# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2259604'
loop_
_audit_author_name
_audit_author_address
Jone
;Fudan University
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C43 H58 Lu N3), C7 H8'
_chemical_formula_sum            'C93 H124 Lu2 N6'
_chemical_formula_weight         1675.91
_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'

_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                   10.8568(4)
_cell_length_b                   19.2449(8)
_cell_length_c                   21.6617(7)
_cell_angle_alpha                87.0960(10)
_cell_angle_beta                 78.3860(10)
_cell_angle_gamma                85.535(2)
_cell_volume                     4417.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            307106
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.228
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14759
_reflns_number_total             18302
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         18302
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.022
_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)+(0.0259P)²+8.3422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0726
_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 H(H) groups, All C(H,H,H) groups
2. Restrained distances
 H3A-H3B
 1.6 with sigma of 0.03
 C3-H3A = C3-H3B = C4-H4A = C4-H4B = C4-H4C
 0.99 with sigma of 0.02
 C46-H46A = C46-H46B = C47-H47A = C47-H47B = C47-H47C
 1.03 with sigma of 0.05
3.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C55(H55), C58(H58), C67(H67), C70(H70)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C30(H30A,H30B), C37(H37A,H37B), C44(H44A,H44B), C73(H73A,H73B),
 C80(H80A,H80B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
  C51(H51), C52(H52), C53(H53), C63(H63), C64(H64), C65(H65), C75(H75),
 C76(H76), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83), C84(H84), C85(H85),
  C86(H86), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C45(H45A,H45B,H45C), 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), C87(H87A,
 H87B,H87C)
;
_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 0.98898(2) 0.47071(2) 0.07614(2) 0.02655(4) Uani 1 1 d . . . . .
Lu2 Lu 0.58766(2) 0.98176(2) 0.42752(2) 0.02697(4) Uani 1 1 d . . . . .
C1 C 1.1827(4) 0.4632(2) 0.1077(2) 0.0470(11) Uani 1 1 d . . . . .
H1A H 1.245836 0.445204 0.071476 0.056 Uiso 1 1 calc R . . . .
H1B H 1.202351 0.511712 0.112764 0.056 Uiso 1 1 calc R . . . .
C2 C 1.2105(4) 0.4215(2) 0.16611(19) 0.0424(10) Uani 1 1 d . . . . .
H2A H 1.153000 0.438967 0.203830 0.064 Uiso 1 1 calc GR . . . .
H2B H 1.297734 0.426619 0.169861 0.064 Uiso 1 1 calc GR . . . .
H2C H 1.198438 0.372086 0.161982 0.064 Uiso 1 1 calc GR . . . .
C3 C 0.9361(4) 0.5833(2) 0.02700(17) 0.0369(9) Uani 1 1 d D . . . .
H3A H 0.930(4) 0.6202(17) -0.0041(17) 0.067(15) Uiso 1 1 d D . . . .
H3B H 0.995(4) 0.5452(18) 0.015(2) 0.100 Uiso 1 1 d DR . . . .
C4 C 0.9728(5) 0.6186(3) 0.0812(2) 0.0537(12) Uani 1 1 d D . . . .
H4A H 0.919(4) 0.653(2) 0.109(2) 0.075(16) Uiso 1 1 d D . . . .
H4B H 0.998(4) 0.588(2) 0.1149(17) 0.064(15) Uiso 1 1 d D . . . .
H4C H 1.046(4) 0.648(3) 0.071(3) 0.12(2) Uiso 1 1 d D . . . .
C5 C 0.8139(3) 0.40721(18) 0.16672(15) 0.0243(7) Uani 1 1 d . . . . .
C6 C 0.8691(3) 0.30904(17) 0.09410(14) 0.0243(7) Uani 1 1 d . . . . .
C7 C 0.7557(3) 0.29868(19) 0.07384(14) 0.0266(7) Uani 1 1 d . . . . .
C8 C 0.7419(4) 0.2345(2) 0.05040(16) 0.0349(8) Uani 1 1 d . . . . .
H8 H 0.665430 0.227043 0.037562 0.042 Uiso 1 1 calc R . . . .
C9 C 0.8357(4) 0.1813(2) 0.04517(17) 0.0402(9) Uani 1 1 d . . . . .
H9 H 0.823220 0.137612 0.029706 0.048 Uiso 1 1 calc R . . . .
C10 C 0.9483(4) 0.1922(2) 0.06271(17) 0.0355(8) Uani 1 1 d . . . . .
H10 H 1.013932 0.156135 0.058019 0.043 Uiso 1 1 calc R . . . .
C11 C 0.9667(3) 0.25533(19) 0.08710(16) 0.0299(8) Uani 1 1 d . . . . .
C12 C 1.0907(4) 0.2633(2) 0.1075(2) 0.0424(10) Uani 1 1 d . . . . .
H12 H 1.088562 0.311453 0.123240 0.051 Uiso 1 1 calc R . . . .
C13 C 1.1099(5) 0.2112(3) 0.1610(2) 0.0600(13) Uani 1 1 d . . . . .
H13A H 1.036604 0.215469 0.195707 0.090 Uiso 1 1 calc GR . . . .
H13B H 1.185815 0.220955 0.176046 0.090 Uiso 1 1 calc GR . . . .
H13C H 1.119434 0.163715 0.145476 0.090 Uiso 1 1 calc GR . . . .
C14 C 1.2030(4) 0.2545(2) 0.0523(2) 0.0566(13) Uani 1 1 d . . . . .
H14A H 1.210111 0.206668 0.037765 0.085 Uiso 1 1 calc GR . . . .
H14B H 1.280528 0.263864 0.066095 0.085 Uiso 1 1 calc GR . . . .
H14C H 1.190340 0.287294 0.017637 0.085 Uiso 1 1 calc GR . . . .
C15 C 0.6543(3) 0.35803(19) 0.07300(15) 0.0285(8) Uani 1 1 d . . . . .
H15 H 0.649360 0.385830 0.111300 0.034 Uiso 1 1 calc R . . . .
C16 C 0.6913(4) 0.4063(2) 0.01496(17) 0.0380(9) Uani 1 1 d . . . . .
H16A H 0.772898 0.424513 0.015384 0.057 Uiso 1 1 calc GR . . . .
H16B H 0.627125 0.445101 0.015617 0.057 Uiso 1 1 calc GR . . . .
H16C H 0.697568 0.380059 -0.023313 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.5233(3) 0.3331(2) 0.07435(18) 0.0409(9) Uani 1 1 d . . . . .
H17A H 0.522732 0.311182 0.034570 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.460841 0.373071 0.079862 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.502408 0.299193 0.109483 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.7600(3) 0.52947(17) 0.20283(15) 0.0256(7) Uani 1 1 d . . . . .
C19 C 0.8074(4) 0.5470(2) 0.25540(18) 0.0361(9) Uani 1 1 d . . . . .
C20 C 0.7374(4) 0.5963(2) 0.29585(19) 0.0437(10) Uani 1 1 d . . . . .
H20 H 0.766539 0.606929 0.332566 0.052 Uiso 1 1 calc R . . . .
C21 C 0.6280(4) 0.6297(2) 0.28419(19) 0.0444(10) Uani 1 1 d . . . . .
H21 H 0.579482 0.661269 0.313481 0.053 Uiso 1 1 calc R . . . .
C22 C 0.5896(4) 0.61699(19) 0.22958(18) 0.0382(9) Uani 1 1 d . . . . .
H22 H 0.516921 0.642538 0.219960 0.046 Uiso 1 1 calc R . . . .
C23 C 0.6539(3) 0.56768(18) 0.18780(16) 0.0290(7) Uani 1 1 d . . . . .
C24 C 0.6045(4) 0.5561(2) 0.12886(18) 0.0370(9) Uani 1 1 d . . . . .
H24 H 0.666233 0.522822 0.102583 0.044 Uiso 1 1 calc R . . . .
C25 C 0.5938(4) 0.6240(2) 0.0895(2) 0.0534(12) Uani 1 1 d . . . . .
H25A H 0.576093 0.613469 0.048475 0.080 Uiso 1 1 calc GR . . . .
H25B H 0.673167 0.646839 0.083167 0.080 Uiso 1 1 calc GR . . . .
H25C H 0.525113 0.655129 0.111687 0.080 Uiso 1 1 calc GR . . . .
C26 C 0.4784(4) 0.5234(3) 0.1447(2) 0.0565(12) Uani 1 1 d . . . . .
H26A H 0.487582 0.479021 0.168038 0.085 Uiso 1 1 calc GR . . . .
H26B H 0.450223 0.515212 0.105588 0.085 Uiso 1 1 calc GR . . . .
H26C H 0.416013 0.555041 0.170565 0.085 Uiso 1 1 calc GR . . . .
C27 C 0.9331(4) 0.5172(3) 0.2688(2) 0.0568(13) Uani 1 1 d . . . . .
H27 H 0.963357 0.477371 0.240430 0.068 Uiso 1 1 calc R . . . .
C28 C 0.9249(6) 0.4900(3) 0.3366(2) 0.0765(17) Uani 1 1 d . . . . .
H28A H 0.902586 0.528992 0.365067 0.115 Uiso 1 1 calc GR . . . .
H28B H 1.006632 0.467428 0.341500 0.115 Uiso 1 1 calc GR . . . .
H28C H 0.860318 0.456148 0.346832 0.115 Uiso 1 1 calc GR . . . .
C29 C 1.0299(5) 0.5728(3) 0.2532(3) 0.0754(17) Uani 1 1 d . . . . .
H29A H 1.035792 0.589518 0.209265 0.113 Uiso 1 1 calc GR . . . .
H29B H 1.112448 0.552521 0.259187 0.113 Uiso 1 1 calc GR . . . .
H29C H 1.003117 0.611974 0.281178 0.113 Uiso 1 1 calc GR . . . .
C30 C 0.6510(3) 0.40629(19) 0.26651(16) 0.0328(8) Uani 1 1 d . . . . .
H30A H 0.618881 0.451415 0.249723 0.039 Uiso 1 1 calc R . . . .
H30B H 0.694835 0.416237 0.300657 0.039 Uiso 1 1 calc R . . . .
C31 C 0.5408(3) 0.36316(19) 0.29371(16) 0.0307(8) Uani 1 1 d . . . . .
C32 C 0.4620(4) 0.3425(2) 0.25597(17) 0.0388(9) Uani 1 1 d . . . . .
H32 H 0.477704 0.355211 0.212277 0.047 Uiso 1 1 calc R . . . .
C33 C 0.3612(4) 0.3038(2) 0.2813(2) 0.0466(10) Uani 1 1 d . . . . .
H33 H 0.307861 0.289946 0.255032 0.056 Uiso 1 1 calc R . . . .
C34 C 0.3375(4) 0.2851(2) 0.3448(2) 0.0458(10) Uani 1 1 d . . . . .
H34 H 0.268370 0.258082 0.362174 0.055 Uiso 1 1 calc R . . . .
C35 C 0.4141(4) 0.3058(2) 0.38235(19) 0.0451(10) Uani 1 1 d . . . . .
H35 H 0.397540 0.293287 0.426081 0.054 Uiso 1 1 calc R . . . .
C36 C 0.5152(4) 0.3446(2) 0.35735(17) 0.0361(9) Uani 1 1 d . . . . .
H36 H 0.567591 0.358705 0.383988 0.043 Uiso 1 1 calc R . . . .
C37 C 0.7767(4) 0.29784(18) 0.23199(16) 0.0315(8) Uani 1 1 d . . . . .
H37A H 0.835805 0.277390 0.195478 0.038 Uiso 1 1 calc R . . . .
H37B H 0.699993 0.271456 0.239919 0.038 Uiso 1 1 calc R . . . .
C38 C 0.8370(4) 0.28938(19) 0.28900(17) 0.0341(8) Uani 1 1 d . . . . .
C39 C 0.7866(5) 0.2481(2) 0.3406(2) 0.0544(12) Uani 1 1 d . . . . .
H39 H 0.710270 0.226777 0.341414 0.065 Uiso 1 1 calc R . . . .
C40 C 0.8472(7) 0.2380(3) 0.3908(3) 0.089(2) Uani 1 1 d . . . . .
H40 H 0.812551 0.209195 0.425891 0.107 Uiso 1 1 calc R . . . .
C41 C 0.9563(7) 0.2689(4) 0.3907(3) 0.090(2) Uani 1 1 d . . . . .
H41 H 0.997058 0.261536 0.425610 0.108 Uiso 1 1 calc R . . . .
C42 C 1.0067(5) 0.3103(3) 0.3403(3) 0.0775(18) Uani 1 1 d . . . . .
H42 H 1.082354 0.332013 0.340239 0.093 Uiso 1 1 calc R . . . .
C43 C 0.9476(4) 0.3204(2) 0.2897(2) 0.0525(11) Uani 1 1 d . . . . .
H43 H 0.983147 0.349137 0.254659 0.063 Uiso 1 1 calc R . . . .
C44 C 0.8026(4) 1.0007(2) 0.40847(19) 0.0410(9) Uani 1 1 d . . . . .
H44A H 0.837317 0.990178 0.363804 0.049 Uiso 1 1 calc R . . . .
H44B H 0.809214 1.051167 0.412567 0.049 Uiso 1 1 calc R . . . .
C45 C 0.8897(4) 0.9620(2) 0.4477(2) 0.0519(11) Uani 1 1 d . . . . .
H45A H 0.857108 0.970323 0.492462 0.078 Uiso 1 1 calc GR . . . .
H45B H 0.974276 0.979001 0.435209 0.078 Uiso 1 1 calc GR . . . .
H45C H 0.893813 0.911950 0.440595 0.078 Uiso 1 1 calc GR . . . .
C46 C 0.5639(4) 0.9228(2) 0.53294(17) 0.0308(8) Uani 1 1 d D . . . .
H46A H 0.613(3) 0.8943(18) 0.5030(15) 0.027(9) Uiso 1 1 d D . . . .
H46B H 0.631(4) 0.942(2) 0.5515(19) 0.050(12) Uiso 1 1 d D . . . .
C47 C 0.4821(4) 0.8743(2) 0.5800(2) 0.0425(10) Uani 1 1 d D . . . .
H47A H 0.528(4) 0.849(2) 0.609(2) 0.061(14) Uiso 1 1 d D . . . .
H47B H 0.401(4) 0.895(2) 0.6069(19) 0.055(13) Uiso 1 1 d D . . . .
H47C H 0.443(4) 0.845(2) 0.557(2) 0.055(13) Uiso 1 1 d D . . . .
C48 C 0.5556(3) 0.91041(18) 0.32587(16) 0.0284(7) Uani 1 1 d . . . . .
C49 C 0.5090(4) 1.03121(18) 0.28329(17) 0.0333(8) Uani 1 1 d . . . . .
C50 C 0.3837(4) 1.0608(2) 0.28469(18) 0.0401(9) Uani 1 1 d . . . . .
C51 C 0.3653(5) 1.1162(2) 0.2435(2) 0.0524(11) Uani 1 1 d . . . . .
H51 H 0.282291 1.135921 0.243598 0.063 Uiso 1 1 calc R . . . .
C52 C 0.4642(5) 1.1430(2) 0.2028(2) 0.0580(13) Uani 1 1 d . . . . .
H52 H 0.449215 1.181596 0.175500 0.070 Uiso 1 1 calc R . . . .
C53 C 0.5856(5) 1.1151(2) 0.2007(2) 0.0490(11) Uani 1 1 d . . . . .
H53 H 0.653547 1.134249 0.172034 0.059 Uiso 1 1 calc R . . . .
C54 C 0.6089(4) 1.0585(2) 0.24081(17) 0.0398(9) Uani 1 1 d . . . . .
C55 C 0.7458(4) 1.0305(2) 0.23572(19) 0.0451(10) Uani 1 1 d . . . . .
H55 H 0.748092 0.988819 0.265057 0.054 Uiso 1 1 calc R . . . .
C56 C 0.8247(5) 1.0852(3) 0.2549(2) 0.0612(13) Uani 1 1 d . . . . .
H56A H 0.830484 1.124532 0.224116 0.092 Uiso 1 1 calc GR . . . .
H56B H 0.909509 1.064335 0.256090 0.092 Uiso 1 1 calc GR . . . .
H56C H 0.784708 1.101762 0.296708 0.092 Uiso 1 1 calc GR . . . .
C57 C 0.8045(5) 1.0081(3) 0.1685(2) 0.0669(15) Uani 1 1 d . . . . .
H57A H 0.757164 0.971107 0.156946 0.100 Uiso 1 1 calc GR . . . .
H57B H 0.892404 0.990718 0.166653 0.100 Uiso 1 1 calc GR . . . .
H57C H 0.801425 1.048199 0.138939 0.100 Uiso 1 1 calc GR . . . .
C58 C 0.2688(4) 1.0336(2) 0.3281(2) 0.0434(10) Uani 1 1 d . . . . .
H58 H 0.298940 1.001175 0.360290 0.052 Uiso 1 1 calc R . . . .
C59 C 0.1924(5) 0.9921(3) 0.2921(2) 0.0616(13) Uani 1 1 d . . . . .
H59A H 0.166669 1.021866 0.258142 0.092 Uiso 1 1 calc GR . . . .
H59B H 0.117389 0.976653 0.321087 0.092 Uiso 1 1 calc GR . . . .
H59C H 0.244486 0.951404 0.273958 0.092 Uiso 1 1 calc GR . . . .
C60 C 0.1824(4) 1.0916(2) 0.3632(2) 0.0549(12) Uani 1 1 d . . . . .
H60A H 0.231671 1.119495 0.384694 0.082 Uiso 1 1 calc GR . . . .
H60B H 0.115660 1.070930 0.394351 0.082 Uiso 1 1 calc GR . . . .
H60C H 0.144641 1.121586 0.333049 0.082 Uiso 1 1 calc GR . . . .
C61 C 0.5513(3) 0.81127(18) 0.40275(16) 0.0278(7) Uani 1 1 d . . . . .
C62 C 0.4251(3) 0.79189(19) 0.41248(17) 0.0320(8) Uani 1 1 d . . . . .
C63 C 0.3978(4) 0.7259(2) 0.43762(19) 0.0419(9) Uani 1 1 d . . . . .
H63 H 0.313749 0.712394 0.443581 0.050 Uiso 1 1 calc R . . . .
C64 C 0.4899(4) 0.6793(2) 0.45416(19) 0.0423(10) Uani 1 1 d . . . . .
H64 H 0.469440 0.634256 0.471164 0.051 Uiso 1 1 calc R . . . .
C65 C 0.6116(4) 0.6987(2) 0.44584(17) 0.0357(8) Uani 1 1 d . . . . .
H65 H 0.674536 0.666543 0.457468 0.043 Uiso 1 1 calc R . . . .
C66 C 0.6450(3) 0.76412(18) 0.42090(15) 0.0266(7) Uani 1 1 d . . . . .
C67 C 0.7812(3) 0.78197(19) 0.41491(16) 0.0294(8) Uani 1 1 d . . . . .
H67 H 0.788256 0.831133 0.398014 0.035 Uiso 1 1 calc R . . . .
C68 C 0.8213(4) 0.7770(2) 0.47918(17) 0.0370(9) Uani 1 1 d . . . . .
H68A H 0.760685 0.805098 0.509344 0.055 Uiso 1 1 calc GR . . . .
H68B H 0.905224 0.794406 0.474604 0.055 Uiso 1 1 calc GR . . . .
H68C H 0.823598 0.728209 0.494579 0.055 Uiso 1 1 calc GR . . . .
C69 C 0.8740(4) 0.7345(2) 0.36962(18) 0.0380(9) Uani 1 1 d . . . . .
H69A H 0.875426 0.686818 0.387643 0.057 Uiso 1 1 calc GR . . . .
H69B H 0.958515 0.751557 0.363294 0.057 Uiso 1 1 calc GR . . . .
H69C H 0.847096 0.735022 0.329023 0.057 Uiso 1 1 calc GR . . . .
C70 C 0.3175(3) 0.8444(2) 0.4018(2) 0.0389(9) Uani 1 1 d . . . . .
H70 H 0.347295 0.872109 0.362063 0.047 Uiso 1 1 calc R . . . .
C71 C 0.1968(4) 0.8102(3) 0.3952(3) 0.0572(12) Uani 1 1 d . . . . .
H71A H 0.218259 0.774887 0.363018 0.086 Uiso 1 1 calc GR . . . .
H71B H 0.136333 0.845960 0.382722 0.086 Uiso 1 1 calc GR . . . .
H71C H 0.159390 0.788110 0.435683 0.086 Uiso 1 1 calc GR . . . .
C72 C 0.2827(4) 0.8945(2) 0.4557(2) 0.0461(10) Uani 1 1 d . . . . .
H72A H 0.248172 0.868824 0.494766 0.069 Uiso 1 1 calc GR . . . .
H72B H 0.219372 0.930396 0.446113 0.069 Uiso 1 1 calc GR . . . .
H72C H 0.358018 0.916728 0.460883 0.069 Uiso 1 1 calc GR . . . .
C73 C 0.5071(4) 0.8968(2) 0.21970(19) 0.0452(11) Uani 1 1 d . . . . .
H73A H 0.574526 0.909131 0.183665 0.054 Uiso 1 1 calc R . . . .
H73B H 0.451761 0.939455 0.231152 0.054 Uiso 1 1 calc R . . . .
C74 C 0.4277(4) 0.8402(2) 0.1992(2) 0.0506(12) Uani 1 1 d . . . . .
C75 C 0.3680(5) 0.7912(3) 0.2406(3) 0.0602(13) Uani 1 1 d . . . . .
H75 H 0.375882 0.789582 0.283523 0.072 Uiso 1 1 calc R . . . .
C76 C 0.2962(5) 0.7441(3) 0.2197(3) 0.0757(17) Uani 1 1 d . . . . .
H76 H 0.255297 0.710194 0.248423 0.091 Uiso 1 1 calc R . . . .
C77 C 0.2845(5) 0.7464(3) 0.1596(3) 0.0773(17) Uani 1 1 d . . . . .
H77 H 0.232038 0.715041 0.146551 0.093 Uiso 1 1 calc R . . . .
C78 C 0.3444(5) 0.7915(3) 0.1168(3) 0.0718(16) Uani 1 1 d . . . . .
H78 H 0.338492 0.790070 0.073767 0.086 Uiso 1 1 calc R . . . .
C79 C 0.4182(6) 0.8423(3) 0.1369(3) 0.0750(17) Uani 1 1 d . . . . .
H79 H 0.458729 0.876059 0.107882 0.090 Uiso 1 1 calc R . . . .
C80 C 0.6521(3) 0.80976(19) 0.26144(16) 0.0326(8) Uani 1 1 d . . . . .
H80A H 0.609217 0.773045 0.245284 0.039 Uiso 1 1 calc R . . . .
H80B H 0.672823 0.792046 0.302099 0.039 Uiso 1 1 calc R . . . .
C81 C 0.7723(4) 0.82182(19) 0.21578(16) 0.0349(9) Uani 1 1 d . . . . .
C82 C 0.8739(4) 0.8476(2) 0.2354(2) 0.0463(10) Uani 1 1 d . . . . .
H82 H 0.865153 0.861006 0.277793 0.056 Uiso 1 1 calc R . . . .
C83 C 0.9872(5) 0.8538(3) 0.1937(3) 0.0646(14) Uani 1 1 d . . . . .
H83 H 1.056899 0.870323 0.207596 0.078 Uiso 1 1 calc R . . . .
C84 C 0.9988(5) 0.8357(3) 0.1315(3) 0.0717(17) Uani 1 1 d . . . . .
H84 H 1.076658 0.839738 0.102655 0.086 Uiso 1 1 calc R . . . .
C85 C 0.8985(6) 0.8122(3) 0.1117(2) 0.0695(16) Uani 1 1 d . . . . .
H85 H 0.905938 0.801437 0.068716 0.083 Uiso 1 1 calc R . . . .
C86 C 0.7869(5) 0.8040(2) 0.15334(19) 0.0526(12) Uani 1 1 d . . . . .
H86 H 0.718857 0.785863 0.139248 0.063 Uiso 1 1 calc R . . . .
C87 C 0.4921(6) 0.1006(4) 0.0353(3) 0.098(2) Uani 1 1 d . . . . .
H87A H 0.488699 0.128827 0.072148 0.147 Uiso 1 1 calc GR . . . .
H87B H 0.501682 0.130905 -0.002825 0.147 Uiso 1 1 calc GR . . . .
H87C H 0.564104 0.065986 0.031813 0.147 Uiso 1 1 calc GR . . . .
C88 C 0.3733(5) 0.0643(3) 0.0428(2) 0.0661(14) Uani 1 1 d . . . . .
C89 C 0.3253(6) 0.0305(3) 0.0964(3) 0.0808(17) Uani 1 1 d . . . . .
H89 H 0.368215 0.029387 0.130647 0.097 Uiso 1 1 calc R . . . .
C90 C 0.2128(7) -0.0034(3) 0.1038(3) 0.090(2) Uani 1 1 d . . . . .
H90 H 0.181561 -0.027737 0.142389 0.108 Uiso 1 1 calc R . . . .
C91 C 0.1479(6) -0.0015(3) 0.0551(3) 0.0776(16) Uani 1 1 d . . . . .
H91 H 0.071869 -0.024296 0.059716 0.093 Uiso 1 1 calc R . . . .
C92 C 0.1944(6) 0.0337(3) 0.0004(3) 0.0766(16) Uani 1 1 d . . . . .
H92 H 0.150591 0.035320 -0.033535 0.092 Uiso 1 1 calc R . . . .
C93 C 0.3054(6) 0.0672(3) -0.0063(3) 0.0767(16) Uani 1 1 d . . . . .
H93 H 0.335804 0.092415 -0.044521 0.092 Uiso 1 1 calc R . . . .
N1 N 0.8893(2) 0.37414(14) 0.11742(12) 0.0240(6) Uani 1 1 d . . . . .
N2 N 0.8229(3) 0.47659(15) 0.16047(13) 0.0262(6) Uani 1 1 d . . . . .
N3 N 0.7420(3) 0.37138(15) 0.21584(13) 0.0280(6) Uani 1 1 d . . . . .
N4 N 0.5258(3) 0.97886(15) 0.33112(13) 0.0303(7) Uani 1 1 d . . . . .
N5 N 0.5819(3) 0.88027(14) 0.38038(13) 0.0249(6) Uani 1 1 d . . . . .
N6 N 0.5635(3) 0.87232(15) 0.27305(13) 0.0307(7) 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 Lu1 3.3995(3) 2_765 ?
Lu1 C1 2.332(4) . ?
Lu1 C3 2.471(4) 2_765 ?
Lu1 C3 2.444(4) . ?
Lu1 H3B 1.90(4) . ?
Lu1 C4 2.844(5) . ?
Lu1 H4B 2.47(5) . ?
Lu1 C5 2.752(3) . ?
Lu1 N1 2.276(3) . ?
Lu1 N2 2.295(3) . ?
Lu2 Lu2 3.4036(3) 2_676 ?
Lu2 C44 2.340(4) . ?
Lu2 C46 2.473(4) . ?
Lu2 C46 2.437(4) 2_676 ?
Lu2 H46A 2.33(3) . ?
Lu2 C47 2.819(4) 2_676 ?
Lu2 C48 2.747(3) . ?
Lu2 N4 2.323(3) . ?
Lu2 N5 2.260(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.532(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.962(18) . ?
C3 H3B 0.949(19) . ?
C3 C4 1.521(6) . ?
C4 H4A 0.988(19) . ?
C4 H4B 0.980(19) . ?
C4 H4C 0.99(2) . ?
C5 N1 1.361(4) . ?
C5 N2 1.344(4) . ?
C5 N3 1.375(4) . ?
C6 C7 1.419(4) . ?
C6 C11 1.412(5) . ?
C6 N1 1.423(4) . ?
C7 C8 1.389(5) . ?
C7 C15 1.525(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(5) . ?
C11 C12 1.520(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.530(6) . ?
C12 C14 1.532(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 H15 1.0000 . ?
C15 C16 1.530(5) . ?
C15 C17 1.530(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.406(5) . ?
C18 C23 1.403(5) . ?
C18 N2 1.441(4) . ?
C19 C20 1.396(5) . ?
C19 C27 1.516(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(5) . ?
C23 C24 1.514(5) . ?
C24 H24 1.0000 . ?
C24 C25 1.533(6) . ?
C24 C26 1.520(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 H27 1.0000 . ?
C27 C28 1.521(7) . ?
C27 C29 1.536(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.513(5) . ?
C30 N3 1.472(4) . ?
C31 C32 1.387(5) . ?
C31 C36 1.384(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(6) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.506(5) . ?
C37 N3 1.479(4) . ?
C38 C39 1.381(6) . ?
C38 C43 1.385(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.365(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.365(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(6) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.523(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.93(3) . ?
C46 H46B 1.00(3) . ?
C46 C47 1.539(6) . ?
C47 H47A 0.97(4) . ?
C47 H47B 1.01(3) . ?
C47 H47C 0.95(3) . ?
C48 N4 1.337(4) . ?
C48 N5 1.361(4) . ?
C48 N6 1.374(4) . ?
C49 C50 1.428(5) . ?
C49 C54 1.392(6) . ?
C49 N4 1.437(4) . ?
C50 C51 1.384(6) . ?
C50 C58 1.514(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.361(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(5) . ?
C54 C55 1.525(6) . ?
C55 H55 1.0000 . ?
C55 C56 1.530(6) . ?
C55 C57 1.537(6) . ?
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 1.537(6) . ?
C58 C60 1.529(6) . ?
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 1.419(5) . ?
C61 C66 1.412(5) . ?
C61 N5 1.431(4) . ?
C62 C63 1.386(5) . ?
C62 C70 1.530(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.379(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.375(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.389(5) . ?
C66 C67 1.523(5) . ?
C67 H67 1.0000 . ?
C67 C68 1.537(5) . ?
C67 C69 1.536(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 1.545(5) . ?
C70 C72 1.522(5) . ?
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 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.574(6) . ?
C73 N6 1.455(4) . ?
C74 C75 1.375(7) . ?
C74 C79 1.372(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.388(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.333(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.341(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.446(7) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.496(5) . ?
C80 N6 1.480(4) . ?
C81 C82 1.393(6) . ?
C81 C86 1.387(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.382(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.389(8) . ?
C84 H84 0.9500 . ?
C84 C85 1.363(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.372(7) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C88 1.492(8) . ?
C88 C89 1.332(7) . ?
C88 C93 1.409(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.407(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.380(8) . ?
C91 H91 0.9500 . ?
C91 C92 1.359(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.390(8) . ?
C93 H93 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 Lu1 H3B 29.5(13) 2_765 . ?
Lu1 Lu1 H4B 93.4(6) 2_765 . ?
C1 Lu1 Lu1 112.53(10) . 2_765 ?
C1 Lu1 C3 96.98(15) . 2_765 ?
C1 Lu1 C3 114.21(15) . . ?
C1 Lu1 H3B 106.1(16) . . ?
C1 Lu1 C4 91.03(16) . . ?
C1 Lu1 H4B 77.2(9) . . ?
C1 Lu1 C5 109.52(12) . . ?
C3 Lu1 Lu1 46.56(9) . 2_765 ?
C3 Lu1 Lu1 45.91(9) 2_765 2_765 ?
C3 Lu1 C3 92.47(12) . 2_765 ?
C3 Lu1 H3B 20.8(9) . . ?
C3 Lu1 H3B 74.1(11) 2_765 . ?
C3 Lu1 C4 118.77(14) 2_765 . ?
C3 Lu1 C4 32.31(14) . . ?
C3 Lu1 H4B 133.7(9) 2_765 . ?
C3 Lu1 H4B 52.0(5) . . ?
C3 Lu1 C5 119.74(12) 2_765 . ?
C3 Lu1 C5 120.84(11) . . ?
H3B Lu1 H4B 64.1(15) . . ?
C4 Lu1 Lu1 75.06(11) . 2_765 ?
C4 Lu1 H3B 45.6(13) . . ?
C4 Lu1 H4B 19.7(5) . . ?
C5 Lu1 Lu1 136.81(6) . 2_765 ?
C5 Lu1 H3B 139.1(12) . . ?
C5 Lu1 C4 113.87(13) . . ?
C5 Lu1 H4B 105.1(10) . . ?
N1 Lu1 Lu1 123.85(6) . 2_765 ?
N1 Lu1 C1 106.74(13) . . ?
N1 Lu1 C3 137.91(12) . . ?
N1 Lu1 C3 91.85(11) . 2_765 ?
N1 Lu1 H3B 145.6(17) . . ?
N1 Lu1 C4 142.74(13) . . ?
N1 Lu1 H4B 134.1(10) . . ?
N1 Lu1 C5 29.51(9) . . ?
N1 Lu1 N2 58.39(10) . . ?
N2 Lu1 Lu1 130.98(7) . 2_765 ?
N2 Lu1 C1 112.01(13) . . ?
N2 Lu1 C3 142.74(12) . 2_765 ?
N2 Lu1 C3 96.18(11) . . ?
N2 Lu1 H3B 116.7(9) . . ?
N2 Lu1 C4 84.74(13) . . ?
N2 Lu1 H4B 77.4(11) . . ?
N2 Lu1 C5 29.14(10) . . ?
Lu2 Lu2 H46A 67.5(8) 2_676 . ?
C44 Lu2 Lu2 117.94(10) . 2_676 ?
C44 Lu2 C46 118.50(14) . 2_676 ?
C44 Lu2 C46 100.06(13) . . ?
C44 Lu2 H46A 91.3(8) . . ?
C44 Lu2 C47 92.48(14) . 2_676 ?
C44 Lu2 C48 105.14(12) . . ?
C46 Lu2 Lu2 45.68(9) . 2_676 ?
C46 Lu2 Lu2 46.56(9) 2_676 2_676 ?
C46 Lu2 C46 92.24(12) 2_676 . ?
C46 Lu2 H46A 114.1(8) 2_676 . ?
C46 Lu2 H46A 22.0(7) . . ?
C46 Lu2 C47 118.46(13) . 2_676 ?
C46 Lu2 C47 33.03(13) 2_676 2_676 ?
C46 Lu2 C48 119.59(11) 2_676 . ?
C46 Lu2 C48 120.02(11) . . ?
C47 Lu2 Lu2 75.28(9) 2_676 2_676 ?
C47 Lu2 H46A 139.6(8) 2_676 . ?
C48 Lu2 Lu2 135.81(7) . 2_676 ?
C48 Lu2 H46A 103.9(8) . . ?
C48 Lu2 C47 113.79(12) . 2_676 ?
N4 Lu2 Lu2 129.73(8) . 2_676 ?
N4 Lu2 C44 108.41(12) . . ?
N4 Lu2 C46 142.50(11) . . ?
N4 Lu2 C46 95.03(11) . 2_676 ?
N4 Lu2 H46A 131.6(8) . . ?
N4 Lu2 C47 84.72(12) . 2_676 ?
N4 Lu2 C48 29.07(10) . . ?
N5 Lu2 Lu2 122.81(7) . 2_676 ?
N5 Lu2 C44 103.59(13) . . ?
N5 Lu2 C46 136.15(11) . 2_676 ?
N5 Lu2 C46 92.01(11) . . ?
N5 Lu2 H46A 74.4(8) . . ?
N5 Lu2 C47 142.61(11) . 2_676 ?
N5 Lu2 C48 29.56(10) . . ?
N5 Lu2 N4 58.29(10) . . ?
Lu1 C1 H1A 106.2 . . ?
Lu1 C1 H1B 106.2 . . ?
H1A C1 H1B 106.4 . . ?
C2 C1 Lu1 124.4(3) . . ?
C2 C1 H1A 106.2 . . ?
C2 C1 H1B 106.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Lu1 C3 Lu1 87.53(12) . 2_765 ?
Lu1 C3 H3A 74(3) 2_765 . ?
Lu1 C3 H3A 162(3) . . ?
Lu1 C3 H3B 49(3) 2_765 . ?
Lu1 C3 H3B 45(3) . . ?
H3A C3 H3B 117(3) . . ?
C4 C3 Lu1 88.5(3) . . ?
C4 C3 Lu1 146.2(3) . 2_765 ?
C4 C3 H3A 104(3) . . ?
C4 C3 H3B 109(3) . . ?
Lu1 C4 H4A 135(3) . . ?
Lu1 C4 H4B 58(3) . . ?
Lu1 C4 H4C 125(4) . . ?
C3 C4 Lu1 59.2(2) . . ?
C3 C4 H4A 126(3) . . ?
C3 C4 H4B 117(3) . . ?
C3 C4 H4C 117(4) . . ?
H4A C4 H4B 97(4) . . ?
H4A C4 H4C 94(5) . . ?
H4B C4 H4C 99(5) . . ?
N1 C5 Lu1 55.47(17) . . ?
N1 C5 N3 122.1(3) . . ?
N2 C5 Lu1 56.20(17) . . ?
N2 C5 N1 111.0(3) . . ?
N2 C5 N3 126.8(3) . . ?
N3 C5 Lu1 171.2(2) . . ?
C7 C6 N1 121.1(3) . . ?
C11 C6 C7 119.3(3) . . ?
C11 C6 N1 119.5(3) . . ?
C6 C7 C15 121.2(3) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 C15 120.0(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C12 121.9(3) . . ?
C10 C11 C6 119.5(3) . . ?
C10 C11 C12 118.6(3) . . ?
C11 C12 H12 108.1 . . ?
C11 C12 C13 111.5(4) . . ?
C11 C12 C14 111.6(3) . . ?
C13 C12 H12 108.1 . . ?
C13 C12 C14 109.3(3) . . ?
C14 C12 H12 108.1 . . ?
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 . . ?
C7 C15 H15 107.9 . . ?
C7 C15 C16 110.1(3) . . ?
C7 C15 C17 113.6(3) . . ?
C16 C15 H15 107.9 . . ?
C16 C15 C17 109.4(3) . . ?
C17 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 122.0(3) . . ?
C23 C18 C19 119.7(3) . . ?
C23 C18 N2 118.2(3) . . ?
C18 C19 C27 123.2(3) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C27 118.5(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(4) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(4) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.9(4) . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C24 122.7(3) . . ?
C22 C23 C18 118.7(3) . . ?
C22 C23 C24 118.6(3) . . ?
C23 C24 H24 107.8 . . ?
C23 C24 C25 111.6(3) . . ?
C23 C24 C26 111.4(3) . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C26 C24 C25 110.3(3) . . ?
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 . . ?
C19 C27 H27 108.1 . . ?
C19 C27 C28 113.0(4) . . ?
C19 C27 C29 109.6(4) . . ?
C28 C27 H27 108.1 . . ?
C28 C27 C29 109.9(4) . . ?
C29 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
N3 C30 H30A 109.0 . . ?
N3 C30 H30B 109.0 . . ?
N3 C30 C31 112.8(3) . . ?
C32 C31 C30 121.0(3) . . ?
C36 C31 C30 120.3(3) . . ?
C36 C31 C32 118.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
N3 C37 H37A 108.9 . . ?
N3 C37 H37B 108.9 . . ?
N3 C37 C38 113.3(3) . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 C43 118.5(4) . . ?
C43 C38 C37 120.5(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(5) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(5) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 121.0(5) . . ?
C42 C43 H43 119.5 . . ?
Lu2 C44 H44A 107.1 . . ?
Lu2 C44 H44B 107.1 . . ?
H44A C44 H44B 106.8 . . ?
C45 C44 Lu2 120.9(3) . . ?
C45 C44 H44A 107.1 . . ?
C45 C44 H44B 107.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Lu2 C46 Lu2 87.76(12) 2_676 . ?
Lu2 C46 H46A 157(2) 2_676 . ?
Lu2 C46 H46A 70(2) . . ?
Lu2 C46 H46B 103(2) . . ?
Lu2 C46 H46B 92(2) 2_676 . ?
H46A C46 H46B 100(3) . . ?
C47 C46 Lu2 87.3(2) . 2_676 ?
C47 C46 Lu2 144.2(3) . . ?
C47 C46 H46A 106(2) . . ?
C47 C46 H46B 112(2) . . ?
Lu2 C47 H47A 129(3) 2_676 . ?
Lu2 C47 H47B 59(2) 2_676 . ?
Lu2 C47 H47C 117(3) 2_676 . ?
C46 C47 Lu2 59.7(2) . 2_676 ?
C46 C47 H47A 113(3) . . ?
C46 C47 H47B 119(3) . . ?
C46 C47 H47C 108(3) . . ?
H47A C47 H47B 106(4) . . ?
H47A C47 H47C 113(4) . . ?
H47B C47 H47C 96(4) . . ?
N4 C48 Lu2 57.60(17) . . ?
N4 C48 N5 111.7(3) . . ?
N4 C48 N6 126.8(3) . . ?
N5 C48 Lu2 55.00(16) . . ?
N5 C48 N6 121.5(3) . . ?
N6 C48 Lu2 169.3(2) . . ?
C50 C49 N4 117.0(3) . . ?
C54 C49 C50 119.5(3) . . ?
C54 C49 N4 123.2(3) . . ?
C49 C50 C58 123.3(3) . . ?
C51 C50 C49 118.7(4) . . ?
C51 C50 C58 117.9(4) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(4) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 120.9(4) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.1(5) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 119.6(4) . . ?
C49 C54 C55 123.5(3) . . ?
C53 C54 C55 117.0(4) . . ?
C54 C55 H55 108.4 . . ?
C54 C55 C56 111.0(4) . . ?
C54 C55 C57 111.4(4) . . ?
C56 C55 H55 108.4 . . ?
C56 C55 C57 109.2(4) . . ?
C57 C55 H55 108.4 . . ?
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 107.7 . . ?
C50 C58 C59 111.5(4) . . ?
C50 C58 C60 112.8(4) . . ?
C59 C58 H58 107.7 . . ?
C60 C58 H58 107.7 . . ?
C60 C58 C59 109.3(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 N5 120.6(3) . . ?
C66 C61 C62 119.5(3) . . ?
C66 C61 N5 119.7(3) . . ?
C61 C62 C70 121.4(3) . . ?
C63 C62 C61 119.0(3) . . ?
C63 C62 C70 119.4(3) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.5(4) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.5(4) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.1 . . ?
C64 C65 C66 121.8(4) . . ?
C66 C65 H65 119.1 . . ?
C61 C66 C67 122.9(3) . . ?
C65 C66 C61 118.7(3) . . ?
C65 C66 C67 118.4(3) . . ?
C66 C67 H67 108.1 . . ?
C66 C67 C68 111.5(3) . . ?
C66 C67 C69 112.5(3) . . ?
C68 C67 H67 108.1 . . ?
C69 C67 H67 108.1 . . ?
C69 C67 C68 108.3(3) . . ?
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 108.1 . . ?
C62 C70 C71 113.7(3) . . ?
C71 C70 H70 108.1 . . ?
C72 C70 C62 110.7(3) . . ?
C72 C70 H70 108.1 . . ?
C72 C70 C71 108.0(3) . . ?
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 . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
N6 C73 H73A 109.2 . . ?
N6 C73 H73B 109.2 . . ?
N6 C73 C74 112.0(3) . . ?
C75 C74 C73 123.0(4) . . ?
C79 C74 C73 116.6(5) . . ?
C79 C74 C75 120.3(5) . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.1(5) . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.2(7) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.0 . . ?
C76 C77 C78 122.0(6) . . ?
C78 C77 H77 119.0 . . ?
C77 C78 H78 120.3 . . ?
C77 C78 C79 119.4(5) . . ?
C79 C78 H78 120.3 . . ?
C74 C79 C78 117.9(6) . . ?
C74 C79 H79 121.1 . . ?
C78 C79 H79 121.1 . . ?
H80A C80 H80B 107.6 . . ?
C81 C80 H80A 108.6 . . ?
C81 C80 H80B 108.6 . . ?
N6 C80 H80A 108.6 . . ?
N6 C80 H80B 108.6 . . ?
N6 C80 C81 114.5(3) . . ?
C82 C81 C80 121.1(3) . . ?
C86 C81 C80 120.3(4) . . ?
C86 C81 C82 118.5(4) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.4(4) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 H83 120.1 . . ?
C82 C83 C84 119.7(5) . . ?
C84 C83 H83 120.1 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0(5) . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 119.7 . . ?
C84 C85 C86 120.5(5) . . ?
C86 C85 H85 119.7 . . ?
C81 C86 H86 119.6 . . ?
C85 C86 C81 120.8(5) . . ?
C85 C86 H86 119.6 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
C89 C88 C87 121.7(5) . . ?
C89 C88 C93 117.8(6) . . ?
C93 C88 C87 120.4(5) . . ?
C88 C89 H89 119.1 . . ?
C88 C89 C90 121.9(6) . . ?
C90 C89 H89 119.1 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0(6) . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 120.5 . . ?
C92 C91 C90 118.9(6) . . ?
C92 C91 H91 120.5 . . ?
C91 C92 H92 119.7 . . ?
C91 C92 C93 120.6(6) . . ?
C93 C92 H92 119.7 . . ?
C88 C93 H93 119.6 . . ?
C92 C93 C88 120.7(6) . . ?
C92 C93 H93 119.6 . . ?
C5 N1 Lu1 95.0(2) . . ?
C5 N1 C6 126.0(3) . . ?
C6 N1 Lu1 135.6(2) . . ?
C5 N2 Lu1 94.7(2) . . ?
C5 N2 C18 128.1(3) . . ?
C18 N2 Lu1 136.2(2) . . ?
C5 N3 C30 123.0(3) . . ?
C5 N3 C37 121.3(3) . . ?
C30 N3 C37 113.4(3) . . ?
C48 N4 Lu2 93.3(2) . . ?
C48 N4 C49 129.6(3) . . ?
C49 N4 Lu2 133.4(2) . . ?
C48 N5 Lu2 95.4(2) . . ?
C48 N5 C61 124.0(3) . . ?
C61 N5 Lu2 134.3(2) . . ?
C48 N6 C73 123.3(3) . . ?
C48 N6 C80 120.9(3) . . ?
C73 N6 C80 114.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 C3 C4 Lu1 -83.3(5) 2_765 . . . ?
Lu1 C5 N1 C6 -161.7(3) . . . . ?
Lu1 C5 N2 C18 -170.1(4) . . . . ?
Lu2 C46 C47 Lu2 -82.4(4) . . . 2_676 ?
Lu2 C48 N4 C49 160.2(4) . . . . ?
Lu2 C48 N5 C61 155.5(4) . . . . ?
Lu2 C48 N6 C73 -128.6(13) . . . . ?
Lu2 C48 N6 C80 38.9(15) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C6 C7 C15 C16 78.8(4) . . . . ?
C6 C7 C15 C17 -158.2(3) . . . . ?
C6 C11 C12 C13 116.1(4) . . . . ?
C6 C11 C12 C14 -121.3(4) . . . . ?
C7 C6 C11 C10 -2.4(5) . . . . ?
C7 C6 C11 C12 179.6(3) . . . . ?
C7 C6 N1 Lu1 -96.6(4) . . . . ?
C7 C6 N1 C5 56.9(4) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C8 C7 C15 C16 -96.7(4) . . . . ?
C8 C7 C15 C17 26.3(4) . . . . ?
C8 C9 C10 C11 1.8(6) . . . . ?
C9 C10 C11 C6 0.0(5) . . . . ?
C9 C10 C11 C12 178.0(4) . . . . ?
C10 C11 C12 C13 -61.9(5) . . . . ?
C10 C11 C12 C14 60.7(5) . . . . ?
C11 C6 C7 C8 3.0(5) . . . . ?
C11 C6 C7 C15 -172.5(3) . . . . ?
C11 C6 N1 Lu1 79.2(4) . . . . ?
C11 C6 N1 C5 -127.3(3) . . . . ?
C15 C7 C8 C9 174.3(3) . . . . ?
C18 C19 C20 C21 -2.9(6) . . . . ?
C18 C19 C27 C28 -131.7(4) . . . . ?
C18 C19 C27 C29 105.4(4) . . . . ?
C18 C23 C24 C25 -125.3(4) . . . . ?
C18 C23 C24 C26 110.8(4) . . . . ?
C19 C18 C23 C22 -7.3(5) . . . . ?
C19 C18 C23 C24 174.4(3) . . . . ?
C19 C18 N2 Lu1 -81.7(4) . . . . ?
C19 C18 N2 C5 84.0(4) . . . . ?
C19 C20 C21 C22 -3.3(6) . . . . ?
C20 C19 C27 C28 50.8(6) . . . . ?
C20 C19 C27 C29 -72.1(5) . . . . ?
C20 C21 C22 C23 4.4(6) . . . . ?
C21 C22 C23 C18 0.9(6) . . . . ?
C21 C22 C23 C24 179.3(4) . . . . ?
C22 C23 C24 C25 56.4(5) . . . . ?
C22 C23 C24 C26 -67.5(5) . . . . ?
C23 C18 C19 C20 8.2(5) . . . . ?
C23 C18 C19 C27 -169.3(4) . . . . ?
C23 C18 N2 Lu1 93.4(4) . . . . ?
C23 C18 N2 C5 -100.9(4) . . . . ?
C27 C19 C20 C21 174.7(4) . . . . ?
C30 C31 C32 C33 -179.4(4) . . . . ?
C30 C31 C36 C35 179.5(3) . . . . ?
C31 C30 N3 C5 150.0(3) . . . . ?
C31 C30 N3 C37 -47.3(4) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C32 C31 C36 C35 0.7(6) . . . . ?
C32 C33 C34 C35 0.5(7) . . . . ?
C33 C34 C35 C36 -0.5(6) . . . . ?
C34 C35 C36 C31 -0.1(6) . . . . ?
C36 C31 C32 C33 -0.6(6) . . . . ?
C37 C38 C39 C40 176.4(5) . . . . ?
C37 C38 C43 C42 -176.9(4) . . . . ?
C38 C37 N3 C5 102.7(4) . . . . ?
C38 C37 N3 C30 -60.3(4) . . . . ?
C38 C39 C40 C41 0.7(9) . . . . ?
C39 C38 C43 C42 0.3(7) . . . . ?
C39 C40 C41 C42 -0.1(10) . . . . ?
C40 C41 C42 C43 -0.4(10) . . . . ?
C41 C42 C43 C38 0.2(8) . . . . ?
C43 C38 C39 C40 -0.8(7) . . . . ?
C49 C50 C51 C52 -0.9(6) . . . . ?
C49 C50 C58 C59 -104.9(4) . . . . ?
C49 C50 C58 C60 131.7(4) . . . . ?
C49 C54 C55 C56 -114.8(4) . . . . ?
C49 C54 C55 C57 123.2(4) . . . . ?
C50 C49 C54 C53 0.9(5) . . . . ?
C50 C49 C54 C55 180.0(3) . . . . ?
C50 C49 N4 Lu2 -97.1(4) . . . . ?
C50 C49 N4 C48 110.5(4) . . . . ?
C50 C51 C52 C53 1.0(7) . . . . ?
C51 C50 C58 C59 73.6(5) . . . . ?
C51 C50 C58 C60 -49.7(5) . . . . ?
C51 C52 C53 C54 -0.2(7) . . . . ?
C52 C53 C54 C49 -0.8(6) . . . . ?
C52 C53 C54 C55 -179.9(4) . . . . ?
C53 C54 C55 C56 64.2(5) . . . . ?
C53 C54 C55 C57 -57.7(5) . . . . ?
C54 C49 C50 C51 -0.1(5) . . . . ?
C54 C49 C50 C58 178.5(3) . . . . ?
C54 C49 N4 Lu2 76.3(4) . . . . ?
C54 C49 N4 C48 -76.0(5) . . . . ?
C58 C50 C51 C52 -179.5(4) . . . . ?
C61 C62 C63 C64 1.0(6) . . . . ?
C61 C62 C70 C71 162.7(4) . . . . ?
C61 C62 C70 C72 -75.4(5) . . . . ?
C61 C66 C67 C68 120.5(4) . . . . ?
C61 C66 C67 C69 -117.5(4) . . . . ?
C62 C61 C66 C65 2.3(5) . . . . ?
C62 C61 C66 C67 -177.1(3) . . . . ?
C62 C61 N5 Lu2 88.4(4) . . . . ?
C62 C61 N5 C48 -56.4(5) . . . . ?
C62 C63 C64 C65 0.3(6) . . . . ?
C63 C62 C70 C71 -23.2(5) . . . . ?
C63 C62 C70 C72 98.6(4) . . . . ?
C63 C64 C65 C66 -0.2(6) . . . . ?
C64 C65 C66 C61 -1.1(5) . . . . ?
C64 C65 C66 C67 178.4(3) . . . . ?
C65 C66 C67 C68 -58.9(4) . . . . ?
C65 C66 C67 C69 63.0(4) . . . . ?
C66 C61 C62 C63 -2.3(5) . . . . ?
C66 C61 C62 C70 171.8(3) . . . . ?
C66 C61 N5 Lu2 -85.6(4) . . . . ?
C66 C61 N5 C48 129.6(3) . . . . ?
C70 C62 C63 C64 -173.2(4) . . . . ?
C73 C74 C75 C76 178.0(4) . . . . ?
C73 C74 C79 C78 -179.2(4) . . . . ?
C74 C73 N6 C48 -131.0(4) . . . . ?
C74 C73 N6 C80 60.8(5) . . . . ?
C74 C75 C76 C77 -0.2(8) . . . . ?
C75 C74 C79 C78 -0.3(7) . . . . ?
C75 C76 C77 C78 2.7(9) . . . . ?
C76 C77 C78 C79 -3.8(9) . . . . ?
C77 C78 C79 C74 2.6(8) . . . . ?
C79 C74 C75 C76 -0.9(7) . . . . ?
C80 C81 C82 C83 175.4(4) . . . . ?
C80 C81 C86 C85 -177.4(4) . . . . ?
C81 C80 N6 C48 -99.6(4) . . . . ?
C81 C80 N6 C73 68.9(4) . . . . ?
C81 C82 C83 C84 1.5(7) . . . . ?
C82 C81 C86 C85 -0.7(6) . . . . ?
C82 C83 C84 C85 0.2(8) . . . . ?
C83 C84 C85 C86 -2.2(8) . . . . ?
C84 C85 C86 C81 2.4(7) . . . . ?
C86 C81 C82 C83 -1.3(6) . . . . ?
C87 C88 C89 C90 179.6(6) . . . . ?
C87 C88 C93 C92 -179.8(6) . . . . ?
C88 C89 C90 C91 -1.1(10) . . . . ?
C89 C88 C93 C92 -2.4(9) . . . . ?
C89 C90 C91 C92 0.0(10) . . . . ?
C90 C91 C92 C93 -0.1(9) . . . . ?
C91 C92 C93 C88 1.3(9) . . . . ?
C93 C88 C89 C90 2.2(10) . . . . ?
N1 C5 N2 Lu1 -8.9(3) . . . . ?
N1 C5 N2 C18 -179.0(3) . . . . ?
N1 C5 N3 C30 -174.1(3) . . . . ?
N1 C5 N3 C37 24.5(4) . . . . ?
N1 C6 C7 C8 178.8(3) . . . . ?
N1 C6 C7 C15 3.3(5) . . . . ?
N1 C6 C11 C10 -178.3(3) . . . . ?
N1 C6 C11 C12 3.7(5) . . . . ?
N2 C5 N1 Lu1 8.9(3) . . . . ?
N2 C5 N1 C6 -152.7(3) . . . . ?
N2 C5 N3 C30 7.3(5) . . . . ?
N2 C5 N3 C37 -154.1(3) . . . . ?
N2 C18 C19 C20 -176.8(3) . . . . ?
N2 C18 C19 C27 5.7(6) . . . . ?
N2 C18 C23 C22 177.5(3) . . . . ?
N2 C18 C23 C24 -0.8(5) . . . . ?
N3 C5 N1 Lu1 -169.8(3) . . . . ?
N3 C5 N1 C6 28.5(5) . . . . ?
N3 C5 N2 Lu1 169.8(3) . . . . ?
N3 C5 N2 C18 -0.3(5) . . . . ?
N3 C30 C31 C32 -59.5(4) . . . . ?
N3 C30 C31 C36 121.8(4) . . . . ?
N3 C37 C38 C39 123.2(4) . . . . ?
N3 C37 C38 C43 -59.6(5) . . . . ?
N4 C48 N5 Lu2 -10.6(3) . . . . ?
N4 C48 N5 C61 144.9(3) . . . . ?
N4 C48 N6 C73 -17.8(6) . . . . ?
N4 C48 N6 C80 149.7(4) . . . . ?
N4 C49 C50 C51 173.6(3) . . . . ?
N4 C49 C50 C58 -7.9(5) . . . . ?
N4 C49 C54 C53 -172.3(3) . . . . ?
N4 C49 C54 C55 6.7(6) . . . . ?
N5 C48 N4 Lu2 10.3(3) . . . . ?
N5 C48 N4 C49 170.5(3) . . . . ?
N5 C48 N6 C73 163.9(4) . . . . ?
N5 C48 N6 C80 -28.6(5) . . . . ?
N5 C61 C62 C63 -176.3(3) . . . . ?
N5 C61 C62 C70 -2.3(5) . . . . ?
N5 C61 C66 C65 176.4(3) . . . . ?
N5 C61 C66 C67 -3.0(5) . . . . ?
N6 C48 N4 Lu2 -168.1(3) . . . . ?
N6 C48 N4 C49 -7.9(6) . . . . ?
N6 C48 N5 Lu2 167.9(3) . . . . ?
N6 C48 N5 C61 -36.5(5) . . . . ?
N6 C73 C74 C75 29.5(6) . . . . ?
N6 C73 C74 C79 -151.7(4) . . . . ?
N6 C80 C81 C82 84.4(4) . . . . ?
N6 C80 C81 C86 -99.0(4) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.920
-1 1 0 2.257
0 1 0 1.062
1 1 0 2.129
-1 -3 1 3.858
-1 -2 1 3.072
0 -2 1 2.363
0 -1 1 1.457
0 0 1 0.960
1 0 1 1.969
0 1 1 1.406
1 1 1 2.156
-1 3 1 4.017
0 0 2 1.921
1 0 2 2.432
0 1 2 2.161
0 2 2 2.813
0 3 2 3.663
2 0 3 4.322
2 0 4 4.868

