# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_230322c
_audit_block_doi                 10.5517/ccdc.csd.cc2fx09p
_database_code_depnum_ccdc_archive 'CCDC 2261242'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT04167G 2023
loop_
_audit_author_name
_audit_author_address
'Fen You'
;Shanghai university
China
;
_audit_update_record             
;
2023-05-07 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_audit_creation_date             2023-05-06
_audit_creation_method           
; 
Olex2 1.2-beta 
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103) 
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H58 N4 P Sc'
_chemical_formula_sum            'C51 H58 N4 P Sc'
_chemical_formula_weight         802.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8185(12)
_cell_length_b                   12.4335(15)
_cell_length_c                   15.9472(17)
_cell_angle_alpha                89.192(4)
_cell_angle_beta                 71.996(4)
_cell_angle_gamma                87.743(4)
_cell_volume                     2226.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2373
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1162 before and 0.0839 after correction. 
The Ratio of minimum to maximum transmission is 0.7103. 
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    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_unetI/netI     0.2026
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13826
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.150
_diffrn_reflns_theta_max         25.150
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_temperature      150.0
_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                3934
_reflns_number_total             7945
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.0955
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1298P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2731
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Ternary CH refined with riding coordinates: 
 C22(H22), C25(H25) 
2.b Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C3(H3A,H3B) 
2.c Aromatic/amide H refined with riding coordinates: 
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), 
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C29(H29), C30(H30), C31(H31), 
  C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), 
 C43(H43), C46(H46), C47(H47), C48(H48), C49(H49) 
2.d Idealised Me refined as rotating group: 
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B, 
 H27C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A, 
 H51B,H51C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.71024(9) 0.23707(9) 0.77664(7) 0.0197(4) Uani 1 1 d . . . . .
P1 P 0.78143(13) 0.14823(12) 0.39678(10) 0.0206(4) Uani 1 1 d . . . . .
N1 N 0.6482(4) 0.1983(4) 0.6654(3) 0.0206(11) Uani 1 1 d . . . . .
N2 N 0.5491(4) 0.3252(4) 0.7640(3) 0.0193(11) Uani 1 1 d . . . . .
N3 N 0.6725(5) 0.3109(4) 0.9236(3) 0.0283(13) Uani 1 1 d . . . . .
N4 N 0.8942(4) 0.1244(4) 0.7185(3) 0.0193(11) Uani 1 1 d . . . . .
C1 C 0.5506(5) 0.2654(4) 0.6936(4) 0.0180(13) Uani 1 1 d . . . . .
C2 C 0.6762(5) 0.1432(4) 0.5804(3) 0.0178(13) Uani 1 1 d . . . . .
H2A H 0.604613 0.106668 0.577274 0.021 Uiso 1 1 calc R . . . .
H2B H 0.739676 0.087329 0.576298 0.021 Uiso 1 1 calc R . . . .
C3 C 0.7166(5) 0.2195(5) 0.5028(4) 0.0211(14) Uani 1 1 d . . . . .
H3A H 0.776603 0.267062 0.512502 0.025 Uiso 1 1 calc R . . . .
H3B H 0.647676 0.265478 0.499624 0.025 Uiso 1 1 calc R . . . .
C4 C 0.6557(5) 0.1366(4) 0.3532(4) 0.0184(13) Uani 1 1 d . . . . .
C5 C 0.6800(6) 0.1066(5) 0.2646(4) 0.0258(15) Uani 1 1 d . . . . .
H5 H 0.760557 0.098114 0.228660 0.031 Uiso 1 1 calc R . . . .
C6 C 0.5900(6) 0.0892(5) 0.2281(4) 0.0311(16) Uani 1 1 d . . . . .
H6 H 0.608608 0.071578 0.167448 0.037 Uiso 1 1 calc R . . . .
C7 C 0.4720(6) 0.0978(5) 0.2816(4) 0.0301(16) Uani 1 1 d . . . . .
H7 H 0.409201 0.083883 0.258189 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4472(6) 0.1264(5) 0.3680(4) 0.0299(16) Uani 1 1 d . . . . .
H8 H 0.366690 0.133406 0.404326 0.036 Uiso 1 1 calc R . . . .
C9 C 0.5367(5) 0.1452(5) 0.4031(4) 0.0231(14) Uani 1 1 d . . . . .
H9 H 0.516672 0.164627 0.463497 0.028 Uiso 1 1 calc R . . . .
C10 C 0.8633(5) 0.2545(5) 0.3249(4) 0.0197(13) Uani 1 1 d . . . . .
C11 C 0.8433(5) 0.3640(5) 0.3420(4) 0.0283(15) Uani 1 1 d . . . . .
H11 H 0.782764 0.387667 0.393600 0.034 Uiso 1 1 calc R . . . .
C12 C 0.9100(6) 0.4392(6) 0.2850(4) 0.0354(17) Uani 1 1 d . . . . .
H12 H 0.895130 0.513839 0.297256 0.042 Uiso 1 1 calc R . . . .
C13 C 0.9975(6) 0.4053(6) 0.2109(5) 0.0372(18) Uani 1 1 d . . . . .
H13 H 1.044239 0.456699 0.172112 0.045 Uiso 1 1 calc R . . . .
C14 C 1.0185(6) 0.2972(6) 0.1920(4) 0.0360(17) Uani 1 1 d . . . . .
H14 H 1.078532 0.274450 0.139748 0.043 Uiso 1 1 calc R . . . .
C15 C 0.9525(5) 0.2224(5) 0.2488(4) 0.0308(16) Uani 1 1 d . . . . .
H15 H 0.968095 0.147859 0.235896 0.037 Uiso 1 1 calc R . . . .
C16 C 0.4633(5) 0.4130(4) 0.7914(4) 0.0178(13) Uani 1 1 d . . . . .
C17 C 0.3434(5) 0.3988(5) 0.8352(4) 0.0204(14) Uani 1 1 d . . . . .
C18 C 0.2658(5) 0.4887(5) 0.8500(4) 0.0285(15) Uani 1 1 d . . . . .
H18 H 0.183800 0.479905 0.880289 0.034 Uiso 1 1 calc R . . . .
C19 C 0.3050(5) 0.5909(5) 0.8216(4) 0.0257(15) Uani 1 1 d . . . . .
H19 H 0.249652 0.650235 0.828879 0.031 Uiso 1 1 calc R . . . .
C20 C 0.4250(5) 0.6050(5) 0.7829(4) 0.0243(14) Uani 1 1 d . . . . .
H20 H 0.452670 0.675253 0.766393 0.029 Uiso 1 1 calc R . . . .
C21 C 0.5062(5) 0.5178(5) 0.7678(4) 0.0212(14) Uani 1 1 d . . . . .
C22 C 0.2927(5) 0.2911(5) 0.8708(4) 0.0222(14) Uani 1 1 d . . . . .
H22 H 0.357435 0.234285 0.850782 0.027 Uiso 1 1 calc R . . . .
C23 C 0.1900(5) 0.2626(5) 0.8363(4) 0.0306(16) Uani 1 1 d . . . . .
H23A H 0.119739 0.308646 0.864949 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.171050 0.187017 0.849609 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.213538 0.274021 0.772411 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.2472(6) 0.2897(6) 0.9719(4) 0.0359(17) Uani 1 1 d . . . . .
H24A H 0.313071 0.302944 0.995141 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.214827 0.219258 0.992360 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.184608 0.345895 0.992875 0.054 Uiso 1 1 calc GR . . . .
C25 C 0.6378(5) 0.5348(5) 0.7226(4) 0.0272(15) Uani 1 1 d . . . . .
H25 H 0.683274 0.471691 0.737413 0.033 Uiso 1 1 calc R . . . .
C26 C 0.6821(6) 0.6364(5) 0.7538(5) 0.0357(17) Uani 1 1 d . . . . .
H26A H 0.768967 0.637541 0.729338 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.659214 0.636322 0.818369 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.646351 0.700186 0.733764 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.6657(6) 0.5378(6) 0.6230(5) 0.046(2) Uani 1 1 d . . . . .
H27A H 0.648633 0.468171 0.602408 0.069 Uiso 1 1 calc GR . . . .
H27B H 0.750068 0.552424 0.595545 0.069 Uiso 1 1 calc GR . . . .
H27C H 0.616524 0.594637 0.606790 0.069 Uiso 1 1 calc GR . . . .
C28 C 0.4528(5) 0.2654(5) 0.6535(4) 0.0177(13) Uani 1 1 d . . . . .
C29 C 0.3971(5) 0.1699(5) 0.6504(4) 0.0208(14) Uani 1 1 d . . . . .
H29 H 0.423275 0.105905 0.673144 0.025 Uiso 1 1 calc R . . . .
C30 C 0.3047(5) 0.1661(5) 0.6151(4) 0.0275(15) Uani 1 1 d . . . . .
H30 H 0.268238 0.099865 0.613018 0.033 Uiso 1 1 calc R . . . .
C31 C 0.2651(5) 0.2589(5) 0.5827(4) 0.0265(15) Uani 1 1 d . . . . .
H31 H 0.200803 0.257362 0.558867 0.032 Uiso 1 1 calc R . . . .
C32 C 0.3201(5) 0.3536(5) 0.5854(4) 0.0273(15) Uani 1 1 d . . . . .
H32 H 0.293559 0.417095 0.562275 0.033 Uiso 1 1 calc R . . . .
C33 C 0.4121(5) 0.3592(5) 0.6206(4) 0.0217(14) Uani 1 1 d . . . . .
H33 H 0.447714 0.425962 0.622599 0.026 Uiso 1 1 calc R . . . .
C34 C 0.6291(6) 0.1067(5) 0.8751(4) 0.0331(16) Uani 1 1 d . . . . .
H34 H 0.567159 0.059457 0.876987 0.040 Uiso 1 1 calc R . . . .
C35 C 0.6999(5) 0.1167(5) 0.9348(4) 0.0229(14) Uani 1 1 d . . . . .
C36 C 0.7321(5) 0.2199(5) 0.9545(4) 0.0237(14) Uani 1 1 d . . . . .
C37 C 0.8158(6) 0.2329(6) 0.9982(4) 0.0324(16) Uani 1 1 d . . . . .
H37 H 0.836116 0.303042 1.009965 0.039 Uiso 1 1 calc R . . . .
C38 C 0.8694(6) 0.1432(6) 1.0245(5) 0.0386(18) Uani 1 1 d . . . . .
H38 H 0.926619 0.151275 1.054501 0.046 Uiso 1 1 calc R . . . .
C39 C 0.8390(6) 0.0419(6) 1.0067(4) 0.0362(18) Uani 1 1 d . . . . .
H39 H 0.875306 -0.019925 1.024846 0.043 Uiso 1 1 calc R . . . .
C40 C 0.7565(6) 0.0295(6) 0.9630(4) 0.0335(16) Uani 1 1 d . . . . .
H40 H 0.737397 -0.041231 0.951634 0.040 Uiso 1 1 calc R . . . .
C41 C 0.5464(6) 0.3237(6) 0.9809(4) 0.0392(18) Uani 1 1 d . . . . .
H41A H 0.509176 0.253606 0.988909 0.059 Uiso 1 1 calc GR . . . .
H41B H 0.502747 0.373861 0.953110 0.059 Uiso 1 1 calc GR . . . .
H41C H 0.544299 0.351910 1.038474 0.059 Uiso 1 1 calc GR . . . .
C42 C 0.7256(6) 0.4159(5) 0.9262(4) 0.0367(17) Uani 1 1 d . . . . .
H42A H 0.704326 0.440620 0.987336 0.055 Uiso 1 1 calc GR . . . .
H42B H 0.695190 0.468556 0.891320 0.055 Uiso 1 1 calc GR . . . .
H42C H 0.812371 0.408208 0.901505 0.055 Uiso 1 1 calc GR . . . .
C43 C 0.8724(5) 0.3458(5) 0.7313(4) 0.0258(15) Uani 1 1 d . . . . .
H43 H 0.894145 0.404328 0.759967 0.031 Uiso 1 1 calc R . . . .
C44 C 0.9313(5) 0.2970(5) 0.6450(4) 0.0228(14) Uani 1 1 d . . . . .
C45 C 0.9425(5) 0.1847(5) 0.6362(4) 0.0203(14) Uani 1 1 d . . . . .
C46 C 0.9963(5) 0.1344(5) 0.5563(4) 0.0306(16) Uani 1 1 d . . . . .
H46 H 1.006270 0.058223 0.553548 0.037 Uiso 1 1 calc R . . . .
C47 C 1.0361(6) 0.1965(5) 0.4791(4) 0.0295(16) Uani 1 1 d . . . . .
H47 H 1.073027 0.162966 0.423703 0.035 Uiso 1 1 calc R . . . .
C48 C 1.0206(5) 0.3066(6) 0.4852(4) 0.0339(17) Uani 1 1 d . . . . .
H48 H 1.045271 0.349363 0.433309 0.041 Uiso 1 1 calc R . . . .
C49 C 0.9693(5) 0.3556(5) 0.5660(4) 0.0291(16) Uani 1 1 d . . . . .
H49 H 0.959470 0.431820 0.568189 0.035 Uiso 1 1 calc R . . . .
C50 C 0.9825(5) 0.1181(5) 0.7673(4) 0.0279(15) Uani 1 1 d . . . . .
H50A H 1.049029 0.069210 0.736605 0.042 Uiso 1 1 calc GR . . . .
H50B H 0.944648 0.090983 0.827073 0.042 Uiso 1 1 calc GR . . . .
H50C H 1.012172 0.189888 0.770643 0.042 Uiso 1 1 calc GR . . . .
C51 C 0.8632(6) 0.0134(5) 0.7067(5) 0.0306(16) Uani 1 1 d . . . . .
H51A H 0.810301 0.013794 0.670011 0.046 Uiso 1 1 calc GR . . . .
H51B H 0.822771 -0.018067 0.764419 0.046 Uiso 1 1 calc GR . . . .
H51C H 0.935925 -0.029492 0.677938 0.046 Uiso 1 1 calc GR . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 N1 2.184(5) . ?
Sc1 N2 2.222(4) . ?
Sc1 N3 2.432(5) . ?
Sc1 N4 2.470(4) . ?
Sc1 C1 2.630(5) . ?
Sc1 C34 2.265(7) . ?
Sc1 C43 2.311(6) . ?
P1 C3 1.850(6) . ?
P1 C4 1.837(6) . ?
P1 C10 1.835(6) . ?
N1 C1 1.358(7) . ?
N1 C2 1.466(7) . ?
N2 C1 1.350(7) . ?
N2 C16 1.437(7) . ?
N3 C36 1.468(7) . ?
N3 C41 1.492(8) . ?
N3 C42 1.477(8) . ?
N4 C45 1.467(7) . ?
N4 C50 1.481(7) . ?
N4 C51 1.471(7) . ?
C1 C28 1.484(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.515(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.403(8) . ?
C4 C9 1.386(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(8) . ?
C10 C15 1.391(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.366(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(8) . ?
C16 C21 1.420(8) . ?
C17 C18 1.391(8) . ?
C17 C22 1.519(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(8) . ?
C21 C25 1.521(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.535(8) . ?
C22 C24 1.534(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.532(8) . ?
C25 C27 1.519(9) . ?
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 1.389(8) . ?
C28 C33 1.400(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.457(8) . ?
C35 C36 1.419(8) . ?
C35 C40 1.393(8) . ?
C36 C37 1.390(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(9) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.465(8) . ?
C44 C45 1.403(8) . ?
C44 C49 1.403(8) . ?
C45 C46 1.381(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.406(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(9) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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 Sc1 N2 61.79(17) . . ?
N1 Sc1 N3 150.31(18) . . ?
N1 Sc1 N4 92.29(16) . . ?
N1 Sc1 C1 31.04(17) . . ?
N1 Sc1 C34 102.1(2) . . ?
N1 Sc1 C43 110.5(2) . . ?
N2 Sc1 N3 90.25(17) . . ?
N2 Sc1 N4 153.03(17) . . ?
N2 Sc1 C1 30.88(16) . . ?
N2 Sc1 C34 101.7(2) . . ?
N2 Sc1 C43 109.9(2) . . ?
N3 Sc1 N4 116.50(16) . . ?
N3 Sc1 C1 120.04(17) . . ?
N4 Sc1 C1 123.26(17) . . ?
C34 Sc1 N3 72.3(2) . . ?
C34 Sc1 N4 90.4(2) . . ?
C34 Sc1 C1 101.8(2) . . ?
C34 Sc1 C43 142.4(2) . . ?
C43 Sc1 N3 87.4(2) . . ?
C43 Sc1 N4 70.40(18) . . ?
C43 Sc1 C1 115.8(2) . . ?
C4 P1 C3 104.3(3) . . ?
C10 P1 C3 102.3(3) . . ?
C10 P1 C4 100.4(2) . . ?
C1 N1 Sc1 92.9(3) . . ?
C1 N1 C2 120.5(4) . . ?
C2 N1 Sc1 146.2(4) . . ?
C1 N2 Sc1 91.5(3) . . ?
C1 N2 C16 119.6(4) . . ?
C16 N2 Sc1 148.6(4) . . ?
C36 N3 Sc1 94.2(3) . . ?
C36 N3 C41 110.0(5) . . ?
C36 N3 C42 114.3(5) . . ?
C41 N3 Sc1 118.1(4) . . ?
C42 N3 Sc1 114.8(4) . . ?
C42 N3 C41 105.5(5) . . ?
C45 N4 Sc1 96.5(3) . . ?
C45 N4 C50 109.7(4) . . ?
C45 N4 C51 114.6(5) . . ?
C50 N4 Sc1 119.5(4) . . ?
C51 N4 Sc1 109.5(3) . . ?
C51 N4 C50 107.1(4) . . ?
N1 C1 Sc1 56.0(3) . . ?
N1 C1 C28 122.0(5) . . ?
N2 C1 Sc1 57.6(3) . . ?
N2 C1 N1 113.3(5) . . ?
N2 C1 C28 124.5(5) . . ?
C28 C1 Sc1 171.0(4) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
N1 C2 C3 112.5(5) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
P1 C3 H3A 109.1 . . ?
P1 C3 H3B 109.1 . . ?
C2 C3 P1 112.6(4) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 P1 118.3(4) . . ?
C9 C4 P1 124.9(5) . . ?
C9 C4 C5 116.6(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(6) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.1(6) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 H9 119.0 . . ?
C8 C9 C4 121.9(6) . . ?
C8 C9 H9 119.0 . . ?
C11 C10 P1 124.6(5) . . ?
C11 C10 C15 118.1(6) . . ?
C15 C10 P1 117.3(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(7) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(6) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.7(6) . . ?
C14 C15 H15 119.6 . . ?
C17 C16 N2 123.3(5) . . ?
C17 C16 C21 120.4(5) . . ?
C21 C16 N2 116.3(5) . . ?
C16 C17 C18 118.4(6) . . ?
C16 C17 C22 123.6(5) . . ?
C18 C17 C22 118.0(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.9(6) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C25 120.9(5) . . ?
C20 C21 C16 118.9(5) . . ?
C20 C21 C25 120.1(5) . . ?
C17 C22 H22 108.3 . . ?
C17 C22 C23 111.6(5) . . ?
C17 C22 C24 111.9(5) . . ?
C23 C22 H22 108.3 . . ?
C24 C22 H22 108.3 . . ?
C24 C22 C23 108.3(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.6 . . ?
C21 C25 C26 113.1(5) . . ?
C26 C25 H25 107.6 . . ?
C27 C25 C21 111.0(5) . . ?
C27 C25 H25 107.6 . . ?
C27 C25 C26 109.8(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C1 119.1(5) . . ?
C29 C28 C33 118.5(5) . . ?
C33 C28 C1 122.3(5) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(5) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(6) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.1(6) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.1(6) . . ?
C33 C32 H32 118.9 . . ?
C28 C33 H33 120.4 . . ?
C32 C33 C28 119.1(6) . . ?
C32 C33 H33 120.4 . . ?
Sc1 C34 H34 130.3 . . ?
C35 C34 Sc1 99.4(4) . . ?
C35 C34 H34 130.3 . . ?
C36 C35 C34 119.9(5) . . ?
C40 C35 C34 123.5(6) . . ?
C40 C35 C36 115.7(6) . . ?
C35 C36 N3 115.0(5) . . ?
C37 C36 N3 123.0(6) . . ?
C37 C36 C35 122.0(6) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(6) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(7) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(6) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 H40 118.7 . . ?
C39 C40 C35 122.5(6) . . ?
C39 C40 H40 118.7 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Sc1 C43 H43 130.6 . . ?
C44 C43 Sc1 98.7(4) . . ?
C44 C43 H43 130.6 . . ?
C45 C44 C43 120.1(6) . . ?
C49 C44 C43 124.0(6) . . ?
C49 C44 C45 115.6(6) . . ?
C44 C45 N4 115.0(5) . . ?
C46 C45 N4 122.4(5) . . ?
C46 C45 C44 122.6(6) . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.7(6) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.8(6) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(6) . . ?
C49 C48 H48 119.7 . . ?
C44 C49 H49 118.8 . . ?
C48 C49 C44 122.5(6) . . ?
C48 C49 H49 118.8 . . ?
N4 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
N4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
Sc1 N1 C1 N2 6.4(5) . . . . ?
Sc1 N1 C1 C28 -169.5(5) . . . . ?
Sc1 N1 C2 C3 -100.1(7) . . . . ?
Sc1 N2 C1 N1 -6.3(5) . . . . ?
Sc1 N2 C1 C28 169.5(5) . . . . ?
Sc1 N2 C16 C17 -114.5(7) . . . . ?
Sc1 N2 C16 C21 68.2(9) . . . . ?
Sc1 N3 C36 C35 -47.2(5) . . . . ?
Sc1 N3 C36 C37 131.5(5) . . . . ?
Sc1 N4 C45 C44 42.4(5) . . . . ?
Sc1 N4 C45 C46 -138.3(5) . . . . ?
Sc1 C34 C35 C36 37.8(6) . . . . ?
Sc1 C34 C35 C40 -130.7(6) . . . . ?
Sc1 C43 C44 C45 -44.5(5) . . . . ?
Sc1 C43 C44 C49 129.3(5) . . . . ?
P1 C4 C5 C6 175.7(5) . . . . ?
P1 C4 C9 C8 -174.2(5) . . . . ?
P1 C10 C11 C12 179.1(5) . . . . ?
P1 C10 C15 C14 -179.5(5) . . . . ?
