#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:43:06 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/83/7718395.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_7718395
loop_
_publ_author_name
'Knott, Jackson P.'
'Hsiang, Shou-Jen'
'Hayes, Paul G.'
_publ_section_title
;
 Alkylamido lutetium complexes as prospective lutetium imido precursors:
 synthesis, characterization and ligand design.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6261
_journal_page_last               6273
_journal_paper_doi               10.1039/d5dt00338e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C57 H78 Lu N4 P2 Si, C57 H77 Lu N4 P2 Si, 1[C7H16]'
_chemical_formula_sum            'C121 H171 Lu2 N8 P4 Si2'
_chemical_formula_weight         2267.65
_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   mixed
_audit_creation_date             2025-01-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-16 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                110.2276(10)
_cell_angle_beta                 104.4073(10)
_cell_angle_gamma                92.0411(9)
_cell_formula_units_Z            2
_cell_length_a                   12.31417(13)
_cell_length_b                   21.4332(2)
_cell_length_c                   24.4686(2)
_cell_measurement_reflns_used    64606
_cell_measurement_temperature    107.3(3)
_cell_measurement_theta_max      79.8580
_cell_measurement_theta_min      3.5140
_cell_volume                     5816.38(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      107.3
_diffrn_detector_type            'Pilatus 200/300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -36.00   0.50    0.72    --  -38.50 -19.00 -30.00  142
  2  ω    -53.00  18.00   0.50    0.72    --  -38.50  77.00 -60.00  142
  3  ω    -39.00  30.00   0.50    0.72    --  -38.50  19.00  90.00  138
  4  ω    -40.00  19.00   0.50    0.72    --  -38.50  37.00-150.00  118
  5  ω    -54.00  25.00   0.50    0.72    --  -38.50  77.00  90.00  158
  6  ω      3.00  28.00   0.50    0.72    --  -38.50  37.00 -60.00   50
  7  ω     33.00  59.00   0.50    0.72    --   47.56-125.00 -30.00   52
  8  ω     74.00  99.00   0.50    0.72    --   47.56-125.00 -30.00   50
  9  ω     23.00  98.00   0.50    0.72    --   47.56-125.00-150.00  150
 10  ω    -22.00  43.00   0.50    0.72    --   47.56 -19.00-120.00  130
 11  ω      8.00  59.00   0.50    0.72    --   47.56 -57.00-150.00  102
 12  ω     73.00  99.00   0.50    2.87    --  111.00 -12.00-180.00   52
 13  ω     53.00  86.00   0.50    2.87    --  111.00 -63.00-120.00   66
 14  ω     91.00 117.00   0.50    2.87    --  111.00 -63.00-120.00   52
 15  ω    113.00 140.00   0.50    2.87    --  111.00  37.00 150.00   54
 16  ω     90.00 116.00   0.50    2.87    --  111.00-111.00  30.00   52
 17  ω     80.00 107.00   0.50    2.87    --  111.00 -77.00  60.00   54
 18  ω     58.00 114.00   0.50    2.87    --  111.00 -37.00 -60.00  112
 19  ω     46.00  71.00   0.50    2.87    --  111.00-111.00  90.00   50
 20  ω     48.00  83.00   0.50    2.87    --  111.00-111.00  30.00   70
 21  ω     92.00 121.00   0.50    2.87    --  111.00 -12.00   0.00   58
 22  ω     87.00 113.00   0.50    2.87    --  111.00-111.00  90.00   52
 23  ω     43.00  75.00   0.50    2.87    --  111.00-111.00 -90.00   64
 24  ω     79.00 116.00   0.50    2.87    --  111.00-111.00 -90.00   74
 25  ω    131.00 157.00   0.50    2.87    --  111.00  50.00-180.00   52
 26  ω     79.00 111.00   0.50    2.87    --  111.00-111.00-150.00   64
 27  ω     60.00 121.00   0.50    2.87    --  111.00 -63.00 -60.00  122
 28  ω     53.00  94.00   0.50    2.87    --  111.00 -63.00  60.00   82
 29  ω     99.00 125.00   0.50    2.87    --  111.00 -63.00  60.00   52
 30  ω    102.00 142.00   0.50    2.87    --  111.00 -91.00-120.00   80
 31  ω     86.00 115.00   0.50    2.87    --  111.00-109.00  41.00   58
 32  ω     52.00  77.00   0.50    2.87    --  111.00 -12.00   0.00   50
 33  ω     51.00  77.00   0.50    2.87    --  111.00 -77.00  60.00   52
 34  ω    142.00 172.00   0.50    2.87    --  111.00  50.00-120.00   60
 35  ω     57.00  96.00   0.50    2.87    --  111.00 -37.00  90.00   78
 36  ω     91.00 116.00   0.50    2.87    --  111.00-111.00   0.00   50
 37  ω     44.00  72.00   0.50    2.87    --  111.00 -37.00  30.00   56
 38  ω    151.00 177.00   0.50    2.87    --  111.00  37.00  90.00   52
 39  ω     89.00 115.00   0.50    2.87    --  111.00-111.00-180.00   52
 40  ω     42.00  74.00   0.50    2.87    --  111.00-111.00 120.00   64
 41  ω     83.00 115.00   0.50    2.87    --  111.00-111.00 120.00   64
 42  ω    104.00 167.00   0.50    2.87    --  111.00  12.00-180.00  126
 43  ω     49.00  75.00   0.50    2.87    --  111.00 -91.00  60.00   52
 44  ω     94.00 143.00   0.50    2.87    --  111.00 -91.00  60.00   98
 45  ω     42.00  69.00   0.50    2.87    --  111.00 -25.00-150.00   54
 46  ω     89.00 114.00   0.50    2.87    --  111.00 -25.00-150.00   50
 47  ω     90.00 116.00   0.50    2.87    --  111.00-111.00-120.00   52
 48  ω     84.00 113.00   0.50    2.87    --  111.00-111.00 -30.00   58
 49  ω     49.00  80.00   0.50    2.87    --  111.00 -77.00-120.00   62
 50  ω    101.00 133.00   0.50    2.87    --  111.00 -77.00-120.00   64
 51  ω     69.00 114.00   0.50    2.87    --  111.00 -25.00 120.00   90
 52  ω     62.00  88.00   0.50    2.87    --  111.00 -50.00-120.00   52
 53  ω     85.00 111.00   0.50    2.87    --  111.00 -37.00-150.00   52
 54  ω     93.00 120.00   0.50    2.87    --  111.00 -77.00-150.00   54
 55  ω     46.00  80.00   0.50    2.87    --  111.00 -77.00-150.00   68
 56  ω     57.00 116.00   0.50    2.87    --  111.00 -63.00  90.00  118
 57  ω    120.00 146.00   0.50    2.87    --  111.00  50.00  30.00   52
 58  ω    118.00 175.00   0.50    2.87    --  111.00  37.00  60.00  114
 59  ω     50.00 117.00   0.50    2.87    --  111.00 -50.00  90.00  134
 60  ω     42.00  74.00   0.50    2.87    --  111.00 -91.00-120.00   64
 61  ω     63.00 116.00   0.50    2.87    --  111.00-111.00 150.00  106
 62  ω     55.00  81.00   0.50    2.87    --  111.00 -77.00 -30.00   52
 63  ω    109.00 177.00   0.50    2.87    --  111.00  37.00   0.00  136
 64  ω    113.00 139.00   0.50    2.87    --  111.00 178.00 -60.00   52
 65  ω     52.00 113.00   0.50    2.87    --  111.00 -50.00 -60.00  122
 66  ω     80.00 106.00   0.50    2.87    --  111.00 178.00 -60.00   52
 67  ω     44.00  69.00   0.50    2.87    --  111.00 -25.00  60.00   50
 68  ω     43.00  72.00   0.50    2.87    --  111.00 -91.00 -30.00   58
 69  ω     94.00 127.00   0.50    2.87    --  111.00 -91.00 -30.00   66
 70  ω     88.00 122.00   0.50    2.87    --  111.00  77.00  90.00   68
 71  ω    150.00 176.00   0.50    2.87    --  111.00  77.00  90.00   52
 72  ω     55.00  85.00   0.50    2.87    --  111.00 -77.00-180.00   60
 73  ω     60.00  86.00   0.50    2.87    --  111.00 -91.00  30.00   52
 74  ω    114.00 139.00   0.50    2.87    --  111.00  50.00-120.00   50
 75  ω    102.00 132.00   0.50    2.87    --  111.00 -77.00 -30.00   60
 76  ω    128.00 172.00   0.50    2.87    --  111.00  37.00-150.00   88
 77  ω    127.00 176.00   0.50    2.87    --  111.00  25.00  30.00   98
 78  ω     45.00  85.00   0.50    2.87    --  111.00 -37.00-180.00   80
 79  ω     45.00  78.00   0.50    2.87    --  111.00 -37.00-150.00   66
 80  ω    101.00 127.00   0.50    2.87    --  111.00 -77.00   0.00   52
 81  ω    100.00 132.00   0.50    2.87    --  111.00 -77.00 150.00   64
 82  ω    116.00 154.00   0.50    2.87    --  111.00  50.00 -30.00   76
 83  ω    118.00 144.00   0.50    2.87    --  111.00  37.00-180.00   52
 84  ω    111.00 136.00   0.50    2.87    --  111.00  37.00 -60.00   50
 85  ω    150.00 177.00   0.50    2.87    --  111.00  37.00 -60.00   54
 86  ω    121.00 147.00   0.50    2.87    --  111.00  37.00  30.00   52
 87  ω    108.00 156.00   0.50    2.87    --  111.00  37.00 120.00   96
 88  ω    117.00 142.00   0.50    2.87    --  111.00  25.00-180.00   50
 89  ω    126.00 154.00   0.50    2.87    --  111.00  25.00-120.00   56
 90  ω    113.00 159.00   0.50    2.87    --  111.00  25.00 -30.00   92
 91  ω     78.00 109.00   0.50    2.87    --  111.00-111.00 -60.00   62
 92  ω    102.00 148.00   0.50    2.87    --  111.00 109.00 137.00   92
 93  ω    153.00 178.00   0.50    2.87    --  111.00 111.00  60.00   50
 94  ω     91.00 117.00   0.50    2.87    --  111.00 -63.00 -30.00   52
 95  ω     59.00  85.00   0.50    2.87    --  111.00 -63.00  30.00   52
 96  ω    138.00 175.00   0.50    2.87    --  111.00  77.00-150.00   74
 97  ω     77.00 103.00   0.50    2.87    --  111.00 -91.00   0.00   52
 98  ω     42.00 100.00   0.50    2.87    --  111.00 -91.00-150.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Pilatus 200/300K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            131024
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.409
_diffrn_reflns_theta_min         3.492
_exptl_absorpt_coefficient_mu    4.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             2366
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.392
_refine_diff_density_min         -3.251
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1209
_refine_ls_number_reflns         25332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0584
_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)+(0.1026P)²+12.9419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22477
_reflns_number_total             25332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00338e2.cif
_cod_data_source_block           ph18030
_cod_depositor_comments
'Adding full bibliography for 7718388--7718395.cif.'
