#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:30:32 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/44/1504422.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_1504422
loop_
_publ_author_name
'Wang, Baoli'
'Cui, Dongmei'
'Lv, Kui'
_publ_section_title
;
 Highly 3,4-Selective Living Polymerization of Isoprene with Rare Earth
 Metal Fluorenyl N-Heterocyclic Carbene Precursors
;
_journal_issue                   6
_journal_name_full               Macromolecules
_journal_page_first              1983
_journal_paper_doi               10.1021/ma702505n
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            'C38.5 H51 Lu N2 Si2'
_chemical_formula_weight         772.96
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.1620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.9010(18)
_cell_length_b                   11.0382(5)
_cell_length_c                   20.4629(10)
_cell_measurement_temperature    187(2)
_cell_volume                     7616.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20867
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.682
_exptl_absorpt_correction_T_max  0.8101
_exptl_absorpt_correction_T_min  0.4157
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7510
_refine_ls_number_restraints     447
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0338P)²+0.6976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                6290
_reflns_number_total             7510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma702505n-file003.cif
_cod_data_source_block           r237m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C38.50 H51 Lu N2 Si2'
_cod_database_code               1504422
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.20999(9) 0.2601(3) 0.22185(17) 0.0387(7) Uani 1 1 d U . .
C2 C 0.23186(10) 0.2484(3) 0.18062(18) 0.0418(8) Uani 1 1 d U . .
C3 C 0.26010(9) 0.3257(4) 0.17482(19) 0.0517(9) Uani 1 1 d U . .
H3 H 0.2673 0.3999 0.2012 0.062 Uiso 1 1 calc R . .
C4 C 0.27675(11) 0.2926(4) 0.1312(2) 0.0628(11) Uani 1 1 d U . .
H4 H 0.2961 0.3438 0.1280 0.075 Uiso 1 1 calc R . .
C5 C 0.26607(11) 0.1843(4) 0.0906(2) 0.0632(11) Uani 1 1 d U . .
H5 H 0.2781 0.1643 0.0601 0.076 Uiso 1 1 calc R . .
C6 C 0.23889(10) 0.1075(4) 0.09403(17) 0.0507(9) Uani 1 1 d U . .
H6 H 0.2318 0.0347 0.0661 0.061 Uiso 1 1 calc R . .
C7 C 0.22126(9) 0.1374(3) 0.13983(17) 0.0431(8) Uani 1 1 d U . .
C8 C 0.19444(9) 0.0739(3) 0.15974(16) 0.0394(7) Uani 1 1 d U . .
C9 C 0.17615(10) -0.0396(3) 0.14006(18) 0.0502(9) Uani 1 1 d U . .
H9 H 0.1797 -0.0882 0.1052 0.060 Uiso 1 1 calc R . .
C10 C 0.15327(10) -0.0803(4) 0.1707(2) 0.0570(10) Uani 1 1 d U . .
H10 H 0.1415 -0.1584 0.1584 0.068 Uiso 1 1 calc R . .
C11 C 0.14688(10) -0.0070(4) 0.2209(2) 0.0548(9) Uani 1 1 d U . .
H11 H 0.1304 -0.0365 0.2411 0.066 Uiso 1 1 calc R . .
C12 C 0.16364(9) 0.1052(3) 0.24108(18) 0.0468(8) Uani 1 1 d U . .
H12 H 0.1588 0.1530 0.2748 0.056 Uiso 1 1 calc R . .
C13 C 0.18836(9) 0.1497(3) 0.21105(16) 0.0381(7) Uani 1 1 d U . .
C14 C 0.21294(9) 0.3625(3) 0.27204(16) 0.0452(8) Uani 1 1 d U . .
H14A H 0.2412 0.3851 0.3006 0.054 Uiso 1 1 calc R . .
H14B H 0.2036 0.3336 0.3073 0.054 Uiso 1 1 calc R . .
C15 C 0.18938(10) 0.4760(3) 0.23375(18) 0.0497(9) Uani 1 1 d U . .
H15A H 0.1973 0.5434 0.2696 0.060 Uiso 1 1 calc R . .
H15B H 0.1961 0.4995 0.1940 0.060 Uiso 1 1 calc R . .
