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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Complex_2_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2389514'
loop_
_audit_author_name
_audit_author_address
'Yiwen Guan'
;Soochow university
China
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H65 N3 O2 P Sc'
_chemical_formula_sum            'C49 H65 N3 O2 P Sc'
_chemical_formula_weight         803.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.0487(8)
_cell_length_b                   18.0563(8)
_cell_length_c                   22.8495(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9096.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.256
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1343 before and 0.0912 after correction.
The Ratio of minimum to maximum transmission is 0.6883.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1527
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            86418
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.782
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                5350
_reflns_number_total             8024
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.143
_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)+(0.0130P)²+14.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1483
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C19(H19), C40(H40), C34(H34), C18(H18), C41(H41), C17(H17),
 C49(H49), C37(H37), C48(H48), C46(H46), C44(H44), C3(H3), C36(H36), C5(H5),
 C42(H42), C4(H4), C47(H47), C35(H35), C43(H43)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C24(H24A,H24B,
 H24C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C23(H23A,
 H23B,H23C), C32(H32A,H32B,H32C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C),
 C12(H12A,H12B,H12C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.39888(3) 0.08778(4) 0.33404(3) 0.0354(2) Uani 1 1 d . . . . .
P1 P 0.29579(5) 0.13679(6) 0.40381(5) 0.0433(3) Uani 1 1 d . . . . .
O1 O 0.47671(11) 0.10479(15) 0.36859(11) 0.0434(7) Uani 1 1 d . . . . .
O2 O 0.40919(11) 0.07059(14) 0.25071(11) 0.0400(7) Uani 1 1 d . . . . .
N3 N 0.37941(14) -0.02594(19) 0.37698(14) 0.0431(8) Uani 1 1 d . . . . .
N2 N 0.34900(14) 0.07996(18) 0.41976(14) 0.0411(8) Uani 1 1 d . . . . .
N1 N 0.31622(14) 0.16266(18) 0.33921(13) 0.0418(8) Uani 1 1 d . . . . .
C45 C 0.35110(17) 0.0043(2) 0.42357(18) 0.0415(10) Uani 1 1 d . . . . .
C15 C 0.41338(17) 0.0656(2) 0.19147(17) 0.0395(10) Uani 1 1 d . . . . .
C33 C 0.29623(18) 0.2048(2) 0.46241(18) 0.0462(11) Uani 1 1 d . . . . .
C20 C 0.38037(18) 0.0095(2) 0.16098(18) 0.0454(11) Uani 1 1 d . . . . .
C1 C 0.53574(18) 0.1236(2) 0.37729(17) 0.0440(11) Uani 1 1 d . . . . .
C29 C 0.2828(2) 0.2143(3) 0.29916(19) 0.0535(12) Uani 1 1 d . . . . .
C21 C 0.34490(19) -0.0517(3) 0.1915(2) 0.0527(12) Uani 1 1 d . . . . .
C6 C 0.58217(18) 0.0717(3) 0.36567(19) 0.0529(12) Uani 1 1 d . . . . .
C7 C 0.5014(2) 0.2457(3) 0.42626(19) 0.0550(12) Uani 1 1 d . . . . .
C16 C 0.45117(18) 0.1160(2) 0.16049(18) 0.0454(11) Uani 1 1 d . . . . .
C39 C 0.22280(18) 0.0907(2) 0.40682(19) 0.0487(11) Uani 1 1 d . . . . .
C2 C 0.54935(19) 0.1955(3) 0.39854(18) 0.0492(11) Uani 1 1 d . . . . .
C38 C 0.3011(2) 0.1803(3) 0.5193(2) 0.0702(15) Uani 1 1 d . . . . .
H38 H 0.300213 0.129701 0.526755 0.084 Uiso 1 1 calc R U . . .
C19 C 0.3853(2) 0.0082(3) 0.1005(2) 0.0628(13) Uani 1 1 d . . . . .
H19 H 0.363292 -0.027049 0.079688 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3081(2) -0.0998(3) 0.1488(2) 0.0756(16) Uani 1 1 d . . . . .
H22A H 0.279088 -0.069446 0.128623 0.113 Uiso 1 1 calc R U . . .
H22B H 0.287259 -0.137819 0.170165 0.113 Uiso 1 1 calc R U . . .
H22C H 0.335000 -0.122170 0.120850 0.113 Uiso 1 1 calc R U . . .
C31 C 0.3152(2) 0.2889(3) 0.2942(2) 0.0708(15) Uani 1 1 d . . . . .
H31A H 0.357327 0.280896 0.285924 0.106 Uiso 1 1 calc R U . . .
H31B H 0.311206 0.315423 0.330443 0.106 Uiso 1 1 calc R U . . .
H31C H 0.297241 0.317320 0.263188 0.106 Uiso 1 1 calc R U . . .
C40 C 0.1771(2) 0.1068(3) 0.4468(2) 0.0573(13) Uani 1 1 d . . . . .
H40 H 0.182925 0.144095 0.474280 0.069 Uiso 1 1 calc R U . . .
C34 C 0.2979(2) 0.2798(3) 0.4534(2) 0.0701(15) Uani 1 1 d . . . . .
H34 H 0.294268 0.298177 0.415497 0.084 Uiso 1 1 calc R U . . .
C11 C 0.5701(2) -0.0115(3) 0.3598(2) 0.0666(14) Uani 1 1 d . . . . .
C18 C 0.4211(2) 0.0565(3) 0.0702(2) 0.0739(16) Uani 1 1 d . . . . .
H18 H 0.423230 0.053949 0.029626 0.089 Uiso 1 1 calc R U . . .
C41 C 0.1232(2) 0.0682(3) 0.4461(2) 0.0671(15) Uani 1 1 d . . . . .
H41 H 0.092940 0.079723 0.472937 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4687(2) 0.2045(3) 0.47555(19) 0.0679(15) Uani 1 1 d . . . . .
H9A H 0.497706 0.189433 0.504590 0.102 Uiso 1 1 calc R U . . .
H9B H 0.448880 0.161516 0.459861 0.102 Uiso 1 1 calc R U . . .
H9C H 0.439174 0.236531 0.493110 0.102 Uiso 1 1 calc R U . . .
C17 C 0.4538(2) 0.1088(3) 0.0999(2) 0.0639(14) Uani 1 1 d . . . . .
H17 H 0.478657 0.140651 0.078830 0.077 Uiso 1 1 calc R U . . .
C49 C 0.3903(2) -0.0991(3) 0.3778(2) 0.0577(12) Uani 1 1 d . . . . .
H49 H 0.410721 -0.119801 0.346206 0.069 Uiso 1 1 calc R U . . .
C37 C 0.3074(3) 0.2287(3) 0.5652(2) 0.0781(16) Uani 1 1 d . . . . .
H37 H 0.309949 0.210667 0.603220 0.094 Uiso 1 1 calc R U . . .
C48 C 0.3732(2) -0.1446(3) 0.4223(2) 0.0592(13) Uani 1 1 d . . . . .
H48 H 0.381424 -0.195054 0.421198 0.071 Uiso 1 1 calc R U . . .
C46 C 0.3315(2) -0.0391(3) 0.4696(2) 0.0634(14) Uani 1 1 d . . . . .
H46 H 0.310488 -0.018040 0.500707 0.076 Uiso 1 1 calc R U . . .
C44 C 0.2123(2) 0.0343(3) 0.3674(2) 0.0654(14) Uani 1 1 d . . . . .
H44 H 0.242342 0.022139 0.340449 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4902(2) 0.1763(3) 0.18863(19) 0.0540(12) Uani 1 1 d . . . . .
C24 C 0.2982(2) -0.0233(3) 0.2361(2) 0.0712(15) Uani 1 1 d . . . . .
H24A H 0.268820 0.007099 0.216509 0.107 Uiso 1 1 calc R U . . .
H24B H 0.318470 0.005297 0.265598 0.107 Uiso 1 1 calc R U . . .
H24C H 0.278114 -0.064676 0.254055 0.107 Uiso 1 1 calc R U . . .
C3 C 0.6098(2) 0.2170(3) 0.3963(2) 0.0673(15) Uani 1 1 d . . . . .
H3 H 0.620287 0.264525 0.408388 0.081 Uiso 1 1 calc R U . . .
C36 C 0.3097(2) 0.3027(3) 0.5552(2) 0.0715(15) Uani 1 1 d . . . . .
H36 H 0.314716 0.335352 0.586312 0.086 Uiso 1 1 calc R U . . .
C13 C 0.5334(2) -0.0321(3) 0.3057(2) 0.0807(17) Uani 1 1 d . . . . .
H13A H 0.494622 -0.008036 0.307222 0.121 Uiso 1 1 calc R U . . .
H13B H 0.527735 -0.084793 0.304550 0.121 Uiso 1 1 calc R U . . .
H13C H 0.554767 -0.016445 0.271240 0.121 Uiso 1 1 calc R U . . .
C8 C 0.4559(2) 0.2752(3) 0.3814(2) 0.0713(15) Uani 1 1 d . . . . .
H8A H 0.433353 0.234679 0.365194 0.107 Uiso 1 1 calc R U . . .
H8B H 0.477280 0.300442 0.350707 0.107 Uiso 1 1 calc R U . . .
H8C H 0.428602 0.309089 0.400246 0.107 Uiso 1 1 calc R U . . .
C5 C 0.6413(2) 0.0988(3) 0.3638(2) 0.0690(15) Uani 1 1 d . . . . .
H5 H 0.672615 0.066905 0.353399 0.083 Uiso 1 1 calc R U . . .
C10 C 0.5305(3) 0.3145(3) 0.4548(2) 0.0851(18) Uani 1 1 d . . . . .
H10A H 0.550609 0.343433 0.425425 0.128 Uiso 1 1 calc R U . . .
H10B H 0.559359 0.299076 0.483797 0.128 Uiso 1 1 calc R U . . .
H10C H 0.499481 0.343895 0.473101 0.128 Uiso 1 1 calc R U . . .
C42 C 0.1139(2) 0.0134(3) 0.4064(2) 0.0694(15) Uani 1 1 d . . . . .
H42 H 0.077251 -0.012166 0.406004 0.083 Uiso 1 1 calc R U . . .
C4 C 0.6545(2) 0.1704(4) 0.3767(2) 0.0775(17) Uani 1 1 d . . . . .
H4 H 0.693962 0.187862 0.372196 0.093 Uiso 1 1 calc R U . . .
C23 C 0.3913(2) -0.1024(3) 0.2216(2) 0.0739(15) Uani 1 1 d . . . . .
H23A H 0.415318 -0.073803 0.248431 0.111 Uiso 1 1 calc R U . . .
H23B H 0.417305 -0.124237 0.192618 0.111 Uiso 1 1 calc R U . . .
H23C H 0.370451 -0.140743 0.242547 0.111 Uiso 1 1 calc R U . . .
C47 C 0.3434(2) -0.1133(3) 0.4689(2) 0.0688(15) Uani 1 1 d . . . . .
H47 H 0.331216 -0.142778 0.500105 0.083 Uiso 1 1 calc R U . . .
C32 C 0.2817(2) 0.1787(3) 0.2386(2) 0.0765(16) Uani 1 1 d . . . . .
H32A H 0.257842 0.134240 0.239831 0.115 Uiso 1 1 calc R U . . .
H32B H 0.322309 0.166899 0.226744 0.115 Uiso 1 1 calc R U . . .
H32C H 0.264125 0.212646 0.210995 0.115 Uiso 1 1 calc R U . . .
C35 C 0.3048(3) 0.3290(3) 0.4997(3) 0.0812(17) Uani 1 1 d . . . . .
H35 H 0.306067 0.379690 0.492718 0.097 Uiso 1 1 calc R U . . .
C43 C 0.1583(2) -0.0045(3) 0.3669(2) 0.0737(16) Uani 1 1 d . . . . .
H43 H 0.152121 -0.042366 0.340013 0.088 Uiso 1 1 calc R U . . .
C14 C 0.5375(2) -0.0378(3) 0.4152(2) 0.0884(18) Uani 1 1 d . . . . .
H14A H 0.529386 -0.089951 0.412222 0.133 Uiso 1 1 calc R U . . .
H14B H 0.499915 -0.011456 0.419352 0.133 Uiso 1 1 calc R U . . .
H14C H 0.562636 -0.028623 0.448679 0.133 Uiso 1 1 calc R U . . .
C30 C 0.2170(2) 0.2279(3) 0.3176(2) 0.0807(17) Uani 1 1 d . . . . .
H30A H 0.216168 0.248851 0.356202 0.121 Uiso 1 1 calc R U . . .
H30B H 0.195209 0.181888 0.317498 0.121 Uiso 1 1 calc R U . . .
H30C H 0.198236 0.261667 0.290588 0.121 Uiso 1 1 calc R U . . .
C12 C 0.6297(2) -0.0559(3) 0.3548(3) 0.114(2) Uani 1 1 d . . . . .
H12A H 0.650271 -0.042520 0.319315 0.172 Uiso 1 1 calc R U . . .
H12B H 0.620792 -0.107903 0.354365 0.172 Uiso 1 1 calc R U . . .
H12C H 0.655262 -0.044789 0.387731 0.172 Uiso 1 1 calc R U . . .
C28 C 0.4520(3) 0.2294(3) 0.2237(3) 0.104(2) Uani 1 1 d . . . . .
H28A H 0.428324 0.202294 0.251705 0.156 Uiso 1 1 calc R U . . .
H28B H 0.425504 0.256122 0.197943 0.156 Uiso 1 1 calc R U . . .
H28C H 0.477956 0.263667 0.243876 0.156 Uiso 1 1 calc R U . . .
C27 C 0.5273(3) 0.2216(3) 0.1451(2) 0.104(2) Uani 1 1 d . . . . .
H27A H 0.500538 0.245390 0.117835 0.157 Uiso 1 1 calc R U . . .
H27B H 0.554503 0.189465 0.124347 0.157 Uiso 1 1 calc R U . . .
H27C H 0.550223 0.258432 0.165818 0.157 Uiso 1 1 calc R U . . .
C26 C 0.5376(2) 0.1401(3) 0.2289(2) 0.0902(19) Uani 1 1 d . . . . .
H26A H 0.565229 0.111198 0.205866 0.135 Uiso 1 1 calc R U . . .
H26B H 0.517532 0.108631 0.256706 0.135 Uiso 1 1 calc R U . . .
H26C H 0.559639 0.177973 0.249382 0.135 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 P1 2.9139(13) . ?
Sc1 O1 1.914(3) . ?
Sc1 O2 1.942(3) . ?
Sc1 N3 2.316(3) . ?
Sc1 N2 2.251(3) . ?
Sc1 N1 2.272(3) . ?
Sc1 C45 2.751(4) . ?
P1 N2 1.601(3) . ?
P1 N1 1.612(3) . ?
P1 C33 1.817(4) . ?
P1 C39 1.813(4) . ?
O1 C1 1.360(4) . ?
O2 C15 1.360(4) . ?
N3 C45 1.349(5) . ?
N3 C49 1.342(5) . ?
N2 C45 1.370(5) . ?
N1 C29 1.500(5) . ?
C45 C46 1.381(6) . ?
C15 C20 1.428(5) . ?
C15 C16 1.422(5) . ?
C33 C38 1.377(6) . ?
C33 C34 1.370(6) . ?
C20 C21 1.523(6) . ?
C20 C19 1.387(6) . ?
C1 C6 1.413(6) . ?
C1 C2 1.418(6) . ?
C29 C31 1.529(6) . ?
C29 C32 1.526(6) . ?
C29 C30 1.531(6) . ?
C21 C22 1.537(6) . ?
C21 C24 1.537(6) . ?
C21 C23 1.536(6) . ?
C6 C11 1.532(6) . ?
C6 C5 1.393(6) . ?
C7 C2 1.530(6) . ?
C7 C9 1.531(6) . ?
C7 C8 1.529(6) . ?
C7 C10 1.543(6) . ?
C16 C17 1.391(6) . ?
C16 C25 1.529(6) . ?
C39 C40 1.391(5) . ?
C39 C44 1.379(6) . ?
C2 C3 1.390(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.371(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.365(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C41 1.378(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(6) . ?
C11 C13 1.523(7) . ?
C11 C14 1.531(7) . ?
C11 C12 1.544(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.367(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.358(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C17 H17 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.360(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.357(7) . ?
C48 H48 0.9300 . ?
C48 C47 1.372(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.365(6) . ?
C44 H44 0.9300 . ?
C44 C43 1.383(6) . ?
C25 C28 1.507(7) . ?
C25 C27 1.526(6) . ?
C25 C26 1.539(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.372(7) . ?
C36 H36 0.9300 . ?
C36 C35 1.359(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.358(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C42 H42 0.9300 . ?
C42 C43 1.369(6) . ?
C4 H4 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C47 H47 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C35 H35 0.9300 . ?
C43 H43 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
O1 Sc1 P1 115.15(9) . . ?
O1 Sc1 O2 108.96(11) . . ?
O1 Sc1 N3 97.69(12) . . ?
O1 Sc1 N2 95.12(11) . . ?
O1 Sc1 N1 127.03(12) . . ?
O1 Sc1 C45 97.16(11) . . ?
O2 Sc1 P1 132.54(8) . . ?
O2 Sc1 N3 107.18(11) . . ?
O2 Sc1 N2 154.19(12) . . ?
O2 Sc1 N1 103.88(11) . . ?
O2 Sc1 C45 133.33(12) . . ?
N3 Sc1 P1 83.86(8) . . ?
N3 Sc1 C45 29.32(11) . . ?
N2 Sc1 P1 33.05(8) . . ?
N2 Sc1 N3 59.01(12) . . ?
N2 Sc1 N1 66.44(11) . . ?
N2 Sc1 C45 29.70(11) . . ?
N1 Sc1 P1 33.41(8) . . ?
N1 Sc1 N3 110.92(12) . . ?
N1 Sc1 C45 88.87(12) . . ?
C45 Sc1 P1 57.38(9) . . ?
N2 P1 Sc1 50.07(11) . . ?
N2 P1 N1 100.92(16) . . ?
N2 P1 C33 105.16(19) . . ?
N2 P1 C39 110.36(19) . . ?
N1 P1 Sc1 50.90(11) . . ?
N1 P1 C33 118.5(2) . . ?
N1 P1 C39 114.56(19) . . ?
C33 P1 Sc1 127.18(14) . . ?
C39 P1 Sc1 125.02(14) . . ?
C39 P1 C33 106.68(19) . . ?
C1 O1 Sc1 163.5(3) . . ?
C15 O2 Sc1 173.9(2) . . ?
C45 N3 Sc1 93.5(3) . . ?
C49 N3 Sc1 147.7(3) . . ?
C49 N3 C45 118.0(4) . . ?
P1 N2 Sc1 96.88(15) . . ?
C45 N2 Sc1 95.8(2) . . ?
C45 N2 P1 132.7(3) . . ?
P1 N1 Sc1 95.69(15) . . ?
C29 N1 Sc1 137.1(3) . . ?
C29 N1 P1 127.0(3) . . ?
N3 C45 Sc1 57.2(2) . . ?
N3 C45 N2 111.6(4) . . ?
N3 C45 C46 121.1(4) . . ?
N2 C45 Sc1 54.48(19) . . ?
N2 C45 C46 127.1(4) . . ?
C46 C45 Sc1 175.7(3) . . ?
O2 C15 C20 119.9(4) . . ?
O2 C15 C16 119.6(3) . . ?
C16 C15 C20 120.6(4) . . ?
C38 C33 P1 118.6(4) . . ?
C34 C33 P1 123.8(4) . . ?
C34 C33 C38 117.3(4) . . ?
C15 C20 C21 123.6(4) . . ?
C19 C20 C15 117.3(4) . . ?
C19 C20 C21 118.9(4) . . ?
O1 C1 C6 120.0(4) . . ?
O1 C1 C2 118.8(4) . . ?
C6 C1 C2 121.2(4) . . ?
N1 C29 C31 111.3(4) . . ?
N1 C29 C32 107.5(4) . . ?
N1 C29 C30 113.5(4) . . ?
C31 C29 C30 108.7(4) . . ?
C32 C29 C31 108.1(4) . . ?
C32 C29 C30 107.6(4) . . ?
C20 C21 C22 113.0(4) . . ?
C20 C21 C24 113.9(4) . . ?
C20 C21 C23 107.2(4) . . ?
C22 C21 C24 104.8(4) . . ?
C23 C21 C22 107.4(4) . . ?
C23 C21 C24 110.4(4) . . ?
C1 C6 C11 122.8(4) . . ?
C5 C6 C1 116.8(5) . . ?
C5 C6 C11 120.3(4) . . ?
C2 C7 C9 109.9(4) . . ?
C2 C7 C10 111.4(4) . . ?
C9 C7 C10 106.0(4) . . ?
C8 C7 C2 112.5(4) . . ?
C8 C7 C9 110.7(4) . . ?
C8 C7 C10 106.0(4) . . ?
C15 C16 C25 125.1(4) . . ?
C17 C16 C15 117.4(4) . . ?
C17 C16 C25 117.5(4) . . ?
C40 C39 P1 124.9(4) . . ?
C44 C39 P1 117.5(3) . . ?
C44 C39 C40 117.5(4) . . ?
C1 C2 C7 122.5(4) . . ?
C3 C2 C1 116.5(4) . . ?
C3 C2 C7 120.8(4) . . ?
C33 C38 H38 119.2 . . ?
C37 C38 C33 121.7(5) . . ?
C37 C38 H38 119.2 . . ?
C20 C19 H19 118.7 . . ?
C18 C19 C20 122.6(4) . . ?
C18 C19 H19 118.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(5) . . ?
C41 C40 H40 119.6 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.3(5) . . ?
C35 C34 H34 119.4 . . ?
C6 C11 C12 111.6(4) . . ?
C13 C11 C6 113.7(4) . . ?
C13 C11 C14 110.2(4) . . ?
C13 C11 C12 105.4(4) . . ?
C14 C11 C6 108.3(4) . . ?
C14 C11 C12 107.5(5) . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.7(4) . . ?
C17 C18 H18 120.2 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.5(5) . . ?
C42 C41 H41 119.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.4(5) . . ?
C18 C17 H17 118.8 . . ?
N3 C49 H49 118.1 . . ?
N3 C49 C48 123.7(4) . . ?
C48 C49 H49 118.1 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.2(5) . . ?
C36 C37 H37 119.9 . . ?
C49 C48 H48 121.2 . . ?
C49 C48 C47 117.6(5) . . ?
C47 C48 H48 121.2 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(5) . . ?
C47 C46 H46 120.4 . . ?
C39 C44 H44 119.2 . . ?
C39 C44 C43 121.6(4) . . ?
C43 C44 H44 119.2 . . ?
C16 C25 C26 109.4(4) . . ?
C28 C25 C16 111.3(4) . . ?
C28 C25 C27 107.7(4) . . ?
C28 C25 C26 109.3(4) . . ?
C27 C25 C16 114.2(4) . . ?
C27 C25 C26 104.6(4) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(5) . . ?
C4 C3 H3 119.0 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.8(5) . . ?
C35 C36 H36 120.1 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.0 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 H47 119.8 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C44 C43 H43 120.3 . . ?
C42 C43 C44 119.5(5) . . ?
C42 C43 H43 120.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 P1 N2 C45 -104.5(4) . . . . ?
Sc1 P1 N1 C29 174.9(4) . . . . ?
Sc1 P1 C33 C38 -95.6(4) . . . . ?
Sc1 P1 C33 C34 77.8(4) . . . . ?
Sc1 P1 C39 C40 169.2(3) . . . . ?
Sc1 P1 C39 C44 -9.3(5) . . . . ?
Sc1 O1 C1 C6 -86.8(10) . . . . ?
Sc1 O1 C1 C2 93.8(10) . . . . ?
Sc1 N3 C45 N2 0.6(3) . . . . ?
Sc1 N3 C45 C46 -175.4(4) . . . . ?
Sc1 N3 C49 C48 167.6(4) . . . . ?
Sc1 N2 C45 N3 -0.7(3) . . . . ?
Sc1 N2 C45 C46 175.1(4) . . . . ?
Sc1 N1 C29 C31 -79.1(5) . . . . ?
Sc1 N1 C29 C32 39.1(6) . . . . ?
Sc1 N1 C29 C30 157.9(3) . . . . ?
P1 N2 C45 Sc1 104.9(4) . . . . ?
P1 N2 C45 N3 104.3(4) . . . . ?
P1 N2 C45 C46 -80.0(6) . . . . ?
P1 N1 C29 C31 108.4(4) . . . . ?
P1 N1 C29 C32 -133.4(4) . . . . ?
P1 N1 C29 C30 -14.6(6) . . . . ?
P1 C33 C38 C37 173.9(4) . . . . ?
P1 C33 C34 C35 -172.9(4) . . . . ?
P1 C39 C40 C41 -179.3(4) . . . . ?
P1 C39 C44 C43 179.2(4) . . . . ?
O1 C1 C6 C11 -17.4(6) . . . . ?
O1 C1 C6 C5 167.1(4) . . . . ?
O1 C1 C2 C7 15.6(6) . . . . ?
O1 C1 C2 C3 -168.2(4) . . . . ?
O2 C15 C20 C21 -6.7(6) . . . . ?
O2 C15 C20 C19 178.5(4) . . . . ?
O2 C15 C16 C17 -179.8(4) . . . . ?
O2 C15 C16 C25 1.6(6) . . . . ?
N3 C45 C46 C47 2.8(7) . . . . ?
N3 C49 C48 C47 -0.3(7) . . . . ?
N2 P1 N1 Sc1 2.33(18) . . . . ?
N2 P1 N1 C29 177.2(3) . . . . ?
N2 P1 C33 C38 -44.6(4) . . . . ?
N2 P1 C33 C34 128.8(4) . . . . ?
N2 P1 C39 C40 114.3(4) . . . . ?
N2 P1 C39 C44 -64.1(4) . . . . ?
N2 C45 C46 C47 -172.6(4) . . . . ?
N1 P1 N2 Sc1 -2.36(18) . . . . ?
N1 P1 N2 C45 -106.9(4) . . . . ?
N1 P1 C33 C38 -156.3(4) . . . . ?
N1 P1 C33 C34 17.1(5) . . . . ?
N1 P1 C39 C40 -132.6(4) . . . . ?
N1 P1 C39 C44 48.9(4) . . . . ?
C45 N3 C49 C48 1.6(7) . . . . ?
C45 C46 C47 C48 -1.5(8) . . . . ?
C15 C20 C21 C22 173.9(4) . . . . ?
C15 C20 C21 C24 54.5(6) . . . . ?
C15 C20 C21 C23 -67.9(5) . . . . ?
C15 C20 C19 C18 1.7(7) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C15 C16 C25 C28 -58.9(6) . . . . ?
C15 C16 C25 C27 178.9(5) . . . . ?
C15 C16 C25 C26 62.0(6) . . . . ?
C33 P1 N2 Sc1 -126.13(17) . . . . ?
C33 P1 N2 C45 129.4(4) . . . . ?
C33 P1 N1 Sc1 116.41(18) . . . . ?
C33 P1 N1 C29 -68.7(4) . . . . ?
C33 P1 C39 C40 0.6(5) . . . . ?
C33 P1 C39 C44 -177.9(4) . . . . ?
C33 C38 C37 C36 -1.0(8) . . . . ?
C33 C34 C35 C36 -0.4(8) . . . . ?
C20 C15 C16 C17 0.8(6) . . . . ?
C20 C15 C16 C25 -177.8(4) . . . . ?
C20 C19 C18 C17 0.0(8) . . . . ?
C1 C6 C11 C13 68.0(6) . . . . ?
C1 C6 C11 C14 -54.8(6) . . . . ?
C1 C6 C11 C12 -172.9(5) . . . . ?
C1 C6 C5 C4 4.7(7) . . . . ?
C1 C2 C3 C4 -2.5(7) . . . . ?
C21 C20 C19 C18 -173.3(5) . . . . ?
C6 C1 C2 C7 -163.9(4) . . . . ?
C6 C1 C2 C3 12.3(6) . . . . ?
C6 C5 C4 C3 4.8(8) . . . . ?
C7 C2 C3 C4 173.8(4) . . . . ?
C16 C15 C20 C21 172.7(4) . . . . ?
C16 C15 C20 C19 -2.1(6) . . . . ?
C39 P1 N2 Sc1 119.18(18) . . . . ?
C39 P1 N2 C45 14.7(4) . . . . ?
C39 P1 N1 Sc1 -116.20(18) . . . . ?
C39 P1 N1 C29 58.7(4) . . . . ?
C39 P1 C33 C38 72.6(4) . . . . ?
C39 P1 C33 C34 -113.9(4) . . . . ?
C39 C40 C41 C42 0.3(8) . . . . ?
C39 C44 C43 C42 0.1(8) . . . . ?
C2 C1 C6 C11 162.1(4) . . . . ?
C2 C1 C6 C5 -13.4(6) . . . . ?
C2 C3 C4 C5 -6.0(8) . . . . ?
C38 C33 C34 C35 0.6(8) . . . . ?
C38 C37 C36 C35 1.2(9) . . . . ?
C19 C20 C21 C22 -11.4(6) . . . . ?
C19 C20 C21 C24 -130.9(4) . . . . ?
C19 C20 C21 C23 106.8(5) . . . . ?
C19 C18 C17 C16 -1.4(8) . . . . ?
C40 C39 C44 C43 0.6(7) . . . . ?
C40 C41 C42 C43 0.5(8) . . . . ?
C34 C33 C38 C37 0.1(8) . . . . ?
C11 C6 C5 C4 -170.9(5) . . . . ?
C41 C42 C43 C44 -0.7(8) . . . . ?
C9 C7 C2 C1 53.0(5) . . . . ?
C9 C7 C2 C3 -123.1(4) . . . . ?
C17 C16 C25 C28 122.5(5) . . . . ?
C17 C16 C25 C27 0.3(7) . . . . ?
C17 C16 C25 C26 -116.6(5) . . . . ?
C49 N3 C45 Sc1 172.6(4) . . . . ?
C49 N3 C45 N2 173.2(4) . . . . ?
C49 N3 C45 C46 -2.8(6) . . . . ?
C49 C48 C47 C46 0.3(8) . . . . ?
C37 C36 C35 C34 -0.5(9) . . . . ?
C44 C39 C40 C41 -0.8(7) . . . . ?
C25 C16 C17 C18 179.7(5) . . . . ?
C8 C7 C2 C1 -70.9(5) . . . . ?
C8 C7 C2 C3 113.1(5) . . . . ?
C5 C6 C11 C13 -116.7(5) . . . . ?
C5 C6 C11 C14 120.5(5) . . . . ?
C5 C6 C11 C12 2.4(7) . . . . ?
C10 C7 C2 C1 170.2(4) . . . . ?
C10 C7 C2 C3 -5.8(6) . . . . ?

