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#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/83/7228336.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_7228336
loop_
_publ_author_name
'Motolko, Kelly S. A.'
'Emslie, David J. H.'
'Britten, James F.'
_publ_section_title
;
 Rigid NON-donor pincer ligand complexes of lutetium and lanthanum:
 synthesis and hydroamination catalysis
;
_journal_issue                   45
_journal_name_full               'RSC Adv.'
_journal_page_first              27938
_journal_paper_doi               10.1039/C7RA04432A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         '4(C61 H93 Lu N2 O2 Si), 2(C6 H6)'
_chemical_formula_sum            'C256 H384 Lu4 N8 O8 Si4'
_chemical_formula_weight         4513.93
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-02-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-04-19 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6878(11)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   22.6630(5)
_cell_length_b                   14.5298(3)
_cell_length_c                   20.3925(4)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.622
_cell_measurement_theta_min      2.273
_cell_volume                     6149.3(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_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       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            207822
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.593
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0636 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.8453.
The λ/2 correction factor is 0.00150.'
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       rod
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         18762
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0328P)²+5.0472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15662
_reflns_number_total             18762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra04432a2.cif
_cod_data_source_block           xn2luch2sime3_0m
_cod_database_code               7228336
_shelx_shelxl_version_number     2014/7
_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   0.892
_shelx_estimated_absorpt_t_min   0.555
_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. Shared sites
{C16, C16A}
3. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C16A)
4. Same fragment restrains
{C16A, C17A, C18A, C19A} sigma for 1-2: 0.002, 1-3: 0.004
as
{C16, C17, C18, C19}
5. Others
 Sof(C16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(C16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C36(H36), C45(H45), C48(H48), C51(H51)
6.b Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B)
6.c Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F),
 C19A(H19D,H19E,H19F), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
6.d Me refined as rotating group:
 C46(H46A,H46B,H46C)
6.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C26(H26), C28(H28), C41(H41), C43(H43),
 C62(H62), C63(H63), C64(H64)
;
_olex2_submission_original_sample_id C61H93N2O2LuSi
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.19805(2) 0.60345(2) 0.37100(2) 0.01559(3) Uani 1 1 d . . . .
Si1 Si 0.11186(3) 0.58522(4) 0.48768(3) 0.02285(12) Uani 1 1 d . . . .
O1 O 0.27996(6) 0.56188(9) 0.47748(7) 0.0155(2) Uani 1 1 d . . . .
O2 O 0.15038(8) 0.64711(11) 0.25483(7) 0.0264(3) Uani 1 1 d . . . .
N1 N 0.25982(8) 0.72436(11) 0.42064(8) 0.0158(3) Uani 1 1 d . . . .
N2 N 0.22387(8) 0.45590(11) 0.36855(8) 0.0170(3) Uani 1 1 d . . . .
C1 C 0.41605(10) 0.68083(14) 0.61752(10) 0.0206(4) Uani 1 1 d . . . .
H1 H 0.4510 0.6696 0.6621 0.025 Uiso 1 1 calc R . . .
C2 C 0.40745(9) 0.76894(14) 0.58846(10) 0.0195(4) Uani 1 1 d . . . .
C3 C 0.35540(9) 0.78636(14) 0.52316(10) 0.0188(4) Uani 1 1 d . . . .
H3 H 0.3492 0.8467 0.5037 0.023 Uiso 1 1 calc R . . .
C4 C 0.31247(9) 0.71647(13) 0.48617(9) 0.0164(3) Uani 1 1 d . . . .
C5 C 0.26814(9) 0.41278(13) 0.42930(10) 0.0161(3) Uani 1 1 d . . . .
C6 C 0.28602(9) 0.31968(14) 0.43708(11) 0.0201(4) Uani 1 1 d . . . .
H6 H 0.2656 0.2785 0.3983 0.024 Uiso 1 1 calc R . . .
C7 C 0.33371(10) 0.28618(14) 0.50127(11) 0.0221(4) Uani 1 1 d . . . .
C8 C 0.36376(10) 0.34703(14) 0.55768(11) 0.0213(4) Uani 1 1 d . . . .
H8 H 0.3958 0.3242 0.6010 0.026 Uiso 1 1 calc R . . .
C9 C 0.38200(9) 0.50991(14) 0.61314(9) 0.0182(4) Uani 1 1 d . . . .
C10 C 0.37431(9) 0.60778(13) 0.58250(9) 0.0167(3) Uani 1 1 d . . . .
C11 C 0.32426(9) 0.62902(13) 0.51835(9) 0.0154(3) Uani 1 1 d . . . .
C12 C 0.30012(9) 0.46970(13) 0.48946(9) 0.0154(3) Uani 1 1 d . . . .
C13 C 0.34824(9) 0.44111(14) 0.55256(10) 0.0172(4) Uani 1 1 d . . . .
C14 C 0.45426(10) 0.48599(15) 0.65167(11) 0.0241(4) Uani 1 1 d . . . .
H14A H 0.4752 0.5304 0.6902 0.036 Uiso 1 1 calc R . . .
H14B H 0.4589 0.4239 0.6719 0.036 Uiso 1 1 calc R . . .
H14C H 0.4745 0.4885 0.6173 0.036 Uiso 1 1 calc R . . .
C15 C 0.34993(12) 0.50445(16) 0.66705(11) 0.0276(5) Uani 1 1 d . . . .
H15A H 0.3709 0.5481 0.7062 0.041 Uiso 1 1 calc R . . .
