#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:13:15 +0100 (vie 25 de mar de 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004061.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_7004061
loop_
_publ_author_name
'Liu, Xinli'
'Cui, Dongmei'
_publ_section_title
;
 O2 activation and hydrolysis of Salan rare-earth metal alkyl complexes
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3747
_journal_page_last               3752
_journal_paper_doi               10.1039/b802282h
_journal_year                    2008
_chemical_formula_sum            'C75 H126 Lu2 N4 O7 Si'
_chemical_formula_weight         1573.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.5130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.490(3)
_cell_length_b                   10.1536(10)
_cell_length_c                   30.166(3)
_cell_measurement_reflns_used    5993
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.36
_cell_volume                     9476.1(16)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47208
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.7800
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.869
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         16639
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0721P)²+25.0188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                12633
_reflns_number_total             16639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802282h.txt
_cod_data_source_block           r162
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9476.0(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004061
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.212692(10) 0.95855(2) 1.027292(9) 0.02400(10) Uani 1 1 d . . .
Lu2 Lu 0.286362(9) 0.97243(2) 0.967667(9) 0.02382(10) Uani 1 1 d . . .
N1 N 0.18938(18) 1.1593(5) 1.05721(18) 0.0285(13) Uani 1 1 d . . .
N2 N 0.1484(2) 1.0475(5) 0.95952(19) 0.0310(14) Uani 1 1 d . . .
N3 N 0.35098(18) 1.0481(5) 1.03789(19) 0.0284(13) Uani 1 1 d . . .
N4 N 0.31252(18) 1.1774(5) 0.94351(18) 0.0271(12) Uani 1 1 d . . .
O1 O 0.25420(16) 0.9665(4) 1.09893(15) 0.0287(11) Uani 1 1 d . . .
O2 O 0.16282(16) 0.8385(4) 1.03202(16) 0.0313(11) Uani 1 1 d . . .
O3 O 0.33474(16) 0.8515(5) 0.96150(15) 0.0327(11) Uani 1 1 d . . .
O4 O 0.24541(16) 0.9946(4) 0.89625(15) 0.0299(11) Uani 1 1 d . . .
O5 O 0.24884(14) 1.0960(4) 0.99888(13) 0.0267(10) Uani 1 1 d . . .
H5 H 0.2484 1.1895 0.9999 0.032 Uiso 1 1 calc R . .
O6 O 0.25064(15) 0.8305(4) 0.99665(14) 0.0296(11) Uani 1 1 d . . .
Si1 Si 0.25350(8) 0.6684(2) 0.99371(8) 0.0454(6) Uani 1 1 d . . .
C1 C 0.2706(2) 1.0470(6) 1.1367(2) 0.0278(16) Uani 1 1 d . . .
C2 C 0.2587(2) 1.1800(6) 1.1319(2) 0.0288(15) Uani 1 1 d . . .
C3 C 0.2772(2) 1.2668(7) 1.1707(2) 0.0317(16) Uani 1 1 d . . .
H3 H 0.2692 1.3571 1.1668 0.038 Uiso 1 1 calc R . .
C4 C 0.3069(2) 1.2240(7) 1.2143(2) 0.0350(17) Uani 1 1 d . . .
C5 C 0.3169(2) 1.0916(7) 1.2190(2) 0.0336(16) Uani 1 1 d . . .
H5A H 0.3369 1.0607 1.2490 0.040 Uiso 1 1 calc R . .
C6 C 0.2988(2) 0.9991(7) 1.1812(2) 0.0333(16) Uani 1 1 d . . .
C7 C 0.3280(3) 1.3242(8) 1.2552(3) 0.0415(19) Uani 1 1 d . . .
C8 C 0.3559(3) 1.4195(10) 1.2415(3) 0.069(3) Uani 1 1 d . . .
H8A H 0.3389 1.4594 1.2104 0.103 Uiso 1 1 calc R . .
H8B H 0.3806 1.3722 1.2392 0.103 Uiso 1 1 calc R . .
H8C H 0.3664 1.4885 1.2659 0.103 Uiso 1 1 calc R . .
C9 C 0.3557(3) 1.2570(9) 1.3018(3) 0.067(3) Uani 1 1 d . . .
H9A H 0.3790 1.2081 1.2971 0.101 Uiso 1 1 calc R . .
H9B H 0.3378 1.1959 1.3115 0.101 Uiso 1 1 calc R . .
H9C H 0.3681 1.3235 1.3269 0.101 Uiso 1 1 calc R . .
C10 C 0.2932(3) 1.4036(9) 1.2649(3) 0.058(2) Uani 1 1 d . . .
H10A H 0.3071 1.4668 1.2907 0.086 Uiso 1 1 calc R . .
H10B H 0.2749 1.3437 1.2743 0.086 Uiso 1 1 calc R . .
H10C H 0.2754 1.4510 1.2357 0.086 Uiso 1 1 calc R . .
C11 C 0.3104(3) 0.8518(7) 1.1893(2) 0.0397(19) Uani 1 1 d . . .