N1 C1 C28 C29 55.5(8) . . . . ?
N1 C1 C28 C33 -126.3(6) . . . . ?
N1 C2 C3 P1 168.0(4) . . . . ?
N2 C1 C28 C29 -120.0(6) . . . . ?
N2 C1 C28 C33 58.2(8) . . . . ?
N2 C16 C17 C18 -172.9(5) . . . . ?
N2 C16 C17 C22 9.2(9) . . . . ?
N2 C16 C21 C20 172.3(5) . . . . ?
N2 C16 C21 C25 -4.8(8) . . . . ?
N3 C36 C37 C38 -179.2(6) . . . . ?
N4 C45 C46 C47 177.2(5) . . . . ?
C1 N1 C2 C3 70.1(6) . . . . ?
C1 N2 C16 C17 74.7(7) . . . . ?
C1 N2 C16 C21 -102.6(6) . . . . ?
C1 C28 C29 C30 179.0(5) . . . . ?
C1 C28 C33 C32 -179.1(5) . . . . ?
C2 N1 C1 Sc1 -174.5(6) . . . . ?
C2 N1 C1 N2 -168.1(5) . . . . ?
C2 N1 C1 C28 15.9(8) . . . . ?
C3 P1 C4 C5 166.6(4) . . . . ?
C3 P1 C4 C9 -19.8(6) . . . . ?
C3 P1 C10 C11 -18.9(5) . . . . ?
C3 P1 C10 C15 160.2(5) . . . . ?
C4 P1 C3 C2 93.4(4) . . . . ?
C4 P1 C10 C11 88.3(5) . . . . ?
C4 P1 C10 C15 -92.6(5) . . . . ?
C4 C5 C6 C7 -2.3(9) . . . . ?
C5 C4 C9 C8 -0.5(9) . . . . ?
C5 C6 C7 C8 2.0(9) . . . . ?
C6 C7 C8 C9 -1.0(9) . . . . ?
C7 C8 C9 C4 0.3(9) . . . . ?
C9 C4 C5 C6 1.6(8) . . . . ?
C10 P1 C3 C2 -162.3(4) . . . . ?
C10 P1 C4 C5 61.0(5) . . . . ?
C10 P1 C4 C9 -125.4(5) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C11 C10 C15 C14 -0.3(9) . . . . ?
C11 C12 C13 C14 0.9(10) . . . . ?
C12 C13 C14 C15 -1.2(10) . . . . ?
C13 C14 C15 C10 0.9(10) . . . . ?
C15 C10 C11 C12 0.0(9) . . . . ?
C16 N2 C1 Sc1 175.2(6) . . . . ?
C16 N2 C1 N1 168.9(5) . . . . ?
C16 N2 C1 C28 -15.2(8) . . . . ?
C16 C17 C18 C19 0.4(9) . . . . ?
C16 C17 C22 C23 -125.9(6) . . . . ?
C16 C17 C22 C24 112.6(6) . . . . ?
C16 C21 C25 C26 -142.2(6) . . . . ?
C16 C21 C25 C27 93.9(7) . . . . ?
C17 C16 C21 C20 -5.0(8) . . . . ?
C17 C16 C21 C25 177.9(6) . . . . ?
C17 C18 C19 C20 -4.3(9) . . . . ?
C18 C17 C22 C23 56.3(7) . . . . ?
C18 C17 C22 C24 -65.3(7) . . . . ?
C18 C19 C20 C21 3.4(9) . . . . ?
C19 C20 C21 C16 1.1(9) . . . . ?
C19 C20 C21 C25 178.3(6) . . . . ?
C20 C21 C25 C26 40.8(8) . . . . ?
C20 C21 C25 C27 -83.2(7) . . . . ?
C21 C16 C17 C18 4.2(8) . . . . ?
C21 C16 C17 C22 -173.6(5) . . . . ?
C22 C17 C18 C19 178.4(5) . . . . ?
C28 C29 C30 C31 -0.7(9) . . . . ?
C29 C28 C33 C32 -0.9(9) . . . . ?
C29 C30 C31 C32 0.8(9) . . . . ?
C30 C31 C32 C33 -1.0(10) . . . . ?
C31 C32 C33 C28 1.1(9) . . . . ?
C33 C28 C29 C30 0.7(9) . . . . ?
C34 C35 C36 N3 10.1(8) . . . . ?
C34 C35 C36 C37 -168.6(6) . . . . ?
C34 C35 C40 C39 168.6(6) . . . . ?
C35 C36 C37 C38 -0.6(10) . . . . ?
C36 C35 C40 C39 -0.4(9) . . . . ?
C36 C37 C38 C39 0.1(10) . . . . ?
C37 C38 C39 C40 0.2(10) . . . . ?
C38 C39 C40 C35 -0.1(10) . . . . ?
C40 C35 C36 N3 179.5(5) . . . . ?
C40 C35 C36 C37 0.8(9) . . . . ?
C41 N3 C36 C35 74.8(6) . . . . ?
C41 N3 C36 C37 -106.6(7) . . . . ?
C42 N3 C36 C35 -166.8(5) . . . . ?
C42 N3 C36 C37 11.9(8) . . . . ?
C43 C44 C45 N4 -1.4(7) . . . . ?
C43 C44 C45 C46 179.4(5) . . . . ?
C43 C44 C49 C48 -177.4(5) . . . . ?
C44 C45 C46 C47 -3.6(9) . . . . ?
C45 C44 C49 C48 -3.4(8) . . . . ?
C45 C46 C47 C48 0.1(9) . . . . ?
C46 C47 C48 C49 1.5(9) . . . . ?
C47 C48 C49 C44 0.2(9) . . . . ?
C49 C44 C45 N4 -175.6(5) . . . . ?
C49 C44 C45 C46 5.1(8) . . . . ?
C50 N4 C45 C44 -82.1(6) . . . . ?
C50 N4 C45 C46 97.2(6) . . . . ?
C51 N4 C45 C44 157.4(5) . . . . ?
C51 N4 C45 C46 -23.3(7) . . . . ?

_shelx_SHELXL_version_number     2019/2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sc_a
_audit_block_doi                 10.5517/ccdc.csd.cc2dsdcz
_database_code_depnum_ccdc_archive 'CCDC 2227981'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT04167G 2023
loop_
_audit_author_name
_audit_author_address
NNP-Sc
;shanghai university
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H62 N4 P Sc, 0.35[C6H14], 0.275[C6H14]'
_chemical_formula_sum            'C55.75 H70.75 N4 P Sc'
_chemical_formula_weight         872.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8911(6)
_cell_length_b                   15.1281(7)
_cell_length_c                   27.9116(14)
_cell_angle_alpha                93.267(3)
_cell_angle_beta                 90.002(4)
_cell_angle_gamma                101.270(3)
_cell_volume                     4915.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4075
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      66.44
_cell_measurement_theta_min      3.17
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1309 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.8088.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1877
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1409
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            72491
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.849
_diffrn_reflns_theta_max         66.849
_diffrn_reflns_theta_min         1.585
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11176
_reflns_number_total             17382
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         17382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C014(H014), C01D(H01D), C32(H32), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C00K(H00A,H00B), C00L(H00C,H00D), C39(H39A,H39B), C011(H01A,
 H01B), C38(H38A,H38B), C01H(H01E,H01F), C01K(H01G,H01H), C1(H1A,H1B), C10(H10A,
 H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C46(H46), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C42(H42),
 C010(H010), C012(H012), C015(H015), C48(H48), C45(H45), C44(H44), C21(H21),
 C01C(H01C), C22(H22), C25(H25), C01J(H01J), C01M(H01M), C01N(H01N), C01S(H01S),
  C01U(H01U), C15(H15), C43(H43), C020(H020), C24(H24), C6(H6), C4(H4), C3(H3),
 C5(H5), C029(H029), C23(H23), C14(H14), C02G(H02G), C02H(H02H), C02I(H02I),
 C02J(H02J), C02L(H02L), C49(H49), C02Q(H02R), C02R(H02S), C02S(H02T), C12(H12),
  C02V(H02X), C52(H52), C13(H13), C50(H50), C030(H030), C031(H031), C51(H51),
 C30(H30), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C01Q(H01I,H01K,H01L), C01R(H01O,H01P,H01Q), C17(H17A,H17B,H17C), C023(H02A,
 H02B,H02C), C026(H02D,H02E,H02F), C36(H36A,H36B,H36C), C18(H18A,H18B,H18C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C02N(H02K,H02M,H02N), C02P(H02O,H02P,
 H02Q), C02U(H02U,H02V,H02W), C02X(H02Y,H,HA), C8(H8A,H8B,H8C), C37(H37A,H37B,
 H37C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.74576(5) 0.84093(4) 0.35306(2) 0.03239(14) Uani 1 1 d . . . . .
Sc2 Sc 0.07634(5) 0.17745(4) 0.15958(2) 0.03687(15) Uani 1 1 d . . . . .
P1 P 0.15213(7) 0.38073(6) 0.38854(3) 0.03720(19) Uani 1 1 d . . . . .
P2 P 0.70113(7) 0.63523(6) 0.11801(3) 0.03928(19) Uani 1 1 d . . . . .
N5 N 0.81671(19) 0.76114(17) 0.29684(9) 0.0323(5) Uani 1 1 d . . . . .
N8 N 0.9307(2) 0.83603(17) 0.35644(9) 0.0316(5) Uani 1 1 d . . . . .
N4 N 0.1971(2) 0.26166(17) 0.20969(9) 0.0351(6) Uani 1 1 d . . . . .
N3 N 0.2646(2) 0.18404(18) 0.14837(9) 0.0371(6) Uani 1 1 d . . . . .
N7 N 0.5506(2) 0.80540(18) 0.31992(10) 0.0363(6) Uani 1 1 d . . . . .
N6 N 0.7609(2) 0.94982(19) 0.42546(10) 0.0425(6) Uani 1 1 d . . . . .
N1 N -0.0980(2) 0.21211(18) 0.19625(10) 0.0407(6) Uani 1 1 d . . . . .
C00C C 1.0238(2) 0.7541(2) 0.29225(11) 0.0346(7) Uani 1 1 d . . . . .
C00D C 0.9223(2) 0.7832(2) 0.31597(10) 0.0306(6) Uani 1 1 d . . . . .
C19 C 0.2885(3) 0.2384(2) 0.18800(11) 0.0348(7) Uani 1 1 d . . . . .
C00F C 1.0440(3) 0.8188(2) 0.42625(11) 0.0358(7) Uani 1 1 d . . . . .
C00G C 0.5375(2) 0.7071(2) 0.31902(12) 0.0374(7) Uani 1 1 d . . . . .
C40 C 0.2010(3) 0.4072(2) 0.32716(11) 0.0378(7) Uani 1 1 d . . . . .
H40A H 0.162058 0.453906 0.315196 0.045 Uiso 1 1 calc R U . . .
H40B H 0.284662 0.431187 0.327603 0.045 Uiso 1 1 calc R U . . .
C41 C 0.1910(3) 0.4900(2) 0.42220(11) 0.0359(7) Uani 1 1 d . . . . .
C00J C 1.0361(2) 0.8604(2) 0.38270(11) 0.0327(6) Uani 1 1 d . . . . .
C00K C 0.7546(3) 0.6999(2) 0.21260(11) 0.0374(7) Uani 1 1 d . . . . .
H00A H 0.813294 0.748491 0.200044 0.045 Uiso 1 1 calc R U . . .
H00B H 0.680545 0.720577 0.213522 0.045 Uiso 1 1 calc R U . . .
C00L C 0.7886(3) 0.6811(2) 0.26332(11) 0.0352(7) Uani 1 1 d . . . . .
H00C H 0.724698 0.637925 0.276809 0.042 Uiso 1 1 calc R U . . .
H00D H 0.855840 0.651591 0.261161 0.042 Uiso 1 1 calc R U . . .
C39 C 0.1736(3) 0.3221(2) 0.29403(11) 0.0364(7) Uani 1 1 d . . . . .
H39A H 0.090016 0.297821 0.294149 0.044 Uiso 1 1 calc R U . . .
H39B H 0.213011 0.275704 0.306092 0.044 Uiso 1 1 calc R U . . .
C00N C 0.5815(3) 0.6736(2) 0.36001(13) 0.0398(7) Uani 1 1 d . . . . .
C00O C 0.6808(3) 1.0040(2) 0.40885(12) 0.0397(7) Uani 1 1 d . . . . .
C00P C 0.6862(3) 1.0233(2) 0.35997(12) 0.0401(7) Uani 1 1 d . . . . .
C00Q C 1.1298(2) 0.9233(2) 0.36667(11) 0.0352(7) Uani 1 1 d . . . . .
N2 N 0.0271(3) 0.0660(2) 0.09123(11) 0.0550(8) Uani 1 1 d . . . . .
C46 C 0.1428(3) 0.4993(2) 0.46739(12) 0.0410(7) Uani 1 1 d . . . . .
H46 H 0.084550 0.452018 0.477640 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0635(3) 0.3103(2) 0.19705(12) 0.0399(7) Uani 1 1 d . . . . .
C00U C 1.0962(3) 0.7075(2) 0.31590(12) 0.0386(7) Uani 1 1 d . . . . .
H00U H 1.083299 0.693721 0.348472 0.046 Uiso 1 1 calc R U . . .
C00V C 1.1481(3) 0.8358(2) 0.45112(12) 0.0410(7) Uani 1 1 d . . . . .
H00V H 1.154685 0.807380 0.480199 0.049 Uiso 1 1 calc R U . . .
C00W C 1.2421(3) 0.8936(3) 0.43396(12) 0.0445(8) Uani 1 1 d . . . . .
H00W H 1.313665 0.902268 0.450415 0.053 Uiso 1 1 calc R U . . .
C00X C 0.4908(3) 0.6502(2) 0.28070(14) 0.0447(8) Uani 1 1 d . . . . .
H00X H 0.460791 0.674029 0.253799 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.6951(3) 0.5252(2) 0.08588(11) 0.0381(7) Uani 1 1 d . . . . .
C42 C 0.2760(3) 0.5603(2) 0.40844(12) 0.0432(8) Uani 1 1 d . . . . .
H42 H 0.310393 0.556032 0.377880 0.052 Uiso 1 1 calc R U . . .
C010 C 1.2324(3) 0.9385(2) 0.39320(12) 0.0401(7) Uani 1 1 d . . . . .
H010 H 1.296556 0.980663 0.382838 0.048 Uiso 1 1 calc R U . . .
C011 C 0.7435(3) 0.6146(2) 0.17931(11) 0.0396(7) Uani 1 1 d . . . . .
H01A H 0.685385 0.565892 0.192177 0.048 Uiso 1 1 calc R U . . .
H01B H 0.817723 0.594295 0.178299 0.048 Uiso 1 1 calc R U . . .
C012 C 1.0453(3) 0.7747(2) 0.24471(12) 0.0404(7) Uani 1 1 d . . . . .
H012 H 0.996442 0.806216 0.228552 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4063(3) 0.2687(2) 0.20910(12) 0.0373(7) Uani 1 1 d . . . . .
C014 C 1.1242(3) 0.9768(2) 0.32255(12) 0.0397(7) Uani 1 1 d . . . . .
H014 H 1.051113 0.950251 0.304910 0.048 Uiso 1 1 calc R U . . .
C015 C 1.1871(3) 0.6816(2) 0.29129(14) 0.0465(8) Uani 1 1 d . . . . .
H015 H 1.235701 0.649240 0.307055 0.056 Uiso 1 1 calc R U . . .
C48 C -0.0525(3) 0.4447(3) 0.36954(13) 0.0456(8) Uani 1 1 d . . . . .
H48 H -0.004529 0.501537 0.364808 0.055 Uiso 1 1 calc R U . . .
C45 C 0.1774(3) 0.5755(2) 0.49764(12) 0.0432(8) Uani 1 1 d . . . . .
H45 H 0.143123 0.580364 0.528158 0.052 Uiso 1 1 calc R U . . .
C44 C 0.2623(3) 0.6442(2) 0.48309(12) 0.0449(8) Uani 1 1 d . . . . .
H44 H 0.286821 0.696759 0.503633 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4225(3) 0.2513(2) 0.25677(12) 0.0409(7) Uani 1 1 d . . . . .
H21 H 0.360284 0.219127 0.274019 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2115(3) 0.3413(2) 0.24289(11) 0.0355(7) Uani 1 1 d . . . . .
H38A H 0.167294 0.384256 0.230391 0.043 Uiso 1 1 calc R U . . .
H38B H 0.293448 0.371127 0.243660 0.043 Uiso 1 1 calc R U . . .
C47 C -0.0031(3) 0.3724(2) 0.38089(11) 0.0404(7) Uani 1 1 d . . . . .
C01C C 0.6065(3) 1.0723(2) 0.34368(14) 0.0435(8) Uani 1 1 d . . . . .
H01C H 0.607763 1.087054 0.311028 0.052 Uiso 1 1 calc R U . . .
C01D C 0.9393(3) 0.7558(2) 0.44551(12) 0.0407(7) Uani 1 1 d . . . . .
H01D H 0.870067 0.778805 0.435529 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5275(3) 0.2800(3) 0.27935(14) 0.0478(8) Uani 1 1 d . . . . .
H22 H 0.537519 0.266878 0.311775 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4996(3) 0.3140(2) 0.18400(13) 0.0435(8) Uani 1 1 d . . . . .
H25 H 0.491281 0.323848 0.150986 0.052 Uiso 1 1 calc R U . . .
C01G C 0.5451(3) 0.6315(2) 0.12572(12) 0.0424(8) Uani 1 1 d . . . . .
C01H C 0.6372(3) 0.7370(2) 0.39945(13) 0.0430(8) Uani 1 1 d . . . . .
H01E H 0.684932 0.708536 0.420553 0.052 Uiso 1 1 calc R U . . .
H01F H 0.580856 0.763277 0.418895 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3935(3) 0.0446(2) 0.17958(14) 0.0462(8) Uani 1 1 d . . . . .
H32 H 0.332129 0.068649 0.197542 0.055 Uiso 1 1 calc R U . . .
C01J C 0.5794(3) 0.5803(2) 0.35889(14) 0.0471(8) Uani 1 1 d . . . . .
H01J H 0.611175 0.555766 0.385121 0.057 Uiso 1 1 calc R U . . .
C01K C 0.7635(3) 0.9842(2) 0.32728(12) 0.0412(7) Uani 1 1 d . . . . .
H01G H 0.843473 1.018105 0.330708 0.049 Uiso 1 1 calc R U . . .
H01H H 0.738299 0.983218 0.293407 0.049 Uiso 1 1 calc R U . . .
C26 C 0.3535(3) 0.1570(2) 0.11938(12) 0.0433(8) Uani 1 1 d . . . . .
C01M C 1.1373(3) 0.7497(3) 0.22068(13) 0.0466(8) Uani 1 1 d . . . . .
H01M H 1.152335 0.764817 0.188428 0.056 Uiso 1 1 calc R U . . .
C01N C 0.6014(3) 1.0334(2) 0.43921(14) 0.0470(8) Uani 1 1 d . . . . .
H01N H 0.600747 1.021099 0.472219 0.056 Uiso 1 1 calc R U . . .
C11 C -0.0082(3) 0.3448(2) 0.15512(13) 0.0436(8) Uani 1 1 d . . . . .
C2 C -0.0702(3) -0.0052(2) 0.16082(13) 0.0462(8) Uani 1 1 d . . . . .
C01Q C 1.2234(3) 0.9708(3) 0.28849(13) 0.0502(9) Uani 1 1 d . . . . .
H01I H 1.295230 1.003972 0.303253 0.075 Uiso 1 1 calc R U . . .
H01K H 1.209921 0.997194 0.258262 0.075 Uiso 1 1 calc R U . . .
H01L H 1.228592 0.907356 0.282123 0.075 Uiso 1 1 calc R U . . .
C01R C 0.4580(3) 0.8356(2) 0.34888(14) 0.0471(8) Uani 1 1 d . . . . .
H01O H 0.453296 0.808233 0.380003 0.071 Uiso 1 1 calc R U . . .
H01P H 0.384535 0.816745 0.331734 0.071 Uiso 1 1 calc R U . . .
H01Q H 0.475360 0.901472 0.353915 0.071 Uiso 1 1 calc R U . . .
C01S C 0.4874(3) 0.5572(2) 0.28141(15) 0.0508(9) Uani 1 1 d . . . . .
H01S H 0.454702 0.517756 0.255189 0.061 Uiso 1 1 calc R U . . .
C17 C -0.1171(3) 0.1757(2) 0.24436(13) 0.0457(8) Uani 1 1 d . . . . .
H17A H -0.134718 0.109622 0.241133 0.069 Uiso 1 1 calc R U . . .
H17B H -0.181440 0.197686 0.259631 0.069 Uiso 1 1 calc R U . . .
H17C H -0.047762 0.195855 0.264154 0.069 Uiso 1 1 calc R U . . .
C01U C 1.2074(3) 0.7022(3) 0.24431(14) 0.0500(9) Uani 1 1 d . . . . .
H01U H 1.269756 0.683851 0.227897 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4172(3) 0.0942(2) 0.13377(13) 0.0451(8) Uani 1 1 d . . . . .
C15 C -0.0775(3) 0.3670(2) 0.23651(14) 0.0451(8) Uani 1 1 d . . . . .
H15 H -0.113662 0.342385 0.264454 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2976(4) 0.2581(3) 0.05696(13) 0.0536(9) Uani 1 1 d . . . . .
H35 H 0.219222 0.237443 0.070048 0.064 Uiso 1 1 calc R U . . .
C1 C 0.0319(3) 0.0366(2) 0.18983(13) 0.0452(8) Uani 1 1 d . . . . .
H1A H 0.095013 0.003080 0.184901 0.054 Uiso 1 1 calc R U . . .
H1B H 0.013907 0.040454 0.224425 0.054 Uiso 1 1 calc R U . . .
C43 C 0.3115(3) 0.6366(2) 0.43864(13) 0.0479(8) Uani 1 1 d . . . . .
H43 H 0.369978 0.684013 0.428683 0.058 Uiso 1 1 calc R U . . .
C020 C 0.5235(3) 1.0804(3) 0.42161(15) 0.0537(10) Uani 1 1 d . . . . .
H020 H 0.468126 1.099250 0.442291 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6046(3) 0.3446(3) 0.20716(16) 0.0532(10) Uani 1 1 d . . . . .
H24 H 0.667163 0.377023 0.190156 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3716(3) 0.1947(3) 0.07422(13) 0.0490(9) Uani 1 1 d . . . . .