_cod_original_cell_volume        5816.40(11)
_cod_database_code               7718395
_shelx_shelxl_version_number     2019/3
_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   0.883
_shelx_estimated_absorpt_t_min   0.815
_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.a Ternary CH refined with riding coordinates:
 C8A(H8A), C11A(H11A), C23(H23), C8(H8), C14A(H14A), C14(H14), C5(H5),
 C32A(H32A), C11(H11), C32(H32), C5A(H5A), C58(H58)
2.b Secondary CH2 refined with riding coordinates:
 C35A(H35B,H35A), C35(H35C,H35D)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C28A(H28A), C30A(H30A), C29A(H29A), C27A(H27A), C42(H42), C21(H21),
 C29(H29), C51A(H51A), C53A(H53A), C45A(H45A), C57(H57), C49A(H49A), C41A(H41A),
  C30(H30), C21A(H21A), C48A(H48A), C50A(H50A), C19(H19), C27(H27), C41(H41),
 C57A(H57A), C20(H20), C55(H55), C47A(H47A), C54A(H54A), C54(H54), C55A(H55A),
 C18A(H18A), C42A(H42A), C44A(H44A), C3A(H3A), C53(H53), C28(H28), C43(H43),
 C3(H3), C19A(H19A), C2A(H2A), C50(H50), C56(H56), C51(H51), C47(H47), C2(H2),
 C48(H48), C43A(H43A), C44(H44), C56A(H56A), C49(H49), C45(H45), C20A(H20A)
2.d Idealised Me refined as rotating group:
 C13A(H13A,H13B,H13C), C12A(H12A,H12B,H12C), C16A(H16A,H16B,H16C), C6(H6A,H6B,
 H6C), C6A(H6AA,H6AB,H6AC), C9A(H9AA,H9AB,H9AC), C15(H15D,H15E,H15F), C7(H7A,
 H7B,H7C), C15A(H15A,H15B,H15C), C13(H13D,H13E,H13F), C16(H16D,H16E,H16F),
 C10(H10D,H10E,H10F), C9(H9A,H9B,H9C), C36(H36D,H36E,H36F), C33(H33D,H33E,H33F),
  C38A(H38A,H38B,H38C), C36A(H36A,H36B,H36C), C34(H34D,H34E,H34F), C25(H25A,
 H25B,H25C), C10A(H10A,H10B,H10C), C33A(H33A,H33B,H33C), C37A(H37A,H37B,H37C),
 C34A(H34A,H34B,H34C), C37(H37D,H37E,H37F), C12(H12D,H12E,H12F), C38(H38D,H38E,
 H38F), C24(H24A,H24B,H24C), C7A(H7AA,H7AB,H7AC), C60(H60A,H60B,H60C), C59(H59A,
 H59B,H59C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Lu1A Lu 0.11158(2) -0.36616(2) 0.72561(2) 0.02266(7) Uani 1 1 d . . . . .
Lu1 Lu 0.58556(2) 0.11631(2) 0.73377(2) 0.02456(7) Uani 1 1 d . . . . .
P1A P -0.05373(8) -0.29274(5) 0.63192(4) 0.02462(18) Uani 1 1 d . . . . .
P1 P 0.40124(9) 0.19509(5) 0.65272(5) 0.0303(2) Uani 1 1 d . . . . .
P2 P 0.41351(9) 0.09580(5) 0.82160(5) 0.0294(2) Uani 1 1 d . . . . .
P2A P -0.06777(9) -0.35937(6) 0.81647(5) 0.0310(2) Uani 1 1 d . . . . .
Si1 Si 0.71909(11) -0.02774(6) 0.65132(6) 0.0345(2) Uani 1 1 d . . . . .
Si1A Si 0.21086(11) -0.52937(6) 0.65290(6) 0.0376(3) Uani 1 1 d . . . . .
N4A N 0.2904(3) -0.33127(18) 0.76378(16) 0.0263(6) Uani 1 1 d . . . . .
N1A N -0.0507(3) -0.31612(18) 0.73069(15) 0.0268(6) Uani 1 1 d . . . . .
N2 N 0.5176(3) 0.16189(17) 0.65908(14) 0.0276(7) Uani 1 1 d . . . . .
N2A N 0.0574(3) -0.32946(17) 0.64313(14) 0.0252(6) Uani 1 1 d . . . . .
N4 N 0.7597(3) 0.16104(19) 0.76798(16) 0.0296(7) Uani 1 1 d . . . . .
N1 N 0.4129(3) 0.15362(18) 0.74303(15) 0.0286(7) Uani 1 1 d . . . . .
N3 N 0.5384(3) 0.09030(18) 0.81098(15) 0.0284(7) Uani 1 1 d . . . . .
N3A N 0.0505(3) -0.38266(18) 0.80362(16) 0.0275(7) Uani 1 1 d . . . . .
C18 C 0.6016(4) -0.0114(2) 0.8272(2) 0.0371(9) Uani 1 1 d . . . . .
H18 H 0.542358 -0.038527 0.792914 0.045 Uiso 1 1 calc R U . . .
C39A C 0.3734(3) -0.2713(2) 0.80104(18) 0.0285(8) Uani 1 1 d . . . . .
C4A C -0.1037(3) -0.3061(2) 0.77502(18) 0.0315(8) Uani 1 1 d . . . . .
C28A C 0.0673(3) -0.4026(2) 0.54078(19) 0.0293(8) Uani 1 1 d . . . . .
H28A H -0.004709 -0.426429 0.533309 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7644(4) -0.0033(3) 0.9103(2) 0.0370(9) Uani 1 1 d . . . . .
C46A C 0.4718(3) -0.2846(2) 0.84685(18) 0.0301(8) Uani 1 1 d . . . . .
C13A C -0.2763(3) -0.3075(2) 0.5584(2) 0.0354(9) Uani 1 1 d . . . . .
H13A H -0.300443 -0.290397 0.595506 0.053 Uiso 1 1 calc R U . . .
H13B H -0.338522 -0.338264 0.525441 0.053 Uiso 1 1 calc R U . . .
H13C H -0.255143 -0.269971 0.547303 0.053 Uiso 1 1 calc R U . . .
C31A C 0.2306(4) -0.3884(2) 0.50550(19) 0.0311(8) Uani 1 1 d . . . . .
C30A C 0.1246(4) -0.4205(2) 0.49631(19) 0.0311(8) Uani 1 1 d . . . . .
H30A H 0.089840 -0.455647 0.458614 0.037 Uiso 1 1 calc R U . . .
C39 C 0.8328(4) 0.2232(2) 0.81078(18) 0.0327(9) Uani 1 1 d . . . . .
C4 C 0.3596(4) 0.1517(2) 0.78547(19) 0.0318(8) Uani 1 1 d . . . . .
C29A C 0.2796(4) -0.3374(2) 0.5615(2) 0.0325(8) Uani 1 1 d . . . . .
H29A H 0.352808 -0.314821 0.569202 0.039 Uiso 1 1 calc R U . . .
C27A C 0.2229(4) -0.3188(2) 0.60638(18) 0.0295(8) Uani 1 1 d . . . . .
H27A H 0.258685 -0.284267 0.644374 0.035 Uiso 1 1 calc R U . . .
C1 C 0.3588(4) 0.1950(2) 0.7171(2) 0.0335(9) Uani 1 1 d . . . . .
C42 C 1.0383(5) 0.1382(4) 0.8984(2) 0.0526(14) Uani 1 1 d . . . . .
H42 H 1.037730 0.097440 0.905749 0.063 Uiso 1 1 calc R U . . .
C1A C -0.0942(3) -0.2767(2) 0.69962(18) 0.0289(8) Uani 1 1 d . . . . .
C21 C 0.7802(4) 0.0654(2) 0.9247(2) 0.0343(9) Uani 1 1 d . . . . .
H21 H 0.842320 0.092175 0.957391 0.041 Uiso 1 1 calc R U . . .
C52A C 0.3086(3) -0.2181(2) 0.83456(19) 0.0302(8) Uani 1 1 d . . . . .
C40 C 0.9418(4) 0.2093(3) 0.84982(19) 0.0378(10) Uani 1 1 d . . . . .
C29 C 0.5816(4) 0.0878(2) 0.5101(2) 0.0387(10) Uani 1 1 d . . . . .
H29 H 0.548886 0.053138 0.471734 0.046 Uiso 1 1 calc R U . . .
C51A C 0.5724(4) -0.2396(2) 0.8750(2) 0.0344(9) Uani 1 1 d . . . . .
H51A H 0.581311 -0.201706 0.864057 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6138(4) 0.0573(2) 0.84311(19) 0.0301(8) Uani 1 1 d . . . . .
C26A C 0.1148(3) -0.3500(2) 0.59636(18) 0.0267(7) Uani 1 1 d . . . . .
C40A C 0.4264(3) -0.2484(2) 0.75870(19) 0.0306(8) Uani 1 1 d . . . . .
C53A C 0.3458(4) -0.1804(3) 0.8965(2) 0.0408(10) Uani 1 1 d . . . . .
H53A H 0.415172 -0.187264 0.919871 0.049 Uiso 1 1 calc R U . . .
C35A C 0.0948(4) -0.4798(2) 0.66584(19) 0.0331(9) Uani 1 1 d . . . . .
H35B H 0.048380 -0.503773 0.682011 0.040 Uiso 1 1 calc R U . . .
H35A H 0.047774 -0.484568 0.625047 0.040 Uiso 1 1 calc R U . . .
C45A C 0.4155(4) -0.1874(2) 0.7508(2) 0.0374(9) Uani 1 1 d . . . . .
H45A H 0.377094 -0.155592 0.774071 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6810(4) 0.1263(2) 0.5192(2) 0.0391(10) Uani 1 1 d . . . . .
C57 C 0.8302(5) 0.3262(3) 0.7779(2) 0.0442(11) Uani 1 1 d . . . . .
H57 H 0.784609 0.345601 0.803809 0.053 Uiso 1 1 calc R U . . .
C49A C 0.6466(4) -0.3048(3) 0.9353(2) 0.0393(10) Uani 1 1 d . . . . .
H49A H 0.704953 -0.311237 0.965767 0.047 Uiso 1 1 calc R U . . .
C41A C 0.4854(4) -0.2934(3) 0.7244(2) 0.0360(9) Uani 1 1 d . . . . .
H41A H 0.494641 -0.335168 0.729264 0.043 Uiso 1 1 calc R U . . .
C30 C 0.7262(4) 0.1777(3) 0.5758(2) 0.0400(10) Uani 1 1 d . . . . .
H30 H 0.794355 0.205195 0.583016 0.048 Uiso 1 1 calc R U . . .
C8A C -0.0622(4) -0.3123(3) 0.8953(2) 0.0380(10) Uani 1 1 d . . . . .
H8A H -0.134326 -0.292222 0.895229 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5910(4) 0.0065(2) 0.6699(2) 0.0342(9) Uani 1 1 d . . . . .
H35C H 0.559559 -0.023467 0.686827 0.041 Uiso 1 1 calc R U . . .
H35D H 0.535724 -0.000406 0.630518 0.041 Uiso 1 1 calc R U . . .
C11A C -0.1737(3) -0.3452(2) 0.56920(18) 0.0280(8) Uani 1 1 d . . . . .