C12 C 0.3415(3) 0.8216(9) 1.2412(3) 0.068(3) Uani 1 1 d . . .
H12A H 0.3691 0.8668 1.2480 0.102 Uiso 1 1 calc R . .
H12B H 0.3465 0.7264 1.2450 0.102 Uiso 1 1 calc R . .
H12C H 0.3287 0.8524 1.2636 0.102 Uiso 1 1 calc R . .
C13 C 0.3330(3) 0.8052(8) 1.1570(3) 0.053(2) Uani 1 1 d . . .
H13A H 0.3136 0.8164 1.1234 0.080 Uiso 1 1 calc R . .
H13B H 0.3406 0.7119 1.1633 0.080 Uiso 1 1 calc R . .
H13C H 0.3593 0.8571 1.1635 0.080 Uiso 1 1 calc R . .
C14 C 0.2692(3) 0.7717(8) 1.1786(3) 0.054(2) Uani 1 1 d . . .
H14A H 0.2548 0.8005 1.1997 0.081 Uiso 1 1 calc R . .
H14B H 0.2766 0.6781 1.1841 0.081 Uiso 1 1 calc R . .
H14C H 0.2498 0.7851 1.1450 0.081 Uiso 1 1 calc R . .
C15 C 0.2280(2) 1.2401(6) 1.0845(2) 0.0293(15) Uani 1 1 d . . .
H15A H 0.2181 1.3267 1.0914 0.035 Uiso 1 1 calc R . .
H15B H 0.2444 1.2560 1.0638 0.035 Uiso 1 1 calc R . .
C16 C 0.1657(2) 1.1281(7) 1.0886(2) 0.0345(17) Uani 1 1 d . . .
H16A H 0.1849 1.0802 1.1170 0.052 Uiso 1 1 calc R . .
H16B H 0.1405 1.0734 1.0709 0.052 Uiso 1 1 calc R . .
H16C H 0.1562 1.2100 1.0986 0.052 Uiso 1 1 calc R . .
C17 C 0.1608(2) 1.2345(6) 1.0146(2) 0.0321(16) Uani 1 1 d . . .
H17A H 0.1785 1.2764 0.9987 0.038 Uiso 1 1 calc R . .
H17B H 0.1460 1.3052 1.0250 0.038 Uiso 1 1 calc R . .
C18 C 0.1276(2) 1.1463(7) 0.9794(2) 0.0329(16) Uani 1 1 d . . .
H18A H 0.1108 1.1011 0.9957 0.039 Uiso 1 1 calc R . .
H18B H 0.1073 1.2000 0.9530 0.039 Uiso 1 1 calc R . .
C19 C 0.1589(2) 1.1059(8) 0.9205(2) 0.0367(17) Uani 1 1 d . . .
H19A H 0.1321 1.1252 0.8931 0.055 Uiso 1 1 calc R . .
H19B H 0.1763 1.0436 0.9107 0.055 Uiso 1 1 calc R . .
H19C H 0.1752 1.1875 0.9319 0.055 Uiso 1 1 calc R . .
C20 C 0.1198(2) 0.9319(7) 0.9384(2) 0.0328(16) Uani 1 1 d . . .
H20A H 0.1377 0.8622 0.9322 0.039 Uiso 1 1 calc R . .
H20B H 0.0980 0.9591 0.9069 0.039 Uiso 1 1 calc R . .
C21 C 0.0962(2) 0.8719(7) 0.9671(2) 0.0318(16) Uani 1 1 d . . .
C22 C 0.1199(2) 0.8224(6) 1.0139(2) 0.0298(16) Uani 1 1 d . . .
C23 C 0.0970(3) 0.7579(7) 1.0385(2) 0.0359(18) Uani 1 1 d . . .
C24 C 0.0520(3) 0.7478(7) 1.0156(3) 0.0385(18) Uani 1 1 d . . .
H24 H 0.0367 0.7041 1.0320 0.046 Uiso 1 1 calc R . .
C25 C 0.0285(3) 0.7974(7) 0.9704(3) 0.0420(19) Uani 1 1 d . . .
C26 C 0.0516(2) 0.8604(7) 0.9468(2) 0.0345(17) Uani 1 1 d . . .
H26 H 0.0363 0.8966 0.9158 0.041 Uiso 1 1 calc R . .
C27 C 0.1206(3) 0.7002(7) 1.0897(2) 0.0403(19) Uani 1 1 d . . .
C28 C 0.1518(3) 0.5931(9) 1.0887(3) 0.060(2) Uani 1 1 d . . .
H28A H 0.1365 0.5280 1.0641 0.091 Uiso 1 1 calc R . .
H28B H 0.1639 0.5499 1.1201 0.091 Uiso 1 1 calc R . .
H28C H 0.1753 0.6322 1.0812 0.091 Uiso 1 1 calc R . .
C29 C 0.1459(3) 0.8096(8) 1.1250(2) 0.045(2) Uani 1 1 d . . .