C023 C 0.5472(3) 0.8411(2) 0.27191(13) 0.0462(8) Uani 1 1 d . . . . .
H02A H 0.557228 0.906988 0.275108 0.069 Uiso 1 1 calc R U . . .
H02B H 0.473094 0.815628 0.256398 0.069 Uiso 1 1 calc R U . . .
H02C H 0.609003 0.824224 0.252343 0.069 Uiso 1 1 calc R U . . .
C6 C -0.1742(4) -0.0208(3) 0.08384(15) 0.0558(10) Uani 1 1 d . . . . .
H6 H -0.175435 -0.009754 0.050701 0.067 Uiso 1 1 calc R U . . .
C4 C -0.2692(3) -0.0865(3) 0.15311(17) 0.0571(10) Uani 1 1 d . . . . .
H4 H -0.335331 -0.119896 0.167517 0.068 Uiso 1 1 calc R U . . .
C026 C 0.9260(3) 0.6588(2) 0.42407(13) 0.0480(8) Uani 1 1 d . . . . .
H02D H 0.914384 0.657886 0.389271 0.072 Uiso 1 1 calc R U . . .
H02E H 0.859760 0.620715 0.438366 0.072 Uiso 1 1 calc R U . . .
H02F H 0.995437 0.635589 0.430848 0.072 Uiso 1 1 calc R U . . .
C3 C -0.1700(3) -0.0543(2) 0.18018(15) 0.0514(9) Uani 1 1 d . . . . .
H3 H -0.170020 -0.066190 0.213235 0.062 Uiso 1 1 calc R U . . .
C5 C -0.2706(3) -0.0693(3) 0.10485(16) 0.0583(10) Uani 1 1 d . . . . .
H5 H -0.338051 -0.090987 0.086105 0.070 Uiso 1 1 calc R U . . .
C029 C 0.5261(3) 1.0998(3) 0.37390(15) 0.0503(9) Uani 1 1 d . . . . .
H029 H 0.472560 1.132260 0.361748 0.060 Uiso 1 1 calc R U . . .
C23 C 0.6186(3) 0.3282(3) 0.25459(15) 0.0524(9) Uani 1 1 d . . . . .
H23 H 0.690317 0.349856 0.270363 0.063 Uiso 1 1 calc R U . . .
C14 C -0.0388(3) 0.4600(2) 0.23532(15) 0.0510(9) Uani 1 1 d . . . . .
H14 H -0.049565 0.498935 0.262139 0.061 Uiso 1 1 calc R U . . .
C7 C -0.0756(3) 0.0116(2) 0.11117(14) 0.0492(9) Uani 1 1 d . . . . .
C36 C 0.3384(4) 0.3549(3) 0.07649(15) 0.0587(10) Uani 1 1 d . . . . .
H36A H 0.334082 0.357540 0.111588 0.088 Uiso 1 1 calc R U . . .
H36B H 0.289625 0.393316 0.063597 0.088 Uiso 1 1 calc R U . . .
H36C H 0.417949 0.376198 0.066888 0.088 Uiso 1 1 calc R U . . .
C18 C -0.2069(3) 0.1814(3) 0.16827(15) 0.0504(9) Uani 1 1 d . . . . .
H18A H -0.199495 0.207928 0.136920 0.076 Uiso 1 1 calc R U . . .
H18B H -0.270152 0.200718 0.185808 0.076 Uiso 1 1 calc R U . . .
H18C H -0.222566 0.115421 0.163688 0.076 Uiso 1 1 calc R U . . .
C33 C 0.4994(3) 0.0567(3) 0.21210(15) 0.0519(9) Uani 1 1 d . . . . .
H33A H 0.557884 0.028515 0.196111 0.078 Uiso 1 1 calc R U . . .
H33B H 0.478226 0.028239 0.242336 0.078 Uiso 1 1 calc R U . . .
H33C H 0.529885 0.121295 0.218729 0.078 Uiso 1 1 calc R U . . .
C02G C 0.7524(3) 0.4599(3) 0.10082(13) 0.0518(9) Uani 1 1 d . . . . .
H02G H 0.792101 0.468593 0.130767 0.062 Uiso 1 1 calc R U . . .
C02H C 0.5321(3) 0.5234(3) 0.32045(16) 0.0556(10) Uani 1 1 d . . . . .
H02H H 0.530302 0.460374 0.320973 0.067 Uiso 1 1 calc R U . . .
C02I C 0.6405(3) 0.5101(3) 0.04116(13) 0.0488(8) Uani 1 1 d . . . . .
H02I H 0.602272 0.554618 0.029920 0.059 Uiso 1 1 calc R U . . .
C02J C 0.4997(3) 0.7034(3) 0.11010(14) 0.0506(9) Uani 1 1 d . . . . .
H02J H 0.549374 0.753718 0.097740 0.061 Uiso 1 1 calc R U . . .
C10 C 0.0149(3) 0.2829(3) 0.11559(13) 0.0501(9) Uani 1 1 d . . . . .
H10A H 0.075373 0.312520 0.094137 0.060 Uiso 1 1 calc R U . . .
H10B H -0.055110 0.256694 0.096566 0.060 Uiso 1 1 calc R U . . .
C02L C 0.6952(3) 0.3674(3) 0.02870(15) 0.0567(10) Uani 1 1 d . . . . .
H02L H 0.693752 0.312902 0.009791 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3511(4) -0.0564(3) 0.16780(16) 0.0578(10) Uani 1 1 d . . . . .
H34A H 0.282027 -0.065529 0.147531 0.087 Uiso 1 1 calc R U . . .
H34B H 0.333112 -0.087225 0.197614 0.087 Uiso 1 1 calc R U . . .
H34C H 0.410965 -0.081314 0.150696 0.087 Uiso 1 1 calc R U . . .
C02N C 0.7274(4) 0.9074(3) 0.47119(13) 0.0576(10) Uani 1 1 d . . . . .
H02K H 0.646858 0.876650 0.469167 0.086 Uiso 1 1 calc R U . . .
H02M H 0.737572 0.954009 0.497536 0.086 Uiso 1 1 calc R U . . .
H02N H 0.775706 0.863454 0.477114 0.086 Uiso 1 1 calc R U . . .
C49 C -0.1700(3) 0.4357(3) 0.36501(14) 0.0594(11) Uani 1 1 d . . . . .
H49 H -0.202358 0.485624 0.356996 0.071 Uiso 1 1 calc R U . . .
C02P C 0.9392(3) 0.7565(3) 0.50034(13) 0.0524(9) Uani 1 1 d . . . . .
H02O H 1.002159 0.729239 0.511364 0.079 Uiso 1 1 calc R U . . .
H02P H 0.866054 0.721848 0.511028 0.079 Uiso 1 1 calc R U . . .
H02Q H 0.949346 0.818895 0.513739 0.079 Uiso 1 1 calc R U . . .
C02Q C 0.3114(3) 0.6304(3) 0.13098(15) 0.0618(11) Uani 1 1 d . . . . .
H02R H 0.231410 0.629581 0.132514 0.074 Uiso 1 1 calc R U . . .
C02R C 0.6405(3) 0.4325(3) 0.01272(14) 0.0542(10) Uani 1 1 d . . . . .
H02S H 0.602849 0.424022 -0.017705 0.065 Uiso 1 1 calc R U . . .
C02S C 0.4710(3) 0.5603(3) 0.14430(14) 0.0524(9) Uani 1 1 d . . . . .
H02T H 0.500486 0.510844 0.155140 0.063 Uiso 1 1 calc R U . . .
C12 C 0.0313(3) 0.4386(3) 0.15573(15) 0.0513(9) Uani 1 1 d . . . . .
H12 H 0.070224 0.464044 0.128535 0.062 Uiso 1 1 calc R U . . .
C02U C 1.1225(3) 1.0758(2) 0.33611(16) 0.0560(10) Uani 1 1 d . . . . .
H02U H 1.055277 1.079663 0.355869 0.084 Uiso 1 1 calc R U . . .
H02V H 1.118588 1.108110 0.306894 0.084 Uiso 1 1 calc R U . . .
H02W H 1.192369 1.103069 0.354262 0.084 Uiso 1 1 calc R U . . .
C02V C 0.3834(4) 0.7023(3) 0.11239(16) 0.0643(11) Uani 1 1 d . . . . .
H02X H 0.353306 0.751100 0.101120 0.077 Uiso 1 1 calc R U . . .
C52 C -0.0751(3) 0.2895(3) 0.38736(13) 0.0524(9) Uani 1 1 d . . . . .
H52 H -0.043068 0.239144 0.394949 0.063 Uiso 1 1 calc R U . . .
C02X C 0.8766(3) 1.0079(3) 0.43354(15) 0.0552(10) Uani 1 1 d . . . . .
H02Y H 0.931987 0.970111 0.440658 0.083 Uiso 1 1 calc R U . . .
H H 0.873789 1.051510 0.460636 0.083 Uiso 1 1 calc R U . . .
HA H 0.900034 1.040252 0.404623 0.083 Uiso 1 1 calc R U . . .
C13 C 0.0151(3) 0.4950(3) 0.19495(16) 0.0556(10) Uani 1 1 d . . . . .
H13 H 0.041472 0.558349 0.193963 0.067 Uiso 1 1 calc R U . . .
C50 C -0.2397(3) 0.3537(4) 0.37221(15) 0.0690(13) Uani 1 1 d . . . . .
H50 H -0.320558 0.347614 0.369870 0.083 Uiso 1 1 calc R U . . .
C030 C 0.7518(4) 0.3815(3) 0.07204(15) 0.0621(11) Uani 1 1 d . . . . .
H030 H 0.791273 0.337224 0.082617 0.074 Uiso 1 1 calc R U . . .
C031 C 0.3549(3) 0.5591(3) 0.14752(16) 0.0623(11) Uani 1 1 d . . . . .
H031 H 0.305369 0.509885 0.160944 0.075 Uiso 1 1 calc R U . . .
C51 C -0.1934(4) 0.2801(4) 0.38280(15) 0.0695(14) Uani 1 1 d . . . . .
H51 H -0.242030 0.223315 0.386944 0.083 Uiso 1 1 calc R U . . .
C30 C 0.5046(4) 0.0749(3) 0.10419(17) 0.0641(11) Uani 1 1 d . . . . .
H30 H 0.550649 0.034448 0.114147 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4594(4) 0.1718(3) 0.04592(15) 0.0661(12) Uani 1 1 d . . . . .
H28 H 0.473792 0.197208 0.015656 0.079 Uiso 1 1 calc R U . . .
C8 C 0.1160(4) 0.0110(3) 0.08103(17) 0.0726(13) Uani 1 1 d . . . . .
H8A H 0.185377 0.049596 0.069363 0.109 Uiso 1 1 calc R U . . .
H8B H 0.087088 -0.037073 0.056519 0.109 Uiso 1 1 calc R U . . .
H8C H 0.134321 -0.015874 0.110478 0.109 Uiso 1 1 calc R U . . .
C37 C 0.2844(5) 0.2548(3) 0.00258(14) 0.0756(13) Uani 1 1 d . . . . .
H37A H 0.356371 0.284824 -0.011453 0.113 Uiso 1 1 calc R U . . .
H37B H 0.222622 0.285637 -0.005896 0.113 Uiso 1 1 calc R U . . .
H37C H 0.265740 0.191711 -0.009910 0.113 Uiso 1 1 calc R U . . .
C29 C 0.5254(4) 0.1136(3) 0.06062(18) 0.0756(14) Uani 1 1 d . . . . .
H29 H 0.585416 0.099724 0.040876 0.091 Uiso 1 1 calc R U . . .
C9 C 0.0044(5) 0.1077(3) 0.04643(14) 0.0786(14) Uani 1 1 d . . . . .
H9A H -0.065320 0.132715 0.049994 0.118 Uiso 1 1 calc R U . . .
H9B H -0.005771 0.061775 0.019715 0.118 Uiso 1 1 calc R U . . .
H9C H 0.069410 0.156063 0.039896 0.118 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
Sc1 N5 2.194(3) . ?
Sc1 N8 2.217(2) . ?
Sc1 N7 2.446(2) . ?
Sc1 N6 2.517(3) . ?
Sc1 C00D 2.618(3) . ?
Sc1 C01H 2.292(3) . ?
Sc1 C01K 2.294(3) . ?
Sc2 N4 2.173(3) . ?
Sc2 N3 2.244(3) . ?
Sc2 N1 2.447(3) . ?
Sc2 C19 2.617(3) . ?
Sc2 N2 2.464(3) . ?
Sc2 C1 2.302(4) . ?
Sc2 C10 2.295(4) . ?
P1 C40 1.849(3) . ?
P1 C41 1.831(3) . ?
P1 C47 1.837(3) . ?
P2 C00Y 1.834(3) . ?
P2 C011 1.844(3) . ?
P2 C01G 1.858(3) . ?
N5 C00D 1.337(4) . ?
N5 C00L 1.471(4) . ?
N8 C00D 1.338(4) . ?
N8 C00J 1.426(4) . ?
N4 C19 1.341(4) . ?
N4 C38 1.460(4) . ?
N3 C19 1.336(4) . ?
N3 C26 1.439(4) . ?
N7 C00G 1.463(4) . ?
N7 C01R 1.493(4) . ?
N7 C023 1.476(4) . ?
N6 C00O 1.464(4) . ?
N6 C02N 1.481(5) . ?
N6 C02X 1.489(5) . ?
N1 C16 1.461(4) . ?
N1 C17 1.481(5) . ?
N1 C18 1.492(4) . ?
C00C C00D 1.504(4) . ?
C00C C00U 1.402(5) . ?
C00C C012 1.393(5) . ?
C19 C20 1.496(4) . ?
C00F C00J 1.412(5) . ?
C00F C00V 1.392(4) . ?
C00F C01D 1.530(4) . ?
C00G C00N 1.418(5) . ?
C00G C00X 1.380(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.523(4) . ?
C41 C46 1.397(5) . ?
C41 C42 1.388(5) . ?
C00J C00Q 1.408(4) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00K C00L 1.529(5) . ?
C00K C011 1.530(4) . ?
C00L H00C 0.9900 . ?
C00L H00D 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.524(4) . ?
C00N C01H 1.484(5) . ?
C00N C01J 1.405(5) . ?
C00O C00P 1.410(5) . ?
C00O C01N 1.388(5) . ?
C00P C01C 1.403(5) . ?
C00P C01K 1.476(5) . ?
C00Q C010 1.401(4) . ?
C00Q C014 1.520(5) . ?
N2 C7 1.462(5) . ?
N2 C8 1.487(6) . ?
N2 C9 1.480(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.383(5) . ?
C16 C11 1.417(5) . ?
C16 C15 1.387(5) . ?
C00U H00U 0.9500 . ?
C00U C015 1.388(5) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.381(5) . ?
C00W H00W 0.9500 . ?
C00W C010 1.374(5) . ?
C00X H00X 0.9500 . ?
C00X C01S 1.401(5) . ?
C00Y C02G 1.387(5) . ?
C00Y C02I 1.393(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(5) . ?
C010 H010 0.9500 . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C012 H012 0.9500 . ?
C012 C01M 1.386(5) . ?
C20 C21 1.392(5) . ?
C20 C25 1.396(5) . ?
C014 H014 1.0000 . ?
C014 C01Q 1.528(5) . ?
C014 C02U 1.527(5) . ?
C015 H015 0.9500 . ?
C015 C01U 1.376(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.391(5) . ?
C48 C49 1.382(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.380(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C47 C52 1.393(5) . ?
C01C H01C 0.9500 . ?
C01C C029 1.383(5) . ?
C01D H01D 1.0000 . ?
C01D C026 1.532(5) . ?
C01D C02P 1.530(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(5) . ?
C01G C02J 1.395(5) . ?
C01G C02S 1.378(5) . ?
C01H H01E 0.9900 . ?
C01H H01F 0.9900 . ?
C32 H32 1.0000 . ?
C32 C31 1.518(5) . ?
C32 C33 1.527(5) . ?
C32 C34 1.530(5) . ?
C01J H01J 0.9500 . ?
C01J C02H 1.384(6) . ?
C01K H01G 0.9900 . ?
C01K H01H 0.9900 . ?
C26 C31 1.401(5) . ?
C26 C27 1.413(5) . ?
C01M H01M 0.9500 . ?
C01M C01U 1.390(5) . ?
C01N H01N 0.9500 . ?
C01N C020 1.379(5) . ?
C11 C10 1.467(5) . ?
C11 C12 1.404(5) . ?
C2 C1 1.473(5) . ?
C2 C3 1.398(5) . ?
C2 C7 1.427(5) . ?
C01Q H01I 0.9800 . ?
C01Q H01K 0.9800 . ?
C01Q H01L 0.9800 . ?
C01R H01O 0.9800 . ?
C01R H01P 0.9800 . ?
C01R H01Q 0.9800 . ?
C01S H01S 0.9500 . ?
C01S C02H 1.379(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C01U H01U 0.9500 . ?
C31 C30 1.391(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.395(5) . ?
C35 H35 1.0000 . ?
C35 C27 1.520(6) . ?
C35 C36 1.518(6) . ?
C35 C37 1.523(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C43 H43 0.9500 . ?
C020 H020 0.9500 . ?
C020 C029 1.379(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.377(6) . ?
C27 C28 1.395(5) . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.384(6) . ?
C6 C7 1.389(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.391(6) . ?
C4 C5 1.387(6) . ?
C026 H02D 0.9800 . ?
C026 H02E 0.9800 . ?
C026 H02F 0.9800 . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C029 H029 0.9500 . ?
C23 H23 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.377(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C02G H02G 0.9500 . ?
C02G C030 1.392(6) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02R 1.379(5) . ?
C02J H02J 0.9500 . ?
C02J C02V 1.381(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C02L H02L 0.9500 . ?
C02L C02R 1.376(6) . ?
C02L C030 1.370(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C02N H02K 0.9800 . ?
C02N H02M 0.9800 . ?
C02N H02N 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.376(7) . ?
C02P H02O 0.9800 . ?
C02P H02P 0.9800 . ?
C02P H02Q 0.9800 . ?
C02Q H02R 0.9500 . ?
C02Q C02V 1.373(7) . ?
C02Q C031 1.386(6) . ?
C02R H02S 0.9500 . ?
C02S H02T 0.9500 . ?
C02S C031 1.379(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(6) . ?
C02U H02U 0.9800 . ?
C02U H02V 0.9800 . ?
C02U H02W 0.9800 . ?
C02V H02X 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.391(6) . ?
C02X H02Y 0.9800 . ?
C02X H 0.9800 . ?
C02X HA 0.9800 . ?
C13 H13 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.381(7) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C51 H51 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.381(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C29 H29 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
N5 Sc1 N8 61.41(9) . . ?
N5 Sc1 N7 94.57(9) . . ?
N5 Sc1 N6 153.69(9) . . ?
N5 Sc1 C00D 30.68(9) . . ?
N5 Sc1 C01H 105.22(11) . . ?
N5 Sc1 C01K 107.02(11) . . ?
N8 Sc1 N7 155.98(9) . . ?
N8 Sc1 N6 92.47(9) . . ?
N8 Sc1 C00D 30.73(9) . . ?
N8 Sc1 C01H 112.32(11) . . ?
N8 Sc1 C01K 98.01(11) . . ?
N7 Sc1 N6 111.53(9) . . ?
N7 Sc1 C00D 125.25(9) . . ?
N6 Sc1 C00D 123.11(9) . . ?
C01H Sc1 N7 71.79(11) . . ?
C01H Sc1 N6 86.77(11) . . ?
C01H Sc1 C00D 112.35(11) . . ?
C01H Sc1 C01K 143.47(12) . . ?
C01K Sc1 N7 88.89(11) . . ?
C01K Sc1 N6 71.54(11) . . ?
C01K Sc1 C00D 104.14(11) . . ?
N4 Sc2 N3 61.42(9) . . ?
N4 Sc2 N1 96.75(9) . . ?
N4 Sc2 C19 30.75(10) . . ?
N4 Sc2 N2 152.85(11) . . ?
N4 Sc2 C1 106.90(11) . . ?
N4 Sc2 C10 102.00(12) . . ?
N3 Sc2 N1 158.13(10) . . ?
N3 Sc2 C19 30.69(10) . . ?
N3 Sc2 N2 91.58(11) . . ?
N3 Sc2 C1 98.46(12) . . ?
N3 Sc2 C10 109.75(12) . . ?
N1 Sc2 C19 127.50(10) . . ?
N1 Sc2 N2 110.29(10) . . ?
N2 Sc2 C19 122.14(11) . . ?
C1 Sc2 N1 88.65(11) . . ?
C1 Sc2 C19 103.73(11) . . ?
C1 Sc2 N2 72.32(12) . . ?
C10 Sc2 N1 71.74(12) . . ?
C10 Sc2 C19 109.53(12) . . ?
C10 Sc2 N2 89.22(13) . . ?
C10 Sc2 C1 146.74(14) . . ?
C41 P1 C40 103.03(15) . . ?
C41 P1 C47 100.77(14) . . ?
C47 P1 C40 100.28(15) . . ?
C00Y P2 C011 102.73(15) . . ?
C00Y P2 C01G 99.35(15) . . ?
C011 P2 C01G 100.87(15) . . ?
C00D N5 Sc1 92.47(18) . . ?
C00D N5 C00L 118.9(2) . . ?
C00L N5 Sc1 143.50(18) . . ?
C00D N8 Sc1 91.46(17) . . ?
C00D N8 C00J 121.2(2) . . ?
C00J N8 Sc1 147.3(2) . . ?
C19 N4 Sc2 93.26(19) . . ?
C19 N4 C38 120.1(3) . . ?
C38 N4 Sc2 143.0(2) . . ?
C19 N3 Sc2 90.30(18) . . ?
C19 N3 C26 121.8(3) . . ?
C26 N3 Sc2 147.9(2) . . ?
C00G N7 Sc1 96.66(17) . . ?
C00G N7 C01R 110.5(2) . . ?
C00G N7 C023 113.8(3) . . ?
C01R N7 Sc1 117.8(2) . . ?
C023 N7 Sc1 110.62(19) . . ?
C023 N7 C01R 107.5(3) . . ?
C00O N6 Sc1 97.30(18) . . ?
C00O N6 C02N 113.7(3) . . ?
C00O N6 C02X 109.8(3) . . ?
C02N N6 Sc1 114.7(2) . . ?
C02N N6 C02X 106.8(3) . . ?