H15B H 0.3041 0.5199 0.6427 0.041 Uiso 1 1 calc R . . .
H15C H 0.3544 0.4419 0.6864 0.041 Uiso 1 1 calc R . . .
C16 C 0.35287(11) 0.18423(15) 0.50703(13) 0.0318(5) Uani 0.604(5) 1 d D P A 1
C17 C 0.3024(2) 0.1235(3) 0.5070(4) 0.0538(17) Uani 0.604(5) 1 d D P A 1
H17A H 0.3172 0.0595 0.5108 0.081 Uiso 0.604(5) 1 calc R P A 1
H17B H 0.2917 0.1381 0.5478 0.081 Uiso 0.604(5) 1 calc R P A 1
H17C H 0.2641 0.1315 0.4624 0.081 Uiso 0.604(5) 1 calc R P A 1
C18 C 0.3688(3) 0.1610(4) 0.4408(3) 0.066(2) Uani 0.604(5) 1 d D P A 1
H18A H 0.4031 0.2020 0.4404 0.099 Uiso 0.604(5) 1 calc R P A 1
H18B H 0.3833 0.0969 0.4440 0.099 Uiso 0.604(5) 1 calc R P A 1
H18C H 0.3302 0.1696 0.3966 0.099 Uiso 0.604(5) 1 calc R P A 1
C19 C 0.4185(2) 0.1641(3) 0.5709(3) 0.059(2) Uani 0.604(5) 1 d D P A 1
H19A H 0.4513 0.2066 0.5690 0.089 Uiso 0.604(5) 1 calc R P A 1
H19B H 0.4137 0.1724 0.6162 0.089 Uiso 0.604(5) 1 calc R P A 1
H19C H 0.4316 0.1006 0.5676 0.089 Uiso 0.604(5) 1 calc R P A 1
C16A C 0.35287(11) 0.18423(15) 0.50703(13) 0.0318(5) Uani 0.396(5) 1 d D P A 2
C17A C 0.3102(4) 0.1249(4) 0.4515(4) 0.064(4) Uani 0.396(5) 1 d D P A 2
H17D H 0.3267 0.0617 0.4601 0.096 Uiso 0.396(5) 1 calc R P A 2
H17E H 0.2671 0.1268 0.4519 0.096 Uiso 0.396(5) 1 calc R P A 2
H17F H 0.3079 0.1459 0.4049 0.096 Uiso 0.396(5) 1 calc R P A 2
C18A C 0.4234(3) 0.1767(5) 0.5137(5) 0.053(2) Uani 0.396(5) 1 d D P A 2
H18D H 0.4511 0.2178 0.5517 0.079 Uiso 0.396(5) 1 calc R P A 2
H18E H 0.4385 0.1132 0.5252 0.079 Uiso 0.396(5) 1 calc R P A 2
H18F H 0.4253 0.1945 0.4682 0.079 Uiso 0.396(5) 1 calc R P A 2
C19A C 0.3584(4) 0.1513(4) 0.5827(3) 0.049(2) Uani 0.396(5) 1 d D P A 2
H19D H 0.3875 0.1924 0.6196 0.073 Uiso 0.396(5) 1 calc R P A 2
H19E H 0.3157 0.1526 0.5841 0.073 Uiso 0.396(5) 1 calc R P A 2
H19F H 0.3755 0.0884 0.5914 0.073 Uiso 0.396(5) 1 calc R P A 2
C20 C 0.45301(10) 0.84873(15) 0.62716(11) 0.0238(4) Uani 1 1 d . . . .
C21 C 0.51638(13) 0.81514(19) 0.68430(16) 0.0470(7) Uani 1 1 d . . . .
H21A H 0.5383 0.7755 0.6622 0.071 Uiso 1 1 calc R . . .
H21B H 0.5438 0.8681 0.7068 0.071 Uiso 1 1 calc R . . .
H21C H 0.5078 0.7802 0.7207 0.071 Uiso 1 1 calc R . . .
C22 C 0.41874(13) 0.91081(19) 0.66160(16) 0.0416(7) Uani 1 1 d . . . .
H22A H 0.3779 0.9324 0.6248 0.062 Uiso 1 1 calc R . . .
H22B H 0.4102 0.8759 0.6980 0.062 Uiso 1 1 calc R . . .
H22C H 0.4462 0.9638 0.6841 0.062 Uiso 1 1 calc R . . .
C23 C 0.46926(15) 0.9066(2) 0.57340(16) 0.0469(7) Uani 1 1 d . . . .
H23A H 0.4293 0.9294 0.5357 0.070 Uiso 1 1 calc R . . .
H23B H 0.4963 0.9588 0.5983 0.070 Uiso 1 1 calc R . . .
H23C H 0.4925 0.8684 0.5520 0.070 Uiso 1 1 calc R . . .
C24 C 0.24650(9) 0.81375(13) 0.38737(9) 0.0162(3) Uani 1 1 d . . . .
C25 C 0.20466(9) 0.87543(13) 0.40167(10) 0.0177(4) Uani 1 1 d . . . .
C26 C 0.18815(10) 0.95824(14) 0.36365(10) 0.0199(4) Uani 1 1 d . . . .
H26 H 0.1602 0.9995 0.3734 0.024 Uiso 1 1 calc R . . .
C27 C 0.21112(10) 0.98265(14) 0.31194(10) 0.0211(4) Uani 1 1 d . . . .
C28 C 0.25343(11) 0.92235(15) 0.30030(11) 0.0231(4) Uani 1 1 d . . . .