_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_Complex_5_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2389517'
loop_
_audit_author_name
_audit_author_address
'Yiwen Guan'
;Soochow university
China
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H67 N O2 P Sc'
_chemical_formula_sum            'C52 H67 N O2 P Sc'
_chemical_formula_weight         813.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3700 1.2039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.923(3)
_cell_length_b                   10.2466(5)
_cell_length_c                   22.4660(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.649(5)
_cell_angle_gamma                90
_cell_volume                     9541.0(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      53.85
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60208
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.160
_diffrn_reflns_theta_min         3.462
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5507
_reflns_number_total             8780
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 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         0.322
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+10.3221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1493
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C40(H40), C3(H3), C17(H17), C5(H5), C34(H34), C41(H41), C48(H48),
 C37(H37), C42(H42), C4(H4), C44(H44), C52(H52), C19(H19), C49(H49), C18(H18),
 C35(H35), C50(H50), C36(H36), C43(H43), C51(H51)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C), C10(H10A,H10B,
 H10C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C),
 C27(H27A,H27B,H27C), C12(H12A,H12B,H12C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.36645(2) 0.74258(5) 0.77927(2) 0.02536(16) Uani 1 1 d . . . . .
P1 P 0.38455(2) 0.68194(8) 0.64666(3) 0.0280(2) Uani 1 1 d . . . . .
O2 O 0.40203(4) 0.82339(19) 0.83139(8) 0.0275(5) Uani 1 1 d . . . . .
O1 O 0.32764(5) 0.72180(19) 0.81563(8) 0.0285(5) Uani 1 1 d . . . . .
N1 N 0.36487(6) 0.7814(2) 0.68343(9) 0.0265(6) Uani 1 1 d . . . . .
C1 C 0.30107(7) 0.6950(3) 0.84141(12) 0.0293(7) Uani 1 1 d . . . . .
C15 C 0.42244(7) 0.8629(3) 0.88121(12) 0.0270(7) Uani 1 1 d . . . . .
C7 C 0.28952(7) 0.4882(3) 0.77359(12) 0.0293(7) Uani 1 1 d . . . . .
C45 C 0.38645(7) 0.5530(3) 0.75065(13) 0.0284(7) Uani 1 1 d . . . . .
C2 C 0.28141(7) 0.5850(3) 0.82176(12) 0.0284(7) Uani 1 1 d . . . . .
C29 C 0.34472(7) 0.8925(3) 0.65480(12) 0.0299(7) Uani 1 1 d . . . . .
C16 C 0.43553(7) 0.7690(3) 0.92474(12) 0.0277(7) Uani 1 1 d . . . . .
C47 C 0.41740(7) 0.4443(3) 0.67512(12) 0.0305(7) Uani 1 1 d . . . . .
C46 C 0.39547(7) 0.5459(3) 0.69565(12) 0.0298(7) Uani 1 1 d . . . . .
C39 C 0.42240(7) 0.7438(3) 0.62879(12) 0.0303(7) Uani 1 1 d . . . . .
C20 C 0.43073(7) 0.9963(3) 0.88962(13) 0.0299(7) Uani 1 1 d . . . . .
C6 C 0.29289(7) 0.7767(3) 0.88836(12) 0.0316(7) Uani 1 1 d . . . . .
C33 C 0.36169(7) 0.6230(3) 0.57727(12) 0.0308(7) Uani 1 1 d . . . . .
C38 C 0.36315(7) 0.6795(3) 0.52112(12) 0.0345(8) Uani 1 1 d . . . . .
H38 H 0.378295 0.746853 0.517375 0.041 Uiso 1 1 calc R U . . .
C40 C 0.43768(7) 0.6952(3) 0.58262(12) 0.0344(8) Uani 1 1 d . . . . .
H40 H 0.427174 0.631553 0.555803 0.041 Uiso 1 1 calc R U . . .
C21 C 0.43339(7) 0.6214(3) 0.91324(12) 0.0302(7) Uani 1 1 d . . . . .
C22 C 0.39860(7) 0.5718(3) 0.90896(13) 0.0341(8) Uani 1 1 d . . . . .
H22A H 0.384617 0.621778 0.878261 0.051 Uiso 1 1 calc R U . . .
H22B H 0.391175 0.582639 0.947992 0.051 Uiso 1 1 calc R U . . .
H22C H 0.397787 0.479182 0.897896 0.051 Uiso 1 1 calc R U . . .
C9 C 0.29183(7) 0.5587(3) 0.71396(12) 0.0342(8) Uani 1 1 d . . . . .
H9A H 0.272207 0.610142 0.701899 0.051 Uiso 1 1 calc R U . . .
H9B H 0.294134 0.494244 0.682680 0.051 Uiso 1 1 calc R U . . .
H9C H 0.310616 0.616819 0.719308 0.051 Uiso 1 1 calc R U . . .
C3 C 0.25391(7) 0.5638(3) 0.84830(13) 0.0368(8) Uani 1 1 d . . . . .
H3 H 0.240376 0.491828 0.835089 0.044 Uiso 1 1 calc R U . . .
C11 C 0.31261(7) 0.8976(3) 0.91235(12) 0.0345(8) Uani 1 1 d . . . . .
C17 C 0.45258(8) 0.8141(3) 0.97876(13) 0.0380(8) Uani 1 1 d . . . . .
H17 H 0.460641 0.752702 1.008997 0.046 Uiso 1 1 calc R U . . .
C5 C 0.26492(8) 0.7475(3) 0.91261(14) 0.0393(8) Uani 1 1 d . . . . .
H5 H 0.259095 0.801517 0.943618 0.047 Uiso 1 1 calc R U . . .
C34 C 0.33891(8) 0.5255(3) 0.58156(13) 0.0365(8) Uani 1 1 d . . . . .
H34 H 0.337374 0.487505 0.619608 0.044 Uiso 1 1 calc R U . . .
C24 C 0.44870(7) 0.5924(3) 0.85632(12) 0.0327(7) Uani 1 1 d . . . . .
H24A H 0.446082 0.499625 0.846181 0.049 Uiso 1 1 calc R U . . .
H24B H 0.471715 0.614116 0.863916 0.049 Uiso 1 1 calc R U . . .
H24C H 0.438007 0.645113 0.822720 0.049 Uiso 1 1 calc R U . . .
C10 C 0.32108(7) 0.4164(3) 0.79708(13) 0.0367(8) Uani 1 1 d . . . . .
H10A H 0.337900 0.480300 0.811385 0.055 Uiso 1 1 calc R U . . .
H10B H 0.327819 0.364517 0.764515 0.055 Uiso 1 1 calc R U . . .
H10C H 0.317660 0.358755 0.830337 0.055 Uiso 1 1 calc R U . . .
C41 C 0.46801(7) 0.7389(3) 0.57556(14) 0.0373(8) Uani 1 1 d . . . . .
H41 H 0.478099 0.705540 0.543599 0.045 Uiso 1 1 calc R U . . .
C8 C 0.26367(8) 0.3819(3) 0.75913(14) 0.0390(8) Uani 1 1 d . . . . .
H8A H 0.262052 0.331358 0.795591 0.058 Uiso 1 1 calc R U . . .
H8B H 0.269659 0.323802 0.727973 0.058 Uiso 1 1 calc R U . . .
H8C H 0.242816 0.422760 0.744619 0.058 Uiso 1 1 calc R U . . .
C48 C 0.40588(8) 0.3402(3) 0.63816(14) 0.0400(8) Uani 1 1 d . . . . .
H48 H 0.383366 0.331889 0.624843 0.048 Uiso 1 1 calc R U . . .
C14 C 0.31002(8) 1.0014(3) 0.86272(14) 0.0423(9) Uani 1 1 d . . . . .
H14A H 0.322484 1.078643 0.877781 0.063 Uiso 1 1 calc R U . . .
H14B H 0.287343 1.025768 0.850897 0.063 Uiso 1 1 calc R U . . .
H14C H 0.318571 0.966260 0.827746 0.063 Uiso 1 1 calc R U . . .
C30 C 0.36375(8) 0.9840(3) 0.61951(14) 0.0384(8) Uani 1 1 d . . . . .
H30A H 0.382246 1.019574 0.646511 0.058 Uiso 1 1 calc R U . . .
H30B H 0.349778 1.055632 0.602529 0.058 Uiso 1 1 calc R U . . .
H30C H 0.371446 0.935480 0.586857 0.058 Uiso 1 1 calc R U . . .
C37 C 0.34234(8) 0.6369(4) 0.47070(13) 0.0402(8) Uani 1 1 d . . . . .
H37 H 0.343388 0.675535 0.432605 0.048 Uiso 1 1 calc R U . . .
C31 C 0.31412(7) 0.8454(3) 0.61488(12) 0.0326(7) Uani 1 1 d . . . . .
H31A H 0.319948 0.801497 0.579280 0.049 Uiso 1 1 calc R U . . .
H31B H 0.300207 0.920313 0.602221 0.049 Uiso 1 1 calc R U . . .
H31C H 0.302579 0.784188 0.637534 0.049 Uiso 1 1 calc R U . . .
C32 C 0.33449(8) 0.9675(3) 0.70804(13) 0.0373(8) Uani 1 1 d . . . . .
H32A H 0.320977 0.911352 0.729230 0.056 Uiso 1 1 calc R U . . .
H32B H 0.322249 1.045355 0.693073 0.056 Uiso 1 1 calc R U . . .
H32C H 0.353737 0.993818 0.735781 0.056 Uiso 1 1 calc R U . . .
C42 C 0.48388(8) 0.8303(3) 0.61428(14) 0.0380(8) Uani 1 1 d . . . . .
H42 H 0.504681 0.860211 0.608721 0.046 Uiso 1 1 calc R U . . .
C4 C 0.24560(8) 0.6432(4) 0.89306(14) 0.0435(9) Uani 1 1 d . . . . .
H4 H 0.226656 0.625971 0.910224 0.052 Uiso 1 1 calc R U . . .
C44 C 0.43865(8) 0.8353(3) 0.66781(14) 0.0418(9) Uani 1 1 d . . . . .
H44 H 0.428643 0.869333 0.699727 0.050 Uiso 1 1 calc R U . . .
C25 C 0.42124(8) 1.1019(3) 0.84153(14) 0.0347(8) Uani 1 1 d . . . . .
C52 C 0.45036(8) 0.4527(4) 0.69360(14) 0.0435(9) Uani 1 1 d . . . . .
H52 H 0.458758 0.522636 0.718973 0.052 Uiso 1 1 calc R U . . .
C19 C 0.44785(8) 1.0336(3) 0.94513(13) 0.0401(8) Uani 1 1 d . . . . .
H19 H 0.452584 1.123403 0.952329 0.048 Uiso 1 1 calc R U . . .
C13 C 0.34772(8) 0.8621(3) 0.93564(14) 0.0424(9) Uani 1 1 d . . . . .
H13A H 0.357640 0.823837 0.902884 0.064 Uiso 1 1 calc R U . . .
H13B H 0.348432 0.798916 0.968538 0.064 Uiso 1 1 calc R U . . .
H13C H 0.359586 0.940984 0.950404 0.064 Uiso 1 1 calc R U . . .
C49 C 0.42693(9) 0.2486(3) 0.62064(16) 0.0444(9) Uani 1 1 d . . . . .
H49 H 0.418739 0.178370 0.595256 0.053 Uiso 1 1 calc R U . . .
C18 C 0.45810(9) 0.9447(4) 0.98972(14) 0.0475(9) Uani 1 1 d . . . . .
H18 H 0.468883 0.973238 1.027719 0.057 Uiso 1 1 calc R U . . .
C35 C 0.31845(8) 0.4833(4) 0.53070(15) 0.0460(9) Uani 1 1 d . . . . .
H35 H 0.303206 0.416024 0.533890 0.055 Uiso 1 1 calc R U . . .
C50 C 0.45957(9) 0.2586(3) 0.63967(14) 0.0427(9) Uani 1 1 d . . . . .
H50 H 0.473877 0.194983 0.627889 0.051 Uiso 1 1 calc R U . . .
C23 C 0.45306(8) 0.5437(3) 0.96477(14) 0.0414(8) Uani 1 1 d . . . . .
H23A H 0.444739 0.561603 1.002448 0.062 Uiso 1 1 calc R U . . .
H23B H 0.475768 0.569881 0.968929 0.062 Uiso 1 1 calc R U . . .
H23C H 0.451191 0.450210 0.955768 0.062 Uiso 1 1 calc R U . . .
C27 C 0.42723(9) 1.0592(3) 0.77938(14) 0.0448(9) Uani 1 1 d . . . . .
H27A H 0.413842 0.982957 0.766549 0.067 Uiso 1 1 calc R U . . .
H27B H 0.450042 1.036550 0.780817 0.067 Uiso 1 1 calc R U . . .
H27C H 0.421670 1.130686 0.750694 0.067 Uiso 1 1 calc R U . . .
C36 C 0.32039(9) 0.5399(4) 0.47533(14) 0.0463(9) Uani 1 1 d . . . . .
H36 H 0.306447 0.511269 0.440489 0.056 Uiso 1 1 calc R U . . .
C43 C 0.46958(8) 0.8778(3) 0.66070(15) 0.0436(9) Uani 1 1 d . . . . .
H43 H 0.480601 0.939451 0.687993 0.052 Uiso 1 1 calc R U . . .
C12 C 0.29950(9) 0.9621(4) 0.96568(14) 0.0505(10) Uani 1 1 d . . . . .
H12A H 0.313383 1.035582 0.980635 0.076 Uiso 1 1 calc R U . . .
H12B H 0.299245 0.897963 0.997979 0.076 Uiso 1 1 calc R U . . .
H12C H 0.277520 0.993682 0.952360 0.076 Uiso 1 1 calc R U . . .
C51 C 0.47134(9) 0.3610(4) 0.67578(15) 0.0510(10) Uani 1 1 d . . . . .
H51 H 0.493899 0.369113 0.688604 0.061 Uiso 1 1 calc R U . . .
C26 C 0.38545(9) 1.1357(4) 0.83980(16) 0.0543(10) Uani 1 1 d . . . . .
H26A H 0.378753 1.197563 0.807046 0.081 Uiso 1 1 calc R U . . .
H26B H 0.382247 1.175026 0.878219 0.081 Uiso 1 1 calc R U . . .
H26C H 0.372489 1.055967 0.833037 0.081 Uiso 1 1 calc R U . . .
C28 C 0.44041(10) 1.2282(3) 0.85576(17) 0.0582(11) Uani 1 1 d . . . . .
H28A H 0.463553 1.208812 0.861109 0.087 Uiso 1 1 calc R U . . .
H28B H 0.434882 1.266628 0.892828 0.087 Uiso 1 1 calc R U . . .
H28C H 0.435053 1.289938 0.822441 0.087 Uiso 1 1 calc R U . . .
H45 H 0.3950(7) 0.473(3) 0.7791(12) 0.033(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O2 1.9381(19) . ?
Sc1 O1 1.9392(19) . ?
Sc1 N1 2.181(2) . ?
Sc1 C45 2.248(3) . ?
P1 N1 1.614(2) . ?
P1 C46 1.792(3) . ?
P1 C39 1.809(3) . ?
P1 C33 1.807(3) . ?
O2 C15 1.364(3) . ?
O1 C1 1.358(3) . ?
N1 C29 1.503(4) . ?
C1 C2 1.427(4) . ?
C1 C6 1.428(4) . ?
C15 C16 1.422(4) . ?
C15 C20 1.416(4) . ?
C7 C2 1.543(4) . ?
C7 C9 1.538(4) . ?
C7 C10 1.536(4) . ?
C7 C8 1.536(4) . ?
C45 C46 1.347(4) . ?
C45 H45 1.07(3) . ?
C2 C3 1.392(4) . ?
C29 C30 1.528(4) . ?
C29 C31 1.529(4) . ?
C29 C32 1.536(4) . ?
C16 C21 1.535(4) . ?
C16 C17 1.391(4) . ?
C47 C46 1.507(4) . ?
C47 C48 1.393(4) . ?
C47 C52 1.384(4) . ?
C39 C40 1.391(4) . ?
C39 C44 1.390(4) . ?
C20 C25 1.539(4) . ?
C20 C19 1.396(4) . ?
C6 C11 1.541(4) . ?
C6 C5 1.398(4) . ?
C33 C38 1.398(4) . ?
C33 C34 1.396(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.392(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C21 C22 1.534(4) . ?
C21 C24 1.543(4) . ?
C21 C23 1.538(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.379(4) . ?
C11 C14 1.533(4) . ?
C11 C13 1.530(4) . ?
C11 C12 1.540(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.372(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.380(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.385(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.369(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.368(4) . ?
C4 H4 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.400(4) . ?
C25 C27 1.520(4) . ?
C25 C26 1.535(5) . ?
C25 C28 1.531(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.374(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.375(5) . ?
C18 H18 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C36 H36 0.9500 . ?
C43 H43 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C51 H51 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
O2 Sc1 O1 114.25(8) . . ?
O2 Sc1 N1 115.16(9) . . ?
O2 Sc1 C45 104.82(9) . . ?
O1 Sc1 N1 122.21(8) . . ?
O1 Sc1 C45 113.47(10) . . ?
N1 Sc1 C45 80.35(10) . . ?
N1 P1 C46 106.24(13) . . ?
N1 P1 C39 115.16(14) . . ?
N1 P1 C33 114.02(13) . . ?
C46 P1 C39 104.91(14) . . ?
C46 P1 C33 108.86(14) . . ?
C33 P1 C39 107.14(14) . . ?
C15 O2 Sc1 162.43(18) . . ?
C1 O1 Sc1 174.6(2) . . ?
P1 N1 Sc1 116.63(12) . . ?
C29 N1 Sc1 119.49(17) . . ?
C29 N1 P1 123.81(17) . . ?
O1 C1 C2 120.0(3) . . ?
O1 C1 C6 120.0(3) . . ?
C2 C1 C6 120.0(3) . . ?
O2 C15 C16 119.5(3) . . ?
O2 C15 C20 120.5(3) . . ?
C20 C15 C16 120.0(3) . . ?
C9 C7 C2 111.0(2) . . ?
C10 C7 C2 109.6(2) . . ?
C10 C7 C9 111.1(2) . . ?
C10 C7 C8 106.1(3) . . ?
C8 C7 C2 112.4(2) . . ?
C8 C7 C9 106.5(2) . . ?
Sc1 C45 H45 126.9(15) . . ?
C46 C45 Sc1 118.5(2) . . ?
C46 C45 H45 113.0(15) . . ?
C1 C2 C7 123.2(3) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C7 118.9(3) . . ?
N1 C29 C30 112.5(2) . . ?
N1 C29 C31 112.3(2) . . ?
N1 C29 C32 104.5(2) . . ?
C30 C29 C31 110.3(2) . . ?
C30 C29 C32 109.0(3) . . ?
C31 C29 C32 107.9(2) . . ?
C15 C16 C21 123.0(2) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C21 118.9(3) . . ?
C48 C47 C46 122.6(3) . . ?
C52 C47 C46 119.5(3) . . ?
C52 C47 C48 117.9(3) . . ?
C45 C46 P1 116.1(2) . . ?
C45 C46 C47 125.9(3) . . ?
C47 C46 P1 117.4(2) . . ?
C40 C39 P1 123.9(2) . . ?
C44 C39 P1 117.4(2) . . ?
C44 C39 C40 118.4(3) . . ?
C15 C20 C25 123.6(2) . . ?
C19 C20 C15 117.8(3) . . ?
C19 C20 C25 118.6(3) . . ?
C1 C6 C11 123.6(3) . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 C11 118.2(3) . . ?
C38 C33 P1 123.4(3) . . ?
C34 C33 P1 117.3(2) . . ?
C34 C33 C38 118.8(3) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C16 C21 C24 107.9(2) . . ?
C16 C21 C23 111.8(2) . . ?
C22 C21 C16 111.6(3) . . ?
C22 C21 C24 113.2(2) . . ?
C22 C21 C23 105.8(2) . . ?
C23 C21 C24 106.4(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C14 C11 C6 109.1(2) . . ?
C14 C11 C12 105.9(3) . . ?
C13 C11 C6 111.5(3) . . ?
C13 C11 C14 111.9(3) . . ?
C13 C11 C12 105.9(2) . . ?
C12 C11 C6 112.4(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C39 C44 H44 119.6 . . ?
C39 C44 C43 120.9(3) . . ?
C43 C44 H44 119.6 . . ?
C27 C25 C20 112.4(3) . . ?
C27 C25 C26 109.7(3) . . ?
C27 C25 C28 106.3(3) . . ?
C26 C25 C20 109.0(3) . . ?
C28 C25 C20 112.1(2) . . ?
C28 C25 C26 107.2(3) . . ?
C47 C52 H52 119.4 . . ?
C47 C52 C51 121.3(3) . . ?
C51 C52 H52 119.4 . . ?
C20 C19 H19 118.9 . . ?
C18 C19 C20 122.2(3) . . ?
C18 C19 H19 118.9 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(3) . . ?
C51 C50 H50 120.2 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 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 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C43 C44 119.7(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.1(3) . . ?
C50 C51 H51 120.0 . . ?
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 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 O2 C15 C16 52.2(7) . . . . ?
Sc1 O2 C15 C20 -128.1(5) . . . . ?
Sc1 N1 C29 C30 128.0(2) . . . . ?
Sc1 N1 C29 C31 -106.8(2) . . . . ?
Sc1 N1 C29 C32 9.9(3) . . . . ?
Sc1 C45 C46 P1 -9.5(3) . . . . ?
Sc1 C45 C46 C47 161.8(2) . . . . ?
P1 N1 C29 C30 -55.2(3) . . . . ?
P1 N1 C29 C31 70.0(3) . . . . ?
P1 N1 C29 C32 -173.3(2) . . . . ?
P1 C39 C40 C41 -173.6(2) . . . . ?
P1 C39 C44 C43 173.3(3) . . . . ?
P1 C33 C38 C37 -173.4(2) . . . . ?
P1 C33 C34 C35 174.3(3) . . . . ?
O2 C15 C16 C21 12.4(4) . . . . ?
O2 C15 C16 C17 -171.2(3) . . . . ?
O2 C15 C20 C25 -7.6(4) . . . . ?
O2 C15 C20 C19 171.0(3) . . . . ?
O1 C1 C2 C7 2.9(4) . . . . ?
O1 C1 C2 C3 -178.2(3) . . . . ?
O1 C1 C6 C11 0.4(4) . . . . ?
O1 C1 C6 C5 178.5(3) . . . . ?
N1 P1 C46 C45 -1.3(3) . . . . ?
N1 P1 C46 C47 -173.4(2) . . . . ?
N1 P1 C39 C40 -158.5(2) . . . . ?
N1 P1 C39 C44 28.9(3) . . . . ?
N1 P1 C33 C38 95.4(3) . . . . ?
N1 P1 C33 C34 -77.3(3) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C1 C6 C11 C14 66.5(4) . . . . ?
C1 C6 C11 C13 -57.6(4) . . . . ?
C1 C6 C11 C12 -176.3(3) . . . . ?
C1 C6 C5 C4 0.6(5) . . . . ?
C15 C16 C21 C22 -68.6(3) . . . . ?
C15 C16 C21 C24 56.4(4) . . . . ?
C15 C16 C21 C23 173.1(3) . . . . ?
C15 C16 C17 C18 -2.8(5) . . . . ?
C15 C20 C25 C27 -45.5(4) . . . . ?
C15 C20 C25 C26 76.4(4) . . . . ?
C15 C20 C25 C28 -165.1(3) . . . . ?
C15 C20 C19 C18 3.4(5) . . . . ?
C7 C2 C3 C4 177.8(3) . . . . ?
C2 C1 C6 C11 -179.8(3) . . . . ?
C2 C1 C6 C5 -1.8(4) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C16 C15 C20 C25 172.1(3) . . . . ?
C16 C15 C20 C19 -9.3(4) . . . . ?
C16 C17 C18 C19 -3.1(6) . . . . ?
C47 C48 C49 C50 0.3(5) . . . . ?
C47 C52 C51 C50 -0.7(5) . . . . ?
C46 P1 N1 Sc1 11.70(17) . . . . ?
C46 P1 N1 C29 -165.2(2) . . . . ?
C46 P1 C39 C40 85.1(3) . . . . ?
C46 P1 C39 C44 -87.5(3) . . . . ?
C46 P1 C33 C38 -146.2(3) . . . . ?
C46 P1 C33 C34 41.1(3) . . . . ?
C46 C47 C48 C49 -179.7(3) . . . . ?
C46 C47 C52 C51 179.9(3) . . . . ?
C39 P1 N1 Sc1 -103.95(15) . . . . ?
C39 P1 N1 C29 79.1(2) . . . . ?
C39 P1 C46 C45 121.1(2) . . . . ?
C39 P1 C46 C47 -51.0(2) . . . . ?
C39 P1 C33 C38 -33.3(3) . . . . ?
C39 P1 C33 C34 154.0(2) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C39 C44 C43 C42 0.9(5) . . . . ?
C20 C15 C16 C21 -167.2(3) . . . . ?
C20 C15 C16 C17 9.1(4) . . . . ?
C20 C19 C18 C17 2.8(5) . . . . ?
C6 C1 C2 C7 -176.8(3) . . . . ?
C6 C1 C2 C3 2.1(4) . . . . ?
C6 C5 C4 C3 0.3(5) . . . . ?
C33 P1 N1 Sc1 131.60(15) . . . . ?
C33 P1 N1 C29 -45.3(3) . . . . ?
C33 P1 C46 C45 -124.5(2) . . . . ?
C33 P1 C46 C47 63.4(2) . . . . ?
C33 P1 C39 C40 -30.5(3) . . . . ?
C33 P1 C39 C44 156.9(2) . . . . ?
C33 C38 C37 C36 0.0(5) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C38 C33 C34 C35 1.3(5) . . . . ?
C38 C37 C36 C35 0.5(5) . . . . ?
C40 C39 C44 C43 0.3(5) . . . . ?
C40 C41 C42 C43 0.6(5) . . . . ?
C21 C16 C17 C18 173.7(3) . . . . ?
C9 C7 C2 C1 -58.7(3) . . . . ?
C9 C7 C2 C3 122.4(3) . . . . ?
C11 C6 C5 C4 178.7(3) . . . . ?
C17 C16 C21 C22 115.1(3) . . . . ?
C17 C16 C21 C24 -119.9(3) . . . . ?
C17 C16 C21 C23 -3.2(4) . . . . ?
C5 C6 C11 C14 -111.5(3) . . . . ?
C5 C6 C11 C13 124.4(3) . . . . ?
C5 C6 C11 C12 5.6(4) . . . . ?
C34 C33 C38 C37 -0.8(5) . . . . ?
C34 C35 C36 C37 0.0(5) . . . . ?
C10 C7 C2 C1 64.5(3) . . . . ?
C10 C7 C2 C3 -114.5(3) . . . . ?
C41 C42 C43 C44 -1.3(5) . . . . ?
C8 C7 C2 C1 -177.8(3) . . . . ?
C8 C7 C2 C3 3.3(4) . . . . ?
C48 C47 C46 P1 -86.0(3) . . . . ?
C48 C47 C46 C45 102.9(4) . . . . ?
C48 C47 C52 C51 0.3(5) . . . . ?
C48 C49 C50 C51 -0.7(5) . . . . ?
C44 C39 C40 C41 -1.0(5) . . . . ?
C25 C20 C19 C18 -177.9(3) . . . . ?
C52 C47 C46 P1 94.5(3) . . . . ?
C52 C47 C46 C45 -76.7(4) . . . . ?
C52 C47 C48 C49 -0.1(5) . . . . ?
C19 C20 C25 C27 136.0(3) . . . . ?
C19 C20 C25 C26 -102.2(3) . . . . ?
C19 C20 C25 C28 16.3(4) . . . . ?
C49 C50 C51 C52 0.9(5) . . . . ?

_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_Complex_4_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2389516'
loop_
_audit_author_name
_audit_author_address
'Yiwen Guan'
;Soochow university
China
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H69 N3 O2 P Sc'
_chemical_formula_sum            'C56 H69 N3 O2 P Sc'
_chemical_formula_weight         892.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   11.2105(4)
_cell_length_b                   23.0554(9)
_cell_length_c                   19.3556(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.0520(10)
_cell_angle_gamma                90
_cell_volume                     4964.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    119.99
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1146 before and 0.0950 after correction.
The Ratio of minimum to maximum transmission is 0.6246.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83669
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.032
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                7350
_reflns_number_total             11378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         11378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.035
_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)+(0.0366P)²+4.6760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C46(H46), C5(H5), C3(H3), C4(H4), C47(H47), C53(H53), C49(H49), C17(H17),
 C35(H35), C42(H42), C34(H34), C48(H48), C41(H41), C36(H36), C19(H19), C43(H43),
  C40(H40), C18(H18), C44(H44), C54(H54), C56(H56), C55(H55), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C13(H13A,H13B,
 H13C), C12(H12A,H12B,H12C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C9(H9A,
 H9B,H9C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C8(H8A,H8B,H8C), C22(H22A,
 H22B,H22C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_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 0.64932(4) 0.41131(2) 0.24107(2) 0.02336(12) Uani 1 1 d . . . . .
P1 P 0.62702(6) 0.54048(3) 0.22653(3) 0.02433(15) Uani 1 1 d . . . . .
O1 O 0.54718(14) 0.34393(7) 0.24892(8) 0.0256(4) Uani 1 1 d . . . . .
O2 O 0.79538(14) 0.38059(7) 0.21421(9) 0.0284(4) Uani 1 1 d . . . . .
N1 N 0.54517(17) 0.48883(8) 0.19219(10) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.69433(18) 0.46722(9) 0.32573(10) 0.0271(5) Uani 1 1 d . . . . .
N3 N 0.73892(17) 0.49984(9) 0.26950(10) 0.0248(4) Uani 1 1 d . . . . .
C6 C 0.4363(2) 0.28762(11) 0.32417(13) 0.0262(5) Uani 1 1 d . . . . .
C1 C 0.4816(2) 0.29576(10) 0.25920(12) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.4572(2) 0.25382(11) 0.20552(13) 0.0277(5) Uani 1 1 d . . . . .
C11 C 0.4621(2) 0.33027(11) 0.38523(13) 0.0290(6) Uani 1 1 d . . . . .
C29 C 0.4200(2) 0.49417(11) 0.15467(13) 0.0258(5) Uani 1 1 d . . . . .
C46 C 0.6653(2) 0.48314(11) 0.44606(13) 0.0328(6) Uani 1 1 d . . . . .
H46 H 0.597504 0.458101 0.440134 0.039 Uiso 1 1 calc R U . . .
C50 C 0.8373(2) 0.52694(10) 0.40150(13) 0.0268(5) Uani 1 1 d . . . . .
C45 C 0.7320(2) 0.49281(11) 0.39045(13) 0.0275(5) Uani 1 1 d . . . . .
C5 C 0.3657(2) 0.23880(11) 0.33251(14) 0.0304(6) Uani 1 1 d . . . . .
H5 H 0.335366 0.232945 0.375692 0.036 Uiso 1 1 calc R U . . .
C52 C 0.9152(2) 0.52925(10) 0.34588(13) 0.0267(5) Uani 1 1 d . . . . .
C3 C 0.3850(2) 0.20637(11) 0.21794(14) 0.0332(6) Uani 1 1 d . . . . .
H3 H 0.367287 0.178293 0.182233 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5095(2) 0.25714(11) 0.13536(13) 0.0323(6) Uani 1 1 d . . . . .
C33 C 0.5557(2) 0.58728(11) 0.28402(12) 0.0269(5) Uani 1 1 d . . . . .
