#------------------------------------------------------------------------------
#$Date: 2021-05-03 10:10:53 +0200 (lun 03 de may de 2021) $
#$Revision: 264764 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/34/4343436.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_4343436
loop_
_publ_author_name
'Lampland, Nicole L.'
'Zhu, Jing'
'Hovey, Megan'
'Jana, Barun'
'Ellern, Arkady'
'Sadow, Aaron D.'
_publ_section_title
;
 Piano-Stool Lutetium Amido and Imido Compounds Supported by a Constrained
 Bis(oxazoline)cyclopentadienyl Ligand.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6938
_journal_page_last               6946
_journal_paper_doi               10.1021/acs.inorgchem.5b00927
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C76 H92 Lu2 N6 O4'
_chemical_formula_weight         1503.49
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   30.0993(11)
_cell_length_b                   30.0993(11)
_cell_length_c                   20.4326(11)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      24.0138
_cell_measurement_theta_min      2.2948
_cell_volume                     16031.2(12)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57728
_diffrn_reflns_theta_full        28.64
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         1.27
_diffrn_source                   'X-ray tuve'
_diffrn_source_type              'Sealed tube'
_exptl_absorpt_coefficient_mu    2.806
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6876
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         4.654
_refine_diff_density_min         -1.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         9164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0642P)²+91.0180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                7005
_reflns_number_total             9164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00927_si_003.cif
_cod_data_source_block           BoMCpLuNCH2Npth
_cod_depositor_comments
'Adding full bibliography for 4343435--4343437.cif.'
_cod_original_cell_volume        16031.2(15)
_cod_database_code               4343436
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
Lu Lu1 0.55934(2) 0.01930(2) 0.00825(2) 0.03201(8) Uani d . . 1
O O2 0.7003(2) 0.15614(16) 0.0975(2) 0.0608(12) Uani d . . 1
C C1 0.5548(3) 0.0560(3) 0.1971(3) 0.0610(18) Uani d . . 1
H H1A 0.5797 0.0925 0.1908 0.092 Uiso calc U R 1
H H1B 0.5431 0.05 0.2427 0.092 Uiso calc U R 1
H H1C 0.5254 0.046 0.1681 0.092 Uiso calc U R 1
C C2 0.5797(2) 0.0247(2) 0.1813(2) 0.0389(11) Uani d . . 1
C C3 0.5411(3) -0.0324(2) 0.1863(3) 0.0549(16) Uani d . . 1
H H3A 0.5129 -0.0413 0.1554 0.082 Uiso calc U R 1
H H3B 0.5274 -0.0406 0.2309 0.082 Uiso calc U R 1
H H3C 0.558 -0.0521 0.1758 0.082 Uiso calc U R 1
C C4 0.6273(2) 0.0396(3) 0.2234(3) 0.0488(14) Uani d . . 1
