391 0.081 Uiso 1 1 calc R . . . .
C43 C 0.3404(3) 1.0523(4) 0.4411(4) 0.0613(18) Uani 1 1 d . U . . .
H43 H 0.325258 1.095905 0.464528 0.074 Uiso 1 1 calc R . . . .
C19 C 0.4732(4) 0.4919(6) 0.6940(4) 0.074(2) Uani 1 1 d . U . . .
H19 H 0.477969 0.442655 0.714698 0.089 Uiso 1 1 calc R . . . .
C37 C 0.1868(4) 0.7974(5) 0.5287(4) 0.0623(18) Uani 1 1 d . U . . .
H37 H 0.147199 0.828238 0.526785 0.075 Uiso 1 1 calc R . . . .
C39 C 0.3685(3) 0.9079(4) 0.4306(3) 0.0423(14) Uani 1 1 d . U . . .
C23 C 0.3577(3) 0.6970(4) 0.3685(3) 0.0452(14) Uani 1 1 d . U . . .
C68 C 0.3424(4) 0.8606(5) 0.6414(4) 0.0574(16) Uani 1 1 d . U . . .
H68 H 0.350424 0.821975 0.611472 0.069 Uiso 1 1 calc R . . . .
C54 C 0.7249(4) 0.8068(5) 0.2670(3) 0.0577(16) Uani 1 1 d . U . . .
H54A H 0.749649 0.792935 0.230811 0.069 Uiso 1 1 calc R . . . .
H54B H 0.736116 0.862889 0.277976 0.069 Uiso 1 1 calc R . . . .
C64 C 0.7715(4) 0.8575(6) 0.5943(4) 0.067(2) Uani 1 1 d . U . . .
H64 H 0.808874 0.857278 0.619673 0.080 Uiso 1 1 calc R . . . .
C30 C 0.2890(4) 0.5701(5) 0.3442(4) 0.0650(17) Uani 1 1 d . U . . .
H30 H 0.272032 0.518301 0.360884 0.078 Uiso 1 1 calc R . . . .
C26 C 0.2974(4) 0.7502(5) 0.3478(4) 0.0563(15) Uani 1 1 d . U . . .
H26A H 0.268545 0.762488 0.381861 0.068 Uiso 1 1 calc R . . . .
H26B H 0.314007 0.801749 0.331622 0.068 Uiso 1 1 calc R . . . .
C18 C 0.5145(4) 0.5093(5) 0.6453(4) 0.0616(18) Uani 1 1 d . U . . .
H18 H 0.547548 0.471712 0.633688 0.074 Uiso 1 1 calc R . . . .
C69 C 0.2813(4) 0.8606(5) 0.6713(4) 0.0680(19) Uani 1 1 d . U . . .
H69 H 0.247991 0.822645 0.661253 0.082 Uiso 1 1 calc R . . . .
C31 C 0.2305(4) 0.6241(5) 0.3270(4) 0.0705(18) Uani 1 1 d . U . . .
H31A H 0.203277 0.635840 0.362166 0.085 Uiso 1 1 calc R . . . .
H31B H 0.202142 0.595566 0.298118 0.085 Uiso 1 1 calc R . . . .
C73 C 0.5080(3) 1.0107(3) 0.6287(3) 0.0573(16) Uani 1 1 d . U . . .
C78 C 0.4789(3) 1.0742(4) 0.5959(3) 0.086(2) Uani 1 1 d G U . . .
H78 H 0.446697 1.062539 0.566605 0.103 Uiso 1 1 calc R . . . .
C77 C 0.4979(3) 1.1551(3) 0.6068(3) 0.101(3) Uani 1 1 d G U . . .
H77 H 0.478456 1.197607 0.584816 0.121 Uiso 1 1 calc R . . . .
C76 C 0.5460(4) 1.1725(3) 0.6505(3) 0.094(2) Uani 1 1 d G U . . .
H76 H 0.558750 1.226647 0.657833 0.113 Uiso 1 1 calc R . . . .
C75 C 0.5751(3) 1.1090(4) 0.6834(3) 0.096(2) Uani 1 1 d G U . . .
H75 H 0.607286 1.120620 0.712637 0.115 Uiso 1 1 calc R . . . .
C74 C 0.5561(3) 1.0281(3) 0.6725(3) 0.0783(19) Uani 1 1 d G U . . .
H74 H 0.575528 0.985551 0.694427 0.094 Uiso 1 1 calc R . . . .
C28 C 0.2994(4) 0.6867(5) 0.2469(4) 0.0666(18) Uani 1 1 d . U . . .
H28A H 0.315757 0.737754 0.229782 0.080 Uiso 1 1 calc R . . . .
H28B H 0.272839 0.658512 0.216611 0.080 Uiso 1 1 calc R . . . .
C58 C 0.6046(4) 1.1149(5) 0.3776(4) 0.0672(19) Uani 1 1 d . U . . .
H58 H 0.607472 1.166165 0.359325 0.081 Uiso 1 1 calc R . . . .
C25 C 0.3596(4) 0.6331(5) 0.2648(4) 0.0619(17) Uani 1 1 d . U . . .
H25 H 0.388144 0.621991 0.229725 0.074 Uiso 1 1 calc R . . . .
C2 C 0.5659(4) 0.4294(4) 0.4846(4) 0.0666(17) Uani 1 1 d . U . . .
H2A H 0.572109 0.430499 0.527811 0.080 Uiso 1 1 calc R . . . .
H2B H 0.608537 0.444106 0.465849 0.080 Uiso 1 1 calc R . . . .
C10 C 0.4782(5) 0.3182(5) 0.4917(5) 0.082(2) Uani 1 1 d . U . . .
H10A H 0.482720 0.317660 0.535057 0.098 Uiso 1 1 calc R . . . .
H10B H 0.465826 0.263179 0.478904 0.098 Uiso 1 1 calc R . . . .
C42 C 0.3571(4) 1.0654(5) 0.3831(5) 0.0681(19) Uani 1 1 d . U . . .
H42 H 0.352387 1.117857 0.366876 0.082 Uiso 1 1 calc R . . . .
C65 C 0.7527(4) 0.7871(5) 0.5658(4) 0.0620(19) Uani 1 1 d . U . . .
H65 H 0.775820 0.738370 0.573285 0.074 Uiso 1 1 calc R . . . .
C49 C 0.6522(4) 0.6544(5) 0.2881(4) 0.0590(16) Uani 1 1 d . U . . .
H49 H 0.641103 0.597725 0.276851 0.071 Uiso 1 1 calc R . . . .
C27 C 0.2560(4) 0.7049(5) 0.2995(4) 0.0648(18) Uani 1 1 d . U . . .
H27 H 0.217418 0.738811 0.287174 0.078 Uiso 1 1 calc R . . . .
C22 C 0.4573(4) 0.6366(5) 0.6322(4) 0.0589(17) Uani 1 1 d . U . . .
H22 H 0.451187 0.685669 0.611441 0.071 Uiso 1 1 calc R . . . .
C17 C 0.5071(3) 0.5824(5) 0.6137(3) 0.0491(15) Uani 1 1 d . U . . .
C80 C 0.4993(4) 0.8264(6) 0.7272(4) 0.0695(18) Uani 1 1 d . U . . .
H80 H 0.460409 0.851625 0.741935 0.083 Uiso 1 1 calc R . . . .
C3 C 0.5441(4) 0.3412(4) 0.4643(5) 0.0743(19) Uani 1 1 d . U . . .
H3 H 0.578765 0.301508 0.476755 0.089 Uiso 1 1 calc R . . . .
C32 C 0.3332(4) 0.5527(5) 0.2910(4) 0.0670(18) Uani 1 1 d . U . . .
H32A H 0.307366 0.523342 0.260768 0.080 Uiso 1 1 calc R . . . .
H32B H 0.370959 0.518391 0.303022 0.080 Uiso 1 1 calc R . . . .
C21 C 0.4164(4) 0.6192(6) 0.6808(4) 0.076(2) Uani 1 1 d . U . . .
H21 H 0.383054 0.656040 0.692757 0.092 Uiso 1 1 calc R . . . .
C8 C 0.4234(4) 0.3767(5) 0.4744(4) 0.0685(18) Uani 1 1 d . U . . .
H8 H 0.380418 0.360681 0.493054 0.082 Uiso 1 1 calc R . . . .
C53 C 0.7275(4) 0.6609(5) 0.2995(4) 0.0602(17) Uani 1 1 d . U . . .
H53A H 0.752335 0.645668 0.263626 0.072 Uiso 1 1 calc R . . . .
H53B H 0.740468 0.623564 0.331497 0.072 Uiso 1 1 calc R . . . .
C6 C 0.5383(5) 0.3402(5) 0.3965(5) 0.0762(19) Uani 1 1 d . U . . .
H6A H 0.527011 0.285314 0.382781 0.091 Uiso 1 1 calc R . . . .
H6B H 0.581307 0.355828 0.378645 0.091 Uiso 1 1 calc R . . . .
C48 C 0.6140(4) 0.6769(5) 0.3456(3) 0.0514(15) Uani 1 1 d . U . . .
H48A H 0.627003 0.639533 0.377518 0.062 Uiso 1 1 calc R . . . .
H48B H 0.565668 0.671052 0.339003 0.062 Uiso 1 1 calc R . . . .
C70 C 0.2700(4) 0.9170(5) 0.7161(4) 0.069(2) Uani 1 1 d . U . . .
H70 H 0.228875 0.917028 0.736491 0.083 Uiso 1 1 calc R . . . .
C71 C 0.3182(4) 0.9721(5) 0.7304(4) 0.0638(19) Uani 1 1 d . U . . .
H71 H 0.310468 1.009676 0.761089 0.077 Uiso 1 1 calc R . . . .
C59 C 0.5431(5) 1.0868(5) 0.3997(4) 0.0734(19) Uani 1 1 d . U . . .
H59 H 0.504724 1.119709 0.396695 0.088 Uiso 1 1 calc R . . . .
C81 C 0.5346(5) 0.7729(6) 0.7626(4) 0.083(2) Uani 1 1 d . U . . .
H81 H 0.519244 0.762553 0.801359 0.099 Uiso 1 1 calc R . . . .
C82 C 0.5913(4) 0.7343(5) 0.7432(4) 0.069(2) Uani 1 1 d . U . . .
H82 H 0.613480 0.696175 0.767299 0.083 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
Yb1 Pd1 2.7879(6) . ?
Yb1 P2 2.8895(15) . ?
Yb1 P3 2.9689(15) . ?
Yb1 P1 2.7836(18) . ?
Yb1 N1 2.254(5) . ?
Yb1 N3 2.194(5) . ?
Yb1 N2 2.240(5) . ?
Pd1 P2 2.3357(15) . ?
Pd1 P3 2.3808(15) . ?
Pd1 P4 2.3686(18) . ?
P2 C33 1.849(7) . ?
P2 N2 1.665(5) . ?
P2 C39 1.832(7) . ?
P3 N3 1.662(5) . ?
P3 C61 1.855(6) . ?
P3 C55 1.846(7) . ?
P1 N1 1.672(6) . ?
P1 C11 1.847(7) . ?
P1 C17 1.846(8) . ?
P4 C67 1.852(7) . ?
P4 C79 1.834(8) . ?
P4 C73 1.836(4) . ?
N1 C1 1.480(8) . ?
N3 C45 1.464(8) . ?
C51 C45 1.531(9) . ?
C51 C52 1.533(10) . ?
C16 C11 1.383(10) . ?
C16 C15 1.409(10) . ?
C84 C79 1.350(10) . ?
C84 C83 1.396(11) . ?
C67 C72 1.365(10) . ?
C67 C68 1.384(10) . ?
C11 C12 1.371(10) . ?
C1 C4 1.528(14) . ?
C1 C7 1.530(10) . ?
C1 C2 1.523(9) . ?
C33 C38 1.397(9) . ?
C33 C34 1.390(9) . ?
C62 C63 1.378(10) . ?
C62 C61 1.394(9) . ?
N2 C23 1.486(8) . ?
C63 C64 1.384(11) . ?
C79 C80 1.381(12) . ?
C47 C46 1.542(9) . ?
C47 C50 1.519(10) . ?
C47 C54 1.535(10) . ?
C45 C46 1.524(9) . ?
C45 C48 1.559(9) . ?
C38 C37 1.398(10) . ?
C41 C40 1.403(10) . ?
C41 C42 1.359(12) . ?
C12 C13 1.392(9) . ?
C44 C43 1.406(10) . ?
C44 C39 1.402(9) . ?
C52 C54 1.514(11) . ?
C52 C53 1.525(10) . ?
C83 C82 1.351(11) . ?
C61 C66 1.412(9) . ?
C72 C71 1.367(10) . ?
C4 C5 1.538(11) . ?
C56 C57 1.387(9) . ?
C56 C55 1.386(8) . ?
C7 C8 1.539(10) . ?
C57 C58 1.352(10) . ?
C55 C60 1.365(9) . ?
C35 C34 1.378(10) . ?
C35 C36 1.373(11) . ?
C13 C14 1.379(11) . ?
C66 C65 1.366(10) . ?
C15 C14 1.350(11) . ?
C29 C23 1.511(10) . ?
C29 C30 1.553(10) . ?
C60 C59 1.377(10) . ?
C36 C37 1.370(10) . ?
C9 C5 1.508(12) . ?
C9 C8 1.538(12) . ?
C40 C39 1.372(10) . ?
C20 C19 1.352(11) . ?
C20 C21 1.363(12) . ?
C24 C23 1.524(10) . ?
C24 C25 1.541(10) . ?
C50 C49 1.531(11) . ?
C5 C6 1.529(11) . ?
C43 C42 1.351(12) . ?
C19 C18 1.387(12) . ?
C23 C26 1.543(9) . ?
C68 C69 1.377(10) . ?
C64 C65 1.360(11) . ?
C30 C31 1.500(11) . ?
C30 C32 1.499(11) . ?
C26 C27 1.538(10) . ?
C18 C17 1.390(11) . ?
C69 C70 1.372(11) . ?
C31 C27 1.534(12) . ?
C73 C78 1.3900 . ?
C73 C74 1.3900 . ?
C78 C77 1.3900 . ?
C77 C76 1.3900 . ?
C76 C75 1.3900 . ?
C75 C74 1.3900 . ?
C28 C25 1.526(11) . ?
C28 C27 1.482(12) . ?
C58 C59 1.387(11) . ?
C25 C32 1.523(11) . ?
C2 C3 1.565(10) . ?
C10 C3 1.486(13) . ?
C10 C8 1.491(12) . ?
C49 C53 1.513(11) . ?
C49 C48 1.532(10) . ?
C22 C17 1.383(10) . ?
C22 C21 1.379(11) . ?
C80 C81 1.367(12) . ?
C3 C6 1.515(14) . ?
C70 C71 1.346(11) . ?
C81 C82 1.354(12) . ?

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 P2 48.54(3) . . ?
Pd1 Yb1 P3 48.73(3) . . ?
P2 Yb1 P3 87.45(4) . . ?
P1 Yb1 Pd1 95.87(4) . . ?
P1 Yb1 P2 121.87(5) . . ?
P1 Yb1 P3 99.70(5) . . ?
N1 Yb1 Pd1 130.09(14) . . ?
N1 Yb1 P2 130.35(13) . . ?
N1 Yb1 P3 130.64(14) . . ?
N1 Yb1 P1 36.92(14) . . ?
N3 Yb1 Pd1 81.37(13) . . ?
N3 Yb1 P2 109.47(13) . . ?
N3 Yb1 P3 33.47(13) . . ?
N3 Yb1 P1 106.79(13) . . ?
N3 Yb1 N1 119.52(18) . . ?
N3 Yb1 N2 115.27(19) . . ?
N2 Yb1 Pd1 82.75(13) . . ?
N2 Yb1 P2 35.07(13) . . ?
N2 Yb1 P3 110.42(14) . . ?
N2 Yb1 P1 137.09(14) . . ?
N2 Yb1 N1 118.45(19) . . ?
P2 Pd1 Yb1 68.00(4) . . ?
P2 Pd1 P3 118.32(6) . . ?
P2 Pd1 P4 122.96(6) . . ?
P3 Pd1 Yb1 69.60(4) . . ?
P4 Pd1 Yb1 146.12(5) . . ?
P4 Pd1 P3 117.40(6) . . ?
Pd1 P2 Yb1 63.46(4) . . ?
C33 P2 Yb1 127.0(2) . . ?
C33 P2 Pd1 122.9(2) . . ?
N2 P2 Yb1 50.61(17) . . ?
N2 P2 Pd1 112.58(18) . . ?
N2 P2 C33 107.6(3) . . ?
N2 P2 C39 112.1(3) . . ?
C39 P2 Yb1 127.9(2) . . ?
C39 P2 Pd1 96.0(2) . . ?
C39 P2 C33 104.7(3) . . ?
Pd1 P3 Yb1 61.66(4) . . ?
N3 P3 Yb1 46.73(16) . . ?
N3 P3 Pd1 107.05(17) . . ?
N3 P3 C61 110.7(3) . . ?
N3 P3 C55 112.5(3) . . ?
C61 P3 Yb1 121.3(2) . . ?
C61 P3 Pd1 116.5(2) . . ?
C55 P3 Yb1 138.1(2) . . ?
C55 P3 Pd1 110.8(2) . . ?
C55 P3 C61 99.3(3) . . ?
N1 P1 Yb1 54.04(18) . . ?
N1 P1 C11 111.7(3) . . ?
N1 P1 C17 113.4(3) . . ?
C11 P1 Yb1 130.6(2) . . ?
C17 P1 Yb1 125.0(2) . . ?
C17 P1 C11 104.3(3) . . ?
C67 P4 Pd1 121.4(2) . . ?
C79 P4 Pd1 109.8(3) . . ?
C79 P4 C67 100.9(3) . . ?
C79 P4 C73 103.5(3) . . ?
C73 P4 Pd1 119.2(2) . . ?
C73 P4 C67 99.3(3) . . ?
P1 N1 Yb1 89.0(2) . . ?
C1 N1 Yb1 141.5(4) . . ?
C1 N1 P1 128.6(5) . . ?
P3 N3 Yb1 99.8(2) . . ?
C45 N3 Yb1 126.9(4) . . ?
C45 N3 P3 133.1(4) . . ?
C45 C51 C52 110.8(6) . . ?
C11 C16 C15 120.7(7) . . ?
C79 C84 C83 122.1(8) . . ?
C72 C67 P4 125.2(6) . . ?
C72 C67 C68 118.2(7) . . ?
C68 C67 P4 116.4(6) . . ?
C16 C11 P1 123.3(6) . . ?
C12 C11 P1 118.5(5) . . ?
C12 C11 C16 117.8(6) . . ?
N1 C1 C4 107.0(6) . . ?
N1 C1 C7 109.6(6) . . ?
N1 C1 C2 114.9(5) . . ?
C4 C1 C7 107.2(6) . . ?
C2 C1 C4 108.7(7) . . ?
C2 C1 C7 109.2(7) . . ?
C38 C33 P2 124.9(5) . . ?
C34 C33 P2 117.1(5) . . ?
C34 C33 C38 117.9(6) . . ?
C63 C62 C61 120.0(7) . . ?
P2 N2 Yb1 94.3(2) . . ?
C23 N2 Yb1 135.2(4) . . ?
C23 N2 P2 129.1(4) . . ?
C62 C63 C64 120.5(8) . . ?
C84 C79 P4 118.8(6) . . ?
C84 C79 C80 117.3(8) . . ?
C80 C79 P4 123.9(6) . . ?
C50 C47 C46 110.0(6) . . ?
C50 C47 C54 109.8(6) . . ?
C54 C47 C46 109.0(6) . . ?
N3 C45 C51 114.9(5) . . ?
N3 C45 C46 111.8(5) . . ?
N3 C45 C48 105.8(5) . . ?
C51 C45 C48 106.5(6) . . ?
C46 C45 C51 109.8(6) . . ?
C46 C45 C48 107.6(6) . . ?
C33 C38 C37 120.3(7) . . ?
C42 C41 C40 119.2(8) . . ?
C11 C12 C13 122.0(8) . . ?
C39 C44 C43 119.4(7) . . ?
C45 C46 C47 110.8(6) . . ?
C54 C52 C51 110.0(6) . . ?
C54 C52 C53 109.5(7) . . ?
C53 C52 C51 109.2(6) . . ?
C82 C83 C84 119.8(8) . . ?
C62 C61 P3 120.8(5) . . ?
C62 C61 C66 117.9(6) . . ?
C66 C61 P3 120.8(5) . . ?
C67 C72 C71 121.2(7) . . ?
C1 C4 C5 111.2(7) . . ?
C55 C56 C57 121.6(7) . . ?
C1 C7 C8 111.7(7) . . ?
C58 C57 C56 119.7(7) . . ?
C56 C55 P3 122.7(5) . . ?
C60 C55 P3 119.6(5) . . ?
C60 C55 C56 117.7(6) . . ?
C36 C35 C34 120.1(8) . . ?
C35 C34 C33 121.4(7) . . ?
C14 C13 C12 119.1(8) . . ?
C65 C66 C61 121.1(7) . . ?
C14 C15 C16 120.0(8) . . ?
C23 C29 C30 111.2(6) . . ?
C55 C60 C59 121.3(7) . . ?
C37 C36 C35 120.1(7) . . ?
C5 C9 C8 110.2(7) . . ?
C39 C40 C41 121.4(7) . . ?
C15 C14 C13 120.5(7) . . ?
C19 C20 C21 121.7(8) . . ?
C23 C24 C25 111.6(6) . . ?
C47 C50 C49 108.5(6) . . ?
C9 C5 C4 109.4(7) . . ?
C9 C5 C6 109.2(8) . . ?
C6 C5 C4 109.0(7) . . ?
C42 C43 C44 120.6(8) . . ?
C20 C19 C18 119.5(9) . . ?
C36 C37 C38 120.2(7) . . ?
C44 C39 P2 120.1(5) . . ?
C40 C39 P2 120.9(6) . . ?
C40 C39 C44 118.3(6) . . ?
N2 C23 C29 110.2(6) . . ?
N2 C23 C24 107.0(5) . . ?
N2 C23 C26 115.4(6) . . ?
C29 C23 C24 109.2(6) . . ?
C29 C23 C26 108.0(6) . . ?
C24 C23 C26 106.9(6) . . ?
C69 C68 C67 120.4(7) . . ?
C52 C54 C47 109.6(6) . . ?
C65 C64 C63 120.3(7) . . ?
C31 C30 C29 106.9(7) . . ?
C32 C30 C29 110.0(6) . . ?
C32 C30 C31 110.8(8) . . ?
C27 C26 C23 110.6(6) . . ?
C19 C18 C17 120.5(8) . . ?
C70 C69 C68 119.7(8) . . ?
C30 C31 C27 110.5(7) . . ?
C78 C73 P4 116.8(3) . . ?
C78 C73 C74 120.0 . . ?
C74 C73 P4 123.0(3) . . ?
C77 C78 C73 120.0 . . ?
C78 C77 C76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C74 C73 120.0 . . ?
C27 C28 C25 111.0(7) . . ?
C57 C58 C59 119.6(7) . . ?
C28 C25 C24 108.1(7) . . ?
C32 C25 C24 109.3(7) . . ?
C32 C25 C28 108.9(7) . . ?
C1 C2 C3 109.1(6) . . ?
C3 C10 C8 111.6(8) . . ?
C43 C42 C41 121.1(8) . . ?
C64 C65 C66 120.1(8) . . ?
C50 C49 C48 109.7(6) . . ?
C53 C49 C50 110.6(7) . . ?
C53 C49 C48 109.0(7) . . ?
C31 C27 C26 107.8(7) . . ?
C28 C27 C26 110.0(7) . . ?
C28 C27 C31 109.5(7) . . ?
C21 C22 C17 121.2(8) . . ?
C18 C17 P1 126.4(6) . . ?
C22 C17 P1 115.6(6) . . ?
C22 C17 C18 118.0(7) . . ?
C81 C80 C79 120.3(8) . . ?
C10 C3 C2 110.6(7) . . ?
C10 C3 C6 110.0(8) . . ?
C6 C3 C2 108.6(7) . . ?
C30 C32 C25 109.9(7) . . ?
C20 C21 C22 119.0(8) . . ?
C9 C8 C7 108.2(7) . . ?
C10 C8 C7 109.1(7) . . ?
C10 C8 C9 108.3(8) . . ?
C49 C53 C52 109.3(6) . . ?
C3 C6 C5 109.1(8) . . ?
C49 C48 C45 110.8(6) . . ?
C71 C70 C69 120.1(8) . . ?
C70 C71 C72 120.4(8) . . ?
C60 C59 C58 120.2(8) . . ?
C82 C81 C80 122.1(9) . . ?
C83 C82 C81 118.4(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2006623'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-11-26
_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 H78 N3 P3 Pd'
_chemical_formula_sum            'C66 H78 N3 P3 Pd'
_chemical_formula_weight         1112.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.3117(5)
_cell_length_b                   13.1850(6)
_cell_length_c                   23.7630(12)
_cell_angle_alpha                105.848(2)
_cell_angle_beta                 95.818(2)
_cell_angle_gamma                104.347(2)
_cell_volume                     3248.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.239
_cell_measurement_theta_min      2.846
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0932 before and 0.0604 after correction. The Ratio of minimum to maximum transmission is 0.7073. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64218
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         2.824
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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                10284
_reflns_number_total             14923
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         14923
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.014
_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)+(0.0619P)²+4.8356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C7AA-C5AA
 1.54 with sigma of 0.001
 C9AA-C7AA
 1.54 with sigma of 0.001
 C2AA-C1AA = C5AA-C3AA = C9AA-C4AA
 1.54 with sigma of 0.005
 C2AA-C0BA = C9AA-C0BA = C6AA-C2AA
 1.54 with sigma of 0.001
 C9AA-C0BA = C2AA-C0BA
 1.54 with sigma of 0.0005
 C6AA-C5AA
 1.54 with sigma of 0.001
 C1AA-C0AA = C3AA-C0AA
 1.54 with sigma of 0.01
 C5AB-C3AB = C6AB-C5AB = C6AB-C2AB = C2AB-C1AB = C9AB-C4AB
 1.54 with sigma of 0.001
 C2AB-C0BB = C9AB-C0BB = C9AB-C7AB = C7AB-C5AB = C6AB-C5AB = C6AB-C2AB
 1.54 with sigma of 0.001
 C0AA-C5AB
 2.52 with sigma of 0.01
 C0AA-C9AB
 2.52 with sigma of 0.01
 C0AA-C2AB
 2.52 with sigma of 0.01
 C4AB-C7AB
 2.52 with sigma of 0.01
 C2AB-C5AB
 2.52 with sigma of 0.01
 C4AB-C0AA \\sim C4AA-C0AA \\sim C3AB-C0AA \\sim C3AA-C0AA \\sim C1AB-C0AA
\\sim C1AA-C0AA
 with sigma of 0.02
 C5AB-C3AB \\sim C5AA-C3AA \\sim C2AB-C1AB \\sim C2AA-C1AA \\sim C9AB-C4AB
\\sim C9AA-C4AA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C9AA) \\sim Ueq, Uanis(C0BA) \\sim Ueq, Uanis(C5AA) \\sim Ueq,
Uanis(C6AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C0AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq,
Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C9AA) \\sim Ueq,
Uanis(C0BA) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C7AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C0AA, C1AB, C4AB, C2AB, C3AB, C9AB, C0BB, C5AB, C6AB, C7AB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C1AB)=Sof(H1AC)=Sof(H1AD)=Sof(C4AB)=Sof(H4AC)=Sof(H4AD)=Sof(C2AB)=
 Sof(H2AB)=Sof(C3AB)=Sof(H3AC)=Sof(H3AD)=Sof(C9AB)=Sof(H9AB)=Sof(C0BB)=
 Sof(H0BC)=Sof(H0BD)=Sof(C5AB)=Sof(H5AB)=Sof(C6AB)=Sof(H6AC)=Sof(H6AD)=
 Sof(C7AB)=Sof(H7AC)=Sof(H7AD)=1-FVAR(1)
 Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(C2AA)=
 Sof(H2AA)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(C9AA)=Sof(H9AA)=Sof(C0BA)=
 Sof(H0BA)=Sof(H0BB)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=Sof(H6AA)=Sof(H6AB)=
 Sof(C7AA)=Sof(H7AA)=Sof(H7AB)=FVAR(1)
6.a Riding coordinates:
 N005(H005), N006(H006), N007(H007)
6.b Ternary CH refined with riding coordinates:
 C39(H39), C42(H42), C44(H44), C48(H48), C50(H50), C55(H55), C2AA(H2AA),
 C9AA(H9AA), C5AA(H5AA), C2AB(H2AB), C9AB(H9AB), C5AB(H5AB)
6.c Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,
 H45B), C46(H46A,H46B), C47(H47A,H47B), C49(H49A,H49B), C51(H51A,H51B),
 C52(H52A,H52B), C54(H54A,H54B), C56(H56A,H56B), C1AA(H1AA,H1AB), C4AA(H4AA,
 H4AB), C3AA(H3AA,H3AB), C0BA(H0BA,H0BB), C6AA(H6AA,H6AB), C7AA(H7AA,H7AB),
 C1AB(H1AC,H1AD), C4AB(H4AC,H4AD), C3AB(H3AC,H3AD), C0BB(H0BC,H0BD), C6AB(H6AC,
 H6AD), C7AB(H7AC,H7AD)
6.d 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), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   mixed
_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
Pd01 Pd 0.50972(3) 0.37013(2) 0.71055(2) 0.03734(9) Uani 1 1 d . . . . .
P002 P 0.60294(9) 0.26020(8) 0.64717(4) 0.0384(2) Uani 1 1 d . . . . .
P003 P 0.53417(10) 0.55611(7) 0.72674(4) 0.0404(2) Uani 1 1 d . . . . .
P004 P 0.37324(9) 0.29164(8) 0.76459(4) 0.0409(2) Uani 1 1 d . . . . .
N005 N 0.5103(3) 0.1594(3) 0.58692(15) 0.0468(8) Uani 1 1 d . . . . .
H005 H 0.556096 0.132279 0.563831 0.056 Uiso 1 1 d R . . . .
N006 N 0.4239(3) 0.2765(3) 0.83004(16) 0.0551(9) Uani 1 1 d . . . . .
H006 H 0.367663 0.282665 0.851521 0.066 Uiso 1 1 d R . . . .
N007 N 0.4920(3) 0.6157(2) 0.79054(14) 0.0478(8) Uani 1 1 d . . . . .
H007 H 0.502220 0.576665 0.813303 0.057 Uiso 1 1 d R . . . .
C1 C 0.6752(4) 0.1765(3) 0.68149(18) 0.0463(9) Uani 1 1 d . . . . .
C2 C 0.7923(5) 0.2241(5) 0.7179(2) 0.0668(13) Uani 1 1 d . . . . .
H2 H 0.835476 0.296358 0.721980 0.080 Uiso 1 1 calc R . . . .
C3 C 0.8446(6) 0.1650(7) 0.7478(3) 0.092(2) Uani 1 1 d . . . . .
H3 H 0.922310 0.197995 0.771971 0.110 Uiso 1 1 calc R . . . .
C4 C 0.7834(8) 0.0587(7) 0.7421(3) 0.098(2) Uani 1 1 d . . . . .
H4 H 0.819450 0.019036 0.762043 0.117 Uiso 1 1 calc R . . . .
C5 C 0.6695(7) 0.0113(5) 0.7072(3) 0.0855(18) Uani 1 1 d . . . . .
H5 H 0.627203 -0.060754 0.703976 0.103 Uiso 1 1 calc R . . . .
C6 C 0.6148(5) 0.0684(4) 0.6761(2) 0.0609(12) Uani 1 1 d . . . . .
H6 H 0.537465 0.033778 0.651737 0.073 Uiso 1 1 calc R . . . .
C7 C 0.7360(4) 0.3226(3) 0.61550(18) 0.0460(9) Uani 1 1 d . . . . .
C8 C 0.7655(4) 0.4311(4) 0.6200(2) 0.0621(12) Uani 1 1 d . . . . .
H8 H 0.719871 0.474338 0.639973 0.075 Uiso 1 1 calc R . . . .
C9 C 0.8630(6) 0.4793(5) 0.5951(3) 0.0863(18) Uani 1 1 d . . . . .
H9 H 0.882052 0.553848 0.598743 0.104 Uiso 1 1 calc R . . . .
C10 C 0.9297(5) 0.4164(6) 0.5657(3) 0.0820(16) Uani 1 1 d . . . . .
H10 H 0.995672 0.448200 0.549773 0.098 Uiso 1 1 calc R . . . .
C11 C 0.9000(5) 0.3069(6) 0.5594(3) 0.0911(19) Uani 1 1 d . . . . .
H11 H 0.944355 0.263702 0.538300 0.109 Uiso 1 1 calc R . . . .
C12 C 0.8042(5) 0.2597(4) 0.5842(3) 0.0741(15) Uani 1 1 d . . . . .
H12 H 0.785110 0.184941 0.579952 0.089 Uiso 1 1 calc R . . . .
C13 C 0.6930(4) 0.6413(3) 0.73056(17) 0.0438(9) Uani 1 1 d . . . . .
C14 C 0.7245(4) 0.7236(3) 0.70456(19) 0.0528(10) Uani 1 1 d . . . . .
H14 H 0.662320 0.740433 0.683340 0.063 Uiso 1 1 calc R . . . .
C15 C 0.8471(5) 0.7816(4) 0.7096(2) 0.0714(14) Uani 1 1 d . . . . .
H15 H 0.866765 0.837063 0.691987 0.086 Uiso 1 1 calc R . . . .
C16 C 0.9401(5) 0.7570(5) 0.7406(3) 0.0802(16) Uani 1 1 d . . . . .
H16 H 1.022589 0.795819 0.743992 0.096 Uiso 1 1 calc R . . . .
C17 C 0.9108(5) 0.6753(5) 0.7665(3) 0.0849(17) Uani 1 1 d . . . . .
H17 H 0.973273 0.659221 0.788000 0.102 Uiso 1 1 calc R . . . .
C18 C 0.7885(5) 0.6171(4) 0.7606(2) 0.0642(12) Uani 1 1 d . . . . .
H18 H 0.769620 0.560219 0.777305 0.077 Uiso 1 1 calc R . . . .
C19 C 0.4420(4) 0.5862(3) 0.66892(18) 0.0481(9) Uani 1 1 d . . . . .
C20 C 0.3306(5) 0.6098(4) 0.6784(2) 0.0664(12) Uani 1 1 d . U . . .
H20 H 0.306782 0.616175 0.715218 0.080 Uiso 1 1 calc R . . . .
C21 C 0.2546(6) 0.6240(5) 0.6325(3) 0.0917(18) Uani 1 1 d . U . . .
H21 H 0.180846 0.640435 0.639104 0.110 Uiso 1 1 calc R . . . .
C22 C 0.2885(7) 0.6137(5) 0.5777(3) 0.096(2) Uani 1 1 d . U . . .
H22 H 0.238191 0.624179 0.547574 0.116 Uiso 1 1 calc R . . . .
C23 C 0.3960(6) 0.5881(4) 0.5674(3) 0.0823(17) Uani 1 1 d . U . . .
H23 H 0.417781 0.579973 0.530024 0.099 Uiso 1 1 calc R . . . .
C24 C 0.4727(5) 0.5743(3) 0.6124(2) 0.0607(12) Uani 1 1 d . . . . .
H24 H 0.545556 0.556944 0.604905 0.073 Uiso 1 1 calc R . . . .
C25 C 0.2531(4) 0.3620(3) 0.77993(19) 0.0486(9) Uani 1 1 d . . . . .
C26 C 0.1958(4) 0.3908(4) 0.7353(2) 0.0643(12) Uani 1 1 d . . . . .