H29A H 0.1580 0.7739 1.1576 0.067 Uiso 1 1 calc R . .
H29B H 0.1263 0.8825 1.1237 0.067 Uiso 1 1 calc R . .
H29C H 0.1693 0.8416 1.1160 0.067 Uiso 1 1 calc R . .
C30 C 0.0882(3) 0.6421(11) 1.1100(3) 0.073(3) Uani 1 1 d . . .
H30A H 0.0745 0.5635 1.0916 0.109 Uiso 1 1 calc R . .
H30B H 0.0660 0.7079 1.1074 0.109 Uiso 1 1 calc R . .
H30C H 0.1037 0.6181 1.1437 0.109 Uiso 1 1 calc R . .
C31 C -0.0204(3) 0.7836(8) 0.9464(3) 0.046(2) Uani 1 1 d . . .
C32 C -0.0395(3) 0.7122(11) 0.9785(4) 0.071(3) Uani 1 1 d . . .
H32A H -0.0287 0.7531 1.0104 0.107 Uiso 1 1 calc R . .
H32B H -0.0309 0.6194 0.9815 0.107 Uiso 1 1 calc R . .
H32C H -0.0711 0.7186 0.9643 0.107 Uiso 1 1 calc R . .
C33 C -0.0416(3) 0.9180(10) 0.9347(4) 0.075(3) Uani 1 1 d . . .
H33A H -0.0280 0.9695 0.9169 0.113 Uiso 1 1 calc R . .
H33B H -0.0381 0.9639 0.9646 0.113 Uiso 1 1 calc R . .
H33C H -0.0725 0.9073 0.9152 0.113 Uiso 1 1 calc R . .
C34 C -0.0322(3) 0.7065(11) 0.8998(3) 0.067(3) Uani 1 1 d . . .
H34A H -0.0636 0.6942 0.8852 0.101 Uiso 1 1 calc R . .
H34B H -0.0179 0.6203 0.9066 0.101 Uiso 1 1 calc R . .
H34C H -0.0226 0.7553 0.8776 0.101 Uiso 1 1 calc R . .
C35 C 0.4011(2) 0.8731(7) 1.0274(2) 0.0319(16) Uani 1 1 d . . .
C36 C 0.3771(2) 0.8284(7) 0.9800(2) 0.0314(16) Uani 1 1 d . . .
C37 C 0.3993(2) 0.7623(7) 0.9544(2) 0.0337(17) Uani 1 1 d . . .
C38 C 0.4441(3) 0.7456(7) 0.9774(3) 0.0386(18) Uani 1 1 d . . .
H38 H 0.4588 0.7006 0.9605 0.046 Uiso 1 1 calc R . .
C39 C 0.4687(2) 0.7914(7) 1.0240(3) 0.0368(17) Uani 1 1 d . . .
C40 C 0.4462(3) 0.8543(7) 1.0481(2) 0.0364(18) Uani 1 1 d . . .
H40 H 0.4617 0.8858 1.0797 0.044 Uiso 1 1 calc R . .
C41 C 0.3751(3) 0.7104(7) 0.9036(3) 0.0421(19) Uani 1 1 d . . .
C42 C 0.3409(3) 0.6098(9) 0.9034(3) 0.063(3) Uani 1 1 d . . .
H42A H 0.3552 0.5290 0.9195 0.094 Uiso 1 1 calc R . .
H42B H 0.3220 0.5896 0.8702 0.094 Uiso 1 1 calc R . .
H42C H 0.3237 0.6464 0.9204 0.094 Uiso 1 1 calc R . .
C43 C 0.3527(3) 0.8249(8) 0.8697(3) 0.048(2) Uani 1 1 d . . .
H43A H 0.3324 0.8685 0.8811 0.071 Uiso 1 1 calc R . .
H43B H 0.3371 0.7906 0.8372 0.071 Uiso 1 1 calc R . .
H43C H 0.3745 0.8885 0.8691 0.071 Uiso 1 1 calc R . .
C44 C 0.4053(3) 0.6410(10) 0.8834(3) 0.068(3) Uani 1 1 d . . .
H44A H 0.4277 0.7027 0.8831 0.103 Uiso 1 1 calc R . .
H44B H 0.3886 0.6108 0.8506 0.103 Uiso 1 1 calc R . .
H44C H 0.4190 0.5652 0.9037 0.103 Uiso 1 1 calc R . .
C45 C 0.5175(3) 0.7741(9) 1.0482(3) 0.048(2) Uani 1 1 d . . .
C46 C 0.5286(3) 0.6895(10) 1.0937(3) 0.067(3) Uani 1 1 d . . .
H46A H 0.5600 0.6784 1.1089 0.101 Uiso 1 1 calc R . .
H46B H 0.5148 0.6030 1.0849 0.101 Uiso 1 1 calc R . .
H46C H 0.5181 0.7331 1.1160 0.101 Uiso 1 1 calc R . .
C47 C 0.5400(3) 0.9069(10) 1.0635(4) 0.068(3) Uani 1 1 d . . .