_platon_squeeze_details          
;
TITL mo_210823b_a.res in P-1
CELL   10.8568   19.2449   21.6617     87.10     78.39     85.54
SPGR P-1
# Solvent Accessible Volume =       453
# Electrons Found in S.A.V. =        87
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.592 0.501 0.460 !       3.76 eA-3
C102 0.173 0.594 0.405 !       3.04 eA-3
C103 0.249 0.531 0.396 !       2.60 eA-3
C104 0.471 0.499 0.482 !       2.29 eA-3
C105 0.324 0.500 0.497 !       2.28 eA-3
C106 0.386 0.513 0.425 !       2.28 eA-3
C107 0.502 0.501 0.421 !       2.15 eA-3
C108 0.107 0.604 0.459 !       1.97 eA-3
C109 0.328 0.531 0.332 !       1.95 eA-3
C110 0.044 0.548 0.493 !       1.86 eA-3
C111 0.219 0.469 0.403 !       1.82 eA-3
C112 0.110 0.563 0.457 !       1.79 eA-3
C113 0.285 0.580 0.350 !       1.68 eA-3
C114 0.080 0.489 0.483 !       1.42 eA-3
C115 0.172 0.480 0.435 !       1.26 eA-3
Q116 0.505 0.858 0.104 !       1.24 eA-3
C117 0.143 0.440 0.457 !       1.18 eA-3
Q118 0.437 0.816 0.082 !       1.17 eA-3
Q119 0.636 0.999 0.397 !       1.10 eA-3
C120 0.159 0.595 0.485 !       1.01 eA-3
Q121 0.339 0.764 0.182 !       1.01 eA-3
C122 0.813 0.409 0.480 !       0.98 eA-3
Q123 0.485 0.864 0.166 !       0.96 eA-3
Q124 0.763 0.958 0.278 !       0.90 eA-3
Q125 0.143 0.377 0.077 !       0.80 eA-3
C126 0.779 0.469 0.493 !       0.77 eA-3
C127 0.880 0.441 0.480 !       0.77 eA-3
C128 0.793 0.505 0.481 !       0.76 eA-3
C129 0.276 0.624 0.371 !       0.72 eA-3
Q130 0.794 0.449 0.381 !       0.71 eA-3
C131 0.985 0.361 0.499 !       0.70 eA-3
Q132 0.750 0.894 0.427 !       0.70 eA-3
Q133 0.469 0.031 0.052 !       0.69 eA-3
Q134 0.535 0.968 0.468 !       0.68 eA-3
Q135 0.392 0.578 0.337 !       0.68 eA-3
Q136 0.483 0.064 0.431 !       0.67 eA-3
Q137 0.377 0.809 0.202 !       0.64 eA-3
Q138 0.592 1.000 0.461 !       0.63 eA-3
Q139 0.606 0.031 0.029 !       0.63 eA-3
Q140 0.575 0.012 0.043 !       0.63 eA-3
Q141 0.654 0.375 0.040 !       0.63 eA-3
Q142 0.933 0.457 0.107 !       0.63 eA-3
Q143 0.436 0.921 0.008 !       0.63 eA-3
C144 0.627 0.452 0.508 !       0.62 eA-3
Q145 0.965 0.409 0.229 !       0.62 eA-3
Q146 0.580 0.907 0.194 !       0.61 eA-3
C147 0.152 0.659 0.427 !       0.61 eA-3
Q148 0.981 0.686 0.105 !       0.61 eA-3
Q149 0.058 0.499 0.063 !       0.60 eA-3
Q150 0.475 0.035 0.478 !       0.60 eA-3
Q151 0.845 0.580 0.032 !       0.59 eA-3
Q152 0.373 0.814 0.404 !       0.59 eA-3
C153 0.707 0.423 0.502 !       0.57 eA-3
Q154 0.610 0.159 0.412 !       0.56 eA-3
C155 0.645 0.502 0.411 !       0.56 eA-3
C156 0.283 0.566 0.307 !       0.56 eA-3
C157 0.203 0.639 0.377 !       0.56 eA-3
Q158 0.331 0.999 0.015 !       0.55 eA-3
Q159 0.970 0.439 0.452 !       0.55 eA-3
C160 0.034 0.609 0.441 !       0.55 eA-3
Q161 0.032 0.475 0.030 !       0.55 eA-3
Q162 0.997 0.689 0.479 !       0.55 eA-3
Q163 0.767 0.390 0.174 !       0.55 eA-3
Q164 0.313 0.622 0.422 !       0.54 eA-3
Q165 0.580 0.889 0.415 !       0.54 eA-3
Q166 0.857 0.373 0.149 !       0.54 eA-3
Q167 0.454 0.473 0.420 !       0.54 eA-3
Q168 0.409 0.984 0.017 !       0.53 eA-3
Q169 0.389 0.092 0.417 !       0.53 eA-3
Q170 0.968 0.423 0.079 !       0.53 eA-3
Q171 0.252 0.998 0.261 !       0.52 eA-3
Q172 0.810 1.002 0.169 !       0.52 eA-3
Q173 0.440 0.108 0.448 !       0.52 eA-3
Q174 0.861 0.546 0.046 !       0.52 eA-3
C175 0.717 0.533 0.447 !       0.52 eA-3
C176 0.248 0.611 0.317 !       0.51 eA-3
Q177 0.561 0.031 0.268 !       0.51 eA-3
Q178 0.596 0.890 0.344 !       0.51 eA-3
Q179 0.623 0.082 0.099 !       0.51 eA-3
Q180 0.723 0.139 0.132 !       0.51 eA-3
Q181 0.500 1.000 0.000 !       0.51 eA-3
Q182 0.451 0.608 0.339 !       0.51 eA-3
Q183 0.828 0.593 0.079 !       0.51 eA-3
C184 0.123 0.390 0.457 !       0.50 eA-3
Q185 0.215 0.816 0.353 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.026 0.500 0.500 453 87 ' '

_platon_squeeze_void_probe_radius 1.20

_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_211202d_a
_database_code_depnum_ccdc_archive 'CCDC 2259608'
loop_
_audit_author_name
_audit_author_address
Jone
;Fudan University
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2024-01-30 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            'C102 H153 Al4 N10 Y2'
_chemical_formula_weight         1805.07

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'
Al Al 0.1771 0.1873 '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'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   21.3577(8)
_cell_length_b                   11.1948(4)
_cell_length_c                   21.4820(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.068(2)
_cell_angle_gamma                90
_cell_volume                     5136.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      59.20

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             1930
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.460
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_T_max  0.752
_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            76031
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_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         3.879
_diffrn_reflns_theta_max         58.996
_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 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             22242
_reflns_number_gt                18065
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.979

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_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          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1262P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.08(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         22242
_refine_ls_number_parameters     1116
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1910
_refine_ls_wR_factor_gt          0.1773
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.003
_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
Y2 Y 0.50320(2) 0.44002(5) 0.79773(2) 0.03289(15) Uani 1 1 d . . . . .
Y1 Y 1.00325(2) 0.55960(5) 0.70232(2) 0.03238(15) Uani 1 1 d . . . . .
Al3 Al 0.58459(12) 0.2466(2) 0.81150(12) 0.0537(6) Uani 1 1 d . . . . .
Al2 Al 1.08449(12) 0.7526(2) 0.68847(12) 0.0546(6) Uani 1 1 d . . . . .
Al1 Al 0.99487(13) 0.4429(3) 0.57408(12) 0.0574(6) Uani 1 1 d . . . . .
Al4 Al 0.49478(13) 0.5563(3) 0.92599(12) 0.0575(6) Uani 1 1 d . . . . .
C1 C 1.0476(5) 0.6873(9) 0.6060(4) 0.060(2) Uani 1 1 d D . . . .
H1A H 1.045(4) 0.771(2) 0.593(3) 0.071 Uiso 1 1 d D U . . .
H1B H 1.070(4) 0.641(5) 0.574(3) 0.071 Uiso 1 1 d D U . . .
C2 C 0.9861(4) 0.6214(8) 0.5930(4) 0.0548(19) Uani 1 1 d D . . . .
H2A H 0.971(3) 0.629(9) 0.5500(10) 0.066 Uiso 1 1 d D U . . .
H2B H 0.954(2) 0.651(8) 0.622(2) 0.066 Uiso 1 1 d D U . . .
C3 C 1.0272(4) 0.3560(7) 0.6550(4) 0.0498(17) Uani 1 1 d . . . . .
H3A H 1.063223 0.398658 0.673688 0.060 Uiso 1 1 calc R U . . .
H3B H 0.993541 0.348495 0.686476 0.060 Uiso 1 1 calc R U . . .
C4 C 1.0465(6) 0.2344(9) 0.6297(6) 0.084(3) Uani 1 1 d . . . . .
H4A H 1.084723 0.242920 0.604902 0.127 Uiso 1 1 calc R U . . .
H4B H 1.012871 0.202453 0.603439 0.127 Uiso 1 1 calc R U . . .
H4C H 1.054298 0.179576 0.664407 0.127 Uiso 1 1 calc R U . . .
C5 C 0.8795(6) 0.4563(15) 0.4995(7) 0.107(5) Uani 1 1 d . . . . .
H5A H 0.908286 0.464483 0.464239 0.161 Uiso 1 1 calc R U . . .
H5B H 0.868905 0.535612 0.515601 0.161 Uiso 1 1 calc R U . . .
H5C H 0.841238 0.415794 0.485663 0.161 Uiso 1 1 calc R U . . .
C6 C 0.9110(6) 0.3823(12) 0.5512(5) 0.080(3) Uani 1 1 d . . . . .
H6A H 0.914907 0.298468 0.537025 0.096 Uiso 1 1 calc R U . . .
H6B H 0.883933 0.382984 0.588531 0.096 Uiso 1 1 calc R U . . .
C7 C 1.0678(9) 0.5194(11) 0.4615(5) 0.112(5) Uani 1 1 d D . . . .
H7A H 1.037786 0.496617 0.429079 0.168 Uiso 1 1 calc R U . . .
H7B H 1.109921 0.523649 0.443584 0.168 Uiso 1 1 calc R U . . .
H7C H 1.056316 0.597704 0.478449 0.168 Uiso 1 1 calc R U . . .
C8 C 1.0668(7) 0.4265(9) 0.5136(4) 0.089(4) Uani 1 1 d D . . . .
H8A H 1.106619 0.432101 0.537093 0.107 Uiso 1 1 calc R U . . .
H8B H 1.065026 0.346017 0.494549 0.107 Uiso 1 1 calc R U . . .
C9 C 1.1704(6) 0.9403(10) 0.7380(5) 0.090(3) Uani 1 1 d D . . . .
H9A H 1.199617 1.004309 0.726822 0.136 Uiso 1 1 calc R U . . .
H9B H 1.191877 0.881934 0.764542 0.136 Uiso 1 1 calc R U . . .
H9C H 1.134751 0.974138 0.760562 0.136 Uiso 1 1 calc R U . . .
C010 C 0.5900(4) 0.6422(10) 0.5808(4) 0.065(3) Uani 1 1 d . . . . .
H010 H 0.606248 0.720107 0.573999 0.078 Uiso 1 1 calc R U . . .
C10 C 1.1472(5) 0.8785(10) 0.6789(5) 0.081(3) Uani 1 1 d D . . . .
H10A H 1.183861 0.843722 0.657393 0.098 Uiso 1 1 calc R U . . .
H10B H 1.129480 0.940482 0.651056 0.098 Uiso 1 1 calc R U . . .
C011 C 0.5046(4) 0.1958(8) 0.7678(5) 0.055(2) Uani 1 1 d . . . . .
H01A H 0.476015 0.264923 0.763780 0.066 Uiso 1 1 calc R U . . .
H01B H 0.514455 0.166142 0.725471 0.066 Uiso 1 1 calc R U . . .
C11 C 1.1717(4) 0.5492(10) 0.6952(5) 0.073(3) Uani 1 1 d D . . . .
H11A H 1.196897 0.494599 0.720674 0.109 Uiso 1 1 calc R U . . .
H11B H 1.198606 0.612433 0.678532 0.109 Uiso 1 1 calc R U . . .
H11C H 1.152563 0.504873 0.660803 0.109 Uiso 1 1 calc R U . . .
C012 C 0.6465(5) 0.1204(10) 0.8205(6) 0.078(3) Uani 1 1 d . . . . .
H01C H 0.682950 0.154355 0.842781 0.093 Uiso 1 1 calc R U . . .
H01D H 0.628294 0.058107 0.847707 0.093 Uiso 1 1 calc R U . . .
C12 C 1.1204(3) 0.6048(8) 0.7354(4) 0.0528(18) Uani 1 1 d D . . . .
H12A H 1.137884 0.629665 0.776073 0.063 Uiso 1 1 calc R U . . .
H12B H 1.086728 0.545839 0.742962 0.063 Uiso 1 1 calc R U . . .
C13 C 1.0050(4) 0.8026(8) 0.7319(5) 0.056(2) Uani 1 1 d . . . . .
H13A H 0.976068 0.733741 0.735032 0.067 Uiso 1 1 calc R U . . .
H13B H 1.014689 0.830527 0.774604 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9743(7) 0.9025(9) 0.6952(7) 0.094(4) Uani 1 1 d . . . . .
H14A H 0.958992 0.871116 0.655343 0.140 Uiso 1 1 calc R U . . .
H14B H 1.004914 0.965902 0.687418 0.140 Uiso 1 1 calc R U . . .
H14C H 0.939023 0.934986 0.718941 0.140 Uiso 1 1 calc R U . . .
C15 C 0.9214(3) 0.5172(5) 0.8028(3) 0.0303(12) Uani 1 1 d . . . . .
C16 C 0.8465(3) 0.5025(6) 0.7145(3) 0.0338(13) Uani 1 1 d . . . . .
C017 C 0.2734(5) 0.2095(9) 0.7859(6) 0.075(3) Uani 1 1 d . . . . .
H01E H 0.234624 0.212761 0.810217 0.112 Uiso 1 1 calc R U . . .
H01F H 0.286612 0.126164 0.781267 0.112 Uiso 1 1 calc R U . . .
H01G H 0.266025 0.244320 0.744644 0.112 Uiso 1 1 calc R U . . .
C17 C 0.8288(3) 0.3806(6) 0.7118(3) 0.0398(14) Uani 1 1 d . . . . .
C18 C 0.7751(4) 0.3481(8) 0.6780(4) 0.0543(19) Uani 1 1 d . . . . .
H18 H 0.762790 0.266580 0.676905 0.065 Uiso 1 1 calc R U . . .
C19 C 0.7405(4) 0.4306(9) 0.6469(4) 0.060(2) Uani 1 1 d . . . . .
H19 H 0.703940 0.406858 0.624926 0.072 Uiso 1 1 calc R U . . .
C20 C 0.7583(3) 0.5476(9) 0.6474(4) 0.0544(19) Uani 1 1 d . . . . .
H20 H 0.734391 0.604213 0.624613 0.065 Uiso 1 1 calc R U . . .
C21 C 0.8108(3) 0.5862(6) 0.6807(3) 0.0394(15) Uani 1 1 d . . . . .
C021 C 0.5243(4) 0.2833(9) 0.6091(4) 0.060(2) Uani 1 1 d . . . . .
H021 H 0.495857 0.278327 0.645914 0.072 Uiso 1 1 calc R U . . .
C22 C 0.8247(4) 0.7194(7) 0.6805(4) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.865338 0.732857 0.702489 0.067 Uiso 1 1 calc R U . . .
C23 C 0.7741(5) 0.7901(9) 0.7139(5) 0.072(3) Uani 1 1 d . . . . .
H23A H 0.733723 0.776670 0.693308 0.108 Uiso 1 1 calc R U . . .
H23B H 0.784424 0.875342 0.712465 0.108 Uiso 1 1 calc R U . . .
H23C H 0.771568 0.763869 0.757302 0.108 Uiso 1 1 calc R U . . .
C24 C 0.8311(5) 0.7655(10) 0.6124(6) 0.080(3) Uani 1 1 d . . . . .
H24A H 0.862975 0.718613 0.590568 0.120 Uiso 1 1 calc R U . . .
H24B H 0.843483 0.849821 0.612884 0.120 Uiso 1 1 calc R U . . .
H24C H 0.790833 0.757241 0.590866 0.120 Uiso 1 1 calc R U . . .
C25 C 0.8655(4) 0.2813(6) 0.7448(4) 0.0490(17) Uani 1 1 d . . . . .
H25 H 0.903926 0.317528 0.763498 0.059 Uiso 1 1 calc R U . . .
C026 C 0.4898(6) 0.2328(13) 0.5521(5) 0.086(4) Uani 1 1 d . . . . .
H02A H 0.446493 0.261730 0.551954 0.129 Uiso 1 1 calc R U . . .
H02B H 0.489959 0.145351 0.554003 0.129 Uiso 1 1 calc R U . . .
H02C H 0.510932 0.259132 0.514039 0.129 Uiso 1 1 calc R U . . .
C26 C 0.8861(6) 0.1842(10) 0.6981(6) 0.086(3) Uani 1 1 d . . . . .
H26A H 0.849344 0.139352 0.683956 0.129 Uiso 1 1 calc R U . . .
H26B H 0.915615 0.129694 0.718433 0.129 Uiso 1 1 calc R U . . .
H26C H 0.906431 0.222019 0.662284 0.129 Uiso 1 1 calc R U . . .
C27 C 0.8267(5) 0.2276(9) 0.7970(5) 0.070(2) Uani 1 1 d . . . . .
H27A H 0.820323 0.287510 0.829661 0.104 Uiso 1 1 calc R U . . .
H27B H 0.848803 0.158528 0.814527 0.104 Uiso 1 1 calc R U . . .
H27C H 0.786041 0.201953 0.780629 0.104 Uiso 1 1 calc R U . . .
C28 C 1.0238(3) 0.4919(7) 0.8603(3) 0.0383(14) Uani 1 1 d . . . . .
C028 C 0.4735(6) 0.0979(9) 0.8054(7) 0.089(4) Uani 1 1 d . . . . .
H02D H 0.456058 0.131957 0.843622 0.134 Uiso 1 1 calc R U . . .
H02E H 0.504565 0.036746 0.816072 0.134 Uiso 1 1 calc R U . . .
H02F H 0.439858 0.061703 0.780754 0.134 Uiso 1 1 calc R U . . .
C29 C 1.0484(3) 0.3761(8) 0.8707(4) 0.0498(18) Uani 1 1 d . . . . .
C30 C 1.0901(4) 0.3583(10) 0.9189(4) 0.063(3) Uani 1 1 d . . . . .
H30 H 1.106220 0.280305 0.925635 0.076 Uiso 1 1 calc R U . . .
C030 C 0.5273(4) 0.6419(7) 0.8455(4) 0.0539(19) Uani 1 1 d . . . . .
H03A H 0.563747 0.599399 0.827580 0.065 Uiso 1 1 calc R U . . .
H03B H 0.493954 0.647641 0.813562 0.065 Uiso 1 1 calc R U . . .
C31 C 1.1091(4) 0.4487(12) 0.9573(4) 0.073(3) Uani 1 1 d . . . . .
H31 H 1.137549 0.433626 0.990388 0.087 Uiso 1 1 calc R U . . .
C031 C 0.6707(4) 0.4520(11) 0.8040(5) 0.069(3) Uani 1 1 d . . . . .
H03C H 0.651292 0.509797 0.832301 0.103 Uiso 1 1 calc R U . . .
H03D H 0.700205 0.493392 0.776576 0.103 Uiso 1 1 calc R U . . .
H03E H 0.693074 0.391390 0.828278 0.103 Uiso 1 1 calc R U . . .
C32 C 1.0862(4) 0.5623(12) 0.9469(4) 0.069(3) Uani 1 1 d . . . . .
H32 H 1.099375 0.625010 0.973707 0.083 Uiso 1 1 calc R U . . .
C032 C 0.3862(6) 0.8135(10) 0.8019(6) 0.084(3) Uani 1 1 d . . . . .
H03F H 0.349064 0.853691 0.818690 0.126 Uiso 1 1 calc R U . . .
H03G H 0.412803 0.872142 0.780798 0.126 Uiso 1 1 calc R U . . .
H03H H 0.409650 0.776361 0.836007 0.126 Uiso 1 1 calc R U . . .
C33 C 1.0444(3) 0.5888(8) 0.8985(3) 0.0481(18) Uani 1 1 d . . . . .
C34 C 1.0241(4) 0.7160(9) 0.8900(4) 0.059(2) Uani 1 1 d . . . . .
H34 H 0.995560 0.720901 0.853091 0.070 Uiso 1 1 calc R U . . .
C034 C 0.4116(5) 0.6185(11) 0.9490(5) 0.078(3) Uani 1 1 d . . . . .
H03I H 0.416129 0.701808 0.963742 0.093 Uiso 1 1 calc R U . . .
H03J H 0.384599 0.619654 0.911469 0.093 Uiso 1 1 calc R U . . .
C35 C 0.9895(5) 0.7665(13) 0.9478(5) 0.087(4) Uani 1 1 d . . . . .
H35A H 0.949282 0.725405 0.952663 0.130 Uiso 1 1 calc R U . . .
H35B H 0.982210 0.852203 0.942132 0.130 Uiso 1 1 calc R U . . .
H35C H 1.015189 0.753594 0.984995 0.130 Uiso 1 1 calc R U . . .
C035 C 0.4859(4) 0.3782(9) 0.9066(4) 0.056(2) Uani 1 1 d D . . . .
H03K H 0.473(3) 0.359(8) 0.9491(11) 0.068 Uiso 1 1 d D U . . .
H03L H 0.456(3) 0.346(8) 0.877(2) 0.068 Uiso 1 1 d D U . . .
C36 C 1.0808(5) 0.7981(11) 0.8790(6) 0.078(3) Uani 1 1 d . . . . .
H36A H 1.111825 0.785247 0.911931 0.117 Uiso 1 1 calc R U . . .
H36B H 1.067102 0.881673 0.879512 0.117 Uiso 1 1 calc R U . . .
H36C H 1.099540 0.779712 0.838485 0.117 Uiso 1 1 calc R U . . .
C37 C 1.0305(4) 0.2709(8) 0.8301(4) 0.060(2) Uani 1 1 d . . . . .
H37 H 1.001575 0.300713 0.796955 0.072 Uiso 1 1 calc R U . . .
C38 C 0.9967(6) 0.1727(12) 0.8658(7) 0.094(4) Uani 1 1 d . . . . .
H38A H 1.022205 0.148131 0.901526 0.140 Uiso 1 1 calc R U . . .
H38B H 0.989875 0.104059 0.838329 0.140 Uiso 1 1 calc R U . . .
H38C H 0.956241 0.202786 0.880533 0.140 Uiso 1 1 calc R U . . .
C038 C 0.4976(6) 0.8276(12) 0.6341(7) 0.091(4) Uani 1 1 d . . . . .
H138 H 0.525719 0.858878 0.601997 0.137 Uiso 1 1 calc R U . . .
H139 H 0.486354 0.891922 0.662955 0.137 Uiso 1 1 calc R U . . .
H03M H 0.459591 0.796106 0.614461 0.137 Uiso 1 1 calc R U . . .
C39 C 1.0885(6) 0.2188(12) 0.7982(6) 0.091(4) Uani 1 1 d . . . . .
H39A H 1.107732 0.279944 0.771676 0.137 Uiso 1 1 calc R U . . .
H39B H 1.076257 0.150226 0.772561 0.137 Uiso 1 1 calc R U . . .
H39C H 1.118740 0.192974 0.829791 0.137 Uiso 1 1 calc R U . . .
C40 C 0.8174(3) 0.5588(6) 0.8475(3) 0.0371(13) Uani 1 1 d . . . . .
H40A H 0.788399 0.508497 0.872038 0.045 Uiso 1 1 calc R U . . .
H40B H 0.803855 0.554500 0.803423 0.045 Uiso 1 1 calc R U . . .
C41 C 0.8108(3) 0.6876(7) 0.8694(3) 0.0431(15) Uani 1 1 d . . . . .
C42 C 0.7567(4) 0.7203(8) 0.9004(5) 0.063(2) Uani 1 1 d . . . . .
H42 H 0.726430 0.661813 0.911398 0.075 Uiso 1 1 calc R U . . .
C43 C 0.7470(6) 0.8425(10) 0.9156(5) 0.082(3) Uani 1 1 d . . . . .
H43 H 0.710287 0.865988 0.937343 0.098 Uiso 1 1 calc R U . . .
C44 C 0.7908(6) 0.9271(9) 0.8988(5) 0.076(3) Uani 1 1 d . . . . .
H44 H 0.784108 1.009156 0.907983 0.092 Uiso 1 1 calc R U . . .
C45 C 0.8432(5) 0.8920(9) 0.8693(5) 0.073(3) Uani 1 1 d . . . . .
H45 H 0.873505 0.950256 0.858176 0.088 Uiso 1 1 calc R U . . .
C46 C 0.8541(4) 0.7738(7) 0.8548(4) 0.0517(18) Uani 1 1 d . . . . .
H46 H 0.891852 0.751882 0.834407 0.062 Uiso 1 1 calc R U . . .
C47 C 0.9013(3) 0.4737(9) 0.9148(4) 0.056(2) Uani 1 1 d . . . . .
H47A H 0.924089 0.541921 0.933362 0.068 Uiso 1 1 calc R U . . .
H47B H 0.931273 0.406698 0.910808 0.068 Uiso 1 1 calc R U . . .
C48 C 0.8499(3) 0.4366(8) 0.9589(3) 0.0476(16) Uani 1 1 d . . . . .
C49 C 0.8274(4) 0.3208(10) 0.9566(4) 0.064(2) Uani 1 1 d . . . . .
H49 H 0.844829 0.266221 0.927549 0.076 Uiso 1 1 calc R U . . .
C50 C 0.7798(5) 0.2826(13) 0.9960(6) 0.094(4) Uani 1 1 d . . . . .
H50 H 0.765079 0.202614 0.993808 0.113 Uiso 1 1 calc R U . . .
C51 C 0.7551(5) 0.3586(15) 1.0366(7) 0.103(5) Uani 1 1 d . . . . .
H51 H 0.721585 0.333724 1.062557 0.123 Uiso 1 1 calc R U . . .
C52 C 0.7783(7) 0.4746(15) 1.0412(6) 0.115(6) Uani 1 1 d . . . . .
H52 H 0.761339 0.527438 1.071367 0.137 Uiso 1 1 calc R U . . .
C53 C 0.8259(5) 0.5141(10) 1.0020(4) 0.072(3) Uani 1 1 d . . . . .
H53 H 0.841534 0.593286 1.005185 0.086 Uiso 1 1 calc R U . . .
C03A C 0.5478(5) 0.3122(9) 0.8942(4) 0.061(2) Uani 1 1 d D . . . .
H03N H 0.550(4) 0.245(4) 0.923(3) 0.074 Uiso 1 1 d D U . . .
H03O H 0.580(3) 0.372(5) 0.905(4) 0.074 Uiso 1 1 d D U . . .
C02B C 0.6085(4) 0.5506(12) 0.5425(4) 0.073(3) Uani 1 1 d . . . . .
H02G H 0.636723 0.565601 0.509238 0.087 Uiso 1 1 calc R U . . .
C00C C 0.3104(3) 0.3127(7) 0.6307(3) 0.0441(15) Uani 1 1 d . . . . .
C01C C 0.4011(3) 0.5259(10) 0.5849(4) 0.058(2) Uani 1 1 d . . . . .
H01H H 0.423570 0.457308 0.566280 0.070 Uiso 1 1 calc R U . . .
H01I H 0.431274 0.592676 0.588484 0.070 Uiso 1 1 calc R U . . .
C01E C 0.2567(4) 0.2790(8) 0.5994(4) 0.061(2) Uani 1 1 d . . . . .
H01J H 0.226448 0.337490 0.588318 0.073 Uiso 1 1 calc R U . . .
C02F C 0.3270(4) 0.6795(10) 0.5432(5) 0.066(2) Uani 1 1 d . . . . .
H02H H 0.345379 0.733955 0.571767 0.079 Uiso 1 1 calc R U . . .
C02G C 0.5879(6) 0.7800(13) 0.7024(6) 0.095(4) Uani 1 1 d . . . . .
H02I H 0.604070 0.722164 0.732672 0.143 Uiso 1 1 calc R U . . .
H02J H 0.576239 0.853841 0.723959 0.143 Uiso 1 1 calc R U . . .
H02K H 0.620380 0.797450 0.671474 0.143 Uiso 1 1 calc R U . . .
C01H C 0.2901(5) 0.0750(9) 0.6006(5) 0.076(3) Uani 1 1 d . . . . .
H01K H 0.282986 -0.006606 0.590798 0.092 Uiso 1 1 calc R U . . .
C02H C 0.5443(3) 0.4099(8) 0.6011(3) 0.0500(18) Uani 1 1 d . . . . .
C01I C 0.5858(4) 0.4357(12) 0.5527(4) 0.067(3) Uani 1 1 d . . . . .
H01L H 0.598936 0.372910 0.525973 0.080 Uiso 1 1 calc R U . . .
C01J C 0.2581(3) 0.4515(9) 0.8525(4) 0.0538(19) Uani 1 1 d . . . . .
H01M H 0.234507 0.394965 0.875567 0.065 Uiso 1 1 calc R U . . .
C01K C 0.3268(5) 0.7719(9) 0.7031(5) 0.069(2) Uani 1 1 d . . . . .
H01N H 0.310038 0.707970 0.676737 0.104 Uiso 1 1 calc R U . . .
H01O H 0.353209 0.824789 0.677980 0.104 Uiso 1 1 calc R U . . .
H01P H 0.292154 0.817831 0.720941 0.104 Uiso 1 1 calc R U . . .
C02K C 0.5806(5) 0.2029(10) 0.6206(6) 0.076(3) Uani 1 1 d . . . . .
H02L H 0.567274 0.119195 0.620168 0.113 Uiso 1 1 calc R U . . .
H02M H 0.599073 0.221928 0.661243 0.113 Uiso 1 1 calc R U . . .
H02N H 0.611862 0.215933 0.587922 0.113 Uiso 1 1 calc R U . . .
C01M C 0.5457(7) 0.7639(9) 0.8694(6) 0.087(3) Uani 1 1 d . . . . .
H01Q H 0.573385 0.755041 0.905446 0.130 Uiso 1 1 calc R U . . .
H01R H 0.507987 0.807925 0.881648 0.130 Uiso 1 1 calc R U . . .
H01S H 0.567515 0.807924 0.836474 0.130 Uiso 1 1 calc R U . . .
C02M C 0.5667(7) 0.5708(10) 0.9874(4) 0.092(4) Uani 1 1 d D . . . .
H02O H 0.606588 0.562703 0.964365 0.110 Uiso 1 1 calc R U . . .
H02P H 0.565766 0.651712 1.005930 0.110 Uiso 1 1 calc R U . . .
C01N C 0.3431(6) 0.1065(8) 0.6306(6) 0.075(3) Uani 1 1 d . . . . .
H01T H 0.372734 0.046996 0.641715 0.090 Uiso 1 1 calc R U . . .
C02N C 0.2772(7) 0.5277(15) 0.4589(6) 0.114(6) Uani 1 1 d . . . . .
H02Q H 0.260063 0.475235 0.428581 0.137 Uiso 1 1 calc R U . . .
C00O C 0.3106(3) 0.4125(6) 0.8190(3) 0.0386(14) Uani 1 1 d . . . . .
C02O C 0.3792(7) 0.5438(14) 1.0002(7) 0.104(4) Uani 1 1 d . . . . .
H02R H 0.370190 0.463584 0.984175 0.156 Uiso 1 1 calc R U . . .
H02S H 0.339946 0.582630 1.012368 0.156 Uiso 1 1 calc R U . . .
H02T H 0.406846 0.537685 1.036471 0.156 Uiso 1 1 calc R U . . .
C00Q C 0.2465(5) 0.1584(11) 0.5840(6) 0.082(3) Uani 1 1 d . . . . .
H00Q H 0.209626 0.135294 0.562276 0.098 Uiso 1 1 calc R U . . .
C02Q C 0.6207(4) 0.3927(8) 0.7654(4) 0.0515(18) Uani 1 1 d . . . . .
H02U H 0.638736 0.366976 0.725120 0.062 Uiso 1 1 calc R U . . .
H02V H 0.586776 0.450572 0.756693 0.062 Uiso 1 1 calc R U . . .
C00S C 0.4213(3) 0.4823(5) 0.6971(3) 0.0308(12) Uani 1 1 d . . . . .
C00T C 0.5480(3) 0.6236(8) 0.6293(4) 0.0503(18) Uani 1 1 d . . . . .
C01T C 0.3248(6) 0.4882(11) 0.4983(4) 0.078(3) Uani 1 1 d . . . . .
H01U H 0.340048 0.408746 0.494940 0.093 Uiso 1 1 calc R U . . .
C01U C 0.5237(3) 0.5090(7) 0.6389(3) 0.0367(14) Uani 1 1 d . . . . .
C02U C 0.2554(6) 0.6403(17) 0.4640(7) 0.109(6) Uani 1 1 d . . . . .
H02W H 0.222270 0.665337 0.437524 0.131 Uiso 1 1 calc R U . . .
C00V C 0.3286(3) 0.6183(6) 0.7882(3) 0.0404(15) Uani 1 1 d . . . . .
C01V C 0.3304(5) 0.2325(10) 0.8872(5) 0.078(3) Uani 1 1 d . . . . .
H01V H 0.363331 0.276025 0.909434 0.117 Uiso 1 1 calc R U . . .
H01W H 0.340779 0.147260 0.886078 0.117 Uiso 1 1 calc R U . . .
H01X H 0.290353 0.243635 0.908686 0.117 Uiso 1 1 calc R U . . .
C00W C 0.3658(4) 0.7174(6) 0.7555(4) 0.0504(18) Uani 1 1 d . . . . .
H00W H 0.404248 0.681071 0.736827 0.060 Uiso 1 1 calc R U . . .
C01W C 0.5304(4) 0.7279(9) 0.6698(4) 0.062(2) Uani 1 1 d . . . . .
H01Y H 0.501070 0.698327 0.702560 0.075 Uiso 1 1 calc R U . . .
C01X C 0.2753(4) 0.6513(8) 0.8211(4) 0.0518(18) Uani 1 1 d . . . . .
H01Z H 0.262910 0.732780 0.821726 0.062 Uiso 1 1 calc R U . . .
C01Y C 0.6707(5) 0.0592(11) 0.7625(6) 0.086(3) Uani 1 1 d . . . . .
H01$ H 0.635345 0.034057 0.736570 0.129 Uiso 1 1 calc R U . . .
H01: H 0.695468 -0.010965 0.774407 0.129 Uiso 1 1 calc R U . . .
H01 H 0.697127 0.114811 0.739041 0.129 Uiso 1 1 calc R U . . .
C02Y C 0.2795(6) 0.7188(13) 0.5056(7) 0.091(4) Uani 1 1 d . . . . .
H02Y H 0.263966 0.798164 0.508511 0.109 Uiso 1 1 calc R U . . .
C00Z C 0.3251(4) 0.2809(7) 0.8197(4) 0.056(2) Uani 1 1 d . . . . .
H00Z H 0.365815 0.267334 0.797902 0.067 Uiso 1 1 calc R U . . .
C01Z C 0.2401(4) 0.5681(10) 0.8529(4) 0.060(2) Uani 1 1 d . . . . .
H0AA H 0.203538 0.591907 0.874829 0.072 Uiso 1 1 calc R U . . .
C02Z C 0.5657(10) 0.4788(12) 1.0399(6) 0.133(7) Uani 1 1 d D . . . .
H02$ H 0.529577 0.493575 1.066869 0.200 Uiso 1 1 calc R U . . .
H02: H 0.604340 0.485407 1.064391 0.200 Uiso 1 1 calc R U . . .
H02 H 0.562713 0.398315 1.022187 0.200 Uiso 1 1 calc R U . . .
N1 N 0.8802(2) 0.5080(5) 0.8523(2) 0.0338(11) Uani 1 1 d . . . . .
N2 N 0.9844(2) 0.5112(5) 0.8075(2) 0.0346(11) Uani 1 1 d . . . . .
N3 N 0.9042(2) 0.5385(5) 0.7434(2) 0.0334(11) Uani 1 1 d . . . . .
N4 N 0.3803(2) 0.4919(5) 0.6484(2) 0.0350(11) Uani 1 1 d . . . . .
N5 N 0.4038(2) 0.4605(5) 0.7566(2) 0.0322(11) Uani 1 1 d . . . . .
N6 N 0.4844(2) 0.4888(5) 0.6922(3) 0.0359(11) Uani 1 1 d . . . . .
N00D N 0.3467(3) 0.4964(6) 0.7859(3) 0.0438(13) Uani 1 1 d . . . . .
N00J N 0.3175(3) 0.4404(6) 0.6524(3) 0.0513(14) Uani 1 1 d . . . . .
H00J H 0.288936 0.487517 0.635961 0.062 Uiso 1 1 d R U . . .
N00K N 0.3492(3) 0.5629(8) 0.5413(3) 0.0596(17) Uani 1 1 d . . . . .
N00M N 0.3546(4) 0.2251(7) 0.6453(4) 0.070(2) Uani 1 1 d . . . . .
H00M H 0.389838 0.245111 0.663834 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y2 N5 2.310(5) . ?
Y2 N6 2.366(6) . ?
Y2 C035 2.468(9) . ?
Y2 C03A 2.691(9) . ?
Y2 Al3 2.792(3) . ?
Y2 C00S 2.819(6) . ?
Y2 Al4 3.053(3) . ?
Y2 H03L 2.24(6) . ?
Y1 N3 2.306(5) . ?
Y1 N2 2.358(5) . ?
Y1 C2 2.475(9) . ?
Y1 C1 2.689(9) . ?
Y1 C15 2.820(6) . ?
Y1 H2B 2.27(6) . ?
Al3 C012 1.945(10) . ?
Al3 C011 2.029(9) . ?
Al3 C02Q 2.063(9) . ?
Al3 C03A 2.076(9) . ?
Al2 C10 1.955(9) . ?
Al2 C13 2.019(9) . ?
Al2 C1 2.071(10) . ?
Al2 C12 2.083(9) . ?
Al1 C6 1.977(12) . ?
Al1 C8 2.023(11) . ?
Al1 C2 2.047(10) . ?
Al1 C3 2.108(8) . ?
Al4 C034 1.972(11) . ?
Al4 C02M 2.030(11) . ?
Al4 C035 2.046(10) . ?
Al4 C030 2.096(9) . ?
C1 C2 1.533(13) . ?
C1 H1A 0.980(3) . ?
C1 H1B 0.980(3) . ?
C2 H2A 0.980(3) . ?
C2 H2B 0.980(3) . ?
C3 C4 1.524(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.539(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.528(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.529(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C010 C02B 1.372(16) . ?
C010 C00T 1.392(11) . ?
C010 H010 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C011 C028 1.515(15) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C11 C12 1.528(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C012 C01Y 1.513(16) . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N3 1.349(8) . ?
C15 N2 1.352(7) . ?
C15 N1 1.383(8) . ?
C16 C21 1.409(9) . ?
C16 C17 1.417(10) . ?
C16 N3 1.437(8) . ?
C017 C00Z 1.545(13) . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C17 C18 1.403(10) . ?
C17 C25 1.533(10) . ?
C18 C19 1.359(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.520(11) . ?
C021 C02H 1.490(14) . ?
C021 C02K 1.523(13) . ?
C021 C026 1.535(13) . ?
C021 H021 1.0000 . ?
C22 C23 1.519(13) . ?
C22 C24 1.558(14) . ?
C22 H22 1.0000 . ?
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 C27 1.520(13) . ?
C25 C26 1.544(13) . ?
C25 H25 1.0000 . ?
C026 H02A 0.9800 . ?
C026 H02B 0.9800 . ?
C026 H02C 0.9800 . ?
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 1.417(11) . ?
C28 C33 1.429(11) . ?
C28 N2 1.429(8) . ?
C028 H02D 0.9800 . ?
C028 H02E 0.9800 . ?
C028 H02F 0.9800 . ?
C29 C30 1.378(11) . ?
C29 C37 1.514(13) . ?
C30 C31 1.367(16) . ?
C30 H30 0.9500 . ?
C030 C01M 1.511(12) . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C31 C32 1.380(17) . ?
C31 H31 0.9500 . ?
C031 C02Q 1.504(12) . ?
C031 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C32 C33 1.403(12) . ?
C32 H32 0.9500 . ?
C032 C00W 1.530(13) . ?
C032 H03F 0.9800 . ?
C032 H03G 0.9800 . ?
C032 H03H 0.9800 . ?
C33 C34 1.500(13) . ?
C34 C36 1.539(14) . ?
C34 C35 1.551(13) . ?
C34 H34 1.0000 . ?
C034 C02O 1.547(17) . ?
C034 H03I 0.9900 . ?
C034 H03J 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C035 C03A 1.539(13) . ?
C035 H03K 0.980(3) . ?
C035 H03L 0.980(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.523(16) . ?
C37 C39 1.533(13) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C038 C01W 1.524(16) . ?
C038 H138 0.9800 . ?
C038 H139 0.9800 . ?
C038 H03M 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N1 1.461(7) . ?
C40 C41 1.524(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.373(11) . ?
C41 C42 1.384(10) . ?
C42 C43 1.422(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.344(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N1 1.467(9) . ?
C47 C48 1.509(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C53 1.368(12) . ?
C48 C49 1.383(14) . ?
C49 C50 1.390(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.33(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.39(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(16) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C03A H03N 0.980(3) . ?
C03A H03O 0.980(3) . ?
C02B C01I 1.393(17) . ?
C02B H02G 0.9500 . ?
C00C C01E 1.383(11) . ?
C00C N00M 1.397(11) . ?
C00C N00J 1.511(10) . ?
C01C N4 1.484(9) . ?
C01C N00K 1.508(10) . ?
C01C H01H 0.9900 . ?
C01C H01I 0.9900 . ?
C01E C00Q 1.406(14) . ?
C01E H01J 0.9500 . ?
C02F C02Y 1.370(15) . ?
C02F N00K 1.389(14) . ?
C02F H02H 0.9500 . ?
C02G C01W 1.529(14) . ?
C02G H02I 0.9800 . ?
C02G H02J 0.9800 . ?
C02G H02K 0.9800 . ?
C01H C01N 1.348(17) . ?
C01H C00Q 1.366(17) . ?
C01H H01K 0.9500 . ?
C02H C01I 1.397(11) . ?
C02H C01U 1.443(11) . ?
C01I H01L 0.9500 . ?
C01J C01Z 1.361(14) . ?
C01J C00O 1.401(9) . ?
C01J H01M 0.9500 . ?
C01K C00W 1.526(13) . ?
C01K H01N 0.9800 . ?
C01K H01O 0.9800 . ?
C01K H01P 0.9800 . ?
C02K H02L 0.9800 . ?
C02K H02M 0.9800 . ?
C02K H02N 0.9800 . ?
C01M H01Q 0.9800 . ?
C01M H01R 0.9800 . ?
C01M H01S 0.9800 . ?
C02M C02Z 1.528(3) . ?
C02M H02O 0.9900 . ?
C02M H02P 0.9900 . ?
C01N N00M 1.386(12) . ?
C01N H01T 0.9500 . ?
C02N C02U 1.35(2) . ?
C02N C01T 1.394(17) . ?
C02N H02Q 0.9500 . ?
C00O N00D 1.409(9) . ?
C00O C00Z 1.506(11) . ?
C02O H02R 0.9800 . ?
C02O H02S 0.9800 . ?
C02O H02T 0.9800 . ?
C00Q H00Q 0.9500 . ?
C02Q H02U 0.9900 . ?
C02Q H02V 0.9900 . ?
C00S N6 1.353(8) . ?
C00S N5 1.354(8) . ?
C00S N4 1.369(8) . ?
C00T C01U 1.399(11) . ?
C00T C01W 1.503(13) . ?
C01T N00K 1.350(13) . ?
C01T H01U 0.9500 . ?
C01U N6 1.439(8) . ?
C02U C02Y 1.35(2) . ?
C02U H02W 0.9500 . ?
C00V C01X 1.390(10) . ?
C00V N00D 1.419(9) . ?
C00V C00W 1.537(10) . ?
C01V C00Z 1.551(13) . ?
C01V H01V 0.9800 . ?
C01V H01W 0.9800 . ?
C01V H01X 0.9800 . ?
C00W H00W 1.0000 . ?
C01W H01Y 1.0000 . ?
C01X C01Z 1.378(13) . ?
C01X H01Z 0.9500 . ?
C01Y H01$ 0.9800 . ?
C01Y H01: 0.9800 . ?
C01Y H01 0.9800 . ?
C02Y H02Y 0.9500 . ?
C00Z H00Z 1.0000 . ?
C01Z H0AA 0.9500 . ?
C02Z H02$ 0.9800 . ?
C02Z H02: 0.9800 . ?
C02Z H02 0.9800 . ?
N4 N00J 1.462(8) . ?
N5 N00D 1.432(7) . ?
N00J H00J 0.8801 . ?
N00M H00M 0.8800 . ?