H26 H 0.219385 0.375664 0.698280 0.077 Uiso 1 1 calc R . . . .
C27 C 0.1024(5) 0.4427(5) 0.7450(3) 0.0850(18) Uani 1 1 d . . . . .
H27 H 0.062422 0.460141 0.714366 0.102 Uiso 1 1 calc R . . . .
C28 C 0.0704(6) 0.4676(5) 0.8004(3) 0.0916(19) Uani 1 1 d . . . . .
H28 H 0.008573 0.502312 0.807034 0.110 Uiso 1 1 calc R . . . .
C29 C 0.1273(6) 0.4425(5) 0.8450(3) 0.0917(19) Uani 1 1 d . . . . .
H29 H 0.105967 0.461219 0.882511 0.110 Uiso 1 1 calc R . . . .
C30 C 0.2181(5) 0.3885(4) 0.8352(2) 0.0692(13) Uani 1 1 d . . . . .
H30 H 0.255720 0.369904 0.866070 0.083 Uiso 1 1 calc R . . . .
C31 C 0.2754(4) 0.1491(3) 0.72719(18) 0.0495(10) Uani 1 1 d . . . . .
C32 C 0.1528(4) 0.1200(4) 0.7009(2) 0.0642(12) Uani 1 1 d . . . . .
H32 H 0.112424 0.174248 0.703989 0.077 Uiso 1 1 calc R . . . .
C33 C 0.0881(6) 0.0113(5) 0.6696(3) 0.0880(18) Uani 1 1 d . . . . .
H33 H 0.005325 -0.006648 0.652054 0.106 Uiso 1 1 calc R . . . .
C34 C 0.1459(7) -0.0689(5) 0.6648(3) 0.101(2) Uani 1 1 d . . . . .
H34 H 0.103148 -0.141484 0.643270 0.122 Uiso 1 1 calc R . . . .
C35 C 0.2678(7) -0.0424(4) 0.6919(3) 0.096(2) Uani 1 1 d . . . . .
H35 H 0.306977 -0.097292 0.689500 0.115 Uiso 1 1 calc R . . . .
C36 C 0.3315(5) 0.0656(4) 0.7226(3) 0.0709(14) Uani 1 1 d . . . . .
H36 H 0.413939 0.082831 0.740589 0.085 Uiso 1 1 calc R . . . .
C37 C 0.5203(4) 0.7297(3) 0.83096(18) 0.0520(10) Uani 1 1 d . . . . .
C38 C 0.4227(6) 0.7292(4) 0.8708(3) 0.0811(17) Uani 1 1 d . . . . .
H38A H 0.425012 0.676079 0.891964 0.097 Uiso 1 1 calc R . . . .
H38B H 0.340877 0.707432 0.846639 0.097 Uiso 1 1 calc R . . . .
C39 C 0.4474(7) 0.8452(5) 0.9162(3) 0.098(2) Uani 1 1 d . . . . .
H39 H 0.383935 0.844125 0.941418 0.117 Uiso 1 1 calc R . . . .
C40 C 0.4402(7) 0.9260(5) 0.8805(3) 0.106(2) Uani 1 1 d . . . . .
H40A H 0.358946 0.902820 0.855575 0.127 Uiso 1 1 calc R . . . .
H40B H 0.452285 0.999164 0.907623 0.127 Uiso 1 1 calc R . . . .
C41 C 0.5729(8) 0.8793(5) 0.9541(3) 0.108(2) Uani 1 1 d . . . . .
H41A H 0.577386 0.827697 0.976029 0.130 Uiso 1 1 calc R . . . .
H41B H 0.587917 0.951690 0.982545 0.130 Uiso 1 1 calc R . . . .
C42 C 0.5394(7) 0.9284(4) 0.8422(3) 0.0812(17) Uani 1 1 d . . . . .
H42 H 0.536117 0.981212 0.820415 0.097 Uiso 1 1 calc R . . . .
C43 C 0.6640(7) 0.9629(4) 0.8810(3) 0.097(2) Uani 1 1 d . . . . .
H43A H 0.678778 1.035978 0.908724 0.116 Uiso 1 1 calc R . . . .
H43B H 0.728099 0.965413 0.856767 0.116 Uiso 1 1 calc R . . . .
C44 C 0.6692(7) 0.8815(5) 0.9150(3) 0.0926(19) Uani 1 1 d . . . . .
H44 H 0.751549 0.903785 0.939827 0.111 Uiso 1 1 calc R . . . .
C45 C 0.6468(5) 0.7671(4) 0.8708(2) 0.0725(14) Uani 1 1 d . . . . .
H45A H 0.710756 0.768734 0.846473 0.087 Uiso 1 1 calc R . . . .
H45B H 0.651789 0.715053 0.892282 0.087 Uiso 1 1 calc R . . . .
C46 C 0.5149(5) 0.8126(3) 0.7976(2) 0.0660(13) Uani 1 1 d . . . . .
H46A H 0.433824 0.791118 0.772660 0.079 Uiso 1 1 calc R . . . .
H46B H 0.576685 0.813531 0.772097 0.079 Uiso 1 1 calc R . . . .
C47 C 0.2982(4) 0.1722(5) 0.5847(2) 0.0658(13) Uani 1 1 d . . . . .
H47A H 0.323346 0.235820 0.620127 0.079 Uiso 1 1 calc R . . . .
H47B H 0.277819 0.106565 0.597014 0.079 Uiso 1 1 calc R . . . .
C48 C 0.1825(5) 0.1763(5) 0.5454(3) 0.0781(16) Uani 1 1 d . . . . .
H48 H 0.113555 0.175744 0.567264 0.094 Uiso 1 1 calc R . . . .
C49 C 0.1467(5) 0.0783(5) 0.4900(3) 0.094(2) Uani 1 1 d . . . . .
H49A H 0.072371 0.078766 0.465888 0.113 Uiso 1 1 calc R . . . .
H49B H 0.127971 0.011332 0.501061 0.113 Uiso 1 1 calc R . . . .
C50 C 0.2489(5) 0.0789(4) 0.4537(2) 0.0748(14) Uani 1 1 d . . . . .
H50 H 0.222961 0.015793 0.417321 0.090 Uiso 1 1 calc R . . . .
C51 C 0.3640(5) 0.0727(4) 0.4941(2) 0.0705(13) Uani 1 1 d . . . . .
H51A H 0.342645 0.005169 0.504648 0.085 Uiso 1 1 calc R . . . .
H51B H 0.432057 0.071884 0.472413 0.085 Uiso 1 1 calc R . . . .
C52 C 0.2198(5) 0.2820(5) 0.5299(2) 0.0737(14) Uani 1 1 d . . . . .
H52A H 0.147919 0.290821 0.507894 0.088 Uiso 1 1 calc R . . . .
H52B H 0.248538 0.343614 0.566205 0.088 Uiso 1 1 calc R . . . .
C53 C 0.4040(3) 0.1712(3) 0.55040(16) 0.0407(8) Uani 1 1 d . . . . .
C54 C 0.4360(4) 0.2768(4) 0.5328(2) 0.0610(11) Uani 1 1 d . . . . .
H54A H 0.503947 0.277790 0.510916 0.073 Uiso 1 1 calc R . . . .
H54B H 0.462325 0.340278 0.568279 0.073 Uiso 1 1 calc R . . . .
C55 C 0.3203(5) 0.2834(4) 0.4933(2) 0.0695(13) Uani 1 1 d . . . . .
H55 H 0.340264 0.351125 0.482150 0.083 Uiso 1 1 calc R . . . .
C56 C 0.2843(6) 0.1844(5) 0.4389(2) 0.0827(16) Uani 1 1 d . . . . .
H56A H 0.214888 0.188150 0.412809 0.099 Uiso 1 1 calc R . . . .
H56B H 0.353257 0.185326 0.417739 0.099 Uiso 1 1 calc R . . . .
C0AA C 0.5452(4) 0.3300(3) 0.86962(16) 0.0476(9) Uani 1 1 d D U . . .
C1AA C 0.6019(9) 0.4479(7) 0.8707(5) 0.068(3) Uani 0.489(8) 1 d D U P A 1
H1AA H 0.544617 0.490248 0.882585 0.082 Uiso 0.489(8) 1 calc R . P A 1
H1AB H 0.613602 0.448431 0.830927 0.082 Uiso 0.489(8) 1 calc R . P A 1
C4AA C 0.6289(9) 0.2608(9) 0.8547(5) 0.077(3) Uani 0.489(8) 1 d D U P A 1
H4AA H 0.638639 0.250754 0.813598 0.093 Uiso 0.489(8) 1 calc R . P A 1
H4AB H 0.591743 0.188886 0.858472 0.093 Uiso 0.489(8) 1 calc R . P A 1
C2AA C 0.7272(8) 0.5033(8) 0.9136(4) 0.077(3) Uani 0.489(8) 1 d D U P A 1
H2AA H 0.763298 0.578448 0.912708 0.092 Uiso 0.489(8) 1 calc R . P A 1
C3AA C 0.5241(9) 0.3385(11) 0.9340(3) 0.076(3) Uani 0.489(8) 1 d D U P A 1
H3AA H 0.470046 0.384750 0.944550 0.091 Uiso 0.489(8) 1 calc R . P A 1
H3AB H 0.482475 0.265823 0.935529 0.091 Uiso 0.489(8) 1 calc R . P A 1
C9AA C 0.7577(10) 0.3117(7) 0.8951(4) 0.089(4) Uani 0.489(8) 1 d D U P A 1
H9AA H 0.813709 0.266882 0.883329 0.107 Uiso 0.489(8) 1 calc R . P A 1
C0BA C 0.8095(9) 0.4290(7) 0.8916(6) 0.086(4) Uani 0.489(8) 1 d D U P A 1
H0BA H 0.816221 0.424925 0.850729 0.103 Uiso 0.489(8) 1 calc R . P A 1
H0BB H 0.892131 0.461619 0.915481 0.103 Uiso 0.489(8) 1 calc R . P A 1
C5AA C 0.6457(8) 0.3865(7) 0.9801(5) 0.078(3) Uani 0.489(8) 1 d D U P A 1
H5AA H 0.631676 0.387866 1.020321 0.094 Uiso 0.489(8) 1 calc R . P A 1
C6AA C 0.7072(12) 0.5020(8) 0.9765(4) 0.076(3) Uani 0.489(8) 1 d D U P A 1
H6AA H 0.655811 0.549377 0.990222 0.091 Uiso 0.489(8) 1 calc R . P A 1
H6AB H 0.786868 0.532348 1.003216 0.091 Uiso 0.489(8) 1 calc R . P A 1
C7AA C 0.7317(12) 0.3160(10) 0.9580(5) 0.088(4) Uani 0.489(8) 1 d D U P A 1
H7AA H 0.810046 0.345028 0.985639 0.105 Uiso 0.489(8) 1 calc R . P A 1
H7AB H 0.694572 0.241557 0.958277 0.105 Uiso 0.489(8) 1 calc R . P A 1
C1AB C 0.5648(9) 0.4500(7) 0.8966(6) 0.082(3) Uani 0.511(8) 1 d D U P A 2
H1AC H 0.499114 0.461153 0.918690 0.098 Uiso 0.511(8) 1 calc R . P A 2
H1AD H 0.559890 0.483545 0.865170 0.098 Uiso 0.511(8) 1 calc R . P A 2
C4AB C 0.6525(6) 0.3140(9) 0.8353(3) 0.069(3) Uani 0.511(8) 1 d D U P A 2
H4AC H 0.639425 0.236087 0.816109 0.082 Uiso 0.511(8) 1 calc R . P A 2
H4AD H 0.651902 0.349608 0.804574 0.082 Uiso 0.511(8) 1 calc R . P A 2
C2AB C 0.6911(8) 0.5072(6) 0.9386(4) 0.088(3) Uani 0.511(8) 1 d D U P A 2
H2AB H 0.702147 0.586331 0.955010 0.106 Uiso 0.511(8) 1 calc R . P A 2
C3AB C 0.5541(9) 0.2739(10) 0.9165(5) 0.086(3) Uani 0.511(8) 1 d D U P A 2
H3AC H 0.549727 0.197606 0.897577 0.103 Uiso 0.511(8) 1 calc R . P A 2
H3AD H 0.483947 0.274959 0.936773 0.103 Uiso 0.511(8) 1 calc R . P A 2
C9AB C 0.7795(5) 0.3626(6) 0.8772(3) 0.069(2) Uani 0.511(8) 1 d D U P A 2
H9AB H 0.846112 0.350685 0.855172 0.083 Uiso 0.511(8) 1 calc R . P A 2
C0BB C 0.7949(9) 0.4865(6) 0.9037(4) 0.079(3) Uani 0.511(8) 1 d D U P A 2
H0BC H 0.793528 0.519378 0.871843 0.095 Uiso 0.511(8) 1 calc R . P A 2
H0BD H 0.874701 0.521586 0.930016 0.095 Uiso 0.511(8) 1 calc R . P A 2
C5AB C 0.6752(7) 0.3296(7) 0.9626(3) 0.087(3) Uani 0.511(8) 1 d D U P A 2
H5AB H 0.674896 0.295414 0.994395 0.104 Uiso 0.511(8) 1 calc R . P A 2
C6AB C 0.6891(15) 0.4534(8) 0.9885(3) 0.106(3) Uani 0.511(8) 1 d D U P A 2
H6AC H 0.765530 0.488605 1.017436 0.127 Uiso 0.511(8) 1 calc R . P A 2
H6AD H 0.620505 0.463337 1.008661 0.127 Uiso 0.511(8) 1 calc R . P A 2
C7AB C 0.7800(9) 0.3111(10) 0.9280(4) 0.093(3) Uani 0.511(8) 1 d D U P A 2
H7AC H 0.769118 0.232731 0.911760 0.112 Uiso 0.511(8) 1 calc R . P A 2
H7AD H 0.859329 0.343859 0.954910 0.112 Uiso 0.511(8) 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
Pd01 P002 2.3169(9) . ?
Pd01 P003 2.3161(9) . ?
Pd01 P004 2.3323(10) . ?
P002 N005 1.697(3) . ?
P002 C1 1.832(4) . ?
P002 C7 1.861(4) . ?
P003 N007 1.681(3) . ?
P003 C13 1.846(4) . ?
P003 C19 1.829(4) . ?
P004 N006 1.683(4) . ?
P004 C25 1.838(4) . ?
P004 C31 1.845(4) . ?
N005 H005 0.8598 . ?
N005 C53 1.477(5) . ?
N006 H006 0.8601 . ?
N006 C0AA 1.471(5) . ?
N007 H007 0.8600 . ?
N007 C37 1.481(5) . ?
C1 C2 1.398(6) . ?
C1 C6 1.384(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.356(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.357(6) . ?
C7 C12 1.390(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.359(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.360(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(5) . ?
C13 C18 1.385(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(6) . ?
C19 C24 1.398(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.402(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(6) . ?
C25 C30 1.389(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.400(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.346(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(6) . ?
C31 C36 1.386(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.360(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.525(6) . ?
C37 C45 1.519(7) . ?
C37 C46 1.525(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.552(7) . ?
C39 H39 0.9800 . ?
C39 C40 1.544(9) . ?
C39 C41 1.494(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C42 1.515(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C44 1.501(9) . ?
C42 H42 0.9800 . ?
C42 C43 1.494(9) . ?
C42 C46 1.543(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.518(9) . ?
C44 H44 0.9800 . ?
C44 C45 1.528(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.551(7) . ?
C47 C53 1.515(6) . ?
C48 H48 0.9800 . ?
C48 C49 1.507(8) . ?
C48 C52 1.508(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.510(8) . ?
C50 H50 0.9800 . ?
C50 C51 1.570(7) . ?
C50 C56 1.496(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C53 1.523(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C55 1.499(7) . ?
C53 C54 1.531(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.566(7) . ?
C55 H55 0.9800 . ?
C55 C56 1.498(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C0AA C1AA 1.519(7) . ?
C0AA C4AA 1.474(9) . ?
C0AA C3AA 1.551(7) . ?
C0AA C1AB 1.485(9) . ?
C0AA C4AB 1.554(8) . ?
C0AA C3AB 1.504(8) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C2AA 1.539(5) . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C4AA C9AA 1.542(5) . ?
C2AA H2AA 0.9800 . ?
C2AA C0BA 1.5399(5) . ?
C2AA C6AA 1.5397(10) . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C3AA C5AA 1.541(5) . ?
C9AA H9AA 0.9800 . ?
C9AA C0BA 1.5400(5) . ?
C9AA C7AA 1.5397(10) . ?
C0BA H0BA 0.9700 . ?
C0BA H0BB 0.9700 . ?
C5AA H5AA 0.9800 . ?
C5AA C6AA 1.5397(11) . ?
C5AA C7AA 1.5397(10) . ?
C6AA H6AA 0.9700 . ?
C6AA H6AB 0.9700 . ?
C7AA H7AA 0.9700 . ?
C7AA H7AB 0.9700 . ?
C1AB H1AC 0.9700 . ?
C1AB H1AD 0.9700 . ?
C1AB C2AB 1.5399(10) . ?
C4AB H4AC 0.9700 . ?
C4AB H4AD 0.9700 . ?
C4AB C9AB 1.5399(10) . ?
C2AB H2AB 0.9800 . ?
C2AB C0BB 1.5397(10) . ?
C2AB C6AB 1.5398(7) . ?
C3AB H3AC 0.9700 . ?
C3AB H3AD 0.9700 . ?
C3AB C5AB 1.5400(10) . ?
C9AB H9AB 0.9800 . ?
C9AB C0BB 1.5395(10) . ?
C9AB C7AB 1.5394(10) . ?
C0BB H0BC 0.9700 . ?
C0BB H0BD 0.9700 . ?
C5AB H5AB 0.9800 . ?
C5AB C6AB 1.5398(8) . ?
C5AB C7AB 1.5395(10) . ?
C6AB H6AC 0.9700 . ?
C6AB H6AD 0.9700 . ?
C7AB H7AC 0.9700 . ?
C7AB H7AD 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
P002 Pd01 P004 119.20(3) . . ?
P003 Pd01 P002 126.89(4) . . ?
P003 Pd01 P004 113.90(4) . . ?
N005 P002 Pd01 117.71(12) . . ?
N005 P002 C1 99.35(18) . . ?
N005 P002 C7 102.74(17) . . ?
C1 P002 Pd01 113.94(12) . . ?
C1 P002 C7 98.74(18) . . ?
C7 P002 Pd01 120.76(13) . . ?
N007 P003 Pd01 112.54(11) . . ?
N007 P003 C13 105.14(17) . . ?
N007 P003 C19 105.07(18) . . ?
C13 P003 Pd01 115.86(12) . . ?
C19 P003 Pd01 113.96(13) . . ?
C19 P003 C13 103.15(18) . . ?
N006 P004 Pd01 121.81(13) . . ?
N006 P004 C25 104.51(19) . . ?
N006 P004 C31 98.39(19) . . ?
C25 P004 Pd01 112.27(13) . . ?
C25 P004 C31 100.37(19) . . ?
C31 P004 Pd01 116.54(13) . . ?
P002 N005 H005 109.0 . . ?
C53 N005 P002 124.5(2) . . ?
C53 N005 H005 108.9 . . ?
P004 N006 H006 107.5 . . ?
C0AA N006 P004 129.0(3) . . ?
C0AA N006 H006 107.6 . . ?
P003 N007 H007 105.3 . . ?
C37 N007 P003 135.3(3) . . ?
C37 N007 H007 105.2 . . ?
C2 C1 P002 119.7(3) . . ?
C6 C1 P002 122.4(3) . . ?
C6 C1 C2 117.7(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(6) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 P002 120.3(3) . . ?
C8 C7 C12 117.9(4) . . ?
C12 C7 P002 121.7(3) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(5) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P003 125.8(3) . . ?
C14 C13 C18 117.7(4) . . ?
C18 C13 P003 116.4(3) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(5) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.6(4) . . ?
C17 C18 H18 119.2 . . ?
C20 C19 P003 119.9(3) . . ?
C20 C19 C24 118.1(4) . . ?
C24 C19 P003 121.6(4) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.1(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(6) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 120.9(5) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 P004 119.2(3) . . ?
C26 C25 C30 118.1(4) . . ?
C30 C25 P004 122.7(4) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(6) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(6) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.8(5) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 P004 124.8(3) . . ?
C32 C31 C36 117.6(4) . . ?
C36 C31 P004 117.5(4) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(5) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(6) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.4(6) . . ?
C35 C36 H36 119.3 . . ?
N007 C37 C38 106.7(4) . . ?
N007 C37 C45 112.1(3) . . ?
N007 C37 C46 112.6(3) . . ?
C45 C37 C38 107.7(4) . . ?
C45 C37 C46 108.4(4) . . ?
C46 C37 C38 109.1(4) . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
C37 C38 C39 110.3(4) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
C38 C39 H39 109.7 . . ?
C40 C39 C38 107.6(5) . . ?
C40 C39 H39 109.7 . . ?
C41 C39 C38 110.1(6) . . ?
C41 C39 H39 109.7 . . ?
C41 C39 C40 110.2(6) . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C42 C40 C39 109.5(5) . . ?
C42 C40 H40A 109.8 . . ?
C42 C40 H40B 109.8 . . ?
C39 C41 H41A 109.9 . . ?
C39 C41 H41B 109.9 . . ?
C39 C41 C44 109.1(5) . . ?
H41A C41 H41B 108.3 . . ?
C44 C41 H41A 109.9 . . ?
C44 C41 H41B 109.9 . . ?
C40 C42 H42 109.4 . . ?
C40 C42 C46 108.9(5) . . ?
C43 C42 C40 109.4(5) . . ?
C43 C42 H42 109.4 . . ?
C43 C42 C46 110.4(5) . . ?
C46 C42 H42 109.4 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
C42 C43 C44 109.5(5) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
C41 C44 C43 110.4(6) . . ?
C41 C44 H44 109.1 . . ?
C41 C44 C45 110.0(6) . . ?
C43 C44 H44 109.1 . . ?
C43 C44 C45 109.1(5) . . ?
C45 C44 H44 109.1 . . ?
C37 C45 C44 110.9(4) . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
C37 C46 C42 109.9(4) . . ?
C37 C46 H46A 109.7 . . ?
C37 C46 H46B 109.7 . . ?
C42 C46 H46A 109.7 . . ?
C42 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C53 C47 H47A 109.6 . . ?
C53 C47 H47B 109.6 . . ?
C53 C47 C48 110.2(4) . . ?
C47 C48 H48 110.3 . . ?
C49 C48 C47 108.8(5) . . ?
C49 C48 H48 110.3 . . ?
C49 C48 C52 110.6(5) . . ?
C52 C48 C47 106.6(4) . . ?
C52 C48 H48 110.3 . . ?
C48 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
C48 C49 C50 111.8(4) . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C49 C50 H50 110.6 . . ?
C49 C50 C51 106.6(5) . . ?
C51 C50 H50 110.6 . . ?
C56 C50 C49 110.2(5) . . ?
C56 C50 H50 110.6 . . ?
C56 C50 C51 108.3(4) . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C53 C51 C50 110.2(4) . . ?
C53 C51 H51A 109.6 . . ?
C53 C51 H51B 109.6 . . ?
C48 C52 H52A 109.2 . . ?
C48 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C55 C52 C48 111.9(4) . . ?
C55 C52 H52A 109.2 . . ?
C55 C52 H52B 109.2 . . ?
N005 C53 C47 109.5(3) . . ?
N005 C53 C51 107.6(3) . . ?
N005 C53 C54 112.7(3) . . ?
C47 C53 C51 109.8(4) . . ?
C47 C53 C54 108.5(4) . . ?
C51 C53 C54 108.8(4) . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C53 C54 C55 110.2(4) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C52 C55 C54 106.6(4) . . ?
C52 C55 H55 110.5 . . ?
C54 C55 H55 110.5 . . ?
C56 C55 C52 111.3(5) . . ?
C56 C55 C54 107.5(4) . . ?
C56 C55 H55 110.5 . . ?
C50 C56 C55 112.3(4) . . ?
C50 C56 H56A 109.1 . . ?
C50 C56 H56B 109.1 . . ?
C55 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.9 . . ?
N006 C0AA C1AA 113.5(4) . . ?
N006 C0AA C4AA 109.7(5) . . ?
N006 C0AA C3AA 107.4(4) . . ?
N006 C0AA C1AB 111.6(4) . . ?
N006 C0AA C4AB 111.0(4) . . ?
N006 C0AA C3AB 108.7(4) . . ?
C1AA C0AA C3AA 105.1(7) . . ?
C4AA C0AA C1AA 112.7(7) . . ?
C4AA C0AA C3AA 108.2(7) . . ?
C1AB C0AA C4AB 108.2(7) . . ?
C1AB C0AA C3AB 111.4(7) . . ?
C3AB C0AA C4AB 105.7(7) . . ?
C0AA C1AA H1AA 109.1 . . ?
C0AA C1AA H1AB 109.1 . . ?
C0AA C1AA C2AA 112.7(7) . . ?
H1AA C1AA H1AB 107.8 . . ?
C2AA C1AA H1AA 109.1 . . ?
C2AA C1AA H1AB 109.1 . . ?
C0AA C4AA H4AA 109.1 . . ?
C0AA C4AA H4AB 109.1 . . ?
C0AA C4AA C9AA 112.3(8) . . ?
H4AA C4AA H4AB 107.9 . . ?
C9AA C4AA H4AA 109.1 . . ?
C9AA C4AA H4AB 109.1 . . ?
C1AA C2AA H2AA 111.4 . . ?
C1AA C2AA C0BA 104.7(9) . . ?
C1AA C2AA C6AA 108.5(9) . . ?
C0BA C2AA H2AA 111.4 . . ?
C6AA C2AA H2AA 111.4 . . ?
C6AA C2AA C0BA 109.2(9) . . ?
C0AA C3AA H3AA 109.0 . . ?
C0AA C3AA H3AB 109.0 . . ?
H3AA C3AA H3AB 107.8 . . ?
C5AA C3AA C0AA 113.0(8) . . ?
C5AA C3AA H3AA 109.0 . . ?
C5AA C3AA H3AB 109.0 . . ?
C4AA C9AA H9AA 111.4 . . ?
C0BA C9AA C4AA 107.6(9) . . ?
C0BA C9AA H9AA 111.4 . . ?
C7AA C9AA C4AA 104.4(9) . . ?
C7AA C9AA H9AA 111.4 . . ?
C7AA C9AA C0BA 110.4(9) . . ?
C2AA C0BA H0BA 109.1 . . ?
C2AA C0BA H0BB 109.1 . . ?
C9AA C0BA C2AA 112.4(8) . . ?
C9AA C0BA H0BA 109.1 . . ?
C9AA C0BA H0BB 109.1 . . ?
H0BA C0BA H0BB 107.9 . . ?
C3AA C5AA H5AA 112.3 . . ?
C6AA C5AA C3AA 107.0(9) . . ?
C6AA C5AA H5AA 112.3 . . ?
C7AA C5AA C3AA 106.4(10) . . ?
C7AA C5AA H5AA 112.3 . . ?
C7AA C5AA C6AA 106.1(9) . . ?
C2AA C6AA C5AA 113.7(9) . . ?
C2AA C6AA H6AA 108.8 . . ?
C2AA C6AA H6AB 108.8 . . ?
C5AA C6AA H6AA 108.8 . . ?
C5AA C6AA H6AB 108.8 . . ?
H6AA C6AA H6AB 107.7 . . ?
C9AA C7AA C5AA 114.5(10) . . ?
C9AA C7AA H7AA 108.6 . . ?
C9AA C7AA H7AB 108.6 . . ?
C5AA C7AA H7AA 108.6 . . ?
C5AA C7AA H7AB 108.6 . . ?
H7AA C7AA H7AB 107.6 . . ?
C0AA C1AB H1AC 109.1 . . ?
C0AA C1AB H1AD 109.1 . . ?
C0AA C1AB C2AB 112.3(6) . . ?
H1AC C1AB H1AD 107.9 . . ?
C2AB C1AB H1AC 109.1 . . ?
C2AB C1AB H1AD 109.1 . . ?
C0AA C4AB H4AC 109.3 . . ?
C0AA C4AB H4AD 109.3 . . ?
H4AC C4AB H4AD 108.0 . . ?
C9AB C4AB C0AA 111.4(5) . . ?
C9AB C4AB H4AC 109.3 . . ?
C9AB C4AB H4AD 109.3 . . ?
C1AB C2AB H2AB 110.5 . . ?
C0BB C2AB C1AB 108.9(9) . . ?
C0BB C2AB H2AB 110.5 . . ?
C0BB C2AB C6AB 110.4(8) . . ?
C6AB C2AB C1AB 105.9(9) . . ?
C6AB C2AB H2AB 110.5 . . ?
C0AA C3AB H3AC 109.1 . . ?
C0AA C3AB H3AD 109.1 . . ?
C0AA C3AB C5AB 112.3(6) . . ?
H3AC C3AB H3AD 107.9 . . ?
C5AB C3AB H3AC 109.1 . . ?
C5AB C3AB H3AD 109.1 . . ?
C4AB C9AB H9AB 110.6 . . ?
C0BB C9AB C4AB 105.9(7) . . ?
C0BB C9AB H9AB 110.6 . . ?
C0BB C9AB C7AB 108.8(8) . . ?
C7AB C9AB C4AB 110.1(5) . . ?
C7AB C9AB H9AB 110.6 . . ?
C2AB C0BB H0BC 109.3 . . ?
C2AB C0BB H0BD 109.3 . . ?
C9AB C0BB C2AB 111.5(7) . . ?
C9AB C0BB H0BC 109.3 . . ?
C9AB C0BB H0BD 109.3 . . ?
H0BC C0BB H0BD 108.0 . . ?
C3AB C5AB H5AB 110.3 . . ?
C6AB C5AB C3AB 109.5(9) . . ?
C6AB C5AB H5AB 110.3 . . ?
C7AB C5AB C3AB 105.5(8) . . ?
C7AB C5AB H5AB 110.3 . . ?
C7AB C5AB C6AB 110.8(9) . . ?
C2AB C6AB H6AC 109.6 . . ?
C2AB C6AB H6AD 109.6 . . ?
C5AB C6AB C2AB 110.2(5) . . ?
C5AB C6AB H6AC 109.6 . . ?
C5AB C6AB H6AD 109.6 . . ?
H6AC C6AB H6AD 108.1 . . ?
C9AB C7AB H7AC 109.5 . . ?
C9AB C7AB H7AD 109.5 . . ?
C5AB C7AB C9AB 110.6(7) . . ?
C5AB C7AB H7AC 109.5 . . ?
C5AB C7AB H7AD 109.5 . . ?
H7AC C7AB H7AD 108.1 . . ?

_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 0.000 520.5 81.7 ?
2 -0.260 0.192 0.432 52.9 1.5 ?
3 0.260 0.808 0.568 52.9 1.4 ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 2006621'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2020-05-29
_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         'C84 H90 N3 P4 Pd Sc'
_chemical_formula_sum            'C84 H90 N3 P4 Pd Sc'
_chemical_formula_weight         1416.82
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   19.6769(10)
_cell_length_b                   16.1787(8)
_cell_length_c                   22.2319(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7077.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9627
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_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  0.0877
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            233897
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_min         2.873
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_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         0.921
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                13698
_reflns_number_total             15923
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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         1.254
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         15923
_refine_ls_number_restraints     2071
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      1.148
_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)+40.7659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1644
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.89(5)
 0.11(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
C34 \\sim C79 \\sim C17 \\sim C67 \\sim C2 \\sim C11 \\sim C23 \\sim C33 \\sim
C16 \\sim C14 \\sim C45 \\sim C55 \\sim C62 \\sim C72 \\sim C1 \\sim C24 \\sim
C43 \\sim C39 \\sim C15 \\sim C22 \\sim C48 \\sim C40 \\sim C60 \\sim C61 \\sim
C49 \\sim C29 \\sim C56 \\sim C73 \\sim C13 \\sim C35 \\sim C57 \\sim C44 \\sim
C84 \\sim C46 \\sim C12 \\sim C71 \\sim C65 \\sim C18 \\sim C58 \\sim C80 \\sim
C59 \\sim C42 \\sim C66 \\sim C25 \\sim C32 \\sim C38 \\sim C63 \\sim C70 \\sim
C27 \\sim C30 \\sim C51 \\sim C36 \\sim C26 \\sim C64 \\sim C41 \\sim C81 \\sim
C47 \\sim C82 \\sim C50 \\sim C83 \\sim C53 \\sim C21 \\sim C31 \\sim C7 \\sim
C3 \\sim C6 \\sim C10 \\sim C54 \\sim C8 \\sim C19 \\sim C68 \\sim C28 \\sim C5
\\sim C4 \\sim C52 \\sim C69 \\sim C37 \\sim C74 \\sim C75 \\sim C20 \\sim C9
\\sim C78 \\sim C76 \\sim C77: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C49(H49), C25(H25), C27(H27), C30(H30), C47(H47), C3(H3), C8(H8), C5(H5),
 C52(H52)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C24(H24A,H24B), C48(H48A,H48B), C29(H29A,H29B), C46(H46A,H46B),
 C32(H32A,H32B), C51(H51A,H51B), C26(H26A,H26B), C50(H50A,H50B), C53(H53A,H53B),
  C31(H31A,H31B), C7(H7A,H7B), C6(H6A,H6B), C10(H10A,H10B), C54(H54A,H54B),
 C28(H28A,H28B), C4(H4A,H4B), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C16(H16), C14(H14), C62(H62), C72(H72), C43(H43), C15(H15),
 C22(H22), C40(H40), C60(H60), C56(H56), C13(H13), C35(H35), C57(H57), C44(H44),
  C84(H84), C12(H12), C71(H71), C65(H65), C18(H18), C58(H58), C80(H80),
 C59(H59), C42(H42), C66(H66), C38(H38), C63(H63), C70(H70), C36(H36), C64(H64),
  C41(H41), C81(H81), C82(H82), C83(H83), C21(H21), C19(H19), C68(H68),
 C69(H69), C37(H37), C74(H74), C75(H75), C20(H20), C78(H78), C76(H76), C77(H77)
;
_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 0.48031(3) 0.15502(4) 0.51889(3) 0.03031(15) Uani 1 1 d . . . . .
Sc1 Sc 0.50391(8) 0.28921(10) 0.45078(8) 0.0281(3) Uani 1 1 d . . . . .
P2 P 0.58430(12) 0.14292(15) 0.46656(10) 0.0303(5) Uani 1 1 d . . . . .
P3 P 0.38657(12) 0.19436(15) 0.46263(11) 0.0307(5) Uani 1 1 d . . . . .
P1 P 0.55291(14) 0.37659(16) 0.54319(12) 0.0346(5) Uani 1 1 d . . . . .
P4 P 0.47307(14) 0.09278(16) 0.61502(11) 0.0342(5) Uani 1 1 d . . . . .
N2 N 0.5858(4) 0.2209(4) 0.4181(3) 0.0292(16) Uani 1 1 d . . . . .
N3 N 0.4068(4) 0.2657(5) 0.4117(3) 0.0317(17) Uani 1 1 d . . . . .
N1 N 0.5221(4) 0.4142(5) 0.4785(4) 0.0370(18) Uani 1 1 d . . . . .
C34 C 0.6531(6) 0.0120(7) 0.4073(5) 0.0433(18) Uani 1 1 d . U . . .
H34 H 0.691629 0.045138 0.409258 0.052 Uiso 1 1 calc R . . . .
C79 C 0.3904(7) 0.0828(8) 0.6533(5) 0.047(2) Uani 1 1 d . U . . .
C17 C 0.5041(6) 0.4086(7) 0.6093(5) 0.0447(19) Uani 1 1 d . U . . .