C4 C 0.3389(2) 0.19888(11) 0.27994(14) 0.0336(6) Uani 1 1 d . . . . .
H4 H 0.288948 0.166528 0.286457 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4218(2) 0.47414(12) 0.07973(13) 0.0316(6) Uani 1 1 d . . . . .
H32A H 0.470248 0.501110 0.055659 0.047 Uiso 1 1 calc R U . . .
H32B H 0.339555 0.473230 0.055836 0.047 Uiso 1 1 calc R U . . .
H32C H 0.456903 0.435215 0.079540 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8489(2) 0.39490(12) 0.06388(14) 0.0327(6) Uani 1 1 d . . . . .
C47 C 0.6976(3) 0.50975(12) 0.50921(14) 0.0366(6) Uani 1 1 d . . . . .
H47 H 0.650549 0.503662 0.546154 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5980(2) 0.33374(12) 0.40944(14) 0.0333(6) Uani 1 1 d . . . . .
H14A H 0.629583 0.294634 0.419700 0.050 Uiso 1 1 calc R U . . .
H14B H 0.611993 0.357702 0.451469 0.050 Uiso 1 1 calc R U . . .
H14C H 0.638884 0.351081 0.372542 0.050 Uiso 1 1 calc R U . . .
C10 C 0.4632(3) 0.31193(12) 0.09578(14) 0.0353(6) Uani 1 1 d . . . . .
H10A H 0.375849 0.309360 0.084033 0.053 Uiso 1 1 calc R U . . .
H10B H 0.501135 0.315350 0.052954 0.053 Uiso 1 1 calc R U . . .
H10C H 0.483172 0.346080 0.125091 0.053 Uiso 1 1 calc R U . . .
C53 C 1.0373(2) 0.54335(11) 0.35590(15) 0.0338(6) Uani 1 1 d . . . . .
H53 H 1.074115 0.554362 0.400815 0.041 Uiso 1 1 calc R U . . .
C39 C 0.7046(2) 0.58662(10) 0.17146(13) 0.0259(5) Uani 1 1 d . . . . .
C16 C 0.9318(2) 0.37117(11) 0.12756(14) 0.0318(6) Uani 1 1 d . . . . .
C13 C 0.4032(3) 0.31198(13) 0.44965(14) 0.0385(7) Uani 1 1 d . . . . .
H13A H 0.315834 0.309866 0.437445 0.058 Uiso 1 1 calc R U . . .
H13B H 0.422386 0.340555 0.486840 0.058 Uiso 1 1 calc R U . . .
H13C H 0.433875 0.273868 0.465683 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4093(2) 0.39007(11) 0.36314(14) 0.0322(6) Uani 1 1 d . . . . .
H12A H 0.452984 0.406325 0.326768 0.048 Uiso 1 1 calc R U . . .
H12B H 0.417223 0.416111 0.403457 0.048 Uiso 1 1 calc R U . . .
H12C H 0.324175 0.385820 0.345133 0.048 Uiso 1 1 calc R U . . .
C15 C 0.9026(2) 0.36296(11) 0.19636(14) 0.0292(6) Uani 1 1 d . . . . .
C49 C 0.8669(2) 0.55327(12) 0.46639(14) 0.0355(6) Uani 1 1 d . . . . .
H49 H 0.936272 0.577216 0.473907 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3692(2) 0.55596(11) 0.15274(14) 0.0323(6) Uani 1 1 d . . . . .
H31A H 0.359389 0.568403 0.200119 0.048 Uiso 1 1 calc R U . . .
H31B H 0.291068 0.556708 0.123848 0.048 Uiso 1 1 calc R U . . .
H31C H 0.424793 0.582277 0.133008 0.048 Uiso 1 1 calc R U . . .
C17 C 1.0470(3) 0.35486(12) 0.11387(17) 0.0411(7) Uani 1 1 d . . . . .
H17 H 1.067883 0.360003 0.068153 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4281(3) 0.59903(13) 0.37434(14) 0.0375(7) Uani 1 1 d . . . . .
H35 H 0.381296 0.582173 0.406803 0.045 Uiso 1 1 calc R U . . .
C21 C 0.9576(2) 0.32129(12) 0.32140(14) 0.0359(6) Uani 1 1 d . . . . .
C42 C 0.8312(3) 0.65601(12) 0.08792(15) 0.0381(7) Uani 1 1 d . . . . .
H42 H 0.873808 0.679835 0.059249 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4868(2) 0.56338(12) 0.33156(13) 0.0321(6) Uani 1 1 d . . . . .
H34 H 0.479699 0.522439 0.334877 0.038 Uiso 1 1 calc R U . . .
C51 C 0.8654(2) 0.51307(11) 0.27910(13) 0.0271(5) Uani 1 1 d . . . . .
C48 C 0.7976(3) 0.54522(12) 0.51968(14) 0.0378(7) Uani 1 1 d . . . . .
H48 H 0.818362 0.563885 0.563255 0.045 Uiso 1 1 calc R U . . .
C41 C 0.8526(2) 0.66110(11) 0.15937(14) 0.0339(6) Uani 1 1 d . . . . .
H41 H 0.910069 0.688292 0.179870 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4369(3) 0.65876(12) 0.37038(14) 0.0374(7) Uani 1 1 d . . . . .
H36 H 0.396359 0.682850 0.399779 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3371(2) 0.45443(12) 0.19044(14) 0.0328(6) Uani 1 1 d . . . . .
H30A H 0.369770 0.414948 0.192765 0.049 Uiso 1 1 calc R U . . .
H30B H 0.256929 0.454241 0.163802 0.049 Uiso 1 1 calc R U . . .
H30C H 0.331629 0.468632 0.237660 0.049 Uiso 1 1 calc R U . . .
C20 C 0.9871(2) 0.33617(11) 0.24784(14) 0.0314(6) Uani 1 1 d . . . . .
C19 C 1.1003(2) 0.32217(12) 0.22962(16) 0.0397(7) Uani 1 1 d . . . . .
H19 H 1.158298 0.305444 0.263758 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6476(2) 0.25641(12) 0.14798(15) 0.0375(6) Uani 1 1 d . . . . .
H9A H 0.676156 0.290231 0.175903 0.056 Uiso 1 1 calc R U . . .
H9B H 0.679889 0.257654 0.103191 0.056 Uiso 1 1 calc R U . . .
H9C H 0.674757 0.220865 0.172877 0.056 Uiso 1 1 calc R U . . .
C43 C 0.7480(3) 0.61632(12) 0.05789(15) 0.0396(7) Uani 1 1 d . . . . .
H43 H 0.733826 0.612841 0.008659 0.048 Uiso 1 1 calc R U . . .
C40 C 0.7905(2) 0.62668(11) 0.20106(14) 0.0298(6) Uani 1 1 d . . . . .
H40 H 0.805939 0.630112 0.250258 0.036 Uiso 1 1 calc R U . . .
C18 C 1.1306(3) 0.33183(13) 0.16377(18) 0.0459(8) Uani 1 1 d . . . . .
H18 H 1.208854 0.322573 0.153097 0.055 Uiso 1 1 calc R U . . .
C28 C 0.8301(3) 0.34664(13) 0.00862(15) 0.0433(7) Uani 1 1 d . . . . .
H28A H 0.907753 0.335712 -0.005850 0.065 Uiso 1 1 calc R U . . .
H28B H 0.776743 0.360729 -0.031815 0.065 Uiso 1 1 calc R U . . .
H28C H 0.793694 0.312760 0.028351 0.065 Uiso 1 1 calc R U . . .
C44 C 0.6847(2) 0.58138(11) 0.09963(13) 0.0314(6) Uani 1 1 d . . . . .
H44 H 0.627880 0.554012 0.078830 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7233(2) 0.41476(12) 0.07723(14) 0.0354(6) Uani 1 1 d . . . . .
H26A H 0.681673 0.382653 0.097224 0.053 Uiso 1 1 calc R U . . .
H26B H 0.677472 0.426842 0.033209 0.053 Uiso 1 1 calc R U . . .
H26C H 0.730576 0.447484 0.109785 0.053 Uiso 1 1 calc R U . . .
C54 C 1.1050(2) 0.54135(12) 0.30073(16) 0.0386(7) Uani 1 1 d . . . . .
H54 H 1.187477 0.552000 0.307938 0.046 Uiso 1 1 calc R U . . .
C56 C 0.9338(2) 0.50907(11) 0.22444(14) 0.0324(6) Uani 1 1 d . . . . .
H56 H 0.898685 0.496184 0.179927 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4722(3) 0.20525(14) 0.08769(15) 0.0509(8) Uani 1 1 d . . . . .
H8A H 0.500375 0.169217 0.111113 0.076 Uiso 1 1 calc R U . . .
H8B H 0.507892 0.209195 0.044195 0.076 Uiso 1 1 calc R U . . .
H8C H 0.384386 0.204254 0.077385 0.076 Uiso 1 1 calc R U . . .
C22 C 0.8441(2) 0.28332(12) 0.31836(15) 0.0376(6) Uani 1 1 d . . . . .
H22A H 0.774455 0.305323 0.296817 0.056 Uiso 1 1 calc R U . . .
H22B H 0.831037 0.271980 0.365654 0.056 Uiso 1 1 calc R U . . .
H22C H 0.854455 0.248496 0.290688 0.056 Uiso 1 1 calc R U . . .
C27 C 0.9087(3) 0.44730(13) 0.03237(15) 0.0416(7) Uani 1 1 d . . . . .
H27A H 0.922085 0.478170 0.067269 0.062 Uiso 1 1 calc R U . . .
H27B H 0.856120 0.461650 -0.008212 0.062 Uiso 1 1 calc R U . . .
H27C H 0.985894 0.435349 0.018054 0.062 Uiso 1 1 calc R U . . .
C24 C 0.9416(3) 0.37682(13) 0.36321(15) 0.0430(7) Uani 1 1 d . . . . .
H24A H 1.014026 0.400807 0.364485 0.064 Uiso 1 1 calc R U . . .
H24B H 0.928462 0.366487 0.410802 0.064 Uiso 1 1 calc R U . . .
H24C H 0.872159 0.398572 0.341010 0.064 Uiso 1 1 calc R U . . .
C55 C 1.0542(2) 0.52412(12) 0.23550(16) 0.0385(7) Uani 1 1 d . . . . .
H55 H 1.101820 0.522558 0.198166 0.046 Uiso 1 1 calc R U . . .
C37 C 0.5050(3) 0.68280(13) 0.32339(17) 0.0473(8) Uani 1 1 d . . . . .
H37 H 0.512320 0.723757 0.320545 0.057 Uiso 1 1 calc R U . . .
C38 C 0.5629(3) 0.64748(12) 0.28016(15) 0.0406(7) Uani 1 1 d . . . . .
H38 H 0.608455 0.664644 0.247256 0.049 Uiso 1 1 calc R U . . .
C23 C 1.0587(3) 0.28612(15) 0.36297(17) 0.0525(8) Uani 1 1 d . . . . .
H23A H 1.072250 0.250314 0.337784 0.079 Uiso 1 1 calc R U . . .
H23B H 1.035497 0.276459 0.408791 0.079 Uiso 1 1 calc R U . . .
H23C H 1.132684 0.309166 0.368824 0.079 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 P1 2.9990(8) . ?
Sc1 O1 1.9468(16) . ?
Sc1 O2 1.9136(17) . ?
Sc1 N1 2.276(2) . ?
Sc1 N2 2.097(2) . ?
Sc1 N3 2.311(2) . ?
P1 N1 1.598(2) . ?
P1 N3 1.699(2) . ?
P1 C33 1.806(3) . ?
P1 C39 1.804(2) . ?
O1 C1 1.360(3) . ?
O2 C15 1.354(3) . ?
N1 C29 1.504(3) . ?
N2 N3 1.461(3) . ?
N2 C45 1.402(3) . ?
N3 C51 1.440(3) . ?
C6 C1 1.425(3) . ?
C6 C11 1.537(3) . ?
C6 C5 1.397(3) . ?
C1 C2 1.421(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.546(4) . ?
C11 C14 1.540(4) . ?
C11 C13 1.540(4) . ?
C11 C12 1.540(4) . ?
C29 C32 1.525(3) . ?
C29 C31 1.533(3) . ?
C29 C30 1.529(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.402(4) . ?
C46 C47 1.376(4) . ?
C50 C45 1.413(3) . ?
C50 C52 1.469(4) . ?
C50 C49 1.398(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(4) . ?
C52 C53 1.397(3) . ?
C52 C51 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(4) . ?
C7 C10 1.534(4) . ?
C7 C9 1.537(4) . ?
C7 C8 1.537(4) . ?
C33 C34 1.386(4) . ?
C33 C38 1.393(4) . ?
C4 H4 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C25 C16 1.550(4) . ?
C25 C28 1.540(4) . ?
C25 C26 1.532(4) . ?
C25 C27 1.543(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.385(4) . ?
C39 C40 1.404(3) . ?
C39 C44 1.386(3) . ?
C16 C15 1.422(4) . ?
C16 C17 1.401(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 C20 1.428(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.378(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.368(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.389(4) . ?
C35 C36 1.383(4) . ?
C21 C20 1.539(4) . ?
C21 C22 1.540(4) . ?
C21 C24 1.537(4) . ?
C21 C23 1.538(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.379(4) . ?
C42 C43 1.383(4) . ?
C34 H34 0.9500 . ?
C51 C56 1.384(3) . ?
C48 H48 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.380(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C20 C19 1.395(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.377(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.395(4) . ?
C40 H40 0.9500 . ?
C18 H18 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C44 H44 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.378(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.385(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C55 H55 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.385(4) . ?
C38 H38 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O1 Sc1 P1 139.17(5) . . ?
O1 Sc1 N1 112.48(7) . . ?
O1 Sc1 N2 121.12(8) . . ?
O1 Sc1 N3 158.22(7) . . ?
O2 Sc1 P1 113.97(6) . . ?
O2 Sc1 O1 104.89(7) . . ?
O2 Sc1 N1 126.16(7) . . ?
O2 Sc1 N2 107.93(8) . . ?
O2 Sc1 N3 91.73(7) . . ?
N1 Sc1 P1 31.64(5) . . ?
N1 Sc1 N3 65.88(7) . . ?
N2 Sc1 P1 58.14(6) . . ?
N2 Sc1 N1 84.49(7) . . ?
N2 Sc1 N3 38.31(7) . . ?
N3 Sc1 P1 34.32(5) . . ?
N1 P1 Sc1 48.37(7) . . ?
N1 P1 N3 98.30(10) . . ?
N1 P1 C33 115.25(11) . . ?
N1 P1 C39 119.21(11) . . ?
N3 P1 Sc1 50.09(7) . . ?
N3 P1 C33 112.59(11) . . ?
N3 P1 C39 103.52(11) . . ?
C33 P1 Sc1 125.01(8) . . ?
C39 P1 Sc1 126.90(8) . . ?
C39 P1 C33 107.10(12) . . ?
C1 O1 Sc1 175.39(16) . . ?
C15 O2 Sc1 175.53(16) . . ?
P1 N1 Sc1 99.98(9) . . ?
C29 N1 Sc1 131.73(15) . . ?
C29 N1 P1 126.45(16) . . ?
N3 N2 Sc1 78.80(12) . . ?
C45 N2 Sc1 166.89(17) . . ?
C45 N2 N3 110.86(19) . . ?
P1 N3 Sc1 95.58(9) . . ?
N2 N3 Sc1 62.88(11) . . ?
N2 N3 P1 110.42(15) . . ?
C51 N3 Sc1 127.59(15) . . ?
C51 N3 P1 127.05(16) . . ?
C51 N3 N2 115.75(18) . . ?
C1 C6 C11 122.7(2) . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C11 118.8(2) . . ?
O1 C1 C6 119.6(2) . . ?
O1 C1 C2 120.5(2) . . ?
C2 C1 C6 119.9(2) . . ?
C1 C2 C7 123.3(2) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 C7 118.6(2) . . ?
C6 C11 C14 110.6(2) . . ?
C6 C11 C13 112.9(2) . . ?
C6 C11 C12 109.3(2) . . ?
C13 C11 C14 105.9(2) . . ?
C13 C11 C12 106.4(2) . . ?
C12 C11 C14 111.7(2) . . ?
N1 C29 C32 108.27(19) . . ?
N1 C29 C31 114.2(2) . . ?
N1 C29 C30 108.35(19) . . ?
C32 C29 C31 107.9(2) . . ?
C32 C29 C30 109.2(2) . . ?
C30 C29 C31 108.9(2) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C47 C46 C45 120.3(3) . . ?
C45 C50 C52 118.1(2) . . ?
C49 C50 C45 118.7(2) . . ?
C49 C50 C52 123.1(2) . . ?
N2 C45 C50 121.6(2) . . ?
C46 C45 N2 119.3(2) . . ?
C46 C45 C50 119.1(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119.0 . . ?
C53 C52 C50 124.6(2) . . ?
C51 C52 C50 117.6(2) . . ?
C51 C52 C53 117.7(2) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(2) . . ?
C4 C3 H3 118.8 . . ?
C10 C7 C2 109.7(2) . . ?
C10 C7 C9 111.1(2) . . ?
C10 C7 C8 106.9(2) . . ?
C9 C7 C2 110.1(2) . . ?
C9 C7 C8 106.4(2) . . ?
C8 C7 C2 112.6(2) . . ?
C34 C33 P1 119.76(19) . . ?
C34 C33 C38 118.2(2) . . ?
C38 C33 P1 122.0(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C25 C16 108.4(2) . . ?
C28 C25 C27 108.7(2) . . ?
C26 C25 C16 116.4(2) . . ?
C26 C25 C28 106.4(2) . . ?
C26 C25 C27 106.6(2) . . ?
C27 C25 C16 110.1(2) . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.0(3) . . ?
C48 C47 H47 119.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C40 C39 P1 120.19(19) . . ?
C44 C39 P1 120.74(19) . . ?
C44 C39 C40 119.0(2) . . ?
C15 C16 C25 127.4(2) . . ?
C17 C16 C25 114.9(2) . . ?
C17 C16 C15 117.7(2) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C15 C16 120.8(2) . . ?
O2 C15 C20 119.1(2) . . ?
C16 C15 C20 120.1(2) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.5(3) . . ?
C18 C17 H17 118.7 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C36 C35 C34 120.9(3) . . ?
C20 C21 C22 111.2(2) . . ?
C24 C21 C20 110.7(2) . . ?
C24 C21 C22 110.1(2) . . ?
C24 C21 C23 106.9(2) . . ?
C23 C21 C20 111.9(2) . . ?
C23 C21 C22 105.8(2) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C52 C51 N3 116.9(2) . . ?
C56 C51 N3 121.1(2) . . ?
C56 C51 C52 122.0(2) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(2) . . ?
C49 C48 H48 120.3 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0(2) . . ?
C40 C41 H41 120.0 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.2(3) . . ?
C37 C36 H36 120.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C20 C21 122.8(2) . . ?
C19 C20 C15 118.0(2) . . ?
C19 C20 C21 119.2(2) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 C20 122.1(3) . . ?
C18 C19 H19 118.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(2) . . ?
C41 C40 H40 119.7 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C39 C44 C43 120.0(2) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
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 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.8(3) . . ?
C55 C54 H54 119.6 . . ?
C51 C56 H56 120.4 . . ?
C51 C56 C55 119.1(3) . . ?
C55 C56 H56 120.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C54 C55 C56 119.9(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.4 . . ?
C37 C38 C33 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 P1 N1 C29 166.0(2) . . . . ?
Sc1 P1 N3 N2 -63.11(13) . . . . ?
Sc1 P1 N3 C51 147.3(2) . . . . ?
Sc1 P1 C33 C34 -12.1(2) . . . . ?
Sc1 P1 C33 C38 170.91(19) . . . . ?
Sc1 P1 C39 C40 -112.79(19) . . . . ?
Sc1 P1 C39 C44 64.3(2) . . . . ?
Sc1 N1 C29 C32 -80.5(2) . . . . ?
Sc1 N1 C29 C31 159.40(17) . . . . ?
Sc1 N1 C29 C30 37.9(3) . . . . ?
Sc1 N2 N3 P1 85.76(12) . . . . ?
Sc1 N2 N3 C51 -120.92(18) . . . . ?
Sc1 N2 C45 C46 -68.1(8) . . . . ?
Sc1 N2 C45 C50 110.2(7) . . . . ?
Sc1 N3 C51 C52 -114.6(2) . . . . ?
Sc1 N3 C51 C56 64.6(3) . . . . ?
P1 N1 C29 C32 118.2(2) . . . . ?
P1 N1 C29 C31 -1.9(3) . . . . ?
P1 N1 C29 C30 -123.5(2) . . . . ?
P1 N3 C51 C52 108.1(2) . . . . ?
P1 N3 C51 C56 -72.7(3) . . . . ?
P1 C33 C34 C35 -177.8(2) . . . . ?
P1 C33 C38 C37 178.2(2) . . . . ?
P1 C39 C40 C41 178.3(2) . . . . ?
P1 C39 C44 C43 -178.2(2) . . . . ?
O1 C1 C2 C3 -177.3(2) . . . . ?
O1 C1 C2 C7 4.6(4) . . . . ?
O2 C15 C20 C21 5.7(4) . . . . ?
O2 C15 C20 C19 -175.5(2) . . . . ?
N1 P1 N3 Sc1 -4.32(10) . . . . ?
N1 P1 N3 N2 -67.43(16) . . . . ?
N1 P1 N3 C51 143.0(2) . . . . ?
N1 P1 C33 C34 43.4(2) . . . . ?
N1 P1 C33 C38 -133.6(2) . . . . ?
N1 P1 C39 C40 -170.66(19) . . . . ?
N1 P1 C39 C44 6.4(3) . . . . ?
N2 N3 C51 C52 -40.1(3) . . . . ?
N2 N3 C51 C56 139.1(2) . . . . ?
N3 P1 N1 Sc1 4.44(10) . . . . ?
N3 P1 N1 C29 170.40(19) . . . . ?
N3 P1 C33 C34 -68.3(2) . . . . ?
N3 P1 C33 C38 114.8(2) . . . . ?
N3 P1 C39 C40 -62.9(2) . . . . ?
N3 P1 C39 C44 114.2(2) . . . . ?
N3 N2 C45 C46 155.8(2) . . . . ?
N3 N2 C45 C50 -25.8(3) . . . . ?
N3 C51 C56 C55 177.8(2) . . . . ?
C6 C1 C2 C3 2.2(3) . . . . ?
C6 C1 C2 C7 -175.9(2) . . . . ?
C6 C5 C4 C3 1.6(4) . . . . ?
C1 C6 C11 C14 -61.5(3) . . . . ?
C1 C6 C11 C13 180.0(2) . . . . ?
C1 C6 C11 C12 61.8(3) . . . . ?
C1 C6 C5 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C7 C10 -62.9(3) . . . . ?
C1 C2 C7 C9 59.7(3) . . . . ?
C1 C2 C7 C8 178.2(2) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C11 C6 C1 O1 -2.2(3) . . . . ?
C11 C6 C1 C2 178.2(2) . . . . ?
C11 C6 C5 C4 179.8(2) . . . . ?
C46 C47 C48 C49 -1.0(4) . . . . ?
C50 C52 C53 C54 176.5(2) . . . . ?
C50 C52 C51 N3 4.8(3) . . . . ?
C50 C52 C51 C56 -174.5(2) . . . . ?
C50 C49 C48 C47 0.9(4) . . . . ?
C45 N2 N3 Sc1 170.8(2) . . . . ?
C45 N2 N3 P1 -103.48(19) . . . . ?
C45 N2 N3 C51 49.8(3) . . . . ?
C45 C46 C47 C48 -1.6(4) . . . . ?
C45 C50 C52 C53 -157.2(2) . . . . ?
C45 C50 C52 C51 19.0(3) . . . . ?
C45 C50 C49 C48 1.8(4) . . . . ?
C5 C6 C1 O1 177.8(2) . . . . ?
C5 C6 C1 C2 -1.7(3) . . . . ?
C5 C6 C11 C14 118.4(2) . . . . ?
C5 C6 C11 C13 -0.1(3) . . . . ?
C5 C6 C11 C12 -118.2(2) . . . . ?
C52 C50 C45 N2 -7.4(3) . . . . ?
C52 C50 C45 C46 170.9(2) . . . . ?
C52 C50 C49 C48 -173.3(2) . . . . ?
C52 C53 C54 C55 -1.6(4) . . . . ?
C52 C51 C56 C55 -3.0(4) . . . . ?
C3 C2 C7 C10 119.0(3) . . . . ?
C3 C2 C7 C9 -118.4(3) . . . . ?
C3 C2 C7 C8 0.1(4) . . . . ?
C7 C2 C3 C4 177.4(2) . . . . ?
C33 P1 N1 Sc1 -115.43(11) . . . . ?
C33 P1 N1 C29 50.5(2) . . . . ?
C33 P1 N3 Sc1 117.52(10) . . . . ?
C33 P1 N3 N2 54.41(18) . . . . ?
C33 P1 N3 C51 -95.1(2) . . . . ?
C33 P1 C39 C40 56.2(2) . . . . ?
C33 P1 C39 C44 -126.7(2) . . . . ?
C25 C16 C15 O2 -5.4(4) . . . . ?
C25 C16 C15 C20 175.0(2) . . . . ?
C25 C16 C17 C18 -178.5(3) . . . . ?
C47 C46 C45 N2 -177.3(2) . . . . ?
C47 C46 C45 C50 4.3(4) . . . . ?
C53 C52 C51 N3 -178.8(2) . . . . ?
C53 C52 C51 C56 2.0(4) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C39 P1 N1 Sc1 115.06(11) . . . . ?
C39 P1 N1 C29 -79.0(2) . . . . ?
C39 P1 N3 Sc1 -127.16(10) . . . . ?
C39 P1 N3 N2 169.73(15) . . . . ?
C39 P1 N3 C51 20.2(2) . . . . ?
C39 P1 C33 C34 178.6(2) . . . . ?
C39 P1 C33 C38 1.6(3) . . . . ?
C16 C15 C20 C21 -174.7(2) . . . . ?
C16 C15 C20 C19 4.1(4) . . . . ?
C16 C17 C18 C19 2.3(5) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C15 C20 C19 C18 -1.9(4) . . . . ?
C49 C50 C45 N2 177.3(2) . . . . ?
C49 C50 C45 C46 -4.4(4) . . . . ?
C49 C50 C52 C53 17.9(4) . . . . ?
C49 C50 C52 C51 -165.9(2) . . . . ?
C17 C16 C15 O2 176.4(2) . . . . ?
C17 C16 C15 C20 -3.2(4) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C21 C20 C19 C18 176.9(3) . . . . ?
C42 C41 C40 C39 -0.5(4) . . . . ?
C42 C43 C44 C39 0.4(4) . . . . ?
C34 C33 C38 C37 1.2(4) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C51 C52 C53 C54 0.3(4) . . . . ?
C51 C56 C55 C54 1.6(4) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C36 C35 C34 C33 0.1(4) . . . . ?
C36 C37 C38 C33 -1.2(5) . . . . ?
C20 C19 C18 C17 -1.2(5) . . . . ?
C43 C42 C41 C40 -0.2(4) . . . . ?
C40 C39 C44 C43 -1.1(4) . . . . ?
C28 C25 C16 C15 -116.4(3) . . . . ?
C28 C25 C16 C17 61.8(3) . . . . ?
C44 C39 C40 C41 1.2(4) . . . . ?
C26 C25 C16 C15 3.4(4) . . . . ?
C26 C25 C16 C17 -178.4(2) . . . . ?
C22 C21 C20 C15 54.8(3) . . . . ?
C22 C21 C20 C19 -124.0(3) . . . . ?
C27 C25 C16 C15 124.9(3) . . . . ?
C27 C25 C16 C17 -56.9(3) . . . . ?
C24 C21 C20 C15 -68.0(3) . . . . ?
C24 C21 C20 C19 113.2(3) . . . . ?
C38 C33 C34 C35 -0.7(4) . . . . ?
C23 C21 C20 C15 172.9(3) . . . . ?
C23 C21 C20 C19 -5.9(4) . . . . ?

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

data_Complex_7b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2389520'
loop_
_audit_author_name
_audit_author_address
'Yiwen Guan'
;Soochow university
China
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H76 N4 O2 P Sc, 0.5(C7 H8)'
_chemical_formula_sum            'C57.50 H80 N4 O2 P Sc'
_chemical_formula_weight         935.18
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3700 1.2039 '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                   11.2256(5)
_cell_length_b                   12.2433(6)
_cell_length_c                   22.3628(9)
_cell_angle_alpha                92.103(2)
_cell_angle_beta                 103.575(2)
_cell_angle_gamma                116.889(2)
_cell_volume                     2628.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      52.79
_cell_measurement_theta_min      3.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1282 before and 0.0774 after correction.
The Ratio of minimum to maximum transmission is 0.8074.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51906
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.115
_diffrn_reflns_theta_min         3.570
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6064
_reflns_number_total             9651
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (2016)'
_computing_molecular_graphics    'Olex2 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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9651
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.059
_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)+(0.0783P)²+1.0568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1A-C1B
 1.51 with sigma of 0.02
 C1B-C1C = C1B-C1G = C1D-C1E
 1.39 with sigma of 0.02
 C1C-C1D = C1E-C1F = C1F-C1G
 1.38 with sigma of 0.02
 C1A-C1C = C1A-C1G
 2.52 with sigma of 0.04
 C1B-C1D
 2.42 with sigma of 0.04
 C1B-C1F
 2.41 with sigma of 0.04
 C1C-C1E
 2.39 with sigma of 0.04
 C1D-C1F = C1E-C1G
 2.4 with sigma of 0.04
 C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1G \\sim C1G-C1B
 with sigma of 0.02
 C1B-C1F \\sim C1B-C1D \\sim C1G-C1E \\sim C1C-C1G \\sim C1D-C1F \\sim C1C-C1E
 with sigma of 0.04
 C1A-C1G \\sim C1A-C1C
 with sigma of 0.04
3. Restrained planarity
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) C1C(0.5) H1C(0.5)
 C1D(0.5) H1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5) C1G(0.5) H1G(0.5)
7.a Ternary CH refined with riding coordinates:
 C49(H49), C51(H51), C53(H53)
7.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B), C52(H52A,
 H52B), C54(H54A,H54B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.39621(6) 0.69640(6) 0.20331(3) 0.0253(2) Uani 1 1 d . . . . .
P1 P 0.42140(9) 0.47131(8) 0.20780(4) 0.0270(2) Uani 1 1 d . . . . .
O1 O 0.2397(2) 0.71976(19) 0.20755(9) 0.0255(5) Uani 1 1 d . . . . .
O2 O 0.5329(2) 0.8308(2) 0.17627(9) 0.0289(5) Uani 1 1 d . . . . .
N1 N 0.3215(3) 0.5058(2) 0.15723(11) 0.0263(6) Uani 1 1 d . . . . .
N2 N 0.4970(3) 0.6028(2) 0.25695(11) 0.0280(7) Uani 1 1 d . . . . .
N3 N 0.5780(3) 0.5997(2) 0.31383(12) 0.0301(7) Uani 1 1 d . . . . .