H11A H -0.148301 -0.360136 0.531435 0.034 Uiso 1 1 calc R U . . .
C21A C 0.2721(5) -0.4408(2) 0.9016(2) 0.0419(11) Uani 1 1 d . . . . .
H21A H 0.342083 -0.422206 0.931869 0.050 Uiso 1 1 calc R U . . .
C48A C 0.5487(4) -0.3502(3) 0.9073(2) 0.0386(10) Uani 1 1 d . . . . .
H48A H 0.540507 -0.388497 0.917839 0.046 Uiso 1 1 calc R U . . .
C50A C 0.6592(4) -0.2496(2) 0.9186(2) 0.0396(10) Uani 1 1 d . . . . .
H50A H 0.726989 -0.218900 0.937015 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8415(4) -0.0354(3) 0.9492(2) 0.0446(11) Uani 1 1 d . . . . .
H23 H 0.905179 -0.000147 0.978262 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7060(4) 0.0956(2) 0.8916(2) 0.0338(9) Uani 1 1 d . . . . .
H19 H 0.718199 0.142857 0.902173 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6730(4) 0.1892(2) 0.62171(19) 0.0338(9) Uani 1 1 d . . . . .
H27 H 0.705891 0.223855 0.660042 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4065(4) 0.1275(3) 0.8999(2) 0.0396(10) Uani 1 1 d . . . . .
H8 H 0.326185 0.134529 0.898497 0.048 Uiso 1 1 calc R U . . .
C41 C 0.9439(4) 0.1499(3) 0.8605(2) 0.0402(10) Uani 1 1 d . . . . .
H41 H 0.879376 0.116591 0.841509 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5716(4) 0.1503(2) 0.61176(19) 0.0302(8) Uani 1 1 d . . . . .
C46 C 0.7622(4) 0.2611(2) 0.85257(18) 0.0326(9) Uani 1 1 d . . . . .
C57A C 0.2054(4) -0.2066(2) 0.8020(2) 0.0349(9) Uani 1 1 d . . . . .
H57A H 0.177721 -0.231627 0.759724 0.042 Uiso 1 1 calc R U . . .
C12A C -0.2083(4) -0.4079(2) 0.5806(2) 0.0328(9) Uani 1 1 d . . . . .
H12A H -0.140762 -0.428137 0.592867 0.049 Uiso 1 1 calc R U . . .
H12B H -0.260072 -0.440287 0.543406 0.049 Uiso 1 1 calc R U . . .
H12C H -0.246151 -0.395428 0.612948 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6752(4) -0.0418(2) 0.8608(2) 0.0406(10) Uani 1 1 d . . . . .
H20 H 0.664144 -0.089149 0.849630 0.049 Uiso 1 1 calc R U . . .
C55 C 0.9272(5) 0.3330(3) 0.7057(3) 0.0550(14) Uani 1 1 d . . . . .
H55 H 0.946998 0.355877 0.681828 0.066 Uiso 1 1 calc R U . . .
C47A C 0.4613(3) -0.3398(2) 0.86330(19) 0.0311(8) Uani 1 1 d . . . . .
H47A H 0.394124 -0.371068 0.844544 0.037 Uiso 1 1 calc R U . . .
C16A C 0.0638(4) -0.1658(2) 0.6674(2) 0.0392(10) Uani 1 1 d . . . . .
H16A H 0.050487 -0.156553 0.707166 0.059 Uiso 1 1 calc R U . . .
H16B H 0.069700 -0.123935 0.659967 0.059 Uiso 1 1 calc R U . . .
H16C H 0.134237 -0.185539 0.666647 0.059 Uiso 1 1 calc R U . . .
C54A C 0.2839(5) -0.1332(3) 0.9246(2) 0.0494(13) Uani 1 1 d . . . . .
H54A H 0.311410 -0.108118 0.966898 0.059 Uiso 1 1 calc R U . . .
C14A C -0.0345(4) -0.2149(2) 0.6183(2) 0.0322(8) Uani 1 1 d . . . . .
H14A H -0.104598 -0.193282 0.621115 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3060(4) -0.0106(3) 0.7165(2) 0.0436(11) Uani 1 1 d . . . . .
H6A H 0.263895 0.018484 0.698034 0.065 Uiso 1 1 calc R U . . .
H6B H 0.265414 -0.056264 0.697730 0.065 Uiso 1 1 calc R U . . .
H6C H 0.381459 -0.010925 0.710067 0.065 Uiso 1 1 calc R U . . .
C6A C -0.1996(4) -0.4667(3) 0.7190(2) 0.0428(11) Uani 1 1 d . . . . .
H6AA H -0.226829 -0.437705 0.696565 0.064 Uiso 1 1 calc R U . . .
H6AB H -0.254735 -0.506997 0.704587 0.064 Uiso 1 1 calc R U . . .
H6AC H -0.126876 -0.479667 0.712637 0.064 Uiso 1 1 calc R U . . .
C54 C 0.9670(5) 0.2730(3) 0.7040(2) 0.0489(12) Uani 1 1 d . . . . .
H54 H 1.015708 0.255040 0.679547 0.059 Uiso 1 1 calc R U . . .
C55A C 0.1824(4) -0.1219(3) 0.8920(2) 0.0472(12) Uani 1 1 d . . . . .
H55A H 0.140512 -0.089059 0.911442 0.057 Uiso 1 1 calc R U . . .
C18A C 0.0693(7) -0.4920(3) 0.8148(3) 0.0644(19) Uani 1 1 d . . . . .
H18A H -0.000065 -0.510972 0.784222 0.077 Uiso 1 1 calc R U . . .
C9A C 0.0346(4) -0.2541(2) 0.9236(2) 0.0374(9) Uani 1 1 d . . . . .
H9AA H 0.107032 -0.271938 0.925059 0.056 Uiso 1 1 calc R U . . .
H9AB H 0.032900 -0.227201 0.964880 0.056 Uiso 1 1 calc R U . . .
H9AC H 0.025970 -0.225908 0.899103 0.056 Uiso 1 1 calc R U . . .
C42A C 0.5306(4) -0.2779(3) 0.6835(2) 0.0420(10) Uani 1 1 d . . . . .
H42A H 0.570960 -0.308879 0.660763 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4130(5) 0.2798(2) 0.6520(2) 0.0401(10) Uani 1 1 d . . . . .
H14 H 0.340815 0.297973 0.656764 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4282(5) 0.2806(3) 0.5913(3) 0.0484(12) Uani 1 1 d . . . . .
H15D H 0.499849 0.264496 0.586157 0.073 Uiso 1 1 calc R U . . .
H15E H 0.428886 0.326425 0.591677 0.073 Uiso 1 1 calc R U . . .
H15F H 0.365431 0.251202 0.557749 0.073 Uiso 1 1 calc R U . . .
C44A C 0.4602(5) -0.1724(3) 0.7092(2) 0.0453(11) Uani 1 1 d . . . . .
H44A H 0.451290 -0.130820 0.704005 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3172(4) 0.0160(2) 0.7844(2) 0.0357(9) Uani 1 1 d . . . . .
H5 H 0.352262 -0.017227 0.801234 0.043 Uiso 1 1 calc R U . . .
C17A C 0.1065(4) -0.4247(2) 0.83206(19) 0.0348(9) Uani 1 1 d . . . . .
C3A C -0.1805(4) -0.2604(3) 0.7722(2) 0.0377(10) Uani 1 1 d . . . . .
H3A H -0.227597 -0.245150 0.798262 0.045 Uiso 1 1 calc R U . . .
C32A C 0.2907(4) -0.4079(2) 0.4561(2) 0.0388(10) Uani 1 1 d . . . . .
H32A H 0.246527 -0.449815 0.423059 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2003(4) 0.0228(3) 0.7965(3) 0.0505(13) Uani 1 1 d . . . . .
H7A H 0.208441 0.032381 0.839564 0.076 Uiso 1 1 calc R U . . .
H7B H 0.149510 -0.019154 0.772035 0.076 Uiso 1 1 calc R U . . .
H7C H 0.168720 0.059587 0.785499 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2857(4) 0.1457(2) 0.5859(2) 0.0370(9) Uani 1 1 d . . . . .
H11 H 0.312293 0.139474 0.549132 0.044 Uiso 1 1 calc R U . . .
C53 C 0.9359(4) 0.2391(3) 0.7381(2) 0.0412(10) Uani 1 1 d . . . . .
H53 H 0.961788 0.197240 0.735699 0.049 Uiso 1 1 calc R U . . .
C28 C 0.5281(4) 0.0985(2) 0.5556(2) 0.0359(9) Uani 1 1 d . . . . .
H28 H 0.460859 0.070153 0.548366 0.043 Uiso 1 1 calc R U . . .
C43 C 1.1338(4) 0.1861(4) 0.9256(2) 0.0620(19) Uani 1 1 d . . . . .
H43 H 1.198713 0.178219 0.951606 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2721(4) 0.1905(3) 0.7860(2) 0.0377(9) Uani 1 1 d . . . . .
H3 H 0.222081 0.196427 0.810883 0.045 Uiso 1 1 calc R U . . .
C15A C -0.0234(5) -0.2275(3) 0.5545(2) 0.0414(10) Uani 1 1 d . . . . .
H15A H 0.046918 -0.246296 0.550628 0.062 Uiso 1 1 calc R U . . .
H15B H -0.022115 -0.185132 0.547658 0.062 Uiso 1 1 calc R U . . .
H15C H -0.087968 -0.259287 0.524445 0.062 Uiso 1 1 calc R U . . .
C19A C 0.2110(4) -0.3996(2) 0.87653(19) 0.0311(8) Uani 1 1 d . . . . .
H19A H 0.240016 -0.353592 0.889567 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1784(5) 0.1800(3) 0.5796(3) 0.0501(13) Uani 1 1 d . . . . .
H13D H 0.150245 0.186453 0.615035 0.075 Uiso 1 1 calc R U . . .
H13E H 0.120404 0.151829 0.542786 0.075 Uiso 1 1 calc R U . . .
H13F H 0.196110 0.223707 0.577075 0.075 Uiso 1 1 calc R U . . .
C16 C 0.5092(5) 0.3256(3) 0.7060(3) 0.0484(12) Uani 1 1 d . . . . .
H16D H 0.496277 0.325316 0.743800 0.073 Uiso 1 1 calc R U . . .
H16E H 0.511511 0.371431 0.706184 0.073 Uiso 1 1 calc R U . . .
H16F H 0.581420 0.309256 0.702329 0.073 Uiso 1 1 calc R U . . .
C2A C -0.1748(4) -0.2413(2) 0.7241(2) 0.0344(9) Uani 1 1 d . . . . .
H2A H -0.217002 -0.210569 0.710594 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4361(5) 0.0778(3) 0.9325(2) 0.0482(12) Uani 1 1 d . . . . .
H10D H 0.384711 0.035667 0.910005 0.072 Uiso 1 1 calc R U . . .
H10E H 0.428004 0.097069 0.973651 0.072 Uiso 1 1 calc R U . . .
H10F H 0.514236 0.069019 0.934482 0.072 Uiso 1 1 calc R U . . .
C50 C 0.5807(4) 0.2982(2) 0.8611(2) 0.0386(10) Uani 1 1 d . . . . .