H47A H 0.5354 0.9607 1.0350 0.102 Uiso 1 1 calc R . .
H47B H 0.5711 0.8928 1.0810 0.102 Uiso 1 1 calc R . .
H47C H 0.5280 0.9523 1.0843 0.102 Uiso 1 1 calc R . .
C48 C 0.5373(3) 0.7048(12) 1.0161(4) 0.074(3) Uani 1 1 d . . .
H48A H 0.5306 0.7553 0.9864 0.111 Uiso 1 1 calc R . .
H48B H 0.5252 0.6160 1.0083 0.111 Uiso 1 1 calc R . .
H48C H 0.5687 0.6990 1.0331 0.111 Uiso 1 1 calc R . .
C49 C 0.3790(2) 0.9308(7) 1.0575(2) 0.0346(17) Uani 1 1 d . . .
H49A H 0.3610 0.8610 1.0635 0.041 Uiso 1 1 calc R . .
H49B H 0.4014 0.9554 1.0889 0.041 Uiso 1 1 calc R . .
C50 C 0.3398(2) 1.1005(8) 1.0777(2) 0.0386(18) Uani 1 1 d . . .
H50A H 0.3662 1.1284 1.1042 0.058 Uiso 1 1 calc R . .
H50B H 0.3254 1.0317 1.0889 0.058 Uiso 1 1 calc R . .
H50C H 0.3203 1.1761 1.0662 0.058 Uiso 1 1 calc R . .
C51 C 0.3733(2) 1.1496(7) 1.0211(2) 0.0335(17) Uani 1 1 d . . .
H51A H 0.3903 1.1068 1.0046 0.040 Uiso 1 1 calc R . .
H51B H 0.3935 1.1987 1.0489 0.040 Uiso 1 1 calc R . .
C52 C 0.3412(2) 1.2447(7) 0.9869(2) 0.0322(16) Uani 1 1 d . . .
H52A H 0.3237 1.2859 1.0032 0.039 Uiso 1 1 calc R . .
H52B H 0.3570 1.3154 0.9780 0.039 Uiso 1 1 calc R . .
C53 C 0.3362(2) 1.1498(7) 0.9119(2) 0.0374(18) Uani 1 1 d . . .
H53A H 0.3489 1.2316 0.9060 0.056 Uiso 1 1 calc R . .
H53B H 0.3161 1.1138 0.8814 0.056 Uiso 1 1 calc R . .
H53C H 0.3592 1.0858 0.9275 0.056 Uiso 1 1 calc R . .
C54 C 0.2742(2) 1.2635(6) 0.9179(2) 0.0310(16) Uani 1 1 d . . .
H54A H 0.2849 1.3519 0.9140 0.037 Uiso 1 1 calc R . .
H54B H 0.2575 1.2735 0.9386 0.037 Uiso 1 1 calc R . .
C55 C 0.2435(2) 1.2161(6) 0.8689(2) 0.0253(14) Uani 1 1 d . . .
C56 C 0.2306(2) 1.0827(6) 0.8605(2) 0.0265(15) Uani 1 1 d . . .
C57 C 0.2016(2) 1.0450(6) 0.8138(2) 0.0300(16) Uani 1 1 d . . .
C58 C 0.1859(2) 1.1445(7) 0.7793(2) 0.0349(17) Uani 1 1 d . . .
H58 H 0.1661 1.1202 0.7482 0.042 Uiso 1 1 calc R . .
C59 C 0.1972(2) 1.2764(7) 0.7875(2) 0.0325(16) Uani 1 1 d . . .
C60 C 0.2268(2) 1.3077(7) 0.8323(2) 0.0320(16) Uani 1 1 d . . .
H60 H 0.2363 1.3964 0.8386 0.038 Uiso 1 1 calc R . .
C61 C 0.1886(3) 0.9003(7) 0.8015(2) 0.0372(18) Uani 1 1 d . . .
C62 C 0.2299(3) 0.8169(8) 0.8124(3) 0.048(2) Uani 1 1 d . . .
H62A H 0.2483 0.8241 0.8465 0.072 Uiso 1 1 calc R . .
H62B H 0.2457 0.8492 0.7931 0.072 Uiso 1 1 calc R . .
H62C H 0.2219 0.7245 0.8044 0.072 Uiso 1 1 calc R . .
C63 C 0.1644(3) 0.8489(8) 0.8312(3) 0.046(2) Uani 1 1 d . . .
H63A H 0.1825 0.8583 0.8654 0.070 Uiso 1 1 calc R . .
H63B H 0.1573 0.7558 0.8237 0.070 Uiso 1 1 calc R . .
H63C H 0.1377 0.8995 0.8238 0.070 Uiso 1 1 calc R . .
C64 C 0.1595(3) 0.8850(9) 0.7482(3) 0.062(3) Uani 1 1 d . . .
H64A H 0.1510 0.7925 0.7414 0.092 Uiso 1 1 calc R . .
H64B H 0.1753 0.9131 0.7284 0.092 Uiso 1 1 calc R . .