C67 C 0.5195(6) 0.1554(7) 0.6695(5) 0.0451(18) Uani 1 1 d . U . . .
C2 C 0.5018(7) 0.5064(7) 0.3953(6) 0.050(2) Uani 1 1 d . U . . .
H2A H 0.467080 0.467872 0.382228 0.060 Uiso 1 1 calc R . . . .
H2B H 0.544431 0.490325 0.376687 0.060 Uiso 1 1 calc R . . . .
C11 C 0.6387(6) 0.4155(7) 0.5584(5) 0.0436(18) Uani 1 1 d . U . . .
C23 C 0.6257(6) 0.2362(6) 0.3636(5) 0.0383(17) Uani 1 1 d . U . . .
C33 C 0.5923(6) 0.0405(6) 0.4296(5) 0.0410(18) Uani 1 1 d . U . . .
C16 C 0.6659(6) 0.4245(7) 0.6156(5) 0.050(2) Uani 1 1 d . U . . .
H16 H 0.638083 0.416596 0.648915 0.060 Uiso 1 1 calc R . . . .
C14 C 0.7758(7) 0.4572(8) 0.5755(6) 0.056(2) Uani 1 1 d . U . . .
H14 H 0.821293 0.470980 0.581093 0.067 Uiso 1 1 calc R . . . .
C45 C 0.3619(5) 0.3015(7) 0.3645(5) 0.0426(18) Uani 1 1 d . U . . .
C55 C 0.3058(5) 0.2244(7) 0.4978(5) 0.0429(18) Uani 1 1 d . U . . .
C62 C 0.3450(5) 0.0271(7) 0.4627(6) 0.048(2) Uani 1 1 d . U . . .
H62 H 0.333375 0.035796 0.502727 0.057 Uiso 1 1 calc R . . . .
C72 C 0.5801(6) 0.1908(8) 0.6514(6) 0.052(2) Uani 1 1 d . U . . .
H72 H 0.596247 0.178808 0.613079 0.063 Uiso 1 1 calc R . . . .
C1 C 0.5089(6) 0.5019(6) 0.4634(5) 0.0460(18) Uani 1 1 d . U . . .
C24 C 0.6057(6) 0.1790(7) 0.3119(5) 0.0436(18) Uani 1 1 d . U . . .
H24A H 0.557113 0.182620 0.305179 0.052 Uiso 1 1 calc R . . . .
H24B H 0.616553 0.122362 0.322482 0.052 Uiso 1 1 calc R . . . .
C43 C 0.7350(7) 0.0702(8) 0.5829(6) 0.058(2) Uani 1 1 d . U . . .
H43 H 0.746378 0.022245 0.603650 0.069 Uiso 1 1 calc R . . . .
C39 C 0.6624(5) 0.1420(6) 0.5124(5) 0.0415(17) Uani 1 1 d . U . . .
C15 C 0.7347(7) 0.4453(8) 0.6245(6) 0.056(2) Uani 1 1 d . U . . .
H15 H 0.751975 0.450906 0.663160 0.068 Uiso 1 1 calc R . . . .
C22 C 0.4538(6) 0.3542(8) 0.6282(5) 0.051(2) Uani 1 1 d . U . . .
H22 H 0.447829 0.304200 0.608273 0.062 Uiso 1 1 calc R . . . .
C48 C 0.3309(6) 0.3828(7) 0.3886(5) 0.0478(19) Uani 1 1 d . U . . .
H48A H 0.301161 0.370447 0.422286 0.057 Uiso 1 1 calc R . . . .
H48B H 0.367034 0.418321 0.403132 0.057 Uiso 1 1 calc R . . . .
C40 C 0.6995(5) 0.2129(6) 0.5237(6) 0.0448(18) Uani 1 1 d . U . . .
H40 H 0.687377 0.262107 0.504931 0.054 Uiso 1 1 calc R . . . .
C60 C 0.2456(6) 0.1791(7) 0.4949(5) 0.0482(19) Uani 1 1 d . U . . .
H60 H 0.243905 0.130453 0.472661 0.058 Uiso 1 1 calc R . . . .
C61 C 0.3699(5) 0.0935(6) 0.4283(5) 0.0400(18) Uani 1 1 d . U . . .
C49 C 0.2903(6) 0.4286(8) 0.3399(6) 0.055(2) Uani 1 1 d . U . . .
H49 H 0.272696 0.480425 0.356597 0.067 Uiso 1 1 calc R . . . .
C29 C 0.7031(5) 0.2321(7) 0.3736(5) 0.0438(18) Uani 1 1 d . U . . .
H29A H 0.715638 0.176783 0.386353 0.053 Uiso 1 1 calc R . . . .
H29B H 0.715911 0.270312 0.405234 0.053 Uiso 1 1 calc R . . . .
C56 C 0.3064(5) 0.2974(7) 0.5323(5) 0.047(2) Uani 1 1 d . U . . .
H56 H 0.346052 0.328377 0.535213 0.056 Uiso 1 1 calc R . . . .
C73 C 0.5052(7) -0.0116(8) 0.6269(5) 0.053(2) Uani 1 1 d . U . . .
C13 C 0.7502(5) 0.4489(7) 0.5173(7) 0.054(2) Uani 1 1 d . U . . .
H13 H 0.778003 0.457903 0.484113 0.064 Uiso 1 1 calc R . . . .
C35 C 0.6569(7) -0.0664(7) 0.3815(6) 0.052(2) Uani 1 1 d . U . . .
H35 H 0.698048 -0.084721 0.365856 0.062 Uiso 1 1 calc R . . . .
C57 C 0.2487(7) 0.3230(8) 0.5615(6) 0.055(2) Uani 1 1 d . U . . .
H57 H 0.249752 0.371615 0.583812 0.066 Uiso 1 1 calc R . . . .
C44 C 0.6803(6) 0.0686(7) 0.5432(5) 0.048(2) Uani 1 1 d . U . . .
H44 H 0.655820 0.020151 0.537060 0.058 Uiso 1 1 calc R . . . .
C84 C 0.3770(7) 0.0269(8) 0.6991(6) 0.053(2) Uani 1 1 d . U . . .
H84 H 0.410061 -0.011460 0.709700 0.064 Uiso 1 1 calc R . . . .
C46 C 0.4044(6) 0.3222(7) 0.3090(5) 0.047(2) Uani 1 1 d . U . . .
H46A H 0.442135 0.357270 0.320853 0.057 Uiso 1 1 calc R . . . .
H46B H 0.423134 0.271612 0.292461 0.057 Uiso 1 1 calc R . . . .
C12 C 0.6825(5) 0.4268(6) 0.5097(5) 0.047(2) Uani 1 1 d . U . . .
H12 H 0.665781 0.419357 0.470978 0.057 Uiso 1 1 calc R . . . .
C71 C 0.6181(7) 0.2436(8) 0.6879(6) 0.056(2) Uani 1 1 d . U . . .
H71 H 0.659394 0.265035 0.674828 0.067 Uiso 1 1 calc R . . . .
C65 C 0.3835(7) -0.0014(8) 0.3459(6) 0.059(2) Uani 1 1 d . U . . .
H65 H 0.396581 -0.010935 0.306287 0.071 Uiso 1 1 calc R . . . .
C18 C 0.5121(7) 0.4837(8) 0.6406(6) 0.053(2) Uani 1 1 d . U . . .
H18 H 0.544234 0.521872 0.627742 0.064 Uiso 1 1 calc R . . . .
C58 C 0.1893(6) 0.2780(8) 0.5585(6) 0.057(2) Uani 1 1 d . U . . .
H58 H 0.150755 0.295863 0.578950 0.069 Uiso 1 1 calc R . . . .
C80 C 0.3392(6) 0.1370(7) 0.6380(5) 0.0494(19) Uani 1 1 d . U . . .
H80 H 0.346267 0.174158 0.606665 0.059 Uiso 1 1 calc R . . . .
C59 C 0.1875(5) 0.2069(7) 0.5253(6) 0.055(2) Uani 1 1 d . U . . .
H59 H 0.147435 0.176632 0.522850 0.066 Uiso 1 1 calc R . . . .
C42 C 0.7722(7) 0.1399(8) 0.5922(6) 0.059(2) Uani 1 1 d . U . . .
H42 H 0.809152 0.139236 0.618246 0.070 Uiso 1 1 calc R . . . .
C66 C 0.3913(6) 0.0768(7) 0.3708(6) 0.050(2) Uani 1 1 d . U . . .
H66 H 0.411454 0.118551 0.348199 0.060 Uiso 1 1 calc R . . . .
C25 C 0.6438(6) 0.2032(7) 0.2539(5) 0.051(2) Uani 1 1 d . U . . .
H25 H 0.630497 0.165411 0.221538 0.061 Uiso 1 1 calc R . . . .
C32 C 0.7246(6) 0.3412(7) 0.2967(5) 0.053(2) Uani 1 1 d . U . . .
H32A H 0.749250 0.355564 0.260450 0.063 Uiso 1 1 calc R . . . .
H32B H 0.738094 0.379258 0.328281 0.063 Uiso 1 1 calc R . . . .
C38 C 0.5373(7) -0.0114(7) 0.4271(6) 0.055(2) Uani 1 1 d . U . . .
H38 H 0.495592 0.006893 0.441676 0.066 Uiso 1 1 calc R . . . .
C63 C 0.3377(6) -0.0505(8) 0.4381(6) 0.056(2) Uani 1 1 d . U . . .
H63 H 0.319959 -0.093162 0.461398 0.067 Uiso 1 1 calc R . . . .
C70 C 0.5920(7) 0.2633(9) 0.7446(6) 0.062(3) Uani 1 1 d . U . . .
H70 H 0.614222 0.301382 0.769031 0.075 Uiso 1 1 calc R . . . .
C27 C 0.6480(6) 0.3488(7) 0.2855(5) 0.051(2) Uani 1 1 d . U . . .
H27 H 0.637070 0.405829 0.274083 0.061 Uiso 1 1 calc R . . . .
C30 C 0.7416(7) 0.2542(7) 0.3150(5) 0.051(2) Uani 1 1 d . U . . .
H30 H 0.790666 0.249539 0.321864 0.061 Uiso 1 1 calc R . . . .
C51 C 0.3018(6) 0.2474(7) 0.3442(5) 0.0484(18) Uani 1 1 d . U . . .
H51A H 0.318854 0.195594 0.328319 0.058 Uiso 1 1 calc R . . . .
H51B H 0.273202 0.235036 0.378614 0.058 Uiso 1 1 calc R . . . .
C36 C 0.6030(7) -0.1154(8) 0.3790(6) 0.059(2) Uani 1 1 d . U . . .
H36 H 0.606030 -0.166995 0.360864 0.071 Uiso 1 1 calc R . . . .
C26 C 0.6099(6) 0.3263(7) 0.3443(5) 0.0472(19) Uani 1 1 d . U . . .
H26A H 0.561407 0.332527 0.338166 0.057 Uiso 1 1 calc R . . . .
H26B H 0.623592 0.363946 0.376039 0.057 Uiso 1 1 calc R . . . .
C64 C 0.3562(7) -0.0656(8) 0.3800(6) 0.059(2) Uani 1 1 d . U . . .
H64 H 0.350721 -0.117898 0.363402 0.071 Uiso 1 1 calc R . . . .
C41 C 0.7544(7) 0.2114(9) 0.5626(5) 0.056(2) Uani 1 1 d . U . . .
H41 H 0.779648 0.259273 0.568803 0.067 Uiso 1 1 calc R . . . .
C81 C 0.2780(7) 0.1377(9) 0.6677(6) 0.059(2) Uani 1 1 d . U . . .
H81 H 0.244517 0.175511 0.656982 0.071 Uiso 1 1 calc R . . . .
C47 C 0.3633(6) 0.3660(8) 0.2606(6) 0.052(2) Uani 1 1 d . U . . .
H47 H 0.391987 0.377506 0.225572 0.063 Uiso 1 1 calc R . . . .
C82 C 0.2666(7) 0.0817(8) 0.7138(6) 0.058(2) Uani 1 1 d . U . . .
H82 H 0.225282 0.081617 0.734215 0.070 Uiso 1 1 calc R . . . .
C50 C 0.3357(6) 0.4476(8) 0.2869(6) 0.056(2) Uani 1 1 d . U . . .
H50A H 0.373187 0.482287 0.299689 0.068 Uiso 1 1 calc R . . . .
H50B H 0.310140 0.477120 0.256420 0.068 Uiso 1 1 calc R . . . .
C83 C 0.3161(7) 0.0267(8) 0.7291(6) 0.056(2) Uani 1 1 d . U . . .
H83 H 0.308660 -0.010943 0.760022 0.068 Uiso 1 1 calc R . . . .
C53 C 0.3039(6) 0.3097(8) 0.2425(6) 0.055(2) Uani 1 1 d . U . . .
H53A H 0.277061 0.336588 0.211517 0.066 Uiso 1 1 calc R . . . .
H53B H 0.321501 0.258463 0.226040 0.066 Uiso 1 1 calc R . . . .
C21 C 0.4132(7) 0.3735(9) 0.6758(6) 0.063(2) Uani 1 1 d . U . . .
H21 H 0.378664 0.337298 0.686940 0.076 Uiso 1 1 calc R . . . .
C31 C 0.7202(6) 0.1943(8) 0.2653(5) 0.052(2) Uani 1 1 d . U . . .
H31A H 0.730568 0.138040 0.277180 0.063 Uiso 1 1 calc R . . . .
H31B H 0.745143 0.206478 0.228667 0.063 Uiso 1 1 calc R . . . .
C7 C 0.5647(7) 0.5625(7) 0.4808(6) 0.056(2) Uani 1 1 d . U . . .
H7A H 0.606541 0.547708 0.460358 0.067 Uiso 1 1 calc R . . . .
H7B H 0.572670 0.559458 0.523759 0.067 Uiso 1 1 calc R . . . .
C3 C 0.4827(7) 0.5946(7) 0.3747(6) 0.055(2) Uani 1 1 d . U . . .
H3 H 0.478642 0.596371 0.330772 0.066 Uiso 1 1 calc R . . . .
C6 C 0.4152(7) 0.6187(8) 0.4036(6) 0.057(2) Uani 1 1 d . U . . .
H6A H 0.379867 0.580839 0.390731 0.068 Uiso 1 1 calc R . . . .
H6B H 0.402504 0.673984 0.390921 0.068 Uiso 1 1 calc R . . . .
C10 C 0.4773(7) 0.6752(7) 0.4922(6) 0.063(2) Uani 1 1 d . U . . .
H10A H 0.465247 0.731124 0.480579 0.075 Uiso 1 1 calc R . . . .
H10B H 0.481860 0.673743 0.535655 0.075 Uiso 1 1 calc R . . . .
C54 C 0.2309(6) 0.3734(8) 0.3220(6) 0.060(2) Uani 1 1 d . U . . .
H54A H 0.203189 0.400894 0.291942 0.072 Uiso 1 1 calc R . . . .
H54B H 0.202650 0.361936 0.356765 0.072 Uiso 1 1 calc R . . . .
C8 C 0.5441(7) 0.6516(7) 0.4634(6) 0.062(2) Uani 1 1 d . U . . .
H8 H 0.579554 0.690127 0.476357 0.075 Uiso 1 1 calc R . . . .
C19 C 0.4721(7) 0.5010(9) 0.6907(6) 0.062(3) Uani 1 1 d . U . . .
H19 H 0.478743 0.549348 0.712545 0.075 Uiso 1 1 calc R . . . .
C68 C 0.4974(7) 0.1743(9) 0.7268(5) 0.060(2) Uani 1 1 d . U . . .
H68 H 0.456958 0.151714 0.740903 0.072 Uiso 1 1 calc R . . . .
C28 C 0.6260(7) 0.2907(8) 0.2358(5) 0.055(2) Uani 1 1 d . U . . .
H28A H 0.577453 0.295424 0.229259 0.066 Uiso 1 1 calc R . . . .
H28B H 0.649061 0.304965 0.198598 0.066 Uiso 1 1 calc R . . . .
C5 C 0.4219(7) 0.6161(7) 0.4727(6) 0.058(2) Uani 1 1 d . U . . .
H5 H 0.378620 0.631954 0.491266 0.070 Uiso 1 1 calc R . . . .
C4 C 0.4399(6) 0.5289(7) 0.4905(6) 0.0508(19) Uani 1 1 d . U . . .
H4A H 0.404560 0.491566 0.476804 0.061 Uiso 1 1 calc R . . . .
H4B H 0.442162 0.525194 0.534033 0.061 Uiso 1 1 calc R . . . .
C52 C 0.2596(6) 0.2913(8) 0.2960(6) 0.055(2) Uani 1 1 d . U . . .
H52 H 0.221937 0.255503 0.283673 0.066 Uiso 1 1 calc R . . . .
C69 C 0.5344(8) 0.2263(9) 0.7636(6) 0.067(3) Uani 1 1 d . U . . .
H69 H 0.519164 0.236176 0.802561 0.081 Uiso 1 1 calc R . . . .
C37 C 0.5421(7) -0.0890(8) 0.4037(6) 0.061(2) Uani 1 1 d . U . . .
H37 H 0.504754 -0.124171 0.404351 0.073 Uiso 1 1 calc R . . . .
C74 C 0.5536(7) -0.0312(9) 0.6691(6) 0.066(2) Uani 1 1 d . U . . .
H74 H 0.574358 0.010397 0.691423 0.079 Uiso 1 1 calc R . . . .
C75 C 0.5716(9) -0.1143(10) 0.6785(8) 0.081(3) Uani 1 1 d . U . . .
H75 H 0.603540 -0.127974 0.707632 0.097 Uiso 1 1 calc R . . . .
C20 C 0.4222(7) 0.4453(9) 0.7075(6) 0.067(3) Uani 1 1 d . U . . .
H20 H 0.394637 0.456614 0.740496 0.080 Uiso 1 1 calc R . . . .
C9 C 0.5387(7) 0.6530(8) 0.3955(6) 0.063(2) Uani 1 1 d . U . . .
H9A H 0.581718 0.636291 0.377937 0.075 Uiso 1 1 calc R . . . .
H9B H 0.528753 0.708740 0.382022 0.075 Uiso 1 1 calc R . . . .
C78 C 0.4764(8) -0.0735(9) 0.5934(7) 0.071(3) Uani 1 1 d . U . . .
H78 H 0.445239 -0.060388 0.563446 0.086 Uiso 1 1 calc R . . . .
C76 C 0.5424(9) -0.1741(10) 0.6451(8) 0.079(3) Uani 1 1 d . U . . .
H76 H 0.555857 -0.228669 0.650436 0.095 Uiso 1 1 calc R . . . .
C77 C 0.4934(9) -0.1559(9) 0.6036(7) 0.080(3) Uani 1 1 d . U . . .
H77 H 0.471727 -0.197955 0.582538 0.096 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
Pd1 Sc1 2.6874(18) . ?
Pd1 P2 2.362(2) . ?
Pd1 P3 2.318(2) . ?
Pd1 P4 2.367(2) . ?
Sc1 P2 2.868(3) . ?
Sc1 P3 2.785(3) . ?
Sc1 P1 2.674(3) . ?
Sc1 N2 2.084(7) . ?
Sc1 N3 2.133(8) . ?
Sc1 N1 2.144(8) . ?
P2 N2 1.659(7) . ?
P2 C33 1.855(10) . ?
P2 C39 1.845(11) . ?
P3 N3 1.665(7) . ?
P3 C55 1.836(11) . ?
P3 C61 1.831(10) . ?
P1 N1 1.675(9) . ?
P1 C17 1.831(11) . ?
P1 C11 1.832(11) . ?
P4 C79 1.843(13) . ?
P4 C67 1.825(11) . ?
P4 C73 1.823(13) . ?
N2 C23 1.465(12) . ?
N3 C45 1.490(12) . ?
N1 C1 1.482(13) . ?
C34 H34 0.9300 . ?
C34 C33 1.375(15) . ?
C34 C35 1.394(15) . ?
C79 C84 1.388(17) . ?
C79 C80 1.378(16) . ?
C17 C22 1.390(15) . ?
C17 C18 1.408(15) . ?
C67 C72 1.382(17) . ?
C67 C68 1.381(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.522(16) . ?
C2 C3 1.545(15) . ?
C11 C16 1.388(15) . ?
C11 C12 1.395(15) . ?
C23 C24 1.526(15) . ?
C23 C29 1.540(15) . ?
C23 C26 1.551(14) . ?
C33 C38 1.371(16) . ?
C16 H16 0.9300 . ?
C16 C15 1.408(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(18) . ?
C14 C13 1.395(18) . ?
C45 C48 1.547(15) . ?
C45 C46 1.529(16) . ?
C45 C51 1.537(15) . ?
C55 C60 1.396(15) . ?
C55 C56 1.407(15) . ?
C62 H62 0.9300 . ?
C62 C61 1.407(15) . ?
C62 C63 1.378(16) . ?
C72 H72 0.9300 . ?
C72 C71 1.395(17) . ?
C1 C7 1.520(15) . ?
C1 C4 1.550(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.543(15) . ?
C43 H43 0.9300 . ?
C43 C44 1.392(16) . ?
C43 C42 1.361(18) . ?
C39 C40 1.381(14) . ?
C39 C44 1.415(15) . ?
C15 H15 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.362(16) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.536(15) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(16) . ?
C60 H60 0.9300 . ?
C60 C59 1.401(15) . ?
C61 C66 1.372(16) . ?
C49 H49 0.9800 . ?
C49 C50 1.511(18) . ?
C49 C54 1.525(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.549(15) . ?
C56 H56 0.9300 . ?
C56 C57 1.372(16) . ?
C73 C74 1.374(18) . ?
C73 C78 1.371(18) . ?
C13 H13 0.9300 . ?
C13 C12 1.391(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.325(17) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(18) . ?
C44 H44 0.9300 . ?
C84 H84 0.9300 . ?
C84 C83 1.370(17) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.522(14) . ?
C12 H12 0.9300 . ?
C71 H71 0.9300 . ?
C71 C70 1.399(18) . ?
C65 H65 0.9300 . ?
C65 C66 1.390(16) . ?
C65 C64 1.394(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(17) . ?
C58 H58 0.9300 . ?
C58 C59 1.369(17) . ?
C80 H80 0.9300 . ?
C80 C81 1.373(16) . ?
C59 H59 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.375(18) . ?
C66 H66 0.9300 . ?
C25 H25 0.9800 . ?
C25 C31 1.531(17) . ?
C25 C28 1.514(16) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C27 1.533(17) . ?
C32 C30 1.503(16) . ?
C38 H38 0.9300 . ?
C38 C37 1.363(16) . ?
C63 H63 0.9300 . ?
C63 C64 1.364(18) . ?
C70 H70 0.9300 . ?
C70 C69 1.350(19) . ?
C27 H27 0.9800 . ?
C27 C26 1.550(15) . ?
C27 C28 1.514(16) . ?
C30 H30 0.9800 . ?
C30 C31 1.530(16) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.530(15) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C64 H64 0.9300 . ?
C41 H41 0.9300 . ?
C81 H81 0.9300 . ?
C81 C82 1.388(17) . ?
C47 H47 0.9800 . ?
C47 C50 1.541(17) . ?
C47 C53 1.535(16) . ?
C82 H82 0.9300 . ?
C82 C83 1.363(17) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C83 H83 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.506(18) . ?
C21 H21 0.9300 . ?
C21 C20 1.370(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.547(16) . ?
C3 H3 0.9800 . ?
C3 C6 1.526(18) . ?
C3 C9 1.525(17) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.542(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C8 1.511(19) . ?
C10 C5 1.515(18) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C52 1.554(18) . ?
C8 H8 0.9800 . ?
C8 C9 1.513(19) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(18) . ?
C68 H68 0.9300 . ?
C68 C69 1.380(18) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C5 H5 0.9800 . ?
C5 C4 1.508(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C52 H52 0.9800 . ?
C69 H69 0.9300 . ?
C37 H37 0.9300 . ?
C74 H74 0.9300 . ?
C74 C75 1.406(19) . ?
C75 H75 0.9300 . ?
C75 C76 1.35(2) . ?
C20 H20 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C78 H78 0.9300 . ?
C78 C77 1.39(2) . ?
C76 H76 0.9300 . ?
C76 C77 1.37(2) . ?
C77 H77 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
P2 Pd1 Sc1 68.88(7) . . ?
P2 Pd1 P4 117.49(9) . . ?
P3 Pd1 Sc1 67.14(7) . . ?
P3 Pd1 P2 116.51(9) . . ?
P3 Pd1 P4 123.80(9) . . ?
P4 Pd1 Sc1 149.64(8) . . ?
Pd1 Sc1 P2 50.19(6) . . ?
Pd1 Sc1 P3 50.08(6) . . ?
P3 Sc1 P2 89.48(8) . . ?
P1 Sc1 Pd1 93.24(8) . . ?
P1 Sc1 P2 98.25(9) . . ?
P1 Sc1 P3 121.17(10) . . ?
N2 Sc1 Pd1 84.3(2) . . ?
N2 Sc1 P2 34.8(2) . . ?
N2 Sc1 P3 112.4(2) . . ?
N2 Sc1 P1 105.6(2) . . ?
N2 Sc1 N3 117.1(3) . . ?
N2 Sc1 N1 118.1(3) . . ?
N3 Sc1 Pd1 86.0(2) . . ?
N3 Sc1 P2 113.4(2) . . ?
N3 Sc1 P3 36.6(2) . . ?
N3 Sc1 P1 136.9(2) . . ?
N3 Sc1 N1 115.8(3) . . ?
N1 Sc1 Pd1 129.0(2) . . ?
N1 Sc1 P2 130.6(2) . . ?
N1 Sc1 P3 129.1(2) . . ?
N1 Sc1 P1 38.8(2) . . ?
Pd1 P2 Sc1 60.93(6) . . ?
N2 P2 Pd1 105.8(3) . . ?
N2 P2 Sc1 45.8(3) . . ?
N2 P2 C33 113.0(4) . . ?
N2 P2 C39 110.5(5) . . ?
C33 P2 Pd1 111.4(4) . . ?
C33 P2 Sc1 136.8(4) . . ?
C39 P2 Pd1 116.8(3) . . ?
C39 P2 Sc1 122.2(3) . . ?
C39 P2 C33 99.6(5) . . ?
Pd1 P3 Sc1 62.78(7) . . ?
N3 P3 Pd1 111.5(3) . . ?
N3 P3 Sc1 49.9(3) . . ?
N3 P3 C55 108.3(5) . . ?
N3 P3 C61 112.1(5) . . ?
C55 P3 Pd1 122.1(3) . . ?
C55 P3 Sc1 127.7(4) . . ?
C61 P3 Pd1 97.1(3) . . ?
C61 P3 Sc1 126.9(4) . . ?
C61 P3 C55 105.0(5) . . ?
N1 P1 Sc1 53.2(3) . . ?
N1 P1 C17 113.4(5) . . ?
N1 P1 C11 111.6(5) . . ?
C17 P1 Sc1 125.3(4) . . ?
C17 P1 C11 103.8(5) . . ?
C11 P1 Sc1 130.9(4) . . ?
C79 P4 Pd1 120.5(4) . . ?
C67 P4 Pd1 109.5(4) . . ?
C67 P4 C79 100.6(5) . . ?
C73 P4 Pd1 120.3(4) . . ?
C73 P4 C79 99.1(6) . . ?
C73 P4 C67 104.2(6) . . ?
P2 N2 Sc1 99.4(4) . . ?
C23 N2 Sc1 127.8(6) . . ?
C23 N2 P2 132.5(6) . . ?
P3 N3 Sc1 93.5(3) . . ?
C45 N3 Sc1 138.5(6) . . ?
C45 N3 P3 127.3(7) . . ?
P1 N1 Sc1 88.0(4) . . ?
C1 N1 Sc1 144.0(7) . . ?
C1 N1 P1 127.3(7) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(11) . . ?
C35 C34 H34 120.0 . . ?
C84 C79 P4 124.3(10) . . ?
C80 C79 P4 118.4(9) . . ?
C80 C79 C84 117.2(12) . . ?
C22 C17 P1 115.9(8) . . ?
C22 C17 C18 118.5(11) . . ?
C18 C17 P1 125.6(9) . . ?
C72 C67 P4 117.9(9) . . ?
C68 C67 P4 125.3(10) . . ?
C68 C67 C72 116.7(11) . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.2(10) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C16 C11 P1 124.1(9) . . ?
C16 C11 C12 117.3(10) . . ?
C12 C11 P1 118.1(8) . . ?
N2 C23 C24 112.4(8) . . ?
N2 C23 C29 113.8(8) . . ?
N2 C23 C26 106.3(8) . . ?
C24 C23 C29 109.7(9) . . ?
C24 C23 C26 108.0(9) . . ?
C29 C23 C26 106.2(9) . . ?
C34 C33 P2 122.2(8) . . ?
C38 C33 P2 119.9(9) . . ?
C38 C33 C34 117.8(10) . . ?
C11 C16 H16 119.2 . . ?
C11 C16 C15 121.6(12) . . ?
C15 C16 H16 119.2 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.6(12) . . ?
C13 C14 H14 119.7 . . ?
N3 C45 C48 108.7(8) . . ?
N3 C45 C46 109.2(8) . . ?
N3 C45 C51 116.2(9) . . ?
C46 C45 C48 108.0(9) . . ?
C46 C45 C51 108.0(9) . . ?
C51 C45 C48 106.4(9) . . ?
C60 C55 P3 125.2(9) . . ?
C60 C55 C56 118.2(10) . . ?
C56 C55 P3 116.6(8) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C63 C62 C61 121.2(12) . . ?
C67 C72 H72 118.4 . . ?
C67 C72 C71 123.1(12) . . ?
C71 C72 H72 118.4 . . ?
N1 C1 C2 106.7(9) . . ?
N1 C1 C7 115.7(9) . . ?
N1 C1 C4 109.5(9) . . ?
C2 C1 C4 107.1(9) . . ?
C7 C1 C2 106.8(10) . . ?
C7 C1 C4 110.6(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.5(9) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(12) . . ?
C40 C39 P2 122.2(8) . . ?
C40 C39 C44 118.6(10) . . ?
C44 C39 P2 118.7(8) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.4(12) . . ?
C14 C15 H15 120.3 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.5(12) . . ?
C21 C22 H22 119.7 . . ?
C45 C48 H48A 109.3 . . ?
C45 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 C45 111.8(10) . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.7(11) . . ?
C41 C40 H40 119.6 . . ?
C55 C60 H60 119.9 . . ?
C55 C60 C59 120.1(11) . . ?
C59 C60 H60 119.9 . . ?
C62 C61 P3 121.0(8) . . ?
C66 C61 P3 120.6(9) . . ?
C66 C61 C62 117.6(10) . . ?
C48 C49 H49 109.3 . . ?
C50 C49 C48 109.9(10) . . ?
C50 C49 H49 109.3 . . ?
C50 C49 C54 111.6(11) . . ?
C54 C49 C48 107.5(10) . . ?
C54 C49 H49 109.3 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 C30 110.6(9) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.3(11) . . ?
C57 C56 H56 119.8 . . ?
C74 C73 P4 123.6(10) . . ?
C78 C73 P4 117.1(10) . . ?
C78 C73 C74 119.3(13) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 118.9(13) . . ?
C12 C13 H13 120.5 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(12) . . ?
C36 C35 H35 119.4 . . ?
C56 C57 H57 119.4 . . ?
C56 C57 C58 121.3(12) . . ?
C58 C57 H57 119.4 . . ?
C43 C44 C39 118.9(11) . . ?
C43 C44 H44 120.6 . . ?
C39 C44 H44 120.6 . . ?
C79 C84 H84 119.2 . . ?
C83 C84 C79 121.7(12) . . ?
C83 C84 H84 119.2 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C45 112.4(10) . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(12) . . ?
C13 C12 H12 118.9 . . ?
C72 C71 H71 121.1 . . ?
C72 C71 C70 117.8(13) . . ?
C70 C71 H71 121.1 . . ?
C66 C65 H65 119.9 . . ?
C66 C65 C64 120.3(13) . . ?
C64 C65 H65 119.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(12) . . ?
C19 C18 H18 119.8 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.4(11) . . ?
C59 C58 H58 120.3 . . ?
C79 C80 H80 119.1 . . ?
C81 C80 C79 121.8(12) . . ?
C81 C80 H80 119.1 . . ?
C60 C59 H59 119.7 . . ?
C58 C59 C60 120.6(11) . . ?
C58 C59 H59 119.7 . . ?
C43 C42 H42 120.4 . . ?
C43 C42 C41 119.2(12) . . ?
C41 C42 H42 120.4 . . ?
C61 C66 C65 121.1(12) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C24 C25 H25 109.0 . . ?
C31 C25 C24 108.4(10) . . ?
C31 C25 H25 109.0 . . ?
C28 C25 C24 110.3(10) . . ?
C28 C25 H25 109.0 . . ?
C28 C25 C31 111.0(10) . . ?
H32A C32 H32B 108.2 . . ?
C27 C32 H32A 109.7 . . ?
C27 C32 H32B 109.7 . . ?
C30 C32 H32A 109.7 . . ?
C30 C32 H32B 109.7 . . ?
C30 C32 C27 109.8(10) . . ?
C33 C38 H38 119.2 . . ?
C37 C38 C33 121.6(12) . . ?
C37 C38 H38 119.2 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.7(12) . . ?
C64 C63 H63 119.7 . . ?
C71 C70 H70 120.4 . . ?
C69 C70 C71 119.3(13) . . ?
C69 C70 H70 120.4 . . ?
C32 C27 H27 109.5 . . ?
C32 C27 C26 108.5(10) . . ?
C26 C27 H27 109.5 . . ?
C28 C27 C32 110.5(11) . . ?
C28 C27 H27 109.5 . . ?
C28 C27 C26 109.4(10) . . ?
C29 C30 H30 109.5 . . ?
C32 C30 C29 109.6(10) . . ?
C32 C30 H30 109.5 . . ?
C32 C30 C31 109.6(11) . . ?
C31 C30 C29 109.1(9) . . ?
C31 C30 H30 109.5 . . ?
C45 C51 H51A 109.4 . . ?
C45 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 C45 111.0(10) . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.5(12) . . ?
C37 C36 H36 120.3 . . ?
C23 C26 H26A 109.4 . . ?
C23 C26 H26B 109.4 . . ?
C27 C26 C23 111.0(9) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C65 C64 H64 120.5 . . ?
C63 C64 C65 119.1(12) . . ?
C63 C64 H64 120.5 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.7(12) . . ?
C42 C41 H41 119.6 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.5(12) . . ?
C82 C81 H81 120.2 . . ?
C46 C47 H47 110.0 . . ?
C46 C47 C50 108.5(10) . . ?
C46 C47 C53 108.3(10) . . ?
C50 C47 H47 110.0 . . ?
C53 C47 H47 110.0 . . ?
C53 C47 C50 109.9(10) . . ?
C81 C82 H82 120.2 . . ?
C83 C82 C81 119.6(12) . . ?
C83 C82 H82 120.2 . . ?
C49 C50 C47 109.3(10) . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
C47 C50 H50A 109.8 . . ?
C47 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C84 C83 H83 119.9 . . ?
C82 C83 C84 120.2(12) . . ?
C82 C83 H83 119.9 . . ?
C47 C53 H53A 109.6 . . ?
C47 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C52 C53 C47 110.5(10) . . ?
C52 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C20 121.2(13) . . ?
C20 C21 H21 119.4 . . ?
C25 C31 H31A 109.8 . . ?
C25 C31 H31B 109.8 . . ?
C30 C31 C25 109.3(10) . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C1 C7 H7A 109.6 . . ?
C1 C7 H7B 109.6 . . ?
C1 C7 C8 110.3(10) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C2 C3 H3 110.0 . . ?
C6 C3 C2 108.9(11) . . ?