N4 N 0.6364(3) 0.7006(3) 0.35012(12) 0.0335(7) Uani 1 1 d . . . . .
C1 C 0.6329(3) 0.9443(3) 0.17271(14) 0.0259(8) Uani 1 1 d . . . . .
C2 C 0.6739(3) 0.9641(3) 0.11683(14) 0.0280(8) Uani 1 1 d . . . . .
C3 C 0.7747(3) 1.0812(3) 0.11354(16) 0.0332(8) Uani 1 1 d . . . . .
H3 H 0.802248 1.095134 0.076269 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8366(4) 1.1784(3) 0.16296(16) 0.0357(9) Uani 1 1 d . . . . .
H4 H 0.904762 1.258202 0.159621 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7975(3) 1.1572(3) 0.21676(15) 0.0324(8) Uani 1 1 d . . . . .
H5 H 0.841460 1.223875 0.250769 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6968(3) 1.0429(3) 0.22417(14) 0.0266(8) Uani 1 1 d . . . . .
C7 C 0.6723(3) 1.0377(3) 0.28941(15) 0.0298(8) Uani 1 1 d . . . . .
C8 C 0.6447(4) 1.1454(3) 0.30689(16) 0.0412(9) Uani 1 1 d . . . . .
H8A H 0.565831 1.140876 0.274602 0.062 Uiso 1 1 calc R U . . .
H8B H 0.727627 1.224735 0.310192 0.062 Uiso 1 1 calc R U . . .
H8C H 0.622953 1.139059 0.347000 0.062 Uiso 1 1 calc R U . . .
C9 C 0.8058(4) 1.0538(4) 0.33677(15) 0.0402(9) Uani 1 1 d . . . . .
H9A H 0.884857 1.132281 0.335053 0.060 Uiso 1 1 calc R U . . .
H9B H 0.823097 0.984708 0.326502 0.060 Uiso 1 1 calc R U . . .
H9C H 0.794229 1.054508 0.378852 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5510(3) 0.9201(3) 0.29793(15) 0.0337(9) Uani 1 1 d . . . . .
H10A H 0.464736 0.904892 0.267174 0.051 Uiso 1 1 calc R U . . .
H10B H 0.542152 0.930567 0.340060 0.051 Uiso 1 1 calc R U . . .
H10C H 0.568225 0.849322 0.292034 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6106(3) 0.8585(3) 0.06101(15) 0.0311(8) Uani 1 1 d . . . . .
C12 C 0.6753(4) 0.9004(3) 0.00740(16) 0.0399(9) Uani 1 1 d . . . . .
H12A H 0.775954 0.930462 0.022225 0.060 Uiso 1 1 calc R U . . .
H12B H 0.657691 0.967363 -0.007641 0.060 Uiso 1 1 calc R U . . .
H12C H 0.633774 0.830165 -0.026695 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6394(4) 0.7521(3) 0.08074(16) 0.0362(9) Uani 1 1 d . . . . .
H13A H 0.593773 0.717632 0.112966 0.054 Uiso 1 1 calc R U . . .
H13B H 0.740037 0.783636 0.097335 0.054 Uiso 1 1 calc R U . . .
H13C H 0.602915 0.687016 0.044510 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4529(3) 0.8139(3) 0.03498(15) 0.0375(9) Uani 1 1 d . . . . .
H14A H 0.438598 0.881660 0.018745 0.056 Uiso 1 1 calc R U . . .
H14B H 0.407993 0.788808 0.068385 0.056 Uiso 1 1 calc R U . . .
H14C H 0.412174 0.743069 0.001308 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1505(3) 0.7523(3) 0.22543(14) 0.0259(8) Uani 1 1 d . . . . .
C16 C 0.1098(3) 0.8340(3) 0.19366(15) 0.0285(8) Uani 1 1 d . . . . .
C17 C 0.0198(3) 0.8654(3) 0.21399(16) 0.0337(8) Uani 1 1 d . . . . .
H17 H -0.009794 0.918510 0.192776 0.040 Uiso 1 1 calc R U . . .
C18 C -0.0281(4) 0.8209(3) 0.26469(16) 0.0373(9) Uani 1 1 d . . . . .
H18 H -0.086782 0.845996 0.278868 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0101(4) 0.7410(3) 0.29384(16) 0.0345(9) Uani 1 1 d . . . . .
H19 H -0.025392 0.709212 0.327586 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0989(3) 0.7041(3) 0.27618(14) 0.0275(8) Uani 1 1 d . . . . .
C21 C 0.1588(3) 0.8869(3) 0.13743(15) 0.0299(8) Uani 1 1 d . . . . .
C22 C 0.0948(4) 0.9684(3) 0.11040(17) 0.0423(10) Uani 1 1 d . . . . .
H22A H 0.124561 1.040027 0.142025 0.063 Uiso 1 1 calc R U . . .
H22B H -0.006922 0.919668 0.098086 0.063 Uiso 1 1 calc R U . . .
H22C H 0.126092 0.997290 0.073839 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1144(4) 0.7805(3) 0.08466(15) 0.0388(9) Uani 1 1 d . . . . .
H23A H 0.012582 0.732129 0.071016 0.058 Uiso 1 1 calc R U . . .
H23B H 0.153998 0.726560 0.099846 0.058 Uiso 1 1 calc R U . . .
H23C H 0.148211 0.814916 0.049492 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3170(3) 0.9697(3) 0.15665(15) 0.0348(9) Uani 1 1 d . . . . .
H24A H 0.362855 0.919291 0.169670 0.052 Uiso 1 1 calc R U . . .
H24B H 0.343635 1.034902 0.191394 0.052 Uiso 1 1 calc R U . . .
H24C H 0.345596 1.007672 0.121187 0.052 Uiso 1 1 calc R U . . .
C25 C 0.1303(3) 0.6075(3) 0.30914(15) 0.0308(8) Uani 1 1 d . . . . .
C26 C 0.0776(4) 0.4908(3) 0.26123(16) 0.0361(9) Uani 1 1 d . . . . .
H26A H 0.129086 0.512018 0.229883 0.054 Uiso 1 1 calc R U . . .
H26B H -0.021847 0.458586 0.240782 0.054 Uiso 1 1 calc R U . . .
H26C H 0.092105 0.427374 0.282509 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2858(4) 0.6604(3) 0.34238(16) 0.0396(9) Uani 1 1 d . . . . .
H27A H 0.316175 0.733065 0.373469 0.059 Uiso 1 1 calc R U . . .
H27B H 0.338988 0.684820 0.311770 0.059 Uiso 1 1 calc R U . . .
H27C H 0.301486 0.597001 0.363138 0.059 Uiso 1 1 calc R U . . .
C28 C 0.0541(4) 0.5642(4) 0.35884(17) 0.0435(10) Uani 1 1 d . . . . .
H28A H -0.046417 0.528501 0.339678 0.065 Uiso 1 1 calc R U . . .
H28B H 0.085229 0.635020 0.391251 0.065 Uiso 1 1 calc R U . . .
H28C H 0.074413 0.501146 0.377524 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2345(3) 0.4346(3) 0.09291(14) 0.0305(8) Uani 1 1 d . . . . .
C30 C 0.1199(4) 0.4698(4) 0.07371(19) 0.0624(14) Uani 1 1 d . . . . .
H30A H 0.160856 0.559133 0.072744 0.094 Uiso 1 1 calc R U . . .
H30B H 0.065044 0.449086 0.103756 0.094 Uiso 1 1 calc R U . . .
H30C H 0.059388 0.423899 0.032159 0.094 Uiso 1 1 calc R U . . .
C31 C 0.3244(4) 0.4692(4) 0.04759(16) 0.0536(11) Uani 1 1 d . . . . .
H31A H 0.399714 0.447970 0.061377 0.080 Uiso 1 1 calc R U . . .
H31B H 0.364151 0.558587 0.046730 0.080 Uiso 1 1 calc R U . . .
H31C H 0.266766 0.423274 0.005696 0.080 Uiso 1 1 calc R U . . .
C32 C 0.1691(4) 0.2938(3) 0.08927(15) 0.0413(10) Uani 1 1 d . . . . .
H32A H 0.102190 0.266627 0.113905 0.062 Uiso 1 1 calc R U . . .
H32B H 0.242133 0.270966 0.105855 0.062 Uiso 1 1 calc R U . . .
H32C H 0.121077 0.253614 0.045703 0.062 Uiso 1 1 calc R U . . .
C33 C 0.5483(3) 0.4465(3) 0.18172(14) 0.0267(8) Uani 1 1 d . . . . .
C34 C 0.6700(3) 0.5488(3) 0.17908(15) 0.0326(8) Uani 1 1 d . . . . .
H34 H 0.688224 0.629808 0.194427 0.039 Uiso 1 1 calc R U . . .
C35 C 0.7646(4) 0.5340(4) 0.15441(16) 0.0377(9) Uani 1 1 d . . . . .
H35 H 0.847464 0.604588 0.152931 0.045 Uiso 1 1 calc R U . . .
C36 C 0.7388(4) 0.4166(3) 0.13190(16) 0.0370(9) Uani 1 1 d . . . . .
H36 H 0.802710 0.406647 0.113872 0.044 Uiso 1 1 calc R U . . .
C37 C 0.6206(4) 0.3136(3) 0.13551(15) 0.0355(9) Uani 1 1 d . . . . .
H37 H 0.605015 0.232891 0.121317 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5246(3) 0.3274(3) 0.15973(14) 0.0302(8) Uani 1 1 d . . . . .
H38 H 0.442599 0.256240 0.161484 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3425(3) 0.3413(3) 0.24650(14) 0.0269(8) Uani 1 1 d . . . . .
C40 C 0.4269(4) 0.3023(3) 0.28597(15) 0.0308(8) Uani 1 1 d . . . . .
H40 H 0.524179 0.341914 0.290711 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3692(4) 0.2061(3) 0.31823(15) 0.0366(9) Uani 1 1 d . . . . .
H41 H 0.427271 0.180496 0.345286 0.044 Uiso 1 1 calc R U . . .
C42 C 0.2274(4) 0.1471(3) 0.31121(15) 0.0372(9) Uani 1 1 d . . . . .
H42 H 0.188346 0.080623 0.333153 0.045 Uiso 1 1 calc R U . . .
C43 C 0.1428(4) 0.1844(3) 0.27251(15) 0.0348(9) Uani 1 1 d . . . . .
H43 H 0.045333 0.143449 0.267283 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2013(4) 0.2824(3) 0.24124(15) 0.0316(8) Uani 1 1 d . . . . .
H44 H 0.143166 0.309744 0.215618 0.038 Uiso 1 1 calc R U . . .
C45 C 0.7141(3) 0.6951(3) 0.41261(14) 0.0298(8) Uani 1 1 d . . . . .
C46 C 0.8573(3) 0.8108(3) 0.43051(14) 0.0341(9) Uani 1 1 d . . . . .
H46A H 0.845742 0.885993 0.426537 0.041 Uiso 1 1 calc R U . . .
H46B H 0.910970 0.806776 0.401929 0.041 Uiso 1 1 calc R U . . .
C47 C 0.6326(4) 0.7041(4) 0.45698(15) 0.0388(9) Uani 1 1 d . . . . .
H47A H 0.539496 0.630094 0.445921 0.047 Uiso 1 1 calc R U . . .
H47B H 0.619682 0.778601 0.453014 0.047 Uiso 1 1 calc R U . . .
C48 C 0.7318(4) 0.5796(3) 0.41839(15) 0.0401(9) Uani 1 1 d . . . . .
H48A H 0.782748 0.572386 0.389142 0.048 Uiso 1 1 calc R U . . .
H48B H 0.639251 0.504877 0.407357 0.048 Uiso 1 1 calc R U . . .
C49 C 0.9367(4) 0.8187(3) 0.49800(15) 0.0382(9) Uani 1 1 d . . . . .
H49 H 1.030049 0.894288 0.509424 0.046 Uiso 1 1 calc R U . . .
C50 C 0.8543(4) 0.8267(3) 0.54140(15) 0.0395(9) Uani 1 1 d . . . . .
H50A H 0.905462 0.833038 0.585057 0.047 Uiso 1 1 calc R U . . .
H50B H 0.842836 0.901978 0.537935 0.047 Uiso 1 1 calc R U . . .
C51 C 0.7125(4) 0.7125(4) 0.52456(15) 0.0429(10) Uani 1 1 d . . . . .
H51 H 0.659059 0.718158 0.553468 0.051 Uiso 1 1 calc R U . . .
C52 C 0.7298(4) 0.5957(4) 0.52982(17) 0.0485(11) Uani 1 1 d . . . . .
H52A H 0.637164 0.521112 0.518594 0.058 Uiso 1 1 calc R U . . .
H52B H 0.779260 0.598899 0.573325 0.058 Uiso 1 1 calc R U . . .
C53 C 0.8132(4) 0.5876(4) 0.48576(16) 0.0419(10) Uani 1 1 d . . . . .
H53 H 0.825463 0.511935 0.489433 0.050 Uiso 1 1 calc R U . . .
C54 C 0.9553(4) 0.7033(4) 0.50335(16) 0.0416(10) Uani 1 1 d . . . . .
H54A H 1.007246 0.708060 0.546629 0.050 Uiso 1 1 calc R U . . .
H54B H 1.009777 0.698757 0.475252 0.050 Uiso 1 1 calc R U . . .
C1A C 0.3591(9) 0.7551(8) 0.5206(4) 0.059(2) Uani 0.5 1 d D U P A -1
H1AA H 0.274341 0.743989 0.530608 0.088 Uiso 0.5 1 calc R U P A -1
H1AB H 0.415671 0.735923 0.554657 0.088 Uiso 0.5 1 calc R U P A -1
H1AC H 0.333940 0.699276 0.481942 0.088 Uiso 0.5 1 calc R U P A -1
C1B C 0.4407(17) 0.8866(14) 0.5121(9) 0.046(3) Uani 0.5 1 d D U P A -1
C1C C 0.373(2) 0.9464(18) 0.4793(13) 0.068(5) Uani 0.5 1 d D U P A -1
H1C H 0.274071 0.904117 0.462961 0.082 Uiso 0.5 1 calc R U P A -1
C1D C 0.448(2) 1.066(2) 0.4707(14) 0.077(7) Uani 0.5 1 d D U P A -1
H1D H 0.399402 1.107280 0.450365 0.092 Uiso 0.5 1 calc R U P A -1
C1E C 0.592(2) 1.1293(18) 0.4905(11) 0.077(6) Uani 0.5 1 d D U P A -1
H1E H 0.642873 1.207483 0.478940 0.093 Uiso 0.5 1 calc R U P A -1
C1F C 0.659(2) 1.0749(18) 0.5278(14) 0.066(5) Uani 0.5 1 d D U P A -1
H1F H 0.757014 1.119026 0.546386 0.079 Uiso 0.5 1 calc R U P A -1
C1G C 0.5821(18) 0.9556(17) 0.5376(13) 0.044(4) Uani 0.5 1 d D U P A -1
H1G H 0.629417 0.919026 0.563273 0.053 Uiso 0.5 1 calc R U P A -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 P1 2.8978(11) . ?
Sc1 O1 1.925(2) . ?
Sc1 O2 1.911(2) . ?
Sc1 N1 2.204(3) . ?
Sc1 N2 2.161(3) . ?
P1 N1 1.607(3) . ?
P1 N2 1.648(3) . ?
P1 C33 1.797(3) . ?
P1 C39 1.804(3) . ?
O1 C15 1.363(4) . ?
O2 C1 1.355(4) . ?
N1 C29 1.504(4) . ?
N2 N3 1.392(3) . ?
N3 N4 1.248(3) . ?
N4 C45 1.485(4) . ?
C1 C2 1.422(4) . ?
C1 C6 1.423(4) . ?
C2 C3 1.386(5) . ?
C2 C11 1.539(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(5) . ?
C6 C7 1.545(4) . ?
C7 C8 1.543(5) . ?
C7 C9 1.542(4) . ?
C7 C10 1.527(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.531(4) . ?
C11 C13 1.534(5) . ?
C11 C14 1.546(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.424(5) . ?
C15 C20 1.421(4) . ?
C16 C17 1.388(5) . ?
C16 C21 1.538(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(5) . ?
C20 C25 1.544(5) . ?
C21 C22 1.537(5) . ?
C21 C23 1.537(4) . ?
C21 C24 1.532(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.538(5) . ?
C25 C27 1.533(5) . ?
C25 C28 1.526(5) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.510(5) . ?
C29 C31 1.533(5) . ?
C29 C32 1.527(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.390(4) . ?
C33 C38 1.406(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(4) . ?
C39 C44 1.386(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.532(4) . ?
C45 C47 1.531(5) . ?
C45 C48 1.520(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C49 1.537(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C51 1.539(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C53 1.542(5) . ?
C49 H49 1.0000 . ?
C49 C50 1.518(5) . ?
C49 C54 1.523(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.515(5) . ?
C51 H51 1.0000 . ?
C51 C52 1.532(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.538(5) . ?
C53 H53 1.0000 . ?
C53 C54 1.526(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.495(14) . ?
C1B C1C 1.393(9) . ?
C1B C1G 1.373(9) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.371(10) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.386(10) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.382(10) . ?
C1F H1F 0.9500 . ?
C1F C1G 1.378(9) . ?
C1G H1G 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 P1 128.29(7) . . ?
O1 Sc1 N1 109.62(9) . . ?
O1 Sc1 N2 132.24(10) . . ?
O2 Sc1 P1 117.11(7) . . ?
O2 Sc1 O1 113.30(9) . . ?
O2 Sc1 N1 118.31(10) . . ?
O2 Sc1 N2 108.24(10) . . ?
N1 Sc1 P1 33.33(7) . . ?
N2 Sc1 P1 34.26(7) . . ?
N2 Sc1 N1 67.55(9) . . ?
N1 P1 Sc1 48.91(9) . . ?
N1 P1 N2 96.41(13) . . ?
N1 P1 C33 116.10(14) . . ?
N1 P1 C39 118.51(14) . . ?
N2 P1 Sc1 47.56(9) . . ?
N2 P1 C33 110.69(14) . . ?
N2 P1 C39 110.44(14) . . ?
C33 P1 Sc1 124.39(11) . . ?
C33 P1 C39 104.54(15) . . ?
C39 P1 Sc1 130.31(11) . . ?
C15 O1 Sc1 165.28(19) . . ?
C1 O2 Sc1 163.3(2) . . ?
P1 N1 Sc1 97.76(11) . . ?
C29 N1 Sc1 133.9(2) . . ?
C29 N1 P1 126.8(2) . . ?
P1 N2 Sc1 98.17(12) . . ?
N3 N2 Sc1 148.0(2) . . ?
N3 N2 P1 113.1(2) . . ?
N4 N3 N2 112.3(3) . . ?
N3 N4 C45 112.6(3) . . ?
O2 C1 C2 119.3(3) . . ?
O2 C1 C6 120.7(3) . . ?
C2 C1 C6 120.1(3) . . ?
C1 C2 C11 121.6(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C11 119.8(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.3(3) . . ?
C6 C5 H5 118.3 . . ?
C1 C6 C7 127.6(3) . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C7 115.0(3) . . ?
C8 C7 C6 109.3(3) . . ?
C9 C7 C6 108.0(3) . . ?
C9 C7 C8 108.9(3) . . ?
C10 C7 C6 117.3(3) . . ?
C10 C7 C8 105.8(3) . . ?
C10 C7 C9 107.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C14 109.9(3) . . ?
C12 C11 C2 112.1(3) . . ?
C12 C11 C13 106.3(3) . . ?
C12 C11 C14 107.0(3) . . ?
C13 C11 C2 109.9(3) . . ?
C13 C11 C14 111.6(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 C16 120.3(3) . . ?
O1 C15 C20 119.3(3) . . ?
C20 C15 C16 120.4(3) . . ?
C15 C16 C21 123.1(3) . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 C21 118.8(3) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.7(3) . . ?
C20 C19 H19 118.6 . . ?
C15 C20 C25 122.7(3) . . ?
C19 C20 C15 117.7(3) . . ?
C19 C20 C25 119.4(3) . . ?
C22 C21 C16 112.4(3) . . ?
C22 C21 C23 106.8(3) . . ?
C23 C21 C16 110.0(3) . . ?
C24 C21 C16 110.5(3) . . ?
C24 C21 C22 106.4(3) . . ?
C24 C21 C23 110.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C20 109.3(3) . . ?
C27 C25 C20 111.8(3) . . ?
C27 C25 C26 111.0(3) . . ?
C28 C25 C20 112.2(3) . . ?
C28 C25 C26 106.0(3) . . ?
C28 C25 C27 106.4(3) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 106.9(3) . . ?
N1 C29 C31 109.9(3) . . ?
N1 C29 C32 113.8(3) . . ?
C30 C29 C31 110.5(3) . . ?
C30 C29 C32 108.9(3) . . ?
C32 C29 C31 106.9(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P1 119.1(3) . . ?
C34 C33 C38 118.6(3) . . ?
C38 C33 P1 122.2(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
C40 C39 P1 119.3(3) . . ?
C44 C39 P1 122.2(3) . . ?
C44 C39 C40 118.3(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C39 C44 C43 121.5(3) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
N4 C45 C46 107.2(3) . . ?
N4 C45 C47 105.4(3) . . ?
N4 C45 C48 116.1(3) . . ?
C47 C45 C46 108.7(3) . . ?
C48 C45 C46 109.7(3) . . ?
C48 C45 C47 109.4(3) . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C45 C46 C49 109.8(3) . . ?
H46A C46 H46B 108.2 . . ?
C49 C46 H46A 109.7 . . ?
C49 C46 H46B 109.7 . . ?
C45 C47 H47A 109.7 . . ?
C45 C47 H47B 109.7 . . ?
C45 C47 C51 109.7(3) . . ?
H47A C47 H47B 108.2 . . ?
C51 C47 H47A 109.7 . . ?
C51 C47 H47B 109.7 . . ?
C45 C48 H48A 109.7 . . ?
C45 C48 H48B 109.7 . . ?
C45 C48 C53 109.8(3) . . ?
H48A C48 H48B 108.2 . . ?
C53 C48 H48A 109.7 . . ?
C53 C48 H48B 109.7 . . ?
C46 C49 H49 109.5 . . ?
C50 C49 C46 109.2(3) . . ?
C50 C49 H49 109.5 . . ?
C50 C49 C54 109.9(3) . . ?
C54 C49 C46 109.2(3) . . ?
C54 C49 H49 109.5 . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 C49 110.0(3) . . ?
C51 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
C47 C51 H51 109.6 . . ?
C50 C51 C47 109.4(3) . . ?
C50 C51 H51 109.6 . . ?
C50 C51 C52 109.8(3) . . ?
C52 C51 C47 108.9(3) . . ?
C52 C51 H51 109.6 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
C51 C52 C53 109.5(3) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
C48 C53 H53 109.7 . . ?
C52 C53 C48 108.4(3) . . ?
C52 C53 H53 109.7 . . ?
C54 C53 C48 110.0(3) . . ?
C54 C53 C52 109.2(3) . . ?
C54 C53 H53 109.7 . . ?
C49 C54 C53 109.7(3) . . ?
C49 C54 H54A 109.7 . . ?
C49 C54 H54B 109.7 . . ?
C53 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1C C1B C1A 120.0(10) . . ?
C1G C1B C1A 123.1(10) . . ?
C1G C1B C1C 116.9(9) . . ?
C1B C1C H1C 120.0 . . ?
C1D C1C C1B 119.9(10) . . ?
C1D C1C H1C 120.0 . . ?
C1C C1D H1D 118.9 . . ?
C1C C1D C1E 122.2(11) . . ?
C1E C1D H1D 118.9 . . ?
C1D C1E H1E 121.1 . . ?
C1F C1E C1D 117.8(10) . . ?
C1F C1E H1E 121.1 . . ?
C1E C1F H1F 120.5 . . ?
C1G C1F C1E 118.9(10) . . ?
C1G C1F H1F 120.5 . . ?
C1B C1G C1F 123.5(9) . . ?
C1B C1G H1G 118.2 . . ?
C1F C1G H1G 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 P1 N1 C29 167.3(3) . . . . ?
Sc1 P1 N2 N3 172.8(3) . . . . ?
Sc1 P1 C33 C34 23.1(3) . . . . ?
Sc1 P1 C33 C38 -152.4(2) . . . . ?
Sc1 P1 C39 C40 -127.6(2) . . . . ?
Sc1 P1 C39 C44 48.8(3) . . . . ?
Sc1 O1 C15 C16 115.5(7) . . . . ?
Sc1 O1 C15 C20 -64.3(9) . . . . ?
Sc1 O2 C1 C2 -171.3(5) . . . . ?
Sc1 O2 C1 C6 8.9(9) . . . . ?
Sc1 N1 C29 C30 -39.8(4) . . . . ?
Sc1 N1 C29 C31 80.2(4) . . . . ?
Sc1 N1 C29 C32 -160.0(2) . . . . ?
Sc1 N2 N3 N4 -14.6(5) . . . . ?
P1 N1 C29 C30 157.8(3) . . . . ?
P1 N1 C29 C31 -82.2(3) . . . . ?
P1 N1 C29 C32 37.6(4) . . . . ?
P1 N2 N3 N4 178.8(2) . . . . ?
P1 C33 C34 C35 -174.5(3) . . . . ?
P1 C33 C38 C37 174.9(2) . . . . ?
P1 C39 C40 C41 177.2(2) . . . . ?
P1 C39 C44 C43 -178.4(2) . . . . ?
O1 C15 C16 C17 -179.4(3) . . . . ?
O1 C15 C16 C21 1.7(4) . . . . ?
O1 C15 C20 C19 178.9(3) . . . . ?
O1 C15 C20 C25 -5.0(4) . . . . ?
O2 C1 C2 C3 179.0(3) . . . . ?
O2 C1 C2 C11 -2.0(4) . . . . ?
O2 C1 C6 C5 -179.3(3) . . . . ?
O2 C1 C6 C7 3.5(5) . . . . ?
N1 P1 N2 Sc1 -2.82(14) . . . . ?
N1 P1 N2 N3 170.0(2) . . . . ?
N1 P1 C33 C34 79.6(3) . . . . ?
N1 P1 C33 C38 -95.8(3) . . . . ?
N1 P1 C39 C40 173.8(2) . . . . ?
N1 P1 C39 C44 -9.9(3) . . . . ?
N2 P1 N1 Sc1 2.76(13) . . . . ?
N2 P1 N1 C29 170.1(3) . . . . ?
N2 P1 C33 C34 -28.9(3) . . . . ?
N2 P1 C33 C38 155.6(2) . . . . ?
N2 P1 C39 C40 -76.5(3) . . . . ?
N2 P1 C39 C44 99.9(3) . . . . ?
N2 N3 N4 C45 175.5(2) . . . . ?
N3 N4 C45 C46 133.7(3) . . . . ?
N3 N4 C45 C47 -110.6(3) . . . . ?
N3 N4 C45 C48 10.7(4) . . . . ?
N4 C45 C46 C49 173.4(3) . . . . ?
N4 C45 C47 C51 -174.3(3) . . . . ?
N4 C45 C48 C53 -179.6(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C11 C12 -177.5(3) . . . . ?
C1 C2 C11 C13 -59.5(4) . . . . ?
C1 C2 C11 C14 63.7(4) . . . . ?
C1 C6 C7 C8 -130.4(3) . . . . ?
C1 C6 C7 C9 111.2(4) . . . . ?
C1 C6 C7 C10 -10.1(5) . . . . ?
C2 C1 C6 C5 0.8(5) . . . . ?
C2 C1 C6 C7 -176.4(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C2 C11 C12 1.5(4) . . . . ?
C3 C2 C11 C13 119.5(3) . . . . ?
C3 C2 C11 C14 -117.3(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C4 C5 C6 C7 177.8(3) . . . . ?
C5 C6 C7 C8 52.3(4) . . . . ?
C5 C6 C7 C9 -66.1(4) . . . . ?
C5 C6 C7 C10 172.6(3) . . . . ?
C6 C1 C2 C3 -1.1(5) . . . . ?
C6 C1 C2 C11 177.9(3) . . . . ?
C11 C2 C3 C4 -178.7(3) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C15 C16 C21 C22 177.7(3) . . . . ?
C15 C16 C21 C23 58.9(4) . . . . ?
C15 C16 C21 C24 -63.6(4) . . . . ?
C15 C20 C25 C26 -58.5(4) . . . . ?
C15 C20 C25 C27 64.8(4) . . . . ?
C15 C20 C25 C28 -175.8(3) . . . . ?
C16 C15 C20 C19 -1.0(4) . . . . ?
C16 C15 C20 C25 175.2(3) . . . . ?
C16 C17 C18 C19 -2.4(5) . . . . ?
C17 C16 C21 C22 -1.2(4) . . . . ?
C17 C16 C21 C23 -120.0(3) . . . . ?
C17 C16 C21 C24 117.5(3) . . . . ?
C17 C18 C19 C20 1.9(5) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C18 C19 C20 C25 -176.5(3) . . . . ?
C19 C20 C25 C26 117.5(3) . . . . ?
C19 C20 C25 C27 -119.1(3) . . . . ?
C19 C20 C25 C28 0.3(4) . . . . ?
C20 C15 C16 C17 0.5(4) . . . . ?
C20 C15 C16 C21 -178.5(3) . . . . ?
C21 C16 C17 C18 -179.8(3) . . . . ?
C33 P1 N1 Sc1 -114.04(14) . . . . ?
C33 P1 N1 C29 53.2(3) . . . . ?
C33 P1 N2 Sc1 118.22(13) . . . . ?
C33 P1 N2 N3 -68.9(2) . . . . ?
C33 P1 C39 C40 42.6(3) . . . . ?
C33 P1 C39 C44 -141.0(3) . . . . ?
C33 C34 C35 C36 0.1(5) . . . . ?
C34 C33 C38 C37 -0.6(5) . . . . ?
C34 C35 C36 C37 -1.8(5) . . . . ?
C35 C36 C37 C38 2.2(5) . . . . ?
C36 C37 C38 C33 -1.0(5) . . . . ?
C38 C33 C34 C35 1.1(5) . . . . ?
C39 P1 N1 Sc1 120.21(14) . . . . ?
C39 P1 N1 C29 -72.5(3) . . . . ?
C39 P1 N2 Sc1 -126.49(13) . . . . ?
C39 P1 N2 N3 46.3(3) . . . . ?
C39 P1 C33 C34 -147.8(3) . . . . ?
C39 P1 C33 C38 36.7(3) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C39 C44 C43 -2.0(5) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C42 C43 C44 -0.7(5) . . . . ?
C42 C43 C44 C39 2.0(5) . . . . ?
C44 C39 C40 C41 0.7(5) . . . . ?
C45 C46 C49 C50 -60.2(4) . . . . ?
C45 C46 C49 C54 60.0(4) . . . . ?
C45 C47 C51 C50 60.0(4) . . . . ?
C45 C47 C51 C52 -60.1(4) . . . . ?
C45 C48 C53 C52 60.6(4) . . . . ?
C45 C48 C53 C54 -58.8(4) . . . . ?
C46 C45 C47 C51 -59.6(4) . . . . ?