H64C H 0.1336 0.9396 0.7408 0.092 Uiso 1 1 calc R . .
C65 C 0.1782(3) 1.3828(8) 0.7489(2) 0.043(2) Uani 1 1 d . . .
C66 C 0.1474(3) 1.3219(9) 0.7007(3) 0.065(3) Uani 1 1 d . . .
H66A H 0.1218 1.2861 0.7047 0.097 Uiso 1 1 calc R . .
H66B H 0.1624 1.2512 0.6913 0.097 Uiso 1 1 calc R . .
H66C H 0.1385 1.3901 0.6759 0.097 Uiso 1 1 calc R . .
C67 C 0.1527(4) 1.4788(9) 0.7662(4) 0.077(2) Uani 1 1 d . . .
H67A H 0.1281 1.4332 0.7693 0.115 Uiso 1 1 calc R . .
H67B H 0.1421 1.5509 0.7430 0.115 Uiso 1 1 calc R . .
H67C H 0.1714 1.5146 0.7975 0.115 Uiso 1 1 calc R . .
C68 C 0.2151(3) 1.4559(8) 0.7405(3) 0.056(2) Uani 1 1 d . . .
H68A H 0.2028 1.5227 0.7155 0.084 Uiso 1 1 calc R . .
H68B H 0.2320 1.3928 0.7303 0.084 Uiso 1 1 calc R . .
H68C H 0.2339 1.4986 0.7703 0.084 Uiso 1 1 calc R . .
C69 C 0.2330(4) 0.6199(9) 0.9297(4) 0.086(4) Uani 1 1 d . . .
H69A H 0.2019 0.6372 0.9149 0.129 Uiso 1 1 calc R . .
H69B H 0.2384 0.5258 0.9273 0.129 Uiso 1 1 calc R . .
H69C H 0.2480 0.6710 0.9132 0.129 Uiso 1 1 calc R . .
C70 C 0.2242(4) 0.5873(9) 1.0248(4) 0.077(2) Uani 1 1 d . . .
H70A H 0.2361 0.6139 1.0587 0.115 Uiso 1 1 calc R . .
H70B H 0.2269 0.4917 1.0226 0.115 Uiso 1 1 calc R . .
H70C H 0.1936 0.6121 1.0103 0.115 Uiso 1 1 calc R . .
C71 C 0.3104(3) 0.6105(9) 1.0225(4) 0.077(3) Uani 1 1 d . . .
H71A H 0.3280 0.6540 1.0073 0.115 Uiso 1 1 calc R . .
H71B H 0.3114 0.5150 1.0185 0.115 Uiso 1 1 calc R . .
H71C H 0.3216 0.6322 1.0567 0.115 Uiso 1 1 calc R . .
O7 O 0.1246(4) 0.4298(13) 0.9210(4) 0.079(4) Uiso 0.50 1 d PD . .
C72 C 0.0925(6) 0.5104(19) 0.9257(5) 0.078(6) Uiso 0.50 1 d PD . .
C73 C 0.0725(6) 0.5857(19) 0.8814(6) 0.098(8) Uiso 0.50 1 d PD . .
C74 C 0.0943(6) 0.5453(18) 0.8497(5) 0.084(7) Uiso 0.50 1 d PD . .
C75 C 0.1216(5) 0.4334(15) 0.8733(4) 0.062(5) Uiso 0.50 1 d PD . .
O8 O 0.3905(5) 1.4106(16) 1.0905(5) 0.118(6) Uiso 0.50 1 d PD . .
C76 C 0.3848(7) 1.422(2) 1.1341(7) 0.105(8) Uiso 0.50 1 d PD . .
C77 C 0.4152(7) 1.521(2) 1.1635(5) 0.094(8) Uiso 0.50 1 d PD . .
C78 C 0.4313(6) 1.5898(16) 1.1308(6) 0.087(7) Uiso 0.50 1 d PD . .
C79 C 0.4195(7) 1.507(2) 1.0880(6) 0.085(7) Uiso 0.50 1 d PD . .
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'
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
_geom_angle_publ_flag
O1 Lu1 O2 100.58(18) . . ?
O1 Lu1 O5 97.49(16) . . ?
O2 Lu1 O5 161.43(16) . . ?
O1 Lu1 O6 101.07(16) . . ?
O2 Lu1 O6 106.24(17) . . ?
O5 Lu1 O6 74.19(17) . . ?
O1 Lu1 N1 76.53(17) . . ?
O2 Lu1 N1 94.73(18) . . ?
O5 Lu1 N1 85.29(16) . . ?
O6 Lu1 N1 158.93(18) . . ?
O1 Lu1 N2 149.34(17) . . ?
O2 Lu1 N2 78.94(18) . . ?
O5 Lu1 N2 83.34(17) . . ?
O6 Lu1 N2 108.54(16) . . ?
N1 Lu1 N2 72.99(17) . . ?
O1 Lu1 Lu2 101.92(14) . . ?
O2 Lu1 Lu2 140.57(12) . . ?