H50 H 0.504370 0.300506 0.842283 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4782(5) 0.1959(3) 0.9361(2) 0.0470(12) Uani 1 1 d . . . . .
H9A H 0.558296 0.191091 0.939850 0.071 Uiso 1 1 calc R U . . .
H9B H 0.466621 0.213641 0.976619 0.071 Uiso 1 1 calc R U . . .
H9C H 0.455725 0.226920 0.915130 0.071 Uiso 1 1 calc R U . . .
C32 C 0.7365(5) 0.1136(3) 0.4683(2) 0.0441(11) Uani 1 1 d . . . . .
H32 H 0.697814 0.070083 0.435646 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6914(5) -0.1152(3) 0.5924(2) 0.0458(11) Uani 1 1 d . . . . .
H36D H 0.669666 -0.147213 0.609626 0.069 Uiso 1 1 calc R U . . .
H36E H 0.760136 -0.126406 0.579902 0.069 Uiso 1 1 calc R U . . .
H36F H 0.630069 -0.117595 0.557187 0.069 Uiso 1 1 calc R U . . .
C56 C 0.8585(6) 0.3593(3) 0.7424(3) 0.0544(14) Uani 1 1 d . . . . .
H56 H 0.830398 0.400246 0.743555 0.065 Uiso 1 1 calc R U . . .
C51 C 0.6506(4) 0.2665(2) 0.8261(2) 0.0349(9) Uani 1 1 d . . . . .
H51 H 0.621450 0.248127 0.783145 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7194(6) 0.1681(3) 0.4409(3) 0.0541(14) Uani 1 1 d . . . . .
H33D H 0.638261 0.170231 0.426897 0.081 Uiso 1 1 calc R U . . .
H33E H 0.751840 0.157318 0.406506 0.081 Uiso 1 1 calc R U . . .
H33F H 0.756957 0.211547 0.471680 0.081 Uiso 1 1 calc R U . . .
C38A C 0.3110(6) -0.5251(3) 0.7260(3) 0.069(2) Uani 1 1 d . . . . .
H38A H 0.343007 -0.478360 0.750630 0.104 Uiso 1 1 calc R U . . .
H38B H 0.372050 -0.551702 0.717395 0.104 Uiso 1 1 calc R U . . .
H38C H 0.270185 -0.543165 0.748088 0.104 Uiso 1 1 calc R U . . .
C47 C 0.8028(4) 0.2889(3) 0.9157(2) 0.0413(10) Uani 1 1 d . . . . .
H47 H 0.878340 0.285628 0.935044 0.050 Uiso 1 1 calc R U . . .
C36A C 0.1602(6) -0.6214(3) 0.6065(3) 0.0534(14) Uani 1 1 d . . . . .
H36A H 0.132198 -0.642399 0.631055 0.080 Uiso 1 1 calc R U . . .
H36B H 0.223032 -0.643454 0.594087 0.080 Uiso 1 1 calc R U . . .
H36C H 0.098997 -0.625868 0.570486 0.080 Uiso 1 1 calc R U . . .
C2 C 0.2721(4) 0.2192(2) 0.7426(2) 0.0380(10) Uani 1 1 d . . . . .
H2 H 0.222930 0.249176 0.732595 0.046 Uiso 1 1 calc R U . . .
C34 C 0.8600(5) 0.1065(3) 0.4883(3) 0.0510(12) Uani 1 1 d . . . . .
H34D H 0.902163 0.149953 0.516899 0.077 Uiso 1 1 calc R U . . .
H34E H 0.889667 0.091345 0.452879 0.077 Uiso 1 1 calc R U . . .
H34F H 0.868580 0.073570 0.508090 0.077 Uiso 1 1 calc R U . . .
C25 C 0.7787(6) -0.0586(3) 0.9860(3) 0.0597(16) Uani 1 1 d . . . . .
H25A H 0.753068 -0.019992 1.012835 0.089 Uiso 1 1 calc R U . . .
H25B H 0.829176 -0.079353 1.010414 0.089 Uiso 1 1 calc R U . . .
H25C H 0.713090 -0.091400 0.958647 0.089 Uiso 1 1 calc R U . . .
C52 C 0.8671(4) 0.2654(2) 0.77600(19) 0.0356(9) Uani 1 1 d . . . . .
C10A C -0.0547(5) -0.3561(3) 0.9336(2) 0.0509(13) Uani 1 1 d . . . . .
H10A H -0.119593 -0.391541 0.915556 0.076 Uiso 1 1 calc R U . . .
H10B H -0.055085 -0.328418 0.974905 0.076 Uiso 1 1 calc R U . . .
H10C H 0.015528 -0.376422 0.934965 0.076 Uiso 1 1 calc R U . . .
C48 C 0.7332(5) 0.3216(3) 0.9505(2) 0.0473(12) Uani 1 1 d . . . . .
H48 H 0.762299 0.340739 0.993369 0.057 Uiso 1 1 calc R U . . .
C43A C 0.5174(4) -0.2176(3) 0.6755(2) 0.0468(12) Uani 1 1 d . . . . .
H43A H 0.547438 -0.207305 0.646938 0.056 Uiso 1 1 calc R U . . .
C33A C 0.2918(7) -0.3536(3) 0.4291(3) 0.0666(19) Uani 1 1 d . . . . .
H33A H 0.214264 -0.344510 0.415396 0.100 Uiso 1 1 calc R U . . .
H33B H 0.323765 -0.368945 0.394533 0.100 Uiso 1 1 calc R U . . .
H33C H 0.337974 -0.312517 0.459927 0.100 Uiso 1 1 calc R U . . .
C44 C 1.1340(4) 0.2448(4) 0.9149(2) 0.0602(18) Uani 1 1 d . . . . .
H44 H 1.199662 0.277207 0.932953 0.072 Uiso 1 1 calc R U . . .
C56A C 0.1427(4) -0.1597(3) 0.8300(2) 0.0401(10) Uani 1 1 d . . . . .
H56A H 0.072666 -0.153172 0.806980 0.048 Uiso 1 1 calc R U . . .
C5A C -0.1843(4) -0.4287(3) 0.7868(2) 0.0465(12) Uani 1 1 d . . . . .
H5A H -0.163716 -0.460391 0.808431 0.056 Uiso 1 1 calc R U . . .
C37A C 0.2936(6) -0.4986(3) 0.6102(3) 0.0588(15) Uani 1 1 d . . . . .
H37A H 0.243198 -0.501827 0.571138 0.088 Uiso 1 1 calc R U . . .
H37B H 0.354206 -0.526191 0.603325 0.088 Uiso 1 1 calc R U . . .
H37C H 0.326524 -0.451765 0.633912 0.088 Uiso 1 1 calc R U . . .
C49 C 0.6237(5) 0.3264(3) 0.9240(2) 0.0476(12) Uani 1 1 d . . . . .
H49 H 0.577288 0.348891 0.948343 0.057 Uiso 1 1 calc R U . . .
C45 C 1.0384(4) 0.2570(3) 0.8778(2) 0.0499(13) Uani 1 1 d . . . . .
H45 H 1.038772 0.298259 0.871361 0.060 Uiso 1 1 calc R U . . .
C34A C 0.4106(5) -0.4229(3) 0.4782(3) 0.0592(16) Uani 1 1 d . . . . .
H34A H 0.456962 -0.382031 0.509386 0.089 Uiso 1 1 calc R U . . .
H34B H 0.443641 -0.438308 0.444023 0.089 Uiso 1 1 calc R U . . .
H34C H 0.408245 -0.457878 0.495271 0.089 Uiso 1 1 calc R U . . .
C37 C 0.7932(6) 0.0242(3) 0.6195(3) 0.0608(16) Uani 1 1 d . . . . .
H37D H 0.745309 0.020424 0.579690 0.091 Uiso 1 1 calc R U . . .
H37E H 0.865166 0.007829 0.615284 0.091 Uiso 1 1 calc R U . . .
H37F H 0.807786 0.071240 0.647020 0.091 Uiso 1 1 calc R U . . .
C22A C 0.2346(8) -0.5078(3) 0.8841(3) 0.072(2) Uani 1 1 d . . . . .
C12 C 0.2579(4) 0.0766(3) 0.5873(2) 0.0440(11) Uani 1 1 d . . . . .
H12D H 0.328005 0.057264 0.596334 0.066 Uiso 1 1 calc R U . . .
H12E H 0.208344 0.047431 0.547772 0.066 Uiso 1 1 calc R U . . .
H12F H 0.219485 0.080728 0.618740 0.066 Uiso 1 1 calc R U . . .
C38 C 0.8213(6) -0.0317(4) 0.7207(3) 0.0651(18) Uani 1 1 d . . . . .
H38D H 0.840568 0.013170 0.752582 0.098 Uiso 1 1 calc R U . . .
H38E H 0.890189 -0.047593 0.710813 0.098 Uiso 1 1 calc R U . . .
H38F H 0.786661 -0.062578 0.735093 0.098 Uiso 1 1 calc R U . . .
C24 C 0.8922(7) -0.0924(4) 0.9124(4) 0.081(2) Uani 1 1 d . . . . .
H24A H 0.831493 -0.127007 0.882211 0.121 Uiso 1 1 calc R U . . .
H24B H 0.939844 -0.111708 0.939245 0.121 Uiso 1 1 calc R U . . .
H24C H 0.938284 -0.075710 0.891681 0.121 Uiso 1 1 calc R U . . .
C7A C -0.2958(5) -0.4042(5) 0.7971(3) 0.083(3) Uani 1 1 d . . . . .
H7AA H -0.288503 -0.385809 0.840688 0.125 Uiso 1 1 calc R U . . .
H7AB H -0.357019 -0.441870 0.777037 0.125 Uiso 1 1 calc R U . . .
H7AC H -0.312930 -0.369245 0.780138 0.125 Uiso 1 1 calc R U . . .
C20A C 0.1306(9) -0.5328(3) 0.8411(3) 0.094(3) Uani 1 1 d . . . . .
H20A H 0.100694 -0.578470 0.829457 0.113 Uiso 1 1 calc R U . . .
H4 H 0.802(7) 0.142(4) 0.751(4) 0.07(2) Uiso 1 1 d . . . . .
H4A H 0.333(5) -0.357(3) 0.751(3) 0.037(15) Uiso 1 1 d . . . . .
C58 C 0.3042(15) -0.5538(4) 0.9093(3) 0.186(9) Uani 1 1 d . . . . .
H58 H 0.249019 -0.557031 0.932379 0.223 Uiso 1 1 calc R U . . .
C60 C 0.3831(9) -0.5262(6) 0.9596(6) 0.108(3) Uani 1 1 d . . . . .
H60A H 0.457144 -0.529694 0.951500 0.163 Uiso 1 1 calc R U . . .
H60B H 0.377378 -0.549198 0.987333 0.163 Uiso 1 1 calc R U . . .
H60C H 0.374681 -0.478832 0.978130 0.163 Uiso 1 1 calc R U . . .
C59 C 0.2880(7) -0.6179(4) 0.8826(8) 0.165(8) Uani 1 1 d . . . . .
H59A H 0.214886 -0.635675 0.884115 0.248 Uiso 1 1 calc R U . . .