C6 C3 H3 110.0 . . ?
C9 C3 C2 107.8(10) . . ?
C9 C3 H3 110.0 . . ?
C9 C3 C6 110.1(11) . . ?
C3 C6 H6A 109.7 . . ?
C3 C6 H6B 109.7 . . ?
C3 C6 C5 109.8(11) . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H10A C10 H10B 108.1 . . ?
C8 C10 H10A 109.6 . . ?
C8 C10 H10B 109.6 . . ?
C8 C10 C5 110.1(11) . . ?
C5 C10 H10A 109.6 . . ?
C5 C10 H10B 109.6 . . ?
C49 C54 H54A 110.0 . . ?
C49 C54 H54B 110.0 . . ?
C49 C54 C52 108.6(10) . . ?
H54A C54 H54B 108.4 . . ?
C52 C54 H54A 110.0 . . ?
C52 C54 H54B 110.0 . . ?
C7 C8 H8 109.5 . . ?
C10 C8 C7 111.0(11) . . ?
C10 C8 H8 109.5 . . ?
C10 C8 C9 111.0(11) . . ?
C9 C8 C7 106.4(11) . . ?
C9 C8 H8 109.5 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(12) . . ?
C20 C19 H19 120.5 . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 121.0(13) . . ?
C69 C68 H68 119.5 . . ?
C25 C28 C27 108.7(10) . . ?
C25 C28 H28A 109.9 . . ?
C25 C28 H28B 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C6 C5 H5 109.8 . . ?
C10 C5 C6 109.2(12) . . ?
C10 C5 H5 109.8 . . ?
C4 C5 C6 108.0(10) . . ?
C4 C5 C10 110.2(10) . . ?
C4 C5 H5 109.8 . . ?
C1 C4 H4A 109.3 . . ?
C1 C4 H4B 109.3 . . ?
C5 C4 C1 111.5(11) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C51 C52 C54 109.5(10) . . ?
C51 C52 H52 109.5 . . ?
C53 C52 C51 109.4(10) . . ?
C53 C52 C54 109.6(11) . . ?
C53 C52 H52 109.5 . . ?
C54 C52 H52 109.5 . . ?
C70 C69 C68 121.9(13) . . ?
C70 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C38 C37 C36 119.7(13) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C73 C74 H74 120.1 . . ?
C73 C74 C75 119.7(14) . . ?
C75 C74 H74 120.1 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.9(15) . . ?
C76 C75 H75 120.1 . . ?
C21 C20 C19 120.3(13) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C3 C9 H9A 109.6 . . ?
C3 C9 H9B 109.6 . . ?
C8 C9 C3 110.1(11) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C73 C78 H78 119.6 . . ?
C73 C78 C77 120.7(15) . . ?
C77 C78 H78 119.6 . . ?
C75 C76 H76 119.4 . . ?
C75 C76 C77 121.2(15) . . ?
C77 C76 H76 119.4 . . ?
C78 C77 H77 120.5 . . ?
C76 C77 C78 119.0(15) . . ?
C76 C77 H77 120.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(5)
2 0.11(5)

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2006625'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-04-10
_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         'C84 H90 Lu N3 P4 Pd'
_chemical_formula_sum            'C84 H90 Lu N3 P4 Pd'
_chemical_formula_weight         1546.83
_chemical_absolute_configuration ?
_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'
Lu Lu -0.4720 5.8584 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   19.7190(13)
_cell_length_b                   16.2376(10)
_cell_length_c                   22.2512(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7124.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3343
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_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  0.0933
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            283355
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.655
_diffrn_reflns_theta_min         2.864
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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         0.941
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                14256
_reflns_number_total             16470
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 (Sheldrick, 2015)'
_refine_diff_density_max         3.760
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.075(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         16470
_refine_ls_number_restraints     2061
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.022
_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)+(0.0103P)²+77.9673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1351
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.925(13)
 0.075(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C6-C5 = C9-C8
 1.54 with sigma of 0.01
 C46-C45 = C53-C52 = C53-C47 = C54-C52 = C54-C49
 1.54 with sigma of 0.01
 C5-C10
 1.54 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C39 \\sim C45 \\sim C11 \\sim C55 \\sim C00E \\sim C00F \\sim C7 \\sim C17
\\sim C23 \\sim C8 \\sim C18 \\sim C22 \\sim C46 \\sim C60 \\sim C00O \\sim C44
\\sim C2 \\sim C1 \\sim C00S \\sim C56 \\sim C61 \\sim C53 \\sim C51 \\sim C37
\\sim C47 \\sim C12 \\sim C010 \\sim C16 \\sim C29 \\sim C34 \\sim C26 \\sim C3
\\sim C40 \\sim C27 \\sim C24 \\sim C15 \\sim C33 \\sim C9 \\sim C21 \\sim C38
\\sim C19 \\sim C58 \\sim C62 \\sim C01H \\sim C35 \\sim C36 \\sim C41 \\sim
C50 \\sim C20 \\sim C01N \\sim C28 \\sim C66 \\sim C01Q \\sim C59 \\sim C43
\\sim C65 \\sim C57 \\sim C42 \\sim C10 \\sim C30 \\sim C52 \\sim C49 \\sim C6
\\sim C32 \\sim C022 \\sim C31 \\sim C64 \\sim C4 \\sim C5 \\sim C54 \\sim C48
\\sim C029 \\sim C13 \\sim C63 \\sim C14 \\sim C02D \\sim C25 \\sim C02G \\sim
C02H \\sim C02I \\sim C02M \\sim C02P \\sim C02Q \\sim C030: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C8(H8), C47(H47), C3(H3), C27(H27), C30(H30), C52(H52), C49(H49), C5(H5),
 C25(H25)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C46(H46A,H46B), C2(H2A,H2B), C53(H53A,H53B), C51(H51A,H51B),
 C29(H29A,H29B), C26(H26A,H26B), C24(H24A,H24B), C9(H9A,H9B), C50(H50A,H50B),
 C28(H28A,H28B), C10(H10A,H10B), C6(H6A,H6B), C32(H32A,H32B), C31(H31A,H31B),
 C4(H4A,H4B), C54(H54A,H54B), C48(H48A,H48B)
5.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C43(H43), C42(H42), C41(H41), C40(H40), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C010(H010), C01H(H01H), C02G(H02G), C02I(H02I), C01Q(H01Q), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C022(H022), C02Q(H02Q), C02H(H02H),
 C00O(H00O), C00E(H00E), C66(H66), C65(H65), C64(H64), C63(H63), C62(H62),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C030(H030), C02P(H02P),
 C02D(H02D), C02M(H02M), C029(H029)
5.d Fitted hexagon refined as free rotating group:
 C39(C44,C43,C42,C41,C40), C11(C12,C13,C14,C15,C16), C55(C56,C57,C58,C59,C60),
 C00F(C010,C01H,C02G,C02I,C01Q), C17(C18,C19,C20,C21,C22), C00S(C022,C02Q,C02H,
 C00O,C00E), C61(C66,C65,C64,C63,C62), C33(C34,C35,C36,C37,C38), C01N(C030,C02P,
 C02D,C02M,C029)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.49504(2) 0.70771(2) 0.54748(3) 0.02869(10) Uani 1 1 d . . . . .
Pd1 Pd 0.51932(4) 0.84895(5) 0.48172(4) 0.03192(18) Uani 1 1 d . . . . .
P2 P 0.61465(13) 0.80726(18) 0.53644(14) 0.0318(7) Uani 1 1 d . . . . .
P1 P 0.41395(14) 0.85878(18) 0.53384(13) 0.0317(6) Uani 1 1 d . . . . .
P3 P 0.44384(16) 0.6148(2) 0.45379(15) 0.0356(6) Uani 1 1 d . . . . .
P4 P 0.52573(17) 0.9076(2) 0.38451(14) 0.0369(7) Uani 1 1 d . . . . .
N3 N 0.4735(5) 0.5772(6) 0.5182(6) 0.045(3) Uani 1 1 d . . . . .
N1 N 0.4113(5) 0.7813(6) 0.5821(4) 0.031(2) Uani 1 1 d . . . . .
N2 N 0.5953(5) 0.7367(7) 0.5881(4) 0.035(2) Uani 1 1 d . . . . .
C39 C 0.6952(4) 0.7779(6) 0.4988(4) 0.046(2) Uani 1 1 d . U . . .
C44 C 0.6940(4) 0.7054(5) 0.4656(4) 0.049(2) Uani 1 1 d G U . . .
H44 H 0.654425 0.674419 0.463419 0.059 Uiso 1 1 calc R . . . .
C43 C 0.7519(5) 0.6793(5) 0.4355(4) 0.057(3) Uani 1 1 d G U . . .
H43 H 0.751142 0.630854 0.413280 0.068 Uiso 1 1 calc R . . . .
C42 C 0.8111(4) 0.7257(6) 0.4387(5) 0.057(3) Uani 1 1 d G U . . .
H42 H 0.849874 0.708210 0.418649 0.069 Uiso 1 1 calc R . . . .
C41 C 0.8123(4) 0.7981(6) 0.4720(5) 0.057(3) Uani 1 1 d G U . . .
H41 H 0.851889 0.829131 0.474157 0.068 Uiso 1 1 calc R . . . .
C40 C 0.7544(4) 0.8242(5) 0.5020(4) 0.051(2) Uani 1 1 d G U . . .
H40 H 0.755173 0.872698 0.524297 0.061 Uiso 1 1 calc R . . . .
C45 C 0.4897(7) 0.4907(7) 0.5351(6) 0.050(2) Uani 1 1 d D U . . .
C11 C 0.4055(4) 0.9615(4) 0.5695(4) 0.045(2) Uani 1 1 d . U . . .
C12 C 0.4629(4) 1.0107(6) 0.5747(5) 0.056(2) Uani 1 1 d G U . . .
H12 H 0.504348 0.992030 0.560109 0.067 Uiso 1 1 calc R . . . .
C13 C 0.4584(4) 1.0878(5) 0.6015(5) 0.061(3) Uani 1 1 d G U . . .
H13 H 0.496760 1.120674 0.604973 0.074 Uiso 1 1 calc R . . . .
C14 C 0.3964(5) 1.1157(5) 0.6233(5) 0.060(3) Uani 1 1 d G U . . .
H14 H 0.393355 1.167238 0.641290 0.072 Uiso 1 1 calc R . . . .
C15 C 0.3390(4) 1.0665(5) 0.6182(5) 0.050(3) Uani 1 1 d G U . . .
H15 H 0.297538 1.085157 0.632743 0.060 Uiso 1 1 calc R . . . .
C16 C 0.3435(4) 0.9894(5) 0.5913(4) 0.046(2) Uani 1 1 d G U . . .
H16 H 0.305126 0.956513 0.587879 0.056 Uiso 1 1 calc R . . . .
C55 C 0.3568(3) 0.5767(6) 0.4384(4) 0.048(2) Uani 1 1 d . U . . .
C56 C 0.3308(4) 0.5683(6) 0.3806(4) 0.053(2) Uani 1 1 d G U . . .
H56 H 0.359109 0.575038 0.347498 0.064 Uiso 1 1 calc R . . . .
C57 C 0.2626(5) 0.5499(6) 0.3723(4) 0.056(3) Uani 1 1 d G U . . .
H57 H 0.245277 0.544317 0.333645 0.067 Uiso 1 1 calc R . . . .
C58 C 0.2204(3) 0.5399(6) 0.4218(5) 0.058(3) Uani 1 1 d G U . . .
H58 H 0.174746 0.527584 0.416198 0.070 Uiso 1 1 calc R . . . .
C59 C 0.2463(4) 0.5483(6) 0.4795(4) 0.056(3) Uani 1 1 d G U . . .
H59 H 0.218047 0.541571 0.512604 0.067 Uiso 1 1 calc R . . . .
C60 C 0.3145(4) 0.5667(6) 0.4878(3) 0.049(2) Uani 1 1 d G U . . .
H60 H 0.331880 0.572292 0.526459 0.059 Uiso 1 1 calc R . . . .
C00F C 0.6082(4) 0.9178(6) 0.3457(4) 0.053(2) Uani 1 1 d . U . . .
C010 C 0.6577(5) 0.8602(6) 0.3604(4) 0.055(2) Uani 1 1 d G U . . .
H010 H 0.649705 0.822071 0.390801 0.066 Uiso 1 1 calc R . . . .
C01H C 0.7191(5) 0.8597(6) 0.3298(5) 0.062(3) Uani 1 1 d G U . . .
H01H H 0.752225 0.821196 0.339652 0.075 Uiso 1 1 calc R . . . .
C02G C 0.7311(4) 0.9167(7) 0.2844(5) 0.063(3) Uani 1 1 d G U . . .
H02G H 0.772176 0.916364 0.263920 0.076 Uiso 1 1 calc R . . . .
C02I C 0.6816(5) 0.9743(6) 0.2697(4) 0.060(3) Uani 1 1 d G U . . .
H02I H 0.689606 1.012407 0.239336 0.072 Uiso 1 1 calc R . . . .
C01Q C 0.6202(5) 0.9748(6) 0.3003(5) 0.059(2) Uani 1 1 d G U . . .
H01Q H 0.587085 1.013284 0.290484 0.071 Uiso 1 1 calc R . . . .
C7 C 0.2926(7) 0.7718(10) 0.6263(7) 0.047(2) Uani 1 1 d . U . . .
H7A H 0.280124 0.827077 0.614058 0.057 Uiso 1 1 calc R . . . .
H7B H 0.279786 0.734206 0.594413 0.057 Uiso 1 1 calc R . . . .
C17 C 0.3366(4) 0.8598(5) 0.4858(4) 0.043(2) Uani 1 1 d . U . . .
C18 C 0.3188(5) 0.9316(4) 0.4557(4) 0.051(2) Uani 1 1 d G U . . .
H18 H 0.343085 0.979821 0.462265 0.061 Uiso 1 1 calc R . . . .
C19 C 0.2647(5) 0.9312(5) 0.4156(4) 0.057(3) Uani 1 1 d G U . . .
H19 H 0.252766 0.979255 0.395451 0.069 Uiso 1 1 calc R . . . .
C20 C 0.2284(4) 0.8591(6) 0.4058(4) 0.058(3) Uani 1 1 d G U . . .
H20 H 0.192169 0.858885 0.378974 0.070 Uiso 1 1 calc R . . . .
C21 C 0.2462(4) 0.7873(5) 0.4359(5) 0.054(3) Uani 1 1 d G U . . .
H21 H 0.221891 0.739081 0.429310 0.064 Uiso 1 1 calc R . . . .
C22 C 0.3003(5) 0.7877(4) 0.4759(4) 0.048(2) Uani 1 1 d G U . . .
H22 H 0.312211 0.739646 0.496125 0.057 Uiso 1 1 calc R . . . .
C23 C 0.6420(7) 0.6989(9) 0.6333(6) 0.046(2) Uani 1 1 d . U . . .
C8 C 0.2548(8) 0.7493(9) 0.6835(6) 0.051(2) Uani 1 1 d D U . . .
H8 H 0.205961 0.754212 0.676434 0.062 Uiso 1 1 calc R . . . .
C46 C 0.4958(8) 0.4883(9) 0.6034(6) 0.056(2) Uani 1 1 d D U . . .
H46A H 0.452575 0.502909 0.621301 0.068 Uiso 1 1 calc R . . . .
H46B H 0.529236 0.528257 0.616432 0.068 Uiso 1 1 calc R . . . .
C2 C 0.3902(8) 0.8224(9) 0.6882(6) 0.048(2) Uani 1 1 d . U . . .
H2A H 0.381083 0.879391 0.678045 0.057 Uiso 1 1 calc R . . . .
H2B H 0.438521 0.816765 0.695316 0.057 Uiso 1 1 calc R . . . .
C1 C 0.3696(7) 0.7675(8) 0.6361(6) 0.043(2) Uani 1 1 d . U . . .
C00S C 0.4788(5) 0.8434(6) 0.3312(4) 0.053(2) Uani 1 1 d . U . . .
C022 C 0.5021(5) 0.8267(7) 0.2735(4) 0.063(2) Uani 1 1 d G U . . .
H022 H 0.541642 0.851461 0.259589 0.076 Uiso 1 1 calc R . . . .
C02Q C 0.4664(6) 0.7729(7) 0.2366(4) 0.070(3) Uani 1 1 d G U . . .
H02Q H 0.482009 0.761729 0.198023 0.084 Uiso 1 1 calc R . . . .
C02H C 0.4073(5) 0.7359(7) 0.2574(4) 0.062(3) Uani 1 1 d G U . . .
H02H H 0.383409 0.699936 0.232699 0.075 Uiso 1 1 calc R . . . .
C00O C 0.3840(4) 0.7526(7) 0.3150(5) 0.060(3) Uani 1 1 d G U . . .
H00O H 0.344441 0.727875 0.328942 0.072 Uiso 1 1 calc R . . . .
C00E C 0.4197(5) 0.8064(7) 0.3519(4) 0.055(2) Uani 1 1 d G U . . .
H00E H 0.404073 0.817608 0.390509 0.066 Uiso 1 1 calc R . . . .
C61 C 0.4933(5) 0.5820(6) 0.3874(4) 0.049(2) Uani 1 1 d . U . . .
C66 C 0.4848(5) 0.5087(5) 0.3559(5) 0.059(2) Uani 1 1 d G U . . .
H66 H 0.451928 0.471162 0.367989 0.071 Uiso 1 1 calc R . . . .
C65 C 0.5255(6) 0.4917(5) 0.3065(5) 0.064(3) Uani 1 1 d G U . . .
H65 H 0.519840 0.442638 0.285433 0.077 Uiso 1 1 calc R . . . .
C64 C 0.5746(5) 0.5478(7) 0.2884(4) 0.070(3) Uani 1 1 d G U . . .
H64 H 0.601872 0.536390 0.255340 0.084 Uiso 1 1 calc R . . . .
C63 C 0.5831(5) 0.6211(6) 0.3199(5) 0.068(3) Uani 1 1 d G U . . .
H63 H 0.615993 0.658666 0.307802 0.081 Uiso 1 1 calc R . . . .
C62 C 0.5424(5) 0.6382(5) 0.3693(5) 0.058(3) Uani 1 1 d G U . . .
H62 H 0.548081 0.687192 0.390359 0.070 Uiso 1 1 calc R . . . .
C53 C 0.5837(7) 0.3760(9) 0.5958(6) 0.060(2) Uani 1 1 d D U . . .
H53A H 0.595216 0.320690 0.608702 0.072 Uiso 1 1 calc R . . . .
H53B H 0.619752 0.412782 0.608447 0.072 Uiso 1 1 calc R . . . .
C51 C 0.5560(8) 0.4637(9) 0.5073(8) 0.057(2) Uani 1 1 d . U . . .
H51A H 0.591156 0.502684 0.518341 0.068 Uiso 1 1 calc R . . . .
H51B H 0.551637 0.464501 0.463923 0.068 Uiso 1 1 calc R . . . .
C47 C 0.5167(7) 0.4025(9) 0.6244(8) 0.059(2) Uani 1 1 d D U . . .
H47 H 0.521078 0.401958 0.668317 0.070 Uiso 1 1 calc R . . . .
C29 C 0.5984(8) 0.6792(10) 0.6887(7) 0.052(2) Uani 1 1 d . U . . .
H29A H 0.581063 0.730070 0.705693 0.063 Uiso 1 1 calc R . . . .
H29B H 0.560084 0.645609 0.676824 0.063 Uiso 1 1 calc R . . . .
C26 C 0.6695(8) 0.6163(9) 0.6084(7) 0.053(2) Uani 1 1 d . U . . .
H26A H 0.631762 0.582222 0.595554 0.063 Uiso 1 1 calc R . . . .
H26B H 0.697797 0.627044 0.573649 0.063 Uiso 1 1 calc R . . . .
C3 C 0.3512(8) 0.7993(10) 0.7455(7) 0.052(2) Uani 1 1 d . U . . .
H3 H 0.364428 0.836843 0.777961 0.063 Uiso 1 1 calc R . . . .
C27 C 0.7110(8) 0.5699(10) 0.6560(7) 0.057(2) Uani 1 1 d . U . . .
H27 H 0.727379 0.517902 0.639010 0.069 Uiso 1 1 calc R . . . .
C24 C 0.7019(8) 0.7496(10) 0.6532(7) 0.053(2) Uani 1 1 d . U . . .
H24A H 0.686037 0.801803 0.669113 0.064 Uiso 1 1 calc R . . . .
H24B H 0.730658 0.761097 0.618821 0.064 Uiso 1 1 calc R . . . .
C33 C 0.6301(5) 0.9097(4) 0.5698(4) 0.045(2) Uani 1 1 d . U . . .
C34 C 0.6537(4) 0.9744(5) 0.5347(3) 0.049(2) Uani 1 1 d G U . . .
H34 H 0.665431 0.965153 0.494743 0.059 Uiso 1 1 calc R . . . .
C35 C 0.6596(5) 1.0528(4) 0.5591(4) 0.055(3) Uani 1 1 d G U . . .
H35 H 0.675424 1.096070 0.535554 0.065 Uiso 1 1 calc R . . . .
C36 C 0.6420(5) 1.0666(4) 0.6188(4) 0.057(2) Uani 1 1 d G U . . .
H36 H 0.646041 1.119065 0.635110 0.068 Uiso 1 1 calc R . . . .
C37 C 0.6184(5) 1.0019(6) 0.6539(3) 0.060(3) Uani 1 1 d G U . . .
H37 H 0.606665 1.011145 0.693855 0.071 Uiso 1 1 calc R . . . .
C38 C 0.6125(5) 0.9235(5) 0.6295(4) 0.052(2) Uani 1 1 d G U . . .
H38 H 0.596671 0.880227 0.653045 0.062 Uiso 1 1 calc R . . . .
C9 C 0.2751(7) 0.8071(9) 0.7344(6) 0.053(2) Uani 1 1 d D U . . .
H9A H 0.250409 0.792977 0.770694 0.064 Uiso 1 1 calc R . . . .
H9B H 0.263995 0.863467 0.723762 0.064 Uiso 1 1 calc R . . . .
C50 C 0.4604(9) 0.3406(9) 0.6047(9) 0.063(2) Uani 1 1 d . U . . .
H50A H 0.472018 0.285589 0.618187 0.075 Uiso 1 1 calc R . . . .
H50B H 0.417515 0.355930 0.622845 0.075 Uiso 1 1 calc R . . . .
C01N C 0.4913(6) 1.0114(5) 0.3726(5) 0.060(2) Uani 1 1 d . U . . .
C030 C 0.4439(6) 1.0289(6) 0.3282(5) 0.070(2) Uani 1 1 d G U . . .
H030 H 0.424431 0.986372 0.306226 0.083 Uiso 1 1 calc R . . . .
C02P C 0.4255(6) 1.1101(7) 0.3167(5) 0.081(3) Uani 1 1 d G U . . .
H02P H 0.393799 1.121794 0.287041 0.098 Uiso 1 1 calc R . . . .
C02D C 0.4546(7) 1.1737(5) 0.3497(6) 0.080(3) Uani 1 1 d G U . . .
H02D H 0.442341 1.227972 0.341967 0.096 Uiso 1 1 calc R . . . .
C02M C 0.5021(7) 1.1562(6) 0.3941(6) 0.084(3) Uani 1 1 d G U . . .
H02M H 0.521516 1.198729 0.416078 0.100 Uiso 1 1 calc R . . . .
C029 C 0.5204(6) 1.0750(7) 0.4056(5) 0.074(3) Uani 1 1 d G U . . .
H029 H 0.552149 1.063307 0.435264 0.089 Uiso 1 1 calc R . . . .
C28 C 0.7701(8) 0.6219(11) 0.6740(8) 0.061(2) Uani 1 1 d . U . . .
H28A H 0.798143 0.633250 0.639172 0.074 Uiso 1 1 calc R . . . .
H28B H 0.797403 0.592857 0.703389 0.074 Uiso 1 1 calc R . . . .
C10 C 0.2713(7) 0.6600(9) 0.7016(7) 0.054(2) Uani 1 1 d D U . . .
H10A H 0.246706 0.645282 0.737728 0.065 Uiso 1 1 calc R . . . .
H10B H 0.258008 0.622581 0.669721 0.065 Uiso 1 1 calc R . . . .
C30 C 0.6395(8) 0.6339(10) 0.7359(7) 0.056(2) Uani 1 1 d . U . . .
H30 H 0.611034 0.622139 0.770899 0.067 Uiso 1 1 calc R . . . .
C52 C 0.5771(7) 0.3782(8) 0.5272(6) 0.060(2) Uani 1 1 d D U . . .
H52 H 0.620245 0.362987 0.508419 0.073 Uiso 1 1 calc R . . . .
C49 C 0.4540(7) 0.3416(8) 0.5377(8) 0.064(2) Uani 1 1 d D U . . .
H49 H 0.418846 0.302381 0.525293 0.077 Uiso 1 1 calc R . . . .
C6 C 0.3690(8) 0.7112(9) 0.7635(6) 0.055(2) Uani 1 1 d D U . . .
H6A H 0.417366 0.706432 0.770652 0.066 Uiso 1 1 calc R . . . .
H6B H 0.345377 0.696433 0.800243 0.066 Uiso 1 1 calc R . . . .
C32 C 0.6669(8) 0.5522(10) 0.7090(7) 0.059(2) Uani 1 1 d . U . . .
H32A H 0.692784 0.522797 0.739201 0.071 Uiso 1 1 calc R . . . .
H32B H 0.629242 0.517623 0.696770 0.071 Uiso 1 1 calc R . . . .
C31 C 0.7005(8) 0.6877(11) 0.7549(7) 0.059(2) Uani 1 1 d . U . . .
H31A H 0.684494 0.739142 0.771955 0.071 Uiso 1 1 calc R . . . .
H31B H 0.726979 0.659248 0.785225 0.071 Uiso 1 1 calc R . . . .
C4 C 0.3863(8) 0.6769(9) 0.6557(7) 0.050(2) Uani 1 1 d . U . . .
H4A H 0.373997 0.639299 0.623590 0.060 Uiso 1 1 calc R . . . .
H4B H 0.434616 0.671642 0.662763 0.060 Uiso 1 1 calc R . . . .
C5 C 0.3478(7) 0.6537(9) 0.7127(6) 0.054(2) Uani 1 1 d D U . . .
H5 H 0.359074 0.596859 0.723706 0.065 Uiso 1 1 calc R . . . .
C54 C 0.5214(7) 0.3179(9) 0.5085(8) 0.066(3) Uani 1 1 d D U . . .
H54A H 0.516608 0.318468 0.465163 0.079 Uiso 1 1 calc R . . . .
H54B H 0.533869 0.262617 0.520724 0.079 Uiso 1 1 calc R . . . .
C48 C 0.4337(8) 0.4299(9) 0.5167(8) 0.059(2) Uani 1 1 d . U . . .
H48A H 0.427952 0.430789 0.473431 0.070 Uiso 1 1 calc R . . . .
H48B H 0.391123 0.445814 0.535134 0.070 Uiso 1 1 calc R . . . .
C25 C 0.7434(8) 0.7047(10) 0.7015(7) 0.057(2) Uani 1 1 d . U . . .
H25 H 0.781996 0.738978 0.713333 0.069 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
Lu1 Pd1 2.7623(10) . ?
Lu1 P2 2.870(3) . ?
Lu1 P1 2.944(3) . ?
Lu1 P3 2.765(3) . ?
Lu1 N3 2.257(10) . ?
Lu1 N1 2.179(9) . ?
Lu1 N2 2.224(9) . ?
Pd1 P2 2.340(3) . ?
Pd1 P1 2.385(3) . ?
Pd1 P4 2.367(3) . ?
P2 N2 1.667(10) . ?
P2 C39 1.858(7) . ?
P2 C33 1.847(7) . ?
P1 N1 1.655(10) . ?
P1 C11 1.855(7) . ?
P1 C17 1.862(7) . ?
P3 N3 1.665(13) . ?
P3 C55 1.857(7) . ?
P3 C61 1.849(8) . ?
P4 C00F 1.849(8) . ?
P4 C00S 1.831(8) . ?
P4 C01N 1.836(9) . ?
N3 C45 1.488(15) . ?
N1 C1 1.473(16) . ?
N2 C23 1.496(15) . ?
C39 C44 1.3900 . ?
C39 C40 1.3900 . ?
C44 C43 1.3900 . ?
C43 C42 1.3900 . ?
C42 C41 1.3900 . ?
C41 C40 1.3900 . ?
C45 C46 1.525(13) . ?
C45 C51 1.51(2) . ?
C45 C48 1.536(18) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C00F C010 1.3900 . ?
C00F C01Q 1.3900 . ?
C010 C01H 1.3900 . ?
C01H C02G 1.3900 . ?
C02G C02I 1.3900 . ?
C02I C01Q 1.3900 . ?
C7 C8 1.520(19) . ?
C7 C1 1.535(19) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C23 C29 1.54(2) . ?
C23 C26 1.55(2) . ?
C23 C24 1.507(19) . ?
C8 C9 1.525(12) . ?
C8 C10 1.54(2) . ?
C46 C47 1.527(19) . ?
C2 C1 1.52(2) . ?
C2 C3 1.54(2) . ?
C1 C4 1.570(19) . ?
C00S C022 1.3900 . ?
C00S C00E 1.3900 . ?
C022 C02Q 1.3900 . ?
C02Q C02H 1.3900 . ?
C02H C00O 1.3900 . ?
C00O C00E 1.3900 . ?
C61 C66 1.3900 . ?
C61 C62 1.3900 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
C64 C63 1.3900 . ?
C63 C62 1.3900 . ?
C53 C47 1.529(12) . ?
C53 C52 1.531(12) . ?
C51 C52 1.516(18) . ?
C47 C50 1.56(2) . ?
C29 C30 1.515(19) . ?
C26 C27 1.536(19) . ?
C3 C9 1.53(2) . ?
C3 C6 1.53(2) . ?
C27 C28 1.49(2) . ?
C27 C32 1.49(2) . ?
C24 C25 1.53(2) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C50 C49 1.50(3) . ?
C01N C030 1.3900 . ?
C01N C029 1.3900 . ?
C030 C02P 1.3900 . ?
C02P C02D 1.3900 . ?
C02D C02M 1.3900 . ?
C02M C029 1.3900 . ?
C28 C25 1.57(2) . ?
C10 C5 1.531(12) . ?
C30 C32 1.55(2) . ?
C30 C31 1.55(2) . ?
C52 C54 1.529(12) . ?
C49 C54 1.528(12) . ?
C49 C48 1.560(19) . ?
C6 C5 1.526(12) . ?
C31 C25 1.48(2) . ?
C4 C5 1.52(2) . ?

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 Lu1 P2 49.04(6) . . ?
Pd1 Lu1 P1 49.28(6) . . ?
Pd1 Lu1 P3 96.72(7) . . ?
P2 Lu1 P1 88.18(8) . . ?
P3 Lu1 P2 122.89(10) . . ?
P3 Lu1 P1 100.30(9) . . ?
N3 Lu1 Pd1 131.3(3) . . ?
N3 Lu1 P2 131.2(3) . . ?
N3 Lu1 P1 130.6(3) . . ?
N3 Lu1 P3 37.0(3) . . ?
N1 Lu1 Pd1 82.1(3) . . ?
N1 Lu1 P2 110.1(3) . . ?
N1 Lu1 P1 33.7(3) . . ?
N1 Lu1 P3 106.8(3) . . ?
N1 Lu1 N3 118.3(4) . . ?
N1 Lu1 N2 114.4(4) . . ?
N2 Lu1 Pd1 83.4(3) . . ?
N2 Lu1 P2 35.4(3) . . ?
N2 Lu1 P1 110.4(3) . . ?
N2 Lu1 P3 138.3(3) . . ?
N2 Lu1 N3 118.9(4) . . ?
P2 Pd1 Lu1 67.88(7) . . ?
P2 Pd1 P1 117.79(11) . . ?
P2 Pd1 P4 123.31(12) . . ?
P1 Pd1 Lu1 69.33(7) . . ?
P4 Pd1 Lu1 145.84(9) . . ?
P4 Pd1 P1 117.64(11) . . ?
Pd1 P2 Lu1 63.08(7) . . ?
N2 P2 Lu1 50.6(3) . . ?
N2 P2 Pd1 111.9(4) . . ?
N2 P2 C39 109.3(5) . . ?
N2 P2 C33 112.3(5) . . ?
C39 P2 Lu1 126.6(3) . . ?
C39 P2 Pd1 121.8(3) . . ?
C33 P2 Lu1 127.4(3) . . ?
C33 P2 Pd1 94.6(3) . . ?
C33 P2 C39 105.8(4) . . ?
Pd1 P1 Lu1 61.39(7) . . ?
N1 P1 Lu1 46.9(3) . . ?
N1 P1 Pd1 107.0(3) . . ?
N1 P1 C11 113.7(5) . . ?
N1 P1 C17 110.7(5) . . ?
C11 P1 Lu1 138.9(3) . . ?
C11 P1 Pd1 110.3(3) . . ?
C11 P1 C17 99.4(4) . . ?
C17 P1 Lu1 120.8(3) . . ?
C17 P1 Pd1 115.8(3) . . ?
N3 P3 Lu1 54.7(4) . . ?
N3 P3 C55 111.3(5) . . ?
N3 P3 C61 113.4(5) . . ?
C55 P3 Lu1 131.2(3) . . ?
C61 P3 Lu1 124.6(3) . . ?
C61 P3 C55 104.1(5) . . ?
C00F P4 Pd1 120.6(4) . . ?
C00S P4 Pd1 109.7(4) . . ?
C00S P4 C00F 101.1(5) . . ?
C00S P4 C01N 104.0(5) . . ?
C01N P4 Pd1 118.8(4) . . ?
C01N P4 C00F 100.1(5) . . ?
P3 N3 Lu1 88.3(4) . . ?
C45 N3 Lu1 140.6(9) . . ?
C45 N3 P3 129.7(9) . . ?
P1 N1 Lu1 99.4(4) . . ?
C1 N1 Lu1 128.9(8) . . ?
C1 N1 P1 131.5(8) . . ?
P2 N2 Lu1 94.0(4) . . ?
C23 N2 Lu1 137.2(8) . . ?
C23 N2 P2 127.2(8) . . ?
C44 C39 P2 116.3(5) . . ?
C44 C39 C40 120.0 . . ?
C40 C39 P2 123.7(5) . . ?
C39 C44 C43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C42 C41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C41 C40 C39 120.0 . . ?
N3 C45 C46 107.0(11) . . ?
N3 C45 C51 110.9(11) . . ?
N3 C45 C48 112.7(10) . . ?
C46 C45 C48 107.7(12) . . ?
C51 C45 C46 109.4(12) . . ?
C51 C45 C48 109.1(12) . . ?
C12 C11 P1 118.6(5) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 P1 121.4(5) . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C11 120.0 . . ?
C56 C55 P3 123.0(5) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 P3 116.5(5) . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C010 C00F P4 116.6(6) . . ?
C010 C00F C01Q 120.0 . . ?
C01Q C00F P4 123.2(6) . . ?
C00F C010 C01H 120.0 . . ?
C02G C01H C010 120.0 . . ?
C02I C02G C01H 120.0 . . ?
C01Q C02I C02G 120.0 . . ?
C02I C01Q C00F 120.0 . . ?
C8 C7 C1 110.8(12) . . ?
C18 C17 P1 119.4(5) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 P1 120.3(5) . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C21 C20 C19 120.0 . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C17 120.0 . . ?
N2 C23 C29 106.3(11) . . ?
N2 C23 C26 109.3(11) . . ?
N2 C23 C24 117.1(12) . . ?
C29 C23 C26 107.6(12) . . ?
C24 C23 C29 108.4(12) . . ?
C24 C23 C26 107.7(12) . . ?
