#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:04:26 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717419.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_7717419
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         'C91 H125 N5 O4 P2 Sc2'
_chemical_formula_sum            'C91 H125 N5 O4 P2 Sc2'
_chemical_formula_weight         1504.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 113.566(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.380(7)
_cell_length_b                   12.984(3)
_cell_length_c                   29.626(7)
_cell_measurement_reflns_used    9534
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      59.688
_cell_measurement_theta_min      2.647
_cell_volume                     8949(4)
_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      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1543
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            115648
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.982
_diffrn_reflns_theta_max         52.982
_diffrn_reflns_theta_min         2.647
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.4742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1756 before and 0.1027 after correction.
The Ratio of minimum to maximum transmission is 0.6308.
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    1.117
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         15791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1446P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11936
_reflns_number_total             15791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02838d2.cif
_cod_data_source_block           Complex_3_0m_a
_cod_depositor_comments
'Adding full bibliography for 7717412--7717419.cif.'
_cod_database_code               7717419
_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.
;
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.877
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C45(H45)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C47(H47), C44(H44), C81(H81), C87(H87), C38(H38), C66(H66),
 C64(H64), C91(H91), C3(H3), C90(H90), C52(H52), C50(H50), C65(H65), C40(H40),
 C51(H51), C88(H88), C19(H19), C89(H89), C37(H37), C42(H42), C34(H34), C85(H85),
  C82(H82), C43(H43), C5(H5), C4(H4), C17(H17), C41(H41), C36(H36), C18(H18),
 C83(H83), C35(H35), C84(H84)
2.c Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C56(H56A,H56B,H56C), C75(H75A,H75B,H75C), C71(H71A,H71B,
 H71C), C78(H78A,H78B,H78C), C22(H22A,H22B,H22C), C61(H61A,H61B,H61C), C69(H69A,
 H69B,H69C), C74(H74A,H74B,H74C), C55(H55A,H55B,H55C), C77(H77A,H77B,H77C),
 C24(H24A,H24B,H24C), C60(H60A,H60B,H60C), C30(H30A,H30B,H30C), C59(H59A,H59B,
 H59C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C57(H57A,H57B,H57C), C31(H31A,
 H31B,H31C), C23(H23A,H23B,H23C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,
 H8B,H8C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C13(H13A,H13B,H13C),
 C32(H32A,H32B,H32C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C12(H12A,H12B,
 H12C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sc2 Sc 0.14396(2) 0.42955(5) 0.18009(2) 0.0192(6) Uani 1 1 d . . . . .
Sc1 Sc 0.32583(2) 0.31396(5) 0.08317(2) 0.0232(6) Uani 1 1 d . . . . .
P1 P 0.20210(3) 0.27954(7) -0.00563(3) 0.0224(6) Uani 1 1 d . . . . .
P2 P 0.19782(3) 0.61557(7) 0.18353(3) 0.0239(6) Uani 1 1 d . . . . .
O4 O 0.20130(9) 0.33666(17) 0.22770(7) 0.0225(8) Uani 1 1 d . . . . .
O3 O 0.06629(8) 0.37964(17) 0.16409(7) 0.0216(8) Uani 1 1 d . . . . .
O1 O 0.38792(9) 0.23140(19) 0.12634(8) 0.0282(8) Uani 1 1 d . . . . .
O2 O 0.35084(9) 0.44322(19) 0.06731(8) 0.0292(8) Uani 1 1 d . . . . .
N2 N 0.24265(11) 0.3492(2) 0.08990(9) 0.0243(8) Uani 1 1 d . . . . .
N5 N 0.12793(11) 0.5904(2) 0.16642(10) 0.0247(8) Uani 1 1 d . . . . .
N1 N 0.26615(11) 0.2328(2) 0.01664(10) 0.0275(9) Uani 1 1 d . . . . .
N4 N 0.16790(10) 0.3857(2) 0.11751(9) 0.0215(8) Uani 1 1 d . . . . .
N3 N 0.14445(11) 0.4051(2) 0.03094(9) 0.0263(9) Uani 1 1 d . . . . .
C62 C 0.23683(13) 0.2673(3) 0.25997(11) 0.0231(9) Uani 1 1 d . . . . .
C48 C 0.01824(13) 0.3419(3) 0.16801(12) 0.0232(9) Uani 1 1 d . . . . .
C33 C 0.18000(13) 0.3485(3) -0.06314(11) 0.0267(10) Uani 1 1 d . . . . .
C46 C 0.13185(13) 0.4056(3) 0.06833(12) 0.0248(9) Uani 1 1 d . . . . .
H46 H 0.093024 0.421436 0.062145 0.030 Uiso 1 1 calc R U . . .
C39 C 0.14557(13) 0.1910(3) -0.00998(12) 0.0274(10) Uani 1 1 d . . . . .
C76 C 0.07873(13) 0.6626(3) 0.14181(12) 0.0280(10) Uani 1 1 d . . . . .
C45 C 0.20328(12) 0.3807(3) 0.03917(11) 0.0224(9) Uani 1 1 d . . . . .
H45 H 0.220124 0.443928 0.030913 0.027 Uiso 1 1 calc R U . . .
C47 C 0.22163(13) 0.3556(3) 0.12370(11) 0.0223(9) Uani 1 1 d . . . . .
H47 H 0.246855 0.337019 0.156209 0.027 Uiso 1 1 calc R U . . .
C67 C 0.28761(13) 0.3001(3) 0.30024(12) 0.0264(10) Uani 1 1 d . . . . .
C53 C 0.01102(13) 0.3478(3) 0.21316(12) 0.0263(9) Uani 1 1 d . . . . .
C86 C 0.22509(14) 0.7042(3) 0.23643(12) 0.0263(9) Uani 1 1 d . . . . .
C1 C 0.39564(13) 0.5114(3) 0.07710(12) 0.0261(10) Uani 1 1 d . . . . .
C58 C 0.04845(14) 0.4070(3) 0.26064(12) 0.0292(10) Uani 1 1 d . . . . .
C49 C -0.02541(13) 0.2946(3) 0.12602(12) 0.0266(10) Uani 1 1 d . . . . .
C15 C 0.42173(13) 0.1464(3) 0.14240(12) 0.0280(10) Uani 1 1 d . . . . .
C79 C 0.02817(14) 0.6277(3) 0.15335(13) 0.0324(10) Uani 1 1 d . . . . .
H79A H 0.020844 0.554354 0.145509 0.049 Uiso 1 1 calc R U . . .
H79B H -0.006068 0.667614 0.133560 0.049 Uiso 1 1 calc R U . . .
H79C H 0.037218 0.638590 0.188396 0.049 Uiso 1 1 calc R U . . .
C56 C 0.02697(14) 0.2304(3) 0.07423(13) 0.0345(10) Uani 1 1 d . . . . .
H56A H 0.062867 0.257914 0.098942 0.052 Uiso 1 1 calc R U . . .
H56B H 0.028132 0.234124 0.041599 0.052 Uiso 1 1 calc R U . . .
H56C H 0.022397 0.158486 0.082047 0.052 Uiso 1 1 calc R U . . .
C80 C 0.21142(14) 0.6873(3) 0.13539(12) 0.0289(10) Uani 1 1 d . . . . .
