#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:04:26 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717415.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_7717415
loop_
_publ_author_name
'Guan, Yiwen'
'Xu, Xian'
'Xu, Xin'
_publ_section_title
;
 Reactions of a geminal Sc/P Lewis pair with pyridotetrazole and beyond.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              222
_journal_page_last               230
_journal_paper_doi               10.1039/d4dt02838d
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C54 H76 N4 O2 P Sc, 0.5(C7 H8)'
_chemical_formula_sum            'C57.5 H80 N4 O2 P Sc'
_chemical_formula_weight         935.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-09 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                92.103(2)
_cell_angle_beta                 103.575(2)
_cell_angle_gamma                116.889(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2256(5)
_cell_length_b                   12.2433(6)
_cell_length_c                   22.3628(9)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      52.79
_cell_measurement_theta_min      3.57
_cell_volume                     2628.2(2)
_computing_cell_refinement       'SAINT V8.40B (2016)'
_computing_data_reduction        'SAINT V8.40B (2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51906
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.115
_diffrn_reflns_theta_min         3.570
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1282 before and 0.0774 after correction.
The Ratio of minimum to maximum transmission is 0.8074.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9651
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0783P)²+1.0568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6064
_reflns_number_total             9651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02838d2.cif
_cod_data_source_block           Complex_7b_0m_a
_cod_depositor_comments
'Adding full bibliography for 7717412--7717419.cif.'
_cod_original_formula_sum        'C57.50 H80 N4 O2 P Sc'
_cod_database_code               7717415
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1A-C1B
 1.51 with sigma of 0.02
 C1B-C1C = C1B-C1G = C1D-C1E
 1.39 with sigma of 0.02
 C1C-C1D = C1E-C1F = C1F-C1G
 1.38 with sigma of 0.02
 C1A-C1C = C1A-C1G
 2.52 with sigma of 0.04
 C1B-C1D
 2.42 with sigma of 0.04
 C1B-C1F
 2.41 with sigma of 0.04
 C1C-C1E
 2.39 with sigma of 0.04
 C1D-C1F = C1E-C1G
 2.4 with sigma of 0.04
 C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1G \\sim C1G-C1B
 with sigma of 0.02
 C1B-C1F \\sim C1B-C1D \\sim C1G-C1E \\sim C1C-C1G \\sim C1D-C1F \\sim C1C-C1E
 with sigma of 0.04
 C1A-C1G \\sim C1A-C1C
 with sigma of 0.04
3. Restrained planarity
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) C1C(0.5) H1C(0.5)
 C1D(0.5) H1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5) C1G(0.5) H1G(0.5)
7.a Ternary CH refined with riding coordinates:
 C49(H49), C51(H51), C53(H53)
7.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B), C52(H52A,
 H52B), C54(H54A,H54B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C1A(H1AA,H1AB,H1AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.39621(6) 0.69640(6) 0.20331(3) 0.0253(2) Uani 1 1 d . . . . .
P1 P 0.42140(9) 0.47131(8) 0.20780(4) 0.0270(2) Uani 1 1 d . . . . .
O1 O 0.2397(2) 0.71976(19) 0.20755(9) 0.0255(5) Uani 1 1 d . . . . .
O2 O 0.5329(2) 0.8308(2) 0.17627(9) 0.0289(5) Uani 1 1 d . . . . .
N1 N 0.3215(3) 0.5058(2) 0.15723(11) 0.0263(6) Uani 1 1 d . . . . .
N2 N 0.4970(3) 0.6028(2) 0.25695(11) 0.0280(7) Uani 1 1 d . . . . .
N3 N 0.5780(3) 0.5997(2) 0.31383(12) 0.0301(7) Uani 1 1 d . . . . .
N4 N 0.6364(3) 0.7006(3) 0.35012(12) 0.0335(7) Uani 1 1 d . . . . .
C1 C 0.6329(3) 0.9443(3) 0.17271(14) 0.0259(8) Uani 1 1 d . . . . .
C2 C 0.6739(3) 0.9641(3) 0.11683(14) 0.0280(8) Uani 1 1 d . . . . .
C3 C 0.7747(3) 1.0812(3) 0.11354(16) 0.0332(8) Uani 1 1 d . . . . .
H3 H 0.802248 1.095134 0.076269 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8366(4) 1.1784(3) 0.16296(16) 0.0357(9) Uani 1 1 d . . . . .
H4 H 0.904762 1.258202 0.159621 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7975(3) 1.1572(3) 0.21676(15) 0.0324(8) Uani 1 1 d . . . . .
H5 H 0.841460 1.223875 0.250769 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6968(3) 1.0429(3) 0.22417(14) 0.0266(8) Uani 1 1 d . . . . .