C16 C 0.12533(9) 0.3847(3) 0.14397(16) 0.0369(7) Uani 1 1 d U . .
C17 C 0.08572(11) 0.4676(3) 0.18845(18) 0.0529(9) Uani 1 1 d U . .
H17 H 0.0628 0.4866 0.1941 0.063 Uiso 1 1 calc R . .
C18 C 0.12246(12) 0.5085(3) 0.22973(19) 0.0536(10) Uani 1 1 d U . .
H18 H 0.1306 0.5625 0.2702 0.064 Uiso 1 1 calc R . .
C19 C 0.05345(9) 0.3348(3) 0.07748(18) 0.0424(8) Uani 1 1 d U . .
C20 C 0.03738(10) 0.3864(3) 0.00768(18) 0.0464(8) Uani 1 1 d U . .
C21 C 0.00496(10) 0.3298(4) -0.0479(2) 0.0604(10) Uani 1 1 d U . .
H21 H -0.0062 0.3632 -0.0960 0.072 Uiso 1 1 calc R . .
C22 C -0.01158(12) 0.2273(4) -0.0359(3) 0.0687(12) Uani 1 1 d U . .
C23 C 0.00471(11) 0.1781(4) 0.0343(3) 0.0662(11) Uani 1 1 d U . .
H23 H -0.0068 0.1073 0.0428 0.079 Uiso 1 1 calc R . .
C24 C 0.03755(11) 0.2302(3) 0.0924(2) 0.0518(9) Uani 1 1 d U . .
C25 C 0.05469(11) 0.4992(3) -0.00696(19) 0.0572(10) Uani 1 1 d U . .
H25A H 0.0773 0.4777 -0.0158 0.086 Uiso 1 1 calc R . .
H25B H 0.0637 0.5532 0.0356 0.086 Uiso 1 1 calc R . .
H25C H 0.0345 0.5404 -0.0503 0.086 Uiso 1 1 calc R . .
C26 C -0.04777(13) 0.1674(5) -0.0987(3) 0.1101(19) Uani 1 1 d U . .
H26A H -0.0563 0.0981 -0.0795 0.165 Uiso 1 1 calc R . .
H26B H -0.0406 0.1396 -0.1366 0.165 Uiso 1 1 calc R . .
H26C H -0.0694 0.2263 -0.1200 0.165 Uiso 1 1 calc R . .
C27 C 0.05529(12) 0.1738(4) 0.1671(2) 0.0658(11) Uani 1 1 d U . .
H27A H 0.0800 0.1326 0.1763 0.099 Uiso 1 1 calc R . .
H27B H 0.0366 0.1149 0.1698 0.099 Uiso 1 1 calc R . .
H27C H 0.0608 0.2369 0.2043 0.099 Uiso 1 1 calc R . .
C28 C 0.10593(9) 0.1508(3) -0.00418(17) 0.0489(9) Uani 1 1 d U D .
H28A H 0.1042 0.0792 0.0233 0.059 Uiso 1 1 calc R . .
H28B H 0.0813 0.1976 -0.0174 0.059 Uiso 1 1 calc R . .
C29 C 0.16875(11) 0.4117(3) 0.01388(18) 0.0480(8) Uani 1 1 d U . .
H29A H 0.1907 0.3736 0.0076 0.058 Uiso 1 1 calc R . .
H29B H 0.1452 0.4035 -0.0346 0.058 Uiso 1 1 calc R . .
C33 C 0.14497(16) 0.6663(4) 0.0363(3) 0.0944(16) Uani 1 1 d U . .
H33A H 0.1178 0.6399 0.0042 0.142 Uiso 1 1 calc R . .
H33B H 0.1478 0.7521 0.0274 0.142 Uiso 1 1 calc R . .
H33C H 0.1508 0.6548 0.0877 0.142 Uiso 1 1 calc R . .
C34 C 0.23211(15) 0.6142(5) 0.0849(3) 0.119(2) Uani 1 1 d U . .
H34A H 0.2354 0.5980 0.1345 0.179 Uiso 1 1 calc R . .