H28 H 0.2706 0.9385 0.2664 0.028 Uiso 1 1 calc R . . .
C29 C 0.27177(10) 0.83827(14) 0.33689(10) 0.0198(4) Uani 1 1 d . . . .
C30 C 0.31972(11) 0.77744(16) 0.32182(12) 0.0268(4) Uani 1 1 d . . . .
H30 H 0.3202 0.7159 0.3440 0.032 Uiso 1 1 calc R . . .
C31 C 0.38802(12) 0.8176(2) 0.35645(14) 0.0434(7) Uani 1 1 d . . . .
H31A H 0.4180 0.7775 0.3461 0.065 Uiso 1 1 calc R . . .
H31B H 0.3885 0.8791 0.3369 0.065 Uiso 1 1 calc R . . .
H31C H 0.4012 0.8218 0.4084 0.065 Uiso 1 1 calc R . . .
C32 C 0.30070(12) 0.76266(16) 0.24133(12) 0.0291(5) Uani 1 1 d . . . .
H32A H 0.3328 0.7233 0.2342 0.044 Uiso 1 1 calc R . . .
H32B H 0.2583 0.7330 0.2203 0.044 Uiso 1 1 calc R . . .
H32C H 0.2989 0.8222 0.2181 0.044 Uiso 1 1 calc R . . .
C33 C 0.17865(10) 0.85486(15) 0.45815(10) 0.0205(4) Uani 1 1 d . . . .
H33 H 0.1853 0.7877 0.4696 0.025 Uiso 1 1 calc R . . .
C34 C 0.21583(12) 0.90791(18) 0.52750(12) 0.0316(5) Uani 1 1 d . . . .
H34A H 0.1980 0.8933 0.5628 0.047 Uiso 1 1 calc R . . .
H34B H 0.2614 0.8902 0.5464 0.047 Uiso 1 1 calc R . . .
H34C H 0.2119 0.9741 0.5176 0.047 Uiso 1 1 calc R . . .
C35 C 0.10630(11) 0.87450(17) 0.43257(13) 0.0288(5) Uani 1 1 d . . . .
H35A H 0.0923 0.8600 0.4711 0.043 Uiso 1 1 calc R . . .
H35B H 0.0981 0.9396 0.4197 0.043 Uiso 1 1 calc R . . .
H35C H 0.0823 0.8364 0.3906 0.043 Uiso 1 1 calc R . . .
C36 C 0.18817(11) 1.07168(15) 0.27015(12) 0.0256(4) Uani 1 1 d . . . .
H36 H 0.1874 1.1199 0.3048 0.031 Uiso 1 1 calc R . . .
C37 C 0.11905(13) 1.06085(19) 0.21386(14) 0.0394(6) Uani 1 1 d . . . .
H37A H 0.1049 1.1187 0.1874 0.059 Uiso 1 1 calc R . . .
H37B H 0.1176 1.0115 0.1805 0.059 Uiso 1 1 calc R . . .
H37C H 0.0904 1.0455 0.2377 0.059 Uiso 1 1 calc R . . .
C38 C 0.23170(14) 1.10673(17) 0.23467(15) 0.0374(6) Uani 1 1 d . . . .
H38A H 0.2139 1.1640 0.2089 0.056 Uiso 1 1 calc R . . .
H38B H 0.2749 1.1183 0.2714 0.056 Uiso 1 1 calc R . . .
H38C H 0.2342 1.0604 0.2009 0.056 Uiso 1 1 calc R . . .
C39 C 0.20043(9) 0.40660(13) 0.30219(10) 0.0170(3) Uani 1 1 d . . . .
C40 C 0.23889(10) 0.40001(13) 0.26217(10) 0.0180(3) Uani 1 1 d . . . .
C41 C 0.21171(11) 0.36624(15) 0.19203(10) 0.0220(4) Uani 1 1 d . . . .
H41 H 0.2375 0.3636 0.1651 0.026 Uiso 1 1 calc R . . .
C42 C 0.14803(11) 0.33636(15) 0.16047(10) 0.0248(4) Uani 1 1 d . . . .
C43 C 0.11214(10) 0.33777(16) 0.20232(11) 0.0254(4) Uani 1 1 d . . . .
H43 H 0.0693 0.3148 0.1824 0.031 Uiso 1 1 calc R . . .
C44 C 0.13685(10) 0.37171(15) 0.27239(10) 0.0211(4) Uani 1 1 d . . . .
C45 C 0.09652(10) 0.36721(17) 0.31658(11) 0.0251(4) Uani 1 1 d . . . .
H45 H 0.1184 0.4056 0.3604 0.030 Uiso 1 1 calc R . . .
C46 C 0.09402(13) 0.26820(19) 0.34094(14) 0.0380(6) Uani 1 1 d . . . .
H46A H 0.1380 0.2458 0.3680 0.057 Uiso 1 1 calc GR . . .
H46B H 0.0726 0.2289 0.2989 0.057 Uiso 1 1 calc GR . . .
H46C H 0.0699 0.2665 0.3714 0.057 Uiso 1 1 calc GR . . .
C47 C 0.02829(11) 0.40499(18) 0.27703(15) 0.0350(5) Uani 1 1 d . . . .
H47A H 0.0047 0.4003 0.3080 0.053 Uiso 1 1 calc R . . .
H47B H 0.0306 0.4696 0.2645 0.053 Uiso 1 1 calc R . . .
H47C H 0.0059 0.3692 0.2333 0.053 Uiso 1 1 calc R . . .