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
N5 Y2 N6 57.00(18) . . ?
N5 Y2 C035 104.6(3) . . ?
N6 Y2 C035 161.4(3) . . ?
N5 Y2 C03A 132.2(3) . . ?
N6 Y2 C03A 156.9(2) . . ?
C035 Y2 C03A 34.4(3) . . ?
N5 Y2 Al3 133.58(14) . . ?
N6 Y2 Al3 112.68(15) . . ?
C035 Y2 Al3 77.0(2) . . ?
C03A Y2 Al3 44.5(2) . . ?
N5 Y2 C00S 28.47(18) . . ?
N6 Y2 C00S 28.58(17) . . ?
C035 Y2 C00S 132.9(3) . . ?
C03A Y2 C00S 154.0(3) . . ?
Al3 Y2 C00S 126.65(13) . . ?
N5 Y2 Al4 104.35(14) . . ?
N6 Y2 Al4 139.14(16) . . ?
C035 Y2 Al4 41.8(2) . . ?
C03A Y2 Al4 63.5(2) . . ?
Al3 Y2 Al4 105.80(8) . . ?
C00S Y2 Al4 125.70(13) . . ?
N5 Y2 H03L 85.3(14) . . ?
N6 Y2 H03L 139.2(6) . . ?
C035 Y2 H03L 23.39(12) . . ?
C03A Y2 H03L 47.8(17) . . ?
Al3 Y2 H03L 81(2) . . ?
C00S Y2 H03L 112.2(10) . . ?
Al4 Y2 H03L 59.3(15) . . ?
N3 Y1 N2 56.78(18) . . ?
N3 Y1 C2 104.9(2) . . ?
N2 Y1 C2 161.4(2) . . ?
N3 Y1 C1 132.3(3) . . ?
N2 Y1 C1 156.9(3) . . ?
C2 Y1 C1 34.2(3) . . ?
N3 Y1 C15 28.31(18) . . ?
N2 Y1 C15 28.52(17) . . ?
C2 Y1 C15 133.0(2) . . ?
C1 Y1 C15 153.9(2) . . ?
N3 Y1 H2B 84.9(13) . . ?
N2 Y1 H2B 139.0(5) . . ?
C2 Y1 H2B 23.33(11) . . ?
C1 Y1 H2B 48.5(16) . . ?
C15 Y1 H2B 111.8(10) . . ?
C012 Al3 C011 114.4(5) . . ?
C012 Al3 C02Q 111.7(5) . . ?
C011 Al3 C02Q 108.4(4) . . ?
C012 Al3 C03A 115.5(5) . . ?
C011 Al3 C03A 100.2(4) . . ?
C02Q Al3 C03A 105.8(4) . . ?
C012 Al3 Y2 175.7(4) . . ?
C011 Al3 Y2 69.2(3) . . ?
C02Q Al3 Y2 64.4(2) . . ?
C03A Al3 Y2 65.2(3) . . ?
C10 Al2 C13 115.2(5) . . ?
C10 Al2 C1 115.1(4) . . ?
C13 Al2 C1 100.0(4) . . ?
C10 Al2 C12 111.8(5) . . ?
C13 Al2 C12 107.8(3) . . ?
C1 Al2 C12 105.8(4) . . ?
C6 Al1 C8 119.8(5) . . ?
C6 Al1 C2 107.5(5) . . ?
C8 Al1 C2 106.6(4) . . ?
C6 Al1 C3 110.0(5) . . ?
C8 Al1 C3 103.9(4) . . ?
C2 Al1 C3 108.4(3) . . ?
C034 Al4 C02M 119.4(5) . . ?
C034 Al4 C035 108.2(5) . . ?
C02M Al4 C035 106.2(5) . . ?
C034 Al4 C030 110.2(4) . . ?
C02M Al4 C030 104.4(5) . . ?
C035 Al4 C030 108.0(3) . . ?
C034 Al4 Y2 115.5(3) . . ?
C02M Al4 Y2 125.1(4) . . ?
C035 Al4 Y2 53.6(2) . . ?
C030 Al4 Y2 55.3(2) . . ?
C2 C1 Al2 130.6(6) . . ?
C2 C1 Y1 65.2(4) . . ?
Al2 C1 Y1 70.3(3) . . ?
C2 C1 H1A 112(6) . . ?
Al2 C1 H1A 86(5) . . ?
Y1 C1 H1A 135(4) . . ?
C2 C1 H1B 92(5) . . ?
Al2 C1 H1B 127(5) . . ?
Y1 C1 H1B 115(4) . . ?
H1A C1 H1B 109.4(6) . . ?
C1 C2 Al1 115.3(6) . . ?
C1 C2 Y1 80.6(5) . . ?
Al1 C2 Y1 84.4(3) . . ?
C1 C2 H2A 114(5) . . ?
Al1 C2 H2A 86(6) . . ?
Y1 C2 H2A 165(6) . . ?
C1 C2 H2B 109(5) . . ?
Al1 C2 H2B 121(6) . . ?
Y1 C2 H2B 67(4) . . ?
H2A C2 H2B 109.4(6) . . ?
C4 C3 Al1 101.9(6) . . ?
C4 C3 H3A 111.4 . . ?
Al1 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
Al1 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5 C6 Al1 113.0(9) . . ?
C5 C6 H6A 109.0 . . ?
Al1 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
Al1 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 C8 Al1 114.8(9) . . ?
C7 C8 H8A 108.6 . . ?
Al1 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
Al1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C02B C010 C00T 121.6(10) . . ?
C02B C010 H010 119.2 . . ?
C00T C010 H010 119.2 . . ?
C9 C10 Al2 117.4(7) . . ?
C9 C10 H10A 107.9 . . ?
Al2 C10 H10A 107.9 . . ?
C9 C10 H10B 107.9 . . ?
Al2 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C028 C011 Al3 109.0(8) . . ?
C028 C011 H01A 109.9 . . ?
Al3 C011 H01A 109.9 . . ?
C028 C011 H01B 109.9 . . ?
Al3 C011 H01B 109.9 . . ?
H01A C011 H01B 108.3 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C01Y C012 Al3 118.8(8) . . ?
C01Y C012 H01C 107.6 . . ?
Al3 C012 H01C 107.6 . . ?
C01Y C012 H01D 107.6 . . ?
Al3 C012 H01D 107.6 . . ?
H01C C012 H01D 107.1 . . ?
C11 C12 Al2 108.3(7) . . ?
C11 C12 H12A 110.0 . . ?
Al2 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
Al2 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 Al2 109.1(8) . . ?
C14 C13 H13A 109.9 . . ?
Al2 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
Al2 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 N2 110.4(5) . . ?
N3 C15 N1 124.6(5) . . ?
N2 C15 N1 125.0(6) . . ?
N3 C15 Y1 54.1(3) . . ?
N2 C15 Y1 56.4(3) . . ?
N1 C15 Y1 174.6(4) . . ?
C21 C16 C17 118.4(6) . . ?
C21 C16 N3 119.9(6) . . ?
C17 C16 N3 121.1(6) . . ?
C00Z C017 H01E 109.5 . . ?
C00Z C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C00Z C017 H01G 109.5 . . ?
H01E C017 H01G 109.5 . . ?
H01F C017 H01G 109.5 . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 C25 117.9(7) . . ?
C16 C17 C25 122.9(6) . . ?
C19 C18 C17 121.4(8) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.8(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 121.7(8) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 119.4(7) . . ?
C20 C21 C22 117.3(7) . . ?
C16 C21 C22 123.3(6) . . ?
C02H C021 C02K 110.8(8) . . ?
C02H C021 C026 113.3(9) . . ?
C02K C021 C026 106.9(8) . . ?
C02H C021 H021 108.6 . . ?
C02K C021 H021 108.6 . . ?
C026 C021 H021 108.6 . . ?
C23 C22 C21 111.8(7) . . ?
C23 C22 C24 109.5(7) . . ?
C21 C22 C24 110.2(8) . . ?
C23 C22 H22 108.4 . . ?
C21 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C17 110.5(7) . . ?
C27 C25 C26 110.9(8) . . ?
C17 C25 C26 110.9(8) . . ?
C27 C25 H25 108.1 . . ?
C17 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C021 C026 H02A 109.5 . . ?
C021 C026 H02B 109.5 . . ?
H02A C026 H02B 109.5 . . ?
C021 C026 H02C 109.5 . . ?
H02A C026 H02C 109.5 . . ?
H02B C026 H02C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 119.4(6) . . ?
C29 C28 N2 118.8(7) . . ?
C33 C28 N2 121.5(7) . . ?
C011 C028 H02D 109.5 . . ?
C011 C028 H02E 109.5 . . ?
H02D C028 H02E 109.5 . . ?
C011 C028 H02F 109.5 . . ?
H02D C028 H02F 109.5 . . ?
H02E C028 H02F 109.5 . . ?
C30 C29 C28 119.3(9) . . ?
C30 C29 C37 118.9(8) . . ?
C28 C29 C37 121.8(6) . . ?
C31 C30 C29 122.5(10) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C01M C030 Al4 102.6(7) . . ?
C01M C030 H03A 111.2 . . ?
Al4 C030 H03A 111.2 . . ?
C01M C030 H03B 111.2 . . ?
Al4 C030 H03B 111.2 . . ?
H03A C030 H03B 109.2 . . ?
C30 C31 C32 118.7(8) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C02Q C031 H03C 109.5 . . ?
C02Q C031 H03D 109.5 . . ?
H03C C031 H03D 109.5 . . ?
C02Q C031 H03E 109.5 . . ?
H03C C031 H03E 109.5 . . ?
H03D C031 H03E 109.5 . . ?
C31 C32 C33 122.7(10) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C00W C032 H03F 109.5 . . ?
C00W C032 H03G 109.5 . . ?
H03F C032 H03G 109.5 . . ?
C00W C032 H03H 109.5 . . ?
H03F C032 H03H 109.5 . . ?
H03G C032 H03H 109.5 . . ?
C32 C33 C28 117.4(9) . . ?
C32 C33 C34 118.4(8) . . ?
C28 C33 C34 124.2(7) . . ?
C33 C34 C36 111.0(8) . . ?
C33 C34 C35 112.6(9) . . ?
C36 C34 C35 106.3(8) . . ?
C33 C34 H34 108.9 . . ?
C36 C34 H34 108.9 . . ?
C35 C34 H34 108.9 . . ?
C02O C034 Al4 113.0(9) . . ?
C02O C034 H03I 109.0 . . ?
Al4 C034 H03I 109.0 . . ?
C02O C034 H03J 109.0 . . ?
Al4 C034 H03J 109.0 . . ?
H03I C034 H03J 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C03A C035 Al4 115.1(6) . . ?
C03A C035 Y2 80.8(5) . . ?
Al4 C035 Y2 84.6(3) . . ?
C03A C035 H03K 108(6) . . ?
Al4 C035 H03K 93(5) . . ?
Y2 C035 H03K 171(5) . . ?
C03A C035 H03L 106(5) . . ?
Al4 C035 H03L 124(6) . . ?
Y2 C035 H03L 65(4) . . ?
H03K C035 H03L 109.5(6) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 C38 113.1(9) . . ?
C29 C37 C39 110.5(9) . . ?
C38 C37 C39 109.6(9) . . ?
C29 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C01W C038 H138 109.5 . . ?
C01W C038 H139 109.5 . . ?
H138 C038 H139 109.5 . . ?
C01W C038 H03M 109.5 . . ?
H138 C038 H03M 109.5 . . ?
H139 C038 H03M 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 C41 115.6(5) . . ?
N1 C40 H40A 108.4 . . ?
C41 C40 H40A 108.4 . . ?
N1 C40 H40B 108.4 . . ?
C41 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C46 C41 C42 119.2(8) . . ?
C46 C41 C40 122.1(6) . . ?
C42 C41 C40 118.4(7) . . ?
C41 C42 C43 119.1(10) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 120.1(9) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 119.2(9) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 121.9(11) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C45 120.5(9) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
N1 C47 C48 115.1(6) . . ?
N1 C47 H47A 108.5 . . ?
C48 C47 H47A 108.5 . . ?
N1 C47 H47B 108.5 . . ?
C48 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C53 C48 C49 119.2(8) . . ?
C53 C48 C47 121.6(9) . . ?
C49 C48 C47 119.2(8) . . ?
C48 C49 C50 121.4(11) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C51 C50 C49 119.6(13) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.1(10) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 120.8(12) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C48 C53 C52 118.8(12) . . ?
C48 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C035 C03A Al3 130.1(6) . . ?
C035 C03A Y2 64.9(5) . . ?
Al3 C03A Y2 70.3(3) . . ?
C035 C03A H03N 108(6) . . ?
Al3 C03A H03N 105(5) . . ?
Y2 C03A H03N 157(4) . . ?
C035 C03A H03O 103(5) . . ?
Al3 C03A H03O 100(5) . . ?
Y2 C03A H03O 94(4) . . ?
H03N C03A H03O 109.4(6) . . ?
C010 C02B C01I 119.7(7) . . ?
C010 C02B H02G 120.2 . . ?
C01I C02B H02G 120.2 . . ?
C01E C00C N00M 118.5(8) . . ?
C01E C00C N00J 119.4(7) . . ?
N00M C00C N00J 121.9(6) . . ?
N4 C01C N00K 114.9(6) . . ?
N4 C01C H01H 108.6 . . ?
N00K C01C H01H 108.6 . . ?
N4 C01C H01I 108.6 . . ?
N00K C01C H01I 108.6 . . ?
H01H C01C H01I 107.5 . . ?
C00C C01E C00Q 120.4(9) . . ?
C00C C01E H01J 119.8 . . ?
C00Q C01E H01J 119.8 . . ?
C02Y C02F N00K 122.6(12) . . ?
C02Y C02F H02H 118.7 . . ?
N00K C02F H02H 118.7 . . ?
C01W C02G H02I 109.5 . . ?
C01W C02G H02J 109.5 . . ?
H02I C02G H02J 109.5 . . ?
C01W C02G H02K 109.5 . . ?
H02I C02G H02K 109.5 . . ?
H02J C02G H02K 109.5 . . ?
C01N C01H C00Q 121.2(9) . . ?
C01N C01H H01K 119.4 . . ?
C00Q C01H H01K 119.4 . . ?
C01I C02H C01U 117.0(9) . . ?
C01I C02H C021 117.7(8) . . ?
C01U C02H C021 125.4(7) . . ?
C02B C01I C02H 122.0(9) . . ?
C02B C01I H01L 119.0 . . ?
C02H C01I H01L 119.0 . . ?
C01Z C01J C00O 122.0(7) . . ?
C01Z C01J H01M 119.0 . . ?
C00O C01J H01M 119.0 . . ?
C00W C01K H01N 109.5 . . ?
C00W C01K H01O 109.5 . . ?
H01N C01K H01O 109.5 . . ?
C00W C01K H01P 109.5 . . ?
H01N C01K H01P 109.5 . . ?
H01O C01K H01P 109.5 . . ?
C021 C02K H02L 109.5 . . ?
C021 C02K H02M 109.5 . . ?
H02L C02K H02M 109.5 . . ?
C021 C02K H02N 109.5 . . ?
H02L C02K H02N 109.5 . . ?
H02M C02K H02N 109.5 . . ?
C030 C01M H01Q 109.5 . . ?
C030 C01M H01R 109.5 . . ?
H01Q C01M H01R 109.5 . . ?
C030 C01M H01S 109.5 . . ?
H01Q C01M H01S 109.5 . . ?
H01R C01M H01S 109.5 . . ?
C02Z C02M Al4 114.6(10) . . ?
C02Z C02M H02O 108.6 . . ?
Al4 C02M H02O 108.6 . . ?
C02Z C02M H02P 108.6 . . ?
Al4 C02M H02P 108.6 . . ?
H02O C02M H02P 107.6 . . ?
C01H C01N N00M 120.5(11) . . ?
C01H C01N H01T 119.7 . . ?
N00M C01N H01T 119.7 . . ?
C02U C02N C01T 119.9(12) . . ?
C02U C02N H02Q 120.0 . . ?
C01T C02N H02Q 120.0 . . ?
C01J C00O N00D 119.3(7) . . ?
C01J C00O C00Z 117.7(7) . . ?
N00D C00O C00Z 123.0(6) . . ?
C034 C02O H02R 109.5 . . ?
C034 C02O H02S 109.5 . . ?
H02R C02O H02S 109.5 . . ?
C034 C02O H02T 109.5 . . ?
H02R C02O H02T 109.5 . . ?
H02S C02O H02T 109.5 . . ?
C01H C00Q C01E 119.2(9) . . ?
C01H C00Q H00Q 120.4 . . ?
C01E C00Q H00Q 120.4 . . ?
C031 C02Q Al3 110.5(7) . . ?
C031 C02Q H02U 109.5 . . ?
Al3 C02Q H02U 109.5 . . ?
C031 C02Q H02V 109.5 . . ?
Al3 C02Q H02V 109.5 . . ?
H02U C02Q H02V 108.1 . . ?
N6 C00S N5 111.0(5) . . ?
N6 C00S N4 125.0(5) . . ?
N5 C00S N4 124.0(5) . . ?
N6 C00S Y2 56.7(3) . . ?
N5 C00S Y2 54.4(3) . . ?
N4 C00S Y2 174.7(4) . . ?
C010 C00T C01U 119.1(9) . . ?
C010 C00T C01W 118.6(8) . . ?
C01U C00T C01W 122.3(6) . . ?
N00K C01T C02N 120.0(12) . . ?
N00K C01T H01U 120.0 . . ?
C02N C01T H01U 120.0 . . ?
C00T C01U N6 118.5(6) . . ?
C00T C01U C02H 120.6(6) . . ?
N6 C01U C02H 120.4(7) . . ?
C02N C02U C02Y 122.0(11) . . ?
C02N C02U H02W 119.0 . . ?
C02Y C02U H02W 119.0 . . ?
C01X C00V N00D 119.8(7) . . ?
C01X C00V C00W 117.8(7) . . ?
N00D C00V C00W 122.5(6) . . ?
C00Z C01V H01V 109.5 . . ?
C00Z C01V H01W 109.5 . . ?
H01V C01V H01W 109.5 . . ?
C00Z C01V H01X 109.5 . . ?
H01V C01V H01X 109.5 . . ?
H01W C01V H01X 109.5 . . ?
C01K C00W C032 110.7(8) . . ?
C01K C00W C00V 110.1(7) . . ?
C032 C00W C00V 110.9(8) . . ?
C01K C00W H00W 108.4 . . ?
C032 C00W H00W 108.4 . . ?
C00V C00W H00W 108.4 . . ?
C00T C01W C038 113.1(9) . . ?
C00T C01W C02G 111.2(9) . . ?
C038 C01W C02G 108.6(10) . . ?
C00T C01W H01Y 107.9 . . ?
C038 C01W H01Y 107.9 . . ?
C02G C01W H01Y 107.9 . . ?
C01Z C01X C00V 121.3(8) . . ?
C01Z C01X H01Z 119.3 . . ?
C00V C01X H01Z 119.3 . . ?
C012 C01Y H01$ 109.5 . . ?
C012 C01Y H01: 109.5 . . ?
H01$ C01Y H01: 109.5 . . ?
C012 C01Y H01 109.5 . . ?
H01$ C01Y H01 109.5 . . ?
H01: C01Y H01 109.5 . . ?
C02U C02Y C02F 117.4(13) . . ?
C02U C02Y H02Y 121.3 . . ?
C02F C02Y H02Y 121.3 . . ?
C00O C00Z C017 110.7(7) . . ?
C00O C00Z C01V 111.4(8) . . ?
C017 C00Z C01V 108.1(7) . . ?
C00O C00Z H00Z 108.8 . . ?
C017 C00Z H00Z 108.8 . . ?
C01V C00Z H00Z 108.8 . . ?
C01J C01Z C01X 119.3(7) . . ?
C01J C01Z H0AA 120.3 . . ?
C01X C01Z H0AA 120.3 . . ?
C02M C02Z H02$ 109.5 . . ?
C02M C02Z H02: 109.5 . . ?
H02$ C02Z H02: 109.5 . . ?
C02M C02Z H02 109.5 . . ?
H02$ C02Z H02 109.5 . . ?
H02: C02Z H02 109.5 . . ?
C15 N1 C40 120.1(5) . . ?
C15 N1 C47 121.9(5) . . ?
C40 N1 C47 116.6(5) . . ?
C15 N2 C28 130.7(5) . . ?
C15 N2 Y1 95.1(4) . . ?
C28 N2 Y1 134.0(4) . . ?
C15 N3 C16 126.3(5) . . ?
C15 N3 Y1 97.5(3) . . ?
C16 N3 Y1 130.5(4) . . ?
C00S N4 N00J 120.7(5) . . ?
C00S N4 C01C 122.0(5) . . ?
N00J N4 C01C 115.6(5) . . ?
C00S N5 N00D 127.0(5) . . ?
C00S N5 Y2 97.2(3) . . ?
N00D N5 Y2 130.0(4) . . ?
C00S N6 C01U 130.7(6) . . ?
C00S N6 Y2 94.7(4) . . ?
C01U N6 Y2 134.4(4) . . ?
C00O N00D C00V 118.3(6) . . ?
C00O N00D N5 120.2(6) . . ?
C00V N00D N5 121.2(6) . . ?
N4 N00J C00C 116.4(5) . . ?
N4 N00J H00J 112.0 . . ?
C00C N00J H00J 111.9 . . ?
C01T N00K C02F 118.0(9) . . ?
C01T N00K C01C 122.5(9) . . ?
C02F N00K C01C 119.4(8) . . ?
C01N N00M C00C 120.1(9) . . ?
C01N N00M H00M 119.9 . . ?
C00C N00M H00M 119.9 . . ?