H34B H 0.2369 0.7002 0.0803 0.179 Uiso 1 1 calc R . .
H34C H 0.2510 0.5652 0.0759 0.179 Uiso 1 1 calc R . .
C35 C 0.17543(14) 0.6308(4) -0.0746(2) 0.0744(12) Uani 1 1 d U . .
H35A H 0.1931 0.5844 -0.0884 0.112 Uiso 1 1 calc R . .
H35B H 0.1827 0.7167 -0.0703 0.112 Uiso 1 1 calc R . .
H35C H 0.1479 0.6208 -0.1124 0.112 Uiso 1 1 calc R . .
C39 C 1.0000 0.3196(8) 0.2500 0.101(2) Uani 1 2 d SU . .
H39 H 1.0000 0.2335 0.2500 0.121 Uiso 1 2 calc SR A 1
C36 C 1.0000 0.5708(9) 0.2500 0.147(4) Uani 1 2 d SU . .
H36 H 1.0000 0.6568 0.2500 0.177 Uiso 1 2 calc SR . .
C37 C 0.9680(2) 0.5058(6) 0.1990(4) 0.124(2) Uani 1 1 d U . .
H37 H 0.9454 0.5468 0.1632 0.149 Uiso 1 1 calc R B 1
C38 C 0.9694(2) 0.3820(6) 0.2007(3) 0.1075(18) Uani 0.50 1 d PU C 1
H38 H 0.9474 0.3385 0.1650 0.129 Uiso 0.50 1 calc PR C 1
C40 C 0.9694(2) 0.3820(6) 0.2007(3) 0.1075(18) Uani 0.50 1 d PU C 2
C41 C 0.9401(4) 0.3141(14) 0.1541(7) 0.134(5) Uani 0.50 1 d PU C 2
H41A H 0.9485 0.2727 0.1211 0.202 Uiso 0.50 1 calc PR C 2
H41B H 0.9171 0.3652 0.1252 0.202 Uiso 0.50 1 calc PR C 2
H41C H 0.9330 0.2538 0.1813 0.202 Uiso 0.50 1 calc PR C 2
Lu Lu 0.156231(4) 0.268953(13) 0.082829(7) 0.03400(6) Uani 1 1 d U . .
N1 N 0.14640(8) 0.4575(2) 0.20247(14) 0.0417(6) Uani 1 1 d U . .
N2 N 0.08747(8) 0.3921(2) 0.13572(14) 0.0401(6) Uani 1 1 d U . .
Si1 Si 0.10090(3) 0.09039(10) -0.09113(6) 0.0555(3) Uani 1 1 d U . .
Si2 Si 0.18045(3) 0.57424(11) 0.01601(6) 0.0571(3) Uani 1 1 d U . .
C30A C 0.1506(5) 0.0043(17) -0.0707(11) 0.054(4) Uani 0.40(2) 1 d PU D 1
H30A H 0.1473 -0.0390 -0.1149 0.081 Uiso 0.40(2) 1 calc PR D 1
H30B H 0.1567 -0.0538 -0.0307 0.081 Uiso 0.40(2) 1 calc PR D 1
H30C H 0.1722 0.0629 -0.0563 0.081 Uiso 0.40(2) 1 calc PR D 1
C31A C 0.0631(6) -0.040(2) -0.1297(12) 0.097(7) Uani 0.40(2) 1 d PU D 1
H31A H 0.0364 -0.0086 -0.1427 0.146 Uiso 0.40(2) 1 calc PR D 1
H31B H 0.0698 -0.1031 -0.0924 0.146 Uiso 0.40(2) 1 calc PR D 1
H31C H 0.0636 -0.0732 -0.1735 0.146 Uiso 0.40(2) 1 calc PR D 1
C32A C 0.0925(10) 0.201(2) -0.1545(11) 0.097(8) Uani 0.40(2) 1 d PU D 1
H32A H 0.1127 0.2639 -0.1330 0.145 Uiso 0.40(2) 1 calc PR D 1
H32B H 0.0662 0.2357 -0.1696 0.145 Uiso 0.40(2) 1 calc PR D 1
H32C H 0.0939 0.1656 -0.1973 0.145 Uiso 0.40(2) 1 calc PR D 1
C31B C 0.0483(3) 0.0410(17) -0.1530(5) 0.087(4) Uani 0.60(2) 1 d PU D 2
H31D H 0.0304 0.1099 -0.1622 0.130 Uiso 0.60(2) 1 calc PR D 2
H31E H 0.0409 -0.0243 -0.1293 0.130 Uiso 0.60(2) 1 calc PR D 2