H59B H 0.348561 -0.637289 0.903032 0.248 Uiso 1 1 calc R U . . .
H59C H 0.288244 -0.629524 0.840192 0.248 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 0.0181 0.0091 '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'
Lu Lu -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
N4A Lu1A N1A 134.48(13) . . ?
N4A Lu1A N2A 104.52(12) . . ?
N4A Lu1A N3A 105.36(13) . . ?
N4A Lu1A C35A 106.48(15) . . ?
N1A Lu1A N2A 71.47(12) . . ?
N1A Lu1A N3A 72.34(12) . . ?
N1A Lu1A C35A 119.02(14) . . ?
N3A Lu1A N2A 143.20(12) . . ?
C35A Lu1A N2A 95.47(13) . . ?
C35A Lu1A N3A 96.18(15) . . ?
N4 Lu1 N2 100.97(13) . . ?
N4 Lu1 N1 135.46(14) . . ?
N4 Lu1 N3 107.22(13) . . ?
N4 Lu1 C35 104.05(16) . . ?
N1 Lu1 N2 71.36(12) . . ?
N1 Lu1 N3 71.35(12) . . ?
N1 Lu1 C35 120.41(14) . . ?
N3 Lu1 N2 142.62(12) . . ?
N3 Lu1 C35 97.84(14) . . ?
C35 Lu1 N2 98.60(14) . . ?
N2A P1A C1A 102.93(18) . . ?
N2A P1A C11A 114.57(19) . . ?
N2A P1A C14A 116.26(19) . . ?
C1A P1A C11A 106.99(19) . . ?
C1A P1A C14A 110.3(2) . . ?
C14A P1A C11A 105.44(19) . . ?
N2 P1 C1 103.40(19) . . ?
N2 P1 C14 115.6(2) . . ?
N2 P1 C11 114.5(2) . . ?
C1 P1 C14 110.2(2) . . ?
C1 P1 C11 106.6(2) . . ?
C14 P1 C11 106.2(2) . . ?
N3 P2 C4 102.71(19) . . ?
N3 P2 C8 117.1(2) . . ?
N3 P2 C5 113.9(2) . . ?
C4 P2 C8 109.7(2) . . ?
C4 P2 C5 107.8(2) . . ?
C8 P2 C5 105.3(2) . . ?
N3A P2A C4A 103.65(19) . . ?
N3A P2A C8A 116.3(2) . . ?
N3A P2A C5A 113.8(2) . . ?
C4A P2A C8A 108.0(2) . . ?
C4A P2A C5A 107.3(2) . . ?
C8A P2A C5A 107.3(2) . . ?
C35 Si1 C36 114.6(2) . . ?
C35 Si1 C37 112.3(2) . . ?
C35 Si1 C38 110.3(3) . . ?
C36 Si1 C37 104.5(3) . . ?
C38 Si1 C36 106.1(3) . . ?
C38 Si1 C37 108.6(4) . . ?
C35A Si1A C38A 111.7(3) . . ?
C35A Si1A C36A 113.1(3) . . ?
C35A Si1A C37A 110.9(2) . . ?
C38A Si1A C36A 106.5(3) . . ?
C38A Si1A C37A 108.1(4) . . ?
C37A Si1A C36A 106.2(3) . . ?
Lu1A N4A H4A 117(4) . . ?
C39A N4A Lu1A 143.4(3) . . ?
C39A N4A H4A 99(4) . . ?
C4A N1A Lu1A 126.2(3) . . ?
C4A N1A C1A 106.0(3) . . ?
C1A N1A Lu1A 126.0(3) . . ?
P1 N2 Lu1 122.92(19) . . ?
C26 N2 Lu1 118.1(2) . . ?
C26 N2 P1 118.3(3) . . ?
P1A N2A Lu1A 122.15(18) . . ?
C26A N2A Lu1A 118.6(2) . . ?
C26A N2A P1A 118.5(3) . . ?
Lu1 N4 H4 117(6) . . ?
C39 N4 Lu1 141.4(3) . . ?
C39 N4 H4 101(6) . . ?
C4 N1 Lu1 126.8(3) . . ?
C1 N1 Lu1 126.1(3) . . ?
C1 N1 C4 105.5(4) . . ?
P2 N3 Lu1 122.20(18) . . ?
C17 N3 Lu1 119.2(3) . . ?
C17 N3 P2 117.6(3) . . ?
P2A N3A Lu1A 121.20(18) . . ?
C17A N3A Lu1A 118.7(3) . . ?
C17A N3A P2A 119.0(3) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C20 121.1(4) . . ?
C20 C18 H18 119.4 . . ?
N4A C39A C46A 112.8(3) . . ?
N4A C39A C52A 106.5(3) . . ?
N4A C39A C40A 108.6(3) . . ?
C46A C39A C40A 106.7(3) . . ?
C52A C39A C46A 110.2(3) . . ?
C52A C39A C40A 112.2(4) . . ?
N1A C4A P2A 112.8(3) . . ?
N1A C4A C3A 110.6(4) . . ?
C3A C4A P2A 136.3(4) . . ?
C30A C28A H28A 119.7 . . ?
C30A C28A C26A 120.7(4) . . ?
C26A C28A H28A 119.7 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 C20 118.6(4) . . ?
C20 C22 C23 121.1(4) . . ?
C51A C46A C39A 120.8(4) . . ?
C47A C46A C39A 120.9(4) . . ?
C47A C46A C51A 118.3(4) . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
C30A C31A C29A 117.6(4) . . ?
C30A C31A C32A 121.0(4) . . ?
C29A C31A C32A 121.4(4) . . ?
C28A C30A H30A 119.1 . . ?
C31A C30A C28A 121.9(4) . . ?
C31A C30A H30A 119.1 . . ?
N4 C39 C40 112.3(4) . . ?
N4 C39 C46 105.9(3) . . ?
N4 C39 C52 110.3(3) . . ?
C40 C39 C52 108.4(4) . . ?
C46 C39 C40 109.1(3) . . ?
C46 C39 C52 111.0(4) . . ?
N1 C4 P2 112.2(3) . . ?
N1 C4 C3 111.2(4) . . ?
C3 C4 P2 136.4(4) . . ?
C31A C29A H29A 119.4 . . ?
C31A C29A C27A 121.1(4) . . ?
C27A C29A H29A 119.4 . . ?
C29A C27A H27A 119.5 . . ?
C26A C27A C29A 121.1(4) . . ?
C26A C27A H27A 119.5 . . ?
N1 C1 P1 112.9(3) . . ?
N1 C1 C2 110.8(4) . . ?
C2 C1 P1 135.4(3) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(6) . . ?
C43 C42 H42 120.1 . . ?
N1A C1A P1A 113.2(3) . . ?
N1A C1A C2A 110.9(4) . . ?
C2A C1A P1A 134.9(3) . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C19 120.8(4) . . ?
C19 C21 H21 119.6 . . ?
C53A C52A C39A 123.6(4) . . ?
C53A C52A C57A 117.3(4) . . ?
C57A C52A C39A 119.1(4) . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 C45 118.2(5) . . ?
C45 C40 C39 121.5(5) . . ?
C31 C29 H29 119.3 . . ?
C31 C29 C28 121.5(4) . . ?
C28 C29 H29 119.3 . . ?
C46A C51A H51A 119.5 . . ?
C50A C51A C46A 121.1(4) . . ?
C50A C51A H51A 119.5 . . ?
C18 C17 N3 122.7(4) . . ?
C18 C17 C19 118.1(4) . . ?
C19 C17 N3 119.2(4) . . ?
C28A C26A N2A 122.3(4) . . ?
C27A C26A N2A 120.1(4) . . ?
C27A C26A C28A 117.6(4) . . ?
C45A C40A C39A 124.5(4) . . ?
C45A C40A C41A 117.9(4) . . ?
C41A C40A C39A 117.6(4) . . ?
C52A C53A H53A 119.3 . . ?
C54A C53A C52A 121.4(4) . . ?
C54A C53A H53A 119.3 . . ?
Lu1A C35A H35B 105.6 . . ?
Lu1A C35A H35A 105.6 . . ?
Si1A C35A Lu1A 126.8(2) . . ?
Si1A C35A H35B 105.6 . . ?
Si1A C35A H35A 105.6 . . ?
H35B C35A H35A 106.1 . . ?
C40A C45A H45A 119.6 . . ?
C44A C45A C40A 120.9(5) . . ?
C44A C45A H45A 119.6 . . ?
C29 C31 C30 117.9(4) . . ?
C29 C31 C32 120.1(4) . . ?
C30 C31 C32 122.0(5) . . ?
C56 C57 H57 119.4 . . ?
C52 C57 H57 119.4 . . ?
C52 C57 C56 121.2(5) . . ?
C48A C49A H49A 120.1 . . ?
C48A C49A C50A 119.7(4) . . ?
C50A C49A H49A 120.1 . . ?
C40A C41A H41A 119.5 . . ?
C42A C41A C40A 120.9(5) . . ?
C42A C41A H41A 119.5 . . ?
C31 C30 H30 119.4 . . ?
C27 C30 C31 121.2(5) . . ?
C27 C30 H30 119.4 . . ?
P2A C8A H8A 107.2 . . ?
C9A C8A P2A 110.4(3) . . ?
C9A C8A H8A 107.2 . . ?
C9A C8A C10A 111.3(4) . . ?
C10A C8A P2A 113.3(4) . . ?
C10A C8A H8A 107.2 . . ?
Lu1 C35 H35C 105.9 . . ?
Lu1 C35 H35D 105.9 . . ?
Si1 C35 Lu1 125.5(2) . . ?
Si1 C35 H35C 105.9 . . ?
Si1 C35 H35D 105.9 . . ?
H35C C35 H35D 106.3 . . ?
P1A C11A H11A 107.9 . . ?
C13A C11A P1A 113.0(3) . . ?
C13A C11A H11A 107.9 . . ?
C12A C11A P1A 110.0(3) . . ?
C12A C11A C13A 110.1(4) . . ?
C12A C11A H11A 107.9 . . ?
C19A C21A H21A 119.1 . . ?
C22A C21A H21A 119.1 . . ?
C22A C21A C19A 121.9(5) . . ?
C49A C48A H48A 120.0 . . ?
C49A C48A C47A 120.1(5) . . ?
C47A C48A H48A 120.0 . . ?
C51A C50A C49A 119.9(4) . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C22 C23 H23 107.6 . . ?
C25 C23 C22 110.6(5) . . ?
C25 C23 H23 107.6 . . ?
C24 C23 C22 112.7(5) . . ?
C24 C23 H23 107.6 . . ?
C24 C23 C25 110.5(6) . . ?
C21 C19 C17 120.8(4) . . ?
C21 C19 H19 119.6 . . ?
C17 C19 H19 119.6 . . ?
C30 C27 H27 119.8 . . ?
C30 C27 C26 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
P2 C8 H8 106.7 . . ?
C10 C8 P2 113.5(4) . . ?
C10 C8 H8 106.7 . . ?
C9 C8 P2 111.5(3) . . ?
C9 C8 H8 106.7 . . ?
C9 C8 C10 111.3(4) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 C42 121.2(5) . . ?