C48 C 0.30875(10) 0.43143(15) 0.29310(11) 0.0208(4) Uani 1 1 d . . . .
H48 H 0.3225 0.4384 0.3460 0.025 Uiso 1 1 calc R . . .
C49 C 0.31574(12) 0.52516(19) 0.26349(14) 0.0373(6) Uani 1 1 d . . . .
H49A H 0.3611 0.5438 0.2842 0.056 Uiso 1 1 calc R . . .
H49B H 0.3006 0.5214 0.2113 0.056 Uiso 1 1 calc R . . .
H49C H 0.2900 0.5707 0.2759 0.056 Uiso 1 1 calc R . . .
C50 C 0.35376(13) 0.3608(2) 0.28124(18) 0.0483(7) Uani 1 1 d . . . .
H50A H 0.3981 0.3840 0.3020 0.072 Uiso 1 1 calc R . . .
H50B H 0.3514 0.3026 0.3044 0.072 Uiso 1 1 calc R . . .
H50C H 0.3406 0.3507 0.2298 0.072 Uiso 1 1 calc R . . .
C51 C 0.11756(13) 0.30328(19) 0.08324(11) 0.0364(6) Uani 1 1 d . . . .
H51 H 0.0928 0.2459 0.0821 0.044 Uiso 1 1 calc R . . .
C52 C 0.06997(16) 0.3750(3) 0.03729(14) 0.0620(10) Uani 1 1 d . . . .
H52A H 0.0390 0.3894 0.0582 0.093 Uiso 1 1 calc R . . .
H52B H 0.0933 0.4310 0.0353 0.093 Uiso 1 1 calc R . . .
H52C H 0.0470 0.3508 -0.0112 0.093 Uiso 1 1 calc R . . .
C53 C 0.16575(16) 0.2808(2) 0.05092(13) 0.0448(7) Uani 1 1 d . . . .
H53A H 0.1426 0.2601 0.0014 0.067 Uiso 1 1 calc R . . .
H53B H 0.1909 0.3359 0.0516 0.067 Uiso 1 1 calc R . . .
H53C H 0.1947 0.2319 0.0789 0.067 Uiso 1 1 calc R . . .
C54 C 0.10815(10) 0.61681(15) 0.39831(11) 0.0228(4) Uani 1 1 d . . . .
H54A H 0.0939 0.6818 0.3897 0.027 Uiso 1 1 calc R . . .
H54B H 0.0735 0.5793 0.3628 0.027 Uiso 1 1 calc R . . .
C55 C 0.03486(12) 0.61431(17) 0.49806(14) 0.0318(5) Uani 1 1 d . . . .
H55A H 0.0389 0.5965 0.5460 0.048 Uiso 1 1 calc R . . .
H55B H 0.0269 0.6807 0.4915 0.048 Uiso 1 1 calc R . . .
H55C H -0.0011 0.5809 0.4620 0.048 Uiso 1 1 calc R . . .
C56 C 0.17840(11) 0.64632(18) 0.56261(11) 0.0287(5) Uani 1 1 d . . . .
H56A H 0.1782 0.6272 0.6086 0.043 Uiso 1 1 calc R . . .
H56B H 0.2200 0.6306 0.5613 0.043 Uiso 1 1 calc R . . .
H56C H 0.1716 0.7130 0.5569 0.043 Uiso 1 1 calc R . . .
C57 C 0.12749(13) 0.45869(16) 0.50346(13) 0.0315(5) Uani 1 1 d . . . .
H57A H 0.1294 0.4426 0.5509 0.047 Uiso 1 1 calc R . . .
H57B H 0.0927 0.4241 0.4668 0.047 Uiso 1 1 calc R . . .
H57C H 0.1686 0.4432 0.5009 0.047 Uiso 1 1 calc R . . .
C58 C 0.10996(13) 0.73124(18) 0.23684(13) 0.0373(6) Uani 1 1 d . . . .
H58A H 0.0759 0.7269 0.2554 0.045 Uiso 1 1 calc R . . .
H58B H 0.1365 0.7864 0.2576 0.045 Uiso 1 1 calc R . . .
C59 C 0.08127(15) 0.7362(2) 0.15757(15) 0.0496(8) Uani 1 1 d . . . .
H59A H 0.1084 0.7737 0.1400 0.060 Uiso 1 1 calc R . . .
H59B H 0.0375 0.7633 0.1397 0.060 Uiso 1 1 calc R . . .
C60 C 0.07879(14) 0.6371(2) 0.13392(13) 0.0458(7) Uani 1 1 d . . . .
H60A H 0.0404 0.6053 0.1345 0.055 Uiso 1 1 calc R . . .
H60B H 0.0782 0.6330 0.0852 0.055 Uiso 1 1 calc R . . .
C61 C 0.13991(12) 0.59675(17) 0.18876(11) 0.0304(5) Uani 1 1 d . . . .
H61A H 0.1349 0.5300 0.1949 0.036 Uiso 1 1 calc R . . .
H61B H 0.1764 0.6061 0.1745 0.036 Uiso 1 1 calc R . . .
C62 C 0.54778(11) 0.56470(18) 0.53316(12) 0.0302(5) Uani 1 1 d . . . .
H62 H 0.5806 0.6089 0.5559 0.036 Uiso 1 1 calc R . . .
C63 C 0.48490(12) 0.59344(17) 0.49308(12) 0.0289(5) Uani 1 1 d . . . .
H63 H 0.4746 0.6571 0.4884 0.035 Uiso 1 1 calc R . . .