_refine_diff_density_max         1.571
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_210813a_a
_database_code_depnum_ccdc_archive 'CCDC 2259607'
loop_
_audit_author_name
_audit_author_address
Jone
;Fudan University
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2024-01-30 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            'C92 H128 Al2 N6 Y2'
_chemical_formula_weight         1549.78

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'
Al Al 0.1771 0.1873 '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'
Y Y -0.4654 1.5873 '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                   13.5651(5)
_cell_length_b                   18.5143(7)
_cell_length_c                   19.5102(7)
_cell_angle_alpha                63.387(2)
_cell_angle_beta                 78.245(2)
_cell_angle_gamma                77.166(2)
_cell_volume                     4240.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9394
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      58.09

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.583
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.439
_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            93876
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.318
_diffrn_reflns_theta_max         57.996
_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             17937
_reflns_number_gt                14238
_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)+(0.0905P)²+2.3078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17937
_refine_ls_number_parameters     1130
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.65496(2) 0.18091(2) 0.73668(2) 0.03803(9) Uani 1 1 d . . . . .
Y2 Y 0.75496(2) 0.29210(2) 0.85225(2) 0.04231(9) Uani 1 1 d . . . . .
Al1 Al 0.54622(7) 0.30315(6) 0.80130(5) 0.0429(2) Uani 1 1 d . . . . .
Al2 Al 0.81832(9) 0.12792(8) 0.84597(8) 0.0635(3) Uani 1 1 d . . . . .
N1 N 0.67865(18) 0.20703(14) 0.60620(14) 0.0376(5) Uani 1 1 d . . . . .
N2 N 0.6250(2) 0.08971(15) 0.68938(14) 0.0413(5) Uani 1 1 d . . . . .
N3 N 0.6263(2) 0.12639(16) 0.55467(15) 0.0445(6) Uani 1 1 d . . . . .
N4 N 0.89340(19) 0.36330(16) 0.80571(14) 0.0420(6) Uani 1 1 d . . . . .
N5 N 0.7850(2) 0.38235(16) 0.90012(15) 0.0430(6) Uani 1 1 d . . . . .
N6 N 0.9353(2) 0.44463(18) 0.86084(16) 0.0498(6) Uani 1 1 d D . . . .
C1 C 0.6854(2) 0.3006(2) 0.74600(19) 0.0448(7) Uani 1 1 d . . . . .
H1 H 0.692(3) 0.348(3) 0.699(2) 0.060(11) Uiso 1 1 d . . . . .
C2 C 0.7814(2) 0.2347(2) 0.7599(2) 0.0475(7) Uani 1 1 d D . . . .
H2 H 0.8433(13) 0.245(2) 0.7255(15) 0.044(9) Uiso 1 1 d D . . . .
C3 C 0.6442(2) 0.14052(17) 0.61434(17) 0.0373(6) Uani 1 1 d . . . . .
C4 C 0.7007(2) 0.27947(17) 0.53898(17) 0.0389(6) Uani 1 1 d . . . . .
C5 C 0.6234(3) 0.34124(18) 0.50038(19) 0.0467(7) Uani 1 1 d . . . . .
C6 C 0.6508(3) 0.4142(2) 0.4418(2) 0.0579(9) Uani 1 1 d . . . . .
H6 H 0.599124 0.456337 0.415914 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7506(3) 0.4269(2) 0.4205(2) 0.0628(10) Uani 1 1 d . . . . .
H7 H 0.767515 0.477625 0.381189 0.075 Uiso 1 1 calc R U . . .
C8 C 0.8265(3) 0.3651(2) 0.4569(2) 0.0603(9) Uani 1 1 d . . . . .
H8 H 0.895555 0.373660 0.441189 0.072 Uiso 1 1 calc R U . . .
C9 C 0.8042(3) 0.2912(2) 0.51554(19) 0.0475(7) Uani 1 1 d . . . . .
C10 C 0.5120(3) 0.3321(2) 0.5224(2) 0.0593(9) Uani 1 1 d . . . . .
H10 H 0.506249 0.273223 0.555889 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4538(4) 0.3609(3) 0.4535(4) 0.111(2) Uani 1 1 d . . . . .
H11A H 0.447708 0.420486 0.425561 0.166 Uiso 1 1 calc R U . . .
H11B H 0.385639 0.344951 0.471610 0.166 Uiso 1 1 calc R U . . .
H11C H 0.490450 0.335763 0.418913 0.166 Uiso 1 1 calc R U . . .
C12 C 0.4606(5) 0.3818(5) 0.5678(5) 0.142(3) Uani 1 1 d . . . . .
H12A H 0.493425 0.362314 0.614599 0.214 Uiso 1 1 calc R U . . .
H12B H 0.388389 0.375615 0.582228 0.214 Uiso 1 1 calc R U . . .
H12C H 0.466861 0.439571 0.535928 0.214 Uiso 1 1 calc R U . . .
C13 C 0.8896(3) 0.2235(2) 0.5515(2) 0.0555(8) Uani 1 1 d . . . . .
H13 H 0.860010 0.185035 0.603023 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9772(3) 0.2520(3) 0.5649(3) 0.0797(13) Uani 1 1 d . . . . .
H14A H 1.013835 0.283930 0.515104 0.119 Uiso 1 1 calc R U . . .
H14B H 1.023678 0.204444 0.595150 0.119 Uiso 1 1 calc R U . . .
H14C H 0.950793 0.286038 0.593183 0.119 Uiso 1 1 calc R U . . .
C15 C 0.9298(4) 0.1753(3) 0.5025(3) 0.0894(15) Uani 1 1 d . . . . .
H15A H 0.959316 0.211402 0.451347 0.134 Uiso 1 1 calc R U . . .
H15B H 0.873687 0.153676 0.496879 0.134 Uiso 1 1 calc R U . . .
H15C H 0.982219 0.129931 0.527787 0.134 Uiso 1 1 calc R U . . .
C16 C 0.6264(3) 0.00376(19) 0.72022(18) 0.0480(7) Uani 1 1 d . . . . .
C17 C 0.7129(3) -0.0492(2) 0.7053(2) 0.0540(8) Uani 1 1 d . . . . .
C18 C 0.7089(4) -0.1324(2) 0.7390(3) 0.0766(13) Uani 1 1 d . . . . .
H18 H 0.765570 -0.167721 0.727710 0.092 Uiso 1 1 calc R U . . .
C19 C 0.6276(5) -0.1657(3) 0.7873(3) 0.0915(17) Uani 1 1 d . . . . .
H19 H 0.627140 -0.222901 0.808656 0.110 Uiso 1 1 calc R U . . .
C20 C 0.5471(5) -0.1160(3) 0.8046(3) 0.0856(16) Uani 1 1 d . . . . .
H20 H 0.491258 -0.139548 0.839867 0.103 Uiso 1 1 calc R U . . .
C21 C 0.5434(3) -0.0307(2) 0.7722(2) 0.0638(10) Uani 1 1 d . . . . .
C22 C 0.8103(3) -0.0172(2) 0.6599(2) 0.0602(9) Uani 1 1 d . . . . .
H22 H 0.791092 0.037829 0.617805 0.072 Uiso 1 1 calc R U . . .
C23 C 0.8705(4) -0.0059(4) 0.7115(3) 0.0871(15) Uani 1 1 d . . . . .
H23A H 0.828940 0.032338 0.731928 0.131 Uiso 1 1 calc R U . . .
H23B H 0.932801 0.015949 0.681399 0.131 Uiso 1 1 calc R U . . .
H23C H 0.888380 -0.058702 0.754494 0.131 Uiso 1 1 calc R U . . .
C24 C 0.8793(5) -0.0702(3) 0.6221(3) 0.0948(17) Uani 1 1 d . . . . .
H24A H 0.912735 -0.119372 0.661635 0.142 Uiso 1 1 calc R U . . .
H24B H 0.930950 -0.039189 0.583807 0.142 Uiso 1 1 calc R U . . .
H24C H 0.838238 -0.086046 0.596490 0.142 Uiso 1 1 calc R U . . .
C25 C 0.4508(4) 0.0210(4) 0.7941(3) 0.0920(16) Uani 1 1 d . . . . .
H25 H 0.460943 0.079533 0.764886 0.110 Uiso 1 1 calc R U . . .
C26 C 0.4385(5) -0.0001(5) 0.8800(4) 0.135(3) Uani 1 1 d . . . . .
H26A H 0.420565 -0.055210 0.909747 0.203 Uiso 1 1 calc R U . . .
H26B H 0.384373 0.039319 0.891424 0.203 Uiso 1 1 calc R U . . .
H26C H 0.502632 0.002200 0.894245 0.203 Uiso 1 1 calc R U . . .
C27 C 0.3522(5) 0.0116(5) 0.7727(4) 0.125(2) Uani 1 1 d . . . . .
H27A H 0.363618 0.016777 0.719572 0.188 Uiso 1 1 calc R U . . .
H27B H 0.297158 0.054216 0.777119 0.188 Uiso 1 1 calc R U . . .
H27C H 0.333176 -0.042273 0.807964 0.188 Uiso 1 1 calc R U . . .
C28 C 0.5504(3) 0.0745(2) 0.5664(2) 0.0515(8) Uani 1 1 d . . . . .
H28A H 0.533899 0.042098 0.622534 0.062 Uiso 1 1 calc R U . . .
H28B H 0.581115 0.035666 0.543095 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4525(3) 0.1214(2) 0.5323(2) 0.0535(8) Uani 1 1 d . . . . .
C30 C 0.4331(3) 0.1218(3) 0.4651(3) 0.0677(10) Uani 1 1 d . . . . .
H30 H 0.482386 0.094137 0.439396 0.081 Uiso 1 1 calc R U . . .
C31 C 0.3411(5) 0.1630(4) 0.4351(4) 0.0974(18) Uani 1 1 d . . . . .
H31 H 0.328423 0.163607 0.388675 0.117 Uiso 1 1 calc R U . . .
C32 C 0.2702(4) 0.2018(3) 0.4717(5) 0.1013(19) Uani 1 1 d . . . . .
H32 H 0.208138 0.229639 0.450535 0.122 Uiso 1 1 calc R U . . .
C33 C 0.2863(4) 0.2015(3) 0.5383(4) 0.0964(18) Uani 1 1 d . . . . .
H33 H 0.235588 0.228705 0.563706 0.116 Uiso 1 1 calc R U . . .
C34 C 0.3782(3) 0.1608(3) 0.5694(3) 0.0747(12) Uani 1 1 d . . . . .
H34 H 0.389444 0.160344 0.616065 0.090 Uiso 1 1 calc R U . . .
C35 C 0.6606(3) 0.1749(2) 0.4738(2) 0.0526(8) Uani 0.55(2) 1 d . . P A 1
H35A H 0.603196 0.217340 0.450827 0.063 Uiso 0.55(2) 1 calc R U P A 1
H35B H 0.715477 0.203356 0.471983 0.063 Uiso 0.55(2) 1 calc R U P A 1
C36 C 0.696(2) 0.1336(13) 0.4279(16) 0.052(4) Uani 0.55(2) 1 d . U P A 1
C37 C 0.6595(14) 0.1564(9) 0.3575(7) 0.069(3) Uani 0.55(2) 1 d . U P A 1
H37 H 0.607528 0.202248 0.340911 0.083 Uiso 0.55(2) 1 calc R U P A 1
C38 C 0.6959(17) 0.1151(8) 0.3112(7) 0.091(5) Uani 0.55(2) 1 d D U P A 1
H38 H 0.668439 0.132579 0.264248 0.109 Uiso 0.55(2) 1 calc R U P A 1
C39 C 0.7721(15) 0.0482(10) 0.3329(8) 0.081(4) Uani 0.55(2) 1 d D U P A 1
H39 H 0.792878 0.018413 0.302184 0.097 Uiso 0.55(2) 1 calc R U P A 1
C40 C 0.8179(14) 0.0243(11) 0.3969(11) 0.076(4) Uani 0.55(2) 1 d . U P A 1
H40 H 0.873246 -0.019146 0.410239 0.092 Uiso 0.55(2) 1 calc R U P A 1
C41 C 0.7780(13) 0.0681(11) 0.4425(10) 0.074(4) Uani 0.55(2) 1 d . U P A 1
H41 H 0.809305 0.051978 0.487583 0.089 Uiso 0.55(2) 1 calc R U P A 1
C35' C 0.6606(3) 0.1749(2) 0.4738(2) 0.0526(8) Uani 0.45(2) 1 d . . P A 2
H35C H 0.711888 0.206944 0.471131 0.063 Uiso 0.45(2) 1 calc R U P A 2
H35D H 0.602035 0.213944 0.448709 0.063 Uiso 0.45(2) 1 calc R U P A 2
C36' C 0.711(2) 0.1190(14) 0.4255(18) 0.042(4) Uani 0.45(2) 1 d D U P A 2
C37' C 0.7091(17) 0.1543(10) 0.3487(10) 0.070(4) Uani 0.45(2) 1 d . U P A 2
H37' H 0.674608 0.208200 0.323502 0.084 Uiso 0.45(2) 1 calc R U P A 2
C38' C 0.7593(19) 0.1095(10) 0.3072(9) 0.089(5) Uani 0.45(2) 1 d D U P A 2
H38' H 0.756786 0.132461 0.253141 0.107 Uiso 0.45(2) 1 calc R U P A 2
C39' C 0.8124(16) 0.0329(13) 0.3427(12) 0.085(5) Uani 0.45(2) 1 d D U P A 2
H39' H 0.854473 0.005845 0.313349 0.102 Uiso 0.45(2) 1 calc R U P A 2
C40' C 0.8028(15) -0.0040(13) 0.4232(11) 0.071(4) Uani 0.45(2) 1 d D U P A 2
H40' H 0.829644 -0.060114 0.449078 0.085 Uiso 0.45(2) 1 calc R U P A 2
C41' C 0.7555(13) 0.0389(10) 0.4655(11) 0.061(4) Uani 0.45(2) 1 d D U P A 2
H41' H 0.753372 0.014957 0.520139 0.074 Uiso 0.45(2) 1 calc R U P A 2
C42 C 0.8741(2) 0.39766(19) 0.85443(17) 0.0411(6) Uani 1 1 d . . . . .
C43 C 0.9789(2) 0.3636(2) 0.74809(19) 0.0460(7) Uani 1 1 d . . . . .
C44 C 1.0734(3) 0.3154(2) 0.7677(2) 0.0541(8) Uani 1 1 d . . . . .
C45 C 1.1488(3) 0.3156(3) 0.7062(3) 0.0701(11) Uani 1 1 d . . . . .
H45 H 1.213460 0.283548 0.717886 0.084 Uiso 1 1 calc R U . . .
C46 C 1.1332(3) 0.3594(3) 0.6316(3) 0.0761(13) Uani 1 1 d . . . . .
H46 H 1.185884 0.357492 0.591786 0.091 Uiso 1 1 calc R U . . .
C47 C 1.0404(3) 0.4070(3) 0.6133(2) 0.0693(11) Uani 1 1 d . . . . .
H47 H 1.030044 0.438547 0.560605 0.083 Uiso 1 1 calc R U . . .
C48 C 0.9613(3) 0.4097(2) 0.67065(19) 0.0517(8) Uani 1 1 d . . . . .
C49 C 1.0974(3) 0.2653(3) 0.8507(2) 0.0627(10) Uani 1 1 d . . . . .
H49 H 1.042346 0.283424 0.884804 0.075 Uiso 1 1 calc R U . . .
C50 C 1.1983(4) 0.2766(4) 0.8641(3) 0.0941(17) Uani 1 1 d . . . . .
H50A H 1.207495 0.245470 0.918838 0.141 Uiso 1 1 calc R U . . .
H50B H 1.198566 0.334679 0.849010 0.141 Uiso 1 1 calc R U . . .
H50C H 1.254044 0.256976 0.832946 0.141 Uiso 1 1 calc R U . . .
C51 C 1.0995(6) 0.1758(4) 0.8764(4) 0.120(2) Uani 1 1 d . . . . .
H51A H 1.032628 0.165867 0.873859 0.181 Uiso 1 1 calc R U . . .
H51B H 1.116179 0.145980 0.929605 0.181 Uiso 1 1 calc R U . . .
H51C H 1.151215 0.156856 0.842504 0.181 Uiso 1 1 calc R U . . .
C52 C 0.8618(3) 0.4653(2) 0.6464(2) 0.0586(9) Uani 1 1 d . . . . .
H52 H 0.810340 0.451984 0.693320 0.070 Uiso 1 1 calc R U . . .
C53 C 0.8198(3) 0.4533(3) 0.5855(2) 0.0702(11) Uani 1 1 d . . . . .
H53A H 0.865019 0.471816 0.536871 0.105 Uiso 1 1 calc R U . . .
H53B H 0.751639 0.485088 0.577371 0.105 Uiso 1 1 calc R U . . .
H53C H 0.815794 0.395265 0.603525 0.105 Uiso 1 1 calc R U . . .
C54 C 0.8749(4) 0.5546(3) 0.6174(3) 0.0780(12) Uani 1 1 d . . . . .
H54A H 0.892670 0.562976 0.659321 0.117 Uiso 1 1 calc R U . . .
H54B H 0.811002 0.589928 0.600313 0.117 Uiso 1 1 calc R U . . .
H54C H 0.929280 0.568154 0.574119 0.117 Uiso 1 1 calc R U . . .
C55 C 0.7238(2) 0.4371(2) 0.93080(19) 0.0475(7) Uani 1 1 d . . . . .
C56 C 0.6874(3) 0.5186(2) 0.8810(2) 0.0552(8) Uani 1 1 d . . . . .
C57 C 0.6267(4) 0.5692(3) 0.9145(3) 0.0761(12) Uani 1 1 d . . . . .
H57 H 0.602288 0.624042 0.881886 0.091 Uiso 1 1 calc R U . . .
C58 C 0.6019(4) 0.5419(4) 0.9925(4) 0.0919(16) Uani 1 1 d . . . . .
H58 H 0.562287 0.578068 1.013539 0.110 Uiso 1 1 calc R U . . .
C59 C 0.6337(4) 0.4627(3) 1.0403(3) 0.0798(14) Uani 1 1 d . . . . .
H59 H 0.613967 0.443917 1.094312 0.096 Uiso 1 1 calc R U . . .
C60 C 0.6955(3) 0.4081(3) 1.0111(2) 0.0597(9) Uani 1 1 d . . . . .
C61 C 0.7028(3) 0.5486(2) 0.7945(2) 0.0576(9) Uani 1 1 d . . . . .
H61 H 0.773479 0.525854 0.779569 0.069 Uiso 1 1 calc R U . . .
C62 C 0.6291(3) 0.5164(3) 0.7697(3) 0.0693(10) Uani 1 1 d . . . . .
H62A H 0.633366 0.457150 0.800127 0.104 Uiso 1 1 calc R U . . .
H62B H 0.646810 0.528396 0.714783 0.104 Uiso 1 1 calc R U . . .
H62C H 0.559505 0.542768 0.778175 0.104 Uiso 1 1 calc R U . . .
C63 C 0.6904(4) 0.6419(3) 0.7493(3) 0.0827(13) Uani 1 1 d . . . . .
H63A H 0.618374 0.664923 0.754787 0.124 Uiso 1 1 calc R U . . .
H63B H 0.714486 0.655951 0.694600 0.124 Uiso 1 1 calc R U . . .
H63C H 0.730354 0.664380 0.769622 0.124 Uiso 1 1 calc R U . . .
C64 C 0.7293(3) 0.3211(3) 1.0653(2) 0.0648(10) Uani 1 1 d . . . . .
H64 H 0.780529 0.295332 1.034913 0.078 Uiso 1 1 calc R U . . .
C65 C 0.6398(4) 0.2716(3) 1.0992(2) 0.0826(14) Uani 1 1 d . . . . .
H65A H 0.592965 0.290749 1.135086 0.124 Uiso 1 1 calc R U . . .
H65B H 0.665948 0.213587 1.126777 0.124 Uiso 1 1 calc R U . . .
H65C H 0.603639 0.279082 1.057300 0.124 Uiso 1 1 calc R U . . .
C66 C 0.7807(4) 0.3155(4) 1.1315(3) 0.0948(17) Uani 1 1 d . . . . .
H66A H 0.833925 0.350588 1.110004 0.142 Uiso 1 1 calc R U . . .
H66B H 0.811115 0.258823 1.160255 0.142 Uiso 1 1 calc R U . . .
H66C H 0.729692 0.333509 1.166331 0.142 Uiso 1 1 calc R U . . .
C67 C 1.0186(3) 0.4782(2) 0.8010(2) 0.0569(9) Uani 1 1 d . . . . .
H67A H 1.009077 0.475455 0.753360 0.068 Uiso 1 1 calc R U . . .
H67B H 1.083521 0.443134 0.818148 0.068 Uiso 1 1 calc R U . . .
C68 C 1.0279(3) 0.5652(2) 0.7818(2) 0.0520(8) Uani 1 1 d . . . . .
C69 C 1.1200(3) 0.5913(2) 0.7458(2) 0.0567(9) Uani 1 1 d . . . . .
H69 H 1.175829 0.553180 0.738214 0.068 Uiso 1 1 calc R U . . .
C70 C 1.1332(4) 0.6714(3) 0.7204(2) 0.0723(12) Uani 1 1 d . . . . .
H70 H 1.196706 0.688445 0.693863 0.087 Uiso 1 1 calc R U . . .
C71 C 1.0553(4) 0.7258(3) 0.7335(3) 0.0762(12) Uani 1 1 d . . . . .
H71 H 1.063590 0.781358 0.714931 0.091 Uiso 1 1 calc R U . . .
C72 C 0.9642(4) 0.7003(3) 0.7736(3) 0.0800(13) Uani 1 1 d . . . . .
H72 H 0.911351 0.737689 0.785476 0.096 Uiso 1 1 calc R U . . .
C73 C 0.9485(3) 0.6199(3) 0.7971(3) 0.0726(11) Uani 1 1 d . . . . .
H73 H 0.884762 0.603051 0.823076 0.087 Uiso 1 1 calc R U . . .
C74 C 0.9437(16) 0.4345(12) 0.9395(7) 0.052(3) Uani 0.62(3) 1 d D U P B 1
H74A H 0.877990 0.421285 0.971631 0.062 Uiso 0.62(3) 1 calc R U P B 1
H74B H 0.953076 0.487842 0.935468 0.062 Uiso 0.62(3) 1 calc R U P B 1
C75 C 1.0271(10) 0.3709(9) 0.9819(8) 0.046(2) Uani 0.62(3) 1 d . U P B 1
C76 C 1.0144(11) 0.2896(10) 1.0225(9) 0.059(3) Uani 0.62(3) 1 d . U P B 1
H76 H 0.951613 0.274673 1.022767 0.071 Uiso 0.62(3) 1 calc R U P B 1
C77 C 1.0866(13) 0.2304(11) 1.0616(10) 0.082(4) Uani 0.62(3) 1 d . U P B 1
H77 H 1.075588 0.175035 1.085916 0.098 Uiso 0.62(3) 1 calc R U P B 1
C78 C 1.1779(10) 0.2507(13) 1.0662(9) 0.086(4) Uani 0.62(3) 1 d D U P B 1
H78 H 1.228617 0.209422 1.094302 0.103 Uiso 0.62(3) 1 calc R U P B 1
C79 C 1.1936(10) 0.3329(12) 1.0289(10) 0.072(4) Uani 0.62(3) 1 d D U P B 1
H79 H 1.254263 0.347764 1.032669 0.087 Uiso 0.62(3) 1 calc R U P B 1
C80 C 1.1196(9) 0.3921(10) 0.9864(9) 0.064(3) Uani 0.62(3) 1 d . U P B 1
H80 H 1.130914 0.447435 0.960086 0.077 Uiso 0.62(3) 1 calc R U P B 1
C74' C 0.941(3) 0.4516(19) 0.9321(12) 0.051(4) Uani 0.38(3) 1 d D U P B 2
H74C H 0.877800 0.437080 0.967825 0.061 Uiso 0.38(3) 1 calc R U P B 2
H74D H 0.945405 0.508916 0.919590 0.061 Uiso 0.38(3) 1 calc R U P B 2
C75' C 1.0304(19) 0.3972(15) 0.9710(14) 0.051(4) Uani 0.38(3) 1 d D U P B 2
C76' C 1.026(2) 0.3140(17) 1.0105(16) 0.068(5) Uani 0.38(3) 1 d D U P B 2
H76' H 0.969460 0.293575 1.007642 0.082 Uiso 0.38(3) 1 calc R U P B 2
C77' C 1.106(3) 0.257(2) 1.056(2) 0.103(10) Uani 0.38(3) 1 d D U P B 2
H77' H 1.101258 0.201077 1.088536 0.124 Uiso 0.38(3) 1 calc R U P B 2
C78' C 1.1903(19) 0.2926(18) 1.0483(14) 0.077(7) Uani 0.38(3) 1 d D U P B 2
H78' H 1.247693 0.259360 1.073711 0.093 Uiso 0.38(3) 1 calc R U P B 2
C79' C 1.1926(16) 0.378(2) 1.0031(15) 0.084(6) Uani 0.38(3) 1 d D U P B 2
H79' H 1.251055 0.399723 1.000157 0.101 Uiso 0.38(3) 1 calc R U P B 2
C80' C 1.1122(16) 0.4295(18) 0.9630(15) 0.073(5) Uani 0.38(3) 1 d D U P B 2
H80' H 1.115806 0.485757 0.931221 0.087 Uiso 0.38(3) 1 calc R U P B 2
C81 C 0.5565(3) 0.2743(3) 0.9143(2) 0.0601(9) Uani 1 1 d . . . . .
H81A H 0.574(3) 0.316(2) 0.924(2) 0.055(11) Uiso 1 1 d . . . . .
H81B H 0.609(4) 0.224(3) 0.944(3) 0.086(15) Uiso 1 1 d . . . . .
C82 C 0.4557(4) 0.2552(4) 0.9650(3) 0.0909(16) Uani 1 1 d . . . . .
H82A H 0.400629 0.298459 0.940910 0.136 Uiso 1 1 calc R U . . .
H82B H 0.459456 0.252052 1.015913 0.136 Uiso 1 1 calc R U . . .
H82C H 0.442204 0.202776 0.970780 0.136 Uiso 1 1 calc R U . . .
C83 C 0.4548(3) 0.4074(2) 0.7520(2) 0.0629(10) Uani 1 1 d . . . . .
H83A H 0.497737 0.447507 0.712581 0.075 Uiso 1 1 calc R U . . .
H83B H 0.409390 0.397688 0.724127 0.075 Uiso 1 1 calc R U . . .
C84 C 0.3882(4) 0.4474(3) 0.8018(3) 0.0846(14) Uani 1 1 d . . . . .
H84A H 0.334915 0.414296 0.833960 0.127 Uiso 1 1 calc R U . . .
H84B H 0.356744 0.502153 0.768619 0.127 Uiso 1 1 calc R U . . .
H84C H 0.429964 0.451716 0.834921 0.127 Uiso 1 1 calc R U . . .
C85 C 0.4766(4) 0.2096(3) 0.8086(3) 0.0748(11) Uani 1 1 d D . . . .
H85A H 0.423(2) 0.223(3) 0.8437(18) 0.112 Uiso 1 1 d D U . . .
H85B H 0.504(4) 0.1527(8) 0.832(3) 0.112 Uiso 1 1 d D U . . .
C86 C 0.4246(4) 0.2294(4) 0.7368(3) 0.0916(15) Uani 1 1 d . . . . .
H86A H 0.391655 0.286427 0.716598 0.137 Uiso 1 1 calc R U . . .
H86B H 0.373432 0.193382 0.751674 0.137 Uiso 1 1 calc R U . . .
H86C H 0.476067 0.220742 0.696808 0.137 Uiso 1 1 calc R U . . .
C87 C 0.7044(4) 0.0587(3) 0.8746(3) 0.0699(11) Uani 1 1 d D . . . .
H87A H 0.685(4) 0.049(3) 0.8349(18) 0.099(17) Uiso 1 1 d D . . . .
H87B H 0.630(4) 0.084(3) 0.903(3) 0.099(16) Uiso 1 1 d . . . . .
C88 C 0.7327(6) -0.0290(4) 0.9383(3) 0.118(2) Uani 1 1 d . . . . .
H88A H 0.792721 -0.057539 0.918199 0.177 Uiso 1 1 calc R U . . .
H88B H 0.675390 -0.059416 0.953188 0.177 Uiso 1 1 calc R U . . .
H88C H 0.747631 -0.025154 0.983506 0.177 Uiso 1 1 calc R U . . .
C89 C 0.9487(6) 0.0597(6) 0.8402(6) 0.062(3) Uani 0.579(12) 1 d . U P C 1
H89A H 0.984634 0.047798 0.884250 0.074 Uiso 0.579(12) 1 calc R U P C 1
H89B H 0.936970 0.007080 0.843793 0.074 Uiso 0.579(12) 1 calc R U P C 1
C90 C 1.0185(7) 0.1042(8) 0.7606(7) 0.093(3) Uani 0.579(12) 1 d . U P C 1
H90A H 0.984446 0.113552 0.716951 0.139 Uiso 0.579(12) 1 calc R U P C 1
H90B H 1.084409 0.069439 0.759739 0.139 Uiso 0.579(12) 1 calc R U P C 1
H90C H 1.029274 0.156616 0.756551 0.139 Uiso 0.579(12) 1 calc R U P C 1
C91 C 0.7909(11) 0.1342(7) 0.9539(8) 0.100(4) Uani 0.541(12) 1 d D U P C 1
H91A H 0.724868 0.171036 0.948203 0.120 Uiso 0.541(12) 1 calc R U P C 1
H91B H 0.772292 0.079233 0.987781 0.120 Uiso 0.541(12) 1 calc R U P C 1
C92 C 0.8306(17) 0.1516(10) 1.0120(10) 0.197(8) Uani 0.541(12) 1 d D U P C 1
H92A H 0.893996 0.174749 0.988705 0.296 Uiso 0.541(12) 1 calc R U P C 1
H92B H 0.843577 0.100563 1.058089 0.296 Uiso 0.541(12) 1 calc R U P C 1
H92C H 0.779718 0.190526 1.026632 0.296 Uiso 0.541(12) 1 calc R U P C 1
C89' C 0.9635(13) 0.0909(7) 0.7986(10) 0.076(4) Uani 0.421(12) 1 d D U P C 2
H89C H 0.955468 0.085546 0.751864 0.091 Uiso 0.421(12) 1 calc R U P C 2
H89D H 1.004823 0.135151 0.781710 0.091 Uiso 0.421(12) 1 calc R U P C 2
C90' C 1.0238(10) 0.0112(7) 0.8507(9) 0.113(6) Uani 0.421(12) 1 d D U P C 2
H90D H 1.025439 0.012464 0.900158 0.170 Uiso 0.421(12) 1 calc R U P C 2
H90E H 1.093468 0.004978 0.825650 0.170 Uiso 0.421(12) 1 calc R U P C 2
H90F H 0.990992 -0.034965 0.859800 0.170 Uiso 0.421(12) 1 calc R U P C 2
C91' C 0.8350(10) 0.1513(6) 0.9397(6) 0.063(3) Uani 0.459(12) 1 d D U P C 2
H91C H 0.894961 0.179308 0.926607 0.075 Uiso 0.459(12) 1 calc R U P C 2
H91D H 0.773913 0.187211 0.950175 0.075 Uiso 0.459(12) 1 calc R U P C 2
C92' C 0.8491(13) 0.0690(9) 1.0123(8) 0.123(6) Uani 0.459(12) 1 d D U P C 2
H92D H 0.782195 0.053988 1.038735 0.184 Uiso 0.459(12) 1 calc R U P C 2
H92E H 0.886144 0.074895 1.047241 0.184 Uiso 0.459(12) 1 calc R U P C 2
H92F H 0.887814 0.026337 0.996628 0.184 Uiso 0.459(12) 1 calc R U P C 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N1 2.335(2) . ?
Y1 C2 2.371(3) . ?
Y1 N2 2.392(2) . ?
Y1 C1 2.432(3) . ?
Y1 C85 2.611(5) . ?
Y1 C87 2.723(4) . ?
Y1 C3 2.841(3) . ?
Y1 Al1 3.0335(10) . ?
Y1 Al2 3.0830(11) . ?
Y1 H85B 2.45(5) . ?
Y1 H87A 2.34(4) . ?
Y2 N4 2.328(2) . ?
Y2 C1 2.377(3) . ?
Y2 N5 2.384(3) . ?
Y2 C2 2.405(3) . ?
Y2 C81 2.745(4) . ?
Y2 C42 2.817(3) . ?
Y2 Al2 3.0205(12) . ?
Y2 Al1 3.1233(10) . ?
Y2 H81B 2.52(5) . ?
Al1 C1 1.976(3) . ?
Al1 C83 1.987(4) . ?
Al1 C81 2.050(4) . ?
Al1 C85 2.089(5) . ?
Al2 C89 1.947(8) . ?
Al2 C2 1.977(4) . ?
Al2 C87 2.057(5) . ?
Al2 C89' 2.104(18) . ?
Al2 C91 2.114(15) . ?
Al2 C91' 2.122(10) . ?
N1 C3 1.346(4) . ?
N1 C4 1.432(4) . ?
N2 C3 1.348(4) . ?
N2 C16 1.424(4) . ?
N3 C3 1.378(4) . ?
N3 C35' 1.459(4) . ?
N3 C35 1.459(4) . ?
N3 C28 1.478(4) . ?
N4 C42 1.320(4) . ?
N4 C43 1.441(4) . ?
N5 C42 1.350(4) . ?
N5 C55 1.429(4) . ?
N6 C42 1.386(4) . ?
N6 C67 1.467(4) . ?
N6 C74' 1.472(14) . ?
N6 C74 1.486(9) . ?
C1 C2 1.550(5) . ?
C1 H1 0.95(4) . ?
C2 H2 0.960(2) . ?
C4 C5 1.412(4) . ?
C4 C9 1.417(4) . ?
C5 C6 1.391(5) . ?
C5 C10 1.510(5) . ?
C6 C7 1.374(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.518(5) . ?
C10 C12 1.521(7) . ?
C10 C11 1.523(6) . ?
C10 H10 1.0000 . ?
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 C14 1.511(5) . ?
C13 C15 1.533(6) . ?
C13 H13 1.0000 . ?
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 C21 1.406(5) . ?
C16 C17 1.424(5) . ?
C17 C18 1.388(5) . ?
C17 C22 1.510(6) . ?
C18 C19 1.357(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.354(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.407(6) . ?
C20 H20 0.9500 . ?
C21 C25 1.513(7) . ?
C22 C23 1.526(6) . ?
C22 C24 1.531(6) . ?
C22 H22 1.0000 . ?
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 C26 1.524(8) . ?
C25 C27 1.545(8) . ?
C25 H25 1.0000 . ?
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 1.513(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.386(5) . ?
C29 C34 1.386(6) . ?
C30 C31 1.399(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.350(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.359(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.37(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.41(3) . ?
C36 C41 1.42(2) . ?
C37 C38 1.384(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.36(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.41(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C35' C36' 1.65(3) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' C37' 1.34(3) . ?
C36' C41' 1.391(17) . ?
C37' C38' 1.39(2) . ?
C37' H37' 0.9500 . ?
C38' C39' 1.370(17) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.394(17) . ?
C39' H39' 0.9500 . ?
C40' C41' 1.37(3) . ?
C40' H40' 0.9500 . ?
C41' H41' 0.9500 . ?
C43 C48 1.403(5) . ?
C43 C44 1.404(5) . ?
C44 C45 1.407(5) . ?
C44 C49 1.524(6) . ?
C45 C46 1.347(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(5) . ?
C47 H47 0.9500 . ?
C48 C52 1.521(6) . ?
C49 C51 1.497(7) . ?
C49 C50 1.519(6) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.528(6) . ?
C52 C53 1.535(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.408(5) . ?
C55 C56 1.419(5) . ?
C56 C57 1.403(5) . ?
C56 C61 1.505(5) . ?
C57 C58 1.365(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.366(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.411(6) . ?
C59 H59 0.9500 . ?
C60 C64 1.506(6) . ?
C61 C62 1.521(6) . ?
C61 C63 1.535(5) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.540(5) . ?
C64 C66 1.543(6) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.510(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.377(5) . ?
C68 C73 1.389(6) . ?
C69 C70 1.378(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.359(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.377(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.400(6) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.505(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.384(12) . ?
C75 C80 1.425(16) . ?
C76 C77 1.35(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.40(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.406(14) . ?
C78 H78 0.9500 . ?
C79 C80 1.390(18) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C74' C75' 1.488(18) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75' C80' 1.32(3) . ?
C75' C76' 1.388(15) . ?
C76' C77' 1.46(4) . ?
C76' H76' 0.9500 . ?
C77' C78' 1.388(18) . ?
C77' H77' 0.9500 . ?
C78' C79' 1.42(3) . ?
C78' H78' 0.9500 . ?
C79' C80' 1.390(17) . ?
C79' H79' 0.9500 . ?
C80' H80' 0.9500 . ?
C81 C82 1.524(6) . ?
C81 H81A 0.96(4) . ?
C81 H81B 1.06(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.516(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.557(7) . ?
C85 H85A 0.9602(10) . ?
C85 H85B 0.9602(10) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.562(7) . ?
C87 H87A 0.960(2) . ?
C87 H87B 1.15(5) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.609(15) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.527(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C89' C90' 1.529(2) . ?
C89' H89C 0.9900 . ?
C89' H89D 0.9900 . ?
C90' H90D 0.9800 . ?
C90' H90E 0.9800 . ?
C90' H90F 0.9800 . ?
C91' C92' 1.552(13) . ?
C91' H91C 0.9900 . ?
C91' H91D 0.9900 . ?
C92' H92D 0.9800 . ?
C92' H92E 0.9800 . ?
C92' H92F 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
N1 Y1 C2 108.57(10) . . ?
N1 Y1 N2 56.11(8) . . ?
C2 Y1 N2 145.01(10) . . ?
N1 Y1 C1 107.91(10) . . ?
C2 Y1 C1 37.62(11) . . ?
N2 Y1 C1 163.57(10) . . ?
N1 Y1 C85 122.44(13) . . ?
C2 Y1 C85 111.99(14) . . ?
N2 Y1 C85 101.91(13) . . ?
C1 Y1 C85 83.17(13) . . ?
N1 Y1 C87 139.37(12) . . ?
C2 Y1 C87 79.80(13) . . ?
N2 Y1 C87 93.77(11) . . ?
C1 Y1 C87 102.12(13) . . ?
C85 Y1 C87 87.35(16) . . ?
N1 Y1 C3 28.02(8) . . ?
C2 Y1 C3 131.47(10) . . ?
N2 Y1 C3 28.22(8) . . ?
C1 Y1 C3 135.53(10) . . ?
C85 Y1 C3 113.10(13) . . ?
C87 Y1 C3 119.02(11) . . ?
N1 Y1 Al1 124.84(6) . . ?
C2 Y1 Al1 72.54(8) . . ?
N2 Y1 Al1 142.44(7) . . ?
C1 Y1 Al1 40.55(8) . . ?
C85 Y1 Al1 42.63(11) . . ?
C87 Y1 Al1 95.76(10) . . ?
C3 Y1 Al1 138.73(6) . . ?
N1 Y1 Al2 128.20(6) . . ?
C2 Y1 Al2 39.88(9) . . ?
N2 Y1 Al2 120.61(6) . . ?
C1 Y1 Al2 71.11(8) . . ?
C85 Y1 Al2 109.06(12) . . ?
C87 Y1 Al2 40.92(11) . . ?
C3 Y1 Al2 131.68(6) . . ?
Al1 Y1 Al2 88.96(3) . . ?
N1 Y1 H85B 130.8(13) . . ?
C2 Y1 H85B 117.2(13) . . ?
N2 Y1 H85B 91.5(12) . . ?
C1 Y1 H85B 98.0(10) . . ?
C85 Y1 H85B 21.57(5) . . ?
C87 Y1 H85B 69.0(7) . . ?
C3 Y1 H85B 111.4(13) . . ?
Al1 Y1 H85B 58.8(8) . . ?
Al2 Y1 H85B 99.3(12) . . ?
N1 Y1 H87A 122.7(7) . . ?
C2 Y1 H87A 96.6(7) . . ?
N2 Y1 H87A 73.7(3) . . ?
C1 Y1 H87A 122.2(3) . . ?
C85 Y1 H87A 91.2(12) . . ?
C87 Y1 H87A 20.1(3) . . ?
C3 Y1 H87A 99.5(4) . . ?
Al1 Y1 H87A 111.5(8) . . ?
Al2 Y1 H87A 56.7(7) . . ?
H85B Y1 H87A 70.1(12) . . ?
N4 Y2 C1 108.97(10) . . ?
N4 Y2 N5 56.19(9) . . ?
C1 Y2 N5 138.26(10) . . ?
N4 Y2 C2 98.38(10) . . ?
C1 Y2 C2 37.81(11) . . ?
N5 Y2 C2 153.87(10) . . ?
N4 Y2 C81 153.24(12) . . ?
C1 Y2 C81 78.95(11) . . ?
N5 Y2 C81 100.47(11) . . ?
C2 Y2 C81 102.43(12) . . ?
N4 Y2 C42 27.71(9) . . ?
C1 Y2 C42 128.40(10) . . ?
N5 Y2 C42 28.56(9) . . ?
C2 Y2 C42 126.03(10) . . ?
C81 Y2 C42 128.39(12) . . ?
N4 Y2 Al2 109.43(7) . . ?
C1 Y2 Al2 72.96(8) . . ?
N5 Y2 Al2 146.55(7) . . ?
C2 Y2 Al2 40.79(9) . . ?
C81 Y2 Al2 97.32(11) . . ?
C42 Y2 Al2 130.02(7) . . ?
N4 Y2 Al1 138.14(7) . . ?
C1 Y2 Al1 39.25(8) . . ?
N5 Y2 Al1 122.96(7) . . ?
C2 Y2 Al1 70.43(8) . . ?
C81 Y2 Al1 40.24(8) . . ?
C42 Y2 Al1 138.52(7) . . ?
Al2 Y2 Al1 88.44(3) . . ?
N4 Y2 H81B 159.3(11) . . ?
C1 Y2 H81B 90.6(11) . . ?
N5 Y2 H81B 104.6(11) . . ?
C2 Y2 H81B 101.4(11) . . ?
C81 Y2 H81B 22.7(12) . . ?
C42 Y2 H81B 132.4(11) . . ?
Al2 Y2 H81B 82.3(11) . . ?
Al1 Y2 H81B 56.5(12) . . ?
C1 Al1 C83 113.74(17) . . ?
C1 Al1 C81 108.52(15) . . ?
C83 Al1 C81 112.60(18) . . ?
C1 Al1 C85 110.94(17) . . ?
C83 Al1 C85 107.07(19) . . ?
C81 Al1 C85 103.5(2) . . ?
C1 Al1 Y1 53.15(9) . . ?
C83 Al1 Y1 129.25(12) . . ?
C81 Al1 Y1 117.98(14) . . ?
C85 Al1 Y1 57.81(14) . . ?
C1 Al1 Y2 49.53(10) . . ?
C83 Al1 Y2 123.79(13) . . ?
C81 Al1 Y2 59.89(11) . . ?
C85 Al1 Y2 129.13(14) . . ?
Y1 Al1 Y2 86.52(2) . . ?
C89 Al2 C2 121.6(3) . . ?
C89 Al2 C87 108.3(3) . . ?
C2 Al2 C87 108.70(16) . . ?
C2 Al2 C89' 100.1(4) . . ?
C87 Al2 C89' 119.5(4) . . ?
C89 Al2 C91 108.8(4) . . ?
C2 Al2 C91 112.6(3) . . ?
C87 Al2 C91 92.9(4) . . ?
C2 Al2 C91' 107.3(3) . . ?
C87 Al2 C91' 111.4(4) . . ?
C89' Al2 C91' 108.7(5) . . ?
C89 Al2 Y2 134.2(3) . . ?
C2 Al2 Y2 52.65(10) . . ?
C87 Al2 Y2 116.23(14) . . ?
C89' Al2 Y2 123.5(4) . . ?
C91 Al2 Y2 60.4(3) . . ?
C91' Al2 Y2 55.7(3) . . ?
C89 Al2 Y1 125.3(3) . . ?
C2 Al2 Y1 50.26(9) . . ?
C87 Al2 Y1 60.10(12) . . ?
C89' Al2 Y1 112.6(4) . . ?
C91 Al2 Y1 124.2(3) . . ?
C91' Al2 Y1 135.6(3) . . ?
Y2 Al2 Y1 87.47(3) . . ?
C3 N1 C4 131.1(3) . . ?
C3 N1 Y1 97.38(18) . . ?
C4 N1 Y1 130.16(18) . . ?
C3 N2 C16 126.4(3) . . ?
C3 N2 Y1 94.72(17) . . ?
C16 N2 Y1 135.03(19) . . ?
C3 N3 C35' 123.1(3) . . ?
C3 N3 C35 123.1(3) . . ?
C3 N3 C28 121.1(3) . . ?
C35' N3 C28 114.2(3) . . ?
C35 N3 C28 114.2(3) . . ?
C42 N4 C43 130.7(3) . . ?
C42 N4 Y2 97.22(18) . . ?
C43 N4 Y2 131.83(19) . . ?
C42 N5 C55 123.3(3) . . ?
C42 N5 Y2 93.83(18) . . ?
C55 N5 Y2 136.3(2) . . ?
C42 N6 C67 122.0(3) . . ?
C42 N6 C74' 125.1(14) . . ?
C67 N6 C74' 111.5(14) . . ?
C42 N6 C74 117.8(9) . . ?
C67 N6 C74 116.0(9) . . ?
C2 C1 Al1 133.3(2) . . ?
C2 C1 Y2 72.10(17) . . ?
Al1 C1 Y2 91.22(13) . . ?
C2 C1 Y1 69.03(16) . . ?
Al1 C1 Y1 86.30(11) . . ?
Y2 C1 Y1 122.67(14) . . ?
C2 C1 H1 115(2) . . ?
Al1 C1 H1 112(2) . . ?
Y2 C1 H1 117(2) . . ?
Y1 C1 H1 117(2) . . ?
C1 C2 Al2 134.0(2) . . ?
C1 C2 Y1 73.36(16) . . ?
Al2 C2 Y1 89.86(13) . . ?
C1 C2 Y2 70.09(17) . . ?
Al2 C2 Y2 86.56(13) . . ?
Y1 C2 Y2 124.14(14) . . ?
C1 C2 H2 121(2) . . ?
Al2 C2 H2 105(2) . . ?
Y1 C2 H2 121(2) . . ?
Y2 C2 H2 113(2) . . ?
N1 C3 N2 111.3(3) . . ?
N1 C3 N3 125.3(3) . . ?
N2 C3 N3 123.4(3) . . ?
N1 C3 Y1 54.60(15) . . ?
N2 C3 Y1 57.07(15) . . ?
N3 C3 Y1 172.6(2) . . ?
C5 C4 C9 119.9(3) . . ?
C5 C4 N1 122.3(3) . . ?
C9 C4 N1 117.5(3) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 C10 119.0(3) . . ?
C4 C5 C10 122.4(3) . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C4 118.6(3) . . ?
C8 C9 C13 120.1(3) . . ?
C4 C9 C13 121.3(3) . . ?
C5 C10 C12 109.6(4) . . ?
C5 C10 C11 113.7(4) . . ?
C12 C10 C11 107.3(5) . . ?
C5 C10 H10 108.7 . . ?
C12 C10 H10 108.7 . . ?
C11 C10 H10 108.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C9 114.7(3) . . ?
C14 C13 C15 109.6(3) . . ?
C9 C13 C15 110.2(3) . . ?
C14 C13 H13 107.3 . . ?
C9 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.8(3) . . ?
C21 C16 N2 119.0(3) . . ?
C17 C16 N2 122.0(3) . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 C22 120.1(4) . . ?
C16 C17 C22 121.3(3) . . ?
C19 C18 C17 122.9(5) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 122.2(5) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C20 118.6(5) . . ?
C16 C21 C25 122.1(4) . . ?
C20 C21 C25 119.3(4) . . ?
C17 C22 C23 109.9(3) . . ?
C17 C22 C24 114.9(4) . . ?
C23 C22 C24 109.1(4) . . ?
C17 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 111.0(5) . . ?
C21 C25 C27 112.1(5) . . ?
C26 C25 C27 109.5(5) . . ?
C21 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 114.2(3) . . ?
N3 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
N3 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C34 118.5(4) . . ?
C30 C29 C28 120.1(4) . . ?
C34 C29 C28 121.3(4) . . ?
C29 C30 C31 120.1(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 121.0(5) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C34 119.6(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 120.4(5) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 N3 116.9(10) . . ?
C36 C35 H35A 108.1 . . ?
N3 C35 H35A 108.1 . . ?
C36 C35 H35B 108.1 . . ?
N3 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
C35 C36 C37 123.1(17) . . ?
C35 C36 C41 124(2) . . ?
C37 C36 C41 112(2) . . ?
C38 C37 C36 122.9(14) . . ?
C38 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C37 C38 C39 120.4(11) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 121.7(12) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 115.8(15) . . ?
C39 C40 H40 122.1 . . ?
C41 C40 H40 122.1 . . ?
C40 C41 C36 126.6(18) . . ?
C40 C41 H41 116.7 . . ?
C36 C41 H41 116.7 . . ?
N3 C35' C36' 113.2(10) . . ?
N3 C35' H35C 108.9 . . ?
C36' C35' H35C 108.9 . . ?
N3 C35' H35D 108.9 . . ?
C36' C35' H35D 108.9 . . ?
H35C C35' H35D 107.8 . . ?
C37' C36' C41' 123(2) . . ?
C37' C36' C35' 118.0(14) . . ?
C41' C36' C35' 119(2) . . ?
C36' C37' C38' 117.9(17) . . ?
C36' C37' H37' 121.1 . . ?
C38' C37' H37' 121.1 . . ?
C39' C38' C37' 121.4(17) . . ?
C39' C38' H38' 119.3 . . ?
C37' C38' H38' 119.3 . . ?
C38' C39' C40' 118.0(19) . . ?
C38' C39' H39' 121.0 . . ?
C40' C39' H39' 121.0 . . ?
C41' C40' C39' 121.2(18) . . ?
C41' C40' H40' 119.4 . . ?
C39' C40' H40' 119.4 . . ?
C40' C41' C36' 117.4(19) . . ?
C40' C41' H41' 121.3 . . ?
C36' C41' H41' 121.3 . . ?
N4 C42 N5 112.5(3) . . ?
N4 C42 N6 126.2(3) . . ?
N5 C42 N6 121.3(3) . . ?
N4 C42 Y2 55.07(15) . . ?
N5 C42 Y2 57.61(15) . . ?
N6 C42 Y2 175.5(2) . . ?
C48 C43 C44 121.1(3) . . ?
C48 C43 N4 116.7(3) . . ?
C44 C43 N4 122.0(3) . . ?
C43 C44 C45 116.9(4) . . ?
C43 C44 C49 123.4(3) . . ?
C45 C44 C49 119.7(4) . . ?
C46 C45 C44 122.8(4) . . ?
C46 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
C45 C46 C47 119.6(4) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 121.3(4) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 118.3(4) . . ?
C47 C48 C52 118.5(3) . . ?
C43 C48 C52 123.1(3) . . ?
C51 C49 C50 107.5(4) . . ?
C51 C49 C44 112.2(4) . . ?
C50 C49 C44 113.4(4) . . ?
C51 C49 H49 107.8 . . ?
C50 C49 H49 107.8 . . ?
C44 C49 H49 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C54 110.3(3) . . ?
C48 C52 C53 113.2(3) . . ?
C54 C52 C53 110.4(3) . . ?
C48 C52 H52 107.6 . . ?
C54 C52 H52 107.6 . . ?
C53 C52 H52 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 120.1(3) . . ?
C60 C55 N5 119.2(3) . . ?
C56 C55 N5 120.7(3) . . ?
C57 C56 C55 118.1(4) . . ?
C57 C56 C61 119.6(4) . . ?
C55 C56 C61 122.0(3) . . ?
C58 C57 C56 121.8(5) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C57 C58 C59 120.1(4) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C59 C60 121.4(4) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C55 C60 C59 118.4(4) . . ?
C55 C60 C64 121.5(3) . . ?
C59 C60 C64 120.1(4) . . ?
C56 C61 C62 109.9(3) . . ?
C56 C61 C63 114.8(3) . . ?
C62 C61 C63 108.5(4) . . ?
C56 C61 H61 107.8 . . ?
C62 C61 H61 107.8 . . ?
C63 C61 H61 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 C65 111.5(4) . . ?
C60 C64 C66 112.3(4) . . ?
C65 C64 C66 109.6(3) . . ?
C60 C64 H64 107.8 . . ?
C65 C64 H64 107.8 . . ?
C66 C64 H64 107.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N6 C67 C68 115.2(3) . . ?
N6 C67 H67A 108.5 . . ?
C68 C67 H67A 108.5 . . ?
N6 C67 H67B 108.5 . . ?
C68 C67 H67B 108.5 . . ?
H67A C67 H67B 107.5 . . ?
C69 C68 C73 119.0(4) . . ?
C69 C68 C67 117.4(3) . . ?
C73 C68 C67 123.6(3) . . ?
C68 C69 C70 121.5(4) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C71 C70 C69 119.9(4) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 119.8(4) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C73 120.8(5) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C68 C73 C72 118.8(4) . . ?
C68 C73 H73 120.6 . . ?
C72 C73 H73 120.6 . . ?
N6 C74 C75 117.6(12) . . ?
N6 C74 H74A 107.9 . . ?
C75 C74 H74A 107.9 . . ?
N6 C74 H74B 107.9 . . ?
C75 C74 H74B 107.9 . . ?
H74A C74 H74B 107.2 . . ?
C76 C75 C80 116.9(10) . . ?
C76 C75 C74 121.1(11) . . ?
C80 C75 C74 121.9(11) . . ?
C77 C76 C75 123.3(13) . . ?
C77 C76 H76 118.3 . . ?
C75 C76 H76 118.3 . . ?
C76 C77 C78 120.0(14) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C79 119.3(13) . . ?
C77 C78 H78 120.4 . . ?
C79 C78 H78 120.4 . . ?
C80 C79 C78 119.5(11) . . ?
C80 C79 H79 120.3 . . ?
C78 C79 H79 120.3 . . ?
C79 C80 C75 120.9(10) . . ?
C79 C80 H80 119.6 . . ?
C75 C80 H80 119.6 . . ?
N6 C74' C75' 111.6(19) . . ?
N6 C74' H74C 109.3 . . ?
C75' C74' H74C 109.3 . . ?
N6 C74' H74D 109.3 . . ?
C75' C74' H74D 109.3 . . ?
H74C C74' H74D 108.0 . . ?
C80' C75' C76' 123(2) . . ?
C80' C75' C74' 118.7(18) . . ?
C76' C75' C74' 118(2) . . ?
C75' C76' C77' 122(2) . . ?
C75' C76' H76' 119.1 . . ?
C77' C76' H76' 119.1 . . ?
C78' C77' C76' 113(2) . . ?
C78' C77' H77' 123.3 . . ?
C76' C77' H77' 123.3 . . ?
C77' C78' C79' 122(2) . . ?
C77' C78' H78' 119.1 . . ?
C79' C78' H78' 119.1 . . ?
C80' C79' C78' 122(2) . . ?
C80' C79' H79' 118.9 . . ?
C78' C79' H79' 118.9 . . ?
C75' C80' C79' 117(2) . . ?
C75' C80' H80' 121.4 . . ?
C79' C80' H80' 121.4 . . ?
C82 C81 Al1 111.8(3) . . ?
C82 C81 Y2 167.8(3) . . ?
Al1 C81 Y2 79.87(12) . . ?
C82 C81 H81A 104(2) . . ?
Al1 C81 H81A 116(2) . . ?
Y2 C81 H81A 72(2) . . ?
C82 C81 H81B 103(3) . . ?
Al1 C81 H81B 119(3) . . ?
Y2 C81 H81B 67(3) . . ?
H81A C81 H81B 101(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 Al1 119.4(3) . . ?
C84 C83 H83A 107.5 . . ?
Al1 C83 H83A 107.5 . . ?
C84 C83 H83B 107.5 . . ?
Al1 C83 H83B 107.5 . . ?
H83A C83 H83B 107.0 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 Al1 115.2(4) . . ?
C86 C85 Y1 90.6(3) . . ?
Al1 C85 Y1 79.56(15) . . ?
C86 C85 H85A 105(3) . . ?
Al1 C85 H85A 87(3) . . ?
Y1 C85 H85A 163(3) . . ?
C86 C85 H85B 111(4) . . ?
Al1 C85 H85B 124(3) . . ?
Y1 C85 H85B 70(3) . . ?
H85A C85 H85B 110(4) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 Al2 111.2(4) . . ?
C88 C87 Y1 160.4(4) . . ?
Al2 C87 Y1 78.98(15) . . ?
C88 C87 H87A 104(3) . . ?
Al2 C87 H87A 119(3) . . ?
Y1 C87 H87A 57(3) . . ?
C88 C87 H87B 103(3) . . ?
Al2 C87 H87B 113(3) . . ?
Y1 C87 H87B 87(3) . . ?
H87A C87 H87B 106(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 Al2 111.0(6) . . ?
C90 C89 H89A 109.4 . . ?
Al2 C89 H89A 109.4 . . ?
C90 C89 H89B 109.4 . . ?
Al2 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 Al2 147.4(13) . . ?
C92 C91 H91A 99.9 . . ?
Al2 C91 H91A 99.9 . . ?
C92 C91 H91B 99.9 . . ?
Al2 C91 H91B 99.9 . . ?
H91A C91 H91B 104.2 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90' C89' Al2 117.1(12) . . ?
C90' C89' H89C 108.0 . . ?
Al2 C89' H89C 108.0 . . ?
C90' C89' H89D 108.0 . . ?
Al2 C89' H89D 108.0 . . ?
H89C C89' H89D 107.3 . . ?
C89' C90' H90D 109.5 . . ?
C89' C90' H90E 109.5 . . ?
H90D C90' H90E 109.5 . . ?
C89' C90' H90F 109.5 . . ?
H90D C90' H90F 109.5 . . ?
H90E C90' H90F 109.5 . . ?
C92' C91' Al2 109.2(9) . . ?
C92' C91' H91C 109.9 . . ?
Al2 C91' H91C 109.9 . . ?
C92' C91' H91D 109.8 . . ?
Al2 C91' H91D 109.8 . . ?
H91C C91' H91D 108.3 . . ?
C91' C92' H92D 109.5 . . ?
C91' C92' H92E 109.5 . . ?
H92D C92' H92E 109.5 . . ?
C91' C92' H92F 109.5 . . ?
H92D C92' H92F 109.5 . . ?
H92E C92' H92F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 C1 C2 Al2 -10.1(5) . . . . ?
Y2 C1 C2 Al2 64.0(3) . . . . ?
Y1 C1 C2 Al2 -73.0(3) . . . . ?
Al1 C1 C2 Y1 62.9(3) . . . . ?
Y2 C1 C2 Y1 137.00(11) . . . . ?
Al1 C1 C2 Y2 -74.1(3) . . . . ?
Y1 C1 C2 Y2 -137.00(11) . . . . ?
C4 N1 C3 N2 -174.2(3) . . . . ?
Y1 N1 C3 N2 -6.7(2) . . . . ?
C4 N1 C3 N3 3.4(5) . . . . ?
Y1 N1 C3 N3 170.9(3) . . . . ?
C4 N1 C3 Y1 -167.6(4) . . . . ?
C16 N2 C3 N1 -153.9(3) . . . . ?
Y1 N2 C3 N1 6.5(2) . . . . ?
C16 N2 C3 N3 28.4(5) . . . . ?
Y1 N2 C3 N3 -171.2(2) . . . . ?
C16 N2 C3 Y1 -160.4(3) . . . . ?
C35' N3 C3 N1 11.9(5) . . . . ?
C35 N3 C3 N1 11.9(5) . . . . ?
C28 N3 C3 N1 -153.1(3) . . . . ?
C35' N3 C3 N2 -170.8(3) . . . . ?
C35 N3 C3 N2 -170.8(3) . . . . ?
C28 N3 C3 N2 24.2(4) . . . . ?
C3 N1 C4 C5 74.0(4) . . . . ?
Y1 N1 C4 C5 -89.8(3) . . . . ?
C3 N1 C4 C9 -111.4(4) . . . . ?
Y1 N1 C4 C9 84.8(3) . . . . ?
C9 C4 C5 C6 -2.8(5) . . . . ?
N1 C4 C5 C6 171.7(3) . . . . ?
C9 C4 C5 C10 179.6(3) . . . . ?
N1 C4 C5 C10 -5.9(5) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C10 C5 C6 C7 178.4(4) . . . . ?
C5 C6 C7 C8 1.4(6) . . . . ?
C6 C7 C8 C9 -1.4(6) . . . . ?
C7 C8 C9 C4 -0.7(5) . . . . ?
C7 C8 C9 C13 177.3(4) . . . . ?
C5 C4 C9 C8 2.8(5) . . . . ?
N1 C4 C9 C8 -172.0(3) . . . . ?
C5 C4 C9 C13 -175.2(3) . . . . ?
N1 C4 C9 C13 10.1(4) . . . . ?
C6 C5 C10 C12 -74.1(6) . . . . ?
C4 C5 C10 C12 103.5(5) . . . . ?
C6 C5 C10 C11 46.0(5) . . . . ?
C4 C5 C10 C11 -136.3(4) . . . . ?
C8 C9 C13 C14 40.8(5) . . . . ?
C4 C9 C13 C14 -141.3(4) . . . . ?
C8 C9 C13 C15 -83.5(4) . . . . ?
C4 C9 C13 C15 94.4(4) . . . . ?
C3 N2 C16 C21 -130.7(3) . . . . ?
Y1 N2 C16 C21 77.5(4) . . . . ?
C3 N2 C16 C17 54.9(4) . . . . ?
Y1 N2 C16 C17 -96.9(4) . . . . ?
C21 C16 C17 C18 4.1(5) . . . . ?
N2 C16 C17 C18 178.6(3) . . . . ?
C21 C16 C17 C22 -170.7(3) . . . . ?
N2 C16 C17 C22 3.8(5) . . . . ?
C16 C17 C18 C19 -2.2(6) . . . . ?
C22 C17 C18 C19 172.7(4) . . . . ?
C17 C18 C19 C20 -1.0(7) . . . . ?
C18 C19 C20 C21 2.2(7) . . . . ?
C17 C16 C21 C20 -3.0(5) . . . . ?
N2 C16 C21 C20 -177.6(3) . . . . ?
C17 C16 C21 C25 177.0(4) . . . . ?
N2 C16 C21 C25 2.4(5) . . . . ?
C19 C20 C21 C16 -0.2(6) . . . . ?
C19 C20 C21 C25 179.8(5) . . . . ?
C18 C17 C22 C23 -95.4(4) . . . . ?
C16 C17 C22 C23 79.3(4) . . . . ?
C18 C17 C22 C24 28.0(5) . . . . ?
C16 C17 C22 C24 -157.3(3) . . . . ?
C16 C21 C25 C26 -117.1(5) . . . . ?
C20 C21 C25 C26 62.8(6) . . . . ?
C16 C21 C25 C27 120.0(5) . . . . ?
C20 C21 C25 C27 -60.0(6) . . . . ?
C3 N3 C28 C29 105.3(3) . . . . ?
C35' N3 C28 C29 -61.0(4) . . . . ?
C35 N3 C28 C29 -61.0(4) . . . . ?
N3 C28 C29 C30 105.2(4) . . . . ?
N3 C28 C29 C34 -78.5(4) . . . . ?
C34 C29 C30 C31 1.4(6) . . . . ?
C28 C29 C30 C31 177.8(4) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
C30 C31 C32 C33 -0.3(9) . . . . ?
C31 C32 C33 C34 0.4(9) . . . . ?
C30 C29 C34 C33 -1.2(6) . . . . ?
C28 C29 C34 C33 -177.6(4) . . . . ?
C32 C33 C34 C29 0.3(8) . . . . ?
C3 N3 C35 C36 141.3(15) . . . . ?
C28 N3 C35 C36 -52.8(15) . . . . ?
N3 C35 C36 C37 127(2) . . . . ?
N3 C35 C36 C41 -58(3) . . . . ?
C35 C36 C37 C38 179.6(18) . . . . ?
C41 C36 C37 C38 4(3) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C37 C38 C39 C40 -4(2) . . . . ?
C38 C39 C40 C41 4(2) . . . . ?
C39 C40 C41 C36 0(3) . . . . ?
C35 C36 C41 C40 -179.4(17) . . . . ?
C37 C36 C41 C40 -4(3) . . . . ?
C3 N3 C35' C36' 136.3(12) . . . . ?
C28 N3 C35' C36' -57.7(12) . . . . ?
N3 C35' C36' C37' 155(2) . . . . ?
N3 C35' C36' C41' -27(3) . . . . ?
C41' C36' C37' C38' -3(4) . . . . ?
C35' C36' C37' C38' 174.4(17) . . . . ?
C36' C37' C38' C39' -2(3) . . . . ?
C37' C38' C39' C40' 9(3) . . . . ?
C38' C39' C40' C41' -10(3) . . . . ?
C39' C40' C41' C36' 5(3) . . . . ?
C37' C36' C41' C40' 2(4) . . . . ?
C35' C36' C41' C40' -175.5(18) . . . . ?
C43 N4 C42 N5 -179.5(3) . . . . ?
Y2 N4 C42 N5 -5.2(3) . . . . ?
C43 N4 C42 N6 0.4(6) . . . . ?
Y2 N4 C42 N6 174.7(3) . . . . ?
C43 N4 C42 Y2 -174.3(4) . . . . ?
C55 N5 C42 N4 -150.6(3) . . . . ?
Y2 N5 C42 N4 5.1(3) . . . . ?
C55 N5 C42 N6 29.5(5) . . . . ?
Y2 N5 C42 N6 -174.8(3) . . . . ?
C55 N5 C42 Y2 -155.6(3) . . . . ?
C67 N6 C42 N4 15.0(5) . . . . ?
C74' N6 C42 N4 -150.8(14) . . . . ?
C74 N6 C42 N4 -141.4(9) . . . . ?
C67 N6 C42 N5 -165.1(3) . . . . ?
C74' N6 C42 N5 29.1(15) . . . . ?
C74 N6 C42 N5 38.5(9) . . . . ?
C42 N4 C43 C48 -108.8(4) . . . . ?
Y2 N4 C43 C48 78.9(4) . . . . ?
C42 N4 C43 C44 75.9(5) . . . . ?
Y2 N4 C43 C44 -96.4(3) . . . . ?
C48 C43 C44 C45 -0.1(5) . . . . ?
N4 C43 C44 C45 175.0(3) . . . . ?
C48 C43 C44 C49 178.9(3) . . . . ?
N4 C43 C44 C49 -6.0(5) . . . . ?
C43 C44 C45 C46 0.0(6) . . . . ?
C49 C44 C45 C46 -179.0(4) . . . . ?
C44 C45 C46 C47 0.6(7) . . . . ?
C45 C46 C47 C48 -1.1(7) . . . . ?
C46 C47 C48 C43 1.0(6) . . . . ?
C46 C47 C48 C52 178.3(4) . . . . ?
C44 C43 C48 C47 -0.4(5) . . . . ?
N4 C43 C48 C47 -175.8(3) . . . . ?
C44 C43 C48 C52 -177.5(3) . . . . ?
N4 C43 C48 C52 7.1(5) . . . . ?
C43 C44 C49 C51 105.7(5) . . . . ?
C45 C44 C49 C51 -75.3(5) . . . . ?
C43 C44 C49 C50 -132.1(4) . . . . ?
C45 C44 C49 C50 46.8(5) . . . . ?
C47 C48 C52 C54 -73.3(4) . . . . ?
C43 C48 C52 C54 103.8(4) . . . . ?
C47 C48 C52 C53 50.8(5) . . . . ?
C43 C48 C52 C53 -132.1(3) . . . . ?
C42 N5 C55 C60 -125.4(3) . . . . ?
Y2 N5 C55 C60 91.1(4) . . . . ?
C42 N5 C55 C56 57.8(4) . . . . ?
Y2 N5 C55 C56 -85.6(4) . . . . ?
C60 C55 C56 C57 2.6(5) . . . . ?
N5 C55 C56 C57 179.3(3) . . . . ?
C60 C55 C56 C61 -170.9(3) . . . . ?
N5 C55 C56 C61 5.8(5) . . . . ?
C55 C56 C57 C58 -0.5(6) . . . . ?
C61 C56 C57 C58 173.1(4) . . . . ?
C56 C57 C58 C59 -1.8(8) . . . . ?
C57 C58 C59 C60 2.2(8) . . . . ?
C56 C55 C60 C59 -2.3(5) . . . . ?
N5 C55 C60 C59 -179.0(3) . . . . ?
C56 C55 C60 C64 177.6(3) . . . . ?
N5 C55 C60 C64 0.8(5) . . . . ?
C58 C59 C60 C55 -0.1(7) . . . . ?
C58 C59 C60 C64 -179.9(4) . . . . ?
C57 C56 C61 C62 -97.4(4) . . . . ?
C55 C56 C61 C62 76.0(4) . . . . ?
C57 C56 C61 C63 25.2(5) . . . . ?
C55 C56 C61 C63 -161.4(4) . . . . ?
C55 C60 C64 C65 -109.1(4) . . . . ?
C59 C60 C64 C65 70.8(5) . . . . ?
C55 C60 C64 C66 127.5(4) . . . . ?
C59 C60 C64 C66 -52.7(5) . . . . ?
C42 N6 C67 C68 137.8(3) . . . . ?
C74' N6 C67 C68 -54.6(13) . . . . ?
C74 N6 C67 C68 -65.4(9) . . . . ?
N6 C67 C68 C69 160.0(3) . . . . ?
N6 C67 C68 C73 -21.2(5) . . . . ?
C73 C68 C69 C70 -4.1(6) . . . . ?
C67 C68 C69 C70 174.7(4) . . . . ?
C68 C69 C70 C71 2.5(6) . . . . ?
C69 C70 C71 C72 1.6(7) . . . . ?
C70 C71 C72 C73 -4.0(7) . . . . ?
C69 C68 C73 C72 1.6(6) . . . . ?
C67 C68 C73 C72 -177.1(4) . . . . ?
C71 C72 C73 C68 2.4(7) . . . . ?
C42 N6 C74 C75 89.8(15) . . . . ?
C67 N6 C74 C75 -68.0(15) . . . . ?
N6 C74 C75 C76 -83.2(18) . . . . ?
N6 C74 C75 C80 100.9(17) . . . . ?
C80 C75 C76 C77 -4(2) . . . . ?
C74 C75 C76 C77 -179.8(15) . . . . ?
C75 C76 C77 C78 4(3) . . . . ?
C76 C77 C78 C79 -1(2) . . . . ?
C77 C78 C79 C80 -2(2) . . . . ?
C78 C79 C80 C75 2(2) . . . . ?
C76 C75 C80 C79 1.0(19) . . . . ?
C74 C75 C80 C79 177.0(12) . . . . ?
C42 N6 C74' C75' 99(2) . . . . ?
C67 N6 C74' C75' -68(2) . . . . ?
N6 C74' C75' C80' 101(3) . . . . ?
N6 C74' C75' C76' -75(3) . . . . ?
C80' C75' C76' C77' 10(4) . . . . ?
C74' C75' C76' C77' -174(3) . . . . ?
C75' C76' C77' C78' -7(4) . . . . ?
C76' C77' C78' C79' 4(5) . . . . ?
C77' C78' C79' C80' -1(4) . . . . ?
C76' C75' C80' C79' -7(4) . . . . ?
C74' C75' C80' C79' 177.0(19) . . . . ?
C78' C79' C80' C75' 3(4) . . . . ?