C7 C 0.6723(3) 1.0377(3) 0.28941(15) 0.0298(8) Uani 1 1 d . . . . .
C8 C 0.6447(4) 1.1454(3) 0.30689(16) 0.0412(9) Uani 1 1 d . . . . .
H8A H 0.565831 1.140876 0.274602 0.062 Uiso 1 1 calc R U . . .
H8B H 0.727627 1.224735 0.310192 0.062 Uiso 1 1 calc R U . . .
H8C H 0.622953 1.139059 0.347000 0.062 Uiso 1 1 calc R U . . .
C9 C 0.8058(4) 1.0538(4) 0.33677(15) 0.0402(9) Uani 1 1 d . . . . .
H9A H 0.884857 1.132281 0.335053 0.060 Uiso 1 1 calc R U . . .
H9B H 0.823097 0.984708 0.326502 0.060 Uiso 1 1 calc R U . . .
H9C H 0.794229 1.054508 0.378852 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5510(3) 0.9201(3) 0.29793(15) 0.0337(9) Uani 1 1 d . . . . .
H10A H 0.464736 0.904892 0.267174 0.051 Uiso 1 1 calc R U . . .
H10B H 0.542152 0.930567 0.340060 0.051 Uiso 1 1 calc R U . . .
H10C H 0.568225 0.849322 0.292034 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6106(3) 0.8585(3) 0.06101(15) 0.0311(8) Uani 1 1 d . . . . .
C12 C 0.6753(4) 0.9004(3) 0.00740(16) 0.0399(9) Uani 1 1 d . . . . .
H12A H 0.775954 0.930462 0.022225 0.060 Uiso 1 1 calc R U . . .
H12B H 0.657691 0.967363 -0.007641 0.060 Uiso 1 1 calc R U . . .
H12C H 0.633774 0.830165 -0.026695 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6394(4) 0.7521(3) 0.08074(16) 0.0362(9) Uani 1 1 d . . . . .
H13A H 0.593773 0.717632 0.112966 0.054 Uiso 1 1 calc R U . . .
H13B H 0.740037 0.783636 0.097335 0.054 Uiso 1 1 calc R U . . .
H13C H 0.602915 0.687016 0.044510 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4529(3) 0.8139(3) 0.03498(15) 0.0375(9) Uani 1 1 d . . . . .
H14A H 0.438598 0.881660 0.018745 0.056 Uiso 1 1 calc R U . . .
H14B H 0.407993 0.788808 0.068385 0.056 Uiso 1 1 calc R U . . .
H14C H 0.412174 0.743069 0.001308 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1505(3) 0.7523(3) 0.22543(14) 0.0259(8) Uani 1 1 d . . . . .
C16 C 0.1098(3) 0.8340(3) 0.19366(15) 0.0285(8) Uani 1 1 d . . . . .
C17 C 0.0198(3) 0.8654(3) 0.21399(16) 0.0337(8) Uani 1 1 d . . . . .
H17 H -0.009794 0.918510 0.192776 0.040 Uiso 1 1 calc R U . . .
C18 C -0.0281(4) 0.8209(3) 0.26469(16) 0.0373(9) Uani 1 1 d . . . . .
H18 H -0.086782 0.845996 0.278868 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0101(4) 0.7410(3) 0.29384(16) 0.0345(9) Uani 1 1 d . . . . .
H19 H -0.025392 0.709212 0.327586 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0989(3) 0.7041(3) 0.27618(14) 0.0275(8) Uani 1 1 d . . . . .
C21 C 0.1588(3) 0.8869(3) 0.13743(15) 0.0299(8) Uani 1 1 d . . . . .
C22 C 0.0948(4) 0.9684(3) 0.11040(17) 0.0423(10) Uani 1 1 d . . . . .
H22A H 0.124561 1.040027 0.142025 0.063 Uiso 1 1 calc R U . . .
H22B H -0.006922 0.919668 0.098086 0.063 Uiso 1 1 calc R U . . .
H22C H 0.126092 0.997290 0.073839 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1144(4) 0.7805(3) 0.08466(15) 0.0388(9) Uani 1 1 d . . . . .
H23A H 0.012582 0.732129 0.071016 0.058 Uiso 1 1 calc R U . . .
H23B H 0.153998 0.726560 0.099846 0.058 Uiso 1 1 calc R U . . .
H23C H 0.148211 0.814916 0.049492 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3170(3) 0.9697(3) 0.15665(15) 0.0348(9) Uani 1 1 d . . . . .
H24A H 0.362855 0.919291 0.169670 0.052 Uiso 1 1 calc R U . . .
H24B H 0.343635 1.034902 0.191394 0.052 Uiso 1 1 calc R U . . .
