# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_mo_220608b_a
_audit_block_doi                 10.5517/ccdc.csd.cc2l67fh
_database_code_depnum_ccdc_archive 'CCDC 2389276'
loop_
_audit_author_name
_audit_author_address
'Jiang Wen'
;Fudan University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-04-28
_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         'C39 H50 Lu N2 P, C7 H8'
_chemical_formula_sum            'C46 H58 Lu N2 P'
_chemical_formula_weight         844.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   10.5399(4)
_cell_length_b                   11.7073(5)
_cell_length_c                   19.0482(8)
_cell_angle_alpha                73.3810(10)
_cell_angle_beta                 77.655(2)
_cell_angle_gamma                69.6290(10)
_cell_volume                     2094.24(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.139
_cell_measurement_theta_min      2.281
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1333 before and 0.0646 after correction. The Ratio of minimum to maximum transmission is 0.8537. 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    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44234
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      192.9
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                6822
_reflns_number_total             7409
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.452
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7409
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.199
_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)+8.6121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-H1B
 0.98 with sigma of 0.02
 H1C-H1A
 1.6 with sigma of 0.02
 H1A-H1B
 1.6 with sigma of 0.02
 H1C-H1B
 1.6 with sigma of 0.02
 C1-H1A
 0.98 with sigma of 0.02
 C1-H1C
 0.98 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.5697(7) 0.3636(6) 0.9664(3) 0.0415(15) Uani 1 1 d D . . . .
C2 C 0.7807(6) 0.5849(6) 0.9096(3) 0.0439(15) Uani 1 1 d . . . . .
H2A H 0.799130 0.647610 0.865489 0.066 Uiso 1 1 calc GR . . . .
H2B H 0.843928 0.502057 0.905688 0.066 Uiso 1 1 calc GR . . . .
H2C H 0.793076 0.605741 0.953504 0.066 Uiso 1 1 calc GR . . . .
C3 C 0.4449(5) 0.7189(4) 0.7937(3) 0.0224(10) Uani 1 1 d . . . . .
C4 C 0.3603(5) 0.8939(5) 0.8556(3) 0.0275(11) Uani 1 1 d . . . . .
C5 C 0.2170(5) 0.9298(5) 0.8702(3) 0.0330(13) Uani 1 1 d . . . . .
C6 C 0.1465(6) 1.0516(5) 0.8766(3) 0.0425(15) Uani 1 1 d . . . . .
H6 H 0.049611 1.077271 0.884385 0.051 Uiso 1 1 calc R . . . .
C7 C 0.2130(7) 1.1362(6) 0.8720(4) 0.0487(16) Uani 1 1 d . . . . .
H7 H 0.162626 1.219154 0.876580 0.058 Uiso 1 1 calc R . . . .
C8 C 0.3545(6) 1.0992(5) 0.8607(3) 0.0448(15) Uani 1 1 d . . . . .
H8 H 0.400561 1.157227 0.858316 0.054 Uiso 1 1 calc R . . . .
C9 C 0.4306(5) 0.9785(5) 0.8526(3) 0.0316(12) Uani 1 1 d . . . . .
C10 C 0.5856(6) 0.9403(5) 0.8453(3) 0.0379(13) Uani 1 1 d . . . . .
H10 H 0.622905 0.857374 0.831671 0.045 Uiso 1 1 calc R . . . .
C11 C 0.6440(7) 1.0332(6) 0.7852(4) 0.0529(17) Uani 1 1 d . . . . .
H11A H 0.608423 1.047314 0.738945 0.079 Uiso 1 1 calc GR . . . .
H11B H 0.743735 0.999338 0.778035 0.079 Uiso 1 1 calc GR . . . .
H11C H 0.617406 1.112709 0.800123 0.079 Uiso 1 1 calc GR . . . .
C12 C 0.6313(7) 0.9244(7) 0.9198(4) 0.0549(18) Uani 1 1 d . . . . .
H12A H 0.603001 1.006103 0.932204 0.082 Uiso 1 1 calc GR . . . .
H12B H 0.730792 0.888947 0.916505 0.082 Uiso 1 1 calc GR . . . .
H12C H 0.589105 0.867877 0.958334 0.082 Uiso 1 1 calc GR . . . .
C13 C 0.1349(6) 0.8384(6) 0.8828(4) 0.0447(15) Uani 1 1 d . . . . .
H13 H 0.201332 0.756089 0.875841 0.054 Uiso 1 1 calc R . . . .
C14 C 0.0341(7) 0.8809(7) 0.8262(4) 0.0592(19) Uani 1 1 d . . . . .
H14A H -0.003963 0.813584 0.830291 0.089 Uiso 1 1 calc GR . . . .
H14B H 0.081731 0.900876 0.776348 0.089 Uiso 1 1 calc GR . . . .
H14C H -0.039852 0.955476 0.835916 0.089 Uiso 1 1 calc GR . . . .
C15 C 0.0629(7) 0.8169(7) 0.9578(4) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.126586 0.795532 0.993643 0.097 Uiso 1 1 calc GR . . . .
H15B H 0.025407 0.747823 0.965669 0.097 Uiso 1 1 calc GR . . . .
H15C H -0.011606 0.893029 0.964369 0.097 Uiso 1 1 calc GR . . . .
C16 C 0.5123(5) 0.5157(4) 0.7620(2) 0.0204(10) Uani 1 1 d . . . . .
C17 C 0.3946(6) 0.4885(5) 0.7560(3) 0.0317(12) Uani 1 1 d . . . . .
C18 C 0.4070(7) 0.4059(5) 0.7133(3) 0.0427(15) Uani 1 1 d . . . . .
H18 H 0.327873 0.389897 0.707579 0.051 Uiso 1 1 calc R . . . .
C19 C 0.5331(7) 0.3463(5) 0.6790(3) 0.0470(16) Uani 1 1 d . . . . .
H19 H 0.539615 0.292218 0.648602 0.056 Uiso 1 1 calc R . . . .
C20 C 0.6491(6) 0.3660(5) 0.6891(3) 0.0428(15) Uani 1 1 d . . . . .
H20 H 0.735491 0.322910 0.666754 0.051 Uiso 1 1 calc R . . . .
C21 C 0.6418(6) 0.4477(5) 0.7313(3) 0.0316(12) Uani 1 1 d . . . . .
C22 C 0.7734(6) 0.4585(5) 0.7441(3) 0.0383(14) Uani 1 1 d . . . . .
H22 H 0.749226 0.523579 0.773293 0.046 Uiso 1 1 calc R . . . .
C23 C 0.8596(6) 0.4993(6) 0.6730(3) 0.0454(15) Uani 1 1 d . . . . .
H23A H 0.888852 0.435063 0.644394 0.068 Uiso 1 1 calc GR . . . .
H23B H 0.939948 0.510864 0.684580 0.068 Uiso 1 1 calc GR . . . .
H23C H 0.805664 0.578512 0.644126 0.068 Uiso 1 1 calc GR . . . .
C24 C 0.8579(6) 0.3337(6) 0.7902(4) 0.0538(18) Uani 1 1 d . . . . .
H24A H 0.879387 0.267095 0.763987 0.081 Uiso 1 1 calc GR . . . .
H24B H 0.805068 0.312143 0.838306 0.081 Uiso 1 1 calc GR . . . .
H24C H 0.942874 0.342731 0.797581 0.081 Uiso 1 1 calc GR . . . .
C25 C 0.2551(6) 0.5485(5) 0.7959(3) 0.0371(13) Uani 1 1 d . . . . .
H25 H 0.244223 0.639498 0.787830 0.044 Uiso 1 1 calc R . . . .
C26 C 0.2464(6) 0.4929(6) 0.8794(3) 0.0470(16) Uani 1 1 d . . . . .
H26A H 0.261055 0.402674 0.889054 0.070 Uiso 1 1 calc GR . . . .
H26B H 0.155963 0.533107 0.903177 0.070 Uiso 1 1 calc GR . . . .
H26C H 0.316452 0.507307 0.899226 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.1316(7) 0.5392(7) 0.7698(4) 0.063(2) Uani 1 1 d . . . . .
H27A H 0.132075 0.451766 0.783552 0.094 Uiso 1 1 calc GR . . . .
H27B H 0.136661 0.569347 0.715953 0.094 Uiso 1 1 calc GR . . . .
H27C H 0.047344 0.590597 0.793079 0.094 Uiso 1 1 calc GR . . . .
C28 C 0.5385(6) 0.8755(5) 0.6655(3) 0.0316(12) Uani 1 1 d . . . . .
C29 C 0.5248(7) 0.9778(6) 0.6049(3) 0.0469(16) Uani 1 1 d . . . . .
H29 H 0.437411 1.024777 0.589935 0.056 Uiso 1 1 calc R . . . .
C30 C 0.6397(9) 1.0106(7) 0.5666(4) 0.066(2) Uani 1 1 d . . . . .
H30 H 0.630170 1.079849 0.525086 0.079 Uiso 1 1 calc R . . . .
C31 C 0.7697(8) 0.9430(7) 0.5881(4) 0.0581(19) Uani 1 1 d . . . . .
H31 H 0.848146 0.964502 0.560913 0.070 Uiso 1 1 calc R . . . .
C32 C 0.7810(7) 0.8467(7) 0.6484(4) 0.0566(18) Uani 1 1 d . . . . .
H32 H 0.867859 0.802551 0.664801 0.068 Uiso 1 1 calc R . . . .
C33 C 0.6677(6) 0.8114(5) 0.6868(3) 0.0395(14) Uani 1 1 d . . . . .
H33 H 0.678619 0.742228 0.728334 0.047 Uiso 1 1 calc R . . . .
C34 C 0.3675(5) 0.7550(5) 0.6414(3) 0.0289(12) Uani 1 1 d . . . . .
C35 C 0.4749(5) 0.6929(5) 0.5958(3) 0.0311(12) Uani 1 1 d . . . . .
H35 H 0.565960 0.683186 0.600907 0.037 Uiso 1 1 calc R . . . .
C36 C 0.4513(7) 0.6451(5) 0.5431(3) 0.0420(15) Uani 1 1 d . . . . .
H36 H 0.525714 0.601564 0.512958 0.050 Uiso 1 1 calc R . . . .
C37 C 0.3188(7) 0.6609(6) 0.5345(3) 0.0452(15) Uani 1 1 d . . . . .
H37 H 0.302244 0.628567 0.498150 0.054 Uiso 1 1 calc R . . . .
C38 C 0.2124(7) 0.7226(6) 0.5779(3) 0.0494(16) Uani 1 1 d . . . . .
H38 H 0.121682 0.732797 0.571781 0.059 Uiso 1 1 calc R . . . .
C39 C 0.2350(6) 0.7709(6) 0.6310(3) 0.0394(14) Uani 1 1 d . . . . .
H39 H 0.159636 0.815126 0.660474 0.047 Uiso 1 1 calc R . . . .
Lu1 Lu 0.56030(2) 0.58310(2) 0.91954(2) 0.02524(7) Uani 1 1 d . . . . .
N1 N 0.4365(4) 0.7678(4) 0.8514(2) 0.0249(9) Uani 1 1 d . . . . .
N2 N 0.5030(4) 0.5948(4) 0.8077(2) 0.0238(9) Uani 1 1 d . . . . .
P1 P 0.38142(14) 0.83593(12) 0.70785(7) 0.0275(3) Uani 1 1 d . . . . .
C40 C -0.0171(9) 0.1155(8) 0.5990(5) 0.087(3) Uani 1 1 d . . . . .
H40A H -0.097974 0.168307 0.574813 0.130 Uiso 1 1 calc GR . . . .
H40B H -0.045392 0.079018 0.650634 0.130 Uiso 1 1 calc GR . . . .
H40C H 0.034291 0.048243 0.573449 0.130 Uiso 1 1 calc GR . . . .
C41 C 0.0702(7) 0.1922(6) 0.5964(4) 0.0588(19) Uani 1 1 d . . . . .
C42 C 0.0809(9) 0.2884(7) 0.5366(4) 0.067(2) Uani 1 1 d . . . . .
H42 H 0.033408 0.305461 0.495764 0.080 Uiso 1 1 calc R . . . .
C43 C 0.1636(9) 0.3628(8) 0.5358(4) 0.070(2) Uani 1 1 d . . . . .
H43 H 0.171120 0.429929 0.494663 0.084 Uiso 1 1 calc R . . . .
C44 C 0.2311(8) 0.3374(8) 0.5939(4) 0.067(2) Uani 1 1 d . . . . .
H44 H 0.287529 0.385618 0.593517 0.081 Uiso 1 1 calc R . . . .
C45 C 0.2174(8) 0.2396(7) 0.6547(4) 0.0603(19) Uani 1 1 d . . . . .
H45 H 0.264336 0.222508 0.695715 0.072 Uiso 1 1 calc R . . . .
C46 C 0.1396(7) 0.1697(7) 0.6561(4) 0.0549(18) Uani 1 1 d . . . . .
H46 H 0.131569 0.104063 0.698076 0.066 Uiso 1 1 calc R . . . .
H1A H 0.598(8) 0.277(3) 0.996(3) 0.11(3) Uiso 1 1 d D . . . .
H1B H 0.640(8) 0.403(8) 0.962(4) 0.30(9) Uiso 1 1 d D . . . .
H1C H 0.561(7) 0.359(5) 0.9171(18) 0.07(2) Uiso 1 1 d D . . . .


_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
C1 Lu1 2.428(6) 2_667 ?
C1 Lu1 2.441(6) . ?
C1 H1A 0.981(19) . ?
C1 H1B 0.97(2) . ?
C1 H1C 0.983(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 Lu1 2.297(6) . ?
C3 Lu1 2.734(5) . ?
C3 N1 1.351(6) . ?
C3 N2 1.337(6) . ?
C3 P1 1.883(5) . ?
C4 C5 1.407(7) . ?
C4 C9 1.411(7) . ?
C4 N1 1.431(6) . ?
C5 C6 1.387(7) . ?
C5 C13 1.537(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(7) . ?
C9 C10 1.522(8) . ?
C10 H10 1.0000 . ?
C10 C11 1.524(8) . ?
C10 C12 1.537(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.534(8) . ?
C13 C15 1.464(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.417(7) . ?
C16 C21 1.417(7) . ?
C16 N2 1.410(6) . ?
C17 C18 1.389(8) . ?
C17 C25 1.530(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(8) . ?
C21 C22 1.512(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.514(8) . ?
C22 C24 1.548(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.532(8) . ?
C25 C27 1.537(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.395(7) . ?
C28 C33 1.390(8) . ?
C28 P1 1.832(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.404(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.352(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(7) . ?
C34 C39 1.393(7) . ?
C34 P1 1.840(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.358(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(8) . ?
C39 H39 0.9500 . ?
Lu1 Lu1 3.3824(5) 2_667 ?
Lu1 N1 2.284(4) . ?
Lu1 N2 2.290(4) . ?
Lu1 H1B 1.98(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.478(10) . ?
C41 C42 1.370(10) . ?
C41 C46 1.396(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.427(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.348(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.337(10) . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Lu1 C1 Lu1 88.0(2) 2_667 . ?
Lu1 C1 H1A 158(4) . . ?
Lu1 C1 H1A 86(4) 2_667 . ?
Lu1 C1 H1B 98(6) 2_667 . ?
Lu1 C1 H1B 51(6) . . ?
Lu1 C1 H1C 143(4) 2_667 . ?
Lu1 C1 H1C 90(4) . . ?
H1A C1 H1B 109(3) . . ?
H1A C1 H1C 107(3) . . ?
H1B C1 H1C 109(3) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Lu1 C2 H2A 109.5 . . ?
Lu1 C2 H2B 109.5 . . ?
Lu1 C2 H2C 109.5 . . ?
N1 C3 Lu1 56.4(2) . . ?
N1 C3 P1 115.4(3) . . ?
N2 C3 Lu1 56.7(2) . . ?
N2 C3 N1 112.8(4) . . ?
N2 C3 P1 131.7(4) . . ?
P1 C3 Lu1 168.6(3) . . ?
C5 C4 C9 120.1(5) . . ?
C5 C4 N1 120.3(5) . . ?
C9 C4 N1 119.3(4) . . ?
C4 C5 C13 122.9(5) . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 C13 118.2(5) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(6) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(5) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(6) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C10 122.4(5) . . ?
C8 C9 C4 118.4(5) . . ?
C8 C9 C10 119.1(5) . . ?
C9 C10 H10 107.9 . . ?
C9 C10 C11 112.5(5) . . ?
C9 C10 C12 110.0(5) . . ?
C11 C10 H10 107.9 . . ?
C11 C10 C12 110.4(5) . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13 107.3 . . ?
C14 C13 C5 112.0(5) . . ?
C14 C13 H13 107.3 . . ?
C15 C13 C5 112.7(5) . . ?
C15 C13 H13 107.3 . . ?
C15 C13 C14 110.0(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.2(5) . . ?
N2 C16 C17 120.1(4) . . ?
N2 C16 C21 120.0(4) . . ?
C16 C17 C25 120.9(5) . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 C25 119.9(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(6) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(6) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C22 122.4(5) . . ?
C20 C21 C16 119.2(5) . . ?
C20 C21 C22 118.4(5) . . ?
C21 C22 H22 107.7 . . ?
C21 C22 C23 112.9(5) . . ?
C21 C22 C24 110.9(5) . . ?
C23 C22 H22 107.7 . . ?
C23 C22 C24 109.8(5) . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 107.4 . . ?
C17 C25 C26 111.5(5) . . ?
C17 C25 C27 115.6(5) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C27 107.1(5) . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P1 115.5(5) . . ?
C33 C28 C29 118.3(5) . . ?
C33 C28 P1 126.1(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(6) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.1(6) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.7(6) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(7) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 119.4 . . ?
C32 C33 C28 121.1(6) . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C39 118.1(5) . . ?
C35 C34 P1 126.1(4) . . ?
C39 C34 P1 115.4(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.7(6) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(6) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.3(6) . . ?
C38 C39 H39 119.8 . . ?
C1 Lu1 C1 92.0(2) 2_667 . ?
C1 Lu1 C3 119.80(18) . . ?
C1 Lu1 C3 115.65(17) 2_667 . ?
C1 Lu1 Lu1 45.85(13) . 2_667 ?
C1 Lu1 Lu1 46.17(15) 2_667 2_667 ?
C1 Lu1 H1B 96(3) 2_667 . ?
C1 Lu1 H1B 22.5(11) . . ?
C2 Lu1 C1 105.4(2) . . ?
C2 Lu1 C1 110.7(2) . 2_667 ?
C2 Lu1 C3 111.54(18) . . ?
C2 Lu1 Lu1 116.43(15) . 2_667 ?
C2 Lu1 H1B 83.3(13) . . ?
C3 Lu1 Lu1 132.03(10) . 2_667 ?
C3 Lu1 H1B 135(2) . . ?
Lu1 Lu1 H1B 54(3) 2_667 . ?
N1 Lu1 C1 91.16(17) . 2_667 ?
N1 Lu1 C1 141.64(19) . . ?
N1 Lu1 C2 109.12(19) . . ?
N1 Lu1 C3 29.53(14) . . ?
N1 Lu1 Lu1 125.49(10) . 2_667 ?
N1 Lu1 N2 58.58(14) . . ?
N1 Lu1 H1B 162.2(13) . . ?
N2 Lu1 C1 93.35(17) . . ?
N2 Lu1 C1 134.01(19) . 2_667 ?
N2 Lu1 C2 111.70(18) . . ?
N2 Lu1 C3 29.18(14) . . ?
N2 Lu1 Lu1 122.75(10) . 2_667 ?
N2 Lu1 H1B 105(2) . . ?
C3 N1 C4 124.2(4) . . ?
C3 N1 Lu1 94.0(3) . . ?
C4 N1 Lu1 141.6(3) . . ?
C3 N2 C16 126.0(4) . . ?
C3 N2 Lu1 94.2(3) . . ?
C16 N2 Lu1 139.8(3) . . ?
C28 P1 C3 98.9(2) . . ?
C28 P1 C34 100.3(2) . . ?
C34 P1 C3 110.3(2) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C42 C41 C40 120.7(7) . . ?
C42 C41 C46 119.1(7) . . ?
C46 C41 C40 120.1(8) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(7) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(8) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(8) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(7) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(7) . . ?
C45 C46 H46 119.7 . . ?


_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_ga_210419a_a
_database_code_depnum_ccdc_archive 'CCDC 2389309'
loop_
_audit_author_name
_audit_author_address
'Wen Jiang'
;Fudan University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H84 Lu N4 O2 P'
_chemical_formula_weight         1135.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -21.3766 3.7544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7810(7)
_cell_length_b                   12.3125(8)
_cell_length_c                   23.2922(15)
_cell_angle_alpha                88.012(3)
_cell_angle_beta                 84.891(3)
_cell_angle_gamma                67.907(2)
_cell_volume                     2853.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9414
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      57.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.577
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72131
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.863
_diffrn_reflns_theta_max         52.997
_diffrn_reflns_theta_full        52.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10086
_reflns_number_gt                9604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0097P)²+9.5446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10086
_refine_ls_number_parameters     652
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.30655(2) 0.22702(2) 0.72520(2) 0.00534(9) Uani 1 1 d . U . . .
C1 C 0.1824(4) 0.3129(4) 0.83169(19) 0.0306(9) Uani 1 1 d . . . . .
C2 C 0.1129(5) 0.3546(4) 0.8906(2) 0.0369(10) Uani 1 1 d . . . . .
H2A H 0.050667 0.437156 0.887164 0.044 Uiso 1 1 calc R U . . .
H2B H 0.057991 0.307766 0.902745 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2031(5) 0.3477(4) 0.9373(2) 0.0369(10) Uani 1 1 d . . . . .
C4 C 0.3063(5) 0.3890(4) 0.9284(2) 0.0439(12) Uani 1 1 d . . . . .
H4 H 0.325608 0.414720 0.890938 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3827(6) 0.3939(5) 0.9726(3) 0.0545(14) Uani 1 1 d . . . . .
H5 H 0.452528 0.423215 0.965504 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3557(6) 0.3555(5) 1.0269(3) 0.0590(15) Uani 1 1 d . . . . .
H6 H 0.406484 0.359042 1.057559 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2548(6) 0.3121(5) 1.0366(2) 0.0546(14) Uani 1 1 d . . . . .
H7 H 0.237258 0.285590 1.074065 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1778(5) 0.3064(4) 0.9922(2) 0.0425(12) Uani 1 1 d . . . . .
C9 C -0.0524(6) 0.3485(6) 1.0267(3) 0.0714(19) Uani 1 1 d . . . . .
H9A H -0.041650 0.362432 1.066790 0.107 Uiso 1 1 calc R U . . .
H9B H -0.124767 0.318960 1.025567 0.107 Uiso 1 1 calc R U . . .
H9C H -0.074743 0.422119 1.004978 0.107 Uiso 1 1 calc R U . . .
C10 C 0.1093(7) 0.1507(5) 1.0309(3) 0.0667(17) Uani 1 1 d . . . . .
H10A H 0.198480 0.098253 1.015250 0.100 Uiso 1 1 calc R U . . .
H10B H 0.043411 0.115582 1.025388 0.100 Uiso 1 1 calc R U . . .
H10C H 0.111111 0.162892 1.072100 0.100 Uiso 1 1 calc R U . . .
C11 C 0.2608(5) 0.1063(4) 0.8605(2) 0.0345(10) Uani 1 1 d . . . . .
C12 C 0.3841(5) 0.0437(4) 0.8833(2) 0.0368(10) Uani 1 1 d . . . . .
C13 C 0.3997(5) -0.0590(4) 0.9137(2) 0.0461(12) Uani 1 1 d . . . . .
H13 H 0.483483 -0.101831 0.928744 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2981(6) -0.1005(5) 0.9228(3) 0.0544(14) Uani 1 1 d . . . . .
H14 H 0.311188 -0.171258 0.943545 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1758(6) -0.0372(5) 0.9011(2) 0.0506(13) Uani 1 1 d . . . . .
H15 H 0.104638 -0.064947 0.907740 0.061 Uiso 1 1 calc R U . . .
C16 C 0.1540(5) 0.0659(4) 0.8697(2) 0.0403(11) Uani 1 1 d . . . . .
C17 C 0.0177(5) 0.1263(4) 0.8455(3) 0.0469(13) Uani 1 1 d . . . . .
H17 H 0.018963 0.196754 0.823195 0.056 Uiso 1 1 calc R U . . .
C18 C -0.0961(6) 0.1668(5) 0.8937(3) 0.0625(17) Uani 1 1 d . . . . .
H18A H -0.104393 0.098202 0.913755 0.094 Uiso 1 1 calc R U . . .
H18B H -0.180618 0.212733 0.877137 0.094 Uiso 1 1 calc R U . . .
H18C H -0.075957 0.215283 0.921170 0.094 Uiso 1 1 calc R U . . .
C19 C -0.0107(6) 0.0446(5) 0.8046(3) 0.0592(15) Uani 1 1 d . . . . .
H19A H 0.062159 0.017855 0.773884 0.089 Uiso 1 1 calc R U . . .
H19B H -0.095832 0.087135 0.787717 0.089 Uiso 1 1 calc R U . . .
H19C H -0.016605 -0.023243 0.826256 0.089 Uiso 1 1 calc R U . . .
C20 C 0.5007(5) 0.0854(4) 0.8755(2) 0.0407(11) Uani 1 1 d . . . . .
H20 H 0.468189 0.164471 0.856880 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5507(6) 0.0969(5) 0.9337(2) 0.0515(13) Uani 1 1 d . . . . .
H21A H 0.593180 0.018831 0.950512 0.077 Uiso 1 1 calc R U . . .
H21B H 0.474620 0.144495 0.959829 0.077 Uiso 1 1 calc R U . . .
H21C H 0.616331 0.134638 0.928087 0.077 Uiso 1 1 calc R U . . .
C22 C 0.6167(5) 0.0030(5) 0.8365(2) 0.0524(14) Uani 1 1 d . . . . .
H22A H 0.647392 -0.075979 0.853080 0.079 Uiso 1 1 calc R U . . .
H22B H 0.690848 0.031163 0.833028 0.079 Uiso 1 1 calc R U . . .
H22C H 0.586392 0.001030 0.798217 0.079 Uiso 1 1 calc R U . . .
C23 C 0.1075(4) 0.5060(4) 0.79104(18) 0.0311(9) Uani 1 1 d . . . . .
C24 C 0.1757(5) 0.5838(4) 0.7931(2) 0.0349(10) Uani 1 1 d . . . . .
C25 C 0.1011(5) 0.7032(4) 0.7967(2) 0.0422(11) Uani 1 1 d . . . . .
H25 H 0.146589 0.755605 0.798634 0.051 Uiso 1 1 calc R U . . .
C26 C -0.0364(5) 0.7480(4) 0.7975(2) 0.0431(12) Uani 1 1 d . . . . .
H26 H -0.085406 0.830130 0.800249 0.052 Uiso 1 1 calc R U . . .
C27 C -0.1027(5) 0.6716(4) 0.7943(2) 0.0416(11) Uani 1 1 d . . . . .
H27 H -0.197913 0.702256 0.795328 0.050 Uiso 1 1 calc R U . . .
C28 C -0.0330(5) 0.5512(4) 0.7897(2) 0.0353(10) Uani 1 1 d . . . . .
C29 C 0.3286(5) 0.5396(4) 0.7886(2) 0.0406(11) Uani 1 1 d . . . . .
H29 H 0.363384 0.454049 0.797918 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3825(6) 0.6007(5) 0.8310(3) 0.0548(14) Uani 1 1 d . . . . .
H30A H 0.353975 0.684251 0.821330 0.082 Uiso 1 1 calc R U . . .
H30B H 0.480832 0.565156 0.828260 0.082 Uiso 1 1 calc R U . . .
H30C H 0.347072 0.591794 0.870302 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3804(6) 0.5536(5) 0.7269(3) 0.0560(14) Uani 1 1 d . . . . .
H31A H 0.350530 0.509282 0.700823 0.084 Uiso 1 1 calc R U . . .
H31B H 0.478774 0.523881 0.723972 0.084 Uiso 1 1 calc R U . . .
H31C H 0.345219 0.636731 0.716163 0.084 Uiso 1 1 calc R U . . .
C32 C -0.1133(5) 0.4749(4) 0.7812(2) 0.0430(12) Uani 1 1 d . . . . .
H32 H -0.048974 0.391731 0.776759 0.052 Uiso 1 1 calc R U . . .
C33 C -0.2146(6) 0.4810(6) 0.8323(3) 0.0619(16) Uani 1 1 d . . . . .
H33A H -0.168464 0.462377 0.867815 0.093 Uiso 1 1 calc R U . . .
H33B H -0.256488 0.424281 0.826791 0.093 Uiso 1 1 calc R U . . .
H33C H -0.283915 0.560115 0.834985 0.093 Uiso 1 1 calc R U . . .
C34 C -0.1854(6) 0.5109(5) 0.7262(3) 0.0591(16) Uani 1 1 d . . . . .
H34A H -0.228663 0.456127 0.718732 0.089 Uiso 1 1 calc R U . . .
H34B H -0.120293 0.509337 0.693750 0.089 Uiso 1 1 calc R U . . .
H34C H -0.253656 0.590257 0.730669 0.089 Uiso 1 1 calc R U . . .
C35 C 0.6124(5) 0.2450(5) 0.7297(2) 0.0417(11) Uani 1 1 d . . . . .
H35A H 0.667051 0.171694 0.748874 0.050 Uiso 1 1 calc R U . . .
H35B H 0.593596 0.310250 0.756934 0.050 Uiso 1 1 calc R U . . .
C36 C 0.6943(5) 0.2642(5) 0.6768(2) 0.0443(12) Uani 1 1 d . . . . .
H36A H 0.636281 0.332375 0.655180 0.053 Uiso 1 1 calc R U . . .
H36B H 0.768353 0.284152 0.689475 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7536(5) 0.1605(4) 0.6364(2) 0.0454(12) Uani 1 1 d . . . . .
H37A H 0.679226 0.142670 0.622367 0.054 Uiso 1 1 calc R U . . .
H37B H 0.808410 0.091460 0.658375 0.054 Uiso 1 1 calc R U . . .
C38 C 0.8409(5) 0.1779(5) 0.5842(2) 0.0460(12) Uani 1 1 d . . . . .
H38A H 0.896218 0.100332 0.567272 0.055 Uiso 1 1 calc R U . . .
H38B H 0.902932 0.212236 0.597579 0.055 Uiso 1 1 calc R U . . .
C39 C 0.7354(5) 0.4205(4) 0.5461(2) 0.0400(11) Uani 1 1 d . . . . .
C40 C 0.6102(6) 0.5084(5) 0.5562(2) 0.0485(13) Uani 1 1 d . . . . .
H40 H 0.531981 0.490420 0.555697 0.058 Uiso 1 1 calc R U . . .
C41 C 0.5970(6) 0.6231(5) 0.5670(3) 0.0554(14) Uani 1 1 d . . . . .
H41 H 0.510295 0.682498 0.574122 0.067 Uiso 1 1 calc R U . . .
C42 C 0.7092(6) 0.6502(5) 0.5673(2) 0.0539(14) Uani 1 1 d . . . . .
H42 H 0.700280 0.728526 0.574213 0.065 Uiso 1 1 calc R U . . .
C43 C 0.8352(6) 0.5636(5) 0.5577(2) 0.0533(14) Uani 1 1 d . . . . .
H43 H 0.913038 0.582007 0.558321 0.064 Uiso 1 1 calc R U . . .
C44 C 0.8479(6) 0.4495(5) 0.5470(2) 0.0482(13) Uani 1 1 d . . . . .
H44 H 0.934875 0.390344 0.540154 0.058 Uiso 1 1 calc R U . . .
C45 C 0.8733(5) 0.2418(4) 0.4658(2) 0.0421(11) Uani 1 1 d . . . . .
C46 C 0.8297(6) 0.2858(5) 0.4131(2) 0.0518(13) Uani 1 1 d . . . . .
H46 H 0.737416 0.332260 0.410152 0.062 Uiso 1 1 calc R U . . .
C47 C 0.9186(6) 0.2635(6) 0.3638(3) 0.0604(15) Uani 1 1 d . . . . .
H47 H 0.887476 0.296739 0.327949 0.072 Uiso 1 1 calc R U . . .
C48 C 1.0518(6) 0.1931(5) 0.3672(3) 0.0564(15) Uani 1 1 d . . . . .
H48 H 1.111886 0.175213 0.333345 0.068 Uiso 1 1 calc R U . . .
C49 C 1.0973(6) 0.1490(5) 0.4192(2) 0.0521(13) Uani 1 1 d . . . . .
H49 H 1.189523 0.101755 0.421525 0.062 Uiso 1 1 calc R U . . .
C50 C 1.0095(5) 0.1728(5) 0.4690(2) 0.0481(13) Uani 1 1 d . . . . .
H50 H 1.042215 0.142233 0.505053 0.058 Uiso 1 1 calc R U . . .
C51 C 0.1075(5) 0.2054(5) 0.6895(2) 0.0430(12) Uani 1 1 d . . . . .
H51A H 0.075334 0.151734 0.713409 0.052 Uiso 1 1 calc R U . . .
H51B H 0.032818 0.281392 0.684462 0.052 Uiso 1 1 calc R U . . .
C52 C 0.1460(6) 0.4129(5) 0.6151(2) 0.0525(14) Uani 1 1 d . . . . .
H52A H 0.146349 0.435882 0.574422 0.079 Uiso 1 1 calc R U . . .
H52B H 0.144474 0.477614 0.638911 0.079 Uiso 1 1 calc R U . . .
H52C H 0.066191 0.394557 0.626167 0.079 Uiso 1 1 calc R U . . .
C53 C 0.3859(6) 0.3335(6) 0.5989(2) 0.0567(15) Uani 1 1 d . . . . .
H53A H 0.468023 0.264290 0.603006 0.085 Uiso 1 1 calc R U . . .
H53B H 0.391215 0.399800 0.619234 0.085 Uiso 1 1 calc R U . . .
H53C H 0.376280 0.352913 0.558005 0.085 Uiso 1 1 calc R U . . .
C54 C 0.2618(5) 0.2015(4) 0.6019(2) 0.0397(11) Uani 1 1 d . . . . .
C55 C 0.1788(5) 0.1533(4) 0.6351(2) 0.0428(11) Uani 1 1 d . . . . .
C56 C 0.1810(6) 0.0448(5) 0.6160(3) 0.0512(13) Uani 1 1 d . . . . .
H56 H 0.127016 0.009078 0.637267 0.061 Uiso 1 1 calc R U . . .
C57 C 0.2591(6) -0.0109(5) 0.5674(3) 0.0618(16) Uani 1 1 d . . . . .
H57 H 0.259532 -0.084567 0.556226 0.074 Uiso 1 1 calc R U . . .
C58 C 0.3367(6) 0.0404(5) 0.5350(3) 0.0619(17) Uani 1 1 d . . . . .
H58 H 0.388618 0.003092 0.501043 0.074 Uiso 1 1 calc R U . . .
C59 C 0.3383(6) 0.1460(5) 0.5523(2) 0.0515(13) Uani 1 1 d . . . . .
H59 H 0.391904 0.181010 0.530303 0.062 Uiso 1 1 calc R U . . .
C60 C 0.3693(6) -0.0654(4) 0.7363(3) 0.0489(13) Uani 1 1 d . U . . .
H60A H 0.285903 -0.056753 0.718553 0.059 Uiso 1 1 calc R U . . .
H60B H 0.351102 -0.062635 0.778710 0.059 Uiso 1 1 calc R U . . .
C61 C 0.4792(9) -0.1763(7) 0.7180(5) 0.106(3) Uani 1 1 d . U . . .
H61A H 0.503545 -0.229908 0.751425 0.127 Uiso 1 1 calc R U . . .
H61B H 0.449839 -0.215076 0.688405 0.127 Uiso 1 1 calc R U . . .
C62 C 0.5933(7) -0.1507(5) 0.6949(3) 0.076(2) Uani 1 1 d . U . . .
H62A H 0.638641 -0.200407 0.660880 0.091 Uiso 1 1 calc R U . . .
H62B H 0.658718 -0.164430 0.724200 0.091 Uiso 1 1 calc R U . . .
C63 C 0.5378(5) -0.0253(5) 0.6784(2) 0.0485(13) Uani 1 1 d . . . . .
H63A H 0.602390 0.012363 0.683890 0.058 Uiso 1 1 calc R U . . .
H63B H 0.516809 -0.016451 0.637535 0.058 Uiso 1 1 calc R U . . .
N1 N 0.2523(4) 0.1991(3) 0.82080(16) 0.0325(8) Uani 1 1 d . . . . .
N2 N 0.1824(4) 0.3833(3) 0.78748(15) 0.0306(8) Uani 1 1 d . . . . .
N3 N 0.0723(4) 0.2626(4) 1.00105(19) 0.0475(11) Uani 1 1 d . . . . .
N4 N 0.2682(4) 0.3084(4) 0.62402(17) 0.0410(9) Uani 1 1 d . . . . .
O1 O 0.4168(3) 0.0260(3) 0.71626(15) 0.0415(8) Uani 1 1 d . . . . .
O2 O 0.4920(3) 0.2376(3) 0.71858(14) 0.0403(8) Uani 1 1 d . . . . .
P1 P 0.74534(13) 0.27323(11) 0.52754(6) 0.0413(3) Uani 1 1 d . . . . .