C40 C41 H41 119.4 . . ?
C27 C26 N2 120.3(4) . . ?
C28 C26 N2 121.6(4) . . ?
C28 C26 C27 118.1(4) . . ?
C51 C46 C39 118.3(4) . . ?
C51 C46 C47 118.0(4) . . ?
C47 C46 C39 123.7(4) . . ?
C52A C57A H57A 119.2 . . ?
C56A C57A C52A 121.6(4) . . ?
C56A C57A H57A 119.2 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C18 C20 H20 119.7 . . ?
C22 C20 C18 120.5(5) . . ?
C22 C20 H20 119.7 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C56 C55 C54 119.4(5) . . ?
C46A C47A C48A 120.9(4) . . ?
C46A C47A H47A 119.5 . . ?
C48A C47A H47A 119.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
C53A C54A H54A 119.5 . . ?
C53A C54A C55A 121.0(5) . . ?
C55A C54A H54A 119.5 . . ?
P1A C14A H14A 106.8 . . ?
C16A C14A P1A 111.3(3) . . ?
C16A C14A H14A 106.8 . . ?
C16A C14A C15A 112.1(4) . . ?
C15A C14A P1A 112.4(3) . . ?
C15A C14A H14A 106.8 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0(5) . . ?
C53 C54 H54 120.0 . . ?
C54A C55A H55A 120.7 . . ?
C54A C55A C56A 118.6(5) . . ?
C56A C55A H55A 120.7 . . ?
C17A C18A H18A 119.1 . . ?
C17A C18A C20A 121.9(6) . . ?
C20A C18A H18A 119.1 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C41A C42A H42A 119.8 . . ?
C43A C42A C41A 120.4(5) . . ?
C43A C42A H42A 119.8 . . ?
P1 C14 H14 107.6 . . ?
C15 C14 P1 111.9(3) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 P1 110.6(3) . . ?
C16 C14 H14 107.6 . . ?
C16 C14 C15 111.2(5) . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C45A C44A H44A 119.8 . . ?
C43A C44A C45A 120.4(5) . . ?
C43A C44A H44A 119.8 . . ?
P2 C5 H5 107.9 . . ?
C6 C5 P2 109.4(3) . . ?
C6 C5 H5 107.9 . . ?
C6 C5 C7 111.1(4) . . ?
C7 C5 P2 112.5(4) . . ?
C7 C5 H5 107.9 . . ?
C18A C17A N3A 123.4(4) . . ?
C18A C17A C19A 116.6(5) . . ?
C19A C17A N3A 119.7(4) . . ?
C4A C3A H3A 126.6 . . ?
C2A C3A C4A 106.8(4) . . ?
C2A C3A H3A 126.6 . . ?
C31A C32A H32A 107.6 . . ?
C31A C32A C33A 110.5(4) . . ?
C31A C32A C34A 112.7(4) . . ?
C33A C32A H32A 107.6 . . ?
C33A C32A C34A 110.6(5) . . ?
C34A C32A H32A 107.6 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C11 H11 107.9 . . ?
C13 C11 P1 113.2(4) . . ?
C13 C11 H11 107.9 . . ?
C12 C11 P1 110.1(3) . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C13 109.8(4) . . ?
C54 C53 H53 119.4 . . ?
C54 C53 C52 121.2(5) . . ?
C52 C53 H53 119.4 . . ?
C29 C28 C26 120.9(4) . . ?
C29 C28 H28 119.6 . . ?
C26 C28 H28 119.6 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
C4 C3 H3 126.9 . . ?
C4 C3 C2 106.1(4) . . ?
C2 C3 H3 126.9 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C21A C19A C17A 121.1(4) . . ?
C21A C19A H19A 119.4 . . ?
C17A C19A H19A 119.4 . . ?
C11 C13 H13D 109.5 . . ?
C11 C13 H13E 109.5 . . ?
C11 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C14 C16 H16D 109.5 . . ?
C14 C16 H16E 109.5 . . ?
C14 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C1A C2A H2A 127.1 . . ?
C3A C2A C1A 105.8(4) . . ?
C3A C2A H2A 127.1 . . ?
C8 C10 H10D 109.5 . . ?
C8 C10 H10E 109.5 . . ?
C8 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.5(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C32 H32 107.3 . . ?
C31 C32 C33 111.0(4) . . ?
C33 C32 H32 107.3 . . ?
C34 C32 C31 112.1(4) . . ?
C34 C32 H32 107.3 . . ?
C34 C32 C33 111.5(5) . . ?
Si1 C36 H36D 109.5 . . ?
Si1 C36 H36E 109.5 . . ?
Si1 C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.5(6) . . ?
C55 C56 H56 119.8 . . ?
C46 C51 C50 121.4(4) . . ?
C46 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C32 C33 H33D 109.5 . . ?
C32 C33 H33E 109.5 . . ?
C32 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
Si1A C38A H38A 109.5 . . ?
Si1A C38A H38B 109.5 . . ?
Si1A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.3(5) . . ?
C48 C47 H47 119.8 . . ?
Si1A C36A H36A 109.5 . . ?
Si1A C36A H36B 109.5 . . ?
Si1A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C1 C2 C3 106.2(4) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
C32 C34 H34D 109.5 . . ?
C32 C34 H34E 109.5 . . ?
C32 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C57 C52 C39 124.3(4) . . ?
C57 C52 C53 117.7(5) . . ?
C53 C52 C39 117.9(5) . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.2(5) . . ?
C49 C48 H48 119.4 . . ?
C42A C43A H43A 120.2 . . ?
C44A C43A C42A 119.5(5) . . ?
C44A C43A H43A 120.2 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.3(5) . . ?
C45 C44 H44 119.9 . . ?
C57A C56A C55A 120.1(4) . . ?
C57A C56A H56A 119.9 . . ?
C55A C56A H56A 119.9 . . ?
P2A C5A H5A 108.3 . . ?
C6A C5A P2A 109.7(3) . . ?
C6A C5A H5A 108.3 . . ?
C6A C5A C7A 110.1(5) . . ?
C7A C5A P2A 112.1(5) . . ?
C7A C5A H5A 108.3 . . ?
Si1A C37A H37A 109.5 . . ?
Si1A C37A H37B 109.5 . . ?
Si1A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C50 C49 H49 120.3 . . ?
C48 C49 C50 119.5(5) . . ?
C48 C49 H49 120.3 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.7(6) . . ?
C44 C45 H45 119.7 . . ?
C32A C34A H34A 109.5 . . ?
C32A C34A H34B 109.5 . . ?
C32A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
Si1 C37 H37D 109.5 . . ?
Si1 C37 H37E 109.5 . . ?
Si1 C37 H37F 109.5 . . ?
H37D C37 H37E 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
C21A C22A C20A 117.5(5) . . ?
C21A C22A C58 122.0(8) . . ?
C20A C22A C58 120.4(7) . . ?
C11 C12 H12D 109.5 . . ?
C11 C12 H12E 109.5 . . ?
C11 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
Si1 C38 H38D 109.5 . . ?
Si1 C38 H38E 109.5 . . ?
Si1 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C18A C20A H20A 119.5 . . ?
C22A C20A C18A 120.9(6) . . ?
C22A C20A H20A 119.5 . . ?
C22A C58 H58 90.1 . . ?
C60 C58 C22A 117.5(8) . . ?
C60 C58 H58 90.1 . . ?
C59 C58 C22A 122.8(9) . . ?
C59 C58 H58 90.1 . . ?
C59 C58 C60 119.7(9) . . ?
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 . . ?
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 . . ?
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
Lu1A N4A 2.158(3) . ?
Lu1A N1A 2.312(3) . ?
Lu1A N2A 2.367(3) . ?
Lu1A N3A 2.344(3) . ?
Lu1A C35A 2.338(4) . ?
Lu1 N2 2.351(3) . ?
Lu1 N4 2.151(3) . ?
Lu1 N1 2.334(3) . ?
Lu1 N3 2.339(3) . ?
Lu1 C35 2.347(4) . ?
P1A N2A 1.615(3) . ?
P1A C1A 1.772(4) . ?
P1A C11A 1.834(4) . ?
P1A C14A 1.830(4) . ?
P1 N2 1.619(4) . ?
P1 C1 1.779(5) . ?
P1 C14 1.823(5) . ?
P1 C11 1.832(5) . ?
P2 N3 1.624(4) . ?
P2 C4 1.776(4) . ?
P2 C8 1.824(5) . ?
P2 C5 1.844(5) . ?
P2A N3A 1.625(4) . ?
P2A C4A 1.772(5) . ?
P2A C8A 1.825(5) . ?
P2A C5A 1.838(5) . ?
Si1 C35 1.855(5) . ?
Si1 C36 1.884(5) . ?
Si1 C37 1.886(6) . ?
Si1 C38 1.876(6) . ?
Si1A C35A 1.836(5) . ?
Si1A C38A 1.873(6) . ?
Si1A C36A 1.891(5) . ?
Si1A C37A 1.876(7) . ?
N4A C39A 1.470(5) . ?
N4A H4A 0.81(6) . ?
N1A C4A 1.360(5) . ?
N1A C1A 1.360(5) . ?
N2 C26 1.429(6) . ?
N2A C26A 1.442(5) . ?
N4 C39 1.470(5) . ?
N4 H4 0.78(8) . ?
N1 C4 1.370(6) . ?
N1 C1 1.361(5) . ?
N3 C17 1.431(5) . ?
N3A C17A 1.418(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.378(7) . ?
C18 C20 1.401(6) . ?
C39A C46A 1.542(5) . ?
C39A C52A 1.533(6) . ?
C39A C40A 1.550(6) . ?
C4A C3A 1.393(6) . ?
C28A H28A 0.9500 . ?
C28A C30A 1.394(6) . ?
C28A C26A 1.400(6) . ?
C22 C21 1.383(7) . ?
C22 C23 1.527(6) . ?
C22 C20 1.392(7) . ?
C46A C51A 1.404(6) . ?
C46A C47A 1.387(6) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13A C11A 1.540(6) . ?
C31A C30A 1.381(6) . ?
C31A C29A 1.394(6) . ?
C31A C32A 1.517(6) . ?
C30A H30A 0.9500 . ?
C39 C40 1.547(6) . ?
C39 C46 1.542(6) . ?
C39 C52 1.551(6) . ?
C4 C3 1.385(6) . ?
C29A H29A 0.9500 . ?
C29A C27A 1.398(6) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.393(6) . ?
C1 C2 1.396(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.385(6) . ?
C42 C43 1.391(10) . ?
C1A C2A 1.398(6) . ?
C21 H21 0.9500 . ?
C21 C19 1.395(6) . ?
C52A C53A 1.393(6) . ?
C52A C57A 1.401(6) . ?
C40 C41 1.385(8) . ?
C40 C45 1.398(7) . ?
C29 H29 0.9500 . ?
C29 C31 1.375(7) . ?
C29 C28 1.389(7) . ?
C51A H51A 0.9500 . ?
C51A C50A 1.391(6) . ?
C17 C19 1.401(6) . ?
C40A C45A 1.394(7) . ?
C40A C41A 1.398(6) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.384(7) . ?
C35A H35B 0.9900 . ?
C35A H35A 0.9900 . ?