C7 C8 C9 110.2(12) . . ?
C7 C8 C10 110.0(12) . . ?
C9 C8 C10 109.4(12) . . ?
C45 C46 C47 110.5(12) . . ?
C1 C2 C3 111.0(12) . . ?
N1 C1 C7 115.5(11) . . ?
N1 C1 C2 112.6(11) . . ?
N1 C1 C4 104.6(10) . . ?
C7 C1 C4 106.8(12) . . ?
C2 C1 C7 110.3(12) . . ?
C2 C1 C4 106.4(11) . . ?
C022 C00S P4 122.8(6) . . ?
C022 C00S C00E 120.0 . . ?
C00E C00S P4 117.0(6) . . ?
C00S C022 C02Q 120.0 . . ?
C022 C02Q C02H 120.0 . . ?
C00O C02H C02Q 120.0 . . ?
C00E C00O C02H 120.0 . . ?
C00O C00E C00S 120.0 . . ?
C66 C61 P3 125.8(5) . . ?
C66 C61 C62 120.0 . . ?
C62 C61 P3 114.2(5) . . ?
C65 C66 C61 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C63 C62 C61 120.0 . . ?
C47 C53 C52 109.6(13) . . ?
C45 C51 C52 112.6(13) . . ?
C46 C47 C53 111.2(13) . . ?
C46 C47 C50 108.0(12) . . ?
C53 C47 C50 108.4(13) . . ?
C30 C29 C23 110.9(12) . . ?
C27 C26 C23 111.4(13) . . ?
C9 C3 C2 109.8(12) . . ?
C9 C3 C6 110.2(13) . . ?
C6 C3 C2 109.4(13) . . ?
C28 C27 C26 108.8(13) . . ?
C32 C27 C26 109.2(13) . . ?
C32 C27 C28 110.6(14) . . ?
C23 C24 C25 111.3(13) . . ?
C34 C33 P2 120.6(5) . . ?
C34 C33 C38 120.0 . . ?
C38 C33 P2 119.2(5) . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C33 120.0 . . ?
C8 C9 C3 109.0(12) . . ?
C49 C50 C47 109.5(14) . . ?
C030 C01N P4 122.6(6) . . ?
C030 C01N C029 120.0 . . ?
C029 C01N P4 117.0(6) . . ?
C02P C030 C01N 120.0 . . ?
C030 C02P C02D 120.0 . . ?
C02M C02D C02P 120.0 . . ?
C029 C02M C02D 120.0 . . ?
C02M C029 C01N 120.0 . . ?
C27 C28 C25 109.1(13) . . ?
C5 C10 C8 108.3(12) . . ?
C29 C30 C32 109.5(13) . . ?
C29 C30 C31 109.4(13) . . ?
C31 C30 C32 108.5(13) . . ?
C51 C52 C53 109.7(12) . . ?
C51 C52 C54 108.0(12) . . ?
C54 C52 C53 108.5(13) . . ?
C50 C49 C54 110.2(14) . . ?
C50 C49 C48 109.2(13) . . ?
C54 C49 C48 109.1(13) . . ?
C5 C6 C3 108.4(12) . . ?
C27 C32 C30 110.0(14) . . ?
C25 C31 C30 109.1(14) . . ?
C5 C4 C1 111.0(12) . . ?
C6 C5 C10 110.4(13) . . ?
C4 C5 C10 109.8(12) . . ?
C4 C5 C6 109.2(12) . . ?
C49 C54 C52 110.4(12) . . ?
C45 C48 C49 109.1(12) . . ?
C24 C25 C28 108.3(13) . . ?
C31 C25 C24 110.2(13) . . ?
C31 C25 C28 110.2(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.925(13)
2 0.075(13)

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2006618'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-05
_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'
_chemical_formula_sum            'C66 H75 N3 P3 Yb'
_chemical_formula_weight         1176.24
_chemical_absolute_configuration ?
_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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   23.614(5)
_cell_length_b                   13.421(3)
_cell_length_c                   20.275(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.22(3)
_cell_angle_gamma                90
_cell_volume                     6388(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9395
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2428
_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  0.0388
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            138163
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.689
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.983
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                14553
_reflns_number_total             14758
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.491
_refine_diff_density_min         -4.036
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.120(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         14758
_refine_ls_number_restraints     1641
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+39.9556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1047
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.880(11)
 0.120(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C30-C29 = C31-C30 = C25-C24 = C24-C23 = C26-C23 = C27-C26 = C28-C27 = C32-C27
 = C32-C30 = C28-C25 = C31-C25 = C29-C23
 1.54 with sigma of 0.02
 C29-C23 = C32-C27 = C30-C29 = C32-C30 = C31-C30 = C25-C24 = C28-C25 = C28-C27
 = C53-C50 = C50-C49 = C54-C52 = C50-C48
 1.54 with sigma of 0.001
 C53-C52
 1.54 with sigma of 0.0005
 C9-C8 = C9-C3 = C6-C3 = C6-C5 = C5-C10
 1.54 with sigma of 0.0005
 C31-C25
 1.54 with sigma of 0.0005
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C25(H25), C27(H27), C30(H30), C47(H47), C50(H50),
 C52(H52)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,
 H10B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
 C31(H31A,H31B), C32(H32A,H32B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,H49B),
  C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C66(H66), C62(H62), C63(H63), C64(H64), C65(H65)
5.d Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C17(C18,C19,C20,C21,C22), C33(C34,C35,C36,C37,C38),
 C39(C40,C41,C42,C43,C44), C55(C56,C57,C58,C59,C60), C66(C61,C62,C63,C64,C65)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.00556(10) -0.23499(2) 0.49726(12) 0.02418(8) Uani 1 1 d . . . . .
P1 P 0.03128(13) -0.06798(15) 0.57022(16) 0.0316(4) Uani 1 1 d . . . . .
P2 P 0.09505(13) -0.36093(16) 0.52787(16) 0.0291(4) Uani 1 1 d . . . . .
P3 P -0.08070(13) -0.33044(17) 0.54878(16) 0.0298(4) Uani 1 1 d . . . . .
N1 N -0.0054(3) -0.0716(4) 0.4957(4) 0.0278(13) Uani 1 1 d . U . . .
N2 N 0.0817(3) -0.2952(5) 0.4597(4) 0.0281(14) Uani 1 1 d . U . . .
N3 N -0.0752(3) -0.3147(5) 0.4693(3) 0.0226(12) Uani 1 1 d . U . . .
C1 C -0.0392(4) 0.0066(6) 0.4585(5) 0.0396(15) Uani 1 1 d . U . . .
C2 C -0.0267(4) 0.0034(7) 0.3856(5) 0.0443(16) Uani 1 1 d . U . . .
H2A H 0.013251 0.018069 0.383241 0.053 Uiso 1 1 calc R . . . .
H2B H -0.034175 -0.063134 0.368117 0.053 Uiso 1 1 calc R . . . .
C3 C -0.0632(3) 0.0784(6) 0.3429(5) 0.0517(18) Uani 1 1 d D U . . .
H3 H -0.054868 0.074736 0.296678 0.062 Uiso 1 1 calc R . . . .
C4 C -0.0275(4) 0.1131(7) 0.4845(5) 0.0463(16) Uani 1 1 d . U . . .
H4A H -0.035436 0.116839 0.530416 0.056 Uiso 1 1 calc R . . . .
H4B H 0.012476 0.128734 0.483081 0.056 Uiso 1 1 calc R . . . .
C5 C -0.0638(3) 0.1894(7) 0.4437(3) 0.0520(18) Uani 1 1 d D U . . .
H5 H -0.055485 0.256467 0.461240 0.062 Uiso 1 1 calc R . . . .
C6 C -0.0518(5) 0.1842(6) 0.3706(3) 0.0544(19) Uani 1 1 d D U . . .
H6A H -0.076028 0.231382 0.344563 0.065 Uiso 1 1 calc R . . . .
H6B H -0.012469 0.202252 0.367184 0.065 Uiso 1 1 calc R . . . .
C7 C -0.1022(4) -0.0156(7) 0.4616(5) 0.0436(16) Uani 1 1 d . U . . .
H7A H -0.110494 -0.013439 0.507388 0.052 Uiso 1 1 calc R . . . .
H7B H -0.110733 -0.082153 0.444691 0.052 Uiso 1 1 calc R . . . .
C8 C -0.1397(5) 0.0604(8) 0.4206(3) 0.0540(19) Uani 1 1 d D U . . .
H8 H -0.179972 0.044583 0.422922 0.065 Uiso 1 1 calc R . . . .
C9 C -0.1266(3) 0.0564(9) 0.3478(3) 0.0543(19) Uani 1 1 d D U . . .
H9A H -0.136048 -0.009057 0.329613 0.065 Uiso 1 1 calc R . . . .
H9B H -0.149855 0.105074 0.321962 0.065 Uiso 1 1 calc R . . . .
C10 C -0.1269(3) 0.1640(8) 0.4478(6) 0.0564(19) Uani 1 1 d D U . . .
H10A H -0.135136 0.167236 0.493615 0.068 Uiso 1 1 calc R . . . .
H10B H -0.150942 0.212234 0.422449 0.068 Uiso 1 1 calc R . . . .
C11 C -0.0089(2) -0.0017(4) 0.6285(3) 0.0395(15) Uani 1 1 d . U . . .
C12 C 0.0074(2) 0.0888(4) 0.6580(3) 0.0448(17) Uani 1 1 d G U . . .
H12 H 0.042068 0.117391 0.650787 0.054 Uiso 1 1 calc R . . . .
C13 C -0.0282(3) 0.1367(4) 0.6983(3) 0.0474(19) Uani 1 1 d G U . . .
H13 H -0.017244 0.197251 0.718020 0.057 Uiso 1 1 calc R . . . .
C14 C -0.0800(2) 0.0940(4) 0.7090(3) 0.0440(18) Uani 1 1 d G U . . .
H14 H -0.103772 0.126041 0.735990 0.053 Uiso 1 1 calc R . . . .
C15 C -0.0963(2) 0.0035(4) 0.6795(3) 0.0454(18) Uani 1 1 d G U . . .
H15 H -0.130987 -0.025030 0.686728 0.055 Uiso 1 1 calc R . . . .
C16 C -0.0608(3) -0.0443(4) 0.6392(3) 0.0414(17) Uani 1 1 d G U . . .
H16 H -0.071675 -0.104892 0.619495 0.050 Uiso 1 1 calc R . . . .
C17 C 0.0986(2) 0.0001(5) 0.5724(4) 0.0462(17) Uani 1 1 d . U . . .
C18 C 0.1178(3) 0.0310(6) 0.5133(3) 0.057(2) Uani 1 1 d G U . . .
H18 H 0.094497 0.023830 0.473543 0.068 Uiso 1 1 calc R . . . .
C19 C 0.1717(3) 0.0726(6) 0.5136(4) 0.067(2) Uani 1 1 d G U . . .
H19 H 0.184503 0.093317 0.474050 0.081 Uiso 1 1 calc R . . . .
C20 C 0.2064(2) 0.0833(6) 0.5730(4) 0.068(2) Uani 1 1 d G U . . .
H20 H 0.242511 0.111202 0.573252 0.081 Uiso 1 1 calc R . . . .
C21 C 0.1873(3) 0.0524(6) 0.6322(4) 0.071(3) Uani 1 1 d G U . . .
H21 H 0.210514 0.059601 0.671948 0.086 Uiso 1 1 calc R . . . .
C22 C 0.1333(3) 0.0108(6) 0.6319(3) 0.059(2) Uani 1 1 d G U . . .
H22 H 0.120508 -0.009886 0.671442 0.070 Uiso 1 1 calc R . . . .
C23 C 0.1178(5) -0.2708(8) 0.4071(6) 0.062(2) Uani 1 1 d D U . . .
C24 C 0.0828(6) -0.1982(13) 0.3590(7) 0.086(2) Uani 1 1 d D U . . .
H24A H 0.048446 -0.231479 0.339799 0.103 Uiso 1 1 calc R . . . .
H24B H 0.071571 -0.141028 0.383721 0.103 Uiso 1 1 calc R . . . .
C25 C 0.1168(5) -0.1622(9) 0.3028(6) 0.089(3) Uani 1 1 d D U . . .
H25 H 0.092796 -0.122597 0.270158 0.106 Uiso 1 1 calc R . . . .
C26 C 0.1664(6) -0.2027(12) 0.4338(7) 0.077(2) Uani 1 1 d D U . . .
H26A H 0.150208 -0.145540 0.454225 0.093 Uiso 1 1 calc R . . . .
H26B H 0.189606 -0.238223 0.468598 0.093 Uiso 1 1 calc R . . . .
C27 C 0.2053(6) -0.1646(10) 0.3850(6) 0.090(3) Uani 1 1 d D U . . .
H27 H 0.236198 -0.124419 0.407658 0.108 Uiso 1 1 calc R . . . .
C28 C 0.1682(5) -0.1014(11) 0.3337(6) 0.089(3) Uani 1 1 d D U . . .
H28A H 0.154913 -0.042510 0.355112 0.107 Uiso 1 1 calc R . . . .
H28B H 0.190824 -0.079881 0.299147 0.107 Uiso 1 1 calc R . . . .
C29 C 0.1460(6) -0.3569(9) 0.3726(7) 0.086(2) Uani 1 1 d D U . . .
H29A H 0.116779 -0.402524 0.353745 0.103 Uiso 1 1 calc R . . . .
H29B H 0.171022 -0.393152 0.405312 0.103 Uiso 1 1 calc R . . . .
C30 C 0.1806(5) -0.3198(11) 0.3173(6) 0.094(3) Uani 1 1 d D U . . .
H30 H 0.195484 -0.375819 0.293393 0.113 Uiso 1 1 calc R . . . .
C31 C 0.1396(7) -0.2559(9) 0.2706(7) 0.096(3) Uani 1 1 d D U . . .
H31A H 0.159130 -0.235384 0.233125 0.115 Uiso 1 1 calc R . . . .
H31B H 0.107484 -0.296887 0.253530 0.115 Uiso 1 1 calc R . . . .
C32 C 0.2294(6) -0.2536(10) 0.3492(8) 0.093(3) Uani 1 1 d D U . . .
H32A H 0.254114 -0.292600 0.380647 0.111 Uiso 1 1 calc R . . . .
H32B H 0.251834 -0.229542 0.315154 0.111 Uiso 1 1 calc R . . . .
C33 C 0.1657(2) -0.3376(5) 0.5720(4) 0.0447(17) Uani 1 1 d . U . . .
C34 C 0.1694(3) -0.2580(5) 0.6161(4) 0.059(2) Uani 1 1 d G U . . .
H34 H 0.137414 -0.219319 0.620890 0.071 Uiso 1 1 calc R . . . .
C35 C 0.2210(3) -0.2361(5) 0.6531(4) 0.062(2) Uani 1 1 d G U . . .
H35 H 0.223468 -0.182780 0.682554 0.075 Uiso 1 1 calc R . . . .
C36 C 0.2688(2) -0.2938(6) 0.6459(4) 0.060(2) Uani 1 1 d G U . . .
H36 H 0.303279 -0.279165 0.670638 0.072 Uiso 1 1 calc R . . . .
C37 C 0.2650(2) -0.3735(5) 0.6018(4) 0.055(2) Uani 1 1 d G U . . .
H37 H 0.297037 -0.412091 0.597057 0.066 Uiso 1 1 calc R . . . .
C38 C 0.2135(3) -0.3953(5) 0.5649(4) 0.0544(19) Uani 1 1 d G U . . .
H38 H 0.210984 -0.448633 0.535391 0.065 Uiso 1 1 calc R . . . .
C39 C 0.0986(3) -0.4954(4) 0.5167(4) 0.0554(19) Uani 1 1 d . U . . .
C40 C 0.0794(4) -0.5405(6) 0.4568(4) 0.070(2) Uani 1 1 d G U . . .
H40 H 0.068368 -0.501649 0.419627 0.084 Uiso 1 1 calc R . . . .
C41 C 0.0767(4) -0.6438(6) 0.4523(4) 0.084(3) Uani 1 1 d G U . . .
H41 H 0.063852 -0.674015 0.412152 0.101 Uiso 1 1 calc R . . . .
C42 C 0.0932(4) -0.7020(4) 0.5078(6) 0.086(3) Uani 1 1 d G U . . .
H42 H 0.091406 -0.771056 0.504787 0.104 Uiso 1 1 calc R . . . .
C43 C 0.1124(4) -0.6568(5) 0.5678(5) 0.080(3) Uani 1 1 d G U . . .
H43 H 0.123476 -0.695732 0.604899 0.096 Uiso 1 1 calc R . . . .
C44 C 0.1151(4) -0.5536(6) 0.5722(4) 0.068(2) Uani 1 1 d G U . . .
H44 H 0.127993 -0.523365 0.612376 0.082 Uiso 1 1 calc R . . . .
C45 C -0.1002(4) -0.3691(7) 0.4092(5) 0.0419(16) Uani 1 1 d . U . . .
C46 C -0.0925(5) -0.3061(8) 0.3489(5) 0.0540(19) Uani 1 1 d . U . . .
H46A H -0.052438 -0.290135 0.348952 0.065 Uiso 1 1 calc R . . . .
H46B H -0.113087 -0.243958 0.351857 0.065 Uiso 1 1 calc R . . . .
C47 C -0.1134(5) -0.3576(9) 0.2840(6) 0.0567(19) Uani 1 1 d . U . . .
H47 H -0.107341 -0.314707 0.246265 0.068 Uiso 1 1 calc R . . . .
C48 C -0.1647(5) -0.3926(9) 0.4088(5) 0.0554(17) Uani 1 1 d D U . . .
H48A H -0.170639 -0.434045 0.446605 0.066 Uiso 1 1 calc R . . . .
H48B H -0.185831 -0.331162 0.412110 0.066 Uiso 1 1 calc R . . . .
C49 C -0.1771(5) -0.3820(8) 0.2837(5) 0.059(2) Uani 1 1 d D U . . .
H49A H -0.190558 -0.417141 0.243144 0.070 Uiso 1 1 calc R . . . .
H49B H -0.198769 -0.320787 0.285092 0.070 Uiso 1 1 calc R . . . .
C50 C -0.1864(4) -0.4472(6) 0.3441(4) 0.061(2) Uani 1 1 d D U . . .
H50 H -0.227149 -0.460768 0.343931 0.073 Uiso 1 1 calc R . . . .
C51 C -0.0677(5) -0.4670(8) 0.4024(6) 0.0567(18) Uani 1 1 d . U . . .
H51A H -0.071467 -0.508775 0.440757 0.068 Uiso 1 1 calc R . . . .
H51B H -0.027517 -0.452685 0.401285 0.068 Uiso 1 1 calc R . . . .
C52 C -0.0906(3) -0.5232(8) 0.3389(5) 0.062(2) Uani 1 1 d D U . . .
H52 H -0.069330 -0.585406 0.335601 0.074 Uiso 1 1 calc R . . . .
C53 C -0.1547(3) -0.5460(7) 0.3365(6) 0.063(2) Uani 1 1 d D U . . .
H53A H -0.168222 -0.577278 0.294582 0.075 Uiso 1 1 calc R . . . .
H53B H -0.161508 -0.591240 0.372092 0.075 Uiso 1 1 calc R . . . .
C54 C -0.0817(5) -0.4553(8) 0.2797(5) 0.058(2) Uani 1 1 d D U . . .
H54A H -0.041358 -0.442064 0.279214 0.070 Uiso 1 1 calc R . . . .
H54B H -0.095226 -0.488982 0.238631 0.070 Uiso 1 1 calc R . . . .
C55 C -0.0881(3) -0.4614(3) 0.5718(4) 0.0406(15) Uani 1 1 d . U . . .
C56 C -0.0384(2) -0.5170(5) 0.5846(4) 0.0511(18) Uani 1 1 d G U . . .
H56 H -0.003115 -0.486277 0.584971 0.061 Uiso 1 1 calc R . . . .
C57 C -0.0416(3) -0.6187(4) 0.5968(4) 0.058(2) Uani 1 1 d G U . . .
H57 H -0.008431 -0.655935 0.605348 0.070 Uiso 1 1 calc R . . . .
C58 C -0.0944(3) -0.6647(3) 0.5962(4) 0.057(2) Uani 1 1 d G U . . .
H58 H -0.096551 -0.732670 0.604413 0.068 Uiso 1 1 calc R . . . .
C59 C -0.1440(2) -0.6090(4) 0.5835(4) 0.053(2) Uani 1 1 d G U . . .
H59 H -0.179355 -0.639745 0.583102 0.063 Uiso 1 1 calc R . . . .
C60 C -0.1408(2) -0.5073(4) 0.5713(4) 0.0506(18) Uani 1 1 d G U . . .
H60 H -0.174041 -0.470086 0.562726 0.061 Uiso 1 1 calc R . . . .
C66 C -0.1524(3) -0.2835(5) 0.6435(3) 0.057(2) Uani 1 1 d . U . . .
H66 H -0.128041 -0.323417 0.671240 0.069 Uiso 1 1 calc R . . . .
C61 C -0.1453(3) -0.2756(5) 0.5766(4) 0.0468(17) Uani 1 1 d G U . . .
C62 C -0.1817(3) -0.2159(5) 0.5352(3) 0.057(2) Uani 1 1 d G U . . .
H62 H -0.176916 -0.210615 0.490422 0.069 Uiso 1 1 calc R . . . .
C63 C -0.2254(3) -0.1640(5) 0.5608(4) 0.066(2) Uani 1 1 d G U . . .
H63 H -0.249821 -0.124086 0.533061 0.079 Uiso 1 1 calc R . . . .
C64 C -0.2326(3) -0.1719(6) 0.6277(4) 0.067(2) Uani 1 1 d G U . . .
H64 H -0.261837 -0.137221 0.644789 0.080 Uiso 1 1 calc R . . . .
C65 C -0.1961(3) -0.2316(6) 0.6691(3) 0.065(2) Uani 1 1 d G U . . .
H65 H -0.200948 -0.236886 0.713879 0.078 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
Yb1 P1 2.718(2) . ?
Yb1 P2 2.725(2) . ?
Yb1 P3 2.710(2) . ?
Yb1 N1 2.207(6) . ?
Yb1 N2 2.183(7) . ?
Yb1 N3 2.206(6) . ?
P1 N1 1.659(7) . ?
P1 C11 1.825(4) . ?
P1 C17 1.829(5) . ?
P2 N2 1.641(7) . ?
P2 C33 1.832(5) . ?
P2 C39 1.822(6) . ?
P3 N3 1.645(6) . ?
P3 C55 1.831(5) . ?
P3 C61 1.836(5) . ?
N1 C1 1.475(11) . ?
N2 C23 1.472(12) . ?
N3 C45 1.487(11) . ?
C1 C2 1.540(13) . ?
C1 C4 1.538(12) . ?
C1 C7 1.524(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.530(13) . ?
C3 H3 0.9800 . ?
C3 C6 1.5399(8) . ?
C3 C9 1.5399(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.523(13) . ?
C5 H5 0.9800 . ?
C5 C6 1.5399(8) . ?
C5 C10 1.5399(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.536(13) . ?
C8 H8 0.9800 . ?
C8 C9 1.5399(8) . ?
C8 C10 1.516(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
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 . ?
C23 C24 1.551(16) . ?
C23 C26 1.522(16) . ?
C23 C29 1.5396(15) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.5403(15) . ?
C25 H25 0.9800 . ?
C25 C28 1.5395(15) . ?
C25 C31 1.5399(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.510(16) . ?
C27 H27 0.9800 . ?
C27 C28 1.5394(15) . ?
C27 C32 1.5394(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.5403(15) . ?
C30 H30 0.9800 . ?
C30 C31 1.5402(15) . ?
C30 C32 1.5396(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.513(14) . ?
C45 C48 1.554(14) . ?
C45 C51 1.536(14) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.521(15) . ?
C47 H47 0.9800 . ?
C47 C49 1.539(15) . ?
C47 C54 1.518(16) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C50 1.5399(15) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.5395(15) . ?
C50 H50 0.9800 . ?
C50 C53 1.5392(15) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.540(15) . ?
C52 H52 0.9800 . ?
C52 C53 1.5399(8) . ?
C52 C54 1.5391(15) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9300 . ?
C56 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C60 H60 0.9300 . ?
C66 H66 0.9300 . ?
C66 C61 1.3900 . ?
C66 C65 1.3900 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C65 H65 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 Yb1 P2 105.40(7) . . ?
P3 Yb1 P1 108.24(7) . . ?
P3 Yb1 P2 102.46(7) . . ?
N1 Yb1 P1 37.61(18) . . ?
N1 Yb1 P2 134.93(16) . . ?
N1 Yb1 P3 112.53(17) . . ?
N2 Yb1 P1 110.55(19) . . ?
N2 Yb1 P2 37.03(18) . . ?
N2 Yb1 P3 129.92(19) . . ?
N2 Yb1 N1 117.5(2) . . ?
N2 Yb1 N3 116.9(2) . . ?
N3 Yb1 P1 132.53(17) . . ?
N3 Yb1 P2 112.64(18) . . ?
N3 Yb1 P3 37.36(16) . . ?
N3 Yb1 N1 112.4(2) . . ?
N1 P1 Yb1 54.3(2) . . ?
N1 P1 C11 110.3(3) . . ?
N1 P1 C17 113.8(3) . . ?
C11 P1 Yb1 130.8(2) . . ?
C11 P1 C17 104.6(3) . . ?
C17 P1 Yb1 124.6(2) . . ?
N2 P2 Yb1 53.2(3) . . ?
N2 P2 C33 113.6(4) . . ?
N2 P2 C39 115.8(4) . . ?
C33 P2 Yb1 130.4(2) . . ?
C39 P2 Yb1 129.2(3) . . ?
C39 P2 C33 100.2(3) . . ?
N3 P3 Yb1 54.5(2) . . ?
N3 P3 C55 113.1(3) . . ?
N3 P3 C61 114.0(3) . . ?
C55 P3 Yb1 130.4(2) . . ?
C55 P3 C61 101.6(3) . . ?
C61 P3 Yb1 127.8(2) . . ?
P1 N1 Yb1 88.1(3) . . ?
C1 N1 Yb1 140.4(5) . . ?
C1 N1 P1 130.1(5) . . ?
P2 N2 Yb1 89.7(3) . . ?
C23 N2 Yb1 137.2(6) . . ?
C23 N2 P2 131.1(7) . . ?
P3 N3 Yb1 88.2(3) . . ?
C45 N3 Yb1 134.8(5) . . ?
C45 N3 P3 132.3(6) . . ?
N1 C1 C2 108.7(7) . . ?
N1 C1 C4 114.8(7) . . ?
N1 C1 C7 108.4(7) . . ?
C4 C1 C2 108.0(8) . . ?
C7 C1 C2 108.8(8) . . ?
C7 C1 C4 108.0(8) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 111.7(8) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3 110.4 . . ?
C2 C3 C6 109.6(7) . . ?
C2 C3 C9 109.2(8) . . ?
C6 C3 H3 110.4 . . ?
C6 C3 C9 106.6(8) . . ?
C9 C3 H3 110.4 . . ?
C1 C4 H4A 109.3 . . ?
C1 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C1 111.6(8) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5 109.9 . . ?
C4 C5 C6 110.0(8) . . ?
C4 C5 C10 108.3(8) . . ?
C6 C5 H5 109.9 . . ?
C10 C5 H5 109.9 . . ?
C10 C5 C6 108.8(8) . . ?
C3 C6 C5 110.4(7) . . ?
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 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 C8 110.9(8) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C7 C8 H8 109.7 . . ?
C7 C8 C9 109.4(8) . . ?
C9 C8 H8 109.7 . . ?
C10 C8 C7 109.4(8) . . ?
C10 C8 H8 109.7 . . ?
C10 C8 C9 109.1(9) . . ?
C3 C9 C8 110.7(8) . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C5 C10 H10A 109.7 . . ?
C5 C10 H10B 109.7 . . ?
C8 C10 C5 109.8(8) . . ?
C8 C10 H10A 109.7 . . ?
C8 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 P1 124.4(3) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 P1 115.4(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 P1 119.4(4) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 P1 120.2(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 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 . . ?
N2 C23 C24 106.6(8) . . ?
N2 C23 C26 110.4(9) . . ?
N2 C23 C29 118.4(8) . . ?
C26 C23 C24 100.2(11) . . ?
C26 C23 C29 105.3(11) . . ?
C29 C23 C24 114.4(11) . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 112.2(11) . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25 111.1 . . ?
C28 C25 C24 108.4(11) . . ?
C28 C25 H25 111.1 . . ?
C31 C25 C24 107.0(12) . . ?
C31 C25 H25 111.1 . . ?
C31 C25 C28 108.0(12) . . ?
C23 C26 H26A 108.0 . . ?
C23 C26 H26B 108.0 . . ?
H26A C26 H26B 107.2 . . ?
C27 C26 C23 117.4(12) . . ?
C27 C26 H26A 108.0 . . ?
C27 C26 H26B 108.0 . . ?
C26 C27 H27 110.7 . . ?
C26 C27 C28 106.7(11) . . ?
C26 C27 C32 109.1(12) . . ?
C28 C27 H27 110.7 . . ?
C28 C27 C32 108.7(13) . . ?
C32 C27 H27 110.7 . . ?
C25 C28 C27 110.4(12) . . ?
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 . . ?
C23 C29 H29A 109.2 . . ?
C23 C29 H29B 109.2 . . ?
C23 C29 C30 112.2(10) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30 111.0 . . ?
C31 C30 C29 106.2(11) . . ?
C31 C30 H30 111.0 . . ?
C32 C30 C29 108.2(12) . . ?
C32 C30 H30 111.0 . . ?
C32 C30 C31 109.2(13) . . ?
C25 C31 C30 114.8(13) . . ?
C25 C31 H31A 108.6 . . ?
C25 C31 H31B 108.6 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.5 . . ?
C27 C32 C30 110.4(13) . . ?
C27 C32 H32A 109.6 . . ?
C27 C32 H32B 109.6 . . ?
C30 C32 H32A 109.6 . . ?
C30 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 P2 115.9(4) . . ?
C34 C33 C38 120.0 . . ?
C38 C33 P2 124.1(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 P2 121.7(5) . . ?
C40 C39 C44 120.0 . . ?
C44 C39 P2 117.9(5) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
N3 C45 C46 108.4(7) . . ?
N3 C45 C48 114.0(7) . . ?
N3 C45 C51 109.5(8) . . ?
C46 C45 C48 108.3(8) . . ?
C46 C45 C51 107.5(9) . . ?
C51 C45 C48 109.0(8) . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C45 C46 C47 112.9(9) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C46 C47 H47 110.3 . . ?
C46 C47 C49 109.0(10) . . ?
C49 C47 H47 110.3 . . ?
C54 C47 C46 109.1(9) . . ?
C54 C47 H47 110.3 . . ?
C54 C47 C49 107.7(9) . . ?
C45 C48 H48A 109.7 . . ?
C45 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C50 C48 C45 109.6(8) . . ?
C50 C48 H48A 109.7 . . ?
C50 C48 H48B 109.7 . . ?
C47 C49 H49A 109.7 . . ?
C47 C49 H49B 109.7 . . ?
C47 C49 C50 109.9(9) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
C48 C50 H50 109.1 . . ?
C49 C50 C48 110.2(8) . . ?
C49 C50 H50 109.1 . . ?
C53 C50 C48 112.0(9) . . ?
C53 C50 C49 107.3(9) . . ?
C53 C50 H50 109.1 . . ?
C45 C51 H51A 109.4 . . ?
C45 C51 H51B 109.4 . . ?
C45 C51 C52 111.0(9) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C51 C52 H52 109.7 . . ?
C53 C52 C51 112.3(9) . . ?
C53 C52 H52 109.7 . . ?
C54 C52 C51 107.3(9) . . ?
C54 C52 H52 109.7 . . ?
C54 C52 C53 108.1(8) . . ?
C50 C53 C52 108.2(8) . . ?
C50 C53 H53A 110.1 . . ?
C50 C53 H53B 110.1 . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
C47 C54 C52 110.9(9) . . ?
C47 C54 H54A 109.5 . . ?
C47 C54 H54B 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 108.0 . . ?
C56 C55 P3 117.5(3) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 P3 122.2(3) . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C66 H66 120.0 . . ?
C61 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C61 P3 117.6(4) . . ?
C62 C61 P3 121.8(4) . . ?
C62 C61 C66 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 P1 N1 C1 168.6(8) . . . . ?
Yb1 P1 C11 C12 -173.8(3) . . . . ?
Yb1 P1 C11 C16 2.0(5) . . . . ?
Yb1 P1 C17 C18 53.4(5) . . . . ?
Yb1 P1 C17 C22 -119.3(4) . . . . ?
Yb1 P2 N2 C23 165.6(10) . . . . ?
Yb1 P2 C33 C34 25.3(5) . . . . ?
Yb1 P2 C33 C38 -156.3(3) . . . . ?
Yb1 P2 C39 C40 49.1(6) . . . . ?
Yb1 P2 C39 C44 -123.6(4) . . . . ?
Yb1 P3 N3 C45 157.7(9) . . . . ?
Yb1 P3 C55 C56 21.8(5) . . . . ?
Yb1 P3 C55 C60 -152.6(3) . . . . ?
Yb1 P3 C61 C66 -115.8(4) . . . . ?
Yb1 P3 C61 C62 55.0(5) . . . . ?
Yb1 N1 C1 C2 -60.7(11) . . . . ?
Yb1 N1 C1 C4 178.3(7) . . . . ?
Yb1 N1 C1 C7 57.5(11) . . . . ?
Yb1 N2 C23 C24 -16.4(15) . . . . ?
Yb1 N2 C23 C26 91.5(12) . . . . ?
Yb1 N2 C23 C29 -147.0(10) . . . . ?
Yb1 N3 C45 C46 -46.6(11) . . . . ?
Yb1 N3 C45 C48 -167.3(7) . . . . ?
Yb1 N3 C45 C51 70.4(10) . . . . ?
P1 N1 C1 C2 137.4(7) . . . . ?
P1 N1 C1 C4 16.4(12) . . . . ?
P1 N1 C1 C7 -104.4(8) . . . . ?
P1 C11 C12 C13 175.6(5) . . . . ?
P1 C11 C16 C15 -176.0(4) . . . . ?
P1 C17 C18 C19 -172.7(5) . . . . ?
P1 C17 C22 C21 172.6(5) . . . . ?
P2 N2 C23 C24 -175.0(9) . . . . ?
P2 N2 C23 C26 -67.1(12) . . . . ?
P2 N2 C23 C29 54.4(15) . . . . ?
P2 C33 C34 C35 178.4(5) . . . . ?
P2 C33 C38 C37 -178.3(6) . . . . ?
P2 C39 C40 C41 -172.6(6) . . . . ?
P2 C39 C44 C43 172.9(6) . . . . ?
P3 N3 C45 C46 165.7(7) . . . . ?
P3 N3 C45 C48 45.1(11) . . . . ?
P3 N3 C45 C51 -77.2(10) . . . . ?
P3 C55 C56 C57 -174.6(5) . . . . ?
P3 C55 C60 C59 174.3(5) . . . . ?
P3 C61 C62 C63 -170.6(5) . . . . ?
N1 P1 C11 C12 -114.0(4) . . . . ?
N1 P1 C11 C16 61.8(4) . . . . ?
N1 P1 C17 C18 -8.5(5) . . . . ?
N1 P1 C17 C22 178.8(4) . . . . ?
N1 C1 C2 C3 176.4(6) . . . . ?
N1 C1 C4 C5 179.9(7) . . . . ?
N1 C1 C7 C8 -176.9(7) . . . . ?
N2 P2 C33 C34 86.2(5) . . . . ?
N2 P2 C33 C38 -95.4(5) . . . . ?