_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 O2 2.044(3) . ?
Lu1 N1 2.299(4) . ?
Lu1 O1 2.316(3) . ?
Lu1 N2 2.347(3) . ?
Lu1 C51 2.476(5) . ?
Lu1 N4 2.535(4) . ?
Lu1 C1 2.755(4) . ?
Lu1 C55 2.951(5) . ?
C1 N2 1.323(6) . ?
C1 N1 1.338(5) . ?
C1 C2 1.512(6) . ?
C2 C3 1.501(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.385(7) . ?
C3 C8 1.401(7) . ?
C4 C5 1.391(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(8) . ?
C7 H7 0.9500 . ?
C8 N3 1.428(7) . ?
C9 N3 1.454(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.452(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.404(7) . ?
C11 C16 1.413(7) . ?
C11 N1 1.426(6) . ?
C12 C13 1.388(7) . ?
C12 C20 1.521(7) . ?
C13 C14 1.371(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.525(7) . ?
C17 C18 1.533(7) . ?
C17 C19 1.537(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.525(7) . ?
C20 C21 1.534(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.406(6) . ?
C23 C24 1.414(6) . ?
C23 N2 1.421(5) . ?
C24 C25 1.387(7) . ?
C24 C29 1.524(7) . ?
C25 C26 1.372(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(6) . ?
C27 H27 0.9500 . ?
C28 C32 1.527(7) . ?
C29 C31 1.522(7) . ?
C29 C30 1.537(7) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.523(8) . ?
C32 C33 1.525(8) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O2 1.382(6) . ?
C35 C36 1.516(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.513(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.529(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 P1 1.846(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.382(7) . ?
C39 C44 1.389(7) . ?
C39 P1 1.840(5) . ?
C40 C41 1.395(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.371(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.375(7) . ?
C45 C50 1.400(7) . ?
C45 P1 1.844(5) . ?
C46 C47 1.392(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.365(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C55 1.455(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 N4 1.480(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N4 1.482(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C59 1.393(7) . ?
C54 C55 1.413(7) . ?
C54 N4 1.458(6) . ?
C55 C56 1.414(7) . ?
C56 C57 1.382(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(8) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 O1 1.449(6) . ?
C60 C61 1.477(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.437(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.482(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O1 1.447(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Lu1 N1 107.70(13) . . ?
O2 Lu1 O1 87.09(12) . . ?
N1 Lu1 O1 88.49(12) . . ?
O2 Lu1 N2 101.95(13) . . ?
N1 Lu1 N2 57.58(12) . . ?
O1 Lu1 N2 146.07(12) . . ?
O2 Lu1 C51 155.99(15) . . ?
N1 Lu1 C51 95.68(15) . . ?
O1 Lu1 C51 88.14(15) . . ?
N2 Lu1 C51 95.07(15) . . ?
O2 Lu1 N4 90.32(13) . . ?
N1 Lu1 N4 157.16(13) . . ?
O1 Lu1 N4 106.78(13) . . ?
N2 Lu1 N4 105.81(13) . . ?
C51 Lu1 N4 68.63(15) . . ?
O2 Lu1 C1 107.84(13) . . ?
N1 Lu1 C1 28.96(13) . . ?
O1 Lu1 C1 117.43(12) . . ?
N2 Lu1 C1 28.65(12) . . ?
C51 Lu1 C1 95.23(15) . . ?
N4 Lu1 C1 132.44(13) . . ?
O2 Lu1 C55 127.33(14) . . ?
N1 Lu1 C55 119.94(14) . . ?
O1 Lu1 C55 73.74(13) . . ?
N2 Lu1 C55 121.32(13) . . ?
C51 Lu1 C55 29.47(15) . . ?
N4 Lu1 C55 52.12(14) . . ?
C1 Lu1 C55 124.64(14) . . ?
N2 C1 N1 114.5(4) . . ?
N2 C1 C2 124.1(4) . . ?
N1 C1 C2 121.4(4) . . ?
N2 C1 Lu1 58.3(2) . . ?
N1 C1 Lu1 56.3(2) . . ?
C2 C1 Lu1 177.2(3) . . ?
C3 C2 C1 116.0(4) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C8 118.7(5) . . ?
C4 C3 C2 121.1(4) . . ?
C8 C3 C2 120.0(4) . . ?
C3 C4 C5 122.0(5) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 121.3(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 118.9(5) . . ?
C3 C8 N3 118.6(5) . . ?
C7 C8 N3 122.5(5) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.0(4) . . ?
C12 C11 N1 118.8(4) . . ?
C16 C11 N1 120.5(4) . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 C20 119.4(4) . . ?
C11 C12 C20 121.7(4) . . ?
C14 C13 C12 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 118.6(5) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 122.1(5) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 118.2(5) . . ?
C15 C16 C17 118.0(5) . . ?
C11 C16 C17 123.8(4) . . ?
C16 C17 C18 111.5(5) . . ?
C16 C17 C19 111.1(4) . . ?
C18 C17 C19 109.1(5) . . ?
C16 C17 H17 108.4 . . ?
C18 C17 H17 108.4 . . ?
C19 C17 H17 108.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 C22 111.5(4) . . ?
C12 C20 C21 111.1(4) . . ?
C22 C20 C21 109.6(4) . . ?
C12 C20 H20 108.2 . . ?
C22 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 119.6(4) . . ?
C28 C23 N2 120.8(4) . . ?
C24 C23 N2 119.5(4) . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 C29 119.6(4) . . ?
C23 C24 C29 121.5(4) . . ?
C26 C25 C24 122.0(5) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 119.0(4) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 121.5(5) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C23 119.0(4) . . ?
C27 C28 C32 117.8(4) . . ?
C23 C28 C32 123.2(4) . . ?
C31 C29 C24 109.7(4) . . ?
C31 C29 C30 110.7(4) . . ?
C24 C29 C30 112.9(4) . . ?
C31 C29 H29 107.8 . . ?
C24 C29 H29 107.8 . . ?
C30 C29 H29 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 109.9(5) . . ?
C34 C32 C28 110.0(4) . . ?
C33 C32 C28 112.4(4) . . ?
C34 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C28 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 C36 114.6(4) . . ?
O2 C35 H35A 108.6 . . ?
C36 C35 H35A 108.6 . . ?
O2 C35 H35B 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C35 114.7(4) . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 C38 114.7(4) . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 P1 114.2(4) . . ?
C37 C38 H38A 108.7 . . ?
P1 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
P1 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C44 118.2(5) . . ?
C40 C39 P1 118.7(4) . . ?
C44 C39 P1 123.0(4) . . ?
C39 C40 C41 121.0(5) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.9(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 119.9(5) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 121.0(5) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C46 C45 C50 118.4(5) . . ?
C46 C45 P1 117.1(4) . . ?
C50 C45 P1 124.4(4) . . ?
C45 C46 C47 121.0(5) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 120.0(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 119.8(5) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.6(5) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C45 120.0(5) . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C55 C51 Lu1 93.7(3) . . ?
C55 C51 H51A 113.0 . . ?
Lu1 C51 H51A 113.0 . . ?
C55 C51 H51B 113.0 . . ?
Lu1 C51 H51B 113.0 . . ?
H51A C51 H51B 110.4 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 H53A 109.5 . . ?
N4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C59 C54 C55 121.4(5) . . ?
C59 C54 N4 122.2(5) . . ?
C55 C54 N4 116.3(4) . . ?
C54 C55 C56 116.2(5) . . ?
C54 C55 C51 121.7(5) . . ?
C56 C55 C51 121.7(5) . . ?
C54 C55 Lu1 78.3(3) . . ?
C56 C55 Lu1 135.2(4) . . ?
C51 C55 Lu1 56.9(3) . . ?
C57 C56 C55 122.1(6) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C56 C57 C58 120.1(5) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C59 C58 C57 119.7(5) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C54 120.4(6) . . ?
C58 C59 H59 119.8 . . ?
C54 C59 H59 119.8 . . ?
O1 C60 C61 105.1(5) . . ?
O1 C60 H60A 110.7 . . ?
C61 C60 H60A 110.7 . . ?
O1 C60 H60B 110.7 . . ?
C61 C60 H60B 110.7 . . ?
H60A C60 H60B 108.8 . . ?
C62 C61 C60 108.8(6) . . ?
C62 C61 H61A 109.9 . . ?
C60 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
C60 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C61 C62 C63 105.1(6) . . ?
C61 C62 H62A 110.7 . . ?
C63 C62 H62A 110.7 . . ?
C61 C62 H62B 110.7 . . ?
C63 C62 H62B 110.7 . . ?
H62A C62 H62B 108.8 . . ?
O1 C63 C62 104.9(4) . . ?
O1 C63 H63A 110.8 . . ?
C62 C63 H63A 110.8 . . ?
O1 C63 H63B 110.8 . . ?
C62 C63 H63B 110.8 . . ?
H63A C63 H63B 108.8 . . ?
C1 N1 C11 124.8(4) . . ?
C1 N1 Lu1 94.8(3) . . ?
C11 N1 Lu1 140.0(3) . . ?
C1 N2 C23 121.5(4) . . ?
C1 N2 Lu1 93.0(3) . . ?
C23 N2 Lu1 144.9(3) . . ?
C8 N3 C10 114.4(5) . . ?
C8 N3 C9 113.0(5) . . ?
C10 N3 C9 111.9(5) . . ?
C54 N4 C52 112.6(4) . . ?
C54 N4 C53 113.5(4) . . ?
C52 N4 C53 107.9(4) . . ?
C54 N4 Lu1 93.5(3) . . ?
C52 N4 Lu1 118.6(3) . . ?
C53 N4 Lu1 110.3(3) . . ?
C63 O1 C60 108.9(4) . . ?
C63 O1 Lu1 121.7(3) . . ?
C60 O1 Lu1 128.3(3) . . ?
C35 O2 Lu1 165.0(3) . . ?
C39 P1 C45 99.2(2) . . ?
C39 P1 C38 104.1(2) . . ?
C45 P1 C38 102.0(2) . . ?

_refine_diff_density_max         0.905
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_ga_211208a_a
_audit_block_doi                 10.5517/ccdc.csd.cc2l67mp
_database_code_depnum_ccdc_archive 'CCDC 2389282'
loop_
_audit_author_name
_audit_author_address
'Jiang Wen'
;Fudan University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H68 Lu N4 P'
_chemical_formula_weight         991.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -21.3766 3.7544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5704(6)
_cell_length_b                   18.4527(6)
_cell_length_c                   16.5098(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.946(2)
_cell_angle_gamma                90
_cell_volume                     4698.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    174(2)
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      59.23

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.058
_shelx_estimated_absorpt_T_min   0.609
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      174(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71428
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_max         58.499
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10102
_reflns_number_gt                8491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²+11.7787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10102
_refine_ls_number_parameters     562
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.79535(2) 0.13287(2) 0.56486(2) 0.00806(11) Uani 1 1 d . U . . .
C1 C 0.7066(3) 0.2441(3) 0.4709(3) 0.0312(10) Uani 1 1 d . . . . .
C2 C 0.7295(3) 0.0710(3) 0.6669(3) 0.0385(11) Uani 1 1 d . . . . .
H2A H 0.666710 0.065083 0.648164 0.046 Uiso 1 1 calc R U . . .
H2B H 0.755425 0.022150 0.675793 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7423(3) 0.1123(3) 0.7450(3) 0.0355(11) Uani 1 1 d . . . . .
C4 C 0.8187(3) 0.1527(3) 0.7657(3) 0.0366(11) Uani 1 1 d . . . . .
C5 C 0.8345(4) 0.1918(3) 0.8386(3) 0.0458(13) Uani 1 1 d . . . . .
H5 H 0.888066 0.216333 0.852961 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7713(4) 0.1945(4) 0.8896(4) 0.0528(14) Uani 1 1 d . . . . .
H6 H 0.780590 0.222594 0.938265 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6945(4) 0.1565(4) 0.8700(4) 0.0526(14) Uani 1 1 d . . . . .
H7 H 0.651559 0.158187 0.905677 0.063 Uiso 1 1 calc R U . . .
C8 C 0.6799(4) 0.1160(3) 0.7988(3) 0.0432(12) Uani 1 1 d . . . . .
H8 H 0.626901 0.090251 0.786200 0.052 Uiso 1 1 calc R U . . .
C9 C 0.9334(3) 0.2172(3) 0.7073(3) 0.0456(13) Uani 1 1 d . . . . .
H9A H 0.894901 0.259467 0.702873 0.068 Uiso 1 1 calc R U . . .
H9B H 0.966163 0.216406 0.660695 0.068 Uiso 1 1 calc R U . . .
H9C H 0.973755 0.220104 0.758269 0.068 Uiso 1 1 calc R U . . .
C10 C 0.9412(3) 0.0884(3) 0.7295(3) 0.0458(13) Uani 1 1 d . . . . .
H10A H 0.968403 0.093645 0.786340 0.069 Uiso 1 1 calc R U . . .
H10B H 0.986183 0.087973 0.693370 0.069 Uiso 1 1 calc R U . . .
H10C H 0.908594 0.042866 0.723279 0.069 Uiso 1 1 calc R U . . .
C11 C 0.9366(3) 0.1053(3) 0.5313(3) 0.0418(12) Uani 1 1 d . . . . .
H11A H 0.974531 0.148570 0.534933 0.050 Uiso 1 1 calc R U . . .
H11B H 0.965236 0.066222 0.566285 0.050 Uiso 1 1 calc R U . . .
C12 C 0.9120(3) 0.0812(3) 0.4459(3) 0.0413(12) Uani 1 1 d . . . . .
C13 C 0.9520(4) 0.1048(3) 0.3802(3) 0.0435(12) Uani 1 1 d . . . . .
H13 H 0.996724 0.140138 0.389277 0.052 Uiso 1 1 calc R U . . .
C14 C 0.9281(4) 0.0779(4) 0.3014(4) 0.0490(14) Uani 1 1 d . . . . .
H14 H 0.957416 0.094260 0.257981 0.059 Uiso 1 1 calc R U . . .
C15 C 0.8622(4) 0.0277(4) 0.2861(3) 0.0517(15) Uani 1 1 d . . . . .
H15 H 0.846854 0.008372 0.232708 0.062 Uiso 1 1 calc R U . . .
C16 C 0.8186(4) 0.0058(3) 0.3503(3) 0.0468(13) Uani 1 1 d . . . . .
H16 H 0.772084 -0.027766 0.340215 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8422(3) 0.0326(3) 0.4281(3) 0.0398(11) Uani 1 1 d . . . . .
C18 C 0.7050(4) -0.0093(3) 0.4753(4) 0.0461(13) Uani 1 1 d . . . . .
H18A H 0.674615 0.027191 0.438939 0.069 Uiso 1 1 calc R U . . .
H18B H 0.677303 -0.013370 0.524930 0.069 Uiso 1 1 calc R U . . .
H18C H 0.702425 -0.056256 0.447288 0.069 Uiso 1 1 calc R U . . .
C19 C 0.8431(4) -0.0478(3) 0.5445(4) 0.0491(14) Uani 1 1 d . . . . .
H19A H 0.837550 -0.092086 0.511434 0.074 Uiso 1 1 calc R U . . .
H19B H 0.818027 -0.055864 0.595053 0.074 Uiso 1 1 calc R U . . .
H19C H 0.904482 -0.035102 0.557989 0.074 Uiso 1 1 calc R U . . .
C20 C 0.8178(3) 0.3245(3) 0.5430(3) 0.0321(10) Uani 1 1 d . . . . .
C21 C 0.8990(3) 0.3408(3) 0.5175(3) 0.0356(10) Uani 1 1 d . . . . .
C22 C 0.9377(3) 0.4075(3) 0.5401(3) 0.0425(12) Uani 1 1 d . . . . .
H22 H 0.990695 0.419912 0.521172 0.051 Uiso 1 1 calc R U . . .
C23 C 0.9010(3) 0.4559(3) 0.5890(3) 0.0446(12) Uani 1 1 d . . . . .
H23 H 0.928868 0.500644 0.604224 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8233(4) 0.4385(3) 0.6157(3) 0.0418(12) Uani 1 1 d . . . . .
H24 H 0.798527 0.471565 0.650076 0.050 Uiso 1 1 calc R U . . .
C25 C 0.7808(3) 0.3743(3) 0.5937(3) 0.0355(11) Uani 1 1 d . . . . .
C26 C 0.6950(3) 0.3583(3) 0.6256(3) 0.0380(11) Uani 1 1 d . . . . .
H26 H 0.655275 0.334717 0.580423 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6501(4) 0.4257(3) 0.6515(4) 0.0495(13) Uani 1 1 d . . . . .
H27A H 0.682896 0.445282 0.701701 0.074 Uiso 1 1 calc R U . . .
H27B H 0.591264 0.413338 0.661546 0.074 Uiso 1 1 calc R U . . .
H27C H 0.647102 0.462177 0.608032 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7092(4) 0.3049(4) 0.6973(4) 0.0513(14) Uani 1 1 d . . . . .
H28A H 0.733509 0.259628 0.679254 0.077 Uiso 1 1 calc R U . . .
H28B H 0.653626 0.294808 0.716615 0.077 Uiso 1 1 calc R U . . .
H28C H 0.749480 0.326012 0.741903 0.077 Uiso 1 1 calc R U . . .
C29 C 0.9468(3) 0.2920(3) 0.4650(3) 0.0398(11) Uani 1 1 d . . . . .
H29 H 0.914520 0.245107 0.456752 0.048 Uiso 1 1 calc R U . . .
C30 C 0.9532(4) 0.3251(4) 0.3804(3) 0.0479(13) Uani 1 1 d . . . . .
H30A H 0.894819 0.335336 0.352340 0.072 Uiso 1 1 calc R U . . .
H30B H 0.982318 0.290917 0.347889 0.072 Uiso 1 1 calc R U . . .
H30C H 0.986549 0.370306 0.387259 0.072 Uiso 1 1 calc R U . . .
C31 C 1.0384(3) 0.2759(3) 0.5091(3) 0.0458(13) Uani 1 1 d . . . . .
H31A H 1.073646 0.320058 0.510832 0.069 Uiso 1 1 calc R U . . .
H31B H 1.065220 0.237930 0.479602 0.069 Uiso 1 1 calc R U . . .
H31C H 1.034658 0.259655 0.565012 0.069 Uiso 1 1 calc R U . . .
C32 C 0.5874(3) 0.1582(3) 0.4338(3) 0.0344(10) Uani 1 1 d . . . . .
C33 C 0.5624(3) 0.1226(3) 0.3579(3) 0.0373(11) Uani 1 1 d . . . . .
C34 C 0.4739(4) 0.1070(3) 0.3344(4) 0.0490(14) Uani 1 1 d . . . . .
H34 H 0.456715 0.084867 0.282697 0.059 Uiso 1 1 calc R U . . .
C35 C 0.4116(4) 0.1223(3) 0.3827(4) 0.0501(15) Uani 1 1 d . . . . .
H35 H 0.352382 0.111230 0.364749 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4363(3) 0.1540(3) 0.4578(4) 0.0437(12) Uani 1 1 d . . . . .
H36 H 0.393503 0.163654 0.492124 0.052 Uiso 1 1 calc R U . . .
C37 C 0.5226(3) 0.1724(3) 0.4851(3) 0.0362(11) Uani 1 1 d . . . . .
C38 C 0.5400(3) 0.2072(3) 0.5688(3) 0.0430(12) Uani 1 1 d . . . . .
H38 H 0.603844 0.215670 0.582225 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4934(4) 0.2812(3) 0.5677(4) 0.0516(14) Uani 1 1 d . . . . .
H39A H 0.511306 0.311542 0.524279 0.077 Uiso 1 1 calc R U . . .
H39B H 0.508778 0.305254 0.620598 0.077 Uiso 1 1 calc R U . . .
H39C H 0.430526 0.273641 0.557432 0.077 Uiso 1 1 calc R U . . .
C40 C 0.5114(4) 0.1590(4) 0.6343(4) 0.0578(16) Uani 1 1 d . . . . .
H40A H 0.447939 0.156588 0.627186 0.087 Uiso 1 1 calc R U . . .
H40B H 0.532632 0.179033 0.688314 0.087 Uiso 1 1 calc R U . . .
H40C H 0.535124 0.110223 0.629684 0.087 Uiso 1 1 calc R U . . .
C41 C 0.6218(4) 0.1007(3) 0.2968(3) 0.0424(12) Uani 1 1 d . . . . .
H41 H 0.683370 0.108522 0.321662 0.051 Uiso 1 1 calc R U . . .
C42 C 0.6031(4) 0.1460(3) 0.2181(4) 0.0502(14) Uani 1 1 d . . . . .
H42A H 0.544587 0.135122 0.190774 0.075 Uiso 1 1 calc R U . . .
H42B H 0.645546 0.134031 0.181535 0.075 Uiso 1 1 calc R U . . .
H42C H 0.607279 0.197618 0.231929 0.075 Uiso 1 1 calc R U . . .
C43 C 0.6096(4) 0.0211(3) 0.2713(4) 0.0530(15) Uani 1 1 d . . . . .
H43A H 0.613576 -0.009444 0.320201 0.080 Uiso 1 1 calc R U . . .
H43B H 0.654928 0.007073 0.238625 0.080 Uiso 1 1 calc R U . . .
H43C H 0.552561 0.014790 0.238665 0.080 Uiso 1 1 calc R U . . .
C44 C 0.6678(3) 0.4042(3) 0.4166(3) 0.0378(11) Uani 1 1 d . . . . .
C45 C 0.5982(4) 0.4449(3) 0.4345(3) 0.0489(13) Uani 1 1 d . . . . .
H45 H 0.544707 0.421464 0.438816 0.059 Uiso 1 1 calc R U . . .
C46 C 0.6052(5) 0.5203(4) 0.4463(4) 0.0632(19) Uani 1 1 d . . . . .
H46 H 0.556955 0.547953 0.458188 0.076 Uiso 1 1 calc R U . . .
C47 C 0.6831(6) 0.5530(4) 0.4403(4) 0.0644(19) Uani 1 1 d . . . . .
H47 H 0.689128 0.603690 0.449449 0.077 Uiso 1 1 calc R U . . .
C48 C 0.7526(5) 0.5140(3) 0.4215(4) 0.0553(16) Uani 1 1 d . . . . .
H48 H 0.805995 0.537710 0.417633 0.066 Uiso 1 1 calc R U . . .
C49 C 0.7449(4) 0.4396(3) 0.4079(3) 0.0451(13) Uani 1 1 d . . . . .
H49 H 0.792468 0.412926 0.392794 0.054 Uiso 1 1 calc R U . . .
C50 C 0.7044(3) 0.2931(3) 0.3085(3) 0.0356(11) Uani 1 1 d . . . . .
C51 C 0.6749(3) 0.3329(3) 0.2376(3) 0.0400(11) Uani 1 1 d . . . . .
H51 H 0.632397 0.369568 0.239836 0.048 Uiso 1 1 calc R U . . .
C52 C 0.7063(4) 0.3201(3) 0.1648(4) 0.0494(13) Uani 1 1 d . . . . .
H52 H 0.684113 0.346707 0.117246 0.059 Uiso 1 1 calc R U . . .
C53 C 0.7706(4) 0.2680(4) 0.1611(4) 0.0506(14) Uani 1 1 d . . . . .
H53 H 0.792623 0.258813 0.111251 0.061 Uiso 1 1 calc R U . . .
C54 C 0.8015(4) 0.2301(3) 0.2311(3) 0.0472(13) Uani 1 1 d . . . . .
H54 H 0.846325 0.195460 0.229474 0.057 Uiso 1 1 calc R U . . .
C55 C 0.7685(3) 0.2416(3) 0.3038(3) 0.0405(12) Uani 1 1 d . . . . .
H55 H 0.790036 0.213980 0.350871 0.049 Uiso 1 1 calc R U . . .
N1 N 0.8812(3) 0.1504(2) 0.7072(3) 0.0376(9) Uani 1 1 d . . . . .
N2 N 0.7962(3) 0.0124(2) 0.4975(3) 0.0395(10) Uani 1 1 d . . . . .
N3 N 0.7775(2) 0.2551(2) 0.5244(2) 0.0317(8) Uani 1 1 d . . . . .
N4 N 0.6768(2) 0.1754(2) 0.4652(2) 0.0309(8) Uani 1 1 d . . . . .
P1 P 0.64390(7) 0.30788(7) 0.39463(7) 0.0319(3) Uani 1 1 d . . . . .


_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 2.358(4) . ?
Lu1 C2 2.381(5) . ?
Lu1 C11 2.396(5) . ?
Lu1 N4 2.427(4) . ?
Lu1 N2 2.487(4) . ?
Lu1 N1 2.559(4) . ?
Lu1 C1 2.817(5) . ?
C1 N3 1.332(6) . ?
C1 N4 1.348(6) . ?
C1 P1 1.894(5) . ?
C2 C3 1.487(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.406(7) . ?
C3 C4 1.407(7) . ?
C4 C5 1.396(7) . ?
C4 N1 1.462(7) . ?
C5 C6 1.381(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 N1 1.478(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.490(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.478(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.394(8) . ?
C12 C17 1.409(8) . ?
C13 C14 1.394(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(7) . ?
C16 H16 0.9500 . ?
C17 N2 1.481(7) . ?
C18 N2 1.472(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.486(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.417(7) . ?
C20 C21 1.418(7) . ?
C20 N3 1.440(6) . ?
C21 C22 1.398(8) . ?
C21 C29 1.516(8) . ?
C22 C23 1.380(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.531(8) . ?
C26 C27 1.518(8) . ?
C26 C28 1.532(8) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.537(7) . ?
C29 C30 1.540(7) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.421(7) . ?
C32 C37 1.427(7) . ?
C32 N4 1.452(6) . ?
C33 C34 1.409(7) . ?
C33 C41 1.515(8) . ?
C34 C35 1.368(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.514(7) . ?
C38 C40 1.513(8) . ?
C38 C39 1.545(8) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.532(8) . ?
C41 C42 1.538(8) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.383(8) . ?
C44 C49 1.391(8) . ?
C44 P1 1.842(5) . ?
C45 C46 1.408(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.370(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(9) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.389(7) . ?
C50 C51 1.406(7) . ?
C50 P1 1.831(5) . ?
C51 C52 1.378(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.395(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(8) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Lu1 C2 127.86(17) . . ?
N3 Lu1 C11 102.34(17) . . ?
C2 Lu1 C11 124.08(19) . . ?
N3 Lu1 N4 56.65(13) . . ?
C2 Lu1 N4 105.84(15) . . ?
C11 Lu1 N4 123.28(16) . . ?
N3 Lu1 N2 137.45(14) . . ?
C2 Lu1 N2 85.23(17) . . ?
C11 Lu1 N2 69.21(17) . . ?
N4 Lu1 N2 92.10(13) . . ?
N3 Lu1 N1 99.52(14) . . ?
C2 Lu1 N1 68.39(15) . . ?
C11 Lu1 N1 81.93(16) . . ?
N4 Lu1 N1 146.47(14) . . ?
N2 Lu1 N1 119.28(14) . . ?
N3 Lu1 C1 28.08(13) . . ?
C2 Lu1 C1 120.83(16) . . ?
C11 Lu1 C1 115.07(17) . . ?
N4 Lu1 C1 28.59(13) . . ?
N2 Lu1 C1 115.96(14) . . ?
N1 Lu1 C1 124.63(14) . . ?
N3 C1 N4 115.9(4) . . ?
N3 C1 P1 130.6(4) . . ?
N4 C1 P1 113.4(3) . . ?
N3 C1 Lu1 56.4(2) . . ?
N4 C1 Lu1 59.4(2) . . ?
P1 C1 Lu1 171.1(2) . . ?
C3 C2 Lu1 110.4(3) . . ?
C3 C2 H2A 109.6 . . ?
Lu1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
Lu1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C8 C3 C4 117.1(5) . . ?
C8 C3 C2 123.5(5) . . ?
C4 C3 C2 119.3(4) . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 N1 122.1(5) . . ?
C3 C4 N1 116.2(4) . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.3(6) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.4(6) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C3 121.1(5) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Lu1 99.2(3) . . ?
C12 C11 H11A 111.9 . . ?
Lu1 C11 H11A 111.9 . . ?
C12 C11 H11B 111.9 . . ?
Lu1 C11 H11B 111.9 . . ?
H11A C11 H11B 109.6 . . ?
C13 C12 C17 116.9(5) . . ?
C13 C12 C11 124.4(5) . . ?
C17 C12 C11 118.8(5) . . ?
C14 C13 C12 121.7(6) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 121.4(5) . . ?
C16 C17 N2 122.4(5) . . ?
C12 C17 N2 116.2(4) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.3(5) . . ?
C25 C20 N3 120.0(4) . . ?
C21 C20 N3 120.4(4) . . ?
C22 C21 C20 118.5(5) . . ?
C22 C21 C29 116.6(5) . . ?
C20 C21 C29 124.9(5) . . ?
C23 C22 C21 121.8(5) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 121.6(5) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C20 119.4(5) . . ?
C24 C25 C26 118.9(5) . . ?
C20 C25 C26 121.6(4) . . ?
C27 C26 C25 113.3(5) . . ?
C27 C26 C28 109.4(5) . . ?
C25 C26 C28 110.5(4) . . ?
C27 C26 H26 107.8 . . ?
C25 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 C31 109.9(4) . . ?
C21 C29 C30 112.4(5) . . ?
C31 C29 C30 109.5(4) . . ?
C21 C29 H29 108.3 . . ?
C31 C29 H29 108.3 . . ?
C30 C29 H29 108.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.6(4) . . ?
C33 C32 N4 123.3(5) . . ?
C37 C32 N4 117.9(4) . . ?
C34 C33 C32 118.4(5) . . ?
C34 C33 C41 115.2(5) . . ?
C32 C33 C41 126.4(5) . . ?
C35 C34 C33 122.9(5) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 C35 C36 118.7(5) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C35 C36 C37 122.0(5) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C32 119.3(5) . . ?
C36 C37 C38 116.1(5) . . ?
C32 C37 C38 124.6(4) . . ?
C40 C38 C37 111.7(5) . . ?
C40 C38 C39 110.1(5) . . ?
C37 C38 C39 109.8(4) . . ?
C40 C38 H38 108.4 . . ?
C37 C38 H38 108.4 . . ?
C39 C38 H38 108.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 C43 112.0(5) . . ?
C33 C41 C42 110.8(5) . . ?
C43 C41 C42 106.7(5) . . ?
C33 C41 H41 109.1 . . ?
C43 C41 H41 109.1 . . ?
C42 C41 H41 109.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 118.8(5) . . ?
C45 C44 P1 115.0(4) . . ?
C49 C44 P1 125.8(4) . . ?
C44 C45 C46 121.2(6) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C47 C46 C45 118.5(6) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C48 C47 C46 121.3(6) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 120.1(6) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C44 C49 C48 120.0(6) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C55 C50 C51 117.8(5) . . ?
C55 C50 P1 126.6(4) . . ?
C51 C50 P1 115.2(4) . . ?
C52 C51 C50 121.5(5) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 120.0(5) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 118.8(5) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C55 121.4(5) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C54 C55 C50 120.6(5) . . ?
C54 C55 H55 119.7 . . ?
C50 C55 H55 119.7 . . ?
C4 N1 C9 113.0(4) . . ?
C4 N1 C10 108.2(4) . . ?
C9 N1 C10 108.3(4) . . ?
C4 N1 Lu1 107.4(3) . . ?
C9 N1 Lu1 108.8(3) . . ?
C10 N1 Lu1 111.1(3) . . ?
C18 N2 C17 115.4(4) . . ?
C18 N2 C19 108.3(4) . . ?
C17 N2 C19 109.7(4) . . ?
C18 N2 Lu1 106.9(3) . . ?
C17 N2 Lu1 98.9(3) . . ?
C19 N2 Lu1 117.8(3) . . ?
C1 N3 C20 125.0(4) . . ?
C1 N3 Lu1 95.5(3) . . ?
C20 N3 Lu1 139.5(3) . . ?
C1 N4 C32 122.3(4) . . ?
C1 N4 Lu1 92.0(3) . . ?
C32 N4 Lu1 140.7(3) . . ?
C50 P1 C44 100.7(2) . . ?
C50 P1 C1 98.6(2) . . ?
C44 P1 C1 113.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 C2 C3 C8 144.2(4) . . . . ?
Lu1 C2 C3 C4 -32.9(6) . . . . ?
C8 C3 C4 C5 3.3(8) . . . . ?
C2 C3 C4 C5 -179.3(5) . . . . ?
C8 C3 C4 N1 -177.7(4) . . . . ?
C2 C3 C4 N1 -0.3(7) . . . . ?
C3 C4 C5 C6 -3.9(9) . . . . ?
N1 C4 C5 C6 177.2(5) . . . . ?
C4 C5 C6 C7 2.5(9) . . . . ?
C5 C6 C7 C8 -0.6(10) . . . . ?
C6 C7 C8 C3 0.1(9) . . . . ?
C4 C3 C8 C7 -1.4(8) . . . . ?
C2 C3 C8 C7 -178.7(5) . . . . ?
Lu1 C11 C12 C13 132.1(5) . . . . ?
Lu1 C11 C12 C17 -46.1(5) . . . . ?
C17 C12 C13 C14 -4.2(8) . . . . ?
C11 C12 C13 C14 177.4(5) . . . . ?
C12 C13 C14 C15 1.4(9) . . . . ?
C13 C14 C15 C16 1.6(9) . . . . ?
C14 C15 C16 C17 -1.6(9) . . . . ?
C15 C16 C17 C12 -1.5(8) . . . . ?
C15 C16 C17 N2 178.3(5) . . . . ?
C13 C12 C17 C16 4.3(8) . . . . ?
C11 C12 C17 C16 -177.3(5) . . . . ?
C13 C12 C17 N2 -175.5(4) . . . . ?
C11 C12 C17 N2 2.9(7) . . . . ?
C25 C20 C21 C22 -3.3(7) . . . . ?
N3 C20 C21 C22 -177.1(4) . . . . ?
C25 C20 C21 C29 178.6(4) . . . . ?
N3 C20 C21 C29 4.8(7) . . . . ?
C20 C21 C22 C23 3.0(8) . . . . ?
C29 C21 C22 C23 -178.8(5) . . . . ?
C21 C22 C23 C24 -0.9(8) . . . . ?
C22 C23 C24 C25 -0.9(8) . . . . ?
C23 C24 C25 C20 0.5(8) . . . . ?
C23 C24 C25 C26 179.8(5) . . . . ?
C21 C20 C25 C24 1.6(7) . . . . ?
N3 C20 C25 C24 175.4(4) . . . . ?
C21 C20 C25 C26 -177.7(4) . . . . ?
N3 C20 C25 C26 -3.9(7) . . . . ?
C24 C25 C26 C27 21.6(7) . . . . ?
C20 C25 C26 C27 -159.1(5) . . . . ?
C24 C25 C26 C28 -101.7(6) . . . . ?
C20 C25 C26 C28 77.6(6) . . . . ?
C22 C21 C29 C31 57.9(6) . . . . ?
C20 C21 C29 C31 -123.9(5) . . . . ?
C22 C21 C29 C30 -64.3(6) . . . . ?
C20 C21 C29 C30 113.9(5) . . . . ?
C37 C32 C33 C34 3.9(7) . . . . ?
N4 C32 C33 C34 178.4(5) . . . . ?
C37 C32 C33 C41 -177.9(5) . . . . ?
N4 C32 C33 C41 -3.3(8) . . . . ?
C32 C33 C34 C35 -2.4(9) . . . . ?
C41 C33 C34 C35 179.1(5) . . . . ?
C33 C34 C35 C36 -0.3(9) . . . . ?
C34 C35 C36 C37 1.5(9) . . . . ?
C35 C36 C37 C32 0.1(8) . . . . ?
C35 C36 C37 C38 179.8(5) . . . . ?
C33 C32 C37 C36 -2.8(7) . . . . ?
N4 C32 C37 C36 -177.6(5) . . . . ?
C33 C32 C37 C38 177.5(5) . . . . ?
N4 C32 C37 C38 2.7(7) . . . . ?
C36 C37 C38 C40 58.1(6) . . . . ?
C32 C37 C38 C40 -122.1(6) . . . . ?
C36 C37 C38 C39 -64.3(6) . . . . ?
C32 C37 C38 C39 115.4(5) . . . . ?
C34 C33 C41 C43 -52.5(6) . . . . ?
C32 C33 C41 C43 129.2(5) . . . . ?
C34 C33 C41 C42 66.5(6) . . . . ?
C32 C33 C41 C42 -111.8(6) . . . . ?
C49 C44 C45 C46 -1.9(8) . . . . ?
P1 C44 C45 C46 -175.1(5) . . . . ?
C44 C45 C46 C47 -0.5(9) . . . . ?
C45 C46 C47 C48 1.4(10) . . . . ?
C46 C47 C48 C49 0.0(9) . . . . ?
C45 C44 C49 C48 3.4(8) . . . . ?
P1 C44 C49 C48 175.7(4) . . . . ?
C47 C48 C49 C44 -2.4(8) . . . . ?
C55 C50 C51 C52 2.1(8) . . . . ?
P1 C50 C51 C52 -171.1(4) . . . . ?
C50 C51 C52 C53 -1.9(9) . . . . ?
C51 C52 C53 C54 0.1(9) . . . . ?
C52 C53 C54 C55 1.6(9) . . . . ?
C53 C54 C55 C50 -1.4(9) . . . . ?
C51 C50 C55 C54 -0.4(8) . . . . ?
P1 C50 C55 C54 171.9(4) . . . . ?
C5 C4 N1 C9 -30.7(7) . . . . ?
C3 C4 N1 C9 150.4(5) . . . . ?
C5 C4 N1 C10 89.2(6) . . . . ?
C3 C4 N1 C10 -89.8(5) . . . . ?
C5 C4 N1 Lu1 -150.8(4) . . . . ?
C3 C4 N1 Lu1 30.3(5) . . . . ?
C16 C17 N2 C18 -26.3(7) . . . . ?
C12 C17 N2 C18 153.5(5) . . . . ?
C16 C17 N2 C19 96.3(6) . . . . ?
C12 C17 N2 C19 -83.9(6) . . . . ?
C16 C17 N2 Lu1 -139.8(5) . . . . ?
C12 C17 N2 Lu1 40.0(5) . . . . ?
N4 C1 N3 C20 -177.0(4) . . . . ?
P1 C1 N3 C20 8.1(7) . . . . ?
Lu1 C1 N3 C20 -178.9(5) . . . . ?
N4 C1 N3 Lu1 1.9(4) . . . . ?
P1 C1 N3 Lu1 -173.0(4) . . . . ?
C25 C20 N3 C1 76.6(6) . . . . ?
C21 C20 N3 C1 -109.6(5) . . . . ?
C25 C20 N3 Lu1 -101.6(5) . . . . ?
C21 C20 N3 Lu1 72.1(6) . . . . ?
N3 C1 N4 C32 157.8(4) . . . . ?
P1 C1 N4 C32 -26.4(6) . . . . ?
Lu1 C1 N4 C32 159.6(5) . . . . ?
N3 C1 N4 Lu1 -1.9(4) . . . . ?
P1 C1 N4 Lu1 174.0(2) . . . . ?
C33 C32 N4 C1 110.9(6) . . . . ?
C37 C32 N4 C1 -74.5(6) . . . . ?
C33 C32 N4 Lu1 -102.4(6) . . . . ?
C37 C32 N4 Lu1 72.2(7) . . . . ?
C55 C50 P1 C44 123.3(5) . . . . ?
C51 C50 P1 C44 -64.2(4) . . . . ?
C55 C50 P1 C1 7.3(5) . . . . ?
C51 C50 P1 C1 179.8(4) . . . . ?
C45 C44 P1 C50 138.9(4) . . . . ?
C49 C44 P1 C50 -33.8(5) . . . . ?
C45 C44 P1 C1 -116.8(4) . . . . ?
C49 C44 P1 C1 70.6(5) . . . . ?
N3 C1 P1 C50 87.9(5) . . . . ?
N4 C1 P1 C50 -87.2(4) . . . . ?
N3 C1 P1 C44 -17.8(6) . . . . ?
N4 C1 P1 C44 167.1(3) . . . . ?