C45A H45A 0.9500 . ?
C45A C44A 1.390(7) . ?
C31 C30 1.400(7) . ?
C31 C32 1.515(7) . ?
C57 H57 0.9500 . ?
C57 C56 1.391(7) . ?
C57 C52 1.384(8) . ?
C49A H49A 0.9500 . ?
C49A C48A 1.384(7) . ?
C49A C50A 1.393(8) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.385(7) . ?
C30 H30 0.9500 . ?
C30 C27 1.392(7) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.530(7) . ?
C8A C10A 1.530(7) . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C11A H11A 1.0000 . ?
C11A C12A 1.531(6) . ?
C21A H21A 0.9500 . ?
C21A C19A 1.385(6) . ?
C21A C22A 1.373(8) . ?
C48A H48A 0.9500 . ?
C48A C47A 1.404(6) . ?
C50A H50A 0.9500 . ?
C23 H23 1.0000 . ?
C23 C25 1.512(9) . ?
C23 C24 1.506(9) . ?
C19 H19 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.396(6) . ?
C8 H8 1.0000 . ?
C8 C10 1.540(7) . ?
C8 C9 1.528(8) . ?
C41 H41 0.9500 . ?
C26 C28 1.395(6) . ?
C46 C51 1.394(6) . ?
C46 C47 1.396(6) . ?
C57A H57A 0.9500 . ?
C57A C56A 1.385(7) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C20 H20 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.382(9) . ?
C55 C56 1.379(9) . ?
C47A H47A 0.9500 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16A C14A 1.525(6) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.384(7) . ?
C14A H14A 1.0000 . ?
C14A C15A 1.530(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C5 1.527(7) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6A C5A 1.532(7) . ?
C54 H54 0.9500 . ?
C54 C53 1.390(7) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.396(7) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.379(7) . ?
C18A C20A 1.395(9) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.382(8) . ?
C14 H14 1.0000 . ?
C14 C15 1.547(7) . ?
C14 C16 1.533(7) . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C44A H44A 0.9500 . ?
C44A C43A 1.377(8) . ?
C5 H5 1.0000 . ?
C5 C7 1.542(7) . ?
C17A C19A 1.406(6) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.390(7) . ?
C32A H32A 1.0000 . ?
C32A C33A 1.526(8) . ?
C32A C34A 1.528(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C13 1.534(7) . ?
C11 C12 1.522(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.399(7) . ?
C28 H28 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.370(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.400(7) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C19A H19A 0.9500 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C2A H2A 0.9500 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.394(7) . ?
C50 C49 1.394(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.531(7) . ?
C32 C34 1.508(8) . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C56 H56 0.9500 . ?
C51 H51 0.9500 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.394(7) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C2 H2 0.9500 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.367(8) . ?
C43A H43A 0.9500 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.391(8) . ?
C56A H56A 0.9500 . ?
C5A H5A 1.0000 . ?
C5A C7A 1.535(9) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C49 H49 0.9500 . ?
C45 H45 0.9500 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C37 H37D 0.9800 . ?
C37 H37E 0.9800 . ?
C37 H37F 0.9800 . ?
C22A C20A 1.387(11) . ?
C22A C58 1.519(9) . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C20A H20A 0.9500 . ?
C58 H58 1.0000 . ?
C58 C60 1.293(14) . ?
C58 C59 1.283(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 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
Lu1A N4A C39A C46A 138.2(4) . . . . ?
Lu1A N4A C39A C52A 17.2(6) . . . . ?
Lu1A N4A C39A C40A -103.8(5) . . . . ?
Lu1A N1A C4A P2A -20.4(4) . . . . ?
Lu1A N1A C4A C3A 165.0(3) . . . . ?
Lu1A N1A C1A P1A 24.7(4) . . . . ?
Lu1A N1A C1A C2A -165.0(3) . . . . ?
Lu1A N2A C26A C28A 100.6(4) . . . . ?
Lu1A N2A C26A C27A -77.1(4) . . . . ?
Lu1A N3A C17A C18A -94.6(6) . . . . ?
Lu1A N3A C17A C19A 79.4(4) . . . . ?
Lu1 N2 C26 C27 -80.6(4) . . . . ?
Lu1 N2 C26 C28 96.7(4) . . . . ?
Lu1 N4 C39 C40 135.4(4) . . . . ?
Lu1 N4 C39 C46 16.5(6) . . . . ?
Lu1 N4 C39 C52 -103.7(5) . . . . ?
Lu1 N1 C4 P2 -17.0(5) . . . . ?
Lu1 N1 C4 C3 167.1(3) . . . . ?
Lu1 N1 C1 P1 22.1(5) . . . . ?
Lu1 N1 C1 C2 -166.5(3) . . . . ?
Lu1 N3 C17 C18 -94.6(4) . . . . ?
Lu1 N3 C17 C19 83.4(4) . . . . ?
P1A N2A C26A C28A -69.7(5) . . . . ?
P1A N2A C26A C27A 112.6(4) . . . . ?
P1A C1A C2A C3A 167.2(4) . . . . ?
P1 N2 C26 C27 109.0(4) . . . . ?
P1 N2 C26 C28 -73.6(5) . . . . ?
P1 C1 C2 C3 167.9(4) . . . . ?
P2 N3 C17 C18 74.5(5) . . . . ?
P2 N3 C17 C19 -107.5(4) . . . . ?
P2 C4 C3 C2 -175.7(4) . . . . ?
P2A N3A C17A C18A 73.6(6) . . . . ?
P2A N3A C17A C19A -112.4(4) . . . . ?
P2A C4A C3A C2A -172.8(4) . . . . ?
N4A C39A C46A C51A 163.5(4) . . . . ?
N4A C39A C46A C47A -19.4(6) . . . . ?
N4A C39A C52A C53A 132.3(5) . . . . ?
N4A C39A C52A C57A -47.1(5) . . . . ?
N4A C39A C40A C45A 116.4(4) . . . . ?
N4A C39A C40A C41A -61.0(5) . . . . ?
N1A C4A C3A C2A 0.1(5) . . . . ?
N1A C1A C2A C3A -0.2(5) . . . . ?
N2 P1 C1 N1 -16.2(4) . . . . ?
N2 P1 C1 C2 175.3(5) . . . . ?
N2 P1 C14 C15 73.6(4) . . . . ?
N2 P1 C14 C16 -51.0(4) . . . . ?
N2 P1 C11 C13 -177.4(4) . . . . ?
N2 P1 C11 C12 59.3(4) . . . . ?
N2 C26 C28 C29 -180.0(4) . . . . ?
N2A P1A C1A N1A -20.2(3) . . . . ?
N2A P1A C1A C2A 172.7(5) . . . . ?
N2A P1A C11A C13A -177.7(3) . . . . ?
N2A P1A C11A C12A 58.8(3) . . . . ?
N2A P1A C14A C16A -51.8(4) . . . . ?
N2A P1A C14A C15A 75.0(4) . . . . ?
N4 C39 C40 C41 -25.3(6) . . . . ?
N4 C39 C40 C45 158.1(4) . . . . ?
N4 C39 C46 C51 -46.0(5) . . . . ?
N4 C39 C46 C47 132.2(4) . . . . ?
N4 C39 C52 C57 111.2(5) . . . . ?
N4 C39 C52 C53 -65.8(5) . . . . ?
N1 C4 C3 C2 -1.2(5) . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
N3 P2 C4 N1 22.2(4) . . . . ?
N3 P2 C4 C3 -163.4(5) . . . . ?
N3 P2 C8 C10 -71.5(4) . . . . ?
N3 P2 C8 C9 55.1(4) . . . . ?
N3 P2 C5 C6 -57.2(4) . . . . ?
N3 P2 C5 C7 178.9(3) . . . . ?
N3 C17 C19 C21 178.9(4) . . . . ?
N3A P2A C4A N1A 20.2(3) . . . . ?
N3A P2A C4A C3A -167.1(5) . . . . ?
N3A P2A C8A C9A 50.3(4) . . . . ?
N3A P2A C8A C10A -75.2(4) . . . . ?
N3A P2A C5A C6A -54.6(5) . . . . ?
N3A P2A C5A C7A -177.2(4) . . . . ?
N3A C17A C19A C21A -174.7(4) . . . . ?
C18 C17 C19 C21 -3.0(7) . . . . ?
C39A C46A C51A C50A 176.7(4) . . . . ?
C39A C46A C47A C48A -176.7(4) . . . . ?
C39A C52A C53A C54A -179.8(5) . . . . ?
C39A C52A C57A C56A 179.5(4) . . . . ?
C39A C40A C45A C44A -176.2(4) . . . . ?
C39A C40A C41A C42A 177.0(4) . . . . ?
C4A P2A N3A Lu1A -14.2(3) . . . . ?
C4A P2A N3A C17A 177.9(3) . . . . ?
C4A P2A C8A C9A -65.6(4) . . . . ?
C4A P2A C8A C10A 168.8(4) . . . . ?
C4A P2A C5A C6A 59.4(5) . . . . ?
C4A P2A C5A C7A -63.2(5) . . . . ?
C4A N1A C1A P1A -170.1(3) . . . . ?
C4A N1A C1A C2A 0.2(5) . . . . ?
C4A C3A C2A C1A 0.1(5) . . . . ?
C22 C21 C19 C17 0.0(7) . . . . ?
C46A C39A C52A C53A 9.6(6) . . . . ?
C46A C39A C52A C57A -169.7(4) . . . . ?
C46A C39A C40A C45A -121.8(4) . . . . ?
C46A C39A C40A C41A 60.8(5) . . . . ?
C46A C51A C50A C49A -0.5(7) . . . . ?
C31A C29A C27A C26A -1.0(7) . . . . ?
C30A C28A C26A N2A 179.1(4) . . . . ?
C30A C28A C26A C27A -3.1(6) . . . . ?
C30A C31A C29A C27A -0.7(7) . . . . ?
C30A C31A C32A C33A 107.7(5) . . . . ?
C30A C31A C32A C34A -128.0(5) . . . . ?
C39 C40 C41 C42 -175.9(4) . . . . ?
C39 C40 C45 C44 177.1(5) . . . . ?
C39 C46 C51 C50 177.9(4) . . . . ?
C39 C46 C47 C48 -178.9(5) . . . . ?
C4 P2 N3 Lu1 -21.2(3) . . . . ?
C4 P2 N3 C17 170.0(3) . . . . ?
C4 P2 C8 C10 172.0(4) . . . . ?
C4 P2 C8 C9 -61.3(4) . . . . ?
C4 P2 C5 C6 56.1(4) . . . . ?
C4 P2 C5 C7 -67.8(4) . . . . ?
C4 N1 C1 P1 -171.4(3) . . . . ?
C4 N1 C1 C2 0.0(5) . . . . ?
C4 C3 C2 C1 1.2(5) . . . . ?
C29A C31A C30A C28A 0.5(6) . . . . ?
C29A C31A C32A C33A -71.8(6) . . . . ?
C29A C31A C32A C34A 52.5(6) . . . . ?
C29A C27A C26A N2A -179.3(4) . . . . ?
C29A C27A C26A C28A 2.9(6) . . . . ?
C1 P1 N2 Lu1 6.2(3) . . . . ?