_refine_diff_density_max         1.603
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_210917a_a
_database_code_depnum_ccdc_archive 'CCDC 2259606'
loop_
_audit_author_name
_audit_author_address
Jone
;Fudan University
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H73 Al N3 Y'
_chemical_formula_sum            'C49 H66 Al N3 Y'
_chemical_formula_weight         812.93
_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'
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                   11.4571(12)
_cell_length_b                   19.681(3)
_cell_length_c                   21.041(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.503(3)
_cell_angle_gamma                90
_cell_volume                     4679.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6785
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.907
_cell_measurement_theta_min      2.291
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0849 before and 0.0711 after correction. The Ratio of minimum to maximum transmission is 0.9315. 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    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1745
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            92292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.963
_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           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                6014
_reflns_number_total             8690
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8690
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+0.5352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1101
_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. Restrained distances
 C1-C2 = C1'-C2'
 1.53 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1') \\sim Ueq, Uanis(C2')
\\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms
of 0.04
4. Others
 Sof(C1')=Sof(H1'1)=Sof(H1'2)=Sof(C2')=Sof(H2'1)=Sof(H2'2)=Sof(H2'3)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1'(H1'1,H1'2), C5(H5A,H5B), C7(H7A,H7B), C36(H36A,H36B),
 C43(H43A,H43B)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C26(H26), C27(H27), C28(H28), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C2'(H2'1,H2'2,H2'3), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C),
 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)
;
_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 0.80786(2) 0.29819(2) 0.37424(2) 0.03400(10) Uani 1 1 d . . . . .
Al1 Al 0.86888(8) 0.42523(5) 0.30410(5) 0.0473(3) Uani 1 1 d . . . . .
N2 N 0.78311(17) 0.27837(10) 0.47758(10) 0.0266(5) Uani 1 1 d . . . . .
N1 N 0.63112(18) 0.25441(10) 0.39986(10) 0.0269(5) Uani 1 1 d . . . . .
N3 N 0.63239(18) 0.20591(10) 0.50613(10) 0.0274(5) Uani 1 1 d . . . . .
C1 C 0.9431(8) 0.2212(3) 0.3433(4) 0.071(2) Uani 0.717(8) 1 d D U P A 1
H1A H 0.920072 0.218593 0.295939 0.085 Uiso 0.717(8) 1 calc R . P A 1
H1B H 1.018838 0.246455 0.350681 0.085 Uiso 0.717(8) 1 calc R . P A 1
C2 C 0.9791(7) 0.1494(3) 0.3623(3) 0.103(3) Uani 0.717(8) 1 d D U P A 1
H2A H 1.017183 0.148532 0.407587 0.154 Uiso 0.717(8) 1 calc GR . P A 1
H2B H 1.034804 0.132881 0.335140 0.154 Uiso 0.717(8) 1 calc GR . P A 1
H2C H 0.908902 0.120246 0.356584 0.154 Uiso 0.717(8) 1 calc GR . P A 1
C1' C 0.9095(12) 0.1959(9) 0.3499(10) 0.054(5) Uani 0.283(8) 1 d D U P A 2
H1'1 H 0.913774 0.164547 0.386981 0.065 Uiso 0.283(8) 1 calc R . P A 2
H1'2 H 0.861049 0.173438 0.312392 0.065 Uiso 0.283(8) 1 calc R . P A 2
C2' C 1.0339(13) 0.2054(9) 0.3350(10) 0.103(8) Uani 0.283(8) 1 d D U P A 2
H2'1 H 1.031758 0.237055 0.298881 0.154 Uiso 0.283(8) 1 calc GR . P A 2
H2'2 H 1.065077 0.161508 0.323579 0.154 Uiso 0.283(8) 1 calc GR . P A 2
H2'3 H 1.085132 0.223828 0.373032 0.154 Uiso 0.283(8) 1 calc GR . P A 2
C3 C 0.7146(4) 0.3671(3) 0.2788(2) 0.0727(13) Uani 1 1 d . . . . .
H3A H 0.682(3) 0.402(2) 0.244(2) 0.092(13) Uiso 1 1 d . . . . .
H3B H 0.654(4) 0.372(2) 0.305(2) 0.105(16) Uiso 1 1 d . . . . .
C4 C 0.7022(6) 0.3003(3) 0.2424(2) 0.100(2) Uani 1 1 d . U . . .
H4A H 0.779(4) 0.298(2) 0.216(2) 0.102(15) Uiso 1 1 d . . . . .
H4B H 0.717(3) 0.260(2) 0.269(2) 0.086(14) Uiso 1 1 d . . . . .
H4C H 0.624(4) 0.297(2) 0.219(3) 0.128(19) Uiso 1 1 d . . . . .
C5 C 0.8139(3) 0.51939(19) 0.3034(2) 0.0732(12) Uani 1 1 d . . . . .
H5A H 0.884452 0.548900 0.313551 0.088 Uiso 1 1 calc R . . . .
H5B H 0.775875 0.530290 0.258799 0.088 Uiso 1 1 calc R . . . .
C6 C 0.7274(4) 0.5394(2) 0.3485(2) 0.0925(15) Uani 1 1 d . . . . .
H6A H 0.658702 0.509056 0.341400 0.139 Uiso 1 1 calc GR . . . .
H6B H 0.701242 0.586384 0.339654 0.139 Uiso 1 1 calc GR . . . .
H6C H 0.767013 0.535642 0.393360 0.139 Uiso 1 1 calc GR . . . .
C7 C 0.9779(4) 0.4037(2) 0.2433(2) 0.0798(12) Uani 1 1 d . . . . .
H7A H 1.034606 0.369113 0.263947 0.096 Uiso 1 1 calc R . . . .
H7B H 0.930779 0.382066 0.204916 0.096 Uiso 1 1 calc R . . . .
C8 C 1.0477(4) 0.4597(2) 0.2203(3) 0.1032(17) Uani 1 1 d . . . . .
H8A H 0.993639 0.494446 0.198946 0.155 Uiso 1 1 calc GR . . . .
H8B H 1.095707 0.441609 0.189749 0.155 Uiso 1 1 calc GR . . . .
H8C H 1.099568 0.480000 0.257109 0.155 Uiso 1 1 calc GR . . . .
C9 C 0.9519(3) 0.39643(17) 0.39598(17) 0.0403(7) Uani 1 1 d . . . . .
H9A H 0.994(2) 0.3566(15) 0.3938(13) 0.037(8) Uiso 1 1 d . . . . .
H9B H 0.912(3) 0.3900(15) 0.4284(16) 0.046(9) Uiso 1 1 d . . . . .
C10 C 1.0412(3) 0.45471(18) 0.41578(19) 0.0635(10) Uani 1 1 d . . . . .
H10A H 1.090730 0.460799 0.382449 0.095 Uiso 1 1 calc GR . . . .
H10B H 1.091273 0.443367 0.456785 0.095 Uiso 1 1 calc GR . . . .
H10C H 0.997978 0.496865 0.420644 0.095 Uiso 1 1 calc GR . . . .
C11 C 0.6778(2) 0.24511(12) 0.46238(12) 0.0250(6) Uani 1 1 d . . . . .
C12 C 0.5222(2) 0.22733(13) 0.36553(12) 0.0286(6) Uani 1 1 d . . . . .
C13 C 0.4214(2) 0.27017(14) 0.35656(13) 0.0319(6) Uani 1 1 d . . . . .
C14 C 0.3145(3) 0.24447(15) 0.32438(14) 0.0406(7) Uani 1 1 d . . . . .
H14 H 0.245546 0.271983 0.320194 0.049 Uiso 1 1 calc R . . . .
C15 C 0.3067(3) 0.17979(16) 0.29841(15) 0.0483(8) Uani 1 1 d . . . . .
H15 H 0.232940 0.162759 0.277043 0.058 Uiso 1 1 calc R . . . .
C16 C 0.4063(3) 0.14070(15) 0.30387(14) 0.0435(8) Uani 1 1 d . . . . .
H16 H 0.401173 0.097053 0.284335 0.052 Uiso 1 1 calc R . . . .
C17 C 0.5158(2) 0.16257(13) 0.33718(13) 0.0330(6) Uani 1 1 d . . . . .
C18 C 0.6208(3) 0.11570(14) 0.34050(15) 0.0417(7) Uani 1 1 d . . . . .
H18 H 0.690527 0.138101 0.367179 0.050 Uiso 1 1 calc R . . . .
C19 C 0.5996(3) 0.04735(15) 0.37178(17) 0.0562(9) Uani 1 1 d . . . . .
H19A H 0.577430 0.055313 0.414191 0.084 Uiso 1 1 calc GR . . . .
H19B H 0.672229 0.020156 0.376763 0.084 Uiso 1 1 calc GR . . . .
H19C H 0.535732 0.022910 0.344378 0.084 Uiso 1 1 calc GR . . . .
C20 C 0.6506(3) 0.10253(19) 0.27308(17) 0.0645(10) Uani 1 1 d . . . . .
H20A H 0.584520 0.078753 0.246772 0.097 Uiso 1 1 calc GR . . . .
H20B H 0.722102 0.074489 0.276735 0.097 Uiso 1 1 calc GR . . . .
H20C H 0.664283 0.145929 0.252691 0.097 Uiso 1 1 calc GR . . . .
C21 C 0.4251(2) 0.34291(14) 0.38135(14) 0.0353(7) Uani 1 1 d . . . . .
H21 H 0.508066 0.352680 0.402627 0.042 Uiso 1 1 calc R . . . .
C22 C 0.3438(3) 0.35339(18) 0.43170(16) 0.0546(9) Uani 1 1 d . . . . .
H22A H 0.261239 0.346758 0.411404 0.082 Uiso 1 1 calc GR . . . .
H22B H 0.353999 0.399594 0.449080 0.082 Uiso 1 1 calc GR . . . .
H22C H 0.364220 0.320492 0.466732 0.082 Uiso 1 1 calc GR . . . .
C23 C 0.3934(3) 0.39342(15) 0.32593(15) 0.0482(8) Uani 1 1 d . . . . .
H23A H 0.445516 0.386245 0.294023 0.072 Uiso 1 1 calc GR . . . .
H23B H 0.403269 0.439884 0.342690 0.072 Uiso 1 1 calc GR . . . .
H23C H 0.310920 0.386479 0.305585 0.072 Uiso 1 1 calc GR . . . .
C24 C 0.8296(2) 0.30421(13) 0.54033(13) 0.0294(6) Uani 1 1 d . . . . .
C25 C 0.7662(2) 0.35287(13) 0.57031(13) 0.0337(7) Uani 1 1 d . . . . .
C26 C 0.8156(3) 0.37636(16) 0.63127(15) 0.0467(8) Uani 1 1 d . . . . .
H26 H 0.772732 0.408062 0.652490 0.056 Uiso 1 1 calc R . . . .
C27 C 0.9257(3) 0.35468(18) 0.66170(16) 0.0554(9) Uani 1 1 d . . . . .
H27 H 0.957105 0.370519 0.703703 0.067 Uiso 1 1 calc R . . . .
C28 C 0.9887(3) 0.31031(17) 0.63073(16) 0.0507(9) Uani 1 1 d . . . . .
H28 H 1.065333 0.296834 0.651175 0.061 Uiso 1 1 calc R . . . .
C29 C 0.9440(2) 0.28419(15) 0.57014(14) 0.0383(7) Uani 1 1 d . . . . .
C30 C 1.0174(2) 0.23376(17) 0.53903(16) 0.0471(8) Uani 1 1 d . . . . .
H30 H 0.968366 0.217761 0.497998 0.056 Uiso 1 1 calc R . . . .
C31 C 1.0505(3) 0.17138(18) 0.58207(19) 0.0603(10) Uani 1 1 d . . . . .
H31A H 1.100888 0.185512 0.622120 0.090 Uiso 1 1 calc GR . . . .
H31B H 1.093330 0.138659 0.559412 0.090 Uiso 1 1 calc GR . . . .
H31C H 0.978332 0.150162 0.592142 0.090 Uiso 1 1 calc GR . . . .
C32 C 1.1291(3) 0.2676(2) 0.52205(18) 0.0636(10) Uani 1 1 d . . . . .
H32A H 1.106424 0.306890 0.494106 0.095 Uiso 1 1 calc GR . . . .
H32B H 1.172220 0.234888 0.499547 0.095 Uiso 1 1 calc GR . . . .
H32C H 1.179856 0.282638 0.561657 0.095 Uiso 1 1 calc GR . . . .
C33 C 0.6506(2) 0.38312(14) 0.53570(14) 0.0359(7) Uani 1 1 d . . . . .
H33 H 0.603276 0.345266 0.512459 0.043 Uiso 1 1 calc R . . . .
C34 C 0.5745(3) 0.41608(16) 0.58078(17) 0.0538(9) Uani 1 1 d . . . . .
H34A H 0.612524 0.458079 0.598697 0.081 Uiso 1 1 calc GR . . . .
H34B H 0.566498 0.384650 0.615922 0.081 Uiso 1 1 calc GR . . . .
H34C H 0.496043 0.426588 0.556540 0.081 Uiso 1 1 calc GR . . . .
C35 C 0.6742(3) 0.43441(14) 0.48562(16) 0.0452(8) Uani 1 1 d . . . . .
H35A H 0.725551 0.470522 0.506569 0.068 Uiso 1 1 calc GR . . . .
H35B H 0.599092 0.454110 0.464592 0.068 Uiso 1 1 calc GR . . . .
H35C H 0.713142 0.411752 0.453316 0.068 Uiso 1 1 calc GR . . . .
C36 C 0.7103(2) 0.17320(13) 0.56039(13) 0.0306(6) Uani 1 1 d . . . . .
H36A H 0.673636 0.177751 0.599610 0.037 Uiso 1 1 calc R . . . .
H36B H 0.786645 0.197873 0.568210 0.037 Uiso 1 1 calc R . . . .
C37 C 0.7347(2) 0.09887(14) 0.55024(13) 0.0313(6) Uani 1 1 d . . . . .
C38 C 0.6952(3) 0.04942(15) 0.58800(15) 0.0426(7) Uani 1 1 d . . . . .
H38 H 0.646662 0.061756 0.618627 0.051 Uiso 1 1 calc R . . . .
C39 C 0.7259(3) -0.01843(17) 0.58166(19) 0.0604(10) Uani 1 1 d . . . . .
H39 H 0.698441 -0.052148 0.607946 0.072 Uiso 1 1 calc R . . . .
C40 C 0.7957(3) -0.03645(18) 0.5374(2) 0.0620(10) Uani 1 1 d . . . . .
H40 H 0.817391 -0.082668 0.533539 0.074 Uiso 1 1 calc R . . . .
C41 C 0.8347(3) 0.01202(19) 0.49839(19) 0.0598(10) Uani 1 1 d . . . . .
H41 H 0.882013 -0.000688 0.467267 0.072 Uiso 1 1 calc R . . . .
C42 C 0.8042(3) 0.07915(16) 0.50511(16) 0.0466(8) Uani 1 1 d . . . . .
H42 H 0.831242 0.112585 0.478378 0.056 Uiso 1 1 calc R . . . .
C43 C 0.5093(2) 0.18077(14) 0.49748(13) 0.0306(6) Uani 1 1 d . . . . .
H43A H 0.507549 0.132614 0.483752 0.037 Uiso 1 1 calc R . . . .
H43B H 0.460188 0.207221 0.462966 0.037 Uiso 1 1 calc R . . . .
C44 C 0.4574(2) 0.18658(13) 0.55867(12) 0.0273(6) Uani 1 1 d . . . . .
C45 C 0.4066(2) 0.13087(14) 0.58346(14) 0.0339(6) Uani 1 1 d . . . . .
H45 H 0.405863 0.088151 0.562378 0.041 Uiso 1 1 calc R . . . .
C46 C 0.3570(3) 0.13706(16) 0.63887(16) 0.0455(8) Uani 1 1 d . . . . .
H46 H 0.321738 0.098634 0.655410 0.055 Uiso 1 1 calc R . . . .
C47 C 0.3584(3) 0.19863(16) 0.67017(14) 0.0422(7) Uani 1 1 d . . . . .
H47 H 0.324332 0.202675 0.708221 0.051 Uiso 1 1 calc R . . . .
C48 C 0.4091(2) 0.25396(15) 0.64616(14) 0.0396(7) Uani 1 1 d . . . . .
H48 H 0.410692 0.296438 0.667726 0.047 Uiso 1 1 calc R . . . .
C49 C 0.4575(2) 0.24806(14) 0.59095(14) 0.0363(7) Uani 1 1 d . . . . .
H49 H 0.491836 0.286860 0.574509 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Al1 3.0429(10) . ?
Y1 N2 2.272(2) . ?
Y1 N1 2.344(2) . ?
Y1 C1 2.335(7) . ?
Y1 C1' 2.423(17) . ?
Y1 C3 2.512(4) . ?
Y1 H3B 2.54(4) . ?
Y1 C4 2.838(5) . ?
Y1 H4B 2.40(4) . ?
Y1 C9 2.534(3) . ?
Y1 H9A 2.40(3) . ?
Y1 H9B 2.35(3) . ?
Y1 C11 2.768(3) . ?
Al1 C3 2.099(4) . ?
Al1 C5 1.957(4) . ?
Al1 C7 1.976(4) . ?
Al1 C9 2.087(3) . ?
N2 C11 1.363(3) . ?
N2 C24 1.433(3) . ?
N1 C11 1.348(3) . ?
N1 C12 1.437(3) . ?
N3 C11 1.368(3) . ?
N3 C36 1.476(3) . ?
N3 C43 1.477(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1' H1'1 0.9900 . ?
C1' H1'2 0.9900 . ?
C1' C2' 1.520(5) . ?
C2' H2'1 0.9800 . ?
C2' H2'2 0.9800 . ?
C2' H2'3 0.9800 . ?
C3 H3A 1.02(4) . ?
C3 H3B 0.96(4) . ?
C3 C4 1.517(7) . ?
C4 H4A 1.11(5) . ?
C4 H4B 0.98(4) . ?
C4 H4C 0.95(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.533(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.489(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.93(3) . ?
C9 H9B 0.89(3) . ?
C9 C10 1.547(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.417(4) . ?
C12 C17 1.404(4) . ?
C13 C14 1.393(4) . ?
C13 C21 1.522(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(4) . ?
C17 C18 1.508(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.534(4) . ?
C18 C20 1.535(4) . ?
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 1.536(4) . ?
C21 C23 1.530(4) . ?
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 1.413(4) . ?
C24 C29 1.413(4) . ?
C25 C26 1.393(4) . ?
C25 C33 1.523(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(4) . ?
C29 C30 1.517(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.535(4) . ?
C30 C32 1.536(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 1.534(4) . ?
C33 C35 1.516(4) . ?
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 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.511(4) . ?
C37 C38 1.379(4) . ?
C37 C42 1.392(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(4) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.509(4) . ?
C44 C45 1.383(4) . ?
C44 C49 1.387(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.373(4) . ?
C49 H49 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 H3B 56.5(10) . . ?
Al1 Y1 H4B 84.9(10) . . ?
Al1 Y1 H9A 54.6(7) . . ?
Al1 Y1 H9B 57.7(8) . . ?
N2 Y1 Al1 132.85(6) . . ?
N2 Y1 N1 57.84(7) . . ?
N2 Y1 C1 110.4(2) . . ?
N2 Y1 C1' 101.5(5) . . ?
N2 Y1 C3 138.95(13) . . ?
N2 Y1 H3B 117.4(11) . . ?
N2 Y1 C4 146.87(13) . . ?
N2 Y1 H4B 136.2(10) . . ?
N2 Y1 C9 97.97(10) . . ?
N2 Y1 H9A 99.6(7) . . ?
N2 Y1 H9B 78.6(8) . . ?
N2 Y1 C11 29.33(7) . . ?
N1 Y1 Al1 133.63(5) . . ?
N1 Y1 C1' 101.9(3) . . ?
N1 Y1 C3 96.48(11) . . ?
N1 Y1 H3B 78.3(11) . . ?
N1 Y1 C4 89.14(13) . . ?
N1 Y1 H4B 80.6(10) . . ?
N1 Y1 C9 143.19(10) . . ?
N1 Y1 H9A 156.2(7) . . ?
N1 Y1 H9B 124.1(8) . . ?
N1 Y1 C11 29.10(7) . . ?
C1 Y1 Al1 100.50(16) . . ?
C1 Y1 N1 117.61(18) . . ?
C1 Y1 C3 110.0(2) . . ?
C1 Y1 H3B 129.8(11) . . ?
C1 Y1 C4 86.1(3) . . ?
C1 Y1 H4B 75.3(10) . . ?
C1 Y1 C9 95.9(2) . . ?
C1 Y1 H9A 75.3(7) . . ?
C1 Y1 H9B 109.0(8) . . ?
C1 Y1 C11 113.38(17) . . ?
C1' Y1 Al1 115.0(4) . . ?
C1' Y1 C3 115.8(5) . . ?
C1' Y1 H3B 131.6(11) . . ?
C1' Y1 C4 87.0(5) . . ?
C1' Y1 H4B 72.2(11) . . ?
C1' Y1 C9 110.5(3) . . ?
C1' Y1 H9A 89.4(8) . . ?
C1' Y1 H9B 121.1(8) . . ?
C1' Y1 C11 99.1(4) . . ?
C3 Y1 Al1 43.10(9) . . ?
C3 Y1 H3B 22.0(10) . . ?
C3 Y1 C4 32.22(17) . . ?
C3 Y1 H4B 51.1(10) . . ?
C3 Y1 C9 84.88(12) . . ?
C3 Y1 H9A 97.3(7) . . ?
C3 Y1 H9B 95.0(8) . . ?
C3 Y1 C11 122.32(11) . . ?
H3B Y1 H4B 60.0(14) . . ?
H3B Y1 H9A 109.8(13) . . ?
H3B Y1 H9B 95.1(12) . . ?
C4 Y1 Al1 66.99(11) . . ?
C4 Y1 H3B 44.8(11) . . ?
C4 Y1 H4B 19.3(10) . . ?
C4 Y1 H9A 112.6(7) . . ?
C4 Y1 H9B 124.2(8) . . ?
H4B Y1 H9A 123.1(12) . . ?
H4B Y1 H9B 142.6(13) . . ?
C9 Y1 Al1 42.75(8) . . ?
C9 Y1 H3B 92.2(10) . . ?
C9 Y1 C4 108.99(13) . . ?
C9 Y1 H4B 125.2(10) . . ?
C9 Y1 H9A 21.4(7) . . ?
C9 Y1 H9B 20.5(8) . . ?
C9 Y1 C11 125.00(10) . . ?
H9A Y1 H9B 35.2(9) . . ?
C11 Y1 Al1 145.81(5) . . ?
C11 Y1 H3B 101.4(11) . . ?
C11 Y1 C4 118.07(12) . . ?
C11 Y1 H4B 107.3(10) . . ?
C11 Y1 H9A 128.9(7) . . ?
C11 Y1 H9B 104.6(8) . . ?
C3 Al1 Y1 54.83(11) . . ?
C5 Al1 Y1 133.04(12) . . ?
C5 Al1 C3 104.92(19) . . ?
C5 Al1 C7 115.83(17) . . ?
C5 Al1 C9 111.19(17) . . ?
C7 Al1 Y1 110.97(13) . . ?
C7 Al1 C3 108.3(2) . . ?
C7 Al1 C9 107.53(17) . . ?
C9 Al1 Y1 55.51(9) . . ?
C9 Al1 C3 108.85(14) . . ?
C11 N2 Y1 95.93(15) . . ?
C11 N2 C24 124.5(2) . . ?
C24 N2 Y1 137.26(16) . . ?
C11 N1 Y1 93.18(15) . . ?
C11 N1 C12 127.7(2) . . ?
C12 N1 Y1 137.07(16) . . ?
C11 N3 C36 121.2(2) . . ?
C11 N3 C43 124.6(2) . . ?
C36 N3 C43 113.1(2) . . ?
Y1 C1 H1A 103.6 . . ?
Y1 C1 H1B 103.6 . . ?
H1A C1 H1B 105.3 . . ?
C2 C1 Y1 134.4(5) . . ?
C2 C1 H1A 103.6 . . ?
C2 C1 H1B 103.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Y1 C1' H1'1 108.3 . . ?
Y1 C1' H1'2 108.3 . . ?
H1'1 C1' H1'2 107.4 . . ?
C2' C1' Y1 116.1(12) . . ?
C2' C1' H1'1 108.3 . . ?
C2' C1' H1'2 108.3 . . ?
C1' C2' H2'1 109.5 . . ?
C1' C2' H2'2 109.5 . . ?
C1' C2' H2'3 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?
Y1 C3 H3A 171(2) . . ?
Y1 C3 H3B 80(3) . . ?
Al1 C3 Y1 82.07(12) . . ?
Al1 C3 H3A 90(2) . . ?
Al1 C3 H3B 117(3) . . ?
H3A C3 H3B 98(3) . . ?
C4 C3 Y1 85.8(3) . . ?
C4 C3 Al1 127.2(4) . . ?
C4 C3 H3A 103(2) . . ?
C4 C3 H3B 111(3) . . ?
Y1 C4 H4A 104(2) . . ?
Y1 C4 H4B 54(2) . . ?
Y1 C4 H4C 136(3) . . ?
C3 C4 Y1 62.0(2) . . ?
C3 C4 H4A 106(2) . . ?
C3 C4 H4B 115(2) . . ?
C3 C4 H4C 109(3) . . ?
H4A C4 H4B 100(3) . . ?
H4A C4 H4C 119(4) . . ?
H4B C4 H4C 108(4) . . ?
Al1 C5 H5A 107.7 . . ?
Al1 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
C6 C5 Al1 118.6(3) . . ?
C6 C5 H5A 107.7 . . ?
C6 C5 H5B 107.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Al1 C7 H7A 107.6 . . ?
Al1 C7 H7B 107.6 . . ?
H7A C7 H7B 107.0 . . ?
C8 C7 Al1 118.8(3) . . ?
C8 C7 H7A 107.6 . . ?
C8 C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Y1 C9 H9A 71.2(16) . . ?
Y1 C9 H9B 68(2) . . ?
Al1 C9 Y1 81.74(10) . . ?
Al1 C9 H9A 110.3(18) . . ?
Al1 C9 H9B 122(2) . . ?
H9A C9 H9B 105(3) . . ?
C10 C9 Y1 174.8(3) . . ?
C10 C9 Al1 103.2(2) . . ?
C10 C9 H9A 108.1(17) . . ?
C10 C9 H9B 107(2) . . ?
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 . . ?
N2 C11 Y1 54.74(13) . . ?
N2 C11 N3 122.2(2) . . ?
N1 C11 Y1 57.72(13) . . ?
N1 C11 N2 110.9(2) . . ?
N1 C11 N3 126.8(2) . . ?
N3 C11 Y1 165.99(17) . . ?
C13 C12 N1 117.9(2) . . ?
C17 C12 N1 122.0(2) . . ?
C17 C12 C13 120.0(2) . . ?
C12 C13 C21 122.5(2) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 C21 118.7(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C12 C17 C18 123.4(2) . . ?
C16 C17 C12 118.1(3) . . ?
C16 C17 C18 118.5(2) . . ?
C17 C18 H18 108.3 . . ?
C17 C18 C19 112.0(3) . . ?
C17 C18 C20 111.0(3) . . ?
C19 C18 H18 108.3 . . ?
C19 C18 C20 108.9(3) . . ?
C20 C18 H18 108.3 . . ?
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 112.1(2) . . ?
C13 C21 C23 111.1(2) . . ?
C22 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C23 C21 C22 110.1(3) . . ?
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 120.8(2) . . ?
C25 C24 C29 119.9(3) . . ?
C29 C24 N2 119.1(2) . . ?
C24 C25 C33 121.5(2) . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 C33 120.0(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(3) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.1(3) . . ?
C29 C28 H28 119.0 . . ?
C24 C29 C30 122.0(3) . . ?
C28 C29 C24 118.5(3) . . ?
C28 C29 C30 119.4(3) . . ?
C29 C30 H30 107.8 . . ?
C29 C30 C31 111.7(3) . . ?
C29 C30 C32 111.0(3) . . ?
C31 C30 H30 107.8 . . ?
C31 C30 C32 110.5(2) . . ?
C32 C30 H30 107.8 . . ?
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 107.5 . . ?
C25 C33 C34 114.0(3) . . ?
C34 C33 H33 107.5 . . ?
C35 C33 C25 110.6(2) . . ?
C35 C33 H33 107.5 . . ?
C35 C33 C34 109.5(2) . . ?
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 . . ?
N3 C36 H36A 108.6 . . ?
N3 C36 H36B 108.6 . . ?
N3 C36 C37 114.5(2) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C38 C37 C36 121.1(3) . . ?
C38 C37 C42 118.4(3) . . ?
C42 C37 C36 120.4(3) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(3) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 H41 120.4 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.3(3) . . ?
C41 C42 H42 119.3 . . ?
N3 C43 H43A 109.2 . . ?
N3 C43 H43B 109.2 . . ?
N3 C43 C44 111.8(2) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C45 C44 C43 120.7(2) . . ?
C45 C44 C49 118.2(3) . . ?
C49 C44 C43 121.0(2) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 119.3 . . ?
C48 C49 C44 121.3(3) . . ?
C48 C49 H49 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N2 C11 N1 -14.0(2) . . . . ?
Y1 N2 C11 N3 163.5(2) . . . . ?
Y1 N2 C24 C25 98.9(3) . . . . ?
Y1 N2 C24 C29 -76.5(3) . . . . ?
Y1 N1 C11 N2 13.5(2) . . . . ?
Y1 N1 C11 N3 -163.9(2) . . . . ?
Y1 N1 C12 C13 -101.9(3) . . . . ?
Y1 N1 C12 C17 73.3(3) . . . . ?
Al1 C3 C4 Y1 76.7(3) . . . . ?
N2 C24 C25 C26 -179.9(2) . . . . ?
N2 C24 C25 C33 -4.1(4) . . . . ?
N2 C24 C29 C28 179.2(2) . . . . ?
N2 C24 C29 C30 -2.7(4) . . . . ?
N1 C12 C13 C14 -178.9(2) . . . . ?
N1 C12 C13 C21 0.4(4) . . . . ?
N1 C12 C17 C16 -179.1(2) . . . . ?
N1 C12 C17 C18 0.5(4) . . . . ?
N3 C36 C37 C38 -114.7(3) . . . . ?
N3 C36 C37 C42 69.4(3) . . . . ?
N3 C43 C44 C45 -127.1(2) . . . . ?
N3 C43 C44 C49 54.0(3) . . . . ?
C11 N2 C24 C25 -59.4(3) . . . . ?
C11 N2 C24 C29 125.2(3) . . . . ?
C11 N1 C12 C13 98.9(3) . . . . ?
C11 N1 C12 C17 -85.8(3) . . . . ?
C11 N3 C36 C37 -100.1(3) . . . . ?
C11 N3 C43 C44 -137.9(2) . . . . ?
C12 N1 C11 Y1 166.0(3) . . . . ?
C12 N1 C11 N2 179.4(2) . . . . ?
C12 N1 C11 N3 2.1(4) . . . . ?
C12 C13 C14 C15 -3.4(4) . . . . ?
C12 C13 C21 C22 -117.4(3) . . . . ?
C12 C13 C21 C23 118.9(3) . . . . ?
C12 C17 C18 C19 121.8(3) . . . . ?
C12 C17 C18 C20 -116.3(3) . . . . ?
C13 C12 C17 C16 -3.9(4) . . . . ?
C13 C12 C17 C18 175.7(3) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C14 C13 C21 C22 62.0(3) . . . . ?
C14 C13 C21 C23 -61.7(3) . . . . ?
C14 C15 C16 C17 2.7(5) . . . . ?
C15 C16 C17 C12 -0.3(4) . . . . ?
C15 C16 C17 C18 -180.0(3) . . . . ?
C16 C17 C18 C19 -58.5(4) . . . . ?
C16 C17 C18 C20 63.4(3) . . . . ?
C17 C12 C13 C14 5.7(4) . . . . ?
C17 C12 C13 C21 -174.9(2) . . . . ?
C21 C13 C14 C15 177.2(3) . . . . ?
C24 N2 C11 Y1 165.4(3) . . . . ?
C24 N2 C11 N1 151.4(2) . . . . ?
C24 N2 C11 N3 -31.1(4) . . . . ?
C24 C25 C26 C27 1.9(4) . . . . ?
C24 C25 C33 C34 161.2(2) . . . . ?
C24 C25 C33 C35 -75.0(3) . . . . ?
C24 C29 C30 C31 -121.3(3) . . . . ?
C24 C29 C30 C32 114.9(3) . . . . ?
C25 C24 C29 C28 3.8(4) . . . . ?
C25 C24 C29 C30 -178.1(3) . . . . ?
C25 C26 C27 C28 1.5(5) . . . . ?
C26 C25 C33 C34 -23.1(4) . . . . ?
C26 C25 C33 C35 100.7(3) . . . . ?
C26 C27 C28 C29 -2.2(5) . . . . ?
C27 C28 C29 C24 -0.4(5) . . . . ?
C27 C28 C29 C30 -178.6(3) . . . . ?
C28 C29 C30 C31 56.8(4) . . . . ?
C28 C29 C30 C32 -67.0(4) . . . . ?
C29 C24 C25 C26 -4.5(4) . . . . ?
C29 C24 C25 C33 171.3(2) . . . . ?
C33 C25 C26 C27 -174.0(3) . . . . ?
C36 N3 C11 Y1 46.3(8) . . . . ?
C36 N3 C11 N2 -26.7(4) . . . . ?
C36 N3 C11 N1 150.4(2) . . . . ?
C36 N3 C43 C44 54.2(3) . . . . ?
C36 C37 C38 C39 -175.0(3) . . . . ?
C36 C37 C42 C41 175.2(3) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C37 C42 C41 -0.8(4) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
C39 C40 C41 C42 1.0(5) . . . . ?
C40 C41 C42 C37 -0.2(5) . . . . ?
C42 C37 C38 C39 1.0(4) . . . . ?
C43 N3 C11 Y1 -120.7(7) . . . . ?
C43 N3 C11 N2 166.4(2) . . . . ?
C43 N3 C11 N1 -16.5(4) . . . . ?
C43 N3 C36 C37 68.3(3) . . . . ?
C43 C44 C45 C46 -178.6(3) . . . . ?
C43 C44 C49 C48 179.1(2) . . . . ?
C44 C45 C46 C47 -0.5(4) . . . . ?
C45 C44 C49 C48 0.2(4) . . . . ?
C45 C46 C47 C48 0.1(5) . . . . ?
C46 C47 C48 C49 0.4(4) . . . . ?
C47 C48 C49 C44 -0.5(4) . . . . ?
C49 C44 C45 C46 0.4(4) . . . . ?