_refine_diff_density_max         1.267
_refine_diff_density_min         -2.195
_refine_diff_density_rms         0.145



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

data_mo_220707a_a
_audit_block_doi                 10.5517/ccdc.csd.cc2l67gj
_database_code_depnum_ccdc_archive 'CCDC 2389277'
loop_
_audit_author_name
_audit_author_address
'Jiang Wen'
;Fudan University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-10-07
_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         'C45 H68 Al2 N2 P Y'
_chemical_formula_sum            'C45 H68 Al2 N2 P Y'
_chemical_formula_weight         810.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
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      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                   16.1150(14)
_cell_length_b                   16.9001(16)
_cell_length_c                   19.322(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.186(4)
_cell_angle_gamma                90
_cell_volume                     4872.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    202(2)
_cell_measurement_theta_max      26.419
_cell_measurement_theta_min      2.481
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1617 before and 0.0790 after correction. The Ratio of minimum to maximum transmission is 0.7423. 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    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41269
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.405
_diffrn_ambient_temperature      202.31
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                5959
_reflns_number_total             8614
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.412
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+0.6319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1208
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-H5C
 0.98 with sigma of 0.02
 C5-H5B
 0.98 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C28(H28), C31(H31)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C24(H24), C25(H25), C26(H26), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.46023(2) 0.50311(2) 0.74558(2) 0.02422(10) Uani 1 1 d . . . . .
Al1 Al 0.59457(7) 0.45972(6) 0.67092(6) 0.0317(3) Uani 1 1 d . . . . .
Al2 Al 0.59978(8) 0.54644(7) 0.90130(6) 0.0372(3) Uani 1 1 d . . . . .
C1 C 0.4925(3) 0.5427(2) 0.6320(2) 0.0302(8) Uani 1 1 d . . . . .
C2 C 0.5533(3) 0.3841(2) 0.7357(3) 0.0376(9) Uani 1 1 d . . . . .
C3 C 0.5996(3) 0.3997(2) 0.5860(2) 0.0462(10) Uani 1 1 d . . . . .
H3A H 0.585108 0.434705 0.542587 0.069 Uiso 1 1 calc GR . . . .
H3B H 0.556174 0.356250 0.574117 0.069 Uiso 1 1 calc GR . . . .
H3C H 0.660005 0.378120 0.598807 0.069 Uiso 1 1 calc GR . . . .
C4 C 0.7072(3) 0.5171(2) 0.7221(2) 0.0461(10) Uani 1 1 d . . . . .
H4A H 0.757110 0.479513 0.739005 0.069 Uiso 1 1 calc GR . . . .
H4B H 0.703937 0.545337 0.765375 0.069 Uiso 1 1 calc GR . . . .
H4C H 0.716637 0.555245 0.687589 0.069 Uiso 1 1 calc GR . . . .
C5 C 0.4914(3) 0.4696(2) 0.8813(2) 0.0377(9) Uani 1 1 d D . . . .
C6 C 0.5571(3) 0.6223(2) 0.8110(2) 0.0374(9) Uani 1 1 d . . . . .
C7 C 0.6232(3) 0.6070(3) 0.9937(2) 0.0548(12) Uani 1 1 d . . . . .
H7A H 0.643619 0.570975 1.036609 0.082 Uiso 1 1 calc GR . . . .
H7B H 0.567978 0.633399 0.991189 0.082 Uiso 1 1 calc GR . . . .
H7C H 0.669545 0.646708 0.999262 0.082 Uiso 1 1 calc GR . . . .
C8 C 0.7058(3) 0.4826(2) 0.9095(2) 0.0542(12) Uani 1 1 d . . . . .
H8A H 0.758554 0.516963 0.923156 0.081 Uiso 1 1 calc GR . . . .
H8B H 0.695617 0.457168 0.861354 0.081 Uiso 1 1 calc GR . . . .
H8C H 0.715838 0.441922 0.947963 0.081 Uiso 1 1 calc GR . . . .
C9 C 0.2732(2) 0.50269(17) 0.68812(16) 0.0223(7) Uani 1 1 d . . . . .
C10 C 0.2833(2) 0.64636(17) 0.71225(19) 0.0254(8) Uani 1 1 d . . . . .
C11 C 0.2648(2) 0.69519(17) 0.64891(19) 0.0258(8) Uani 1 1 d . . . . .
C12 C 0.2282(2) 0.76941(19) 0.6497(2) 0.0351(9) Uani 1 1 d . . . . .
H12 H 0.213063 0.802101 0.606666 0.042 Uiso 1 1 calc R . . . .
C13 C 0.2131(2) 0.79706(19) 0.7112(2) 0.0394(10) Uani 1 1 d . . . . .
H13 H 0.186635 0.847518 0.709988 0.047 Uiso 1 1 calc R . . . .
C14 C 0.2369(2) 0.75082(19) 0.7740(2) 0.0356(9) Uani 1 1 d . . . . .
H14 H 0.228920 0.770838 0.817025 0.043 Uiso 1 1 calc R . . . .
C15 C 0.2725(2) 0.67513(18) 0.77642(19) 0.0296(8) Uani 1 1 d . . . . .
C16 C 0.3004(3) 0.6290(2) 0.8494(2) 0.0381(9) Uani 1 1 d . . . . .
H16 H 0.311781 0.573107 0.838592 0.046 Uiso 1 1 calc R . . . .
C17 C 0.2292(3) 0.6275(2) 0.8842(2) 0.0527(11) Uani 1 1 d . . . . .
H17A H 0.222897 0.680628 0.902027 0.079 Uiso 1 1 calc GR . . . .
H17B H 0.247589 0.590432 0.926313 0.079 Uiso 1 1 calc GR . . . .
H17C H 0.171764 0.610593 0.846575 0.079 Uiso 1 1 calc GR . . . .
C18 C 0.3886(3) 0.6625(2) 0.9056(2) 0.0537(12) Uani 1 1 d . . . . .
H18A H 0.434362 0.661296 0.883707 0.081 Uiso 1 1 calc GR . . . .
H18B H 0.408478 0.630382 0.951248 0.081 Uiso 1 1 calc GR . . . .
H18C H 0.379265 0.717213 0.917904 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.2928(2) 0.67390(19) 0.58466(19) 0.0304(8) Uani 1 1 d . . . . .
H19 H 0.311820 0.617169 0.590587 0.036 Uiso 1 1 calc R . . . .
C20 C 0.2196(3) 0.6838(3) 0.5070(2) 0.0539(11) Uani 1 1 d . . . . .
H20A H 0.169633 0.648120 0.501804 0.081 Uiso 1 1 calc GR . . . .
H20B H 0.243957 0.671015 0.468959 0.081 Uiso 1 1 calc GR . . . .
H20C H 0.198204 0.738632 0.500524 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.3736(3) 0.7241(2) 0.5897(2) 0.0471(10) Uani 1 1 d . . . . .
H21A H 0.355154 0.779439 0.579074 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.397666 0.705061 0.553094 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.419813 0.719860 0.640069 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.2855(2) 0.36377(17) 0.66038(18) 0.0243(7) Uani 1 1 d . . . . .
C23 C 0.2665(2) 0.35344(19) 0.58328(19) 0.0287(8) Uani 1 1 d . . . . .
C24 C 0.2357(2) 0.27965(19) 0.5516(2) 0.0351(9) Uani 1 1 d . . . . .
H24 H 0.224952 0.271113 0.500378 0.042 Uiso 1 1 calc R . . . .
C25 C 0.2204(2) 0.2187(2) 0.5930(2) 0.0381(10) Uani 1 1 d . . . . .
H25 H 0.197128 0.169594 0.569705 0.046 Uiso 1 1 calc R . . . .
C26 C 0.2388(2) 0.22922(19) 0.6677(2) 0.0341(9) Uani 1 1 d . . . . .
H26 H 0.228535 0.186906 0.695827 0.041 Uiso 1 1 calc R . . . .
C27 C 0.2723(2) 0.30069(17) 0.70326(19) 0.0275(8) Uani 1 1 d . . . . .
C28 C 0.2978(2) 0.30596(18) 0.78696(19) 0.0303(8) Uani 1 1 d . . . . .
H28 H 0.302257 0.363221 0.800943 0.036 Uiso 1 1 calc R . . . .
C29 C 0.3906(2) 0.2681(2) 0.8273(2) 0.0388(9) Uani 1 1 d . . . . .
H29A H 0.386163 0.210688 0.819735 0.058 Uiso 1 1 calc GR . . . .
H29B H 0.411627 0.279765 0.880886 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.433090 0.289798 0.806971 0.058 Uiso 1 1 calc GR . . . .
C30 C 0.2297(3) 0.2674(2) 0.8138(2) 0.0422(10) Uani 1 1 d . . . . .
H30A H 0.169263 0.285455 0.782594 0.063 Uiso 1 1 calc GR . . . .
H30B H 0.242964 0.282269 0.865912 0.063 Uiso 1 1 calc GR . . . .
H30C H 0.232973 0.209752 0.810064 0.063 Uiso 1 1 calc GR . . . .
C31 C 0.2824(3) 0.4163(2) 0.53397(19) 0.0366(9) Uani 1 1 d . . . . .
H31 H 0.301931 0.465647 0.564383 0.044 Uiso 1 1 calc R . . . .
C32 C 0.1984(3) 0.4360(2) 0.4654(2) 0.0501(11) Uani 1 1 d . . . . .
H32A H 0.181083 0.389959 0.432171 0.075 Uiso 1 1 calc GR . . . .
H32B H 0.210933 0.480849 0.438622 0.075 Uiso 1 1 calc GR . . . .
H32C H 0.149351 0.449926 0.481410 0.075 Uiso 1 1 calc GR . . . .
C33 C 0.3588(3) 0.3903(3) 0.5100(3) 0.0591(12) Uani 1 1 d . . . . .
H33A H 0.410939 0.375156 0.554282 0.089 Uiso 1 1 calc GR . . . .
H33B H 0.375040 0.434183 0.484445 0.089 Uiso 1 1 calc GR . . . .
H33C H 0.339178 0.345003 0.476065 0.089 Uiso 1 1 calc GR . . . .
C34 C 0.1122(2) 0.44460(18) 0.7064(2) 0.0313(8) Uani 1 1 d . . . . .
C35 C 0.0302(3) 0.4059(2) 0.6797(2) 0.0495(11) Uani 1 1 d . . . . .
H35 H 0.001769 0.396507 0.627527 0.059 Uiso 1 1 calc R . . . .
C36 C -0.0112(3) 0.3808(3) 0.7261(3) 0.0615(13) Uani 1 1 d . . . . .
H36 H -0.067417 0.354558 0.706124 0.074 Uiso 1 1 calc R . . . .
C37 C 0.0292(3) 0.3938(2) 0.8015(3) 0.0550(12) Uani 1 1 d . . . . .
H37 H 0.000279 0.377739 0.833819 0.066 Uiso 1 1 calc R . . . .
C38 C 0.1124(3) 0.4305(2) 0.8307(2) 0.0482(11) Uani 1 1 d . . . . .
H38 H 0.141274 0.438570 0.883083 0.058 Uiso 1 1 calc R . . . .
C39 C 0.1528(3) 0.4553(2) 0.7826(2) 0.0366(9) Uani 1 1 d . . . . .
H39 H 0.209780 0.480243 0.802560 0.044 Uiso 1 1 calc R . . . .
C40 C 0.0864(2) 0.58146(18) 0.62022(19) 0.0287(8) Uani 1 1 d . . . . .
C41 C 0.0670(2) 0.6234(2) 0.6741(2) 0.0357(9) Uani 1 1 d . . . . .
H41 H 0.090304 0.605985 0.724621 0.043 Uiso 1 1 calc R . . . .
C42 C 0.0138(3) 0.6906(2) 0.6545(2) 0.0445(10) Uani 1 1 d . . . . .
H42 H 0.001248 0.719198 0.691723 0.053 Uiso 1 1 calc R . . . .
C43 C -0.0210(3) 0.7160(2) 0.5816(2) 0.0472(11) Uani 1 1 d . . . . .
H43 H -0.055452 0.763160 0.568872 0.057 Uiso 1 1 calc R . . . .
C44 C -0.0058(3) 0.6731(2) 0.5274(2) 0.0478(11) Uani 1 1 d . . . . .
H44 H -0.031529 0.689420 0.476627 0.057 Uiso 1 1 calc R . . . .
C45 C 0.0472(2) 0.6061(2) 0.5468(2) 0.0362(9) Uani 1 1 d . . . . .
H45 H 0.056978 0.576414 0.508839 0.043 Uiso 1 1 calc R . . . .
N1 N 0.32340(17) 0.43765(14) 0.69579(14) 0.0229(6) Uani 1 1 d . . . . .
N2 N 0.32192(17) 0.56844(14) 0.71365(14) 0.0229(6) Uani 1 1 d . . . . .
P1 P 0.14842(6) 0.48780(5) 0.63553(5) 0.0273(2) Uani 1 1 d . . . . .
H2A H 0.498(3) 0.364(2) 0.718(2) 0.037(11) Uiso 1 1 d . . . . .
H6A H 0.591(3) 0.670(2) 0.839(2) 0.055(12) Uiso 1 1 d . . . . .
H1A H 0.427(3) 0.526(2) 0.598(3) 0.072(14) Uiso 1 1 d . . . . .
H6B H 0.494(3) 0.639(2) 0.787(2) 0.061(13) Uiso 1 1 d . . . . .
H2B H 0.595(3) 0.349(3) 0.735(2) 0.071(15) Uiso 1 1 d . . . . .
H1B H 0.482(2) 0.591(2) 0.650(2) 0.043(11) Uiso 1 1 d . . . . .
H1C H 0.514(3) 0.557(2) 0.600(2) 0.059(14) Uiso 1 1 d . . . . .
H2C H 0.573(3) 0.390(2) 0.788(3) 0.055(13) Uiso 1 1 d . . . . .
H6C H 0.582(3) 0.620(2) 0.774(3) 0.058(13) Uiso 1 1 d . . . . .
H5A H 0.479(3) 0.414(2) 0.861(2) 0.064(13) Uiso 1 1 d . . . . .
H5B H 0.4273(16) 0.482(3) 0.866(3) 0.11(2) Uiso 1 1 d D . . . .
H5C H 0.503(4) 0.464(3) 0.9336(13) 0.11(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Al1 3.1086(12) . ?
Y1 Al2 3.0880(11) . ?
Y1 C1 2.528(4) . ?
Y1 C2 2.558(4) . ?
Y1 C5 2.541(4) . ?
Y1 C6 2.570(4) . ?
Y1 C9 2.791(3) . ?
Y1 N1 2.326(3) . ?
Y1 N2 2.351(3) . ?
Y1 H2A 2.54(3) . ?
Y1 H6B 2.42(4) . ?
Y1 H1B 2.50(4) . ?
Y1 H2C 2.55(4) . ?
Y1 H5B 2.60(6) . ?
Al1 C1 2.074(4) . ?
Al1 C2 2.066(4) . ?
Al1 C3 1.956(4) . ?
Al1 C4 1.964(4) . ?
Al2 C5 2.092(4) . ?
Al2 C6 2.063(4) . ?
Al2 C7 1.966(4) . ?
Al2 C8 1.976(4) . ?
C1 H1A 1.05(5) . ?
C1 H1B 0.94(4) . ?
C1 H1C 0.85(5) . ?
C2 H2A 0.89(4) . ?
C2 H2B 0.91(5) . ?
C2 H2C 0.95(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 1.01(4) . ?
C5 H5B 0.98(2) . ?
C5 H5C 0.96(2) . ?
C6 H6A 1.01(4) . ?
C6 H6B 0.98(4) . ?
C6 H6C 0.94(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.340(4) . ?
C9 N2 1.343(4) . ?
C9 P1 1.896(3) . ?
C10 C11 1.411(4) . ?
C10 C15 1.403(5) . ?
C10 N2 1.452(4) . ?
C11 C12 1.389(4) . ?
C11 C19 1.515(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(4) . ?
C15 C16 1.523(5) . ?
C16 H16 1.0000 . ?
C16 C17 1.533(5) . ?
C16 C18 1.534(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.527(5) . ?
C19 C21 1.526(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.414(5) . ?
C22 C27 1.415(4) . ?
C22 N1 1.444(4) . ?
C23 C24 1.395(4) . ?
C23 C31 1.512(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(4) . ?
C27 C28 1.513(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.540(5) . ?
C28 C30 1.526(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.532(5) . ?
C31 C33 1.533(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.387(5) . ?
C34 C39 1.379(5) . ?
C34 P1 1.830(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.371(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(5) . ?
C40 C45 1.381(5) . ?
C40 P1 1.836(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(5) . ?
C45 H45 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Al1 Y1 H2A 54.5(9) . . ?
Al1 Y1 H6B 105.4(10) . . ?
Al1 Y1 H1B 58.8(9) . . ?
Al1 Y1 H2C 55.8(10) . . ?
Al1 Y1 H5B 142.7(7) . . ?
Al2 Y1 Al1 97.44(3) . . ?
Al2 Y1 H2A 106.2(8) . . ?
Al2 Y1 H6B 57.4(10) . . ?
Al2 Y1 H1B 108.8(8) . . ?
Al2 Y1 H2C 72.3(10) . . ?
Al2 Y1 H5B 58.7(8) . . ?
C1 Y1 Al1 41.61(9) . . ?
C1 Y1 Al2 118.05(9) . . ?
C1 Y1 C2 79.89(13) . . ?
C1 Y1 C5 158.35(13) . . ?
C1 Y1 C6 86.21(13) . . ?
C1 Y1 C9 101.56(11) . . ?
C1 Y1 H2A 85.4(8) . . ?
C1 Y1 H6B 86.7(10) . . ?
C1 Y1 H1B 21.4(9) . . ?
C1 Y1 H2C 97.2(10) . . ?
C1 Y1 H5B 172.7(11) . . ?
C2 Y1 Al1 41.35(10) . . ?
C2 Y1 Al2 91.58(11) . . ?
C2 Y1 C6 112.87(15) . . ?
C2 Y1 C9 122.93(12) . . ?
C2 Y1 H2A 20.1(8) . . ?
C2 Y1 H6B 134.6(11) . . ?
C2 Y1 H1B 99.5(9) . . ?
C2 Y1 H2C 21.4(10) . . ?
C2 Y1 H5B 106.3(9) . . ?
C5 Y1 Al1 121.72(10) . . ?
C5 Y1 Al2 42.26(9) . . ?
C5 Y1 C2 90.54(14) . . ?
C5 Y1 C6 79.65(13) . . ?
C5 Y1 C9 99.94(12) . . ?
C5 Y1 H2A 92.3(8) . . ?
C5 Y1 H6B 86.4(10) . . ?
C5 Y1 H1B 150.1(9) . . ?
C5 Y1 H2C 70.1(10) . . ?
C5 Y1 H5B 22.0(5) . . ?
C6 Y1 Al1 90.75(11) . . ?
C6 Y1 Al2 41.51(9) . . ?
C6 Y1 C9 124.19(12) . . ?
C6 Y1 H2A 132.9(9) . . ?
C6 Y1 H6B 22.3(10) . . ?
C6 Y1 H1B 70.5(9) . . ?
C6 Y1 H2C 101.7(9) . . ?
C6 Y1 H5B 87.8(11) . . ?
C9 Y1 Al1 130.66(7) . . ?
C9 Y1 Al2 131.90(7) . . ?
C9 Y1 H2A 102.9(9) . . ?
C9 Y1 H6B 102.2(11) . . ?
C9 Y1 H1B 98.1(8) . . ?
C9 Y1 H2C 131.0(9) . . ?
C9 Y1 H5B 78.5(6) . . ?
N1 Y1 Al1 114.42(7) . . ?
N1 Y1 Al2 138.04(7) . . ?
N1 Y1 C1 103.90(11) . . ?
N1 Y1 C2 94.93(12) . . ?
N1 Y1 C5 96.19(11) . . ?
N1 Y1 C6 151.81(13) . . ?
N1 Y1 C9 28.54(8) . . ?
N1 Y1 N2 57.19(9) . . ?
N1 Y1 H2A 74.8(9) . . ?
N1 Y1 H6B 130.5(11) . . ?
N1 Y1 H1B 110.8(8) . . ?
N1 Y1 H2C 102.9(9) . . ?
N1 Y1 H5B 79.7(9) . . ?
N2 Y1 Al1 138.26(7) . . ?
N2 Y1 Al2 114.44(7) . . ?
N2 Y1 C1 97.65(11) . . ?
N2 Y1 C2 150.89(13) . . ?
N2 Y1 C5 99.99(12) . . ?
N2 Y1 C6 95.77(12) . . ?
N2 Y1 C9 28.67(8) . . ?
N2 Y1 H2A 131.3(9) . . ?
N2 Y1 H6B 73.6(11) . . ?
N2 Y1 H1B 84.8(9) . . ?
N2 Y1 H2C 157.7(9) . . ?
N2 Y1 H5B 78.9(6) . . ?
H2A Y1 H6B 154.7(15) . . ?
H2A Y1 H1B 106.7(12) . . ?
H2A Y1 H2C 34.2(11) . . ?
H2A Y1 H5B 101.7(13) . . ?
H6B Y1 H1B 66.5(13) . . ?
H6B Y1 H2C 123.9(14) . . ?
H6B Y1 H5B 86.2(15) . . ?
H1B Y1 H2C 113.9(13) . . ?
H1B Y1 H5B 151.3(14) . . ?
H2C Y1 H5B 88.0(13) . . ?
C1 Al1 Y1 54.02(12) . . ?
C2 Al1 Y1 54.89(12) . . ?
C2 Al1 C1 104.14(17) . . ?
C3 Al1 Y1 140.18(13) . . ?
C3 Al1 C1 108.96(17) . . ?
C3 Al1 C2 108.18(18) . . ?
C3 Al1 C4 110.84(19) . . ?
C4 Al1 Y1 108.81(13) . . ?
C4 Al1 C1 107.71(16) . . ?
C4 Al1 C2 116.62(19) . . ?
C5 Al2 Y1 54.77(11) . . ?
C6 Al2 Y1 55.67(11) . . ?
C6 Al2 C5 103.98(17) . . ?
C7 Al2 Y1 145.81(14) . . ?
C7 Al2 C5 110.53(18) . . ?
C7 Al2 C6 109.41(18) . . ?
C7 Al2 C8 110.37(19) . . ?
C8 Al2 Y1 103.77(13) . . ?
C8 Al2 C5 108.21(18) . . ?
C8 Al2 C6 114.2(2) . . ?
Y1 C1 H1A 89(3) . . ?
Y1 C1 H1B 78(2) . . ?
Y1 C1 H1C 168(3) . . ?
Al1 C1 Y1 84.37(13) . . ?
Al1 C1 H1A 121(2) . . ?
Al1 C1 H1B 134(2) . . ?
Al1 C1 H1C 88(3) . . ?
H1A C1 H1B 101(3) . . ?
H1A C1 H1C 103(4) . . ?
H1B C1 H1C 101(3) . . ?
Y1 C2 H2A 79(2) . . ?
Y1 C2 H2B 169(3) . . ?
Y1 C2 H2C 79(2) . . ?
Al1 C2 Y1 83.76(14) . . ?
Al1 C2 H2A 121(2) . . ?
Al1 C2 H2B 89(3) . . ?
Al1 C2 H2C 122(2) . . ?
H2A C2 H2B 112(4) . . ?
H2A C2 H2C 109(3) . . ?
H2B C2 H2C 98(4) . . ?
Al1 C3 H3A 109.5 . . ?
Al1 C3 H3B 109.5 . . ?
Al1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al1 C4 H4A 109.5 . . ?
Al1 C4 H4B 109.5 . . ?
Al1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Y1 C5 H5A 83(2) . . ?
Y1 C5 H5B 82(4) . . ?
Y1 C5 H5C 173(3) . . ?
Al2 C5 Y1 82.97(13) . . ?
Al2 C5 H5A 132(2) . . ?
Al2 C5 H5B 130(3) . . ?
Al2 C5 H5C 93(3) . . ?
H5A C5 H5B 93(4) . . ?
H5A C5 H5C 104(4) . . ?
H5B C5 H5C 96(5) . . ?
Y1 C6 H6A 175(2) . . ?
Y1 C6 H6B 70(2) . . ?
Y1 C6 H6C 87(2) . . ?
Al2 C6 Y1 82.82(13) . . ?
Al2 C6 H6A 96(2) . . ?
Al2 C6 H6B 122(2) . . ?
Al2 C6 H6C 120(3) . . ?
H6A C6 H6B 106(3) . . ?
H6A C6 H6C 98(3) . . ?
H6B C6 H6C 109(3) . . ?
Al2 C7 H7A 109.5 . . ?
Al2 C7 H7B 109.5 . . ?
Al2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Al2 C8 H8A 109.5 . . ?
Al2 C8 H8B 109.5 . . ?
Al2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 Y1 56.05(16) . . ?
N1 C9 N2 113.1(3) . . ?
N1 C9 P1 115.1(2) . . ?
N2 C9 Y1 57.15(16) . . ?
N2 C9 P1 131.4(2) . . ?
P1 C9 Y1 168.75(15) . . ?
C11 C10 N2 119.7(3) . . ?
C15 C10 C11 120.5(3) . . ?
C15 C10 N2 119.6(3) . . ?
C10 C11 C19 122.7(3) . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 C19 118.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C16 123.3(3) . . ?
C14 C15 C10 118.4(3) . . ?
C14 C15 C16 118.3(3) . . ?
C15 C16 H16 107.6 . . ?
C15 C16 C17 114.0(3) . . ?
C15 C16 C18 109.8(3) . . ?
C17 C16 H16 107.6 . . ?
C17 C16 C18 110.0(3) . . ?
C18 C16 H16 107.6 . . ?
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 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19 107.9 . . ?
C11 C19 C20 114.9(3) . . ?
C11 C19 C21 109.1(3) . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C21 C19 C20 109.0(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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.2(3) . . ?
C23 C22 N1 119.4(3) . . ?
C27 C22 N1 120.3(3) . . ?
C22 C23 C31 123.8(3) . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 C31 118.0(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C28 122.8(3) . . ?
C26 C27 C22 118.7(3) . . ?
C26 C27 C28 118.4(3) . . ?
C27 C28 H28 108.0 . . ?
C27 C28 C29 109.6(3) . . ?
C27 C28 C30 113.5(3) . . ?
C29 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C30 C28 C29 109.7(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 H31 107.8 . . ?
C23 C31 C32 113.1(3) . . ?
C23 C31 C33 109.6(3) . . ?
C32 C31 H31 107.8 . . ?
C32 C31 C33 110.4(3) . . ?
C33 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 P1 116.0(3) . . ?
C39 C34 C35 117.3(4) . . ?
C39 C34 P1 126.1(3) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.2(4) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
C34 C39 C38 121.6(4) . . ?
C34 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C41 C40 P1 125.6(3) . . ?
C45 C40 C41 118.1(3) . . ?
C45 C40 P1 115.8(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.7(4) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 121.5(4) . . ?
C40 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C9 N1 Y1 95.41(18) . . ?
C9 N1 C22 121.8(3) . . ?
C22 N1 Y1 140.6(2) . . ?
C9 N2 Y1 94.19(18) . . ?
C9 N2 C10 123.8(3) . . ?
C10 N2 Y1 142.0(2) . . ?
C34 P1 C9 103.01(15) . . ?
C34 P1 C40 98.99(16) . . ?
C40 P1 C9 112.02(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 0.000 0.000 0.500 326.7 56.8 toluene
2 0.000 0.500 0.000 326.7 56.8 toluene