H H4A 0.6319 0.0657 0.2564 0.059 Uiso calc U R 1
H H4B 0.6243 0.0092 0.2464 0.059 Uiso calc U R 1
C C5 0.6503(2) 0.0561(2) 0.1185(2) 0.0363(11) Uani d . . 1
C C6 0.8263(4) 0.2239(3) 0.1190(5) 0.111(4) Uani d . . 1
H H6A 0.8092 0.2036 0.1581 0.167 Uiso calc U R 1
H H6B 0.8424 0.2605 0.1294 0.167 Uiso calc U R 1
H H6C 0.8527 0.216 0.1045 0.167 Uiso calc U R 1
C C7 0.7860(3) 0.2103(3) 0.0633(4) 0.0657(19) Uani d . . 1
C C8 0.8099(3) 0.2448(3) 0.0047(4) 0.079(2) Uani d . . 1
H H8A 0.837 0.2394 -0.0132 0.119 Uiso calc U R 1
H H8B 0.8246 0.2807 0.0181 0.119 Uiso calc U R 1
H H8C 0.7836 0.2366 -0.0287 0.119 Uiso calc U R 1
C C9 0.7383(4) 0.2101(3) 0.0885(4) 0.078(2) Uani d . . 1
H H9A 0.7455 0.2289 0.1305 0.094 Uiso calc U R 1
H H9B 0.7261 0.2262 0.0564 0.094 Uiso calc U R 1
C C10 0.7218(2) 0.1310(2) 0.0656(3) 0.0391(12) Uani d . . 1
C C11 0.6882(2) 0.0732(2) 0.0623(2) 0.0350(10) Uani d . . 1
C C12 0.7257(2) 0.0526(2) 0.0719(3) 0.0444(13) Uani d . . 1
H H12A 0.749 0.0626 0.0344 0.067 Uiso calc U R 1
H H12B 0.7062 0.0151 0.0754 0.067 Uiso calc U R 1
H H12C 0.7456 0.0671 0.1121 0.067 Uiso calc U R 1
C C13 0.65808(18) 0.05448(19) -0.0023(2) 0.0317(10) Uani d . . 1
C C14 0.6327(2) 0.0025(2) -0.0227(3) 0.0378(11) Uani d . . 1
C C15 0.6293(2) -0.0439(2) 0.0109(3) 0.0506(15) Uani d . . 1
H H15A 0.5979 -0.0748 -0.003 0.076 Uiso calc U R 1
H H15B 0.6286 -0.04 0.0584 0.076 Uiso calc U R 1
H H15C 0.6592 -0.047 -0.0009 0.076 Uiso calc U R 1
C C16 0.6080(2) -0.0007(2) -0.0823(3) 0.0398(12) Uani d . . 1
C C17 0.5792(2) -0.0485(3) -0.1238(3) 0.0587(17) Uani d . . 1
H H17A 0.6032 -0.0592 -0.1398 0.088 Uiso calc U R 1
H H17B 0.5634 -0.0412 -0.1611 0.088 Uiso calc U R 1
H H17C 0.5525 -0.0761 -0.0974 0.088 Uiso calc U R 1
C C18 0.61697(19) 0.0491(2) -0.0984(2) 0.0383(11) Uani d . . 1
C C19 0.6010(2) 0.0643(3) -0.1610(3) 0.0510(15) Uani d . . 1
H H19A 0.5848 0.0846 -0.1503 0.077 Uiso calc U R 1
H H19B 0.5766 0.0334 -0.1849 0.077 Uiso calc U R 1
H H19C 0.6314 0.0847 -0.1883 0.077 Uiso calc U R 1
C C20 0.64771(19) 0.0834(2) -0.0489(2) 0.0361(11) Uani d . . 1
C C21 0.6645(2) 0.1395(2) -0.0495(3) 0.0446(13) Uani d . . 1
H H21A 0.6468 0.1465 -0.0848 0.067 Uiso calc U R 1
H H21B 0.7017 0.1596 -0.0566 0.067 Uiso calc U R 1
H H21C 0.6561 0.1491 -0.0074 0.067 Uiso calc U R 1
C C22 0.5202(2) 0.09932(19) -0.0412(3) 0.0394(12) Uani d . . 1
H H22A 0.4863 0.0936 -0.0552 0.047 Uiso calc U R 1
H H22B 0.5417 0.1074 -0.081 0.047 Uiso calc U R 1
C C23 0.5442(2) 0.1456(2) 0.0024(3) 0.0406(12) Uani d . . 1
C C24 0.5568(3) 0.1428(2) 0.0662(3) 0.0543(15) Uani d . . 1
H H24 0.5512 0.1109 0.0827 0.065 Uiso calc U R 1
C C25 0.5778(3) 0.1857(3) 0.1077(4) 0.073(2) Uani d . . 1
H H25 0.5863 0.1825 0.1516 0.088 Uiso calc U R 1
C C26 0.5861(3) 0.2318(3) 0.0857(4) 0.070(2) Uani d . . 1