H24C H 0.345596 1.007672 0.121187 0.052 Uiso 1 1 calc R U . . .
C25 C 0.1303(3) 0.6075(3) 0.30914(15) 0.0308(8) Uani 1 1 d . . . . .
C26 C 0.0776(4) 0.4908(3) 0.26123(16) 0.0361(9) Uani 1 1 d . . . . .
H26A H 0.129086 0.512018 0.229883 0.054 Uiso 1 1 calc R U . . .
H26B H -0.021847 0.458586 0.240782 0.054 Uiso 1 1 calc R U . . .
H26C H 0.092105 0.427374 0.282509 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2858(4) 0.6604(3) 0.34238(16) 0.0396(9) Uani 1 1 d . . . . .
H27A H 0.316175 0.733065 0.373469 0.059 Uiso 1 1 calc R U . . .
H27B H 0.338988 0.684820 0.311770 0.059 Uiso 1 1 calc R U . . .
H27C H 0.301486 0.597001 0.363138 0.059 Uiso 1 1 calc R U . . .
C28 C 0.0541(4) 0.5642(4) 0.35884(17) 0.0435(10) Uani 1 1 d . . . . .
H28A H -0.046417 0.528501 0.339678 0.065 Uiso 1 1 calc R U . . .
H28B H 0.085229 0.635020 0.391251 0.065 Uiso 1 1 calc R U . . .
H28C H 0.074413 0.501146 0.377524 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2345(3) 0.4346(3) 0.09291(14) 0.0305(8) Uani 1 1 d . . . . .
C30 C 0.1199(4) 0.4698(4) 0.07371(19) 0.0624(14) Uani 1 1 d . . . . .
H30A H 0.160856 0.559133 0.072744 0.094 Uiso 1 1 calc R U . . .
H30B H 0.065044 0.449086 0.103756 0.094 Uiso 1 1 calc R U . . .
H30C H 0.059388 0.423899 0.032159 0.094 Uiso 1 1 calc R U . . .
C31 C 0.3244(4) 0.4692(4) 0.04759(16) 0.0536(11) Uani 1 1 d . . . . .
H31A H 0.399714 0.447970 0.061377 0.080 Uiso 1 1 calc R U . . .
H31B H 0.364151 0.558587 0.046730 0.080 Uiso 1 1 calc R U . . .
H31C H 0.266766 0.423274 0.005696 0.080 Uiso 1 1 calc R U . . .
C32 C 0.1691(4) 0.2938(3) 0.08927(15) 0.0413(10) Uani 1 1 d . . . . .
H32A H 0.102190 0.266627 0.113905 0.062 Uiso 1 1 calc R U . . .
H32B H 0.242133 0.270966 0.105855 0.062 Uiso 1 1 calc R U . . .
H32C H 0.121077 0.253614 0.045703 0.062 Uiso 1 1 calc R U . . .
C33 C 0.5483(3) 0.4465(3) 0.18172(14) 0.0267(8) Uani 1 1 d . . . . .
C34 C 0.6700(3) 0.5488(3) 0.17908(15) 0.0326(8) Uani 1 1 d . . . . .
H34 H 0.688224 0.629808 0.194427 0.039 Uiso 1 1 calc R U . . .
C35 C 0.7646(4) 0.5340(4) 0.15441(16) 0.0377(9) Uani 1 1 d . . . . .
H35 H 0.847464 0.604588 0.152931 0.045 Uiso 1 1 calc R U . . .
C36 C 0.7388(4) 0.4166(3) 0.13190(16) 0.0370(9) Uani 1 1 d . . . . .
H36 H 0.802710 0.406647 0.113872 0.044 Uiso 1 1 calc R U . . .
C37 C 0.6206(4) 0.3136(3) 0.13551(15) 0.0355(9) Uani 1 1 d . . . . .
H37 H 0.605015 0.232891 0.121317 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5246(3) 0.3274(3) 0.15973(14) 0.0302(8) Uani 1 1 d . . . . .
H38 H 0.442599 0.256240 0.161484 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3425(3) 0.3413(3) 0.24650(14) 0.0269(8) Uani 1 1 d . . . . .
C40 C 0.4269(4) 0.3023(3) 0.28597(15) 0.0308(8) Uani 1 1 d . . . . .
H40 H 0.524179 0.341914 0.290711 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3692(4) 0.2061(3) 0.31823(15) 0.0366(9) Uani 1 1 d . . . . .
H41 H 0.427271 0.180496 0.345286 0.044 Uiso 1 1 calc R U . . .
C42 C 0.2274(4) 0.1471(3) 0.31121(15) 0.0372(9) Uani 1 1 d . . . . .