_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_ga_210428b_a
_audit_block_doi                 10.5517/ccdc.csd.cc2l67jl
_database_code_depnum_ccdc_archive 'CCDC 2389279'
loop_
_audit_author_name
_audit_author_address
'Jiang Wen'
;Fudan University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-10-07
_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         'C55 H68 N4 P Y'
_chemical_formula_sum            'C55 H68 N4 P Y'
_chemical_formula_weight         905.01
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4641 1.6216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5692(14)
_cell_length_b                   18.5082(16)
_cell_length_c                   16.5373(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.688(4)
_cell_angle_gamma                90
_cell_volume                     4722.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.00
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.2557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1781 before and 0.1037 after correction.
The Ratio of minimum to maximum transmission is 0.3404.
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    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53122
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.999
_diffrn_reflns_theta_max         52.999
_diffrn_reflns_theta_min         3.133
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7162
_reflns_number_total             8349
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.002
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.043
_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)+(0.0631P)²+1.3242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1178
_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), C38(H38), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16), C17(H17),
 C22(H22), C23(H23), C24(H24), C34(H34), C35(H35), C36(H36), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
2.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C18(H18a,H18b,H18c), C19(H19a,H19b,
 H19c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C31(H31a,
 H31b,H31c), C39(H39a,H39b,H39c), C40(H40a,H40b,H40c), C42(H42a,H42b,H42c),
 C43(H43a,H43b,H43c)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.20587(2) 0.86774(2) 0.43522(2) 0.02147(10) Uani 1 1 d . . . . .
C1 C 0.29590(15) 0.75439(12) 0.53017(15) 0.0208(5) Uani 1 1 d . . . . .
C2 C 0.06169(18) 0.89832(15) 0.46726(18) 0.0323(6) Uani 1 1 d . . . . .
H2A H 0.034740 0.938181 0.432871 0.039 Uiso 1 1 calc R . . . .
H2B H 0.022429 0.856018 0.463226 0.039 Uiso 1 1 calc R . . . .
C3 C 0.08790(17) 0.92084(14) 0.55203(17) 0.0299(6) Uani 1 1 d . . . . .
C4 C 0.04905(19) 0.89557(15) 0.61844(19) 0.0347(6) Uani 1 1 d . . . . .
H4 H 0.004075 0.860667 0.609133 0.042 Uiso 1 1 calc R . . . .
C5 C 0.0744(2) 0.92010(16) 0.69736(19) 0.0388(7) Uani 1 1 d . . . . .
H5 H 0.045994 0.902679 0.740847 0.047 Uiso 1 1 calc R . . . .
C6 C 0.1407(2) 0.96961(17) 0.71288(19) 0.0409(7) Uani 1 1 d . . . . .
H6 H 0.156883 0.987424 0.766635 0.049 Uiso 1 1 calc R . . . .
C7 C 0.1834(2) 0.99312(15) 0.64990(18) 0.0358(7) Uani 1 1 d . . . . .
H7 H 0.229858 1.026493 0.660755 0.043 Uiso 1 1 calc R . . . .
C8 C 0.15916(18) 0.96852(14) 0.57056(17) 0.0300(6) Uani 1 1 d . . . . .
C9 C 0.1583(2) 1.05115(15) 0.45640(19) 0.0367(7) Uani 1 1 d . . . . .
H9A H 0.096906 1.038917 0.442293 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.184021 1.060038 0.406363 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.163769 1.094679 0.490442 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.29561(19) 1.01029(15) 0.52440(19) 0.0351(7) Uani 1 1 d . . . . .
H10A H 0.299334 1.054282 0.557658 0.053 Uiso 1 1 calc GR . . . .
H10B H 0.322174 1.018988 0.474801 0.053 Uiso 1 1 calc GR . . . .
H10C H 0.326306 0.970929 0.555675 0.053 Uiso 1 1 calc GR . . . .
C11 C 0.27157(18) 0.93166(15) 0.33025(18) 0.0298(6) Uani 1 1 d . . . . .
C12 C 0.25891(17) 0.88962(14) 0.25362(16) 0.0279(6) Uani 1 1 d . . . . .
C13 C 0.18240(17) 0.84945(14) 0.23255(16) 0.0274(6) Uani 1 1 d . . . . .
C14 C 0.1678(2) 0.80930(16) 0.16146(18) 0.0364(7) Uani 1 1 d . . . . .
H14 H 0.114474 0.784387 0.147844 0.044 Uiso 1 1 calc R . . . .
C15 C 0.2307(2) 0.80552(18) 0.11046(19) 0.0424(7) Uani 1 1 d . . . . .
H15 H 0.221546 0.777493 0.061947 0.051 Uiso 1 1 calc R . . . .
C16 C 0.3077(2) 0.84304(18) 0.13071(19) 0.0410(7) Uani 1 1 d . . . . .
H16 H 0.351539 0.840394 0.096054 0.049 Uiso 1 1 calc R . . . .
C17 C 0.32093(18) 0.88409(15) 0.20060(18) 0.0326(6) Uani 1 1 d . . . . .
H17 H 0.374087 0.909466 0.213088 0.039 Uiso 1 1 calc R . . . .
C18 C 0.06636(18) 0.78572(15) 0.29115(18) 0.0332(6) Uani 1 1 d . . . . .
H18A H 0.029116 0.780615 0.238794 0.050 Uiso 1 1 calc GR . . . .
H18B H 0.030313 0.788591 0.335297 0.050 Uiso 1 1 calc GR . . . .
H18C H 0.104960 0.743821 0.299938 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.05902(18) 0.91376(16) 0.26737(18) 0.0346(6) Uani 1 1 d . . . . .
H19A H 0.092354 0.958761 0.268721 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.016676 0.917011 0.306051 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.028649 0.906035 0.212223 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.18307(16) 0.67499(13) 0.45887(16) 0.0227(5) Uani 1 1 d . . . . .
C21 C 0.22027(17) 0.62578(13) 0.40697(17) 0.0253(6) Uani 1 1 d . . . . .
C22 C 0.17685(18) 0.56153(14) 0.38496(18) 0.0316(6) Uani 1 1 d . . . . .
H22 H 0.201206 0.528558 0.350310 0.038 Uiso 1 1 calc R . . . .
C23 C 0.09911(19) 0.54447(15) 0.41227(19) 0.0353(7) Uani 1 1 d . . . . .
H23 H 0.071191 0.499813 0.397616 0.042 Uiso 1 1 calc R . . . .
C24 C 0.06273(18) 0.59284(14) 0.46083(18) 0.0322(6) Uani 1 1 d . . . . .
H24 H 0.009250 0.581150 0.479372 0.039 Uiso 1 1 calc R . . . .
C25 C 0.10264(16) 0.65905(14) 0.48369(16) 0.0260(6) Uani 1 1 d . . . . .
C26 C 0.05437(17) 0.70936(14) 0.53528(17) 0.0289(6) Uani 1 1 d . . . . .
H26 H 0.087335 0.755739 0.543447 0.035 Uiso 1 1 calc R . . . .
C27 C 0.04691(19) 0.67661(17) 0.61920(18) 0.0370(7) Uani 1 1 d . . . . .
H27A H 0.016876 0.710634 0.651145 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.105012 0.666902 0.647850 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.014071 0.631355 0.612254 0.055 Uiso 1 1 calc GR . . . .
C28 C -0.03645(17) 0.72590(16) 0.49100(19) 0.0343(6) Uani 1 1 d . . . . .
H28A H -0.031709 0.745269 0.436620 0.051 Uiso 1 1 calc GR . . . .
H28B H -0.064783 0.761573 0.522340 0.051 Uiso 1 1 calc GR . . . .
H28C H -0.070896 0.681417 0.485731 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.30479(18) 0.64163(14) 0.37483(18) 0.0283(6) Uani 1 1 d . . . . .
H29 H 0.344647 0.664578 0.420024 0.034 Uiso 1 1 calc R . . . .
C30 C 0.3501(2) 0.57394(16) 0.3477(2) 0.0395(7) Uani 1 1 d . . . . .
H30A H 0.353973 0.537492 0.390983 0.059 Uiso 1 1 calc GR . . . .
H30B H 0.408594 0.586643 0.336693 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.316839 0.554453 0.297966 0.059 Uiso 1 1 calc GR . . . .
C31 C 0.2914(2) 0.69539(17) 0.30442(19) 0.0395(7) Uani 1 1 d . . . . .
H31A H 0.251347 0.674811 0.259530 0.059 Uiso 1 1 calc GR . . . .
H31B H 0.347109 0.705622 0.285478 0.059 Uiso 1 1 calc GR . . . .
H31C H 0.266958 0.740286 0.322999 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.41587(16) 0.83939(13) 0.56651(16) 0.0243(5) Uani 1 1 d . . . . .
C33 C 0.47962(16) 0.82516(13) 0.51576(17) 0.0276(6) Uani 1 1 d . . . . .
C34 C 0.56609(18) 0.84275(15) 0.54221(19) 0.0343(6) Uani 1 1 d . . . . .
H34 H 0.608847 0.832396 0.507914 0.041 Uiso 1 1 calc R . . . .
C35 C 0.59072(19) 0.87477(16) 0.6169(2) 0.0404(8) Uani 1 1 d . . . . .
H35 H 0.649889 0.885721 0.634472 0.048 Uiso 1 1 calc R . . . .
C36 C 0.52869(19) 0.89053(16) 0.66532(19) 0.0361(7) Uani 1 1 d . . . . .
H36 H 0.545876 0.912981 0.716592 0.043 Uiso 1 1 calc R . . . .
C37 C 0.44075(18) 0.87493(13) 0.64244(18) 0.0287(6) Uani 1 1 d . . . . .
C38 C 0.38128(18) 0.89738(14) 0.70296(17) 0.0303(6) Uani 1 1 d . . . . .
H38 H 0.319827 0.889419 0.678183 0.036 Uiso 1 1 calc R . . . .
C39 C 0.3993(2) 0.85322(16) 0.78204(19) 0.0365(7) Uani 1 1 d . . . . .
H39A H 0.394179 0.801585 0.769138 0.055 Uiso 1 1 calc GR . . . .
H39B H 0.357097 0.866254 0.818592 0.055 Uiso 1 1 calc GR . . . .
H39C H 0.457943 0.863625 0.808860 0.055 Uiso 1 1 calc GR . . . .
C40 C 0.3935(2) 0.97806(15) 0.7274(2) 0.0406(7) Uani 1 1 d . . . . .
H40A H 0.450209 0.984619 0.760219 0.061 Uiso 1 1 calc GR . . . .
H40B H 0.347756 0.992638 0.759444 0.061 Uiso 1 1 calc GR . . . .
H40C H 0.390189 1.007856 0.678145 0.061 Uiso 1 1 calc GR . . . .
C41 C 0.46173(17) 0.79034(15) 0.43194(18) 0.0324(6) Uani 1 1 d . . . . .
H41 H 0.397995 0.781263 0.419733 0.039 Uiso 1 1 calc R . . . .
C42 C 0.50862(19) 0.71757(17) 0.4306(2) 0.0424(7) Uani 1 1 d . . . . .
H42A H 0.571343 0.725287 0.442068 0.064 Uiso 1 1 calc GR . . . .
H42B H 0.494491 0.695265 0.376761 0.064 Uiso 1 1 calc GR . . . .
H42C H 0.489987 0.685660 0.472274 0.064 Uiso 1 1 calc GR . . . .
C43 C 0.4882(2) 0.84009(19) 0.3655(2) 0.0448(8) Uani 1 1 d . . . . .
H43A H 0.460032 0.887192 0.368444 0.067 Uiso 1 1 calc GR . . . .
H43B H 0.470227 0.818481 0.311758 0.067 Uiso 1 1 calc GR . . . .
H43C H 0.551254 0.846428 0.373648 0.067 Uiso 1 1 calc GR . . . .
C44 C 0.29780(16) 0.70555(13) 0.69250(16) 0.0245(5) Uani 1 1 d . . . . .
C45 C 0.32722(18) 0.66549(14) 0.76266(17) 0.0312(6) Uani 1 1 d . . . . .
H45 H 0.369777 0.629047 0.760249 0.037 Uiso 1 1 calc R . . . .
C46 C 0.2952(2) 0.67827(16) 0.83506(19) 0.0381(7) Uani 1 1 d . . . . .
H46 H 0.316274 0.650931 0.882191 0.046 Uiso 1 1 calc R . . . .
C47 C 0.2328(2) 0.73058(17) 0.83957(19) 0.0397(7) Uani 1 1 d . . . . .
H47 H 0.211360 0.739821 0.889738 0.048 Uiso 1 1 calc R . . . .
C48 C 0.20164(19) 0.76946(16) 0.77015(19) 0.0382(7) Uani 1 1 d . . . . .
H48 H 0.157651 0.804661 0.772568 0.046 Uiso 1 1 calc R . . . .
C49 C 0.23407(17) 0.75746(14) 0.69723(17) 0.0294(6) Uani 1 1 d . . . . .
H49 H 0.212656 0.784837 0.650242 0.035 Uiso 1 1 calc R . . . .
C50 C 0.33196(17) 0.59465(13) 0.58342(16) 0.0270(6) Uani 1 1 d . . . . .
C51 C 0.4002(2) 0.55270(16) 0.56454(19) 0.0400(7) Uani 1 1 d . . . . .
H51 H 0.454327 0.574987 0.559836 0.048 Uiso 1 1 calc R . . . .
C52 C 0.3912(3) 0.47864(17) 0.5523(2) 0.0545(10) Uani 1 1 d . . . . .
H52 H 0.438744 0.450631 0.539726 0.065 Uiso 1 1 calc R . . . .
C53 C 0.3126(3) 0.44603(17) 0.5587(2) 0.0548(10) Uani 1 1 d . . . . .
H53 H 0.305333 0.395694 0.548806 0.066 Uiso 1 1 calc R . . . .
C54 C 0.2450(2) 0.48672(16) 0.57925(19) 0.0455(8) Uani 1 1 d . . . . .
H54 H 0.191199 0.464056 0.584214 0.055 Uiso 1 1 calc R . . . .
C55 C 0.25413(19) 0.56008(15) 0.59285(18) 0.0346(7) Uani 1 1 d . . . . .
H55 H 0.207312 0.587178 0.608680 0.042 Uiso 1 1 calc R . . . .
N1 N 0.20418(14) 0.99029(11) 0.50199(14) 0.0292(5) Uani 1 1 d . . . . .
N2 N 0.11871(14) 0.85235(12) 0.29027(14) 0.0263(5) Uani 1 1 d . . . . .
N3 N 0.22431(13) 0.74376(11) 0.47717(13) 0.0227(4) Uani 1 1 d . . . . .
N4 N 0.32587(13) 0.82274(10) 0.53588(13) 0.0217(4) Uani 1 1 d . . . . .
P1 P 0.35744(4) 0.69026(3) 0.60566(4) 0.02306(16) Uani 1 1 d . . . . .
H11A H 0.232(2) 0.9736(19) 0.327(2) 0.047(9) Uiso 1 1 d . . . . .
H11B H 0.324(2) 0.9553(18) 0.339(2) 0.040(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 C1 2.871(2) . ?
Y1 C2 2.441(3) . ?
Y1 C3 3.003(3) . ?
Y1 C11 2.436(3) . ?
Y1 N1 2.524(2) . ?
Y1 N2 2.607(2) . ?
Y1 N3 2.403(2) . ?
Y1 N4 2.4746(19) . ?
C1 N3 1.337(3) . ?
C1 N4 1.347(3) . ?
C1 P1 1.888(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.467(4) . ?
C3 C4 1.403(4) . ?
C3 C8 1.419(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(4) . ?
C8 N1 1.467(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 N1 1.484(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 N1 1.470(4) . ?
C11 C12 1.478(4) . ?
C11 H11A 0.99(4) . ?
C11 H11B 0.93(4) . ?
C12 C13 1.408(4) . ?
C12 C17 1.392(4) . ?
C13 C14 1.384(4) . ?
C13 N2 1.466(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 N2 1.479(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 N2 1.485(3) . ?
C20 C21 1.426(4) . ?
C20 C25 1.400(4) . ?
C20 N3 1.439(3) . ?
C21 C22 1.392(4) . ?
C21 C29 1.512(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(4) . ?
C25 C26 1.527(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.533(4) . ?
C26 C28 1.534(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.535(4) . ?
C29 C31 1.525(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.408(4) . ?
C32 C37 1.425(4) . ?
C32 N4 1.458(3) . ?
C33 C34 1.397(4) . ?
C33 C41 1.520(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.366(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(4) . ?
C37 C38 1.510(4) . ?
C38 H38 1.0000 . ?
C38 C39 1.536(4) . ?
C38 C40 1.552(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 1.0000 . ?
C41 C42 1.533(4) . ?
C41 C43 1.532(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.401(4) . ?
C44 C49 1.391(4) . ?
C44 P1 1.833(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(4) . ?
C50 C55 1.397(4) . ?
C50 P1 1.840(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.374(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(4) . ?
C55 H55 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Y1 C3 100.56(7) . . ?
C2 Y1 C1 116.52(9) . . ?
C2 Y1 C3 28.98(8) . . ?
C2 Y1 N1 68.47(8) . . ?
C2 Y1 N2 81.04(8) . . ?
C2 Y1 N4 124.44(9) . . ?
C11 Y1 C1 121.58(8) . . ?
C11 Y1 C2 121.88(10) . . ?
C11 Y1 C3 130.59(9) . . ?
C11 Y1 N1 84.57(9) . . ?
C11 Y1 N2 67.32(8) . . ?
C11 Y1 N4 106.95(8) . . ?
N1 Y1 C1 116.76(7) . . ?
N1 Y1 C3 51.80(7) . . ?
N1 Y1 N2 117.76(7) . . ?
N2 Y1 C1 125.38(7) . . ?
N2 Y1 C3 109.83(7) . . ?
N3 Y1 C1 27.59(7) . . ?
N3 Y1 C2 103.68(9) . . ?
N3 Y1 C3 100.75(7) . . ?
N3 Y1 C11 128.61(9) . . ?
N3 Y1 N1 137.69(7) . . ?
N3 Y1 N2 100.86(7) . . ?
N3 Y1 N4 55.54(7) . . ?
N4 Y1 C1 27.96(7) . . ?
N4 Y1 C3 98.58(7) . . ?
N4 Y1 N1 93.40(7) . . ?
N4 Y1 N2 146.61(7) . . ?
N3 C1 Y1 56.35(12) . . ?
N3 C1 N4 115.8(2) . . ?
N3 C1 P1 130.22(18) . . ?
N4 C1 Y1 59.43(12) . . ?
N4 C1 P1 113.80(17) . . ?
P1 C1 Y1 171.25(12) . . ?
Y1 C2 H2A 112.3 . . ?
Y1 C2 H2B 112.3 . . ?
H2A C2 H2B 109.9 . . ?
C3 C2 Y1 97.30(17) . . ?
C3 C2 H2A 112.3 . . ?
C3 C2 H2B 112.3 . . ?
C2 C3 Y1 53.72(14) . . ?
C4 C3 Y1 139.39(18) . . ?
C4 C3 C2 124.0(3) . . ?
C4 C3 C8 116.4(3) . . ?
C8 C3 Y1 79.31(16) . . ?
C8 C3 C2 119.5(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 N1 116.4(2) . . ?
C7 C8 C3 120.8(3) . . ?
C7 C8 N1 122.8(3) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
Y1 C11 H11A 96(2) . . ?
Y1 C11 H11B 125(2) . . ?
C12 C11 Y1 109.56(17) . . ?
C12 C11 H11A 111(2) . . ?
C12 C11 H11B 113(2) . . ?
H11A C11 H11B 100(3) . . ?
C13 C12 C11 120.1(2) . . ?
C17 C12 C11 123.7(2) . . ?
C17 C12 C13 116.1(3) . . ?
C12 C13 N2 116.3(2) . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 N2 121.6(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.0 . . ?
C16 C17 C12 122.1(3) . . ?
C16 C17 H17 119.0 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
C21 C20 N3 119.0(2) . . ?
C25 C20 C21 119.5(2) . . ?
C25 C20 N3 121.1(2) . . ?
C20 C21 C29 122.0(2) . . ?
C22 C21 C20 118.7(3) . . ?
C22 C21 C29 119.3(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 C24 119.1(2) . . ?
C20 C25 C26 124.2(2) . . ?
C24 C25 C26 116.7(2) . . ?
C25 C26 H26 108.5 . . ?
C25 C26 C27 111.5(2) . . ?
C25 C26 C28 110.3(2) . . ?
C27 C26 H26 108.5 . . ?
C27 C26 C28 109.5(2) . . ?
C28 C26 H26 108.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29 107.6 . . ?
C21 C29 C30 113.6(2) . . ?
C21 C29 C31 111.0(2) . . ?
C30 C29 H29 107.6 . . ?
C31 C29 H29 107.6 . . ?
C31 C29 C30 109.3(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.8(2) . . ?
C33 C32 N4 118.4(2) . . ?
C37 C32 N4 122.6(2) . . ?
C32 C33 C41 124.4(2) . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 C41 115.8(3) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.5(3) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 118.7 . . ?
C35 C36 C37 122.7(3) . . ?
C37 C36 H36 118.7 . . ?
C32 C37 C38 126.4(2) . . ?
C36 C37 C32 118.3(3) . . ?
C36 C37 C38 115.4(2) . . ?
C37 C38 H38 109.0 . . ?
C37 C38 C39 111.1(2) . . ?
C37 C38 C40 111.9(2) . . ?
C39 C38 H38 109.0 . . ?
C39 C38 C40 106.7(2) . . ?
C40 C38 H38 109.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 H41 108.1 . . ?
C33 C41 C42 110.8(2) . . ?
C33 C41 C43 111.4(2) . . ?
C42 C41 H41 108.1 . . ?
C43 C41 H41 108.1 . . ?
C43 C41 C42 110.1(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 P1 115.03(19) . . ?
C49 C44 C45 118.4(3) . . ?
C49 C44 P1 126.2(2) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(3) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.3(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C51 C50 C55 118.1(3) . . ?
C51 C50 P1 115.6(2) . . ?
C55 C50 P1 125.8(2) . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.3(3) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.6(3) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.7(3) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(3) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 H55 119.9 . . ?
C54 C55 C50 120.3(3) . . ?
C54 C55 H55 119.9 . . ?
C8 N1 Y1 97.20(14) . . ?
C8 N1 C9 110.7(2) . . ?
C8 N1 C10 114.9(2) . . ?
C9 N1 Y1 119.48(17) . . ?
C10 N1 Y1 105.68(16) . . ?
C10 N1 C9 108.7(2) . . ?
C13 N2 Y1 106.76(15) . . ?
C13 N2 C18 113.4(2) . . ?
C13 N2 C19 108.5(2) . . ?
C18 N2 Y1 107.56(16) . . ?
C18 N2 C19 108.3(2) . . ?
C19 N2 Y1 112.45(16) . . ?
C1 N3 Y1 96.07(14) . . ?
C1 N3 C20 125.3(2) . . ?
C20 N3 Y1 138.66(15) . . ?
C1 N4 Y1 92.61(14) . . ?
C1 N4 C32 122.05(19) . . ?
C32 N4 Y1 140.07(15) . . ?
C44 P1 C1 98.94(11) . . ?
C44 P1 C50 100.77(12) . . ?
C50 P1 C1 113.30(11) . . ?


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

data_mo_220602b_a
_audit_block_doi                 10.5517/ccdc.csd.cc2l67hk
_database_code_depnum_ccdc_archive 'CCDC 2389278'
loop_
_audit_author_name
_audit_author_address
'Jiang Wen'
;Fudan University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-10-07
_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         'C42 H59 Al Lu N2 P'
_chemical_formula_sum            'C42 H59 Al Lu N2 P'
_chemical_formula_weight         824.83
_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'
Al Al 0.0645 0.0514 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7487(5)
_cell_length_b                   18.7568(7)
_cell_length_c                   17.9516(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.4820(10)
_cell_angle_gamma                90
_cell_volume                     4288.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.529
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    2.388
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1314 before and 0.0604 after correction. The Ratio of minimum to maximum transmission is 0.8274. 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    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_temperature      192.83
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                6497
_reflns_number_total             7578
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.326
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.100
_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)+(0.0102P)²+3.3890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H18a,H18b,H18c} of C18
 At 1.5 times of:
  {H1a,H1b,H1c} of C1, {H4a,H4b,H4c} of C4, {H5a,H5b,H5c} of C5, {H26a,H26b,
  H26c} of C26, {H30a,H30b,H30c} of C30, {H17a,H17b,H17c} of C17, {H15a,H15b,
  H15c} of C15, {H29a,H29b,H29c} of C29, {H27a,H27b,H27c} of C27, {H14a,H14b,
  H14c} of C14
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C4(H4a,H4b,H4c), C5(H5a,H5b,H5c), C14(H14a,H14b,H14c),
 C15(H15a,H15b,H15c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C26(H26a,H26b,
 H26c), C27(H27a,H27b,H27c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c)
;
_atom_sites_solution_hydrogens   mixed
_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
Lu1 Lu 0.47900(2) 0.17462(2) 0.24296(2) 0.02986(4) Uani 1 1 d . . . . .
Al1 Al 0.43385(7) 0.07170(5) 0.11692(5) 0.0406(2) Uani 1 1 d . . . . .
C1 C 0.5986(3) 0.1349(2) 0.3338(2) 0.0616(10) Uani 1 1 d . . . . .
H1A H 0.576618 0.088083 0.351780 0.092 Uiso 1 1 calc GR . . . .
H1B H 0.601869 0.168774 0.375317 0.092 Uiso 1 1 calc GR . . . .
H1C H 0.667995 0.130815 0.312752 0.092 Uiso 1 1 calc GR . . . .
C2 C 0.5613(3) 0.1403(2) 0.1261(2) 0.0463(8) Uani 1 1 d . . . . .
C3 C 0.3596(3) 0.0756(2) 0.2179(2) 0.0487(9) Uani 1 1 d . . . . .
C4 C 0.3327(3) 0.10515(18) 0.03938(19) 0.0572(9) Uani 1 1 d . . . . .
H4A H 0.285811 0.140393 0.060649 0.086 Uiso 1 1 calc GR . . . .
H4B H 0.291381 0.064704 0.019864 0.086 Uiso 1 1 calc GR . . . .
H4C H 0.370449 0.127099 -0.001154 0.086 Uiso 1 1 calc GR . . . .
C5 C 0.4919(3) -0.02485(19) 0.1124(2) 0.0765(12) Uani 1 1 d . . . . .
H5A H 0.540564 -0.027664 0.071650 0.115 Uiso 1 1 calc GR . . . .
H5B H 0.434764 -0.059133 0.103485 0.115 Uiso 1 1 calc GR . . . .
H5C H 0.529574 -0.036027 0.159687 0.115 Uiso 1 1 calc GR . . . .
C6 C 0.40997(19) 0.30979(13) 0.26549(13) 0.0229(5) Uani 1 1 d . . . . .
C7 C 0.5528(2) 0.34345(13) 0.18269(14) 0.0258(6) Uani 1 1 d . . . . .
C8 C 0.5079(2) 0.37914(13) 0.11955(14) 0.0293(6) Uani 1 1 d . . . . .
C9 C 0.5728(2) 0.42427(15) 0.08063(17) 0.0402(7) Uani 1 1 d . . . . .
H9 H 0.544398 0.449485 0.038525 0.048 Uiso 1 1 calc R . . . .
C10 C 0.6774(2) 0.43328(16) 0.10171(18) 0.0463(8) Uani 1 1 d . . . . .
H10 H 0.719401 0.465470 0.075031 0.056 Uiso 1 1 calc R . . . .
C11 C 0.7208(2) 0.39605(15) 0.16083(17) 0.0414(7) Uani 1 1 d . . . . .
H11 H 0.793227 0.401927 0.174005 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6605(2) 0.34939(14) 0.20238(15) 0.0320(6) Uani 1 1 d . . . . .
C13 C 0.7128(2) 0.30681(17) 0.26536(17) 0.0434(8) Uani 1 1 d . . . . .
H13 H 0.656757 0.280257 0.291089 0.052 Uiso 1 1 calc R . . . .
C14 C 0.7720(3) 0.3529(2) 0.3236(2) 0.0670(11) Uani 1 1 d . . . . .
H14A H 0.829574 0.377870 0.300153 0.101 Uiso 1 1 calc GR . . . .
H14B H 0.800645 0.322552 0.363957 0.101 Uiso 1 1 calc GR . . . .
H14C H 0.723820 0.387903 0.343884 0.101 Uiso 1 1 calc GR . . . .
C15 C 0.7882(2) 0.25183(18) 0.2338(2) 0.0556(9) Uani 1 1 d . . . . .
H15A H 0.749905 0.221637 0.197283 0.083 Uiso 1 1 calc GR . . . .
H15B H 0.817721 0.222142 0.274414 0.083 Uiso 1 1 calc GR . . . .
H15C H 0.845090 0.276624 0.209455 0.083 Uiso 1 1 calc GR . . . .
C16 C 0.3938(2) 0.36840(14) 0.09445(14) 0.0315(6) Uani 1 1 d . . . . .
H16 H 0.351058 0.372769 0.139644 0.038 Uiso 1 1 calc R . . . .
C17 C 0.3515(3) 0.42357(17) 0.03747(17) 0.0484(8) Uani 1 1 d . . . . .
H17A H 0.364927 0.471704 0.056829 0.073 Uiso 1 1 calc GR . . . .
H17B H 0.275708 0.416733 0.028761 0.073 Uiso 1 1 calc GR . . . .
H17C H 0.386746 0.417449 -0.009538 0.073 Uiso 1 1 calc GR . . . .
C18 C 0.3745(3) 0.29367(16) 0.06224(17) 0.0440(7) Uani 1 1 d . . . . .
H18A H 0.418499 0.286506 0.019444 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.300401 0.288805 0.046152 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.392247 0.257898 0.100532 0.053 Uiso 1 1 calc GR . . . .
C19 C 0.2649(2) 0.25590(13) 0.32915(14) 0.0266(6) Uani 1 1 d . . . . .
C20 C 0.1712(2) 0.27721(14) 0.29096(15) 0.0290(6) Uani 1 1 d . . . . .
C21 C 0.0803(2) 0.28180(16) 0.33091(17) 0.0415(7) Uani 1 1 d . . . . .
H21 H 0.016815 0.297161 0.306225 0.050 Uiso 1 1 calc R . . . .
C22 C 0.0803(3) 0.26455(17) 0.40541(19) 0.0507(9) Uani 1 1 d . . . . .
H22 H 0.018137 0.270044 0.432135 0.061 Uiso 1 1 calc R . . . .
C23 C 0.1701(3) 0.23945(17) 0.44103(17) 0.0461(8) Uani 1 1 d . . . . .
H23 H 0.168137 0.225283 0.491763 0.055 Uiso 1 1 calc R . . . .
C24 C 0.2643(2) 0.23418(14) 0.40455(14) 0.0339(6) Uani 1 1 d . . . . .
C25 C 0.3604(3) 0.20235(17) 0.44385(16) 0.0456(8) Uani 1 1 d . . . . .
H25 H 0.423415 0.219584 0.417874 0.055 Uiso 1 1 calc R . . . .
C26 C 0.3738(3) 0.2236(2) 0.52587(17) 0.0702(12) Uani 1 1 d . . . . .
H26A H 0.372034 0.275668 0.530142 0.105 Uiso 1 1 calc GR . . . .
H26B H 0.441294 0.205777 0.546404 0.105 Uiso 1 1 calc GR . . . .
H26C H 0.316694 0.202978 0.553680 0.105 Uiso 1 1 calc GR . . . .
C27 C 0.3570(3) 0.12094(19) 0.43720(19) 0.0607(10) Uani 1 1 d . . . . .
H27A H 0.297031 0.102538 0.463654 0.091 Uiso 1 1 calc GR . . . .
H27B H 0.422105 0.100741 0.459208 0.091 Uiso 1 1 calc GR . . . .
H27C H 0.349655 0.107475 0.384486 0.091 Uiso 1 1 calc GR . . . .
C28 C 0.1642(2) 0.29031(16) 0.20754(15) 0.0355(7) Uani 1 1 d . . . . .
H28 H 0.237416 0.295888 0.190626 0.043 Uiso 1 1 calc R . . . .
C29 C 0.1034(3) 0.35830(18) 0.18527(19) 0.0523(8) Uani 1 1 d . . . . .
H29A H 0.029523 0.352706 0.197064 0.079 Uiso 1 1 calc GR . . . .
H29B H 0.108416 0.366553 0.131632 0.079 Uiso 1 1 calc GR . . . .
H29C H 0.133529 0.399026 0.212894 0.079 Uiso 1 1 calc GR . . . .
C30 C 0.1158(3) 0.22543(17) 0.16709(17) 0.0489(8) Uani 1 1 d . . . . .
H30A H 0.157143 0.182825 0.180110 0.073 Uiso 1 1 calc GR . . . .
H30B H 0.115851 0.233178 0.113106 0.073 Uiso 1 1 calc GR . . . .
H30C H 0.043493 0.218814 0.182199 0.073 Uiso 1 1 calc GR . . . .
C31 C 0.4340(2) 0.47097(14) 0.25743(14) 0.0308(6) Uani 1 1 d . . . . .
C32 C 0.3795(2) 0.51523(14) 0.20670(15) 0.0355(7) Uani 1 1 d . . . . .
H32 H 0.308775 0.504356 0.192211 0.043 Uiso 1 1 calc R . . . .
C33 C 0.4270(3) 0.57512(16) 0.17688(18) 0.0479(8) Uani 1 1 d . . . . .
H33 H 0.388652 0.604860 0.142632 0.058 Uiso 1 1 calc R . . . .
C34 C 0.5292(3) 0.59093(16) 0.19712(19) 0.0507(9) Uani 1 1 d . . . . .
H34 H 0.562187 0.631090 0.175992 0.061 Uiso 1 1 calc R . . . .
C35 C 0.5844(3) 0.54858(17) 0.24826(18) 0.0493(8) Uani 1 1 d . . . . .
H35 H 0.655008 0.560114 0.262364 0.059 Uiso 1 1 calc R . . . .
C36 C 0.5373(2) 0.48924(16) 0.27925(16) 0.0374(7) Uani 1 1 d . . . . .
H36 H 0.575334 0.461120 0.315209 0.045 Uiso 1 1 calc R . . . .
C37 C 0.4036(2) 0.39644(14) 0.39339(14) 0.0312(6) Uani 1 1 d . . . . .
C38 C 0.3406(3) 0.42880(17) 0.44497(16) 0.0478(8) Uani 1 1 d . . . . .
H38 H 0.273113 0.446278 0.429690 0.057 Uiso 1 1 calc R . . . .
C39 C 0.3767(4) 0.43560(19) 0.51940(18) 0.0631(11) Uani 1 1 d . . . . .
H39 H 0.333830 0.458121 0.554458 0.076 Uiso 1 1 calc R . . . .
C40 C 0.4738(4) 0.40979(19) 0.54193(19) 0.0631(11) Uani 1 1 d . . . . .
H40 H 0.498415 0.415055 0.592342 0.076 Uiso 1 1 calc R . . . .
C41 C 0.5352(3) 0.37647(18) 0.49171(18) 0.0518(9) Uani 1 1 d . . . . .
H41 H 0.601997 0.358144 0.507574 0.062 Uiso 1 1 calc R . . . .
C42 C 0.5005(2) 0.36941(16) 0.41800(16) 0.0391(7) Uani 1 1 d . . . . .
H42 H 0.543413 0.345770 0.383784 0.047 Uiso 1 1 calc R . . . .
N1 N 0.49101(16) 0.29414(11) 0.22323(11) 0.0253(5) Uani 1 1 d . . . . .
N2 N 0.36095(16) 0.25124(11) 0.29046(11) 0.0237(5) Uani 1 1 d . . . . .
P1 P 0.35585(5) 0.39841(4) 0.29557(4) 0.02586(15) Uani 1 1 d . . . . .
H2A H 0.615(3) 0.1252(18) 0.1585(18) 0.056(10) Uiso 1 1 d . . . . .
H3A H 0.312(3) 0.1114(19) 0.2322(18) 0.060(11) Uiso 1 1 d . . . . .
H3B H 0.391(3) 0.0587(18) 0.2613(19) 0.057(11) Uiso 1 1 d . . . . .
H3C H 0.311(3) 0.041(2) 0.201(2) 0.074(12) Uiso 1 1 d . . . . .
H2B H 0.586(3) 0.1298(19) 0.077(2) 0.068(11) Uiso 1 1 d . . . . .
H2C H 0.562(3) 0.191(2) 0.125(2) 0.075(12) Uiso 1 1 d . . . . .