C02X N6 Sc1 114.5(2) . . ?
C16 N1 Sc2 96.79(18) . . ?
C16 N1 C17 114.1(3) . . ?
C16 N1 C18 110.4(3) . . ?
C17 N1 Sc2 111.9(2) . . ?
C17 N1 C18 107.1(3) . . ?
C18 N1 Sc2 116.6(2) . . ?
C00U C00C C00D 122.9(3) . . ?
C012 C00C C00D 117.8(3) . . ?
C012 C00C C00U 119.3(3) . . ?
N5 C00D Sc1 56.84(15) . . ?
N5 C00D N8 114.6(3) . . ?
N5 C00D C00C 122.1(3) . . ?
N8 C00D Sc1 57.81(14) . . ?
N8 C00D C00C 123.2(2) . . ?
C00C C00D Sc1 176.5(2) . . ?
N4 C19 Sc2 55.99(15) . . ?
N4 C19 C20 120.9(3) . . ?
N3 C19 Sc2 59.00(16) . . ?
N3 C19 N4 114.9(3) . . ?
N3 C19 C20 124.1(3) . . ?
C20 C19 Sc2 174.0(2) . . ?
C00J C00F C01D 120.2(3) . . ?
C00V C00F C00J 119.0(3) . . ?
C00V C00F C01D 120.8(3) . . ?
C00N C00G N7 115.0(3) . . ?
C00X C00G N7 123.5(3) . . ?
C00X C00G C00N 121.4(3) . . ?
P1 C40 H40A 109.7 . . ?
P1 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C39 C40 P1 109.6(2) . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C46 C41 P1 118.0(2) . . ?
C42 C41 P1 124.0(2) . . ?
C42 C41 C46 117.5(3) . . ?
C00F C00J N8 117.4(3) . . ?
C00Q C00J N8 122.4(3) . . ?
C00Q C00J C00F 120.2(3) . . ?
H00A C00K H00B 108.1 . . ?
C00L C00K H00A 109.6 . . ?
C00L C00K H00B 109.6 . . ?
C00L C00K C011 110.5(3) . . ?
C011 C00K H00A 109.6 . . ?
C011 C00K H00B 109.6 . . ?
N5 C00L C00K 115.2(3) . . ?
N5 C00L H00C 108.5 . . ?
N5 C00L H00D 108.5 . . ?
C00K C00L H00C 108.5 . . ?
C00K C00L H00D 108.5 . . ?
H00C C00L H00D 107.5 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C40 C39 C38 111.2(3) . . ?
H39A C39 H39B 108.0 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C00G C00N C01H 120.1(3) . . ?
C01J C00N C00G 116.9(3) . . ?
C01J C00N C01H 122.7(3) . . ?
C00P C00O N6 116.6(3) . . ?
C01N C00O N6 122.0(3) . . ?
C01N C00O C00P 121.3(3) . . ?
C00O C00P C01K 120.5(3) . . ?
C01C C00P C00O 116.6(3) . . ?
C01C C00P C01K 122.6(3) . . ?
C00J C00Q C014 123.2(3) . . ?
C010 C00Q C00J 118.4(3) . . ?
C010 C00Q C014 118.5(3) . . ?
C7 N2 Sc2 98.1(2) . . ?
C7 N2 C8 111.1(3) . . ?
C7 N2 C9 113.3(3) . . ?
C8 N2 Sc2 113.5(2) . . ?
C9 N2 Sc2 112.8(3) . . ?
C9 N2 C8 107.9(4) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 C41 121.8(3) . . ?
C45 C46 H46 119.1 . . ?
C11 C16 N1 115.3(3) . . ?
C15 C16 N1 123.4(3) . . ?
C15 C16 C11 121.2(3) . . ?
C00C C00U H00U 120.3 . . ?
C015 C00U C00C 119.4(3) . . ?
C015 C00U H00U 120.3 . . ?
C00F C00V H00V 119.7 . . ?
C00W C00V C00F 120.7(3) . . ?
C00W C00V H00V 119.7 . . ?
C00V C00W H00W 119.8 . . ?
C010 C00W C00V 120.3(3) . . ?
C010 C00W H00W 119.8 . . ?
C00G C00X H00X 119.9 . . ?
C00G C00X C01S 120.1(4) . . ?
C01S C00X H00X 119.9 . . ?
C02G C00Y P2 123.9(3) . . ?
C02G C00Y C02I 117.6(3) . . ?
C02I C00Y P2 118.0(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42 119.5 . . ?
C00Q C010 H010 119.4 . . ?
C00W C010 C00Q 121.2(3) . . ?
C00W C010 H010 119.4 . . ?
P2 C011 H01A 109.4 . . ?
P2 C011 H01B 109.4 . . ?
C00K C011 P2 111.3(2) . . ?
C00K C011 H01A 109.4 . . ?
C00K C011 H01B 109.4 . . ?
H01A C011 H01B 108.0 . . ?
C00C C012 H012 119.6 . . ?
C01M C012 C00C 120.8(3) . . ?
C01M C012 H012 119.6 . . ?
C21 C20 C19 117.5(3) . . ?
C21 C20 C25 118.6(3) . . ?
C25 C20 C19 123.9(3) . . ?
C00Q C014 H014 107.8 . . ?
C00Q C014 C01Q 111.9(3) . . ?
C00Q C014 C02U 111.7(3) . . ?
C01Q C014 H014 107.8 . . ?
C02U C014 H014 107.8 . . ?
C02U C014 C01Q 109.6(3) . . ?
C00U C015 H015 119.6 . . ?
C01U C015 C00U 120.7(3) . . ?
C01U C015 H015 119.6 . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C49 C48 C47 121.3(4) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C45 C44 H44 120.1 . . ?
C45 C44 C43 119.9(3) . . ?
C43 C44 H44 120.1 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.5 . . ?
N4 C38 C39 114.7(3) . . ?
N4 C38 H38A 108.6 . . ?
N4 C38 H38B 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C48 C47 P1 123.4(3) . . ?
C48 C47 C52 118.4(3) . . ?
C52 C47 P1 118.3(3) . . ?
C00P C01C H01C 119.1 . . ?
C029 C01C C00P 121.8(4) . . ?
C029 C01C H01C 119.1 . . ?
C00F C01D H01D 107.1 . . ?
C00F C01D C026 112.6(3) . . ?
C00F C01D C02P 112.6(3) . . ?
C026 C01D H01D 107.1 . . ?
C02P C01D H01D 107.1 . . ?
C02P C01D C026 110.0(3) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C02J C01G P2 118.1(3) . . ?
C02S C01G P2 123.7(3) . . ?
C02S C01G C02J 118.1(3) . . ?
Sc1 C01H H01E 112.2 . . ?
Sc1 C01H H01F 112.2 . . ?
C00N C01H Sc1 97.8(2) . . ?
C00N C01H H01E 112.2 . . ?
C00N C01H H01F 112.2 . . ?
H01E C01H H01F 109.8 . . ?
C31 C32 H32 108.5 . . ?
C31 C32 C33 112.5(3) . . ?
C31 C32 C34 110.4(3) . . ?
C33 C32 H32 108.5 . . ?
C33 C32 C34 108.4(3) . . ?
C34 C32 H32 108.5 . . ?
C00N C01J H01J 119.2 . . ?
C02H C01J C00N 121.5(4) . . ?
C02H C01J H01J 119.2 . . ?
Sc1 C01K H01G 111.4 . . ?
Sc1 C01K H01H 111.4 . . ?
C00P C01K Sc1 102.0(2) . . ?
C00P C01K H01G 111.4 . . ?
C00P C01K H01H 111.4 . . ?
H01G C01K H01H 109.2 . . ?
C31 C26 N3 122.7(3) . . ?
C31 C26 C27 120.7(3) . . ?
C27 C26 N3 116.6(3) . . ?
C012 C01M H01M 120.4 . . ?
C012 C01M C01U 119.3(3) . . ?
C01U C01M H01M 120.4 . . ?
C00O C01N H01N 119.9 . . ?
C020 C01N C00O 120.2(4) . . ?
C020 C01N H01N 119.9 . . ?
C16 C11 C10 120.2(3) . . ?
C12 C11 C16 116.7(3) . . ?
C12 C11 C10 122.8(3) . . ?
C3 C2 C1 123.5(3) . . ?
C3 C2 C7 116.1(3) . . ?
C7 C2 C1 120.1(3) . . ?
C014 C01Q H01I 109.5 . . ?
C014 C01Q H01K 109.5 . . ?
C014 C01Q H01L 109.5 . . ?
H01I C01Q H01K 109.5 . . ?
H01I C01Q H01L 109.5 . . ?
H01K C01Q H01L 109.5 . . ?
N7 C01R H01O 109.5 . . ?
N7 C01R H01P 109.5 . . ?
N7 C01R H01Q 109.5 . . ?
H01O C01R H01P 109.5 . . ?
H01O C01R H01Q 109.5 . . ?
H01P C01R H01Q 109.5 . . ?
C00X C01S H01S 120.3 . . ?
C02H C01S C00X 119.5(4) . . ?
C02H C01S H01S 120.3 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C015 C01U C01M 120.5(3) . . ?
C015 C01U H01U 119.8 . . ?
C01M C01U H01U 119.8 . . ?
C26 C31 C32 123.0(3) . . ?
C30 C31 C32 118.5(3) . . ?
C30 C31 C26 118.5(4) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C27 C35 H35 106.7 . . ?
C27 C35 C37 113.5(3) . . ?
C36 C35 H35 106.7 . . ?
C36 C35 C27 112.6(3) . . ?
C36 C35 C37 110.2(3) . . ?
C37 C35 H35 106.7 . . ?
Sc2 C1 H1A 111.5 . . ?
Sc2 C1 H1B 111.5 . . ?
C2 C1 Sc2 101.3(2) . . ?
C2 C1 H1A 111.5 . . ?
C2 C1 H1B 111.5 . . ?
H1A C1 H1B 109.3 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C01N C020 H020 120.1 . . ?
C01N C020 C029 119.8(3) . . ?
C029 C020 H020 120.1 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C26 C27 C35 121.1(3) . . ?
C28 C27 C26 117.9(4) . . ?
C28 C27 C35 121.1(3) . . ?
N7 C023 H02A 109.5 . . ?
N7 C023 H02B 109.5 . . ?
N7 C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C01D C026 H02D 109.5 . . ?
C01D C026 H02E 109.5 . . ?
C01D C026 H02F 109.5 . . ?
H02D C026 H02E 109.5 . . ?
H02D C026 H02F 109.5 . . ?
H02E C026 H02F 109.5 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(4) . . ?
C4 C3 H3 118.6 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C01C C029 H029 119.9 . . ?
C020 C029 C01C 120.2(4) . . ?
C020 C029 H029 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C15 C14 H14 120.3 . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H14 120.3 . . ?
C2 C7 N2 116.3(3) . . ?
C6 C7 N2 122.3(4) . . ?
C6 C7 C2 121.4(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C00Y C02G H02G 119.9 . . ?
C00Y C02G C030 120.2(4) . . ?
C030 C02G H02G 119.9 . . ?
C01J C02H H02H 119.7 . . ?
C01S C02H C01J 120.6(4) . . ?
C01S C02H H02H 119.7 . . ?
C00Y C02I H02I 119.0 . . ?
C02R C02I C00Y 121.9(4) . . ?
C02R C02I H02I 119.0 . . ?
C01G C02J H02J 119.6 . . ?
C02V C02J C01G 120.9(4) . . ?
C02V C02J H02J 119.6 . . ?
Sc2 C10 H10A 112.0 . . ?
Sc2 C10 H10B 112.0 . . ?
C11 C10 Sc2 98.9(2) . . ?
C11 C10 H10A 112.0 . . ?
C11 C10 H10B 112.0 . . ?
H10A C10 H10B 109.7 . . ?
C02R C02L H02L 120.2 . . ?
C030 C02L H02L 120.2 . . ?
C030 C02L C02R 119.6(4) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C02N H02K 109.5 . . ?
N6 C02N H02M 109.5 . . ?
N6 C02N H02N 109.5 . . ?
H02K C02N H02M 109.5 . . ?
H02K C02N H02N 109.5 . . ?
H02M C02N H02N 109.5 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.4(4) . . ?
C50 C49 H49 120.3 . . ?
C01D C02P H02O 109.5 . . ?
C01D C02P H02P 109.5 . . ?
C01D C02P H02Q 109.5 . . ?
H02O C02P H02P 109.5 . . ?
H02O C02P H02Q 109.5 . . ?
H02P C02P H02Q 109.5 . . ?
C02V C02Q H02R 119.9 . . ?
C02V C02Q C031 120.3(4) . . ?
C031 C02Q H02R 119.9 . . ?
C02I C02R H02S 120.2 . . ?
C02L C02R C02I 119.6(4) . . ?
C02L C02R H02S 120.2 . . ?
C01G C02S H02T 119.2 . . ?
C01G C02S C031 121.6(4) . . ?
C031 C02S H02T 119.2 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C014 C02U H02U 109.5 . . ?
C014 C02U H02V 109.5 . . ?
C014 C02U H02W 109.5 . . ?
H02U C02U H02V 109.5 . . ?
H02U C02U H02W 109.5 . . ?
H02V C02U H02W 109.5 . . ?
C02J C02V H02X 120.1 . . ?
C02Q C02V C02J 119.8(4) . . ?
C02Q C02V H02X 120.1 . . ?
C47 C52 H52 119.8 . . ?
C51 C52 C47 120.5(4) . . ?
C51 C52 H52 119.8 . . ?
N6 C02X H02Y 109.5 . . ?
N6 C02X H 109.5 . . ?
N6 C02X HA 109.5 . . ?
H02Y C02X H 109.5 . . ?
H02Y C02X HA 109.5 . . ?
H C02X HA 109.5 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.7(4) . . ?
C51 C50 H50 119.6 . . ?
C02G C030 H030 119.5 . . ?
C02L C030 C02G 121.0(4) . . ?
C02L C030 H030 119.5 . . ?
C02Q C031 H031 120.3 . . ?
C02S C031 C02Q 119.3(4) . . ?
C02S C031 H031 120.3 . . ?
C52 C51 H51 120.2 . . ?
C50 C51 C52 119.6(4) . . ?
C50 C51 H51 120.2 . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.1(4) . . ?
C29 C30 H30 119.4 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.7(4) . . ?
C29 C28 H28 119.1 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.0 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Sc1 N5 C00D N8 1.3(3) . . . . ?
Sc1 N5 C00D C00C -176.0(3) . . . . ?
Sc1 N5 C00L C00K 95.6(4) . . . . ?
Sc1 N8 C00D N5 -1.3(3) . . . . ?
Sc1 N8 C00D C00C 176.0(3) . . . . ?
Sc1 N8 C00J C00F 68.1(5) . . . . ?
Sc1 N8 C00J C00Q -111.9(4) . . . . ?
Sc1 N7 C00G C00N 41.5(3) . . . . ?
Sc1 N7 C00G C00X -135.7(3) . . . . ?
Sc1 N6 C00O C00P -40.2(3) . . . . ?
Sc1 N6 C00O C01N 138.4(3) . . . . ?
Sc2 N4 C19 N3 3.3(3) . . . . ?
Sc2 N4 C19 C20 -173.9(3) . . . . ?
Sc2 N4 C38 C39 89.6(4) . . . . ?
Sc2 N3 C19 N4 -3.2(3) . . . . ?
Sc2 N3 C19 C20 173.9(3) . . . . ?
Sc2 N3 C26 C31 -107.4(5) . . . . ?
Sc2 N3 C26 C27 70.5(5) . . . . ?
Sc2 N1 C16 C11 42.0(3) . . . . ?
Sc2 N1 C16 C15 -134.8(3) . . . . ?
Sc2 N2 C7 C2 -40.5(3) . . . . ?
Sc2 N2 C7 C6 138.4(3) . . . . ?
P1 C40 C39 C38 179.4(2) . . . . ?
P1 C41 C46 C45 172.2(3) . . . . ?
P1 C41 C42 C43 -171.5(3) . . . . ?
P1 C47 C52 C51 178.9(3) . . . . ?
P2 C00Y C02G C030 -174.1(3) . . . . ?
P2 C00Y C02I C02R 174.4(3) . . . . ?
P2 C01G C02J C02V 176.4(3) . . . . ?
P2 C01G C02S C031 -177.3(3) . . . . ?
N8 C00J C00Q C010 -175.8(3) . . . . ?
N8 C00J C00Q C014 5.5(5) . . . . ?
N4 C19 C20 C21 52.7(4) . . . . ?
N4 C19 C20 C25 -126.5(3) . . . . ?
N3 C19 C20 C21 -124.1(3) . . . . ?
N3 C19 C20 C25 56.6(5) . . . . ?
N3 C26 C31 C32 4.0(5) . . . . ?
N3 C26 C31 C30 -177.5(4) . . . . ?
N3 C26 C27 C35 -2.0(5) . . . . ?
N3 C26 C27 C28 178.2(4) . . . . ?
N7 C00G C00N C01H -0.7(4) . . . . ?
N7 C00G C00N C01J -174.8(3) . . . . ?
N7 C00G C00X C01S 176.1(3) . . . . ?
N6 C00O C00P C01C 177.7(3) . . . . ?
N6 C00O C00P C01K 4.4(4) . . . . ?
N6 C00O C01N C020 -176.7(3) . . . . ?
N1 C16 C11 C10 -2.5(4) . . . . ?
N1 C16 C11 C12 -176.8(3) . . . . ?
N1 C16 C15 C14 177.7(3) . . . . ?
C00C C00U C015 C01U 0.9(5) . . . . ?
C00C C012 C01M C01U 1.1(5) . . . . ?
C00D N5 C00L C00K -118.5(3) . . . . ?
C00D N8 C00J C00F -106.7(3) . . . . ?
C00D N8 C00J C00Q 73.3(4) . . . . ?
C00D C00C C00U C015 178.9(3) . . . . ?
C00D C00C C012 C01M -179.9(3) . . . . ?
C19 N4 C38 C39 -118.8(3) . . . . ?
C19 N3 C26 C31 73.3(4) . . . . ?
C19 N3 C26 C27 -108.8(4) . . . . ?
C19 C20 C21 C22 -177.6(3) . . . . ?
C19 C20 C25 C24 176.1(3) . . . . ?
C00F C00J C00Q C010 4.2(4) . . . . ?
C00F C00J C00Q C014 -174.5(3) . . . . ?
C00F C00V C00W C010 3.2(5) . . . . ?
C00G C00N C01H Sc1 -44.1(3) . . . . ?
C00G C00N C01J C02H -2.7(4) . . . . ?
C00G C00X C01S C02H -0.5(5) . . . . ?
C40 P1 C41 C46 165.4(3) . . . . ?
C40 P1 C41 C42 -23.1(3) . . . . ?
C40 P1 C47 C48 -64.0(3) . . . . ?
C40 P1 C47 C52 116.8(3) . . . . ?
C40 C39 C38 N4 175.1(3) . . . . ?
C41 P1 C40 C39 -179.6(2) . . . . ?
C41 P1 C47 C48 41.6(3) . . . . ?
C41 P1 C47 C52 -137.6(3) . . . . ?
C41 C46 C45 C44 -0.3(5) . . . . ?
C41 C42 C43 C44 -0.2(6) . . . . ?
C00J N8 C00D Sc1 177.2(3) . . . . ?
C00J N8 C00D N5 175.9(3) . . . . ?
C00J N8 C00D C00C -6.9(4) . . . . ?
C00J C00F C00V C00W 1.0(5) . . . . ?
C00J C00F C01D C026 85.1(4) . . . . ?
C00J C00F C01D C02P -149.8(3) . . . . ?
C00J C00Q C010 C00W -0.1(5) . . . . ?
C00J C00Q C014 C01Q -129.5(3) . . . . ?
C00J C00Q C014 C02U 107.1(3) . . . . ?
C00L N5 C00D Sc1 -160.5(3) . . . . ?
C00L N5 C00D N8 -159.2(3) . . . . ?
C00L N5 C00D C00C 23.5(4) . . . . ?
C00L C00K C011 P2 179.5(2) . . . . ?
C00N C00G C00X C01S -0.9(5) . . . . ?
C00N C01J C02H C01S 1.4(5) . . . . ?
C00O C00P C01C C029 -0.5(5) . . . . ?
C00O C00P C01K Sc1 39.2(3) . . . . ?
C00O C01N C020 C029 -1.4(5) . . . . ?
C00P C00O C01N C020 1.8(5) . . . . ?
C00P C01C C029 C020 0.9(5) . . . . ?
C46 C41 C42 C43 0.1(5) . . . . ?
C46 C45 C44 C43 0.2(5) . . . . ?
C16 C11 C10 Sc2 -42.2(3) . . . . ?
C16 C11 C12 C13 -1.3(5) . . . . ?
C16 C15 C14 C13 -1.0(5) . . . . ?
C00U C00C C00D N5 -126.0(3) . . . . ?
C00U C00C C00D N8 57.0(4) . . . . ?
C00U C00C C012 C01M 0.0(5) . . . . ?
C00U C015 C01U C01M 0.2(5) . . . . ?
C00V C00F C00J N8 175.4(3) . . . . ?
C00V C00F C00J C00Q -4.7(5) . . . . ?
C00V C00F C01D C026 -94.8(4) . . . . ?
C00V C00F C01D C02P 30.3(4) . . . . ?
C00V C00W C010 C00Q -3.6(5) . . . . ?
C00X C00G C00N C01H 176.5(3) . . . . ?
C00X C00G C00N C01J 2.5(4) . . . . ?
C00X C01S C02H C01J 0.3(5) . . . . ?
C00Y P2 C011 C00K 179.5(2) . . . . ?
C00Y P2 C01G C02J -126.7(3) . . . . ?
C00Y P2 C01G C02S 50.8(3) . . . . ?
C00Y C02G C030 C02L 0.0(7) . . . . ?
C00Y C02I C02R C02L 0.3(6) . . . . ?
C42 C41 C46 C45 0.1(5) . . . . ?
C010 C00Q C014 C01Q 51.8(4) . . . . ?
C010 C00Q C014 C02U -71.6(4) . . . . ?
C011 P2 C00Y C02G -21.9(3) . . . . ?
C011 P2 C00Y C02I 165.6(3) . . . . ?
C011 P2 C01G C02J 128.3(3) . . . . ?
C011 P2 C01G C02S -54.3(3) . . . . ?
C011 C00K C00L N5 172.2(2) . . . . ?