H H26 0.5989 0.2601 0.1149 0.084 Uiso calc U R 1
C C27 0.5759(2) 0.2380(2) 0.0202(4) 0.0533(15) Uani d . . 1
C C28 0.5861(3) 0.2856(3) -0.0039(5) 0.072(2) Uani d . . 1
H H28 0.6009 0.3144 0.0245 0.087 Uiso calc U R 1
C C29 0.5757(3) 0.2918(3) -0.0655(5) 0.080(3) Uani d . . 1
H H29 0.5833 0.3246 -0.0806 0.097 Uiso calc U R 1
C C30 0.5535(3) 0.2494(3) -0.1079(4) 0.075(2) Uani d . . 1
H H30 0.5458 0.2539 -0.1516 0.091 Uiso calc U R 1
C C31 0.5429(3) 0.2015(2) -0.0872(3) 0.0535(16) Uani d . . 1
H H31 0.5278 0.1732 -0.1164 0.064 Uiso calc U R 1
C C32 0.5545(2) 0.1950(2) -0.0220(3) 0.0448(13) Uani d . . 1
C C33 0.4901(3) 0.1021(3) 0.3203(7) 0.137(6) Uani d . G 1
H H33 0.4824 0.0682 0.3097 0.164 Uiso calc U R 1
C C34 0.5008(3) 0.1192(5) 0.3847(6) 0.141(5) Uani d . G 1
H H34 0.5004 0.0971 0.4181 0.169 Uiso calc U R 1
C C35 0.5121(3) 0.1688(5) 0.4001(4) 0.126(4) Uani d . G 1
H H35 0.5194 0.1805 0.4441 0.152 Uiso calc U R 1
C C36 0.5127(3) 0.2012(3) 0.3513(6) 0.133(5) Uani d . G 1
H H36 0.5204 0.235 0.3619 0.16 Uiso calc U R 1
C C37 0.5020(4) 0.1841(4) 0.2869(5) 0.146(5) Uani d . G 1
H H37 0.5024 0.2062 0.2535 0.175 Uiso calc U R 1
C C38 0.4907(3) 0.1345(5) 0.2714(4) 0.148(6) Uani d . G 1
H H38 0.4834 0.1228 0.2275 0.178 Uiso calc U R 1
N N1 0.60169(17) 0.03713(17) 0.1139(2) 0.0357(9) Uani d . . 1
N N2 0.51306(17) 0.05176(16) -0.0147(2) 0.0368(9) Uani d . . 1
N N3 0.76623(19) 0.15622(19) 0.0446(3) 0.0530(13) Uani d . . 1
O O1 0.67038(15) 0.06046(16) 0.17789(18) 0.0461(9) Uani d . . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N2 Lu1 N2 . 10_655 84.24(16)
N2 Lu1 N1 . . 119.28(16)
N2 Lu1 N1 10_655 . 108.84(15)
N2 Lu1 C14 . . 149.62(16)
N2 Lu1 C14 10_655 . 111.02(16)
N1 Lu1 C14 . . 81.65(16)
N2 Lu1 C16 . . 121.66(18)
N2 Lu1 C16 10_655 . 102.62(17)
N1 Lu1 C16 . . 112.85(16)
C14 Lu1 C16 . . 31.41(17)
N2 Lu1 C13 . . 132.18(16)
N2 Lu1 C13 10_655 . 141.58(16)
N1 Lu1 C13 . . 67.64(15)
C14 Lu1 C13 . . 31.66(16)
C16 Lu1 C13 . . 51.71(16)
N2 Lu1 C18 . . 97.61(16)
N2 Lu1 C18 10_655 . 123.38(17)
N1 Lu1 C18 . . 118.35(15)
C14 Lu1 C18 . . 52.01(17)
C16 Lu1 C18 . . 31.40(17)
C13 Lu1 C18 . . 51.39(16)
N2 Lu1 C20 . . 102.66(16)
N2 Lu1 C20 10_655 . 153.41(16)
N1 Lu1 C20 . . 90.34(15)
C14 Lu1 C20 . . 52.33(16)
C16 Lu1 C20 . . 51.78(16)
C13 Lu1 C20 . . 31.38(15)
C18 Lu1 C20 . . 30.89(16)
N2 Lu1 Lu1 . 10_655 42.70(12)
N2 Lu1 Lu1 10_655 10_655 41.54(11)
N1 Lu1 Lu1 . 10_655 123.10(10)
C14 Lu1 Lu1 . 10_655 145.04(12)
C16 Lu1 Lu1 . 10_655 119.92(12)
C13 Lu1 Lu1 . 10_655 168.98(11)
C18 Lu1 Lu1 . 10_655 117.60(11)
C20 Lu1 Lu1 . 10_655 139.08(11)
C10 O2 C9 . . 103.3(5)
C2 C1 H1A . . 109.5
C2 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
C2 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
N1 C2 C1 . . 109.7(4)
N1 C2 C3 . . 109.8(4)
C1 C2 C3 . . 110.8(5)