C68 C 0.16671(14) 0.1159(3) 0.21596(12) 0.0263(9) Uani 1 1 d . . . . .
C44 C 0.14932(14) 0.1378(3) 0.03259(13) 0.0314(10) Uani 1 1 d . . . . .
H44 H 0.179537 0.153554 0.063374 0.038 Uiso 1 1 calc R U . . .
C81 C 0.21540(15) 0.6301(3) 0.09705(13) 0.0347(10) Uani 1 1 d . . . . .
H81 H 0.211993 0.557310 0.097461 0.042 Uiso 1 1 calc R U . . .
C63 C 0.22400(13) 0.1590(3) 0.25355(11) 0.0249(9) Uani 1 1 d . . . . .
C54 C -0.02401(13) 0.2942(3) 0.07438(12) 0.0287(10) Uani 1 1 d . . . . .
C29 C 0.28147(14) 0.1311(3) -0.00092(13) 0.0318(10) Uani 1 1 d . . . . .
C87 C 0.27862(14) 0.7510(3) 0.25003(13) 0.0325(10) Uani 1 1 d . . . . .
H87 H 0.299056 0.743807 0.229445 0.039 Uiso 1 1 calc R U . . .
C16 C 0.47294(14) 0.1366(3) 0.13411(12) 0.0310(10) Uani 1 1 d . . . . .
C6 C 0.42526(14) 0.5517(3) 0.12481(13) 0.0313(10) Uani 1 1 d . . . . .
C75 C 0.25557(15) 0.4778(3) 0.31587(13) 0.0352(10) Uani 1 1 d . . . . .
H75A H 0.269589 0.547087 0.327769 0.053 Uiso 1 1 calc R U . . .
H75B H 0.242146 0.444325 0.338991 0.053 Uiso 1 1 calc R U . . .
H75C H 0.223737 0.482539 0.283406 0.053 Uiso 1 1 calc R U . . .
C38 C 0.12905(15) 0.4074(3) -0.08040(12) 0.0321(10) Uani 1 1 d . . . . .
H38 H 0.103996 0.404476 -0.063688 0.038 Uiso 1 1 calc R U . . .
C66 C 0.32528(14) 0.2257(3) 0.33011(12) 0.0312(10) Uani 1 1 d . . . . .
H66 H 0.358754 0.247325 0.357304 0.037 Uiso 1 1 calc R U . . .
C71 C 0.11577(14) 0.1609(3) 0.22536(14) 0.0312(10) Uani 1 1 d . . . . .
H71A H 0.118807 0.139939 0.258087 0.047 Uiso 1 1 calc R U . . .
H71B H 0.079594 0.135133 0.200324 0.047 Uiso 1 1 calc R U . . .
H71C H 0.116537 0.236223 0.223633 0.047 Uiso 1 1 calc R U . . .
C20 C 0.40555(14) 0.0685(3) 0.16815(13) 0.0316(10) Uani 1 1 d . . . . .
C72 C 0.30464(14) 0.4140(3) 0.31188(12) 0.0287(10) Uani 1 1 d . . . . .
C64 C 0.26456(14) 0.0895(3) 0.28383(12) 0.0295(10) Uani 1 1 d . . . . .
H64 H 0.257157 0.017790 0.278636 0.035 Uiso 1 1 calc R U . . .
C2 C 0.41271(14) 0.5375(3) 0.03817(13) 0.0321(10) Uani 1 1 d . . . . .
C78 C 0.06203(15) 0.6601(3) 0.08584(13) 0.0344(10) Uani 1 1 d . . . . .
H78A H 0.094509 0.684030 0.078684 0.052 Uiso 1 1 calc R U . . .
H78B H 0.028884 0.705299 0.069457 0.052 Uiso 1 1 calc R U . . .
H78C H 0.052056 0.589548 0.073737 0.052 Uiso 1 1 calc R U . . .
C22 C 0.47015(15) 0.2771(3) 0.07213(14) 0.0378(11) Uani 1 1 d . . . . .
H22A H 0.464734 0.225557 0.046509 0.057 Uiso 1 1 calc R U . . .
H22B H 0.491722 0.335770 0.067402 0.057 Uiso 1 1 calc R U . . .
H22C H 0.432561 0.300757 0.070038 0.057 Uiso 1 1 calc R U . . .
C91 C 0.19681(15) 0.7141(3) 0.26830(13) 0.0323(10) Uani 1 1 d . . . . .
H91 H 0.160639 0.681603 0.260262 0.039 Uiso 1 1 calc R U . . .
C61 C 0.10336(14) 0.4572(3) 0.26207(12) 0.0315(10) Uani 1 1 d . . . . .
H61A H 0.130223 0.403759 0.261277 0.047 Uiso 1 1 calc R U . . .
H61B H 0.121031 0.497649 0.292372 0.047 Uiso 1 1 calc R U . . .
H61C H 0.094130 0.502606 0.233489 0.047 Uiso 1 1 calc R U . . .
C69 C 0.15888(14) 0.1366(3) 0.16251(12) 0.0313(10) Uani 1 1 d . . . . .
H69A H 0.163890 0.210306 0.158252 0.047 Uiso 1 1 calc R U . . .
H69B H 0.120217 0.115373 0.139997 0.047 Uiso 1 1 calc R U . . .
H69C H 0.187539 0.097377 0.155237 0.047 Uiso 1 1 calc R U . . .
C3 C 0.46457(15) 0.5891(3) 0.05061(15) 0.0420(12) Uani 1 1 d . . . . .
H3 H 0.477767 0.604281 0.025519 0.050 Uiso 1 1 calc R U . . .
C74 C 0.32217(15) 0.4581(3) 0.27136(13) 0.0352(10) Uani 1 1 d . . . . .
H74A H 0.290068 0.450770 0.239191 0.053 Uiso 1 1 calc R U . . .
H74B H 0.355582 0.420355 0.271314 0.053 Uiso 1 1 calc R U . . .
H74C H 0.331964 0.531152 0.277925 0.053 Uiso 1 1 calc R U . . .
C21 C 0.50368(14) 0.2291(3) 0.12295(13) 0.0328(10) Uani 1 1 d . . . . .
C55 C -0.02075(14) 0.4049(3) 0.05732(12) 0.0315(10) Uani 1 1 d . . . . .
H55A H -0.055740 0.442294 0.053746 0.047 Uiso 1 1 calc R U . . .
H55B H -0.017221 0.403304 0.025574 0.047 Uiso 1 1 calc R U . . .
H55C H 0.012792 0.439707 0.081766 0.047 Uiso 1 1 calc R U . . .
C90 C 0.22096(16) 0.7706(3) 0.31133(13) 0.0370(11) Uani 1 1 d . . . . .
H90 H 0.201037 0.777602 0.332330 0.044 Uiso 1 1 calc R U . . .
C52 C -0.03698(14) 0.2987(3) 0.21563(14) 0.0336(10) Uani 1 1 d . . . . .
H52 H -0.042122 0.301372 0.245654 0.040 Uiso 1 1 calc R U . . .
C50 C -0.07137(14) 0.2471(3) 0.13196(14) 0.0352(10) Uani 1 1 d . . . . .
