#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:36:15 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/99/7049940.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7049940
loop_
_publ_author_name
'Yao, Tu'
'Xu, Pengfei'
'Xu, Xin'
_publ_section_title
;
 Scandium complexes containing β-diketiminato ligands with pendant
 phosphanyl groups: competition between Sc/γ-C [4 + 2] cycloaddition and
 Sc/P frustrated Lewis pair reactions.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7743
_journal_page_last               7754
_journal_paper_doi               10.1039/c9dt01035a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C181 H147 B2 F40 N4 O6 P2 Sc2'
_chemical_formula_weight         3407.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-03-07 deposited with the CCDC.    2019-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.834(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6536(13)
_cell_length_b                   21.5307(15)
_cell_length_c                   22.7521(16)
_cell_measurement_reflns_used    7784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4100
_cell_measurement_theta_min      3.0340
_cell_volume                     8567.2(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51374
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.068
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24200
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       bolck
_exptl_crystal_F_000             3502
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         15073
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1492P)²+8.4611P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2522
_refine_ls_wR_factor_ref         0.3062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8268
_reflns_number_total             15073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01035a2.cif
_cod_data_source_block           g190109i
_cod_depositor_comments
'Adding full bibliography for 7049936--7049940.cif.'
_cod_database_code               7049940
_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.
;
_shelxl_version_number           2013-2
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'
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
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'
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
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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