C64 C 0.43742(11) 0.52850(18) 0.46003(12) 0.0290(5) Uani 1 1 d . . . .
H64 H 0.3945 0.5479 0.4325 0.035 Uiso 1 1 calc R . . .
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'
Lu Lu -0.4720 5.8584 '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'
Si Si 0.0817 0.0704 '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
O1 Lu1 C54 104.38(6) . .
O2 Lu1 O1 157.91(5) . .
O2 Lu1 C54 97.56(7) . .
N1 Lu1 O1 69.85(5) . .
N1 Lu1 O2 101.76(6) . .
N1 Lu1 N2 130.41(6) . .
N1 Lu1 C54 106.09(7) . .
N2 Lu1 O1 69.44(5) . .
N2 Lu1 O2 105.39(6) . .
N2 Lu1 C54 110.41(7) . .
C54 Si1 C55 112.14(11) . .
C54 Si1 C56 112.80(10) . .
C54 Si1 C57 110.08(10) . .
C56 Si1 C55 106.16(11) . .
C57 Si1 C55 108.63(11) . .
C57 Si1 C56 106.77(12) . .
C11 O1 Lu1 119.35(11) . .
C12 O1 Lu1 119.84(10) . .
C12 O1 C11 116.94(14) . .
C58 O2 Lu1 118.53(13) . .
C61 O2 Lu1 130.90(13) . .
C61 O2 C58 109.16(16) . .
C4 N1 Lu1 120.81(12) . .
C4 N1 C24 117.56(16) . .
C24 N1 Lu1 121.62(11) . .
C5 N2 Lu1 121.02(12) . .
C5 N2 C39 118.52(16) . .
C39 N2 Lu1 120.11(12) . .
C2 C1 H1 119.1 . .
C2 C1 C10 121.75(17) . .
C10 C1 H1 119.1 . .
C1 C2 C3 119.41(18) . .
C1 C2 C20 121.57(17) . .
C3 C2 C20 119.01(18) . .
C2 C3 H3 119.4 . .
C4 C3 C2 121.23(18) . .
C4 C3 H3 119.4 . .
N1 C4 C3 126.83(18) . .
N1 C4 C11 116.81(17) . .
C3 C4 C11 116.35(17) . .
N2 C5 C6 127.40(17) . .
N2 C5 C12 116.36(16) . .
C6 C5 C12 116.22(17) . .
C5 C6 H6 119.4 . .
C5 C6 C7 121.18(18) . .
C7 C6 H6 119.4 . .
C6 C7 C16 119.52(18) . .
C6 C7 C16A 119.52(18) . .
C8 C7 C6 119.12(18) . .
C8 C7 C16 121.34(18) . .
C8 C7 C16A 121.34(18) . .
C7 C8 H8 118.9 . .
C7 C8 C13 122.11(18) . .
C13 C8 H8 118.9 . .
C10 C9 C14 109.84(17) . .
C10 C9 C15 109.18(16) . .
C13 C9 C10 109.73(14) . .
C13 C9 C14 110.30(16) . .
C13 C9 C15 108.36(17) . .
C15 C9 C14 109.41(16) . .
C1 C10 C9 123.21(16) . .
C11 C10 C1 116.16(18) . .
C11 C10 C9 120.62(17) . .
C4 C11 O1 113.17(15) . .
C10 C11 O1 121.72(17) . .
C10 C11 C4 125.09(18) . .
O1 C12 C5 112.91(15) . .
C13 C12 O1 122.09(17) . .
C13 C12 C5 124.93(18) . .
C8 C13 C9 123.05(16) . .
C12 C13 C8 116.39(18) . .
C12 C13 C9 120.57(17) . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C9 C15 H15A 109.5 . .
C9 C15 H15B 109.5 . .
C9 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C7 C16 C18 107.3(2) . .
C7 C16 C19 113.0(2) . .
C17 C16 C7 113.0(3) . .
C17 C16 C18 108.9(4) . .
C17 C16 C19 112.0(3) . .
C19 C16 C18 101.9(3) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C7 C16A C18A 108.9(3) . .
C7 C16A C19A 106.1(3) . .
C17A C16A C7 115.9(3) . .
C17A C16A C18A 111.6(4) . .
C17A C16A C19A 110.7(4) . .
C18A C16A C19A 102.7(3) . .
C16A C17A H17D 109.5 . .
C16A C17A H17E 109.5 . .
C16A C17A H17F 109.5 . .
H17D C17A H17E 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C16A C18A H18D 109.5 . .
C16A C18A H18E 109.5 . .
C16A C18A H18F 109.5 . .
H18D C18A H18E 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C16A C19A H19D 109.5 . .
C16A C19A H19E 109.5 . .
C16A C19A H19F 109.5 . .
H19D C19A H19E 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C21 C20 C2 112.50(19) . .
C21 C20 C22 109.5(2) . .
C21 C20 C23 107.4(2) . .
C22 C20 C2 108.57(18) . .
C22 C20 C23 108.4(2) . .
C23 C20 C2 110.41(18) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 N1 120.27(16) . .
C29 C24 N1 120.14(17) . .
C29 C24 C25 119.46(17) . .
C24 C25 C33 121.79(17) . .
C26 C25 C24 118.81(17) . .
C26 C25 C33 119.39(17) . .
C25 C26 H26 118.7 . .
C27 C26 C25 122.65(18) . .
C27 C26 H26 118.7 . .
C26 C27 C36 119.46(19) . .