H50 H -0.099933 0.213794 0.104519 0.042 Uiso 1 1 calc R U . . .
C77 C 0.09185(16) 0.7743(3) 0.15931(15) 0.0397(11) Uani 1 1 d . . . . .
H77A H 0.100594 0.777930 0.194627 0.060 Uiso 1 1 calc R U . . .
H77B H 0.058368 0.817499 0.141206 0.060 Uiso 1 1 calc R U . . .
H77C H 0.124988 0.798868 0.153316 0.060 Uiso 1 1 calc R U . . .
C65 C 0.31520(15) 0.1213(3) 0.32117(13) 0.0353(11) Uani 1 1 d . . . . .
H65 H 0.342751 0.072221 0.340462 0.042 Uiso 1 1 calc R U . . .
C40 C 0.10044(15) 0.1680(3) -0.05495(13) 0.0347(10) Uani 1 1 d . . . . .
H40 H 0.096887 0.204102 -0.083918 0.042 Uiso 1 1 calc R U . . .
C24 C 0.56287(15) 0.2005(4) 0.12423(16) 0.0454(12) Uani 1 1 d . . . . .
H24A H 0.580222 0.261091 0.115909 0.068 Uiso 1 1 calc R U . . .
H24B H 0.558558 0.145609 0.100304 0.068 Uiso 1 1 calc R U . . .
H24C H 0.587679 0.176492 0.157309 0.068 Uiso 1 1 calc R U . . .
C51 C -0.07669(15) 0.2470(3) 0.17659(15) 0.0413(11) Uani 1 1 d . . . . .
H51 H -0.107559 0.211512 0.180121 0.050 Uiso 1 1 calc R U . . .
C60 C 0.06737(17) 0.3332(3) 0.30598(13) 0.0404(11) Uani 1 1 d . . . . .
H60A H 0.033242 0.303377 0.308593 0.061 Uiso 1 1 calc R U . . .
H60B H 0.089404 0.372065 0.336007 0.061 Uiso 1 1 calc R U . . .
H60C H 0.091347 0.277998 0.301802 0.061 Uiso 1 1 calc R U . . .
C88 C 0.30263(15) 0.8079(3) 0.29313(13) 0.0357(11) Uani 1 1 d . . . . .
H88 H 0.338800 0.840548 0.301374 0.043 Uiso 1 1 calc R U . . .
C19 C 0.43311(16) -0.0258(3) 0.17411(15) 0.0416(11) Uani 1 1 d . . . . .
H19 H 0.421528 -0.080516 0.189373 0.050 Uiso 1 1 calc R U . . .
C89 C 0.27428(17) 0.8173(3) 0.32395(14) 0.0411(11) Uani 1 1 d . . . . .
H89 H 0.291033 0.855441 0.353687 0.049 Uiso 1 1 calc R U . . .
C37 C 0.11542(16) 0.4691(3) -0.12137(13) 0.0379(11) Uani 1 1 d . . . . .
H37 H 0.081636 0.510139 -0.132421 0.045 Uiso 1 1 calc R U . . .
C30 C 0.34019(16) 0.1426(3) -0.00278(17) 0.0451(12) Uani 1 1 d . . . . .
H30A H 0.368309 0.164104 0.029604 0.068 Uiso 1 1 calc R U . . .
H30B H 0.338131 0.194579 -0.027401 0.068 Uiso 1 1 calc R U . . .
H30C H 0.351965 0.076446 -0.011734 0.068 Uiso 1 1 calc R U . . .
C59 C 0.01100(17) 0.4940(3) 0.26895(16) 0.0454(12) Uani 1 1 d . . . . .
H59A H -0.001483 0.541517 0.240917 0.068 Uiso 1 1 calc R U . . .
H59B H 0.033699 0.531663 0.299184 0.068 Uiso 1 1 calc R U . . .
H59C H -0.022768 0.463580 0.271992 0.068 Uiso 1 1 calc R U . . .
C70 C 0.16222(16) -0.0015(3) 0.22006(15) 0.0385(11) Uani 1 1 d . . . . .
H70A H 0.194020 -0.034755 0.214907 0.058 Uiso 1 1 calc R U . . .
H70B H 0.125575 -0.025442 0.195030 0.058 Uiso 1 1 calc R U . . .
H70C H 0.164188 -0.019015 0.252873 0.058 Uiso 1 1 calc R U . . .
C42 C 0.06564(16) 0.0401(3) -0.01487(16) 0.0437(12) Uani 1 1 d . . . . .
H42 H 0.038514 -0.011848 -0.016717 0.052 Uiso 1 1 calc R U . . .
C34 C 0.21531(15) 0.3529(4) -0.08855(13) 0.0421(12) Uani 1 1 d . . . . .
H34 H 0.250124 0.314696 -0.077155 0.050 Uiso 1 1 calc R U . . .
C85 C 0.21788(18) 0.7936(3) 0.13366(14) 0.0422(11) Uani 1 1 d . . . . .
H85 H 0.217078 0.835219 0.159747 0.051 Uiso 1 1 calc R U . . .
C73 C 0.35675(16) 0.4281(3) 0.36143(14) 0.0437(12) Uani 1 1 d . . . . .
H73A H 0.364620 0.501762 0.367970 0.066 Uiso 1 1 calc R U . . .
H73B H 0.390487 0.394348 0.359823 0.066 Uiso 1 1 calc R U . . .
H73C H 0.348212 0.397271 0.387939 0.066 Uiso 1 1 calc R U . . .
C82 C 0.22416(18) 0.6760(3) 0.05830(14) 0.0439(12) Uani 1 1 d . . . . .
H82 H 0.226393 0.634691 0.032649 0.053 Uiso 1 1 calc R U . . .
C57 C -0.07887(16) 0.2459(4) 0.03490(14) 0.0445(12) Uani 1 1 d . . . . .
H57A H -0.112528 0.286325 0.032430 0.067 Uiso 1 1 calc R U . . .
H57B H -0.083092 0.175000 0.044297 0.067 Uiso 1 1 calc R U . . .
H57C H -0.075720 0.245829 0.002995 0.067 Uiso 1 1 calc R U . . .
C43 C 0.10958(16) 0.0630(3) 0.03012(15) 0.0401(11) Uani 1 1 d . . . . .
H43 H 0.112341 0.027586 0.059031 0.048 Uiso 1 1 calc R U . . .
C5 C 0.47669(16) 0.6036(3) 0.13419(15) 0.0422(11) Uani 1 1 d . . . . .
H5 H 0.498113 0.629171 0.166416 0.051 Uiso 1 1 calc R U . . .
C4 C 0.49744(16) 0.6190(4) 0.09830(16) 0.0478(12) Uani 1 1 d . . . . .
H4 H 0.534019 0.649820 0.106324 0.057 Uiso 1 1 calc R U . . .
C17 C 0.49835(16) 0.0393(3) 0.14118(15) 0.0431(12) Uani 1 1 d . . . . .
H17 H 0.531198 0.029270 0.133902 0.052 Uiso 1 1 calc R U . . .
C31 C 0.28581(19) 0.0471(3) 0.03670(18) 0.0493(12) Uani 1 1 d . . . . .