H42 H 0.188346 0.080623 0.333153 0.045 Uiso 1 1 calc R U . . .
C43 C 0.1428(4) 0.1844(3) 0.27251(15) 0.0348(9) Uani 1 1 d . . . . .
H43 H 0.045333 0.143449 0.267283 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2013(4) 0.2824(3) 0.24124(15) 0.0316(8) Uani 1 1 d . . . . .
H44 H 0.143166 0.309744 0.215618 0.038 Uiso 1 1 calc R U . . .
C45 C 0.7141(3) 0.6951(3) 0.41261(14) 0.0298(8) Uani 1 1 d . . . . .
C46 C 0.8573(3) 0.8108(3) 0.43051(14) 0.0341(9) Uani 1 1 d . . . . .
H46A H 0.845742 0.885993 0.426537 0.041 Uiso 1 1 calc R U . . .
H46B H 0.910970 0.806776 0.401929 0.041 Uiso 1 1 calc R U . . .
C47 C 0.6326(4) 0.7041(4) 0.45698(15) 0.0388(9) Uani 1 1 d . . . . .
H47A H 0.539496 0.630094 0.445921 0.047 Uiso 1 1 calc R U . . .
H47B H 0.619682 0.778601 0.453014 0.047 Uiso 1 1 calc R U . . .
C48 C 0.7318(4) 0.5796(3) 0.41839(15) 0.0401(9) Uani 1 1 d . . . . .
H48A H 0.782748 0.572386 0.389142 0.048 Uiso 1 1 calc R U . . .
H48B H 0.639251 0.504877 0.407357 0.048 Uiso 1 1 calc R U . . .
C49 C 0.9367(4) 0.8187(3) 0.49800(15) 0.0382(9) Uani 1 1 d . . . . .
H49 H 1.030049 0.894288 0.509424 0.046 Uiso 1 1 calc R U . . .
C50 C 0.8543(4) 0.8267(3) 0.54140(15) 0.0395(9) Uani 1 1 d . . . . .
H50A H 0.905462 0.833038 0.585057 0.047 Uiso 1 1 calc R U . . .
H50B H 0.842836 0.901978 0.537935 0.047 Uiso 1 1 calc R U . . .
C51 C 0.7125(4) 0.7125(4) 0.52456(15) 0.0429(10) Uani 1 1 d . . . . .
H51 H 0.659059 0.718158 0.553468 0.051 Uiso 1 1 calc R U . . .
C52 C 0.7298(4) 0.5957(4) 0.52982(17) 0.0485(11) Uani 1 1 d . . . . .
H52A H 0.637164 0.521112 0.518594 0.058 Uiso 1 1 calc R U . . .
H52B H 0.779260 0.598899 0.573325 0.058 Uiso 1 1 calc R U . . .
C53 C 0.8132(4) 0.5876(4) 0.48576(16) 0.0419(10) Uani 1 1 d . . . . .
H53 H 0.825463 0.511935 0.489433 0.050 Uiso 1 1 calc R U . . .
C54 C 0.9553(4) 0.7033(4) 0.50335(16) 0.0416(10) Uani 1 1 d . . . . .
H54A H 1.007246 0.708060 0.546629 0.050 Uiso 1 1 calc R U . . .
H54B H 1.009777 0.698757 0.475252 0.050 Uiso 1 1 calc R U . . .
C1A C 0.3591(9) 0.7551(8) 0.5206(4) 0.059(2) Uani 0.5 1 d D U P A -1
H1AA H 0.274341 0.743989 0.530608 0.088 Uiso 0.5 1 calc R U P A -1
H1AB H 0.415671 0.735923 0.554657 0.088 Uiso 0.5 1 calc R U P A -1
H1AC H 0.333940 0.699276 0.481942 0.088 Uiso 0.5 1 calc R U P A -1
C1B C 0.4407(17) 0.8866(14) 0.5121(9) 0.046(3) Uani 0.5 1 d D U P A -1
C1C C 0.373(2) 0.9464(18) 0.4793(13) 0.068(5) Uani 0.5 1 d D U P A -1
H1C H 0.274071 0.904117 0.462961 0.082 Uiso 0.5 1 calc R U P A -1
C1D C 0.448(2) 1.066(2) 0.4707(14) 0.077(7) Uani 0.5 1 d D U P A -1
H1D H 0.399402 1.107280 0.450365 0.092 Uiso 0.5 1 calc R U P A -1
C1E C 0.592(2) 1.1293(18) 0.4905(11) 0.077(6) Uani 0.5 1 d D U P A -1
H1E H 0.642873 1.207483 0.478940 0.093 Uiso 0.5 1 calc R U P A -1
C1F C 0.659(2) 1.0749(18) 0.5278(14) 0.066(5) Uani 0.5 1 d D U P A -1
H1F H 0.757014 1.119026 0.546386 0.079 Uiso 0.5 1 calc R U P A -1
C1G C 0.5821(18) 0.9556(17) 0.5376(13) 0.044(4) Uani 0.5 1 d D U P A -1
H1G H 0.629417 0.919026 0.563273 0.053 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3700 1.2039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 P1 128.29(7) . . ?