H31F H 0.0465 0.0118 -0.1997 0.130 Uiso 0.60(2) 1 calc PR D 2
C30B C 0.1340(5) -0.0299(13) -0.0814(8) 0.075(3) Uani 0.60(2) 1 d PU D 2
H30D H 0.1288 -0.0596 -0.1301 0.113 Uiso 0.60(2) 1 calc PR D 2
H30E H 0.1301 -0.0959 -0.0534 0.113 Uiso 0.60(2) 1 calc PR D 2
H30F H 0.1614 -0.0006 -0.0555 0.113 Uiso 0.60(2) 1 calc PR D 2
C32B C 0.1106(4) 0.2160(11) -0.1497(8) 0.063(3) Uani 0.60(2) 1 d PU D 2
H32D H 0.1024 0.1856 -0.1995 0.094 Uiso 0.60(2) 1 calc PR D 2
H32E H 0.1389 0.2359 -0.1267 0.094 Uiso 0.60(2) 1 calc PR D 2
H32F H 0.0953 0.2888 -0.1519 0.094 Uiso 0.60(2) 1 calc PR D 2
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'
Si Si 0.0817 0.0704 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C13 C1 C2 106.1(3) . .
C13 C1 C14 127.5(3) . .
C2 C1 C14 126.2(3) . .
C13 C1 Lu 76.03(17) . .
C2 C1 Lu 74.82(18) . .
C14 C1 Lu 119.4(2) . .
C3 C2 C1 131.1(3) . .
C3 C2 C7 119.2(3) . .
C1 C2 C7 109.7(3) . .
C3 C2 Lu 118.9(2) . .
C1 C2 Lu 73.74(18) . .
C7 C2 Lu 73.41(18) . .
C4 C3 C2 119.3(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 121.5(4) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C6 C5 C4 121.3(3) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 119.1(4) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C6 C7 C2 119.6(3) . .
C6 C7 C8 133.0(3) . .
C2 C7 C8 107.3(3) . .
C6 C7 Lu 117.7(2) . .
C2 C7 Lu 75.11(18) . .
C8 C7 Lu 75.77(18) . .
C9 C8 C7 132.5(3) . .
C9 C8 C13 120.4(3) . .
C7 C8 C13 107.0(3) . .
C9 C8 Lu 119.2(2) . .
C7 C8 Lu 72.75(18) . .
C13 C8 Lu 74.78(18) . .
C10 C9 C8 120.0(3) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 120.2(4) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 122.0(3) . .
C12 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
C11 C12 C13 119.3(3) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C12 C13 C1 132.2(3) . .
C12 C13 C8 118.1(3) . .
C1 C13 C8 109.7(3) . .
C12 C13 Lu 119.9(2) . .
C1 C13 Lu 72.82(18) . .
C8 C13 Lu 73.98(17) . .
C1 C14 C15 115.0(3) . .
C1 C14 H14A 108.5 . .
C15 C14 H14A 108.5 . .
C1 C14 H14B 108.5 . .
C15 C14 H14B 108.5 . .
H14A C14 H14B 107.5 . .
N1 C15 C14 112.5(3) . .
N1 C15 H15A 109.1 . .
C14 C15 H15A 109.1 . .
N1 C15 H15B 109.1 . .
C14 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
N1 C16 N2 103.6(3) . .
N1 C16 Lu 122.5(2) . .
N2 C16 Lu 133.8(2) . .
C18 C17 N2 106.8(3) . .
C18 C17 H17 126.6 . .
N2 C17 H17 126.6 . .
C17 C18 N1 107.1(3) . .
C17 C18 H18 126.5 . .
N1 C18 H18 126.5 . .
C20 C19 C24 122.1(3) . .
C20 C19 N2 118.4(3) . .
