# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_g181125c
_database_code_depnum_ccdc_archive 'CCDC 1901722'
loop_
_audit_author_name
_audit_author_address
'Pengfei Xu'
;Soochow university
China
;
_audit_update_record             
;
2019-03-07 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H79 N2 O P Sc Si'
_chemical_formula_weight         864.20
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.7689(7)
_cell_length_b                   13.2332(9)
_cell_length_c                   21.5000(12)
_cell_angle_alpha                97.719(5)
_cell_angle_beta                 102.325(5)
_cell_angle_gamma                105.930(6)
_cell_volume                     2555.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3567
_cell_measurement_theta_min      3.4470
_cell_measurement_theta_max      25.6790

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      1.123
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             938
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.236
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28994
_diffrn_reflns_av_unetI/netI     0.1631
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.817
_diffrn_reflns_theta_max         30.295
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13310
_reflns_number_gt                5919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0517P)²+0.9532P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13310
_refine_ls_number_parameters     534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1982
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.1969
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.50838(7) 0.52600(5) 0.69702(3) 0.03279(19) Uani 1 1 d . . . . .
N1 N 0.7316(3) 0.6189(2) 0.71837(13) 0.0323(7) Uani 1 1 d . . . . .
N2 N 0.5738(3) 0.4392(2) 0.76757(13) 0.0324(7) Uani 1 1 d . . . . .
O1 O 0.3907(3) 0.61865(19) 0.70906(11) 0.0369(6) Uani 1 1 d . . . . .
P1 P 0.86461(11) 0.94892(8) 0.77750(5) 0.0414(3) Uani 1 1 d . . . . .
Si1 Si 0.26589(13) 0.31101(9) 0.56094(5) 0.0475(3) Uani 1 1 d . . . . .
C1 C 0.9301(4) 0.5840(3) 0.6735(2) 0.0499(11) Uani 1 1 d . . . . .
H1A H 0.9040 0.6056 0.6329 0.075 Uiso 1 1 calc R U . . .
H1B H 0.9696 0.5257 0.6673 0.075 Uiso 1 1 calc R U . . .
H1C H 1.0028 0.6435 0.7047 0.075 Uiso 1 1 calc R U . . .
C2 C 0.7947(4) 0.5483(3) 0.69811(15) 0.0333(8) Uani 1 1 d . . . . .
C3 C 0.7389(4) 0.4358(3) 0.69817(16) 0.0353(8) Uani 1 1 d . . . . .
C4 C 0.6592(4) 0.3920(3) 0.74092(16) 0.0370(9) Uani 1 1 d . . . . .
C5 C 0.6706(5) 0.2856(3) 0.75630(19) 0.0526(11) Uani 1 1 d . . . . .
H5A H 0.6468 0.2779 0.7968 0.079 Uiso 1 1 calc R U . . .
H5B H 0.7693 0.2836 0.7595 0.079 Uiso 1 1 calc R U . . .
H5C H 0.6028 0.2280 0.7223 0.079 Uiso 1 1 calc R U . . .
C6 C 0.7847(5) 0.3586(3) 0.65395(19) 0.0516(11) Uani 1 1 d . . . . .
H6A H 0.8805 0.3563 0.6752 0.077 Uiso 1 1 calc R U . . .
H6B H 0.7881 0.3828 0.6140 0.077 Uiso 1 1 calc R U . . .
H6C H 0.7144 0.2882 0.6448 0.077 Uiso 1 1 calc R U . . .
C7 C 0.5406(4) 0.4133(3) 0.82679(16) 0.0342(8) Uani 1 1 d . . . . .
C8 C 0.6476(4) 0.4655(3) 0.88581(17) 0.0418(10) Uani 1 1 d . . . . .
C9 C 0.6147(5) 0.4440(3) 0.94345(18) 0.0533(11) Uani 1 1 d . . . . .
H9 H 0.6842 0.4775 0.9829 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4805(5) 0.3736(3) 0.94309(19) 0.0561(12) Uani 1 1 d . . . . .
H10 H 0.4600 0.3604 0.9821 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3779(5) 0.3236(3) 0.88546(19) 0.0508(11) Uani 1 1 d . . . . .
H11 H 0.2881 0.2763 0.8859 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4036(4) 0.3411(3) 0.82605(17) 0.0389(9) Uani 1 1 d . . . . .
C13 C 0.7976(5) 0.5413(3) 0.88830(18) 0.0505(11) Uani 1 1 d . . . . .
H13 H 0.7923 0.5603 0.8455 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8458(5) 0.6449(4) 0.9385(2) 0.0727(14) Uani 1 1 d . . . . .
H14A H 0.7716 0.6801 0.9313 0.109 Uiso 1 1 calc R U . . .
H14B H 0.9372 0.6911 0.9348 0.109 Uiso 1 1 calc R U . . .
H14C H 0.8589 0.6291 0.9813 0.109 Uiso 1 1 calc R U . . .
C15 C 0.9151(5) 0.4849(4) 0.9006(2) 0.0710(14) Uani 1 1 d . . . . .
H15A H 0.9195 0.4623 0.9414 0.106 Uiso 1 1 calc R U . . .
H15B H 1.0093 0.5337 0.9020 0.106 Uiso 1 1 calc R U . . .
H15C H 0.8903 0.4234 0.8662 0.106 Uiso 1 1 calc R U . . .
C16 C 0.2896(5) 0.2755(3) 0.76423(18) 0.0484(11) Uani 1 1 d . . . . .
H16 H 0.3158 0.3059 0.7277 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2900(6) 0.1587(3) 0.7534(2) 0.0752(15) Uani 1 1 d . . . . .
H17A H 0.3882 0.1571 0.7545 0.113 Uiso 1 1 calc R U . . .
H17B H 0.2247 0.1203 0.7118 0.113 Uiso 1 1 calc R U . . .
H17C H 0.2575 0.1257 0.7870 0.113 Uiso 1 1 calc R U . . .
C18 C 0.1321(5) 0.2739(4) 0.7629(2) 0.0660(13) Uani 1 1 d . . . . .
H18A H 0.1049 0.2457 0.7990 0.099 Uiso 1 1 calc R U . . .
H18B H 0.0659 0.2295 0.7229 0.099 Uiso 1 1 calc R U . . .
H18C H 0.1266 0.3457 0.7661 0.099 Uiso 1 1 calc R U . . .
C19 C 0.8119(4) 0.7344(3) 0.72696(18) 0.0416(10) Uani 1 1 d . . . . .
H19A H 0.8095 0.7521 0.6845 0.050 Uiso 1 1 calc R U . . .
H19B H 0.9143 0.7480 0.7497 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7478(4) 0.8071(3) 0.76466(17) 0.0388(9) Uani 1 1 d . . . . .
H20A H 0.7444 0.7875 0.8063 0.047 Uiso 1 1 calc R U . . .
H20B H 0.6480 0.7986 0.7406 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8034(5) 0.9824(3) 0.69814(18) 0.0472(11) Uani 1 1 d . . . . .
C22 C 0.8870(5) 0.9735(3) 0.6540(2) 0.0635(13) Uani 1 1 d . . . . .
H22 H 0.9693 0.9508 0.6654 0.076 Uiso 1 1 calc R U . . .
C23 C 0.8492(8) 0.9981(5) 0.5935(2) 0.090(2) Uani 1 1 d . . . . .
H23 H 0.9052 0.9908 0.5642 0.108 Uiso 1 1 calc R U . . .
C24 C 0.7299(10) 1.0331(4) 0.5765(3) 0.101(2) Uani 1 1 d . . . . .
H24 H 0.7056 1.0503 0.5359 0.121 Uiso 1 1 calc R U . . .
C25 C 0.6459(7) 1.0429(4) 0.6193(3) 0.0889(19) Uani 1 1 d . . . . .
H25 H 0.5648 1.0669 0.6079 0.107 Uiso 1 1 calc R U . . .
C26 C 0.6828(6) 1.0168(4) 0.6797(2) 0.0692(14) Uani 1 1 d . . . . .
H26 H 0.6248 1.0226 0.7083 0.083 Uiso 1 1 calc R U . . .
C27 C 0.7780(4) 1.0212(3) 0.82753(17) 0.0419(9) Uani 1 1 d . . . . .
C28 C 0.6316(5) 0.9870(3) 0.8282(2) 0.0564(12) Uani 1 1 d . . . . .
H28 H 0.5700 0.9212 0.8027 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5751(6) 1.0495(4) 0.8664(2) 0.0699(14) Uani 1 1 d . . . . .
H29 H 0.4762 1.0254 0.8663 0.084 Uiso 1 1 calc R U . . .
C30 C 0.6642(6) 1.1462(4) 0.9043(2) 0.0658(13) Uani 1 1 d . . . . .
H30 H 0.6258 1.1879 0.9297 0.079 Uiso 1 1 calc R U . . .
C31 C 0.8098(6) 1.1815(3) 0.9049(2) 0.0597(12) Uani 1 1 d . . . . .
H31 H 0.8707 1.2472 0.9309 0.072 Uiso 1 1 calc R U . . .
C32 C 0.8666(5) 1.1193(3) 0.86672(18) 0.0494(11) Uani 1 1 d . . . . .
H32 H 0.9658 1.1437 0.8674 0.059 Uiso 1 1 calc R U . . .
C33 C 0.4289(4) 0.4302(3) 0.59552(17) 0.0468(10) Uani 1 1 d . . . . .
H33A H 0.4168 0.4812 0.5680 0.056 Uiso 1 1 calc R U . . .
H33B H 0.5115 0.4082 0.5875 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3151(6) 0.1888(4) 0.5786(2) 0.0788(15) Uani 1 1 d . . . . .
H34A H 0.3786 0.1740 0.5525 0.118 Uiso 1 1 calc R U . . .
H34B H 0.2268 0.1286 0.5684 0.118 Uiso 1 1 calc R U . . .
H34C H 0.3651 0.2011 0.6238 0.118 Uiso 1 1 calc R U . . .
C35 C 0.1059(5) 0.3193(4) 0.5943(2) 0.0658(13) Uani 1 1 d . . . . .
H35A H 0.1405 0.3476 0.6403 0.099 Uiso 1 1 calc R U . . .
H35B H 0.0359 0.2489 0.5862 0.099 Uiso 1 1 calc R U . . .
H35C H 0.0594 0.3656 0.5735 0.099 Uiso 1 1 calc R U . . .
C36 C 0.1938(5) 0.2928(4) 0.47056(18) 0.0711(14) Uani 1 1 d . . . . .
H36A H 0.1690 0.3552 0.4608 0.107 Uiso 1 1 calc R U . . .
H36B H 0.1075 0.2308 0.4550 0.107 Uiso 1 1 calc R U . . .
H36C H 0.2682 0.2829 0.4497 0.107 Uiso 1 1 calc R U . . .
C37 C 0.3345(4) 0.7003(3) 0.71795(17) 0.0342(8) Uani 1 1 d . . . . .
C38 C 0.3068(4) 0.7316(3) 0.77954(17) 0.0378(9) Uani 1 1 d . . . . .
C39 C 0.2531(4) 0.8173(3) 0.78733(19) 0.0443(10) Uani 1 1 d . . . . .
H39 H 0.2345 0.8382 0.8269 0.053 Uiso 1 1 calc R U . . .
C40 C 0.2260(4) 0.8731(3) 0.7389(2) 0.0520(11) Uani 1 1 d . . . . .
H40 H 0.1911 0.9311 0.7462 0.062 Uiso 1 1 calc R U . . .
C41 C 0.2508(4) 0.8423(3) 0.6800(2) 0.0485(10) Uani 1 1 d . . . . .
H41 H 0.2313 0.8798 0.6473 0.058 Uiso 1 1 calc R U . . .
C42 C 0.3044(4) 0.7563(3) 0.66778(18) 0.0390(9) Uani 1 1 d . . . . .
C43 C 0.3161(4) 0.7187(3) 0.59788(18) 0.0447(10) Uani 1 1 d . . . . .
C44 C 0.4748(4) 0.7236(3) 0.59734(18) 0.0490(11) Uani 1 1 d . . . . .
H44A H 0.4773 0.6971 0.5539 0.073 Uiso 1 1 calc R U . . .
H44B H 0.5082 0.6803 0.6258 0.073 Uiso 1 1 calc R U . . .
H44C H 0.5381 0.7966 0.6120 0.073 Uiso 1 1 calc R U . . .
C45 C 0.2070(5) 0.6052(3) 0.56937(19) 0.0556(11) Uani 1 1 d . . . . .
H45A H 0.1079 0.6077 0.5636 0.083 Uiso 1 1 calc R U . . .
H45B H 0.2244 0.5585 0.5986 0.083 Uiso 1 1 calc R U . . .
H45C H 0.2206 0.5785 0.5281 0.083 Uiso 1 1 calc R U . . .
C46 C 0.2740(5) 0.7915(4) 0.5517(2) 0.0673(13) Uani 1 1 d . . . . .
H46A H 0.2829 0.7659 0.5093 0.101 Uiso 1 1 calc R U . . .
H46B H 0.3388 0.8638 0.5682 0.101 Uiso 1 1 calc R U . . .
H46C H 0.1740 0.7901 0.5488 0.101 Uiso 1 1 calc R U . . .
C47 C 0.3320(4) 0.6718(3) 0.83537(18) 0.0432(10) Uani 1 1 d . . . . .
C48 C 0.4946(4) 0.6803(3) 0.85889(18) 0.0515(11) Uani 1 1 d . . . . .
H48A H 0.5070 0.6412 0.8931 0.077 Uiso 1 1 calc R U . . .
H48B H 0.5526 0.7544 0.8749 0.077 Uiso 1 1 calc R U . . .
H48C H 0.5265 0.6506 0.8234 0.077 Uiso 1 1 calc R U . . .
C49 C 0.2363(5) 0.5534(3) 0.8131(2) 0.0538(11) Uani 1 1 d . . . . .
H49A H 0.2588 0.5216 0.7753 0.081 Uiso 1 1 calc R U . . .
H49B H 0.1339 0.5489 0.8027 0.081 Uiso 1 1 calc R U . . .
H49C H 0.2564 0.5157 0.8474 0.081 Uiso 1 1 calc R U . . .
C50 C 0.2879(5) 0.7184(4) 0.89510(19) 0.0609(12) Uani 1 1 d . . . . .
H50A H 0.1871 0.7174 0.8822 0.091 Uiso 1 1 calc R U . . .
H50B H 0.3506 0.7909 0.9128 0.091 Uiso 1 1 calc R U . . .
H50C H 0.2984 0.6757 0.9275 0.091 Uiso 1 1 calc R U . . .
C51 C 0.0534(6) -0.0094(5) 0.9833(3) 0.0973(18) Uiso 1 1 d . . . . .
H51A H 0.0764 -0.0723 0.9949 0.117 Uiso 1 1 calc R U . . .
H51B H 0.0058 -0.0276 0.9370 0.117 Uiso 1 1 calc R U . . .
C52 C 0.1897(8) 0.0734(6) 0.9934(4) 0.136(3) Uiso 1 1 d . . . . .
H52A H 0.2367 0.0931 1.0398 0.164 Uiso 1 1 calc R U . . .
H52B H 0.1673 0.1358 0.9805 0.164 Uiso 1 1 calc R U . . .
C53 C 0.2990(8) 0.0509(5) 0.9597(3) 0.122(2) Uiso 1 1 d . . . . .
H53A H 0.3288 -0.0071 0.9743 0.183 Uiso 1 1 calc R U . . .
H53B H 0.3835 0.1139 0.9695 0.183 Uiso 1 1 calc R U . . .
H53C H 0.2552 0.0315 0.9136 0.183 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 O1 1.925(3) . ?
Sc1 N1 2.104(3) . ?
Sc1 N2 2.118(3) . ?
Sc1 C33 2.228(4) . ?
N1 C2 1.328(4) . ?
N1 C19 1.479(4) . ?
N2 C4 1.344(4) . ?
N2 C7 1.441(4) . ?
O1 C37 1.350(4) . ?
P1 C27 1.829(4) . ?
P1 C21 1.838(4) . ?
P1 C20 1.857(3) . ?
Si1 C33 1.838(4) . ?
Si1 C34 1.872(5) . ?
Si1 C35 1.877(4) . ?
Si1 C36 1.878(4) . ?
C1 C2 1.508(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.439(5) . ?
C3 C4 1.410(4) . ?
C3 C6 1.522(5) . ?
C4 C5 1.516(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.408(5) . ?
C7 C12 1.411(5) . ?
C8 C9 1.391(5) . ?
C8 C13 1.517(5) . ?
C9 C10 1.382(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9300 . ?
C12 C16 1.513(5) . ?
C13 C14 1.516(5) . ?
C13 C15 1.529(6) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.527(6) . ?
C16 C17 1.532(6) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.520(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.377(6) . ?
C21 C22 1.391(5) . ?
C22 C23 1.382(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.381(5) . ?
C27 C32 1.386(5) . ?
C28 C29 1.387(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.366(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C42 1.414(5) . ?
C37 C38 1.437(5) . ?
C38 C39 1.379(5) . ?
C38 C47 1.537(5) . ?
C39 C40 1.376(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.369(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.395(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.556(5) . ?
C43 C44 1.537(5) . ?
C43 C45 1.537(5) . ?
C43 C46 1.544(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.529(5) . ?
C47 C49 1.537(5) . ?
C47 C50 1.544(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.425(8) . ?
C51 C51 1.443(10) 2_557 ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.483(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 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 N1 109.50(11) . . ?
O1 Sc1 N2 122.67(10) . . ?
N1 Sc1 N2 87.42(11) . . ?
O1 Sc1 C33 109.82(13) . . ?
N1 Sc1 C33 111.29(12) . . ?
N2 Sc1 C33 113.75(13) . . ?
C2 N1 C19 117.9(3) . . ?
C2 N1 Sc1 102.8(2) . . ?
C19 N1 Sc1 135.2(2) . . ?
C4 N2 C7 119.4(3) . . ?
C4 N2 Sc1 102.2(2) . . ?
C7 N2 Sc1 138.1(2) . . ?
C37 O1 Sc1 167.8(2) . . ?
C27 P1 C21 101.36(19) . . ?
C27 P1 C20 102.65(16) . . ?
C21 P1 C20 102.01(17) . . ?
C33 Si1 C34 109.2(2) . . ?
C33 Si1 C35 112.37(19) . . ?
C34 Si1 C35 109.3(2) . . ?
C33 Si1 C36 112.6(2) . . ?
C34 Si1 C36 108.6(2) . . ?
C35 Si1 C36 104.7(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.6(3) . . ?
N1 C2 C1 120.5(3) . . ?
C3 C2 C1 116.9(3) . . ?
C4 C3 C2 125.4(3) . . ?
C4 C3 C6 116.9(3) . . ?
C2 C3 C6 117.3(3) . . ?
N2 C4 C3 123.4(3) . . ?
N2 C4 C5 119.3(3) . . ?
C3 C4 C5 117.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 120.9(3) . . ?
C8 C7 N2 117.7(3) . . ?
C12 C7 N2 121.3(3) . . ?
C9 C8 C7 118.2(3) . . ?
C9 C8 C13 119.4(3) . . ?
C7 C8 C13 122.3(3) . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 122.0(4) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 117.8(3) . . ?
C11 C12 C16 118.6(3) . . ?
C7 C12 C16 123.4(3) . . ?
C14 C13 C8 114.2(3) . . ?
C14 C13 C15 109.2(4) . . ?
C8 C13 C15 110.3(3) . . ?
C14 C13 H13 107.6 . . ?
C8 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 114.1(3) . . ?
C12 C16 C17 110.7(4) . . ?
C18 C16 C17 107.5(3) . . ?
C12 C16 H16 108.1 . . ?
C18 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 113.1(3) . . ?
N1 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N1 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 P1 109.4(2) . . ?
C19 C20 H20A 109.8 . . ?
P1 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
P1 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C26 C21 C22 117.9(4) . . ?
C26 C21 P1 125.0(3) . . ?
C22 C21 P1 117.1(4) . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.1(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 119.6(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 121.4(5) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C32 117.8(4) . . ?
C28 C27 P1 125.3(3) . . ?
C32 C27 P1 116.9(3) . . ?
C27 C28 C29 120.9(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 121.1(4) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
Si1 C33 Sc1 127.88(18) . . ?
Si1 C33 H33A 105.3 . . ?
Sc1 C33 H33A 105.3 . . ?
Si1 C33 H33B 105.3 . . ?
Sc1 C33 H33B 105.3 . . ?
H33A C33 H33B 106.0 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C42 120.8(3) . . ?
O1 C37 C38 119.5(3) . . ?
C42 C37 C38 119.7(3) . . ?
C39 C38 C37 117.8(3) . . ?
C39 C38 C47 119.8(3) . . ?
C37 C38 C47 122.4(3) . . ?
C40 C39 C38 122.7(4) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C41 C40 C39 119.4(4) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 121.7(4) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C37 118.7(3) . . ?
C41 C42 C43 119.1(3) . . ?
C37 C42 C43 122.0(3) . . ?
C44 C43 C45 111.9(3) . . ?
C44 C43 C46 105.4(3) . . ?
C45 C43 C46 106.9(3) . . ?
C44 C43 C42 111.6(3) . . ?
C45 C43 C42 109.0(3) . . ?
C46 C43 C42 112.0(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C38 111.2(3) . . ?
C48 C47 C49 110.2(3) . . ?
C38 C47 C49 109.9(3) . . ?
C48 C47 C50 106.5(3) . . ?
C38 C47 C50 112.2(3) . . ?
C49 C47 C50 106.7(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C51 119.3(7) . 2_557 ?
C52 C51 H51A 107.5 . . ?
C51 C51 H51A 107.5 2_557 . ?
C52 C51 H51B 107.5 . . ?
C51 C51 H51B 107.5 2_557 . ?
H51A C51 H51B 107.0 . . ?
C51 C52 C53 118.1(6) . . ?
C51 C52 H52A 107.8 . . ?
C53 C52 H52A 107.8 . . ?
C51 C52 H52B 107.8 . . ?
C53 C52 H52B 107.8 . . ?
H52A C52 H52B 107.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