C012 C00C C00D N5 53.9(4) . . . . ?
C012 C00C C00D N8 -123.1(3) . . . . ?
C012 C00C C00U C015 -1.0(5) . . . . ?
C012 C01M C01U C015 -1.2(5) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C20 C25 C24 C23 2.0(6) . . . . ?
C014 C00Q C010 C00W 178.7(3) . . . . ?
C48 C47 C52 C51 -0.4(5) . . . . ?
C48 C49 C50 C51 -1.5(6) . . . . ?
C45 C44 C43 C42 0.1(6) . . . . ?
C21 C20 C25 C24 -3.1(5) . . . . ?
C21 C22 C23 C24 -2.1(6) . . . . ?
C38 N4 C19 Sc2 -163.3(3) . . . . ?
C38 N4 C19 N3 -160.0(3) . . . . ?
C38 N4 C19 C20 22.9(4) . . . . ?
C47 P1 C40 C39 -75.8(2) . . . . ?
C47 P1 C41 C46 62.0(3) . . . . ?
C47 P1 C41 C42 -126.4(3) . . . . ?
C47 C48 C49 C50 0.5(6) . . . . ?
C47 C52 C51 C50 -0.6(6) . . . . ?
C01C C00P C01K Sc1 -133.7(3) . . . . ?
C01D C00F C00J N8 -4.5(4) . . . . ?
C01D C00F C00J C00Q 175.4(3) . . . . ?
C01D C00F C00V C00W -179.1(3) . . . . ?
C25 C20 C21 C22 1.7(5) . . . . ?
C25 C24 C23 C22 0.6(6) . . . . ?
C01G P2 C00Y C02G -125.4(3) . . . . ?
C01G P2 C00Y C02I 62.1(3) . . . . ?
C01G P2 C011 C00K -78.2(3) . . . . ?
C01G C02J C02V C02Q 1.1(6) . . . . ?
C01G C02S C031 C02Q 1.1(6) . . . . ?
C01H C00N C01J C02H -176.6(3) . . . . ?
C32 C31 C30 C29 175.9(4) . . . . ?
C01J C00N C01H Sc1 129.6(3) . . . . ?
C01K C00P C01C C029 172.7(3) . . . . ?
C26 N3 C19 Sc2 179.6(3) . . . . ?
C26 N3 C19 N4 176.4(3) . . . . ?
C26 N3 C19 C20 -6.5(5) . . . . ?
C26 C31 C30 C29 -2.7(7) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C01N C00O C00P C01C -0.9(4) . . . . ?
C01N C00O C00P C01K -174.2(3) . . . . ?
C01N C020 C029 C01C 0.1(5) . . . . ?
C11 C16 C15 C14 1.1(5) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C01R N7 C00G C00N -81.4(3) . . . . ?
C01R N7 C00G C00X 101.3(4) . . . . ?
C17 N1 C16 C11 159.7(3) . . . . ?
C17 N1 C16 C15 -17.2(4) . . . . ?
C31 C26 C27 C35 176.0(3) . . . . ?
C31 C26 C27 C28 -3.9(6) . . . . ?
C31 C30 C29 C28 -0.1(8) . . . . ?
C15 C16 C11 C10 174.4(3) . . . . ?
C15 C16 C11 C12 0.1(5) . . . . ?
C15 C14 C13 C12 -0.1(5) . . . . ?
C35 C27 C28 C29 -178.8(4) . . . . ?
C1 C2 C3 C4 174.1(4) . . . . ?
C1 C2 C7 N2 4.2(5) . . . . ?
C1 C2 C7 C6 -174.7(4) . . . . ?
C27 C26 C31 C32 -173.8(3) . . . . ?
C27 C26 C31 C30 4.7(6) . . . . ?
C27 C28 C29 C30 1.0(8) . . . . ?
C023 N7 C00G C00N 157.6(3) . . . . ?
C023 N7 C00G C00X -19.6(4) . . . . ?
C3 C2 C1 Sc2 -134.6(3) . . . . ?
C3 C2 C7 N2 177.6(3) . . . . ?
C3 C2 C7 C6 -1.3(5) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C5 C6 C7 N2 -177.7(3) . . . . ?
C5 C6 C7 C2 1.1(6) . . . . ?
C5 C4 C3 C2 -0.3(6) . . . . ?
C7 C2 C1 Sc2 38.4(4) . . . . ?
C7 C2 C3 C4 0.8(5) . . . . ?
C7 C6 C5 C4 -0.5(6) . . . . ?
C36 C35 C27 C26 83.2(4) . . . . ?
C36 C35 C27 C28 -96.9(4) . . . . ?
C18 N1 C16 C11 -79.7(3) . . . . ?
C18 N1 C16 C15 103.4(4) . . . . ?
C33 C32 C31 C26 -124.9(4) . . . . ?
C33 C32 C31 C30 56.6(5) . . . . ?
C02G C00Y C02I C02R 1.4(5) . . . . ?
C02I C00Y C02G C030 -1.5(6) . . . . ?
C02J C01G C02S C031 0.1(6) . . . . ?
C10 C11 C12 C13 -175.5(3) . . . . ?
C34 C32 C31 C26 113.8(4) . . . . ?
C34 C32 C31 C30 -64.7(5) . . . . ?
C02N N6 C00O C00P -161.2(3) . . . . ?
C02N N6 C00O C01N 17.3(4) . . . . ?
C49 C48 C47 P1 -178.8(3) . . . . ?
C49 C48 C47 C52 0.4(5) . . . . ?
C49 C50 C51 C52 1.5(6) . . . . ?
C02R C02L C030 C02G 1.7(7) . . . . ?
C02S C01G C02J C02V -1.2(5) . . . . ?
C12 C11 C10 Sc2 131.8(3) . . . . ?
C02V C02Q C031 C02S -1.2(6) . . . . ?
C02X N6 C00O C00P 79.2(3) . . . . ?
C02X N6 C00O C01N -102.3(4) . . . . ?
C030 C02L C02R C02I -1.8(6) . . . . ?
C031 C02Q C02V C02J 0.1(6) . . . . ?
C8 N2 C7 C2 78.7(4) . . . . ?
C8 N2 C7 C6 -102.4(4) . . . . ?
C37 C35 C27 C26 -150.7(4) . . . . ?
C37 C35 C27 C28 29.2(6) . . . . ?
C9 N2 C7 C2 -159.7(3) . . . . ?
C9 N2 C7 C6 19.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 416.0 69.7 '1.4 hexane'
2 0.500 0.500 0.500 286.7 56.2 '1.1 hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230322b
_audit_block_doi                 10.5517/ccdc.csd.cc2fy8m9
_database_code_depnum_ccdc_archive 'CCDC 2262461'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT04167G 2023
loop_
_audit_author_name
_audit_author_address
'Fen You'
;Shanghai university
China
;
_audit_update_record             
;
2023-05-12 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H84 B N3 O2 P Sc'
_chemical_formula_iupac          ?
_chemical_formula_weight         1134.18
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.8049(4)
_cell_length_b                   37.9296(13)
_cell_length_c                   13.9080(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.3810(10)
_cell_angle_gamma                90
_cell_volume                     6524.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      22.06
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424

_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              'Incoatec Ius 3.0'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Helios MX Multilayer Optic'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE DUO PHOTON III'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            172024
_diffrn_reflns_av_R_equivalents  0.2226
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             22220
_reflns_number_gt                15215
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1367
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         22220
_refine_ls_number_parameters     1478
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.862
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(4)

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1260)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc Sc1 0.08324(9) 0.54160(3) 0.77850(9) 0.0248(3) Uani d . . . 1 . .
Sc Sc2 0.56430(9) 0.30146(3) 0.72229(9) 0.0233(3) Uani d . . . 1 . .
P P1 -0.05623(13) 0.47116(5) 0.35321(14) 0.0332(5) Uani d . . . 1 . .
P P2 0.42250(13) 0.36960(4) 0.29877(13) 0.0269(4) Uani d . . . 1 . .
O O1 0.1362(3) 0.56055(12) 0.9433(3) 0.0350(11) Uani d . . . 1 . .
O O2 0.1642(3) 0.58922(11) 0.7516(3) 0.0354(11) Uani d . . . 1 . .
O O3 0.6085(3) 0.28829(12) 0.8898(3) 0.0344(11) Uani d . . . 1 . .
O O4 0.6463(3) 0.25213(11) 0.7077(3) 0.0307(11) Uani d . . . 1 . .
N N1 -0.0870(4) 0.57257(14) 0.6832(4) 0.0341(14) Uani d . . . 1 . .
N N2 0.2193(4) 0.50573(13) 0.8191(4) 0.0249(12) Uani d . . . 1 . .
N N3 0.1053(4) 0.51825(13) 0.6490(4) 0.0262(12) Uani d . . . 1 . .
N N4 0.4012(4) 0.26611(13) 0.6484(4) 0.0274(13) Uani d . . . 1 . .
N N5 0.6947(4) 0.33979(13) 0.7680(4) 0.0239(12) Uani d . . . 1 . .
N N6 0.5957(4) 0.32375(13) 0.5975(4) 0.0230(12) Uani d . . . 1 . .
C C1 -0.0458(5) 0.50426(19) 0.7687(6) 0.0379(18) Uani d . . . 1 . .
H H1A -0.086496 0.494573 0.695446 0.046000 Uiso calc U . R 1 . .
H H1B -0.016019 0.484652 0.820658 0.046000 Uiso calc U . R 1 . .
C C2 -0.1123(5) 0.5280(2) 0.7974(5) 0.0386(18) Uani d . . . 1 . .
C C3 -0.1458(6) 0.5185(3) 0.8752(6) 0.058(2) Uani d . . . 1 . .
H H3 -0.128887 0.495778 0.907340 0.070000 Uiso calc U . R 1 . .
C C4 -0.2034(6) 0.5421(3) 0.9051(7) 0.078(3) Uani d . . . 1 . .
H H4 -0.223128 0.535899 0.960190 0.094000 Uiso calc U . R 1 . .
C C5 -0.2331(6) 0.5750(3) 0.8561(7) 0.068(3) Uani d . . . 1 . .
H H5 -0.276577 0.590317 0.874603 0.082000 Uiso calc U . R 1 . .
C C6 -0.1996(5) 0.5852(2) 0.7808(6) 0.050(2) Uani d . . . 1 . .
H H6 -0.219331 0.607577 0.746964 0.060000 Uiso calc U . R 1 . .
C C7 -0.1354(5) 0.5619(2) 0.7551(5) 0.0355(17) Uani d . . . 1 . .
C C8 -0.0733(6) 0.61125(18) 0.6794(7) 0.050(2) Uani d . . . 1 . .
H H8A -0.144442 0.622586 0.646223 0.075000 Uiso calc U . R 1 . .
H H8B -0.034198 0.616446 0.636970 0.075000 Uiso calc U . R 1 . .
H H8C -0.032062 0.620282 0.752485 0.075000 Uiso calc U . R 1 . .
C C9 -0.1548(5) 0.5599(2) 0.5718(5) 0.0414(18) Uani d . . . 1 . .
H H9A -0.224135 0.572403 0.541591 0.062000 Uiso calc U . R 1 . .
H H9B -0.167527 0.534537 0.573083 0.062000 Uiso calc U . R 1 . .
H H9C -0.117262 0.564465 0.527569 0.062000 Uiso calc U . R 1 . .
C C10 0.1920(5) 0.50030(16) 0.7165(5) 0.0245(15) Uani d . . . 1 . .
C C11 0.2506(5) 0.47602(15) 0.6748(5) 0.0253(14) Uani d . . . 1 . .
C C12 0.3114(5) 0.48994(19) 0.6255(5) 0.0402(18) Uani d . . . 1 . .
H H12 0.319475 0.514756 0.623194 0.048000 Uiso calc U . R 1 . .
C C13 0.3596(6) 0.4681(2) 0.5806(6) 0.049(2) Uani d . . . 1 . .
H H13 0.402635 0.477754 0.549506 0.059000 Uiso calc U . R 1 . .
C C14 0.3451(6) 0.4322(2) 0.5810(6) 0.055(2) Uani d . . . 1 . .
H H14 0.377582 0.417016 0.549339 0.066000 Uiso calc U . R 1 . .
C C15 0.2834(6) 0.4182(2) 0.6272(6) 0.051(2) Uani d . . . 1 . .
H H15 0.272381 0.393456 0.625861 0.061000 Uiso calc U . R 1 . .
C C16 0.2376(5) 0.44002(17) 0.6755(5) 0.0346(16) Uani d . . . 1 . .
H H16 0.197165 0.430177 0.709183 0.042000 Uiso calc U . R 1 . .
C C17 0.3123(5) 0.48852(17) 0.9029(5) 0.0311(16) Uani d . . . 1 . .
C C18 0.4138(5) 0.50430(18) 0.9405(5) 0.0368(17) Uani d . . . 1 . .
C C19 0.5006(6) 0.4887(2) 1.0270(6) 0.051(2) Uani d . . . 1 . .
H H19 0.570457 0.498948 1.052879 0.062000 Uiso calc U . R 1 . .
C C20 0.4865(7) 0.4588(2) 1.0752(6) 0.053(2) Uani d . . . 1 . .
H H20 0.546301 0.448574 1.134085 0.064000 Uiso calc U . R 1 . .
C C21 0.3860(7) 0.4437(2) 1.0383(6) 0.050(2) Uani d . . . 1 . .
H H21 0.376795 0.423192 1.072349 0.060000 Uiso calc U . R 1 . .
C C22 0.2964(6) 0.45831(18) 0.9506(5) 0.0384(18) Uani d . . . 1 . .
C C23 0.4362(6) 0.5368(2) 0.8926(6) 0.053(2) Uani d . . . 1 . .
H H23 0.366261 0.544760 0.832947 0.063000 Uiso calc U . R 1 . .
C C24 0.5160(6) 0.5298(3) 0.8445(7) 0.076(3) Uani d . . . 1 . .
H H24A 0.535107 0.552182 0.822028 0.114000 Uiso calc U . R 1 . .
H H24B 0.482016 0.514179 0.782177 0.114000 Uiso calc U . R 1 . .
H H24C 0.581527 0.518602 0.898624 0.114000 Uiso calc U . R 1 . .
C C25 0.4806(7) 0.5672(2) 0.9724(8) 0.089(3) Uani d . . . 1 . .
H H25A 0.495331 0.587436 0.937155 0.133000 Uiso calc U . R 1 . .
H H25B 0.547636 0.559767 1.033592 0.133000 Uiso calc U . R 1 . .
H H25C 0.427229 0.573875 0.997701 0.133000 Uiso calc U . R 1 . .
C C26 0.1868(6) 0.44174(17) 0.9174(6) 0.0398(18) Uani d . . . 1 . .
H H26 0.137979 0.451031 0.844465 0.048000 Uiso calc U . R 1 . .
C C27 0.1855(8) 0.4012(2) 0.9093(8) 0.081(3) Uani d . . . 1 . .
H H27A 0.111643 0.392613 0.886393 0.122000 Uiso calc U . R 1 . .
H H27B 0.233025 0.391213 0.979620 0.122000 Uiso calc U . R 1 . .
H H27C 0.211153 0.394103 0.856838 0.122000 Uiso calc U . R 1 . .
C C28 0.1381(6) 0.4529(2) 0.9938(6) 0.060(2) Uani d . . . 1 . .
H H28A 0.071621 0.439581 0.976391 0.090000 Uiso calc U . R 1 . .
H H28B 0.121613 0.478198 0.985283 0.090000 Uiso calc U . R 1 . .
H H28C 0.190336 0.448100 1.068206 0.090000 Uiso calc U . R 1 . .
C C29 0.0581(5) 0.51248(18) 0.5321(5) 0.0307(16) Uani d . . . 1 . .
H H29A 0.117219 0.508389 0.511476 0.037000 Uiso calc U . R 1 . .
H H29B 0.018990 0.534030 0.494807 0.037000 Uiso calc U . R 1 . .
C C30 -0.0201(5) 0.48105(18) 0.4946(5) 0.0301(16) Uani d . . . 1 . .
H H30A -0.086161 0.486710 0.502549 0.036000 Uiso calc U . R 1 . .
H H30B 0.014491 0.460181 0.539553 0.036000 Uiso calc U . R 1 . .
C C31 -0.1333(5) 0.51087(18) 0.2898(5) 0.0324(16) Uani d . . . 1 . .
C C32 -0.2196(6) 0.5236(2) 0.3055(6) 0.047(2) Uani d . . . 1 . .
H H32 -0.244102 0.510293 0.348305 0.056000 Uiso calc U . R 1 . .
C C33 -0.2710(6) 0.5550(2) 0.2612(6) 0.052(2) Uani d . . . 1 . .
H H33 -0.329635 0.563077 0.273485 0.062000 Uiso calc U . R 1 . .
C C34 -0.2359(6) 0.5743(2) 0.1989(6) 0.052(2) Uani d . . . 1 . .
H H34 -0.270817 0.595763 0.167266 0.063000 Uiso calc U . R 1 . .
C C35 -0.1494(7) 0.5623(2) 0.1824(6) 0.061(2) Uani d . . . 1 . .
H H35 -0.124748 0.575807 0.140097 0.073000 Uiso calc U . R 1 . .
C C36 -0.1003(6) 0.5316(2) 0.2263(6) 0.049(2) Uani d . . . 1 . .
H H36 -0.041513 0.523845 0.213807 0.059000 Uiso calc U . R 1 . .
C C37 -0.1626(5) 0.43844(17) 0.3205(5) 0.0298(15) Uani d . . . 1 . .
C C38 -0.2271(6) 0.43270(19) 0.3735(6) 0.0432(19) Uani d . . . 1 . .
H H38 -0.216135 0.446889 0.433789 0.052000 Uiso calc U . R 1 . .
C C39 -0.3051(6) 0.4073(2) 0.3408(6) 0.048(2) Uani d . . . 1 . .
H H39 -0.348978 0.404653 0.377031 0.057000 Uiso calc U . R 1 . .
C C40 -0.3212(6) 0.38550(19) 0.2568(6) 0.0453(19) Uani d . . . 1 . .
H H40 -0.374295 0.367431 0.235860 0.054000 Uiso calc U . R 1 . .
C C41 -0.2593(7) 0.3902(2) 0.2034(6) 0.057(2) Uani d . . . 1 . .
H H41 -0.270414 0.375583 0.143910 0.069000 Uiso calc U . R 1 . .
C C42 -0.1816(6) 0.4159(2) 0.2354(6) 0.049(2) Uani d . . . 1 . .
H H42 -0.138891 0.418408 0.197847 0.059000 Uiso calc U . R 1 . .
C C43 0.2336(7) 0.5505(2) 1.0375(6) 0.063(2) Uani d . . . 1 . .
H H43A 0.291475 0.568040 1.052073 0.076000 Uiso calc U . R 1 . .
H H43B 0.259427 0.527190 1.026272 0.076000 Uiso calc U . R 1 . .
C C44 0.2058(8) 0.5489(2) 1.1275(6) 0.066(3) Uani d . . . 1 . .
H H44A 0.265471 0.558327 1.193633 0.079000 Uiso calc U . R 1 . .
H H44B 0.191269 0.524237 1.140970 0.079000 Uiso calc U . R 1 . .
C C45 0.1075(7) 0.5708(4) 1.0948(7) 0.101(4) Uani d . . . 1 . .
H H45A 0.046489 0.556419 1.092307 0.121000 Uiso calc U . R 1 . .
H H45B 0.120653 0.590426 1.145954 0.121000 Uiso calc U . R 1 . .
C C46 0.0834(6) 0.5844(3) 0.9870(6) 0.062(2) Uani d . . . 1 . .
H H46A 0.004348 0.584780 0.940812 0.074000 Uiso calc U . R 1 . .
H H46B 0.111807 0.608639 0.992015 0.074000 Uiso calc U . R 1 . .
C C47 0.2222(7) 0.6173(2) 0.8284(6) 0.052(2) Uani d . . . 1 . .
H H47A 0.265884 0.607216 0.900566 0.063000 Uiso calc U . R 1 . .
H H47B 0.170386 0.634420 0.833100 0.063000 Uiso calc U . R 1 . .
C C48 0.2935(8) 0.6350(3) 0.7885(7) 0.0799(18) Uani d . . . 1 . .
H H48A 0.288352 0.660955 0.791207 0.096000 Uiso calc U . R 1 . .
H H48B 0.369887 0.627751 0.830421 0.096000 Uiso calc U . R 1 . .
C C50 0.1758(8) 0.5958(3) 0.6535(7) 0.0799(18) Uani d . . . 1 . .
H H50A 0.201818 0.574378 0.631453 0.096000 Uiso calc U . R 1 . .
H H50B 0.105865 0.603012 0.594129 0.096000 Uiso calc U . R 1 . .
C C51 0.0012(5) 0.71746(16) 0.5223(5) 0.0283(15) Uani d . . . 1 . .
C C52 -0.0582(5) 0.68724(19) 0.5164(6) 0.0423(18) Uani d . . . 1 . .
H H52 -0.066446 0.680480 0.578182 0.051000 Uiso calc U . R 1 . .
C C53 -0.1059(6) 0.66657(19) 0.4258(6) 0.050(2) Uani d . . . 1 . .
H H53 -0.145535 0.646274 0.427173 0.060000 Uiso calc U . R 1 . .
C C54 -0.0975(6) 0.6745(2) 0.3337(7) 0.052(2) Uani d . . . 1 . .
H H54 -0.130371 0.660224 0.271363 0.063000 Uiso calc U . R 1 . .
C C55 -0.0392(6) 0.7042(2) 0.3355(6) 0.044(2) Uani d . . . 1 . .
H H55 -0.030192 0.710257 0.273597 0.053000 Uiso calc U . R 1 . .
C C56 0.0064(5) 0.72533(19) 0.4253(6) 0.0369(17) Uani d . . . 1 . .
H H56 0.042971 0.746147 0.421925 0.044000 Uiso calc U . R 1 . .
C C57 0.0064(5) 0.78109(17) 0.6143(5) 0.0287(15) Uani d . . . 1 . .
C C58 -0.0668(5) 0.79518(17) 0.5183(5) 0.0349(17) Uani d . . . 1 . .
H H58 -0.088950 0.781325 0.455173 0.042000 Uiso calc U . R 1 . .
C C59 -0.1100(5) 0.82902(19) 0.5096(6) 0.0409(19) Uani d . . . 1 . .
H H59 -0.160272 0.837653 0.441525 0.049000 Uiso calc U . R 1 . .