C46 C45 C48 C53 58.6(4) . . . . ?
C46 C49 C50 C51 60.2(4) . . . . ?
C46 C49 C54 C53 -59.9(4) . . . . ?
C47 C45 C46 C49 59.9(4) . . . . ?
C47 C45 C48 C53 -60.5(4) . . . . ?
C47 C51 C52 C53 60.7(4) . . . . ?
C48 C45 C46 C49 -59.7(4) . . . . ?
C48 C45 C47 C51 60.1(4) . . . . ?
C48 C53 C54 C49 59.4(4) . . . . ?
C49 C50 C51 C47 -60.2(4) . . . . ?
C49 C50 C51 C52 59.3(4) . . . . ?
C50 C49 C54 C53 59.8(4) . . . . ?
C50 C51 C52 C53 -59.1(4) . . . . ?
C51 C52 C53 C48 -60.8(4) . . . . ?
C51 C52 C53 C54 59.1(4) . . . . ?
C52 C53 C54 C49 -59.5(4) . . . . ?
C54 C49 C50 C51 -59.6(4) . . . . ?
C1A C1B C1C C1D -178.8(18) . . . . ?
C1A C1B C1G C1F 177.0(17) . . . . ?
C1B C1C C1D C1E 4(3) . . . . ?
C1C C1B C1G C1F -6(3) . . . . ?
C1C C1D C1E C1F -9(3) . . . . ?
C1D C1E C1F C1G 7(2) . . . . ?
C1E C1F C1G C1B 0(3) . . . . ?
C1G C1B C1C C1D 4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# 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_Complex_8_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2389521'
loop_
_audit_author_name
_audit_author_address
'Yiwen Guan'
;Soochow university
China
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H70 N2 O2 P Sc Si'
_chemical_formula_sum            'C47 H70 N2 O2 P Sc Si'
_chemical_formula_weight         799.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.237(4)
_cell_length_b                   10.5045(10)
_cell_length_c                   21.735(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.852(4)
_cell_angle_gamma                90
_cell_volume                     9179.1(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9487
_cell_measurement_temperature    153
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1855 before and 0.0819 after correction.
The Ratio of minimum to maximum transmission is 0.9311.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1396
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.271
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                5811
_reflns_number_total             10545
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10545
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.015
_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)+(0.0460P)²+10.7379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1349
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C32, C29
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
 C30, C29
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
 C29, C31
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
 C29, N1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C41(H41), C37(H37), C43(H43), C3(H3), C17(H17), C47(H47), C39(H39),
 C40(H40), C18(H18), C38(H38), C44(H44), C5(H5), C4(H4), C45(H45), C46(H46)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C28(H28A,H28B,
 H28C), C9(H9A,H9B,H9C), C32(H32A,H32B,H32C), C10(H10A,H10B,H10C), C27(H27A,
 H27B,H27C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C30(H30A,H30B,H30C),
 C22(H22A,H22B,H22C), C35(H35A,H35B,H35C), C23(H23A,H23B,H23C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.37362(2) 0.26399(5) 0.67936(2) 0.02400(14) Uani 1 1 d . . . . .
P1 P 0.37560(2) 0.41735(7) 0.78448(3) 0.02571(18) Uani 1 1 d . . . . .
Si1 Si 0.42908(2) 0.22233(8) 0.83124(4) 0.0345(2) Uani 1 1 d . . . . .
O2 O 0.40900(4) 0.24963(17) 0.63548(8) 0.0275(4) Uani 1 1 d . . . . .
O1 O 0.33266(4) 0.18074(18) 0.63864(8) 0.0299(5) Uani 1 1 d . . . . .
N2 N 0.39500(5) 0.2863(2) 0.77910(10) 0.0263(5) Uani 1 1 d . . . . .
N1 N 0.35831(5) 0.4420(2) 0.71114(10) 0.0243(5) Uani 1 1 d . U . . .
C29 C 0.33758(6) 0.5518(2) 0.68020(12) 0.0236(5) Uani 1 1 d . U . . .
C15 C 0.43254(7) 0.2080(3) 0.60582(12) 0.0250(6) Uani 1 1 d . . . . .
C1 C 0.31201(7) 0.0848(3) 0.61292(12) 0.0267(6) Uani 1 1 d . . . . .
C20 C 0.44982(7) 0.2998(3) 0.57705(12) 0.0265(6) Uani 1 1 d . . . . .
C42 C 0.34743(7) 0.3976(3) 0.83771(12) 0.0281(7) Uani 1 1 d . . . . .
C16 C 0.43982(7) 0.0769(3) 0.60295(13) 0.0307(7) Uani 1 1 d . . . . .
C7 C 0.29900(7) 0.0387(3) 0.72257(13) 0.0291(7) Uani 1 1 d . . . . .
C36 C 0.40352(7) 0.5439(3) 0.81971(12) 0.0258(6) Uani 1 1 d . . . . .
C6 C 0.30481(7) 0.0637(3) 0.54677(13) 0.0318(7) Uani 1 1 d . . . . .
C25 C 0.44357(7) 0.4437(3) 0.58001(13) 0.0290(7) Uani 1 1 d . . . . .
C2 C 0.29760(6) 0.0059(3) 0.65280(12) 0.0262(6) Uani 1 1 d . . . . .
C8 C 0.33426(7) 0.0262(3) 0.76318(13) 0.0351(7) Uani 1 1 d . . . . .
H8A H 0.343006 -0.058600 0.757323 0.053 Uiso 1 1 calc R U . . .
H8B H 0.333783 0.038147 0.807689 0.053 Uiso 1 1 calc R U . . .
H8C H 0.348584 0.091057 0.750549 0.053 Uiso 1 1 calc R U . . .
C19 C 0.47262(7) 0.2560(3) 0.54366(13) 0.0329(7) Uani 1 1 d . . . . .
H19 H 0.484154 0.315885 0.523697 0.039 Uiso 1 1 calc R U . . .
C41 C 0.39872(7) 0.6214(3) 0.86837(13) 0.0315(7) Uani 1 1 d . . . . .
H41 H 0.379531 0.610183 0.885211 0.038 Uiso 1 1 calc R U . . .
C37 C 0.43185(7) 0.5628(3) 0.79604(13) 0.0350(7) Uani 1 1 d . . . . .
H37 H 0.435457 0.511229 0.762297 0.042 Uiso 1 1 calc R U . . .
C43 C 0.32288(7) 0.4848(3) 0.84284(13) 0.0351(7) Uani 1 1 d . . . . .
H43 H 0.319593 0.557800 0.816372 0.042 Uiso 1 1 calc R U . . .
C3 C 0.28128(7) -0.1030(3) 0.62675(13) 0.0325(7) Uani 1 1 d . . . . .
H3 H 0.272315 -0.158927 0.653032 0.039 Uiso 1 1 calc R U . . .
C17 C 0.46312(7) 0.0422(3) 0.56826(14) 0.0392(8) Uani 1 1 d . . . . .
H17 H 0.468117 -0.045499 0.565210 0.047 Uiso 1 1 calc R U . . .
C47 C 0.35150(7) 0.2912(3) 0.87682(14) 0.0382(8) Uani 1 1 d . . . . .
H47 H 0.367763 0.229119 0.873456 0.046 Uiso 1 1 calc R U . . .
C26 C 0.44686(8) 0.4874(3) 0.64813(13) 0.0399(8) Uani 1 1 d . . . . .
H26A H 0.429630 0.446461 0.665855 0.060 Uiso 1 1 calc R U . . .
H26B H 0.444209 0.580063 0.649099 0.060 Uiso 1 1 calc R U . . .
H26C H 0.468858 0.463815 0.673140 0.060 Uiso 1 1 calc R U . . .
C39 C 0.44970(8) 0.7308(3) 0.86958(15) 0.0409(8) Uani 1 1 d . . . . .
H39 H 0.465610 0.793753 0.887216 0.049 Uiso 1 1 calc R U . . .
C40 C 0.42151(8) 0.7148(3) 0.89271(14) 0.0395(8) Uani 1 1 d . . . . .
H40 H 0.417707 0.768385 0.925614 0.047 Uiso 1 1 calc R U . . .
C31 C 0.34652(8) 0.6784(3) 0.71459(14) 0.0381(7) Uani 1 1 d . U . . .
H31A H 0.340128 0.675700 0.755385 0.057 Uiso 1 1 calc R U . . .
H31B H 0.334613 0.747767 0.688995 0.057 Uiso 1 1 calc R U . . .
H31C H 0.370537 0.692722 0.721422 0.057 Uiso 1 1 calc R U . . .
C28 C 0.46900(8) 0.5218(3) 0.55407(15) 0.0427(8) Uani 1 1 d . . . . .
H28A H 0.491476 0.502037 0.578161 0.064 Uiso 1 1 calc R U . . .
H28B H 0.464542 0.612702 0.557928 0.064 Uiso 1 1 calc R U . . .
H28C H 0.467218 0.500396 0.509553 0.064 Uiso 1 1 calc R U . . .
C9 C 0.28576(8) 0.1741(3) 0.72771(14) 0.0414(8) Uani 1 1 d . . . . .
H9A H 0.299738 0.235257 0.711440 0.062 Uiso 1 1 calc R U . . .
H9B H 0.286254 0.193466 0.772016 0.062 Uiso 1 1 calc R U . . .
H9C H 0.262840 0.180004 0.702947 0.062 Uiso 1 1 calc R U . . .
C32 C 0.30016(6) 0.5214(3) 0.67188(14) 0.0367(7) Uani 1 1 d . U . . .
H32A H 0.294894 0.442537 0.647611 0.055 Uiso 1 1 calc R U . . .
H32B H 0.286925 0.591431 0.649319 0.055 Uiso 1 1 calc R U . . .
H32C H 0.294938 0.510917 0.713425 0.055 Uiso 1 1 calc R U . . .
C18 C 0.47900(8) 0.1283(3) 0.53863(14) 0.0402(8) Uani 1 1 d . . . . .
H18 H 0.494346 0.100591 0.514691 0.048 Uiso 1 1 calc R U . . .
C38 C 0.45477(8) 0.6554(3) 0.82079(14) 0.0401(8) Uani 1 1 d . . . . .
H38 H 0.474020 0.667018 0.804209 0.048 Uiso 1 1 calc R U . . .
C10 C 0.27722(8) -0.0523(3) 0.75170(14) 0.0426(8) Uani 1 1 d . . . . .
H10A H 0.254459 -0.051767 0.725966 0.064 Uiso 1 1 calc R U . . .
H10B H 0.277063 -0.024397 0.794650 0.064 Uiso 1 1 calc R U . . .
H10C H 0.286298 -0.138766 0.753004 0.064 Uiso 1 1 calc R U . . .
C44 C 0.30315(7) 0.4671(3) 0.88582(14) 0.0426(8) Uani 1 1 d . . . . .
H44 H 0.286192 0.526808 0.888275 0.051 Uiso 1 1 calc R U . . .
C5 C 0.28835(7) -0.0481(3) 0.52476(14) 0.0385(8) Uani 1 1 d . . . . .
H5 H 0.284349 -0.066753 0.480950 0.046 Uiso 1 1 calc R U . . .
C27 C 0.40903(7) 0.4749(3) 0.53983(14) 0.0393(8) Uani 1 1 d . . . . .
H27A H 0.408422 0.455354 0.495492 0.059 Uiso 1 1 calc R U . . .
H27B H 0.404303 0.565456 0.544070 0.059 Uiso 1 1 calc R U . . .
H27C H 0.392275 0.423685 0.554213 0.059 Uiso 1 1 calc R U . . .
C4 C 0.27763(7) -0.1327(3) 0.56406(14) 0.0384(8) Uani 1 1 d . . . . .
H4 H 0.267781 -0.211170 0.548044 0.046 Uiso 1 1 calc R U . . .
C21 C 0.42576(8) -0.0344(3) 0.63510(15) 0.0408(8) Uani 1 1 d . . . . .
C34 C 0.43904(8) 0.3076(3) 0.90724(14) 0.0440(8) Uani 1 1 d . . . . .
H34A H 0.449099 0.390108 0.901577 0.066 Uiso 1 1 calc R U . . .
H34B H 0.454712 0.256996 0.938220 0.066 Uiso 1 1 calc R U . . .
H34C H 0.418609 0.321148 0.922322 0.066 Uiso 1 1 calc R U . . .
C11 C 0.31394(8) 0.1594(3) 0.50006(14) 0.0462(9) Uani 1 1 d . . . . .
C33 C 0.46562(8) 0.2268(3) 0.79535(15) 0.0470(9) Uani 1 1 d . . . . .
H33A H 0.459790 0.189259 0.753052 0.071 Uiso 1 1 calc R U . . .
H33B H 0.483856 0.178334 0.821618 0.071 Uiso 1 1 calc R U . . .
H33C H 0.472614 0.315350 0.792301 0.071 Uiso 1 1 calc R U . . .
C45 C 0.30809(8) 0.3628(4) 0.92508(15) 0.0489(9) Uani 1 1 d . . . . .
H45 H 0.294871 0.351742 0.955324 0.059 Uiso 1 1 calc R U . . .
C30 C 0.34502(8) 0.5668(3) 0.61400(13) 0.0405(8) Uani 1 1 d . U . . .
H30A H 0.368578 0.587653 0.618237 0.061 Uiso 1 1 calc R U . . .
H30B H 0.331271 0.635367 0.591210 0.061 Uiso 1 1 calc R U . . .
H30C H 0.339929 0.486935 0.590543 0.061 Uiso 1 1 calc R U . . .
C22 C 0.39956(8) -0.0001(3) 0.67271(16) 0.0498(9) Uani 1 1 d . . . . .
H22A H 0.408584 0.064816 0.704253 0.075 Uiso 1 1 calc R U . . .
H22B H 0.393773 -0.076345 0.693956 0.075 Uiso 1 1 calc R U . . .
H22C H 0.379619 0.033028 0.643919 0.075 Uiso 1 1 calc R U . . .
C35 C 0.42094(8) 0.0551(3) 0.84965(15) 0.0491(9) Uani 1 1 d . . . . .
H35A H 0.401849 0.051612 0.869573 0.074 Uiso 1 1 calc R U . . .
H35B H 0.440577 0.019885 0.878539 0.074 Uiso 1 1 calc R U . . .
H35C H 0.416087 0.005123 0.810599 0.074 Uiso 1 1 calc R U . . .
C46 C 0.33199(8) 0.2750(3) 0.92071(15) 0.0488(9) Uani 1 1 d . . . . .
H46 H 0.335234 0.202861 0.947740 0.059 Uiso 1 1 calc R U . . .
C23 C 0.45462(9) -0.0981(3) 0.68197(18) 0.0642(11) Uani 1 1 d . . . . .
H23A H 0.471519 -0.126207 0.659587 0.096 Uiso 1 1 calc R U . . .
H23B H 0.446236 -0.171744 0.701356 0.096 Uiso 1 1 calc R U . . .
H23C H 0.464507 -0.036926 0.714862 0.096 Uiso 1 1 calc R U . . .
C12 C 0.29745(10) 0.1274(4) 0.43096(14) 0.0671(12) Uani 1 1 d . . . . .
H12A H 0.301933 0.195865 0.403378 0.101 Uiso 1 1 calc R U . . .
H12B H 0.273380 0.118695 0.426552 0.101 Uiso 1 1 calc R U . . .
H12C H 0.306555 0.047232 0.419041 0.101 Uiso 1 1 calc R U . . .
C13 C 0.35163(9) 0.1609(4) 0.50416(16) 0.0760(13) Uani 1 1 d . . . . .
H13A H 0.358767 0.076979 0.492618 0.114 Uiso 1 1 calc R U . . .
H13B H 0.363316 0.181642 0.547375 0.114 Uiso 1 1 calc R U . . .
H13C H 0.356835 0.225174 0.475106 0.114 Uiso 1 1 calc R U . . .
C24 C 0.40930(10) -0.1320(3) 0.58536(19) 0.0687(12) Uani 1 1 d . . . . .
H24A H 0.391240 -0.090997 0.554852 0.103 Uiso 1 1 calc R U . . .
H24B H 0.400286 -0.202307 0.606074 0.103 Uiso 1 1 calc R U . . .
H24C H 0.425862 -0.165110 0.563390 0.103 Uiso 1 1 calc R U . . .
C14 C 0.30133(11) 0.2921(4) 0.51270(16) 0.0750(13) Uani 1 1 d . . . . .
H14A H 0.309868 0.355173 0.487050 0.112 Uiso 1 1 calc R U . . .
H14B H 0.309117 0.313124 0.557488 0.112 Uiso 1 1 calc R U . . .
H14C H 0.276962 0.292888 0.501633 0.112 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 P1 2.7819(9) . ?
Sc1 O2 1.9183(17) . ?
Sc1 O1 1.9330(18) . ?
Sc1 N2 2.164(2) . ?
Sc1 N1 2.137(2) . ?
P1 N2 1.610(2) . ?
P1 N1 1.616(2) . ?
P1 C42 1.825(3) . ?
P1 C36 1.813(3) . ?
Si1 N2 1.732(2) . ?
Si1 C34 1.844(3) . ?
Si1 C33 1.845(3) . ?
Si1 C35 1.849(3) . ?
O2 C15 1.352(3) . ?
O1 C1 1.357(3) . ?
N1 C29 1.503(3) . ?
C29 C31 1.529(4) . ?
C29 C32 1.547(4) . ?
C29 C30 1.545(4) . ?
C15 C20 1.424(4) . ?
C15 C16 1.413(4) . ?
C1 C6 1.419(4) . ?
C1 C2 1.422(4) . ?
C20 C25 1.537(4) . ?
C20 C19 1.388(4) . ?
C42 C43 1.388(4) . ?
C42 C47 1.391(4) . ?
C16 C17 1.395(4) . ?
C16 C21 1.540(4) . ?
C7 C2 1.544(4) . ?
C7 C8 1.530(4) . ?
C7 C9 1.536(4) . ?
C7 C10 1.541(4) . ?
C36 C41 1.384(4) . ?
C36 C37 1.391(4) . ?
C6 C5 1.387(4) . ?
C6 C11 1.534(4) . ?
C25 C26 1.527(4) . ?
C25 C28 1.534(4) . ?
C25 C27 1.531(4) . ?
C2 C3 1.382(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.375(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.380(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.388(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.375(4) . ?
C39 C38 1.377(4) . ?
C40 H40 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C18 H18 0.9500 . ?
C38 H38 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.375(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.372(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C4 H4 0.9500 . ?
C21 C22 1.535(4) . ?
C21 C23 1.537(5) . ?
C21 C24 1.534(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C11 C12 1.542(4) . ?
C11 C13 1.537(5) . ?
C11 C14 1.534(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.369(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C46 H46 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
O2 Sc1 P1 124.56(6) . . ?
O2 Sc1 O1 114.87(8) . . ?
O2 Sc1 N2 108.74(8) . . ?
O2 Sc1 N1 122.80(8) . . ?
O1 Sc1 P1 120.07(6) . . ?
O1 Sc1 N2 128.86(8) . . ?
O1 Sc1 N1 104.65(8) . . ?
N2 Sc1 P1 35.27(6) . . ?
N1 Sc1 P1 35.37(6) . . ?
N1 Sc1 N2 70.45(8) . . ?
N2 P1 Sc1 50.90(8) . . ?
N2 P1 N1 100.53(11) . . ?
N2 P1 C42 110.21(12) . . ?
N2 P1 C36 112.24(12) . . ?
N1 P1 Sc1 49.96(8) . . ?
N1 P1 C42 116.12(12) . . ?
N1 P1 C36 113.50(12) . . ?
C42 P1 Sc1 123.26(9) . . ?
C36 P1 Sc1 132.16(9) . . ?
C36 P1 C42 104.46(12) . . ?
N2 Si1 C34 112.61(13) . . ?
N2 Si1 C33 109.48(13) . . ?
N2 Si1 C35 110.48(13) . . ?
C34 Si1 C33 109.04(15) . . ?
C34 Si1 C35 106.43(15) . . ?
C33 Si1 C35 108.69(16) . . ?
C15 O2 Sc1 165.64(17) . . ?
C1 O1 Sc1 158.28(18) . . ?
P1 N2 Sc1 93.84(10) . . ?
P1 N2 Si1 128.90(14) . . ?
Si1 N2 Sc1 134.74(12) . . ?
P1 N1 Sc1 94.67(10) . . ?
C29 N1 Sc1 134.97(16) . . ?
C29 N1 P1 130.30(17) . . ?
N1 C29 C31 113.4(2) . . ?
N1 C29 C32 110.3(2) . . ?
N1 C29 C30 106.5(2) . . ?
C31 C29 C32 111.3(2) . . ?
C31 C29 C30 106.9(2) . . ?
C30 C29 C32 108.2(2) . . ?
O2 C15 C20 118.2(2) . . ?
O2 C15 C16 121.2(2) . . ?
C16 C15 C20 120.6(2) . . ?
O1 C1 C6 120.3(2) . . ?
O1 C1 C2 119.4(2) . . ?
C6 C1 C2 120.3(2) . . ?
C15 C20 C25 122.9(2) . . ?
C19 C20 C15 117.9(3) . . ?
C19 C20 C25 119.2(2) . . ?
C43 C42 P1 123.7(2) . . ?
C43 C42 C47 118.2(3) . . ?
C47 C42 P1 118.1(2) . . ?
C15 C16 C21 127.9(2) . . ?
C17 C16 C15 117.2(3) . . ?
C17 C16 C21 114.9(3) . . ?
C8 C7 C2 111.8(2) . . ?
C8 C7 C9 110.2(2) . . ?
C8 C7 C10 106.0(2) . . ?
C9 C7 C2 110.0(2) . . ?
C9 C7 C10 107.2(2) . . ?
C10 C7 C2 111.5(2) . . ?
C41 C36 P1 124.7(2) . . ?
C41 C36 C37 118.2(3) . . ?
C37 C36 P1 117.1(2) . . ?
C1 C6 C11 122.7(3) . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C11 120.0(3) . . ?
C26 C25 C20 110.9(2) . . ?
C26 C25 C28 106.0(2) . . ?
C26 C25 C27 111.1(2) . . ?
C28 C25 C20 112.1(2) . . ?
C27 C25 C20 109.3(2) . . ?
C27 C25 C28 107.5(2) . . ?
C1 C2 C7 122.6(2) . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C7 119.7(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C20 C19 H19 119.0 . . ?
C18 C19 C20 121.9(3) . . ?
C18 C19 H19 119.0 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.7(3) . . ?
C40 C41 H41 119.7 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(3) . . ?
C44 C43 H43 119.5 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C16 C17 H17 118.5 . . ?
C18 C17 C16 123.0(3) . . ?
C18 C17 H17 118.5 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
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 . . ?
C40 C39 H39 120.1 . . ?
C40 C39 C38 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.1 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.0 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5 118.9 . . ?
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 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C22 C21 C16 116.3(2) . . ?
C22 C21 C23 106.4(3) . . ?
C23 C21 C16 108.5(3) . . ?
C24 C21 C16 109.9(3) . . ?
C24 C21 C22 106.2(3) . . ?
C24 C21 C23 109.4(3) . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C11 C12 112.4(3) . . ?
C6 C11 C13 111.2(3) . . ?
C13 C11 C12 106.3(3) . . ?
C14 C11 C6 109.5(3) . . ?
C14 C11 C12 106.2(3) . . ?
C14 C11 C13 111.0(3) . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 H46 120.0 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 P1 N2 Si1 163.9(2) . . . . ?
Sc1 P1 N1 C29 177.4(3) . . . . ?
Sc1 P1 C42 C43 -111.5(2) . . . . ?
Sc1 P1 C42 C47 70.6(2) . . . . ?
Sc1 P1 C36 C41 172.08(19) . . . . ?
Sc1 P1 C36 C37 -8.4(3) . . . . ?
Sc1 O2 C15 C20 173.5(6) . . . . ?
Sc1 O2 C15 C16 -6.1(9) . . . . ?
Sc1 O1 C1 C6 -95.5(5) . . . . ?
Sc1 O1 C1 C2 84.6(5) . . . . ?
Sc1 N1 C29 C31 -153.5(2) . . . . ?
Sc1 N1 C29 C32 80.9(3) . . . . ?
Sc1 N1 C29 C30 -36.3(3) . . . . ?
P1 N1 C29 C31 30.1(3) . . . . ?
P1 N1 C29 C32 -95.4(3) . . . . ?
P1 N1 C29 C30 147.4(2) . . . . ?
P1 C42 C43 C44 -177.4(2) . . . . ?
P1 C42 C47 C46 176.4(2) . . . . ?
P1 C36 C41 C40 179.4(2) . . . . ?
P1 C36 C37 C38 -178.8(2) . . . . ?
O2 C15 C20 C25 1.9(4) . . . . ?
O2 C15 C20 C19 -176.4(2) . . . . ?
O2 C15 C16 C17 176.4(2) . . . . ?
O2 C15 C16 C21 -5.3(5) . . . . ?
O1 C1 C6 C5 169.2(2) . . . . ?
O1 C1 C6 C11 -11.9(4) . . . . ?
O1 C1 C2 C7 11.7(4) . . . . ?
O1 C1 C2 C3 -169.5(2) . . . . ?
N2 P1 N1 Sc1 6.16(11) . . . . ?
N2 P1 N1 C29 -176.4(2) . . . . ?
N2 P1 C42 C43 -167.3(2) . . . . ?
N2 P1 C42 C47 14.9(3) . . . . ?
N2 P1 C36 C41 -131.2(2) . . . . ?
N2 P1 C36 C37 48.3(2) . . . . ?
N1 P1 N2 Sc1 -6.08(11) . . . . ?
N1 P1 N2 Si1 157.79(16) . . . . ?
N1 P1 C42 C43 -53.9(3) . . . . ?
N1 P1 C42 C47 128.3(2) . . . . ?
N1 P1 C36 C41 115.6(2) . . . . ?
N1 P1 C36 C37 -64.9(2) . . . . ?
C15 C20 C25 C26 53.2(4) . . . . ?
C15 C20 C25 C28 171.3(3) . . . . ?
C15 C20 C25 C27 -69.6(3) . . . . ?
C15 C20 C19 C18 -0.8(4) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C15 C16 C21 C22 2.7(5) . . . . ?
C15 C16 C21 C23 -117.1(3) . . . . ?
C15 C16 C21 C24 123.4(3) . . . . ?
C1 C6 C5 C4 3.5(4) . . . . ?
C1 C6 C11 C12 -168.6(3) . . . . ?
C1 C6 C11 C13 72.4(4) . . . . ?
C1 C6 C11 C14 -50.7(4) . . . . ?
C1 C2 C3 C4 -2.7(4) . . . . ?
C20 C15 C16 C17 -3.3(4) . . . . ?
C20 C15 C16 C21 175.1(3) . . . . ?
C20 C19 C18 C17 -1.5(5) . . . . ?
C42 P1 N2 Sc1 116.99(11) . . . . ?
C42 P1 N2 Si1 -79.14(19) . . . . ?
C42 P1 N1 Sc1 -112.69(12) . . . . ?
C42 P1 N1 C29 64.7(3) . . . . ?
C42 P1 C36 C41 -11.8(3) . . . . ?
C42 P1 C36 C37 167.7(2) . . . . ?
C42 C43 C44 C45 1.1(4) . . . . ?
C42 C47 C46 C45 1.2(5) . . . . ?
C16 C15 C20 C25 -178.5(3) . . . . ?
C16 C15 C20 C19 3.2(4) . . . . ?
C16 C17 C18 C19 1.4(5) . . . . ?
C7 C2 C3 C4 176.1(3) . . . . ?
C36 P1 N2 Sc1 -127.02(11) . . . . ?
C36 P1 N2 Si1 36.8(2) . . . . ?
C36 P1 N1 Sc1 126.21(11) . . . . ?
C36 P1 N1 C29 -56.4(3) . . . . ?
C36 P1 C42 C43 71.9(3) . . . . ?
C36 P1 C42 C47 -105.9(2) . . . . ?
C36 C41 C40 C39 -1.1(5) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C6 C1 C2 C7 -168.2(3) . . . . ?
C6 C1 C2 C3 10.6(4) . . . . ?
C6 C5 C4 C3 4.3(5) . . . . ?
C25 C20 C19 C18 -179.2(3) . . . . ?
C2 C1 C6 C5 -11.0(4) . . . . ?
C2 C1 C6 C11 168.0(3) . . . . ?
C2 C3 C4 C5 -4.7(5) . . . . ?
C8 C7 C2 C1 -69.8(3) . . . . ?
C8 C7 C2 C3 111.5(3) . . . . ?
C19 C20 C25 C26 -128.6(3) . . . . ?
C19 C20 C25 C28 -10.4(4) . . . . ?
C19 C20 C25 C27 108.7(3) . . . . ?
C41 C36 C37 C38 0.7(4) . . . . ?
C37 C36 C41 C40 -0.1(4) . . . . ?
C43 C42 C47 C46 -1.6(4) . . . . ?
C43 C44 C45 C46 -1.5(5) . . . . ?
C17 C16 C21 C22 -178.9(3) . . . . ?
C17 C16 C21 C23 61.3(3) . . . . ?
C17 C16 C21 C24 -58.3(4) . . . . ?
C47 C42 C43 C44 0.4(4) . . . . ?
C40 C39 C38 C37 -1.0(5) . . . . ?
C9 C7 C2 C1 53.0(3) . . . . ?
C9 C7 C2 C3 -125.8(3) . . . . ?
C38 C39 C40 C41 1.7(5) . . . . ?
C10 C7 C2 C1 171.8(3) . . . . ?
C10 C7 C2 C3 -7.0(4) . . . . ?
C44 C45 C46 C47 0.4(5) . . . . ?
C5 C6 C11 C12 10.3(4) . . . . ?
C5 C6 C11 C13 -108.7(3) . . . . ?
C5 C6 C11 C14 128.2(3) . . . . ?
C21 C16 C17 C18 -177.6(3) . . . . ?
C34 Si1 N2 Sc1 167.31(17) . . . . ?
C34 Si1 N2 P1 10.3(2) . . . . ?
C11 C6 C5 C4 -175.5(3) . . . . ?
C33 Si1 N2 Sc1 45.8(2) . . . . ?
C33 Si1 N2 P1 -111.18(19) . . . . ?
C35 Si1 N2 Sc1 -73.8(2) . . . . ?
C35 Si1 N2 P1 129.15(18) . . . . ?

_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_Complex_6_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2389518'
loop_
_audit_author_name
_audit_author_address
'Yiwen Guan'
;Soochow university
China
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H71 N3 O2 P Sc Si, 0.5(C7 H8)'
_chemical_formula_sum            'C51.50 H75 N3 O2 P Sc Si'
_chemical_formula_weight         872.16
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3700 1.2039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 '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                   11.2343(5)
_cell_length_b                   11.7686(6)
_cell_length_c                   21.1672(10)
_cell_angle_alpha                78.026(2)
_cell_angle_beta                 78.416(2)
_cell_angle_gamma                68.270(2)
_cell_volume                     2519.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      49.55
_cell_measurement_theta_min      3.56
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1269 before and 0.0746 after correction.