O5 Lu1 Lu2 36.63(11) . . ?
O6 Lu1 Lu2 37.56(12) . . ?
N1 Lu1 Lu2 121.81(13) . . ?
N2 Lu1 Lu2 96.84(13) . . ?
O4 Lu2 O3 101.39(18) . . ?
O4 Lu2 O5 97.02(17) . . ?
O3 Lu2 O5 161.59(16) . . ?
O4 Lu2 O6 103.54(17) . . ?
O3 Lu2 O6 101.73(18) . . ?
O5 Lu2 O6 74.12(16) . . ?
O4 Lu2 N4 76.74(17) . . ?
O3 Lu2 N4 95.37(19) . . ?
O5 Lu2 N4 88.36(16) . . ?
O6 Lu2 N4 162.42(17) . . ?
O4 Lu2 N3 149.26(18) . . ?
O3 Lu2 N3 78.90(18) . . ?
O5 Lu2 N3 85.06(16) . . ?
O6 Lu2 N3 106.48(17) . . ?
N4 Lu2 N3 72.66(18) . . ?
O4 Lu2 Lu1 102.57(13) . . ?
O3 Lu2 Lu1 136.73(13) . . ?
O5 Lu2 Lu1 36.61(11) . . ?
O6 Lu2 Lu1 37.51(11) . . ?
N4 Lu2 Lu1 124.95(12) . . ?
N3 Lu2 Lu1 97.25(13) . . ?
C16 N1 C15 109.2(5) . . ?
C16 N1 C17 109.7(5) . . ?
C15 N1 C17 109.3(5) . . ?
C16 N1 Lu1 112.2(4) . . ?
C15 N1 Lu1 109.1(4) . . ?
C17 N1 Lu1 107.2(4) . . ?
C18 N2 C19 110.2(5) . . ?
C18 N2 C20 112.6(6) . . ?
C19 N2 C20 106.6(5) . . ?
C18 N2 Lu1 107.8(4) . . ?
C19 N2 Lu1 113.7(4) . . ?
C20 N2 Lu1 106.0(4) . . ?
C51 N3 C50 110.2(5) . . ?
C51 N3 C49 111.8(6) . . ?
C50 N3 C49 106.3(5) . . ?
C51 N3 Lu2 108.1(4) . . ?
C50 N3 Lu2 112.9(4) . . ?
C49 N3 Lu2 107.4(4) . . ?
C52 N4 C53 109.6(5) . . ?
C52 N4 C54 109.1(5) . . ?
C53 N4 C54 110.0(5) . . ?
C52 N4 Lu2 108.3(4) . . ?
C53 N4 Lu2 111.6(4) . . ?
C54 N4 Lu2 108.2(4) . . ?
C1 O1 Lu1 143.5(4) . . ?
C22 O2 Lu1 142.6(4) . . ?
C36 O3 Lu2 143.3(4) . . ?
C56 O4 Lu2 143.2(4) . . ?
Lu1 O5 Lu2 106.76(19) . . ?
Lu1 O5 H5 126.6 . . ?
Lu2 O5 H5 126.6 . . ?
Si1 O6 Lu1 130.6(3) . . ?
Si1 O6 Lu2 124.5(2) . . ?
Lu1 O6 Lu2 104.93(18) . . ?
O6 Si1 C70 111.9(4) . . ?
O6 Si1 C69 108.4(4) . . ?
C70 Si1 C69 111.4(6) . . ?
O6 Si1 C71 111.1(4) . . ?
C70 Si1 C71 106.2(5) . . ?
C69 Si1 C71 107.9(5) . . ?
O1 C1 C2 119.5(6) . . ?
O1 C1 C6 120.8(6) . . ?
C2 C1 C6 119.7(6) . . ?
C1 C2 C3 120.1(6) . . ?
C1 C2 C15 123.0(6) . . ?
C3 C2 C15 116.8(6) . . ?
C4 C3 C2 121.5(7) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 117.5(6) . . ?
C5 C4 C7 122.8(6) . . ?
C3 C4 C7 119.7(7) . . ?
C4 C5 C6 123.3(7) . . ?
C4 C5 H5A 118.3 . . ?
C6 C5 H5A 118.3 . . ?
C1 C6 C5 117.6(7) . . ?
C1 C6 C11 121.7(6) . . ?
C5 C6 C11 120.7(6) . . ?
C8 C7 C9 108.5(8) . . ?
C8 C7 C10 108.1(7) . . ?
C9 C7 C10 107.5(7) . . ?
C8 C7 C4 110.2(6) . . ?
C9 C7 C4 111.9(7) . . ?
C10 C7 C4 110.5(6) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 109.2(7) . . ?
C13 C11 C6 111.1(6) . . ?
C14 C11 C6 109.3(7) . . ?
C13 C11 C12 106.3(7) . . ?
C14 C11 C12 108.2(7) . . ?
C6 C11 C12 112.6(6) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C2 115.4(5) . . ?
N1 C15 H15A 108.4 . . ?
C2 C15 H15A 108.4 . . ?