H31A H 0.295989 -0.018508 0.025914 0.074 Uiso 1 1 calc R U . . .
H31B H 0.248731 0.040119 0.039403 0.074 Uiso 1 1 calc R U . . .
H31C H 0.315474 0.065924 0.068844 0.074 Uiso 1 1 calc R U . . .
C23 C 0.51365(17) 0.3102(3) 0.16336(16) 0.0461(12) Uani 1 1 d . . . . .
H23A H 0.476504 0.334557 0.162042 0.069 Uiso 1 1 calc R U . . .
H23B H 0.535164 0.368422 0.158135 0.069 Uiso 1 1 calc R U . . .
H23C H 0.535630 0.279449 0.195675 0.069 Uiso 1 1 calc R U . . .
C11 C 0.40276(15) 0.5540(3) 0.16692(13) 0.0342(10) Uani 1 1 d . . . . .
C7 C 0.37402(15) 0.5185(3) -0.01631(13) 0.0377(11) Uani 1 1 d . . . . .
C9 C 0.31385(16) 0.5651(4) -0.02788(14) 0.0462(12) Uani 1 1 d . . . . .
H9A H 0.296411 0.530772 -0.007763 0.069 Uiso 1 1 calc R U . . .
H9B H 0.289426 0.554985 -0.062836 0.069 Uiso 1 1 calc R U . . .
H9C H 0.317635 0.638877 -0.020379 0.069 Uiso 1 1 calc R U . . .
C41 C 0.06079(16) 0.0922(3) -0.05717(15) 0.0425(11) Uani 1 1 d . . . . .
H41 H 0.030320 0.076006 -0.087749 0.051 Uiso 1 1 calc R U . . .
C36 C 0.15145(16) 0.4707(4) -0.14637(13) 0.0446(12) Uani 1 1 d . . . . .
H36 H 0.141897 0.512667 -0.174819 0.054 Uiso 1 1 calc R U . . .
C10 C 0.36840(16) 0.4035(3) -0.02976(13) 0.0406(11) Uani 1 1 d . . . . .
H10A H 0.349777 0.367450 -0.011042 0.061 Uiso 1 1 calc R U . . .
H10B H 0.406695 0.374300 -0.021736 0.061 Uiso 1 1 calc R U . . .
H10C H 0.345161 0.395583 -0.065090 0.061 Uiso 1 1 calc R U . . .
C25 C 0.36461(15) 0.0890(3) 0.19421(14) 0.0353(11) Uani 1 1 d . . . . .
C8 C 0.39730(18) 0.5707(4) -0.05147(15) 0.0503(13) Uani 1 1 d . . . . .
H8A H 0.371180 0.556949 -0.085654 0.075 Uiso 1 1 calc R U . . .
H8B H 0.435490 0.543197 -0.045420 0.075 Uiso 1 1 calc R U . . .
H8C H 0.400016 0.645229 -0.045639 0.075 Uiso 1 1 calc R U . . .
C18 C 0.47722(19) -0.0426(3) 0.15840(17) 0.0504(13) Uani 1 1 d . . . . .
H18 H 0.492580 -0.109766 0.159526 0.060 Uiso 1 1 calc R U . . .
C83 C 0.2296(2) 0.7812(4) 0.05705(15) 0.0525(13) Uani 1 1 d . . . . .
H83 H 0.236135 0.813295 0.030934 0.063 Uiso 1 1 calc R U . . .
C35 C 0.20009(17) 0.4132(4) -0.13074(14) 0.0560(15) Uani 1 1 d . . . . .
H35 H 0.223879 0.414097 -0.148649 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3874(2) 0.1830(4) 0.22850(16) 0.0564(14) Uani 1 1 d . . . . .
H28A H 0.389903 0.242579 0.209139 0.085 Uiso 1 1 calc R U . . .
H28B H 0.425546 0.167401 0.253735 0.085 Uiso 1 1 calc R U . . .
H28C H 0.361031 0.198806 0.244370 0.085 Uiso 1 1 calc R U . . .
C27 C 0.30253(18) 0.1106(5) 0.15973(18) 0.0658(16) Uani 1 1 d . . . . .
H27A H 0.280506 0.129741 0.179113 0.099 Uiso 1 1 calc R U . . .
H27B H 0.285710 0.048689 0.140406 0.099 Uiso 1 1 calc R U . . .
H27C H 0.301399 0.167195 0.137491 0.099 Uiso 1 1 calc R U . . .
C13 C 0.3521(2) 0.4836(4) 0.15981(16) 0.0594(14) Uani 1 1 d . . . . .
H13A H 0.321767 0.494988 0.127036 0.089 Uiso 1 1 calc R U . . .
H13B H 0.337310 0.498889 0.184953 0.089 Uiso 1 1 calc R U . . .
H13C H 0.364757 0.411668 0.162854 0.089 Uiso 1 1 calc R U . . .
C84 C 0.2254(2) 0.8393(4) 0.09462(16) 0.0569(14) Uani 1 1 d . . . . .
H84 H 0.227768 0.912246 0.093510 0.068 Uiso 1 1 calc R U . . .
C32 C 0.23881(19) 0.0950(4) -0.05138(18) 0.0687(17) Uani 1 1 d . . . . .
H32A H 0.232249 0.150574 -0.075406 0.103 Uiso 1 1 calc R U . . .
H32B H 0.202359 0.076524 -0.049397 0.103 Uiso 1 1 calc R U . . .
H32C H 0.254460 0.034753 -0.061703 0.103 Uiso 1 1 calc R U . . .
C14 C 0.3829(2) 0.6646(4) 0.1688(2) 0.0714(16) Uani 1 1 d . . . . .
H14A H 0.348817 0.679338 0.138786 0.107 Uiso 1 1 calc R U . . .
H14B H 0.413757 0.712565 0.171308 0.107 Uiso 1 1 calc R U . . .
H14C H 0.373355 0.672845 0.197575 0.107 Uiso 1 1 calc R U . . .
C26 C 0.3636(2) -0.0016(4) 0.2270(2) 0.0731(17) Uani 1 1 d . . . . .
H26A H 0.340126 0.016410 0.245217 0.110 Uiso 1 1 calc R U . . .
H26B H 0.402939 -0.017019 0.250283 0.110 Uiso 1 1 calc R U . . .
H26C H 0.347255 -0.062226 0.206441 0.110 Uiso 1 1 calc R U . . .
C12 C 0.4501(2) 0.5283(5) 0.21686(17) 0.0748(18) Uani 1 1 d . . . . .
H12A H 0.464248 0.458370 0.216065 0.112 Uiso 1 1 calc R U . . .
H12B H 0.434793 0.532645 0.242355 0.112 Uiso 1 1 calc R U . . .
H12C H 0.481816 0.577433 0.224265 0.112 Uiso 1 1 calc R U . . .
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
O4 Sc2 P2 107.15(7) . . ?
O4 Sc2 N5 139.55(10) . . ?
O4 Sc2 N4 93.98(9) . . ?
O3 Sc2 P2 137.74(7) . . ?
O3 Sc2 O4 110.81(9) . . ?
O3 Sc2 N5 100.48(10) . . ?
O3 Sc2 N4 107.28(9) . . ?