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

data_mo_210806a_a
_database_code_depnum_ccdc_archive 'CCDC 2259605'
loop_
_audit_author_name
_audit_author_address
Jone
;Fudan University
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-04-27
_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         'C49 H71 Al Lu N3'
_chemical_formula_sum            'C49 H73 Al Lu N3'
_chemical_formula_weight         906.05
_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'

_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                   11.4749(4)
_cell_length_b                   19.6122(7)
_cell_length_c                   20.9790(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.0880(10)
_cell_angle_gamma                90
_cell_volume                     4662.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.675
_cell_measurement_theta_min      2.224
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            111964
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7624
_reflns_number_total             9667
_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         0.586
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9667
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.014
_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)+(0.0236P)²+1.9937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0661
_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. Restrained distances
 C49-C48 = C49'-C48'
 1.53 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
C48 \\sim C48': within 2A with sigma of 0.02 and sigma for terminal atoms of
0.05
Uanis(C49) \\sim Ueq, Uanis(C49') \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C48) \\sim Ueq, Uanis(C48') \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Others
 Sof(C48')=Sof(H48c)=Sof(H48d)=Sof(C49')=Sof(H49d)=Sof(H49e)=Sof(H49f)=1-FVAR(1)
 Sof(C48)=Sof(H48a)=Sof(H48b)=Sof(C49)=Sof(H49a)=Sof(H49b)=Sof(H49c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C34(H34), C37(H37)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C21(H21a,H21b), C44(H44a,H44b), C46(H46a,H46b), C48(H48a,
 H48b), C48'(H48c,H48d)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32)
5.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C12(H12a,H12b,H12c), C13(H13a,H13b,
 H13c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C39(H39a,
 H39b,H39c), C41(H41a,H41b,H41c), C43(H43a,H43b,H43c), C45(H45a,H45b,H45c),
 C47(H47a,H47b,H47c), C49(H49a,H49b,H49c), C49'(H49d,H49e,H49f)
;
_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 0.19431(2) 0.70062(2) 0.62645(2) 0.03010(5) Uani 1 1 d . . . . .
Al1 Al 0.13212(9) 0.57583(5) 0.69556(5) 0.0414(2) Uani 1 1 d . . . . .
C1 C 0.3204(2) 0.75457(13) 0.53953(14) 0.0241(6) Uani 1 1 d . . . . .
C2 C 0.1701(2) 0.69497(14) 0.46166(14) 0.0276(6) Uani 1 1 d . . . . .
C3 C 0.2344(3) 0.64593(14) 0.43141(15) 0.0311(7) Uani 1 1 d . . . . .
C4 C 0.1855(3) 0.62239(17) 0.37045(16) 0.0439(8) Uani 1 1 d . . . . .
H4 H 0.228669 0.590729 0.349051 0.053 Uiso 1 1 calc R . . . .
C5 C 0.0761(3) 0.6438(2) 0.34028(18) 0.0533(10) Uani 1 1 d . . . . .
H5 H 0.045332 0.627591 0.298318 0.064 Uiso 1 1 calc R . . . .
C6 C 0.0122(3) 0.68845(19) 0.37105(18) 0.0496(9) Uani 1 1 d . . . . .
H6 H -0.064148 0.701865 0.350501 0.060 Uiso 1 1 calc R . . . .
C7 C 0.0564(3) 0.71485(15) 0.43206(16) 0.0350(7) Uani 1 1 d . . . . .
C8 C 0.3498(3) 0.61657(15) 0.46575(15) 0.0330(7) Uani 1 1 d . . . . .
H8 H 0.396338 0.654801 0.488826 0.040 Uiso 1 1 calc R . . . .
C9 C 0.3261(3) 0.56432(16) 0.51651(17) 0.0434(8) Uani 1 1 d . . . . .
H9A H 0.285465 0.586667 0.548553 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.401176 0.545373 0.537981 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.276533 0.527513 0.495459 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.4259(3) 0.58345(17) 0.42047(18) 0.0488(9) Uani 1 1 d . . . . .
H10A H 0.388812 0.540902 0.403180 0.073 Uiso 1 1 calc GR . . . .
H10B H 0.504512 0.573618 0.444459 0.073 Uiso 1 1 calc GR . . . .
H10C H 0.433111 0.614656 0.384810 0.073 Uiso 1 1 calc GR . . . .
C11 C -0.0171(3) 0.76529(19) 0.46291(17) 0.0438(8) Uani 1 1 d . . . . .
H11 H 0.030777 0.781251 0.504191 0.053 Uiso 1 1 calc R . . . .
C12 C -0.0496(3) 0.8280(2) 0.4197(2) 0.0585(11) Uani 1 1 d . . . . .
H12A H 0.022627 0.852082 0.413450 0.088 Uiso 1 1 calc GR . . . .
H12B H -0.099746 0.858647 0.440466 0.088 Uiso 1 1 calc GR . . . .
H12C H -0.092192 0.813344 0.377804 0.088 Uiso 1 1 calc GR . . . .
C13 C -0.1292(3) 0.7318(2) 0.4791(2) 0.0617(11) Uani 1 1 d . . . . .
H13A H -0.178543 0.716592 0.439244 0.093 Uiso 1 1 calc GR . . . .
H13B H -0.173058 0.764867 0.501148 0.093 Uiso 1 1 calc GR . . . .
H13C H -0.107790 0.692507 0.507419 0.093 Uiso 1 1 calc GR . . . .
C14 C 0.4885(2) 0.81928(15) 0.50383(14) 0.0287(6) Uani 1 1 d . . . . .
H14A H 0.537275 0.793028 0.538564 0.034 Uiso 1 1 calc R . . . .
H14B H 0.489400 0.867641 0.517413 0.034 Uiso 1 1 calc R . . . .
C15 C 0.5419(2) 0.81353(14) 0.44261(13) 0.0259(6) Uani 1 1 d . . . . .
C16 C 0.5948(3) 0.86893(15) 0.41869(15) 0.0327(7) Uani 1 1 d . . . . .
H16 H 0.595951 0.911699 0.440049 0.039 Uiso 1 1 calc R . . . .
C17 C 0.6464(3) 0.86243(17) 0.36348(17) 0.0412(8) Uani 1 1 d . . . . .
H17 H 0.682762 0.900870 0.347274 0.049 Uiso 1 1 calc R . . . .
C18 C 0.6455(3) 0.80118(16) 0.33214(15) 0.0380(7) Uani 1 1 d . . . . .
H18 H 0.681604 0.797068 0.294576 0.046 Uiso 1 1 calc R . . . .
C19 C 0.5921(3) 0.74564(17) 0.35522(15) 0.0375(7) Uani 1 1 d . . . . .
H19 H 0.590128 0.703199 0.333248 0.045 Uiso 1 1 calc R . . . .
C20 C 0.5415(3) 0.75172(16) 0.41033(15) 0.0350(7) Uani 1 1 d . . . . .
H20 H 0.505816 0.713007 0.426474 0.042 Uiso 1 1 calc R . . . .
C21 C 0.2890(3) 0.82607(14) 0.44033(14) 0.0291(6) Uani 1 1 d . . . . .
H21A H 0.212765 0.801393 0.432732 0.035 Uiso 1 1 calc R . . . .
H21B H 0.326060 0.821032 0.401072 0.035 Uiso 1 1 calc R . . . .
C22 C 0.2649(2) 0.90050(15) 0.44987(15) 0.0307(6) Uani 1 1 d . . . . .
C23 C 0.3044(3) 0.94949(16) 0.41087(17) 0.0422(8) Uani 1 1 d . . . . .
H23 H 0.352145 0.936439 0.379842 0.051 Uiso 1 1 calc R . . . .
C24 C 0.2745(4) 1.01783(18) 0.4168(2) 0.0575(11) Uani 1 1 d . . . . .
H24 H 0.302876 1.051359 0.390339 0.069 Uiso 1 1 calc R . . . .
C25 C 0.2042(4) 1.03645(19) 0.4609(2) 0.0601(11) Uani 1 1 d . . . . .
H25 H 0.182653 1.082918 0.464232 0.072 Uiso 1 1 calc R . . . .
C26 C 0.1647(3) 0.9889(2) 0.5001(2) 0.0560(10) Uani 1 1 d . . . . .
H26 H 0.116689 1.002303 0.530894 0.067 Uiso 1 1 calc R . . . .
C27 C 0.1951(3) 0.92105(17) 0.49468(18) 0.0447(8) Uani 1 1 d . . . . .
H27 H 0.167758 0.888085 0.522033 0.054 Uiso 1 1 calc R . . . .
C28 C 0.4748(3) 0.77252(14) 0.63594(13) 0.0270(6) Uani 1 1 d . . . . .
C29 C 0.5751(3) 0.73032(15) 0.64502(14) 0.0305(7) Uani 1 1 d . . . . .
C30 C 0.6813(3) 0.75600(16) 0.67695(15) 0.0368(7) Uani 1 1 d . . . . .
H30 H 0.749874 0.728199 0.681404 0.044 Uiso 1 1 calc R . . . .
C31 C 0.6892(3) 0.82095(17) 0.70232(17) 0.0448(9) Uani 1 1 d . . . . .
H31 H 0.762690 0.838154 0.723378 0.054 Uiso 1 1 calc R . . . .
C32 C 0.5895(3) 0.86034(16) 0.69671(15) 0.0413(8) Uani 1 1 d . . . . .
H32 H 0.594570 0.904341 0.715879 0.050 Uiso 1 1 calc R . . . .
C33 C 0.4811(3) 0.83819(15) 0.66390(14) 0.0316(7) Uani 1 1 d . . . . .
C34 C 0.5721(3) 0.65689(15) 0.62032(15) 0.0340(7) Uani 1 1 d . . . . .
H34 H 0.489441 0.646635 0.599556 0.041 Uiso 1 1 calc R . . . .
C35 C 0.6052(3) 0.60648(16) 0.67590(17) 0.0457(8) Uani 1 1 d . . . . .
H35A H 0.688390 0.612542 0.694484 0.069 Uiso 1 1 calc GR . . . .
H35B H 0.592522 0.559784 0.659643 0.069 Uiso 1 1 calc GR . . . .
H35C H 0.555766 0.614821 0.709171 0.069 Uiso 1 1 calc GR . . . .
C36 C 0.6525(3) 0.6472(2) 0.56932(18) 0.0515(9) Uani 1 1 d . . . . .
H36A H 0.628416 0.678504 0.533261 0.077 Uiso 1 1 calc GR . . . .
H36B H 0.646286 0.600079 0.553534 0.077 Uiso 1 1 calc GR . . . .
H36C H 0.734421 0.656716 0.588530 0.077 Uiso 1 1 calc GR . . . .
C37 C 0.3764(3) 0.88538(15) 0.66041(16) 0.0401(8) Uani 1 1 d . . . . .
H37 H 0.307097 0.862670 0.633922 0.048 Uiso 1 1 calc R . . . .
C38 C 0.3978(3) 0.95314(16) 0.62819(18) 0.0512(9) Uani 1 1 d . . . . .
H38A H 0.462131 0.977696 0.654924 0.077 Uiso 1 1 calc GR . . . .
H38B H 0.325790 0.980748 0.623440 0.077 Uiso 1 1 calc GR . . . .
H38C H 0.419292 0.944411 0.585531 0.077 Uiso 1 1 calc GR . . . .
C39 C 0.3453(4) 0.8992(2) 0.72802(18) 0.0596(11) Uani 1 1 d . . . . .
H39A H 0.329178 0.855878 0.748234 0.089 Uiso 1 1 calc GR . . . .
H39B H 0.275283 0.928394 0.724186 0.089 Uiso 1 1 calc GR . . . .
H39C H 0.411780 0.922062 0.754660 0.089 Uiso 1 1 calc GR . . . .
C40 C 0.0500(3) 0.60622(18) 0.60403(17) 0.0391(8) Uani 1 1 d . . . . .
C41 C -0.0404(3) 0.54834(19) 0.5846(2) 0.0599(11) Uani 1 1 d . . . . .
H41A H 0.001626 0.506124 0.577810 0.090 Uiso 1 1 calc GR . . . .
H41B H -0.092368 0.560845 0.544693 0.090 Uiso 1 1 calc GR . . . .
H41C H -0.087631 0.541425 0.619149 0.090 Uiso 1 1 calc GR . . . .
C42 C 0.2899(3) 0.6311(2) 0.71924(19) 0.0585(11) Uani 1 1 d . . . . .
C43 C 0.3038(4) 0.6991(3) 0.7558(2) 0.0877(18) Uani 1 1 d . . . . .
H43A H 0.292319 0.736919 0.724908 0.132 Uiso 1 1 calc GR . . . .
H43B H 0.383035 0.701891 0.781182 0.132 Uiso 1 1 calc GR . . . .
H43C H 0.244769 0.702032 0.784798 0.132 Uiso 1 1 calc GR . . . .
C44 C 0.0245(4) 0.5988(2) 0.7577(2) 0.0692(12) Uani 1 1 d . . . . .
H44A H 0.072095 0.620382 0.795828 0.083 Uiso 1 1 calc R . . . .
H44B H -0.032172 0.633434 0.737336 0.083 Uiso 1 1 calc R . . . .
C45 C -0.0457(5) 0.5412(3) 0.7815(3) 0.103(2) Uani 1 1 d . . . . .
H45A H -0.098464 0.521285 0.744955 0.155 Uiso 1 1 calc GR . . . .
H45B H -0.092531 0.558999 0.813038 0.155 Uiso 1 1 calc GR . . . .
H45C H 0.008520 0.506087 0.801931 0.155 Uiso 1 1 calc GR . . . .
C46 C 0.1848(4) 0.48054(19) 0.6962(2) 0.0611(11) Uani 1 1 d . . . . .
H46A H 0.221794 0.469397 0.740896 0.073 Uiso 1 1 calc R . . . .
H46B H 0.113610 0.451557 0.686080 0.073 Uiso 1 1 calc R . . . .
C47 C 0.2711(5) 0.4594(2) 0.6510(2) 0.0844(16) Uani 1 1 d . . . . .
H47A H 0.232161 0.463203 0.606122 0.127 Uiso 1 1 calc GR . . . .
H47B H 0.295950 0.412089 0.660097 0.127 Uiso 1 1 calc GR . . . .
H47C H 0.340322 0.489298 0.658025 0.127 Uiso 1 1 calc GR . . . .
C48 C 0.0641(9) 0.7770(3) 0.6606(5) 0.058(2) Uani 0.614(10) 1 d D U P A 1
H48A H -0.009477 0.750291 0.659341 0.070 Uiso 0.614(10) 1 calc R . P A 1
H48B H 0.094985 0.783471 0.706996 0.070 Uiso 0.614(10) 1 calc R . P A 1
C49 C 0.0211(8) 0.8476(4) 0.6378(4) 0.094(3) Uani 0.614(10) 1 d D U P A 1
H49A H 0.089025 0.878053 0.638340 0.141 Uiso 0.614(10) 1 calc GR . P A 1
H49B H -0.030963 0.865645 0.666504 0.141 Uiso 0.614(10) 1 calc GR . P A 1
H49C H -0.022288 0.844601 0.593701 0.141 Uiso 0.614(10) 1 calc GR . P A 1
C48' C 0.0970(11) 0.7953(8) 0.6522(9) 0.058(4) Uani 0.386(10) 1 d D U P A 2
H48C H 0.141108 0.812948 0.693283 0.070 Uiso 0.386(10) 1 calc R . P A 2
H48D H 0.104754 0.829940 0.618790 0.070 Uiso 0.386(10) 1 calc R . P A 2
C49' C -0.0330(10) 0.7938(8) 0.6600(8) 0.095(5) Uani 0.386(10) 1 d D U P A 2
H49D H -0.079132 0.772302 0.621944 0.142 Uiso 0.386(10) 1 calc GR . P A 2
H49E H -0.061169 0.840430 0.664343 0.142 Uiso 0.386(10) 1 calc GR . P A 2
H49F H -0.042155 0.767500 0.698624 0.142 Uiso 0.386(10) 1 calc GR . P A 2
N1 N 0.2162(2) 0.72106(11) 0.52425(11) 0.0253(5) Uani 1 1 d . . . . .
N2 N 0.3666(2) 0.74570(11) 0.60194(11) 0.0255(5) Uani 1 1 d . . . . .
N3 N 0.3662(2) 0.79355(11) 0.49510(11) 0.0269(5) Uani 1 1 d . . . . .
H40A H 0.095(3) 0.6090(17) 0.5692(18) 0.052(10) Uiso 1 1 d . . . . .
H40B H 0.006(3) 0.6512(19) 0.6033(18) 0.059(11) 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 2.9881(10) . ?
Lu1 C1 2.715(3) . ?
Lu1 C40 2.479(3) . ?
Lu1 C42 2.485(4) . ?
Lu1 C43 2.805(4) . ?
Lu1 C48 2.308(8) . ?
Lu1 C48' 2.276(15) . ?
Lu1 N1 2.234(2) . ?
Lu1 N2 2.297(2) . ?
Lu1 H40A 2.36(3) . ?
Lu1 H40B 2.35(4) . ?
Al1 C40 2.088(4) . ?
Al1 C42 2.102(4) . ?
Al1 C44 1.984(4) . ?
Al1 C46 1.963(4) . ?
C1 N1 1.358(3) . ?
C1 N2 1.344(4) . ?
C1 N3 1.372(3) . ?
C2 C3 1.421(4) . ?
C2 C7 1.408(4) . ?
C2 N1 1.431(4) . ?
C3 C4 1.392(4) . ?
C3 C8 1.518(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(5) . ?
C7 C11 1.511(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.533(4) . ?
C8 C10 1.533(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 H11 1.0000 . ?
C11 C12 1.538(5) . ?
C11 C13 1.529(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.512(4) . ?
C14 N3 1.476(3) . ?
C15 C16 1.378(4) . ?
C15 C20 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.505(4) . ?
C21 N3 1.480(4) . ?
C22 C23 1.384(4) . ?
C22 C27 1.387(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(4) . ?
C28 C33 1.412(4) . ?
C28 N2 1.431(3) . ?
C29 C30 1.389(4) . ?
C29 C34 1.529(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(4) . ?
C33 C37 1.509(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.530(4) . ?
C34 C36 1.531(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.528(4) . ?
C37 C39 1.540(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.548(5) . ?
C40 H40A 0.96(4) . ?
C40 H40B 1.02(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.534(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.517(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.533(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.522(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48' H48C 0.9900 . ?
C48' H48D 0.9900 . ?
C48' C49' 1.526(3) . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 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
Al1 Lu1 H40A 59.2(9) . . ?
Al1 Lu1 H40B 58.7(9) . . ?
C1 Lu1 Al1 146.98(6) . . ?
C1 Lu1 C43 116.69(11) . . ?
C1 Lu1 H40A 102.8(9) . . ?
C1 Lu1 H40B 126.4(9) . . ?
C40 Lu1 Al1 43.67(8) . . ?
C40 Lu1 C1 125.07(10) . . ?
C40 Lu1 C42 86.45(12) . . ?
C40 Lu1 C43 111.06(12) . . ?
C40 Lu1 H40A 22.7(9) . . ?
C40 Lu1 H40B 24.1(9) . . ?
C42 Lu1 Al1 43.98(8) . . ?
C42 Lu1 C1 121.58(11) . . ?
C42 Lu1 C43 33.02(14) . . ?
C42 Lu1 H40A 95.7(9) . . ?
C42 Lu1 H40B 102.3(9) . . ?
C43 Lu1 Al1 68.08(9) . . ?
C43 Lu1 H40A 126.3(9) . . ?
C43 Lu1 H40B 116.9(9) . . ?
C48 Lu1 Al1 99.49(18) . . ?
C48 Lu1 C1 113.31(19) . . ?
C48 Lu1 C40 95.6(3) . . ?
C48 Lu1 C42 109.9(3) . . ?
C48 Lu1 C43 85.4(3) . . ?
C48 Lu1 H40A 111.6(9) . . ?
C48 Lu1 H40B 73.2(10) . . ?
C48' Lu1 Al1 112.9(3) . . ?
C48' Lu1 C1 100.1(3) . . ?
C48' Lu1 C40 108.4(3) . . ?
C48' Lu1 C42 115.7(5) . . ?
C48' Lu1 C43 86.6(5) . . ?
C48' Lu1 N2 102.2(3) . . ?
C48' Lu1 H40A 121.8(9) . . ?
C48' Lu1 H40B 85.1(10) . . ?
N1 Lu1 Al1 133.18(6) . . ?
N1 Lu1 C1 29.87(8) . . ?
N1 Lu1 C40 97.18(10) . . ?
N1 Lu1 C42 138.38(12) . . ?
N1 Lu1 C43 146.04(12) . . ?
N1 Lu1 C48 111.0(2) . . ?
N1 Lu1 C48' 102.4(4) . . ?
N1 Lu1 N2 58.99(8) . . ?
N1 Lu1 H40A 76.5(9) . . ?
N1 Lu1 H40B 96.6(9) . . ?
N2 Lu1 Al1 134.73(6) . . ?
N2 Lu1 C1 29.64(8) . . ?
N2 Lu1 C40 144.86(11) . . ?
N2 Lu1 C42 95.58(10) . . ?
N2 Lu1 C43 87.18(11) . . ?
N2 Lu1 C48 116.2(2) . . ?
N2 Lu1 H40A 123.0(9) . . ?
N2 Lu1 H40B 155.4(9) . . ?
H40A Lu1 H40B 39.0(11) . . ?
C40 Al1 Lu1 55.08(9) . . ?
C40 Al1 C42 108.47(14) . . ?
C42 Al1 Lu1 55.19(10) . . ?
C44 Al1 Lu1 110.75(13) . . ?
C44 Al1 C40 107.60(18) . . ?
C44 Al1 C42 109.27(19) . . ?
C46 Al1 Lu1 133.35(13) . . ?
C46 Al1 C40 111.85(18) . . ?
C46 Al1 C42 103.71(18) . . ?
C46 Al1 C44 115.70(18) . . ?
N1 C1 Lu1 55.03(14) . . ?
N1 C1 N3 121.8(2) . . ?
N2 C1 Lu1 57.68(14) . . ?
N2 C1 N1 111.4(2) . . ?
N2 C1 N3 126.8(2) . . ?
N3 C1 Lu1 167.11(19) . . ?
C3 C2 N1 120.6(2) . . ?
C7 C2 C3 120.0(3) . . ?
C7 C2 N1 119.3(3) . . ?
C2 C3 C8 121.4(3) . . ?
C4 C3 C2 118.2(3) . . ?
C4 C3 C8 120.3(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C11 122.2(3) . . ?
C6 C7 C2 118.6(3) . . ?
C6 C7 C11 119.2(3) . . ?
C3 C8 H8 107.7 . . ?
C3 C8 C9 110.3(3) . . ?
C3 C8 C10 114.0(3) . . ?
C9 C8 H8 107.7 . . ?
C9 C8 C10 109.2(3) . . ?
C10 C8 H8 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11 107.9 . . ?
C7 C11 C12 111.8(3) . . ?
C7 C11 C13 111.1(3) . . ?
C12 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C13 C11 C12 109.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
N3 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
N3 C14 C15 112.0(2) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 C20 118.6(3) . . ?
C20 C15 C14 120.6(3) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
N3 C21 H21A 108.6 . . ?
N3 C21 H21B 108.6 . . ?
N3 C21 C22 114.5(2) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 C27 118.5(3) . . ?
C27 C22 C21 120.6(3) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C33 119.6(3) . . ?
C29 C28 N2 118.6(3) . . ?
C33 C28 N2 121.7(3) . . ?
C28 C29 C34 122.3(3) . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 C34 118.4(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C33 122.4(3) . . ?
C33 C32 H32 118.8 . . ?
C28 C33 C37 123.5(3) . . ?
C32 C33 C28 118.2(3) . . ?
C32 C33 C37 118.4(3) . . ?
C29 C34 H34 107.8 . . ?
C29 C34 C35 111.1(2) . . ?
C29 C34 C36 111.7(3) . . ?
C35 C34 H34 107.8 . . ?
C35 C34 C36 110.4(3) . . ?
C36 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 108.1 . . ?
C33 C37 C38 111.9(3) . . ?
C33 C37 C39 111.2(3) . . ?
C38 C37 H37 108.1 . . ?
C38 C37 C39 109.4(3) . . ?
C39 C37 H37 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Lu1 C40 H40A 71(2) . . ?
Lu1 C40 H40B 71(2) . . ?
Al1 C40 Lu1 81.25(11) . . ?
Al1 C40 H40A 120(2) . . ?
Al1 C40 H40B 114(2) . . ?
C41 C40 Lu1 175.8(3) . . ?
C41 C40 Al1 102.6(2) . . ?
C41 C40 H40A 105(2) . . ?
C41 C40 H40B 109(2) . . ?
H40A C40 H40B 105(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Al1 C42 Lu1 80.84(12) . . ?
C43 C42 Lu1 85.0(2) . . ?
C43 C42 Al1 125.7(3) . . ?
Lu1 C43 H43A 50.1 . . ?
Lu1 C43 H43B 139.4 . . ?
Lu1 C43 H43C 110.6 . . ?
C42 C43 Lu1 61.94(19) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Al1 C44 H44A 107.9 . . ?
Al1 C44 H44B 107.9 . . ?
H44A C44 H44B 107.2 . . ?
C45 C44 Al1 117.8(3) . . ?
C45 C44 H44A 107.9 . . ?
C45 C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Al1 C46 H46A 107.6 . . ?
Al1 C46 H46B 107.6 . . ?
H46A C46 H46B 107.1 . . ?
C47 C46 Al1 118.8(3) . . ?
C47 C46 H46A 107.6 . . ?
C47 C46 H46B 107.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Lu1 C48 H48A 103.9 . . ?
Lu1 C48 H48B 103.9 . . ?
H48A C48 H48B 105.4 . . ?
C49 C48 Lu1 133.3(6) . . ?
C49 C48 H48A 103.9 . . ?
C49 C48 H48B 103.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Lu1 C48' H48C 106.8 . . ?
Lu1 C48' H48D 106.8 . . ?
H48C C48' H48D 106.6 . . ?
C49' C48' Lu1 122.2(11) . . ?
C49' C48' H48C 106.8 . . ?
C49' C48' H48D 106.8 . . ?
C48' C49' H49D 109.5 . . ?
C48' C49' H49E 109.5 . . ?
C48' C49' H49F 109.5 . . ?
H49D C49' H49E 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C1 N1 Lu1 95.09(17) . . ?
C1 N1 C2 125.1(2) . . ?
C2 N1 Lu1 137.32(17) . . ?
C1 N2 Lu1 92.68(16) . . ?
C1 N2 C28 128.0(2) . . ?
C28 N2 Lu1 137.71(18) . . ?
C1 N3 C14 124.4(2) . . ?
C1 N3 C21 121.4(2) . . ?
C14 N3 C21 113.0(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 C1 N1 C2 -164.6(3) . . . . ?
Lu1 C1 N2 C28 -167.5(3) . . . . ?
Lu1 C1 N3 C14 121.8(8) . . . . ?
Lu1 C1 N3 C21 -44.5(10) . . . . ?
Al1 C42 C43 Lu1 -75.0(2) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C2 C3 C8 C9 75.6(3) . . . . ?
C2 C3 C8 C10 -161.3(3) . . . . ?
C2 C7 C11 C12 121.0(3) . . . . ?
C2 C7 C11 C13 -115.8(3) . . . . ?
C3 C2 C7 C6 -3.8(4) . . . . ?
C3 C2 C7 C11 178.3(3) . . . . ?
C3 C2 N1 Lu1 -97.7(3) . . . . ?
C3 C2 N1 C1 59.3(4) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C4 C3 C8 C9 -100.8(3) . . . . ?
C4 C3 C8 C10 22.4(4) . . . . ?
C4 C5 C6 C7 1.9(6) . . . . ?
C5 C6 C7 C2 0.5(5) . . . . ?
C5 C6 C7 C11 178.5(3) . . . . ?
C6 C7 C11 C12 -56.9(4) . . . . ?
C6 C7 C11 C13 66.3(4) . . . . ?
C7 C2 C3 C4 4.5(4) . . . . ?
C7 C2 C3 C8 -172.0(3) . . . . ?
C7 C2 N1 Lu1 78.0(4) . . . . ?
C7 C2 N1 C1 -125.0(3) . . . . ?
C8 C3 C4 C5 174.5(3) . . . . ?
C14 C15 C16 C17 178.1(3) . . . . ?
C14 C15 C20 C19 -178.6(3) . . . . ?
C15 C14 N3 C1 138.6(3) . . . . ?
C15 C14 N3 C21 -54.1(3) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C15 C20 C19 -0.4(5) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C19 C20 C15 1.0(5) . . . . ?
C20 C15 C16 C17 0.0(4) . . . . ?
C21 C22 C23 C24 175.3(3) . . . . ?
C21 C22 C27 C26 -174.8(3) . . . . ?
C22 C21 N3 C1 100.1(3) . . . . ?
C22 C21 N3 C14 -67.6(3) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C23 C22 C27 C26 0.5(5) . . . . ?
C23 C24 C25 C26 1.3(6) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C25 C26 C27 C22 -0.2(6) . . . . ?
C27 C22 C23 C24 0.1(5) . . . . ?
C28 C29 C30 C31 2.8(5) . . . . ?
C28 C29 C34 C35 -119.6(3) . . . . ?
C28 C29 C34 C36 116.6(3) . . . . ?
C28 C33 C37 C38 -121.5(3) . . . . ?
C28 C33 C37 C39 115.9(3) . . . . ?
C29 C28 C33 C32 3.6(4) . . . . ?
C29 C28 C33 C37 -176.0(3) . . . . ?
C29 C28 N2 Lu1 100.2(3) . . . . ?
C29 C28 N2 C1 -98.5(3) . . . . ?
C29 C30 C31 C32 1.1(5) . . . . ?
C30 C29 C34 C35 61.0(4) . . . . ?
C30 C29 C34 C36 -62.8(4) . . . . ?
C30 C31 C32 C33 -2.7(5) . . . . ?
C31 C32 C33 C28 0.3(5) . . . . ?
C31 C32 C33 C37 180.0(3) . . . . ?
C32 C33 C37 C38 58.8(4) . . . . ?
C32 C33 C37 C39 -63.8(4) . . . . ?
C33 C28 C29 C30 -5.2(4) . . . . ?
C33 C28 C29 C34 175.5(3) . . . . ?
C33 C28 N2 Lu1 -75.7(4) . . . . ?
C33 C28 N2 C1 85.7(4) . . . . ?
C34 C29 C30 C31 -177.8(3) . . . . ?
N1 C1 N2 Lu1 -12.6(2) . . . . ?
N1 C1 N2 C28 179.8(3) . . . . ?
N1 C1 N3 C14 -166.6(2) . . . . ?
N1 C1 N3 C21 27.1(4) . . . . ?
N1 C2 C3 C4 -179.8(3) . . . . ?
N1 C2 C3 C8 3.7(4) . . . . ?
N1 C2 C7 C6 -179.5(3) . . . . ?
N1 C2 C7 C11 2.6(4) . . . . ?
N2 C1 N1 Lu1 13.0(2) . . . . ?
N2 C1 N1 C2 -151.6(2) . . . . ?
N2 C1 N3 C14 15.6(4) . . . . ?
N2 C1 N3 C21 -150.6(3) . . . . ?
N2 C28 C29 C30 178.9(3) . . . . ?
N2 C28 C29 C34 -0.5(4) . . . . ?
N2 C28 C33 C32 179.4(3) . . . . ?
N2 C28 C33 C37 -0.2(4) . . . . ?
N3 C1 N1 Lu1 -165.0(2) . . . . ?
N3 C1 N1 C2 30.4(4) . . . . ?
N3 C1 N2 Lu1 165.3(2) . . . . ?
N3 C1 N2 C28 -2.2(4) . . . . ?
N3 C14 C15 C16 128.7(3) . . . . ?
N3 C14 C15 C20 -53.1(4) . . . . ?
N3 C21 C22 C23 115.3(3) . . . . ?
N3 C21 C22 C27 -69.6(4) . . . . ?