N1 C15 H15B 108.4 . . ?
C2 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 111.2(5) . . ?
N1 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N1 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N2 C18 C17 110.9(6) . . ?
N2 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.0 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 117.7(5) . . ?
N2 C20 H20A 107.9 . . ?
C21 C20 H20A 107.9 . . ?
N2 C20 H20B 107.9 . . ?
C21 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
C26 C21 C22 120.6(6) . . ?
C26 C21 C20 119.6(6) . . ?
C22 C21 C20 119.7(7) . . ?
O2 C22 C23 123.7(6) . . ?
O2 C22 C21 118.0(6) . . ?
C23 C22 C21 118.3(7) . . ?
C24 C23 C22 118.1(7) . . ?
C24 C23 C27 120.4(6) . . ?
C22 C23 C27 121.5(7) . . ?
C25 C24 C23 124.1(7) . . ?
C25 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
C24 C25 C26 117.1(7) . . ?
C24 C25 C31 122.6(7) . . ?
C26 C25 C31 120.4(7) . . ?
C21 C26 C25 121.9(7) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C28 C27 C29 109.2(7) . . ?
C28 C27 C30 109.1(7) . . ?
C29 C27 C30 106.4(6) . . ?
C28 C27 C23 110.1(6) . . ?
C29 C27 C23 110.4(6) . . ?
C30 C27 C23 111.6(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C34 108.4(8) . . ?
C33 C31 C25 110.5(7) . . ?
C34 C31 C25 109.7(7) . . ?
C33 C31 C32 107.4(8) . . ?
C34 C31 C32 108.5(8) . . ?
C25 C31 C32 112.1(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 120.1(6) . . ?
C40 C35 C49 118.8(6) . . ?
C36 C35 C49 121.0(7) . . ?
O3 C36 C35 117.9(6) . . ?
O3 C36 C37 123.2(6) . . ?
C35 C36 C37 118.9(7) . . ?
C38 C37 C36 118.1(6) . . ?
C38 C37 C41 120.7(6) . . ?
C36 C37 C41 121.3(7) . . ?
C39 C38 C37 124.0(7) . . ?
C39 C38 H38 118.0 . . ?
C37 C38 H38 118.0 . . ?
C40 C39 C38 116.6(7) . . ?
C40 C39 C45 120.0(7) . . ?
C38 C39 C45 123.4(7) . . ?
C39 C40 C35 122.4(7) . . ?
C39 C40 H40 118.8 . . ?
C35 C40 H40 118.8 . . ?
C37 C41 C44 112.2(7) . . ?
C37 C41 C42 110.0(6) . . ?
C44 C41 C42 107.3(7) . . ?
C37 C41 C43 110.1(6) . . ?
C44 C41 C43 108.0(6) . . ?
C42 C41 C43 109.2(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C47 111.0(7) . . ?
C39 C45 C46 109.9(7) . . ?
C47 C45 C46 107.5(8) . . ?
C39 C45 C48 113.2(7) . . ?
C47 C45 C48 108.2(8) . . ?
C46 C45 C48 106.9(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 C35 117.1(5) . . ?
N3 C49 H49A 108.0 . . ?
C35 C49 H49A 108.0 . . ?
N3 C49 H49B 108.0 . . ?
C35 C49 H49B 108.0 . . ?
H49A C49 H49B 107.3 . . ?
N3 C50 H50A 109.5 . . ?
N3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 C52 111.0(6) . . ?
N3 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
N3 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
N4 C52 C51 111.2(5) . . ?
N4 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
N4 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
N4 C53 H53A 109.5 . . ?
N4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C54 C55 116.3(5) . . ?
N4 C54 H54A 108.2 . . ?
C55 C54 H54A 108.2 . . ?
N4 C54 H54B 108.2 . . ?
C55 C54 H54B 108.2 . . ?
H54A C54 H54B 107.4 . . ?
C60 C55 C56 119.8(6) . . ?
C60 C55 C54 118.6(6) . . ?
C56 C55 C54 121.5(6) . . ?
O4 C56 C55 120.1(6) . . ?
O4 C56 C57 121.3(6) . . ?
C55 C56 C57 118.7(6) . . ?
C58 C57 C56 117.5(6) . . ?
C58 C57 C61 121.3(6) . . ?
C56 C57 C61 121.2(6) . . ?
C59 C58 C57 124.3(6) . . ?
C59 C58 H58 117.9 . . ?
C57 C58 H58 117.9 . . ?
C60 C59 C58 116.4(6) . . ?
C60 C59 C65 121.1(6) . . ?
C58 C59 C65 122.5(6) . . ?
C59 C60 C55 123.2(6) . . ?
C59 C60 H60 118.4 . . ?
C55 C60 H60 118.4 . . ?
C63 C61 C57 110.7(6) . . ?
C63 C61 C64 108.3(7) . . ?
C57 C61 C64 110.9(6) . . ?
C63 C61 C62 109.0(6) . . ?
C57 C61 C62 109.0(6) . . ?