_refine_diff_density_max         0.792
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_g181121f
_database_code_depnum_ccdc_archive 'CCDC 1901723'
loop_
_audit_author_name
_audit_author_address
'Pengfei Xu'
;Soochow university
China
;
_audit_update_record             
;
2019-03-07 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H78 N2 O P Sc Si'
_chemical_formula_sum            'C57 H78 N2 O P Sc Si'
_chemical_formula_weight         911.23
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'
Si Si 0.0817 0.0704 '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'

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

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

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

_cell_length_a                   11.2604(8)
_cell_length_b                   13.4439(9)
_cell_length_c                   19.4751(8)
_cell_angle_alpha                97.121(4)
_cell_angle_beta                 104.788(5)
_cell_angle_gamma                102.167(6)
_cell_volume                     2736.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    223.00(10)
_cell_measurement_reflns_used    4425
_cell_measurement_theta_min      3.3210
_cell_measurement_theta_max      22.3820
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_density_meas      1.106
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_min  0.81247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4471
_diffrn_reflns_number            30894
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.894
_diffrn_reflns_theta_max         30.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16647
_reflns_number_gt                6620
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0540P)²+0.7652P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16647
_refine_ls_number_parameters     583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.1873
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.69453(5) 0.13367(4) 0.29707(3) 0.03933(16) Uani 1 1 d . . . . .
N1 N 0.7581(2) 0.27966(17) 0.36765(11) 0.0421(6) Uani 1 1 d . . . . .
N2 N 0.5881(2) 0.21023(17) 0.22733(12) 0.0424(6) Uani 1 1 d . . . . .
O1 O 0.79443(18) 0.06447(14) 0.24864(9) 0.0416(5) Uani 1 1 d . . . . .
P1 P 0.16600(9) 0.33107(8) 0.14871(5) 0.0624(3) Uani 1 1 d . . . . .
Si1 Si 0.53196(12) -0.09929(8) 0.35669(6) 0.0746(3) Uani 1 1 d . . . . .
C1 C 0.9279(3) 0.4360(2) 0.38149(17) 0.0582(9) Uani 1 1 d . . . . .
H1A H 0.9152 0.4520 0.4281 0.087 Uiso 1 1 calc R U . . .
H1B H 0.9287 0.4953 0.3586 0.087 Uiso 1 1 calc R U . . .
H1C H 1.0074 0.4179 0.3871 0.087 Uiso 1 1 calc R U . . .
C2 C 0.8212(3) 0.3459(2) 0.33521(15) 0.0431(7) Uani 1 1 d . . . . .
C3 C 0.7924(3) 0.3337(2) 0.25870(15) 0.0418(7) Uani 1 1 d . . . . .
C4 C 0.6711(3) 0.2818(2) 0.20966(14) 0.0423(7) Uani 1 1 d . . . . .
C5 C 0.6390(3) 0.3087(3) 0.13459(16) 0.0627(9) Uani 1 1 d . . . . .
H5A H 0.6682 0.2653 0.1030 0.094 Uiso 1 1 calc R U . . .
H5B H 0.6798 0.3800 0.1374 0.094 Uiso 1 1 calc R U . . .
H5C H 0.5487 0.2978 0.1160 0.094 Uiso 1 1 calc R U . . .
C6 C 0.7563(3) 0.3164(2) 0.44078(16) 0.0520(8) Uani 1 1 d . . . . .
C7 C 0.6726(4) 0.3774(3) 0.44910(18) 0.0629(9) Uani 1 1 d . . . . .
C8 C 0.6733(4) 0.4141(3) 0.5194(2) 0.0827(12) Uani 1 1 d . . . . .
H8 H 0.6195 0.4556 0.5266 0.099 Uiso 1 1 calc R U . . .
C9 C 0.7516(5) 0.3906(3) 0.5786(2) 0.0879(14) Uani 1 1 d . . . . .
H9 H 0.7516 0.4172 0.6250 0.106 Uiso 1 1 calc R U . . .
C10 C 0.8288(4) 0.3286(3) 0.56881(18) 0.0790(12) Uani 1 1 d . . . . .
H10 H 0.8792 0.3111 0.6090 0.095 Uiso 1 1 calc R U . . .
C11 C 0.8346(4) 0.2902(2) 0.50017(16) 0.0615(9) Uani 1 1 d . . . . .
C12 C 0.5804(4) 0.4027(3) 0.3859(2) 0.0723(11) Uani 1 1 d . . . . .
H12 H 0.5903 0.3676 0.3413 0.087 Uiso 1 1 calc R U . . .
C13 C 0.6071(4) 0.5177(3) 0.3847(2) 0.0937(13) Uani 1 1 d . . . . .
H13A H 0.5999 0.5543 0.4284 0.141 Uiso 1 1 calc R U . . .
H13B H 0.5470 0.5297 0.3438 0.141 Uiso 1 1 calc R U . . .
H13C H 0.6915 0.5418 0.3812 0.141 Uiso 1 1 calc R U . . .
C14 C 0.4432(4) 0.3600(4) 0.3865(2) 0.1019(15) Uani 1 1 d . . . . .
H14A H 0.4320 0.3904 0.4309 0.153 Uiso 1 1 calc R U . . .
H14B H 0.4259 0.2861 0.3826 0.153 Uiso 1 1 calc R U . . .
H14C H 0.3860 0.3766 0.3465 0.153 Uiso 1 1 calc R U . . .
C15 C 0.9230(4) 0.2231(3) 0.49277(18) 0.0777(12) Uani 1 1 d . . . . .
H15 H 0.9156 0.2061 0.4412 0.093 Uiso 1 1 calc R U . . .
C16 C 0.8820(7) 0.1213(4) 0.5175(3) 0.143(2) Uani 1 1 d . . . . .
H16A H 0.8756 0.1356 0.5657 0.214 Uiso 1 1 calc R U . . .
H16B H 0.9437 0.0819 0.5167 0.214 Uiso 1 1 calc R U . . .
H16C H 0.8010 0.0824 0.4855 0.214 Uiso 1 1 calc R U . . .
C17 C 1.0624(5) 0.2796(4) 0.5320(2) 0.128(2) Uani 1 1 d . . . . .
H17A H 1.0848 0.3420 0.5138 0.192 Uiso 1 1 calc R U . . .
H17B H 1.1161 0.2355 0.5237 0.192 Uiso 1 1 calc R U . . .
H17C H 1.0733 0.2967 0.5829 0.192 Uiso 1 1 calc R U . . .
C18 C 0.8915(3) 0.3937(2) 0.22877(17) 0.0529(8) Uani 1 1 d . . . . .
H18A H 0.8799 0.3572 0.1804 0.064 Uiso 1 1 calc R U . . .
H18B H 0.9744 0.3920 0.2582 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8929(3) 0.5066(2) 0.22469(16) 0.0526(8) Uani 1 1 d . . . . .
C20 C 0.8003(3) 0.5510(3) 0.23893(18) 0.0621(9) Uani 1 1 d . . . . .
H20 H 0.7328 0.5109 0.2506 0.075 Uiso 1 1 calc R U . . .
C21 C 0.8052(4) 0.6544(3) 0.2363(2) 0.0783(11) Uani 1 1 d . . . . .
H21 H 0.7415 0.6827 0.2463 0.094 Uiso 1 1 calc R U . . .
C22 C 0.9029(5) 0.7145(3) 0.2191(2) 0.0919(14) Uani 1 1 d . . . . .
H22 H 0.9068 0.7840 0.2179 0.110 Uiso 1 1 calc R U . . .
C23 C 0.9954(5) 0.6715(3) 0.2037(3) 0.0991(15) Uani 1 1 d . . . . .
H23 H 1.0615 0.7116 0.1909 0.119 Uiso 1 1 calc R U . . .
C24 C 0.9909(4) 0.5684(3) 0.2072(2) 0.0768(11) Uani 1 1 d . . . . .
H24 H 1.0551 0.5405 0.1976 0.092 Uiso 1 1 calc R U . . .
C25 C 0.4545(3) 0.1756(2) 0.18286(16) 0.0503(8) Uani 1 1 d . . . . .
H25A H 0.4145 0.1120 0.1955 0.060 Uiso 1 1 calc R U . . .
H25B H 0.4516 0.1605 0.1324 0.060 Uiso 1 1 calc R U . . .
C26 C 0.3796(3) 0.2555(3) 0.19255(17) 0.0578(9) Uani 1 1 d . . . . .
H26A H 0.4245 0.3212 0.1849 0.069 Uiso 1 1 calc R U . . .
H26B H 0.3749 0.2652 0.2419 0.069 Uiso 1 1 calc R U . . .
C27 C 0.2455(3) 0.2246(3) 0.14097(17) 0.0545(8) Uani 1 1 d . . . . .
H27A H 0.1969 0.1633 0.1521 0.065 Uiso 1 1 calc R U . . .
H27B H 0.2490 0.2079 0.0917 0.065 Uiso 1 1 calc R U . . .
C28 C 0.2595(4) 0.4226(3) 0.1082(3) 0.0728(11) Uani 1 1 d . . . . .
C29 C 0.2551(4) 0.4050(3) 0.0354(3) 0.0929(14) Uani 1 1 d . . . . .
H29 H 0.2010 0.3452 0.0047 0.111 Uiso 1 1 calc R U . . .
C30 C 0.3310(7) 0.4760(5) 0.0085(4) 0.142(3) Uani 1 1 d . . . . .
H30 H 0.3265 0.4643 -0.0403 0.171 Uiso 1 1 calc R U . . .
C31 C 0.4122(9) 0.5631(7) 0.0538(7) 0.189(5) Uani 1 1 d . . . . .
H31 H 0.4640 0.6102 0.0359 0.227 Uiso 1 1 calc R U . . .
C32 C 0.4178(7) 0.5813(5) 0.1253(6) 0.162(4) Uani 1 1 d . . . . .
H32 H 0.4737 0.6405 0.1558 0.194 Uiso 1 1 calc R U . . .
C33 C 0.3403(5) 0.5117(4) 0.1526(3) 0.1128(17) Uani 1 1 d . . . . .
H33 H 0.3431 0.5255 0.2010 0.135 Uiso 1 1 calc R U . . .
C34 C 0.0198(3) 0.2828(3) 0.07547(18) 0.0624(9) Uani 1 1 d . . . . .
C35 C -0.0455(4) 0.1796(4) 0.0581(2) 0.0770(11) Uani 1 1 d . . . . .
H35 H -0.0118 0.1327 0.0833 0.092 Uiso 1 1 calc R U . . .
C36 C -0.1588(4) 0.1442(4) 0.0044(3) 0.1009(15) Uani 1 1 d . . . . .
H36 H -0.2015 0.0744 -0.0063 0.121 Uiso 1 1 calc R U . . .
C37 C -0.2085(4) 0.2135(6) -0.0333(3) 0.1092(19) Uani 1 1 d . . . . .
H37 H -0.2835 0.1901 -0.0710 0.131 Uiso 1 1 calc R U . . .
C38 C -0.1477(5) 0.3161(6) -0.0155(3) 0.1146(19) Uani 1 1 d . . . . .
H38 H -0.1828 0.3629 -0.0401 0.138 Uiso 1 1 calc R U . . .
C39 C -0.0358(4) 0.3508(4) 0.0382(2) 0.0866(13) Uani 1 1 d . . . . .
H39 H 0.0041 0.4212 0.0501 0.104 Uiso 1 1 calc R U . . .
C40 C 0.8618(3) 0.0190(2) 0.21102(15) 0.0422(7) Uani 1 1 d . . . . .
C41 C 0.9942(3) 0.0345(2) 0.24077(17) 0.0484(7) Uani 1 1 d . . . . .
C42 C 1.0595(4) -0.0106(3) 0.1982(2) 0.0676(10) Uani 1 1 d . . . . .
H42 H 1.1468 -0.0006 0.2167 0.081 Uiso 1 1 calc R U . . .
C43 C 0.9999(4) -0.0683(3) 0.1308(2) 0.0779(11) Uani 1 1 d . . . . .
H43 H 1.0462 -0.0954 0.1033 0.093 Uiso 1 1 calc R U . . .
C44 C 0.8720(4) -0.0858(3) 0.10419(19) 0.0671(10) Uani 1 1 d . . . . .
H44 H 0.8321 -0.1264 0.0585 0.080 Uiso 1 1 calc R U . . .
C45 C 0.7979(3) -0.0458(2) 0.14209(15) 0.0488(8) Uani 1 1 d . . . . .
C46 C 1.0648(3) 0.0949(3) 0.31706(18) 0.0595(9) Uani 1 1 d . . . . .
C47 C 1.0637(3) 0.2092(2) 0.32318(19) 0.0674(10) Uani 1 1 d . . . . .
H47A H 1.1106 0.2406 0.2932 0.101 Uiso 1 1 calc R U . . .
H47B H 1.1021 0.2440 0.3726 0.101 Uiso 1 1 calc R U . . .
H47C H 0.9777 0.2147 0.3076 0.101 Uiso 1 1 calc R U . . .
C48 C 1.0048(4) 0.0441(3) 0.37116(17) 0.0689(10) Uani 1 1 d . . . . .
H48A H 0.9185 0.0490 0.3617 0.103 Uiso 1 1 calc R U . . .
H48B H 1.0520 0.0793 0.4195 0.103 Uiso 1 1 calc R U . . .
H48C H 1.0066 -0.0274 0.3659 0.103 Uiso 1 1 calc R U . . .
C49 C 1.2057(4) 0.0926(3) 0.3405(2) 0.0921(13) Uani 1 1 d . . . . .
H49A H 1.2117 0.0221 0.3355 0.138 Uiso 1 1 calc R U . . .
H49B H 1.2438 0.1267 0.3900 0.138 Uiso 1 1 calc R U . . .
H49C H 1.2493 0.1277 0.3105 0.138 Uiso 1 1 calc R U . . .
C50 C 0.6541(3) -0.0747(2) 0.11065(15) 0.0537(8) Uani 1 1 d . . . . .
C51 C 0.6076(4) -0.1522(3) 0.03828(17) 0.0812(12) Uani 1 1 d . . . . .
H51A H 0.5168 -0.1671 0.0204 0.122 Uiso 1 1 calc R U . . .
H51B H 0.6324 -0.2151 0.0456 0.122 Uiso 1 1 calc R U . . .
H51C H 0.6447 -0.1228 0.0038 0.122 Uiso 1 1 calc R U . . .
C52 C 0.5918(4) -0.1283(3) 0.16279(18) 0.0767(11) Uani 1 1 d . . . . .
H52A H 0.6132 -0.0812 0.2080 0.115 Uiso 1 1 calc R U . . .
H52B H 0.6222 -0.1887 0.1709 0.115 Uiso 1 1 calc R U . . .
H52C H 0.5013 -0.1483 0.1420 0.115 Uiso 1 1 calc R U . . .
C53 C 0.6053(4) 0.0202(3) 0.09568(17) 0.0678(10) Uani 1 1 d . . . . .
H53A H 0.6347 0.0720 0.1390 0.102 Uiso 1 1 calc R U . . .
H53B H 0.5141 0.0009 0.0802 0.102 Uiso 1 1 calc R U . . .
H53C H 0.6361 0.0474 0.0584 0.102 Uiso 1 1 calc R U . . .
C54 C 0.5681(4) 0.0369(3) 0.34610(19) 0.0681(10) Uani 1 1 d . . . . .
H54A H 0.5913 0.0747 0.3953 0.082 Uiso 1 1 calc R U . . .
H54B H 0.4853 0.0466 0.3229 0.082 Uiso 1 1 calc R U . . .
C55 C 0.6699(5) -0.1552(3) 0.3574(2) 0.1026(15) Uani 1 1 d . . . . .
H55A H 0.6950 -0.1464 0.3145 0.154 Uiso 1 1 calc R U . . .
H55B H 0.6465 -0.2277 0.3587 0.154 Uiso 1 1 calc R U . . .
H55C H 0.7395 -0.1204 0.3992 0.154 Uiso 1 1 calc R U . . .
C56 C 0.3916(5) -0.1774(4) 0.2834(3) 0.135(2) Uani 1 1 d . . . . .
H56A H 0.3160 -0.1649 0.2929 0.202 Uiso 1 1 calc R U . . .
H56B H 0.3892 -0.2495 0.2811 0.202 Uiso 1 1 calc R U . . .
H56C H 0.3968 -0.1583 0.2382 0.202 Uiso 1 1 calc R U . . .
C57 C 0.4935(7) -0.1183(4) 0.4430(3) 0.149(3) Uani 1 1 d . . . . .
H57A H 0.5612 -0.0758 0.4833 0.223 Uiso 1 1 calc R U . . .
H57B H 0.4835 -0.1897 0.4473 0.223 Uiso 1 1 calc R U . . .
H57C H 0.4160 -0.0990 0.4428 0.223 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 O1 1.9456(19) . ?
Sc1 N2 2.092(2) . ?
Sc1 N1 2.119(2) . ?
Sc1 C54 2.203(3) . ?
N1 C2 1.341(3) . ?
N1 C6 1.455(3) . ?
N2 C4 1.336(4) . ?
N2 C25 1.473(4) . ?
O1 C40 1.362(3) . ?
P1 C34 1.813(4) . ?
P1 C28 1.834(4) . ?
P1 C27 1.852(3) . ?
Si1 C54 1.839(3) . ?
Si1 C56 1.847(5) . ?
Si1 C55 1.861(5) . ?
Si1 C57 1.874(4) . ?
C1 C2 1.512(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.422(4) . ?
C3 C4 1.425(4) . ?
C3 C18 1.518(4) . ?
C4 C5 1.522(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.397(5) . ?
C6 C7 1.400(5) . ?
C7 C8 1.395(5) . ?
C7 C12 1.519(5) . ?
C8 C9 1.375(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(5) . ?
C10 H10 0.9300 . ?
C11 C15 1.498(5) . ?
C12 C13 1.515(5) . ?
C12 C14 1.534(5) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.525(6) . ?
C15 C17 1.539(6) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.526(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.376(4) . ?
C19 C24 1.378(5) . ?
C20 C21 1.386(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.362(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.521(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.523(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C33 1.375(6) . ?
C28 C29 1.395(6) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.366(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.366(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.381(5) . ?
C34 C39 1.389(5) . ?
C35 C36 1.373(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.362(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.363(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.415(4) . ?
C40 C45 1.426(4) . ?
C41 C42 1.404(4) . ?
C41 C46 1.524(4) . ?
C42 C43 1.362(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.358(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(4) . ?
C44 H44 0.9300 . ?
C45 C50 1.522(4) . ?
C46 C47 1.530(4) . ?
C46 C49 1.543(5) . ?
C46 C48 1.542(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C53 1.523(4) . ?
C50 C52 1.540(5) . ?
C50 C51 1.541(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 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 N2 110.69(8) . . ?
O1 Sc1 N1 126.90(9) . . ?
N2 Sc1 N1 84.05(9) . . ?
O1 Sc1 C54 116.62(11) . . ?
N2 Sc1 C54 108.91(12) . . ?
N1 Sc1 C54 104.41(11) . . ?
C2 N1 C6 118.3(2) . . ?
C2 N1 Sc1 106.94(17) . . ?
C6 N1 Sc1 134.51(18) . . ?
C4 N2 C25 120.6(2) . . ?
C4 N2 Sc1 106.72(19) . . ?
C25 N2 Sc1 129.37(18) . . ?
C40 O1 Sc1 176.27(17) . . ?
C34 P1 C28 100.94(18) . . ?
C34 P1 C27 102.14(16) . . ?
C28 P1 C27 98.66(15) . . ?
C54 Si1 C56 110.8(2) . . ?
C54 Si1 C55 110.94(19) . . ?
C56 Si1 C55 109.6(2) . . ?
C54 Si1 C57 113.74(19) . . ?
C56 Si1 C57 105.7(3) . . ?
C55 Si1 C57 105.9(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.3(3) . . ?
N1 C2 C1 118.9(2) . . ?
C3 C2 C1 118.8(3) . . ?
C2 C3 C4 124.2(2) . . ?
C2 C3 C18 117.0(3) . . ?
C4 C3 C18 118.1(2) . . ?
N2 C4 C3 122.1(2) . . ?
N2 C4 C5 120.2(3) . . ?
C3 C4 C5 117.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.6(3) . . ?
C11 C6 N1 120.8(3) . . ?
C7 C6 N1 117.6(3) . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 C12 119.3(4) . . ?
C6 C7 C12 123.4(3) . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 121.8(4) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C6 117.8(4) . . ?
C10 C11 C15 119.5(3) . . ?
C6 C11 C15 122.7(3) . . ?
C13 C12 C7 112.6(3) . . ?
C13 C12 C14 110.9(3) . . ?
C7 C12 C14 110.3(3) . . ?
C13 C12 H12 107.6 . . ?
C7 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 110.4(4) . . ?
C11 C15 C17 112.1(3) . . ?
C16 C15 C17 112.2(4) . . ?
C11 C15 H15 107.3 . . ?
C16 C15 H15 107.3 . . ?
C17 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 C19 117.6(3) . . ?
C3 C18 H18A 107.9 . . ?
C19 C18 H18A 107.9 . . ?
C3 C18 H18B 107.9 . . ?
C19 C18 H18B 107.9 . . ?
H18A C18 H18B 107.2 . . ?
C20 C19 C24 117.6(3) . . ?
C20 C19 C18 122.6(3) . . ?
C24 C19 C18 119.9(3) . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 121.2(4) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N2 C25 C26 113.0(2) . . ?
N2 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N2 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 113.0(3) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 P1 110.7(2) . . ?
C26 C27 H27A 109.5 . . ?
P1 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C33 C28 C29 118.6(4) . . ?
C33 C28 P1 118.0(4) . . ?
C29 C28 P1 123.3(3) . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.3(8) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.4(8) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.3(6) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C39 117.3(4) . . ?
C35 C34 P1 122.1(3) . . ?
C39 C34 P1 120.4(3) . . ?
C36 C35 C34 121.8(4) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 119.2(5) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C34 121.1(5) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
O1 C40 C41 120.2(3) . . ?
O1 C40 C45 119.7(3) . . ?
C41 C40 C45 120.2(3) . . ?
C42 C41 C40 117.6(3) . . ?
C42 C41 C46 120.3(3) . . ?
C40 C41 C46 122.1(3) . . ?
C43 C42 C41 122.5(4) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C44 C43 C42 119.1(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 123.1(4) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
C44 C45 C40 117.3(3) . . ?
C44 C45 C50 119.9(3) . . ?
C40 C45 C50 122.7(3) . . ?
C41 C46 C47 111.2(3) . . ?
C41 C46 C49 112.9(3) . . ?
C47 C46 C49 106.2(3) . . ?
C41 C46 C48 109.0(3) . . ?
C47 C46 C48 111.5(3) . . ?
C49 C46 C48 105.9(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 C53 111.2(3) . . ?
C45 C50 C52 109.8(3) . . ?
C53 C50 C52 110.5(3) . . ?
C45 C50 C51 112.7(3) . . ?
C53 C50 C51 106.4(3) . . ?
C52 C50 C51 106.1(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si1 C54 Sc1 136.16(19) . . ?
Si1 C54 H54A 103.1 . . ?
Sc1 C54 H54A 103.1 . . ?
Si1 C54 H54B 103.1 . . ?
Sc1 C54 H54B 103.1 . . ?
H54A C54 H54B 105.1 . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_g171227d
_database_code_depnum_ccdc_archive 'CCDC 1901724'
loop_
_audit_author_name
_audit_author_address
'Pengfei Xu'
;Soochow university
China
;
_audit_update_record             
;
2019-03-07 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H70 N3 O2 P Sc, C24 B F20, 2(C6 H6)'
_chemical_formula_sum            'C91 H82 B F20 N3 O2 P Sc'
_chemical_formula_weight         1716.34