C28 C27 C26 117.48(18) . .
C28 C27 C36 123.04(18) . .
C27 C28 H28 118.8 . .
C27 C28 C29 122.39(19) . .
C29 C28 H28 118.8 . .
C24 C29 C30 122.14(18) . .
C28 C29 C24 119.16(18) . .
C28 C29 C30 118.68(18) . .
C29 C30 H30 107.8 . .
C29 C30 C31 110.8(2) . .
C29 C30 C32 112.32(18) . .
C31 C30 H30 107.8 . .
C31 C30 C32 110.05(19) . .
C32 C30 H30 107.8 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C25 C33 H33 107.5 . .
C25 C33 C34 111.34(17) . .
C25 C33 C35 113.13(17) . .
C34 C33 H33 107.5 . .
C34 C33 C35 109.66(18) . .
C35 C33 H33 107.5 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C27 C36 H36 107.4 . .
C27 C36 C37 110.40(19) . .
C27 C36 C38 114.13(19) . .
C37 C36 H36 107.4 . .
C38 C36 H36 107.4 . .
C38 C36 C37 109.9(2) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 N2 119.87(17) . .
C44 C39 N2 120.84(18) . .
C44 C39 C40 119.01(17) . .
C39 C40 C48 121.34(17) . .
C41 C40 C39 119.51(18) . .
C41 C40 C48 119.13(18) . .
C40 C41 H41 119.0 . .
C42 C41 C40 122.05(19) . .
C42 C41 H41 119.0 . .
C41 C42 C43 117.59(18) . .
C41 C42 C51 122.1(2) . .
C43 C42 C51 120.3(2) . .
C42 C43 H43 118.7 . .
C42 C43 C44 122.51(19) . .
C44 C43 H43 118.7 . .
C39 C44 C45 120.80(17) . .
C43 C44 C39 119.09(19) . .
C43 C44 C45 120.07(19) . .
C44 C45 H45 107.7 . .
C44 C45 C46 110.01(19) . .
C44 C45 C47 113.13(19) . .
C46 C45 H45 107.7 . .
C47 C45 H45 107.7 . .
C47 C45 C46 110.3(2) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C40 C48 H48 107.4 . .
C40 C48 C49 111.14(18) . .
C40 C48 C50 112.44(19) . .
C49 C48 H48 107.4 . .
C49 C48 C50 110.7(2) . .
C50 C48 H48 107.4 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C42 C51 H51 107.7 . .
C42 C51 C52 109.6(2) . .
C52 C51 H51 107.7 . .
C53 C51 C42 114.2(2) . .
C53 C51 H51 107.7 . .
C53 C51 C52 109.6(2) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
Lu1 C54 H54A 107.0 . .
Lu1 C54 H54B 107.0 . .
Si1 C54 Lu1 121.20(10) . .
Si1 C54 H54A 107.0 . .
Si1 C54 H54B 107.0 . .
H54A C54 H54B 106.8 . .
Si1 C55 H55A 109.5 . .
Si1 C55 H55B 109.5 . .
Si1 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
Si1 C56 H56A 109.5 . .
Si1 C56 H56B 109.5 . .
Si1 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
Si1 C57 H57A 109.5 . .
Si1 C57 H57B 109.5 . .
Si1 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O2 C58 H58A 110.6 . .
O2 C58 H58B 110.6 . .
H58A C58 H58B 108.8 . .
C59 C58 O2 105.5(2) . .
C59 C58 H58A 110.6 . .
C59 C58 H58B 110.6 . .
C58 C59 H59A 110.9 . .
C58 C59 H59B 110.9 . .
C58 C59 C60 104.2(2) . .
H59A C59 H59B 108.9 . .
C60 C59 H59A 110.9 . .
C60 C59 H59B 110.9 . .
C59 C60 H60A 111.1 . .
C59 C60 H60B 111.1 . .
H60A C60 H60B 109.1 . .
C61 C60 C59 103.2(2) . .
C61 C60 H60A 111.1 . .
C61 C60 H60B 111.1 . .
O2 C61 C60 104.44(19) . .
O2 C61 H61A 110.9 . .
O2 C61 H61B 110.9 . .
C60 C61 H61A 110.9 . .
C60 C61 H61B 110.9 . .
H61A C61 H61B 108.9 . .
C63 C62 H62 120.0 . .
C64 C62 H62 120.0 3_666 .
C64 C62 C63 120.0(2) 3_666 .
C62 C63 H63 120.2 . .
C64 C63 C62 119.6(2) . .
C64 C63 H63 120.2 . .
C62 C64 H64 119.8 3_666 .
C63 C64 C62 120.4(2) . 3_666
C63 C64 H64 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O1 2.2994(12) .
Lu1 O2 2.2639(14) .
Lu1 N1 2.2207(16) .
Lu1 N2 2.2282(17) .
Lu1 C54 2.326(2) .
Si1 C54 1.848(2) .
Si1 C55 1.888(2) .
Si1 C56 1.883(2) .
Si1 C57 1.875(2) .
O1 C11 1.408(2) .
O1 C12 1.404(2) .
O2 C58 1.483(3) .
O2 C61 1.466(3) .
N1 C4 1.394(2) .
N1 C24 1.440(2) .
N2 C5 1.391(2) .
N2 C39 1.431(2) .
C1 H1 0.9500 .
C1 C2 1.391(3) .
C1 C10 1.410(3) .
C2 C3 1.402(3) .
C2 C20 1.542(3) .
C3 H3 0.9500 .
C3 C4 1.399(3) .