N1 C2 C4 . . 102.2(4)
C1 C2 C4 . . 112.4(5)
C3 C2 C4 . . 111.6(5)
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
O1 C4 C2 . . 105.5(4)
O1 C4 H4A . . 110.6
C2 C4 H4A . . 110.6
O1 C4 H4B . . 110.6
C2 C4 H4B . . 110.6
H4A C4 H4B . . 108.8
N1 C5 O1 . . 118.1(5)
N1 C5 C11 . . 126.4(5)
O1 C5 C11 . . 115.5(5)
C7 C6 H6A . . 109.5
C7 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C7 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
N3 C7 C8 . . 110.1(7)
N3 C7 C9 . . 103.0(5)
C8 C7 C9 . . 113.3(7)
N3 C7 C6 . . 108.0(6)
C8 C7 C6 . . 110.9(7)
C9 C7 C6 . . 111.3(8)
C7 C8 H8A . . 109.5
C7 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C7 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
O2 C9 C7 . . 105.1(6)
O2 C9 H9A . . 110.7
C7 C9 H9A . . 110.7
O2 C9 H9B . . 110.7
C7 C9 H9B . . 110.7
H9A C9 H9B . . 108.8
N3 C10 O2 . . 119.2(5)
N3 C10 C11 . . 125.7(5)
O2 C10 C11 . . 115.1(5)
C10 C11 C5 . . 108.3(4)
C10 C11 C13 . . 113.0(4)
C5 C11 C13 . . 108.7(4)
C10 C11 C12 . . 104.7(4)
C5 C11 C12 . . 110.0(4)
C13 C11 C12 . . 112.1(4)
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C14 C13 C20 . . 108.5(5)
C14 C13 C11 . . 123.3(4)
C20 C13 C11 . . 128.1(4)
C14 C13 Lu1 . . 72.7(3)
C20 C13 Lu1 . . 75.6(3)
C11 C13 Lu1 . . 114.7(3)
C16 C14 C13 . . 107.7(5)
C16 C14 C15 . . 122.8(5)
C13 C14 C15 . . 129.6(5)
C16 C14 Lu1 . . 75.4(3)
C13 C14 Lu1 . . 75.6(3)
C15 C14 Lu1 . . 113.6(4)
C14 C15 H15A . . 109.5
C14 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C14 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
C14 C16 C18 . . 108.3(5)
C14 C16 C17 . . 125.6(6)
C18 C16 C17 . . 126.0(5)
C14 C16 Lu1 . . 73.1(3)
C18 C16 Lu1 . . 75.8(3)
C17 C16 Lu1 . . 119.8(4)
C16 C17 H17A . . 109.5
C16 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C16 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
C20 C18 C16 . . 108.3(5)
C20 C18 C19 . . 125.1(5)
C16 C18 C19 . . 126.3(5)
C20 C18 Lu1 . . 74.7(3)
C16 C18 Lu1 . . 72.8(3)
C19 C18 Lu1 . . 123.0(4)
C18 C19 H19A . . 109.5
C18 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C18 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
C18 C20 C13 . . 107.2(5)
C18 C20 C21 . . 123.1(5)
C13 C20 C21 . . 129.7(5)
C18 C20 Lu1 . . 74.4(3)
C13 C20 Lu1 . . 73.0(3)
C21 C20 Lu1 . . 118.2(3)
C20 C21 H21A . . 109.5
C20 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C20 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
N2 C22 C23 . . 117.5(5)
N2 C22 H22A . . 107.9
C23 C22 H22A . . 107.9
N2 C22 H22B . . 107.9
C23 C22 H22B . . 107.9
H22A C22 H22B . . 107.2
C24 C23 C32 . . 117.9(6)
C24 C23 C22 . . 121.7(5)
C32 C23 C22 . . 120.4(5)
C23 C24 C25 . . 121.9(6)
C23 C24 H24 . . 119.1
C25 C24 H24 . . 119.1
C26 C25 C24 . . 120.6(7)
C26 C25 H25 . . 119.7
C24 C25 H25 . . 119.7
C25 C26 C27 . . 120.7(7)
C25 C26 H26 . . 119.7
C27 C26 H26 . . 119.7