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.8116(7)
_cell_length_b                   17.3758(9)
_cell_length_c                   19.3172(8)
_cell_angle_alpha                94.758(4)
_cell_angle_beta                 98.990(4)
_cell_angle_gamma                98.865(4)
_cell_volume                     4171.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.6

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             1772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   0.106
_shelx_estimated_absorpt_T_max   0.159
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40078
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_reflns_number_total             14688
_reflns_number_gt                7776
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.973

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0977P)²+3.7374P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14688
_refine_ls_number_parameters     1050
_refine_ls_number_restraints     1982
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2520
_refine_ls_wR_factor_gt          0.1914
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.41388(7) 0.73915(5) 0.34550(4) 0.0316(3) Uani 1 1 d . . . . .
P1 P 0.28985(10) 0.74474(8) 0.21523(6) 0.0368(3) Uani 1 1 d . . . . .
N1 N 0.5758(3) 0.7851(2) 0.41467(19) 0.0344(9) Uani 1 1 d . . . . .
N2 N 0.4625(3) 0.8610(2) 0.30441(19) 0.0336(9) Uani 1 1 d . . . . .
N3 N 0.3654(3) 0.9094(2) 0.4992(2) 0.0417(10) Uani 1 1 d . . . . .
O1 O 0.3583(3) 0.63536(19) 0.35424(16) 0.0363(8) Uani 1 1 d . . . . .
O2 O 0.3542(2) 0.80047(18) 0.41655(15) 0.0341(7) Uani 1 1 d . U . . .
F1 F 0.4190(3) 0.64325(17) 0.88945(17) 0.0592(9) Uani 1 1 d . . . . .
F2 F 0.4908(3) 0.58635(18) 1.00727(19) 0.0713(10) Uani 1 1 d . . . . .
F3 F 0.5905(3) 0.6838(2) 1.12405(17) 0.0673(10) Uani 1 1 d . . . . .
F4 F 0.6252(3) 0.84058(19) 1.11790(15) 0.0581(9) Uani 1 1 d . . . . .
F5 F 0.5545(2) 0.90034(16) 1.00099(14) 0.0479(7) Uani 1 1 d . . . . .
F6 F 0.3316(2) 0.85565(18) 0.99944(15) 0.0538(8) Uani 1 1 d . . . . .
F7 F 0.2014(3) 0.9577(2) 1.00798(17) 0.0762(11) Uani 1 1 d . . . . .
F8 F 0.1521(3) 1.0444(2) 0.9015(2) 0.0915(13) Uani 1 1 d . . . . .
F9 F 0.2423(3) 1.0278(2) 0.78388(18) 0.0794(11) Uani 1 1 d . . . . .
F10 F 0.3763(3) 0.9273(2) 0.77342(15) 0.0614(9) Uani 1 1 d . . . . .
F11 F 0.5590(2) 0.98913(17) 0.88155(15) 0.0494(8) Uani 1 1 d . . . . .
F12 F 0.7478(3) 1.0314(2) 0.84559(18) 0.0656(9) Uani 1 1 d . . . . .
F13 F 0.8530(3) 0.9228(2) 0.78954(19) 0.0759(11) Uani 1 1 d . . . . .
F14 F 0.7618(3) 0.7691(2) 0.77156(17) 0.0675(10) Uani 1 1 d . . . . .
F15 F 0.5735(2) 0.72390(18) 0.81004(16) 0.0577(8) Uani 1 1 d . . . . .
F16 F 0.4463(3) 0.7928(3) 0.71098(16) 0.0842(13) Uani 1 1 d . . . . .
F17 F 0.3061(4) 0.6982(4) 0.6173(2) 0.157(3) Uani 1 1 d . . . . .
F18 F 0.1257(4) 0.6177(4) 0.6525(3) 0.150(2) Uani 1 1 d . . . . .
F19 F 0.0953(3) 0.6332(2) 0.7891(3) 0.1070(16) Uani 1 1 d . . . . .
F20 F 0.2419(3) 0.72363(19) 0.88717(18) 0.0634(9) Uani 1 1 d . . . . .
B1 B 0.4390(5) 0.8191(4) 0.8692(3) 0.0399(14) Uani 1 1 d . . . . .
C1 C 0.5037(4) 0.9054(3) 0.4292(2) 0.0381(11) Uani 1 1 d . U . . .
H1 H 0.5286 0.9565 0.4571 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5891(4) 0.8549(3) 0.4458(3) 0.0399(10) Uani 1 1 d . U . . .
C3 C 0.4800(4) 0.9192(3) 0.3521(3) 0.0373(11) Uani 1 1 d . U . . .
C4 C 0.6806(4) 0.8921(4) 0.5019(3) 0.0548(14) Uani 1 1 d . U . . .
H4A H 0.7325 0.8577 0.5081 0.082 Uiso 1 1 calc R U . . .
H4B H 0.6549 0.9017 0.5454 0.082 Uiso 1 1 calc R U . . .
H4C H 0.7134 0.9408 0.4885 0.082 Uiso 1 1 calc R U . . .
C5 C 0.4691(6) 1.0014(3) 0.3390(3) 0.0614(16) Uani 1 1 d . U . . .
H5A H 0.5112 1.0177 0.3043 0.092 Uiso 1 1 calc R U . . .
H5B H 0.4938 1.0354 0.3822 0.092 Uiso 1 1 calc R U . . .
H5C H 0.3951 1.0038 0.3223 0.092 Uiso 1 1 calc R U . . .
C6 C 0.6586(4) 0.7372(3) 0.4303(3) 0.0453(11) Uani 1 1 d . U . . .
C7 C 0.6531(4) 0.6895(3) 0.4834(3) 0.0514(12) Uani 1 1 d . U . . .
C8 C 0.7312(5) 0.6425(4) 0.4951(3) 0.0650(14) Uani 1 1 d . U . . .
H8 H 0.7308 0.6108 0.5315 0.078 Uiso 1 1 calc R U . . .
C9 C 0.8091(5) 0.6422(4) 0.4536(3) 0.0678(14) Uani 1 1 d . U . . .
H9 H 0.8596 0.6094 0.4613 0.081 Uiso 1 1 calc R U . . .
C10 C 0.8124(5) 0.6900(4) 0.4010(3) 0.0647(14) Uani 1 1 d . U . . .
H10 H 0.8658 0.6897 0.3734 0.078 Uiso 1 1 calc R U . . .
C11 C 0.7370(4) 0.7393(4) 0.3879(3) 0.0544(12) Uani 1 1 d . U . . .
C12 C 0.5676(5) 0.6868(4) 0.5299(3) 0.0554(13) Uani 1 1 d . U . . .
H12 H 0.5137 0.7170 0.5103 0.067 Uiso 1 1 calc R U . . .
C13 C 0.5119(6) 0.6040(4) 0.5325(4) 0.0777(19) Uani 1 1 d . U . . .
H13A H 0.4877 0.5788 0.4853 0.117 Uiso 1 1 calc R U . . .
H13B H 0.4516 0.6053 0.5561 0.117 Uiso 1 1 calc R U . . .
H13C H 0.5611 0.5754 0.5576 0.117 Uiso 1 1 calc R U . . .
C14 C 0.6158(6) 0.7241(5) 0.6052(4) 0.088(2) Uani 1 1 d . U . . .
H14A H 0.5606 0.7211 0.6338 0.131 Uiso 1 1 calc R U . . .
H14B H 0.6461 0.7780 0.6041 0.131 Uiso 1 1 calc R U . . .
H14C H 0.6709 0.6965 0.6248 0.131 Uiso 1 1 calc R U . . .
C15 C 0.7440(5) 0.7930(4) 0.3299(3) 0.0641(14) Uani 1 1 d . U . . .
H15 H 0.6718 0.8043 0.3147 0.077 Uiso 1 1 calc R U . . .
C16 C 0.8144(7) 0.8682(5) 0.3555(4) 0.092(2) Uani 1 1 d . U . . .
H16A H 0.8856 0.8591 0.3720 0.138 Uiso 1 1 calc R U . . .
H16B H 0.7878 0.8938 0.3934 0.138 Uiso 1 1 calc R U . . .
H16C H 0.8158 0.9007 0.3177 0.138 Uiso 1 1 calc R U . . .
C17 C 0.7803(6) 0.7567(5) 0.2646(3) 0.087(2) Uani 1 1 d . U . . .
H17A H 0.7716 0.7899 0.2275 0.131 Uiso 1 1 calc R U . . .
H17B H 0.7377 0.7060 0.2493 0.131 Uiso 1 1 calc R U . . .
H17C H 0.8544 0.7516 0.2761 0.131 Uiso 1 1 calc R U . . .
C18 C 0.4395(4) 0.8778(3) 0.2301(2) 0.0426(11) Uani 1 1 d . U . . .
H18A H 0.5050 0.9032 0.2166 0.051 Uiso 1 1 calc R U . . .
H18B H 0.3884 0.9136 0.2260 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3949(4) 0.8046(3) 0.1808(2) 0.0421(11) Uani 1 1 d . U . . .
H19A H 0.4519 0.7750 0.1750 0.050 Uiso 1 1 calc R U . . .
H19B H 0.3661 0.8185 0.1349 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1825(4) 0.8020(3) 0.2144(3) 0.0401(10) Uani 1 1 d . U . . .
C21 C 0.1714(4) 0.8436(3) 0.2765(3) 0.0489(12) Uani 1 1 d . U . . .
H21 H 0.2176 0.8408 0.3181 0.059 Uiso 1 1 calc R U . . .
C22 C 0.0924(5) 0.8891(4) 0.2770(3) 0.0556(13) Uani 1 1 d . U . . .
H22 H 0.0865 0.9175 0.3188 0.067 Uiso 1 1 calc R U . . .
C23 C 0.0231(5) 0.8926(4) 0.2172(3) 0.0576(13) Uani 1 1 d . U . . .
H23 H -0.0304 0.9231 0.2182 0.069 Uiso 1 1 calc R U . . .
C24 C 0.0317(5) 0.8519(4) 0.1559(3) 0.0585(14) Uani 1 1 d . U . . .
H24 H -0.0158 0.8549 0.1149 0.070 Uiso 1 1 calc R U . . .
C25 C 0.1107(4) 0.8056(3) 0.1537(3) 0.0521(12) Uani 1 1 d . U . . .
H25 H 0.1154 0.7772 0.1116 0.063 Uiso 1 1 calc R U . . .
C26 C 0.2392(4) 0.6626(3) 0.1490(3) 0.0455(11) Uani 1 1 d . U . . .
C27 C 0.1801(5) 0.5965(3) 0.1684(3) 0.0524(12) Uani 1 1 d . U . . .
H27 H 0.1715 0.5947 0.2152 0.063 Uiso 1 1 calc R U . . .
C28 C 0.1338(5) 0.5331(4) 0.1190(3) 0.0626(14) Uani 1 1 d . U . . .
H28 H 0.0949 0.4888 0.1325 0.075 Uiso 1 1 calc R U . . .
C29 C 0.1460(5) 0.5364(4) 0.0494(3) 0.0671(15) Uani 1 1 d . U . . .
H29 H 0.1135 0.4948 0.0156 0.081 Uiso 1 1 calc R U . . .
C30 C 0.2049(6) 0.5999(4) 0.0302(3) 0.0693(15) Uani 1 1 d . U . . .
H30 H 0.2147 0.6007 -0.0164 0.083 Uiso 1 1 calc R U . . .
C31 C 0.2513(5) 0.6640(4) 0.0789(3) 0.0591(13) Uani 1 1 d . U . . .
H31 H 0.2903 0.7078 0.0647 0.071 Uiso 1 1 calc R U . . .
C32 C 0.3099(4) 0.5599(3) 0.3326(3) 0.0398(10) Uani 1 1 d . U . . .
C33 C 0.3576(4) 0.5127(3) 0.2884(3) 0.0424(11) Uani 1 1 d . U . . .
C34 C 0.3032(5) 0.4363(3) 0.2670(3) 0.0525(12) Uani 1 1 d . U . . .
H34 H 0.3340 0.4026 0.2396 0.063 Uiso 1 1 calc R U . . .
C35 C 0.2060(5) 0.4095(3) 0.2851(3) 0.0571(13) Uani 1 1 d . U . . .
H35 H 0.1701 0.3591 0.2681 0.069 Uiso 1 1 calc R U . . .
C36 C 0.1619(5) 0.4569(3) 0.3280(3) 0.0523(12) Uani 1 1 d . U . . .
H36 H 0.0965 0.4374 0.3406 0.063 Uiso 1 1 calc R U . . .
C37 C 0.2106(4) 0.5326(3) 0.3535(3) 0.0416(11) Uani 1 1 d . U . . .
C38 C 0.4645(4) 0.5356(3) 0.2629(3) 0.0461(12) Uani 1 1 d . U . . .
C39 C 0.5080(5) 0.6232(3) 0.2683(3) 0.0558(14) Uani 1 1 d . U . . .
H39A H 0.5302 0.6435 0.3171 0.084 Uiso 1 1 calc R U . . .
H39B H 0.4529 0.6498 0.2471 0.084 Uiso 1 1 calc R U . . .
H39C H 0.5682 0.6313 0.2442 0.084 Uiso 1 1 calc R U . . .
C40 C 0.5492(5) 0.4973(4) 0.3045(4) 0.0804(19) Uani 1 1 d . U . . .
H40A H 0.5624 0.5191 0.3531 0.121 Uiso 1 1 calc R U . . .
H40B H 0.6144 0.5067 0.2856 0.121 Uiso 1 1 calc R U . . .
H40C H 0.5244 0.4419 0.3014 0.121 Uiso 1 1 calc R U . . .
C41 C 0.4518(6) 0.5083(4) 0.1839(3) 0.0749(18) Uani 1 1 d . U . . .
H41A H 0.5163 0.5278 0.1670 0.112 Uiso 1 1 calc R U . . .
H41B H 0.3926 0.5280 0.1586 0.112 Uiso 1 1 calc R U . . .
H41C H 0.4385 0.4521 0.1768 0.112 Uiso 1 1 calc R U . . .
C42 C 0.1575(4) 0.5844(3) 0.4013(3) 0.0446(12) Uani 1 1 d . U . . .
C43 C 0.2322(5) 0.6148(4) 0.4710(3) 0.0564(14) Uani 1 1 d . U . . .
H43A H 0.1971 0.6467 0.4997 0.085 Uiso 1 1 calc R U . . .
H43B H 0.2966 0.6456 0.4618 0.085 Uiso 1 1 calc R U . . .
H43C H 0.2500 0.5713 0.4952 0.085 Uiso 1 1 calc R U . . .
C44 C 0.1232(5) 0.6521(3) 0.3627(3) 0.0548(14) Uani 1 1 d . U . . .
H44A H 0.0933 0.6855 0.3935 0.082 Uiso 1 1 calc R U . . .
H44B H 0.0703 0.6316 0.3218 0.082 Uiso 1 1 calc R U . . .
H44C H 0.1844 0.6817 0.3484 0.082 Uiso 1 1 calc R U . . .
C45 C 0.0562(5) 0.5378(4) 0.4202(3) 0.0662(17) Uani 1 1 d . U . . .
H45A H 0.0733 0.4916 0.4403 0.099 Uiso 1 1 calc R U . . .
H45B H 0.0031 0.5229 0.3784 0.099 Uiso 1 1 calc R U . . .
H45C H 0.0287 0.5696 0.4537 0.099 Uiso 1 1 calc R U . . .
C46 C 0.3980(4) 0.8687(3) 0.4509(3) 0.0402(11) Uani 1 1 d . U . . .
C47 C 0.2659(3) 0.8827(3) 0.5224(2) 0.0528(12) Uani 1 1 d G U . . .
C48 C 0.1699(3) 0.8557(3) 0.47643(15) 0.0910(17) Uani 1 1 d G U . . .
H48 H 0.1690 0.8497 0.4280 0.109 Uiso 1 1 calc R U . . .
C49 C 0.0752(3) 0.8377(3) 0.5028(2) 0.0957(18) Uani 1 1 d G U . . .
H49 H 0.0110 0.8196 0.4721 0.115 Uiso 1 1 calc R U . . .
C50 C 0.0765(3) 0.8467(3) 0.5751(2) 0.0741(15) Uani 1 1 d G U . . .
C51 C 0.1725(4) 0.8737(4) 0.62107(16) 0.1041(18) Uani 1 1 d G U . . .
H51 H 0.1733 0.8797 0.6695 0.125 Uiso 1 1 calc R U . . .
C52 C 0.2672(3) 0.8916(3) 0.59470(18) 0.0985(18) Uani 1 1 d G U . . .
H52 H 0.3314 0.9097 0.6254 0.118 Uiso 1 1 calc R U . . .
C53 C -0.0324(6) 0.8311(5) 0.6016(4) 0.0836(18) Uani 1 1 d . U . . .
H53 H -0.0877 0.8076 0.5613 0.100 Uiso 1 1 calc R U . . .
C54 C -0.0625(7) 0.9074(6) 0.6303(4) 0.107(2) Uani 1 1 d . U . . .
H54A H -0.1304 0.8965 0.6458 0.160 Uiso 1 1 calc R U . . .
H54B H -0.0676 0.9417 0.5939 0.160 Uiso 1 1 calc R U . . .
H54C H -0.0086 0.9321 0.6693 0.160 Uiso 1 1 calc R U . . .
C55 C -0.0295(8) 0.7758(6) 0.6543(5) 0.128(3) Uani 1 1 d . U . . .
H55A H 0.0223 0.7985 0.6952 0.191 Uiso 1 1 calc R U . . .
H55B H -0.0098 0.7284 0.6351 0.191 Uiso 1 1 calc R U . . .
H55C H -0.0990 0.7641 0.6674 0.191 Uiso 1 1 calc R U . . .
C56 C 0.3550(4) 0.7601(3) 0.8065(3) 0.0501(11) Uani 1 1 d . U . . .
C57 C 0.3642(5) 0.7521(4) 0.7350(3) 0.0623(13) Uani 1 1 d . U . . .
C58 C 0.2891(6) 0.7040(5) 0.6842(4) 0.0806(16) Uani 1 1 d . U . . .
C59 C 0.2011(6) 0.6646(4) 0.7011(4) 0.0807(17) Uani 1 1 d . U . . .
C60 C 0.1848(5) 0.6711(4) 0.7698(4) 0.0718(16) Uani 1 1 d . U . . .
C61 C 0.2619(5) 0.7189(4) 0.8202(3) 0.0554(12) Uani 1 1 d . U . . .
C62 C 0.5536(4) 0.8536(3) 0.8450(2) 0.0417(10) Uani 1 1 d . U . . .
C63 C 0.6130(4) 0.8016(3) 0.8182(3) 0.0474(11) Uani 1 1 d . U . . .
C64 C 0.7107(5) 0.8238(4) 0.7986(3) 0.0515(12) Uani 1 1 d . U . . .
C65 C 0.7568(4) 0.9013(4) 0.8076(3) 0.0506(12) Uani 1 1 d . U . . .
C66 C 0.7039(4) 0.9547(3) 0.8358(3) 0.0470(12) Uani 1 1 d . U . . .
C67 C 0.6045(4) 0.9307(3) 0.8543(3) 0.0423(11) Uani 1 1 d . U . . .