_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 Al1 3.0108(9) . ?
Lu1 C1 2.307(3) . ?
Lu1 C2 2.472(4) . ?
Lu1 C3 2.431(4) . ?
Lu1 C6 2.720(2) . ?
Lu1 N1 2.276(2) . ?
Lu1 N2 2.273(2) . ?
Al1 C2 2.074(4) . ?
Al1 C3 2.083(4) . ?
Al1 C4 1.959(3) . ?
Al1 C5 1.959(4) . ?
C6 N1 1.341(3) . ?
C6 N2 1.350(3) . ?
C6 P1 1.888(3) . ?
C7 C8 1.415(4) . ?
C7 C12 1.407(4) . ?
C7 N1 1.433(3) . ?
C8 C9 1.393(4) . ?
C8 C16 1.518(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.367(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.515(4) . ?
C13 C14 1.531(4) . ?
C13 C15 1.535(4) . ?
C16 C17 1.536(4) . ?
C16 C18 1.532(4) . ?
C19 C20 1.410(4) . ?
C19 C24 1.414(4) . ?
C19 N2 1.436(3) . ?
C20 C21 1.392(4) . ?
C20 C28 1.516(4) . ?
C21 C22 1.376(4) . ?
C22 C23 1.370(5) . ?
C23 C24 1.396(4) . ?
C24 C25 1.510(4) . ?
C25 C26 1.528(4) . ?
C25 C27 1.532(5) . ?
C28 C29 1.536(4) . ?
C28 C30 1.533(4) . ?
C31 C32 1.395(4) . ?
C31 C36 1.400(4) . ?
C31 P1 1.837(3) . ?
C32 C33 1.394(4) . ?
C33 C34 1.369(5) . ?
C34 C35 1.383(5) . ?
C35 C36 1.392(4) . ?
C37 C38 1.391(4) . ?
C37 C42 1.389(4) . ?
C37 P1 1.834(3) . ?
C38 C39 1.400(4) . ?
C39 C40 1.374(5) . ?
C40 C41 1.370(5) . ?
C41 C42 1.383(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Lu1 Al1 115.00(10) . . ?
C1 Lu1 C2 102.93(13) . . ?
C1 Lu1 C3 105.83(14) . . ?
C1 Lu1 C6 113.86(11) . . ?
C2 Lu1 Al1 43.07(9) . . ?
C2 Lu1 C6 121.40(10) . . ?
C3 Lu1 Al1 43.39(9) . . ?
C3 Lu1 C2 85.96(12) . . ?
C3 Lu1 C6 122.40(11) . . ?
C6 Lu1 Al1 131.06(5) . . ?
N1 Lu1 Al1 121.77(5) . . ?
N1 Lu1 C1 112.43(11) . . ?
N1 Lu1 C2 95.19(10) . . ?
N1 Lu1 C3 140.33(12) . . ?
N1 Lu1 C6 29.45(7) . . ?
N2 Lu1 Al1 125.39(5) . . ?
N2 Lu1 C1 111.55(11) . . ?
N2 Lu1 C2 142.69(10) . . ?
N2 Lu1 C3 97.65(10) . . ?
N2 Lu1 C6 29.68(7) . . ?
N2 Lu1 N1 59.05(7) . . ?
C2 Al1 Lu1 54.48(10) . . ?
C2 Al1 C3 107.06(15) . . ?
C3 Al1 Lu1 53.31(10) . . ?
C4 Al1 Lu1 115.28(11) . . ?
C4 Al1 C2 110.29(16) . . ?
C4 Al1 C3 107.31(17) . . ?
C4 Al1 C5 120.31(17) . . ?
C5 Al1 Lu1 124.30(14) . . ?
C5 Al1 C2 106.28(17) . . ?
C5 Al1 C3 104.80(17) . . ?
Al1 C2 Lu1 82.45(11) . . ?
Al1 C3 Lu1 83.30(12) . . ?
N1 C6 Lu1 56.60(12) . . ?
N1 C6 N2 112.9(2) . . ?
N1 C6 P1 130.92(18) . . ?
N2 C6 Lu1 56.52(12) . . ?
N2 C6 P1 116.19(17) . . ?
P1 C6 Lu1 171.15(12) . . ?
C8 C7 N1 120.0(2) . . ?
C12 C7 C8 121.3(2) . . ?
C12 C7 N1 118.4(2) . . ?
C7 C8 C16 121.6(2) . . ?
C9 C8 C7 117.5(3) . . ?
C9 C8 C16 121.0(2) . . ?
C10 C9 C8 121.6(3) . . ?
C11 C10 C9 120.2(3) . . ?
C10 C11 C12 121.3(3) . . ?
C7 C12 C13 122.6(2) . . ?
C11 C12 C7 117.9(3) . . ?
C11 C12 C13 119.5(3) . . ?
C12 C13 C14 113.6(3) . . ?
C12 C13 C15 109.9(2) . . ?
C14 C13 C15 109.5(3) . . ?
C8 C16 C17 114.4(2) . . ?
C8 C16 C18 111.7(2) . . ?
C18 C16 C17 108.6(2) . . ?
C20 C19 C24 120.5(2) . . ?
C20 C19 N2 120.3(2) . . ?
C24 C19 N2 119.0(2) . . ?
C19 C20 C28 122.6(2) . . ?
C21 C20 C19 118.3(2) . . ?
C21 C20 C28 119.0(3) . . ?
C22 C21 C20 121.4(3) . . ?
C23 C22 C21 120.0(3) . . ?
C22 C23 C24 121.6(3) . . ?
C19 C24 C25 121.5(2) . . ?
C23 C24 C19 118.0(3) . . ?
C23 C24 C25 120.4(3) . . ?
C24 C25 C26 113.7(3) . . ?
C24 C25 C27 109.8(3) . . ?
C26 C25 C27 109.7(3) . . ?
C20 C28 C29 113.5(2) . . ?
C20 C28 C30 110.2(2) . . ?
C30 C28 C29 110.4(2) . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 P1 114.9(2) . . ?
C36 C31 P1 126.6(2) . . ?
C33 C32 C31 121.2(3) . . ?
C34 C33 C32 119.8(3) . . ?
C33 C34 C35 120.2(3) . . ?
C34 C35 C36 120.6(3) . . ?
C35 C36 C31 120.0(3) . . ?
C38 C37 P1 116.8(2) . . ?
C42 C37 C38 118.6(3) . . ?
C42 C37 P1 124.4(2) . . ?
C37 C38 C39 120.0(3) . . ?
C40 C39 C38 120.2(3) . . ?
C41 C40 C39 120.0(3) . . ?
C40 C41 C42 120.3(3) . . ?
C41 C42 C37 120.8(3) . . ?
C6 N1 Lu1 93.95(15) . . ?
C6 N1 C7 126.9(2) . . ?
C7 N1 Lu1 139.18(16) . . ?
C6 N2 Lu1 93.80(14) . . ?
C6 N2 C19 121.9(2) . . ?
C19 N2 Lu1 144.28(16) . . ?
C31 P1 C6 109.57(11) . . ?
C37 P1 C6 98.39(11) . . ?
C37 P1 C31 102.06(12) . . ?


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

data_mo_220627a_1_a
_audit_block_doi                 10.5517/ccdc.csd.cc2l67km
_database_code_depnum_ccdc_archive 'CCDC 2389280'
loop_
_audit_author_name
_audit_author_address
'Jiang Wen'
;Fudan University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-10-07
_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         'C64 H85 Lu N4 P'
_chemical_formula_sum            'C64 H85 Lu N4 P'
_chemical_formula_weight         1116.29
_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           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                   12.962(8)
_cell_length_b                   19.845(12)
_cell_length_c                   22.439(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.79(3)
_cell_angle_gamma                90
_cell_volume                     5704(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      26.970
_cell_measurement_theta_min      2.240
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1605 before and 0.0828 after correction. The Ratio of minimum to maximum transmission is 0.8547. 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    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      198.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                7665
_reflns_number_total             10112
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.905
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.051
_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)+(0.0257P)²+4.3789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C21(H21), C24(H24), C33(H33), C47(H47), C50(H50), C59(H59),
 C62(H62)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C43(H43), C44(H44), C45(H45), C55(H55), C56(H56), C57(H57)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C13(H13a,H13b,
 H13c), C14(H14a,H14b,H14c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C25(H25a,
 H25b,H25c), C26(H26a,H26b,H26c), C40(H40a,H40b,H40c), C48(H48a,H48b,H48c),
 C49(H49a,H49b,H49c), C51(H51a,H51b,H51c), C52(H52a,H52b,H52c), C60(H60a,H60b,
 H60c), C61(H61a,H61b,H61c), C63(H63a,H63b,H63c), C64(H64a,H64b,H64c)
;
_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
Lu1 Lu 0.63655(2) 0.75723(2) 0.33580(2) 0.02225(6) Uani 1 1 d . . . . .
C1 C 0.5950(4) 0.8249(2) 0.2519(2) 0.0498(13) Uani 1 1 d . . . . .
H1A H 0.519131 0.831000 0.243351 0.075 Uiso 1 1 calc GR . . . .
H1B H 0.619289 0.803516 0.217166 0.075 Uiso 1 1 calc GR . . . .
H1C H 0.628876 0.868847 0.259463 0.075 Uiso 1 1 calc GR . . . .
C2 C 0.8486(3) 0.74864(17) 0.36966(16) 0.0213(8) Uani 1 1 d . . . . .
C3 C 0.8212(3) 0.62634(17) 0.36011(19) 0.0244(9) Uani 1 1 d . . . . .
C4 C 0.8235(3) 0.59948(18) 0.3021(2) 0.0287(10) Uani 1 1 d . . . . .
C5 C 0.8534(3) 0.5324(2) 0.2979(2) 0.0404(12) Uani 1 1 d . . . . .
H5 H 0.856914 0.513441 0.259348 0.048 Uiso 1 1 calc R . . . .
C6 C 0.8779(4) 0.4932(2) 0.3488(3) 0.0447(13) Uani 1 1 d . . . . .
H6 H 0.899193 0.447753 0.345149 0.054 Uiso 1 1 calc R . . . .
C7 C 0.8716(3) 0.5194(2) 0.4044(2) 0.0401(12) Uani 1 1 d . . . . .
H7 H 0.888436 0.491731 0.439107 0.048 Uiso 1 1 calc R . . . .
C8 C 0.8410(3) 0.58604(18) 0.4114(2) 0.0293(10) Uani 1 1 d . . . . .
C9 C 0.8254(4) 0.6108(2) 0.4736(2) 0.0369(11) Uani 1 1 d . . . . .
H9 H 0.818175 0.660907 0.471523 0.044 Uiso 1 1 calc R . . . .
C10 C 0.9158(4) 0.5944(3) 0.5227(2) 0.0545(14) Uani 1 1 d . . . . .
H10A H 0.921393 0.545448 0.527829 0.082 Uiso 1 1 calc GR . . . .
H10B H 0.903709 0.615190 0.560623 0.082 Uiso 1 1 calc GR . . . .
H10C H 0.980668 0.612036 0.511301 0.082 Uiso 1 1 calc GR . . . .
C11 C 0.7251(4) 0.5823(2) 0.4909(2) 0.0460(12) Uani 1 1 d . . . . .
H11A H 0.665222 0.599163 0.462862 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.718617 0.596519 0.532009 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.726792 0.533021 0.489015 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.7922(3) 0.6412(2) 0.2464(2) 0.0359(11) Uani 1 1 d . . . . .
H12 H 0.811569 0.688992 0.256943 0.043 Uiso 1 1 calc R . . . .
C13 C 0.8452(4) 0.6220(3) 0.1925(2) 0.0577(15) Uani 1 1 d . . . . .
H13A H 0.921081 0.621839 0.204718 0.087 Uiso 1 1 calc GR . . . .
H13B H 0.826468 0.654712 0.159980 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.822018 0.576949 0.178302 0.087 Uiso 1 1 calc GR . . . .
C14 C 0.6741(4) 0.6387(2) 0.2289(2) 0.0515(13) Uani 1 1 d . . . . .
H14A H 0.653762 0.595078 0.210254 0.077 Uiso 1 1 calc GR . . . .
H14B H 0.651464 0.674933 0.200202 0.077 Uiso 1 1 calc GR . . . .
H14C H 0.641030 0.644460 0.265044 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.8505(3) 0.86993(17) 0.35887(19) 0.0239(9) Uani 1 1 d . . . . .
C16 C 0.8559(3) 0.91554(18) 0.40758(19) 0.0274(10) Uani 1 1 d . . . . .
C17 C 0.9114(4) 0.9750(2) 0.4037(2) 0.0411(12) Uani 1 1 d . . . . .
H17 H 0.917041 1.006343 0.436101 0.049 Uiso 1 1 calc R . . . .
C18 C 0.9580(4) 0.9896(2) 0.3547(2) 0.0483(13) Uani 1 1 d . . . . .
H18 H 0.998556 1.029431 0.354309 0.058 Uiso 1 1 calc R . . . .
C19 C 0.9467(4) 0.9473(2) 0.3061(2) 0.0421(12) Uani 1 1 d . . . . .
H19 H 0.976617 0.959391 0.271488 0.051 Uiso 1 1 calc R . . . .
C20 C 0.8923(3) 0.88701(18) 0.3064(2) 0.0320(10) Uani 1 1 d . . . . .
C21 C 0.8756(4) 0.8460(2) 0.2487(2) 0.0409(12) Uani 1 1 d . . . . .
H21 H 0.831134 0.806219 0.255066 0.049 Uiso 1 1 calc R . . . .
C22 C 0.9781(4) 0.8198(3) 0.2305(3) 0.0647(16) Uani 1 1 d . . . . .
H22A H 1.021495 0.858014 0.222142 0.097 Uiso 1 1 calc GR . . . .
H22B H 0.962393 0.791729 0.194308 0.097 Uiso 1 1 calc GR . . . .
H22C H 1.015651 0.792856 0.263514 0.097 Uiso 1 1 calc GR . . . .
C23 C 0.8196(4) 0.8865(2) 0.1964(2) 0.0517(13) Uani 1 1 d . . . . .
H23A H 0.755117 0.905260 0.207336 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.802584 0.857200 0.161070 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.864798 0.923277 0.186810 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.7961(4) 0.90368(19) 0.4585(2) 0.0349(11) Uani 1 1 d . . . . .
H24 H 0.795387 0.854065 0.466232 0.042 Uiso 1 1 calc R . . . .
C25 C 0.8395(4) 0.9381(2) 0.5170(2) 0.0567(15) Uani 1 1 d . . . . .
H25A H 0.913089 0.925932 0.528467 0.085 Uiso 1 1 calc GR . . . .
H25B H 0.800014 0.923754 0.548757 0.085 Uiso 1 1 calc GR . . . .
H25C H 0.833394 0.987089 0.511879 0.085 Uiso 1 1 calc GR . . . .
C26 C 0.6838(4) 0.9264(2) 0.4388(2) 0.0490(13) Uani 1 1 d . . . . .
H26A H 0.682603 0.974703 0.429824 0.074 Uiso 1 1 calc GR . . . .
H26B H 0.642864 0.917561 0.471239 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.653694 0.901378 0.402600 0.074 Uiso 1 1 calc GR . . . .
C27 C 1.0206(3) 0.78811(19) 0.4588(2) 0.0327(10) Uani 1 1 d . . . . .
C28 C 0.9611(4) 0.7725(2) 0.5029(2) 0.0430(12) Uani 1 1 d . . . . .
H28 H 0.899609 0.746182 0.492930 0.052 Uiso 1 1 calc R . . . .
C29 C 0.9902(4) 0.7948(2) 0.5612(2) 0.0545(14) Uani 1 1 d . . . . .
H29 H 0.948658 0.783649 0.591265 0.065 Uiso 1 1 calc R . . . .
C30 C 1.0788(5) 0.8330(3) 0.5762(3) 0.0646(17) Uani 1 1 d . . . . .
H30 H 1.098682 0.848373 0.616443 0.078 Uiso 1 1 calc R . . . .
C31 C 1.1377(4) 0.8485(3) 0.5327(3) 0.0672(18) Uani 1 1 d . . . . .
H31 H 1.199751 0.874169 0.543046 0.081 Uiso 1 1 calc R . . . .
C32 C 1.1086(4) 0.8273(2) 0.4739(3) 0.0522(14) Uani 1 1 d . . . . .
H32 H 1.149126 0.839836 0.443763 0.063 Uiso 1 1 calc R . . . .
C33 C 1.0590(3) 0.67549(19) 0.3874(2) 0.0333(11) Uani 1 1 d . . . . .
H33 H 0.993975 0.651031 0.393457 0.040 Uiso 1 1 calc R . . . .
C34 C 1.1153(3) 0.6512(2) 0.4406(2) 0.0384(11) Uani 1 1 d . . . . .
H34 H 1.112381 0.674232 0.477425 0.046 Uiso 1 1 calc R . . . .
C35 C 1.1757(4) 0.5936(2) 0.4404(3) 0.0483(14) Uani 1 1 d . . . . .
H35 H 1.214374 0.577684 0.477084 0.058 Uiso 1 1 calc R . . . .
C36 C 1.1800(4) 0.5594(2) 0.3878(3) 0.0513(15) Uani 1 1 d . . . . .
H36 H 1.220534 0.519501 0.388244 0.062 Uiso 1 1 calc R . . . .
C37 C 1.1261(4) 0.5828(2) 0.3346(3) 0.0489(14) Uani 1 1 d . . . . .
H37 H 1.128988 0.559078 0.298127 0.059 Uiso 1 1 calc R . . . .
C38 C 1.0675(3) 0.6410(2) 0.3340(2) 0.0418(12) Uani 1 1 d . . . . .
H38 H 1.032289 0.657846 0.296764 0.050 Uiso 1 1 calc R . . . .
C39 C 0.4528(3) 0.72403(18) 0.37002(18) 0.0241(9) Uani 1 1 d . . . . .
C40 C 0.3473(3) 0.7111(2) 0.3875(2) 0.0396(11) Uani 1 1 d . . . . .
H40A H 0.354444 0.704747 0.431251 0.059 Uiso 1 1 calc GR . . . .
H40B H 0.317087 0.670413 0.367047 0.059 Uiso 1 1 calc GR . . . .
H40C H 0.301495 0.749631 0.375616 0.059 Uiso 1 1 calc GR . . . .
C41 C 0.5184(3) 0.8011(2) 0.5006(2) 0.0337(10) Uani 1 1 d . . . . .
C42 C 0.4820(3) 0.81601(18) 0.44060(19) 0.0278(9) Uani 1 1 d . . . . .
C43 C 0.4929(4) 0.8445(2) 0.5452(2) 0.0466(13) Uani 1 1 d . . . . .
H43 H 0.516375 0.834710 0.586526 0.056 Uiso 1 1 calc R . . . .
C44 C 0.4339(4) 0.9014(2) 0.5297(2) 0.0519(14) Uani 1 1 d . . . . .
H44 H 0.418108 0.931063 0.560227 0.062 Uiso 1 1 calc R . . . .
C45 C 0.3983(4) 0.9153(2) 0.4707(2) 0.0469(13) Uani 1 1 d . . . . .
H45 H 0.356856 0.954347 0.460754 0.056 Uiso 1 1 calc R . . . .
C46 C 0.4214(3) 0.8734(2) 0.4247(2) 0.0370(11) Uani 1 1 d . . . . .
C47 C 0.3819(4) 0.8920(2) 0.3593(2) 0.0445(12) Uani 1 1 d . . . . .
H47 H 0.403592 0.855378 0.333197 0.053 Uiso 1 1 calc R . . . .
C48 C 0.4304(5) 0.9571(3) 0.3421(3) 0.0741(18) Uani 1 1 d . . . . .
H48A H 0.412639 0.993549 0.368147 0.111 Uiso 1 1 calc GR . . . .
H48B H 0.403644 0.967865 0.299943 0.111 Uiso 1 1 calc GR . . . .
H48C H 0.506476 0.951982 0.347006 0.111 Uiso 1 1 calc GR . . . .
C49 C 0.2636(4) 0.8976(3) 0.3462(3) 0.0684(17) Uani 1 1 d . . . . .
H49A H 0.240428 0.934267 0.370270 0.103 Uiso 1 1 calc GR . . . .
H49B H 0.232240 0.855136 0.356627 0.103 Uiso 1 1 calc GR . . . .
H49C H 0.241976 0.907128 0.303253 0.103 Uiso 1 1 calc GR . . . .
C50 C 0.5832(3) 0.7387(2) 0.5195(2) 0.0375(10) Uani 1 1 d . . . . .
H50 H 0.602792 0.718316 0.482038 0.045 Uiso 1 1 calc R . . . .
C51 C 0.6831(4) 0.7556(2) 0.5603(3) 0.0677(17) Uani 1 1 d . . . . .
H51A H 0.666889 0.772812 0.598742 0.102 Uiso 1 1 calc GR . . . .
H51B H 0.721283 0.789930 0.541147 0.102 Uiso 1 1 calc GR . . . .
H51C H 0.726082 0.714913 0.567597 0.102 Uiso 1 1 calc GR . . . .
C52 C 0.5218(5) 0.6867(2) 0.5477(3) 0.0735(19) Uani 1 1 d . . . . .
H52A H 0.503124 0.704487 0.585396 0.110 Uiso 1 1 calc GR . . . .
H52B H 0.564068 0.645923 0.556226 0.110 Uiso 1 1 calc GR . . . .
H52C H 0.458055 0.675800 0.519930 0.110 Uiso 1 1 calc GR . . . .
C53 C 0.4322(3) 0.63774(18) 0.29406(19) 0.0268(9) Uani 1 1 d . . . . .
C54 C 0.4498(3) 0.56930(19) 0.3065(2) 0.0311(10) Uani 1 1 d . . . . .
C55 C 0.3939(4) 0.5220(2) 0.2693(2) 0.0452(13) Uani 1 1 d . . . . .
H55 H 0.406216 0.475425 0.277303 0.054 Uiso 1 1 calc R . . . .
C56 C 0.3216(4) 0.5407(2) 0.2215(2) 0.0500(14) Uani 1 1 d . . . . .
H56 H 0.283088 0.507538 0.196881 0.060 Uiso 1 1 calc R . . . .
C57 C 0.3051(4) 0.6076(2) 0.2095(2) 0.0466(13) Uani 1 1 d . . . . .
H57 H 0.255000 0.620416 0.175942 0.056 Uiso 1 1 calc R . . . .
C58 C 0.3593(3) 0.6577(2) 0.2448(2) 0.0344(10) Uani 1 1 d . . . . .
C59 C 0.3377(4) 0.7309(2) 0.2282(2) 0.0427(11) Uani 1 1 d . . . . .
H59 H 0.382288 0.759102 0.258897 0.051 Uiso 1 1 calc R . . . .
C60 C 0.3683(5) 0.7467(3) 0.1672(2) 0.0650(16) Uani 1 1 d . . . . .
H60A H 0.325449 0.719856 0.136064 0.097 Uiso 1 1 calc GR . . . .
H60B H 0.442115 0.735747 0.167652 0.097 Uiso 1 1 calc GR . . . .
H60C H 0.356965 0.794722 0.158309 0.097 Uiso 1 1 calc GR . . . .
C61 C 0.2247(4) 0.7500(2) 0.2296(3) 0.0633(16) Uani 1 1 d . . . . .
H61A H 0.179331 0.724749 0.198465 0.095 Uiso 1 1 calc GR . . . .
H61B H 0.215545 0.798402 0.222060 0.095 Uiso 1 1 calc GR . . . .
H61C H 0.206347 0.739119 0.269312 0.095 Uiso 1 1 calc GR . . . .
C62 C 0.5261(3) 0.54557(19) 0.3601(2) 0.0352(11) Uani 1 1 d . . . . .
H62 H 0.574564 0.583875 0.373013 0.042 Uiso 1 1 calc R . . . .
C63 C 0.4694(4) 0.5284(3) 0.4132(3) 0.0607(15) Uani 1 1 d . . . . .
H63A H 0.433290 0.568567 0.424880 0.091 Uiso 1 1 calc GR . . . .
H63B H 0.520159 0.513091 0.447387 0.091 Uiso 1 1 calc GR . . . .
H63C H 0.418366 0.492583 0.401244 0.091 Uiso 1 1 calc GR . . . .
C64 C 0.5920(4) 0.4866(2) 0.3463(3) 0.0564(15) Uani 1 1 d . . . . .
H64A H 0.547307 0.447080 0.336428 0.085 Uiso 1 1 calc GR . . . .
H64B H 0.644266 0.476633 0.381586 0.085 Uiso 1 1 calc GR . . . .
H64C H 0.627295 0.497725 0.311937 0.085 Uiso 1 1 calc GR . . . .
N1 N 0.7973(2) 0.80718(14) 0.36367(15) 0.0227(7) Uani 1 1 d . . . . .
N2 N 0.7872(2) 0.69474(14) 0.36320(15) 0.0219(7) Uani 1 1 d . . . . .
N3 N 0.5142(2) 0.77402(14) 0.39501(15) 0.0248(7) Uani 1 1 d . . . . .
N4 N 0.4933(2) 0.68710(14) 0.33003(15) 0.0246(8) Uani 1 1 d . . . . .
P1 P 0.99452(8) 0.75722(5) 0.38085(5) 0.0281(2) Uani 1 1 d . . . . .


_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 C1 2.308(4) . ?
Lu1 C2 2.742(4) . ?
Lu1 C39 2.694(4) . ?
Lu1 N1 2.305(3) . ?
Lu1 N2 2.316(3) . ?
Lu1 N3 2.244(3) . ?
Lu1 N4 2.308(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.335(4) . ?
C2 N2 1.327(4) . ?
C2 P1 1.878(4) . ?
C3 C4 1.411(6) . ?
C3 C8 1.393(6) . ?
C3 N2 1.432(4) . ?
C4 C5 1.394(5) . ?
C4 C12 1.503(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(5) . ?
C8 C9 1.521(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.515(6) . ?
C9 C11 1.521(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.527(6) . ?
C12 C14 1.522(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.413(5) . ?
C15 C20 1.411(6) . ?
C15 N1 1.436(5) . ?
C16 C17 1.392(5) . ?
C16 C24 1.494(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(6) . ?
C20 C21 1.516(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.538(7) . ?
C21 C23 1.514(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.511(6) . ?
C24 C26 1.523(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.379(6) . ?
C27 C32 1.379(6) . ?
C27 P1 1.835(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(8) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.387(6) . ?
C33 C38 1.398(6) . ?
C33 P1 1.820(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.369(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.501(5) . ?
C39 N3 1.340(5) . ?
C39 N4 1.328(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.388(6) . ?
C41 C43 1.398(6) . ?
C41 C50 1.520(6) . ?
C42 C46 1.398(5) . ?
C42 N3 1.430(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.361(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(6) . ?
C46 C47 1.523(6) . ?
C47 H47 1.0000 . ?
C47 C48 1.513(7) . ?
C47 C49 1.521(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.505(7) . ?
C50 C52 1.501(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.398(5) . ?
C53 C58 1.398(6) . ?
C53 N4 1.429(5) . ?
C54 C55 1.385(6) . ?
C54 C62 1.511(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.364(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.366(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(6) . ?
C58 C59 1.514(6) . ?
C59 H59 1.0000 . ?
C59 C60 1.516(7) . ?
C59 C61 1.518(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.530(7) . ?
C62 C64 1.509(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
C1 Lu1 C2 111.18(15) . . ?
C1 Lu1 C39 105.57(15) . . ?
C1 Lu1 N2 127.61(16) . . ?
C39 Lu1 C2 142.95(11) . . ?
N1 Lu1 C1 93.43(15) . . ?
N1 Lu1 C2 29.06(10) . . ?
N1 Lu1 C39 146.05(12) . . ?
N1 Lu1 N2 57.84(11) . . ?
N1 Lu1 N4 163.78(11) . . ?
N2 Lu1 C2 28.88(10) . . ?
N2 Lu1 C39 122.68(11) . . ?
N3 Lu1 C1 107.38(16) . . ?
N3 Lu1 C2 127.89(12) . . ?
N3 Lu1 C39 29.75(11) . . ?
N3 Lu1 N1 117.81(12) . . ?
N3 Lu1 N2 124.47(12) . . ?
N3 Lu1 N4 59.17(11) . . ?
N4 Lu1 C1 102.68(15) . . ?
N4 Lu1 C2 137.85(11) . . ?
N4 Lu1 C39 29.51(11) . . ?
N4 Lu1 N2 109.29(11) . . ?
Lu1 C1 H1A 109.5 . . ?
Lu1 C1 H1B 109.5 . . ?
Lu1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 Lu1 57.00(18) . . ?
N1 C2 P1 114.2(3) . . ?
N2 C2 Lu1 57.43(18) . . ?
N2 C2 N1 114.2(3) . . ?
N2 C2 P1 131.5(3) . . ?
P1 C2 Lu1 167.94(18) . . ?
C4 C3 N2 116.9(3) . . ?
C8 C3 C4 121.2(3) . . ?
C8 C3 N2 121.6(4) . . ?
C3 C4 C12 121.2(3) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C12 120.8(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 118.1(4) . . ?
C3 C8 C9 122.6(3) . . ?
C7 C8 C9 119.2(4) . . ?
C8 C9 H9 107.6 . . ?
C8 C9 C11 110.7(4) . . ?
C10 C9 C8 113.6(4) . . ?
C10 C9 H9 107.6 . . ?
C10 C9 C11 109.3(4) . . ?
C11 C9 H9 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12 107.4 . . ?
C4 C12 C13 115.1(4) . . ?
C4 C12 C14 109.2(4) . . ?
C13 C12 H12 107.4 . . ?
C14 C12 H12 107.4 . . ?
C14 C12 C13 110.2(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 117.7(4) . . ?
C20 C15 C16 120.8(3) . . ?
C20 C15 N1 121.4(3) . . ?
C15 C16 C24 121.4(3) . . ?
C17 C16 C15 117.4(4) . . ?
C17 C16 C24 121.0(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C21 124.1(4) . . ?
C19 C20 C15 118.0(4) . . ?
C19 C20 C21 117.7(4) . . ?
C20 C21 H21 108.1 . . ?
C20 C21 C22 113.1(4) . . ?
C22 C21 H21 108.1 . . ?
C23 C21 C20 111.4(4) . . ?
C23 C21 H21 108.1 . . ?
C23 C21 C22 107.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24 107.9 . . ?
C16 C24 C25 115.2(4) . . ?
C16 C24 C26 108.4(4) . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C26 109.3(4) . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.9(5) . . ?
C28 C27 P1 124.5(3) . . ?
C32 C27 P1 116.6(4) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(5) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.9(5) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C31 120.1(5) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 H33 93.3 . . ?
C34 C33 C38 117.9(4) . . ?
C34 C33 P1 123.6(4) . . ?
C38 C33 H33 93.3 . . ?
C38 C33 P1 117.6(3) . . ?
P1 C33 H33 93.3 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(5) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.4 . . ?
C37 C38 C33 121.1(5) . . ?
C37 C38 H38 119.4 . . ?
C40 C39 Lu1 175.4(3) . . ?
N3 C39 Lu1 56.2(2) . . ?
N3 C39 C40 121.6(4) . . ?
N4 C39 Lu1 58.92(19) . . ?
N4 C39 C40 123.6(3) . . ?
N4 C39 N3 114.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 118.8(4) . . ?
C42 C41 C50 122.4(4) . . ?
C43 C41 C50 118.9(4) . . ?
C41 C42 C46 121.0(4) . . ?
C41 C42 N3 118.4(3) . . ?
C46 C42 N3 120.4(4) . . ?
C41 C43 H43 119.8 . . ?
C44 C43 C41 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(4) . . ?
C46 C45 H45 119.3 . . ?
C42 C46 C47 122.4(4) . . ?
C45 C46 C42 118.2(4) . . ?
C45 C46 C47 119.4(4) . . ?
C46 C47 H47 107.8 . . ?
C48 C47 C46 111.2(4) . . ?
C48 C47 H47 107.8 . . ?
C48 C47 C49 109.5(4) . . ?
C49 C47 C46 112.6(4) . . ?
C49 C47 H47 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C50 H50 107.2 . . ?
C51 C50 C41 112.1(4) . . ?
C51 C50 H50 107.2 . . ?
C52 C50 C41 111.8(4) . . ?
C52 C50 H50 107.2 . . ?
C52 C50 C51 111.0(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N4 119.6(4) . . ?
C58 C53 C54 120.2(4) . . ?
C58 C53 N4 120.1(3) . . ?
C53 C54 C62 121.9(3) . . ?
C55 C54 C53 118.9(4) . . ?
C55 C54 C62 119.1(4) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.5(4) . . ?
C56 C55 H55 119.2 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.2(4) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 119.0 . . ?
C56 C57 C58 122.1(5) . . ?
C58 C57 H57 119.0 . . ?
C53 C58 C59 122.9(4) . . ?
C57 C58 C53 118.0(4) . . ?
C57 C58 C59 119.1(4) . . ?
C58 C59 H59 107.6 . . ?
C58 C59 C60 110.9(4) . . ?
C58 C59 C61 112.2(4) . . ?
C60 C59 H59 107.6 . . ?
C60 C59 C61 110.7(4) . . ?
C61 C59 H59 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 H62 107.4 . . ?
C54 C62 C63 110.7(4) . . ?
C63 C62 H62 107.4 . . ?
C64 C62 C54 113.6(4) . . ?
C64 C62 H62 107.4 . . ?
C64 C62 C63 110.0(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C2 N1 Lu1 93.9(2) . . ?
C2 N1 C15 121.6(3) . . ?
C15 N1 Lu1 141.0(2) . . ?
C2 N2 Lu1 93.7(2) . . ?
C2 N2 C3 125.9(3) . . ?
C3 N2 Lu1 138.4(2) . . ?
C39 N3 Lu1 94.1(2) . . ?
C39 N3 C42 120.7(3) . . ?
C42 N3 Lu1 145.1(2) . . ?
C39 N4 Lu1 91.6(2) . . ?
C39 N4 C53 121.2(3) . . ?
C53 N4 Lu1 144.7(3) . . ?
C27 P1 C2 101.12(18) . . ?
C33 P1 C2 111.76(17) . . ?
C33 P1 C27 101.9(2) . . ?