N5 Sc2 P2 37.27(7) . . ?
N5 Sc2 N4 100.68(10) . . ?
N4 Sc2 P2 87.63(7) . . ?
O1 Sc1 O2 112.92(10) . . ?
O1 Sc1 N2 127.40(10) . . ?
O1 Sc1 N1 114.60(11) . . ?
O2 Sc1 N2 104.96(10) . . ?
O2 Sc1 N1 111.95(11) . . ?
N1 Sc1 N2 80.98(10) . . ?
N1 P1 C33 117.12(15) . . ?
N1 P1 C39 115.72(16) . . ?
N1 P1 C45 104.38(14) . . ?
C33 P1 C45 103.54(16) . . ?
C39 P1 C33 108.10(15) . . ?
C39 P1 C45 106.67(15) . . ?
N5 P2 Sc2 50.70(10) . . ?
N5 P2 C86 111.89(14) . . ?
N5 P2 C80 111.57(15) . . ?
C86 P2 Sc2 126.22(11) . . ?
C86 P2 C80 102.68(16) . . ?
C80 P2 Sc2 130.97(12) . . ?
C62 O4 Sc2 175.0(2) . . ?
C48 O3 Sc2 162.6(2) . . ?
C15 O1 Sc1 157.5(2) . . ?
C1 O2 Sc1 146.8(2) . . ?
C45 N2 Sc1 103.96(17) . . ?
C47 N2 Sc1 139.8(2) . . ?
C47 N2 C45 116.0(2) . . ?
P2 N5 Sc2 92.02(13) . . ?
C76 N5 Sc2 139.8(2) . . ?
C76 N5 P2 127.0(2) . . ?
P1 N1 Sc1 113.91(15) . . ?
C29 N1 Sc1 122.58(19) . . ?
C29 N1 P1 122.7(2) . . ?
C46 N4 Sc2 122.2(2) . . ?
C47 N4 Sc2 123.4(2) . . ?
C47 N4 C46 113.4(2) . . ?
C46 N3 C45 117.2(3) . . ?
O4 C62 C67 120.9(3) . . ?
O4 C62 C63 120.2(3) . . ?
C67 C62 C63 118.9(3) . . ?
O3 C48 C53 121.2(3) . . ?
O3 C48 C49 119.3(3) . . ?
C53 C48 C49 119.6(3) . . ?
C38 C33 P1 120.3(2) . . ?
C34 C33 P1 120.7(3) . . ?
C34 C33 C38 118.7(3) . . ?
N4 C46 H46 115.9 . . ?
N3 C46 N4 128.3(3) . . ?
N3 C46 H46 115.9 . . ?
C44 C39 P1 118.8(3) . . ?
C40 C39 P1 122.0(3) . . ?
C40 C39 C44 119.0(3) . . ?
N5 C76 C79 108.5(3) . . ?
N5 C76 C78 109.2(3) . . ?
N5 C76 C77 113.7(3) . . ?
C79 C76 C78 110.0(3) . . ?
C79 C76 C77 107.1(3) . . ?
C77 C76 C78 108.3(3) . . ?
P1 C45 H45 107.0 . . ?
N2 C45 P1 109.8(2) . . ?
N2 C45 H45 107.0 . . ?
N3 C45 P1 108.2(2) . . ?
N3 C45 N2 117.4(2) . . ?
N3 C45 H45 107.0 . . ?
N2 C47 N4 127.4(3) . . ?
N2 C47 H47 116.3 . . ?
N4 C47 H47 116.3 . . ?
C62 C67 C72 123.5(3) . . ?
C66 C67 C62 118.9(3) . . ?
C66 C67 C72 117.5(3) . . ?
C48 C53 C58 128.1(3) . . ?
C52 C53 C48 117.8(3) . . ?
C52 C53 C58 114.1(3) . . ?
C87 C86 P2 120.7(3) . . ?
C87 C86 C91 117.9(3) . . ?
C91 C86 P2 120.7(3) . . ?
O2 C1 C6 120.9(3) . . ?
O2 C1 C2 118.4(3) . . ?
C6 C1 C2 120.7(3) . . ?
C53 C58 C60 110.0(3) . . ?
C53 C58 C59 108.2(3) . . ?
C61 C58 C53 117.3(3) . . ?
C61 C58 C60 106.0(3) . . ?
C61 C58 C59 107.1(3) . . ?
C59 C58 C60 107.8(3) . . ?
C48 C49 C54 123.1(3) . . ?
C50 C49 C48 118.5(3) . . ?
C50 C49 C54 118.5(3) . . ?
O1 C15 C16 120.3(3) . . ?
O1 C15 C20 119.1(3) . . ?
C16 C15 C20 120.6(3) . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
C81 C80 P2 117.2(3) . . ?
C81 C80 C85 116.7(3) . . ?
C85 C80 P2 126.1(3) . . ?
C63 C68 C71 110.4(3) . . ?
C69 C68 C63 112.1(3) . . ?
C69 C68 C71 110.3(3) . . ?
C70 C68 C63 112.4(3) . . ?
C70 C68 C71 105.5(3) . . ?
C70 C68 C69 105.8(3) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.8(3) . . ?
C43 C44 H44 119.6 . . ?
C80 C81 H81 118.9 . . ?
C82 C81 C80 122.3(4) . . ?
C82 C81 H81 118.9 . . ?
C62 C63 C68 123.3(3) . . ?
C64 C63 C62 118.6(3) . . ?
C64 C63 C68 118.1(3) . . ?
C49 C54 C57 112.3(3) . . ?
C56 C54 C49 110.9(3) . . ?
C56 C54 C57 106.5(3) . . ?
C55 C54 C49 110.4(3) . . ?
C55 C54 C56 110.3(3) . . ?
C55 C54 C57 106.3(3) . . ?
N1 C29 C31 108.8(3) . . ?
N1 C29 C32 114.9(3) . . ?
C30 C29 N1 108.3(3) . . ?
C30 C29 C31 108.1(3) . . ?
C30 C29 C32 108.4(3) . . ?
C32 C29 C31 108.1(4) . . ?
C86 C87 H87 119.4 . . ?
C88 C87 C86 121.1(3) . . ?
C88 C87 H87 119.4 . . ?
C15 C16 C21 123.0(3) . . ?
C17 C16 C15 117.0(3) . . ?
C17 C16 C21 119.7(3) . . ?
C1 C6 C11 126.0(3) . . ?
C5 C6 C1 117.4(3) . . ?
C5 C6 C11 116.2(3) . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C67 C66 H66 119.1 . . ?
C65 C66 C67 121.9(3) . . ?
C65 C66 H66 119.1 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C15 C20 C25 122.8(3) . . ?
C19 C20 C15 117.2(3) . . ?
C19 C20 C25 119.7(3) . . ?
C67 C72 C74 108.9(3) . . ?
C67 C72 C73 112.6(3) . . ?
C75 C72 C67 111.8(3) . . ?
C75 C72 C74 110.7(3) . . ?
C75 C72 C73 105.9(3) . . ?
C73 C72 C74 106.9(3) . . ?
C63 C64 H64 118.9 . . ?
C65 C64 C63 122.2(4) . . ?
C65 C64 H64 118.9 . . ?