C68 C 0.3647(4) 0.8868(3) 0.8861(3) 0.0417(10) Uani 1 1 d . U . . .
C69 C 0.3352(4) 0.9329(3) 0.8340(3) 0.0451(11) Uani 1 1 d . U . . .
C70 C 0.2660(5) 0.9846(3) 0.8375(3) 0.0512(13) Uani 1 1 d . U . . .
C71 C 0.2208(5) 0.9936(3) 0.8963(3) 0.0537(13) Uani 1 1 d . U . . .
C72 C 0.2452(4) 0.9502(3) 0.9501(3) 0.0491(12) Uani 1 1 d . U . . .
C73 C 0.3147(4) 0.8977(3) 0.9443(3) 0.0432(11) Uani 1 1 d . U . . .
C74 C 0.4785(4) 0.7753(3) 0.9392(3) 0.0407(10) Uani 1 1 d . U . . .
C75 C 0.4674(4) 0.6961(3) 0.9448(3) 0.0460(11) Uani 1 1 d . U . . .
C76 C 0.5050(4) 0.6641(3) 1.0048(3) 0.0464(12) Uani 1 1 d . U . . .
C77 C 0.5574(4) 0.7126(3) 1.0635(3) 0.0450(12) Uani 1 1 d . U . . .
C78 C 0.5739(4) 0.7915(3) 1.0606(3) 0.0413(11) Uani 1 1 d . U . . .
C79 C 0.5347(4) 0.8218(3) 0.9991(3) 0.0401(10) Uani 1 1 d . U . . .
C80 C 0.7259(3) 0.5346(2) 0.1067(2) 0.0719(16) Uani 1 1 d G U . A 1
H80 H 0.6622 0.5035 0.0840 0.086 Uiso 1 1 calc R U . A 1
C81 C 0.7713(3) 0.5982(3) 0.07583(19) 0.0722(16) Uani 1 1 d G U . A 1
H81 H 0.7379 0.6096 0.0325 0.087 Uiso 1 1 calc R U . A 1
C82 C 0.8666(3) 0.6447(2) 0.1098(2) 0.0746(16) Uani 1 1 d G U . A 1
H82 H 0.8970 0.6872 0.0891 0.090 Uiso 1 1 calc R U . A 1
C83 C 0.9166(3) 0.6277(3) 0.1746(2) 0.0855(18) Uani 1 1 d G U . A 1
H83 H 0.9803 0.6588 0.1973 0.103 Uiso 1 1 calc R U . A 1
C84 C 0.8711(4) 0.5641(3) 0.2054(2) 0.0890(18) Uani 1 1 d G U . A 1
H84 H 0.9045 0.5527 0.2487 0.107 Uiso 1 1 calc R U . A 1
C85 C 0.7758(4) 0.5176(2) 0.1715(2) 0.0785(17) Uani 1 1 d G U . A 1
H85 H 0.7455 0.4751 0.1921 0.094 Uiso 1 1 calc R U . A 1
C90 C 0.8474(4) 0.6872(2) 0.9206(3) 0.0942(19) Uani 1 1 d G U . B 2
H90 H 0.8149 0.6353 0.9076 0.113 Uiso 1 1 calc R U . B 2
C91 C 0.9547(4) 0.7104(3) 0.9160(3) 0.103(2) Uani 1 1 d G U . B 2
H91 H 0.9940 0.6739 0.9000 0.124 Uiso 1 1 calc R U . B 2
C92 C 1.0033(3) 0.7880(4) 0.9355(3) 0.112(2) Uani 1 1 d G U . B 2
H92 H 1.0751 0.8035 0.9325 0.134 Uiso 1 1 calc R U . B 2
C93 C 0.9446(4) 0.8425(3) 0.9594(3) 0.108(2) Uani 1 1 d G U . B 2
H93 H 0.9771 0.8944 0.9724 0.130 Uiso 1 1 calc R U . B 2
C94 C 0.8373(4) 0.8194(3) 0.9639(3) 0.0838(16) Uani 1 1 d G U . B 2
H94 H 0.7980 0.8558 0.9800 0.101 Uiso 1 1 calc R U . B 2
C95 C 0.7887(3) 0.7417(3) 0.9445(3) 0.0799(16) Uani 1 1 d G U . B 2
H95 H 0.7169 0.7262 0.9475 0.096 Uiso 1 1 calc R U . B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 1.866(3) . ?
Sc1 O2 1.985(3) . ?
Sc1 N1 2.274(4) . ?
Sc1 N2 2.351(4) . ?
Sc1 P1 2.7759(15) . ?
P1 C26 1.802(5) . ?
P1 C20 1.816(5) . ?
P1 C19 1.817(5) . ?
N1 C2 1.282(6) . ?
N1 C6 1.456(6) . ?
N2 C3 1.278(6) . ?
N2 C18 1.482(6) . ?
N3 C46 1.283(6) . ?
N3 C47 1.440(5) . ?
O1 C32 1.362(6) . ?
O2 C46 1.307(6) . ?
F1 C75 1.351(6) . ?
F2 C76 1.341(6) . ?
F3 C77 1.344(6) . ?
F4 C78 1.352(6) . ?
F5 C79 1.345(6) . ?
F6 C73 1.350(6) . ?
F7 C72 1.333(6) . ?
F8 C71 1.348(6) . ?
F9 C70 1.352(6) . ?
F10 C69 1.358(6) . ?
F11 C67 1.355(6) . ?
F12 C66 1.350(6) . ?
F13 C65 1.339(6) . ?
F14 C64 1.350(6) . ?
F15 C63 1.354(6) . ?
F16 C57 1.341(7) . ?
F17 C58 1.342(8) . ?
F18 C59 1.352(7) . ?
F19 C60 1.352(8) . ?
F20 C61 1.355(6) . ?
B1 C56 1.650(8) . ?
B1 C62 1.651(8) . ?
B1 C74 1.656(8) . ?
B1 C68 1.665(8) . ?
C1 C2 1.519(7) . ?
C1 C3 1.519(7) . ?
C1 C46 1.540(7) . ?
C1 H1 0.9800 . ?
C2 C4 1.490(7) . ?
C3 C5 1.493(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.376(7) . ?
C6 C11 1.390(7) . ?
C7 C8 1.389(8) . ?
C7 C12 1.520(8) . ?
C8 C9 1.374(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(8) . ?
C10 H10 0.9300 . ?
C11 C15 1.522(8) . ?
C12 C13 1.512(9) . ?
C12 C14 1.535(9) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.467(10) . ?
C15 C17 1.531(9) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.502(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.384(7) . ?
C20 C21 1.388(7) . ?
C21 C22 1.378(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.354(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.358(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.387(8) . ?
C26 C31 1.387(7) . ?
C27 C28 1.388(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.350(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.407(7) . ?
C32 C37 1.419(7) . ?
C33 C34 1.397(7) . ?
C33 C38 1.534(7) . ?
C34 C35 1.369(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.364(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(7) . ?
C36 H36 0.9300 . ?
C37 C42 1.541(7) . ?
C38 C40 1.519(8) . ?
C38 C39 1.526(8) . ?
C38 C41 1.536(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.526(8) . ?
C42 C44 1.528(8) . ?
C42 C45 1.533(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C50 C53 1.552(7) . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C55 1.457(11) . ?
C53 C54 1.522(11) . ?
C53 H53 0.9800 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C61 1.369(8) . ?
C56 C57 1.402(8) . ?
C57 C58 1.381(9) . ?
C58 C59 1.326(10) . ?
C59 C60 1.374(10) . ?
C60 C61 1.388(8) . ?
C62 C67 1.381(7) . ?
C62 C63 1.385(7) . ?
C63 C64 1.372(8) . ?
C64 C65 1.370(8) . ?
C65 C66 1.357(8) . ?
C66 C67 1.387(7) . ?
C68 C69 1.381(7) . ?
C68 C73 1.391(7) . ?
C69 C70 1.361(7) . ?
C70 C71 1.361(8) . ?
C71 C72 1.359(8) . ?
C72 C73 1.379(7) . ?
C74 C75 1.376(7) . ?
C74 C79 1.384(7) . ?
C75 C76 1.377(7) . ?
C76 C77 1.370(7) . ?
C77 C78 1.362(7) . ?
C78 C79 1.393(7) . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 H82 0.9300 . ?
C83 C84 1.3900 . ?
C83 H83 0.9300 . ?
C84 C85 1.3900 . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C90 C91 1.3900 . ?
C90 C95 1.3900 . ?
C90 H90 0.9300 . ?
C91 C92 1.3900 . ?
C91 H91 0.9300 . ?
C92 C93 1.3900 . ?
C92 H92 0.9300 . ?
C93 C94 1.3900 . ?
C93 H93 0.9300 . ?
C94 C95 1.3900 . ?
C94 H94 0.9300 . ?
C95 H95 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 O2 103.70(13) . . ?
O1 Sc1 N1 114.28(15) . . ?
O2 Sc1 N1 85.46(13) . . ?
O1 Sc1 N2 165.36(14) . . ?
O2 Sc1 N2 84.62(13) . . ?
N1 Sc1 N2 77.98(14) . . ?
O1 Sc1 P1 95.71(11) . . ?
O2 Sc1 P1 107.00(10) . . ?
N1 Sc1 P1 144.09(10) . . ?
N2 Sc1 P1 70.13(10) . . ?
C26 P1 C20 105.6(2) . . ?
C26 P1 C19 105.5(2) . . ?
C20 P1 C19 105.4(2) . . ?
C26 P1 Sc1 125.62(18) . . ?
C20 P1 Sc1 116.53(16) . . ?
C19 P1 Sc1 95.21(17) . . ?
C2 N1 C6 119.5(4) . . ?
C2 N1 Sc1 116.8(3) . . ?
C6 N1 Sc1 123.5(3) . . ?
C3 N2 C18 117.2(4) . . ?
C3 N2 Sc1 114.1(3) . . ?
C18 N2 Sc1 125.4(3) . . ?
C46 N3 C47 121.2(4) . . ?
C32 O1 Sc1 157.3(3) . . ?
C46 O2 Sc1 126.9(3) . . ?
C56 B1 C62 113.3(4) . . ?
C56 B1 C74 113.5(4) . . ?
C62 B1 C74 102.5(4) . . ?
C56 B1 C68 100.7(4) . . ?
C62 B1 C68 114.4(4) . . ?
C74 B1 C68 112.9(4) . . ?
C2 C1 C3 114.3(4) . . ?
C2 C1 C46 110.5(4) . . ?
C3 C1 C46 108.1(4) . . ?
C2 C1 H1 107.9 . . ?
C3 C1 H1 107.9 . . ?
C46 C1 H1 107.9 . . ?
N1 C2 C4 125.9(5) . . ?
N1 C2 C1 119.8(4) . . ?
C4 C2 C1 114.3(5) . . ?
N2 C3 C5 125.0(4) . . ?
N2 C3 C1 119.4(4) . . ?
C5 C3 C1 115.3(4) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 123.0(5) . . ?
C7 C6 N1 119.2(4) . . ?
C11 C6 N1 117.8(5) . . ?
C6 C7 C8 117.6(5) . . ?
C6 C7 C12 123.3(5) . . ?
C8 C7 C12 119.1(5) . . ?
C9 C8 C7 121.1(6) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.0(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C10 117.2(5) . . ?
C6 C11 C15 122.9(5) . . ?
C10 C11 C15 119.9(5) . . ?
C13 C12 C7 112.0(5) . . ?
C13 C12 C14 109.3(5) . . ?
C7 C12 C14 110.9(5) . . ?
C13 C12 H12 108.2 . . ?
C7 C12 H12 108.2 . . ?
C14 C12 H12 108.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 111.9(6) . . ?
C16 C15 C17 108.9(6) . . ?
C11 C15 C17 114.0(6) . . ?
C16 C15 H15 107.3 . . ?
C11 C15 H15 107.3 . . ?
C17 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 112.0(4) . . ?
N2 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 P1 110.3(3) . . ?
C18 C19 H19A 109.6 . . ?
P1 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
P1 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C25 C20 C21 118.4(5) . . ?
C25 C20 P1 122.4(4) . . ?
C21 C20 P1 119.2(4) . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 119.8(5) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C31 118.6(5) . . ?
C27 C26 P1 118.1(4) . . ?
C31 C26 P1 123.2(5) . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 119.3(6) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 119.8(6) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
O1 C32 C33 119.2(4) . . ?
O1 C32 C37 118.5(4) . . ?
C33 C32 C37 122.2(5) . . ?
C34 C33 C32 116.5(5) . . ?
C34 C33 C38 116.8(5) . . ?
C32 C33 C38 126.7(5) . . ?
C35 C34 C33 122.2(5) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C36 C35 C34 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 122.5(5) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C32 116.8(5) . . ?
C36 C37 C42 120.9(5) . . ?
C32 C37 C42 122.3(4) . . ?
C40 C38 C39 107.7(5) . . ?
C40 C38 C33 108.9(4) . . ?
C39 C38 C33 116.5(4) . . ?
C40 C38 C41 110.1(5) . . ?
C39 C38 C41 103.9(4) . . ?
C33 C38 C41 109.7(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 111.0(5) . . ?
C43 C42 C45 106.4(4) . . ?
C44 C42 C45 107.0(5) . . ?
C43 C42 C37 111.3(4) . . ?
C44 C42 C37 110.0(4) . . ?
C45 C42 C37 111.0(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 O2 129.5(5) . . ?
N3 C46 C1 115.9(5) . . ?
O2 C46 C1 114.6(4) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 N3 123.3(3) . . ?
C52 C47 N3 116.4(3) . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 C53 121.9(4) . . ?
C49 C50 C53 117.9(4) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C55 C53 C54 111.1(7) . . ?
C55 C53 C50 110.9(7) . . ?
C54 C53 C50 110.8(6) . . ?
C55 C53 H53 108.0 . . ?
C54 C53 H53 108.0 . . ?
C50 C53 H53 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C56 C57 113.4(5) . . ?
C61 C56 B1 120.8(5) . . ?
C57 C56 B1 125.5(5) . . ?
F16 C57 C58 115.3(6) . . ?
F16 C57 C56 121.6(5) . . ?
C58 C57 C56 123.1(6) . . ?
C59 C58 F17 120.4(6) . . ?
C59 C58 C57 120.6(7) . . ?
F17 C58 C57 119.0(7) . . ?
C58 C59 F18 122.0(7) . . ?
C58 C59 C60 119.8(6) . . ?
F18 C59 C60 118.2(7) . . ?
F19 C60 C59 121.8(6) . . ?
F19 C60 C61 119.5(6) . . ?
C59 C60 C61 118.7(7) . . ?
F20 C61 C56 119.2(5) . . ?
F20 C61 C60 116.5(6) . . ?
C56 C61 C60 124.4(6) . . ?
C67 C62 C63 113.7(5) . . ?
C67 C62 B1 126.8(5) . . ?
C63 C62 B1 119.2(5) . . ?
F15 C63 C64 116.9(5) . . ?
F15 C63 C62 119.1(5) . . ?
C64 C63 C62 124.0(6) . . ?
F14 C64 C65 120.2(5) . . ?
F14 C64 C63 120.0(5) . . ?
C65 C64 C63 119.9(5) . . ?
F13 C65 C66 121.4(5) . . ?
F13 C65 C64 119.9(5) . . ?
C66 C65 C64 118.7(5) . . ?
F12 C66 C65 119.9(5) . . ?
F12 C66 C67 119.8(5) . . ?
C65 C66 C67 120.2(5) . . ?
F11 C67 C62 121.6(5) . . ?
F11 C67 C66 115.0(5) . . ?
C62 C67 C66 123.4(5) . . ?
C69 C68 C73 112.6(5) . . ?
C69 C68 B1 118.8(4) . . ?
C73 C68 B1 128.1(4) . . ?
F10 C69 C70 115.6(5) . . ?
F10 C69 C68 119.1(5) . . ?
C70 C69 C68 125.3(5) . . ?
F9 C70 C71 119.5(5) . . ?
F9 C70 C69 121.1(5) . . ?
C71 C70 C69 119.4(5) . . ?
F8 C71 C72 119.9(5) . . ?
F8 C71 C70 120.9(5) . . ?
C72 C71 C70 119.2(5) . . ?
F7 C72 C71 120.2(5) . . ?
F7 C72 C73 120.0(5) . . ?
C71 C72 C73 119.7(5) . . ?
F6 C73 C72 115.4(4) . . ?
F6 C73 C68 120.8(5) . . ?
C72 C73 C68 123.8(5) . . ?
C75 C74 C79 114.2(5) . . ?
C75 C74 B1 127.7(5) . . ?
C79 C74 B1 117.9(5) . . ?
F1 C75 C74 121.0(5) . . ?
F1 C75 C76 114.8(5) . . ?
C74 C75 C76 124.2(5) . . ?
F2 C76 C77 119.1(5) . . ?
F2 C76 C75 121.5(5) . . ?
C77 C76 C75 119.4(5) . . ?
F3 C77 C78 119.6(5) . . ?
F3 C77 C76 121.2(5) . . ?
C78 C77 C76 119.2(5) . . ?
F4 C78 C77 120.3(4) . . ?
F4 C78 C79 119.9(5) . . ?
C77 C78 C79 119.8(5) . . ?
F5 C79 C74 121.1(4) . . ?
F5 C79 C78 115.8(4) . . ?
C74 C79 C78 123.1(5) . . ?
C81 C80 C85 120.0 . . ?
C81 C80 H80 120.0 . . ?
C85 C80 H80 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 H85 120.0 . . ?
C80 C85 H85 120.0 . . ?
C91 C90 C95 120.0 . . ?
C91 C90 H90 120.0 . . ?
C95 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C90 120.0 . . ?
C94 C95 H95 120.0 . . ?
C90 C95 H95 120.0 . . ?