C C60 -0.0800(6) 0.84988(18) 0.5993(6) 0.0392(18) Uani d . . . 1 . .
H H60 -0.107998 0.873081 0.593445 0.047000 Uiso calc U . R 1 . .
C C61 -0.0092(6) 0.83669(19) 0.6967(6) 0.047(2) Uani d . . . 1 . .
H H61 0.011873 0.850740 0.759357 0.056000 Uiso calc U . R 1 . .
C C62 0.0322(6) 0.80268(19) 0.7048(6) 0.0410(17) Uani d . . . 1 . .
H H62 0.079411 0.793787 0.773711 0.049000 Uiso calc U . R 1 . .
C C63 0.1895(5) 0.74800(19) 0.6403(5) 0.0334(16) Uani d . . . 1 . .
C C64 0.2481(5) 0.7795(2) 0.6699(5) 0.0386(18) Uani d . . . 1 . .
H H64 0.213049 0.800191 0.677344 0.046000 Uiso calc U . R 1 . .
C C65 0.3567(5) 0.7818(2) 0.6890(5) 0.0378(17) Uani d . . . 1 . .
H H65 0.394521 0.803497 0.710262 0.045000 Uiso calc U . R 1 . .
C C66 0.4076(6) 0.7524(2) 0.6769(5) 0.046(2) Uani d . . . 1 . .
H H66 0.481405 0.753710 0.690914 0.055000 Uiso calc U . R 1 . .
C C67 0.3538(6) 0.7215(2) 0.6450(6) 0.049(2) Uani d . . . 1 . .
H H67 0.388945 0.701454 0.634244 0.058000 Uiso calc U . R 1 . .
C C68 0.2462(5) 0.7191(2) 0.6280(6) 0.0438(19) Uani d . . . 1 . .
H H68 0.210287 0.697082 0.607334 0.053000 Uiso calc U . R 1 . .
C C69 0.0692(5) 0.72352(17) 0.7341(5) 0.0339(16) Uani d . . . 1 . .
C C70 0.1661(6) 0.71480(18) 0.8252(5) 0.0407(18) Uani d . . . 1 . .
H H70 0.232969 0.719909 0.824174 0.049000 Uiso calc U . R 1 . .
C C71 0.1678(8) 0.6992(2) 0.9156(6) 0.061(3) Uani d . . . 1 . .
H H71 0.235227 0.694538 0.975544 0.073000 Uiso calc U . R 1 . .
C C72 0.0744(9) 0.6903(2) 0.9204(7) 0.060(2) Uani d . . . 1 . .
H H72 0.076078 0.678461 0.981340 0.072000 Uiso calc U . R 1 . .
C C73 -0.0245(8) 0.6990(2) 0.8330(7) 0.057(2) Uani d . . . 1 . .
H H73 -0.090789 0.693591 0.834908 0.068000 Uiso calc U . R 1 . .
C C74 -0.0245(6) 0.71548(18) 0.7444(6) 0.0416(18) Uani d . . . 1 . .
H H74 -0.092260 0.721695 0.687062 0.050000 Uiso calc U . R 1 . .
C C75 0.4303(5) 0.33711(17) 0.7030(5) 0.0317(16) Uani d . . . 1 . .
H H75A 0.457843 0.358053 0.749862 0.038000 Uiso calc U . R 1 . .
H H75B 0.390491 0.345040 0.627625 0.038000 Uiso calc U . R 1 . .
C C76 0.3593(5) 0.31562(16) 0.7350(5) 0.0266(15) Uani d . . . 1 . .
C C77 0.3121(5) 0.3288(2) 0.7985(5) 0.0384(17) Uani d . . . 1 . .
H H77 0.324644 0.352644 0.821413 0.046000 Uiso calc U . R 1 . .
C C78 0.2486(5) 0.3083(2) 0.8283(6) 0.0445(19) Uani d . . . 1 . .
H H78 0.216831 0.318134 0.870476 0.053000 Uiso calc U . R 1 . .
C C79 0.2306(5) 0.2734(2) 0.7972(6) 0.0439(19) Uani d . . . 1 . .
H H79 0.186260 0.259089 0.817527 0.053000 Uiso calc U . R 1 . .
C C80 0.2778(5) 0.25932(19) 0.7361(5) 0.0357(17) Uani d . . . 1 . .
H H80 0.265148 0.235366 0.714044 0.043000 Uiso calc U . R 1 . .
C C81 0.3423(5) 0.27973(17) 0.7072(5) 0.0267(15) Uani d . . . 1 . .
C C82 0.4122(5) 0.22722(18) 0.6545(6) 0.0415(18) Uani d . . . 1 . .
H H82A 0.340265 0.216415 0.620102 0.062000 Uiso calc U . R 1 . .
H H82B 0.448741 0.219933 0.729943 0.062000 Uiso calc U . R 1 . .
H H82C 0.454742 0.219597 0.617651 0.062000 Uiso calc U . R 1 . .
C C83 0.3415(5) 0.2744(2) 0.5322(5) 0.0404(18) Uani d . . . 1 . .
H H83A 0.272057 0.262016 0.501617 0.061000 Uiso calc U . R 1 . .
H H83B 0.384342 0.266878 0.495506 0.061000 Uiso calc U . R 1 . .
H H83C 0.328845 0.299903 0.522925 0.061000 Uiso calc U . R 1 . .
C C84 0.6841(5) 0.34074(15) 0.6668(5) 0.0223(14) Uani d . . . 1 . .
C C85 0.7679(5) 0.35561(16) 0.6382(5) 0.0261(15) Uani d . . . 1 . .
C C86 0.8084(5) 0.33373(18) 0.5831(5) 0.0328(16) Uani d . . . 1 . .
H H86 0.778778 0.310877 0.560889 0.039000 Uiso calc U . R 1 . .
C C87 0.8913(5) 0.3453(2) 0.5612(5) 0.0412(18) Uani d . . . 1 . .
H H87 0.918010 0.330317 0.523788 0.049000 Uiso calc U . R 1 . .
C C88 0.9352(6) 0.3778(2) 0.5922(6) 0.056(2) Uani d . . . 1 . .
H H88 0.992310 0.385423 0.576713 0.067000 Uiso calc U . R 1 . .
C C89 0.8967(7) 0.3997(2) 0.6463(6) 0.057(2) Uani d . . . 1 . .
H H89 0.927330 0.422463 0.668236 0.069000 Uiso calc U . R 1 . .
C C90 0.8127(6) 0.38856(19) 0.6691(6) 0.0468(19) Uani d . . . 1 . .
H H90 0.786230 0.403858 0.706139 0.056000 Uiso calc U . R 1 . .
C C91 0.7768(5) 0.35806(16) 0.8545(5) 0.0263(15) Uani d . . . 1 . .
C C92 0.8794(5) 0.34309(17) 0.9150(5) 0.0283(15) Uani d . . . 1 . .
C C93 0.9562(5) 0.36166(19) 0.9999(5) 0.0357(17) Uani d . . . 1 . .
H H93 1.025472 0.351495 1.040732 0.043000 Uiso calc U . R 1 . .
C C94 0.9342(5) 0.39482(19) 1.0267(5) 0.0397(18) Uani d . . . 1 . .
H H94 0.988431 0.407516 1.084435 0.048000 Uiso calc U . R 1 . .
C C95 0.8327(5) 0.40934(19) 0.9688(5) 0.0374(17) Uani d . . . 1 . .
H H95 0.817252 0.431821 0.988872 0.045000 Uiso calc U . R 1 . .
C C96 0.7532(5) 0.39199(17) 0.8827(5) 0.0293(15) Uani d . . . 1 . .
C C97 0.6424(5) 0.40947(17) 0.8212(5) 0.0352(17) Uani d . . . 1 . .
H H97 0.595711 0.393043 0.762714 0.042000 Uiso calc U . R 1 . .
C C98 0.5869(6) 0.4163(2) 0.8921(7) 0.067(3) Uani d . . . 1 . .
H H98A 0.513623 0.425200 0.848205 0.101000 Uiso calc U . R 1 . .
H H98B 0.628145 0.433869 0.946785 0.101000 Uiso calc U . R 1 . .
H H98C 0.583009 0.394327 0.927228 0.101000 Uiso calc U . R 1 . .
C C99 0.6501(7) 0.4441(2) 0.7694(8) 0.079(3) Uani d . . . 1 . .
H H99A 0.579239 0.455692 0.737839 0.118000 Uiso calc U . R 1 . .
H H99B 0.672670 0.439349 0.713083 0.118000 Uiso calc U . R 1 . .
H H99C 0.703175 0.459512 0.823905 0.118000 Uiso calc U . R 1 . .
C C100 0.9056(5) 0.30618(18) 0.8913(5) 0.0363(17) Uani d . . . 1 . .
H H100 0.840926 0.297021 0.827595 0.044000 Uiso calc U . R 1 . .
C C101 1.0010(5) 0.3060(2) 0.8637(6) 0.049(2) Uani d . . . 1 . .
H H10A 1.010151 0.282258 0.841085 0.073000 Uiso calc U . R 1 . .
H H10B 1.066938 0.312902 0.927008 0.073000 Uiso calc U . R 1 . .
H H10C 0.987157 0.322696 0.805254 0.073000 Uiso calc U . R 1 . .
C C102 0.9265(5) 0.28161(19) 0.9878(5) 0.0428(18) Uani d . . . 1 . .
H H10D 0.942014 0.257702 0.971782 0.064000 Uiso calc U . R 1 . .
H H10E 0.862206 0.281163 1.000694 0.064000 Uiso calc U . R 1 . .
H H10F 0.988342 0.290444 1.051962 0.064000 Uiso calc U . R 1 . .
C C103 0.5518(5) 0.32918(16) 0.4814(5) 0.0255(14) Uani d . . . 1 . .
H H10G 0.511750 0.307843 0.443425 0.031000 Uiso calc U . R 1 . .
H H10H 0.611973 0.332919 0.462128 0.031000 Uiso calc U . R 1 . .
C C104 0.4768(5) 0.36071(16) 0.4457(5) 0.0280(15) Uani d . . . 1 . .
H H10I 0.516365 0.381778 0.486128 0.034000 Uiso calc U . R 1 . .
H H10J 0.415605 0.356524 0.463250 0.034000 Uiso calc U . R 1 . .
C C105 0.3745(5) 0.43947(17) 0.3039(5) 0.0359(17) Uani d . . . 1 . .
H H105 0.445905 0.442473 0.311518 0.043000 Uiso calc U . R 1 . .
C C106 0.3156(5) 0.46879(19) 0.3067(6) 0.0429(18) Uani d . . . 1 . .
H H106 0.346873 0.491627 0.317021 0.051000 Uiso calc U . R 1 . .
C C107 0.2122(5) 0.46468(19) 0.2946(5) 0.0394(18) Uani d . . . 1 . .
H H107 0.171758 0.484664 0.296910 0.047000 Uiso calc U . R 1 . .
C C108 0.1670(5) 0.43165(19) 0.2793(5) 0.0372(17) Uani d . . . 1 . .
H H108 0.095403 0.428892 0.271388 0.045000 Uiso calc U . R 1 . .
C C109 0.2248(5) 0.40233(17) 0.2752(5) 0.0299(15) Uani d . . . 1 . .
H H109 0.191706 0.379730 0.262024 0.036000 Uiso calc U . R 1 . .
C C110 0.3305(5) 0.40572(17) 0.2900(5) 0.0275(15) Uani d . . . 1 . .
C C111 0.3358(5) 0.33088(17) 0.2417(5) 0.0262(15) Uani d . . . 1 . .
C C112 0.2716(5) 0.31575(18) 0.2845(5) 0.0346(17) Uani d . . . 1 . .
H H112 0.268537 0.326167 0.345189 0.042000 Uiso calc U . R 1 . .
C C113 0.2117(5) 0.2854(2) 0.2387(7) 0.047(2) Uani d . . . 1 . .
H H113 0.167190 0.275435 0.267702 0.057000 Uiso calc U . R 1 . .
C C114 0.2169(7) 0.2702(2) 0.1527(7) 0.059(2) Uani d . . . 1 . .
H H114 0.176716 0.249311 0.122530 0.071000 Uiso calc U . R 1 . .
C C115 0.2791(6) 0.2844(2) 0.1095(6) 0.051(2) Uani d . . . 1 . .
H H115 0.282257 0.273556 0.049432 0.061000 Uiso calc U . R 1 . .
C C116 0.3388(5) 0.31545(19) 0.1539(5) 0.0403(18) Uani d . . . 1 . .
H H116 0.381117 0.325662 0.122801 0.048000 Uiso calc U . R 1 . .
C C117 0.6346(7) 0.3175(2) 0.9663(6) 0.064(3) Uani d . . . 1 . .
H H11A 0.713467 0.321973 1.000385 0.077000 Uiso calc U . R 1 . .
H H11B 0.597357 0.339239 0.928324 0.077000 Uiso calc U . R 1 . .
C C118 0.5999(9) 0.3085(3) 1.0481(7) 0.091(4) Uani d . . . 1 . .
H H11C 0.549232 0.326484 1.050782 0.109000 Uiso calc U . R 1 . .
H H11D 0.662918 0.307058 1.119591 0.109000 Uiso calc U . R 1 . .
C C119 0.5447(7) 0.2732(2) 1.0166(6) 0.057(2) Uani d . . . 1 . .
H H11E 0.566019 0.257828 1.080201 0.068000 Uiso calc U . R 1 . .
H H11F 0.465171 0.276079 0.982033 0.068000 Uiso calc U . R 1 . .
C C120 0.5813(7) 0.2583(2) 0.9407(6) 0.050(2) Uani d . . . 1 . .
H H12A 0.523207 0.243874 0.885790 0.059000 Uiso calc U . R 1 . .
H H12B 0.645477 0.243145 0.978954 0.059000 Uiso calc U . R 1 . .
C C121 0.7121(5) 0.22799(18) 0.7920(6) 0.0377(17) Uani d . . . 1 . .
H H12C 0.667203 0.208521 0.797728 0.045000 Uiso calc U . R 1 . .
H H12D 0.746189 0.240426 0.861790 0.045000 Uiso calc U . R 1 . .
C C122 0.7988(6) 0.2135(2) 0.7624(6) 0.051(2) Uani d . . . 1 . .
H H12E 0.872043 0.220255 0.816798 0.061000 Uiso calc U . R 1 . .
H H12F 0.794514 0.187519 0.756167 0.061000 Uiso calc U . R 1 . .
C C123 0.7730(5) 0.23056(19) 0.6541(6) 0.0417(18) Uani d . . . 1 . .
H H12G 0.818371 0.251677 0.663144 0.050000 Uiso calc U . R 1 . .
H H12H 0.784347 0.213713 0.605687 0.050000 Uiso calc U . R 1 . .
C C124 0.6539(5) 0.24055(18) 0.6106(5) 0.0350(16) Uani d . . . 1 . .
H H12I 0.634764 0.259842 0.557285 0.042000 Uiso calc U . R 1 . .
H H12J 0.606431 0.220043 0.577171 0.042000 Uiso calc U . R 1 . .
C C125 0.5324(5) 0.63226(18) 0.5368(5) 0.0357(17) Uani d . . . 1 . .
C C126 0.5158(6) 0.6297(2) 0.6295(6) 0.0428(19) Uani d . . . 1 . .
H H126 0.468616 0.611848 0.631850 0.051000 Uiso calc U . R 1 . .
C C127 0.5650(7) 0.6518(2) 0.7173(7) 0.061(2) Uani d . . . 1 . .
H H127 0.550964 0.649201 0.777916 0.073000 Uiso calc U . R 1 . .
C C128 0.6332(8) 0.6772(3) 0.7157(8) 0.072(3) Uani d . . . 1 . .
H H128 0.666142 0.692660 0.775416 0.086000 Uiso calc U . R 1 . .
C C129 0.6553(7) 0.6811(2) 0.6304(7) 0.064(3) Uani d . . . 1 . .
H H129 0.703663 0.698859 0.629930 0.077000 Uiso calc U . R 1 . .
C C130 0.6047(6) 0.65806(19) 0.5426(6) 0.046(2) Uani d . . . 1 . .
H H130 0.621515 0.660527 0.483716 0.055000 Uiso calc U . R 1 . .
C C131 0.4675(6) 0.62109(17) 0.3251(6) 0.0411(18) Uani d . . . 1 . .
C C132 0.3735(7) 0.6303(2) 0.2336(6) 0.054(2) Uani d . . . 1 . .
H H132 0.305264 0.627898 0.234120 0.065000 Uiso calc U . R 1 . .
C C133 0.3784(10) 0.6430(2) 0.1413(7) 0.074(3) Uani d . . . 1 . .
H H133 0.313189 0.648327 0.079522 0.088000 Uiso calc U . R 1 . .
C C134 0.4765(13) 0.6480(2) 0.1383(9) 0.089(4) Uani d . . . 1 . .
H H134 0.479050 0.657570 0.076270 0.106000 Uiso calc U . R 1 . .
C C135 0.5689(10) 0.6390(2) 0.2257(9) 0.077(3) Uani d . . . 1 . .
H H135 0.637040 0.642279 0.225406 0.092000 Uiso calc U . R 1 . .
C C136 0.5637(7) 0.62515(19) 0.3151(7) 0.055(2) Uani d . . . 1 . .
H H136 0.629354 0.617887 0.373458 0.066000 Uiso calc U . R 1 . .
C C137 0.5261(5) 0.56614(18) 0.4591(5) 0.0320(16) Uani d . . . 1 . .
C C138 0.5270(5) 0.54487(18) 0.3779(6) 0.0366(17) Uani d . . . 1 . .
H H138 0.496544 0.553828 0.306744 0.044000 Uiso calc U . R 1 . .
C C139 0.5705(6) 0.51115(18) 0.3965(7) 0.047(2) Uani d . . . 1 . .
H H139 0.569814 0.497686 0.338573 0.056000 Uiso calc U . R 1 . .
C C140 0.6150(5) 0.49700(19) 0.4989(7) 0.044(2) Uani d . . . 1 . .
H H140 0.644818 0.473915 0.511606 0.053000 Uiso calc U . R 1 . .
C C141 0.6155(6) 0.51665(19) 0.5816(7) 0.047(2) Uani d . . . 1 . .
H H141 0.645261 0.507331 0.652382 0.056000 Uiso calc U . R 1 . .
C C142 0.5713(5) 0.55081(19) 0.5607(6) 0.0432(19) Uani d . . . 1 . .
H H142 0.572288 0.564143 0.618958 0.052000 Uiso calc U . R 1 . .
C C143 0.3438(5) 0.60152(18) 0.4206(5) 0.0366(17) Uani d . . . 1 . .
C C144 0.2893(5) 0.56938(18) 0.4077(5) 0.0331(16) Uani d . . . 1 . .
H H144 0.326501 0.548009 0.411103 0.040000 Uiso calc U . R 1 . .
C C145 0.1828(5) 0.56801(19) 0.3903(5) 0.0377(17) Uani d . . . 1 . .
H H145 0.149022 0.545725 0.383814 0.045000 Uiso calc U . R 1 . .
C C146 0.1247(6) 0.5981(2) 0.3822(5) 0.0422(19) Uani d . . . 1 . .
H H146 0.050786 0.596875 0.367919 0.051000 Uiso calc U . R 1 . .
C C147 0.1752(5) 0.6300(2) 0.3951(6) 0.050(2) Uani d . . . 1 . .
H H147 0.136213 0.651134 0.390245 0.060000 Uiso calc U . R 1 . .
C C148 0.2833(5) 0.6318(2) 0.4151(6) 0.049(2) Uani d . . . 1 . .
H H148 0.317042 0.654270 0.425470 0.058000 Uiso calc U . R 1 . .
B B1 0.0649(6) 0.7424(2) 0.6276(6) 0.0324(19) Uani d . . . 1 . .
B B2 0.4681(6) 0.60544(19) 0.4351(6) 0.0293(18) Uani d . . . 1 . .
C C49 0.2504(8) 0.6225(3) 0.6795(7) 0.0799(18) Uani d . . . 1 . .
H H49A 0.216267 0.642661 0.630784 0.096000 Uiso calc U . R 1 . .
H H49B 0.311225 0.614260 0.665892 0.096000 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 N3 . 2.147(5) ?
Sc1 N2 . 2.180(5) ?
Sc1 O1 . 2.195(4) ?
Sc1 C1 . 2.232(7) ?
Sc1 O2 . 2.241(4) ?
Sc1 N1 . 2.427(5) ?
Sc1 C10 . 2.570(6) ?
Sc1 C2 . 2.872(6) ?
Sc2 N6 . 2.141(5) ?
Sc2 N5 . 2.178(5) ?
Sc2 O3 . 2.187(4) ?
Sc2 C75 . 2.210(6) ?
Sc2 O4 . 2.242(4) ?
Sc2 N4 . 2.422(5) ?
Sc2 C84 . 2.585(6) ?
P1 C37 . 1.819(7) ?
P1 C31 . 1.829(7) ?
P1 C30 . 1.840(6) ?
P2 C110 . 1.835(7) ?
P2 C111 . 1.837(7) ?
P2 C104 . 1.869(6) ?
O1 C43 . 1.451(8) ?
O1 C46 . 1.454(8) ?
O2 C50 . 1.465(9) ?
O2 C47 . 1.468(8) ?
O3 C117 . 1.467(8) ?
O3 C120 . 1.474(8) ?
O4 C121 . 1.446(7) ?
O4 C124 . 1.468(7) ?
N1 C8 . 1.483(8) ?
N1 C7 . 1.485(8) ?
N1 C9 . 1.489(8) ?
N2 C10 . 1.321(7) ?
N2 C17 . 1.450(8) ?
N3 C10 . 1.334(7) ?
N3 C29 . 1.474(8) ?
N4 C81 . 1.479(7) ?
N4 C82 . 1.481(8) ?
N4 C83 . 1.486(8) ?
N5 C84 . 1.349(7) ?
N5 C91 . 1.415(8) ?
N6 C84 . 1.338(7) ?
N6 C103 . 1.465(7) ?
C1 C2 . 1.462(9) ?
C1 H1A . 0.990000 ?
C1 H1B . 0.990000 ?
C2 C7 . 1.390(10) ?
C2 C3 . 1.401(10) ?
C3 C4 . 1.381(13) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.391(13) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.375(11) ?
C5 H5 . 0.950000 ?
C6 C7 . 1.406(9) ?
C6 H6 . 0.950000 ?