C1 C2 C7 122.5(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C7 119.7(3) . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C86 C91 H91 119.6 . . ?
C90 C91 C86 120.8(3) . . ?
C90 C91 H91 119.6 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3 119.0 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C22 C21 C16 113.4(3) . . ?
C22 C21 C23 109.9(3) . . ?
C24 C21 C16 112.4(3) . . ?
C24 C21 C22 106.1(3) . . ?
C24 C21 C23 107.0(3) . . ?
C23 C21 C16 107.9(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C91 C90 H90 119.9 . . ?
C91 C90 C89 120.3(4) . . ?
C89 C90 H90 119.9 . . ?
C53 C52 H52 118.6 . . ?
C51 C52 C53 122.7(3) . . ?
C51 C52 H52 118.6 . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.0(3) . . ?
C51 C50 H50 119.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C66 C65 H65 120.4 . . ?
C64 C65 C66 119.2(3) . . ?
C64 C65 H65 120.4 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.9(4) . . ?
C41 C40 H40 120.1 . . ?
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 . . ?
C52 C51 C50 119.2(3) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C87 C88 H88 119.9 . . ?
C89 C88 C87 120.3(3) . . ?
C89 C88 H88 119.9 . . ?
C20 C19 H19 119.0 . . ?
C20 C19 C18 122.0(4) . . ?
C18 C19 H19 119.0 . . ?
C90 C89 H89 120.2 . . ?
C88 C89 C90 119.6(3) . . ?
C88 C89 H89 120.2 . . ?
C38 C37 H37 120.3 . . ?
C38 C37 C36 119.5(4) . . ?
C36 C37 H37 120.3 . . ?
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 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(4) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C80 C85 H85 119.5 . . ?
C84 C85 C80 121.0(4) . . ?
C84 C85 H85 119.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0(4) . . ?
C83 C82 H82 120.0 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C44 C43 C42 119.5(4) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
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 . . ?
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 . . ?
C13 C11 C6 115.8(3) . . ?
C13 C11 C14 107.2(4) . . ?
C13 C11 C12 107.3(4) . . ?
C14 C11 C6 106.1(3) . . ?
C12 C11 C6 111.8(3) . . ?
C12 C11 C14 108.2(4) . . ?
C2 C7 C9 109.2(3) . . ?
C2 C7 C8 112.4(3) . . ?
C10 C7 C2 112.5(3) . . ?
C10 C7 C9 109.9(3) . . ?
C10 C7 C8 105.8(3) . . ?
C8 C7 C9 106.8(3) . . ?
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 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C37 C36 H36 119.6 . . ?
C35 C36 C37 120.9(4) . . ?
C35 C36 H36 119.6 . . ?
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 . . ?
C28 C25 C20 108.4(3) . . ?
C27 C25 C20 114.8(3) . . ?
C27 C25 C28 108.1(4) . . ?
C27 C25 C26 107.0(4) . . ?
C26 C25 C20 111.6(3) . . ?
C26 C25 C28 106.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18 120.4 . . ?
C82 C83 H83 120.7 . . ?
C82 C83 C84 118.7(4) . . ?
C84 C83 H83 120.7 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 . . ?
C85 C84 C83 121.4(4) . . ?
C85 C84 H84 119.3 . . ?
C83 C84 H84 119.3 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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
Sc2 P2 2.7571(12) . ?
Sc2 O4 1.980(2) . ?
Sc2 O3 1.945(2) . ?
Sc2 N5 2.135(3) . ?
Sc2 N4 2.243(3) . ?
Sc1 O1 1.912(2) . ?
Sc1 O2 1.918(2) . ?
Sc1 N2 2.246(3) . ?
Sc1 N1 2.214(3) . ?
P1 N1 1.609(3) . ?
P1 C33 1.804(3) . ?
P1 C39 1.802(4) . ?
P1 C45 1.859(3) . ?
P2 N5 1.671(3) . ?
P2 C86 1.842(3) . ?
P2 C80 1.848(3) . ?
O4 C62 1.360(4) . ?
O3 C48 1.361(4) . ?
O1 C15 1.362(4) . ?
O2 C1 1.377(4) . ?
N2 C45 1.491(4) . ?
N2 C47 1.312(4) . ?
N5 C76 1.498(4) . ?
N1 C29 1.526(4) . ?
N4 C46 1.400(4) . ?
N4 C47 1.359(4) . ?
N3 C46 1.270(4) . ?
N3 C45 1.449(4) . ?
C62 C67 1.427(4) . ?
C62 C63 1.438(5) . ?
C48 C53 1.423(4) . ?
C48 C49 1.432(5) . ?
C33 C38 1.411(5) . ?
C33 C34 1.383(5) . ?
C46 H46 0.9500 . ?
C39 C44 1.408(5) . ?
C39 C40 1.398(5) . ?
C76 C79 1.523(5) . ?
C76 C78 1.539(5) . ?
C76 C77 1.531(5) . ?
C45 H45 1.0000 . ?
C47 H47 0.9500 . ?
C67 C66 1.398(5) . ?
C67 C72 1.541(5) . ?
C53 C58 1.551(5) . ?
C53 C52 1.403(5) . ?
C86 C87 1.393(5) . ?
C86 C91 1.402(5) . ?
C1 C6 1.410(5) . ?
C1 C2 1.426(5) . ?
C58 C61 1.524(5) . ?
C58 C60 1.561(5) . ?
C58 C59 1.558(5) . ?
C49 C54 1.545(5) . ?
C49 C50 1.391(5) . ?
C15 C16 1.421(5) . ?
C15 C20 1.423(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C54 1.538(5) . ?
C80 C81 1.394(5) . ?
C80 C85 1.394(5) . ?
C68 C63 1.540(5) . ?
C68 C71 1.542(4) . ?
C68 C69 1.539(5) . ?
C68 C70 1.536(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.381(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(5) . ?
C63 C64 1.393(5) . ?
C54 C55 1.537(5) . ?
C54 C57 1.548(5) . ?
C29 C30 1.520(5) . ?
C29 C31 1.531(6) . ?
C29 C32 1.527(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.388(5) . ?
C16 C21 1.539(5) . ?
C16 C17 1.396(5) . ?
C6 C5 1.395(5) . ?
C6 C11 1.566(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C72 1.539(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.378(5) . ?
C66 H66 0.9500 . ?
C66 C65 1.385(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C20 C19 1.386(5) . ?
C20 C25 1.545(5) . ?
C72 C74 1.547(5) . ?
C72 C73 1.545(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.382(5) . ?
C2 C3 1.389(5) . ?
C2 C7 1.537(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.534(5) . ?
C91 H91 0.9500 . ?
C91 C90 1.384(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.378(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C21 C24 1.533(5) . ?
C21 C23 1.538(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C90 H90 0.9500 . ?
C90 C89 1.391(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.368(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C65 H65 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.391(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C51 H51 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C88 H88 0.9500 . ?
C88 C89 1.375(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(5) . ?
C89 H89 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.388(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.386(6) . ?
C42 C41 1.385(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(5) . ?
C85 H85 0.9500 . ?
C85 C84 1.380(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C82 H82 0.9500 . ?