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

data_ga_230406h_a
_database_code_depnum_ccdc_archive 'CCDC 2259609'
loop_
_audit_author_name
_audit_author_address
Jone
;Fudan University
China
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C55 H88 Al2 N3 Y)'
_chemical_formula_sum            'C110 H176 Al4 N6 Y2'
_chemical_formula_weight         1868.30
_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'
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/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                   21.5841(6)
_cell_length_b                   30.8815(9)
_cell_length_c                   16.1320(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.1190(10)
_cell_angle_gamma                90
_cell_volume                     10725.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9589
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.809
_cell_measurement_theta_min      4.141
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1365 before and 0.0772 after correction. The Ratio of minimum to maximum transmission is 0.8267. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            210709
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.497
_diffrn_reflns_theta_min         3.783
_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                17502
_reflns_number_total             20088
_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         1.752
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1224
_refine_ls_number_reflns         20088
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.025
_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)+(0.0586P)²+13.5365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1290
_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. Restrained distances
 H11A-H11B = H11C-H11D
 1.6 with sigma of 0.005
 C11-H11A = C11-H11B = C11'-H11C = C11'-H11D
 0.98 with sigma of 0.003
 C14-C13
 1.53 with sigma of 0.002
 C3-H3A = C3-H3B
 0.96 with sigma of 0.002
 C11-C12 = C11'-C12' = C61-C60 = C61'-C60'
 1.53 with sigma of 0.005
3. Rigid bond restraints
 C13, C14
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C11') \\sim Ueq, Uanis(C12') \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C61') \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C61) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C60) = Uanis(C60')
5. Others
 Sof(C60')=Sof(H60C)=Sof(H60D)=Sof(C61')=Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(1)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(1)
 Sof(C11')=Sof(H11C)=Sof(H11D)=Sof(C12')=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(2)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C36(H36), C39(H39), C79(H79), C82(H82), C91(H91), C94(H94)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C13(H13A,H13B), C15(H15A,H15B), C42(H42A,H42B),
 C49(H49A,H49B), C60(H60A,H60B), C60'(H60C,H60D), C62(H62A,H62B), C64(H64A,
 H64B), C68(H68A,H68B), C70(H70A,H70B), C97(H97A,H97B), C104(H10D,H10E)
6.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C32(H32), C33(H33), C34(H34), C44(H44),
 C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C75(H75), C76(H76), C77(H77), C87(H87), C88(H88), C89(H89),
 C99(H99), C100(H100), C101(H101), C102(H102), C103(H103), C106(H106),
 C107(H107), C108(H108), C109(H109), C110(H110)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C12'(H12D,H12E,H12F), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C61(H61A,H61B,H61C), C61'(H61D,H61E,H61F), C63(H63A,H63B,H63C), C65(H65A,H65B,
 H65C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C)
;
_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 0.06665(2) 0.41826(2) 0.70390(2) 0.03734(8) Uani 1 1 d . . . . .
Y2 Y 0.42625(2) 0.08682(2) 0.70877(2) 0.03354(7) Uani 1 1 d . . . . .
Al1 Al 0.02393(6) 0.51487(3) 0.74162(7) 0.0581(3) Uani 1 1 d . . . . .
Al2 Al 0.20727(5) 0.43000(4) 0.67841(8) 0.0703(3) Uani 1 1 d . . . . .
Al3 Al 0.28079(5) 0.08239(4) 0.67426(7) 0.0670(3) Uani 1 1 d . . . . .
Al4 Al 0.46561(5) -0.01129(3) 0.73184(7) 0.0552(2) Uani 1 1 d . . . . .
C1 C 0.00294(17) 0.46090(10) 0.8094(2) 0.0519(8) Uani 1 1 d . . . . .
H1A H 0.043(2) 0.4439(14) 0.835(3) 0.083(13) Uiso 1 1 d . . . . .
H1B H -0.0260(19) 0.4372(14) 0.778(2) 0.075(12) Uiso 1 1 d . . . . .
C2 C -0.0355(2) 0.47696(14) 0.8814(3) 0.0796(12) Uani 1 1 d . . . . .
H2A H -0.044138 0.452518 0.917557 0.119 Uiso 1 1 calc GR . . . .
H2B H -0.074722 0.489443 0.858238 0.119 Uiso 1 1 calc GR . . . .
H2C H -0.011771 0.499030 0.913756 0.119 Uiso 1 1 calc GR . . . .
C3 C 0.0479(2) 0.49109(12) 0.6289(2) 0.0664(10) Uani 1 1 d D . . . .
H3A H 0.0905(6) 0.4829(13) 0.625(3) 0.080 Uiso 1 1 d DR . . . .
H3B H 0.0316(19) 0.4696(10) 0.590(2) 0.087(14) Uiso 1 1 d D . . . .
C4 C 0.0409(3) 0.53168(16) 0.5726(3) 0.1000(17) Uani 1 1 d . . . . .
H4A H 0.057009 0.525335 0.518601 0.150 Uiso 1 1 calc GR . . . .
H4B H 0.064329 0.555776 0.598992 0.150 Uiso 1 1 calc GR . . . .
H4C H -0.003086 0.539596 0.564443 0.150 Uiso 1 1 calc GR . . . .
C5 C -0.0508(2) 0.55367(12) 0.7284(3) 0.0817(13) Uani 1 1 d . . . . .
H5A H -0.062180 0.557898 0.668380 0.098 Uiso 1 1 calc R . . . .
H5B H -0.086131 0.539174 0.752789 0.098 Uiso 1 1 calc R . . . .
C6 C -0.0408(2) 0.59705(13) 0.7686(3) 0.0745(11) Uani 1 1 d . . . . .
H6A H -0.005218 0.611370 0.745761 0.112 Uiso 1 1 calc GR . . . .
H6B H -0.032469 0.593299 0.828711 0.112 Uiso 1 1 calc GR . . . .
H6C H -0.078014 0.614881 0.757700 0.112 Uiso 1 1 calc GR . . . .
C7 C 0.0997(2) 0.54560(11) 0.7906(2) 0.0672(10) Uani 1 1 d . . . . .
H7A H 0.136571 0.531148 0.770038 0.081 Uiso 1 1 calc R . . . .
H7B H 0.098856 0.575538 0.768571 0.081 Uiso 1 1 calc R . . . .
C8 C 0.1090(2) 0.54818(14) 0.8849(3) 0.0841(13) Uani 1 1 d . . . . .
H8A H 0.146612 0.564841 0.900649 0.126 Uiso 1 1 calc GR . . . .
H8B H 0.113174 0.518886 0.907974 0.126 Uiso 1 1 calc GR . . . .
H8C H 0.073016 0.562473 0.906784 0.126 Uiso 1 1 calc GR . . . .
C9 C 0.16717(16) 0.43880(12) 0.7892(2) 0.0547(8) Uani 1 1 d . . . . .
H9A H 0.1263(17) 0.4618(12) 0.797(2) 0.060(10) Uiso 1 1 d . . . . .
H9B H 0.1533(18) 0.4108(13) 0.811(2) 0.068(11) Uiso 1 1 d . . . . .
C10 C 0.2212(2) 0.45777(16) 0.8481(3) 0.0815(12) Uani 1 1 d . . . . .
H10A H 0.234680 0.485471 0.825867 0.122 Uiso 1 1 calc GR . . . .
H10B H 0.256111 0.437431 0.851713 0.122 Uiso 1 1 calc GR . . . .
H10C H 0.206544 0.462281 0.903540 0.122 Uiso 1 1 calc GR . . . .
C11 C 0.1494(5) 0.3916(4) 0.6041(5) 0.055(3) Uani 0.55(2) 1 d D U P A 1
H11A H 0.138(2) 0.3636(11) 0.627(4) 0.066 Uiso 0.55(2) 1 d DR . P A 1
H11B H 0.1120(16) 0.4068(18) 0.582(5) 0.066 Uiso 0.55(2) 1 d DR . P A 1
C12 C 0.1926(5) 0.3767(5) 0.5379(8) 0.096(4) Uani 0.55(2) 1 d D U P A 1
H12A H 0.208261 0.402007 0.509370 0.143 Uiso 0.55(2) 1 calc GR . P A 1
H12B H 0.169479 0.358006 0.497410 0.143 Uiso 0.55(2) 1 calc GR . P A 1
H12C H 0.227630 0.360468 0.564616 0.143 Uiso 0.55(2) 1 calc GR . P A 1
C11' C 0.1365(7) 0.4072(5) 0.5896(10) 0.075(4) Uani 0.45(2) 1 d D U P A 2
H11C H 0.122(4) 0.3807(18) 0.615(5) 0.090 Uiso 0.45(2) 1 d DR . P A 2
H11D H 0.104(3) 0.418(2) 0.549(4) 0.090 Uiso 0.45(2) 1 d DR . P A 2
C12' C 0.1703(10) 0.4078(11) 0.5090(10) 0.148(8) Uani 0.45(2) 1 d D U P A 2
H12D H 0.168162 0.436975 0.485008 0.222 Uiso 0.45(2) 1 calc GR . P A 2
H12E H 0.150469 0.387183 0.469234 0.222 Uiso 0.45(2) 1 calc GR . P A 2
H12F H 0.213902 0.399656 0.521209 0.222 Uiso 0.45(2) 1 calc GR . P A 2
C13 C 0.2783(3) 0.3916(2) 0.7027(4) 0.135(2) Uani 1 1 d D U . . .
H13A H 0.284923 0.375250 0.651274 0.162 Uiso 1 1 calc R . . . .
H13B H 0.315350 0.410062 0.714514 0.162 Uiso 1 1 calc R . . . .
C14 C 0.2768(3) 0.35870(18) 0.7734(4) 0.123(2) Uani 1 1 d D U . . .
H14A H 0.247636 0.335413 0.757011 0.184 Uiso 1 1 calc GR . . . .
H14B H 0.263481 0.373115 0.823226 0.184 Uiso 1 1 calc GR . . . .
H14C H 0.318442 0.346511 0.785292 0.184 Uiso 1 1 calc GR . . . .
C15 C 0.2264(3) 0.48887(19) 0.6314(4) 0.1074(18) Uani 1 1 d . . . . .
H15A H 0.189014 0.498331 0.596970 0.129 Uiso 1 1 calc R . . . .
H15B H 0.231628 0.509213 0.678823 0.129 Uiso 1 1 calc R . . . .
C16 C 0.2785(3) 0.4946(2) 0.5826(4) 0.127(2) Uani 1 1 d . . . . .
H16A H 0.271695 0.478404 0.530559 0.190 Uiso 1 1 calc GR . . . .
H16B H 0.316123 0.484007 0.613638 0.190 Uiso 1 1 calc GR . . . .
H16C H 0.283306 0.525469 0.570193 0.190 Uiso 1 1 calc GR . . . .
C17 C -0.00505(11) 0.34280(7) 0.71412(15) 0.0284(5) Uani 1 1 d . . . . .
C18 C -0.05678(12) 0.37135(8) 0.58013(15) 0.0322(5) Uani 1 1 d . . . . .
C19 C -0.04079(13) 0.35122(8) 0.50583(16) 0.0372(6) Uani 1 1 d . . . . .
C20 C -0.08415(16) 0.35179(10) 0.43715(18) 0.0485(7) Uani 1 1 d . . . . .
H20 H -0.074283 0.337913 0.387216 0.058 Uiso 1 1 calc R . . . .
C21 C -0.14069(16) 0.37195(11) 0.4402(2) 0.0558(8) Uani 1 1 d . . . . .
H21 H -0.169743 0.371484 0.393046 0.067 Uiso 1 1 calc R . . . .
C22 C -0.15505(15) 0.39275(10) 0.5114(2) 0.0505(7) Uani 1 1 d . . . . .
H22 H -0.193670 0.407426 0.512421 0.061 Uiso 1 1 calc R . . . .
C23 C -0.11404(13) 0.39283(9) 0.58273(17) 0.0394(6) Uani 1 1 d . . . . .
C24 C -0.13367(14) 0.41659(10) 0.6593(2) 0.0495(7) Uani 1 1 d . . . . .
H24 H -0.102784 0.409586 0.706608 0.059 Uiso 1 1 calc R . . . .
C25 C -0.19786(15) 0.40333(13) 0.6847(2) 0.0604(9) Uani 1 1 d . . . . .
H25A H -0.229204 0.410399 0.639756 0.091 Uiso 1 1 calc GR . . . .
H25B H -0.207126 0.418989 0.735165 0.091 Uiso 1 1 calc GR . . . .
H25C H -0.198394 0.372101 0.695399 0.091 Uiso 1 1 calc GR . . . .
C26 C -0.13242(19) 0.46539(12) 0.6458(3) 0.0733(11) Uani 1 1 d . . . . .
H26A H -0.090681 0.474236 0.632443 0.110 Uiso 1 1 calc GR . . . .
H26B H -0.143307 0.480170 0.696522 0.110 Uiso 1 1 calc GR . . . .
H26C H -0.162447 0.473170 0.599765 0.110 Uiso 1 1 calc GR . . . .
C27 C 0.01981(14) 0.32725(9) 0.49891(17) 0.0418(6) Uani 1 1 d . . . . .
H27 H 0.048430 0.335621 0.547786 0.050 Uiso 1 1 calc R . . . .
C28 C 0.01115(17) 0.27797(10) 0.5016(2) 0.0559(8) Uani 1 1 d . . . . .
H28A H -0.005018 0.269747 0.554599 0.084 Uiso 1 1 calc GR . . . .
H28B H 0.051216 0.263706 0.496162 0.084 Uiso 1 1 calc GR . . . .
H28C H -0.018272 0.268982 0.455723 0.084 Uiso 1 1 calc GR . . . .
C29 C 0.0515(2) 0.33926(13) 0.4203(2) 0.0687(10) Uani 1 1 d . . . . .
H29A H 0.025399 0.329981 0.371267 0.103 Uiso 1 1 calc GR . . . .
H29B H 0.091919 0.324788 0.420808 0.103 Uiso 1 1 calc GR . . . .
H29C H 0.057430 0.370692 0.418393 0.103 Uiso 1 1 calc GR . . . .
C30 C 0.08252(11) 0.32641(8) 0.82229(16) 0.0317(5) Uani 1 1 d . . . . .
C31 C 0.11595(12) 0.29122(9) 0.79283(17) 0.0372(6) Uani 1 1 d . . . . .
C32 C 0.15918(13) 0.27028(10) 0.8476(2) 0.0470(7) Uani 1 1 d . . . . .
H32 H 0.182268 0.246660 0.828036 0.056 Uiso 1 1 calc R . . . .
C33 C 0.16918(14) 0.28312(11) 0.9296(2) 0.0498(7) Uani 1 1 d . . . . .
H33 H 0.199623 0.268959 0.965426 0.060 Uiso 1 1 calc R . . . .
C34 C 0.13493(13) 0.31632(10) 0.95871(18) 0.0432(6) Uani 1 1 d . . . . .
H34 H 0.141358 0.324668 1.015353 0.052 Uiso 1 1 calc R . . . .
C35 C 0.09063(12) 0.33827(8) 0.90695(16) 0.0342(5) Uani 1 1 d . . . . .
C36 C 0.05050(14) 0.37178(8) 0.94639(16) 0.0384(6) Uani 1 1 d . . . . .
H36 H 0.021349 0.384304 0.901709 0.046 Uiso 1 1 calc R . . . .
C37 C 0.01153(15) 0.35085(10) 1.01173(17) 0.0464(7) Uani 1 1 d . . . . .
H37A H -0.010903 0.325836 0.987200 0.070 Uiso 1 1 calc GR . . . .
H37B H -0.018303 0.372034 1.030338 0.070 Uiso 1 1 calc GR . . . .
H37C H 0.038961 0.341348 1.059306 0.070 Uiso 1 1 calc GR . . . .
C38 C 0.08873(17) 0.40901(10) 0.98711(19) 0.0527(8) Uani 1 1 d . . . . .
H38A H 0.116685 0.397588 1.032470 0.079 Uiso 1 1 calc GR . . . .
H38B H 0.060689 0.430374 1.009261 0.079 Uiso 1 1 calc GR . . . .
H38C H 0.113210 0.422821 0.945611 0.079 Uiso 1 1 calc GR . . . .
C39 C 0.10666(13) 0.27416(9) 0.70431(18) 0.0427(6) Uani 1 1 d . . . . .
H39 H 0.073166 0.291640 0.674169 0.051 Uiso 1 1 calc R . . . .
C40 C 0.1650(2) 0.2778(2) 0.6570(3) 0.0950(17) Uani 1 1 d . . . . .
H40A H 0.177969 0.308154 0.655214 0.143 Uiso 1 1 calc GR . . . .
H40B H 0.156227 0.267041 0.600162 0.143 Uiso 1 1 calc GR . . . .
H40C H 0.198276 0.260478 0.685039 0.143 Uiso 1 1 calc GR . . . .
C41 C 0.0858(2) 0.22713(11) 0.7042(3) 0.0703(11) Uani 1 1 d . . . . .
H41A H 0.119503 0.209007 0.728879 0.106 Uiso 1 1 calc GR . . . .
H41B H 0.074984 0.217761 0.646943 0.106 Uiso 1 1 calc GR . . . .
H41C H 0.049334 0.224321 0.736737 0.106 Uiso 1 1 calc GR . . . .
C42 C -0.04754(12) 0.29064(9) 0.81185(16) 0.0370(6) Uani 1 1 d . . . . .
H42A H -0.008049 0.296760 0.844827 0.044 Uiso 1 1 calc R . . . .
H42B H -0.051953 0.258797 0.807601 0.044 Uiso 1 1 calc R . . . .
C43 C -0.10048(13) 0.30821(11) 0.85815(17) 0.0454(7) Uani 1 1 d . . . . .
C44 C -0.13493(15) 0.28028(15) 0.9042(2) 0.0645(10) Uani 1 1 d . . . . .
H44 H -0.129087 0.249851 0.900913 0.077 Uiso 1 1 calc R . . . .
C45 C -0.17890(18) 0.2977(2) 0.9562(2) 0.0903(17) Uani 1 1 d . . . . .
H45 H -0.201680 0.279004 0.989529 0.108 Uiso 1 1 calc R . . . .
C46 C -0.1886(2) 0.3416(2) 0.9583(3) 0.0939(18) Uani 1 1 d . . . . .
H46 H -0.218095 0.353082 0.993304 0.113 Uiso 1 1 calc R . . . .
C47 C -0.1568(2) 0.36865(18) 0.9115(3) 0.0823(13) Uani 1 1 d . . . . .
H47 H -0.164720 0.398899 0.912326 0.099 Uiso 1 1 calc R . . . .
C48 C -0.11232(17) 0.35219(13) 0.8620(2) 0.0606(9) Uani 1 1 d . . . . .
H48 H -0.089502 0.371542 0.829978 0.073 Uiso 1 1 calc R . . . .
C49 C -0.09814(12) 0.29776(8) 0.67005(17) 0.0363(6) Uani 1 1 d . . . . .
H49A H -0.087552 0.303259 0.612285 0.044 Uiso 1 1 calc R . . . .
H49B H -0.132801 0.317312 0.681759 0.044 Uiso 1 1 calc R . . . .
C50 C -0.11983(12) 0.25131(8) 0.67670(16) 0.0347(5) Uani 1 1 d . . . . .
C51 C -0.18074(14) 0.24309(10) 0.6900(2) 0.0526(8) Uani 1 1 d . . . . .
H51 H -0.208398 0.266508 0.697133 0.063 Uiso 1 1 calc R . . . .
C52 C -0.20240(17) 0.20065(11) 0.6931(3) 0.0706(11) Uani 1 1 d . . . . .
H52 H -0.244840 0.195332 0.701521 0.085 Uiso 1 1 calc R . . . .
C53 C -0.16272(16) 0.16643(10) 0.6841(2) 0.0581(9) Uani 1 1 d . . . . .
H53 H -0.177116 0.137525 0.688807 0.070 Uiso 1 1 calc R . . . .
C54 C -0.10297(15) 0.17424(9) 0.6684(2) 0.0495(7) Uani 1 1 d . . . . .
H54 H -0.075529 0.150721 0.661037 0.059 Uiso 1 1 calc R . . . .
C55 C -0.08167(13) 0.21640(9) 0.6631(2) 0.0460(7) Uani 1 1 d . . . . .
H55 H -0.040103 0.221443 0.649807 0.055 Uiso 1 1 calc R . . . .
C56 C 0.34197(17) 0.11723(15) 0.6060(2) 0.0609(9) Uani 1 1 d . . . . .
H56A H 0.3631(19) 0.1422(13) 0.634(2) 0.071(12) Uiso 1 1 d . . . . .
H56B H 0.374(2) 0.1011(13) 0.577(3) 0.073(12) Uiso 1 1 d . . . . .
C57 C 0.2965(2) 0.13600(19) 0.5344(3) 0.0976(16) Uani 1 1 d . . . . .
H57A H 0.318663 0.156975 0.501931 0.146 Uiso 1 1 calc GR . . . .
H57B H 0.261506 0.150373 0.558593 0.146 Uiso 1 1 calc GR . . . .
H57C H 0.280868 0.112351 0.498199 0.146 Uiso 1 1 calc GR . . . .
C58 C 0.32946(14) 0.06239(12) 0.7820(2) 0.0490(7) Uani 1 1 d . . . . .
H58A H 0.3474(16) 0.0870(11) 0.815(2) 0.050(9) Uiso 1 1 d . . . . .
H58B H 0.3629(16) 0.0403(11) 0.781(2) 0.050(9) Uiso 1 1 d . . . . .
C59 C 0.27902(18) 0.04108(15) 0.8326(3) 0.0743(11) Uani 1 1 d . . . . .
H59A H 0.264318 0.014358 0.804918 0.111 Uiso 1 1 calc GR . . . .
H59B H 0.244118 0.061130 0.836111 0.111 Uiso 1 1 calc GR . . . .
H59C H 0.296803 0.034293 0.888696 0.111 Uiso 1 1 calc GR . . . .
C60 C 0.2577(6) 0.0327(5) 0.5974(10) 0.100(3) Uani 0.564(11) 1 d D U P B 1
H60A H 0.246939 0.044950 0.541437 0.120 Uiso 0.564(11) 1 calc R . P B 1
H60B H 0.295201 0.014648 0.593304 0.120 Uiso 0.564(11) 1 calc R . P B 1
C61 C 0.2050(5) 0.0031(4) 0.6184(8) 0.128(5) Uani 0.564(11) 1 d D U P B 1
H61A H 0.218032 -0.014206 0.667567 0.192 Uiso 0.564(11) 1 calc GR . P B 1
H61B H 0.194291 -0.016260 0.571361 0.192 Uiso 0.564(11) 1 calc GR . P B 1
H61C H 0.168645 0.020494 0.629883 0.192 Uiso 0.564(11) 1 calc GR . P B 1
C60' C 0.2356(8) 0.0340(6) 0.6146(14) 0.100(3) Uani 0.436(11) 1 d D . P B 2
H60C H 0.206860 0.022109 0.654122 0.120 Uiso 0.436(11) 1 calc R . P B 2
H60D H 0.209131 0.047595 0.569199 0.120 Uiso 0.436(11) 1 calc R . P B 2
C61' C 0.2657(9) -0.0053(5) 0.5759(12) 0.155(8) Uani 0.436(11) 1 d D U P B 2
H61D H 0.289858 0.004328 0.530181 0.233 Uiso 0.436(11) 1 calc GR . P B 2
H61E H 0.233295 -0.025442 0.554670 0.233 Uiso 0.436(11) 1 calc GR . P B 2
H61F H 0.293190 -0.019801 0.618181 0.233 Uiso 0.436(11) 1 calc GR . P B 2
C62 C 0.2160(2) 0.1211(2) 0.7076(3) 0.1041(18) Uani 1 1 d . . . . .
H62A H 0.206975 0.141815 0.661486 0.125 Uiso 1 1 calc R . . . .
H62B H 0.178063 0.103444 0.711914 0.125 Uiso 1 1 calc R . . . .
C63 C 0.2250(3) 0.14624(17) 0.7836(4) 0.119(2) Uani 1 1 d . . . . .
H63A H 0.254743 0.169588 0.775772 0.178 Uiso 1 1 calc GR . . . .
H63B H 0.241058 0.127401 0.829098 0.178 Uiso 1 1 calc GR . . . .
H63C H 0.185208 0.158683 0.797276 0.178 Uiso 1 1 calc GR . . . .
C64 C 0.4349(2) 0.01826(12) 0.6197(2) 0.0725(11) Uani 1 1 d . . . . .
H64A H 0.392231 0.029704 0.621607 0.087 Uiso 1 1 calc R . . . .
H64B H 0.463035 0.042020 0.605233 0.087 Uiso 1 1 calc R . . . .
C65 C 0.4373(5) -0.0203(3) 0.5575(5) 0.174(4) Uani 1 1 d . . . . .
H65A H 0.422426 -0.010552 0.501753 0.261 Uiso 1 1 calc GR . . . .
H65B H 0.410735 -0.043798 0.575110 0.261 Uiso 1 1 calc GR . . . .
H65C H 0.480123 -0.030648 0.556620 0.261 Uiso 1 1 calc GR . . . .
C66 C 0.49250(14) 0.03884(9) 0.8120(2) 0.0447(7) Uani 1 1 d . . . . .
H66A H 0.4607(16) 0.0539(11) 0.841(2) 0.052(9) Uiso 1 1 d . . . . .
H66B H 0.5187(16) 0.0622(11) 0.793(2) 0.053(9) Uiso 1 1 d . . . . .
C67 C 0.5332(2) 0.01905(14) 0.8858(3) 0.0766(11) Uani 1 1 d . . . . .
H67A H 0.545006 0.041814 0.926211 0.115 Uiso 1 1 calc GR . . . .
H67B H 0.570727 0.006284 0.865146 0.115 Uiso 1 1 calc GR . . . .
H67C H 0.509609 -0.003442 0.912584 0.115 Uiso 1 1 calc GR . . . .
C68 C 0.39378(19) -0.04374(11) 0.7715(3) 0.0677(10) Uani 1 1 d . . . . .
H68A H 0.355327 -0.029154 0.749020 0.081 Uiso 1 1 calc R . . . .
H68B H 0.393915 -0.073052 0.746629 0.081 Uiso 1 1 calc R . . . .
C69 C 0.3898(2) -0.04899(15) 0.8649(3) 0.0842(13) Uani 1 1 d . . . . .
H69A H 0.353448 -0.066582 0.875458 0.126 Uiso 1 1 calc GR . . . .
H69B H 0.386029 -0.020420 0.890489 0.126 Uiso 1 1 calc GR . . . .
H69C H 0.427491 -0.063330 0.888792 0.126 Uiso 1 1 calc GR . . . .
C70 C 0.5363(3) -0.05078(12) 0.7142(4) 0.105(2) Uani 1 1 d . . . . .
H70A H 0.537590 -0.055649 0.653667 0.126 Uiso 1 1 calc R . . . .
H70B H 0.575247 -0.035728 0.733368 0.126 Uiso 1 1 calc R . . . .
C71 C 0.5360(2) -0.09300(14) 0.7549(3) 0.0802(12) Uani 1 1 d . . . . .
H71A H 0.500818 -0.110085 0.731220 0.120 Uiso 1 1 calc GR . . . .
H71B H 0.532203 -0.089013 0.814608 0.120 Uiso 1 1 calc GR . . . .
H71C H 0.574867 -0.108246 0.746294 0.120 Uiso 1 1 calc GR . . . .
C72 C 0.50173(11) 0.16012(7) 0.73975(15) 0.0301(5) Uani 1 1 d . . . . .
C73 C 0.41455(11) 0.17539(8) 0.83208(16) 0.0313(5) Uani 1 1 d . . . . .
C74 C 0.40524(12) 0.16184(8) 0.91396(16) 0.0353(5) Uani 1 1 d . . . . .
C75 C 0.36127(13) 0.18318(10) 0.95816(18) 0.0439(6) Uani 1 1 d . . . . .
H75 H 0.353881 0.173536 1.012497 0.053 Uiso 1 1 calc R . . . .
C76 C 0.32835(14) 0.21791(11) 0.9248(2) 0.0497(7) Uani 1 1 d . . . . .
H76 H 0.297975 0.231764 0.955358 0.060 Uiso 1 1 calc R . . . .
C77 C 0.33984(13) 0.23249(10) 0.8463(2) 0.0459(7) Uani 1 1 d . . . . .
H77 H 0.318386 0.257310 0.824408 0.055 Uiso 1 1 calc R . . . .
C78 C 0.38213(12) 0.21168(9) 0.79839(17) 0.0368(6) Uani 1 1 d . . . . .
C79 C 0.39158(13) 0.23009(9) 0.71306(18) 0.0429(6) Uani 1 1 d . . . . .
H79 H 0.419623 0.210079 0.684545 0.051 Uiso 1 1 calc R . . . .
C80 C 0.42294(17) 0.27457(11) 0.7205(2) 0.0606(9) Uani 1 1 d . . . . .
H80A H 0.395933 0.294820 0.747657 0.091 Uiso 1 1 calc GR . . . .
H80B H 0.430298 0.285355 0.664880 0.091 Uiso 1 1 calc GR . . . .
H80C H 0.462651 0.271969 0.753548 0.091 Uiso 1 1 calc GR . . . .
C81 C 0.33129(16) 0.23459(13) 0.6586(2) 0.0649(10) Uani 1 1 d . . . . .
H81A H 0.308628 0.207072 0.657802 0.097 Uiso 1 1 calc GR . . . .
H81B H 0.340762 0.242199 0.601894 0.097 Uiso 1 1 calc GR . . . .
H81C H 0.305688 0.257376 0.681022 0.097 Uiso 1 1 calc GR . . . .
C82 C 0.44499(14) 0.12707(9) 0.95846(17) 0.0421(6) Uani 1 1 d . . . . .
H82 H 0.472988 0.114677 0.917744 0.050 Uiso 1 1 calc R . . . .
C83 C 0.4073(2) 0.08979(11) 0.9921(2) 0.0640(10) Uani 1 1 d . . . . .
H83A H 0.380153 0.101007 1.033323 0.096 Uiso 1 1 calc GR . . . .
H83B H 0.435625 0.068186 1.018316 0.096 Uiso 1 1 calc GR . . . .
H83C H 0.381955 0.076319 0.946309 0.096 Uiso 1 1 calc GR . . . .
C84 C 0.48587(15) 0.14699(11) 1.03012(19) 0.0513(7) Uani 1 1 d . . . . .
H84A H 0.508036 0.172093 1.009763 0.077 Uiso 1 1 calc GR . . . .
H84B H 0.515973 0.125417 1.052301 0.077 Uiso 1 1 calc GR . . . .
H84C H 0.459761 0.156195 1.074148 0.077 Uiso 1 1 calc GR . . . .
C85 C 0.55268(12) 0.13312(8) 0.61380(16) 0.0342(5) Uani 1 1 d . . . . .
C86 C 0.61135(13) 0.11340(8) 0.62745(19) 0.0406(6) Uani 1 1 d . . . . .
C87 C 0.65192(15) 0.11412(10) 0.5639(2) 0.0554(8) Uani 1 1 d . . . . .
H87 H 0.691833 0.101317 0.573157 0.067 Uiso 1 1 calc R . . . .
C88 C 0.63565(17) 0.13282(12) 0.4885(2) 0.0609(9) Uani 1 1 d . . . . .
H88 H 0.664294 0.133289 0.446518 0.073 Uiso 1 1 calc R . . . .
C89 C 0.57748(16) 0.15100(10) 0.4738(2) 0.0520(8) Uani 1 1 d . . . . .
H89 H 0.566230 0.163512 0.421089 0.062 Uiso 1 1 calc R . . . .
C90 C 0.53492(13) 0.15135(8) 0.53489(17) 0.0393(6) Uani 1 1 d . . . . .
C91 C 0.47235(14) 0.17262(9) 0.51561(17) 0.0430(6) Uani 1 1 d . . . . .
H91 H 0.444848 0.163790 0.559974 0.052 Uiso 1 1 calc R . . . .
C92 C 0.47756(17) 0.22206(10) 0.5179(3) 0.0606(9) Uani 1 1 d . . . . .
H92A H 0.494173 0.231295 0.573183 0.091 Uiso 1 1 calc GR . . . .
H92B H 0.436368 0.234855 0.505628 0.091 Uiso 1 1 calc GR . . . .
H92C H 0.505471 0.231665 0.476221 0.091 Uiso 1 1 calc GR . . . .
C93 C 0.4412(2) 0.15798(16) 0.4325(2) 0.0801(12) Uani 1 1 d . . . . .
H93A H 0.467124 0.166219 0.387639 0.120 Uiso 1 1 calc GR . . . .
H93B H 0.400419 0.171841 0.423666 0.120 Uiso 1 1 calc GR . . . .
H93C H 0.436023 0.126450 0.432844 0.120 Uiso 1 1 calc GR . . . .
C94 C 0.63123(13) 0.08940(9) 0.7073(2) 0.0449(7) Uani 1 1 d . . . . .
H94 H 0.600739 0.096433 0.749129 0.054 Uiso 1 1 calc R . . . .
C95 C 0.62815(16) 0.04082(10) 0.6912(3) 0.0612(9) Uani 1 1 d . . . . .
H95A H 0.586346 0.033050 0.668240 0.092 Uiso 1 1 calc GR . . . .
H95B H 0.637584 0.025224 0.743457 0.092 Uiso 1 1 calc GR . . . .
H95C H 0.658522 0.032932 0.651435 0.092 Uiso 1 1 calc GR . . . .
C96 C 0.69604(14) 0.10128(11) 0.7450(2) 0.0584(9) Uani 1 1 d . . . . .
H96A H 0.727028 0.093717 0.705931 0.088 Uiso 1 1 calc GR . . . .
H96B H 0.704738 0.085280 0.797038 0.088 Uiso 1 1 calc GR . . . .
H96C H 0.697883 0.132450 0.756334 0.088 Uiso 1 1 calc GR . . . .
C97 C 0.54403(12) 0.21150(8) 0.84748(16) 0.0358(5) Uani 1 1 d . . . . .
H97A H 0.505151 0.203983 0.873182 0.043 Uiso 1 1 calc R . . . .
H97B H 0.546258 0.243475 0.844355 0.043 Uiso 1 1 calc R . . . .
C98 C 0.59840(13) 0.19553(10) 0.90362(18) 0.0422(6) Uani 1 1 d . . . . .
C99 C 0.63063(14) 0.22472(12) 0.95678(19) 0.0512(7) Uani 1 1 d . . . . .
H99 H 0.619758 0.254530 0.954860 0.061 Uiso 1 1 calc R . . . .
C100 C 0.67836(17) 0.21065(17) 1.0124(2) 0.0740(12) Uani 1 1 d . . . . .
H100 H 0.700180 0.230682 1.048388 0.089 Uiso 1 1 calc R . . . .
C101 C 0.6939(2) 0.1673(2) 1.0150(3) 0.0941(17) Uani 1 1 d . . . . .
H101 H 0.726690 0.157507 1.052805 0.113 Uiso 1 1 calc R . . . .
C102 C 0.6622(2) 0.13816(17) 0.9631(3) 0.0903(15) Uani 1 1 d . . . . .
H102 H 0.673270 0.108380 0.965342 0.108 Uiso 1 1 calc R . . . .
C103 C 0.61450(18) 0.15199(12) 0.9077(2) 0.0635(9) Uani 1 1 d . . . . .
H103 H 0.592651 0.131680 0.872308 0.076 Uiso 1 1 calc R . . . .
C104 C 0.59403(12) 0.20647(8) 0.71401(18) 0.0381(6) Uani 1 1 d . . . . .
H10D H 0.581724 0.203001 0.654068 0.046 Uiso 1 1 calc R . . . .
H10E H 0.628906 0.186356 0.728157 0.046 Uiso 1 1 calc R . . . .
C105 C 0.61636(12) 0.25232(8) 0.72938(17) 0.0351(5) Uani 1 1 d . . . . .
C106 C 0.67138(12) 0.26079(9) 0.77641(18) 0.0402(6) Uani 1 1 d . . . . .
H106 H 0.694182 0.237436 0.801909 0.048 Uiso 1 1 calc R . . . .
C107 C 0.69367(13) 0.30259(10) 0.7869(2) 0.0465(7) Uani 1 1 d . . . . .
H107 H 0.731640 0.307668 0.818962 0.056 Uiso 1 1 calc R . . . .
C108 C 0.66075(14) 0.33698(9) 0.7508(2) 0.0464(7) Uani 1 1 d . . . . .
H108 H 0.675435 0.365777 0.758936 0.056 Uiso 1 1 calc R . . . .
C109 C 0.60669(15) 0.32915(9) 0.7031(2) 0.0502(7) Uani 1 1 d . . . . .
H109 H 0.584217 0.352652 0.677638 0.060 Uiso 1 1 calc R . . . .
C110 C 0.58460(13) 0.28736(9) 0.69187(19) 0.0441(6) Uani 1 1 d . . . . .
H110 H 0.547347 0.282447 0.658164 0.053 Uiso 1 1 calc R . . . .
N1 N -0.01151(10) 0.37157(6) 0.65054(12) 0.0308(4) Uani 1 1 d . . . . .
N2 N 0.04513(9) 0.35362(6) 0.76648(12) 0.0297(4) Uani 1 1 d . . . . .
N3 N -0.04350(10) 0.30848(7) 0.72747(13) 0.0317(4) Uani 1 1 d . . . . .
N4 N 0.45202(9) 0.14868(6) 0.78253(13) 0.0308(4) Uani 1 1 d . . . . .
N5 N 0.50724(10) 0.13266(6) 0.67542(13) 0.0316(4) Uani 1 1 d . . . . .
N6 N 0.54061(10) 0.19406(7) 0.76252(13) 0.0338(5) 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
Y1 Al1 3.1940(10) . ?
Y1 Al2 3.1133(11) . ?
Y1 C1 2.619(4) . ?
Y1 H1A 2.35(4) . ?
Y1 H1B 2.47(4) . ?
Y1 C3 2.572(4) . ?
Y1 H3A 2.44(4) . ?
Y1 H3B 2.50(4) . ?
Y1 C9 2.564(3) . ?
Y1 H9A 2.33(4) . ?
Y1 H9B 2.46(4) . ?
Y1 C11 2.622(8) . ?
Y1 H11B 2.28(9) . ?
Y1 C11' 2.489(12) . ?
Y1 H11C 2.25(10) . ?
Y1 C17 2.809(2) . ?
Y1 N1 2.336(2) . ?
Y1 N2 2.299(2) . ?
Y2 Al3 3.1520(10) . ?
Y2 Al4 3.1614(9) . ?
Y2 C56 2.550(3) . ?
Y2 H56A 2.45(4) . ?
Y2 H56B 2.37(4) . ?
Y2 C58 2.585(3) . ?
Y2 H58A 2.50(3) . ?
Y2 H58B 2.35(3) . ?
Y2 C66 2.583(3) . ?
Y2 H66A 2.43(3) . ?
Y2 H66B 2.45(3) . ?
Y2 C72 2.813(2) . ?
Y2 N4 2.298(2) . ?
Y2 N5 2.342(2) . ?
Al1 C1 2.062(3) . ?
Al1 C3 2.061(4) . ?
Al1 C5 2.008(4) . ?
Al1 C7 2.004(4) . ?
Al2 C9 2.059(4) . ?
Al2 C11 2.047(9) . ?
Al2 C11' 2.138(17) . ?
Al2 C13 1.956(6) . ?
Al2 C15 2.024(5) . ?
Al3 C56 2.079(4) . ?
Al3 C58 2.060(3) . ?
Al3 C60 2.012(16) . ?
Al3 C60' 1.995(19) . ?
Al3 C62 1.945(5) . ?
Al4 C64 2.091(4) . ?
Al4 C66 2.073(3) . ?
Al4 C68 1.990(4) . ?
Al4 C70 1.990(4) . ?
C1 H1A 1.06(4) . ?
C1 H1B 1.07(4) . ?
C1 C2 1.555(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.960(2) . ?
C3 H3B 0.961(2) . ?
C3 C4 1.549(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.498(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.522(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 1.14(4) . ?
C9 H9B 0.99(4) . ?
C9 C10 1.564(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.980(3) . ?
C11 H11B 0.980(3) . ?
C11 C12 1.539(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11' H11C 0.980(3) . ?
C11' H11D 0.980(3) . ?
C11' C12' 1.536(5) . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.429(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N1 1.356(3) . ?
C17 N2 1.366(3) . ?
C17 N3 1.372(3) . ?
C18 C19 1.415(4) . ?
C18 C23 1.406(4) . ?
C18 N1 1.444(3) . ?
C19 C20 1.398(4) . ?
C19 C27 1.514(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(4) . ?
C23 C24 1.523(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.528(5) . ?
C24 C26 1.523(5) . ?
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 H27 1.0000 . ?
C27 C28 1.534(4) . ?
C27 C29 1.529(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.406(4) . ?
C30 C35 1.413(4) . ?
C30 N2 1.436(3) . ?
C31 C32 1.397(4) . ?
C31 C39 1.522(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(4) . ?
C35 C36 1.518(4) . ?
C36 H36 1.0000 . ?
C36 C37 1.537(4) . ?
C36 C38 1.535(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.523(5) . ?
C39 C41 1.521(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.510(4) . ?
C42 N3 1.477(3) . ?