C24 C19 N2 119.5(3) . .
C21 C20 C19 117.8(4) . .
C21 C20 C25 121.0(3) . .
C19 C20 C25 121.2(3) . .
C22 C21 C20 122.2(4) . .
C22 C21 H21 118.9 . .
C20 C21 H21 118.9 . .
C21 C22 C23 119.0(4) . .
C21 C22 C26 120.8(5) . .
C23 C22 C26 120.2(5) . .
C22 C23 C24 121.6(4) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C23 C24 C19 117.4(4) . .
C23 C24 C27 120.7(4) . .
C19 C24 C27 122.0(4) . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si1 C28 Lu 129.43(17) . .
Si1 C28 H28A 104.9 . .
Lu C28 H28A 104.9 . .
Si1 C28 H28B 104.9 . .
Lu C28 H28B 104.9 . .
H28A C28 H28B 105.8 . .
Si2 C29 Lu 139.94(17) . .
Si2 C29 H29A 102.1 . .
Lu C29 H29A 102.1 . .
Si2 C29 H29B 102.1 . .
Lu C29 H29B 102.1 . .
H29A C29 H29B 104.8 . .
Si2 C33 H33A 109.5 . .
Si2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Si2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Si2 C34 H34A 109.5 . .
Si2 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si2 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Si2 C35 H35A 109.5 . .
Si2 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
Si2 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C40 C39 C38 0.0(12) 2_755 2_755
C40 C39 C38 117.6(10) 2_755 .
C38 C39 C38 117.6(10) 2_755 .
C40 C39 H39 121.2 2_755 .
C38 C39 H39 121.2 2_755 .
C38 C39 H39 121.2 . .
C37 C36 C37 117.6(10) . 2_755
C37 C36 H36 121.2 . .
C37 C36 H36 121.2 2_755 .
C38 C37 C36 119.2(8) . .
C38 C37 H37 120.4 . .
C36 C37 H37 120.4 . .
C39 C38 C37 123.1(8) . .
C39 C38 H38 118.4 . .
C37 C38 H38 118.4 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C29 Lu C28 103.93(12) . .
C29 Lu C16 103.77(11) . .
C28 Lu C16 105.65(11) . .
C29 Lu C7 103.64(12) . .
C28 Lu C7 107.73(12) . .
C16 Lu C7 129.50(10) . .
C29 Lu C1 114.32(11) . .
C28 Lu C1 139.87(12) . .
C16 Lu C1 77.34(10) . .
C7 Lu C1 52.81(10) . .
C29 Lu C2 93.82(12) . .
C28 Lu C2 139.08(12) . .
C16 Lu C2 105.39(10) . .
C7 Lu C2 31.47(10) . .
C1 Lu C2 31.44(10) . .
C29 Lu C8 134.78(11) . .
C28 Lu C8 91.92(11) . .
C16 Lu C8 112.31(10) . .
C7 Lu C8 31.48(9) . .
C1 Lu C8 52.45(10) . .
C2 Lu C8 51.52(10) . .
C29 Lu C13 143.78(11) . .
C28 Lu C13 108.75(12) . .
C16 Lu C13 82.22(10) . .
C7 Lu C13 51.66(9) . .
C1 Lu C13 31.15(9) . .
C2 Lu C13 50.79(10) . .
C8 Lu C13 31.24(9) . .
C16 N1 C18 111.5(3) . .
C16 N1 C15 123.7(3) . .
C18 N1 C15 124.7(3) . .
C16 N2 C17 111.0(3) . .
C16 N2 C19 124.6(2) . .
C17 N2 C19 124.3(3) . .
C32A Si1 C30B 119.8(10) . .
C32A Si1 C28 112.5(8) . .
C30B Si1 C28 114.2(5) . .
C32A Si1 C31B 85.6(9) . .
C30B Si1 C31B 109.5(4) . .
C28 Si1 C31B 111.6(4) . .
C32A Si1 C31A 112.1(8) . .
C30B Si1 C31A 81.1(6) . .
C28 Si1 C31A 113.5(5) . .
C31B Si1 C31A 31.7(6) . .
C32A Si1 C32B 19.1(12) . .