_refine_diff_density_max         0.850
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_001-2
_database_code_depnum_ccdc_archive 'CCDC 1901725'
loop_
_audit_author_name
_audit_author_address
'Pengfei Xu'
;Soochow university
China
;
_audit_update_record             
;
2019-03-07 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H79 B Cl3 F20 N3 O P S Sc'
_chemical_formula_weight         1871.75

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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

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

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

_cell_length_a                   12.5176(6)
_cell_length_b                   17.4496(9)
_cell_length_c                   20.4570(10)
_cell_angle_alpha                81.401(2)
_cell_angle_beta                 79.057(2)
_cell_angle_gamma                83.191(2)
_cell_volume                     4319.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1920.0
_exptl_transmission_factor_min   0.6800
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.315
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction '

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95954
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19902
_reflns_number_gt                15174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0731P)²+5.4623P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19902
_refine_ls_number_parameters     1138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.05629(4) 0.76711(3) 0.20573(2) 0.01351(11) Uani 1 1 d . . . . .
P1 P 0.26986(6) 0.78794(4) 0.22167(3) 0.01714(14) Uani 1 1 d . . . . .
O1 O 0.01466(15) 0.72217(10) 0.29491(9) 0.0173(4) Uani 1 1 d . . . . .
S1 S -0.01103(6) 0.90637(4) 0.20432(3) 0.01995(14) Uani 1 1 d . . . . .
N1 N -0.06378(17) 0.76066(12) 0.13673(11) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.16379(17) 0.78509(12) 0.10226(10) 0.0153(4) Uani 1 1 d . . . . .
N3 N -0.01912(18) 1.00665(12) 0.09101(11) 0.0168(4) Uani 1 1 d . . . . .
B1 B 0.5702(2) 0.72456(17) 0.85155(15) 0.0180(6) Uani 1 1 d . . . . .
F1 F 0.57514(14) 0.81193(10) 0.72085(8) 0.0271(4) Uani 1 1 d . . . . .
F2 F 0.74621(17) 0.83232(13) 0.62211(9) 0.0431(5) Uani 1 1 d . . . . .
F3 F 0.94691(16) 0.75641(14) 0.63635(9) 0.0462(5) Uani 1 1 d . . . . .
F4 F 0.96994(13) 0.66250(11) 0.75159(9) 0.0306(4) Uani 1 1 d . . . . .
F5 F 0.80619(13) 0.64762(10) 0.85214(8) 0.0248(4) Uani 1 1 d . . . . .
F6 F 0.55204(14) 0.64885(10) 0.72704(8) 0.0272(4) Uani 1 1 d . . . . .
F7 F 0.37408(16) 0.59783(11) 0.70528(10) 0.0383(5) Uani 1 1 d . . . . .
F8 F 0.18109(15) 0.61604(11) 0.79164(11) 0.0413(5) Uani 1 1 d . . . . .
F9 F 0.17473(14) 0.68427(12) 0.90447(10) 0.0392(5) Uani 1 1 d . . . . .
F10 F 0.35353(13) 0.73398(10) 0.92854(8) 0.0275(4) Uani 1 1 d . . . . .
F11 F 0.39291(13) 0.85644(9) 0.82221(9) 0.0269(4) Uani 1 1 d . . . . .
F12 F 0.37316(15) 0.99648(10) 0.85815(10) 0.0354(4) Uani 1 1 d . . . . .
F13 F 0.52144(15) 1.04023(10) 0.92428(10) 0.0326(4) Uani 1 1 d . . . . .
F14 F 0.69014(14) 0.93693(10) 0.95398(9) 0.0310(4) Uani 1 1 d . . . . .
F15 F 0.71195(13) 0.79310(9) 0.91964(8) 0.0250(4) Uani 1 1 d . . . . .
F16 F 0.53009(14) 0.73475(10) 1.00461(8) 0.0280(4) Uani 1 1 d . . . . .
F17 F 0.55828(16) 0.61734(13) 1.09793(9) 0.0415(5) Uani 1 1 d . . . . .
F18 F 0.63183(16) 0.47178(12) 1.06657(10) 0.0445(5) Uani 1 1 d . . . . .
F19 F 0.66773(15) 0.44626(10) 0.93520(11) 0.0372(5) Uani 1 1 d . . . . .
F20 F 0.63775(14) 0.56317(9) 0.83934(8) 0.0265(4) Uani 1 1 d . . . . .
C1 C -0.1534(2) 0.82476(17) 0.04274(14) 0.0237(6) Uani 1 1 d . . . . .
H1A H -0.1182 0.8153 -0.0027 0.036 Uiso 1 1 calc R U . . .
H1B H -0.1890 0.8780 0.0414 0.036 Uiso 1 1 calc R U . . .
H1C H -0.2081 0.7877 0.0604 0.036 Uiso 1 1 calc R U . . .
C2 C -0.0694(2) 0.81461(15) 0.08698(13) 0.0164(5) Uani 1 1 d . . . . .
C3 C 0.0130(2) 0.87473(14) 0.06906(12) 0.0159(5) Uani 1 1 d . . . . .
H3 H 0.0018 0.9035 0.0244 0.019 Uiso 1 1 calc R U . . .
C4 C 0.1326(2) 0.84143(14) 0.06014(12) 0.0158(5) Uani 1 1 d . . . . .
C5 C 0.2037(2) 0.88175(17) 0.00086(14) 0.0250(6) Uani 1 1 d . . . . .
H5A H 0.2797 0.8744 0.0080 0.038 Uiso 1 1 calc R U . . .
H5B H 0.1794 0.9375 -0.0046 0.038 Uiso 1 1 calc R U . . .
H5C H 0.1984 0.8598 -0.0397 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2796(2) 0.75324(16) 0.09314(13) 0.0194(5) Uani 1 1 d . . . . .
H6A H 0.3128 0.7614 0.0450 0.023 Uiso 1 1 calc R U . . .
H6B H 0.2848 0.6966 0.1086 0.023 Uiso 1 1 calc R U . . .
C7 C 0.3403(2) 0.79422(16) 0.13355(13) 0.0206(5) Uani 1 1 d . . . . .
H7A H 0.3436 0.8495 0.1141 0.025 Uiso 1 1 calc R U . . .
H7B H 0.4161 0.7696 0.1315 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3107(2) 0.87172(16) 0.25129(14) 0.0213(6) Uani 1 1 d . . . . .
C9 C 0.2556(3) 0.94472(18) 0.23651(16) 0.0310(7) Uani 1 1 d . . . . .
H9 H 0.1961 0.9499 0.2129 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2880(3) 1.00969(19) 0.25647(17) 0.0366(8) Uani 1 1 d . . . . .
H10 H 0.2512 1.0595 0.2458 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3735(3) 1.0026(2) 0.29167(17) 0.0370(8) Uani 1 1 d . . . . .
H11 H 0.3950 1.0471 0.3055 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4267(3) 0.9306(2) 0.30634(19) 0.0408(8) Uani 1 1 d . . . . .
H12 H 0.4851 0.9253 0.3308 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3961(3) 0.86537(19) 0.28581(17) 0.0320(7) Uani 1 1 d . . . . .
H13 H 0.4345 0.8159 0.2957 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3359(2) 0.70279(16) 0.26592(14) 0.0216(6) Uani 1 1 d . . . . .
C15 C 0.3999(2) 0.64532(17) 0.23159(16) 0.0277(6) Uani 1 1 d . . . . .
H15 H 0.4155 0.6528 0.1839 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4410(3) 0.57719(19) 0.26677(19) 0.0360(8) Uani 1 1 d . . . . .
H16 H 0.4836 0.5380 0.2430 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4205(3) 0.5664(2) 0.33552(19) 0.0394(8) Uani 1 1 d . . . . .
H17 H 0.4501 0.5203 0.3593 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3567(3) 0.6226(2) 0.37031(18) 0.0385(8) Uani 1 1 d . . . . .
H18 H 0.3421 0.6147 0.4180 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3136(3) 0.69066(19) 0.33589(15) 0.0293(7) Uani 1 1 d . . . . .
H19 H 0.2690 0.7287 0.3600 0.035 Uiso 1 1 calc R U . . .
C20 C -0.1356(2) 0.69837(14) 0.14896(13) 0.0168(5) Uani 1 1 d . . . . .
C21 C -0.2208(2) 0.69691(16) 0.20442(14) 0.0201(5) Uani 1 1 d . . . . .
C22 C -0.2816(2) 0.63277(18) 0.21845(16) 0.0272(6) Uani 1 1 d . . . . .
H22 H -0.3400 0.6300 0.2556 0.033 Uiso 1 1 calc R U . . .
C23 C -0.2581(3) 0.57308(18) 0.17913(17) 0.0318(7) Uani 1 1 d . . . . .
H23 H -0.2991 0.5291 0.1904 0.038 Uiso 1 1 calc R U . . .
C24 C -0.1762(2) 0.57655(17) 0.12402(17) 0.0289(7) Uani 1 1 d . . . . .
H24 H -0.1624 0.5354 0.0971 0.035 Uiso 1 1 calc R U . . .
C25 C -0.1127(2) 0.63966(16) 0.10677(15) 0.0215(6) Uani 1 1 d . . . . .
C26 C -0.2497(2) 0.76416(17) 0.24598(14) 0.0244(6) Uani 1 1 d . . . . .
H26 H -0.1796 0.7821 0.2518 0.029 Uiso 1 1 calc R U . . .
C27 C -0.3118(3) 0.8329(2) 0.20880(17) 0.0397(8) Uani 1 1 d . . . . .
H27A H -0.3792 0.8162 0.2000 0.060 Uiso 1 1 calc R U . . .
H27B H -0.2660 0.8509 0.1661 0.060 Uiso 1 1 calc R U . . .
H27C H -0.3299 0.8754 0.2365 0.060 Uiso 1 1 calc R U . . .
C28 C -0.3147(3) 0.7420(2) 0.31567(16) 0.0336(7) Uani 1 1 d . . . . .
H28A H -0.3865 0.7279 0.3117 0.050 Uiso 1 1 calc R U . . .
H28B H -0.3243 0.7862 0.3413 0.050 Uiso 1 1 calc R U . . .
H28C H -0.2753 0.6975 0.3389 0.050 Uiso 1 1 calc R U . . .
C29 C -0.0268(2) 0.64161(17) 0.04343(15) 0.0243(6) Uani 1 1 d . . . . .
H29 H 0.0093 0.6909 0.0379 0.029 Uiso 1 1 calc R U . . .
C30 C 0.0613(3) 0.57310(19) 0.04830(17) 0.0325(7) Uani 1 1 d . . . . .
H30A H 0.0982 0.5760 0.0859 0.049 Uiso 1 1 calc R U . . .
H30B H 0.1148 0.5755 0.0065 0.049 Uiso 1 1 calc R U . . .
H30C H 0.0273 0.5240 0.0556 0.049 Uiso 1 1 calc R U . . .
C31 C -0.0799(3) 0.64203(19) -0.01823(16) 0.0304(7) Uani 1 1 d . . . . .
H31A H -0.1172 0.5947 -0.0134 0.046 Uiso 1 1 calc R U . . .
H31B H -0.0234 0.6438 -0.0587 0.046 Uiso 1 1 calc R U . . .
H31C H -0.1329 0.6878 -0.0221 0.046 Uiso 1 1 calc R U . . .
C32 C -0.0076(2) 0.93596(14) 0.11819(12) 0.0143(5) Uani 1 1 d . . . . .
C33 C -0.0357(2) 1.06670(14) 0.13334(12) 0.0163(5) Uani 1 1 d . . . . .
C34 C -0.1380(2) 1.08666(15) 0.16907(14) 0.0212(6) Uani 1 1 d . . . . .
H34 H -0.1980 1.0588 0.1673 0.025 Uiso 1 1 calc R U . . .
C35 C -0.1530(2) 1.14739(16) 0.20744(14) 0.0247(6) Uani 1 1 d . . . . .
H35 H -0.2232 1.1609 0.2322 0.030 Uiso 1 1 calc R U . . .
C36 C -0.0664(3) 1.18833(17) 0.20984(16) 0.0309(7) Uani 1 1 d . . . . .
H36 H -0.0767 1.2300 0.2361 0.037 Uiso 1 1 calc R U . . .
C37 C 0.0351(3) 1.16820(19) 0.17388(17) 0.0358(8) Uani 1 1 d . . . . .
H37 H 0.0949 1.1963 0.1756 0.043 Uiso 1 1 calc R U . . .
C38 C 0.0517(2) 1.10764(17) 0.13522(15) 0.0270(6) Uani 1 1 d . . . . .
H38 H 0.1220 1.0944 0.1104 0.032 Uiso 1 1 calc R U . . .
C39 C 0.0365(2) 0.67834(15) 0.35243(13) 0.0176(5) Uani 1 1 d . . . . .
C40 C 0.0251(2) 0.71427(16) 0.41148(14) 0.0210(6) Uani 1 1 d . . . . .
C41 C 0.0534(3) 0.66781(18) 0.46825(14) 0.0274(6) Uani 1 1 d . . . . .
H41 H 0.0476 0.6904 0.5084 0.033 Uiso 1 1 calc R U . . .
C42 C 0.0896(3) 0.58997(18) 0.46799(15) 0.0323(7) Uani 1 1 d . . . . .
H42 H 0.1081 0.5597 0.5076 0.039 Uiso 1 1 calc R U . . .
C43 C 0.0989(3) 0.55611(17) 0.40992(15) 0.0290(7) Uani 1 1 d . . . . .
H43 H 0.1233 0.5024 0.4103 0.035 Uiso 1 1 calc R U . . .
C44 C 0.0731(2) 0.59907(15) 0.35076(14) 0.0200(5) Uani 1 1 d . . . . .
C45 C -0.0176(2) 0.80011(16) 0.41424(13) 0.0230(6) Uani 1 1 d . . . . .
C46 C 0.0650(3) 0.85301(17) 0.37061(15) 0.0263(6) Uani 1 1 d . . . . .
H46A H 0.1336 0.8446 0.3883 0.039 Uiso 1 1 calc R U . . .
H46B H 0.0355 0.9075 0.3713 0.039 Uiso 1 1 calc R U . . .
H46C H 0.0789 0.8407 0.3244 0.039 Uiso 1 1 calc R U . . .
C47 C -0.1295(3) 0.81770(18) 0.39177(15) 0.0286(6) Uani 1 1 d . . . . .
H47A H -0.1219 0.8085 0.3449 0.043 Uiso 1 1 calc R U . . .
H47B H -0.1564 0.8722 0.3957 0.043 Uiso 1 1 calc R U . . .
H47C H -0.1814 0.7836 0.4203 0.043 Uiso 1 1 calc R U . . .
C48 C -0.0349(3) 0.82152(18) 0.48584(15) 0.0321(7) Uani 1 1 d . . . . .
H48A H -0.0901 0.7906 0.5150 0.048 Uiso 1 1 calc R U . . .
H48B H -0.0597 0.8770 0.4854 0.048 Uiso 1 1 calc R U . . .
H48C H 0.0342 0.8107 0.5029 0.048 Uiso 1 1 calc R U . . .
C49 C 0.0788(2) 0.55741(15) 0.28840(14) 0.0202(5) Uani 1 1 d . . . . .
C50 C -0.0363(2) 0.53816(19) 0.28581(17) 0.0312(7) Uani 1 1 d . . . . .
H50A H -0.0629 0.5031 0.3262 0.047 Uiso 1 1 calc R U . . .
H50B H -0.0344 0.5128 0.2459 0.047 Uiso 1 1 calc R U . . .
H50C H -0.0853 0.5863 0.2836 0.047 Uiso 1 1 calc R U . . .
C51 C 0.1242(2) 0.60619(16) 0.22091(14) 0.0228(6) Uani 1 1 d . . . . .
H51A H 0.1651 0.5713 0.1896 0.034 Uiso 1 1 calc R U . . .
H51B H 0.1727 0.6425 0.2291 0.034 Uiso 1 1 calc R U . . .
H51C H 0.0633 0.6355 0.2015 0.034 Uiso 1 1 calc R U . . .
C52 C 0.1545(3) 0.48139(17) 0.29223(16) 0.0300(7) Uani 1 1 d . . . . .
H52A H 0.1248 0.4455 0.3312 0.045 Uiso 1 1 calc R U . . .
H52B H 0.2274 0.4928 0.2967 0.045 Uiso 1 1 calc R U . . .
H52C H 0.1596 0.4575 0.2512 0.045 Uiso 1 1 calc R U . . .
C53 C 0.6793(2) 0.72781(15) 0.79177(13) 0.0177(5) Uani 1 1 d . . . . .
C54 C 0.6732(2) 0.77447(16) 0.73090(14) 0.0213(6) Uani 1 1 d . . . . .
C55 C 0.7596(3) 0.78543(18) 0.67902(14) 0.0280(6) Uani 1 1 d . . . . .
C56 C 0.8606(2) 0.74735(19) 0.68590(14) 0.0279(6) Uani 1 1 d . . . . .
C57 C 0.8723(2) 0.70003(17) 0.74407(15) 0.0230(6) Uani 1 1 d . . . . .
C58 C 0.7841(2) 0.69227(15) 0.79595(13) 0.0188(5) Uani 1 1 d . . . . .
C59 C 0.4628(2) 0.69737(15) 0.82813(13) 0.0182(5) Uani 1 1 d . . . . .
C60 C 0.4608(2) 0.66091(15) 0.77261(14) 0.0215(6) Uani 1 1 d . . . . .