C43 C44 1.389(4) . ?
C43 C48 1.384(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.417(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.347(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(5) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.515(3) . ?
C49 N3 1.484(3) . ?
C50 C51 1.371(4) . ?
C50 C55 1.384(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.354(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(4) . ?
C55 H55 0.9500 . ?
C56 H56A 0.99(4) . ?
C56 H56B 0.99(4) . ?
C56 C57 1.572(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.99(3) . ?
C58 H58B 0.99(3) . ?
C58 C59 1.553(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.518(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
C60' C61' 1.529(5) . ?
C61' H61D 0.9800 . ?
C61' H61E 0.9800 . ?
C61' H61F 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.453(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.559(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.98(4) . ?
C66 H66B 0.98(4) . ?
C66 C67 1.554(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.524(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.460(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 N4 1.363(3) . ?
C72 N5 1.352(3) . ?
C72 N6 1.376(3) . ?
C73 C74 1.414(4) . ?
C73 C78 1.410(4) . ?
C73 N4 1.437(3) . ?
C74 C75 1.393(4) . ?
C74 C82 1.522(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.375(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.384(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.394(4) . ?
C78 C79 1.517(4) . ?
C79 H79 1.0000 . ?
C79 C80 1.532(5) . ?
C79 C81 1.523(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C82 C83 1.532(4) . ?
C82 C84 1.532(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.408(4) . ?
C85 C90 1.419(4) . ?
C85 N5 1.446(3) . ?
C86 C87 1.396(4) . ?
C86 C94 1.521(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.368(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.380(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.394(4) . ?
C90 C91 1.514(4) . ?
C91 H91 1.0000 . ?
C91 C92 1.531(4) . ?
C91 C93 1.524(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 1.0000 . ?
C94 C95 1.523(4) . ?
C94 C96 1.530(4) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.513(4) . ?
C97 N6 1.470(3) . ?
C98 C99 1.395(4) . ?
C98 C103 1.389(5) . ?
C99 H99 0.9500 . ?
C99 C100 1.386(5) . ?
C100 H100 0.9500 . ?
C100 C101 1.380(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.377(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.382(6) . ?
C103 H103 0.9500 . ?
C104 H10D 0.9900 . ?
C104 H10E 0.9900 . ?
C104 C105 1.511(4) . ?
C104 N6 1.489(3) . ?
C105 C106 1.387(4) . ?
C105 C110 1.395(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.384(4) . ?
C107 H107 0.9500 . ?
C107 C108 1.383(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.372(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.383(4) . ?
C110 H110 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 H1A 55.2(11) . . ?
Al1 Y1 H1B 55.4(10) . . ?
Al1 Y1 H3A 54.0(7) . . ?
Al1 Y1 H3B 58.1(5) . . ?
Al1 Y1 H9A 59.5(9) . . ?
Al1 Y1 H9B 99.8(9) . . ?
Al1 Y1 H11B 117.1(11) . . ?
Al1 Y1 H11C 140.9(5) . . ?
Al2 Y1 Al1 102.35(3) . . ?
Al2 Y1 H1A 111.1(11) . . ?
Al2 Y1 H1B 150.0(10) . . ?
Al2 Y1 H3A 65.9(2) . . ?
Al2 Y1 H3B 94.3(9) . . ?
Al2 Y1 H9A 61.2(9) . . ?
Al2 Y1 H9B 53.4(9) . . ?
Al2 Y1 H11B 54.7(12) . . ?
Al2 Y1 H11C 53.9(16) . . ?
C1 Y1 Al1 40.03(7) . . ?
C1 Y1 Al2 126.13(8) . . ?
C1 Y1 H1A 23.9(11) . . ?
C1 Y1 H1B 24.0(10) . . ?
C1 Y1 H3A 94.0(7) . . ?
C1 Y1 H3B 90.8(8) . . ?
C1 Y1 H9A 65.4(9) . . ?
C1 Y1 H9B 90.0(9) . . ?
C1 Y1 C11 165.9(2) . . ?
C1 Y1 H11B 156.1(9) . . ?
C1 Y1 H11C 178.9(11) . . ?
C1 Y1 C17 93.54(9) . . ?
H1A Y1 H1B 41.1(13) . . ?
H1A Y1 H3A 105.3(14) . . ?
H1A Y1 H3B 111.8(13) . . ?
H1A Y1 H9A 51.4(14) . . ?
H1A Y1 H9B 66.9(14) . . ?
H1A Y1 H11B 164.1(19) . . ?
H1A Y1 H11C 155(2) . . ?
H1B Y1 H3A 105.6(10) . . ?
H1B Y1 H3B 89.6(13) . . ?
H1B Y1 H9A 89.0(13) . . ?
H1B Y1 H9B 106.5(13) . . ?
H1B Y1 H11B 149.8(12) . . ?
H1B Y1 H11C 155.9(18) . . ?
C3 Y1 Al1 40.10(10) . . ?
C3 Y1 Al2 87.57(11) . . ?
C3 Y1 C1 78.12(12) . . ?
C3 Y1 H1A 95.2(11) . . ?
C3 Y1 H1B 85.2(9) . . ?
C3 Y1 H3A 21.88(8) . . ?
C3 Y1 H3B 21.78(12) . . ?
C3 Y1 H9A 81.9(9) . . ?
C3 Y1 H9B 119.8(10) . . ?
C3 Y1 C11 94.4(3) . . ?
C3 Y1 H11B 78.1(10) . . ?
C3 Y1 H11C 102.9(8) . . ?
C3 Y1 C17 133.20(10) . . ?
H3A Y1 H3B 33.1(9) . . ?
H3A Y1 H9A 74.8(13) . . ?
H3A Y1 H9B 105.3(12) . . ?
H3A Y1 H11B 63.7(15) . . ?
H3A Y1 H11C 87.0(8) . . ?
H3B Y1 H9A 103.3(9) . . ?
H3B Y1 H9B 138.4(11) . . ?
H3B Y1 H11B 65.9(11) . . ?
H3B Y1 H11C 90.3(15) . . ?
C9 Y1 Al1 84.92(9) . . ?
C9 Y1 Al2 41.11(9) . . ?
C9 Y1 C1 89.45(12) . . ?
C9 Y1 H1A 70.6(11) . . ?
C9 Y1 H1B 111.4(10) . . ?
C9 Y1 C3 97.72(12) . . ?
C9 Y1 H3A 82.9(8) . . ?
C9 Y1 H3B 115.9(6) . . ?
C9 Y1 H9A 26.5(9) . . ?
C9 Y1 H9B 22.5(9) . . ?
C9 Y1 C11 79.6(2) . . ?
C9 Y1 H11B 95.8(12) . . ?
C9 Y1 H11C 90.2(18) . . ?
C9 Y1 C17 128.49(10) . . ?
H9A Y1 H9B 41.2(12) . . ?
H9A Y1 H11B 113.0(17) . . ?
H9A Y1 H11C 114.5(19) . . ?
H9B Y1 H11B 103.7(12) . . ?
H9B Y1 H11C 89(2) . . ?
C11 Y1 Al1 129.0(3) . . ?
C11 Y1 Al2 40.7(2) . . ?
C11 Y1 H1A 149.6(11) . . ?
C11 Y1 H1B 169.0(10) . . ?
C11 Y1 H3A 76.0(6) . . ?
C11 Y1 H3B 86.1(10) . . ?
C11 Y1 H9A 101.9(9) . . ?
C11 Y1 H9B 83.3(9) . . ?
C11 Y1 H11B 21.7(4) . . ?
C11 Y1 C17 100.2(2) . . ?
C11' Y1 Al1 117.9(4) . . ?
C11' Y1 Al2 43.1(4) . . ?
C11' Y1 C1 157.7(4) . . ?
C11' Y1 H1A 153.9(11) . . ?
C11' Y1 H1B 161.0(10) . . ?
C11' Y1 C3 81.6(4) . . ?
C11' Y1 H3A 64.1(7) . . ?
C11' Y1 H3B 73.2(10) . . ?
C11' Y1 C9 84.1(4) . . ?
C11' Y1 H9A 102.6(10) . . ?
C11' Y1 H9B 92.0(10) . . ?
C11' Y1 H11C 23.16(19) . . ?
C11' Y1 C17 107.2(4) . . ?
C17 Y1 Al1 126.58(5) . . ?
C17 Y1 Al2 130.61(5) . . ?
C17 Y1 H1A 93.9(10) . . ?
C17 Y1 H1B 72.5(10) . . ?
C17 Y1 H3A 147.7(9) . . ?
C17 Y1 H3B 115.5(5) . . ?
C17 Y1 H9A 136.2(9) . . ?
C17 Y1 H9B 106.0(10) . . ?
C17 Y1 H11B 101.2(15) . . ?
C17 Y1 H11C 85.9(8) . . ?
N1 Y1 Al1 115.85(6) . . ?
N1 Y1 Al2 135.10(6) . . ?
N1 Y1 C1 98.68(9) . . ?
N1 Y1 H1A 109.8(10) . . ?
N1 Y1 H1B 74.7(10) . . ?
N1 Y1 C3 106.35(10) . . ?
N1 Y1 H3A 119.0(9) . . ?
N1 Y1 H3B 87.1(5) . . ?
N1 Y1 C9 155.69(10) . . ?
N1 Y1 H9A 160.7(9) . . ?
N1 Y1 H9B 133.8(9) . . ?
N1 Y1 C11 94.9(2) . . ?
N1 Y1 H11B 86.0(15) . . ?
N1 Y1 C11' 95.9(4) . . ?
N1 Y1 H11C 81.2(15) . . ?
N1 Y1 C17 28.74(7) . . ?
N2 Y1 Al1 131.08(6) . . ?
N2 Y1 Al2 112.87(6) . . ?
N2 Y1 C1 91.09(9) . . ?
N2 Y1 H1A 80.4(11) . . ?
N2 Y1 H1B 78.3(10) . . ?
N2 Y1 C3 159.36(11) . . ?
N2 Y1 H3A 174.3(9) . . ?
N2 Y1 H3B 144.4(6) . . ?
N2 Y1 C9 99.74(10) . . ?
N2 Y1 H9A 109.8(9) . . ?
N2 Y1 H9B 77.2(10) . . ?
N2 Y1 C11 99.5(3) . . ?
N2 Y1 H11B 110.8(13) . . ?
N2 Y1 C11' 111.0(4) . . ?
N2 Y1 H11C 88.0(4) . . ?
N2 Y1 C17 28.89(7) . . ?
N2 Y1 N1 57.50(7) . . ?
Al3 Y2 Al4 103.59(3) . . ?
Al3 Y2 H56A 55.3(10) . . ?
Al3 Y2 H56B 56.2(10) . . ?
Al3 Y2 H58A 53.3(8) . . ?
Al3 Y2 H58B 56.8(8) . . ?
Al3 Y2 H66A 112.0(8) . . ?
Al3 Y2 H66B 147.7(8) . . ?
Al4 Y2 H56A 149.6(10) . . ?
Al4 Y2 H56B 113.0(10) . . ?
Al4 Y2 H58A 96.4(8) . . ?
Al4 Y2 H58B 61.1(9) . . ?
Al4 Y2 H66A 55.5(8) . . ?
Al4 Y2 H66B 55.7(8) . . ?
C56 Y2 Al3 41.08(9) . . ?
C56 Y2 Al4 127.04(11) . . ?
C56 Y2 H56A 22.7(10) . . ?
C56 Y2 H56B 22.7(10) . . ?
C56 Y2 C58 80.91(11) . . ?
C56 Y2 H58A 87.5(8) . . ?
C56 Y2 H58B 97.6(8) . . ?
C56 Y2 C66 165.06(12) . . ?
C56 Y2 H66A 152.0(8) . . ?
C56 Y2 H66B 171.1(8) . . ?
C56 Y2 C72 101.31(11) . . ?
H56A Y2 H56B 38.5(13) . . ?
H56A Y2 H58A 87.3(12) . . ?
H56A Y2 H58B 110.3(13) . . ?
H56A Y2 H66A 147.9(12) . . ?
H56A Y2 H66B 153.0(13) . . ?
H56B Y2 H58A 107.8(13) . . ?
H56B Y2 H58B 107.3(13) . . ?
H56B Y2 H66A 163.4(13) . . ?
H56B Y2 H66B 150.5(13) . . ?
C58 Y2 Al3 40.58(8) . . ?
C58 Y2 Al4 83.44(8) . . ?
C58 Y2 H56A 89.3(9) . . ?
C58 Y2 H56B 96.4(10) . . ?
C58 Y2 H58A 22.4(8) . . ?
C58 Y2 H58B 22.6(8) . . ?
C58 Y2 H66A 71.5(8) . . ?
C58 Y2 H66B 108.0(8) . . ?
C58 Y2 C72 129.09(10) . . ?
H58A Y2 H58B 38.1(11) . . ?
H58A Y2 H66A 65.1(11) . . ?
H58A Y2 H66B 100.8(11) . . ?
H58B Y2 H66A 57.4(11) . . ?
H58B Y2 H66B 90.9(12) . . ?
C66 Y2 Al3 125.97(7) . . ?
C66 Y2 Al4 40.77(7) . . ?
C66 Y2 H56A 168.6(10) . . ?
C66 Y2 H56B 152.9(10) . . ?
C66 Y2 C58 88.07(10) . . ?
C66 Y2 H58A 86.1(8) . . ?
C66 Y2 H58B 69.2(9) . . ?
C66 Y2 H66A 22.2(8) . . ?
C66 Y2 H66B 22.2(8) . . ?
C66 Y2 C72 93.47(8) . . ?
H66A Y2 H66B 36.8(11) . . ?
C72 Y2 Al3 128.55(5) . . ?
C72 Y2 Al4 127.10(5) . . ?
C72 Y2 H56A 79.6(10) . . ?
C72 Y2 H56B 104.0(10) . . ?
C72 Y2 H58A 106.9(8) . . ?
C72 Y2 H58B 139.1(8) . . ?
C72 Y2 H66A 92.5(8) . . ?
C72 Y2 H66B 73.3(8) . . ?
N4 Y2 Al3 109.18(6) . . ?
N4 Y2 Al4 133.07(5) . . ?
N4 Y2 C56 99.51(12) . . ?
N4 Y2 H56A 77.2(10) . . ?
N4 Y2 H56B 113.0(10) . . ?
N4 Y2 C58 100.35(10) . . ?
N4 Y2 H58A 78.1(8) . . ?
N4 Y2 H58B 112.4(8) . . ?
N4 Y2 C66 92.35(9) . . ?
N4 Y2 H66A 81.1(8) . . ?
N4 Y2 H66B 79.3(8) . . ?
N4 Y2 C72 28.75(7) . . ?
N4 Y2 N5 57.28(7) . . ?
N5 Y2 Al3 137.40(6) . . ?
N5 Y2 Al4 114.06(5) . . ?
N5 Y2 C56 97.90(10) . . ?
N5 Y2 H56A 82.1(10) . . ?
N5 Y2 H56B 90.0(10) . . ?
N5 Y2 C58 157.29(10) . . ?
N5 Y2 H58A 135.4(8) . . ?
N5 Y2 H58B 162.7(8) . . ?
N5 Y2 C66 96.15(8) . . ?
N5 Y2 H66A 105.6(8) . . ?
N5 Y2 H66B 74.0(9) . . ?
N5 Y2 C72 28.59(7) . . ?
C1 Al1 Y1 54.80(10) . . ?
C3 Al1 Y1 53.48(10) . . ?
C3 Al1 C1 105.01(14) . . ?
C5 Al1 Y1 141.05(12) . . ?
C5 Al1 C1 109.47(18) . . ?
C5 Al1 C3 111.69(19) . . ?
C7 Al1 Y1 106.20(12) . . ?
C7 Al1 C1 112.21(15) . . ?
C7 Al1 C3 105.47(18) . . ?
C7 Al1 C5 112.70(17) . . ?
C9 Al2 Y1 54.97(9) . . ?
C9 Al2 C11' 107.5(3) . . ?
C11 Al2 Y1 56.6(2) . . ?
C11 Al2 C9 107.9(2) . . ?
C11' Al2 Y1 52.7(3) . . ?
C13 Al2 Y1 131.3(2) . . ?
C13 Al2 C9 106.2(2) . . ?
C13 Al2 C11 101.6(5) . . ?
C13 Al2 C11' 116.5(5) . . ?
C13 Al2 C15 116.3(3) . . ?
C15 Al2 Y1 112.40(18) . . ?
C15 Al2 C9 108.4(2) . . ?
C15 Al2 C11 115.7(4) . . ?
C15 Al2 C11' 101.5(5) . . ?
C56 Al3 Y2 53.73(10) . . ?
C58 Al3 Y2 54.75(9) . . ?
C58 Al3 C56 107.27(13) . . ?
C60 Al3 Y2 110.0(4) . . ?
C60 Al3 C56 101.9(4) . . ?
C60 Al3 C58 112.4(5) . . ?
C60' Al3 Y2 124.4(5) . . ?
C60' Al3 C56 116.1(6) . . ?
C60' Al3 C58 112.6(7) . . ?
C62 Al3 Y2 130.7(2) . . ?
C62 Al3 C56 109.0(2) . . ?
C62 Al3 C58 106.52(19) . . ?
C62 Al3 C60 119.2(5) . . ?
C62 Al3 C60' 104.9(5) . . ?
C64 Al4 Y2 54.14(10) . . ?
C66 Al4 Y2 54.44(8) . . ?
C66 Al4 C64 105.70(13) . . ?
C68 Al4 Y2 108.15(12) . . ?
C68 Al4 C64 107.01(19) . . ?
C68 Al4 C66 111.43(15) . . ?
C68 Al4 C70 111.15(17) . . ?
C70 Al4 Y2 140.60(12) . . ?
C70 Al4 C64 110.0(2) . . ?
C70 Al4 C66 111.3(2) . . ?
Y1 C1 H1A 64(2) . . ?
Y1 C1 H1B 70(2) . . ?
Al1 C1 Y1 85.17(13) . . ?
Al1 C1 H1A 114(2) . . ?
Al1 C1 H1B 117(2) . . ?
H1A C1 H1B 106(3) . . ?
C2 C1 Y1 168.1(2) . . ?
C2 C1 Al1 106.7(2) . . ?
C2 C1 H1A 109(2) . . ?
C2 C1 H1B 104(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Y1 C3 H3A 72(3) . . ?
Y1 C3 H3B 75(3) . . ?
Al1 C3 Y1 86.42(13) . . ?
Al1 C3 H3A 117(3) . . ?
Al1 C3 H3B 136(3) . . ?
H3A C3 H3B 94(4) . . ?
C4 C3 Y1 171.4(4) . . ?
C4 C3 Al1 102.1(3) . . ?
C4 C3 H3A 103(3) . . ?
C4 C3 H3B 99(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Al1 C5 H5A 108.9 . . ?
Al1 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 Al1 113.4(3) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Al1 C7 H7A 107.9 . . ?
Al1 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 Al1 117.6(3) . . ?
C8 C7 H7A 107.9 . . ?
C8 C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Y1 C9 H9A 65.3(18) . . ?
Y1 C9 H9B 73(2) . . ?
Al2 C9 Y1 83.92(12) . . ?
Al2 C9 H9A 123.3(18) . . ?
Al2 C9 H9B 110(2) . . ?
H9A C9 H9B 105(3) . . ?
C10 C9 Y1 169.7(3) . . ?
C10 C9 Al2 103.6(3) . . ?
C10 C9 H9A 104.4(18) . . ?
C10 C9 H9B 110(2) . . ?
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 . . ?
Y1 C11 H11A 81(4) . . ?
Y1 C11 H11B 59(5) . . ?
Al2 C11 Y1 82.7(3) . . ?
Al2 C11 H11A 117(4) . . ?
Al2 C11 H11B 113(5) . . ?
H11A C11 H11B 109.5(6) . . ?
C12 C11 Y1 173.8(8) . . ?
C12 C11 Al2 101.9(6) . . ?
C12 C11 H11A 101(4) . . ?
C12 C11 H11B 115(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Y1 C11' H11C 65(6) . . ?
Y1 C11' H11D 90(5) . . ?
Al2 C11' Y1 84.2(5) . . ?
Al2 C11' H11C 103(5) . . ?
Al2 C11' H11D 140(5) . . ?
H11C C11' H11D 109.5(6) . . ?
C12' C11' Y1 167.3(13) . . ?
C12' C11' Al2 101.8(9) . . ?
C12' C11' H11C 124(6) . . ?
C12' C11' H11D 78(5) . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
Al2 C13 H13A 107.4 . . ?
Al2 C13 H13B 107.4 . . ?
H13A C13 H13B 106.9 . . ?
C14 C13 Al2 119.6(4) . . ?
C14 C13 H13A 107.4 . . ?
C14 C13 H13B 107.4 . . ?
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 . . ?
Al2 C15 H15A 107.2 . . ?
Al2 C15 H15B 107.2 . . ?
H15A C15 H15B 106.8 . . ?
C16 C15 Al2 120.5(5) . . ?
C16 C15 H15A 107.2 . . ?
C16 C15 H15B 107.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 Y1 55.91(12) . . ?
N1 C17 N2 109.9(2) . . ?
N1 C17 N3 126.4(2) . . ?
N2 C17 Y1 54.39(11) . . ?
N2 C17 N3 123.6(2) . . ?
N3 C17 Y1 172.61(17) . . ?
C19 C18 N1 118.4(2) . . ?
C23 C18 C19 120.1(2) . . ?
C23 C18 N1 121.4(2) . . ?
C18 C19 C27 122.8(2) . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 C27 118.7(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C24 123.2(2) . . ?
C22 C23 C18 118.7(3) . . ?
C22 C23 C24 118.1(3) . . ?
C23 C24 H24 107.8 . . ?
C23 C24 C25 113.5(3) . . ?
C23 C24 C26 110.6(3) . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C26 C24 C25 109.2(3) . . ?
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 . . ?
C19 C27 H27 107.7 . . ?
C19 C27 C28 112.0(2) . . ?
C19 C27 C29 112.5(3) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 109.0(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 119.7(2) . . ?
C31 C30 N2 121.3(2) . . ?
C35 C30 N2 118.6(2) . . ?
C30 C31 C39 123.3(2) . . ?
C32 C31 C30 118.7(3) . . ?
C32 C31 C39 118.0(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.5(3) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 C36 123.2(2) . . ?
C34 C35 C30 118.9(2) . . ?
C34 C35 C36 117.8(2) . . ?
C35 C36 H36 108.1 . . ?
C35 C36 C37 110.9(2) . . ?
C35 C36 C38 112.6(2) . . ?
C37 C36 H36 108.1 . . ?
C38 C36 H36 108.1 . . ?
C38 C36 C37 109.0(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 H39 108.1 . . ?
C31 C39 C40 112.8(3) . . ?
C40 C39 H39 108.1 . . ?
C41 C39 C31 110.5(3) . . ?
C41 C39 H39 108.1 . . ?
C41 C39 C40 109.0(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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
N3 C42 H42A 108.6 . . ?
N3 C42 H42B 108.6 . . ?
N3 C42 C43 114.8(2) . . ?
C44 C43 C42 119.7(3) . . ?
C48 C43 C42 121.5(3) . . ?
C48 C43 C44 118.6(3) . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(4) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 120.9(4) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 121.5(4) . . ?
C43 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
N3 C49 H49A 108.8 . . ?
N3 C49 H49B 108.8 . . ?
N3 C49 C50 113.8(2) . . ?
C51 C50 C49 119.4(2) . . ?
C51 C50 C55 118.0(2) . . ?
C55 C50 C49 122.4(2) . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.5(3) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.5(3) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.3(3) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 C54 121.2(3) . . ?
C50 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
Y2 C56 H56A 73(2) . . ?
Y2 C56 H56B 69(2) . . ?
Al3 C56 Y2 85.18(12) . . ?
Al3 C56 H56A 117(2) . . ?
Al3 C56 H56B 118(2) . . ?
H56A C56 H56B 107(3) . . ?
C57 C56 Y2 172.7(3) . . ?
C57 C56 Al3 101.1(3) . . ?
C57 C56 H56A 107(2) . . ?
C57 C56 H56B 105(2) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Y2 C58 H58A 74(2) . . ?
Y2 C58 H58B 65.1(19) . . ?
Al3 C58 Y2 84.67(11) . . ?
Al3 C58 H58A 112(2) . . ?
Al3 C58 H58B 121.0(19) . . ?
H58A C58 H58B 106(3) . . ?
C59 C58 Y2 169.6(3) . . ?
C59 C58 Al3 103.7(2) . . ?
C59 C58 H58A 108(2) . . ?
C59 C58 H58B 104.9(19) . . ?
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 . . ?
Al3 C60 H60A 107.7 . . ?
Al3 C60 H60B 107.7 . . ?
H60A C60 H60B 107.1 . . ?
C61 C60 Al3 118.6(11) . . ?
C61 C60 H60A 107.7 . . ?
C61 C60 H60B 107.7 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Al3 C60' H60C 105.9 . . ?
Al3 C60' H60D 105.9 . . ?
H60C C60' H60D 106.2 . . ?
C61' C60' Al3 125.7(12) . . ?
C61' C60' H60C 105.9 . . ?
C61' C60' H60D 105.9 . . ?
C60' C61' H61D 109.5 . . ?
C60' C61' H61E 109.5 . . ?
C60' C61' H61F 109.5 . . ?
H61D C61' H61E 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
Al3 C62 H62A 107.2 . . ?
Al3 C62 H62B 107.2 . . ?
H62A C62 H62B 106.8 . . ?
C63 C62 Al3 120.5(4) . . ?
C63 C62 H62A 107.2 . . ?
C63 C62 H62B 107.2 . . ?
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 . . ?
Al4 C64 H64A 111.5 . . ?
Al4 C64 H64B 111.5 . . ?
H64A C64 H64B 109.3 . . ?
C65 C64 Al4 101.6(4) . . ?
C65 C64 H64A 111.5 . . ?
C65 C64 H64B 111.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Y2 C66 H66A 70.3(19) . . ?
Y2 C66 H66B 71(2) . . ?
Al4 C66 Y2 84.79(11) . . ?
Al4 C66 H66A 119(2) . . ?
Al4 C66 H66B 120(2) . . ?
H66A C66 H66B 104(3) . . ?
C67 C66 Y2 167.5(3) . . ?
C67 C66 Al4 107.6(2) . . ?
C67 C66 H66A 101(2) . . ?
C67 C66 H66B 103(2) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Al4 C68 H68A 107.8 . . ?
Al4 C68 H68B 107.8 . . ?
H68A C68 H68B 107.1 . . ?
C69 C68 Al4 118.1(3) . . ?
C69 C68 H68A 107.8 . . ?
C69 C68 H68B 107.8 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Al4 C70 H70A 108.0 . . ?
Al4 C70 H70B 108.0 . . ?
H70A C70 H70B 107.3 . . ?
C71 C70 Al4 117.0(3) . . ?
C71 C70 H70A 108.0 . . ?
C71 C70 H70B 108.0 . . ?
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 . . ?
N4 C72 Y2 54.16(12) . . ?
N4 C72 N6 123.3(2) . . ?
N5 C72 Y2 55.98(12) . . ?
N5 C72 N4 110.0(2) . . ?
N5 C72 N6 126.7(2) . . ?
N6 C72 Y2 174.15(17) . . ?
C74 C73 N4 118.2(2) . . ?
C78 C73 C74 119.7(2) . . ?
C78 C73 N4 121.7(2) . . ?
C73 C74 C82 122.4(2) . . ?
C75 C74 C73 119.1(2) . . ?
C75 C74 C82 118.3(2) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.4(3) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 120.3 . . ?
C75 C76 C77 119.4(3) . . ?
C77 C76 H76 120.3 . . ?
C76 C77 H77 119.2 . . ?
C76 C77 C78 121.6(3) . . ?
C78 C77 H77 119.2 . . ?
C73 C78 C79 123.5(2) . . ?
C77 C78 C73 118.7(3) . . ?
C77 C78 C79 117.8(2) . . ?
C78 C79 H79 108.1 . . ?
C78 C79 C80 110.7(3) . . ?
C78 C79 C81 113.1(3) . . ?
C80 C79 H79 108.1 . . ?
C81 C79 H79 108.1 . . ?
C81 C79 C80 108.5(3) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C74 C82 H82 107.9 . . ?
C74 C82 C83 113.7(3) . . ?
C74 C82 C84 110.3(2) . . ?
C83 C82 H82 107.9 . . ?
C83 C82 C84 109.0(2) . . ?
C84 C82 H82 107.9 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 119.6(2) . . ?
C86 C85 N5 122.4(2) . . ?
C90 C85 N5 117.9(2) . . ?
C85 C86 C94 122.6(2) . . ?
C87 C86 C85 118.9(3) . . ?
C87 C86 C94 118.4(3) . . ?
C86 C87 H87 119.2 . . ?
C88 C87 C86 121.7(3) . . ?
C88 C87 H87 119.2 . . ?
C87 C88 H88 120.1 . . ?
C87 C88 C89 119.8(3) . . ?
C89 C88 H88 120.1 . . ?
C88 C89 H89 119.4 . . ?
C88 C89 C90 121.3(3) . . ?
C90 C89 H89 119.4 . . ?
C85 C90 C91 122.4(2) . . ?
C89 C90 C85 118.8(3) . . ?
C89 C90 C91 118.8(3) . . ?
C90 C91 H91 107.5 . . ?
C90 C91 C92 111.4(3) . . ?
C90 C91 C93 112.5(3) . . ?
C92 C91 H91 107.5 . . ?
C93 C91 H91 107.5 . . ?
C93 C91 C92 110.1(3) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C86 C94 H94 107.8 . . ?
C86 C94 C95 109.2(3) . . ?
C86 C94 C96 114.5(2) . . ?
C95 C94 H94 107.8 . . ?
C95 C94 C96 109.4(3) . . ?
C96 C94 H94 107.8 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H97A C97 H97B 107.5 . . ?
C98 C97 H97A 108.5 . . ?
C98 C97 H97B 108.5 . . ?
N6 C97 H97A 108.5 . . ?
N6 C97 H97B 108.5 . . ?
N6 C97 C98 115.1(2) . . ?
C99 C98 C97 119.2(3) . . ?
C103 C98 C97 121.6(3) . . ?
C103 C98 C99 119.0(3) . . ?
C98 C99 H99 119.7 . . ?
C100 C99 C98 120.7(4) . . ?
C100 C99 H99 119.7 . . ?
C99 C100 H100 120.3 . . ?
C101 C100 C99 119.4(4) . . ?
C101 C100 H100 120.3 . . ?
C100 C101 H101 119.8 . . ?
C102 C101 C100 120.4(4) . . ?
C102 C101 H101 119.8 . . ?
C101 C102 H102 119.8 . . ?
C101 C102 C103 120.4(4) . . ?
C103 C102 H102 119.8 . . ?
C98 C103 H103 119.9 . . ?
C102 C103 C98 120.1(4) . . ?
C102 C103 H103 119.9 . . ?
H10D C104 H10E 107.7 . . ?
C105 C104 H10D 108.8 . . ?
C105 C104 H10E 108.8 . . ?
N6 C104 H10D 108.8 . . ?
N6 C104 H10E 108.8 . . ?
N6 C104 C105 113.9(2) . . ?
C106 C105 C104 121.1(2) . . ?
C106 C105 C110 117.8(2) . . ?
C110 C105 C104 121.0(2) . . ?
C105 C106 H106 119.4 . . ?
C107 C106 C105 121.3(3) . . ?
C107 C106 H106 119.4 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.1(3) . . ?
C108 C107 H107 120.0 . . ?
C107 C108 H108 120.3 . . ?
C109 C108 C107 119.4(3) . . ?
C109 C108 H108 120.3 . . ?
C108 C109 H109 119.7 . . ?
C108 C109 C110 120.6(3) . . ?
C110 C109 H109 119.7 . . ?
C105 C110 H110 119.6 . . ?
C109 C110 C105 120.8(3) . . ?
C109 C110 H110 119.6 . . ?
C17 N1 Y1 95.35(14) . . ?
C17 N1 C18 128.2(2) . . ?
C18 N1 Y1 136.26(15) . . ?
C17 N2 Y1 96.72(14) . . ?
C17 N2 C30 129.0(2) . . ?
C30 N2 Y1 131.37(15) . . ?
C17 N3 C42 120.6(2) . . ?
C17 N3 C49 122.5(2) . . ?
C42 N3 C49 113.3(2) . . ?
C72 N4 Y2 97.09(15) . . ?
C72 N4 C73 128.9(2) . . ?
C73 N4 Y2 129.80(16) . . ?
C72 N5 Y2 95.43(14) . . ?
C72 N5 C85 128.5(2) . . ?
C85 N5 Y2 135.92(16) . . ?
C72 N6 C97 121.1(2) . . ?
C72 N6 C104 122.4(2) . . ?
C97 N6 C104 114.0(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
Y1 C17 N1 C18 -176.0(3) . . . . ?
Y1 C17 N2 C30 -162.1(3) . . . . ?
Y2 C72 N4 C73 -158.2(3) . . . . ?
Y2 C72 N5 C85 -176.4(3) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C18 C19 C27 C28 102.7(3) . . . . ?
C18 C19 C27 C29 -134.0(3) . . . . ?
C18 C23 C24 C25 -128.6(3) . . . . ?
C18 C23 C24 C26 108.2(3) . . . . ?
C19 C18 C23 C22 1.7(4) . . . . ?
C19 C18 C23 C24 -177.8(2) . . . . ?
C19 C18 N1 Y1 92.4(3) . . . . ?
C19 C18 N1 C17 -93.3(3) . . . . ?
C19 C20 C21 C22 1.1(5) . . . . ?
C20 C19 C27 C28 -74.2(3) . . . . ?
C20 C19 C27 C29 49.1(4) . . . . ?
C20 C21 C22 C23 -2.1(5) . . . . ?
C21 C22 C23 C18 0.6(4) . . . . ?
C21 C22 C23 C24 -179.8(3) . . . . ?
C22 C23 C24 C25 51.8(4) . . . . ?
C22 C23 C24 C26 -71.3(4) . . . . ?
C23 C18 C19 C20 -2.6(4) . . . . ?
C23 C18 C19 C27 -179.5(2) . . . . ?
C23 C18 N1 Y1 -83.6(3) . . . . ?
C23 C18 N1 C17 90.6(3) . . . . ?
C27 C19 C20 C21 178.2(3) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C30 C31 C39 C40 118.1(4) . . . . ?
C30 C31 C39 C41 -119.6(3) . . . . ?
C30 C35 C36 C37 114.4(3) . . . . ?
C30 C35 C36 C38 -123.2(3) . . . . ?
C31 C30 C35 C34 4.0(4) . . . . ?
C31 C30 C35 C36 -171.7(2) . . . . ?
C31 C30 N2 Y1 -94.9(3) . . . . ?
C31 C30 N2 C17 61.1(4) . . . . ?
C31 C32 C33 C34 1.8(5) . . . . ?
C32 C31 C39 C40 -63.0(4) . . . . ?
C32 C31 C39 C41 59.3(4) . . . . ?
C32 C33 C34 C35 -1.2(5) . . . . ?
C33 C34 C35 C30 -1.7(4) . . . . ?
C33 C34 C35 C36 174.3(3) . . . . ?
C34 C35 C36 C37 -61.4(3) . . . . ?
C34 C35 C36 C38 61.1(3) . . . . ?
C35 C30 C31 C32 -3.5(4) . . . . ?
C35 C30 C31 C39 175.4(2) . . . . ?
C35 C30 N2 Y1 78.4(3) . . . . ?
C35 C30 N2 C17 -125.6(3) . . . . ?
C39 C31 C32 C33 -178.3(3) . . . . ?
C42 C43 C44 C45 171.6(3) . . . . ?
C42 C43 C48 C47 -173.2(3) . . . . ?
C43 C42 N3 C17 95.5(3) . . . . ?
C43 C42 N3 C49 -63.5(3) . . . . ?
C43 C44 C45 C46 2.3(6) . . . . ?
C44 C43 C48 C47 1.1(5) . . . . ?
C44 C45 C46 C47 0.0(7) . . . . ?
C45 C46 C47 C48 -1.8(7) . . . . ?
C46 C47 C48 C43 1.3(6) . . . . ?
C48 C43 C44 C45 -2.8(5) . . . . ?
C49 C50 C51 C52 177.5(3) . . . . ?
C49 C50 C55 C54 -179.1(3) . . . . ?
C50 C49 N3 C17 158.7(2) . . . . ?
C50 C49 N3 C42 -42.8(3) . . . . ?
C50 C51 C52 C53 0.9(6) . . . . ?
C51 C50 C55 C54 -4.5(5) . . . . ?
C51 C52 C53 C54 -2.9(7) . . . . ?
C52 C53 C54 C55 1.2(6) . . . . ?
C53 C54 C55 C50 2.5(5) . . . . ?
C55 C50 C51 C52 2.7(5) . . . . ?
C73 C74 C75 C76 -2.1(4) . . . . ?
C73 C74 C82 C83 -125.9(3) . . . . ?
C73 C74 C82 C84 111.3(3) . . . . ?
C73 C78 C79 C80 -111.3(3) . . . . ?
C73 C78 C79 C81 126.7(3) . . . . ?
C74 C73 C78 C77 -2.1(4) . . . . ?
C74 C73 C78 C79 176.6(3) . . . . ?
C74 C73 N4 Y2 80.6(3) . . . . ?
C74 C73 N4 C72 -128.0(3) . . . . ?
C74 C75 C76 C77 -1.2(5) . . . . ?
C75 C74 C82 C83 59.0(3) . . . . ?
C75 C74 C82 C84 -63.8(3) . . . . ?
C75 C76 C77 C78 2.9(5) . . . . ?
C76 C77 C78 C73 -1.2(4) . . . . ?
C76 C77 C78 C79 180.0(3) . . . . ?
C77 C78 C79 C80 67.4(3) . . . . ?
C77 C78 C79 C81 -54.6(4) . . . . ?
C78 C73 C74 C75 3.8(4) . . . . ?
C78 C73 C74 C82 -171.3(2) . . . . ?
C78 C73 N4 Y2 -92.6(3) . . . . ?
C78 C73 N4 C72 58.7(4) . . . . ?
C82 C74 C75 C76 173.1(3) . . . . ?
C85 C86 C87 C88 -1.1(5) . . . . ?
C85 C86 C94 C95 104.1(3) . . . . ?
C85 C86 C94 C96 -132.9(3) . . . . ?
C85 C90 C91 C92 102.0(3) . . . . ?
C85 C90 C91 C93 -133.8(3) . . . . ?
C86 C85 C90 C89 -3.0(4) . . . . ?
C86 C85 C90 C91 179.3(3) . . . . ?
C86 C85 N5 Y2 -89.6(3) . . . . ?
C86 C85 N5 C72 85.3(3) . . . . ?
C86 C87 C88 C89 -0.9(5) . . . . ?
C87 C86 C94 C95 -72.9(3) . . . . ?
C87 C86 C94 C96 50.1(4) . . . . ?
C87 C88 C89 C90 1.0(5) . . . . ?
C88 C89 C90 C85 0.9(5) . . . . ?
C88 C89 C90 C91 178.7(3) . . . . ?
C89 C90 C91 C92 -75.7(4) . . . . ?
C89 C90 C91 C93 48.5(4) . . . . ?
C90 C85 C86 C87 3.0(4) . . . . ?
C90 C85 C86 C94 -173.9(3) . . . . ?
C90 C85 N5 Y2 85.5(3) . . . . ?
C90 C85 N5 C72 -99.6(3) . . . . ?
C94 C86 C87 C88 176.0(3) . . . . ?
C97 C98 C99 C100 176.3(3) . . . . ?
C97 C98 C103 C102 -176.3(3) . . . . ?
C98 C97 N6 C72 99.2(3) . . . . ?
C98 C97 N6 C104 -63.4(3) . . . . ?
C98 C99 C100 C101 -0.1(5) . . . . ?
C99 C98 C103 C102 -0.7(5) . . . . ?
C99 C100 C101 C102 -0.2(7) . . . . ?
C100 C101 C102 C103 0.1(7) . . . . ?
C101 C102 C103 C98 0.4(7) . . . . ?
C103 C98 C99 C100 0.5(5) . . . . ?
C104 C105 C106 C107 176.5(3) . . . . ?
C104 C105 C110 C109 -177.1(3) . . . . ?
C105 C104 N6 C72 159.3(2) . . . . ?
C105 C104 N6 C97 -38.3(3) . . . . ?
C105 C106 C107 C108 0.6(4) . . . . ?
C106 C105 C110 C109 -1.6(4) . . . . ?
C106 C107 C108 C109 -1.4(5) . . . . ?
C107 C108 C109 C110 0.8(5) . . . . ?
C108 C109 C110 C105 0.7(5) . . . . ?
C110 C105 C106 C107 0.9(4) . . . . ?
N1 C17 N2 Y1 6.6(2) . . . . ?
N1 C17 N2 C30 -155.5(2) . . . . ?
N1 C17 N3 C42 -155.3(2) . . . . ?
N1 C17 N3 C49 1.7(4) . . . . ?
N1 C18 C19 C20 -178.7(2) . . . . ?
N1 C18 C19 C27 4.4(4) . . . . ?
N1 C18 C23 C22 177.7(2) . . . . ?
N1 C18 C23 C24 -1.8(4) . . . . ?
N2 C17 N1 Y1 -6.4(2) . . . . ?
N2 C17 N1 C18 177.6(2) . . . . ?
N2 C17 N3 C42 22.3(4) . . . . ?
N2 C17 N3 C49 179.3(2) . . . . ?
N2 C30 C31 C32 169.7(2) . . . . ?
N2 C30 C31 C39 -11.4(4) . . . . ?
N2 C30 C35 C34 -169.4(2) . . . . ?
N2 C30 C35 C36 14.9(4) . . . . ?
N3 C17 N1 Y1 171.4(2) . . . . ?
N3 C17 N1 C18 -4.6(4) . . . . ?
N3 C17 N2 Y1 -171.4(2) . . . . ?
N3 C17 N2 C30 26.6(4) . . . . ?
N3 C42 C43 C44 138.1(3) . . . . ?
N3 C42 C43 C48 -47.7(4) . . . . ?
N3 C49 C50 C51 126.5(3) . . . . ?
N3 C49 C50 C55 -59.0(4) . . . . ?
N4 C72 N5 Y2 -4.36(19) . . . . ?
N4 C72 N5 C85 179.2(2) . . . . ?
N4 C72 N6 C97 19.9(3) . . . . ?
N4 C72 N6 C104 -178.9(2) . . . . ?
N4 C73 C74 C75 -169.6(2) . . . . ?
N4 C73 C74 C82 15.3(4) . . . . ?
N4 C73 C78 C77 171.0(2) . . . . ?
N4 C73 C78 C79 -10.3(4) . . . . ?
N5 C72 N4 Y2 4.5(2) . . . . ?
N5 C72 N4 C73 -153.7(2) . . . . ?
N5 C72 N6 C97 -157.8(2) . . . . ?
N5 C72 N6 C104 3.4(4) . . . . ?
N5 C85 C86 C87 178.1(3) . . . . ?
N5 C85 C86 C94 1.1(4) . . . . ?
N5 C85 C90 C89 -178.2(2) . . . . ?
N5 C85 C90 C91 4.1(4) . . . . ?
N6 C72 N4 Y2 -173.59(19) . . . . ?
N6 C72 N4 C73 28.2(4) . . . . ?
N6 C72 N5 Y2 173.6(2) . . . . ?
N6 C72 N5 C85 -2.8(4) . . . . ?
N6 C97 C98 C99 138.6(3) . . . . ?
N6 C97 C98 C103 -45.8(4) . . . . ?
N6 C104 C105 C106 106.0(3) . . . . ?
N6 C104 C105 C110 -78.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