C30B Si1 C32B 106.0(6) . .
C28 Si1 C32B 111.7(4) . .
C31B Si1 C32B 103.1(5) . .
C31A Si1 C32B 125.8(8) . .
C32A Si1 C30A 109.5(11) . .
C30B Si1 C30A 19.9(5) . .
C28 Si1 C30A 107.7(6) . .
C31B Si1 C30A 127.9(5) . .
C31A Si1 C30A 100.8(7) . .
C32B Si1 C30A 92.5(6) . .
C29 Si2 C34 113.9(2) . .
C29 Si2 C33 110.07(18) . .
C34 Si2 C33 108.4(3) . .
C29 Si2 C35 112.61(17) . .
C34 Si2 C35 105.3(2) . .
C33 Si2 C35 106.1(2) . .
Si1 C30A H30A 109.5 . .
Si1 C30A H30B 109.5 . .
Si1 C30A H30C 109.5 . .
Si1 C31A H31A 109.5 . .
Si1 C31A H31B 109.5 . .
Si1 C31A H31C 109.5 . .
Si1 C32A H32A 109.5 . .
Si1 C32A H32B 109.5 . .
Si1 C32A H32C 109.5 . .
Si1 C31B H31D 109.5 . .
Si1 C31B H31E 109.5 . .
H31D C31B H31E 109.5 . .
Si1 C31B H31F 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
Si1 C30B H30D 109.5 . .
Si1 C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
Si1 C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
Si1 C32B H32D 109.5 . .
Si1 C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
Si1 C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C13 1.429(4) .
C1 C2 1.433(5) .
C1 C14 1.496(4) .
C1 Lu 2.638(3) .
C2 C3 1.415(5) .
C2 C7 1.433(5) .
C2 Lu 2.652(3) .
C3 C4 1.358(5) .
C3 H3 0.9500 .
C4 C5 1.406(6) .
C4 H4 0.9500 .
C5 C6 1.361(5) .
C5 H5 0.9500 .
C6 C7 1.416(4) .
C6 H6 0.9500 .
C7 C8 1.438(4) .
C7 Lu 2.630(3) .
C8 C9 1.399(5) .
C8 C13 1.441(4) .
C8 Lu 2.670(3) .
C9 C10 1.358(5) .
C9 H9 0.9500 .
C10 C11 1.412(5) .
C10 H10 0.9500 .
C11 C12 1.367(5) .
C11 H11 0.9500 .
C12 C13 1.422(4) .
C12 H12 0.9500 .
C13 Lu 2.680(3) .
C14 C15 1.530(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N1 1.467(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N1 1.358(4) .
C16 N2 1.369(4) .
C16 Lu 2.431(3) .
C17 C18 1.335(5) .
C17 N2 1.389(4) .
C17 H17 0.9500 .
C18 N1 1.383(4) .
C18 H18 0.9500 .
C19 C20 1.393(4) .
C19 C24 1.399(5) .
C19 N2 1.442(4) .
C20 C21 1.385(5) .
C20 C25 1.500(5) .
C21 C22 1.369(6) .
C21 H21 0.9500 .
C22 C23 1.387(6) .
C22 C26 1.536(6) .
C23 C24 1.394(5) .
C23 H23 0.9500 .
C24 C27 1.497(5) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 Si1 1.827(3) .
C28 Lu 2.325(3) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 Si2 1.844(4) .
C29 Lu 2.304(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C33 Si2 1.876(5) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 Si2 1.870(4) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 Si2 1.883(4) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C39 C40 1.330(7) 2_755
C39 C38 1.330(7) 2_755
C39 C38 1.330(7) .
C39 H39 0.9500 .
C36 C37 1.385(8) .
C36 C37 1.385(8) 2_755
C36 H36 0.9500 .
C37 C38 1.367(8) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
Si1 C32A 1.70(2) .
Si1 C30B 1.775(12) .
Si1 C31B 1.888(8) .
Si1 C31A 1.925(14) .
Si1 C32B 1.974(11) .
Si1 C30A 1.975(16) .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C31B H31D 0.9800 .
C31B H31E 0.9800 .
C31B H31F 0.9800 .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139038551