C82 C83 1.375(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C43 H43 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.377(6) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.378(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C11 C13 1.521(6) . ?
C11 C14 1.531(6) . ?
C11 C12 1.524(6) . ?
C7 C9 1.548(5) . ?
C7 C10 1.537(6) . ?
C7 C8 1.545(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C41 H41 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.356(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C25 C28 1.545(6) . ?
C25 C27 1.522(5) . ?
C25 C26 1.532(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.384(6) . ?
C35 H35 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C84 H84 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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
Sc2 P2 N5 C76 -169.7(3) . . . . ?
Sc2 P2 C86 C87 136.5(3) . . . . ?
Sc2 P2 C86 C91 -33.7(3) . . . . ?
Sc2 P2 C80 C81 -26.6(3) . . . . ?
Sc2 P2 C80 C85 153.1(3) . . . . ?
Sc2 O3 C48 C53 19.5(9) . . . . ?
Sc2 O3 C48 C49 -159.8(6) . . . . ?
Sc2 N5 C76 C79 40.9(4) . . . . ?
Sc2 N5 C76 C78 -78.9(4) . . . . ?
Sc2 N5 C76 C77 160.0(3) . . . . ?
Sc2 N4 C46 N3 163.8(3) . . . . ?
Sc2 N4 C47 N2 -164.7(3) . . . . ?
Sc1 O1 C15 C16 96.0(6) . . . . ?
Sc1 O1 C15 C20 -84.9(6) . . . . ?
Sc1 O2 C1 C6 -57.1(5) . . . . ?
Sc1 O2 C1 C2 120.8(4) . . . . ?
Sc1 N2 C45 P1 53.6(2) . . . . ?
Sc1 N2 C45 N3 177.8(2) . . . . ?
Sc1 N2 C47 N4 175.6(3) . . . . ?
Sc1 N1 C29 C30 -49.9(4) . . . . ?
Sc1 N1 C29 C31 67.3(3) . . . . ?
Sc1 N1 C29 C32 -171.3(3) . . . . ?
P1 N1 C29 C30 141.2(3) . . . . ?
P1 N1 C29 C31 -101.6(3) . . . . ?
P1 N1 C29 C32 19.8(5) . . . . ?
P1 C33 C38 C37 172.8(3) . . . . ?
P1 C33 C34 C35 -174.7(4) . . . . ?
P1 C39 C44 C43 -174.5(3) . . . . ?
P1 C39 C40 C41 174.0(3) . . . . ?
P2 N5 C76 C79 -155.1(2) . . . . ?
P2 N5 C76 C78 85.0(3) . . . . ?
P2 N5 C76 C77 -36.0(4) . . . . ?
P2 C86 C87 C88 -172.2(3) . . . . ?
P2 C86 C91 C90 171.9(3) . . . . ?
P2 C80 C81 C82 178.5(3) . . . . ?
P2 C80 C85 C84 -177.1(3) . . . . ?
O4 C62 C67 C66 -174.8(3) . . . . ?
O4 C62 C67 C72 3.0(5) . . . . ?
O4 C62 C63 C68 -9.4(4) . . . . ?
O4 C62 C63 C64 172.7(3) . . . . ?
O3 C48 C53 C58 9.1(5) . . . . ?
O3 C48 C53 C52 -174.1(3) . . . . ?
O3 C48 C49 C54 -6.8(5) . . . . ?
O3 C48 C49 C50 173.5(3) . . . . ?
O1 C15 C16 C21 20.3(5) . . . . ?
O1 C15 C16 C17 -165.8(3) . . . . ?
O1 C15 C20 C19 165.9(3) . . . . ?
O1 C15 C20 C25 -21.3(5) . . . . ?
O2 C1 C6 C5 167.7(3) . . . . ?
O2 C1 C6 C11 -19.2(5) . . . . ?
O2 C1 C2 C3 -167.3(3) . . . . ?
O2 C1 C2 C7 17.6(5) . . . . ?
N5 P2 C86 C87 -167.0(3) . . . . ?
N5 P2 C86 C91 22.8(3) . . . . ?
N5 P2 C80 C81 -82.6(3) . . . . ?
N5 P2 C80 C85 97.1(3) . . . . ?
N1 P1 C33 C38 -168.3(3) . . . . ?
N1 P1 C33 C34 5.2(4) . . . . ?
N1 P1 C39 C44 54.6(3) . . . . ?
N1 P1 C39 C40 -120.6(3) . . . . ?
N1 P1 C45 N2 -33.4(2) . . . . ?
N1 P1 C45 N3 -162.7(2) . . . . ?
C62 C67 C66 C65 1.2(5) . . . . ?
C62 C67 C72 C75 52.8(4) . . . . ?
C62 C67 C72 C74 -69.7(4) . . . . ?
C62 C67 C72 C73 171.9(3) . . . . ?
C62 C63 C64 C65 3.2(5) . . . . ?
C48 C53 C58 C61 -6.6(5) . . . . ?
C48 C53 C58 C60 -127.9(4) . . . . ?
C48 C53 C58 C59 114.6(4) . . . . ?
C48 C53 C52 C51 -0.6(5) . . . . ?
C48 C49 C54 C56 65.8(4) . . . . ?
C48 C49 C54 C55 -56.8(4) . . . . ?
C48 C49 C54 C57 -175.2(3) . . . . ?
C48 C49 C50 C51 1.8(6) . . . . ?
C33 P1 N1 Sc1 108.92(18) . . . . ?
C33 P1 N1 C29 -81.3(3) . . . . ?
C33 P1 C39 C44 -171.8(3) . . . . ?
C33 P1 C39 C40 13.1(3) . . . . ?
C33 P1 C45 N2 -156.5(2) . . . . ?
C33 P1 C45 N3 74.2(2) . . . . ?
C33 C38 C37 C36 1.7(6) . . . . ?
C33 C34 C35 C36 2.2(7) . . . . ?
C46 N4 C47 N2 3.9(5) . . . . ?
C46 N3 C45 P1 130.2(3) . . . . ?
C46 N3 C45 N2 5.3(5) . . . . ?
C39 P1 N1 Sc1 -121.72(17) . . . . ?
C39 P1 N1 C29 48.1(3) . . . . ?
C39 P1 C33 C38 58.8(3) . . . . ?
C39 P1 C33 C34 -127.7(3) . . . . ?
C39 P1 C45 N2 89.6(2) . . . . ?
C39 P1 C45 N3 -39.7(3) . . . . ?
C39 C44 C43 C42 0.2(6) . . . . ?
C39 C40 C41 C42 0.6(6) . . . . ?
C45 P1 N1 Sc1 -4.83(19) . . . . ?
C45 P1 N1 C29 165.0(3) . . . . ?
C45 P1 C33 C38 -54.1(3) . . . . ?
C45 P1 C33 C34 119.4(3) . . . . ?
C45 P1 C39 C44 -61.0(3) . . . . ?
C45 P1 C39 C40 123.8(3) . . . . ?
C45 N2 C47 N4 1.3(5) . . . . ?
C45 N3 C46 N4 0.3(5) . . . . ?
C47 N2 C45 P1 -130.2(3) . . . . ?
C47 N2 C45 N3 -6.0(4) . . . . ?