C4 C11 1.406(3) .
C5 C6 1.403(3) .
C5 C12 1.414(3) .
C6 H6 0.9500 .
C6 C7 1.408(3) .
C7 C8 1.393(3) .
C7 C16 1.535(3) .
C7 C16A 1.535(3) .
C8 H8 0.9500 .
C8 C13 1.405(3) .
C9 C10 1.535(3) .
C9 C13 1.533(3) .
C9 C14 1.545(3) .
C9 C15 1.544(3) .
C10 C11 1.379(2) .
C12 C13 1.375(2) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.444(4) .
C16 C18 1.569(5) .
C16 C19 1.561(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C16A C17A 1.442(4) .
C16A C18A 1.554(5) .
C16A C19A 1.571(5) .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20 C21 1.521(3) .
C20 C22 1.533(3) .
C20 C23 1.539(4) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.418(3) .
C24 C29 1.410(3) .
C25 C26 1.398(3) .
C25 C33 1.519(3) .
C26 H26 0.9500 .
C26 C27 1.396(3) .
C27 C28 1.388(3) .
C27 C36 1.521(3) .
C28 H28 0.9500 .
C28 C29 1.405(3) .
C29 C30 1.525(3) .
C30 H30 1.0000 .
C30 C31 1.535(4) .
C30 C32 1.535(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33 1.0000 .
C33 C34 1.532(3) .
C33 C35 1.535(3) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36 1.0000 .
C36 C37 1.534(3) .
C36 C38 1.526(3) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.416(3) .
C39 C44 1.414(3) .
C40 C41 1.399(3) .
C40 C48 1.520(3) .
C41 H41 0.9500 .
C41 C42 1.393(3) .
C42 C43 1.396(3) .
C42 C51 1.521(3) .
C43 H43 0.9500 .
C43 C44 1.398(3) .
C44 C45 1.521(3) .
C45 H45 1.0000 .
C45 C46 1.530(3) .
C45 C47 1.530(3) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48 1.0000 .
C48 C49 1.524(3) .
C48 C50 1.533(3) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51 1.0000 .
C51 C52 1.522(4) .
C51 C53 1.521(4) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 C59 1.482(3) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 C60 1.513(5) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C60 C61 1.506(3) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62 0.9500 .
C62 C63 1.392(3) .
C62 C64 1.389(4) 3_666
C63 H63 0.9500 .
C63 C64 1.386(3) .
C64 C62 1.389(4) 3_666
C64 H64 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Lu1 O1 C11 C4 -1.2(2) . .
Lu1 O1 C11 C10 -179.89(14) . .
Lu1 O1 C12 C5 3.8(2) . .
Lu1 O1 C12 C13 -179.09(14) . .
Lu1 O2 C58 C59 -174.91(18) . .
Lu1 O2 C61 C60 149.81(18) . .
Lu1 N1 C4 C3 179.62(15) . .
Lu1 N1 C4 C11 0.3(2) . .
Lu1 N1 C24 C25 88.31(19) . .
Lu1 N1 C24 C29 -87.7(2) . .
Lu1 N2 C5 C6 175.70(16) . .
Lu1 N2 C5 C12 -6.2(2) . .
Lu1 N2 C39 C40 94.28(19) . .
Lu1 N2 C39 C44 -79.6(2) . .
O1 C12 C13 C8 179.96(17) . .
O1 C12 C13 C9 0.2(3) . .
O2 C58 C59 C60 27.2(3) . .
N1 C4 C11 O1 0.6(2) . .
N1 C4 C11 C10 179.24(18) . .
N1 C24 C25 C26 -174.30(17) . .
N1 C24 C25 C33 7.1(3) . .
N1 C24 C29 C28 174.23(18) . .
N1 C24 C29 C30 -7.2(3) . .
N2 C5 C6 C7 177.41(19) . .
N2 C5 C12 O1 1.4(2) . .
N2 C5 C12 C13 -175.63(18) . .
N2 C39 C40 C41 -168.79(18) . .
N2 C39 C40 C48 9.5(3) . .
N2 C39 C44 C43 169.36(19) . .
N2 C39 C44 C45 -13.2(3) . .
C1 C2 C3 C4 -0.9(3) . .
C1 C2 C20 C21 17.8(3) . .
C1 C2 C20 C22 -103.6(2) . .
C1 C2 C20 C23 137.7(2) . .
C1 C10 C11 O1 178.78(17) . .
C1 C10 C11 C4 0.2(3) . .
C2 C1 C10 C9 -179.56(18) . .
C2 C1 C10 C11 -0.7(3) . .
C2 C3 C4 N1 -178.82(18) . .
C2 C3 C4 C11 0.5(3) . .
C3 C2 C20 C21 -163.5(2) . .
C3 C2 C20 C22 75.1(3) . .
C3 C2 C20 C23 -43.6(3) . .
C3 C4 C11 O1 -178.82(16) . .
C3 C4 C11 C10 -0.1(3) . .
C4 N1 C24 C25 -90.5(2) . .
C4 N1 C24 C29 93.4(2) . .
C5 N2 C39 C40 -79.0(2) . .
C5 N2 C39 C44 107.1(2) . .
C5 C6 C7 C8 -0.4(3) . .
C5 C6 C7 C16 -178.71(19) . .
C5 C6 C7 C16A -178.71(19) . .
C5 C12 C13 C8 -3.3(3) . .
C5 C12 C13 C9 176.93(18) . .
C6 C5 C12 O1 179.65(16) . .