C61 C 0.3684(3) 0.63350(17) 0.75970(16) 0.0267(6) Uani 1 1 d . . . . .
C62 C 0.2712(2) 0.64183(17) 0.80302(17) 0.0293(7) Uani 1 1 d . . . . .
C63 C 0.2678(2) 0.67686(17) 0.85989(16) 0.0264(6) Uani 1 1 d . . . . .
C64 C 0.3621(2) 0.70240(16) 0.87093(14) 0.0214(6) Uani 1 1 d . . . . .
C65 C 0.5511(2) 0.81447(15) 0.87174(13) 0.0179(5) Uani 1 1 d . . . . .
C66 C 0.4689(2) 0.87115(16) 0.85637(14) 0.0206(5) Uani 1 1 d . . . . .
C67 C 0.4572(2) 0.94571(16) 0.87375(15) 0.0232(6) Uani 1 1 d . . . . .
C68 C 0.5311(2) 0.96797(16) 0.90697(15) 0.0233(6) Uani 1 1 d . . . . .
C69 C 0.6165(2) 0.91507(17) 0.92173(14) 0.0221(6) Uani 1 1 d . . . . .
C70 C 0.6250(2) 0.84162(15) 0.90365(13) 0.0191(5) Uani 1 1 d . . . . .
C71 C 0.5881(2) 0.65665(15) 0.91533(13) 0.0189(5) Uani 1 1 d . . . . .
C72 C 0.6195(2) 0.58027(16) 0.90297(14) 0.0217(6) Uani 1 1 d . . . . .
C73 C 0.6355(2) 0.51856(16) 0.95173(16) 0.0269(6) Uani 1 1 d . . . . .
C74 C 0.6178(2) 0.53081(18) 1.01763(16) 0.0303(7) Uani 1 1 d . . . . .
C75 C 0.5818(2) 0.60430(19) 1.03350(14) 0.0284(7) Uani 1 1 d . . . . .
C76 C 0.5675(2) 0.66496(17) 0.98292(14) 0.0228(6) Uani 1 1 d . . . . .
C77 C 0.6822(3) 0.56890(18) 0.46305(17) 0.0325(7) Uani 1 1 d . . . . .
C78 C 0.7758(3) 0.59623(19) 0.47356(16) 0.0321(7) Uani 1 1 d . . . . .
H78 H 0.8433 0.5870 0.4443 0.039 Uiso 1 1 calc R U . . .
C79 C 0.7702(3) 0.6370(2) 0.52693(18) 0.0395(8) Uani 1 1 d . . . . .
H79 H 0.8344 0.6555 0.5348 0.047 Uiso 1 1 calc R U . . .
C80 C 0.6723(3) 0.6511(2) 0.56901(19) 0.0452(9) Uani 1 1 d . . . . .
H80 H 0.6692 0.6785 0.6062 0.054 Uiso 1 1 calc R U . . .
C81 C 0.5779(3) 0.6251(2) 0.5566(2) 0.0430(9) Uani 1 1 d . . . . .
H81 H 0.5100 0.6355 0.5851 0.052 Uiso 1 1 calc R U . . .
C82 C 0.5824(3) 0.58438(19) 0.50359(18) 0.0358(8) Uani 1 1 d . . . . .
H82 H 0.5179 0.5671 0.4948 0.043 Uiso 1 1 calc R U . . .
C83 C 0.6717(4) 0.2317(3) 0.4230(3) 0.0601(12) Uani 1 1 d . . . . .
C84 C 0.6554(4) 0.2382(3) 0.4914(2) 0.0628(12) Uani 1 1 d . . . . .
H84 H 0.7076 0.2594 0.5101 0.075 Uiso 1 1 calc R U . . .
C85 C 0.5614(4) 0.2129(3) 0.5310(2) 0.0695(14) Uani 1 1 d . . . . .
H85 H 0.5500 0.2190 0.5772 0.083 Uiso 1 1 calc R U . . .
C86 C 0.4786(4) 0.1781(3) 0.5083(3) 0.0688(14) Uani 1 1 d . . . . .
H86 H 0.4160 0.1587 0.5370 0.083 Uiso 1 1 calc R U . . .
C87 C 0.5016(4) 0.1762(3) 0.4386(3) 0.0669(13) Uani 1 1 d . . . . .
H87 H 0.4496 0.1567 0.4186 0.080 Uiso 1 1 calc R U . . .
C88 C 0.5957(4) 0.2012(2) 0.3971(2) 0.0510(10) Uani 1 1 d . . . . .
H88 H 0.6073 0.1970 0.3505 0.061 Uiso 1 1 calc R U . . .
C89 C 0.2674(3) 0.98045(19) 0.6062(2) 0.0417(8) Uani 1 1 d . . . . .
C90 C 0.3203(4) 0.9959(2) 0.5422(2) 0.0597(12) Uani 1 1 d . . . . .
H90 H 0.3916 1.0129 0.5329 0.072 Uiso 1 1 calc R U . . .
C91 C 0.2669(6) 0.9861(3) 0.4899(2) 0.0817(19) Uani 1 1 d . . . . .
H91 H 0.3018 0.9965 0.4444 0.098 Uiso 1 1 calc R U . . .
C92 C 0.1634(6) 0.9613(3) 0.5052(3) 0.0724(15) Uani 1 1 d . . . . .
H92 H 0.1277 0.9542 0.4698 0.087 Uiso 1 1 calc R U . . .
C93 C 0.1116(4) 0.9468(2) 0.5695(3) 0.0582(12) Uani 1 1 d . . . . .
H93 H 0.0400 0.9303 0.5789 0.070 Uiso 1 1 calc R U . . .
C94 C 0.1632(3) 0.95615(19) 0.6213(2) 0.0436(9) Uani 1 1 d . . . . .
H94 H 0.1278 0.9460 0.6667 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.68929(8) 0.51367(6) 0.39791(5) 0.0514(2) Uani 1 1 d . . . . .
Cl3 Cl 0.32974(9) 0.99049(7) 0.67327(6) 0.0609(3) Uani 1 1 d . . . . .
Cl2 Cl 0.78945(11) 0.26293(8) 0.37244(7) 0.0767(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 1.8769(18) . ?
Sc1 N1 2.271(2) . ?
Sc1 N2 2.283(2) . ?
Sc1 S1 2.4736(8) . ?
P1 C14 1.817(3) . ?
P1 C8 1.824(3) . ?
P1 C7 1.844(3) . ?
O1 C39 1.359(3) . ?
S1 C32 1.754(3) . ?
N1 C2 1.285(3) . ?
N1 C20 1.455(3) . ?
N2 C4 1.282(3) . ?
N2 C6 1.477(3) . ?
N3 C32 1.278(3) . ?
N3 C33 1.429(3) . ?
B1 C53 1.651(4) . ?
B1 C59 1.652(4) . ?
B1 C71 1.656(4) . ?
B1 C65 1.660(4) . ?
F1 C54 1.357(3) . ?
F2 C55 1.345(3) . ?
F3 C56 1.340(3) . ?
F4 C57 1.340(3) . ?
F5 C58 1.344(3) . ?
F6 C60 1.347(3) . ?
F7 C61 1.341(3) . ?
F8 C62 1.334(3) . ?
F9 C63 1.343(3) . ?
F10 C64 1.355(3) . ?
F11 C66 1.350(3) . ?
F12 C67 1.347(3) . ?
F13 C68 1.346(3) . ?
F14 C69 1.349(3) . ?
F15 C70 1.357(3) . ?
F16 C76 1.359(3) . ?
F17 C75 1.342(3) . ?
F18 C74 1.345(3) . ?
F19 C73 1.351(3) . ?
F20 C72 1.350(3) . ?
C1 C2 1.491(4) . ?
C2 C3 1.516(4) . ?
C3 C4 1.528(4) . ?
C3 C32 1.541(3) . ?
C4 C5 1.497(4) . ?
C6 C7 1.522(4) . ?
C8 C13 1.374(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.389(4) . ?
C10 C11 1.383(5) . ?
C11 C12 1.369(5) . ?
C12 C13 1.388(4) . ?
C14 C19 1.394(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.369(5) . ?
C17 C18 1.383(5) . ?
C18 C19 1.393(4) . ?
C20 C21 1.402(4) . ?
C20 C25 1.406(4) . ?
C21 C22 1.391(4) . ?
C21 C26 1.520(4) . ?
C22 C23 1.381(5) . ?
C23 C24 1.371(5) . ?
C24 C25 1.398(4) . ?
C25 C29 1.517(4) . ?
C26 C28 1.521(4) . ?
C26 C27 1.533(4) . ?
C29 C31 1.532(4) . ?
C29 C30 1.533(4) . ?
C33 C34 1.382(4) . ?
C33 C38 1.385(4) . ?
C34 C35 1.386(4) . ?
C35 C36 1.379(4) . ?
C36 C37 1.377(5) . ?
C37 C38 1.386(4) . ?
C39 C44 1.408(4) . ?
C39 C40 1.419(4) . ?
C40 C41 1.392(4) . ?
C40 C45 1.535(4) . ?
C41 C42 1.381(4) . ?
C42 C43 1.384(4) . ?
C43 C44 1.396(4) . ?
C44 C49 1.546(4) . ?
C45 C46 1.532(4) . ?
C45 C48 1.535(4) . ?
C45 C47 1.538(4) . ?
C49 C50 1.529(4) . ?
C49 C52 1.537(4) . ?
C49 C51 1.555(4) . ?
C53 C54 1.392(4) . ?
C53 C58 1.396(4) . ?
C54 C55 1.373(4) . ?
C55 C56 1.379(4) . ?
C56 C57 1.365(4) . ?
C57 C58 1.383(4) . ?
C59 C60 1.388(4) . ?
C59 C64 1.393(4) . ?
C60 C61 1.387(4) . ?
C61 C62 1.369(4) . ?
C62 C63 1.384(5) . ?
C63 C64 1.378(4) . ?
C65 C66 1.387(4) . ?
C65 C70 1.390(4) . ?
C66 C67 1.383(4) . ?
C67 C68 1.368(4) . ?
C68 C69 1.375(4) . ?
C69 C70 1.373(4) . ?
C71 C76 1.384(4) . ?
C71 C72 1.390(4) . ?
C72 C73 1.378(4) . ?
C73 C74 1.369(5) . ?
C74 C75 1.373(5) . ?
C75 C76 1.386(4) . ?
C77 C78 1.380(5) . ?
C77 C82 1.384(5) . ?
C77 Cl1 1.741(3) . ?
C78 C79 1.376(5) . ?
C79 C80 1.376(5) . ?
C80 C81 1.395(6) . ?
C81 C82 1.372(5) . ?
C83 C88 1.365(7) . ?
C83 C84 1.396(7) . ?
C83 Cl2 1.727(5) . ?
C84 C85 1.374(7) . ?
C85 C86 1.441(7) . ?
C86 C87 1.404(7) . ?
C87 C88 1.389(7) . ?
C89 C90 1.354(6) . ?
C89 C94 1.383(5) . ?
C89 Cl3 1.742(4) . ?
C90 C91 1.405(8) . ?
C91 C92 1.380(8) . ?
C92 C93 1.352(7) . ?
C93 C94 1.379(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 N1 115.03(8) . . ?
O1 Sc1 N2 157.02(8) . . ?
N1 Sc1 N2 78.10(8) . . ?
O1 Sc1 S1 105.16(6) . . ?
N1 Sc1 S1 86.59(6) . . ?
N2 Sc1 S1 93.99(6) . . ?
C14 P1 C8 105.78(13) . . ?
C14 P1 C7 106.04(13) . . ?
C8 P1 C7 103.40(13) . . ?
C39 O1 Sc1 152.24(17) . . ?
C32 S1 Sc1 101.57(8) . . ?
C2 N1 C20 120.0(2) . . ?
C2 N1 Sc1 118.60(17) . . ?
C20 N1 Sc1 121.37(16) . . ?
C4 N2 C6 119.6(2) . . ?
C4 N2 Sc1 117.12(17) . . ?
C6 N2 Sc1 119.75(16) . . ?
C32 N3 C33 118.2(2) . . ?
C53 B1 C59 113.6(2) . . ?
C53 B1 C71 112.2(2) . . ?
C59 B1 C71 101.6(2) . . ?
C53 B1 C65 102.9(2) . . ?
C59 B1 C65 113.3(2) . . ?
C71 B1 C65 113.7(2) . . ?
N1 C2 C1 125.2(2) . . ?
N1 C2 C3 120.5(2) . . ?
C1 C2 C3 114.3(2) . . ?
C2 C3 C4 115.0(2) . . ?
C2 C3 C32 112.6(2) . . ?
C4 C3 C32 110.0(2) . . ?
N2 C4 C5 126.3(2) . . ?
N2 C4 C3 120.0(2) . . ?
C5 C4 C3 113.7(2) . . ?
N2 C6 C7 109.1(2) . . ?
C6 C7 P1 109.94(18) . . ?
C13 C8 C9 119.2(3) . . ?
C13 C8 P1 122.0(2) . . ?
C9 C8 P1 118.8(2) . . ?
C10 C9 C8 119.7(3) . . ?
C11 C10 C9 120.6(3) . . ?
C12 C11 C10 119.3(3) . . ?
C11 C12 C13 120.6(3) . . ?
C8 C13 C12 120.5(3) . . ?
C19 C14 C15 119.0(3) . . ?
C19 C14 P1 119.2(2) . . ?
C15 C14 P1 121.5(2) . . ?
C16 C15 C14 120.4(3) . . ?
C17 C16 C15 120.3(3) . . ?
C16 C17 C18 120.1(3) . . ?
C17 C18 C19 120.4(3) . . ?
C18 C19 C14 119.9(3) . . ?
C21 C20 C25 122.7(2) . . ?
C21 C20 N1 118.8(2) . . ?
C25 C20 N1 118.5(2) . . ?
C22 C21 C20 117.4(3) . . ?
C22 C21 C26 120.9(3) . . ?
C20 C21 C26 121.7(2) . . ?
C23 C22 C21 121.0(3) . . ?
C24 C23 C22 120.8(3) . . ?
C23 C24 C25 121.1(3) . . ?
C24 C25 C20 117.0(3) . . ?
C24 C25 C29 118.4(3) . . ?
C20 C25 C29 124.5(2) . . ?
C21 C26 C28 113.6(3) . . ?
C21 C26 C27 110.8(2) . . ?
C28 C26 C27 109.8(2) . . ?
C25 C29 C31 110.6(2) . . ?
C25 C29 C30 111.4(3) . . ?
C31 C29 C30 110.5(2) . . ?
N3 C32 C3 115.1(2) . . ?
N3 C32 S1 124.91(19) . . ?
C3 C32 S1 119.94(18) . . ?
C34 C33 C38 120.3(2) . . ?
C34 C33 N3 121.0(2) . . ?
C38 C33 N3 118.7(2) . . ?
C33 C34 C35 119.9(3) . . ?
C36 C35 C34 120.3(3) . . ?
C37 C36 C35 119.4(3) . . ?
C36 C37 C38 121.1(3) . . ?
C33 C38 C37 119.0(3) . . ?
O1 C39 C44 118.6(2) . . ?
O1 C39 C40 119.2(2) . . ?
C44 C39 C40 122.2(2) . . ?
C41 C40 C39 117.0(2) . . ?
C41 C40 C45 120.5(2) . . ?
C39 C40 C45 122.5(2) . . ?
C42 C41 C40 122.0(3) . . ?
C41 C42 C43 119.8(3) . . ?
C42 C43 C44 121.5(3) . . ?
C43 C44 C39 117.5(3) . . ?
C43 C44 C49 119.4(2) . . ?
C39 C44 C49 123.0(2) . . ?
C46 C45 C48 107.0(2) . . ?
C46 C45 C40 110.3(2) . . ?
C48 C45 C40 111.8(2) . . ?
C46 C45 C47 110.6(2) . . ?
C48 C45 C47 106.1(2) . . ?
C40 C45 C47 111.0(2) . . ?
C50 C49 C52 108.8(2) . . ?
C50 C49 C44 108.5(2) . . ?
C52 C49 C44 111.1(2) . . ?
C50 C49 C51 108.8(2) . . ?
C52 C49 C51 105.7(2) . . ?
C44 C49 C51 113.9(2) . . ?
C54 C53 C58 113.2(2) . . ?
C54 C53 B1 119.5(2) . . ?
C58 C53 B1 127.2(2) . . ?
F1 C54 C55 116.5(2) . . ?
F1 C54 C53 118.6(2) . . ?
C55 C54 C53 124.9(3) . . ?
F2 C55 C54 120.7(3) . . ?
F2 C55 C56 120.3(3) . . ?
C54 C55 C56 119.0(3) . . ?
F3 C56 C57 119.9(3) . . ?
F3 C56 C55 120.8(3) . . ?
C57 C56 C55 119.3(3) . . ?
F4 C57 C56 120.0(3) . . ?
F4 C57 C58 119.9(3) . . ?
C56 C57 C58 120.0(3) . . ?
F5 C58 C57 115.0(2) . . ?
F5 C58 C53 121.4(2) . . ?
C57 C58 C53 123.6(3) . . ?
C60 C59 C64 113.0(2) . . ?
C60 C59 B1 127.6(2) . . ?
C64 C59 B1 119.0(2) . . ?
F6 C60 C61 114.9(2) . . ?
F6 C60 C59 121.0(2) . . ?
C61 C60 C59 124.1(3) . . ?
F7 C61 C62 119.8(3) . . ?
F7 C61 C60 120.2(3) . . ?
C62 C61 C60 120.1(3) . . ?
F8 C62 C61 121.2(3) . . ?
F8 C62 C63 120.0(3) . . ?
C61 C62 C63 118.8(3) . . ?
F9 C63 C64 120.4(3) . . ?
F9 C63 C62 120.6(3) . . ?
C64 C63 C62 119.0(3) . . ?
F10 C64 C63 115.8(2) . . ?
F10 C64 C59 119.2(2) . . ?
C63 C64 C59 125.0(3) . . ?
C66 C65 C70 112.8(2) . . ?
C66 C65 B1 126.5(2) . . ?
C70 C65 B1 120.6(2) . . ?
F11 C66 C67 114.7(2) . . ?
F11 C66 C65 121.1(2) . . ?
C67 C66 C65 124.3(3) . . ?
F12 C67 C68 119.9(2) . . ?
F12 C67 C66 120.2(3) . . ?
C68 C67 C66 119.9(3) . . ?
F13 C68 C67 120.9(3) . . ?
F13 C68 C69 120.5(3) . . ?
C67 C68 C69 118.5(2) . . ?
F14 C69 C70 121.5(2) . . ?
F14 C69 C68 118.8(2) . . ?
C70 C69 C68 119.7(3) . . ?
F15 C70 C69 116.1(2) . . ?
F15 C70 C65 119.2(2) . . ?
C69 C70 C65 124.7(2) . . ?
C76 C71 C72 113.3(2) . . ?
C76 C71 B1 127.4(2) . . ?
C72 C71 B1 119.1(2) . . ?
F20 C72 C73 115.8(3) . . ?
F20 C72 C71 119.7(2) . . ?
C73 C72 C71 124.6(3) . . ?
F19 C73 C74 119.8(3) . . ?
F19 C73 C72 120.7(3) . . ?
C74 C73 C72 119.5(3) . . ?
F18 C74 C73 121.0(3) . . ?
F18 C74 C75 120.1(3) . . ?
C73 C74 C75 118.8(3) . . ?
F17 C75 C74 120.2(3) . . ?
F17 C75 C76 119.8(3) . . ?
C74 C75 C76 119.9(3) . . ?
F16 C76 C71 121.5(2) . . ?
F16 C76 C75 114.7(3) . . ?
C71 C76 C75 123.8(3) . . ?
C78 C77 C82 121.2(3) . . ?
C78 C77 Cl1 119.7(3) . . ?
C82 C77 Cl1 119.2(3) . . ?
C79 C78 C77 119.2(3) . . ?
C78 C79 C80 120.6(4) . . ?
C79 C80 C81 119.6(3) . . ?
C82 C81 C80 120.5(3) . . ?
C81 C82 C77 119.0(3) . . ?
C88 C83 C84 120.2(5) . . ?
C88 C83 Cl2 121.2(4) . . ?
C84 C83 Cl2 118.6(4) . . ?
C85 C84 C83 117.8(5) . . ?
C84 C85 C86 125.6(5) . . ?
C87 C86 C85 111.9(5) . . ?
C88 C87 C86 124.0(5) . . ?
C83 C88 C87 120.4(4) . . ?
C90 C89 C94 122.3(4) . . ?
C90 C89 Cl3 120.4(3) . . ?
C94 C89 Cl3 117.3(3) . . ?
C89 C90 C91 118.2(5) . . ?
C92 C91 C90 119.3(5) . . ?
C93 C92 C91 121.5(5) . . ?
C92 C93 C94 119.7(5) . . ?
C93 C94 C89 119.0(4) . . ?