C47 N4 C46 N3 -4.9(5) . . . . ?
C67 C62 C63 C68 171.4(3) . . . . ?
C67 C62 C63 C64 -6.5(4) . . . . ?
C67 C66 C65 C64 -4.6(5) . . . . ?
C53 C48 C49 C54 173.9(3) . . . . ?
C53 C48 C49 C50 -5.8(5) . . . . ?
C53 C52 C51 C50 -3.4(6) . . . . ?
C86 P2 N5 Sc2 -119.61(14) . . . . ?
C86 P2 N5 C76 70.7(3) . . . . ?
C86 P2 C80 C81 157.4(3) . . . . ?
C86 P2 C80 C85 -22.9(4) . . . . ?
C86 C87 C88 C89 1.4(6) . . . . ?
C86 C91 C90 C89 -1.0(6) . . . . ?
C1 C6 C5 C4 2.3(6) . . . . ?
C1 C6 C11 C13 16.2(6) . . . . ?
C1 C6 C11 C14 -102.7(4) . . . . ?
C1 C6 C11 C12 139.5(4) . . . . ?
C1 C2 C3 C4 -3.1(6) . . . . ?
C1 C2 C7 C9 51.4(5) . . . . ?
C1 C2 C7 C10 -71.0(4) . . . . ?
C1 C2 C7 C8 169.7(4) . . . . ?
C58 C53 C52 C51 176.6(4) . . . . ?
C49 C48 C53 C58 -171.5(3) . . . . ?
C49 C48 C53 C52 5.2(5) . . . . ?
C49 C50 C51 C52 2.8(6) . . . . ?
C15 C16 C21 C22 -69.4(4) . . . . ?
C15 C16 C21 C24 170.2(3) . . . . ?
C15 C16 C21 C23 52.5(4) . . . . ?
C15 C16 C17 C18 -4.0(6) . . . . ?
C15 C20 C19 C18 3.8(6) . . . . ?
C15 C20 C25 C28 -51.9(5) . . . . ?
C15 C20 C25 C27 69.0(5) . . . . ?
C15 C20 C25 C26 -169.1(4) . . . . ?
C80 P2 N5 Sc2 125.98(14) . . . . ?
C80 P2 N5 C76 -43.7(3) . . . . ?
C80 P2 C86 C87 -47.2(3) . . . . ?
C80 P2 C86 C91 142.5(3) . . . . ?
C80 C81 C82 C83 0.4(6) . . . . ?
C80 C85 C84 C83 -3.2(7) . . . . ?
C68 C63 C64 C65 -174.9(3) . . . . ?
C44 C39 C40 C41 -1.2(5) . . . . ?
C81 C80 C85 C84 2.6(6) . . . . ?
C81 C82 C83 C84 -0.8(7) . . . . ?
C63 C62 C67 C66 4.4(4) . . . . ?
C63 C62 C67 C72 -177.7(3) . . . . ?
C63 C64 C65 C66 2.4(5) . . . . ?
C54 C49 C50 C51 -177.9(4) . . . . ?
C87 C86 C91 C90 1.4(5) . . . . ?
C87 C88 C89 C90 -0.9(6) . . . . ?
C16 C15 C20 C19 -15.0(5) . . . . ?
C16 C15 C20 C25 157.8(3) . . . . ?
C16 C17 C18 C19 -6.9(7) . . . . ?
C6 C1 C2 C3 10.5(5) . . . . ?
C6 C1 C2 C7 -164.5(3) . . . . ?
C6 C5 C4 C3 4.9(7) . . . . ?
C38 C33 C34 C35 -1.1(6) . . . . ?
C38 C37 C36 C35 -0.6(7) . . . . ?
C66 C67 C72 C75 -129.3(3) . . . . ?
C66 C67 C72 C74 108.1(3) . . . . ?
C66 C67 C72 C73 -10.2(4) . . . . ?
C71 C68 C63 C62 -57.2(4) . . . . ?
C71 C68 C63 C64 120.7(3) . . . . ?
C20 C15 C16 C21 -158.8(3) . . . . ?
C20 C15 C16 C17 15.1(5) . . . . ?
C20 C19 C18 C17 7.0(7) . . . . ?
C72 C67 C66 C65 -176.8(3) . . . . ?
C2 C1 C6 C5 -10.1(5) . . . . ?
C2 C1 C6 C11 163.0(3) . . . . ?
C2 C3 C4 C5 -4.4(7) . . . . ?
C91 C86 C87 C88 -1.7(5) . . . . ?
C91 C90 C89 C88 0.7(6) . . . . ?
C69 C68 C63 C62 66.2(4) . . . . ?
C69 C68 C63 C64 -115.9(3) . . . . ?
C3 C2 C7 C9 -123.6(4) . . . . ?
C3 C2 C7 C10 114.1(4) . . . . ?
C3 C2 C7 C8 -5.3(5) . . . . ?
C21 C16 C17 C18 170.1(4) . . . . ?
C52 C53 C58 C61 176.5(3) . . . . ?
C52 C53 C58 C60 55.2(4) . . . . ?
C52 C53 C58 C59 -62.3(4) . . . . ?
C50 C49 C54 C56 -114.5(4) . . . . ?
C50 C49 C54 C55 122.9(3) . . . . ?
C50 C49 C54 C57 4.5(5) . . . . ?
C40 C39 C44 C43 0.8(5) . . . . ?
C19 C20 C25 C28 120.7(4) . . . . ?
C19 C20 C25 C27 -118.4(4) . . . . ?
C19 C20 C25 C26 3.5(5) . . . . ?
C37 C36 C35 C34 -1.3(7) . . . . ?
C70 C68 C63 C62 -174.8(3) . . . . ?
C70 C68 C63 C64 3.2(4) . . . . ?
C34 C33 C38 C37 -0.9(6) . . . . ?
C85 C80 C81 C82 -1.3(5) . . . . ?
C82 C83 C84 C85 2.2(7) . . . . ?
C43 C42 C41 C40 0.4(6) . . . . ?
C5 C6 C11 C13 -170.7(4) . . . . ?
C5 C6 C11 C14 70.5(4) . . . . ?
C5 C6 C11 C12 -47.3(5) . . . . ?
C17 C16 C21 C22 116.8(4) . . . . ?
C17 C16 C21 C24 -3.5(5) . . . . ?
C17 C16 C21 C23 -121.2(4) . . . . ?
C11 C6 C5 C4 -171.5(4) . . . . ?
C7 C2 C3 C4 172.1(4) . . . . ?
C41 C42 C43 C44 -0.7(6) . . . . ?
C25 C20 C19 C18 -169.2(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.056 0.625 0.553 9.0 1.1 ?
2 0.056 0.875 0.053 9.0 1.1 ?
3 0.500 0.000 0.000 485.3 86.4 ?
4 0.500 0.500 0.500 485.3 86.4 ?
5 0.498 0.707 0.737 11.2 0.5 ?
6 0.498 0.793 0.237 11.2 0.5 ?
7 0.502 0.207 0.763 11.2 0.5 ?
8 0.502 0.293 0.263 11.2 0.5 ?
9 0.944 0.125 0.947 9.0 1.1 ?
10 0.944 0.375 0.447 9.0 1.0 ?