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

data_mo_220603c_a
_audit_block_doi                 10.5517/ccdc.csd.cc2l67ln
_database_code_depnum_ccdc_archive 'CCDC 2389281'
loop_
_audit_author_name
_audit_author_address
'Jiang Wen'
;Fudan University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT232_mo_220603c_a        
;
PROBLEM: Hirshfeld Test Diff (M-X)  Y1       --C1       .       10.1 s.u.
RESPONSE: Bond involving the heaviest atom(Y) in the structure; relevant atomic sites have been checked and they were found to be consistent with the chemistry performed
;
# Added during the CSD deposition process: Monday 07 October 2024 10:37 AM
# end Validation Reply Form

_audit_creation_date             2024-10-07
_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         'C82 H110 Al2 N4 P2 Y2'
_chemical_formula_sum            'C82 H110 Al2 N4 P2 Y2'
_chemical_formula_weight         1445.45
_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'
Al Al 0.0645 0.0514 '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'
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                   12.0176(6)
_cell_length_b                   18.7006(11)
_cell_length_c                   19.4040(11)
_cell_angle_alpha                66.611(2)
_cell_angle_beta                 78.717(2)
_cell_angle_gamma                79.637(2)
_cell_volume                     3899.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.386
_cell_measurement_theta_min      2.229
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1667 before and 0.0785 after correction. The Ratio of minimum to maximum transmission is 0.6269. 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    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            85131
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      193.29
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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                10950
_reflns_number_total             13652
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.343
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         13652
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.045
_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)+(0.0288P)²+1.4177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-H2
 0.98 with sigma of 0.02
 C1-H1c
 0.98 with sigma of 0.02
 C1-H1a
 0.98 with sigma of 0.02
 H1c-H1b
 1.6 with sigma of 0.02
 H1b-H1a
 1.6 with sigma of 0.02
 H1c-H1a
 1.6 with sigma of 0.02
 C1-H1b
 0.96 with sigma of 0.02
3. Rigid bond restraints
 Y1, C1, Y2, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.2 and sigma for terminal atoms of 0.4
5.a Ternary CH refined with riding coordinates:
 C28(H28), C68(H68), C16(H16), C31(H31), C65(H65), C19(H19), C56(H56), C53(H53)
5.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C61(H61), C35(H35), C82(H82), C72(H72), C24(H24), C41(H41),
 C78(H78), C43(H43), C45(H45), C79(H79), C14(H14), C25(H25), C36(H36), C12(H12),
  C63(H63), C39(H39), C80(H80), C76(H76), C62(H62), C44(H44), C74(H74),
 C81(H81), C51(H51), C75(H75), C49(H49), C73(H73), C42(H42), C13(H13), C37(H37),
  C38(H38), C50(H50)
5.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C70(H70a,H70b,H70c), C30(H30a,H30b,H30c), C69(H69a,H69b,
 H69c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C17(H17a,H17b,H17c), C18(H18a,
 H18b,H18c), C21(H21a,H21b,H21c), C29(H29a,H29b,H29c), C55(H55a,H55b,H55c),
 C66(H66a,H66b,H66c), C57(H57a,H57b,H57c), C20(H20a,H20b,H20c), C58(H58a,H58b,
 H58c), C4(H4a,H4b,H4c), C54(H54a,H54b,H54c), C67(H67a,H67b,H67c)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.73952(2) 0.43114(2) 0.74478(2) 0.02302(7) Uani 1 1 d . U . . .
Y2 Y 0.69481(2) 0.62518(2) 0.75054(2) 0.02216(7) Uani 1 1 d . U . . .
P2 P 0.55413(5) 0.87849(4) 0.74551(4) 0.02228(15) Uani 1 1 d . . . . .
P1 P 0.75301(5) 0.18043(4) 0.73950(4) 0.02174(15) Uani 1 1 d . . . . .
Al2 Al 0.69410(6) 0.47014(4) 0.88679(4) 0.02296(17) Uani 1 1 d . . . . .
Al1 Al 0.91914(6) 0.54149(5) 0.70141(4) 0.02503(18) Uani 1 1 d . . . . .
N3 N 0.70892(16) 0.74255(12) 0.76493(11) 0.0220(5) Uani 1 1 d . . . . .
N1 N 0.65738(16) 0.34118(12) 0.71346(11) 0.0209(4) Uani 1 1 d . . . . .
N4 N 0.55145(16) 0.73612(12) 0.72077(11) 0.0202(4) Uani 1 1 d . . . . .
N2 N 0.82797(16) 0.30370(11) 0.75819(11) 0.0192(4) Uani 1 1 d . . . . .
C22 C 0.93066(19) 0.25190(14) 0.77708(14) 0.0208(5) Uani 1 1 d . . . . .
C9 C 0.74082(19) 0.28326(14) 0.73736(13) 0.0180(5) Uani 1 1 d . . . . .
C27 C 0.9656(2) 0.23276(15) 0.84875(14) 0.0243(6) Uani 1 1 d . . . . .
C34 C 0.7786(2) 0.12270(14) 0.83796(14) 0.0237(6) Uani 1 1 d . . . . .
C46 C 0.60470(19) 0.77771(14) 0.74464(13) 0.0190(5) Uani 1 1 d . . . . .
C59 C 0.4618(2) 0.77005(14) 0.67378(14) 0.0219(5) Uani 1 1 d . . . . .
C60 C 0.3487(2) 0.75096(15) 0.70182(14) 0.0251(6) Uani 1 1 d . . . . .
C71 C 0.5733(2) 0.86409(15) 0.84175(14) 0.0243(6) Uani 1 1 d . . . . .
C64 C 0.4912(2) 0.81530(16) 0.59653(14) 0.0283(6) Uani 1 1 d . . . . .
C10 C 0.5727(2) 0.33754(14) 0.67175(14) 0.0222(5) Uani 1 1 d . . . . .
C47 C 0.7859(2) 0.77783(15) 0.78718(15) 0.0250(6) Uani 1 1 d . . . . .
C28 C 0.9138(2) 0.27637(16) 0.90120(14) 0.0279(6) Uani 1 1 d . . . . .
H28 H 0.843290 0.310018 0.881931 0.033 Uiso 1 1 calc R . . . .
C40 C 0.6112(2) 0.15382(14) 0.74234(14) 0.0233(6) Uani 1 1 d . . . . .
C8 C 0.5656(2) 0.56175(19) 0.87858(19) 0.0336(7) Uani 1 1 d . . . . .
C23 C 1.0032(2) 0.22359(15) 0.72379(14) 0.0246(6) Uani 1 1 d . . . . .
C15 C 0.4575(2) 0.32962(15) 0.70598(15) 0.0256(6) Uani 1 1 d . . . . .
C77 C 0.3969(2) 0.89955(14) 0.75150(14) 0.0233(6) Uani 1 1 d . . . . .
C6 C 0.6091(3) 0.3885(2) 0.8780(2) 0.0356(7) Uani 1 1 d . . . . .
C68 C 0.3127(2) 0.69789(15) 0.78290(14) 0.0264(6) Uani 1 1 d . . . . .
H68 H 0.373438 0.692948 0.813656 0.032 Uiso 1 1 calc R . . . .
C26 C 1.0590(2) 0.17707(16) 0.86936(16) 0.0318(6) Uani 1 1 d . . . . .
H26 H 1.080202 0.162346 0.918237 0.038 Uiso 1 1 calc R . . . .
C61 C 0.2675(2) 0.78154(18) 0.65192(16) 0.0385(7) Uani 1 1 d . . . . .
H61 H 0.191069 0.769560 0.670160 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6031(2) 0.34937(16) 0.59470(15) 0.0278(6) Uani 1 1 d . . . . .
C35 C 0.7174(2) 0.13641(16) 0.90102(15) 0.0294(6) Uani 1 1 d . . . . .
H35 H 0.663172 0.181573 0.894255 0.035 Uiso 1 1 calc R . . . .
C82 C 0.3244(2) 0.89549(17) 0.81816(16) 0.0326(6) Uani 1 1 d . . . . .
H82 H 0.352381 0.868783 0.865496 0.039 Uiso 1 1 calc R . . . .
C16 C 0.4163(2) 0.33071(16) 0.78473(15) 0.0286(6) Uani 1 1 d . . . . .
H16 H 0.481739 0.309761 0.814802 0.034 Uiso 1 1 calc R . . . .
C2 C 0.8157(2) 0.50331(15) 0.79900(14) 0.0216(5) Uani 1 1 d D . . . .
C31 C 0.9938(2) 0.25637(17) 0.63903(15) 0.0307(6) Uani 1 1 d . . . . .
H31 H 0.916029 0.285599 0.631446 0.037 Uiso 1 1 calc R . . . .
C72 C 0.5406(2) 0.80082(16) 0.90713(16) 0.0328(6) Uani 1 1 d . . . . .
H72 H 0.512800 0.758515 0.902851 0.039 Uiso 1 1 calc R . . . .
C65 C 0.6140(2) 0.82995(17) 0.56085(15) 0.0337(7) Uani 1 1 d . . . . .
H65 H 0.662423 0.807725 0.602663 0.040 Uiso 1 1 calc R . . . .
C48 C 0.8244(2) 0.73654(16) 0.85844(15) 0.0287(6) Uani 1 1 d . . . . .
C5 C 0.8660(3) 0.65761(19) 0.64215(19) 0.0383(7) Uani 1 1 d . . . . .
C24 C 1.0962(2) 0.16835(16) 0.74782(16) 0.0315(6) Uani 1 1 d . . . . .
H24 H 1.143321 0.147822 0.713010 0.038 Uiso 1 1 calc R . . . .
C41 C 0.5313(2) 0.12881(18) 0.80688(16) 0.0347(7) Uani 1 1 d . . . . .
H41 H 0.542147 0.133652 0.851984 0.042 Uiso 1 1 calc R . . . .
C7 C 0.7343(2) 0.42738(18) 0.99027(15) 0.0365(7) Uani 1 1 d . . . . .
H7A H 0.710252 0.374772 1.017348 0.055 Uiso 1 1 calc GR . . . .
H7B H 0.695662 0.461637 1.017094 0.055 Uiso 1 1 calc GR . . . .
H7C H 0.817178 0.424438 0.987900 0.055 Uiso 1 1 calc GR . . . .
C78 C 0.3516(2) 0.93856(16) 0.68350(16) 0.0323(6) Uani 1 1 d . . . . .
H78 H 0.399158 0.943008 0.637023 0.039 Uiso 1 1 calc R . . . .
C43 C 0.4187(2) 0.08930(16) 0.74186(18) 0.0356(7) Uani 1 1 d . . . . .
H43 H 0.353136 0.067735 0.741551 0.043 Uiso 1 1 calc R . . . .
C19 C 0.7197(2) 0.37225(17) 0.55075(15) 0.0338(7) Uani 1 1 d . . . . .
H19 H 0.770583 0.365890 0.588375 0.041 Uiso 1 1 calc R . . . .
C45 C 0.5933(2) 0.14523(16) 0.67718(16) 0.0332(7) Uani 1 1 d . . . . .
H45 H 0.646882 0.161266 0.632413 0.040 Uiso 1 1 calc R . . . .
C52 C 0.8310(2) 0.84843(16) 0.73739(16) 0.0308(6) Uani 1 1 d . . . . .
C79 C 0.2385(2) 0.97097(17) 0.68250(18) 0.0386(7) Uani 1 1 d . . . . .
H79 H 0.208731 0.995901 0.635655 0.046 Uiso 1 1 calc R . . . .
C56 C 0.8095(2) 0.65101(17) 0.90623(16) 0.0341(7) Uani 1 1 d . . . . .
H56 H 0.757488 0.634129 0.882572 0.041 Uiso 1 1 calc R . . . .
C14 C 0.3792(2) 0.32721(17) 0.66295(16) 0.0363(7) Uani 1 1 d . . . . .
H14 H 0.302451 0.320012 0.685688 0.044 Uiso 1 1 calc R . . . .
C3 C 0.8931(3) 0.4893(2) 0.63034(18) 0.0369(7) Uani 1 1 d . . . . .
C25 C 1.1218(2) 0.14255(17) 0.82079(17) 0.0353(7) Uani 1 1 d . . . . .
H25 H 1.181754 0.101718 0.837273 0.042 Uiso 1 1 calc R . . . .
C70 C 0.1996(2) 0.72977(19) 0.81854(17) 0.0400(7) Uani 1 1 d . . . . .
H70A H 0.204637 0.783167 0.814144 0.060 Uiso 1 1 calc GR . . . .
H70B H 0.184216 0.696062 0.872182 0.060 Uiso 1 1 calc GR . . . .
H70C H 0.137539 0.730449 0.792095 0.060 Uiso 1 1 calc GR . . . .
C36 C 0.7346(3) 0.08486(18) 0.97377(17) 0.0409(7) Uani 1 1 d . . . . .
H36 H 0.689385 0.093389 1.016385 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5202(2) 0.34659(18) 0.55444(16) 0.0387(7) Uani 1 1 d . . . . .
H12 H 0.540449 0.352855 0.502695 0.046 Uiso 1 1 calc R . . . .
C63 C 0.4059(2) 0.84466(18) 0.54959(16) 0.0397(7) Uani 1 1 d . . . . .
H63 H 0.424718 0.876375 0.497677 0.048 Uiso 1 1 calc R . . . .
C30 C 0.9995(2) 0.33010(17) 0.89701(18) 0.0393(7) Uani 1 1 d . . . . .
H30A H 1.067573 0.298115 0.918460 0.059 Uiso 1 1 calc GR . . . .
H30B H 0.964365 0.363041 0.925925 0.059 Uiso 1 1 calc GR . . . .
H30C H 1.021198 0.363494 0.843984 0.059 Uiso 1 1 calc GR . . . .
C39 C 0.8608(2) 0.05753(16) 0.84990(17) 0.0365(7) Uani 1 1 d . . . . .
H39 H 0.903614 0.046876 0.807707 0.044 Uiso 1 1 calc R . . . .
C53 C 0.8232(2) 0.88690(17) 0.65315(16) 0.0365(7) Uani 1 1 d . . . . .
H53 H 0.761003 0.864974 0.642846 0.044 Uiso 1 1 calc R . . . .
C80 C 0.1691(2) 0.96723(17) 0.74903(18) 0.0373(7) Uani 1 1 d . . . . .
H80 H 0.091971 0.990432 0.748122 0.045 Uiso 1 1 calc R . . . .
C1 C 0.6174(2) 0.55878(18) 0.68326(19) 0.0391(7) Uani 1 1 d D U . . .
C76 C 0.6143(2) 0.92524(17) 0.84956(16) 0.0320(6) Uani 1 1 d . . . . .
H76 H 0.637521 0.968736 0.805713 0.038 Uiso 1 1 calc R . . . .
C69 C 0.3019(3) 0.61587(17) 0.78677(19) 0.0455(8) Uani 1 1 d . . . . .
H69A H 0.240596 0.619138 0.758568 0.068 Uiso 1 1 calc GR . . . .
H69B H 0.283975 0.581130 0.839816 0.068 Uiso 1 1 calc GR . . . .
H69C H 0.374102 0.594937 0.764413 0.068 Uiso 1 1 calc GR . . . .
C62 C 0.2947(3) 0.8284(2) 0.57724(17) 0.0463(8) Uani 1 1 d . . . . .
H62 H 0.237304 0.849570 0.544815 0.056 Uiso 1 1 calc R . . . .
C44 C 0.4967(3) 0.11306(18) 0.67788(17) 0.0410(8) Uani 1 1 d . . . . .
H44 H 0.484958 0.107569 0.633297 0.049 Uiso 1 1 calc R . . . .
C74 C 0.5886(3) 0.8608(2) 0.98442(18) 0.0445(8) Uani 1 1 d . . . . .
H74 H 0.593487 0.859848 1.033064 0.053 Uiso 1 1 calc R . . . .
C81 C 0.2119(2) 0.92981(18) 0.81658(17) 0.0382(7) Uani 1 1 d . . . . .
H81 H 0.164362 0.927337 0.862579 0.046 Uiso 1 1 calc R . . . .
C51 C 0.8980(2) 0.88124(18) 0.76623(18) 0.0400(7) Uani 1 1 d . . . . .
H51 H 0.926093 0.929768 0.734436 0.048 Uiso 1 1 calc R . . . .
C75 C 0.6215(3) 0.9231(2) 0.92097(18) 0.0429(8) Uani 1 1 d . . . . .
H75 H 0.649377 0.965119 0.925680 0.051 Uiso 1 1 calc R . . . .
C32 C 1.0827(2) 0.31480(19) 0.59722(17) 0.0438(8) Uani 1 1 d . . . . .
H32A H 1.071731 0.354830 0.619375 0.066 Uiso 1 1 calc GR . . . .
H32B H 1.073186 0.339964 0.543456 0.066 Uiso 1 1 calc GR . . . .
H32C H 1.159671 0.286796 0.602226 0.066 Uiso 1 1 calc GR . . . .
C33 C 1.0107(2) 0.1931(2) 0.60524(17) 0.0443(8) Uani 1 1 d . . . . .
H33A H 1.088125 0.165701 0.609630 0.067 Uiso 1 1 calc GR . . . .
H33B H 0.999903 0.217659 0.551678 0.067 Uiso 1 1 calc GR . . . .
H33C H 0.954915 0.155531 0.632805 0.067 Uiso 1 1 calc GR . . . .
C17 C 0.3167(2) 0.28221(19) 0.82849(18) 0.0432(8) Uani 1 1 d . . . . .
H17A H 0.248112 0.306812 0.803989 0.065 Uiso 1 1 calc GR . . . .
H17B H 0.302152 0.279886 0.880783 0.065 Uiso 1 1 calc GR . . . .
H17C H 0.336281 0.228970 0.828629 0.065 Uiso 1 1 calc GR . . . .
C49 C 0.8909(2) 0.77322(19) 0.88347(18) 0.0393(7) Uani 1 1 d . . . . .
H49 H 0.913282 0.747194 0.932582 0.047 Uiso 1 1 calc R . . . .
C73 C 0.5480(2) 0.79882(19) 0.97827(17) 0.0407(7) Uani 1 1 d . . . . .
H73 H 0.525601 0.755418 1.022465 0.049 Uiso 1 1 calc R . . . .
C42 C 0.4357(2) 0.09676(18) 0.80621(18) 0.0404(7) Uani 1 1 d . . . . .
H42 H 0.381969 0.079967 0.850763 0.048 Uiso 1 1 calc R . . . .
C13 C 0.4098(2) 0.33494(19) 0.58867(17) 0.0417(8) Uani 1 1 d . . . . .
H13 H 0.354859 0.332250 0.560882 0.050 Uiso 1 1 calc R . . . .
C18 C 0.3786(3) 0.41528(18) 0.77815(19) 0.0470(8) Uani 1 1 d . . . . .
H18A H 0.441026 0.447285 0.750061 0.070 Uiso 1 1 calc GR . . . .
H18B H 0.358858 0.416997 0.828964 0.070 Uiso 1 1 calc GR . . . .
H18C H 0.311766 0.435878 0.751201 0.070 Uiso 1 1 calc GR . . . .
C37 C 0.8172(3) 0.02135(19) 0.98437(19) 0.0495(9) Uani 1 1 d . . . . .
H37 H 0.830080 -0.013185 1.034186 0.059 Uiso 1 1 calc R . . . .
C38 C 0.8806(3) 0.00815(18) 0.9228(2) 0.0489(9) Uani 1 1 d . . . . .
H38 H 0.938533 -0.035057 0.930029 0.059 Uiso 1 1 calc R . . . .
C21 C 0.7089(3) 0.45857(19) 0.49802(18) 0.0526(9) Uani 1 1 d . . . . .
H21A H 0.663037 0.466056 0.458634 0.079 Uiso 1 1 calc GR . . . .
H21B H 0.785108 0.474275 0.474309 0.079 Uiso 1 1 calc GR . . . .
H21C H 0.671747 0.490756 0.527314 0.079 Uiso 1 1 calc GR . . . .
C29 C 0.8817(3) 0.2237(2) 0.98338(17) 0.0492(8) Uani 1 1 d . . . . .
H29A H 0.822692 0.192102 0.986538 0.074 Uiso 1 1 calc GR . . . .
H29B H 0.852441 0.256011 1.013690 0.074 Uiso 1 1 calc GR . . . .
H29C H 0.949318 0.188931 1.002875 0.074 Uiso 1 1 calc GR . . . .
C55 C 0.7955(3) 0.97598(19) 0.6242(2) 0.0538(9) Uani 1 1 d . . . . .
H55A H 0.724810 0.989847 0.653408 0.081 Uiso 1 1 calc GR . . . .
H55B H 0.785874 0.996006 0.570503 0.081 Uiso 1 1 calc GR . . . .
H55C H 0.858224 0.999267 0.630014 0.081 Uiso 1 1 calc GR . . . .
C66 C 0.6575(3) 0.7868(2) 0.50659(18) 0.0552(9) Uani 1 1 d . . . . .
H66A H 0.649465 0.730804 0.533654 0.083 Uiso 1 1 calc GR . . . .
H66B H 0.738117 0.793612 0.487189 0.083 Uiso 1 1 calc GR . . . .
H66C H 0.612783 0.808217 0.464175 0.083 Uiso 1 1 calc GR . . . .
C50 C 0.9244(3) 0.8455(2) 0.8391(2) 0.0466(8) Uani 1 1 d . . . . .
H50 H 0.965541 0.870843 0.858238 0.056 Uiso 1 1 calc R . . . .
C57 C 0.9250(3) 0.6010(2) 0.9034(2) 0.0545(9) Uani 1 1 d . . . . .
H57A H 0.956502 0.609711 0.850519 0.082 Uiso 1 1 calc GR . . . .
H57B H 0.914679 0.545478 0.931158 0.082 Uiso 1 1 calc GR . . . .
H57C H 0.977818 0.615884 0.926745 0.082 Uiso 1 1 calc GR . . . .
C20 C 0.7761(3) 0.3201(2) 0.50675(19) 0.0523(9) Uani 1 1 d . . . . .
H20A H 0.783444 0.265256 0.541787 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.852052 0.335529 0.481822 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.729075 0.326223 0.468414 0.078 Uiso 1 1 calc GR . . . .
C58 C 0.7569(3) 0.6351(2) 0.98883(18) 0.0556(9) Uani 1 1 d . . . . .
H58A H 0.805925 0.651368 1.013522 0.083 Uiso 1 1 calc GR . . . .
H58B H 0.750023 0.578949 1.015573 0.083 Uiso 1 1 calc GR . . . .
H58C H 0.681021 0.664806 0.990194 0.083 Uiso 1 1 calc GR . . . .
C4 C 1.0827(2) 0.5290(2) 0.70802(19) 0.0560(10) Uani 1 1 d . . . . .
H4A H 1.093032 0.527981 0.757269 0.084 Uiso 1 1 calc GR . . . .
H4B H 1.118189 0.572980 0.667391 0.084 Uiso 1 1 calc GR . . . .
H4C H 1.118596 0.479712 0.702720 0.084 Uiso 1 1 calc GR . . . .
C54 C 0.9356(3) 0.8656(2) 0.6083(2) 0.0542(9) Uani 1 1 d . . . . .
H54A H 0.997266 0.889218 0.614923 0.081 Uiso 1 1 calc GR . . . .
H54B H 0.927385 0.885442 0.554427 0.081 Uiso 1 1 calc GR . . . .
H54C H 0.953967 0.808434 0.627047 0.081 Uiso 1 1 calc GR . . . .
C67 C 0.6278(3) 0.91709(19) 0.52093(19) 0.0552(9) Uani 1 1 d . . . . .
H67A H 0.580473 0.940738 0.479903 0.083 Uiso 1 1 calc GR . . . .
H67B H 0.708081 0.923519 0.499857 0.083 Uiso 1 1 calc GR . . . .
H67C H 0.603791 0.942979 0.557406 0.083 Uiso 1 1 calc GR . . . .
H2 H 0.873(2) 0.493(2) 0.8298(17) 0.066(10) Uiso 1 1 d D . . . .
H6A H 0.555(3) 0.381(2) 0.925(2) 0.072(11) Uiso 1 1 d . . . . .
H3A H 0.823(3) 0.504(2) 0.605(2) 0.074(12) Uiso 1 1 d . . . . .
H3B H 0.958(3) 0.5075(19) 0.5920(19) 0.057(10) Uiso 1 1 d . . . . .
H6B H 0.565(3) 0.399(2) 0.845(2) 0.078(13) Uiso 1 1 d . . . . .
H3C H 0.912(3) 0.435(2) 0.647(2) 0.079(13) Uiso 1 1 d . . . . .
H6C H 0.647(3) 0.338(2) 0.884(2) 0.076(13) Uiso 1 1 d . . . . .
H8A H 0.521(3) 0.529(2) 0.927(2) 0.066(11) Uiso 1 1 d . . . . .
H8B H 0.570(3) 0.609(2) 0.888(2) 0.075(12) Uiso 1 1 d . . . . .
H5A H 0.930(3) 0.667(2) 0.600(2) 0.062(10) Uiso 1 1 d . . . . .
H5B H 0.809(3) 0.678(2) 0.614(2) 0.070(12) Uiso 1 1 d . . . . .
H8C H 0.514(3) 0.571(2) 0.848(2) 0.073(12) Uiso 1 1 d . . . . .
H5C H 0.870(3) 0.692(3) 0.665(2) 0.090(14) Uiso 1 1 d . . . . .
H1A H 0.613(5) 0.5034(10) 0.701(2) 0.24(3) Uiso 1 1 d D . . . .
H1B H 0.5810(18) 0.5775(13) 0.6344(10) 0.014(6) Uiso 1 1 d D . . . .
H1C H 0.560(3) 0.584(3) 0.7117(19) 0.17(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y2 3.6144(4) . ?
Y1 Al2 3.0472(8) . ?
Y1 Al1 3.0230(8) . ?
Y1 N1 2.4122(19) . ?
Y1 N2 2.363(2) . ?
Y1 C9 2.823(2) . ?
Y1 C6 2.646(3) . ?
Y1 C2 2.390(2) . ?
Y1 C3 2.593(3) . ?
Y1 C1 2.538(3) . ?
Y2 Al2 3.0512(8) . ?
Y2 Al1 3.0475(8) . ?
Y2 N3 2.359(2) . ?
Y2 N4 2.400(2) . ?
Y2 C46 2.828(2) . ?
Y2 C8 2.609(3) . ?
Y2 C2 2.414(2) . ?
Y2 C5 2.601(3) . ?
Y2 C1 2.508(3) . ?
P2 C46 1.879(2) . ?
P2 C71 1.833(3) . ?
P2 C77 1.849(2) . ?
P1 C9 1.886(2) . ?
P1 C34 1.839(3) . ?
P1 C40 1.844(2) . ?
Al2 C8 2.067(3) . ?
Al2 C6 2.060(3) . ?
Al2 C2 1.983(3) . ?
Al2 C7 1.968(3) . ?
Al1 C2 1.992(3) . ?
Al1 C5 2.062(3) . ?
Al1 C3 2.074(3) . ?
Al1 C4 1.961(3) . ?
N3 C46 1.359(3) . ?
N3 C47 1.442(3) . ?
N1 C9 1.336(3) . ?
N1 C10 1.445(3) . ?
N4 C46 1.345(3) . ?
N4 C59 1.440(3) . ?
N2 C22 1.436(3) . ?
N2 C9 1.356(3) . ?
C22 C27 1.420(3) . ?
C22 C23 1.423(3) . ?
C27 C28 1.522(4) . ?
C27 C26 1.389(4) . ?
C34 C35 1.390(4) . ?
C34 C39 1.396(4) . ?
C59 C60 1.414(3) . ?
C59 C64 1.407(4) . ?
C60 C68 1.515(4) . ?
C60 C61 1.396(3) . ?
C71 C72 1.395(4) . ?
C71 C76 1.394(3) . ?
C64 C65 1.526(4) . ?
C64 C63 1.396(4) . ?
C10 C15 1.419(3) . ?
C10 C11 1.404(4) . ?
C47 C48 1.413(4) . ?
C47 C52 1.418(4) . ?
C28 C30 1.533(4) . ?
C28 C29 1.520(4) . ?
C40 C41 1.391(4) . ?
C40 C45 1.397(3) . ?
C23 C31 1.530(4) . ?
C23 C24 1.393(4) . ?
C15 C16 1.518(4) . ?
C15 C14 1.392(3) . ?
C77 C82 1.394(4) . ?
C77 C78 1.394(3) . ?
C68 C70 1.533(4) . ?
C68 C69 1.533(4) . ?
C26 C25 1.380(4) . ?
C61 C62 1.373(4) . ?
C11 C19 1.528(4) . ?
C11 C12 1.400(3) . ?
C35 C36 1.388(4) . ?
C82 C81 1.389(4) . ?
C16 C17 1.535(4) . ?
C16 C18 1.525(4) . ?
C31 C32 1.539(4) . ?
C31 C33 1.532(4) . ?
C72 C73 1.386(4) . ?
C65 C66 1.530(4) . ?
C65 C67 1.526(4) . ?
C48 C56 1.520(4) . ?
C48 C49 1.400(4) . ?
C24 C25 1.381(4) . ?
C41 C42 1.393(4) . ?
C78 C79 1.386(4) . ?
C43 C44 1.369(4) . ?
C43 C42 1.367(4) . ?
C19 C21 1.528(4) . ?
C19 C20 1.528(4) . ?
C45 C44 1.396(4) . ?
C52 C53 1.517(4) . ?
C52 C51 1.401(4) . ?
C79 C80 1.377(4) . ?
C56 C57 1.532(4) . ?
C56 C58 1.533(4) . ?
C14 C13 1.371(4) . ?
C36 C37 1.378(4) . ?
C12 C13 1.375(4) . ?
C63 C62 1.378(4) . ?
C39 C38 1.387(4) . ?
C53 C55 1.527(4) . ?
C53 C54 1.538(4) . ?
C80 C81 1.371(4) . ?
C76 C75 1.389(4) . ?
C74 C75 1.366(4) . ?
C74 C73 1.390(4) . ?
C51 C50 1.376(4) . ?
C49 C50 1.367(4) . ?
C37 C38 1.372(5) . ?