N2 P2 C39 C40 -13.3(6) . . . . ?
N2 P2 C39 C44 174.0(4) . . . . ?
N2 C23 C24 C25 177.2(11) . . . . ?
N2 C23 C26 C27 -175.9(11) . . . . ?
N2 C23 C29 C30 178.1(10) . . . . ?
N3 P3 C55 C56 84.0(5) . . . . ?
N3 P3 C55 C60 -90.4(5) . . . . ?
N3 P3 C61 C66 -178.4(4) . . . . ?
N3 P3 C61 C62 -7.6(6) . . . . ?
N3 C45 C46 C47 176.4(9) . . . . ?
N3 C45 C48 C50 179.1(8) . . . . ?
N3 C45 C51 C52 -177.3(8) . . . . ?
C1 C2 C3 C6 58.6(10) . . . . ?
C1 C2 C3 C9 -57.8(9) . . . . ?
C1 C4 C5 C6 -58.8(10) . . . . ?
C1 C4 C5 C10 60.0(10) . . . . ?
C1 C7 C8 C9 59.4(11) . . . . ?
C1 C7 C8 C10 -60.1(10) . . . . ?
C2 C1 C4 C5 58.5(10) . . . . ?
C2 C1 C7 C8 -58.8(10) . . . . ?
C2 C3 C6 C5 -57.0(10) . . . . ?
C2 C3 C9 C8 57.4(10) . . . . ?
C4 C1 C2 C3 -58.5(9) . . . . ?
C4 C1 C7 C8 58.2(10) . . . . ?
C4 C5 C6 C3 57.3(10) . . . . ?
C4 C5 C10 C8 -60.0(10) . . . . ?
C6 C3 C9 C8 -60.9(10) . . . . ?
C6 C5 C10 C8 59.5(10) . . . . ?
C7 C1 C2 C3 58.5(9) . . . . ?
C7 C1 C4 C5 -59.1(10) . . . . ?
C7 C8 C9 C3 -58.3(11) . . . . ?
C7 C8 C10 C5 60.2(10) . . . . ?
C9 C3 C6 C5 61.1(10) . . . . ?
C9 C8 C10 C5 -59.4(10) . . . . ?
C10 C5 C6 C3 -61.1(10) . . . . ?
C10 C8 C9 C3 61.3(10) . . . . ?
C11 P1 N1 Yb1 -126.3(3) . . . . ?
C11 P1 N1 C1 42.3(8) . . . . ?
C11 P1 C17 C18 -128.9(4) . . . . ?
C11 P1 C17 C22 58.4(5) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C17 P1 N1 Yb1 116.5(3) . . . . ?
C17 P1 N1 C1 -74.9(8) . . . . ?
C17 P1 C11 C12 8.7(5) . . . . ?
C17 P1 C11 C16 -175.4(4) . . . . ?
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 . . . . ?
C23 C24 C25 C28 -64.0(16) . . . . ?
C23 C24 C25 C31 52.2(16) . . . . ?
C23 C26 C27 C28 62.4(17) . . . . ?
C23 C26 C27 C32 -55.0(17) . . . . ?
C23 C29 C30 C31 -54.2(16) . . . . ?
C23 C29 C30 C32 62.9(16) . . . . ?
C24 C23 C26 C27 -63.8(15) . . . . ?
C24 C23 C29 C30 51.1(16) . . . . ?
C24 C25 C28 C27 57.4(15) . . . . ?
C24 C25 C31 C30 -61.9(15) . . . . ?
C26 C23 C24 C25 62.1(14) . . . . ?
C26 C23 C29 C30 -57.9(15) . . . . ?
C26 C27 C28 C25 -54.5(15) . . . . ?
C26 C27 C32 C30 54.5(16) . . . . ?
C28 C25 C31 C30 54.6(14) . . . . ?
C28 C27 C32 C30 -61.5(15) . . . . ?
C29 C23 C24 C25 -50.0(16) . . . . ?
C29 C23 C26 C27 55.2(16) . . . . ?
C29 C30 C31 C25 62.7(15) . . . . ?
C29 C30 C32 C27 -59.4(15) . . . . ?
C31 C25 C28 C27 -58.1(13) . . . . ?
C31 C30 C32 C27 55.9(15) . . . . ?
C32 C27 C28 C25 63.1(14) . . . . ?
C32 C30 C31 C25 -53.8(15) . . . . ?
C33 P2 N2 Yb1 -123.8(3) . . . . ?
C33 P2 N2 C23 41.9(9) . . . . ?
C33 P2 C39 C40 -136.0(5) . . . . ?
C33 P2 C39 C44 51.3(5) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C39 P2 N2 Yb1 120.9(3) . . . . ?
C39 P2 N2 C23 -73.4(9) . . . . ?
C39 P2 C33 C34 -149.5(4) . . . . ?
C39 P2 C33 C38 28.8(6) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C45 C46 C47 C49 59.2(12) . . . . ?
C45 C46 C47 C54 -58.1(12) . . . . ?
C45 C48 C50 C49 -59.4(11) . . . . ?
C45 C48 C50 C53 60.0(11) . . . . ?
C45 C51 C52 C53 -57.6(12) . . . . ?
C45 C51 C52 C54 61.0(11) . . . . ?
C46 C45 C48 C50 58.4(11) . . . . ?
C46 C45 C51 C52 -59.8(11) . . . . ?
C46 C47 C49 C50 -57.2(12) . . . . ?
C46 C47 C54 C52 58.3(11) . . . . ?
C47 C49 C50 C48 58.8(12) . . . . ?
C47 C49 C50 C53 -63.4(10) . . . . ?
C48 C45 C46 C47 -59.5(12) . . . . ?
C48 C45 C51 C52 57.4(11) . . . . ?
C48 C50 C53 C52 -57.5(11) . . . . ?
C49 C47 C54 C52 -59.8(11) . . . . ?
C49 C50 C53 C52 63.5(10) . . . . ?
C51 C45 C46 C47 58.1(12) . . . . ?
C51 C45 C48 C50 -58.3(11) . . . . ?
C51 C52 C53 C50 55.8(11) . . . . ?
C51 C52 C54 C47 -59.9(11) . . . . ?
C53 C52 C54 C47 61.3(11) . . . . ?
C54 C47 C49 C50 61.0(11) . . . . ?
C54 C52 C53 C50 -62.3(11) . . . . ?
C55 P3 N3 Yb1 -124.1(3) . . . . ?
C55 P3 N3 C45 33.6(8) . . . . ?
C55 P3 C61 C66 59.5(5) . . . . ?
C55 P3 C61 C62 -129.7(4) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 P3 N3 Yb1 120.4(3) . . . . ?
C61 P3 N3 C45 -81.9(8) . . . . ?
C61 P3 C55 C56 -153.3(4) . . . . ?
C61 P3 C55 C60 32.2(5) . . . . ?
C61 C66 C65 C64 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C65 C66 C61 P3 171.0(5) . . . . ?
C65 C66 C61 C62 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 0.132 0.322 0.285 309.7 30.3 ?
2 0.132 -0.322 0.785 309.7 30.8 ?
3 0.632 0.178 0.785 309.7 30.8 ?
4 0.632 0.822 0.285 309.7 30.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.880(11)
2 0.120(11)

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 2006627'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-11
_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         'C98 H100 N3 O P4 Pd Y'
_chemical_formula_sum            'C98 H100 N3 O P4 Pd Y'
_chemical_formula_weight         1654.99
_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'
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'
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                   15.7099(7)
_cell_length_b                   16.2124(8)
_cell_length_c                   20.5395(11)
_cell_angle_alpha                90.746(2)
_cell_angle_beta                 97.105(2)
_cell_angle_gamma                92.274(2)
_cell_volume                     5186.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.472
_cell_measurement_theta_min      2.914
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0999 before and 0.0620 after correction. The Ratio of minimum to maximum transmission is 0.6640. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            117459
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.855
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14013
_reflns_number_total             23602
_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         1.136
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.094
_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     973
_refine_ls_number_reflns         23602
_refine_ls_number_restraints     2514
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.068
_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)+(0.1068P)²+5.3291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2089
_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
C00J \\sim C00L \\sim C1 \\sim C1AA \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim
C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C013 \\sim
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim
C85 \\sim C86 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim
C94 \\sim C95: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
3.a Ternary CH refined with riding coordinates:
 C71(H71), C73(H73), C75(H75), C80(H80), C83(H83), C84(H84), C89(H89),
 C92(H92), C94(H94)
3.b Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C67(H67A,H67B), C69(H69A,H69B), C70(H70A,H70B), C72(H72A,
 H72B), C74(H74A,H74B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B),
 C79(H79A,H79B), C81(H81A,H81B), C82(H82A,H82B), C85(H85A,H85B), C86(H86A,H86B),
  C88(H88A,H88B), C90(H90A,H90B), C91(H91A,H91B), C93(H93A,H93B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
 C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
  C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
;
_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 0.60908(2) 0.79018(2) 0.31175(2) 0.03448(11) Uani 1 1 d . . . . .
Y1 Y 0.46206(3) 0.69087(3) 0.24101(2) 0.03175(12) Uani 1 1 d . . . . .
P1 P 0.55763(8) 0.85086(7) 0.21373(6) 0.0364(3) Uani 1 1 d . . . . .
P2 P 0.68805(9) 0.87783(8) 0.39366(6) 0.0413(3) Uani 1 1 d . . . . .
P3 P 0.63135(8) 0.64914(7) 0.32484(6) 0.0350(3) Uani 1 1 d . . . . .
P4 P 0.24232(8) 0.65819(9) 0.23353(7) 0.0426(3) Uani 1 1 d . . . . .
O1 O 0.3721(2) 0.6185(2) 0.17125(16) 0.0400(8) Uani 1 1 d . . . . .
N1 N 0.4961(3) 0.7856(2) 0.16358(18) 0.0383(9) Uani 1 1 d . . . . .
N2 N 0.3264(3) 0.6917(2) 0.28186(19) 0.0391(9) Uani 1 1 d . . . . .
N3 N 0.5484(2) 0.5923(2) 0.28856(18) 0.0342(8) Uani 1 1 d . . . . .
C00J C 0.2387(4) 0.5916(4) 0.1039(3) 0.0519(10) Uani 1 1 d . U . . .
C00L C 0.2883(3) 0.6202(3) 0.1597(3) 0.0477(10) Uani 1 1 d . U . . .
C1 C 0.7107(4) 0.9459(4) 0.2110(3) 0.0679(13) Uani 1 1 d . U . . .
H1 H 0.690877 0.978673 0.243008 0.081 Uiso 1 1 calc R . . . .
C1AA C 0.5418(4) 0.5014(3) 0.2761(3) 0.0469(10) Uani 1 1 d . U . . .
C2 C 0.6912(4) 0.8311(4) 0.1360(3) 0.0664(13) Uani 1 1 d . U . . .
H2 H 0.659080 0.785347 0.117418 0.080 Uiso 1 1 calc R . . . .
C3 C 0.7721(5) 0.8513(5) 0.1175(4) 0.0811(16) Uani 1 1 d . U . . .
H3 H 0.792971 0.820250 0.084949 0.097 Uiso 1 1 calc R . . . .
C4 C 0.8201(5) 0.9158(5) 0.1465(4) 0.0857(17) Uani 1 1 d . U . . .
H4 H 0.874504 0.927735 0.134784 0.103 Uiso 1 1 calc R . . . .
C5 C 0.7900(5) 0.9627(5) 0.1923(4) 0.0864(17) Uani 1 1 d . U . . .
H5 H 0.823563 1.007216 0.211409 0.104 Uiso 1 1 calc R . . . .
C6 C 0.6598(4) 0.8801(4) 0.1824(3) 0.0553(12) Uani 1 1 d . U . . .
C7 C 0.7035(4) 0.9893(3) 0.3801(3) 0.0540(11) Uani 1 1 d . U . . .
C8 C 0.6331(4) 1.0336(4) 0.3555(3) 0.0573(12) Uani 1 1 d . U . . .
H8 H 0.579327 1.006765 0.347765 0.069 Uiso 1 1 calc R . . . .
C9 C 0.6413(5) 1.1176(4) 0.3422(3) 0.0669(14) Uani 1 1 d . U . . .
H9 H 0.593321 1.146284 0.326147 0.080 Uiso 1 1 calc R . . . .
C10 C 0.7198(5) 1.1570(4) 0.3529(4) 0.0728(15) Uani 1 1 d . U . . .
H10 H 0.725581 1.212766 0.343446 0.087 Uiso 1 1 calc R . . . .
C11 C 0.7894(5) 1.1159(4) 0.3773(4) 0.0780(16) Uani 1 1 d . U . . .
H11 H 0.842769 1.143466 0.385012 0.094 Uiso 1 1 calc R . . . .
C12 C 0.7814(4) 1.0318(4) 0.3909(3) 0.0689(13) Uani 1 1 d . U . . .
H12 H 0.829801 1.004106 0.407623 0.083 Uiso 1 1 calc R . . . .
C013 C 0.4550(4) 0.7240(4) 0.0542(3) 0.0555(11) Uani 1 1 d . U . . .
H01A H 0.428543 0.678807 0.076020 0.067 Uiso 1 1 calc R . . . .
H01B H 0.513675 0.710425 0.050059 0.067 Uiso 1 1 calc R . . . .
C13 C 0.6478(4) 0.8056(4) 0.5075(3) 0.0641(12) Uani 1 1 d . U . . .
H13 H 0.668265 0.758557 0.489289 0.077 Uiso 1 1 calc R . . . .
C14 C 0.6507(4) 0.8778(3) 0.4749(3) 0.0517(11) Uani 1 1 d . U . . .
C15 C 0.6163(4) 0.9454(4) 0.5021(3) 0.0629(13) Uani 1 1 d . U . . .
H15 H 0.615942 0.995622 0.480663 0.075 Uiso 1 1 calc R . . . .
C16 C 0.5820(5) 0.9391(4) 0.5615(3) 0.0723(15) Uani 1 1 d . U . . .
H16 H 0.557770 0.984611 0.578782 0.087 Uiso 1 1 calc R . . . .
C17 C 0.5838(5) 0.8675(4) 0.5939(3) 0.0699(15) Uani 1 1 d . U . . .
H17 H 0.563602 0.864157 0.634480 0.084 Uiso 1 1 calc R . . . .
C18 C 0.6154(5) 0.8000(4) 0.5669(3) 0.0724(15) Uani 1 1 d . U . . .
H18 H 0.615127 0.749949 0.588492 0.087 Uiso 1 1 calc R . . . .
C19 C 0.6576(4) 0.6164(3) 0.4106(3) 0.0473(10) Uani 1 1 d . U . . .
C20 C 0.5918(4) 0.5863(3) 0.4448(3) 0.0546(12) Uani 1 1 d . U . . .
H20 H 0.536662 0.578401 0.422734 0.066 Uiso 1 1 calc R . . . .
C21 C 0.6068(5) 0.5679(4) 0.5107(3) 0.0632(14) Uani 1 1 d . U . . .
H21 H 0.562191 0.546895 0.532215 0.076 Uiso 1 1 calc R . . . .
C22 C 0.6880(5) 0.5806(4) 0.5445(3) 0.0675(14) Uani 1 1 d . U . . .
H22 H 0.698531 0.567180 0.588542 0.081 Uiso 1 1 calc R . . . .
C23 C 0.7523(5) 0.6131(4) 0.5128(3) 0.0698(15) Uani 1 1 d . U . . .
H23 H 0.806696 0.622922 0.535682 0.084 Uiso 1 1 calc R . . . .
C24 C 0.7373(4) 0.6317(4) 0.4465(3) 0.0604(12) Uani 1 1 d . U . . .
H24 H 0.781801 0.654823 0.425836 0.072 Uiso 1 1 calc R . . . .
C25 C 0.8368(4) 0.8158(4) 0.3581(4) 0.0729(14) Uani 1 1 d . U . . .
H25 H 0.804543 0.809109 0.317182 0.088 Uiso 1 1 calc R . . . .
C26 C 0.7993(4) 0.8479(4) 0.4103(3) 0.0612(12) Uani 1 1 d . U . . .
C27 C 0.8480(5) 0.8577(5) 0.4700(4) 0.0799(15) Uani 1 1 d . U . . .
H27 H 0.822785 0.877757 0.505347 0.096 Uiso 1 1 calc R . . . .
C28 C 0.9350(6) 0.8385(6) 0.4795(5) 0.106(2) Uani 1 1 d . U . . .
H28 H 0.968669 0.848340 0.519566 0.128 Uiso 1 1 calc R . . . .
C29 C 0.9684(6) 0.8041(6) 0.4266(5) 0.103(2) Uani 1 1 d . U . . .
H29 H 1.024721 0.787431 0.432125 0.124 Uiso 1 1 calc R . . . .
C30 C 0.9208(5) 0.7940(5) 0.3663(5) 0.0933(18) Uani 1 1 d . U . . .
H30 H 0.945329 0.772421 0.331106 0.112 Uiso 1 1 calc R . . . .
C31 C 0.7390(4) 0.6628(4) 0.2296(3) 0.0635(13) Uani 1 1 d . U . . .
H31 H 0.698980 0.699948 0.212227 0.076 Uiso 1 1 calc R . . . .
C32 C 0.7282(4) 0.6249(3) 0.2877(3) 0.0514(11) Uani 1 1 d . U . . .
C33 C 0.7904(4) 0.5703(4) 0.3117(4) 0.0686(13) Uani 1 1 d . U . . .
H33 H 0.785777 0.544219 0.351268 0.082 Uiso 1 1 calc R . . . .
C34 C 0.8592(4) 0.5542(5) 0.2778(4) 0.0794(16) Uani 1 1 d . U . . .
H34 H 0.899294 0.516403 0.293806 0.095 Uiso 1 1 calc R . . . .
C35 C 0.8674(5) 0.5946(5) 0.2204(4) 0.0772(16) Uani 1 1 d . U . . .
H35 H 0.914569 0.585382 0.198472 0.093 Uiso 1 1 calc R . . . .
C36 C 0.8093(5) 0.6467(4) 0.1958(4) 0.0747(14) Uani 1 1 d . U . . .
H36 H 0.815000 0.672414 0.156308 0.090 Uiso 1 1 calc R . . . .
C37 C 0.4306(4) 0.9480(4) 0.2485(3) 0.0580(13) Uani 1 1 d . U . . .
H37 H 0.415295 0.899495 0.268662 0.070 Uiso 1 1 calc R . . . .
C38 C 0.5017(4) 0.9492(3) 0.2158(3) 0.0483(10) Uani 1 1 d . U . . .
C39 C 0.5245(4) 1.0230(4) 0.1878(3) 0.0589(12) Uani 1 1 d . U . . .
H39 H 0.572418 1.026456 0.165371 0.071 Uiso 1 1 calc R . . . .
C40 C 0.4750(5) 1.0926(4) 0.1933(3) 0.0712(14) Uani 1 1 d . U . . .
H40 H 0.490018 1.141957 0.174187 0.085 Uiso 1 1 calc R . . . .
C41 C 0.4061(5) 1.0881(4) 0.2260(3) 0.0750(15) Uani 1 1 d . U . . .
H41 H 0.374805 1.134873 0.230730 0.090 Uiso 1 1 calc R . . . .
C42 C 0.3816(5) 1.0148(4) 0.2527(3) 0.0702(15) Uani 1 1 d . U . . .
H42 H 0.332152 1.010888 0.273348 0.084 Uiso 1 1 calc R . . . .
C43 C 0.3532(4) 0.5084(4) 0.0606(3) 0.0578(12) Uani 1 1 d . U . . .
H43 H 0.383827 0.509441 0.102390 0.069 Uiso 1 1 calc R . . . .
C44 C 0.2765(4) 0.5478(4) 0.0504(3) 0.0539(11) Uani 1 1 d . U . . .
C45 C 0.2334(4) 0.5438(4) -0.0129(3) 0.0639(12) Uani 1 1 d . U . . .
H45 H 0.180724 0.568181 -0.021890 0.077 Uiso 1 1 calc R . . . .
C46 C 0.2685(5) 0.5032(4) -0.0631(3) 0.0720(15) Uani 1 1 d . U . . .
H46 H 0.239794 0.503026 -0.105493 0.086 Uiso 1 1 calc R . . . .
C47 C 0.3433(5) 0.4642(5) -0.0515(3) 0.0721(15) Uani 1 1 d . U . . .
H47 H 0.365097 0.435936 -0.085057 0.087 Uiso 1 1 calc R . . . .
C48 C 0.3856(5) 0.4671(4) 0.0097(3) 0.0682(14) Uani 1 1 d . U . . .
H48 H 0.437441 0.441087 0.018196 0.082 Uiso 1 1 calc R . . . .
C49 C 0.1437(4) 0.6011(4) 0.0913(3) 0.0558(11) Uani 1 1 d . U . . .
C50 C 0.0884(4) 0.5345(4) 0.1017(3) 0.0641(12) Uani 1 1 d . U . . .
H50 H 0.110059 0.486562 0.120526 0.077 Uiso 1 1 calc R . . . .
C51 C 0.0000(4) 0.5403(5) 0.0837(4) 0.0759(15) Uani 1 1 d . U . . .
H51 H -0.037334 0.496425 0.090958 0.091 Uiso 1 1 calc R . . . .
C52 C -0.0312(5) 0.6098(5) 0.0557(4) 0.0782(15) Uani 1 1 d . U . . .
H52 H -0.089859 0.612251 0.042754 0.094 Uiso 1 1 calc R . . . .
C53 C 0.0217(4) 0.6765(5) 0.0459(4) 0.0773(15) Uani 1 1 d . U . . .
H53 H -0.000680 0.724411 0.027547 0.093 Uiso 1 1 calc R . . . .
C54 C 0.1098(4) 0.6711(5) 0.0639(3) 0.0672(12) Uani 1 1 d . U . . .
H54 H 0.146310 0.715878 0.057182 0.081 Uiso 1 1 calc R . . . .
C55 C 0.1658(4) 0.7381(4) 0.2148(3) 0.0592(11) Uani 1 1 d . U . . .
C56 C 0.0769(4) 0.7249(5) 0.2068(3) 0.0696(12) Uani 1 1 d . U . . .
H56 H 0.052675 0.671847 0.208672 0.083 Uiso 1 1 calc R . . . .
C57 C 0.0247(5) 0.7918(5) 0.1959(4) 0.0826(16) Uani 1 1 d . U . . .
H57 H -0.034664 0.783857 0.191702 0.099 Uiso 1 1 calc R . . . .
C58 C 0.0604(5) 0.8690(5) 0.1914(4) 0.0876(18) Uani 1 1 d . U . . .
H58 H 0.024444 0.913037 0.184005 0.105 Uiso 1 1 calc R . . . .
C59 C 0.1476(5) 0.8844(5) 0.1973(4) 0.0824(17) Uani 1 1 d . U . . .
H59 H 0.170775 0.937571 0.193513 0.099 Uiso 1 1 calc R . . . .
C60 C 0.2008(4) 0.8171(4) 0.2094(3) 0.0652(13) Uani 1 1 d . U . . .
H60 H 0.260159 0.825782 0.213831 0.078 Uiso 1 1 calc R . . . .
C61 C 0.1870(4) 0.5675(4) 0.2633(3) 0.0570(11) Uani 1 1 d . U . . .
C62 C 0.1209(4) 0.5715(5) 0.3037(3) 0.0689(13) Uani 1 1 d . U . . .
H62 H 0.098793 0.621880 0.313554 0.083 Uiso 1 1 calc R . . . .
C63 C 0.0891(4) 0.4975(5) 0.3289(3) 0.0761(16) Uani 1 1 d . U . . .
H63 H 0.045909 0.499290 0.356044 0.091 Uiso 1 1 calc R . . . .
C64 C 0.1200(5) 0.4254(5) 0.3144(4) 0.0843(17) Uani 1 1 d . U . . .
H64 H 0.097780 0.377534 0.331614 0.101 Uiso 1 1 calc R . . . .
C65 C 0.1838(5) 0.4193(5) 0.2749(4) 0.0787(16) Uani 1 1 d . U . . .
H65 H 0.203966 0.368072 0.264996 0.094 Uiso 1 1 calc R . . . .
C66 C 0.2173(4) 0.4899(4) 0.2502(3) 0.0652(13) Uani 1 1 d . U . . .
H66 H 0.261324 0.486045 0.224068 0.078 Uiso 1 1 calc R . . . .
C67 C 0.4038(5) 0.7649(5) 0.3756(3) 0.0711(13) Uani 1 1 d . U . . .
H67A H 0.405962 0.813581 0.348786 0.085 Uiso 1 1 calc R . . . .
H67B H 0.453457 0.733137 0.369920 0.085 Uiso 1 1 calc R . . . .
C68 C 0.3240(4) 0.7141(4) 0.3524(3) 0.0509(11) Uani 1 1 d . U . . .
C69 C 0.2480(5) 0.7661(5) 0.3652(3) 0.0721(13) Uani 1 1 d . U . . .
H69A H 0.248840 0.815959 0.339672 0.086 Uiso 1 1 calc R . . . .
H69B H 0.194713 0.735106 0.350863 0.086 Uiso 1 1 calc R . . . .
C70 C 0.3221(5) 0.6382(4) 0.3941(3) 0.0684(13) Uani 1 1 d . U . . .
H70A H 0.370460 0.604927 0.387637 0.082 Uiso 1 1 calc R . . . .
H70B H 0.269834 0.605333 0.380523 0.082 Uiso 1 1 calc R . . . .
C71 C 0.4085(5) 0.7922(5) 0.4485(3) 0.0731(14) Uani 1 1 d . U . . .
H71 H 0.460620 0.826519 0.461796 0.088 Uiso 1 1 calc R . . . .
C72 C 0.3288(5) 0.8393(5) 0.4587(4) 0.0794(14) Uani 1 1 d . U . . .
H72A H 0.330631 0.854267 0.504762 0.095 Uiso 1 1 calc R . . . .
H72B H 0.328197 0.889720 0.433805 0.095 Uiso 1 1 calc R . . . .
C73 C 0.2513(5) 0.7893(5) 0.4378(3) 0.0786(14) Uani 1 1 d . U . . .
H73 H 0.201086 0.821017 0.444191 0.094 Uiso 1 1 calc R . . . .
C74 C 0.2502(5) 0.7141(5) 0.4764(3) 0.0772(14) Uani 1 1 d . U . . .
H74A H 0.197716 0.681688 0.462360 0.093 Uiso 1 1 calc R . . . .
H74B H 0.250446 0.728932 0.522284 0.093 Uiso 1 1 calc R . . . .
C75 C 0.3263(5) 0.6624(4) 0.4689(3) 0.0730(14) Uani 1 1 d . U . . .
H75 H 0.324252 0.612670 0.495359 0.088 Uiso 1 1 calc R . . . .
C76 C 0.4085(5) 0.7128(4) 0.4896(3) 0.0743(13) Uani 1 1 d . U . . .
H76A H 0.457598 0.680845 0.482727 0.089 Uiso 1 1 calc R . . . .
H76B H 0.412582 0.727307 0.535908 0.089 Uiso 1 1 calc R . . . .
C77 C 0.4511(4) 0.4709(3) 0.2852(4) 0.0676(13) Uani 1 1 d . U . . .
H77A H 0.409850 0.502399 0.257734 0.081 Uiso 1 1 calc R . . . .
H77B H 0.441715 0.479581 0.330503 0.081 Uiso 1 1 calc R . . . .
C78 C 0.5573(5) 0.4841(4) 0.2065(3) 0.0665(13) Uani 1 1 d . U . . .
H78A H 0.615392 0.502292 0.200750 0.080 Uiso 1 1 calc R . . . .
H78B H 0.517997 0.514842 0.176838 0.080 Uiso 1 1 calc R . . . .
C79 C 0.6027(5) 0.4507(3) 0.3211(3) 0.0668(12) Uani 1 1 d . U . . .
H79A H 0.593640 0.460912 0.366377 0.080 Uiso 1 1 calc R . . . .
H79B H 0.661515 0.467407 0.316425 0.080 Uiso 1 1 calc R . . . .
C80 C 0.5876(5) 0.3569(4) 0.3045(4) 0.0723(14) Uani 1 1 d . U . . .
H80 H 0.627643 0.325860 0.334168 0.087 Uiso 1 1 calc R . . . .
C81 C 0.6055(5) 0.3425(4) 0.2357(4) 0.0803(14) Uani 1 1 d . U . . .
H81A H 0.598693 0.284063 0.224759 0.096 Uiso 1 1 calc R . . . .
H81B H 0.664148 0.360491 0.231437 0.096 Uiso 1 1 calc R . . . .
C82 C 0.5006(5) 0.3299(4) 0.3125(4) 0.0729(14) Uani 1 1 d . U . . .
H82A H 0.490502 0.339346 0.357562 0.088 Uiso 1 1 calc R . . . .
H82B H 0.492511 0.271252 0.302698 0.088 Uiso 1 1 calc R . . . .
C83 C 0.5441(5) 0.3901(4) 0.1895(4) 0.0769(14) Uani 1 1 d . U . . .
H83 H 0.554146 0.379633 0.144076 0.092 Uiso 1 1 calc R . . . .
C84 C 0.4370(5) 0.3773(4) 0.2666(4) 0.0748(14) Uani 1 1 d . U . . .
H84 H 0.378176 0.358824 0.271973 0.090 Uiso 1 1 calc R . . . .
C85 C 0.4523(5) 0.3644(4) 0.1984(4) 0.0820(15) Uani 1 1 d . U . . .
H85A H 0.412916 0.396389 0.169806 0.098 Uiso 1 1 calc R . . . .
H85B H 0.441527 0.306529 0.186259 0.098 Uiso 1 1 calc R . . . .
C86 C 0.3637(4) 0.8256(4) 0.0979(3) 0.0553(11) Uani 1 1 d . U . . .
H86A H 0.362999 0.876260 0.123445 0.066 Uiso 1 1 calc R . . . .
H86B H 0.334220 0.782398 0.119700 0.066 Uiso 1 1 calc R . . . .
C88 C 0.4996(4) 0.8713(4) 0.0592(3) 0.0579(11) Uani 1 1 d . U . . .
H88A H 0.558198 0.856952 0.055529 0.069 Uiso 1 1 calc R . . . .
H88B H 0.501418 0.922889 0.083942 0.069 Uiso 1 1 calc R . . . .
C89 C 0.4509(4) 0.8822(4) -0.0098(3) 0.0619(12) Uani 1 1 d . U . . .
H89 H 0.479936 0.926457 -0.031816 0.074 Uiso 1 1 calc R . . . .
C90 C 0.4506(5) 0.8039(4) -0.0493(3) 0.0652(13) Uani 1 1 d . U . . .
H90A H 0.509078 0.789730 -0.053676 0.078 Uiso 1 1 calc R . . . .
H90B H 0.420462 0.811088 -0.092833 0.078 Uiso 1 1 calc R . . . .
C91 C 0.3616(5) 0.9048(4) -0.0051(3) 0.0696(13) Uani 1 1 d . U . . .
H91A H 0.331829 0.912481 -0.048704 0.083 Uiso 1 1 calc R . . . .
H91B H 0.361618 0.956320 0.019436 0.083 Uiso 1 1 calc R . . . .
C92 C 0.4057(4) 0.7345(4) -0.0142(3) 0.0621(12) Uani 1 1 d . U . . .
H92 H 0.405343 0.682768 -0.039570 0.074 Uiso 1 1 calc R . . . .
C93 C 0.3153(4) 0.7573(4) -0.0092(3) 0.0652(12) Uani 1 1 d . U . . .
H93A H 0.286137 0.714075 0.012898 0.078 Uiso 1 1 calc R . . . .
H93B H 0.284664 0.763017 -0.052742 0.078 Uiso 1 1 calc R . . . .
C94 C 0.3155(4) 0.8376(4) 0.0288(3) 0.0640(13) Uani 1 1 d . U . . .
H94 H 0.256410 0.852711 0.032165 0.077 Uiso 1 1 calc R . . . .
C95 C 0.4550(4) 0.8031(3) 0.0956(2) 0.0457(10) Uani 1 1 d . 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 2.9751(6) . ?
Pd1 P1 2.3208(13) . ?
Pd1 P2 2.3814(13) . ?
Pd1 P3 2.3408(13) . ?
Y1 P1 3.0385(12) . ?
Y1 P3 3.0879(13) . ?
Y1 O1 2.180(3) . ?
Y1 N1 2.321(4) . ?
Y1 N2 2.385(4) . ?
Y1 N3 2.287(4) . ?
P1 N1 1.660(4) . ?
P1 C6 1.849(6) . ?
P1 C38 1.854(6) . ?
P2 C7 1.844(6) . ?
P2 C14 1.836(6) . ?
P2 C26 1.825(6) . ?
P3 N3 1.658(4) . ?
P3 C19 1.849(5) . ?
P3 C32 1.838(6) . ?
P4 N2 1.622(4) . ?
P4 C00L 1.866(5) . ?
P4 C55 1.815(6) . ?
P4 C61 1.829(6) . ?
O1 C00L 1.310(6) . ?
N1 C95 1.500(6) . ?
N2 C68 1.494(6) . ?
N3 C1AA 1.490(6) . ?
C00J C00L 1.368(7) . ?
C00J C44 1.498(8) . ?
C00J C49 1.498(8) . ?
C1 H1 0.9300 . ?
C1 C5 1.367(10) . ?
C1 C6 1.387(9) . ?
C1AA C77 1.524(8) . ?
C1AA C78 1.503(8) . ?
C1AA C79 1.520(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(9) . ?
C2 C6 1.383(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.352(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.343(11) . ?
C5 H5 0.9300 . ?
C7 C8 1.388(8) . ?
C7 C12 1.371(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.358(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.350(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(9) . ?
C12 H12 0.9300 . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C013 C92 1.534(8) . ?
C013 C95 1.529(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(8) . ?
C13 C18 1.383(9) . ?
C14 C15 1.383(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.345(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.357(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(8) . ?
C19 C24 1.384(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.360(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.390(9) . ?
C25 C30 1.370(10) . ?
C26 C27 1.366(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.405(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(12) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.376(8) . ?
C31 C36 1.405(9) . ?
C32 C33 1.394(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.326(10) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.373(8) . ?
C37 C42 1.361(8) . ?
C38 C39 1.387(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.407(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.343(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(9) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.380(8) . ?
C43 C48 1.393(8) . ?
C44 C45 1.389(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.397(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.354(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.346(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.394(8) . ?
C49 C54 1.371(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.399(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.352(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.370(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.394(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.394(8) . ?
C55 C60 1.386(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.389(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.360(11) . ?
C58 H58 0.9300 . ?
C58 C59 1.373(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.406(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.409(9) . ?
C61 C66 1.398(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.410(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.329(11) . ?
C64 H64 0.9300 . ?
C64 C65 1.370(11) . ?
C65 H65 0.9300 . ?
C65 C66 1.370(9) . ?
C66 H66 0.9300 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.497(8) . ?
C67 C71 1.548(9) . ?
C68 C69 1.535(9) . ?
C68 C70 1.510(8) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C73 1.528(9) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C75 1.573(8) . ?
C71 H71 0.9800 . ?
C71 C72 1.526(10) . ?
C71 C76 1.547(10) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.452(10) . ?
C73 H73 0.9800 . ?
C73 C74 1.464(10) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.509(10) . ?
C75 H75 0.9800 . ?
C75 C76 1.512(9) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C84 1.561(8) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C83 1.559(8) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.556(8) . ?
C80 H80 0.9800 . ?
C80 C81 1.491(10) . ?
C80 C82 1.448(10) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C83 1.509(10) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C84 1.524(10) . ?
C83 H83 0.9800 . ?
C83 C85 1.519(10) . ?
C84 H84 0.9800 . ?
C84 C85 1.463(10) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C94 1.542(8) . ?