O1 Sc1 N1 109.62(9) . . ?
O1 Sc1 N2 132.24(10) . . ?
O2 Sc1 P1 117.11(7) . . ?
O2 Sc1 O1 113.30(9) . . ?
O2 Sc1 N1 118.31(10) . . ?
O2 Sc1 N2 108.24(10) . . ?
N1 Sc1 P1 33.33(7) . . ?
N2 Sc1 P1 34.26(7) . . ?
N2 Sc1 N1 67.55(9) . . ?
N1 P1 Sc1 48.91(9) . . ?
N1 P1 N2 96.41(13) . . ?
N1 P1 C33 116.10(14) . . ?
N1 P1 C39 118.51(14) . . ?
N2 P1 Sc1 47.56(9) . . ?
N2 P1 C33 110.69(14) . . ?
N2 P1 C39 110.44(14) . . ?
C33 P1 Sc1 124.39(11) . . ?
C33 P1 C39 104.54(15) . . ?
C39 P1 Sc1 130.31(11) . . ?
C15 O1 Sc1 165.28(19) . . ?
C1 O2 Sc1 163.3(2) . . ?
P1 N1 Sc1 97.76(11) . . ?
C29 N1 Sc1 133.9(2) . . ?
C29 N1 P1 126.8(2) . . ?
P1 N2 Sc1 98.17(12) . . ?
N3 N2 Sc1 148.0(2) . . ?
N3 N2 P1 113.1(2) . . ?
N4 N3 N2 112.3(3) . . ?
N3 N4 C45 112.6(3) . . ?
O2 C1 C2 119.3(3) . . ?
O2 C1 C6 120.7(3) . . ?
C2 C1 C6 120.1(3) . . ?
C1 C2 C11 121.6(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C11 119.8(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.3(3) . . ?
C6 C5 H5 118.3 . . ?
C1 C6 C7 127.6(3) . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C7 115.0(3) . . ?
C8 C7 C6 109.3(3) . . ?
C9 C7 C6 108.0(3) . . ?
C9 C7 C8 108.9(3) . . ?
C10 C7 C6 117.3(3) . . ?
C10 C7 C8 105.8(3) . . ?
C10 C7 C9 107.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C14 109.9(3) . . ?
C12 C11 C2 112.1(3) . . ?
C12 C11 C13 106.3(3) . . ?
C12 C11 C14 107.0(3) . . ?
C13 C11 C2 109.9(3) . . ?
C13 C11 C14 111.6(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 C16 120.3(3) . . ?
O1 C15 C20 119.3(3) . . ?
C20 C15 C16 120.4(3) . . ?
C15 C16 C21 123.1(3) . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 C21 118.8(3) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.7(3) . . ?
C20 C19 H19 118.6 . . ?
C15 C20 C25 122.7(3) . . ?
C19 C20 C15 117.7(3) . . ?
C19 C20 C25 119.4(3) . . ?
C22 C21 C16 112.4(3) . . ?
C22 C21 C23 106.8(3) . . ?
C23 C21 C16 110.0(3) . . ?
C24 C21 C16 110.5(3) . . ?
C24 C21 C22 106.4(3) . . ?
C24 C21 C23 110.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C20 109.3(3) . . ?
C27 C25 C20 111.8(3) . . ?
C27 C25 C26 111.0(3) . . ?
C28 C25 C20 112.2(3) . . ?
C28 C25 C26 106.0(3) . . ?
C28 C25 C27 106.4(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 106.9(3) . . ?
N1 C29 C31 109.9(3) . . ?
N1 C29 C32 113.8(3) . . ?
C30 C29 C31 110.5(3) . . ?
C30 C29 C32 108.9(3) . . ?
C32 C29 C31 106.9(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P1 119.1(3) . . ?
C34 C33 C38 118.6(3) . . ?
C38 C33 P1 122.2(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
C40 C39 P1 119.3(3) . . ?
C44 C39 P1 122.2(3) . . ?
C44 C39 C40 118.3(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C39 C44 C43 121.5(3) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
N4 C45 C46 107.2(3) . . ?
N4 C45 C47 105.4(3) . . ?
N4 C45 C48 116.1(3) . . ?
C47 C45 C46 108.7(3) . . ?
C48 C45 C46 109.7(3) . . ?