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
Al2 Y1 Y2 53.703(16) . . ?
Al1 Y1 Y2 53.771(16) . . ?
Al1 Y1 Al2 81.54(2) . . ?
N1 Y1 Y2 143.75(5) . . ?
N1 Y1 Al2 130.88(5) . . ?
N1 Y1 Al1 147.36(5) . . ?
N1 Y1 C9 28.21(6) . . ?
N1 Y1 C6 89.20(8) . . ?
N1 Y1 C3 105.03(8) . . ?
N1 Y1 C1 101.24(8) . . ?
N2 Y1 Y2 159.54(4) . . ?
N2 Y1 Al2 116.52(5) . . ?
N2 Y1 Al1 109.88(5) . . ?
N2 Y1 N1 56.71(6) . . ?
N2 Y1 C9 28.59(6) . . ?
N2 Y1 C6 95.90(9) . . ?
N2 Y1 C2 118.50(7) . . ?
N2 Y1 C3 89.47(9) . . ?
N2 Y1 C1 154.70(9) . . ?
C9 Y1 Y2 171.70(5) . . ?
C9 Y1 Al2 127.12(5) . . ?
C9 Y1 Al1 133.52(5) . . ?
C6 Y1 Y2 85.98(7) . . ?
C6 Y1 Al2 41.68(7) . . ?
C6 Y1 Al1 123.07(7) . . ?
C6 Y1 C9 91.17(9) . . ?
C2 Y1 Y2 41.47(6) . . ?
C2 Y1 Al2 40.57(6) . . ?
C2 Y1 Al1 41.13(6) . . ?
C2 Y1 N1 169.54(8) . . ?
C2 Y1 C9 145.72(8) . . ?
C2 Y1 C6 81.94(9) . . ?
C2 Y1 C3 83.58(9) . . ?
C2 Y1 C1 85.28(9) . . ?
C3 Y1 Y2 84.33(7) . . ?
C3 Y1 Al2 124.02(7) . . ?
C3 Y1 Al1 42.49(7) . . ?
C3 Y1 C9 99.87(8) . . ?
C3 Y1 C6 165.41(10) . . ?
C1 Y1 Y2 43.92(7) . . ?
C1 Y1 Al2 86.84(8) . . ?
C1 Y1 Al1 81.72(7) . . ?
C1 Y1 C9 128.94(8) . . ?
C1 Y1 C6 95.99(11) . . ?
C1 Y1 C3 84.52(11) . . ?
Al2 Y2 Y1 53.602(15) . . ?
Al1 Y2 Y1 53.146(15) . . ?
Al1 Y2 Al2 81.08(2) . . ?
N3 Y2 Y1 166.13(5) . . ?
N3 Y2 Al2 120.47(5) . . ?
N3 Y2 Al1 115.69(5) . . ?
N3 Y2 N4 56.83(6) . . ?
N3 Y2 C46 28.59(6) . . ?
N3 Y2 C8 97.39(9) . . ?
N3 Y2 C2 125.57(7) . . ?
N3 Y2 C5 88.13(9) . . ?
N3 Y2 C1 148.10(9) . . ?
N4 Y2 Y1 137.04(4) . . ?
N4 Y2 Al2 129.74(5) . . ?
N4 Y2 Al1 148.86(5) . . ?
N4 Y2 C46 28.33(6) . . ?
N4 Y2 C8 87.95(8) . . ?
N4 Y2 C2 170.21(8) . . ?
N4 Y2 C5 107.58(9) . . ?
N4 Y2 C1 94.06(9) . . ?
C46 Y2 Y1 165.25(5) . . ?
C46 Y2 Al2 129.06(5) . . ?
C46 Y2 Al1 138.47(5) . . ?
C8 Y2 Y1 84.77(7) . . ?
C8 Y2 Al2 41.94(7) . . ?
C8 Y2 Al1 123.02(7) . . ?
C8 Y2 C46 91.37(8) . . ?
C2 Y2 Y1 40.96(6) . . ?
C2 Y2 Al2 40.49(6) . . ?
C2 Y2 Al1 40.74(6) . . ?
C2 Y2 C46 152.47(7) . . ?
C2 Y2 C8 82.34(9) . . ?
C2 Y2 C5 82.20(10) . . ?
C2 Y2 C1 85.42(9) . . ?
C5 Y2 Y1 86.39(7) . . ?
C5 Y2 Al2 122.68(8) . . ?
C5 Y2 Al1 41.90(7) . . ?
C5 Y2 C46 100.41(8) . . ?
C5 Y2 C8 163.94(10) . . ?
C1 Y2 Y1 44.58(8) . . ?
C1 Y2 Al2 87.27(8) . . ?
C1 Y2 Al1 81.69(7) . . ?
C1 Y2 C46 121.86(9) . . ?
C1 Y2 C8 93.90(10) . . ?
C1 Y2 C5 89.14(11) . . ?
C71 P2 C46 101.14(11) . . ?
C71 P2 C77 100.58(11) . . ?
C77 P2 C46 111.58(11) . . ?
C34 P1 C9 100.75(11) . . ?
C34 P1 C40 100.39(11) . . ?
C40 P1 C9 110.59(11) . . ?
Y1 Al2 Y2 72.696(18) . . ?
C8 Al2 Y1 111.36(10) . . ?
C8 Al2 Y2 57.50(9) . . ?
C6 Al2 Y1 58.68(9) . . ?
C6 Al2 Y2 114.30(11) . . ?
C6 Al2 C8 101.34(14) . . ?
C2 Al2 Y1 51.61(7) . . ?
C2 Al2 Y2 52.23(7) . . ?
C2 Al2 C8 109.57(12) . . ?
C2 Al2 C6 109.77(12) . . ?
C7 Al2 Y1 139.82(10) . . ?
C7 Al2 Y2 138.10(9) . . ?
C7 Al2 C8 108.21(13) . . ?
C7 Al2 C6 106.97(14) . . ?
C7 Al2 C2 119.44(11) . . ?
Y1 Al1 Y2 73.082(18) . . ?
C2 Al1 Y1 52.13(7) . . ?
C2 Al1 Y2 52.29(7) . . ?
C2 Al1 C5 108.98(12) . . ?
C2 Al1 C3 109.66(12) . . ?
C5 Al1 Y1 114.93(11) . . ?
C5 Al1 Y2 57.39(9) . . ?
C5 Al1 C3 101.40(15) . . ?
C3 Al1 Y1 57.60(9) . . ?
C3 Al1 Y2 110.10(10) . . ?
C4 Al1 Y1 135.19(12) . . ?
C4 Al1 Y2 140.13(12) . . ?
C4 Al1 C2 116.62(12) . . ?
C4 Al1 C5 109.63(15) . . ?
C4 Al1 C3 109.47(15) . . ?
C46 N3 Y2 95.27(13) . . ?
C46 N3 C47 124.2(2) . . ?
C47 N3 Y2 140.52(16) . . ?
C9 N1 Y1 93.24(13) . . ?
C9 N1 C10 123.0(2) . . ?
C10 N1 Y1 142.53(15) . . ?
C46 N4 Y2 93.83(14) . . ?
C46 N4 C59 123.6(2) . . ?
C59 N4 Y2 139.65(15) . . ?
C22 N2 Y1 142.59(14) . . ?
C9 N2 Y1 94.91(14) . . ?
C9 N2 C22 122.49(19) . . ?
C27 C22 N2 119.4(2) . . ?
C27 C22 C23 118.8(2) . . ?
C23 C22 N2 121.7(2) . . ?
P1 C9 Y1 174.03(11) . . ?
N1 C9 Y1 58.55(12) . . ?
N1 C9 P1 127.17(16) . . ?
N1 C9 N2 114.8(2) . . ?
N2 C9 Y1 56.50(12) . . ?
N2 C9 P1 117.96(17) . . ?
C22 C27 C28 123.2(2) . . ?
C26 C27 C22 119.0(2) . . ?
C26 C27 C28 117.5(2) . . ?
C35 C34 P1 124.8(2) . . ?
C35 C34 C39 118.1(2) . . ?
C39 C34 P1 116.9(2) . . ?
P2 C46 Y2 175.26(11) . . ?
N3 C46 Y2 56.14(12) . . ?
N3 C46 P2 119.29(16) . . ?
N4 C46 Y2 57.83(12) . . ?
N4 C46 P2 126.83(17) . . ?
N4 C46 N3 113.7(2) . . ?
C60 C59 N4 121.0(2) . . ?
C64 C59 N4 118.5(2) . . ?
C64 C59 C60 120.0(2) . . ?
C59 C60 C68 123.0(2) . . ?
C61 C60 C59 118.2(2) . . ?
C61 C60 C68 118.8(2) . . ?
C72 C71 P2 125.04(19) . . ?
C76 C71 P2 116.3(2) . . ?
C76 C71 C72 118.4(2) . . ?
C59 C64 C65 122.6(2) . . ?
C63 C64 C59 119.0(2) . . ?
C63 C64 C65 118.3(2) . . ?
C15 C10 N1 120.5(2) . . ?
C11 C10 N1 119.1(2) . . ?
C11 C10 C15 120.1(2) . . ?
C48 C47 N3 118.1(2) . . ?
C48 C47 C52 119.6(2) . . ?
C52 C47 N3 122.0(2) . . ?
C27 C28 C30 108.2(2) . . ?
C29 C28 C27 114.5(2) . . ?
C29 C28 C30 109.4(2) . . ?
C41 C40 P1 125.27(19) . . ?
C41 C40 C45 118.2(2) . . ?
C45 C40 P1 115.5(2) . . ?
Al2 C8 Y2 80.56(10) . . ?
C22 C23 C31 124.1(2) . . ?
C24 C23 C22 118.6(2) . . ?
C24 C23 C31 116.9(2) . . ?
C10 C15 C16 122.0(2) . . ?
C14 C15 C10 118.1(2) . . ?
C14 C15 C16 119.6(2) . . ?
C82 C77 P2 123.76(19) . . ?
C82 C77 C78 117.3(2) . . ?
C78 C77 P2 117.20(19) . . ?
Al2 C6 Y1 79.65(10) . . ?
C60 C68 C70 112.9(2) . . ?
C60 C68 C69 110.3(2) . . ?
C70 C68 C69 109.0(2) . . ?
C25 C26 C27 121.8(2) . . ?
C62 C61 C60 121.9(3) . . ?
C10 C11 C19 122.9(2) . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 C19 118.0(2) . . ?
C36 C35 C34 120.7(3) . . ?
C81 C82 C77 121.2(3) . . ?
C15 C16 C17 114.5(2) . . ?
C15 C16 C18 109.0(2) . . ?
C18 C16 C17 108.3(2) . . ?
Y1 C2 Y2 97.58(8) . . ?
Al2 C2 Y1 87.82(9) . . ?
Al2 C2 Y2 87.28(9) . . ?
Al2 C2 Al1 171.50(13) . . ?
Al1 C2 Y1 86.74(9) . . ?
Al1 C2 Y2 86.97(9) . . ?
C23 C31 C32 108.4(2) . . ?
C23 C31 C33 113.6(2) . . ?
C33 C31 C32 109.9(2) . . ?
C73 C72 C71 120.9(3) . . ?
C64 C65 C66 110.7(2) . . ?
C64 C65 C67 112.5(2) . . ?
C67 C65 C66 110.8(3) . . ?
C47 C48 C56 124.0(2) . . ?
C49 C48 C47 118.6(3) . . ?
C49 C48 C56 117.1(2) . . ?
Al1 C5 Y2 80.72(11) . . ?
C25 C24 C23 121.9(3) . . ?
C40 C41 C42 120.8(3) . . ?
C79 C78 C77 121.2(3) . . ?
C42 C43 C44 119.7(2) . . ?
C11 C19 C21 110.0(2) . . ?
C20 C19 C11 112.8(2) . . ?
C20 C19 C21 110.9(3) . . ?
C44 C45 C40 120.0(3) . . ?
C47 C52 C53 125.1(2) . . ?
C51 C52 C47 117.7(3) . . ?
C51 C52 C53 116.9(2) . . ?
C80 C79 C78 120.4(3) . . ?
C48 C56 C57 109.4(2) . . ?
C48 C56 C58 114.6(2) . . ?
C57 C56 C58 110.0(3) . . ?
C13 C14 C15 121.8(3) . . ?
Al1 C3 Y1 79.91(10) . . ?
C26 C25 C24 118.9(2) . . ?
C37 C36 C35 120.2(3) . . ?
C13 C12 C11 121.0(3) . . ?
C62 C63 C64 121.1(3) . . ?
C38 C39 C34 120.7(3) . . ?
C52 C53 C55 114.3(3) . . ?
C52 C53 C54 109.6(2) . . ?
C55 C53 C54 109.2(3) . . ?
C81 C80 C79 119.5(3) . . ?
Y2 C1 Y1 91.50(11) . . ?
C75 C76 C71 120.5(3) . . ?
C61 C62 C63 119.6(3) . . ?
C43 C44 C45 121.0(3) . . ?
C75 C74 C73 120.4(3) . . ?
C80 C81 C82 120.4(3) . . ?
C50 C51 C52 122.2(3) . . ?
C74 C75 C76 120.3(3) . . ?
C50 C49 C48 121.7(3) . . ?
C72 C73 C74 119.5(3) . . ?
C43 C42 C41 120.4(3) . . ?
C14 C13 C12 119.9(2) . . ?
C38 C37 C36 119.8(3) . . ?
C37 C38 C39 120.4(3) . . ?
C49 C50 C51 119.2(3) . . ?


_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_ga_221113b_a
_audit_block_doi                 10.5517/ccdc.csd.cc2l67nq
_database_code_depnum_ccdc_archive 'CCDC 2389283'
loop_
_audit_author_name
_audit_author_address
'Jiang Wen'
;Fudan University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
# Added during the CSD deposition process: Monday 07 October 2024 10:39 AM
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT094_ga_221113b_a        
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.60 Report
RESPONSE: Due to the thermal disorders of methyl groups.
;
# Added during the CSD deposition process: Monday 07 October 2024 10:38 AM
# end Validation Reply Form