_refine_diff_density_max         1.733
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_g190109i
_database_code_depnum_ccdc_archive 'CCDC 1901726'
loop_
_audit_author_name
_audit_author_address
'Pengfei Xu'
;Soochow university
China
;
_audit_update_record             
;
2019-03-07 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;

_vrf_PLAT910_Complex_g190109i    
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         30 Note  
RESPONSE: Missing reflections at low angle are most likely obscured by
the beam stop.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C181 H147 B2 F40 N4 O6 P2 Sc2'
_chemical_formula_weight         3407.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

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

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

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

_cell_length_a                   17.6536(13)
_cell_length_b                   21.5307(15)
_cell_length_c                   22.7521(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.834(8)
_cell_angle_gamma                90
_cell_volume                     8567.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7784
_cell_measurement_theta_min      3.0340
_cell_measurement_theta_max      24.4100

_exptl_crystal_description       bolck
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             3502
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4471
_diffrn_reflns_number            51374
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.068
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             15073
_reflns_number_gt                8268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1492P)²+8.4611P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15073
_refine_ls_number_parameters     1037
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0980
_refine_ls_wR_factor_ref         0.3062
_refine_ls_wR_factor_gt          0.2522
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.05560(8) 0.77291(6) 0.63389(6) 0.0367(4) Uani 1 1 d . . . . .
Sc1 Sc 0.18770(5) 0.61315(4) 0.51766(4) 0.0330(3) Uani 1 1 d . . . . .
N1 N 0.2508(2) 0.6545(2) 0.45659(19) 0.0382(10) Uani 1 1 d . . . . .
N2 N 0.0897(2) 0.64702(19) 0.46238(18) 0.0337(10) Uani 1 1 d . . . . .
O1 O 0.1808(2) 0.52468(16) 0.52580(16) 0.0390(9) Uani 1 1 d . . . . .
O2 O 0.2068(2) 0.66359(17) 0.58839(16) 0.0427(9) Uani 1 1 d . . . . .
O3 O 0.3089(2) 0.7200(2) 0.62672(19) 0.0563(11) Uani 1 1 d . . . . .
B1 B 0.1541(4) 0.6421(3) 0.9090(3) 0.0381(14) Uani 1 1 d . . . . .
F1 F 0.29429(18) 0.67734(15) 0.98095(13) 0.0513(8) Uani 1 1 d . . . . .
F2 F 0.4310(2) 0.69581(17) 0.94809(17) 0.0685(11) Uani 1 1 d . . . . .
F3 F 0.4541(2) 0.6748(2) 0.8339(2) 0.0824(12) Uani 1 1 d . . . . .
F4 F 0.3357(2) 0.63562(19) 0.75318(15) 0.0698(11) Uani 1 1 d . . . . .
F5 F 0.19868(19) 0.62003(16) 0.78361(14) 0.0549(9) Uani 1 1 d . . . . .
F6 F 0.2750(2) 0.55058(15) 0.97005(16) 0.0606(10) Uani 1 1 d . . . . .
F7 F 0.2573(3) 0.4775(2) 1.0599(2) 0.0957(15) Uani 1 1 d . . . . .
F8 F 0.1248(3) 0.4776(2) 1.1086(2) 0.1115(18) Uani 1 1 d . . . . .
F9 F 0.0095(3) 0.5546(2) 1.0628(2) 0.0912(14) Uani 1 1 d . . . . .
F10 F 0.0268(2) 0.62966(17) 0.97321(16) 0.0618(10) Uani 1 1 d . . . . .
F11 F 0.15339(19) 0.70979(15) 1.02880(13) 0.0526(9) Uani 1 1 d . . . . .
F12 F 0.1374(2) 0.82997(16) 1.04280(16) 0.0638(10) Uani 1 1 d . . . . .
F13 F 0.1136(2) 0.90781(16) 0.9479(2) 0.0788(12) Uani 1 1 d . . . . .
F14 F 0.1073(2) 0.85997(17) 0.83636(18) 0.0759(11) Uani 1 1 d . . . . .
F15 F 0.1268(2) 0.73868(16) 0.82091(13) 0.0589(9) Uani 1 1 d . . . . .
F16 F 0.1643(2) 0.52131(15) 0.85944(17) 0.0595(9) Uani 1 1 d . . . . .
F17 F 0.0560(2) 0.45651(17) 0.7920(2) 0.0807(13) Uani 1 1 d . . . . .
F18 F -0.0830(2) 0.50897(19) 0.75593(18) 0.0794(12) Uani 1 1 d . . . . .
F19 F -0.1108(2) 0.62587(18) 0.78947(17) 0.0686(11) Uani 1 1 d . . . . .
F20 F -0.00614(19) 0.69115(15) 0.85648(16) 0.0587(9) Uani 1 1 d . . . . .
C1 C 0.2879(4) 0.6539(3) 0.3562(3) 0.0587(17) Uani 1 1 d . . . . .
H1A H 0.3337 0.6717 0.3772 0.088 Uiso 1 1 calc R U . . .
H1B H 0.2683 0.6806 0.3239 0.088 Uiso 1 1 calc R U . . .
H1C H 0.2994 0.6139 0.3410 0.088 Uiso 1 1 calc R U . . .
C2 C 0.2287(3) 0.6468(2) 0.3981(2) 0.0416(13) Uani 1 1 d . . . . .
C3 C 0.1529(3) 0.6326(2) 0.3746(2) 0.0386(13) Uani 1 1 d . . . . .
C4 C 0.0869(3) 0.6401(2) 0.4038(2) 0.0397(13) Uani 1 1 d . . . . .
C5 C 0.0099(3) 0.6416(3) 0.3651(3) 0.0584(17) Uani 1 1 d . . . . .
H5A H -0.0220 0.6091 0.3770 0.088 Uiso 1 1 calc R U . . .
H5B H 0.0170 0.6357 0.3244 0.088 Uiso 1 1 calc R U . . .
H5C H -0.0141 0.6811 0.3694 0.088 Uiso 1 1 calc R U . . .
C6 C 0.3189(3) 0.6886(3) 0.4774(3) 0.0443(14) Uani 1 1 d . . . . .
C7 C 0.3816(3) 0.6583(3) 0.5100(3) 0.0497(15) Uani 1 1 d . . . . .
C8 C 0.4453(4) 0.6940(4) 0.5310(4) 0.074(2) Uani 1 1 d . . . . .
H8 H 0.4874 0.6752 0.5531 0.089 Uiso 1 1 calc R U . . .
C9 C 0.4467(4) 0.7569(4) 0.5195(4) 0.086(3) Uani 1 1 d . . . . .
H9 H 0.4899 0.7800 0.5334 0.103 Uiso 1 1 calc R U . . .
C10 C 0.3860(4) 0.7850(3) 0.4884(4) 0.077(2) Uani 1 1 d . . . . .
H10 H 0.3879 0.8275 0.4814 0.092 Uiso 1 1 calc R U . . .
C11 C 0.3204(3) 0.7523(3) 0.4664(3) 0.0537(16) Uani 1 1 d . . . . .
C12 C 0.2517(4) 0.7875(3) 0.4344(4) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.2135 0.7568 0.4185 0.081 Uiso 1 1 calc R U . . .
C13 C 0.2713(5) 0.8269(3) 0.3820(4) 0.085(2) Uani 1 1 d . . . . .
H13A H 0.2273 0.8505 0.3658 0.127 Uiso 1 1 calc R U . . .
H13B H 0.2863 0.8000 0.3520 0.127 Uiso 1 1 calc R U . . .
H13C H 0.3126 0.8546 0.3957 0.127 Uiso 1 1 calc R U . . .
C14 C 0.2167(5) 0.8271(4) 0.4778(4) 0.101(3) Uani 1 1 d . . . . .
H14A H 0.2046 0.8017 0.5100 0.151 Uiso 1 1 calc R U . . .
H14B H 0.1708 0.8460 0.4583 0.151 Uiso 1 1 calc R U . . .
H14C H 0.2522 0.8589 0.4930 0.151 Uiso 1 1 calc R U . . .
C15 C 0.3831(3) 0.5889(3) 0.5202(3) 0.0536(16) Uani 1 1 d . . . . .
H15 H 0.3300 0.5754 0.5197 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4145(4) 0.5551(3) 0.4696(4) 0.072(2) Uani 1 1 d . . . . .
H16A H 0.3836 0.5649 0.4327 0.107 Uiso 1 1 calc R U . . .
H16B H 0.4134 0.5112 0.4763 0.107 Uiso 1 1 calc R U . . .
H16C H 0.4662 0.5682 0.4681 0.107 Uiso 1 1 calc R U . . .
C17 C 0.4270(4) 0.5699(4) 0.5809(3) 0.079(2) Uani 1 1 d . . . . .
H17A H 0.4809 0.5754 0.5804 0.119 Uiso 1 1 calc R U . . .
H17B H 0.4167 0.5271 0.5886 0.119 Uiso 1 1 calc R U . . .
H17C H 0.4108 0.5953 0.6115 0.119 Uiso 1 1 calc R U . . .
C18 C 0.1397(4) 0.6147(3) 0.3092(3) 0.0566(16) Uani 1 1 d . . . . .
H18A H 0.1840 0.5915 0.3008 0.068 Uiso 1 1 calc R U . . .
H18B H 0.0964 0.5865 0.3035 0.068 Uiso 1 1 calc R U . . .
C19 C 0.1251(4) 0.6652(3) 0.2636(3) 0.0581(17) Uani 1 1 d . . . . .
C20 C 0.1181(5) 0.7265(3) 0.2775(3) 0.075(2) Uani 1 1 d . . . . .
H20 H 0.1233 0.7382 0.3172 0.090 Uiso 1 1 calc R U . . .
C21 C 0.1036(5) 0.7716(5) 0.2342(4) 0.100(3) Uani 1 1 d . . . . .
H21 H 0.0976 0.8130 0.2443 0.119 Uiso 1 1 calc R U . . .
C22 C 0.0982(6) 0.7530(6) 0.1745(4) 0.115(4) Uani 1 1 d . . . . .
H22 H 0.0915 0.7826 0.1445 0.138 Uiso 1 1 calc R U . . .
C23 C 0.1027(6) 0.6915(7) 0.1603(4) 0.114(4) Uani 1 1 d . . . . .
H23 H 0.0963 0.6795 0.1207 0.136 Uiso 1 1 calc R U . . .
C24 C 0.1165(4) 0.6482(4) 0.2033(3) 0.075(2) Uani 1 1 d . . . . .
H24 H 0.1203 0.6066 0.1930 0.090 Uiso 1 1 calc R U . . .
C25 C 0.0166(3) 0.6590(3) 0.4851(2) 0.0420(13) Uani 1 1 d . . . . .
H25A H -0.0139 0.6214 0.4809 0.050 Uiso 1 1 calc R U . . .
H25B H -0.0112 0.6907 0.4607 0.050 Uiso 1 1 calc R U . . .
C26 C 0.0250(3) 0.6796(3) 0.5490(2) 0.0404(13) Uani 1 1 d . . . . .
H26A H 0.0597 0.6514 0.5726 0.049 Uiso 1 1 calc R U . . .
H26B H -0.0243 0.6766 0.5630 0.049 Uiso 1 1 calc R U . . .
C27 C 0.0551(3) 0.7460(2) 0.5593(2) 0.0371(12) Uani 1 1 d . . . . .
H27A H 0.0236 0.7738 0.5326 0.045 Uiso 1 1 calc R U . . .
H27B H 0.1067 0.7480 0.5494 0.045 Uiso 1 1 calc R U . . .
C28 C -0.0384(3) 0.7697(2) 0.6543(2) 0.0404(13) Uani 1 1 d . . . . .
C29 C -0.1014(4) 0.7881(3) 0.6131(3) 0.0545(16) Uani 1 1 d . . . . .
H29 H -0.0942 0.7991 0.5747 0.065 Uiso 1 1 calc R U . . .
C30 C -0.1736(4) 0.7897(3) 0.6297(3) 0.0629(18) Uani 1 1 d . . . . .
H30 H -0.2149 0.8023 0.6025 0.075 Uiso 1 1 calc R U . . .
C31 C -0.1849(4) 0.7731(3) 0.6857(4) 0.0675(19) Uani 1 1 d . . . . .
H31 H -0.2338 0.7742 0.6966 0.081 Uiso 1 1 calc R U . . .
C32 C -0.1241(4) 0.7546(3) 0.7261(3) 0.0650(18) Uani 1 1 d . . . . .
H32 H -0.1319 0.7433 0.7642 0.078 Uiso 1 1 calc R U . . .
C33 C -0.0516(3) 0.7529(3) 0.7100(3) 0.0519(15) Uani 1 1 d . . . . .
H33 H -0.0108 0.7401 0.7376 0.062 Uiso 1 1 calc R U . . .
C34 C 0.0874(3) 0.8522(3) 0.6400(3) 0.0480(15) Uani 1 1 d . . . . .
C35 C 0.0743(5) 0.8871(3) 0.6882(3) 0.076(2) Uani 1 1 d . . . . .
H35 H 0.0465 0.8701 0.7162 0.091 Uiso 1 1 calc R U . . .
C36 C 0.1011(6) 0.9456(4) 0.6956(5) 0.105(3) Uani 1 1 d . . . . .
H36 H 0.0926 0.9680 0.7290 0.126 Uiso 1 1 calc R U . . .
C37 C 0.1399(6) 0.9720(4) 0.6550(5) 0.098(3) Uani 1 1 d . . . . .
H37 H 0.1558 1.0131 0.6595 0.117 Uiso 1 1 calc R U . . .
C38 C 0.1554(6) 0.9390(4) 0.6085(6) 0.118(4) Uani 1 1 d . . . . .
H38 H 0.1846 0.9565 0.5816 0.141 Uiso 1 1 calc R U . . .
C39 C 0.1276(5) 0.8774(3) 0.5999(4) 0.090(3) Uani 1 1 d . . . . .
H39 H 0.1369 0.8548 0.5668 0.108 Uiso 1 1 calc R U . . .
C40 C 0.1827(3) 0.4622(2) 0.5367(2) 0.0337(12) Uani 1 1 d . . . . .
C41 C 0.1785(3) 0.4204(2) 0.4885(2) 0.0364(12) Uani 1 1 d . . . . .
C42 C 0.1817(3) 0.3571(2) 0.5013(3) 0.0426(13) Uani 1 1 d . . . . .
H42 H 0.1794 0.3287 0.4703 0.051 Uiso 1 1 calc R U . . .
C43 C 0.1880(3) 0.3355(2) 0.5581(3) 0.0440(14) Uani 1 1 d . . . . .
H43 H 0.1903 0.2930 0.5652 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1911(3) 0.3764(2) 0.6053(3) 0.0448(14) Uani 1 1 d . . . . .
H44 H 0.1951 0.3611 0.6438 0.054 Uiso 1 1 calc R U . . .
C45 C 0.1883(3) 0.4406(2) 0.5958(2) 0.0366(12) Uani 1 1 d . . . . .
C46 C 0.1945(3) 0.4848(3) 0.6496(2) 0.0437(14) Uani 1 1 d . . . . .
C47 C 0.1234(3) 0.5266(3) 0.6464(3) 0.0531(16) Uani 1 1 d . . . . .
H47A H 0.1319 0.5582 0.6764 0.080 Uiso 1 1 calc R U . . .
H47B H 0.0800 0.5020 0.6528 0.080 Uiso 1 1 calc R U . . .
H47C H 0.1141 0.5458 0.6080 0.080 Uiso 1 1 calc R U . . .
C48 C 0.2683(4) 0.5223(3) 0.6533(3) 0.0552(16) Uani 1 1 d . . . . .
H48A H 0.2675 0.5471 0.6182 0.083 Uiso 1 1 calc R U . . .
H48B H 0.3112 0.4945 0.6565 0.083 Uiso 1 1 calc R U . . .
H48C H 0.2727 0.5488 0.6875 0.083 Uiso 1 1 calc R U . . .
C49 C 0.1996(4) 0.4491(3) 0.7088(3) 0.0615(18) Uani 1 1 d . . . . .
H49A H 0.2439 0.4228 0.7131 0.092 Uiso 1 1 calc R U . . .
H49B H 0.1545 0.4241 0.7089 0.092 Uiso 1 1 calc R U . . .
H49C H 0.2034 0.4780 0.7411 0.092 Uiso 1 1 calc R U . . .
C50 C 0.1690(3) 0.4418(2) 0.4233(3) 0.0420(13) Uani 1 1 d . . . . .
C51 C 0.0928(3) 0.4770(3) 0.4091(3) 0.0525(15) Uani 1 1 d . . . . .
H51A H 0.0873 0.4915 0.3688 0.079 Uiso 1 1 calc R U . . .
H51B H 0.0924 0.5118 0.4354 0.079 Uiso 1 1 calc R U . . .
H51C H 0.0513 0.4496 0.4141 0.079 Uiso 1 1 calc R U . . .
C52 C 0.2370(4) 0.4832(3) 0.4128(3) 0.0514(15) Uani 1 1 d . . . . .
H52A H 0.2835 0.4596 0.4200 0.077 Uiso 1 1 calc R U . . .
H52B H 0.2400 0.5181 0.4392 0.077 Uiso 1 1 calc R U . . .
H52C H 0.2299 0.4977 0.3725 0.077 Uiso 1 1 calc R U . . .
C53 C 0.1673(4) 0.3882(3) 0.3799(3) 0.0619(18) Uani 1 1 d . . . . .
H53A H 0.2145 0.3656 0.3873 0.093 Uiso 1 1 calc R U . . .
H53B H 0.1609 0.4041 0.3401 0.093 Uiso 1 1 calc R U . . .
H53C H 0.1256 0.3611 0.3849 0.093 Uiso 1 1 calc R U . . .
C54 C 0.1212(3) 0.7249(3) 0.6815(2) 0.0443(14) Uani 1 1 d . . . . .
H54A H 0.1180 0.7349 0.7226 0.053 Uiso 1 1 calc R U . . .
H54B H 0.1075 0.6815 0.6751 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2014(3) 0.7352(3) 0.6686(2) 0.0414(13) Uani 1 1 d . . . . .
C56 C 0.2344(3) 0.7044(2) 0.6278(2) 0.0391(13) Uani 1 1 d . . . . .
C57 C 0.3262(4) 0.7703(4) 0.6684(4) 0.085(3) Uani 1 1 d . . . . .
C58 C 0.2594(3) 0.7762(3) 0.7032(3) 0.0590(17) Uani 1 1 d . . . . .
H58A H 0.2726 0.7614 0.7436 0.071 Uiso 1 1 calc R U . . .
H58B H 0.2415 0.8187 0.7040 0.071 Uiso 1 1 calc R U . . .
C59 C 0.3989(7) 0.7800(9) 0.6925(8) 0.093(6) Uani 0.5 1 d . . P . .
H59 H 0.4422 0.7697 0.7187 0.112 Uiso 0.5 1 calc R U P . .
C59A C 0.3568(12) 0.8203(10) 0.6447(9) 0.107(6) Uiso 0.5 1 d . . P . .
H59A H 0.3540 0.8538 0.6188 0.129 Uiso 0.5 1 calc R U P . .
C60 C 0.2381(3) 0.6456(2) 0.8851(2) 0.0373(12) Uani 1 1 d . . . . .
C61 C 0.3012(3) 0.6655(2) 0.9240(2) 0.0407(13) Uani 1 1 d . . . . .
C62 C 0.3727(3) 0.6750(3) 0.9070(3) 0.0480(15) Uani 1 1 d . . . . .
C63 C 0.3851(4) 0.6655(3) 0.8498(3) 0.0543(16) Uani 1 1 d . . . . .
C64 C 0.3247(4) 0.6463(3) 0.8092(3) 0.0477(14) Uani 1 1 d . . . . .
C65 C 0.2545(3) 0.6373(2) 0.8281(2) 0.0416(13) Uani 1 1 d . . . . .
C66 C 0.1532(3) 0.5970(3) 0.9672(2) 0.0423(13) Uani 1 1 d . . . . .
C67 C 0.2084(4) 0.5553(3) 0.9920(3) 0.0488(15) Uani 1 1 d . . . . .
C68 C 0.1996(4) 0.5159(3) 1.0377(3) 0.0673(19) Uani 1 1 d . . . . .
C69 C 0.1329(5) 0.5161(3) 1.0628(3) 0.068(2) Uani 1 1 d . . . . .
C70 C 0.0759(4) 0.5548(3) 1.0398(3) 0.0581(17) Uani 1 1 d . . . . .
C71 C 0.0861(3) 0.5935(3) 0.9935(3) 0.0459(14) Uani 1 1 d . . . . .
C72 C 0.0866(3) 0.6103(3) 0.8608(2) 0.0425(13) Uani 1 1 d . . . . .
C73 C 0.0979(3) 0.5495(3) 0.8423(3) 0.0442(14) Uani 1 1 d . . . . .
C74 C 0.0424(4) 0.5147(3) 0.8081(3) 0.0559(17) Uani 1 1 d . . . . .
C75 C -0.0270(4) 0.5419(3) 0.7888(3) 0.0577(17) Uani 1 1 d . . . . .
C76 C -0.0425(4) 0.6010(3) 0.8060(3) 0.0525(15) Uani 1 1 d . . . . .
C77 C 0.0144(3) 0.6337(3) 0.8412(3) 0.0456(14) Uani 1 1 d . . . . .
C78 C 0.1384(3) 0.7167(2) 0.9232(2) 0.0374(12) Uani 1 1 d . . . . .
C79 C 0.1274(3) 0.7592(3) 0.8777(2) 0.0440(14) Uani 1 1 d . . . . .
C80 C 0.1174(4) 0.8225(3) 0.8843(3) 0.0513(15) Uani 1 1 d . . . . .
C81 C 0.1208(3) 0.8466(3) 0.9395(3) 0.0489(15) Uani 1 1 d . . . . .
C82 C 0.1324(3) 0.8069(3) 0.9874(3) 0.0439(14) Uani 1 1 d . . . . .
C83 C 0.1410(3) 0.7446(3) 0.9784(2) 0.0389(13) Uani 1 1 d . . . . .
C84 C 0.4777(9) 0.5632(7) 0.3193(7) 0.0860(18) Uiso 0.5 1 d D . P A 1
H84A H 0.4644 0.5723 0.3579 0.129 Uiso 0.5 1 calc R U P A 1
H84B H 0.4811 0.6011 0.2977 0.129 Uiso 0.5 1 calc R U P A 1
H84C H 0.5260 0.5421 0.3234 0.129 Uiso 0.5 1 calc R U P A 1
C85 C 0.4206(5) 0.5246(5) 0.2881(5) 0.0860(18) Uiso 0.5 1 d DG . P A 1
C86 C 0.3898(6) 0.4677(5) 0.3013(4) 0.0860(18) Uiso 0.5 1 d G . P A 1
C87 C 0.3212(6) 0.4477(4) 0.2696(5) 0.0860(18) Uiso 0.5 1 d G . P A 1
C88 C 0.2835(5) 0.4846(5) 0.2247(5) 0.0860(18) Uiso 0.5 1 d G . P A 1
C89 C 0.3144(6) 0.5416(5) 0.2116(4) 0.0860(18) Uiso 0.5 1 d G . P A 1
C90 C 0.3829(6) 0.5615(4) 0.2433(5) 0.0860(18) Uiso 0.5 1 d G . P A 1
C91 C 1.0397(10) 0.9556(8) 0.4321(7) 0.158(3) Uiso 1 1 d D . . B 2
C92 C 0.9950(14) 0.9464(10) 0.4833(9) 0.158(3) Uiso 0.5 1 d DG . P B 2
C93 C 0.9509(12) 0.9462(10) 0.5294(10) 0.158(3) Uiso 0.5 1 d G . P B 2
C94 C 0.9448(12) 0.9998(13) 0.5626(8) 0.158(3) Uiso 0.5 1 d G . P B 2
C95 C 0.9829(15) 1.0535(10) 0.5496(10) 0.158(3) Uiso 0.5 1 d G . P B 2
C96 C 1.0270(14) 1.0537(10) 0.5034(11) 0.158(3) Uiso 0.5 1 d G . P B 2
C97 C 1.0330(13) 1.0002(12) 0.4702(9) 0.158(3) Uiso 0.5 1 d G . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C28 1.784(6) . ?
P1 C27 1.792(5) . ?
P1 C34 1.797(6) . ?
P1 C54 1.800(5) . ?
Sc1 O1 1.919(4) . ?
Sc1 O2 1.933(4) . ?
Sc1 N1 2.094(4) . ?
Sc1 N2 2.124(4) . ?
N1 C2 1.345(7) . ?
N1 C6 1.433(7) . ?
N2 C4 1.335(6) . ?
N2 C25 1.477(7) . ?
O1 C40 1.368(6) . ?
O2 C56 1.301(6) . ?
O3 C56 1.359(7) . ?
O3 C57 1.446(8) . ?
B1 C66 1.645(8) . ?
B1 C60 1.649(8) . ?
B1 C72 1.654(8) . ?
B1 C78 1.669(8) . ?
F1 C61 1.342(6) . ?
F2 C62 1.370(6) . ?
F3 C63 1.333(7) . ?
F4 C64 1.336(6) . ?
F5 C65 1.365(6) . ?
F6 C67 1.342(7) . ?
F7 C68 1.356(8) . ?
F8 C69 1.353(7) . ?
F9 C70 1.347(7) . ?
F10 C71 1.335(6) . ?
F11 C83 1.363(6) . ?
F12 C82 1.346(6) . ?
F13 C81 1.340(7) . ?
F14 C80 1.350(6) . ?
F15 C79 1.363(6) . ?
F16 C73 1.330(7) . ?
F17 C74 1.337(7) . ?
F18 C75 1.354(7) . ?
F19 C76 1.326(7) . ?
F20 C77 1.348(7) . ?
C1 C2 1.515(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.405(8) . ?
C3 C4 1.427(8) . ?
C3 C18 1.525(8) . ?
C4 C5 1.516(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.394(8) . ?
C6 C7 1.405(8) . ?
C7 C8 1.392(9) . ?
C7 C15 1.512(9) . ?
C8 C9 1.381(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.346(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.529(9) . ?
C12 C14 1.499(11) . ?
C12 C13 1.539(10) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.528(10) . ?
C15 C17 1.546(9) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.501(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.366(10) . ?
C19 C24 1.407(9) . ?
C20 C21 1.381(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.408(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.350(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.509(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.531(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C33 1.368(8) . ?
C28 C29 1.411(8) . ?
C29 C30 1.379(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.364(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.380(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.345(9) . ?
C34 C35 1.374(9) . ?
C35 C36 1.347(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.348(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.334(13) . ?
C37 H37 0.9300 . ?
C38 C39 1.419(11) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.412(7) . ?
C40 C45 1.413(7) . ?
C41 C42 1.394(7) . ?
C41 C50 1.540(8) . ?
C42 C43 1.363(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.384(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.398(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.544(8) . ?
C46 C48 1.524(8) . ?
C46 C47 1.538(8) . ?
C46 C49 1.543(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C53 1.517(8) . ?
C50 C51 1.539(8) . ?
C50 C52 1.540(8) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.500(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.339(7) . ?
C55 C58 1.493(8) . ?
C57 C59 1.343(15) . ?
C57 C59A 1.35(2) . ?
C57 C58 1.512(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C59A 1.51(3) . ?
C59 H59 0.9300 . ?
C59A H59A 0.9300 . ?
C60 C65 1.379(7) . ?
C60 C61 1.393(8) . ?
C61 C62 1.384(8) . ?
C62 C63 1.362(9) . ?
C63 C64 1.376(9) . ?
C64 C65 1.378(8) . ?
C66 C67 1.388(8) . ?
C66 C71 1.401(8) . ?
C67 C68 1.368(9) . ?
C68 C69 1.376(10) . ?
C69 C70 1.355(10) . ?
C70 C71 1.374(9) . ?
C72 C77 1.385(8) . ?
C72 C73 1.399(8) . ?
C73 C74 1.384(8) . ?
C74 C75 1.375(9) . ?
C75 C76 1.370(9) . ?
C76 C77 1.389(8) . ?
C78 C79 1.376(7) . ?
C78 C83 1.386(7) . ?
C79 C80 1.384(8) . ?
C80 C81 1.353(8) . ?
C81 C82 1.379(8) . ?
C82 C83 1.369(8) . ?
C84 C85 1.418(13) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C91 C95 0.65(4) 3_776 ?
C91 C94 1.00(5) 3_776 ?
C91 C97 1.31(2) . ?
C91 C92 1.506(17) . ?
C91 C96 2.01(3) 3_776 ?
C92 C96 0.52(4) 3_776 ?
C92 C95 0.89(4) 3_776 ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C92 C97 1.68(4) 3_776 ?
C92 C94 1.96(4) 3_776 ?
C93 C96 0.89(4) 3_776 ?
C93 C97 1.19(4) 3_776 ?
C93 C94 1.3900 . ?
C94 C97 0.89(3) 3_776 ?
C94 C91 1.00(3) 3_776 ?
C94 C95 1.3900 . ?
C94 C92 1.96(3) 3_776 ?
C94 C96 2.01(4) 3_776 ?
C95 C91 0.65(3) 3_776 ?
C95 C92 0.89(3) 3_776 ?
C95 C97 1.26(4) 3_776 ?
C95 C96 1.3900 . ?
C96 C92 0.52(3) 3_776 ?
C96 C93 0.89(5) 3_776 ?
C96 C97 1.3900 . ?
C96 C97 1.73(3) 3_776 ?
C96 C94 2.01(6) 3_776 ?
C96 C91 2.01(3) 3_776 ?
C97 C94 0.89(3) 3_776 ?
C97 C93 1.19(5) 3_776 ?
C97 C95 1.26(5) 3_776 ?
C97 C92 1.68(4) 3_776 ?
C97 C96 1.73(4) 3_776 ?
C97 C97 1.90(3) 3_776 ?