C8 H8A . 0.980000 ?
C8 H8B . 0.980000 ?
C8 H8C . 0.980000 ?
C9 H9A . 0.980000 ?
C9 H9B . 0.980000 ?
C9 H9C . 0.980000 ?
C10 C11 . 1.502(8) ?
C11 C16 . 1.378(8) ?
C11 C12 . 1.402(9) ?
C12 C13 . 1.373(9) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.378(11) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.381(11) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.383(9) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
C17 C22 . 1.390(9) ?
C17 C18 . 1.394(9) ?
C18 C19 . 1.397(9) ?
C18 C23 . 1.498(10) ?
C19 C20 . 1.375(11) ?
C19 H19 . 0.950000 ?
C20 C21 . 1.371(11) ?
C20 H20 . 0.950000 ?
C21 C22 . 1.408(9) ?
C21 H21 . 0.950000 ?
C22 C26 . 1.508(10) ?
C23 C25 . 1.527(11) ?
C23 C24 . 1.546(11) ?
C23 H23 . 1.000000 ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C26 C27 . 1.540(10) ?
C26 C28 . 1.548(9) ?
C26 H26 . 1.000000 ?
C27 H27A . 0.980000 ?
C27 H27B . 0.980000 ?
C27 H27C . 0.980000 ?
C28 H28A . 0.980000 ?
C28 H28B . 0.980000 ?
C28 H28C . 0.980000 ?
C29 C30 . 1.535(9) ?
C29 H29A . 0.990000 ?
C29 H29B . 0.990000 ?
C30 H30A . 0.990000 ?
C30 H30B . 0.990000 ?
C31 C32 . 1.389(9) ?
C31 C36 . 1.402(9) ?
C32 C33 . 1.382(10) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.376(10) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.388(11) ?
C34 H34 . 0.950000 ?
C35 C36 . 1.349(11) ?
C35 H35 . 0.950000 ?
C36 H36 . 0.950000 ?
C37 C42 . 1.386(9) ?
C37 C38 . 1.403(9) ?
C38 C39 . 1.365(9) ?
C38 H38 . 0.950000 ?
C39 C40 . 1.365(10) ?
C39 H39 . 0.950000 ?
C40 C41 . 1.370(10) ?
C40 H40 . 0.950000 ?
C41 C42 . 1.370(10) ?
C41 H41 . 0.950000 ?
C42 H42 . 0.950000 ?
C43 C44 . 1.465(10) ?
C43 H43A . 0.990000 ?
C43 H43B . 0.990000 ?
C44 C45 . 1.480(12) ?
C44 H44A . 0.990000 ?
C44 H44B . 0.990000 ?
C45 C46 . 1.478(11) ?
C45 H45A . 0.990000 ?
C45 H45B . 0.990000 ?
C46 H46A . 0.990000 ?
C46 H46B . 0.990000 ?
C47 C48 . 1.487(10) ?
C47 H47A . 0.990000 ?
C47 H47B . 0.990000 ?
C48 C49 . 1.440(11) ?
C48 H48A . 0.990000 ?
C48 H48B . 0.990000 ?
C50 C49 . 1.375(11) ?
C50 H50A . 0.990000 ?
C50 H50B . 0.990000 ?
C51 C52 . 1.391(9) ?
C51 C56 . 1.414(9) ?
C51 B1 . 1.633(10) ?
C52 C53 . 1.378(10) ?
C52 H52 . 0.950000 ?
C53 C54 . 1.370(11) ?
C53 H53 . 0.950000 ?
C54 C55 . 1.378(10) ?
C54 H54 . 0.950000 ?
C55 C56 . 1.378(10) ?
C55 H55 . 0.950000 ?
C56 H56 . 0.950000 ?
C57 C58 . 1.375(9) ?
C57 C62 . 1.408(9) ?
C57 B1 . 1.646(10) ?
C58 C59 . 1.397(9) ?
C58 H58 . 0.950000 ?
C59 C60 . 1.376(10) ?
C59 H59 . 0.950000 ?
C60 C61 . 1.366(10) ?
C60 H60 . 0.950000 ?
C61 C62 . 1.395(9) ?
C61 H61 . 0.950000 ?
C62 H62 . 0.950000 ?
C63 C64 . 1.399(9) ?
C63 C68 . 1.400(9) ?
C63 B1 . 1.663(10) ?
C64 C65 . 1.405(9) ?
C64 H64 . 0.950000 ?
C65 C66 . 1.366(10) ?
C65 H65 . 0.950000 ?
C66 C67 . 1.352(10) ?
C66 H66 . 0.950000 ?
C67 C68 . 1.398(9) ?
C67 H67 . 0.950000 ?
C68 H68 . 0.950000 ?
C69 C74 . 1.398(9) ?
C69 C70 . 1.413(9) ?
C69 B1 . 1.622(10) ?
C70 C71 . 1.381(10) ?
C70 H70 . 0.950000 ?
C71 C72 . 1.362(12) ?
C71 H71 . 0.950000 ?
C72 C73 . 1.405(12) ?
C72 H72 . 0.950000 ?
C73 C74 . 1.382(10) ?
C73 H73 . 0.950000 ?
C74 H74 . 0.950000 ?
C75 C76 . 1.487(8) ?
C75 H75A . 0.990000 ?
C75 H75B . 0.990000 ?
C76 C77 . 1.400(8) ?
C76 C81 . 1.406(8) ?
C77 C78 . 1.366(9) ?
C77 H77 . 0.950000 ?
C78 C79 . 1.383(10) ?
C78 H78 . 0.950000 ?
C79 C80 . 1.386(9) ?
C79 H79 . 0.950000 ?
C80 C81 . 1.368(9) ?
C80 H80 . 0.950000 ?
C82 H82A . 0.980000 ?
C82 H82B . 0.980000 ?
C82 H82C . 0.980000 ?
C83 H83A . 0.980000 ?
C83 H83B . 0.980000 ?
C83 H83C . 0.980000 ?
C84 C85 . 1.490(8) ?
C85 C90 . 1.376(9) ?
C85 C86 . 1.404(8) ?
C86 C87 . 1.380(9) ?
C86 H86 . 0.950000 ?
C87 C88 . 1.356(10) ?
C87 H87 . 0.950000 ?
C88 C89 . 1.376(11) ?
C88 H88 . 0.950000 ?
C89 C90 . 1.397(10) ?
C89 H89 . 0.950000 ?
C90 H90 . 0.950000 ?
C91 C92 . 1.406(8) ?
C91 C96 . 1.424(8) ?
C92 C93 . 1.380(9) ?
C92 C100 . 1.519(9) ?
C93 C94 . 1.383(9) ?
C93 H93 . 0.950000 ?
C94 C95 . 1.384(9) ?
C94 H94 . 0.950000 ?
C95 C96 . 1.380(9) ?
C95 H95 . 0.950000 ?
C96 C97 . 1.533(9) ?
C97 C98 . 1.516(9) ?
C97 C99 . 1.524(9) ?
C97 H97 . 1.000000 ?
C98 H98A . 0.980000 ?
C98 H98B . 0.980000 ?
C98 H98C . 0.980000 ?
C99 H99A . 0.980000 ?
C99 H99B . 0.980000 ?
C99 H99C . 0.980000 ?
C100 C101 . 1.526(8) ?
C100 C102 . 1.553(9) ?
C100 H100 . 1.000000 ?
C101 H10A . 0.980000 ?
C101 H10B . 0.980000 ?
C101 H10C . 0.980000 ?
C102 H10D . 0.980000 ?
C102 H10E . 0.980000 ?
C102 H10F . 0.980000 ?
C103 C104 . 1.514(8) ?
C103 H10G . 0.990000 ?
C103 H10H . 0.990000 ?
C104 H10I . 0.990000 ?
C104 H10J . 0.990000 ?
C105 C106 . 1.389(9) ?
C105 C110 . 1.393(9) ?
C105 H105 . 0.950000 ?
C106 C107 . 1.370(9) ?
C106 H106 . 0.950000 ?
C107 C108 . 1.373(9) ?
C107 H107 . 0.950000 ?
C108 C109 . 1.385(9) ?
C108 H108 . 0.950000 ?
C109 C110 . 1.386(8) ?
C109 H109 . 0.950000 ?
C111 C116 . 1.371(9) ?
C111 C112 . 1.393(8) ?
C112 C113 . 1.394(9) ?
C112 H112 . 0.950000 ?
C113 C114 . 1.359(11) ?
C113 H113 . 0.950000 ?
C114 C115 . 1.361(11) ?
C114 H114 . 0.950000 ?
C115 C116 . 1.411(10) ?
C115 H115 . 0.950000 ?
C116 H116 . 0.950000 ?
C117 C118 . 1.458(9) ?
C117 H11A . 0.990000 ?
C117 H11B . 0.990000 ?
C118 C119 . 1.504(11) ?
C118 H11C . 0.990000 ?
C118 H11D . 0.990000 ?
C119 C120 . 1.471(10) ?
C119 H11E . 0.990000 ?
C119 H11F . 0.990000 ?
C120 H12A . 0.990000 ?
C120 H12B . 0.990000 ?
C121 C122 . 1.530(9) ?
C121 H12C . 0.990000 ?
C121 H12D . 0.990000 ?
C122 C123 . 1.528(10) ?
C122 H12E . 0.990000 ?
C122 H12F . 0.990000 ?
C123 C124 . 1.525(9) ?
C123 H12G . 0.990000 ?
C123 H12H . 0.990000 ?
C124 H12I . 0.990000 ?
C124 H12J . 0.990000 ?
C125 C130 . 1.374(10) ?
C125 C126 . 1.409(9) ?
C125 B2 . 1.646(10) ?
C126 C127 . 1.387(10) ?
C126 H126 . 0.950000 ?
C127 C128 . 1.355(12) ?
C127 H127 . 0.950000 ?
C128 C129 . 1.359(13) ?
C128 H128 . 0.950000 ?
C129 C130 . 1.409(11) ?
C129 H129 . 0.950000 ?
C130 H130 . 0.950000 ?
C131 C132 . 1.399(10) ?
C131 C136 . 1.404(10) ?
C131 B2 . 1.638(10) ?
C132 C133 . 1.401(12) ?
C132 H132 . 0.950000 ?
C133 C134 . 1.387(14) ?
C133 H133 . 0.950000 ?
C134 C135 . 1.358(15) ?
C134 H134 . 0.950000 ?
C135 C136 . 1.381(11) ?
C135 H135 . 0.950000 ?
C136 H136 . 0.950000 ?
C137 C138 . 1.391(9) ?
C137 C142 . 1.394(9) ?
C137 B2 . 1.655(9) ?
C138 C139 . 1.388(9) ?
C138 H138 . 0.950000 ?
C139 C140 . 1.384(10) ?
C139 H139 . 0.950000 ?
C140 C141 . 1.369(10) ?
C140 H140 . 0.950000 ?
C141 C142 . 1.406(10) ?
C141 H141 . 0.950000 ?
C142 H142 . 0.950000 ?
C143 C144 . 1.402(9) ?
C143 C148 . 1.404(9) ?
C143 B2 . 1.642(10) ?
C144 C145 . 1.380(8) ?
C144 H144 . 0.950000 ?
C145 C146 . 1.372(9) ?
C145 H145 . 0.950000 ?
C146 C147 . 1.368(10) ?
C146 H146 . 0.950000 ?
C147 C148 . 1.392(9) ?
C147 H147 . 0.950000 ?
C148 H148 . 0.950000 ?
C49 H49A . 0.990000 ?
C49 H49B . 0.990000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Sc1 N2 . . 62.18(19) ?
N3 Sc1 O1 . . 154.96(18) ?
N2 Sc1 O1 . . 94.87(18) ?
N3 Sc1 C1 . . 95.4(2) ?
N2 Sc1 C1 . . 101.1(2) ?
O1 Sc1 C1 . . 99.1(2) ?
N3 Sc1 O2 . . 85.72(18) ?
N2 Sc1 O2 . . 96.35(18) ?
O1 Sc1 O2 . . 87.19(16) ?
C1 Sc1 O2 . . 160.9(2) ?
N3 Sc1 N1 . . 101.83(19) ?
N2 Sc1 N1 . . 163.12(19) ?
O1 Sc1 N1 . . 101.78(18) ?
C1 Sc1 N1 . . 73.8(2) ?
O2 Sc1 N1 . . 87.26(17) ?
N3 Sc1 C10 . . 31.25(18) ?
N2 Sc1 C10 . . 30.93(18) ?
O1 Sc1 C10 . . 125.26(19) ?
C1 Sc1 C10 . . 99.3(2) ?
O2 Sc1 C10 . . 91.52(18) ?
N1 Sc1 C10 . . 132.8(2) ?
N3 Sc1 C2 . . 119.5(2) ?
N2 Sc1 C2 . . 126.9(2) ?
O1 Sc1 C2 . . 81.58(18) ?
C1 Sc1 C2 . . 30.1(2) ?
O2 Sc1 C2 . . 135.9(2) ?
N1 Sc1 C2 . . 54.24(19) ?
C10 Sc1 C2 . . 129.4(2) ?
N6 Sc2 N5 . . 62.22(19) ?
N6 Sc2 O3 . . 153.18(18) ?
N5 Sc2 O3 . . 92.21(18) ?
N6 Sc2 C75 . . 96.9(2) ?
N5 Sc2 C75 . . 99.6(2) ?
O3 Sc2 C75 . . 95.2(2) ?
N6 Sc2 O4 . . 87.95(17) ?
N5 Sc2 O4 . . 101.45(17) ?
O3 Sc2 O4 . . 89.58(16) ?
C75 Sc2 O4 . . 158.2(2) ?
N6 Sc2 N4 . . 111.07(18) ?
N5 Sc2 N4 . . 170.23(19) ?
O3 Sc2 N4 . . 95.28(17) ?
C75 Sc2 N4 . . 73.6(2) ?
O4 Sc2 N4 . . 84.89(16) ?
N6 Sc2 C84 . . 31.11(18) ?
N5 Sc2 C84 . . 31.43(17) ?
O3 Sc2 C84 . . 122.46(18) ?
C75 Sc2 C84 . . 102.9(2) ?
O4 Sc2 C84 . . 92.20(17) ?
N4 Sc2 C84 . . 142.17(18) ?
C37 P1 C31 . . 102.1(3) ?
C37 P1 C30 . . 102.3(3) ?
C31 P1 C30 . . 99.8(3) ?
C110 P2 C111 . . 105.6(3) ?
C110 P2 C104 . . 97.8(3) ?
C111 P2 C104 . . 101.3(3) ?
C43 O1 C46 . . 102.9(5) ?
C43 O1 Sc1 . . 127.0(4) ?
C46 O1 Sc1 . . 130.1(4) ?
C50 O2 C47 . . 107.7(5) ?
C50 O2 Sc1 . . 124.2(4) ?
C47 O2 Sc1 . . 127.9(4) ?
C117 O3 C120 . . 105.5(5) ?
C117 O3 Sc2 . . 117.6(4) ?
C120 O3 Sc2 . . 132.7(4) ?
C121 O4 C124 . . 106.3(5) ?
C121 O4 Sc2 . . 128.0(4) ?
C124 O4 Sc2 . . 125.3(4) ?
C8 N1 C7 . . 113.4(6) ?
C8 N1 C9 . . 108.3(5) ?
C7 N1 C9 . . 110.5(5) ?
C8 N1 Sc1 . . 113.0(4) ?
C7 N1 Sc1 . . 96.7(4) ?
C9 N1 Sc1 . . 114.9(4) ?
C10 N2 C17 . . 121.5(5) ?
C10 N2 Sc1 . . 91.0(4) ?
C17 N2 Sc1 . . 147.4(4) ?
C10 N3 C29 . . 121.2(5) ?
C10 N3 Sc1 . . 92.1(4) ?
C29 N3 Sc1 . . 146.0(4) ?
C81 N4 C82 . . 112.5(5) ?
C81 N4 C83 . . 110.6(5) ?
C82 N4 C83 . . 105.5(5) ?
C81 N4 Sc2 . . 102.0(3) ?
C82 N4 Sc2 . . 118.4(4) ?
C83 N4 Sc2 . . 107.8(4) ?
C84 N5 C91 . . 123.3(5) ?
C84 N5 Sc2 . . 91.2(4) ?
C91 N5 Sc2 . . 145.2(4) ?
C84 N6 C103 . . 121.7(5) ?
C84 N6 Sc2 . . 93.1(4) ?
C103 N6 Sc2 . . 144.6(4) ?
C2 C1 Sc1 . . 99.9(5) ?
C2 C1 H1A . . 111.800000 ?
Sc1 C1 H1A . . 111.800000 ?
C2 C1 H1B . . 111.800000 ?
Sc1 C1 H1B . . 111.800000 ?
H1A C1 H1B . . 109.500000 ?
C7 C2 C3 . . 118.2(7) ?
C7 C2 C1 . . 120.6(6) ?
C3 C2 C1 . . 120.9(7) ?
C7 C2 Sc1 . . 81.1(4) ?
C3 C2 Sc1 . . 139.8(5) ?
C1 C2 Sc1 . . 49.9(3) ?
C4 C3 C2 . . 119.8(9) ?
C4 C3 H3 . . 120.100000 ?
C2 C3 H3 . . 120.100000 ?
C3 C4 C5 . . 121.2(8) ?
C3 C4 H4 . . 119.400000 ?
C5 C4 H4 . . 119.400000 ?
C6 C5 C4 . . 120.0(8) ?
C6 C5 H5 . . 120.000000 ?
C4 C5 H5 . . 120.000000 ?
C5 C6 C7 . . 118.7(8) ?
C5 C6 H6 . . 120.700000 ?
C7 C6 H6 . . 120.700000 ?
C2 C7 C6 . . 121.8(7) ?
C2 C7 N1 . . 116.7(6) ?
C6 C7 N1 . . 121.5(7) ?
N1 C8 H8A . . 109.500000 ?
N1 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 109.500000 ?
N1 C8 H8C . . 109.500000 ?
H8A C8 H8C . . 109.500000 ?
H8B C8 H8C . . 109.500000 ?
N1 C9 H9A . . 109.500000 ?
N1 C9 H9B . . 109.500000 ?
H9A C9 H9B . . 109.500000 ?
N1 C9 H9C . . 109.500000 ?
H9A C9 H9C . . 109.500000 ?
H9B C9 H9C . . 109.500000 ?
N2 C10 N3 . . 114.6(5) ?
N2 C10 C11 . . 124.7(5) ?
N3 C10 C11 . . 120.7(6) ?
N2 C10 Sc1 . . 58.0(3) ?
N3 C10 Sc1 . . 56.6(3) ?
C11 C10 Sc1 . . 177.1(4) ?
C16 C11 C12 . . 119.0(6) ?
C16 C11 C10 . . 120.7(6) ?
C12 C11 C10 . . 120.0(6) ?
C13 C12 C11 . . 120.8(7) ?
C13 C12 H12 . . 119.600000 ?
C11 C12 H12 . . 119.600000 ?
C12 C13 C14 . . 119.6(7) ?
C12 C13 H13 . . 120.200000 ?
C14 C13 H13 . . 120.200000 ?
C13 C14 C15 . . 120.2(7) ?
C13 C14 H14 . . 119.900000 ?
C15 C14 H14 . . 119.900000 ?
C14 C15 C16 . . 120.4(7) ?
C14 C15 H15 . . 119.800000 ?
C16 C15 H15 . . 119.800000 ?
C11 C16 C15 . . 120.0(7) ?
C11 C16 H16 . . 120.000000 ?
C15 C16 H16 . . 120.000000 ?
C22 C17 C18 . . 121.4(6) ?
C22 C17 N2 . . 118.9(6) ?
C18 C17 N2 . . 119.5(6) ?
C17 C18 C19 . . 118.4(7) ?
C17 C18 C23 . . 123.9(6) ?
C19 C18 C23 . . 117.6(7) ?
C20 C19 C18 . . 121.1(7) ?
C20 C19 H19 . . 119.500000 ?
C18 C19 H19 . . 119.500000 ?
C21 C20 C19 . . 120.0(7) ?
C21 C20 H20 . . 120.000000 ?
C19 C20 H20 . . 120.000000 ?
C20 C21 C22 . . 121.0(7) ?
C20 C21 H21 . . 119.500000 ?
C22 C21 H21 . . 119.500000 ?
C17 C22 C21 . . 118.2(7) ?
C17 C22 C26 . . 123.1(6) ?
C21 C22 C26 . . 118.6(6) ?
C18 C23 C25 . . 113.2(7) ?
C18 C23 C24 . . 112.3(7) ?
C25 C23 C24 . . 108.2(7) ?
C18 C23 H23 . . 107.700000 ?
C25 C23 H23 . . 107.700000 ?
C24 C23 H23 . . 107.700000 ?
C23 C24 H24A . . 109.500000 ?
C23 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
C23 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
C23 C25 H25A . . 109.500000 ?
C23 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C23 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C22 C26 C27 . . 114.6(6) ?
C22 C26 C28 . . 111.0(6) ?
C27 C26 C28 . . 109.2(6) ?
C22 C26 H26 . . 107.300000 ?
C27 C26 H26 . . 107.300000 ?
C28 C26 H26 . . 107.300000 ?
C26 C27 H27A . . 109.500000 ?
C26 C27 H27B . . 109.500000 ?
H27A C27 H27B . . 109.500000 ?
C26 C27 H27C . . 109.500000 ?
H27A C27 H27C . . 109.500000 ?
H27B C27 H27C . . 109.500000 ?
C26 C28 H28A . . 109.500000 ?
C26 C28 H28B . . 109.500000 ?
H28A C28 H28B . . 109.500000 ?
C26 C28 H28C . . 109.500000 ?
H28A C28 H28C . . 109.500000 ?
H28B C28 H28C . . 109.500000 ?
N3 C29 C30 . . 112.9(5) ?
N3 C29 H29A . . 109.000000 ?
C30 C29 H29A . . 109.000000 ?
N3 C29 H29B . . 109.000000 ?
C30 C29 H29B . . 109.000000 ?
H29A C29 H29B . . 107.800000 ?
C29 C30 P1 . . 109.7(4) ?
C29 C30 H30A . . 109.700000 ?
P1 C30 H30A . . 109.700000 ?
C29 C30 H30B . . 109.700000 ?
P1 C30 H30B . . 109.700000 ?
H30A C30 H30B . . 108.200000 ?
C32 C31 C36 . . 116.4(7) ?
C32 C31 P1 . . 124.5(5) ?