The Ratio of minimum to maximum transmission is 0.8539.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85193
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.172
_diffrn_reflns_theta_min         3.556
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6625
_reflns_number_total             9302
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (2016)'
_computing_molecular_graphics    'Olex2 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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9302
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.043
_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)+(0.0613P)²+0.8992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1287
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1A-C1B
 1.51 with sigma of 0.02
 C1B-C1C = C1B-C1G = C1D-C1E
 1.39 with sigma of 0.02
 C1C-C1D = C1E-C1F = C1F-C1G
 1.38 with sigma of 0.02
 C1B-C1D
 2.42 with sigma of 0.04
 C1C-C1E
 2.39 with sigma of 0.04
 C1B-C1F
 2.41 with sigma of 0.04
 C1D-C1F = C1E-C1G
 2.4 with sigma of 0.04
 C1A-C1C = C1A-C1G
 2.52 with sigma of 0.04
 C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1G \\sim C1G-C1B
 with sigma of 0.02
 C1B-C1F \\sim C1B-C1D \\sim C1G-C1E \\sim C1C-C1G \\sim C1D-C1F \\sim C1C-C1E
 with sigma of 0.04
 C1A-C1G \\sim C1A-C1C
 with sigma of 0.04
3. Restrained planarity
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) C1C(0.5) H1C(0.5)
 C1D(0.5) H1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5) C1G(0.5) H1G(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G)
7.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C1A(H1AA,H1AB,
 H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.70603(4) 0.31069(4) 0.21386(2) 0.02570(14) Uani 1 1 d . . . . .
P1 P 0.72538(6) 0.54305(6) 0.21927(3) 0.02908(17) Uani 1 1 d . . . . .
Si1 Si 0.81743(8) 0.37580(8) 0.45815(3) 0.0490(2) Uani 1 1 d . . . . .
O1 O 0.55216(14) 0.27493(14) 0.21672(7) 0.0272(4) Uani 1 1 d . . . . .
N1 N 0.67411(18) 0.49953(17) 0.16566(9) 0.0278(4) Uani 1 1 d . . . . .
C1 C 0.4437(2) 0.2432(2) 0.22618(10) 0.0261(5) Uani 1 1 d . . . . .
O2 O 0.86627(14) 0.18409(14) 0.18886(7) 0.0306(4) Uani 1 1 d . . . . .
N2 N 0.74179(18) 0.41737(18) 0.27398(9) 0.0299(5) Uani 1 1 d . . . . .
C2 C 0.3430(2) 0.2869(2) 0.27710(11) 0.0306(5) Uani 1 1 d . . . . .
N3 N 0.78235(19) 0.43002(19) 0.33007(9) 0.0345(5) Uani 1 1 d . . . . .
C3 C 0.2364(2) 0.2486(2) 0.28651(12) 0.0371(6) Uani 1 1 d . . . . .
H3 H 0.169251 0.274308 0.321276 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2254(2) 0.1747(2) 0.24704(13) 0.0383(6) Uani 1 1 d . . . . .
H4 H 0.151716 0.149773 0.254808 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3211(2) 0.1370(2) 0.19646(12) 0.0343(6) Uani 1 1 d . . . . .
H5 H 0.311180 0.088062 0.168751 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4326(2) 0.1685(2) 0.18443(11) 0.0278(5) Uani 1 1 d . . . . .
C7 C 0.5378(2) 0.1204(2) 0.12785(11) 0.0299(5) Uani 1 1 d . . . . .
C8 C 0.4982(3) 0.0455(3) 0.08932(13) 0.0434(7) Uani 1 1 d . . . . .
H8A H 0.484155 -0.026219 0.118398 0.065 Uiso 1 1 calc R U . . .
H8B H 0.566997 0.017328 0.053552 0.065 Uiso 1 1 calc R U . . .
H8C H 0.418095 0.097870 0.071490 0.065 Uiso 1 1 calc R U . . .
C9 C 0.5608(2) 0.2282(2) 0.07877(11) 0.0327(6) Uani 1 1 d . . . . .
H9A H 0.479281 0.282304 0.062883 0.049 Uiso 1 1 calc R U . . .
H9B H 0.624577 0.195933 0.042003 0.049 Uiso 1 1 calc R U . . .
H9C H 0.593222 0.275235 0.100010 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6636(2) 0.0334(2) 0.15403(12) 0.0339(6) Uani 1 1 d . . . . .
H10A H 0.696811 0.079500 0.175481 0.051 Uiso 1 1 calc R U . . .
H10B H 0.727935 -0.000477 0.117791 0.051 Uiso 1 1 calc R U . . .
H10C H 0.646291 -0.034406 0.185509 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3456(2) 0.3766(2) 0.32012(12) 0.0394(6) Uani 1 1 d . . . . .
C12 C 0.2216(3) 0.4135(3) 0.36924(14) 0.0600(9) Uani 1 1 d . . . . .
H12A H 0.146312 0.451355 0.345720 0.090 Uiso 1 1 calc R U . . .
H12B H 0.225479 0.472831 0.394435 0.090 Uiso 1 1 calc R U . . .
H12C H 0.214155 0.339720 0.398842 0.090 Uiso 1 1 calc R U . . .
C13 C 0.4588(3) 0.3165(3) 0.35973(12) 0.0506(8) Uani 1 1 d . . . . .
H13A H 0.454131 0.237988 0.384830 0.076 Uiso 1 1 calc R U . . .
H13B H 0.454313 0.371857 0.389619 0.076 Uiso 1 1 calc R U . . .
H13C H 0.540471 0.301250 0.330150 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3536(3) 0.4975(2) 0.27795(13) 0.0451(7) Uani 1 1 d . . . . .
H14A H 0.431846 0.479096 0.245910 0.068 Uiso 1 1 calc R U . . .
H14B H 0.356668 0.552956 0.305827 0.068 Uiso 1 1 calc R U . . .
H14C H 0.277292 0.537472 0.255216 0.068 Uiso 1 1 calc R U . . .
C15 C 0.9702(2) 0.0775(2) 0.18562(11) 0.0292(5) Uani 1 1 d . . . . .
C16 C 1.0568(2) 0.0619(2) 0.12647(11) 0.0294(5) Uani 1 1 d . . . . .
C17 C 1.1620(2) -0.0477(2) 0.12418(13) 0.0387(6) Uani 1 1 d . . . . .
H17 H 1.220388 -0.059966 0.084904 0.046 Uiso 1 1 calc R U . . .
C18 C 1.1836(3) -0.1388(2) 0.17736(14) 0.0444(7) Uani 1 1 d . . . . .
H18 H 1.256301 -0.212707 0.174787 0.053 Uiso 1 1 calc R U . . .
C19 C 1.0998(3) -0.1223(2) 0.23386(13) 0.0420(7) Uani 1 1 d . . . . .
H19 H 1.116012 -0.186064 0.270161 0.050 Uiso 1 1 calc R U . . .
C20 C 0.9914(2) -0.0158(2) 0.24066(12) 0.0318(6) Uani 1 1 d . . . . .
C21 C 0.9118(2) -0.0098(2) 0.30915(12) 0.0370(6) Uani 1 1 d . . . . .
C22 C 0.7731(3) 0.0813(3) 0.31274(12) 0.0480(7) Uani 1 1 d . . . . .
H22A H 0.774129 0.166026 0.304175 0.072 Uiso 1 1 calc R U . . .
H22B H 0.726475 0.066690 0.356283 0.072 Uiso 1 1 calc R U . . .
H22C H 0.729661 0.069592 0.280051 0.072 Uiso 1 1 calc R U . . .
C23 C 0.9815(3) 0.0232(4) 0.35327(13) 0.0660(10) Uani 1 1 d . . . . .
H23A H 1.069380 -0.037046 0.353856 0.099 Uiso 1 1 calc R U . . .
H23B H 0.934408 0.021923 0.397578 0.099 Uiso 1 1 calc R U . . .
H23C H 0.985710 0.106043 0.336861 0.099 Uiso 1 1 calc R U . . .
C24 C 0.8991(3) -0.1375(3) 0.33817(18) 0.0773(11) Uani 1 1 d . . . . .
H24A H 0.867392 -0.166195 0.306759 0.116 Uiso 1 1 calc R U . . .
H24B H 0.837998 -0.130116 0.378552 0.116 Uiso 1 1 calc R U . . .
H24C H 0.983819 -0.196940 0.347558 0.116 Uiso 1 1 calc R U . . .
C25 C 1.0386(2) 0.1606(2) 0.06557(11) 0.0330(6) Uani 1 1 d . . . . .
C26 C 1.0384(2) 0.2830(2) 0.08008(12) 0.0362(6) Uani 1 1 d . . . . .
H26A H 0.963502 0.316133 0.112242 0.054 Uiso 1 1 calc R U . . .
H26B H 1.033366 0.342330 0.039818 0.054 Uiso 1 1 calc R U . . .
H26C H 1.118060 0.268732 0.097447 0.054 Uiso 1 1 calc R U . . .
C27 C 0.9130(2) 0.1778(2) 0.04039(12) 0.0371(6) Uani 1 1 d . . . . .
H27A H 0.920309 0.100979 0.026303 0.056 Uiso 1 1 calc R U . . .
H27B H 0.898430 0.244856 0.003460 0.056 Uiso 1 1 calc R U . . .
H27C H 0.840218 0.198552 0.075363 0.056 Uiso 1 1 calc R U . . .
C28 C 1.1480(2) 0.1229(3) 0.00913(12) 0.0437(7) Uani 1 1 d . . . . .
H28A H 1.230728 0.111052 0.022658 0.066 Uiso 1 1 calc R U . . .
H28B H 1.131990 0.188084 -0.028620 0.066 Uiso 1 1 calc R U . . .
H28C H 1.150889 0.045567 -0.002638 0.066 Uiso 1 1 calc R U . . .
C29 C 0.6318(2) 0.5681(2) 0.10136(11) 0.0318(6) Uani 1 1 d . . . . .
C30 C 0.4950(2) 0.5705(2) 0.10115(12) 0.0367(6) Uani 1 1 d . . . . .
H30A H 0.469385 0.605486 0.057676 0.055 Uiso 1 1 calc R U . . .
H30B H 0.434827 0.621440 0.133172 0.055 Uiso 1 1 calc R U . . .
H30C H 0.493024 0.486075 0.112455 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7213(3) 0.4976(3) 0.04739(12) 0.0477(7) Uani 1 1 d . . . . .
H31A H 0.722624 0.412097 0.056258 0.072 Uiso 1 1 calc R U . . .
H31B H 0.808922 0.498134 0.045696 0.072 Uiso 1 1 calc R U . . .
H31C H 0.689945 0.537287 0.005494 0.072 Uiso 1 1 calc R U . . .
C32 C 0.6318(3) 0.7002(2) 0.08795(13) 0.0502(8) Uani 1 1 d . . . . .
H32A H 0.601119 0.740585 0.045980 0.075 Uiso 1 1 calc R U . . .
H32B H 0.719875 0.699370 0.086556 0.075 Uiso 1 1 calc R U . . .
H32C H 0.574510 0.745831 0.122666 0.075 Uiso 1 1 calc R U . . .
C33 C 0.6204(2) 0.6775(2) 0.25579(11) 0.0328(6) Uani 1 1 d . . . . .
C34 C 0.4902(2) 0.7325(2) 0.24854(12) 0.0366(6) Uani 1 1 d . . . . .
H34 H 0.453857 0.699014 0.223253 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4125(3) 0.8355(2) 0.27770(13) 0.0431(7) Uani 1 1 d . . . . .
H35 H 0.324065 0.873152 0.271595 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4636(3) 0.8833(3) 0.31547(13) 0.0459(7) Uani 1 1 d . . . . .
H36 H 0.410560 0.954390 0.335024 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5916(3) 0.8282(2) 0.32500(13) 0.0439(7) Uani 1 1 d . . . . .
H37 H 0.626047 0.860418 0.351818 0.053 Uiso 1 1 calc R U . . .
C38 C 0.6700(3) 0.7260(2) 0.29560(12) 0.0394(6) Uani 1 1 d . . . . .
H38 H 0.758073 0.688305 0.302420 0.047 Uiso 1 1 calc R U . . .
C39 C 0.8767(2) 0.5706(2) 0.19319(11) 0.0304(5) Uani 1 1 d . . . . .
C40 C 0.9915(2) 0.4701(2) 0.19274(11) 0.0338(6) Uani 1 1 d . . . . .
H40 H 0.989988 0.389320 0.209905 0.041 Uiso 1 1 calc R U . . .
C41 C 1.1086(2) 0.4875(2) 0.16724(12) 0.0397(6) Uani 1 1 d . . . . .
H41 H 1.186570 0.418386 0.166134 0.048 Uiso 1 1 calc R U . . .
C42 C 1.1119(3) 0.6049(3) 0.14349(13) 0.0421(7) Uani 1 1 d . . . . .
H42 H 1.192113 0.616336 0.125959 0.050 Uiso 1 1 calc R U . . .
C43 C 0.9989(3) 0.7058(2) 0.14518(13) 0.0411(6) Uani 1 1 d . . . . .
H43 H 1.001436 0.786722 0.129501 0.049 Uiso 1 1 calc R U . . .
C44 C 0.8818(2) 0.6889(2) 0.16975(12) 0.0364(6) Uani 1 1 d . . . . .
H44 H 0.804203 0.758471 0.170672 0.044 Uiso 1 1 calc R U . . .
C45 C 0.7691(3) 0.3567(2) 0.38274(12) 0.0390(6) Uani 1 1 d . . . . .
H45 H 0.735163 0.293482 0.383413 0.047 Uiso 1 1 calc R U . . .
C46 C 0.8446(3) 0.5255(3) 0.44437(14) 0.0602(9) Uani 1 1 d . . . . .
H46A H 0.907510 0.529350 0.405240 0.090 Uiso 1 1 calc R U . . .
H46B H 0.877964 0.533034 0.482106 0.090 Uiso 1 1 calc R U . . .
H46C H 0.762725 0.593383 0.438465 0.090 Uiso 1 1 calc R U . . .
C47 C 0.6854(4) 0.3695(4) 0.52648(15) 0.0870(13) Uani 1 1 d . . . . .
H47A H 0.712490 0.370318 0.567533 0.131 Uiso 1 1 calc R U . . .
H47B H 0.666705 0.293462 0.529127 0.131 Uiso 1 1 calc R U . . .
H47C H 0.607413 0.441301 0.518707 0.131 Uiso 1 1 calc R U . . .
C48 C 0.9679(3) 0.2458(3) 0.47696(16) 0.0727(10) Uani 1 1 d . . . . .
H48A H 1.035103 0.242172 0.439106 0.109 Uiso 1 1 calc R U . . .
H48B H 0.950485 0.167912 0.487197 0.109 Uiso 1 1 calc R U . . .
H48C H 0.997563 0.258986 0.514474 0.109 Uiso 1 1 calc R U . . .
C1A C 0.2839(8) 0.9787(10) 0.4770(4) 0.106(3) Uani 0.5 1 d D U P A -1
H1AA H 0.210835 1.043881 0.496448 0.160 Uiso 0.5 1 calc R U P A -1
H1AB H 0.277369 0.897808 0.496608 0.160 Uiso 0.5 1 calc R U P A -1
H1AC H 0.282108 0.990544 0.429901 0.160 Uiso 0.5 1 calc R U P A -1
C1B C 0.4094(9) 0.9849(13) 0.4892(6) 0.069(3) Uani 0.5 1 d D U P A -1
C1C C 0.4183(11) 1.0865(15) 0.5060(9) 0.083(4) Uani 0.5 1 d D U P A -1
H1C H 0.342365 1.156986 0.511093 0.100 Uiso 0.5 1 calc R U P A -1
C1D C 0.5336(12) 1.0904(18) 0.5160(10) 0.093(4) Uani 0.5 1 d D U P A -1
H1D H 0.536870 1.163401 0.526942 0.112 Uiso 0.5 1 calc R U P A -1
C1E C 0.6451(12) 0.9884(18) 0.5100(9) 0.091(4) Uani 0.5 1 d D U P A -1
H1E H 0.725504 0.989496 0.517088 0.109 Uiso 0.5 1 calc R U P A -1
C1F C 0.6356(11) 0.8870(17) 0.4938(10) 0.080(3) Uani 0.5 1 d D U P A -1
H1F H 0.711099 0.816001 0.489617 0.097 Uiso 0.5 1 calc R U P A -1
C1G C 0.5203(10) 0.8834(15) 0.4833(9) 0.067(3) Uani 0.5 1 d D U P A -1
H1G H 0.517226 0.810647 0.471915 0.080 Uiso 0.5 1 calc R U P A -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 P1 2.8493(7) . ?
Sc1 O1 1.9118(15) . ?
Sc1 N1 2.1736(19) . ?
Sc1 O2 1.9232(16) . ?
Sc1 N2 2.1445(19) . ?
P1 N1 1.6137(19) . ?
P1 N2 1.6540(19) . ?
P1 C33 1.804(2) . ?
P1 C39 1.804(2) . ?
Si1 C45 1.866(3) . ?
Si1 C46 1.853(3) . ?
Si1 C47 1.864(3) . ?
Si1 C48 1.860(4) . ?
O1 C1 1.368(3) . ?
N1 C29 1.500(3) . ?
C1 C2 1.420(3) . ?
C1 C6 1.421(3) . ?
O2 C15 1.364(3) . ?
N2 N3 1.407(3) . ?
C2 C3 1.394(3) . ?
C2 C11 1.542(3) . ?
N3 C45 1.280(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C7 1.539(3) . ?
C7 C8 1.541(3) . ?
C7 C9 1.531(3) . ?
C7 C10 1.536(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.538(3) . ?
C11 C13 1.528(4) . ?
C11 C14 1.537(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.422(3) . ?
C15 C20 1.417(3) . ?
C16 C17 1.392(3) . ?
C16 C25 1.536(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(4) . ?
C20 C21 1.543(3) . ?
C21 C22 1.527(4) . ?
C21 C23 1.519(4) . ?
C21 C24 1.548(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.532(3) . ?
C25 C27 1.537(3) . ?
C25 C28 1.536(3) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.528(3) . ?
C29 C31 1.523(3) . ?
C29 C32 1.521(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.389(3) . ?
C33 C38 1.403(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(3) . ?
C39 C44 1.396(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.514(12) . ?
C1B C1C 1.359(9) . ?
C1B C1G 1.376(9) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.372(9) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.382(9) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.353(9) . ?
C1F H1F 0.9500 . ?
C1F C1G 1.375(9) . ?
C1G H1G 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 P1 127.50(5) . . ?
O1 Sc1 N1 107.90(7) . . ?
O1 Sc1 O2 115.99(7) . . ?
O1 Sc1 N2 128.35(7) . . ?
N1 Sc1 P1 34.25(5) . . ?
O2 Sc1 P1 115.49(5) . . ?
O2 Sc1 N1 118.54(7) . . ?
O2 Sc1 N2 108.65(7) . . ?
N2 Sc1 P1 35.24(5) . . ?
N2 Sc1 N1 69.15(7) . . ?
N1 P1 Sc1 49.29(7) . . ?
N1 P1 N2 97.17(10) . . ?
N1 P1 C33 118.69(11) . . ?
N1 P1 C39 115.45(10) . . ?
N2 P1 Sc1 48.42(7) . . ?
N2 P1 C33 109.83(10) . . ?
N2 P1 C39 111.46(10) . . ?
C33 P1 Sc1 134.09(8) . . ?
C33 P1 C39 104.22(11) . . ?
C39 P1 Sc1 121.01(8) . . ?
C46 Si1 C45 108.76(13) . . ?
C46 Si1 C47 111.65(17) . . ?
C46 Si1 C48 110.40(15) . . ?
C47 Si1 C45 107.96(14) . . ?
C48 Si1 C45 109.18(14) . . ?
C48 Si1 C47 108.82(18) . . ?
C1 O1 Sc1 173.30(14) . . ?
P1 N1 Sc1 96.47(9) . . ?
C29 N1 Sc1 133.69(14) . . ?
C29 N1 P1 129.60(15) . . ?
O1 C1 C2 119.5(2) . . ?
O1 C1 C6 119.61(19) . . ?
C2 C1 C6 120.9(2) . . ?
C15 O2 Sc1 165.26(14) . . ?
P1 N2 Sc1 96.34(8) . . ?
N3 N2 Sc1 152.46(15) . . ?
N3 N2 P1 110.64(15) . . ?
C1 C2 C11 122.8(2) . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 C11 119.6(2) . . ?
C45 N3 N2 118.6(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 123.05(19) . . ?
C5 C6 C1 117.6(2) . . ?
C5 C6 C7 119.3(2) . . ?
C6 C7 C8 111.91(19) . . ?
C9 C7 C6 110.63(19) . . ?
C9 C7 C8 106.1(2) . . ?
C9 C7 C10 111.02(19) . . ?
C10 C7 C6 110.38(19) . . ?
C10 C7 C8 106.70(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 111.9(2) . . ?
C13 C11 C2 110.6(2) . . ?
C13 C11 C12 106.9(2) . . ?
C13 C11 C14 110.7(2) . . ?
C14 C11 C2 110.4(2) . . ?
C14 C11 C12 106.2(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 119.1(2) . . ?
O2 C15 C20 120.2(2) . . ?
C20 C15 C16 120.7(2) . . ?
C15 C16 C25 122.7(2) . . ?
C17 C16 C15 118.1(2) . . ?
C17 C16 C25 119.2(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(2) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.9(2) . . ?
C20 C19 H19 118.6 . . ?
C15 C20 C21 127.0(2) . . ?
C19 C20 C15 117.1(2) . . ?
C19 C20 C21 115.8(2) . . ?
C20 C21 C24 109.8(2) . . ?
C22 C21 C20 116.2(2) . . ?
C22 C21 C24 105.0(2) . . ?
C23 C21 C20 109.0(2) . . ?
C23 C21 C22 107.9(2) . . ?
C23 C21 C24 108.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C25 C27 109.64(19) . . ?
C26 C25 C16 110.99(19) . . ?
C26 C25 C27 111.3(2) . . ?
C26 C25 C28 106.35(19) . . ?
C28 C25 C16 112.3(2) . . ?
C28 C25 C27 106.15(19) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 107.96(18) . . ?
N1 C29 C31 108.65(19) . . ?
N1 C29 C32 113.46(19) . . ?
C31 C29 C30 108.4(2) . . ?
C32 C29 C30 109.0(2) . . ?
C32 C29 C31 109.2(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P1 122.71(19) . . ?
C34 C33 C38 118.2(2) . . ?
C38 C33 P1 119.03(19) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.5(2) . . ?
C37 C38 H38 119.8 . . ?
C40 C39 P1 118.94(18) . . ?
C40 C39 C44 118.9(2) . . ?
C44 C39 P1 122.08(18) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(2) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(2) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.7(2) . . ?
C43 C44 H44 119.7 . . ?
Si1 C45 H45 120.5 . . ?
N3 C45 Si1 119.03(19) . . ?
N3 C45 H45 120.5 . . ?
Si1 C46 H46A 109.5 . . ?
Si1 C46 H46B 109.5 . . ?
Si1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1C C1B C1A 123.1(9) . . ?
C1C C1B C1G 117.9(8) . . ?
C1G C1B C1A 119.0(9) . . ?
C1B C1C H1C 119.0 . . ?
C1B C1C C1D 122.0(9) . . ?
C1D C1C H1C 119.0 . . ?
C1C C1D H1D 119.9 . . ?
C1C C1D C1E 120.2(9) . . ?
C1E C1D H1D 119.9 . . ?
C1D C1E H1E 121.2 . . ?
C1F C1E C1D 117.7(9) . . ?
C1F C1E H1E 121.2 . . ?
C1E C1F H1F 118.9 . . ?
C1E C1F C1G 122.2(9) . . ?
C1G C1F H1F 118.9 . . ?
C1B C1G H1G 120.0 . . ?
C1F C1G C1B 120.1(9) . . ?
C1F C1G H1G 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 P1 N1 C29 -174.9(2) . . . . ?
Sc1 P1 N2 N3 174.37(19) . . . . ?
Sc1 P1 C33 C34 -48.2(3) . . . . ?
Sc1 P1 C33 C38 128.94(17) . . . . ?
Sc1 P1 C39 C40 -23.0(2) . . . . ?
Sc1 P1 C39 C44 153.09(17) . . . . ?
Sc1 N1 C29 C30 62.6(3) . . . . ?
Sc1 N1 C29 C31 -54.8(3) . . . . ?
Sc1 N1 C29 C32 -176.49(18) . . . . ?
Sc1 O2 C15 C16 167.9(5) . . . . ?
Sc1 O2 C15 C20 -12.4(7) . . . . ?
Sc1 N2 N3 C45 -29.3(4) . . . . ?
P1 N1 C29 C30 -124.4(2) . . . . ?
P1 N1 C29 C31 118.2(2) . . . . ?
P1 N1 C29 C32 -3.5(3) . . . . ?
P1 N2 N3 C45 162.84(19) . . . . ?
P1 C33 C34 C35 179.7(2) . . . . ?
P1 C33 C38 C37 -179.2(2) . . . . ?
P1 C39 C40 C41 174.01(18) . . . . ?
P1 C39 C44 C43 -174.71(19) . . . . ?
O1 C1 C2 C3 -177.7(2) . . . . ?
O1 C1 C2 C11 4.2(3) . . . . ?
O1 C1 C6 C5 179.11(19) . . . . ?
O1 C1 C6 C7 -0.1(3) . . . . ?
N1 P1 N2 Sc1 7.95(10) . . . . ?
N1 P1 N2 N3 -177.68(15) . . . . ?
N1 P1 C33 C34 11.5(3) . . . . ?
N1 P1 C33 C38 -171.40(18) . . . . ?
N1 P1 C39 C40 -79.1(2) . . . . ?
N1 P1 C39 C44 96.9(2) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C1 C2 C11 C12 177.3(2) . . . . ?
C1 C2 C11 C13 -63.6(3) . . . . ?
C1 C2 C11 C14 59.2(3) . . . . ?
C1 C6 C7 C8 -178.0(2) . . . . ?
C1 C6 C7 C9 -60.0(3) . . . . ?
C1 C6 C7 C10 63.3(3) . . . . ?
O2 C15 C16 C17 -179.8(2) . . . . ?
O2 C15 C16 C25 0.1(3) . . . . ?
O2 C15 C20 C19 -179.9(2) . . . . ?
O2 C15 C20 C21 -3.8(3) . . . . ?
N2 P1 N1 Sc1 -7.84(10) . . . . ?
N2 P1 N1 C29 177.28(19) . . . . ?
N2 P1 C33 C34 -98.9(2) . . . . ?
N2 P1 C33 C38 78.2(2) . . . . ?
N2 P1 C39 C40 30.5(2) . . . . ?
N2 P1 C39 C44 -153.47(19) . . . . ?
N2 N3 C45 Si1 -178.01(16) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
C2 C1 C6 C7 179.0(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C2 C11 C12 -0.8(3) . . . . ?
C3 C2 C11 C13 118.3(2) . . . . ?
C3 C2 C11 C14 -118.8(2) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C5 C6 C7 178.4(2) . . . . ?
C5 C6 C7 C8 2.7(3) . . . . ?
C5 C6 C7 C9 120.8(2) . . . . ?
C5 C6 C7 C10 -116.0(2) . . . . ?
C6 C1 C2 C3 3.1(3) . . . . ?
C6 C1 C2 C11 -175.0(2) . . . . ?
C11 C2 C3 C4 176.0(2) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C15 C16 C25 C26 59.1(3) . . . . ?
C15 C16 C25 C27 -64.2(3) . . . . ?
C15 C16 C25 C28 178.0(2) . . . . ?
C15 C20 C21 C22 23.3(4) . . . . ?
C15 C20 C21 C23 -98.8(3) . . . . ?
C15 C20 C21 C24 142.3(3) . . . . ?
C16 C15 C20 C19 -0.1(3) . . . . ?
C16 C15 C20 C21 175.9(2) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C16 C25 C26 -121.0(2) . . . . ?
C17 C16 C25 C27 115.7(2) . . . . ?
C17 C16 C25 C28 -2.1(3) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C18 C19 C20 C21 -176.6(2) . . . . ?
C19 C20 C21 C22 -160.6(2) . . . . ?
C19 C20 C21 C23 77.3(3) . . . . ?
C19 C20 C21 C24 -41.6(3) . . . . ?
C20 C15 C16 C17 0.5(3) . . . . ?
C20 C15 C16 C25 -179.7(2) . . . . ?
C25 C16 C17 C18 179.5(2) . . . . ?
C33 P1 N1 Sc1 -125.13(10) . . . . ?
C33 P1 N1 C29 60.0(2) . . . . ?
C33 P1 N2 Sc1 131.98(10) . . . . ?
C33 P1 N2 N3 -53.65(17) . . . . ?
C33 P1 C39 C40 148.87(19) . . . . ?
C33 P1 C39 C44 -35.1(2) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C34 C33 C38 C37 -2.0(4) . . . . ?
C34 C35 C36 C37 -0.7(4) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C36 C37 C38 C33 0.1(4) . . . . ?
C38 C33 C34 C35 2.6(4) . . . . ?
C39 P1 N1 Sc1 110.08(10) . . . . ?
C39 P1 N1 C29 -64.8(2) . . . . ?
C39 P1 N2 Sc1 -113.04(10) . . . . ?
C39 P1 N2 N3 61.34(17) . . . . ?
C39 P1 C33 C34 141.6(2) . . . . ?
C39 P1 C33 C38 -41.3(2) . . . . ?
C39 C40 C41 C42 1.4(4) . . . . ?
C40 C39 C44 C43 1.4(4) . . . . ?
C40 C41 C42 C43 0.2(4) . . . . ?
C41 C42 C43 C44 -1.1(4) . . . . ?
C42 C43 C44 C39 0.3(4) . . . . ?
C44 C39 C40 C41 -2.2(3) . . . . ?
C46 Si1 C45 N3 12.2(3) . . . . ?
C47 Si1 C45 N3 133.5(2) . . . . ?
C48 Si1 C45 N3 -108.3(2) . . . . ?
C1A C1B C1C C1D -179.0(13) . . . . ?
C1A C1B C1G C1F 179.7(11) . . . . ?
C1B C1C C1D C1E -1(2) . . . . ?
C1C C1B C1G C1F -0.5(17) . . . . ?
C1C C1D C1E C1F 0(2) . . . . ?
C1D C1E C1F C1G 0(2) . . . . ?
C1E C1F C1G C1B 0(2) . . . . ?
C1G C1B C1C C1D 1.1(17) . . . . ?

_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_Complex_7a_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2389519'
loop_
_audit_author_name
_audit_author_address
'Yiwen Guan'
;Soochow university
China
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H72 N4 O2 P Sc'
_chemical_formula_sum            'C53 H72 N4 O2 P Sc'
_chemical_formula_weight         873.07
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3700 1.2039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.1260(5)
_cell_length_b                   22.6532(11)
_cell_length_c                   21.7871(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.164(2)
_cell_angle_gamma                90
_cell_volume                     4903.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      53.50
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1235 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.8481.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            127635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.119
_diffrn_reflns_theta_min         1.798
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                13778
_reflns_number_total             18016
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 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         0.312
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.013(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         18016
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.039
_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)+(0.0703P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1257
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.987(10)
 0.013(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C47(H47), C49(H49), C56(H56), C57(H57), C58(H58), C70(H70), C71(H71),
 C72(H72), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C93(H93), C94(H94),
  C95(H95), C96(H96), C97(H97), C100(H100), C102(H102)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C104(H10D,H10E,H10F), C105(H10G,H10H,H10I), C106(H10J,H10K,H10L)
;
_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 -0.49984(8) 0.76295(4) -0.51204(4) 0.0233(2) Uani 1 1 d . . . . .