C86 C95 1.500(8) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.540(8) . ?
C88 C95 1.536(7) . ?
C89 H89 0.9800 . ?
C89 C90 1.498(9) . ?
C89 C91 1.479(9) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C92 1.538(8) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C94 1.508(9) . ?
C92 H92 0.9800 . ?
C92 C93 1.498(9) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.508(9) . ?
C94 H94 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
P1 Pd1 Y1 68.75(3) . . ?
P1 Pd1 P2 116.92(5) . . ?
P1 Pd1 P3 124.92(5) . . ?
P2 Pd1 Y1 159.19(4) . . ?
P3 Pd1 Y1 69.86(3) . . ?
P3 Pd1 P2 114.81(5) . . ?
Pd1 Y1 P1 45.39(3) . . ?
Pd1 Y1 P3 45.37(2) . . ?
P1 Y1 P3 84.86(3) . . ?
O1 Y1 Pd1 167.12(9) . . ?
O1 Y1 P1 126.49(9) . . ?
O1 Y1 P3 132.65(9) . . ?
O1 Y1 N1 93.94(13) . . ?
O1 Y1 N2 73.49(13) . . ?
O1 Y1 N3 102.42(13) . . ?
N1 Y1 Pd1 76.71(10) . . ?
N1 Y1 P1 32.75(10) . . ?
N1 Y1 P3 107.38(10) . . ?
N1 Y1 N2 120.58(14) . . ?
N2 Y1 Pd1 118.82(10) . . ?
N2 Y1 P1 121.14(10) . . ?
N2 Y1 P3 123.88(10) . . ?
N3 Y1 Pd1 77.04(9) . . ?
N3 Y1 P1 114.04(10) . . ?
N3 Y1 P3 31.70(9) . . ?
N3 Y1 N1 126.81(14) . . ?
N3 Y1 N2 112.58(14) . . ?
Pd1 P1 Y1 65.86(3) . . ?
N1 P1 Pd1 112.27(14) . . ?
N1 P1 Y1 49.12(13) . . ?
N1 P1 C6 112.6(2) . . ?
N1 P1 C38 107.8(2) . . ?
C6 P1 Pd1 100.38(19) . . ?
C6 P1 Y1 136.3(2) . . ?
C6 P1 C38 104.0(3) . . ?
C38 P1 Pd1 119.33(17) . . ?
C38 P1 Y1 119.01(19) . . ?
C7 P2 Pd1 120.9(2) . . ?
C14 P2 Pd1 116.45(18) . . ?
C14 P2 C7 101.5(3) . . ?
C26 P2 Pd1 111.1(2) . . ?
C26 P2 C7 100.8(3) . . ?
C26 P2 C14 103.7(3) . . ?
Pd1 P3 Y1 64.76(3) . . ?
N3 P3 Pd1 111.17(14) . . ?
N3 P3 Y1 46.47(13) . . ?
N3 P3 C19 109.7(2) . . ?
N3 P3 C32 109.4(2) . . ?
C19 P3 Pd1 115.18(16) . . ?
C19 P3 Y1 133.30(19) . . ?
C32 P3 Pd1 108.02(19) . . ?
C32 P3 Y1 122.01(19) . . ?
C32 P3 C19 102.9(3) . . ?
N2 P4 C00L 103.2(2) . . ?
N2 P4 C55 112.2(3) . . ?
N2 P4 C61 114.3(2) . . ?
C55 P4 C00L 112.9(3) . . ?
C55 P4 C61 109.1(3) . . ?
C61 P4 C00L 104.8(3) . . ?
C00L O1 Y1 129.9(3) . . ?
P1 N1 Y1 98.13(17) . . ?
C95 N1 Y1 132.3(3) . . ?
C95 N1 P1 126.5(3) . . ?
P4 N2 Y1 117.9(2) . . ?
C68 N2 Y1 118.8(3) . . ?
C68 N2 P4 123.0(3) . . ?
P3 N3 Y1 101.83(17) . . ?
C1AA N3 Y1 128.2(3) . . ?
C1AA N3 P3 128.4(3) . . ?
C00L C00J C44 121.7(5) . . ?
C00L C00J C49 123.5(5) . . ?
C49 C00J C44 114.8(5) . . ?
O1 C00L P4 110.8(4) . . ?
O1 C00L C00J 125.9(5) . . ?
C00J C00L P4 123.0(4) . . ?
C5 C1 H1 120.0 . . ?
C5 C1 C6 120.0(7) . . ?
C6 C1 H1 120.0 . . ?
N3 C1AA C77 108.0(4) . . ?
N3 C1AA C78 109.0(4) . . ?
N3 C1AA C79 115.8(4) . . ?
C78 C1AA C77 109.1(5) . . ?
C78 C1AA C79 108.1(5) . . ?
C79 C1AA C77 106.6(5) . . ?
C3 C2 H2 120.5 . . ?
C6 C2 H2 120.5 . . ?
C6 C2 C3 118.9(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(8) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
C1 C5 H5 119.5 . . ?
C4 C5 C1 120.9(8) . . ?
C4 C5 H5 119.5 . . ?
C1 C6 P1 120.0(5) . . ?
C2 C6 P1 120.5(5) . . ?
C2 C6 C1 119.1(6) . . ?
C8 C7 P2 118.8(4) . . ?
C12 C7 P2 124.1(5) . . ?
C12 C7 C8 117.1(6) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(6) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 121.3(7) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
H01A C013 H01B 108.1 . . ?
C92 C013 H01A 109.5 . . ?
C92 C013 H01B 109.5 . . ?
C95 C013 H01A 109.5 . . ?
C95 C013 H01B 109.5 . . ?
C95 C013 C92 110.9(5) . . ?
C14 C13 H13 119.1 . . ?
C14 C13 C18 121.8(6) . . ?
C18 C13 H13 119.1 . . ?
C13 C14 P2 118.7(5) . . ?
C13 C14 C15 117.3(6) . . ?
C15 C14 P2 123.6(5) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(7) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(7) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 P3 119.3(4) . . ?
C24 C19 P3 123.0(5) . . ?
C24 C19 C20 117.0(5) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(6) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(6) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 121.3(6) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 H25 119.6 . . ?
C30 C25 H25 119.6 . . ?
C30 C25 C26 120.9(7) . . ?
C25 C26 P2 117.4(5) . . ?
C27 C26 P2 123.9(5) . . ?
C27 C26 C25 118.7(7) . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 121.9(8) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 121.5 . . ?
C29 C28 C27 117.0(8) . . ?
C29 C28 H28 121.5 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 121.9(9) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 H30 120.3 . . ?
C29 C30 C25 119.5(8) . . ?
C29 C30 H30 120.3 . . ?
C32 C31 H31 119.3 . . ?
C32 C31 C36 121.4(6) . . ?
C36 C31 H31 119.3 . . ?
C31 C32 P3 116.7(4) . . ?
C31 C32 C33 116.9(6) . . ?
C33 C32 P3 126.4(5) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(7) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.3(7) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(7) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.9(7) . . ?
C35 C36 H36 120.1 . . ?
C38 C37 H37 118.6 . . ?
C42 C37 H37 118.6 . . ?
C42 C37 C38 122.7(6) . . ?
C37 C38 P1 115.9(4) . . ?
C37 C38 C39 117.4(5) . . ?
C39 C38 P1 126.7(5) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(6) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(6) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(7) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 119.2(7) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 H43 119.3 . . ?
C44 C43 C48 121.4(6) . . ?
C48 C43 H43 119.3 . . ?
C43 C44 C00J 123.1(5) . . ?
C43 C44 C45 116.7(6) . . ?
C45 C44 C00J 120.2(6) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(6) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(6) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.6(7) . . ?
C48 C47 H47 120.7 . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.2(7) . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C00J 119.4(6) . . ?
C54 C49 C00J 121.4(6) . . ?
C54 C49 C50 118.9(6) . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(7) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(7) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.5(7) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.6(7) . . ?
C54 C53 H53 120.7 . . ?
C49 C54 C53 121.4(7) . . ?
C49 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 P4 124.7(5) . . ?
C60 C55 P4 115.7(5) . . ?
C60 C55 C56 119.6(6) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.3(7) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.1(7) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 118.8 . . ?
C57 C58 C59 122.4(7) . . ?
C59 C58 H58 118.8 . . ?
C58 C59 H59 121.1 . . ?
C58 C59 C60 117.8(8) . . ?
C60 C59 H59 121.1 . . ?
C55 C60 C59 120.7(7) . . ?
C55 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 P4 124.0(5) . . ?
C66 C61 P4 117.9(5) . . ?
C66 C61 C62 117.9(6) . . ?
C61 C62 H62 120.7 . . ?
C61 C62 C63 118.7(7) . . ?
C63 C62 H62 120.7 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.7(7) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 119.0 . . ?
C63 C64 C65 122.0(7) . . ?
C65 C64 H64 119.0 . . ?
C64 C65 H65 120.5 . . ?
C66 C65 C64 119.0(8) . . ?
C66 C65 H65 120.5 . . ?
C61 C66 H66 119.2 . . ?
C65 C66 C61 121.6(7) . . ?
C65 C66 H66 119.2 . . ?
H67A C67 H67B 107.8 . . ?
C68 C67 H67A 109.1 . . ?
C68 C67 H67B 109.1 . . ?
C68 C67 C71 112.6(5) . . ?
C71 C67 H67A 109.1 . . ?
C71 C67 H67B 109.1 . . ?
N2 C68 C67 107.8(4) . . ?
N2 C68 C69 114.4(5) . . ?
N2 C68 C70 111.4(5) . . ?
C67 C68 C69 106.6(5) . . ?
C67 C68 C70 108.4(5) . . ?
C70 C68 C69 107.9(5) . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C73 C69 C68 111.6(6) . . ?
C73 C69 H69A 109.3 . . ?
C73 C69 H69B 109.3 . . ?
C68 C70 H70A 109.4 . . ?
C68 C70 H70B 109.4 . . ?
C68 C70 C75 111.1(5) . . ?
H70A C70 H70B 108.0 . . ?
C75 C70 H70A 109.4 . . ?
C75 C70 H70B 109.4 . . ?
C67 C71 H71 110.5 . . ?
C67 C71 C76 107.3(6) . . ?
C72 C71 C67 109.6(6) . . ?
C72 C71 H71 110.5 . . ?
C72 C71 C76 108.4(6) . . ?
C76 C71 H71 110.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
C73 C72 C71 110.7(6) . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C69 C73 H73 109.2 . . ?
C72 C73 C69 109.6(6) . . ?
C72 C73 H73 109.2 . . ?
C72 C73 C74 110.1(7) . . ?
C74 C73 C69 109.4(6) . . ?
C74 C73 H73 109.2 . . ?
C73 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
C73 C74 C75 111.9(6) . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C70 C75 H75 110.3 . . ?
C74 C75 C70 107.4(6) . . ?
C74 C75 H75 110.3 . . ?
C74 C75 C76 109.6(6) . . ?
C76 C75 C70 108.9(6) . . ?
C76 C75 H75 110.3 . . ?
C71 C76 H76A 109.9 . . ?
C71 C76 H76B 109.9 . . ?
C75 C76 C71 109.0(6) . . ?
C75 C76 H76A 109.9 . . ?
C75 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
C1AA C77 H77A 109.5 . . ?
C1AA C77 H77B 109.5 . . ?
C1AA C77 C84 110.8(5) . . ?
H77A C77 H77B 108.1 . . ?
C84 C77 H77A 109.5 . . ?
C84 C77 H77B 109.5 . . ?
C1AA C78 H78A 109.5 . . ?
C1AA C78 H78B 109.5 . . ?
C1AA C78 C83 110.8(5) . . ?
H78A C78 H78B 108.1 . . ?
C83 C78 H78A 109.5 . . ?
C83 C78 H78B 109.5 . . ?
C1AA C79 H79A 109.5 . . ?
C1AA C79 H79B 109.5 . . ?
C1AA C79 C80 110.8(5) . . ?
H79A C79 H79B 108.1 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C79 C80 H80 108.9 . . ?
C81 C80 C79 108.3(6) . . ?
C81 C80 H80 108.9 . . ?
C82 C80 C79 110.6(6) . . ?
C82 C80 H80 108.9 . . ?
C82 C80 C81 111.0(6) . . ?
C80 C81 H81A 109.8 . . ?
C80 C81 H81B 109.8 . . ?
C80 C81 C83 109.4(6) . . ?
H81A C81 H81B 108.2 . . ?
C83 C81 H81A 109.8 . . ?
C83 C81 H81B 109.8 . . ?
C80 C82 H82A 109.7 . . ?
C80 C82 H82B 109.7 . . ?
C80 C82 C84 109.9(6) . . ?
H82A C82 H82B 108.2 . . ?
C84 C82 H82A 109.7 . . ?
C84 C82 H82B 109.7 . . ?
C78 C83 H83 110.0 . . ?
C81 C83 C78 109.3(6) . . ?
C81 C83 H83 110.0 . . ?
C81 C83 C85 109.7(6) . . ?
C85 C83 C78 107.8(6) . . ?
C85 C83 H83 110.0 . . ?
C77 C84 H84 109.8 . . ?
C82 C84 C77 107.8(6) . . ?
C82 C84 H84 109.8 . . ?
C85 C84 C77 109.3(6) . . ?
C85 C84 C82 110.2(6) . . ?
C85 C84 H84 109.8 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C84 C85 C83 110.7(6) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
H86A C86 H86B 107.9 . . ?
C94 C86 H86A 109.2 . . ?
C94 C86 H86B 109.2 . . ?
C95 C86 H86A 109.2 . . ?
C95 C86 H86B 109.2 . . ?
C95 C86 C94 112.2(5) . . ?
H88A C88 H88B 108.1 . . ?
C89 C88 H88A 109.6 . . ?
C89 C88 H88B 109.6 . . ?
C95 C88 H88A 109.6 . . ?
C95 C88 H88B 109.6 . . ?
C95 C88 C89 110.3(5) . . ?
C88 C89 H89 108.9 . . ?
C90 C89 C88 110.1(5) . . ?
C90 C89 H89 108.9 . . ?
C91 C89 C88 110.4(5) . . ?
C91 C89 H89 108.9 . . ?
C91 C89 C90 109.5(5) . . ?
C89 C90 H90A 109.9 . . ?
C89 C90 H90B 109.9 . . ?
C89 C90 C92 108.8(5) . . ?
H90A C90 H90B 108.3 . . ?
C92 C90 H90A 109.9 . . ?
C92 C90 H90B 109.9 . . ?
C89 C91 H91A 109.7 . . ?
C89 C91 H91B 109.7 . . ?
C89 C91 C94 110.0(6) . . ?
H91A C91 H91B 108.2 . . ?
C94 C91 H91A 109.7 . . ?
C94 C91 H91B 109.7 . . ?
C013 C92 C90 108.8(5) . . ?
C013 C92 H92 109.6 . . ?
C90 C92 H92 109.6 . . ?
C93 C92 C013 110.5(5) . . ?
C93 C92 C90 108.7(6) . . ?
C93 C92 H92 109.6 . . ?
C92 C93 H93A 109.7 . . ?
C92 C93 H93B 109.7 . . ?
C92 C93 C94 109.8(5) . . ?
H93A C93 H93B 108.2 . . ?
C94 C93 H93A 109.7 . . ?
C94 C93 H93B 109.7 . . ?
C86 C94 H94 109.9 . . ?
C91 C94 C86 109.1(5) . . ?
C91 C94 H94 109.9 . . ?
C93 C94 C86 108.1(5) . . ?
C93 C94 C91 109.8(6) . . ?
C93 C94 H94 109.9 . . ?
N1 C95 C013 107.8(4) . . ?
N1 C95 C86 109.5(4) . . ?
N1 C95 C88 116.0(4) . . ?
C013 C95 C88 106.7(4) . . ?
C86 C95 C013 108.4(5) . . ?
C86 C95 C88 108.1(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 -0.144 -0.562 1646.6 113.0 ?

_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_12
_database_code_depnum_ccdc_archive 'CCDC 2006624'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-30
_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         'C31 H36 N P'
_chemical_formula_sum            'C31 H36 N P'
_chemical_formula_weight         453.58
_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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.862(5)
_cell_length_b                   9.491(2)
_cell_length_c                   26.992(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5857(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.555
_cell_measurement_theta_min      3.019
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1476 before and 0.0748 after correction. The Ratio of minimum to maximum transmission is 0.7371. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1674
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            228850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         2.890
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4186
_reflns_number_total             6738
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.0941
_refine_ls_restrained_S_all      1.028
_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)+(0.0732P)²+10.3450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2233
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,
 H28B), C31(H31A,H31B)
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), C15(H15), C18(H18)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.59155(3) 0.31255(9) 0.35463(3) 0.0341(2) Uani 1 1 d . . . . .
N1 N 0.63149(13) 0.2156(4) 0.38458(12) 0.0572(9) Uani 1 1 d . . . . .
C1 C 0.62728(14) 0.4794(4) 0.33976(11) 0.0387(7) Uani 1 1 d . . . . .
C2 C 0.68551(15) 0.4979(4) 0.35176(14) 0.0503(9) Uani 1 1 d . . . . .
H2 H 0.705524 0.426412 0.368136 0.060 Uiso 1 1 calc R . . . .
C3 C 0.71434(18) 0.6207(5) 0.33980(17) 0.0650(12) Uani 1 1 d . . . . .
H3 H 0.753669 0.631060 0.347832 0.078 Uiso 1 1 calc R . . . .
C4 C 0.6854(2) 0.7274(5) 0.31620(17) 0.0715(13) Uani 1 1 d . . . . .
H4 H 0.705026 0.810215 0.308216 0.086 Uiso 1 1 calc R . . . .
C5 C 0.6272(2) 0.7118(4) 0.30427(16) 0.0638(11) Uani 1 1 d . . . . .
H5 H 0.607443 0.784189 0.288176 0.077 Uiso 1 1 calc R . . . .
C6 C 0.59831(16) 0.5890(4) 0.31619(13) 0.0487(9) Uani 1 1 d . . . . .
H6 H 0.558896 0.579472 0.308350 0.058 Uiso 1 1 calc R . . . .
C7 C 0.58142(14) 0.2456(4) 0.29172(12) 0.0398(8) Uani 1 1 d . . . . .
C8 C 0.54651(18) 0.3112(4) 0.25690(14) 0.0546(10) Uani 1 1 d . . . . .
H8 H 0.525657 0.391642 0.265634 0.066 Uiso 1 1 calc R . . . .
C9 C 0.5421(2) 0.2587(5) 0.20900(16) 0.0699(12) Uani 1 1 d . . . . .
H9 H 0.519369 0.304838 0.185516 0.084 Uiso 1 1 calc R . . . .
C10 C 0.5719(2) 0.1374(6) 0.19667(17) 0.0770(14) Uani 1 1 d . . . . .
H10 H 0.568808 0.100980 0.164784 0.092 Uiso 1 1 calc R . . . .
C11 C 0.6057(2) 0.0706(5) 0.23074(18) 0.0756(14) Uani 1 1 d . . . . .
H11 H 0.625295 -0.011795 0.222221 0.091 Uiso 1 1 calc R . . . .
C12 C 0.61100(17) 0.1251(4) 0.27837(15) 0.0552(10) Uani 1 1 d . . . . .
H12 H 0.634722 0.079803 0.301382 0.066 Uiso 1 1 calc R . . . .
C13 C 0.56126(17) 0.5560(4) 0.43257(13) 0.0515(9) Uani 1 1 d . . . . .
H13A H 0.596094 0.499586 0.433818 0.077 Uiso 1 1 calc GR . . . .
H13B H 0.551527 0.587407 0.465357 0.077 Uiso 1 1 calc GR . . . .
H13C H 0.567780 0.636099 0.411593 0.077 Uiso 1 1 calc GR . . . .
C14 C 0.51160(14) 0.4692(3) 0.41209(11) 0.0353(7) Uani 1 1 d . . . . .
C15 C 0.45601(15) 0.4995(4) 0.43029(12) 0.0419(8) Uani 1 1 d . . . . .
H15 H 0.451709 0.574284 0.452261 0.050 Uiso 1 1 calc R . . . .
C16 C 0.40762(15) 0.4241(4) 0.41723(13) 0.0469(9) Uani 1 1 d . . . . .
C17 C 0.34741(18) 0.4592(5) 0.43774(18) 0.0729(13) Uani 1 1 d . . . . .
H17A H 0.350585 0.481060 0.472366 0.109 Uiso 1 1 calc GR . . . .
H17B H 0.321928 0.379746 0.433443 0.109 Uiso 1 1 calc GR . . . .
H17C H 0.331701 0.538955 0.420377 0.109 Uiso 1 1 calc GR . . . .
C18 C 0.41512(14) 0.3088(4) 0.38657(13) 0.0471(8) Uani 1 1 d . . . . .
H18 H 0.382661 0.254782 0.378164 0.056 Uiso 1 1 calc R . . . .
C19 C 0.46952(14) 0.2709(3) 0.36791(12) 0.0394(8) Uani 1 1 d . . . . .
C20 C 0.47253(18) 0.1326(4) 0.34021(17) 0.0642(12) Uani 1 1 d . . . . .
H20A H 0.467868 0.149566 0.305370 0.096 Uiso 1 1 calc GR . . . .
H20B H 0.441867 0.071441 0.351560 0.096 Uiso 1 1 calc GR . . . .
H20C H 0.509751 0.088852 0.346101 0.096 Uiso 1 1 calc GR . . . .
C21 C 0.51851(13) 0.3555(3) 0.37862(11) 0.0324(7) Uani 1 1 d . . . . .
C22 C 0.68144(17) 0.1924(4) 0.46313(16) 0.0612(11) Uani 1 1 d . . . . .
H22A H 0.673538 0.290001 0.471441 0.073 Uiso 1 1 calc R . . . .
H22B H 0.718070 0.189056 0.445031 0.073 Uiso 1 1 calc R . . . .
C23 C 0.63255(13) 0.1364(3) 0.43045(12) 0.0358(7) Uani 1 1 d . . . . .
C24 C 0.6453(2) -0.0170(4) 0.41856(16) 0.0640(11) Uani 1 1 d . . . . .
H24A H 0.681410 -0.023173 0.399815 0.077 Uiso 1 1 calc R . . . .
H24B H 0.614051 -0.054625 0.398160 0.077 Uiso 1 1 calc R . . . .
C25 C 0.57594(16) 0.1433(4) 0.46054(14) 0.0543(10) Uani 1 1 d . . . . .
H25A H 0.543737 0.108604 0.440576 0.065 Uiso 1 1 calc R . . . .
H25B H 0.567724 0.240446 0.469222 0.065 Uiso 1 1 calc R . . . .
C26 C 0.68743(19) 0.1040(5) 0.51218(17) 0.0723(13) Uani 1 1 d . . . . .
H26 H 0.719174 0.140551 0.532912 0.087 Uiso 1 1 calc R . . . .
C27 C 0.7001(2) -0.0433(6) 0.4959(2) 0.0847(16) Uani 1 1 d . . . . .
H27A H 0.707741 -0.100958 0.524851 0.102 Uiso 1 1 calc R . . . .
H27B H 0.735195 -0.043224 0.475665 0.102 Uiso 1 1 calc R . . . .
C28 C 0.6299(2) 0.1145(6) 0.53849(17) 0.0760(13) Uani 1 1 d . . . . .
H28A H 0.632580 0.065954 0.570029 0.091 Uiso 1 1 calc R . . . .
H28B H 0.621399 0.212855 0.545184 0.091 Uiso 1 1 calc R . . . .
C29 C 0.6509(2) -0.1076(5) 0.46686(19) 0.0732(13) Uani 1 1 d . . . . .
H29 H 0.659406 -0.206205 0.458826 0.088 Uiso 1 1 calc R . . . .
C30 C 0.58091(18) 0.0527(5) 0.50910(15) 0.0589(10) Uani 1 1 d . . . . .
H30 H 0.544293 0.056632 0.527925 0.071 Uiso 1 1 calc R . . . .
C31 C 0.5934(2) -0.0947(5) 0.4930(2) 0.0778(14) Uani 1 1 d . . . . .
H31A H 0.562460 -0.126299 0.471118 0.093 Uiso 1 1 calc R . . . .
H31B H 0.593517 -0.155727 0.521866 0.093 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
P1 N1 1.528(3) . ?
P1 C1 1.826(3) . ?
P1 C7 1.828(3) . ?
P1 C21 1.837(3) . ?
N1 C23 1.449(4) . ?
C1 C2 1.381(5) . ?
C1 C6 1.388(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(5) . ?
C7 C12 1.377(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.358(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(6) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.507(5) . ?
C14 C15 1.392(4) . ?
C14 C21 1.416(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(5) . ?
C16 C17 1.521(5) . ?
C16 C18 1.383(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.389(5) . ?
C19 C20 1.512(5) . ?
C19 C21 1.408(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.520(5) . ?
C22 C26 1.574(6) . ?
C23 C24 1.519(5) . ?
C23 C25 1.529(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C29 1.567(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C30 1.571(5) . ?
C26 H26 0.9800 . ?
C26 C27 1.493(7) . ?
C26 C28 1.499(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C29 1.500(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C30 1.492(6) . ?
C29 H29 0.9800 . ?
C29 C31 1.498(6) . ?
C30 H30 0.9800 . ?
C30 C31 1.492(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 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
N1 P1 C1 111.77(17) . . ?
N1 P1 C7 110.99(18) . . ?
N1 P1 C21 119.37(15) . . ?
C1 P1 C7 98.84(15) . . ?
C1 P1 C21 106.96(14) . . ?
C7 P1 C21 106.84(14) . . ?
C23 N1 P1 140.8(2) . . ?
C2 C1 P1 119.3(3) . . ?
C2 C1 C6 118.2(3) . . ?
C6 C1 P1 122.5(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 P1 123.3(3) . . ?
C12 C7 P1 118.0(3) . . ?
C12 C7 C8 118.7(3) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.5(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 116.4(3) . . ?
C15 C14 C21 119.0(3) . . ?
C21 C14 C13 124.5(3) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 122.7(3) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 C18 118.0(3) . . ?
C18 C16 C17 120.2(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18 118.9 . . ?
C16 C18 C19 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 116.4(3) . . ?
C18 C19 C21 119.3(3) . . ?
C21 C19 C20 124.1(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 P1 119.7(2) . . ?
C19 C21 P1 121.6(2) . . ?
C19 C21 C14 118.5(3) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C23 C22 C26 111.5(3) . . ?
C26 C22 H22A 109.3 . . ?
C26 C22 H22B 109.3 . . ?
N1 C23 C22 109.1(3) . . ?
N1 C23 C24 108.7(3) . . ?
N1 C23 C25 114.7(3) . . ?
C22 C23 C25 107.4(3) . . ?
C24 C23 C22 108.5(3) . . ?
C24 C23 C25 108.4(3) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C29 111.5(3) . . ?
H24A C24 H24B 108.0 . . ?
C29 C24 H24A 109.3 . . ?
C29 C24 H24B 109.3 . . ?
C23 C25 H25A 109.4 . . ?
C23 C25 H25B 109.4 . . ?
C23 C25 C30 111.0(3) . . ?
H25A C25 H25B 108.0 . . ?
C30 C25 H25A 109.4 . . ?
C30 C25 H25B 109.4 . . ?
C22 C26 H26 110.8 . . ?
C27 C26 C22 105.6(4) . . ?
C27 C26 H26 110.8 . . ?
C27 C26 C28 111.9(4) . . ?
C28 C26 C22 106.7(4) . . ?
C28 C26 H26 110.8 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C26 C27 C29 112.9(4) . . ?
H27A C27 H27B 107.8 . . ?
C29 C27 H27A 109.0 . . ?
C29 C27 H27B 109.0 . . ?
C26 C28 H28A 109.1 . . ?
C26 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C30 C28 C26 112.3(4) . . ?
C30 C28 H28A 109.1 . . ?
C30 C28 H28B 109.1 . . ?
C24 C29 H29 110.9 . . ?
C27 C29 C24 105.8(4) . . ?
C27 C29 H29 110.9 . . ?
C31 C29 C24 106.0(4) . . ?
C31 C29 C27 112.2(4) . . ?
C31 C29 H29 110.9 . . ?
C25 C30 H30 110.5 . . ?
C28 C30 C25 106.4(4) . . ?
C28 C30 H30 110.5 . . ?
C28 C30 C31 112.3(4) . . ?
C31 C30 C25 106.5(4) . . ?
C31 C30 H30 110.5 . . ?
C29 C31 H31A 109.1 . . ?
C29 C31 H31B 109.1 . . ?
C30 C31 C29 112.4(4) . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N1 C23 C22 -118.3(5) . . . . ?
P1 N1 C23 C24 123.7(4) . . . . ?
P1 N1 C23 C25 2.2(6) . . . . ?
P1 C1 C2 C3 178.1(3) . . . . ?
P1 C1 C6 C5 -178.1(3) . . . . ?
P1 C7 C8 C9 177.5(3) . . . . ?
P1 C7 C12 C11 -179.0(3) . . . . ?
N1 P1 C1 C2 5.9(3) . . . . ?
N1 P1 C1 C6 -174.8(3) . . . . ?
N1 P1 C7 C8 178.8(3) . . . . ?
N1 P1 C7 C12 -2.3(3) . . . . ?
N1 P1 C21 C14 85.8(3) . . . . ?
N1 P1 C21 C19 -88.7(3) . . . . ?
N1 C23 C24 C29 176.5(3) . . . . ?
N1 C23 C25 C30 179.2(3) . . . . ?
C1 P1 N1 C23 125.7(4) . . . . ?
C1 P1 C7 C8 -63.7(3) . . . . ?
C1 P1 C7 C12 115.2(3) . . . . ?
C1 P1 C21 C14 -42.2(3) . . . . ?
C1 P1 C21 C19 143.2(3) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
C7 P1 N1 C23 -125.0(4) . . . . ?
C7 P1 C1 C2 -111.0(3) . . . . ?
C7 P1 C1 C6 68.3(3) . . . . ?
C7 P1 C21 C14 -147.3(2) . . . . ?
C7 P1 C21 C19 38.1(3) . . . . ?
C7 C8 C9 C10 1.7(7) . . . . ?
C8 C7 C12 C11 -0.1(6) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C9 C10 C11 C12 -0.7(8) . . . . ?
C10 C11 C12 C7 1.1(7) . . . . ?
C12 C7 C8 C9 -1.3(6) . . . . ?
C13 C14 C15 C16 -176.1(3) . . . . ?
C13 C14 C21 P1 -3.6(4) . . . . ?
C13 C14 C21 C19 171.1(3) . . . . ?
C14 C15 C16 C17 179.8(3) . . . . ?
C14 C15 C16 C18 3.3(5) . . . . ?
C15 C14 C21 P1 -179.4(2) . . . . ?
C15 C14 C21 C19 -4.7(4) . . . . ?
C15 C16 C18 C19 -1.9(5) . . . . ?
C16 C18 C19 C20 172.6(3) . . . . ?
C16 C18 C19 C21 -2.8(5) . . . . ?
C17 C16 C18 C19 -178.5(4) . . . . ?
C18 C19 C21 P1 -179.4(2) . . . . ?
C18 C19 C21 C14 6.0(5) . . . . ?
C20 C19 C21 P1 5.6(5) . . . . ?
C20 C19 C21 C14 -169.0(3) . . . . ?
C21 P1 N1 C23 -0.1(5) . . . . ?
C21 P1 C1 C2 138.3(3) . . . . ?
C21 P1 C1 C6 -42.4(3) . . . . ?
C21 P1 C7 C8 47.1(3) . . . . ?
C21 P1 C7 C12 -134.0(3) . . . . ?
C21 C14 C15 C16 0.0(5) . . . . ?
C22 C23 C24 C29 58.0(4) . . . . ?
C22 C23 C25 C30 -59.4(4) . . . . ?
C22 C26 C27 C29 -63.8(5) . . . . ?
C22 C26 C28 C30 62.3(5) . . . . ?
C23 C22 C26 C27 59.6(4) . . . . ?
C23 C22 C26 C28 -59.5(5) . . . . ?
C23 C24 C29 C27 -59.4(5) . . . . ?
C23 C24 C29 C31 60.0(5) . . . . ?
C23 C25 C30 C28 60.8(4) . . . . ?
C23 C25 C30 C31 -59.2(4) . . . . ?
C24 C23 C25 C30 57.6(4) . . . . ?
C24 C29 C31 C30 -63.7(5) . . . . ?
C25 C23 C24 C29 -58.3(4) . . . . ?
C25 C30 C31 C29 63.6(5) . . . . ?
C26 C22 C23 N1 -176.3(3) . . . . ?
C26 C22 C23 C24 -58.1(4) . . . . ?
C26 C22 C23 C25 58.8(4) . . . . ?
C26 C27 C29 C24 63.9(5) . . . . ?
C26 C27 C29 C31 -51.3(6) . . . . ?
C26 C28 C30 C25 -63.0(5) . . . . ?
C26 C28 C30 C31 53.2(5) . . . . ?
C27 C26 C28 C30 -52.7(5) . . . . ?
C27 C29 C31 C30 51.4(5) . . . . ?
C28 C26 C27 C29 51.8(6) . . . . ?
C28 C30 C31 C29 -52.5(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 -0.004 -0.164 0.101 13.7 0.5 ?
2 0.004 0.164 0.899 13.7 0.5 ?
3 0.004 0.336 0.399 13.7 0.5 ?
4 -0.004 0.664 0.601 13.7 0.5 ?
5 0.250 -0.203 0.820 260.6 51.5 ?
6 0.250 -0.484 0.320 260.6 51.4 ?
7 0.496 0.664 0.899 13.7 0.5 ?
8 0.496 0.836 0.399 13.7 0.5 ?
9 0.504 0.164 0.601 13.7 0.6 ?
10 0.504 0.336 0.101 13.7 0.5 ?
11 0.750 -0.132 0.680 260.6 51.4 ?
12 0.750 -0.930 0.180 260.6 51.4 ?

_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_14
_database_code_depnum_ccdc_archive 'CCDC 2006626'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-25
_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         'C80 H85 N3 O P3 Pd Sc'
_chemical_formula_sum            'C80 H85 N3 O P3 Pd Sc'
_chemical_formula_weight         1348.78
_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'
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'
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      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                   13.7460(7)
_cell_length_b                   14.8611(8)
_cell_length_c                   20.7806(12)
_cell_angle_alpha                101.234(2)
_cell_angle_beta                 95.789(2)
_cell_angle_gamma                105.159(2)
_cell_volume                     3966.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.445
_cell_measurement_theta_min      2.861
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0933 before and 0.0609 after correction. The Ratio of minimum to maximum transmission is 0.7233. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80922
_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         27.538
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      273.15
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12411
_reflns_number_total             18192
_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         0.906
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         18192
_refine_ls_number_restraints     2088
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.103
_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)+(0.0743P)²+4.3842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1594
_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
C0AA \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8
\\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16
\\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24
\\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32
\\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40
\\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48
\\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56
\\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64
\\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72
\\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C14(H14), C19(H19), C22(H22), C38(H38), C40(H40), C42(H42), C69(H69),
 C72(H72), C74(H74)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,
 H20B), C21(H21A,H21B), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B),
 C41(H41A,H41B), C43(H43A,H43B), C44(H44A,H44B), C70(H70A,H70B), C71(H71A,H71B),
  C73(H73A,H73B), C75(H75A,H75B), C76(H76A,H76B), C78(H78A,H78B)
3.c Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C12(H12), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C60(H60), C61(H61), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
;
_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 0.58019(2) 0.65603(2) 0.14823(2) 0.03201(8) Uani 1 1 d . . . . .
Sc1 Sc 0.67439(4) 0.62715(4) 0.26159(3) 0.02520(13) Uani 1 1 d . . . . .