C48 C45 C47 109.4(3) . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C45 C46 C49 109.8(3) . . ?
H46A C46 H46B 108.2 . . ?
C49 C46 H46A 109.7 . . ?
C49 C46 H46B 109.7 . . ?
C45 C47 H47A 109.7 . . ?
C45 C47 H47B 109.7 . . ?
C45 C47 C51 109.7(3) . . ?
H47A C47 H47B 108.2 . . ?
C51 C47 H47A 109.7 . . ?
C51 C47 H47B 109.7 . . ?
C45 C48 H48A 109.7 . . ?
C45 C48 H48B 109.7 . . ?
C45 C48 C53 109.8(3) . . ?
H48A C48 H48B 108.2 . . ?
C53 C48 H48A 109.7 . . ?
C53 C48 H48B 109.7 . . ?
C46 C49 H49 109.5 . . ?
C50 C49 C46 109.2(3) . . ?
C50 C49 H49 109.5 . . ?
C50 C49 C54 109.9(3) . . ?
C54 C49 C46 109.2(3) . . ?
C54 C49 H49 109.5 . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 C49 110.0(3) . . ?
C51 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
C47 C51 H51 109.6 . . ?
C50 C51 C47 109.4(3) . . ?
C50 C51 H51 109.6 . . ?
C50 C51 C52 109.8(3) . . ?
C52 C51 C47 108.9(3) . . ?
C52 C51 H51 109.6 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
C51 C52 C53 109.5(3) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
C48 C53 H53 109.7 . . ?
C52 C53 C48 108.4(3) . . ?
C52 C53 H53 109.7 . . ?
C54 C53 C48 110.0(3) . . ?
C54 C53 C52 109.2(3) . . ?
C54 C53 H53 109.7 . . ?
C49 C54 C53 109.7(3) . . ?
C49 C54 H54A 109.7 . . ?
C49 C54 H54B 109.7 . . ?
C53 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1C C1B C1A 120.0(10) . . ?
C1G C1B C1A 123.1(10) . . ?
C1G C1B C1C 116.9(9) . . ?
C1B C1C H1C 120.0 . . ?
C1D C1C C1B 119.9(10) . . ?
C1D C1C H1C 120.0 . . ?
C1C C1D H1D 118.9 . . ?
C1C C1D C1E 122.2(11) . . ?
C1E C1D H1D 118.9 . . ?
C1D C1E H1E 121.1 . . ?
C1F C1E C1D 117.8(10) . . ?
C1F C1E H1E 121.1 . . ?
C1E C1F H1F 120.5 . . ?
C1G C1F C1E 118.9(10) . . ?
C1G C1F H1F 120.5 . . ?
C1B C1G C1F 123.5(9) . . ?
C1B C1G H1G 118.2 . . ?
C1F C1G H1G 118.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 P1 2.8978(11) . ?
Sc1 O1 1.925(2) . ?
Sc1 O2 1.911(2) . ?
Sc1 N1 2.204(3) . ?
Sc1 N2 2.161(3) . ?
P1 N1 1.607(3) . ?
P1 N2 1.648(3) . ?
P1 C33 1.797(3) . ?
P1 C39 1.804(3) . ?
O1 C15 1.363(4) . ?
O2 C1 1.355(4) . ?
N1 C29 1.504(4) . ?
N2 N3 1.392(3) . ?
N3 N4 1.248(3) . ?
N4 C45 1.485(4) . ?
C1 C2 1.422(4) . ?
C1 C6 1.423(4) . ?
C2 C3 1.386(5) . ?
C2 C11 1.539(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(5) . ?
C6 C7 1.545(4) . ?
C7 C8 1.543(5) . ?
C7 C9 1.542(4) . ?
C7 C10 1.527(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.531(4) . ?
C11 C13 1.534(5) . ?
C11 C14 1.546(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.424(5) . ?
C15 C20 1.421(4) . ?
C16 C17 1.388(5) . ?
C16 C21 1.538(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(5) . ?
C20 C25 1.544(5) . ?
C21 C22 1.537(5) . ?
C21 C23 1.537(4) . ?
C21 C24 1.532(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.538(5) . ?
C25 C27 1.533(5) . ?
C25 C28 1.526(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.510(5) . ?
C29 C31 1.533(5) . ?
C29 C32 1.527(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.390(4) . ?
C33 C38 1.406(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(4) . ?
C39 C44 1.386(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.532(4) . ?
C45 C47 1.531(5) . ?
C45 C48 1.520(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C49 1.537(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C51 1.539(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C53 1.542(5) . ?
C49 H49 1.0000 . ?
C49 C50 1.518(5) . ?
C49 C54 1.523(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.515(5) . ?