P1 P -0.69462(12) 0.67443(5) -0.49537(6) 0.0243(3) Uani 1 1 d . . . . .
O1 O -0.4245(3) 0.78427(13) -0.58296(14) 0.0264(7) Uani 1 1 d . . . . .
O2 O -0.4833(3) 0.82063(14) -0.44713(14) 0.0274(8) Uani 1 1 d . . . . .
N1 N -0.7074(4) 0.73491(16) -0.53424(17) 0.0250(9) Uani 1 1 d . . . . .
N2 N -0.5289(4) 0.67351(17) -0.47706(17) 0.0243(9) Uani 1 1 d . . . . .
N3 N -0.4815(4) 0.62896(17) -0.43614(17) 0.0250(9) Uani 1 1 d . . . . .
N4 N -0.3542(4) 0.62715(17) -0.42214(18) 0.0271(9) Uani 1 1 d . . . . .
C1 C -0.3490(5) 0.7931(2) -0.6280(2) 0.0268(11) Uani 1 1 d . . . . .
C2 C -0.3158(5) 0.7439(2) -0.6622(2) 0.0283(11) Uani 1 1 d . . . . .
C3 C -0.2372(5) 0.7543(2) -0.7075(2) 0.0372(13) Uani 1 1 d . . . . .
H3 H -0.215883 0.722163 -0.731823 0.045 Uiso 1 1 calc R U . . .
C4 C -0.1900(6) 0.8098(3) -0.7177(3) 0.0428(15) Uani 1 1 d . . . . .
H4 H -0.133870 0.815326 -0.747526 0.051 Uiso 1 1 calc R U . . .
C5 C -0.2247(5) 0.8571(3) -0.6846(2) 0.0365(12) Uani 1 1 d . . . . .
H5 H -0.192656 0.895248 -0.692592 0.044 Uiso 1 1 calc R U . . .
C6 C -0.3052(5) 0.8512(2) -0.6397(2) 0.0293(11) Uani 1 1 d . . . . .
C7 C -0.3455(5) 0.9064(2) -0.6071(2) 0.0316(12) Uani 1 1 d . . . . .
C8 C -0.2885(6) 0.9635(2) -0.6299(3) 0.0457(15) Uani 1 1 d . . . . .
H8A H -0.189936 0.961994 -0.620363 0.069 Uiso 1 1 calc R U . . .
H8B H -0.319504 0.997452 -0.608662 0.069 Uiso 1 1 calc R U . . .
H8C H -0.319753 0.967418 -0.675169 0.069 Uiso 1 1 calc R U . . .
C9 C -0.2911(5) 0.9040(2) -0.5358(2) 0.0353(13) Uani 1 1 d . . . . .
H9A H -0.334026 0.871327 -0.517626 0.053 Uiso 1 1 calc R U . . .
H9B H -0.311444 0.941267 -0.516688 0.053 Uiso 1 1 calc R U . . .
H9C H -0.193488 0.897949 -0.527843 0.053 Uiso 1 1 calc R U . . .
C10 C -0.4995(5) 0.9132(2) -0.6211(2) 0.0361(13) Uani 1 1 d . . . . .
H10A H -0.531886 0.915531 -0.666439 0.054 Uiso 1 1 calc R U . . .
H10B H -0.524364 0.949408 -0.601397 0.054 Uiso 1 1 calc R U . . .
H10C H -0.540503 0.879134 -0.604383 0.054 Uiso 1 1 calc R U . . .
C11 C -0.3591(5) 0.6801(2) -0.6510(2) 0.0308(12) Uani 1 1 d . . . . .
C12 C -0.3143(7) 0.6363(3) -0.6973(3) 0.0494(15) Uani 1 1 d . . . . .
H12A H -0.352707 0.648305 -0.740225 0.074 Uiso 1 1 calc R U . . .
H12B H -0.345802 0.596602 -0.689648 0.074 Uiso 1 1 calc R U . . .
H12C H -0.215813 0.636321 -0.691248 0.074 Uiso 1 1 calc R U . . .
C13 C -0.2911(5) 0.6599(2) -0.5853(2) 0.0362(13) Uani 1 1 d . . . . .
H13A H -0.193158 0.660550 -0.581715 0.054 Uiso 1 1 calc R U . . .
H13B H -0.320223 0.619619 -0.578071 0.054 Uiso 1 1 calc R U . . .
H13C H -0.316584 0.686477 -0.554074 0.054 Uiso 1 1 calc R U . . .
C14 C -0.5120(5) 0.6749(2) -0.6597(2) 0.0390(13) Uani 1 1 d . . . . .
H14A H -0.544871 0.702404 -0.631331 0.058 Uiso 1 1 calc R U . . .
H14B H -0.536065 0.634470 -0.650286 0.058 Uiso 1 1 calc R U . . .
H14C H -0.553103 0.684550 -0.703041 0.058 Uiso 1 1 calc R U . . .
C15 C -0.4253(5) 0.8531(2) -0.3956(2) 0.0272(11) Uani 1 1 d . . . . .
C16 C -0.2946(5) 0.8405(2) -0.3640(2) 0.0281(11) Uani 1 1 d . . . . .
C17 C -0.2442(6) 0.8732(2) -0.3099(2) 0.0376(13) Uani 1 1 d . . . . .
H17 H -0.155053 0.865919 -0.287997 0.045 Uiso 1 1 calc R U . . .
C18 C -0.3196(7) 0.9154(3) -0.2877(3) 0.0462(15) Uani 1 1 d . . . . .
H18 H -0.283860 0.935802 -0.250045 0.055 Uiso 1 1 calc R U . . .
C19 C -0.4466(6) 0.9284(2) -0.3197(3) 0.0407(14) Uani 1 1 d . . . . .
H19 H -0.497778 0.957745 -0.303766 0.049 Uiso 1 1 calc R U . . .
C20 C -0.5026(5) 0.8995(2) -0.3751(2) 0.0315(12) Uani 1 1 d . . . . .
C21 C -0.6361(5) 0.9209(2) -0.4140(3) 0.0358(13) Uani 1 1 d . . . . .
C22 C -0.6154(6) 0.9406(2) -0.4789(3) 0.0395(13) Uani 1 1 d . . . . .
H22A H -0.555982 0.975080 -0.474593 0.059 Uiso 1 1 calc R U . . .
H22B H -0.702576 0.950875 -0.504931 0.059 Uiso 1 1 calc R U . . .
H22C H -0.574526 0.908320 -0.498748 0.059 Uiso 1 1 calc R U . . .
C23 C -0.7455(5) 0.8739(2) -0.4207(3) 0.0459(15) Uani 1 1 d . . . . .
H23A H -0.720009 0.840204 -0.444062 0.069 Uiso 1 1 calc R U . . .
H23B H -0.830640 0.890484 -0.443176 0.069 Uiso 1 1 calc R U . . .
H23C H -0.756402 0.860816 -0.379068 0.069 Uiso 1 1 calc R U . . .
C24 C -0.6913(7) 0.9753(3) -0.3844(3) 0.0529(17) Uani 1 1 d . . . . .
H24A H -0.711433 0.964393 -0.343630 0.079 Uiso 1 1 calc R U . . .
H24B H -0.773669 0.989130 -0.411909 0.079 Uiso 1 1 calc R U . . .
H24C H -0.623780 1.006821 -0.378777 0.079 Uiso 1 1 calc R U . . .
C25 C -0.1962(5) 0.7936(2) -0.3807(2) 0.0297(12) Uani 1 1 d . . . . .
C26 C -0.2387(5) 0.7606(2) -0.4425(2) 0.0291(11) Uani 1 1 d . . . . .
H26A H -0.316314 0.735353 -0.440323 0.044 Uiso 1 1 calc R U . . .
H26B H -0.163828 0.736069 -0.450274 0.044 Uiso 1 1 calc R U . . .
H26C H -0.263249 0.789057 -0.476680 0.044 Uiso 1 1 calc R U . . .
C27 C -0.0610(5) 0.8236(3) -0.3847(2) 0.0391(13) Uani 1 1 d . . . . .
H27A H 0.000621 0.794356 -0.396648 0.059 Uiso 1 1 calc R U . . .
H27B H -0.021228 0.840411 -0.343814 0.059 Uiso 1 1 calc R U . . .
H27C H -0.076786 0.855148 -0.416036 0.059 Uiso 1 1 calc R U . . .
C28 C -0.1736(6) 0.7466(2) -0.3286(2) 0.0404(14) Uani 1 1 d . . . . .
H28A H -0.259966 0.728694 -0.325227 0.061 Uiso 1 1 calc R U . . .
H28B H -0.133532 0.765202 -0.288730 0.061 Uiso 1 1 calc R U . . .
H28C H -0.112738 0.715997 -0.338705 0.061 Uiso 1 1 calc R U . . .
C29 C -0.8298(5) 0.7587(2) -0.5770(2) 0.0310(12) Uani 1 1 d . . . . .
C30 C -0.9493(5) 0.7635(3) -0.5436(2) 0.0371(12) Uani 1 1 d . . . . .
H30A H -0.974574 0.723961 -0.531647 0.056 Uiso 1 1 calc R U . . .
H30B H -1.025759 0.781600 -0.571736 0.056 Uiso 1 1 calc R U . . .
H30C H -0.923928 0.787894 -0.506034 0.056 Uiso 1 1 calc R U . . .
C31 C -0.7929(6) 0.8208(2) -0.5964(3) 0.0408(14) Uani 1 1 d . . . . .
H31A H -0.766736 0.845369 -0.558994 0.061 Uiso 1 1 calc R U . . .
H31B H -0.870840 0.838470 -0.623955 0.061 Uiso 1 1 calc R U . . .
H31C H -0.717667 0.818135 -0.618554 0.061 Uiso 1 1 calc R U . . .
C32 C -0.8685(5) 0.7221(2) -0.6369(2) 0.0373(13) Uani 1 1 d . . . . .
H32A H -0.790507 0.718524 -0.657211 0.056 Uiso 1 1 calc R U . . .
H32B H -0.942327 0.741553 -0.665418 0.056 Uiso 1 1 calc R U . . .
H32C H -0.897278 0.682652 -0.626396 0.056 Uiso 1 1 calc R U . . .
C33 C -0.7573(5) 0.6746(2) -0.4233(2) 0.0256(11) Uani 1 1 d . . . . .
C34 C -0.8231(5) 0.6274(2) -0.4014(2) 0.0305(12) Uani 1 1 d . . . . .
H34 H -0.843558 0.593119 -0.426572 0.037 Uiso 1 1 calc R U . . .
C35 C -0.8591(5) 0.6298(2) -0.3433(2) 0.0363(13) Uani 1 1 d . . . . .
H35 H -0.903372 0.597093 -0.328887 0.044 Uiso 1 1 calc R U . . .
C36 C -0.8311(5) 0.6795(2) -0.3059(2) 0.0358(13) Uani 1 1 d . . . . .
H36 H -0.856149 0.681083 -0.266075 0.043 Uiso 1 1 calc R U . . .
C37 C -0.7659(5) 0.7269(2) -0.3273(2) 0.0340(12) Uani 1 1 d . . . . .
H37 H -0.747353 0.761439 -0.302314 0.041 Uiso 1 1 calc R U . . .
C38 C -0.7276(5) 0.7241(2) -0.3853(2) 0.0310(12) Uani 1 1 d . . . . .
H38 H -0.680645 0.756262 -0.399097 0.037 Uiso 1 1 calc R U . . .
C39 C -0.7603(5) 0.6090(2) -0.5367(2) 0.0267(11) Uani 1 1 d . . . . .
C40 C -0.8981(5) 0.5966(2) -0.5485(2) 0.0350(13) Uani 1 1 d . . . . .
H40 H -0.957949 0.621843 -0.532216 0.042 Uiso 1 1 calc R U . . .
C41 C -0.9479(6) 0.5477(2) -0.5839(3) 0.0421(14) Uani 1 1 d . . . . .
H41 H -1.042038 0.540240 -0.592883 0.051 Uiso 1 1 calc R U . . .
C42 C -0.8619(6) 0.5101(2) -0.6061(3) 0.0434(14) Uani 1 1 d . . . . .
H42 H -0.896349 0.476322 -0.629694 0.052 Uiso 1 1 calc R U . . .
C43 C -0.7255(6) 0.5212(3) -0.5943(3) 0.0464(15) Uani 1 1 d . . . . .
H43 H -0.666322 0.495212 -0.609946 0.056 Uiso 1 1 calc R U . . .
C44 C -0.6739(5) 0.5706(2) -0.5592(2) 0.0341(13) Uani 1 1 d . . . . .
H44 H -0.579733 0.577977 -0.550883 0.041 Uiso 1 1 calc R U . . .
C45 C -0.3061(5) 0.5805(2) -0.3788(2) 0.0244(11) Uani 1 1 d . . . . .
C46 C -0.3546(5) 0.5701(2) -0.3237(2) 0.0274(11) Uani 1 1 d . . . . .
C47 C -0.2961(5) 0.5238(2) -0.2852(2) 0.0271(11) Uani 1 1 d . . . . .
H47 H -0.326433 0.516436 -0.247286 0.032 Uiso 1 1 calc R U . . .
C48 C -0.1955(5) 0.4883(2) -0.3005(2) 0.0273(11) Uani 1 1 d . . . . .
C49 C -0.1478(5) 0.5009(2) -0.3549(2) 0.0286(11) Uani 1 1 d . . . . .
H49 H -0.078202 0.477240 -0.365648 0.034 Uiso 1 1 calc R U . . .
C50 C -0.2002(5) 0.5472(2) -0.3935(2) 0.0255(11) Uani 1 1 d . . . . .
C51 C -0.4620(5) 0.6071(2) -0.3032(2) 0.0351(13) Uani 1 1 d . . . . .
H51A H -0.452606 0.648286 -0.315547 0.053 Uiso 1 1 calc R U . . .
H51B H -0.452123 0.604824 -0.257596 0.053 Uiso 1 1 calc R U . . .
H51C H -0.550988 0.592362 -0.323019 0.053 Uiso 1 1 calc R U . . .
C52 C -0.1424(6) 0.4368(2) -0.2586(3) 0.0385(13) Uani 1 1 d . . . . .
H52A H -0.097291 0.451608 -0.217632 0.058 Uiso 1 1 calc R U . . .
H52B H -0.078083 0.414271 -0.277642 0.058 Uiso 1 1 calc R U . . .
H52C H -0.217396 0.411132 -0.253442 0.058 Uiso 1 1 calc R U . . .
C53 C -0.1458(5) 0.5606(2) -0.4519(2) 0.0314(12) Uani 1 1 d . . . . .
H53A H -0.217047 0.554765 -0.488826 0.047 Uiso 1 1 calc R U . . .
H53B H -0.070434 0.534008 -0.454176 0.047 Uiso 1 1 calc R U . . .
H53C H -0.114526 0.601565 -0.450578 0.047 Uiso 1 1 calc R U . . .
Sc2 Sc -0.00022(8) 0.35848(4) 0.00892(4) 0.0234(2) Uani 1 1 d . . . . .
P2 P 0.20829(12) 0.27086(5) 0.01164(6) 0.0254(3) Uani 1 1 d . . . . .
O3 O -0.1378(3) 0.38479(13) -0.05870(14) 0.0248(7) Uani 1 1 d . . . . .
O4 O 0.0334(3) 0.40714(14) 0.08276(15) 0.0285(8) Uani 1 1 d . . . . .
N5 N 0.1911(4) 0.33658(16) -0.01599(18) 0.0258(9) Uani 1 1 d . . . . .
N6 N 0.0563(4) 0.26636(17) 0.02792(17) 0.0251(9) Uani 1 1 d . . . . .
N7 N 0.0419(4) 0.21513(17) 0.06112(18) 0.0271(9) Uani 1 1 d . . . . .
N8 N -0.0763(4) 0.21108(17) 0.07283(18) 0.0273(9) Uani 1 1 d . . . . .
C54 C -0.2515(5) 0.3961(2) -0.1023(2) 0.0234(10) Uani 1 1 d . . . . .
C55 C -0.3113(5) 0.4531(2) -0.1053(2) 0.0257(11) Uani 1 1 d . . . . .
C56 C -0.4288(5) 0.4616(2) -0.1494(2) 0.0283(11) Uani 1 1 d . . . . .
H56 H -0.471462 0.499152 -0.151692 0.034 Uiso 1 1 calc R U . . .
C57 C -0.4859(5) 0.4179(2) -0.1900(2) 0.0297(12) Uani 1 1 d . . . . .
H57 H -0.566706 0.425177 -0.219259 0.036 Uiso 1 1 calc R U . . .
C58 C -0.4247(5) 0.3634(2) -0.1877(2) 0.0288(11) Uani 1 1 d . . . . .
H58 H -0.462946 0.333747 -0.216481 0.035 Uiso 1 1 calc R U . . .
C59 C -0.3085(5) 0.3508(2) -0.1443(2) 0.0230(10) Uani 1 1 d . . . . .
C60 C -0.2450(5) 0.2889(2) -0.1444(2) 0.0277(11) Uani 1 1 d . . . . .
C61 C -0.3197(6) 0.2507(2) -0.1977(2) 0.0389(13) Uani 1 1 d . . . . .
H61A H -0.412335 0.244327 -0.192086 0.058 Uiso 1 1 calc R U . . .
H61B H -0.273942 0.212592 -0.197646 0.058 Uiso 1 1 calc R U . . .
H61C H -0.320823 0.270725 -0.237711 0.058 Uiso 1 1 calc R U . . .
C62 C -0.0988(5) 0.2931(2) -0.1543(2) 0.0342(12) Uani 1 1 d . . . . .
H62A H -0.096663 0.315179 -0.192782 0.051 Uiso 1 1 calc R U . . .
H62B H -0.063021 0.253346 -0.157711 0.051 Uiso 1 1 calc R U . . .
H62C H -0.043814 0.313605 -0.118657 0.051 Uiso 1 1 calc R U . . .
C63 C -0.2525(5) 0.2567(2) -0.0833(2) 0.0343(12) Uani 1 1 d . . . . .
H63A H -0.201620 0.278888 -0.047883 0.051 Uiso 1 1 calc R U . . .
H63B H -0.213989 0.217093 -0.084144 0.051 Uiso 1 1 calc R U . . .
H63C H -0.346735 0.253541 -0.078900 0.051 Uiso 1 1 calc R U . . .
C64 C -0.2472(5) 0.5058(2) -0.0660(2) 0.0282(11) Uani 1 1 d . . . . .
C65 C -0.3321(6) 0.5620(2) -0.0795(3) 0.0435(15) Uani 1 1 d . . . . .
H65A H -0.421936 0.554845 -0.070551 0.065 Uiso 1 1 calc R U . . .
H65B H -0.340052 0.572826 -0.123612 0.065 Uiso 1 1 calc R U . . .
H65C H -0.288594 0.594122 -0.052993 0.065 Uiso 1 1 calc R U . . .
C66 C -0.2332(6) 0.4942(2) 0.0044(2) 0.0367(13) Uani 1 1 d . . . . .
H66A H -0.202588 0.530220 0.027694 0.055 Uiso 1 1 calc R U . . .
H66B H -0.167551 0.462550 0.017079 0.055 Uiso 1 1 calc R U . . .
H66C H -0.320651 0.482292 0.013331 0.055 Uiso 1 1 calc R U . . .
C67 C -0.1109(5) 0.5191(2) -0.0832(3) 0.0370(13) Uani 1 1 d . . . . .
H67A H -0.122772 0.525442 -0.128418 0.055 Uiso 1 1 calc R U . . .
H67B H -0.049800 0.485781 -0.070981 0.055 Uiso 1 1 calc R U . . .
H67C H -0.072587 0.554771 -0.061118 0.055 Uiso 1 1 calc R U . . .
C68 C 0.0085(5) 0.4383(2) 0.1327(2) 0.0261(11) Uani 1 1 d . . . . .
C69 C 0.0905(5) 0.4882(2) 0.1539(2) 0.0301(12) Uani 1 1 d . . . . .
C70 C 0.0614(6) 0.5192(2) 0.2051(2) 0.0359(13) Uani 1 1 d . . . . .
H70 H 0.114765 0.552564 0.220183 0.043 Uiso 1 1 calc R U . . .
C71 C -0.0414(6) 0.5032(3) 0.2344(3) 0.0440(15) Uani 1 1 d . . . . .
H71 H -0.059530 0.525419 0.268785 0.053 Uiso 1 1 calc R U . . .
C72 C -0.1176(6) 0.4548(2) 0.2133(2) 0.0392(13) Uani 1 1 d . . . . .
H72 H -0.188033 0.443854 0.234226 0.047 Uiso 1 1 calc R U . . .
C73 C -0.0972(5) 0.4209(2) 0.1631(2) 0.0298(12) Uani 1 1 d . . . . .
C74 C 0.2020(5) 0.5113(2) 0.1207(2) 0.0350(13) Uani 1 1 d . . . . .
C75 C 0.2806(6) 0.5631(3) 0.1562(3) 0.0516(16) Uani 1 1 d . . . . .
H75A H 0.218545 0.595714 0.159311 0.077 Uiso 1 1 calc R U . . .
H75B H 0.349877 0.576462 0.133599 0.077 Uiso 1 1 calc R U . . .
H75C H 0.323296 0.550201 0.198310 0.077 Uiso 1 1 calc R U . . .
C76 C 0.1388(6) 0.5330(2) 0.0554(2) 0.0377(13) Uani 1 1 d . . . . .
H76A H 0.084469 0.501418 0.032407 0.057 Uiso 1 1 calc R U . . .
H76B H 0.210051 0.544452 0.033018 0.057 Uiso 1 1 calc R U . . .
H76C H 0.081393 0.567247 0.058751 0.057 Uiso 1 1 calc R U . . .
C77 C 0.3069(5) 0.4628(2) 0.1159(3) 0.0387(13) Uani 1 1 d . . . . .
H77A H 0.349465 0.449783 0.157961 0.058 Uiso 1 1 calc R U . . .
H77B H 0.375665 0.478678 0.094364 0.058 Uiso 1 1 calc R U . . .
H77C H 0.262035 0.429210 0.092227 0.058 Uiso 1 1 calc R U . . .
C78 C -0.1857(5) 0.3651(2) 0.1469(2) 0.0356(13) Uani 1 1 d . . . . .
C79 C -0.3266(8) 0.3755(4) 0.1603(5) 0.120(4) Uani 1 1 d . . . . .
H79A H -0.365545 0.410928 0.138074 0.180 Uiso 1 1 calc R U . . .
H79B H -0.320792 0.380905 0.205382 0.180 Uiso 1 1 calc R U . . .
H79C H -0.383750 0.341348 0.146054 0.180 Uiso 1 1 calc R U . . .
C80 C -0.1177(10) 0.3152(3) 0.1880(3) 0.092(3) Uani 1 1 d . . . . .
H80A H -0.172974 0.279453 0.180229 0.138 Uiso 1 1 calc R U . . .
H80B H -0.107545 0.326450 0.232133 0.138 Uiso 1 1 calc R U . . .
H80C H -0.028820 0.307507 0.178235 0.138 Uiso 1 1 calc R U . . .
C81 C -0.2082(5) 0.3434(2) 0.0790(2) 0.0341(12) Uani 1 1 d . . . . .
H81A H -0.284848 0.316158 0.071270 0.051 Uiso 1 1 calc R U . . .
H81B H -0.127274 0.322863 0.071871 0.051 Uiso 1 1 calc R U . . .
H81C H -0.226730 0.377162 0.050620 0.051 Uiso 1 1 calc R U . . .
C82 C 0.2821(5) 0.3674(2) -0.0522(2) 0.0285(11) Uani 1 1 d . . . . .
C83 C 0.2383(6) 0.4325(2) -0.0577(3) 0.0401(14) Uani 1 1 d . . . . .
H83A H 0.248443 0.449729 -0.015752 0.060 Uiso 1 1 calc R U . . .
H83B H 0.143860 0.435046 -0.078906 0.060 Uiso 1 1 calc R U . . .
H83C H 0.294623 0.454240 -0.081810 0.060 Uiso 1 1 calc R U . . .
C84 C 0.2639(5) 0.3420(2) -0.1185(2) 0.0368(13) Uani 1 1 d . . . . .
H84A H 0.169955 0.346692 -0.139731 0.055 Uiso 1 1 calc R U . . .
H84B H 0.287284 0.299939 -0.116127 0.055 Uiso 1 1 calc R U . . .
H84C H 0.322775 0.362966 -0.141900 0.055 Uiso 1 1 calc R U . . .
C85 C 0.4286(5) 0.3639(2) -0.0190(2) 0.0354(12) Uani 1 1 d . . . . .
H85A H 0.485205 0.384784 -0.043664 0.053 Uiso 1 1 calc R U . . .
H85B H 0.456324 0.322446 -0.014314 0.053 Uiso 1 1 calc R U . . .
H85C H 0.438572 0.382217 0.022397 0.053 Uiso 1 1 calc R U . . .
C86 C 0.3272(5) 0.2606(2) 0.0836(2) 0.0260(11) Uani 1 1 d . . . . .
C87 C 0.3161(5) 0.3000(2) 0.1324(2) 0.0286(11) Uani 1 1 d . . . . .
H87 H 0.257062 0.332867 0.124344 0.034 Uiso 1 1 calc R U . . .
C88 C 0.3909(5) 0.2911(2) 0.1922(2) 0.0337(12) Uani 1 1 d . . . . .
H88 H 0.382809 0.317685 0.224982 0.040 Uiso 1 1 calc R U . . .
C89 C 0.4773(5) 0.2433(2) 0.2038(2) 0.0355(13) Uani 1 1 d . . . . .
H89 H 0.527317 0.236884 0.244821 0.043 Uiso 1 1 calc R U . . .
C90 C 0.4914(5) 0.2053(2) 0.1567(2) 0.0356(13) Uani 1 1 d . . . . .
H90 H 0.552951 0.173339 0.164953 0.043 Uiso 1 1 calc R U . . .
C91 C 0.4157(5) 0.2133(2) 0.0969(2) 0.0308(12) Uani 1 1 d . . . . .
H91 H 0.424679 0.186235 0.064689 0.037 Uiso 1 1 calc R U . . .
C92 C 0.2378(5) 0.2131(2) -0.0410(2) 0.0274(11) Uani 1 1 d . . . . .
C93 C 0.3637(5) 0.2023(2) -0.0557(2) 0.0326(12) Uani 1 1 d . . . . .
H93 H 0.439080 0.225020 -0.036304 0.039 Uiso 1 1 calc R U . . .
C94 C 0.3804(6) 0.1587(2) -0.0985(3) 0.0405(14) Uani 1 1 d . . . . .
H94 H 0.466533 0.152218 -0.108470 0.049 Uiso 1 1 calc R U . . .
C95 C 0.2723(6) 0.1247(2) -0.1264(3) 0.0413(14) Uani 1 1 d . . . . .
H95 H 0.284179 0.094574 -0.155145 0.050 Uiso 1 1 calc R U . . .
C96 C 0.1461(6) 0.1345(2) -0.1124(2) 0.0399(14) Uani 1 1 d . . . . .
H96 H 0.071334 0.111534 -0.132047 0.048 Uiso 1 1 calc R U . . .
C97 C 0.1293(5) 0.1781(2) -0.0697(2) 0.0339(12) Uani 1 1 d . . . . .
H97 H 0.043006 0.184231 -0.059832 0.041 Uiso 1 1 calc R U . . .
C98 C -0.0933(5) 0.1600(2) 0.1093(2) 0.0254(11) Uani 1 1 d . . . . .
C99 C -0.2166(5) 0.1312(2) 0.0913(2) 0.0276(11) Uani 1 1 d . . . . .
C100 C -0.2470(5) 0.0839(2) 0.1267(2) 0.0300(12) Uani 1 1 d . . . . .
H100 H -0.330483 0.063991 0.114284 0.036 Uiso 1 1 calc R U . . .
C101 C -0.1582(5) 0.0649(2) 0.1800(2) 0.0286(11) Uani 1 1 d . . . . .
C102 C -0.0362(5) 0.0942(2) 0.1966(2) 0.0261(11) Uani 1 1 d . . . . .
H102 H 0.025321 0.081511 0.232800 0.031 Uiso 1 1 calc R U . . .
C103 C -0.0001(5) 0.1416(2) 0.1620(2) 0.0248(11) Uani 1 1 d . . . . .
C104 C 0.1344(5) 0.1698(2) 0.1842(2) 0.0329(12) Uani 1 1 d . . . . .
H10D H 0.170068 0.157763 0.227387 0.049 Uiso 1 1 calc R U . . .
H10E H 0.124591 0.212856 0.182257 0.049 Uiso 1 1 calc R U . . .
H10F H 0.196516 0.157333 0.157312 0.049 Uiso 1 1 calc R U . . .
C105 C -0.3147(5) 0.1513(2) 0.0336(2) 0.0341(12) Uani 1 1 d . . . . .
H10G H -0.272879 0.147351 -0.003150 0.051 Uiso 1 1 calc R U . . .
H10H H -0.338685 0.192731 0.038559 0.051 Uiso 1 1 calc R U . . .
H10I H -0.396029 0.126912 0.028083 0.051 Uiso 1 1 calc R U . . .
C106 C -0.1947(6) 0.0150(2) 0.2187(2) 0.0368(13) Uani 1 1 d . . . . .
H10J H -0.203041 -0.021481 0.194071 0.055 Uiso 1 1 calc R U . . .
H10K H -0.280573 0.023669 0.231159 0.055 Uiso 1 1 calc R U . . .
H10L H -0.124258 0.010189 0.256120 0.055 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 P1 2.8846(15) . ?
Sc1 O1 1.913(3) . ?
Sc1 O2 1.909(3) . ?
Sc1 N1 2.159(4) . ?
Sc1 N2 2.205(4) . ?
Sc1 C26 2.782(5) . ?
P1 N1 1.603(4) . ?
P1 N2 1.648(4) . ?
P1 C33 1.803(5) . ?
P1 C39 1.794(5) . ?
O1 C1 1.371(5) . ?
O2 C15 1.374(5) . ?
N1 C29 1.499(6) . ?
N2 N3 1.370(5) . ?
N3 N4 1.266(5) . ?
N4 C45 1.438(6) . ?
C1 C2 1.416(7) . ?
C1 C6 1.427(7) . ?
C2 C3 1.402(7) . ?
C2 C11 1.544(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(7) . ?
C6 C7 1.533(7) . ?
C7 C8 1.536(7) . ?
C7 C9 1.546(7) . ?
C7 C10 1.538(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.542(7) . ?
C11 C13 1.534(7) . ?
C11 C14 1.528(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.398(7) . ?
C15 C20 1.433(7) . ?
C16 C17 1.404(7) . ?
C16 C25 1.547(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(7) . ?