C64 C61 C62 109.0(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C65 C59 108.5(6) . . ?
C67 C65 C68 109.9(7) . . ?
C59 C65 C68 109.7(7) . . ?
C67 C65 C66 108.5(8) . . ?
C59 C65 C66 111.3(7) . . ?
C68 C65 C66 108.9(7) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si1 C69 H69A 109.5 . . ?
Si1 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si1 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si1 C70 H70A 109.5 . . ?
Si1 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si1 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si1 C71 H71A 109.5 . . ?
Si1 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si1 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 O7 C75 109.5(3) . . ?
O7 C72 C73 108.3(3) . . ?
C72 C73 C74 106.3(3) . . ?
C75 C74 C73 106.0(3) . . ?
O7 C75 C74 107.8(3) . . ?
C76 O8 C79 109.9(3) . . ?
O8 C76 C77 108.1(3) . . ?
C76 C77 C78 105.7(4) . . ?
C79 C78 C77 105.8(4) . . ?
O8 C79 C78 108.2(3) . . ?
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
Lu1 O1 2.076(4) . ?
Lu1 O2 2.116(5) . ?
Lu1 O5 2.223(4) . ?
Lu1 O6 2.249(4) . ?
Lu1 N1 2.473(5) . ?
Lu1 N2 2.503(6) . ?
Lu1 Lu2 3.5694(4) . ?
Lu2 O4 2.076(4) . ?
Lu2 O3 2.097(5) . ?
Lu2 O5 2.224(4) . ?
Lu2 O6 2.252(5) . ?
Lu2 N4 2.473(5) . ?
Lu2 N3 2.500(6) . ?
N1 C16 1.481(8) . ?
N1 C15 1.486(8) . ?
N1 C17 1.487(8) . ?
N2 C18 1.472(8) . ?
N2 C19 1.475(8) . ?
N2 C20 1.494(9) . ?
N3 C51 1.472(9) . ?
N3 C50 1.487(8) . ?
N3 C49 1.491(9) . ?
N4 C52 1.462(8) . ?
N4 C53 1.481(8) . ?
N4 C54 1.500(8) . ?
O1 C1 1.338(7) . ?
O2 C22 1.336(8) . ?
O3 C36 1.331(8) . ?
O4 C56 1.340(8) . ?
O5 H5 0.9500 . ?
O6 Si1 1.654(5) . ?
Si1 C70 1.797(10) . ?
Si1 C69 1.850(10) . ?
Si1 C71 1.860(10) . ?
C1 C2 1.400(9) . ?
C1 C6 1.399(10) . ?
C2 C3 1.405(9) . ?
C2 C15 1.533(9) . ?
C3 C4 1.382(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(10) . ?
C4 C7 1.545(9) . ?
C5 C6 1.422(10) . ?
C5 H5A 0.9500 . ?
C6 C11 1.541(10) . ?
C7 C8 1.511(12) . ?
C7 C9 1.518(11) . ?
C7 C10 1.532(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.518(11) . ?
C11 C14 1.525(11) . ?
C11 C12 1.544(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.504(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.506(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.385(10) . ?
C21 C22 1.421(9) . ?
C22 C23 1.419(9) . ?
C23 C24 1.400(10) . ?
C23 C27 1.555(10) . ?
C24 C25 1.380(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(10) . ?
C25 C31 1.523(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.518(12) . ?
C27 C29 1.546(10) . ?
C27 C30 1.552(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.516(13) . ?
C31 C34 1.523(11) . ?
C31 C32 1.533(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.408(10) . ?
C35 C36 1.421(9) . ?
C35 C49 1.494(9) . ?
C36 C37 1.427(9) . ?
C37 C38 1.403(10) . ?
C37 C41 1.528(10) . ?
C38 C39 1.409(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(10) . ?
C39 C45 1.523(11) . ?
C40 H40 0.9500 . ?
C41 C44 1.539(11) . ?
C41 C42 1.532(12) . ?
C41 C43 1.540(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.527(13) . ?
C45 C46 1.538(12) . ?
C45 C48 1.539(12) . ?
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 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.517(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.519(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C60 1.386(9) . ?
C55 C56 1.415(9) . ?
C56 C57 1.425(9) . ?
C57 C58 1.401(9) . ?
C57 C61 1.536(9) . ?
C58 C59 1.389(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.372(9) . ?
C59 C65 1.536(9) . ?
C60 H60 0.9500 . ?
C61 C63 1.512(10) . ?
C61 C64 1.536(10) . ?
C61 C62 1.546(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C67 1.514(12) . ?
C65 C68 1.544(12) . ?
C65 C66 1.553(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
O7 C72 1.401(4) . ?
O7 C75 1.402(4) . ?
C72 C73 1.461(4) . ?
C73 C74 1.467(5) . ?
C74 C75 1.462(5) . ?
O8 C76 1.401(4) . ?
O8 C79 1.402(4) . ?
C76 C77 1.464(5) . ?
C77 C78 1.469(5) . ?
C78 C79 1.462(5) . ?