C51 H51 1.0000 . ?
C51 C52 1.532(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.538(5) . ?
C53 H53 1.0000 . ?
C53 C54 1.526(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.495(14) . ?
C1B C1C 1.393(9) . ?
C1B C1G 1.373(9) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.371(10) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.386(10) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.382(10) . ?
C1F H1F 0.9500 . ?
C1F C1G 1.378(9) . ?
C1G H1G 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sc1 P1 N1 C29 167.3(3) . . . . ?
Sc1 P1 N2 N3 172.8(3) . . . . ?
Sc1 P1 C33 C34 23.1(3) . . . . ?
Sc1 P1 C33 C38 -152.4(2) . . . . ?
Sc1 P1 C39 C40 -127.6(2) . . . . ?
Sc1 P1 C39 C44 48.8(3) . . . . ?
Sc1 O1 C15 C16 115.5(7) . . . . ?
Sc1 O1 C15 C20 -64.3(9) . . . . ?
Sc1 O2 C1 C2 -171.3(5) . . . . ?
Sc1 O2 C1 C6 8.9(9) . . . . ?
Sc1 N1 C29 C30 -39.8(4) . . . . ?
Sc1 N1 C29 C31 80.2(4) . . . . ?
Sc1 N1 C29 C32 -160.0(2) . . . . ?
Sc1 N2 N3 N4 -14.6(5) . . . . ?
P1 N1 C29 C30 157.8(3) . . . . ?
P1 N1 C29 C31 -82.2(3) . . . . ?
P1 N1 C29 C32 37.6(4) . . . . ?
P1 N2 N3 N4 178.8(2) . . . . ?
P1 C33 C34 C35 -174.5(3) . . . . ?
P1 C33 C38 C37 174.9(2) . . . . ?
P1 C39 C40 C41 177.2(2) . . . . ?
P1 C39 C44 C43 -178.4(2) . . . . ?
O1 C15 C16 C17 -179.4(3) . . . . ?
O1 C15 C16 C21 1.7(4) . . . . ?
O1 C15 C20 C19 178.9(3) . . . . ?
O1 C15 C20 C25 -5.0(4) . . . . ?
O2 C1 C2 C3 179.0(3) . . . . ?
O2 C1 C2 C11 -2.0(4) . . . . ?
O2 C1 C6 C5 -179.3(3) . . . . ?
O2 C1 C6 C7 3.5(5) . . . . ?
N1 P1 N2 Sc1 -2.82(14) . . . . ?
N1 P1 N2 N3 170.0(2) . . . . ?
N1 P1 C33 C34 79.6(3) . . . . ?
N1 P1 C33 C38 -95.8(3) . . . . ?
N1 P1 C39 C40 173.8(2) . . . . ?
N1 P1 C39 C44 -9.9(3) . . . . ?
N2 P1 N1 Sc1 2.76(13) . . . . ?
N2 P1 N1 C29 170.1(3) . . . . ?
N2 P1 C33 C34 -28.9(3) . . . . ?
N2 P1 C33 C38 155.6(2) . . . . ?
N2 P1 C39 C40 -76.5(3) . . . . ?
N2 P1 C39 C44 99.9(3) . . . . ?
N2 N3 N4 C45 175.5(2) . . . . ?
N3 N4 C45 C46 133.7(3) . . . . ?
N3 N4 C45 C47 -110.6(3) . . . . ?
N3 N4 C45 C48 10.7(4) . . . . ?
N4 C45 C46 C49 173.4(3) . . . . ?
N4 C45 C47 C51 -174.3(3) . . . . ?
N4 C45 C48 C53 -179.6(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C11 C12 -177.5(3) . . . . ?
C1 C2 C11 C13 -59.5(4) . . . . ?
C1 C2 C11 C14 63.7(4) . . . . ?
C1 C6 C7 C8 -130.4(3) . . . . ?
C1 C6 C7 C9 111.2(4) . . . . ?
C1 C6 C7 C10 -10.1(5) . . . . ?
C2 C1 C6 C5 0.8(5) . . . . ?
C2 C1 C6 C7 -176.4(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C2 C11 C12 1.5(4) . . . . ?
C3 C2 C11 C13 119.5(3) . . . . ?
C3 C2 C11 C14 -117.3(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C4 C5 C6 C7 177.8(3) . . . . ?
C5 C6 C7 C8 52.3(4) . . . . ?
C5 C6 C7 C9 -66.1(4) . . . . ?
C5 C6 C7 C10 172.6(3) . . . . ?
C6 C1 C2 C3 -1.1(5) . . . . ?
C6 C1 C2 C11 177.9(3) . . . . ?