C20 C21 1.528(7) . ?
C21 C22 1.536(7) . ?
C21 C23 1.523(7) . ?
C21 C24 1.546(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(7) . ?
C25 C27 1.546(7) . ?
C25 C28 1.541(7) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(7) . ?
C29 C31 1.534(7) . ?
C29 C32 1.532(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.394(7) . ?
C33 C38 1.391(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(7) . ?
C39 C44 1.389(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(7) . ?
C45 C50 1.398(7) . ?
C46 C47 1.401(7) . ?
C46 C51 1.508(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(7) . ?
C48 C49 1.392(7) . ?
C48 C52 1.514(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(7) . ?
C50 C53 1.512(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
Sc2 P2 2.8901(15) . ?
Sc2 O3 1.916(3) . ?
Sc2 O4 1.925(3) . ?
Sc2 N5 2.168(4) . ?
Sc2 N6 2.182(4) . ?
Sc2 C81 2.852(5) . ?
P2 N5 1.603(4) . ?
P2 N6 1.648(4) . ?
P2 C86 1.798(5) . ?
P2 C92 1.802(5) . ?
O3 C54 1.367(5) . ?
O4 C68 1.362(6) . ?
N5 C82 1.498(6) . ?
N6 N7 1.390(5) . ?
N7 N8 1.274(5) . ?
N8 C98 1.433(6) . ?
C54 C55 1.421(7) . ?
C54 C59 1.421(6) . ?
C55 C56 1.391(6) . ?
C55 C64 1.538(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.376(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(6) . ?
C59 C60 1.543(7) . ?
C60 C61 1.527(7) . ?
C60 C62 1.539(7) . ?
C60 C63 1.532(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.532(7) . ?
C64 C66 1.536(7) . ?
C64 C67 1.529(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.424(7) . ?
C68 C73 1.419(7) . ?
C69 C70 1.398(7) . ?
C69 C74 1.545(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.371(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.368(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.385(7) . ?
C73 C78 1.550(7) . ?
C74 C75 1.540(7) . ?
C74 C76 1.526(7) . ?
C74 C77 1.546(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.529(8) . ?
C78 C80 1.521(8) . ?
C78 C81 1.533(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.537(7) . ?
C82 C84 1.531(7) . ?
C82 C85 1.521(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.409(7) . ?
C86 C91 1.390(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.389(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.383(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.367(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.390(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.395(7) . ?
C92 C97 1.401(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.390(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.379(8) . ?
C95 H95 0.9500 . ?
C95 C96 1.387(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.389(7) . ?
C97 H97 0.9500 . ?
C98 C99 1.396(7) . ?
C98 C103 1.402(7) . ?
C99 C100 1.391(7) . ?
C99 C105 1.513(7) . ?
C100 H100 0.9500 . ?
C100 C101 1.391(7) . ?
C101 C102 1.387(7) . ?
C101 C106 1.499(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.400(6) . ?
C103 C104 1.497(7) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 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
O1 Sc1 P1 131.80(10) . . ?
O1 Sc1 N1 114.62(14) . . ?
O1 Sc1 N2 127.74(14) . . ?
O1 Sc1 C26 87.64(14) . . ?
O2 Sc1 P1 110.29(10) . . ?
O2 Sc1 O1 115.72(14) . . ?
O2 Sc1 N1 108.02(14) . . ?
O2 Sc1 N2 111.81(14) . . ?
O2 Sc1 C26 70.87(14) . . ?
N1 Sc1 P1 33.28(10) . . ?
N1 Sc1 N2 67.52(14) . . ?
N1 Sc1 C26 153.87(15) . . ?
N2 Sc1 P1 34.63(10) . . ?
N2 Sc1 C26 88.30(14) . . ?
C26 Sc1 P1 121.27(11) . . ?
N1 P1 Sc1 47.67(14) . . ?
N1 P1 N2 96.5(2) . . ?
N1 P1 C33 116.8(2) . . ?
N1 P1 C39 117.2(2) . . ?
N2 P1 Sc1 49.48(14) . . ?
N2 P1 C33 107.6(2) . . ?
N2 P1 C39 111.9(2) . . ?
C33 P1 Sc1 118.18(16) . . ?
C39 P1 Sc1 135.05(16) . . ?
C39 P1 C33 106.2(2) . . ?
C1 O1 Sc1 168.6(3) . . ?
C15 O2 Sc1 159.0(3) . . ?
P1 N1 Sc1 99.05(18) . . ?
C29 N1 Sc1 133.2(3) . . ?
C29 N1 P1 127.5(3) . . ?
P1 N2 Sc1 95.89(18) . . ?
N3 N2 Sc1 148.0(3) . . ?
N3 N2 P1 112.3(3) . . ?
N4 N3 N2 113.1(4) . . ?
N3 N4 C45 112.4(4) . . ?
O1 C1 C2 118.9(4) . . ?
O1 C1 C6 119.9(4) . . ?
C2 C1 C6 121.2(4) . . ?
C1 C2 C11 123.4(4) . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 C11 119.0(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(5) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C7 123.4(4) . . ?
C5 C6 C1 117.3(5) . . ?
C5 C6 C7 119.3(4) . . ?
C6 C7 C8 112.8(4) . . ?
C6 C7 C9 111.2(4) . . ?
C6 C7 C10 109.9(4) . . ?
C8 C7 C9 105.8(4) . . ?
C8 C7 C10 106.4(4) . . ?
C10 C7 C9 110.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 111.8(4) . . ?
C13 C11 C2 109.7(4) . . ?
C13 C11 C12 106.4(4) . . ?
C14 C11 C2 111.4(4) . . ?
C14 C11 C12 106.8(4) . . ?
C14 C11 C13 110.7(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 120.5(4) . . ?
O2 C15 C20 118.3(4) . . ?
C16 C15 C20 121.2(4) . . ?
C15 C16 C17 117.5(5) . . ?
C15 C16 C25 128.0(4) . . ?
C17 C16 C25 114.5(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(5) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C21 122.5(4) . . ?
C19 C20 C15 117.4(5) . . ?
C19 C20 C21 120.0(5) . . ?
C20 C21 C22 109.9(4) . . ?
C20 C21 C24 111.9(5) . . ?
C22 C21 C24 106.1(4) . . ?
C23 C21 C20 112.4(4) . . ?
C23 C21 C22 110.0(5) . . ?
C23 C21 C24 106.3(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C16 117.3(4) . . ?
C26 C25 C27 105.5(4) . . ?
C26 C25 C28 106.7(4) . . ?
C27 C25 C16 109.1(4) . . ?
C28 C25 C16 108.2(4) . . ?
C28 C25 C27 109.8(4) . . ?
Sc1 C26 H26A 49.6 . . ?
Sc1 C26 H26B 127.1 . . ?
Sc1 C26 H26C 60.0 . . ?
C25 C26 Sc1 123.1(3) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 111.3(4) . . ?
N1 C29 C31 106.6(4) . . ?
N1 C29 C32 112.2(4) . . ?
C30 C29 C31 108.8(4) . . ?
C30 C29 C32 110.3(4) . . ?
C32 C29 C31 107.3(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P1 124.7(4) . . ?
C38 C33 P1 116.6(4) . . ?
C38 C33 C34 118.5(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(5) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(5) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.7(5) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 P1 121.2(4) . . ?
C44 C39 P1 119.8(4) . . ?
C44 C39 C40 119.0(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.3(5) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 120.0(5) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 N4 123.7(4) . . ?
C50 C45 N4 115.1(4) . . ?
C50 C45 C46 121.1(4) . . ?
C45 C46 C51 123.6(4) . . ?
C47 C46 C45 117.4(4) . . ?
C47 C46 C51 118.9(4) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.3(4) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C49 118.5(4) . . ?
C47 C48 C52 119.6(4) . . ?
C49 C48 C52 122.0(5) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(5) . . ?
C50 C49 H49 119.4 . . ?
C45 C50 C53 120.3(4) . . ?
C49 C50 C45 119.3(4) . . ?
C49 C50 C53 120.3(4) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O3 Sc2 P2 130.45(10) . . ?
O3 Sc2 O4 116.68(14) . . ?
O3 Sc2 N5 115.50(14) . . ?
O3 Sc2 N6 124.63(14) . . ?
O3 Sc2 C81 86.97(14) . . ?
O4 Sc2 P2 111.47(10) . . ?
O4 Sc2 N5 108.56(14) . . ?
O4 Sc2 N6 113.05(14) . . ?
O4 Sc2 C81 69.54(13) . . ?
N5 Sc2 P2 33.21(10) . . ?
N5 Sc2 N6 67.32(14) . . ?
N5 Sc2 C81 153.49(15) . . ?
N6 Sc2 P2 34.47(10) . . ?
N6 Sc2 C81 88.70(15) . . ?
C81 Sc2 P2 121.25(11) . . ?
N5 P2 Sc2 47.82(14) . . ?
N5 P2 N6 95.8(2) . . ?
N5 P2 C86 117.0(2) . . ?
N5 P2 C92 117.1(2) . . ?
N6 P2 Sc2 48.54(14) . . ?
N6 P2 C86 107.4(2) . . ?
N6 P2 C92 111.7(2) . . ?
C86 P2 Sc2 118.03(16) . . ?
C86 P2 C92 107.2(2) . . ?
C92 P2 Sc2 134.12(16) . . ?
C54 O3 Sc2 168.9(3) . . ?
C68 O4 Sc2 159.3(3) . . ?
P2 N5 Sc2 98.97(18) . . ?
C82 N5 Sc2 134.1(3) . . ?
C82 N5 P2 126.8(3) . . ?
P2 N6 Sc2 96.98(18) . . ?
N7 N6 Sc2 147.9(3) . . ?
N7 N6 P2 111.1(3) . . ?
N8 N7 N6 111.2(4) . . ?
N7 N8 C98 112.8(4) . . ?
O3 C54 C55 119.8(4) . . ?
O3 C54 C59 119.7(4) . . ?
C55 C54 C59 120.6(4) . . ?
C54 C55 C64 123.3(4) . . ?
C56 C55 C54 117.3(4) . . ?
C56 C55 C64 119.2(4) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 C55 122.6(5) . . ?
C57 C56 H56 118.7 . . ?
C56 C57 H57 120.3 . . ?
C58 C57 C56 119.4(4) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 119.1 . . ?
C57 C58 C59 121.7(5) . . ?
C59 C58 H58 119.1 . . ?
C54 C59 C60 122.6(4) . . ?
C58 C59 C54 118.4(4) . . ?
C58 C59 C60 119.0(4) . . ?
C61 C60 C59 111.7(4) . . ?
C61 C60 C62 106.1(4) . . ?
C61 C60 C63 106.9(4) . . ?
C62 C60 C59 110.8(4) . . ?
C63 C60 C59 110.0(4) . . ?
C63 C60 C62 111.2(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C55 112.2(4) . . ?
C65 C64 C66 105.9(4) . . ?
C66 C64 C55 111.7(4) . . ?
C67 C64 C55 108.8(4) . . ?
C67 C64 C65 106.8(4) . . ?
C67 C64 C66 111.4(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O4 C68 C69 118.9(4) . . ?
O4 C68 C73 120.0(4) . . ?
C73 C68 C69 121.0(4) . . ?
C68 C69 C74 123.4(4) . . ?
C70 C69 C68 117.2(5) . . ?
C70 C69 C74 119.3(4) . . ?
C69 C70 H70 118.8 . . ?
C71 C70 C69 122.3(5) . . ?
C71 C70 H70 118.8 . . ?
C70 C71 H71 120.5 . . ?
C72 C71 C70 119.1(5) . . ?
C72 C71 H71 120.5 . . ?
C71 C72 H72 118.4 . . ?
C71 C72 C73 123.3(5) . . ?
C73 C72 H72 118.4 . . ?
C68 C73 C78 125.2(4) . . ?
C72 C73 C68 117.1(5) . . ?
C72 C73 C78 117.6(4) . . ?
C69 C74 C77 111.4(4) . . ?
C75 C74 C69 112.2(5) . . ?
C75 C74 C77 106.3(4) . . ?
C76 C74 C69 109.4(4) . . ?
C76 C74 C75 107.7(4) . . ?
C76 C74 C77 109.6(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C73 110.5(5) . . ?
C79 C78 C81 105.3(5) . . ?
C80 C78 C73 107.3(5) . . ?
C80 C78 C79 109.6(7) . . ?
C80 C78 C81 107.2(5) . . ?
C81 C78 C73 116.9(4) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Sc2 C81 H81A 128.7 . . ?
Sc2 C81 H81B 41.0 . . ?
Sc2 C81 H81C 68.8 . . ?
C78 C81 Sc2 119.4(3) . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N5 C82 C83 106.9(4) . . ?
N5 C82 C84 110.3(4) . . ?
N5 C82 C85 111.5(4) . . ?
C84 C82 C83 108.0(4) . . ?
C85 C82 C83 109.1(4) . . ?
C85 C82 C84 110.9(4) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 P2 116.0(4) . . ?
C91 C86 P2 125.2(4) . . ?
C91 C86 C87 118.3(4) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 C86 120.5(5) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 120.2 . . ?
C89 C88 C87 119.7(5) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 119.7 . . ?
C90 C89 C88 120.7(5) . . ?
C90 C89 H89 119.7 . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.1(5) . . ?
C91 C90 H90 119.9 . . ?
C86 C91 H91 119.6 . . ?
C90 C91 C86 120.8(5) . . ?
C90 C91 H91 119.6 . . ?
C93 C92 P2 123.1(4) . . ?
C93 C92 C97 118.0(5) . . ?
C97 C92 P2 118.9(4) . . ?
C92 C93 H93 119.5 . . ?
C94 C93 C92 121.0(5) . . ?
C94 C93 H93 119.5 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.1(5) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0(5) . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.1 . . ?
C95 C96 C97 119.9(5) . . ?
C97 C96 H96 120.1 . . ?
C92 C97 H97 119.5 . . ?
C96 C97 C92 121.0(5) . . ?
C96 C97 H97 119.5 . . ?
C99 C98 N8 114.7(4) . . ?
C99 C98 C103 121.0(4) . . ?
C103 C98 N8 124.1(4) . . ?
C98 C99 C105 120.1(4) . . ?
C100 C99 C98 119.1(4) . . ?
C100 C99 C105 120.9(4) . . ?
C99 C100 H100 119.2 . . ?
C99 C100 C101 121.6(5) . . ?
C101 C100 H100 119.2 . . ?
C100 C101 C106 120.8(5) . . ?
C102 C101 C100 118.0(4) . . ?
C102 C101 C106 121.2(4) . . ?
C101 C102 H102 118.7 . . ?
C101 C102 C103 122.6(4) . . ?
C103 C102 H102 118.7 . . ?
C98 C103 C104 124.2(4) . . ?
C102 C103 C98 117.7(4) . . ?
C102 C103 C104 118.1(4) . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C99 C105 H10G 109.5 . . ?
C99 C105 H10H 109.5 . . ?
C99 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C101 C106 H10J 109.5 . . ?
C101 C106 H10K 109.5 . . ?
C101 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 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 P1 N1 C29 175.2(5) . . . . ?
Sc1 P1 N2 N3 164.5(4) . . . . ?
Sc1 P1 C33 C34 -162.8(4) . . . . ?
Sc1 P1 C33 C38 11.9(4) . . . . ?
Sc1 P1 C39 C40 -135.6(3) . . . . ?
Sc1 P1 C39 C44 42.2(5) . . . . ?
Sc1 O1 C1 C2 64.0(17) . . . . ?
Sc1 O1 C1 C6 -115.9(15) . . . . ?
Sc1 O2 C15 C16 -3.1(11) . . . . ?
Sc1 O2 C15 C20 177.5(6) . . . . ?
Sc1 N1 C29 C30 -131.3(4) . . . . ?
Sc1 N1 C29 C31 -12.8(6) . . . . ?
Sc1 N1 C29 C32 104.4(5) . . . . ?
Sc1 N2 N3 N4 -30.9(7) . . . . ?
P1 N1 C29 C30 55.2(6) . . . . ?
P1 N1 C29 C31 173.7(4) . . . . ?
P1 N1 C29 C32 -69.0(5) . . . . ?
P1 N2 N3 N4 179.2(3) . . . . ?
P1 C33 C34 C35 175.2(4) . . . . ?
P1 C33 C38 C37 -176.7(4) . . . . ?
P1 C39 C40 C41 175.9(4) . . . . ?
P1 C39 C44 C43 -176.6(4) . . . . ?
O1 C1 C2 C3 -179.3(4) . . . . ?
O1 C1 C2 C11 -0.6(7) . . . . ?
O1 C1 C6 C5 177.8(4) . . . . ?
O1 C1 C6 C7 -4.0(7) . . . . ?
O2 C15 C16 C17 -176.7(4) . . . . ?
O2 C15 C16 C25 2.5(7) . . . . ?
O2 C15 C20 C19 174.5(4) . . . . ?
O2 C15 C20 C21 -10.5(7) . . . . ?
N1 P1 N2 Sc1 8.5(2) . . . . ?
N1 P1 N2 N3 173.0(3) . . . . ?
N1 P1 C33 C34 143.0(4) . . . . ?
N1 P1 C33 C38 -42.3(4) . . . . ?
N1 P1 C39 C40 -79.4(4) . . . . ?
N1 P1 C39 C44 98.4(4) . . . . ?
N2 P1 N1 Sc1 -8.8(2) . . . . ?
N2 P1 N1 C29 166.4(4) . . . . ?
N2 P1 C33 C34 -109.9(4) . . . . ?
N2 P1 C33 C38 64.8(4) . . . . ?
N2 P1 C39 C40 170.5(4) . . . . ?
N2 P1 C39 C44 -11.7(5) . . . . ?
N2 N3 N4 C45 179.6(4) . . . . ?
N3 N4 C45 C46 -48.6(6) . . . . ?
N3 N4 C45 C50 134.9(4) . . . . ?
N4 C45 C46 C47 -178.6(4) . . . . ?
N4 C45 C46 C51 -0.6(7) . . . . ?
N4 C45 C50 C49 -179.4(4) . . . . ?
N4 C45 C50 C53 -1.0(6) . . . . ?
C1 C2 C3 C4 1.8(7) . . . . ?
C1 C2 C11 C12 177.3(5) . . . . ?
C1 C2 C11 C13 -65.0(6) . . . . ?
C1 C2 C11 C14 57.9(6) . . . . ?
C1 C6 C7 C8 -178.0(5) . . . . ?
C1 C6 C7 C9 63.4(6) . . . . ?
C1 C6 C7 C10 -59.5(6) . . . . ?
C2 C1 C6 C5 -2.1(7) . . . . ?
C2 C1 C6 C7 176.0(4) . . . . ?
C2 C3 C4 C5 -2.6(8) . . . . ?
C3 C2 C11 C12 -4.1(7) . . . . ?
C3 C2 C11 C13 113.7(5) . . . . ?
C3 C2 C11 C14 -123.4(5) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C4 C5 C6 C1 1.3(7) . . . . ?
C4 C5 C6 C7 -176.9(5) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C5 C6 C7 C9 -118.5(5) . . . . ?
C5 C6 C7 C10 118.6(5) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
C6 C1 C2 C11 179.3(4) . . . . ?
C11 C2 C3 C4 -177.0(5) . . . . ?
C15 C16 C17 C18 1.0(7) . . . . ?
C15 C16 C25 C26 6.8(7) . . . . ?
C15 C16 C25 C27 126.7(5) . . . . ?
C15 C16 C25 C28 -113.9(5) . . . . ?
C15 C20 C21 C22 -56.6(6) . . . . ?
C15 C20 C21 C23 66.2(6) . . . . ?
C15 C20 C21 C24 -174.2(5) . . . . ?
C16 C15 C20 C19 -4.9(7) . . . . ?
C16 C15 C20 C21 170.1(4) . . . . ?
C16 C17 C18 C19 -2.4(8) . . . . ?
C16 C25 C26 Sc1 -13.5(6) . . . . ?
C17 C16 C25 C26 -174.0(4) . . . . ?
C17 C16 C25 C27 -54.1(5) . . . . ?
C17 C16 C25 C28 65.3(5) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C18 C19 C20 C15 3.6(7) . . . . ?
C18 C19 C20 C21 -171.6(5) . . . . ?
C19 C20 C21 C22 118.3(5) . . . . ?
C19 C20 C21 C23 -118.9(5) . . . . ?
C19 C20 C21 C24 0.7(7) . . . . ?
C20 C15 C16 C17 2.7(7) . . . . ?
C20 C15 C16 C25 -178.1(4) . . . . ?
C25 C16 C17 C18 -178.3(5) . . . . ?
C27 C25 C26 Sc1 -135.3(4) . . . . ?
C28 C25 C26 Sc1 108.0(4) . . . . ?
C33 P1 N1 Sc1 104.8(2) . . . . ?
C33 P1 N1 C29 -80.0(4) . . . . ?
C33 P1 N2 Sc1 -112.4(2) . . . . ?
C33 P1 N2 N3 52.2(4) . . . . ?
C33 P1 C39 C40 53.3(4) . . . . ?
C33 P1 C39 C44 -128.9(4) . . . . ?
C33 C34 C35 C36 0.4(8) . . . . ?
C34 C33 C38 C37 -1.6(7) . . . . ?
C34 C35 C36 C37 -0.2(8) . . . . ?
C35 C36 C37 C38 -0.9(8) . . . . ?
C36 C37 C38 C33 1.9(8) . . . . ?
C38 C33 C34 C35 0.5(7) . . . . ?
C39 P1 N1 Sc1 -127.4(2) . . . . ?
C39 P1 N1 C29 47.7(5) . . . . ?
C39 P1 N2 Sc1 131.32(19) . . . . ?
C39 P1 N2 N3 -64.2(3) . . . . ?
C39 P1 C33 C34 10.0(5) . . . . ?
C39 P1 C33 C38 -175.2(4) . . . . ?
C39 C40 C41 C42 1.9(8) . . . . ?
C40 C39 C44 C43 1.2(7) . . . . ?
C40 C41 C42 C43 -1.1(9) . . . . ?
C41 C42 C43 C44 0.4(9) . . . . ?
C42 C43 C44 C39 -0.5(8) . . . . ?
C44 C39 C40 C41 -1.9(7) . . . . ?
C45 C46 C47 C48 -1.1(7) . . . . ?
C46 C45 C50 C49 3.9(7) . . . . ?
C46 C45 C50 C53 -177.7(4) . . . . ?
C46 C47 C48 C49 2.6(7) . . . . ?
C46 C47 C48 C52 -176.5(4) . . . . ?
C47 C48 C49 C50 -0.8(7) . . . . ?
C48 C49 C50 C45 -2.4(7) . . . . ?
C48 C49 C50 C53 179.2(4) . . . . ?
C50 C45 C46 C47 -2.2(7) . . . . ?
C50 C45 C46 C51 175.7(5) . . . . ?
C51 C46 C47 C48 -179.1(5) . . . . ?
C52 C48 C49 C50 178.2(5) . . . . ?
Sc2 P2 N5 C82 -175.8(5) . . . . ?
Sc2 P2 N6 N7 -164.2(4) . . . . ?
Sc2 P2 C86 C87 -5.1(4) . . . . ?
Sc2 P2 C86 C91 166.5(4) . . . . ?
Sc2 P2 C92 C93 136.0(4) . . . . ?
Sc2 P2 C92 C97 -42.5(5) . . . . ?
Sc2 O3 C54 C55 115.1(15) . . . . ?
Sc2 O3 C54 C59 -65.3(17) . . . . ?
Sc2 O4 C68 C69 -150.3(7) . . . . ?
Sc2 O4 C68 C73 30.0(11) . . . . ?
Sc2 N5 C82 C83 16.0(6) . . . . ?
Sc2 N5 C82 C84 -101.1(5) . . . . ?
Sc2 N5 C82 C85 135.1(4) . . . . ?
Sc2 N6 N7 N8 31.7(7) . . . . ?
P2 N5 C82 C83 -169.8(4) . . . . ?
P2 N5 C82 C84 73.1(5) . . . . ?
P2 N5 C82 C85 -50.7(5) . . . . ?
P2 N6 N7 N8 -178.9(3) . . . . ?
P2 C86 C87 C88 171.5(4) . . . . ?
P2 C86 C91 C90 -171.5(4) . . . . ?
P2 C92 C93 C94 -177.5(4) . . . . ?
P2 C92 C97 C96 177.5(4) . . . . ?
O3 C54 C55 C56 -178.4(4) . . . . ?
O3 C54 C55 C64 6.2(7) . . . . ?
O3 C54 C59 C58 179.4(4) . . . . ?
O3 C54 C59 C60 -1.7(6) . . . . ?
O4 C68 C69 C70 179.7(4) . . . . ?
O4 C68 C69 C74 3.6(7) . . . . ?
O4 C68 C73 C72 -179.6(4) . . . . ?
O4 C68 C73 C78 4.2(7) . . . . ?
N5 P2 N6 Sc2 -8.31(19) . . . . ?
N5 P2 N6 N7 -172.5(3) . . . . ?
N5 P2 C86 C87 49.3(4) . . . . ?
N5 P2 C86 C91 -139.1(4) . . . . ?
N5 P2 C92 C93 79.7(5) . . . . ?
N5 P2 C92 C97 -98.8(4) . . . . ?
N6 P2 N5 Sc2 8.41(19) . . . . ?
N6 P2 N5 C82 -167.4(4) . . . . ?
N6 P2 C86 C87 -56.9(4) . . . . ?
N6 P2 C86 C91 114.8(4) . . . . ?
N6 P2 C92 C93 -171.4(4) . . . . ?
N6 P2 C92 C97 10.1(5) . . . . ?
N6 N7 N8 C98 -177.5(4) . . . . ?
N7 N8 C98 C99 -139.7(4) . . . . ?
N7 N8 C98 C103 44.8(6) . . . . ?
N8 C98 C99 C100 -175.1(4) . . . . ?
N8 C98 C99 C105 5.4(6) . . . . ?
N8 C98 C103 C102 173.9(4) . . . . ?
N8 C98 C103 C104 -5.2(7) . . . . ?
C54 C55 C56 C57 -1.3(7) . . . . ?
C54 C55 C64 C65 179.0(5) . . . . ?
C54 C55 C64 C66 -62.2(6) . . . . ?
C54 C55 C64 C67 61.1(6) . . . . ?
C54 C59 C60 C61 -175.2(4) . . . . ?
C54 C59 C60 C62 -57.1(6) . . . . ?
C54 C59 C60 C63 66.3(5) . . . . ?
C55 C54 C59 C58 -0.9(7) . . . . ?
C55 C54 C59 C60 178.0(4) . . . . ?
C55 C56 C57 C58 -0.6(7) . . . . ?
C56 C55 C64 C65 3.7(6) . . . . ?
C56 C55 C64 C66 122.4(5) . . . . ?
C56 C55 C64 C67 -114.2(5) . . . . ?
C56 C57 C58 C59 1.8(7) . . . . ?
C57 C58 C59 C54 -1.0(7) . . . . ?
C57 C58 C59 C60 -179.9(4) . . . . ?
C58 C59 C60 C61 3.7(6) . . . . ?
C58 C59 C60 C62 121.8(5) . . . . ?
C58 C59 C60 C63 -114.8(5) . . . . ?
C59 C54 C55 C56 2.0(7) . . . . ?
C59 C54 C55 C64 -173.4(4) . . . . ?
C64 C55 C56 C57 174.4(4) . . . . ?
C68 C69 C70 C71 -0.2(8) . . . . ?
C68 C69 C74 C75 -176.2(5) . . . . ?
C68 C69 C74 C76 64.3(6) . . . . ?
C68 C69 C74 C77 -57.1(6) . . . . ?
C68 C73 C78 C79 -149.6(6) . . . . ?
C68 C73 C78 C80 91.0(6) . . . . ?
C68 C73 C78 C81 -29.2(7) . . . . ?
C69 C68 C73 C72 0.7(7) . . . . ?
C69 C68 C73 C78 -175.5(5) . . . . ?
C69 C70 C71 C72 0.8(9) . . . . ?
C70 C69 C74 C75 7.7(7) . . . . ?
C70 C69 C74 C76 -111.8(5) . . . . ?
C70 C69 C74 C77 126.9(5) . . . . ?
C70 C71 C72 C73 -0.6(9) . . . . ?
C71 C72 C73 C68 -0.1(8) . . . . ?
C71 C72 C73 C78 176.4(5) . . . . ?
C72 C73 C78 C79 34.2(7) . . . . ?
C72 C73 C78 C80 -85.2(6) . . . . ?
C72 C73 C78 C81 154.6(5) . . . . ?
C73 C68 C69 C70 -0.6(7) . . . . ?
C73 C68 C69 C74 -176.7(4) . . . . ?
C73 C78 C81 Sc2 32.9(6) . . . . ?
C74 C69 C70 C71 176.1(5) . . . . ?
C79 C78 C81 Sc2 155.9(5) . . . . ?
C80 C78 C81 Sc2 -87.4(5) . . . . ?
C86 P2 N5 Sc2 -104.5(2) . . . . ?
C86 P2 N5 C82 79.7(4) . . . . ?
C86 P2 N6 Sc2 112.3(2) . . . . ?
C86 P2 N6 N7 -51.8(3) . . . . ?
C86 P2 C92 C93 -54.0(5) . . . . ?
C86 P2 C92 C97 127.5(4) . . . . ?
C86 C87 C88 C89 0.3(7) . . . . ?
C87 C86 C91 C90 -0.1(7) . . . . ?
C87 C88 C89 C90 1.0(8) . . . . ?
C88 C89 C90 C91 -1.9(8) . . . . ?
C89 C90 C91 C86 1.4(8) . . . . ?
C91 C86 C87 C88 -0.8(7) . . . . ?
C92 P2 N5 Sc2 126.3(2) . . . . ?
C92 P2 N5 C82 -49.5(4) . . . . ?
C92 P2 N6 Sc2 -130.45(19) . . . . ?
C92 P2 N6 N7 65.4(3) . . . . ?
C92 P2 C86 C87 -177.0(4) . . . . ?
C92 P2 C86 C91 -5.4(5) . . . . ?
C92 C93 C94 C95 -0.9(8) . . . . ?
C93 C92 C97 C96 -1.0(7) . . . . ?
C93 C94 C95 C96 0.8(8) . . . . ?
C94 C95 C96 C97 -0.9(8) . . . . ?
C95 C96 C97 C92 1.0(8) . . . . ?
C97 C92 C93 C94 1.0(7) . . . . ?
C98 C99 C100 C101 0.7(7) . . . . ?
C99 C98 C103 C102 -1.3(7) . . . . ?
C99 C98 C103 C104 179.6(5) . . . . ?
C99 C100 C101 C102 -1.0(7) . . . . ?
C99 C100 C101 C106 178.1(5) . . . . ?
C100 C101 C102 C103 0.2(7) . . . . ?
C101 C102 C103 C98 1.0(7) . . . . ?
C101 C102 C103 C104 -179.9(4) . . . . ?
C103 C98 C99 C100 0.5(7) . . . . ?
C103 C98 C99 C105 -179.0(4) . . . . ?
C105 C99 C100 C101 -179.8(5) . . . . ?
C106 C101 C102 C103 -178.9(4) . . . . ?

