#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:15:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180175 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/71/7107195.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_7107195
loop_
_publ_author_name
'Jianhua Cheng'
'Zhaomin Hou'
_publ_section_title
;
 Cationic terminal hydrido rare earth complexes bearing an amidinate
 ancillary ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              814
_journal_paper_doi               10.1039/c1cc14949k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C126 H152 B2 Lu2 N4 O4'
_chemical_formula_weight         2158.08
_chemical_name_common            (((Ph-NCN)LuH(THF)2)(BPh4))2
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.524(2)
_cell_angle_beta                 106.633(2)
_cell_angle_gamma                98.134(2)
_cell_formula_units_Z            1
_cell_length_a                   15.0119(15)
_cell_length_b                   16.0338(16)
_cell_length_c                   16.0949(15)
_cell_measurement_reflns_used    334
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.48
_cell_volume                     3188.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.1133
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17464
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.7969
_exptl_absorpt_correction_T_min  0.6068
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
Two disorder C6H5Cl molecule per formual unit of [(Ph-NCN)LuH(THF)2][BPh4]
were not modelled and the disordered density was taken into account
using the SQUEEZE/PLATON procedure.
(Sluis, P. van der; Spek, A. L. Acta Crystallogr.
1990, A46, 194?01) as implemented in PLATON (Spek, A.L. Acta
Crystallogr. 1990, A46, C34; Spek, A.L. J. Appl. Cryst. 2003, 36, 7?3.
PLATON - a multipurpose crystallographic tool. Utrecht University,
Utrecht, The Netherlands).
;
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         11039
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                7961
_reflns_number_total             11039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14949k.txt
_cod_data_source_block           4-Lu
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.7814(6) 0.0756(6) 0.1415(6) 0.072(2) Uani 1 1 d . . .
H2A H 0.7525 0.0656 0.0732 0.087 Uiso 1 1 calc R A 1
H2B H 0.7923 0.0147 0.1375 0.087 Uiso 1 1 calc R A 1
C3 C 0.876(2) 0.106(2) 0.1992(19) 0.094(4) Uani 0.388(14) 1 d PD B 2
H3A H 0.9149 0.1412 0.1779 0.112 Uiso 0.388(14) 1 calc PR B 2
H3B H 0.8987 0.0496 0.1954 0.112 Uiso 0.388(14) 1 calc PR B 2
C4 C 0.8847(18) 0.1702(18) 0.302(2) 0.094(4) Uani 0.388(14) 1 d PD B 2
H4A H 0.9197 0.1487 0.3473 0.112 Uiso 0.388(14) 1 calc PR B 2
H4B H 0.9227 0.2374 0.3254 0.112 Uiso 0.388(14) 1 calc PR B 2
C3' C 0.8773(12) 0.1613(12) 0.2054(11) 0.094(4) Uani 0.612(14) 1 d PD B 1
H3'1 H 0.9343 0.1365 0.2117 0.112 Uiso 0.612(14) 1 calc PR B 1
H3'2 H 0.8823 0.2014 0.1733 0.112 Uiso 0.612(14) 1 calc PR B 1
C4' C 0.8762(6) 0.2224(6) 0.3087(6) 0.094(4) Uani 0.612(14) 1 d PD B 1
H4'1 H 0.9339 0.2281 0.3620 0.112 Uiso 0.612(14) 1 calc PR B 1
H4'2 H 0.8748 0.2882 0.3213 0.112 Uiso 0.612(14) 1 calc PR B 1
C5 C 0.7865(6) 0.1678(6) 0.3031(6) 0.080(3) Uani 1 1 d R . .
H5A H 0.7554 0.2129 0.3403 0.096 Uiso 1 1 d R . .
H5B H 0.8009 0.1263 0.3330 0.096 Uiso 1 1 d R . .
C6 C 0.6791(6) 0.3070(4) 0.1917(5) 0.057(2) Uani 1 1 d . . .
H6A H 0.7467 0.3122 0.1952 0.069 Uiso 1 1 calc R . .
H6B H 0.6769 0.3154 0.2556 0.069 Uiso 1 1 calc R . .
C7 C 0.6422(6) 0.3809(5) 0.1679(7) 0.078(3) Uani 1 1 d . . .
H7A H 0.5862 0.3921 0.1872 0.094 Uiso 1 1 calc R . .