C36 C31 P1 . . 118.9(5) ?
C33 C32 C31 . . 122.4(7) ?
C33 C32 H32 . . 118.800000 ?
C31 C32 H32 . . 118.800000 ?
C34 C33 C32 . . 119.0(7) ?
C34 C33 H33 . . 120.500000 ?
C32 C33 H33 . . 120.500000 ?
C33 C34 C35 . . 120.0(7) ?
C33 C34 H34 . . 120.000000 ?
C35 C34 H34 . . 120.000000 ?
C36 C35 C34 . . 120.2(8) ?
C36 C35 H35 . . 119.900000 ?
C34 C35 H35 . . 119.900000 ?
C35 C36 C31 . . 122.1(7) ?
C35 C36 H36 . . 119.000000 ?
C31 C36 H36 . . 119.000000 ?
C42 C37 C38 . . 115.4(6) ?
C42 C37 P1 . . 117.4(5) ?
C38 C37 P1 . . 127.2(5) ?
C39 C38 C37 . . 121.7(7) ?
C39 C38 H38 . . 119.200000 ?
C37 C38 H38 . . 119.200000 ?
C40 C39 C38 . . 121.1(7) ?
C40 C39 H39 . . 119.400000 ?
C38 C39 H39 . . 119.400000 ?
C39 C40 C41 . . 118.8(7) ?
C39 C40 H40 . . 120.600000 ?
C41 C40 H40 . . 120.600000 ?
C40 C41 C42 . . 120.2(7) ?
C40 C41 H41 . . 119.900000 ?
C42 C41 H41 . . 119.900000 ?
C41 C42 C37 . . 122.7(7) ?
C41 C42 H42 . . 118.700000 ?
C37 C42 H42 . . 118.700000 ?
O1 C43 C44 . . 107.0(7) ?
O1 C43 H43A . . 110.300000 ?
C44 C43 H43A . . 110.300000 ?
O1 C43 H43B . . 110.300000 ?
C44 C43 H43B . . 110.300000 ?
H43A C43 H43B . . 108.600000 ?
C43 C44 C45 . . 105.5(7) ?
C43 C44 H44A . . 110.600000 ?
C45 C44 H44A . . 110.600000 ?
C43 C44 H44B . . 110.600000 ?
C45 C44 H44B . . 110.600000 ?
H44A C44 H44B . . 108.800000 ?
C46 C45 C44 . . 105.7(7) ?
C46 C45 H45A . . 110.600000 ?
C44 C45 H45A . . 110.600000 ?
C46 C45 H45B . . 110.600000 ?
C44 C45 H45B . . 110.600000 ?
H45A C45 H45B . . 108.700000 ?
O1 C46 C45 . . 106.1(7) ?
O1 C46 H46A . . 110.500000 ?
C45 C46 H46A . . 110.500000 ?
O1 C46 H46B . . 110.500000 ?
C45 C46 H46B . . 110.500000 ?
H46A C46 H46B . . 108.700000 ?
O2 C47 C48 . . 107.1(6) ?
O2 C47 H47A . . 110.300000 ?
C48 C47 H47A . . 110.300000 ?
O2 C47 H47B . . 110.300000 ?
C48 C47 H47B . . 110.300000 ?
H47A C47 H47B . . 108.600000 ?
C49 C48 C47 . . 102.3(7) ?
C49 C48 H48A . . 111.300000 ?
C47 C48 H48A . . 111.300000 ?
C49 C48 H48B . . 111.300000 ?
C47 C48 H48B . . 111.300000 ?
H48A C48 H48B . . 109.200000 ?
C49 C50 O2 . . 105.1(7) ?
C49 C50 H50A . . 110.700000 ?
O2 C50 H50A . . 110.700000 ?
C49 C50 H50B . . 110.700000 ?
O2 C50 H50B . . 110.700000 ?
H50A C50 H50B . . 108.800000 ?
C52 C51 C56 . . 113.4(6) ?
C52 C51 B1 . . 126.8(6) ?
C56 C51 B1 . . 119.8(6) ?
C53 C52 C51 . . 123.5(7) ?
C53 C52 H52 . . 118.300000 ?
C51 C52 H52 . . 118.300000 ?
C54 C53 C52 . . 121.7(7) ?
C54 C53 H53 . . 119.100000 ?
C52 C53 H53 . . 119.100000 ?
C53 C54 C55 . . 117.1(7) ?
C53 C54 H54 . . 121.500000 ?
C55 C54 H54 . . 121.500000 ?
C54 C55 C56 . . 121.2(7) ?
C54 C55 H55 . . 119.400000 ?
C56 C55 H55 . . 119.400000 ?
C55 C56 C51 . . 123.1(7) ?
C55 C56 H56 . . 118.400000 ?
C51 C56 H56 . . 118.400000 ?
C58 C57 C62 . . 115.2(6) ?
C58 C57 B1 . . 124.6(6) ?
C62 C57 B1 . . 120.1(6) ?
C57 C58 C59 . . 122.8(7) ?
C57 C58 H58 . . 118.600000 ?
C59 C58 H58 . . 118.600000 ?
C60 C59 C58 . . 120.3(7) ?
C60 C59 H59 . . 119.800000 ?
C58 C59 H59 . . 119.800000 ?
C61 C60 C59 . . 118.9(7) ?
C61 C60 H60 . . 120.600000 ?
C59 C60 H60 . . 120.600000 ?
C60 C61 C62 . . 120.4(7) ?
C60 C61 H61 . . 119.800000 ?
C62 C61 H61 . . 119.800000 ?
C61 C62 C57 . . 122.3(7) ?
C61 C62 H62 . . 118.900000 ?
C57 C62 H62 . . 118.900000 ?
C64 C63 C68 . . 115.0(6) ?
C64 C63 B1 . . 125.2(6) ?
C68 C63 B1 . . 119.7(6) ?
C63 C64 C65 . . 122.4(7) ?
C63 C64 H64 . . 118.800000 ?
C65 C64 H64 . . 118.800000 ?
C66 C65 C64 . . 119.5(7) ?
C66 C65 H65 . . 120.300000 ?
C64 C65 H65 . . 120.300000 ?
C67 C66 C65 . . 120.6(7) ?
C67 C66 H66 . . 119.700000 ?
C65 C66 H66 . . 119.700000 ?
C66 C67 C68 . . 119.9(7) ?
C66 C67 H67 . . 120.000000 ?
C68 C67 H67 . . 120.000000 ?
C67 C68 C63 . . 122.6(7) ?
C67 C68 H68 . . 118.700000 ?
C63 C68 H68 . . 118.700000 ?
C74 C69 C70 . . 114.1(6) ?
C74 C69 B1 . . 122.0(6) ?
C70 C69 B1 . . 123.9(6) ?
C71 C70 C69 . . 122.9(8) ?
C71 C70 H70 . . 118.500000 ?
C69 C70 H70 . . 118.500000 ?
C72 C71 C70 . . 121.1(8) ?
C72 C71 H71 . . 119.400000 ?
C70 C71 H71 . . 119.400000 ?
C71 C72 C73 . . 118.4(8) ?
C71 C72 H72 . . 120.800000 ?
C73 C72 H72 . . 120.800000 ?
C74 C73 C72 . . 119.6(8) ?
C74 C73 H73 . . 120.200000 ?
C72 C73 H73 . . 120.200000 ?
C73 C74 C69 . . 123.8(7) ?
C73 C74 H74 . . 118.100000 ?
C69 C74 H74 . . 118.100000 ?
C76 C75 Sc2 . . 104.8(4) ?
C76 C75 H75A . . 110.800000 ?
Sc2 C75 H75A . . 110.800000 ?
C76 C75 H75B . . 110.800000 ?
Sc2 C75 H75B . . 110.800000 ?
H75A C75 H75B . . 108.900000 ?
C77 C76 C81 . . 116.8(6) ?
C77 C76 C75 . . 123.1(6) ?
C81 C76 C75 . . 120.0(5) ?
C78 C77 C76 . . 122.0(7) ?
C78 C77 H77 . . 119.000000 ?
C76 C77 H77 . . 119.000000 ?
C77 C78 C79 . . 119.9(6) ?
C77 C78 H78 . . 120.000000 ?
C79 C78 H78 . . 120.000000 ?
C78 C79 C80 . . 119.5(6) ?
C78 C79 H79 . . 120.200000 ?
C80 C79 H79 . . 120.200000 ?
C81 C80 C79 . . 120.5(7) ?
C81 C80 H80 . . 119.800000 ?
C79 C80 H80 . . 119.800000 ?
C80 C81 C76 . . 121.1(6) ?
C80 C81 N4 . . 123.7(6) ?
C76 C81 N4 . . 115.2(5) ?
N4 C82 H82A . . 109.500000 ?
N4 C82 H82B . . 109.500000 ?
H82A C82 H82B . . 109.500000 ?
N4 C82 H82C . . 109.500000 ?
H82A C82 H82C . . 109.500000 ?
H82B C82 H82C . . 109.500000 ?
N4 C83 H83A . . 109.500000 ?
N4 C83 H83B . . 109.500000 ?
H83A C83 H83B . . 109.500000 ?
N4 C83 H83C . . 109.500000 ?
H83A C83 H83C . . 109.500000 ?
H83B C83 H83C . . 109.500000 ?
N6 C84 N5 . . 112.4(5) ?
N6 C84 C85 . . 123.9(5) ?
N5 C84 C85 . . 123.4(5) ?
N6 C84 Sc2 . . 55.8(3) ?
N5 C84 Sc2 . . 57.4(3) ?
C85 C84 Sc2 . . 166.6(4) ?
C90 C85 C86 . . 118.3(6) ?
C90 C85 C84 . . 123.7(6) ?
C86 C85 C84 . . 117.8(5) ?
C87 C86 C85 . . 120.2(7) ?
C87 C86 H86 . . 119.900000 ?
C85 C86 H86 . . 119.900000 ?
C88 C87 C86 . . 121.1(7) ?
C88 C87 H87 . . 119.400000 ?
C86 C87 H87 . . 119.400000 ?
C87 C88 C89 . . 119.7(7) ?
C87 C88 H88 . . 120.200000 ?
C89 C88 H88 . . 120.200000 ?
C88 C89 C90 . . 120.2(7) ?
C88 C89 H89 . . 119.900000 ?
C90 C89 H89 . . 119.900000 ?
C85 C90 C89 . . 120.5(7) ?
C85 C90 H90 . . 119.700000 ?
C89 C90 H90 . . 119.700000 ?
C92 C91 N5 . . 121.6(6) ?
C92 C91 C96 . . 119.5(6) ?
N5 C91 C96 . . 118.8(5) ?
C93 C92 C91 . . 119.5(6) ?
C93 C92 C100 . . 119.3(6) ?
C91 C92 C100 . . 121.1(6) ?
C92 C93 C94 . . 121.2(6) ?
C92 C93 H93 . . 119.400000 ?
C94 C93 H93 . . 119.400000 ?
C93 C94 C95 . . 119.5(6) ?
C93 C94 H94 . . 120.300000 ?
C95 C94 H94 . . 120.300000 ?
C96 C95 C94 . . 121.6(7) ?
C96 C95 H95 . . 119.200000 ?
C94 C95 H95 . . 119.200000 ?
C95 C96 C91 . . 118.6(6) ?
C95 C96 C97 . . 119.3(6) ?
C91 C96 C97 . . 122.1(5) ?
C98 C97 C99 . . 108.7(6) ?
C98 C97 C96 . . 112.3(6) ?
C99 C97 C96 . . 112.0(6) ?
C98 C97 H97 . . 107.900000 ?
C99 C97 H97 . . 107.900000 ?
C96 C97 H97 . . 107.900000 ?
C97 C98 H98A . . 109.500000 ?
C97 C98 H98B . . 109.500000 ?
H98A C98 H98B . . 109.500000 ?
C97 C98 H98C . . 109.500000 ?
H98A C98 H98C . . 109.500000 ?
H98B C98 H98C . . 109.500000 ?
C97 C99 H99A . . 109.500000 ?
C97 C99 H99B . . 109.500000 ?
H99A C99 H99B . . 109.500000 ?
C97 C99 H99C . . 109.500000 ?
H99A C99 H99C . . 109.500000 ?
H99B C99 H99C . . 109.500000 ?
C92 C100 C101 . . 112.0(6) ?
C92 C100 C102 . . 109.6(5) ?
C101 C100 C102 . . 111.5(5) ?
C92 C100 H100 . . 107.900000 ?
C101 C100 H100 . . 107.900000 ?
C102 C100 H100 . . 107.900000 ?
C100 C101 H10A . . 109.500000 ?
C100 C101 H10B . . 109.500000 ?
H10A C101 H10B . . 109.500000 ?
C100 C101 H10C . . 109.500000 ?
H10A C101 H10C . . 109.500000 ?
H10B C101 H10C . . 109.500000 ?
C100 C102 H10D . . 109.500000 ?
C100 C102 H10E . . 109.500000 ?
H10D C102 H10E . . 109.500000 ?
C100 C102 H10F . . 109.500000 ?
H10D C102 H10F . . 109.500000 ?
H10E C102 H10F . . 109.500000 ?
N6 C103 C104 . . 111.1(5) ?
N6 C103 H10G . . 109.400000 ?
C104 C103 H10G . . 109.400000 ?
N6 C103 H10H . . 109.400000 ?
C104 C103 H10H . . 109.400000 ?
H10G C103 H10H . . 108.000000 ?
C103 C104 P2 . . 112.6(4) ?
C103 C104 H10I . . 109.100000 ?
P2 C104 H10I . . 109.100000 ?
C103 C104 H10J . . 109.100000 ?
P2 C104 H10J . . 109.100000 ?
H10I C104 H10J . . 107.800000 ?
C106 C105 C110 . . 121.0(6) ?
C106 C105 H105 . . 119.500000 ?
C110 C105 H105 . . 119.500000 ?
C107 C106 C105 . . 119.8(7) ?
C107 C106 H106 . . 120.100000 ?
C105 C106 H106 . . 120.100000 ?
C106 C107 C108 . . 120.0(7) ?
C106 C107 H107 . . 120.000000 ?
C108 C107 H107 . . 120.000000 ?
C107 C108 C109 . . 120.6(6) ?
C107 C108 H108 . . 119.700000 ?
C109 C108 H108 . . 119.700000 ?
C108 C109 C110 . . 120.5(6) ?
C108 C109 H109 . . 119.800000 ?
C110 C109 H109 . . 119.800000 ?
C109 C110 C105 . . 118.1(6) ?
C109 C110 P2 . . 126.4(5) ?
C105 C110 P2 . . 115.5(5) ?
C116 C111 C112 . . 118.8(6) ?
C116 C111 P2 . . 117.1(5) ?
C112 C111 P2 . . 124.1(5) ?
C111 C112 C113 . . 120.4(7) ?
C111 C112 H112 . . 119.800000 ?
C113 C112 H112 . . 119.800000 ?
C114 C113 C112 . . 120.0(7) ?
C114 C113 H113 . . 120.000000 ?
C112 C113 H113 . . 120.000000 ?
C113 C114 C115 . . 120.7(8) ?
C113 C114 H114 . . 119.700000 ?
C115 C114 H114 . . 119.700000 ?
C114 C115 C116 . . 119.9(7) ?
C114 C115 H115 . . 120.000000 ?
C116 C115 H115 . . 120.000000 ?
C111 C116 C115 . . 120.2(7) ?
C111 C116 H116 . . 119.900000 ?
C115 C116 H116 . . 119.900000 ?
C118 C117 O3 . . 109.2(6) ?
C118 C117 H11A . . 109.800000 ?
O3 C117 H11A . . 109.800000 ?
C118 C117 H11B . . 109.800000 ?
O3 C117 H11B . . 109.800000 ?
H11A C117 H11B . . 108.300000 ?
C117 C118 C119 . . 106.3(7) ?
C117 C118 H11C . . 110.500000 ?
C119 C118 H11C . . 110.500000 ?
C117 C118 H11D . . 110.500000 ?
C119 C118 H11D . . 110.500000 ?
H11C C118 H11D . . 108.700000 ?
C120 C119 C118 . . 105.1(6) ?
C120 C119 H11E . . 110.700000 ?
C118 C119 H11E . . 110.700000 ?
C120 C119 H11F . . 110.700000 ?
C118 C119 H11F . . 110.700000 ?
H11E C119 H11F . . 108.800000 ?
C119 C120 O3 . . 106.8(6) ?
C119 C120 H12A . . 110.400000 ?
O3 C120 H12A . . 110.400000 ?
C119 C120 H12B . . 110.400000 ?
O3 C120 H12B . . 110.400000 ?
H12A C120 H12B . . 108.600000 ?
O4 C121 C122 . . 107.1(5) ?
O4 C121 H12C . . 110.300000 ?
C122 C121 H12C . . 110.300000 ?
O4 C121 H12D . . 110.300000 ?
C122 C121 H12D . . 110.300000 ?
H12C C121 H12D . . 108.600000 ?
C123 C122 C121 . . 104.2(5) ?
C123 C122 H12E . . 110.900000 ?
C121 C122 H12E . . 110.900000 ?
C123 C122 H12F . . 110.900000 ?
C121 C122 H12F . . 110.900000 ?
H12E C122 H12F . . 108.900000 ?
C124 C123 C122 . . 103.6(5) ?
C124 C123 H12G . . 111.000000 ?
C122 C123 H12G . . 111.000000 ?
C124 C123 H12H . . 111.000000 ?
C122 C123 H12H . . 111.000000 ?
H12G C123 H12H . . 109.000000 ?
O4 C124 C123 . . 102.4(5) ?
O4 C124 H12I . . 111.300000 ?
C123 C124 H12I . . 111.300000 ?
O4 C124 H12J . . 111.300000 ?
C123 C124 H12J . . 111.300000 ?
H12I C124 H12J . . 109.200000 ?
C130 C125 C126 . . 113.9(7) ?
C130 C125 B2 . . 126.3(7) ?
C126 C125 B2 . . 119.9(6) ?
C127 C126 C125 . . 123.3(8) ?
C127 C126 H126 . . 118.300000 ?
C125 C126 H126 . . 118.300000 ?
C128 C127 C126 . . 119.2(9) ?
C128 C127 H127 . . 120.400000 ?
C126 C127 H127 . . 120.400000 ?
C127 C128 C129 . . 121.2(9) ?
C127 C128 H128 . . 119.400000 ?
C129 C128 H128 . . 119.400000 ?
C128 C129 C130 . . 118.2(8) ?
C128 C129 H129 . . 120.900000 ?
C130 C129 H129 . . 120.900000 ?
C125 C130 C129 . . 124.1(8) ?
C125 C130 H130 . . 117.900000 ?
C129 C130 H130 . . 117.900000 ?
C132 C131 C136 . . 114.7(7) ?
C132 C131 B2 . . 123.9(7) ?
C136 C131 B2 . . 121.4(6) ?
C131 C132 C133 . . 121.1(9) ?
C131 C132 H132 . . 119.500000 ?
C133 C132 H132 . . 119.500000 ?
C134 C133 C132 . . 121.4(9) ?
C134 C133 H133 . . 119.300000 ?
C132 C133 H133 . . 119.300000 ?
C135 C134 C133 . . 118.7(10) ?
C135 C134 H134 . . 120.700000 ?
C133 C134 H134 . . 120.700000 ?
C134 C135 C136 . . 119.9(11) ?
C134 C135 H135 . . 120.100000 ?
C136 C135 H135 . . 120.100000 ?
C135 C136 C131 . . 124.1(9) ?
C135 C136 H136 . . 117.900000 ?
C131 C136 H136 . . 117.900000 ?
C138 C137 C142 . . 114.8(7) ?
C138 C137 B2 . . 122.5(6) ?
C142 C137 B2 . . 122.6(6) ?
C139 C138 C137 . . 122.9(7) ?
C139 C138 H138 . . 118.600000 ?
C137 C138 H138 . . 118.600000 ?
C140 C139 C138 . . 120.4(7) ?
C140 C139 H139 . . 119.800000 ?
C138 C139 H139 . . 119.800000 ?
C141 C140 C139 . . 119.2(7) ?
C141 C140 H140 . . 120.400000 ?
C139 C140 H140 . . 120.400000 ?
C140 C141 C142 . . 119.2(7) ?
C140 C141 H141 . . 120.400000 ?
C142 C141 H141 . . 120.400000 ?
C137 C142 C141 . . 123.5(8) ?
C137 C142 H142 . . 118.300000 ?
C141 C142 H142 . . 118.300000 ?
C144 C143 C148 . . 115.6(6) ?
C144 C143 B2 . . 124.6(6) ?
C148 C143 B2 . . 119.8(6) ?
C145 C144 C143 . . 121.7(6) ?
C145 C144 H144 . . 119.200000 ?
C143 C144 H144 . . 119.200000 ?
C146 C145 C144 . . 121.4(7) ?
C146 C145 H145 . . 119.300000 ?
C144 C145 H145 . . 119.300000 ?
C147 C146 C145 . . 118.7(7) ?
C147 C146 H146 . . 120.600000 ?
C145 C146 H146 . . 120.600000 ?
C146 C147 C148 . . 120.5(7) ?
C146 C147 H147 . . 119.700000 ?
C148 C147 H147 . . 119.700000 ?
C147 C148 C143 . . 122.0(7) ?
C147 C148 H148 . . 119.000000 ?
C143 C148 H148 . . 119.000000 ?
C69 B1 C51 . . 110.5(6) ?
C69 B1 C57 . . 108.2(5) ?
C51 B1 C57 . . 111.9(5) ?
C69 B1 C63 . . 110.1(5) ?
C51 B1 C63 . . 106.8(5) ?
C57 B1 C63 . . 109.3(5) ?
C131 B2 C143 . . 110.3(5) ?
C131 B2 C125 . . 110.8(6) ?
C143 B2 C125 . . 107.3(5) ?
C131 B2 C137 . . 108.4(5) ?
C143 B2 C137 . . 109.2(5) ?
C125 B2 C137 . . 110.8(5) ?
C50 C49 C48 . . 115.5(8) ?
C50 C49 H49A . . 108.400000 ?
C48 C49 H49A . . 108.400000 ?
C50 C49 H49B . . 108.400000 ?
C48 C49 H49B . . 108.400000 ?
H49A C49 H49B . . 107.500000 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C82 H82C O4 . 0.98 2.67 3.124(8) 108.5 ?
C124 H12I N6 . 0.99 2.60 3.242(8) 122.7 ?