C6 C5 C12 C13 2.7(3) . .
C6 C7 C8 C13 -0.3(3) . .
C6 C7 C16 C17 -68.5(4) . .
C6 C7 C16 C18 51.5(4) . .
C6 C7 C16 C19 163.1(3) . .
C6 C7 C16A C17A -13.6(5) . .
C6 C7 C16A C18A 113.2(4) . .
C6 C7 C16A C19A -136.9(3) . .
C7 C8 C13 C9 -178.22(19) . .
C7 C8 C13 C12 2.0(3) . .
C8 C7 C16 C17 113.2(4) . .
C8 C7 C16 C18 -126.7(3) . .
C8 C7 C16 C19 -15.2(4) . .
C8 C7 C16A C17A 168.1(5) . .
C8 C7 C16A C18A -65.1(4) . .
C8 C7 C16A C19A 44.8(4) . .
C9 C10 C11 O1 -2.3(3) . .
C9 C10 C11 C4 179.16(17) . .
C10 C1 C2 C3 1.0(3) . .
C10 C1 C2 C20 179.67(18) . .
C10 C9 C13 C8 158.04(18) . .
C10 C9 C13 C12 -22.2(2) . .
C11 O1 C12 C5 -153.91(16) . .
C11 O1 C12 C13 23.2(2) . .
C12 O1 C11 C4 156.67(16) . .
C12 O1 C11 C10 -22.0(2) . .
C12 C5 C6 C7 -0.7(3) . .
C13 C9 C10 C1 -157.92(18) . .
C13 C9 C10 C11 23.2(2) . .
C14 C9 C10 C1 -36.5(2) . .
C14 C9 C10 C11 144.63(18) . .
C14 C9 C13 C8 36.9(3) . .
C14 C9 C13 C12 -143.35(18) . .
C15 C9 C10 C1 83.5(2) . .
C15 C9 C10 C11 -95.4(2) . .
C15 C9 C13 C8 -82.8(2) . .
C15 C9 C13 C12 96.9(2) . .
C16 C7 C8 C13 178.0(2) . .
C16A C7 C8 C13 178.0(2) . .
C20 C2 C3 C4 -179.62(18) . .
C24 N1 C4 C3 -1.5(3) . .
C24 N1 C4 C11 179.18(16) . .
C24 C25 C26 C27 0.1(3) . .
C24 C25 C33 C34 101.0(2) . .
C24 C25 C33 C35 -135.0(2) . .
C24 C29 C30 C31 -104.7(2) . .
C24 C29 C30 C32 131.7(2) . .
C25 C24 C29 C28 -1.8(3) . .
C25 C24 C29 C30 176.76(19) . .
C25 C26 C27 C28 -1.9(3) . .
C25 C26 C27 C36 176.84(19) . .
C26 C25 C33 C34 -77.6(2) . .
C26 C25 C33 C35 46.4(3) . .
C26 C27 C28 C29 1.8(3) . .
C26 C27 C36 C37 -75.0(3) . .
C26 C27 C36 C38 160.7(2) . .
C27 C28 C29 C24 0.0(3) . .
C27 C28 C29 C30 -178.6(2) . .
C28 C27 C36 C37 103.6(3) . .
C28 C27 C36 C38 -20.7(3) . .
C28 C29 C30 C31 73.8(3) . .
C28 C29 C30 C32 -49.7(3) . .
C29 C24 C25 C26 1.7(3) . .
C29 C24 C25 C33 -176.88(18) . .
C33 C25 C26 C27 178.79(19) . .
C36 C27 C28 C29 -176.9(2) . .
C39 N2 C5 C6 -11.1(3) . .
C39 N2 C5 C12 166.96(17) . .
C39 C40 C41 C42 -1.7(3) . .
C39 C40 C48 C49 -102.1(2) . .
C39 C40 C48 C50 133.2(2) . .
C39 C44 C45 C46 -103.4(2) . .
C39 C44 C45 C47 132.8(2) . .
C40 C39 C44 C43 -4.6(3) . .
C40 C39 C44 C45 172.89(19) . .
C40 C41 C42 C43 -2.4(3) . .
C40 C41 C42 C51 177.5(2) . .
C41 C40 C48 C49 76.2(2) . .
C41 C40 C48 C50 -48.6(3) . .
C41 C42 C43 C44 3.1(3) . .
C41 C42 C51 C52 -107.4(3) . .
C41 C42 C51 C53 15.9(3) . .
C42 C43 C44 C39 0.4(3) . .
C42 C43 C44 C45 -177.1(2) . .
C43 C42 C51 C52 72.4(3) . .
C43 C42 C51 C53 -164.2(2) . .
C43 C44 C45 C46 74.1(3) . .
C43 C44 C45 C47 -49.8(3) . .
C44 C39 C40 C41 5.2(3) . .
C44 C39 C40 C48 -176.53(18) . .
C48 C40 C41 C42 180.00(19) . .
C51 C42 C43 C44 -176.8(2) . .
C55 Si1 C54 Lu1 174.11(11) . .
C56 Si1 C54 Lu1 54.31(15) . .
C57 Si1 C54 Lu1 -64.83(15) . .
C58 O2 C61 C60 -16.1(3) . .
C58 C59 C60 C61 -36.9(3) . .
C59 C60 C61 O2 32.4(3) . .
C61 O2 C58 C59 -7.0(3) . .
C62 C63 C64 C62 0.2(4) . 3_666
C64 C62 C63 C64 -0.2(4) 3_666 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203525