C11 C2 C3 C4 -178.7(3) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C15 C16 C21 C22 177.7(3) . . . . ?
C15 C16 C21 C23 58.9(4) . . . . ?
C15 C16 C21 C24 -63.6(4) . . . . ?
C15 C20 C25 C26 -58.5(4) . . . . ?
C15 C20 C25 C27 64.8(4) . . . . ?
C15 C20 C25 C28 -175.8(3) . . . . ?
C16 C15 C20 C19 -1.0(4) . . . . ?
C16 C15 C20 C25 175.2(3) . . . . ?
C16 C17 C18 C19 -2.4(5) . . . . ?
C17 C16 C21 C22 -1.2(4) . . . . ?
C17 C16 C21 C23 -120.0(3) . . . . ?
C17 C16 C21 C24 117.5(3) . . . . ?
C17 C18 C19 C20 1.9(5) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C18 C19 C20 C25 -176.5(3) . . . . ?
C19 C20 C25 C26 117.5(3) . . . . ?
C19 C20 C25 C27 -119.1(3) . . . . ?
C19 C20 C25 C28 0.3(4) . . . . ?
C20 C15 C16 C17 0.5(4) . . . . ?
C20 C15 C16 C21 -178.5(3) . . . . ?
C21 C16 C17 C18 -179.8(3) . . . . ?
C33 P1 N1 Sc1 -114.04(14) . . . . ?
C33 P1 N1 C29 53.2(3) . . . . ?
C33 P1 N2 Sc1 118.22(13) . . . . ?
C33 P1 N2 N3 -68.9(2) . . . . ?
C33 P1 C39 C40 42.6(3) . . . . ?
C33 P1 C39 C44 -141.0(3) . . . . ?
C33 C34 C35 C36 0.1(5) . . . . ?
C34 C33 C38 C37 -0.6(5) . . . . ?
C34 C35 C36 C37 -1.8(5) . . . . ?
C35 C36 C37 C38 2.2(5) . . . . ?
C36 C37 C38 C33 -1.0(5) . . . . ?
C38 C33 C34 C35 1.1(5) . . . . ?
C39 P1 N1 Sc1 120.21(14) . . . . ?
C39 P1 N1 C29 -72.5(3) . . . . ?
C39 P1 N2 Sc1 -126.49(13) . . . . ?
C39 P1 N2 N3 46.3(3) . . . . ?
C39 P1 C33 C34 -147.8(3) . . . . ?
C39 P1 C33 C38 36.7(3) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C39 C44 C43 -2.0(5) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C42 C43 C44 -0.7(5) . . . . ?
C42 C43 C44 C39 2.0(5) . . . . ?
C44 C39 C40 C41 0.7(5) . . . . ?
C45 C46 C49 C50 -60.2(4) . . . . ?
C45 C46 C49 C54 60.0(4) . . . . ?
C45 C47 C51 C50 60.0(4) . . . . ?
C45 C47 C51 C52 -60.1(4) . . . . ?
C45 C48 C53 C52 60.6(4) . . . . ?
C45 C48 C53 C54 -58.8(4) . . . . ?
C46 C45 C47 C51 -59.6(4) . . . . ?
C46 C45 C48 C53 58.6(4) . . . . ?
C46 C49 C50 C51 60.2(4) . . . . ?
C46 C49 C54 C53 -59.9(4) . . . . ?
C47 C45 C46 C49 59.9(4) . . . . ?
C47 C45 C48 C53 -60.5(4) . . . . ?
C47 C51 C52 C53 60.7(4) . . . . ?
C48 C45 C46 C49 -59.7(4) . . . . ?
C48 C45 C47 C51 60.1(4) . . . . ?
C48 C53 C54 C49 59.4(4) . . . . ?
C49 C50 C51 C47 -60.2(4) . . . . ?
C49 C50 C51 C52 59.3(4) . . . . ?
C50 C49 C54 C53 59.8(4) . . . . ?
C50 C51 C52 C53 -59.1(4) . . . . ?
C51 C52 C53 C48 -60.8(4) . . . . ?
C51 C52 C53 C54 59.1(4) . . . . ?
C52 C53 C54 C49 -59.5(4) . . . . ?
C54 C49 C50 C51 -59.6(4) . . . . ?
C1A C1B C1C C1D -178.8(18) . . . . ?
C1A C1B C1G C1F 177.0(17) . . . . ?
C1B C1C C1D C1E 4(3) . . . . ?
C1C C1B C1G C1F -6(3) . . . . ?
C1C C1D C1E C1F -9(3) . . . . ?
C1D C1E C1F C1G 7(2) . . . . ?
C1E C1F C1G C1B 0(3) . . . . ?
C1G C1B C1C C1D 4(2) . . . . ?