C28 C27 C26 . . 121.5(7)
C28 C27 C32 . . 119.4(7)
C26 C27 C32 . . 119.2(6)
C29 C28 C27 . . 122.0(8)
C29 C28 H28 . . 119.0
C27 C28 H28 . . 119.0
C28 C29 C30 . . 119.6(7)
C28 C29 H29 . . 120.2
C30 C29 H29 . . 120.2
C31 C30 C29 . . 121.1(8)
C31 C30 H30 . . 119.4
C29 C30 H30 . . 119.4
C30 C31 C32 . . 119.4(7)
C30 C31 H31 . . 120.3
C32 C31 H31 . . 120.3
C27 C32 C31 . . 118.4(6)
C27 C32 C23 . . 119.7(6)
C31 C32 C23 . . 121.8(6)
C34 C33 C38 . . 120.0
C34 C33 H33 . . 120.0
C38 C33 H33 . . 120.0
C35 C34 C33 . . 120.0
C35 C34 H34 . . 120.0
C33 C34 H34 . . 120.0
C34 C35 C36 . . 120.0
C34 C35 H35 . . 120.0
C36 C35 H35 . . 120.0
C37 C36 C35 . . 120.0
C37 C36 H36 . . 120.0
C35 C36 H36 . . 120.0
C38 C37 C36 . . 120.0
C38 C37 H37 . . 120.0
C36 C37 H37 . . 120.0
C37 C38 C33 . . 120.0
C37 C38 H38 . . 120.0
C33 C38 H38 . . 120.0
C5 N1 C2 . . 107.9(4)
C5 N1 Lu1 . . 121.4(3)
C2 N1 Lu1 . . 130.4(3)
C22 N2 Lu1 . . 137.3(3)
C22 N2 Lu1 . 10_655 125.5(3)
Lu1 N2 Lu1 . 10_655 95.76(16)
C10 N3 C7 . . 107.5(6)
C5 O1 C4 . . 106.1(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Lu1 N2 . 2.116(4)
Lu1 N2 10_655 2.163(4)
Lu1 N1 . 2.426(4)
Lu1 C14 . 2.580(5)
Lu1 C16 . 2.609(5)
Lu1 C13 . 2.618(5)
Lu1 C18 . 2.648(5)
Lu1 C20 . 2.651(5)
Lu1 Lu1 10_655 3.1739(4)
O2 C10 . 1.380(7)
O2 C9 . 1.457(8)
C1 C2 . 1.505(8)
C1 H1A . 0.98
C1 H1B . 0.98
C1 H1C . 0.98
C2 N1 . 1.493(6)
C2 C3 . 1.522(8)
C2 C4 . 1.534(8)
C3 H3A . 0.98
C3 H3B . 0.98
C3 H3C . 0.98
C4 O1 . 1.458(7)
C4 H4A . 0.99
C4 H4B . 0.99
C5 N1 . 1.281(7)
C5 O1 . 1.332(6)
C5 C11 . 1.515(7)
C6 C7 . 1.562(11)
C6 H6A . 0.98
C6 H6B . 0.98
C6 H6C . 0.98
C7 N3 . 1.477(9)
C7 C8 . 1.510(10)
C7 C9 . 1.523(12)
C8 H8A . 0.98
C8 H8B . 0.98
C8 H8C . 0.98
C9 H9A . 0.99
C9 H9B . 0.99
C10 N3 . 1.239(7)
C10 C11 . 1.515(7)
C11 C13 . 1.541(7)
C11 C12 . 1.547(7)
C12 H12A . 0.98
C12 H12B . 0.98
C12 H12C . 0.98
C13 C14 . 1.418(7)
C13 C20 . 1.425(7)
C14 C16 . 1.405(8)
C14 C15 . 1.512(8)
C15 H15A . 0.98
C15 H15B . 0.98
C15 H15C . 0.98
C16 C18 . 1.423(8)
C16 C17 . 1.514(8)
C17 H17A . 0.98
C17 H17B . 0.98
C17 H17C . 0.98
C18 C20 . 1.411(8)
C18 C19 . 1.514(7)
C19 H19A . 0.98
C19 H19B . 0.98
C19 H19C . 0.98
C20 C21 . 1.501(8)
C21 H21A . 0.98
C21 H21B . 0.98
C21 H21C . 0.98
C22 N2 . 1.442(6)
C22 C23 . 1.500(8)
C22 H22A . 0.99
C22 H22B . 0.99
C23 C24 . 1.371(8)
C23 C32 . 1.446(7)
C24 C25 . 1.405(9)
C24 H24 . 0.95
C25 C26 . 1.356(11)
C25 H25 . 0.95
C26 C27 . 1.408(11)
C26 H26 . 0.95
C27 C28 . 1.395(9)
C27 C32 . 1.415(9)
C28 C29 . 1.332(12)
C28 H28 . 0.95
C29 C30 . 1.404(12)
C29 H29 . 0.95
C30 C31 . 1.377(9)
C30 H30 . 0.95
C31 C32 . 1.416(9)
C31 H31 . 0.95
C33 C34 . 1.39
C33 C38 . 1.39
C33 H33 . 0.95
C34 C35 . 1.39
C34 H34 . 0.95
C35 C36 . 1.39
C35 H35 . 0.95
C36 C37 . 1.39
C36 H36 . 0.95
C37 C38 . 1.39
C37 H37 . 0.95
C38 H38 . 0.95
N2 Lu1 10_655 2.163(4)