C1 P1 N2 C26 176.0(3) . . . . ?
C1 P1 C14 C15 -169.6(4) . . . . ?
C1 P1 C14 C16 65.8(4) . . . . ?
C1 P1 C11 C13 68.9(4) . . . . ?
C1 P1 C11 C12 -54.4(4) . . . . ?
C1 N1 C4 P2 176.6(3) . . . . ?
C1 N1 C4 C3 0.7(5) . . . . ?
C42 C43 C44 C45 1.1(8) . . . . ?
C1A P1A N2A Lu1A 10.3(2) . . . . ?
C1A P1A N2A C26A -179.7(3) . . . . ?
C1A P1A C11A C13A 68.9(3) . . . . ?
C1A P1A C11A C12A -54.6(3) . . . . ?
C1A P1A C14A C16A 64.9(4) . . . . ?
C1A P1A C14A C15A -168.3(3) . . . . ?
C1A N1A C4A P2A 174.5(3) . . . . ?
C1A N1A C4A C3A -0.2(5) . . . . ?
C21 C22 C23 C25 108.0(5) . . . . ?
C21 C22 C23 C24 -127.8(6) . . . . ?
C21 C22 C20 C18 -1.5(8) . . . . ?
C52A C39A C46A C51A -77.6(5) . . . . ?
C52A C39A C46A C47A 99.5(5) . . . . ?
C52A C39A C40A C45A -1.0(6) . . . . ?
C52A C39A C40A C41A -178.4(4) . . . . ?
C52A C53A C54A C55A 0.1(10) . . . . ?
C52A C57A C56A C55A 0.7(8) . . . . ?
C40 C39 C46 C51 -166.9(4) . . . . ?
C40 C39 C46 C47 11.3(6) . . . . ?
C40 C39 C52 C57 -125.5(5) . . . . ?
C40 C39 C52 C53 57.4(5) . . . . ?
C29 C31 C30 C27 0.6(7) . . . . ?
C29 C31 C32 C33 105.3(6) . . . . ?
C29 C31 C32 C34 -129.3(5) . . . . ?
C51A C46A C47A C48A 0.5(7) . . . . ?
C17 C18 C20 C22 -1.6(8) . . . . ?
C26A C28A C30A C31A 1.5(7) . . . . ?
C40A C39A C46A C51A 44.4(5) . . . . ?
C40A C39A C46A C47A -138.5(4) . . . . ?
C40A C39A C52A C53A -109.1(5) . . . . ?
C40A C39A C52A C57A 71.6(5) . . . . ?
C40A C45A C44A C43A -0.7(7) . . . . ?
C40A C41A C42A C43A -0.5(7) . . . . ?
C53A C52A C57A C56A 0.1(7) . . . . ?
C53A C54A C55A C56A 0.6(10) . . . . ?
C45A C40A C41A C42A -0.6(6) . . . . ?
C45A C44A C43A C42A -0.4(8) . . . . ?
C31 C29 C28 C26 2.1(7) . . . . ?
C31 C30 C27 C26 -1.2(7) . . . . ?
C49A C48A C47A C46A 0.5(7) . . . . ?
C41A C40A C45A C44A 1.2(7) . . . . ?
C41A C42A C43A C44A 1.0(7) . . . . ?
C30 C31 C32 C33 -73.1(6) . . . . ?
C30 C31 C32 C34 52.3(7) . . . . ?
C30 C27 C26 N2 179.6(4) . . . . ?
C30 C27 C26 C28 2.1(6) . . . . ?
C8A P2A N3A Lu1A -132.6(2) . . . . ?
C8A P2A N3A C17A 59.5(4) . . . . ?
C8A P2A C4A N1A 144.1(3) . . . . ?
C8A P2A C4A C3A -43.1(5) . . . . ?
C8A P2A C5A C6A 175.3(4) . . . . ?
C8A P2A C5A C7A 52.7(5) . . . . ?
C11A P1A N2A Lu1A -105.4(2) . . . . ?
C11A P1A N2A C26A 64.5(3) . . . . ?
C11A P1A C1A N1A 100.9(3) . . . . ?
C11A P1A C1A C2A -66.3(5) . . . . ?
C11A P1A C14A C16A -179.9(3) . . . . ?
C11A P1A C14A C15A -53.1(4) . . . . ?
C21A C22A C20A C18A 2.9(14) . . . . ?
C21A C22A C58 C60 20(2) . . . . ?
C21A C22A C58 C59 -159.9(15) . . . . ?
C48A C49A C50A C51A 1.5(7) . . . . ?
C50A C49A C48A C47A -1.5(7) . . . . ?
C23 C22 C21 C19 -176.1(5) . . . . ?
C23 C22 C20 C18 176.8(5) . . . . ?
C27 C26 C28 C29 -2.6(7) . . . . ?
C8 P2 N3 Lu1 -141.4(2) . . . . ?
C8 P2 N3 C17 49.8(4) . . . . ?
C8 P2 C4 N1 147.3(3) . . . . ?
C8 P2 C4 C3 -38.3(6) . . . . ?
C8 P2 C5 C6 173.2(3) . . . . ?
C8 P2 C5 C7 49.3(4) . . . . ?
C41 C42 C43 C44 0.1(8) . . . . ?
C41 C40 C45 C44 0.5(7) . . . . ?
C46 C39 C40 C41 91.7(5) . . . . ?
C46 C39 C40 C45 -84.9(5) . . . . ?
C46 C39 C52 C57 -5.8(6) . . . . ?
C46 C39 C52 C53 177.2(4) . . . . ?
C46 C47 C48 C49 0.8(8) . . . . ?
C57A C52A C53A C54A -0.5(8) . . . . ?
C20 C18 C17 N3 -178.2(4) . . . . ?
C20 C18 C17 C19 3.8(7) . . . . ?
C20 C22 C21 C19 2.3(7) . . . . ?
C20 C22 C23 C25 -70.3(6) . . . . ?
C20 C22 C23 C24 53.9(8) . . . . ?
C55 C54 C53 C52 -1.9(8) . . . . ?
C47A C46A C51A C50A -0.5(7) . . . . ?
C54A C55A C56A C57A -1.0(9) . . . . ?
C14A P1A N2A Lu1A 131.1(2) . . . . ?
C14A P1A N2A C26A -59.0(4) . . . . ?
C14A P1A C1A N1A -144.9(3) . . . . ?
C14A P1A C1A C2A 47.9(5) . . . . ?
C14A P1A C11A C13A -48.6(4) . . . . ?
C14A P1A C11A C12A -172.0(3) . . . . ?
C54 C55 C56 C57 0.5(9) . . . . ?
C54 C53 C52 C39 177.9(4) . . . . ?
C54 C53 C52 C57 0.6(7) . . . . ?
C18A C17A C19A C21A -0.4(7) . . . . ?
C14 P1 N2 Lu1 126.7(2) . . . . ?
C14 P1 N2 C26 -63.4(4) . . . . ?
C14 P1 C1 N1 -140.4(3) . . . . ?
C14 P1 C1 C2 51.1(6) . . . . ?
C14 P1 C11 C13 -48.6(4) . . . . ?
C14 P1 C11 C12 -171.9(4) . . . . ?
C5 P2 N3 Lu1 95.1(3) . . . . ?
C5 P2 N3 C17 -73.7(4) . . . . ?
C5 P2 C4 N1 -98.5(3) . . . . ?
C5 P2 C4 C3 75.9(5) . . . . ?
C5 P2 C8 C10 56.2(4) . . . . ?
C5 P2 C8 C9 -177.1(4) . . . . ?
C17A C18A C20A C22A -2.8(14) . . . . ?
C32A C31A C30A C28A -179.0(4) . . . . ?
C32A C31A C29A C27A 178.8(4) . . . . ?
C11 P1 N2 Lu1 -109.4(2) . . . . ?
C11 P1 N2 C26 60.5(4) . . . . ?
C11 P1 C1 N1 104.8(3) . . . . ?
C11 P1 C1 C2 -63.7(6) . . . . ?
C11 P1 C14 C15 -54.5(4) . . . . ?
C11 P1 C14 C16 -179.1(4) . . . . ?
C28 C29 C31 C30 -1.0(7) . . . . ?
C28 C29 C31 C32 -179.5(5) . . . . ?
C43 C42 C41 C40 -1.0(8) . . . . ?
C43 C44 C45 C40 -1.4(8) . . . . ?
C19A C21A C22A C20A -1.8(11) . . . . ?
C19A C21A C22A C58 177.0(9) . . . . ?
C32 C31 C30 C27 179.0(5) . . . . ?
C36 Si1 C35 Lu1 -174.2(3) . . . . ?
C56 C57 C52 C39 -175.8(5) . . . . ?
C56 C57 C52 C53 1.2(7) . . . . ?
C56 C55 C54 C53 1.3(8) . . . . ?
C51 C46 C47 C48 -0.7(7) . . . . ?
C51 C50 C49 C48 -1.2(8) . . . . ?
C38A Si1A C35A Lu1A 55.2(4) . . . . ?
C47 C46 C51 C50 -0.4(7) . . . . ?
C47 C48 C49 C50 0.1(9) . . . . ?
C36A Si1A C35A Lu1A 175.3(3) . . . . ?
C52 C39 C40 C41 -147.3(4) . . . . ?
C52 C39 C40 C45 36.1(6) . . . . ?
C52 C39 C46 C51 73.7(5) . . . . ?
C52 C39 C46 C47 -108.1(5) . . . . ?
C52 C57 C56 C55 -1.9(8) . . . . ?
C5A P2A N3A Lu1A 101.9(3) . . . . ?
C5A P2A N3A C17A -66.0(4) . . . . ?
C5A P2A C4A N1A -100.5(3) . . . . ?
C5A P2A C4A C3A 72.3(5) . . . . ?
C5A P2A C8A C9A 179.0(4) . . . . ?
C5A P2A C8A C10A 53.5(4) . . . . ?
C37A Si1A C35A Lu1A -65.4(4) . . . . ?
C49 C50 C51 C46 1.3(7) . . . . ?
C45 C40 C41 C42 0.8(7) . . . . ?
C37 Si1 C35 Lu1 -55.2(4) . . . . ?
C22A C21A C19A C17A 0.6(8) . . . . ?
C38 Si1 C35 Lu1 66.2(4) . . . . ?
C20A C18A C17A N3A 175.6(7) . . . . ?
C20A C18A C17A C19A 1.5(11) . . . . ?
C20A C22A C58 C60 -161.7(14) . . . . ?
C20A C22A C58 C59 19(2) . . . . ?
C58 C22A C20A C18A -175.9(10) . . . . ?
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 -0.023 0.027 0.163 15.7 0.0 ?
2 0.000 0.000 0.500 145.6 1.9 ?
3 0.023 -0.027 0.837 15.7 0.0 ?
4 -0.051 0.277 0.566 17.7 0.0 ?
5 0.000 0.500 1.000 399.1 71.4 ?
6 0.051 0.723 0.434 17.7 0.0 ?
7 0.500 0.000 0.000 38.4 1.0 ?
8 0.501 0.235 0.472 14.8 0.0 ?
9 0.499 0.765 0.528 14.8 0.0 ?