P1 P 0.60909(7) 0.79141(6) 0.23046(4) 0.03012(19) Uani 1 1 d . . . . .
P2 P 0.51299(6) 0.49911(6) 0.15001(4) 0.02648(17) Uani 1 1 d . . . . .
P3 P 0.91701(7) 0.66942(7) 0.32233(4) 0.0333(2) Uani 1 1 d . . . . .
O1 O 0.73423(17) 0.61774(17) 0.35235(11) 0.0327(5) Uani 1 1 d . . . . .
N1 N 0.5805(2) 0.48278(19) 0.21584(13) 0.0282(6) Uani 1 1 d . . . . .
N2 N 0.6275(2) 0.75501(19) 0.29956(13) 0.0301(6) Uani 1 1 d . . . . .
N3 N 0.8408(2) 0.6515(2) 0.25411(13) 0.0300(6) Uani 1 1 d . . . . .
C0AA C 0.3007(3) 0.4711(3) 0.1135(2) 0.0430(8) Uani 1 1 d . U . . .
H0AA H 0.312089 0.459924 0.069646 0.052 Uiso 1 1 calc R . . . .
C1 C 0.8576(3) 0.6607(3) 0.44976(18) 0.0415(7) Uani 1 1 d . U . . .
C2 C 0.3804(3) 0.4843(2) 0.16481(17) 0.0336(7) Uani 1 1 d . U . . .
C3 C 0.3615(3) 0.5019(3) 0.22968(19) 0.0405(8) Uani 1 1 d . U . . .
H3 H 0.413736 0.511642 0.264661 0.049 Uiso 1 1 calc R . . . .
C4 C 0.2652(3) 0.5052(3) 0.2430(2) 0.0527(10) Uani 1 1 d . U . . .
H4 H 0.253298 0.516591 0.286720 0.063 Uiso 1 1 calc R . . . .
C5 C 0.1876(3) 0.4918(4) 0.1918(2) 0.0594(11) Uani 1 1 d . U . . .
H5 H 0.123366 0.494297 0.200915 0.071 Uiso 1 1 calc R . . . .
C6 C 0.2045(3) 0.4745(3) 0.1270(2) 0.0543(10) Uani 1 1 d . U . . .
H6 H 0.151890 0.465223 0.092313 0.065 Uiso 1 1 calc R . . . .
C7 C 0.4943(3) 0.2762(3) -0.04462(18) 0.0458(9) Uani 1 1 d . U . . .
H7 H 0.494481 0.231386 -0.082686 0.055 Uiso 1 1 calc R . . . .
C8 C 0.5688(3) 0.3612(3) -0.0270(2) 0.0472(9) Uani 1 1 d . U . . .
H8 H 0.619096 0.375137 -0.053249 0.057 Uiso 1 1 calc R . . . .
C9 C 0.5692(3) 0.4275(3) 0.03087(18) 0.0403(8) Uani 1 1 d . U . . .
H9 H 0.618478 0.486698 0.041825 0.048 Uiso 1 1 calc R . . . .
C10 C 0.4975(3) 0.4067(2) 0.07227(16) 0.0333(7) Uani 1 1 d . U . . .
C11 C 0.4200(3) 0.3210(3) 0.05176(19) 0.0425(8) Uani 1 1 d . U . . .
H11 H 0.368672 0.307183 0.077321 0.051 Uiso 1 1 calc R . . . .
C12 C 0.4181(3) 0.2558(3) -0.0062(2) 0.0495(9) Uani 1 1 d . U . . .
H12 H 0.365877 0.198573 -0.019357 0.059 Uiso 1 1 calc R . . . .
C13 C 0.5306(4) 0.1780(3) 0.1942(3) 0.0734(12) Uani 1 1 d . U . . .
H13A H 0.501855 0.167179 0.147821 0.088 Uiso 1 1 calc R . . . .
H13B H 0.529562 0.116435 0.203693 0.088 Uiso 1 1 calc R . . . .
C14 C 0.4678(4) 0.2224(3) 0.2363(3) 0.0678(11) Uani 1 1 d . U . . .
H14 H 0.397819 0.179817 0.227486 0.081 Uiso 1 1 calc R . . . .
C15 C 0.4666(4) 0.3196(3) 0.2203(2) 0.0576(9) Uani 1 1 d . U . . .
H15A H 0.436210 0.308956 0.174298 0.069 Uiso 1 1 calc R . . . .
H15B H 0.425011 0.348230 0.248112 0.069 Uiso 1 1 calc R . . . .
C16 C 0.6377(4) 0.3366(3) 0.1888(2) 0.0568(9) Uani 1 1 d . U . . .
H16A H 0.609254 0.324973 0.142257 0.068 Uiso 1 1 calc R . . . .
H16B H 0.707222 0.377801 0.195515 0.068 Uiso 1 1 calc R . . . .
C17 C 0.5740(3) 0.3879(3) 0.23207(19) 0.0391(7) Uani 1 1 d . U . . .
C18 C 0.6200(4) 0.4020(3) 0.3032(2) 0.0593(10) Uani 1 1 d . U . . .
H18A H 0.581841 0.434281 0.331745 0.071 Uiso 1 1 calc R . . . .
H18B H 0.689628 0.443206 0.310629 0.071 Uiso 1 1 calc R . . . .
C19 C 0.6386(4) 0.2405(3) 0.2063(3) 0.0677(11) Uani 1 1 d . U . . .
H19 H 0.679708 0.209514 0.178686 0.081 Uiso 1 1 calc R . . . .
C20 C 0.6828(4) 0.2601(4) 0.2792(3) 0.0707(11) Uani 1 1 d . U . . .
H20A H 0.685139 0.200314 0.290562 0.085 Uiso 1 1 calc R . . . .
H20B H 0.752119 0.301921 0.287062 0.085 Uiso 1 1 calc R . . . .
C21 C 0.5102(4) 0.2408(4) 0.3097(3) 0.0716(11) Uani 1 1 d . U . . .
H21A H 0.508634 0.180598 0.321674 0.086 Uiso 1 1 calc R . . . .
H21B H 0.468745 0.271335 0.336451 0.086 Uiso 1 1 calc R . . . .
C22 C 0.6205(4) 0.3059(3) 0.3229(3) 0.0685(11) Uani 1 1 d . U . . .
H22 H 0.649934 0.317951 0.369819 0.082 Uiso 1 1 calc R . . . .
C23 C 0.3979(3) 0.7463(3) 0.2119(2) 0.0447(8) Uani 1 1 d . U . . .
H23 H 0.402220 0.684452 0.210257 0.054 Uiso 1 1 calc R . . . .
C24 C 0.4869(3) 0.8212(3) 0.21987(18) 0.0373(7) Uani 1 1 d . U . . .
C25 C 0.4770(3) 0.9117(3) 0.2199(2) 0.0554(10) Uani 1 1 d . U . . .
H25 H 0.535108 0.962502 0.223422 0.066 Uiso 1 1 calc R . . . .
C26 C 0.3826(4) 0.9277(4) 0.2147(3) 0.0711(13) Uani 1 1 d . U . . .
H26 H 0.377659 0.989149 0.215560 0.085 Uiso 1 1 calc R . . . .
C27 C 0.2959(4) 0.8533(4) 0.2082(3) 0.0732(13) Uani 1 1 d . U . . .
H27 H 0.232263 0.864495 0.204913 0.088 Uiso 1 1 calc R . . . .
C28 C 0.3027(4) 0.7626(4) 0.2065(3) 0.0642(12) Uani 1 1 d . U . . .
H28 H 0.243873 0.712146 0.201717 0.077 Uiso 1 1 calc R . . . .
C29 C 0.7014(3) 0.9073(3) 0.23169(19) 0.0405(8) Uani 1 1 d . U . . .
C30 C 0.7697(4) 0.9645(3) 0.2854(2) 0.0609(11) Uani 1 1 d . U . . .
H30 H 0.770417 0.946671 0.325870 0.073 Uiso 1 1 calc R . . . .
C31 C 0.8384(4) 1.0491(4) 0.2807(3) 0.0785(14) Uani 1 1 d . U . . .
H31 H 0.883664 1.087563 0.318295 0.094 Uiso 1 1 calc R . . . .
C32 C 0.8404(4) 1.0765(4) 0.2225(3) 0.0757(14) Uani 1 1 d . U . . .
H32 H 0.886813 1.133213 0.219824 0.091 Uiso 1 1 calc R . . . .
C33 C 0.7739(5) 1.0203(4) 0.1681(3) 0.0807(15) Uani 1 1 d . U . . .
H33 H 0.774351 1.038606 0.127812 0.097 Uiso 1 1 calc R . . . .
C34 C 0.7059(4) 0.9363(4) 0.1723(3) 0.0705(13) Uani 1 1 d . U . . .
H34 H 0.661794 0.897856 0.134239 0.085 Uiso 1 1 calc R . . . .
C35 C 0.8124(3) 0.5822(3) 0.13482(18) 0.0455(8) Uani 1 1 d . U . . .
H35A H 0.741708 0.581655 0.134865 0.055 Uiso 1 1 calc R . . . .
H35B H 0.818957 0.521773 0.142893 0.055 Uiso 1 1 calc R . . . .
C36 C 0.8806(3) 0.6644(3) 0.19036(17) 0.0361(7) Uani 1 1 d . U . . .
C37 C 0.8720(3) 0.7592(3) 0.1765(2) 0.0471(8) Uani 1 1 d . U . . .
H37A H 0.917060 0.811771 0.210735 0.057 Uiso 1 1 calc R . . . .
H37B H 0.802609 0.762461 0.177778 0.057 Uiso 1 1 calc R . . . .
C38 C 0.9007(4) 0.7696(4) 0.1079(2) 0.0567(10) Uani 1 1 d . U . . .
H38 H 0.893700 0.830316 0.099372 0.068 Uiso 1 1 calc R . . . .
C39 C 1.0111(3) 0.7676(4) 0.1083(2) 0.0609(11) Uani 1 1 d . U . . .
H39A H 1.031596 0.775988 0.065997 0.073 Uiso 1 1 calc R . . . .
H39B H 1.055547 0.819747 0.143026 0.073 Uiso 1 1 calc R . . . .
C40 C 1.0211(3) 0.6733(4) 0.12009(19) 0.0511(9) Uani 1 1 d . U . . .
H40 H 1.092156 0.672424 0.119857 0.061 Uiso 1 1 calc R . . . .
C41 C 0.9514(3) 0.5900(4) 0.0653(2) 0.0556(10) Uani 1 1 d . U . . .
H41A H 0.970034 0.596338 0.022255 0.067 Uiso 1 1 calc R . . . .
H41B H 0.958643 0.529485 0.072848 0.067 Uiso 1 1 calc R . . . .
C42 C 0.8416(3) 0.5925(4) 0.06678(19) 0.0531(10) Uani 1 1 d . U . . .
H42 H 0.795961 0.539500 0.032180 0.064 Uiso 1 1 calc R . . . .
C43 C 0.9913(3) 0.6609(3) 0.18791(19) 0.0470(8) Uani 1 1 d . U . . .
H43A H 1.037330 0.711549 0.222956 0.056 Uiso 1 1 calc R . . . .
H43B H 0.997639 0.600050 0.195228 0.056 Uiso 1 1 calc R . . . .
C44 C 0.8298(3) 0.6860(4) 0.0546(2) 0.0589(10) Uani 1 1 d . U . . .
H44A H 0.759559 0.686785 0.055470 0.071 Uiso 1 1 calc R . . . .
H44B H 0.846035 0.692605 0.011121 0.071 Uiso 1 1 calc R . . . .
C45 C 0.9656(4) 0.8629(4) 0.3572(2) 0.0683(12) Uani 1 1 d . U . . .
H45 H 0.895142 0.850287 0.353742 0.082 Uiso 1 1 calc R . . . .
C46 C 1.0269(5) 0.9567(5) 0.3745(3) 0.0906(15) Uani 1 1 d . U . . .
H46 H 0.998838 1.007394 0.384308 0.109 Uiso 1 1 calc R . . . .
C47 C 1.1328(6) 0.9733(5) 0.3770(3) 0.1022(18) Uani 1 1 d . U . . .
H47 H 1.175163 1.035982 0.389322 0.123 Uiso 1 1 calc R . . . .
C48 C 1.1745(5) 0.9012(5) 0.3620(3) 0.0926(17) Uani 1 1 d . U . . .
H48 H 1.244496 0.914187 0.362169 0.111 Uiso 1 1 calc R . . . .
C49 C 1.1130(4) 0.8074(4) 0.3462(2) 0.0686(12) Uani 1 1 d . U . . .
H49 H 1.141993 0.757366 0.336498 0.082 Uiso 1 1 calc R . . . .
C50 C 1.0080(3) 0.7874(3) 0.3448(2) 0.0519(9) Uani 1 1 d . U . . .
C51 C 0.9829(3) 0.5787(3) 0.32504(19) 0.0465(8) Uani 1 1 d . U . . .
C52 C 1.0703(3) 0.5911(4) 0.3707(2) 0.0595(9) Uani 1 1 d . U . . .
H52 H 1.104206 0.650824 0.398231 0.071 Uiso 1 1 calc R . . . .
C53 C 1.1060(4) 0.5103(4) 0.3738(3) 0.0685(11) Uani 1 1 d . U . . .
H53 H 1.164210 0.517444 0.403518 0.082 Uiso 1 1 calc R . . . .
C54 C 1.0571(4) 0.4242(5) 0.3345(3) 0.0727(12) Uani 1 1 d . U . . .
H54 H 1.081036 0.372126 0.338371 0.087 Uiso 1 1 calc R . . . .
C55 C 0.9717(4) 0.4107(4) 0.2884(3) 0.0705(12) Uani 1 1 d . U . . .
H55 H 0.939759 0.350830 0.260396 0.085 Uiso 1 1 calc R . . . .
C56 C 0.9345(4) 0.4884(3) 0.2845(2) 0.0550(9) Uani 1 1 d . U . . .
H56 H 0.876300 0.479792 0.254315 0.066 Uiso 1 1 calc R . . . .
C57 C 0.7058(3) 0.5404(4) 0.4708(2) 0.0557(10) Uani 1 1 d . U . . .
H57 H 0.700437 0.504168 0.427981 0.067 Uiso 1 1 calc R . . . .
C58 C 0.6378(4) 0.5070(4) 0.5111(2) 0.0698(12) Uani 1 1 d . U . . .
H58 H 0.587466 0.448819 0.495432 0.084 Uiso 1 1 calc R . . . .
C59 C 0.6440(4) 0.5595(4) 0.5744(3) 0.0714(12) Uani 1 1 d . U . . .
H59 H 0.598018 0.537093 0.601608 0.086 Uiso 1 1 calc R . . . .
C60 C 0.7175(4) 0.6438(4) 0.5968(2) 0.0636(11) Uani 1 1 d . U . . .
H60 H 0.721431 0.679715 0.639518 0.076 Uiso 1 1 calc R . . . .
C61 C 0.7871(3) 0.6777(4) 0.5570(2) 0.0532(9) Uani 1 1 d . U . . .
H61 H 0.837975 0.735279 0.573699 0.064 Uiso 1 1 calc R . . . .
C62 C 0.7818(3) 0.6266(3) 0.49247(18) 0.0436(8) Uani 1 1 d . U . . .
C63 C 0.9648(3) 0.7028(4) 0.48634(19) 0.0523(9) Uani 1 1 d . U . . .
C64 C 1.0162(4) 0.7985(4) 0.4979(2) 0.0724(12) Uani 1 1 d . U . . .
H64 H 0.984925 0.840422 0.482566 0.087 Uiso 1 1 calc R . . . .
C65 C 1.1178(5) 0.8329(6) 0.5337(3) 0.0977(18) Uani 1 1 d . U . . .
H65 H 1.154985 0.897030 0.541020 0.117 Uiso 1 1 calc R . . . .
C66 C 1.1588(5) 0.7683(6) 0.5568(3) 0.0947(17) Uani 1 1 d . U . . .
H66 H 1.225342 0.790378 0.579581 0.114 Uiso 1 1 calc R . . . .
C67 C 1.1095(4) 0.6764(5) 0.5487(3) 0.0850(14) Uani 1 1 d . U . . .
H67 H 1.140256 0.635561 0.566005 0.102 Uiso 1 1 calc R . . . .
C68 C 1.0113(4) 0.6430(4) 0.5138(2) 0.0650(10) Uani 1 1 d . U . . .
H68 H 0.975139 0.578969 0.508434 0.078 Uiso 1 1 calc R . . . .
C69 C 0.5320(4) 0.9076(3) 0.4407(2) 0.0552(9) Uani 1 1 d . U . . .
H69 H 0.511039 0.966269 0.443788 0.066 Uiso 1 1 calc R . . . .
C70 C 0.4436(4) 0.8282(4) 0.4485(2) 0.0635(10) Uani 1 1 d . U . . .
H70A H 0.386099 0.818721 0.414195 0.076 Uiso 1 1 calc R . . . .
H70B H 0.422972 0.845497 0.491348 0.076 Uiso 1 1 calc R . . . .
C71 C 0.6215(4) 0.9251(4) 0.4958(2) 0.0641(11) Uani 1 1 d . U . . .
H71A H 0.601725 0.943065 0.538880 0.077 Uiso 1 1 calc R . . . .
H71B H 0.678500 0.976603 0.491112 0.077 Uiso 1 1 calc R . . . .
C72 C 0.4739(4) 0.7352(4) 0.4431(2) 0.0585(10) Uani 1 1 d . U . . .
H72 H 0.416045 0.683457 0.447878 0.070 Uiso 1 1 calc R . . . .
C73 C 0.5638(4) 0.7513(4) 0.4975(2) 0.0604(10) Uani 1 1 d . U . . .
H73A H 0.543680 0.766934 0.540797 0.073 Uiso 1 1 calc R . . . .
H73B H 0.584619 0.693265 0.494244 0.073 Uiso 1 1 calc R . . . .
C74 C 0.6522(4) 0.8326(3) 0.4902(2) 0.0573(10) Uani 1 1 d . U . . .
H74 H 0.709765 0.842604 0.525284 0.069 Uiso 1 1 calc R . . . .
C75 C 0.6848(3) 0.8076(3) 0.42269(19) 0.0489(8) Uani 1 1 d . U . . .
H75A H 0.708259 0.750983 0.419808 0.059 Uiso 1 1 calc R . . . .
H75B H 0.741518 0.859875 0.418561 0.059 Uiso 1 1 calc R . . . .
C76 C 0.5082(3) 0.7084(3) 0.3753(2) 0.0483(8) Uani 1 1 d . U . . .
H76A H 0.528810 0.650312 0.372679 0.058 Uiso 1 1 calc R . . . .
H76B H 0.451096 0.695625 0.340065 0.058 Uiso 1 1 calc R . . . .
C77 C 0.5975(3) 0.7889(3) 0.36528(17) 0.0385(7) Uani 1 1 d . U . . .
C78 C 0.5623(4) 0.8801(3) 0.3723(2) 0.0493(8) Uani 1 1 d . U . . .
H78A H 0.617043 0.932457 0.366111 0.059 Uiso 1 1 calc R . . . .
H78B H 0.504351 0.869371 0.338048 0.059 Uiso 1 1 calc R . . . .
C79 C 0.8292(3) 0.6514(3) 0.38381(16) 0.0354(7) Uani 1 1 d . 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 2.7349(6) . ?
Pd1 P1 2.2871(9) . ?
Pd1 P2 2.2819(9) . ?
Sc1 P1 2.9710(10) . ?
Sc1 P2 2.9924(10) . ?
Sc1 O1 2.026(2) . ?
Sc1 N1 2.164(3) . ?
Sc1 N2 2.193(3) . ?
Sc1 N3 2.247(3) . ?
P1 N2 1.649(3) . ?
P1 C24 1.848(4) . ?
P1 C29 1.847(4) . ?
P2 N1 1.668(3) . ?
P2 C2 1.843(3) . ?
P2 C10 1.858(3) . ?
P3 N3 1.608(3) . ?
P3 C50 1.809(5) . ?
P3 C51 1.816(4) . ?
P3 C79 1.854(4) . ?
O1 C79 1.319(4) . ?
N1 C17 1.494(4) . ?
N2 C77 1.497(4) . ?
N3 C36 1.510(4) . ?
C0AA H0AA 0.9300 . ?
C0AA C2 1.395(5) . ?
C0AA C6 1.390(5) . ?
C1 C62 1.489(5) . ?
C1 C63 1.500(5) . ?
C1 C79 1.357(5) . ?
C2 C3 1.386(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.358(6) . ?
C7 C12 1.387(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(5) . ?
C10 C11 1.388(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.473(8) . ?
C13 C19 1.498(7) . ?
C14 H14 0.9800 . ?
C14 C15 1.547(6) . ?
C14 C21 1.522(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C17 1.522(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.548(6) . ?
C16 C19 1.544(6) . ?
C17 C18 1.500(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C22 1.563(6) . ?
C19 H19 0.9800 . ?
C19 C20 1.517(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C22 1.497(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.535(7) . ?
C22 H22 0.9800 . ?
C23 H23 0.9300 . ?
C23 C24 1.393(5) . ?
C23 C28 1.389(6) . ?
C24 C25 1.387(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.361(6) . ?
C29 C34 1.387(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.350(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.355(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(7) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.528(5) . ?
C35 C42 1.533(5) . ?
C36 C37 1.524(6) . ?
C36 C43 1.543(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.542(5) . ?
C38 H38 0.9800 . ?
C38 C39 1.525(6) . ?
C38 C44 1.527(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.508(7) . ?
C40 H40 0.9800 . ?
C40 C41 1.536(6) . ?
C40 C43 1.538(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.523(6) . ?
C42 H42 0.9800 . ?
C42 C44 1.507(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45 0.9300 . ?
C45 C46 1.383(7) . ?
C45 C50 1.388(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.405(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.343(10) . ?
C48 H48 0.9300 . ?
C48 C49 1.384(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.391(6) . ?
C51 C52 1.401(6) . ?
C51 C56 1.389(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.420(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.337(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.383(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.393(6) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.379(6) . ?
C57 C62 1.384(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.374(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.350(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.387(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.391(5) . ?
C63 C64 1.372(7) . ?
C63 C68 1.394(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.426(8) . ?
C65 H65 0.9300 . ?
C65 C66 1.370(10) . ?
C66 H66 0.9300 . ?
C66 C67 1.325(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.382(7) . ?
C68 H68 0.9300 . ?
C69 H69 0.9800 . ?
C69 C70 1.503(7) . ?
C69 C71 1.524(6) . ?
C69 C78 1.530(5) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C72 1.531(7) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C74 1.526(6) . ?
C72 H72 0.9800 . ?
C72 C73 1.524(7) . ?
C72 C76 1.541(5) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.517(7) . ?
C74 H74 0.9800 . ?
C74 C75 1.523(6) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C77 1.532(5) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.538(6) . ?
C77 C78 1.541(5) . ?
C78 H78A 0.9700 . ?
C78 H78B 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 Pd1 Sc1 71.91(3) . . ?
P2 Pd1 Sc1 72.60(2) . . ?
P2 Pd1 P1 129.90(3) . . ?
Pd1 Sc1 P1 47.036(19) . . ?
Pd1 Sc1 P2 46.691(19) . . ?
P1 Sc1 P2 87.91(3) . . ?
O1 Sc1 Pd1 172.14(7) . . ?
O1 Sc1 P1 126.12(7) . . ?
O1 Sc1 P2 135.91(7) . . ?
O1 Sc1 N1 103.90(10) . . ?
O1 Sc1 N2 94.65(10) . . ?
O1 Sc1 N3 77.51(9) . . ?
N1 Sc1 Pd1 79.57(7) . . ?
N1 Sc1 P1 119.16(7) . . ?
N1 Sc1 P2 33.06(7) . . ?
N1 Sc1 N2 129.11(11) . . ?
N1 Sc1 N3 113.96(10) . . ?
N2 Sc1 Pd1 77.84(7) . . ?
N2 Sc1 P1 33.09(7) . . ?
N2 Sc1 P2 108.26(8) . . ?
N2 Sc1 N3 116.20(11) . . ?
N3 Sc1 Pd1 107.74(7) . . ?
N3 Sc1 P1 109.14(8) . . ?
N3 Sc1 P2 120.87(7) . . ?
Pd1 P1 Sc1 61.05(2) . . ?
N2 P1 Pd1 103.89(10) . . ?
N2 P1 Sc1 46.56(9) . . ?
N2 P1 C24 112.05(16) . . ?
N2 P1 C29 112.63(16) . . ?
C24 P1 Pd1 102.60(12) . . ?
C24 P1 Sc1 135.80(12) . . ?
C29 P1 Pd1 124.01(12) . . ?
C29 P1 Sc1 122.29(13) . . ?
C29 P1 C24 101.18(17) . . ?
Pd1 P2 Sc1 60.71(2) . . ?
N1 P2 Pd1 105.45(10) . . ?
N1 P2 Sc1 45.03(9) . . ?
N1 P2 C2 108.67(15) . . ?
N1 P2 C10 114.47(14) . . ?
C2 P2 Pd1 106.88(11) . . ?
C2 P2 Sc1 115.48(11) . . ?
C2 P2 C10 102.68(16) . . ?
C10 P2 Pd1 118.18(11) . . ?
C10 P2 Sc1 140.59(11) . . ?
N3 P3 C50 112.95(18) . . ?
N3 P3 C51 114.47(17) . . ?
N3 P3 C79 103.15(15) . . ?
C50 P3 C51 110.0(2) . . ?
C50 P3 C79 112.04(19) . . ?
C51 P3 C79 103.65(17) . . ?
C79 O1 Sc1 129.7(2) . . ?
P2 N1 Sc1 101.91(13) . . ?
C17 N1 Sc1 133.1(2) . . ?
C17 N1 P2 125.0(2) . . ?
P1 N2 Sc1 100.35(13) . . ?
C77 N2 Sc1 130.4(2) . . ?
C77 N2 P1 128.0(2) . . ?
P3 N3 Sc1 116.48(14) . . ?
C36 N3 Sc1 121.48(19) . . ?
C36 N3 P3 121.5(2) . . ?
C2 C0AA H0AA 119.6 . . ?
C6 C0AA H0AA 119.6 . . ?
C6 C0AA C2 120.9(4) . . ?
C62 C1 C63 113.7(3) . . ?
C79 C1 C62 121.3(3) . . ?
C79 C1 C63 125.0(4) . . ?
C0AA C2 P2 121.9(3) . . ?
C3 C2 P2 119.0(3) . . ?
C3 C2 C0AA 118.3(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C0AA C6 H6 120.1 . . ?
C5 C6 C0AA 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C12 120.4(4) . . ?
C12 C7 H7 119.8 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 P2 116.2(3) . . ?
C9 C10 C11 117.9(3) . . ?
C11 C10 P2 125.9(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C14 C13 C19 111.1(4) . . ?
C19 C13 H13A 109.4 . . ?
C19 C13 H13B 109.4 . . ?
C13 C14 H14 109.2 . . ?
C13 C14 C15 109.8(4) . . ?
C13 C14 C21 111.2(5) . . ?
C15 C14 H14 109.2 . . ?
C21 C14 H14 109.2 . . ?
C21 C14 C15 108.1(4) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C15 C14 111.3(4) . . ?
C17 C15 H15A 109.4 . . ?
C17 C15 H15B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C19 C16 H16A 109.3 . . ?
C19 C16 H16B 109.3 . . ?
C19 C16 C17 111.4(4) . . ?
N1 C17 C15 115.0(3) . . ?
N1 C17 C16 109.2(3) . . ?
N1 C17 C18 110.1(3) . . ?
C15 C17 C16 106.9(4) . . ?
C18 C17 C15 108.4(4) . . ?
C18 C17 C16 106.9(3) . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C17 C18 C22 113.0(4) . . ?
H18A C18 H18B 107.8 . . ?
C22 C18 H18A 109.0 . . ?
C22 C18 H18B 109.0 . . ?
C13 C19 C16 108.1(4) . . ?
C13 C19 H19 110.2 . . ?
C13 C19 C20 109.6(5) . . ?
C16 C19 H19 110.2 . . ?
C20 C19 C16 108.6(4) . . ?
C20 C19 H19 110.2 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C20 C19 111.5(4) . . ?
C22 C20 H20A 109.3 . . ?
C22 C20 H20B 109.3 . . ?
C14 C21 H21A 109.9 . . ?
C14 C21 H21B 109.9 . . ?
C14 C21 C22 109.0(4) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C18 C22 H22 110.5 . . ?
C20 C22 C18 107.3(4) . . ?
C20 C22 C21 109.5(4) . . ?
C20 C22 H22 110.5 . . ?
C21 C22 C18 108.4(4) . . ?
C21 C22 H22 110.5 . . ?
C24 C23 H23 119.6 . . ?
C28 C23 H23 119.6 . . ?
C28 C23 C24 120.9(4) . . ?
C23 C24 P1 116.8(3) . . ?
C25 C24 P1 125.4(3) . . ?
C25 C24 C23 117.7(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.8(5) . . ?
C27 C28 H28 120.1 . . ?
C30 C29 P1 125.4(3) . . ?
C30 C29 C34 116.8(4) . . ?
C34 C29 P1 117.6(3) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.1(5) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.1(5) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.7(5) . . ?
C33 C34 H34 119.2 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C36 C35 C42 111.2(3) . . ?
C42 C35 H35A 109.4 . . ?
C42 C35 H35B 109.4 . . ?
N3 C36 C35 106.9(3) . . ?
N3 C36 C37 109.4(3) . . ?
N3 C36 C43 115.8(3) . . ?
C35 C36 C43 106.8(3) . . ?
C37 C36 C35 109.1(3) . . ?
C37 C36 C43 108.5(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 C38 110.8(3) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C37 C38 H38 109.9 . . ?
C39 C38 C37 108.2(4) . . ?
C39 C38 H38 109.9 . . ?
C39 C38 C44 110.1(4) . . ?
C44 C38 C37 108.9(4) . . ?
C44 C38 H38 109.9 . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 C38 109.7(4) . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C39 C40 H40 109.2 . . ?
C39 C40 C41 110.3(4) . . ?
C39 C40 C43 109.9(4) . . ?
C41 C40 H40 109.2 . . ?
C41 C40 C43 109.2(4) . . ?
C43 C40 H40 109.2 . . ?
C40 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 C40 108.2(4) . . ?
C42 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
C35 C42 H42 109.3 . . ?
C41 C42 C35 109.9(3) . . ?
C41 C42 H42 109.3 . . ?
C44 C42 C35 108.7(4) . . ?
C44 C42 C41 110.3(4) . . ?
C44 C42 H42 109.3 . . ?
C36 C43 H43A 109.6 . . ?
C36 C43 H43B 109.6 . . ?
C40 C43 C36 110.3(3) . . ?
C40 C43 H43A 109.6 . . ?
C40 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C38 C44 H44A 109.6 . . ?
C38 C44 H44B 109.6 . . ?
C42 C44 C38 110.1(4) . . ?
C42 C44 H44A 109.6 . . ?
C42 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 H45 119.6 . . ?
C46 C45 C50 120.8(5) . . ?
C50 C45 H45 119.6 . . ?
C45 C46 H46 121.0 . . ?
C45 C46 C47 118.1(7) . . ?
C47 C46 H46 121.0 . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.8(6) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(6) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(6) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 P3 115.1(3) . . ?
C45 C50 C49 119.0(5) . . ?
C49 C50 P3 125.8(4) . . ?
C52 C51 P3 124.1(4) . . ?
C56 C51 P3 116.3(3) . . ?
C56 C51 C52 119.1(4) . . ?
C51 C52 H52 120.8 . . ?
C51 C52 C53 118.4(5) . . ?
C53 C52 H52 120.8 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.0(5) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.5(5) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 118.8(6) . . ?
C56 C55 H55 120.6 . . ?
C51 C56 C55 121.2(5) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C58 C57 H57 119.3 . . ?
C58 C57 C62 121.5(4) . . ?
C62 C57 H57 119.3 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.3(5) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.3 . . ?
C60 C59 C58 119.4(5) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.9(5) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.9(5) . . ?
C62 C61 H61 119.6 . . ?
C57 C62 C1 121.4(4) . . ?
C57 C62 C61 117.0(4) . . ?
C61 C62 C1 121.5(4) . . ?
C64 C63 C1 123.0(4) . . ?
C64 C63 C68 118.8(4) . . ?
C68 C63 C1 118.0(4) . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.4(6) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 121.2 . . ?
C66 C65 C64 117.7(7) . . ?
C66 C65 H65 121.2 . . ?
C65 C66 H66 117.9 . . ?
C67 C66 C65 124.2(6) . . ?
C67 C66 H66 117.9 . . ?
C66 C67 H67 121.0 . . ?
C66 C67 C68 118.1(6) . . ?
C68 C67 H67 121.0 . . ?
C63 C68 H68 119.2 . . ?
C67 C68 C63 121.7(6) . . ?
C67 C68 H68 119.2 . . ?
C70 C69 H69 109.1 . . ?
C70 C69 C71 109.9(4) . . ?
C70 C69 C78 109.0(4) . . ?
C71 C69 H69 109.1 . . ?
C71 C69 C78 110.7(4) . . ?
C78 C69 H69 109.1 . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
C69 C70 C72 110.2(4) . . ?
H70A C70 H70B 108.1 . . ?
C72 C70 H70A 109.6 . . ?
C72 C70 H70B 109.6 . . ?
C69 C71 H71A 110.1 . . ?
C69 C71 H71B 110.1 . . ?
C69 C71 C74 108.1(4) . . ?
H71A C71 H71B 108.4 . . ?
C74 C71 H71A 110.1 . . ?
C74 C71 H71B 110.1 . . ?
C70 C72 H72 110.0 . . ?
C70 C72 C76 109.7(4) . . ?
C73 C72 C70 108.8(4) . . ?
C73 C72 H72 110.0 . . ?
C73 C72 C76 108.2(4) . . ?
C76 C72 H72 110.0 . . ?
C72 C73 H73A 109.8 . . ?
C72 C73 H73B 109.8 . . ?
H73A C73 H73B 108.2 . . ?
C74 C73 C72 109.5(4) . . ?
C74 C73 H73A 109.8 . . ?
C74 C73 H73B 109.8 . . ?
C71 C74 H74 109.2 . . ?
C73 C74 C71 110.7(4) . . ?
C73 C74 H74 109.2 . . ?
C73 C74 C75 109.8(4) . . ?
C75 C74 C71 108.7(4) . . ?
C75 C74 H74 109.2 . . ?
C74 C75 H75A 109.2 . . ?
C74 C75 H75B 109.2 . . ?
C74 C75 C77 112.0(3) . . ?
H75A C75 H75B 107.9 . . ?
C77 C75 H75A 109.2 . . ?
C77 C75 H75B 109.2 . . ?
C72 C76 H76A 109.3 . . ?
C72 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
C77 C76 C72 111.6(4) . . ?
C77 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
N2 C77 C75 111.5(3) . . ?
N2 C77 C76 107.6(3) . . ?
N2 C77 C78 115.4(3) . . ?
C75 C77 C76 107.4(3) . . ?
C75 C77 C78 107.3(3) . . ?
C76 C77 C78 107.3(3) . . ?
C69 C78 C77 111.1(3) . . ?
C69 C78 H78A 109.4 . . ?
C69 C78 H78B 109.4 . . ?
C77 C78 H78A 109.4 . . ?
C77 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
O1 C79 P3 109.2(2) . . ?
O1 C79 C1 124.7(3) . . ?
C1 C79 P3 125.7(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 -0.228 0.000 0.000 964.0 136.9 ?
2 0.104 0.031 0.517 8.9 0.0 ?
3 0.278 0.681 0.342 9.1 0.0 ?
4 0.722 0.319 0.658 9.1 0.0 ?
5 0.896 0.969 0.483 8.9 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