_audit_creation_date             2024-10-07
_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 H115 Al3 N4 P2 Y2'
_chemical_formula_sum            'C84 H115 Al3 N4 P2 Y2'
_chemical_formula_weight         1501.49
_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 0.0148 0.0070 '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'
Al Al 0.1764 0.1845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4641 1.6216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.8360(19)
_cell_length_b                   12.2333(12)
_cell_length_c                   34.501(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.891(4)
_cell_angle_gamma                90
_cell_volume                     8352.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9731
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      59.334
_cell_measurement_theta_min      3.857
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1651 before and 0.0987 after correction. The Ratio of minimum to maximum transmission is 0.6647. 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    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            144943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.999
_diffrn_reflns_theta_max         52.999
_diffrn_reflns_theta_min         3.823
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12668
_reflns_number_total             14774
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         2.891
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         14774
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+12.9511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2c-H2a
 1.6 with sigma of 0.02
 H2c-H2b
 1.6 with sigma of 0.02
 C2-H2c
 1 with sigma of 0.01
 C2-H2b
 1 with sigma of 0.01
 C2-H2a
 1 with sigma of 0.01
 H2b-H2a
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Y2) = Uanis(C2)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C33(H33), C55(H55), C58(H58), C67(H67), C70(H70)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C26(H26), C27(H27), C28(H28), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C51(H51), C52(H52), C53(H53), C63(H63), C64(H64), C65(H65),
 C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80), C81(H81), C82(H82),
  C83(H83), C84(H84)
4.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C22(H22a,H22b,H22c), C23(H23a,H23b,
 H23c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C35(H35a,
 H35b,H35c), C56(H56a,H56b,H56c), C57(H57a,H57b,H57c), C59(H59a,H59b,H59c),
 C60(H60a,H60b,H60c), C68(H68a,H68b,H68c), C69(H69a,H69b,H69c), C71(H71a,H71b,
 H71c), C72(H72a,H72b,H72c)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.72321(2) 0.38443(2) 0.61782(2) 0.02544(7) Uani 1 1 d . . . . .
Y2 Y 0.55259(2) 0.39021(2) 0.65028(2) 0.02719(7) Uani 1 1 d . . . . .
Al1 Al 0.68099(5) 0.62947(8) 0.68627(3) 0.0473(3) Uani 1 1 d . . . . .
Al2 Al 0.68398(4) 0.39946(7) 0.70069(2) 0.02884(18) Uani 1 1 d . . . . .
Al3 Al 0.62247(4) 0.57234(6) 0.60903(2) 0.02911(18) Uani 1 1 d . . . . .
C1 C 0.65494(14) 0.4982(2) 0.65751(8) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.61618(14) 0.2634(2) 0.60611(8) 0.02719(7) Uani 1 1 d D . . . .
C3 C 0.52681(17) 0.5184(3) 0.59027(10) 0.0370(7) Uani 1 1 d . . . . .
C4 C 0.62669(19) 0.7340(3) 0.60804(11) 0.0491(8) Uani 1 1 d . . . . .
H4A H 0.612848 0.763090 0.632744 0.074 Uiso 1 1 calc GR . . . .
H4B H 0.596268 0.761642 0.586700 0.074 Uiso 1 1 calc GR . . . .
H4C H 0.673037 0.757225 0.604185 0.074 Uiso 1 1 calc GR . . . .
C5 C 0.67376(19) 0.5125(3) 0.56391(9) 0.0392(7) Uani 1 1 d . . . . .
C6 C 0.60689(18) 0.2949(3) 0.71149(11) 0.0419(8) Uani 1 1 d . . . . .
C7 C 0.71940(18) 0.4722(3) 0.74944(9) 0.0447(8) Uani 1 1 d . . . . .
H7A H 0.746457 0.420047 0.765443 0.067 Uiso 1 1 calc GR . . . .
H7B H 0.681528 0.497980 0.763827 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.747659 0.534559 0.743074 0.067 Uiso 1 1 calc GR . . . .
C8 C 0.75171(16) 0.2861(3) 0.68245(9) 0.0334(6) Uani 1 1 d . . . . .
C9 C 0.6225(3) 0.7034(4) 0.72147(14) 0.0891(18) Uani 1 1 d . . . . .
H9A H 0.585741 0.654160 0.727693 0.134 Uiso 1 1 calc GR . . . .
H9B H 0.603442 0.769393 0.708916 0.134 Uiso 1 1 calc GR . . . .
H9C H 0.648925 0.723527 0.745424 0.134 Uiso 1 1 calc GR . . . .
C10 C 0.7673(2) 0.7033(3) 0.68078(15) 0.0762(14) Uani 1 1 d . . . . .
H10A H 0.795946 0.695494 0.704911 0.114 Uiso 1 1 calc GR . . . .
H10B H 0.759240 0.781034 0.675402 0.114 Uiso 1 1 calc GR . . . .
H10C H 0.790008 0.670350 0.659286 0.114 Uiso 1 1 calc GR . . . .
C11 C 0.83802(13) 0.3188(2) 0.57823(7) 0.0262(6) Uani 1 1 d . . . . .
C12 C 0.89099(14) 0.4872(2) 0.60406(9) 0.0340(7) Uani 1 1 d . . . . .
C13 C 0.93354(16) 0.4898(3) 0.63860(9) 0.0435(8) Uani 1 1 d . . . . .
C14 C 0.9828(2) 0.5703(4) 0.64298(12) 0.0660(12) Uani 1 1 d . . . . .
H14 H 1.011568 0.572575 0.666149 0.079 Uiso 1 1 calc R . . . .
C15 C 0.9908(2) 0.6464(4) 0.61459(14) 0.0803(15) Uani 1 1 d . . . . .
H15 H 1.025193 0.700241 0.618061 0.096 Uiso 1 1 calc R . . . .
C16 C 0.9492(2) 0.6450(3) 0.58104(12) 0.0612(11) Uani 1 1 d . . . . .
H16 H 0.955028 0.698618 0.561619 0.073 Uiso 1 1 calc R . . . .
C17 C 0.89860(16) 0.5661(3) 0.57502(10) 0.0416(7) Uani 1 1 d . . . . .
C18 C 0.85253(17) 0.5748(3) 0.53828(10) 0.0431(8) Uani 1 1 d . . . . .
H18 H 0.821949 0.509700 0.537042 0.052 Uiso 1 1 calc R . . . .
C19 C 0.8085(2) 0.6778(3) 0.53975(15) 0.0719(13) Uani 1 1 d . . . . .
H19A H 0.784155 0.677037 0.563542 0.108 Uiso 1 1 calc GR . . . .
H19B H 0.775936 0.679226 0.517083 0.108 Uiso 1 1 calc GR . . . .
H19C H 0.837275 0.742888 0.539577 0.108 Uiso 1 1 calc GR . . . .
C20 C 0.8913(2) 0.5758(4) 0.50155(11) 0.0636(11) Uani 1 1 d . . . . .
H20A H 0.918211 0.642896 0.500839 0.095 Uiso 1 1 calc GR . . . .
H20B H 0.859329 0.572953 0.478648 0.095 Uiso 1 1 calc GR . . . .
H20C H 0.921376 0.512190 0.501580 0.095 Uiso 1 1 calc GR . . . .
C21 C 0.92538(16) 0.4122(3) 0.67206(9) 0.0426(8) Uani 1 1 d . . . . .
H21 H 0.899673 0.347016 0.661667 0.051 Uiso 1 1 calc R . . . .
C22 C 0.88366(19) 0.4666(3) 0.70209(11) 0.0535(9) Uani 1 1 d . . . . .
H22A H 0.907818 0.530864 0.712824 0.080 Uiso 1 1 calc GR . . . .
H22B H 0.876364 0.414755 0.723046 0.080 Uiso 1 1 calc GR . . . .
H22C H 0.839942 0.489256 0.689730 0.080 Uiso 1 1 calc GR . . . .
C23 C 0.99283(19) 0.3715(4) 0.69151(11) 0.0607(10) Uani 1 1 d . . . . .
H23A H 1.021157 0.342907 0.671628 0.091 Uiso 1 1 calc GR . . . .
H23B H 0.984128 0.313347 0.710065 0.091 Uiso 1 1 calc GR . . . .
H23C H 1.016183 0.432207 0.705210 0.091 Uiso 1 1 calc GR . . . .
C24 C 0.76802(14) 0.1640(2) 0.55496(8) 0.0297(6) Uani 1 1 d . . . . .
C25 C 0.74316(15) 0.1762(3) 0.51575(9) 0.0368(7) Uani 1 1 d . . . . .
C26 C 0.72903(18) 0.0816(3) 0.49417(11) 0.0522(9) Uani 1 1 d . . . . .
H26 H 0.714443 0.087880 0.467468 0.063 Uiso 1 1 calc R . . . .
C27 C 0.7356(2) -0.0201(3) 0.51049(12) 0.0608(11) Uani 1 1 d . . . . .
H27 H 0.726438 -0.083278 0.495032 0.073 Uiso 1 1 calc R . . . .
C28 C 0.75571(18) -0.0308(3) 0.54941(12) 0.0512(9) Uani 1 1 d . . . . .
H28 H 0.758205 -0.101679 0.560700 0.061 Uiso 1 1 calc R . . . .
C29 C 0.77239(15) 0.0600(2) 0.57249(9) 0.0355(7) Uani 1 1 d . . . . .
C30 C 0.79109(16) 0.0433(2) 0.61538(9) 0.0368(7) Uani 1 1 d . . . . .
H30 H 0.809042 0.114052 0.626326 0.044 Uiso 1 1 calc R . . . .
C31 C 0.84544(19) -0.0454(3) 0.62401(12) 0.0524(9) Uani 1 1 d . . . . .
H31A H 0.827755 -0.116558 0.615099 0.079 Uiso 1 1 calc GR . . . .
H31B H 0.857272 -0.048372 0.652033 0.079 Uiso 1 1 calc GR . . . .
H31C H 0.885784 -0.027612 0.610368 0.079 Uiso 1 1 calc GR . . . .
C32 C 0.72787(17) 0.0135(3) 0.63635(11) 0.0453(8) Uani 1 1 d . . . . .
H32A H 0.693040 0.069272 0.630967 0.068 Uiso 1 1 calc GR . . . .
H32B H 0.739384 0.009757 0.664391 0.068 Uiso 1 1 calc GR . . . .
H32C H 0.710782 -0.057703 0.627078 0.068 Uiso 1 1 calc GR . . . .
C33 C 0.72566(17) 0.2863(3) 0.49775(9) 0.0438(8) Uani 1 1 d . . . . .
H33 H 0.741113 0.344008 0.516863 0.053 Uiso 1 1 calc R . . . .
C34 C 0.64925(19) 0.2973(3) 0.49018(12) 0.0573(10) Uani 1 1 d . . . . .
H34A H 0.633746 0.249256 0.468672 0.086 Uiso 1 1 calc GR . . . .
H34B H 0.637945 0.373262 0.483410 0.086 Uiso 1 1 calc GR . . . .
H34C H 0.627009 0.276605 0.513604 0.086 Uiso 1 1 calc GR . . . .
C35 C 0.7589(3) 0.3087(5) 0.45987(13) 0.0960(19) Uani 1 1 d . . . . .
H35A H 0.807836 0.315978 0.465262 0.144 Uiso 1 1 calc GR . . . .
H35B H 0.740686 0.376517 0.448249 0.144 Uiso 1 1 calc GR . . . .
H35C H 0.749489 0.247893 0.441806 0.144 Uiso 1 1 calc GR . . . .
C36 C 0.91299(15) 0.1868(3) 0.51739(9) 0.0372(7) Uani 1 1 d . . . . .
C37 C 0.92235(17) 0.2120(3) 0.47858(10) 0.0497(9) Uani 1 1 d . . . . .
H37 H 0.926154 0.286164 0.470834 0.060 Uiso 1 1 calc R . . . .
C38 C 0.9261(2) 0.1292(4) 0.45138(11) 0.0652(12) Uani 1 1 d . . . . .
H38 H 0.932532 0.147305 0.425109 0.078 Uiso 1 1 calc R . . . .
C39 C 0.92067(19) 0.0216(4) 0.46178(13) 0.0657(12) Uani 1 1 d . . . . .
H39 H 0.922338 -0.034329 0.442783 0.079 Uiso 1 1 calc R . . . .
C40 C 0.91285(18) -0.0044(3) 0.49970(12) 0.0552(10) Uani 1 1 d . . . . .
H40 H 0.909476 -0.078943 0.507100 0.066 Uiso 1 1 calc R . . . .
C41 C 0.90979(16) 0.0773(3) 0.52760(10) 0.0438(8) Uani 1 1 d . . . . .
H41 H 0.905447 0.057880 0.553968 0.053 Uiso 1 1 calc R . . . .
C42 C 0.97850(15) 0.2579(2) 0.58764(9) 0.0342(6) Uani 1 1 d . . . . .
C43 C 0.96661(18) 0.1789(3) 0.61505(10) 0.0461(8) Uani 1 1 d . . . . .
H43 H 0.921827 0.154221 0.617988 0.055 Uiso 1 1 calc R . . . .
C44 C 1.0202(2) 0.1353(3) 0.63841(12) 0.0606(10) Uani 1 1 d . . . . .
H44 H 1.011913 0.080290 0.656920 0.073 Uiso 1 1 calc R . . . .
C45 C 1.0849(2) 0.1716(4) 0.63473(12) 0.0604(10) Uani 1 1 d . . . . .
H45 H 1.121369 0.140362 0.650253 0.072 Uiso 1 1 calc R . . . .
C46 C 1.09727(18) 0.2529(4) 0.60877(12) 0.0587(10) Uani 1 1 d . . . . .
H46 H 1.141972 0.279028 0.606678 0.070 Uiso 1 1 calc R . . . .
C47 C 1.04417(16) 0.2966(3) 0.58558(10) 0.0450(8) Uani 1 1 d . . . . .
H47 H 1.052722 0.353921 0.567994 0.054 Uiso 1 1 calc R . . . .
C48 C 0.41932(13) 0.3175(2) 0.66198(8) 0.0252(6) Uani 1 1 d . . . . .
C49 C 0.41352(14) 0.4689(2) 0.70777(9) 0.0316(6) Uani 1 1 d . . . . .
C50 C 0.38665(15) 0.5729(2) 0.69713(9) 0.0370(7) Uani 1 1 d . . . . .
C51 C 0.3553(2) 0.6344(3) 0.72443(11) 0.0525(9) Uani 1 1 d . . . . .
H51 H 0.336962 0.703818 0.717275 0.063 Uiso 1 1 calc R . . . .
C52 C 0.3503(2) 0.5970(3) 0.76158(12) 0.0641(11) Uani 1 1 d . . . . .
H52 H 0.327410 0.639204 0.779736 0.077 Uiso 1 1 calc R . . . .
C53 C 0.3786(2) 0.4978(3) 0.77239(11) 0.0553(9) Uani 1 1 d . . . . .
H53 H 0.375929 0.473349 0.798383 0.066 Uiso 1 1 calc R . . . .
C54 C 0.41108(17) 0.4320(2) 0.74633(9) 0.0389(7) Uani 1 1 d . . . . .
C55 C 0.44556(17) 0.3284(3) 0.76216(9) 0.0402(7) Uani 1 1 d . . . . .
H55 H 0.461153 0.285871 0.739679 0.048 Uiso 1 1 calc R . . . .
C56 C 0.5079(2) 0.3586(3) 0.78873(11) 0.0570(10) Uani 1 1 d . . . . .
H56A H 0.535903 0.410512 0.775303 0.085 Uiso 1 1 calc GR . . . .
H56B H 0.534248 0.292507 0.795236 0.085 Uiso 1 1 calc GR . . . .
H56C H 0.493518 0.392070 0.812607 0.085 Uiso 1 1 calc GR . . . .
C57 C 0.3986(2) 0.2547(3) 0.78420(11) 0.0541(9) Uani 1 1 d . . . . .
H57A H 0.386728 0.291587 0.808015 0.081 Uiso 1 1 calc GR . . . .
H57B H 0.421642 0.185712 0.790907 0.081 Uiso 1 1 calc GR . . . .
H57C H 0.357388 0.239728 0.767753 0.081 Uiso 1 1 calc GR . . . .
C58 C 0.39724(16) 0.6208(2) 0.65761(10) 0.0389(7) Uani 1 1 d . . . . .
H58 H 0.397176 0.559770 0.638343 0.047 Uiso 1 1 calc R . . . .
C59 C 0.34358(19) 0.7047(3) 0.64333(12) 0.0545(9) Uani 1 1 d . . . . .
H59A H 0.298521 0.672388 0.644371 0.082 Uiso 1 1 calc GR . . . .
H59B H 0.350889 0.725527 0.616511 0.082 Uiso 1 1 calc GR . . . .
H59C H 0.347070 0.769591 0.659981 0.082 Uiso 1 1 calc GR . . . .
C60 C 0.46699(17) 0.6763(3) 0.65937(12) 0.0491(9) Uani 1 1 d . . . . .
H60A H 0.467902 0.736427 0.678153 0.074 Uiso 1 1 calc GR . . . .
H60B H 0.475583 0.704936 0.633648 0.074 Uiso 1 1 calc GR . . . .
H60C H 0.501920 0.622711 0.667437 0.074 Uiso 1 1 calc GR . . . .
C61 C 0.44390(13) 0.1706(2) 0.61708(8) 0.0270(6) Uani 1 1 d . . . . .
C62 C 0.42657(16) 0.1695(3) 0.57661(9) 0.0413(7) Uani 1 1 d . . . . .
C63 C 0.41433(19) 0.0690(3) 0.55848(11) 0.0558(10) Uani 1 1 d . . . . .
H63 H 0.401858 0.066910 0.531418 0.067 Uiso 1 1 calc R . . . .
C64 C 0.4199(2) -0.0268(3) 0.57893(13) 0.0613(11) Uani 1 1 d . . . . .
H64 H 0.409333 -0.094187 0.566282 0.074 Uiso 1 1 calc R . . . .
C65 C 0.44068(18) -0.0256(3) 0.61745(11) 0.0498(9) Uani 1 1 d . . . . .
H65 H 0.445632 -0.092887 0.631076 0.060 Uiso 1 1 calc R . . . .
C66 C 0.45478(14) 0.0717(2) 0.63730(9) 0.0329(6) Uani 1 1 d . . . . .
C67 C 0.48859(16) 0.0662(2) 0.67809(10) 0.0393(7) Uani 1 1 d . . . . .
H67 H 0.496652 0.142973 0.687187 0.047 Uiso 1 1 calc R . . . .
C68 C 0.55717(18) 0.0109(3) 0.67719(13) 0.0590(10) Uani 1 1 d . . . . .
H68A H 0.550874 -0.065786 0.669502 0.088 Uiso 1 1 calc GR . . . .
H68B H 0.580734 0.014439 0.703055 0.088 Uiso 1 1 calc GR . . . .
H68C H 0.584070 0.048280 0.658420 0.088 Uiso 1 1 calc GR . . . .
C69 C 0.4475(2) 0.0090(4) 0.70795(12) 0.0646(11) Uani 1 1 d . . . . .
H69A H 0.407533 0.052927 0.712568 0.097 Uiso 1 1 calc GR . . . .
H69B H 0.475324 0.000464 0.732342 0.097 Uiso 1 1 calc GR . . . .
H69C H 0.433305 -0.063155 0.698118 0.097 Uiso 1 1 calc GR . . . .
C70 C 0.4237(3) 0.2741(4) 0.55276(10) 0.0781(16) Uani 1 1 d . . . . .
H70 H 0.443237 0.333754 0.569889 0.094 Uiso 1 1 calc R . . . .
C71 C 0.3545(4) 0.3099(5) 0.53824(18) 0.126(3) Uani 1 1 d . . . . .
H71A H 0.338308 0.263292 0.516451 0.189 Uiso 1 1 calc GR . . . .
H71B H 0.356085 0.386028 0.529540 0.189 Uiso 1 1 calc GR . . . .
H71C H 0.323783 0.303713 0.559206 0.189 Uiso 1 1 calc GR . . . .
C72 C 0.4660(3) 0.2667(7) 0.51852(19) 0.150(4) Uani 1 1 d . . . . .
H72A H 0.510365 0.236418 0.526802 0.225 Uiso 1 1 calc GR . . . .
H72B H 0.471622 0.339820 0.507587 0.225 Uiso 1 1 calc GR . . . .
H72C H 0.443588 0.219064 0.498770 0.225 Uiso 1 1 calc GR . . . .
C73 C 0.27853(15) 0.3715(3) 0.67071(11) 0.0426(8) Uani 1 1 d . . . . .
C74 C 0.2334(2) 0.3936(3) 0.69976(14) 0.0646(11) Uani 1 1 d . . . . .
H74 H 0.239324 0.356715 0.723985 0.077 Uiso 1 1 calc R . . . .
C75 C 0.1815(2) 0.4666(4) 0.69396(19) 0.0888(16) Uani 1 1 d . . . . .
H75 H 0.152531 0.482330 0.714055 0.107 Uiso 1 1 calc R . . . .
C76 C 0.1725(2) 0.5160(4) 0.65892(19) 0.0852(15) Uani 1 1 d . . . . .
H76 H 0.135302 0.564274 0.654331 0.102 Uiso 1 1 calc R . . . .
C77 C 0.2147(2) 0.4990(4) 0.62999(17) 0.0810(14) Uani 1 1 d . . . . .
H77 H 0.207448 0.536266 0.605902 0.097 Uiso 1 1 calc R . . . .
C78 C 0.26974(19) 0.4248(3) 0.63620(13) 0.0594(10) Uani 1 1 d . . . . .
H78 H 0.299987 0.412850 0.616427 0.071 Uiso 1 1 calc R . . . .
C79 C 0.30003(15) 0.1507(3) 0.65358(11) 0.0449(8) Uani 1 1 d . . . . .
C80 C 0.28426(19) 0.0589(3) 0.67567(16) 0.0681(13) Uani 1 1 d . . . . .
H80 H 0.298009 0.056222 0.702571 0.082 Uiso 1 1 calc R . . . .
C81 C 0.2487(2) -0.0278(4) 0.6583(3) 0.103(2) Uani 1 1 d . . . . .
H81 H 0.237675 -0.089233 0.673550 0.123 Uiso 1 1 calc R . . . .
C82 C 0.2293(3) -0.0257(5) 0.6197(3) 0.118(3) Uani 1 1 d . . . . .
H82 H 0.206628 -0.086641 0.607788 0.142 Uiso 1 1 calc R . . . .
C83 C 0.2425(2) 0.0637(5) 0.59833(18) 0.095(2) Uani 1 1 d . . . . .
H83 H 0.227470 0.066251 0.571619 0.114 Uiso 1 1 calc R . . . .
C84 C 0.27790(18) 0.1516(4) 0.61505(13) 0.0629(11) Uani 1 1 d . . . . .
H84 H 0.286909 0.213406 0.599549 0.075 Uiso 1 1 calc R . . . .
N1 N 0.83649(11) 0.40907(18) 0.60095(7) 0.0282(5) Uani 1 1 d . . . . .
N2 N 0.78158(11) 0.25961(18) 0.57804(6) 0.0261(5) Uani 1 1 d . . . . .
N3 N 0.44671(11) 0.40754(17) 0.67920(7) 0.0272(5) Uani 1 1 d . . . . .
N4 N 0.45778(11) 0.27210(17) 0.63600(6) 0.0258(5) Uani 1 1 d . . . . .
P1 P 0.91592(4) 0.30611(6) 0.55003(2) 0.03209(17) Uani 1 1 d . . . . .
P2 P 0.33949(4) 0.26298(6) 0.68202(2) 0.03430(17) Uani 1 1 d . . . . .
H5A H 0.6567(19) 0.566(3) 0.5460(11) 0.054(10) Uiso 1 1 d . . . . .
H3A H 0.518(2) 0.577(3) 0.5729(12) 0.061(11) Uiso 1 1 d . . . . .
H5B H 0.724(2) 0.517(3) 0.5636(11) 0.055(11) Uiso 1 1 d . . . . .
H3B H 0.4886(19) 0.513(3) 0.6053(10) 0.047(10) Uiso 1 1 d . . . . .
H5C H 0.662(2) 0.444(4) 0.5529(11) 0.060(11) Uiso 1 1 d . . . . .
H3C H 0.528(2) 0.461(4) 0.5756(12) 0.067(13) Uiso 1 1 d . . . . .
H6A H 0.561(2) 0.320(3) 0.7174(12) 0.071(13) Uiso 1 1 d . . . . .
H8A H 0.798(2) 0.304(3) 0.6742(11) 0.064(12) Uiso 1 1 d . . . . .
H8B H 0.761(2) 0.256(3) 0.7069(13) 0.064(12) Uiso 1 1 d . . . . .
H8C H 0.7330(18) 0.229(3) 0.6663(11) 0.052(10) Uiso 1 1 d . . . . .
H6B H 0.629(2) 0.265(4) 0.7340(13) 0.073(13) Uiso 1 1 d . . . . .
H6C H 0.604(2) 0.230(4) 0.6954(13) 0.075(14) Uiso 1 1 d . . . . .
H2A H 0.6528(17) 0.233(4) 0.5918(12) 0.13(2) Uiso 1 1 d D . . . .
H2B H 0.5812(16) 0.286(4) 0.5867(10) 0.12(2) Uiso 1 1 d D . . . .
H2C H 0.600(2) 0.205(3) 0.6220(12) 0.13(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y2 3.6371(5) . ?
Y1 Al2 3.0192(9) . ?
Y1 Al3 3.0475(9) . ?
Y1 C1 2.429(3) . ?
Y1 C2 2.597(3) . ?
Y1 C5 2.574(3) . ?
Y1 C8 2.562(3) . ?
Y1 C11 2.849(3) . ?
Y1 N1 2.378(2) . ?
Y1 N2 2.402(2) . ?
Y1 H5B 2.48(4) . ?
Y1 H5C 2.57(4) . ?
Y1 H8A 2.56(4) . ?
Y1 H8C 2.53(4) . ?
Y1 H2A 2.46(5) . ?
Y2 Al2 3.0356(9) . ?
Y2 Al3 3.0297(9) . ?
Y2 C1 2.421(3) . ?
Y2 C2 2.566(3) . ?
Y2 C3 2.620(3) . ?
Y2 C6 2.583(3) . ?
Y2 C48 2.844(3) . ?
Y2 N3 2.395(2) . ?
Y2 N4 2.396(2) . ?
Y2 H3B 2.45(3) . ?
Y2 H6A 2.47(4) . ?
Al1 Al2 2.8574(13) . ?
Al1 Al3 2.9185(13) . ?
Al1 C1 1.939(3) . ?
Al1 C9 1.957(5) . ?
Al1 C10 1.957(4) . ?
Al2 C1 1.973(3) . ?
Al2 C6 2.047(3) . ?
Al2 C7 1.989(3) . ?
Al2 C8 2.058(3) . ?
Al3 C1 1.972(3) . ?
Al3 C3 2.071(3) . ?
Al3 C4 1.980(3) . ?
Al3 C5 2.052(3) . ?
C2 H2A 0.980(10) . ?
C2 H2B 0.972(10) . ?
C2 H2C 0.971(10) . ?
C3 H3A 0.95(4) . ?
C3 H3B 0.95(4) . ?
C3 H3C 0.87(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.94(4) . ?
C5 H5B 1.00(4) . ?
C5 H5C 0.94(4) . ?
C6 H6A 0.99(4) . ?
C6 H6B 0.94(5) . ?
C6 H6C 0.97(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 1.01(4) . ?
C8 H8B 0.93(4) . ?
C8 H8C 0.95(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.356(3) . ?
C11 N2 1.333(3) . ?
C11 P1 1.887(3) . ?
C12 C13 1.413(4) . ?
C12 C17 1.407(4) . ?
C12 N1 1.442(3) . ?
C13 C14 1.389(5) . ?
C13 C21 1.512(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(5) . ?
C17 C18 1.515(5) . ?
C18 H18 1.0000 . ?
C18 C19 1.537(5) . ?
C18 C20 1.527(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.522(5) . ?
C21 C23 1.538(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.416(4) . ?
C24 C29 1.409(4) . ?
C24 N2 1.430(3) . ?
C25 C26 1.394(4) . ?
C25 C33 1.514(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(4) . ?
C29 C30 1.515(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.544(4) . ?
C30 C32 1.534(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.526(5) . ?
C33 C35 1.528(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.399(5) . ?
C36 C41 1.387(5) . ?
C36 P1 1.842(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.365(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(4) . ?
C42 C47 1.393(4) . ?
C42 P1 1.832(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.372(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(5) . ?
C47 H47 0.9500 . ?
C48 N3 1.348(3) . ?
C48 N4 1.337(3) . ?
C48 P2 1.892(3) . ?
C49 C50 1.419(4) . ?
C49 C54 1.409(4) . ?
C49 N3 1.434(4) . ?
C50 C51 1.385(5) . ?
C50 C58 1.512(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.371(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(5) . ?
C54 C55 1.524(4) . ?
C55 H55 1.0000 . ?
C55 C56 1.534(5) . ?
C55 C57 1.534(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.535(4) . ?
C58 C60 1.538(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.415(4) . ?
C61 C66 1.406(4) . ?
C61 N4 1.421(3) . ?
C62 C63 1.394(5) . ?
C62 C70 1.520(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.368(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.365(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(4) . ?
C66 C67 1.519(4) . ?
C67 H67 1.0000 . ?
C67 C68 1.522(5) . ?
C67 C69 1.526(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.494(8) . ?
C70 C72 1.497(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.415(5) . ?
C73 C78 1.359(5) . ?
C73 P2 1.820(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.367(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.352(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.361(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.425(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.404(5) . ?
C79 C84 1.372(6) . ?
C79 P2 1.833(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.387(7) . ?
C81 H81 0.9500 . ?
C81 C82 1.362(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.354(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.388(6) . ?
C84 H84 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Y2 Y1 H5B 105.9(9) . . ?
Y2 Y1 H5C 82.6(9) . . ?
Y2 Y1 H8A 106.1(10) . . ?
Y2 Y1 H8C 80.9(8) . . ?
Y2 Y1 H2A 67.0(2) . . ?
Al2 Y1 Y2 53.288(17) . . ?
Al2 Y1 Al3 80.73(2) . . ?
Al2 Y1 H5B 133.7(9) . . ?
Al2 Y1 H5C 132.1(9) . . ?
Al2 Y1 H8A 58.5(9) . . ?
Al2 Y1 H8C 55.5(9) . . ?
Al2 Y1 H2A 102.4(7) . . ?
Al3 Y1 Y2 53.015(17) . . ?
Al3 Y1 H5B 57.9(9) . . ?
Al3 Y1 H5C 55.7(9) . . ?
Al3 Y1 H8A 135.0(9) . . ?
Al3 Y1 H8C 130.7(8) . . ?
Al3 Y1 H2A 100.4(7) . . ?
C1 Y1 Y2 41.33(6) . . ?
C1 Y1 Al2 40.69(7) . . ?
C1 Y1 Al3 40.26(7) . . ?
C1 Y1 C2 86.18(9) . . ?
C1 Y1 C5 81.89(10) . . ?
C1 Y1 C8 82.92(10) . . ?
C1 Y1 C11 157.84(8) . . ?
C1 Y1 H5B 94.8(9) . . ?
C1 Y1 H5C 94.8(9) . . ?
C1 Y1 H8A 96.2(9) . . ?
C1 Y1 H8C 94.5(8) . . ?
C1 Y1 H2A 108.3(2) . . ?
C2 Y1 Y2 44.86(6) . . ?
C2 Y1 Al2 85.50(6) . . ?
C2 Y1 Al3 83.75(6) . . ?
C2 Y1 C11 115.86(8) . . ?
C2 Y1 H5B 107.7(9) . . ?
C2 Y1 H5C 72.3(9) . . ?
C2 Y1 H8A 109.0(9) . . ?
C2 Y1 H8C 72.5(9) . . ?
C2 Y1 H2A 22.1(2) . . ?
C5 Y1 Y2 83.90(8) . . ?
C5 Y1 Al2 122.48(8) . . ?
C5 Y1 Al3 41.75(8) . . ?
C5 Y1 C2 88.12(10) . . ?
C5 Y1 C11 95.91(9) . . ?
C5 Y1 H5B 22.7(9) . . ?
C5 Y1 H5C 21.2(9) . . ?
C5 Y1 H8A 162.7(9) . . ?
C5 Y1 H8C 160.5(9) . . ?
C5 Y1 H2A 91.0(11) . . ?
C8 Y1 Y2 84.04(7) . . ?
C8 Y1 Al2 42.30(7) . . ?
C8 Y1 Al3 123.02(7) . . ?
C8 Y1 C2 89.86(10) . . ?
C8 Y1 C5 164.78(11) . . ?
C8 Y1 C11 98.55(9) . . ?
C8 Y1 H5B 162.2(9) . . ?
C8 Y1 H5C 162.1(9) . . ?
C8 Y1 H8A 22.6(9) . . ?
C8 Y1 H8C 21.6(9) . . ?
C8 Y1 H2A 92.8(11) . . ?
C11 Y1 Y2 160.70(5) . . ?
C11 Y1 Al2 137.46(5) . . ?
C11 Y1 Al3 134.82(6) . . ?
C11 Y1 H5B 77.1(9) . . ?
C11 Y1 H5C 90.3(9) . . ?
C11 Y1 H8A 79.3(9) . . ?
C11 Y1 H8C 94.5(8) . . ?
C11 Y1 H2A 93.7(2) . . ?
N1 Y1 Y2 170.85(5) . . ?
N1 Y1 Al2 122.17(6) . . ?
N1 Y1 Al3 120.27(6) . . ?
N1 Y1 C1 129.61(8) . . ?
N1 Y1 C2 144.10(8) . . ?
N1 Y1 C5 93.79(10) . . ?
N1 Y1 C8 96.67(9) . . ?
N1 Y1 C11 28.27(7) . . ?
N1 Y1 N2 56.00(7) . . ?
N1 Y1 H5B 71.2(10) . . ?
N1 Y1 H5C 98.4(9) . . ?
N1 Y1 H8A 74.1(10) . . ?
N1 Y1 H8C 103.1(8) . . ?
N1 Y1 H2A 122.0(2) . . ?
N2 Y1 Y2 133.07(5) . . ?
N2 Y1 Al2 138.15(6) . . ?
N2 Y1 Al3 139.53(6) . . ?
N2 Y1 C1 174.38(8) . . ?
N2 Y1 C2 88.24(8) . . ?
N2 Y1 C5 98.56(9) . . ?
N2 Y1 C8 96.46(9) . . ?
N2 Y1 C11 27.77(7) . . ?
N2 Y1 H5B 87.5(9) . . ?
N2 Y1 H5C 84.1(9) . . ?
N2 Y1 H8A 85.0(9) . . ?
N2 Y1 H8C 83.2(8) . . ?
N2 Y1 H2A 66.1(2) . . ?
H5B Y1 H5C 35.5(12) . . ?
H5B Y1 H8A 142.3(14) . . ?
H5B Y1 H8C 170.7(12) . . ?
H5B Y1 H2A 104.6(14) . . ?
H5C Y1 H8A 169.0(13) . . ?
H5C Y1 H8C 142.8(13) . . ?
H5C Y1 H2A 70.9(14) . . ?
H8A Y1 H8C 36.5(12) . . ?
H8A Y1 H2A 105.9(14) . . ?
H8C Y1 H2A 71.9(14) . . ?
Y1 Y2 H3B 105.6(9) . . ?
Y1 Y2 H6A 106.1(11) . . ?
Al2 Y2 Y1 52.875(17) . . ?
Al2 Y2 H3B 136.7(9) . . ?
Al2 Y2 H6A 58.3(10) . . ?
Al3 Y2 Y1 53.464(17) . . ?
Al3 Y2 Al2 80.75(2) . . ?
Al3 Y2 H3B 59.0(9) . . ?
Al3 Y2 H6A 134.0(10) . . ?
C1 Y2 Y1 41.49(6) . . ?
C1 Y2 Al2 40.47(7) . . ?
C1 Y2 Al3 40.52(7) . . ?
C1 Y2 C2 87.05(9) . . ?
C1 Y2 C3 82.66(10) . . ?
C1 Y2 C6 82.06(10) . . ?
C1 Y2 C48 159.58(8) . . ?
C1 Y2 H3B 97.2(9) . . ?
C1 Y2 H6A 95.3(10) . . ?
C2 Y2 Y1 45.57(6) . . ?
C2 Y2 Al2 85.71(6) . . ?
C2 Y2 Al3 84.64(6) . . ?
C2 Y2 C3 88.28(10) . . ?
C2 Y2 C6 91.04(11) . . ?
C2 Y2 C48 113.23(8) . . ?
C2 Y2 H3B 104.4(9) . . ?
C2 Y2 H6A 110.0(10) . . ?
C3 Y2 Y1 84.49(8) . . ?
C3 Y2 Al2 122.99(7) . . ?
C3 Y2 Al3 42.23(7) . . ?
C3 Y2 C48 99.55(9) . . ?
C3 Y2 H3B 21.2(9) . . ?
C3 Y2 H6A 161.6(10) . . ?
C6 Y2 Y1 84.14(8) . . ?
C6 Y2 Al2 41.77(8) . . ?
C6 Y2 Al3 122.50(8) . . ?
C6 Y2 C3 164.71(11) . . ?
C6 Y2 C48 94.75(9) . . ?
C6 Y2 H3B 164.5(9) . . ?
C6 Y2 H6A 22.5(10) . . ?
C48 Y2 Y1 158.60(5) . . ?
C48 Y2 Al2 134.48(5) . . ?
C48 Y2 Al3 139.11(5) . . ?
C48 Y2 H3B 80.5(9) . . ?
C48 Y2 H6A 76.2(10) . . ?
N3 Y2 Y1 172.17(6) . . ?
N3 Y2 Al2 120.07(6) . . ?
N3 Y2 Al3 124.94(5) . . ?
N3 Y2 C1 131.43(8) . . ?
N3 Y2 C2 141.39(8) . . ?
N3 Y2 C3 98.43(10) . . ?
N3 Y2 C6 91.61(10) . . ?
N3 Y2 C48 28.19(8) . . ?
N3 Y2 N4 56.00(8) . . ?
N3 Y2 H3B 77.2(9) . . ?
N3 Y2 H6A 69.2(11) . . ?
N4 Y2 Y1 131.20(5) . . ?
N4 Y2 Al2 140.50(5) . . ?
N4 Y2 Al3 136.44(6) . . ?
N4 Y2 C1 172.43(8) . . ?
N4 Y2 C2 85.64(8) . . ?
N4 Y2 C3 95.16(9) . . ?
N4 Y2 C6 100.01(9) . . ?
N4 Y2 C48 27.92(8) . . ?
N4 Y2 H3B 82.7(9) . . ?
N4 Y2 H6A 89.1(10) . . ?
H3B Y2 H6A 143.9(14) . . ?
Al2 Al1 Al3 85.72(3) . . ?
C1 Al1 Al2 43.56(8) . . ?
C1 Al1 Al3 42.17(8) . . ?
C1 Al1 C9 123.46(19) . . ?
C1 Al1 C10 122.50(18) . . ?
C9 Al1 Al2 110.67(19) . . ?
C9 Al1 Al3 117.47(13) . . ?
C10 Al1 Al2 117.61(14) . . ?
C10 Al1 Al3 108.58(16) . . ?
C10 Al1 C9 114.0(2) . . ?
Y1 Al2 Y2 73.84(2) . . ?
Al1 Al2 Y1 84.19(3) . . ?
Al1 Al2 Y2 85.99(3) . . ?
C1 Al2 Y1 53.36(8) . . ?
C1 Al2 Y2 52.77(8) . . ?
C1 Al2 Al1 42.62(8) . . ?
C1 Al2 C6 109.66(13) . . ?
C1 Al2 C7 115.64(13) . . ?
C1 Al2 C8 110.16(12) . . ?
C6 Al2 Y1 112.22(11) . . ?
C6 Al2 Y2 57.19(10) . . ?
C6 Al2 Al1 129.79(12) . . ?
C6 Al2 C8 98.40(15) . . ?
C7 Al2 Y1 136.82(11) . . ?
C7 Al2 Y2 137.86(11) . . ?
C7 Al2 Al1 73.04(11) . . ?
C7 Al2 C6 110.55(15) . . ?
C7 Al2 C8 111.08(14) . . ?
C8 Al2 Y1 56.91(9) . . ?
C8 Al2 Y2 110.64(10) . . ?
C8 Al2 Al1 128.05(10) . . ?
Y2 Al3 Y1 73.52(2) . . ?
Al1 Al3 Y1 82.67(3) . . ?
Al1 Al3 Y2 85.04(3) . . ?
C1 Al3 Y1 52.74(8) . . ?
C1 Al3 Y2 52.91(8) . . ?
C1 Al3 Al1 41.31(8) . . ?
C1 Al3 C3 110.98(13) . . ?
C1 Al3 C4 117.53(14) . . ?
C1 Al3 C5 109.22(13) . . ?
C3 Al3 Y1 111.79(10) . . ?
C3 Al3 Y2 58.24(10) . . ?
C3 Al3 Al1 131.37(11) . . ?
C4 Al3 Y1 136.64(12) . . ?
C4 Al3 Y2 139.81(12) . . ?
C4 Al3 Al1 76.23(11) . . ?
C4 Al3 C3 110.61(15) . . ?
C4 Al3 C5 108.65(15) . . ?
C5 Al3 Y1 56.67(10) . . ?
C5 Al3 Y2 111.10(10) . . ?
C5 Al3 Al1 126.25(11) . . ?
C5 Al3 C3 98.05(15) . . ?
Y2 C1 Y1 97.17(9) . . ?
Al1 C1 Y1 128.59(13) . . ?
Al1 C1 Y2 134.20(14) . . ?
Al1 C1 Al2 93.82(12) . . ?
Al1 C1 Al3 96.52(12) . . ?
Al2 C1 Y1 85.95(10) . . ?
Al2 C1 Y2 86.76(10) . . ?
Al3 C1 Y1 87.01(10) . . ?
Al3 C1 Y2 86.57(10) . . ?
Al3 C1 Al2 169.63(15) . . ?
Y1 C2 H2A 71(3) . . ?
Y1 C2 H2B 119(3) . . ?
Y1 C2 H2C 129(3) . . ?
Y2 C2 Y1 89.57(8) . . ?
Y2 C2 H2A 160(3) . . ?
Y2 C2 H2B 83(3) . . ?
Y2 C2 H2C 85(3) . . ?
H2A C2 H2B 106(2) . . ?
H2A C2 H2C 107(2) . . ?
H2B C2 H2C 110(2) . . ?
Y2 C3 H3A 167(2) . . ?
Y2 C3 H3B 69(2) . . ?
Y2 C3 H3C 88(3) . . ?
Al3 C3 Y2 79.53(11) . . ?
Al3 C3 H3A 95(2) . . ?
Al3 C3 H3B 127(2) . . ?
Al3 C3 H3C 112(3) . . ?
H3A C3 H3B 106(3) . . ?
H3A C3 H3C 105(4) . . ?
H3B C3 H3C 109(3) . . ?
Al3 C4 H4A 109.5 . . ?
Al3 C4 H4B 109.5 . . ?
Al3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Y1 C5 H5A 174(2) . . ?
Y1 C5 H5B 73(2) . . ?
Y1 C5 H5C 79(2) . . ?
Al3 C5 Y1 81.57(11) . . ?
Al3 C5 H5A 94(2) . . ?
Al3 C5 H5B 122(2) . . ?
Al3 C5 H5C 120(2) . . ?
H5A C5 H5B 106(3) . . ?
H5A C5 H5C 107(3) . . ?
H5B C5 H5C 105(3) . . ?
Y2 C6 H6A 72(2) . . ?
Y2 C6 H6B 175(3) . . ?
Y2 C6 H6C 84(3) . . ?
Al2 C6 Y2 81.04(11) . . ?
Al2 C6 H6A 124(2) . . ?
Al2 C6 H6B 95(3) . . ?
Al2 C6 H6C 115(3) . . ?
H6A C6 H6B 109(4) . . ?
H6A C6 H6C 110(4) . . ?
H6B C6 H6C 100(4) . . ?
Al2 C7 H7A 109.5 . . ?
Al2 C7 H7B 109.5 . . ?
Al2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Y1 C8 H8A 79(2) . . ?
Y1 C8 H8B 175(3) . . ?
Y1 C8 H8C 78(2) . . ?
Al2 C8 Y1 80.79(10) . . ?
Al2 C8 H8A 125(2) . . ?
Al2 C8 H8B 95(2) . . ?
Al2 C8 H8C 116(2) . . ?
H8A C8 H8B 103(3) . . ?
H8A C8 H8C 109(3) . . ?
H8B C8 H8C 106(3) . . ?
Al1 C9 H9A 109.5 . . ?
Al1 C9 H9B 109.5 . . ?
Al1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Al1 C10 H10A 109.5 . . ?
Al1 C10 H10B 109.5 . . ?
Al1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 Y1 56.18(13) . . ?
N1 C11 P1 114.60(19) . . ?
N2 C11 Y1 57.12(14) . . ?
N2 C11 N1 113.2(2) . . ?
N2 C11 P1 132.0(2) . . ?
P1 C11 Y1 168.30(14) . . ?
C13 C12 N1 118.7(3) . . ?
C17 C12 C13 119.9(3) . . ?
C17 C12 N1 121.2(3) . . ?
C12 C13 C21 122.7(3) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 C21 118.2(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C18 123.8(3) . . ?
C16 C17 C12 118.6(3) . . ?
C16 C17 C18 117.6(3) . . ?
C17 C18 H18 108.0 . . ?
C17 C18 C19 110.0(3) . . ?
C17 C18 C20 112.7(3) . . ?
C19 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C20 C18 C19 109.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21 107.8 . . ?
C13 C21 C22 109.7(3) . . ?
C13 C21 C23 113.7(3) . . ?
C22 C21 H21 107.8 . . ?
C22 C21 C23 110.0(3) . . ?
C23 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 119.1(3) . . ?
C29 C24 C25 120.8(3) . . ?
C29 C24 N2 119.7(2) . . ?
C24 C25 C33 122.7(3) . . ?
C26 C25 C24 117.9(3) . . ?
C26 C25 C33 119.2(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(3) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C30 123.0(3) . . ?
C28 C29 C24 118.0(3) . . ?
C28 C29 C30 118.9(3) . . ?
C29 C30 H30 108.0 . . ?
C29 C30 C31 113.9(3) . . ?
C29 C30 C32 109.8(3) . . ?
C31 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C32 C30 C31 108.9(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 107.9 . . ?
C25 C33 C34 110.3(3) . . ?
C25 C33 C35 114.2(3) . . ?
C34 C33 H33 107.9 . . ?
C34 C33 C35 108.6(3) . . ?
C35 C33 H33 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P1 114.2(3) . . ?
C41 C36 C37 117.8(3) . . ?
C41 C36 P1 127.6(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(4) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.9(3) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C47 118.4(3) . . ?
C43 C42 P1 124.8(2) . . ?
C47 C42 P1 116.5(2) . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(3) . . ?
C47 C46 H46 120.2 . . ?
C42 C47 H47 119.5 . . ?
C46 C47 C42 121.1(3) . . ?
C46 C47 H47 119.5 . . ?
N3 C48 Y2 57.07(14) . . ?
N3 C48 P2 116.7(2) . . ?
N4 C48 Y2 57.08(13) . . ?
N4 C48 N3 113.8(2) . . ?
N4 C48 P2 128.9(2) . . ?
P2 C48 Y2 166.25(13) . . ?
C50 C49 N3 118.3(3) . . ?
C54 C49 C50 119.7(3) . . ?
C54 C49 N3 121.9(3) . . ?
C49 C50 C58 120.6(3) . . ?
C51 C50 C49 119.3(3) . . ?
C51 C50 C58 120.0(3) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.3(3) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.5(3) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 122.1(3) . . ?
C54 C53 H53 119.0 . . ?
C49 C54 C55 124.2(3) . . ?
C53 C54 C49 118.1(3) . . ?
C53 C54 C55 117.7(3) . . ?
C54 C55 H55 108.0 . . ?
C54 C55 C56 109.7(3) . . ?
C54 C55 C57 113.2(3) . . ?
C56 C55 H55 108.0 . . ?
C56 C55 C57 109.7(3) . . ?
C57 C55 H55 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C58 H58 108.4 . . ?
C50 C58 C59 114.4(3) . . ?
C50 C58 C60 108.4(3) . . ?
C59 C58 H58 108.4 . . ?
C59 C58 C60 108.7(3) . . ?
C60 C58 H58 108.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N4 119.2(3) . . ?
C66 C61 C62 120.0(3) . . ?
C66 C61 N4 120.4(2) . . ?
C61 C62 C70 121.6(3) . . ?
C63 C62 C61 118.3(3) . . ?
C63 C62 C70 120.1(3) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.3(3) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.1(3) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 119.2 . . ?
C64 C65 C66 121.7(3) . . ?
C66 C65 H65 119.2 . . ?
C61 C66 C67 122.8(3) . . ?
C65 C66 C61 118.2(3) . . ?
C65 C66 C67 118.6(3) . . ?
C66 C67 H67 107.5 . . ?
C66 C67 C68 109.9(3) . . ?
C66 C67 C69 115.1(3) . . ?
C68 C67 H67 107.5 . . ?
C68 C67 C69 109.2(3) . . ?
C69 C67 H67 107.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 C70 H70 107.2 . . ?
C71 C70 C62 115.3(4) . . ?
C71 C70 H70 107.2 . . ?
C71 C70 C72 107.7(4) . . ?
C72 C70 C62 111.9(5) . . ?
C72 C70 H70 107.2 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 P2 115.5(3) . . ?
C78 C73 C74 118.6(4) . . ?
C78 C73 P2 125.6(3) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 C73 121.8(5) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 H75 120.8 . . ?
C76 C75 C74 118.4(5) . . ?
C76 C75 H75 120.8 . . ?
C75 C76 H76 118.8 . . ?
C75 C76 C77 122.5(5) . . ?
C77 C76 H76 118.8 . . ?
C76 C77 H77 120.3 . . ?
C76 C77 C78 119.3(5) . . ?
C78 C77 H77 120.3 . . ?
C73 C78 C77 119.3(4) . . ?
C73 C78 H78 120.4 . . ?
C77 C78 H78 120.4 . . ?
C80 C79 P2 114.3(3) . . ?
C84 C79 C80 117.7(4) . . ?
C84 C79 P2 127.6(3) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.2(5) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 119.7 . . ?
C82 C81 C80 120.5(6) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 120.1 . . ?
C83 C82 C81 119.7(5) . . ?
C83 C82 H82 120.1 . . ?
C82 C83 H83 119.6 . . ?
C82 C83 C84 120.7(6) . . ?
C84 C83 H83 119.6 . . ?
C79 C84 C83 121.1(5) . . ?
C79 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C11 N1 Y1 95.56(16) . . ?
C11 N1 C12 122.5(2) . . ?
C12 N1 Y1 141.46(18) . . ?
C11 N2 Y1 95.11(16) . . ?
C11 N2 C24 125.0(2) . . ?
C24 N2 Y1 139.31(17) . . ?
C48 N3 Y2 94.73(16) . . ?
C48 N3 C49 122.7(2) . . ?
C49 N3 Y2 142.12(18) . . ?
C48 N4 Y2 95.00(16) . . ?
C48 N4 C61 124.7(2) . . ?
C61 N4 Y2 138.26(17) . . ?
C36 P1 C11 112.79(13) . . ?
C42 P1 C11 101.56(13) . . ?
C42 P1 C36 99.75(14) . . ?
C73 P2 C48 103.01(13) . . ?
C73 P2 C79 100.28(15) . . ?
C79 P2 C48 113.98(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 C11 N1 C12 -173.4(3) . . . . ?
Y1 C11 N2 C24 172.5(3) . . . . ?
Y1 C11 P1 C36 -140.3(6) . . . . ?
Y1 C11 P1 C42 113.8(6) . . . . ?
Y2 C48 N3 C49 -173.9(3) . . . . ?
Y2 C48 N4 C61 166.4(3) . . . . ?
Y2 C48 P2 C73 125.2(5) . . . . ?
Y2 C48 P2 C79 -127.1(5) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C12 C13 C21 C22 -95.8(4) . . . . ?
C12 C13 C21 C23 140.6(3) . . . . ?
C12 C17 C18 C19 109.5(4) . . . . ?
C12 C17 C18 C20 -127.5(3) . . . . ?
C13 C12 C17 C16 0.8(5) . . . . ?
C13 C12 C17 C18 -175.7(3) . . . . ?
C13 C12 N1 Y1 83.8(4) . . . . ?
C13 C12 N1 C11 -106.7(3) . . . . ?
C13 C14 C15 C16 0.7(8) . . . . ?
C14 C13 C21 C22 80.9(4) . . . . ?
C14 C13 C21 C23 -42.7(5) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C15 C16 C17 C12 -0.3(6) . . . . ?
C15 C16 C17 C18 176.5(4) . . . . ?
C16 C17 C18 C19 -67.1(4) . . . . ?
C16 C17 C18 C20 55.9(4) . . . . ?
C17 C12 C13 C14 -0.7(5) . . . . ?
C17 C12 C13 C21 176.0(3) . . . . ?
C17 C12 N1 Y1 -90.5(4) . . . . ?
C17 C12 N1 C11 78.9(4) . . . . ?
C21 C13 C14 C15 -176.9(4) . . . . ?
C24 C25 C26 C27 3.1(5) . . . . ?
C24 C25 C33 C34 -109.5(3) . . . . ?
C24 C25 C33 C35 127.9(4) . . . . ?
C24 C29 C30 C31 -132.6(3) . . . . ?
C24 C29 C30 C32 105.0(3) . . . . ?
C25 C24 C29 C28 4.1(4) . . . . ?
C25 C24 C29 C30 -173.0(3) . . . . ?
C25 C24 N2 Y1 86.0(3) . . . . ?
C25 C24 N2 C11 -82.5(3) . . . . ?
C25 C26 C27 C28 1.1(6) . . . . ?
C26 C25 C33 C34 64.9(4) . . . . ?
C26 C25 C33 C35 -57.7(4) . . . . ?
C26 C27 C28 C29 -2.8(6) . . . . ?
C27 C28 C29 C24 0.2(5) . . . . ?
C27 C28 C29 C30 177.4(3) . . . . ?
C28 C29 C30 C31 50.4(4) . . . . ?
C28 C29 C30 C32 -72.0(4) . . . . ?
C29 C24 C25 C26 -5.7(4) . . . . ?
C29 C24 C25 C33 168.7(3) . . . . ?
C29 C24 N2 Y1 -87.0(3) . . . . ?
C29 C24 N2 C11 104.4(3) . . . . ?
C33 C25 C26 C27 -171.5(3) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C37 C36 C41 C40 -2.7(5) . . . . ?
C37 C36 P1 C11 125.1(2) . . . . ?
C37 C36 P1 C42 -127.9(3) . . . . ?
C37 C38 C39 C40 -1.4(6) . . . . ?
C38 C39 C40 C41 0.6(6) . . . . ?
C39 C40 C41 C36 1.5(5) . . . . ?
C41 C36 C37 C38 1.9(5) . . . . ?
C41 C36 P1 C11 -62.2(3) . . . . ?
C41 C36 P1 C42 44.8(3) . . . . ?
C42 C43 C44 C45 1.0(6) . . . . ?
C43 C42 C47 C46 3.8(5) . . . . ?
C43 C42 P1 C11 42.5(3) . . . . ?
C43 C42 P1 C36 -73.3(3) . . . . ?
C43 C44 C45 C46 1.6(6) . . . . ?
C44 C45 C46 C47 -1.4(6) . . . . ?
C45 C46 C47 C42 -1.3(6) . . . . ?
C47 C42 C43 C44 -3.6(5) . . . . ?
C47 C42 P1 C11 -144.1(2) . . . . ?
C47 C42 P1 C36 100.0(3) . . . . ?
C49 C50 C51 C52 0.5(6) . . . . ?
C49 C50 C58 C59 155.3(3) . . . . ?
C49 C50 C58 C60 -83.3(3) . . . . ?
C49 C54 C55 C56 106.4(4) . . . . ?
C49 C54 C55 C57 -130.7(3) . . . . ?
C50 C49 C54 C53 3.4(5) . . . . ?
C50 C49 C54 C55 -172.4(3) . . . . ?
C50 C49 N3 Y2 81.8(4) . . . . ?
C50 C49 N3 C48 -108.1(3) . . . . ?
C50 C51 C52 C53 1.9(7) . . . . ?
C51 C50 C58 C59 -30.0(4) . . . . ?
C51 C50 C58 C60 91.4(4) . . . . ?
C51 C52 C53 C54 -1.7(7) . . . . ?
C52 C53 C54 C49 -1.0(6) . . . . ?
C52 C53 C54 C55 175.1(4) . . . . ?
C53 C54 C55 C56 -69.5(4) . . . . ?
C53 C54 C55 C57 53.4(4) . . . . ?
C54 C49 C50 C51 -3.2(5) . . . . ?
C54 C49 C50 C58 171.5(3) . . . . ?
C54 C49 N3 Y2 -93.9(4) . . . . ?
C54 C49 N3 C48 76.3(4) . . . . ?
C58 C50 C51 C52 -174.2(4) . . . . ?
C61 C62 C63 C64 -1.1(5) . . . . ?
C61 C62 C70 C71 -109.8(4) . . . . ?
C61 C62 C70 C72 126.7(4) . . . . ?
C61 C66 C67 C68 -112.0(3) . . . . ?
C61 C66 C67 C69 124.3(3) . . . . ?
C62 C61 C66 C65 -7.1(4) . . . . ?
C62 C61 C66 C67 165.7(3) . . . . ?
C62 C61 N4 Y2 -87.9(3) . . . . ?
C62 C61 N4 C48 112.6(3) . . . . ?
C62 C63 C64 C65 -2.9(6) . . . . ?
C63 C62 C70 C71 72.5(6) . . . . ?
C63 C62 C70 C72 -51.0(5) . . . . ?
C63 C64 C65 C66 1.9(6) . . . . ?
C64 C65 C66 C61 3.1(5) . . . . ?
C64 C65 C66 C67 -170.0(3) . . . . ?
C65 C66 C67 C68 60.8(4) . . . . ?
C65 C66 C67 C69 -63.0(4) . . . . ?
C66 C61 C62 C63 6.1(4) . . . . ?
C66 C61 C62 C70 -171.6(3) . . . . ?
C66 C61 N4 Y2 84.8(3) . . . . ?
C66 C61 N4 C48 -74.7(3) . . . . ?
C70 C62 C63 C64 176.7(4) . . . . ?
C73 C74 C75 C76 2.0(7) . . . . ?
C74 C73 C78 C77 -1.6(6) . . . . ?
C74 C73 P2 C48 -140.6(3) . . . . ?
C74 C73 P2 C79 101.6(3) . . . . ?
C74 C75 C76 C77 -2.8(8) . . . . ?
C75 C76 C77 C78 1.4(8) . . . . ?
C76 C77 C78 C73 0.8(7) . . . . ?
C78 C73 C74 C75 0.2(6) . . . . ?
C78 C73 P2 C48 45.0(3) . . . . ?
C78 C73 P2 C79 -72.7(3) . . . . ?
C79 C80 C81 C82 0.8(7) . . . . ?
C80 C79 C84 C83 -1.5(5) . . . . ?
C80 C79 P2 C48 130.1(2) . . . . ?
C80 C79 P2 C73 -120.6(3) . . . . ?
C80 C81 C82 C83 -2.7(8) . . . . ?
C81 C82 C83 C84 2.5(7) . . . . ?
C82 C83 C84 C79 -0.3(6) . . . . ?
C84 C79 C80 C81 1.3(5) . . . . ?
C84 C79 P2 C48 -58.0(3) . . . . ?
C84 C79 P2 C73 51.4(3) . . . . ?
N1 C11 N2 Y1 3.8(2) . . . . ?
N1 C11 N2 C24 176.3(2) . . . . ?
N1 C11 P1 C36 -176.4(2) . . . . ?
N1 C11 P1 C42 77.7(2) . . . . ?
N1 C12 C13 C14 -175.1(3) . . . . ?
N1 C12 C13 C21 1.6(5) . . . . ?
N1 C12 C17 C16 175.1(3) . . . . ?
N1 C12 C17 C18 -1.5(5) . . . . ?
N2 C11 N1 Y1 -3.8(2) . . . . ?
N2 C11 N1 C12 -177.2(2) . . . . ?
N2 C11 P1 C36 -1.9(3) . . . . ?
N2 C11 P1 C42 -107.8(3) . . . . ?
N2 C24 C25 C26 -178.7(3) . . . . ?
N2 C24 C25 C33 -4.3(4) . . . . ?
N2 C24 C29 C28 177.0(3) . . . . ?
N2 C24 C29 C30 0.0(4) . . . . ?
N3 C48 N4 Y2 6.4(2) . . . . ?
N3 C48 N4 C61 172.8(2) . . . . ?
N3 C48 P2 C73 65.5(2) . . . . ?
N3 C48 P2 C79 173.2(2) . . . . ?
N3 C49 C50 C51 -179.0(3) . . . . ?
N3 C49 C50 C58 -4.2(4) . . . . ?
N3 C49 C54 C53 179.0(3) . . . . ?
N3 C49 C54 C55 3.2(5) . . . . ?
N4 C48 N3 Y2 -6.4(2) . . . . ?
N4 C48 N3 C49 179.6(2) . . . . ?
N4 C48 P2 C73 -123.6(3) . . . . ?
N4 C48 P2 C79 -15.9(3) . . . . ?
N4 C61 C62 C63 178.9(3) . . . . ?
N4 C61 C62 C70 1.1(5) . . . . ?
N4 C61 C66 C65 -179.7(3) . . . . ?
N4 C61 C66 C67 -7.0(4) . . . . ?
P1 C11 N1 Y1 171.73(13) . . . . ?
P1 C11 N1 C12 -1.7(3) . . . . ?
P1 C11 N2 Y1 -170.8(2) . . . . ?
P1 C11 N2 C24 1.8(4) . . . . ?
P1 C36 C37 C38 175.4(3) . . . . ?
P1 C36 C41 C40 -175.3(3) . . . . ?
P1 C42 C43 C44 169.7(3) . . . . ?
P1 C42 C47 C46 -170.1(3) . . . . ?
P2 C48 N3 Y2 165.86(13) . . . . ?
P2 C48 N3 C49 -8.1(3) . . . . ?
P2 C48 N4 Y2 -164.70(18) . . . . ?
P2 C48 N4 C61 1.7(4) . . . . ?
P2 C73 C74 C75 -174.6(4) . . . . ?
P2 C73 C78 C77 172.6(3) . . . . ?
P2 C79 C80 C81 174.1(3) . . . . ?
P2 C79 C84 C83 -173.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