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
C28 P1 C27 110.4(3) . . ?
C28 P1 C34 108.0(3) . . ?
C27 P1 C34 110.0(3) . . ?
C28 P1 C54 111.5(3) . . ?
C27 P1 C54 107.7(3) . . ?
C34 P1 C54 109.3(3) . . ?
O1 Sc1 O2 118.92(16) . . ?
O1 Sc1 N1 122.18(16) . . ?
O2 Sc1 N1 105.38(17) . . ?
O1 Sc1 N2 109.89(16) . . ?
O2 Sc1 N2 109.62(16) . . ?
N1 Sc1 N2 85.71(16) . . ?
C2 N1 C6 120.5(5) . . ?
C2 N1 Sc1 119.7(4) . . ?
C6 N1 Sc1 119.8(3) . . ?
C4 N2 C25 116.9(4) . . ?
C4 N2 Sc1 118.0(3) . . ?
C25 N2 Sc1 122.2(3) . . ?
C40 O1 Sc1 173.5(3) . . ?
C56 O2 Sc1 163.6(4) . . ?
C56 O3 C57 107.0(5) . . ?
C66 B1 C60 113.5(4) . . ?
C66 B1 C72 101.8(4) . . ?
C60 B1 C72 113.6(4) . . ?
C66 B1 C78 113.1(4) . . ?
C60 B1 C78 101.7(4) . . ?
C72 B1 C78 113.8(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.4(5) . . ?
N1 C2 C1 118.6(5) . . ?
C3 C2 C1 119.1(5) . . ?
C2 C3 C4 126.5(5) . . ?
C2 C3 C18 115.9(5) . . ?
C4 C3 C18 117.1(5) . . ?
N2 C4 C3 123.7(5) . . ?
N2 C4 C5 119.1(5) . . ?
C3 C4 C5 117.2(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.2(5) . . ?
C11 C6 N1 118.7(5) . . ?
C7 C6 N1 120.1(5) . . ?
C8 C7 C6 117.9(6) . . ?
C8 C7 C15 119.7(6) . . ?
C6 C7 C15 122.4(5) . . ?
C9 C8 C7 120.6(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.6(7) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.7(7) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 118.1(6) . . ?
C10 C11 C12 119.1(6) . . ?
C6 C11 C12 122.7(6) . . ?
C14 C12 C11 109.9(7) . . ?
C14 C12 C13 110.7(6) . . ?
C11 C12 C13 113.3(6) . . ?
C14 C12 H12 107.6 . . ?
C11 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C16 110.8(5) . . ?
C7 C15 C17 113.4(6) . . ?
C16 C15 C17 110.9(6) . . ?
C7 C15 H15 107.1 . . ?
C16 C15 H15 107.1 . . ?
C17 C15 H15 107.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C3 118.8(5) . . ?
C19 C18 H18A 107.6 . . ?
C3 C18 H18A 107.6 . . ?
C19 C18 H18B 107.6 . . ?
C3 C18 H18B 107.6 . . ?
H18A C18 H18B 107.1 . . ?
C20 C19 C24 118.4(7) . . ?
C20 C19 C18 123.5(6) . . ?
C24 C19 C18 118.1(6) . . ?
C19 C20 C21 121.9(8) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 118.0(10) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C23 C22 C21 120.3(9) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.6(9) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 120.7(9) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
N2 C25 C26 114.3(4) . . ?
N2 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N2 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 114.2(5) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 P1 113.8(4) . . ?
C26 C27 H27A 108.8 . . ?
P1 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
P1 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C33 C28 C29 118.1(5) . . ?
C33 C28 P1 122.2(4) . . ?
C29 C28 P1 119.5(4) . . ?
C30 C29 C28 120.0(6) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.1(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0(7) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 121.3(6) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C39 C34 C35 118.9(6) . . ?
C39 C34 P1 121.2(5) . . ?
C35 C34 P1 119.8(5) . . ?
C36 C35 C34 121.0(8) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.8(9) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 119.8(8) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.2(9) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 119.2(8) . . ?
C34 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
O1 C40 C41 119.3(5) . . ?
O1 C40 C45 119.5(5) . . ?
C41 C40 C45 121.2(5) . . ?
C42 C41 C40 117.7(5) . . ?
C42 C41 C50 119.4(5) . . ?
C40 C41 C50 122.9(4) . . ?
C43 C42 C41 121.8(5) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 120.6(5) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 120.8(5) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 118.0(5) . . ?
C44 C45 C46 119.3(5) . . ?
C40 C45 C46 122.7(4) . . ?
C48 C46 C47 112.2(5) . . ?
C48 C46 C49 105.6(5) . . ?
C47 C46 C49 106.5(5) . . ?
C48 C46 C45 109.7(5) . . ?
C47 C46 C45 110.7(4) . . ?
C49 C46 C45 112.0(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C53 C50 C51 107.4(5) . . ?
C53 C50 C52 106.6(5) . . ?
C51 C50 C52 111.1(5) . . ?
C53 C50 C41 112.9(5) . . ?
C51 C50 C41 109.1(5) . . ?
C52 C50 C41 109.8(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 P1 110.2(4) . . ?
C55 C54 H54A 109.6 . . ?
P1 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
P1 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C58 109.0(5) . . ?
C56 C55 C54 125.0(5) . . ?
C58 C55 C54 125.6(5) . . ?
O2 C56 C55 130.9(5) . . ?
O2 C56 O3 115.3(5) . . ?
C55 C56 O3 113.8(5) . . ?
C59 C57 C59A 68.1(12) . . ?
C59 C57 O3 119.3(10) . . ?
C59A C57 O3 113.4(11) . . ?
C59 C57 C58 122.9(9) . . ?
C59A C57 C58 121.8(11) . . ?
O3 C57 C58 107.2(5) . . ?
C55 C58 C57 101.7(5) . . ?
C55 C58 H58A 111.4 . . ?
C57 C58 H58A 111.4 . . ?
C55 C58 H58B 111.4 . . ?
C57 C58 H58B 111.4 . . ?
H58A C58 H58B 109.3 . . ?
C57 C59 C59A 56.1(10) . . ?
C57 C59 H59 151.9 . . ?
C59A C59 H59 151.9 . . ?
C57 C59A C59 55.8(11) . . ?
C57 C59A H59A 152.1 . . ?
C59 C59A H59A 152.1 . . ?
C65 C60 C61 112.7(5) . . ?
C65 C60 B1 128.1(5) . . ?
C61 C60 B1 118.8(5) . . ?
F1 C61 C62 116.7(5) . . ?
F1 C61 C60 120.1(5) . . ?
C62 C61 C60 123.2(5) . . ?
C63 C62 F2 119.8(6) . . ?
C63 C62 C61 121.1(5) . . ?
F2 C62 C61 119.0(5) . . ?
F3 C63 C62 120.6(6) . . ?
F3 C63 C64 121.1(6) . . ?
C62 C63 C64 118.3(6) . . ?
F4 C64 C63 119.5(5) . . ?
F4 C64 C65 121.8(5) . . ?
C63 C64 C65 118.7(5) . . ?
F5 C65 C64 113.3(5) . . ?
F5 C65 C60 120.7(5) . . ?
C64 C65 C60 126.0(5) . . ?
C67 C66 C71 112.3(5) . . ?
C67 C66 B1 128.8(5) . . ?
C71 C66 B1 118.5(5) . . ?
F6 C67 C68 115.7(6) . . ?
F6 C67 C66 120.0(5) . . ?
C68 C67 C66 124.3(6) . . ?
F7 C68 C67 120.2(6) . . ?
F7 C68 C69 119.3(6) . . ?
C67 C68 C69 120.5(6) . . ?
F8 C69 C70 121.5(7) . . ?
F8 C69 C68 120.3(7) . . ?
C70 C69 C68 118.2(6) . . ?
F9 C70 C69 119.2(6) . . ?
F9 C70 C71 120.7(6) . . ?
C69 C70 C71 120.1(6) . . ?
F10 C71 C70 116.1(5) . . ?
F10 C71 C66 119.3(5) . . ?
C70 C71 C66 124.5(6) . . ?
C77 C72 C73 113.9(5) . . ?
C77 C72 B1 127.7(5) . . ?
C73 C72 B1 117.9(5) . . ?
F16 C73 C74 116.5(5) . . ?
F16 C73 C72 119.6(5) . . ?
C74 C73 C72 123.8(6) . . ?
F17 C74 C75 119.8(6) . . ?
F17 C74 C73 121.3(6) . . ?
C75 C74 C73 118.8(6) . . ?
F18 C75 C76 119.0(7) . . ?
F18 C75 C74 120.4(6) . . ?
C76 C75 C74 120.5(6) . . ?
F19 C76 C75 120.2(6) . . ?
F19 C76 C77 121.1(6) . . ?
C75 C76 C77 118.7(6) . . ?
F20 C77 C72 121.2(5) . . ?
F20 C77 C76 114.6(5) . . ?
C72 C77 C76 124.2(6) . . ?
C79 C78 C83 112.2(5) . . ?
C79 C78 B1 120.2(5) . . ?
C83 C78 B1 127.3(5) . . ?
F15 C79 C78 118.7(5) . . ?
F15 C79 C80 115.9(5) . . ?
C78 C79 C80 125.4(5) . . ?
F14 C80 C81 120.3(5) . . ?
F14 C80 C79 120.4(6) . . ?
C81 C80 C79 119.3(5) . . ?
F13 C81 C80 121.2(6) . . ?
F13 C81 C82 120.2(6) . . ?
C80 C81 C82 118.6(5) . . ?
F12 C82 C83 120.5(5) . . ?
F12 C82 C81 119.7(5) . . ?
C83 C82 C81 119.8(5) . . ?
F11 C83 C82 114.9(5) . . ?
F11 C83 C78 120.4(5) . . ?
C82 C83 C78 124.7(5) . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 120.0 . . ?
C86 C85 C84 132.9(10) . . ?
C90 C85 C84 105.6(10) . . ?
C87 C86 C85 120.0 . . ?
C86 C87 C88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C89 C90 C85 120.0 . . ?
C95 C91 C94 113(4) 3_776 3_776 ?
C95 C91 C97 71(3) 3_776 . ?
C94 C91 C97 42.7(15) 3_776 . ?
C95 C91 C92 13(3) 3_776 . ?
C94 C91 C92 101.2(16) 3_776 . ?
C97 C91 C92 58.7(6) . . ?
C95 C91 C96 13(2) 3_776 3_776 ?
C94 C91 C96 100.6(19) 3_776 3_776 ?
C97 C91 C96 58.4(12) . 3_776 ?
C92 C91 C96 4.4(16) . 3_776 ?
C96 C92 C95 159(8) 3_776 3_776 ?
C96 C92 C93 13(5) 3_776 . ?
C95 C92 C93 172(4) 3_776 . ?
C96 C92 C97 123(4) 3_776 . ?
C95 C92 C97 63(4) 3_776 . ?
C93 C92 C97 120.0 . . ?
C96 C92 C91 163(6) 3_776 . ?
C95 C92 C91 9(3) 3_776 . ?
C93 C92 C91 172.4(13) . . ?
C97 C92 C91 53.6(12) . . ?
C96 C92 C97 48(3) 3_776 3_776 ?
C95 C92 C97 137(4) 3_776 3_776 ?
C93 C92 C97 44.3(11) . 3_776 ?
C97 C92 C97 75.9(11) . 3_776 ?
C91 C92 C97 128.8(17) . 3_776 ?
C96 C92 C94 144(6) 3_776 3_776 ?
C95 C92 C94 39(2) 3_776 3_776 ?
C93 C92 C94 143.3(19) . 3_776 ?
C97 C92 C94 23.7(19) . 3_776 ?
C91 C92 C94 30.0(11) . 3_776 ?
C97 C92 C94 99(2) 3_776 3_776 ?
C96 C93 C97 83(2) 3_776 3_776 ?
C96 C93 C94 122(2) 3_776 . ?
C97 C93 C94 39.4(13) 3_776 . ?
C96 C93 C92 8(3) 3_776 . ?
C97 C93 C92 81.0(13) 3_776 . ?
C94 C93 C92 120.0 . . ?
C97 C94 C91 88(3) 3_776 3_776 ?
C97 C94 C93 58(3) 3_776 . ?
C91 C94 C93 145.3(16) 3_776 . ?
C97 C94 C95 63(3) 3_776 . ?
C91 C94 C95 25.3(16) 3_776 . ?
C93 C94 C95 120.0 . . ?
C97 C94 C92 39(2) 3_776 3_776 ?
C91 C94 C92 48.8(11) 3_776 3_776 ?
C93 C94 C92 96.5(11) . 3_776 ?
C95 C94 C92 23.7(11) . 3_776 ?
C97 C94 C96 36(2) 3_776 3_776 ?
C91 C94 C96 123.4(18) 3_776 3_776 ?
C93 C94 C96 22.0(11) . 3_776 ?
C95 C94 C96 98.2(11) . 3_776 ?
C92 C94 C96 74.6(9) 3_776 3_776 ?
C91 C95 C92 158(5) 3_776 3_776 ?
C91 C95 C97 80(3) 3_776 3_776 ?
C92 C95 C97 79(3) 3_776 3_776 ?
C91 C95 C94 41(3) 3_776 . ?
C92 C95 C94 117(2) 3_776 . ?
C97 C95 C94 38.8(12) 3_776 . ?
C91 C95 C96 161(3) 3_776 . ?
C92 C95 C96 8(3) 3_776 . ?
C97 C95 C96 81.5(12) 3_776 . ?
C94 C95 C96 120.0 . . ?
C92 C96 C93 159(8) 3_776 3_776 ?
C92 C96 C97 115(4) 3_776 . ?
C93 C96 C97 58(4) 3_776 . ?
C92 C96 C95 13(5) 3_776 . ?
C93 C96 C95 172(4) 3_776 . ?
C97 C96 C95 120.0 . . ?
C92 C96 C97 42(3) 3_776 3_776 ?
C93 C96 C97 131(4) 3_776 3_776 ?
C97 C96 C97 74.2(12) . 3_776 ?
C95 C96 C97 46.0(12) . 3_776 ?
C92 C96 C94 135(6) 3_776 3_776 ?
C93 C96 C94 36(2) 3_776 3_776 ?
C97 C96 C94 22.0(16) . 3_776 ?
C95 C96 C94 141.7(16) . 3_776 ?
C97 C96 C94 96(2) 3_776 3_776 ?
C92 C96 C91 13(4) 3_776 3_776 ?
C93 C96 C91 169(4) 3_776 3_776 ?
C97 C96 C91 114.1(8) . 3_776 ?
C95 C96 C91 5.9(8) . 3_776 ?
C97 C96 C91 40.1(7) 3_776 3_776 ?
C94 C96 C91 135.8(18) 3_776 3_776 ?
C94 C97 C93 83(3) 3_776 3_776 ?
C94 C97 C95 79(4) 3_776 3_776 ?
C93 C97 C95 159(3) 3_776 3_776 ?
C94 C97 C91 50(4) 3_776 . ?
C93 C97 C91 132(2) 3_776 . ?
C95 C97 C91 29.0(14) 3_776 . ?
C94 C97 C96 122(5) 3_776 . ?
C93 C97 C96 39(3) 3_776 . ?
C95 C97 C96 158(2) 3_776 . ?
C91 C97 C96 171.1(13) . . ?
C94 C97 C92 117(5) 3_776 . ?
C93 C97 C92 158(3) 3_776 . ?
C95 C97 C92 39(2) 3_776 . ?
C91 C97 C92 67.7(12) . . ?
C96 C97 C92 120.0 . . ?
C94 C97 C92 137(5) 3_776 3_776 ?
C93 C97 C92 55(3) 3_776 3_776 ?
C95 C97 C92 142(3) 3_776 3_776 ?
C91 C97 C92 168(2) . 3_776 ?
C96 C97 C92 16.4(11) . 3_776 ?
C92 C97 C92 104.1(10) . 3_776 ?
C94 C97 C96 131(5) 3_776 3_776 ?
C93 C97 C96 144(3) 3_776 3_776 ?
C95 C97 C96 52.5(15) 3_776 3_776 ?
C91 C97 C96 81.5(16) . 3_776 ?
C96 C97 C96 105.8(13) . 3_776 ?
C92 C97 C96 14.7(13) . 3_776 ?
C92 C97 C96 89.7(15) 3_776 3_776 ?
C94 C97 C97 168(5) 3_776 3_776 ?
C93 C97 C97 100(3) 3_776 3_776 ?
C95 C97 C97 97(2) 3_776 3_776 ?
C91 C97 C97 126.0(18) . 3_776 ?
C96 C97 C97 61.1(12) . 3_776 ?
C92 C97 C97 59.0(12) . 3_776 ?
C92 C97 C97 45.1(9) 3_776 3_776 ?
C96 C97 C97 44.6(6) 3_776 3_776 ?

_refine_diff_density_max         1.142
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-2