H7B H 0.6946 0.4435 0.2025 0.094 Uiso 1 1 calc R . .
C8 C 0.6121(6) 0.3340(5) 0.0578(7) 0.070(2) Uani 1 1 d . . .
H8A H 0.6693 0.3418 0.0398 0.084 Uiso 1 1 calc R . .
H8B H 0.5653 0.3615 0.0291 0.084 Uiso 1 1 calc R . .
C9 C 0.5638(6) 0.2270(5) 0.0215(5) 0.054(2) Uani 1 1 d . . .
H9A H 0.4924 0.2130 0.0035 0.065 Uiso 1 1 calc R . .
H9B H 0.5758 0.1839 -0.0376 0.065 Uiso 1 1 calc R . .
C10 C 0.4943(4) 0.1195(4) 0.2775(4) 0.0345(15) Uani 1 1 d . B .
C11 C 0.4660(5) 0.1395(4) 0.3637(5) 0.0409(16) Uani 1 1 d . . .
C12 C 0.5054(6) 0.1058(5) 0.4276(5) 0.052(2) Uani 1 1 d . . .
H12 H 0.5492 0.0690 0.4154 0.062 Uiso 1 1 calc R . .
C13 C 0.4812(7) 0.1253(5) 0.5086(6) 0.068(2) Uani 1 1 d . . .
H13 H 0.5089 0.1027 0.5525 0.082 Uiso 1 1 calc R . .
C14 C 0.4168(6) 0.1776(6) 0.5266(6) 0.066(2) Uani 1 1 d . . .
H14 H 0.4008 0.1913 0.5832 0.080 Uiso 1 1 calc R . .
C15 C 0.3757(6) 0.2101(5) 0.4624(5) 0.0528(19) Uani 1 1 d . . .
H15 H 0.3297 0.2444 0.4735 0.063 Uiso 1 1 calc R . .
C16 C 0.4014(5) 0.1926(4) 0.3829(5) 0.0440(17) Uani 1 1 d . . .
H16 H 0.3749 0.2170 0.3403 0.053 Uiso 1 1 calc R . .
C17 C 0.5144(5) 0.2840(4) 0.3000(5) 0.0374(16) Uani 1 1 d . . .
C18 C 0.4483(5) 0.3118(4) 0.2442(5) 0.0379(16) Uani 1 1 d . . .
C19 C 0.3754(5) 0.2399(5) 0.1385(5) 0.0454(18) Uani 1 1 d . . .
H19 H 0.4083 0.1930 0.1057 0.054 Uiso 1 1 calc R . .
C20 C 0.3429(6) 0.2869(6) 0.0741(6) 0.061(2) Uani 1 1 d . . .
H20A H 0.2967 0.2366 0.0070 0.091 Uiso 1 1 calc R . .
H20B H 0.4000 0.3197 0.0695 0.091 Uiso 1 1 calc R . .
H20C H 0.3113 0.3344 0.1048 0.091 Uiso 1 1 calc R . .
C21 C 0.2852(6) 0.1813(5) 0.1368(6) 0.063(2) Uani 1 1 d . . .
H21A H 0.2405 0.1358 0.0674 0.094 Uiso 1 1 calc R . .
H21B H 0.2524 0.2253 0.1709 0.094 Uiso 1 1 calc R . .
H21C H 0.3047 0.1450 0.1711 0.094 Uiso 1 1 calc R . .
C22 C 0.4496(6) 0.4093(5) 0.2901(6) 0.0487(19) Uani 1 1 d . . .
H22 H 0.4037 0.4296 0.2548 0.058 Uiso 1 1 calc R . .
C23 C 0.5150(6) 0.4748(5) 0.3839(6) 0.054(2) Uani 1 1 d . . .
H23 H 0.5137 0.5400 0.4139 0.065 Uiso 1 1 calc R . .
C24 C 0.5822(5) 0.4478(5) 0.4351(5) 0.0502(19) Uani 1 1 d . . .
H24 H 0.6291 0.4958 0.4995 0.060 Uiso 1 1 calc R . .
C25 C 0.5852(5) 0.3531(4) 0.3974(5) 0.0429(17) Uani 1 1 d . . .
C26 C 0.6605(5) 0.3269(5) 0.4579(5) 0.055(2) Uani 1 1 d . . .
H26 H 0.6519 0.2562 0.4177 0.066 Uiso 1 1 calc R . .
C27 C 0.6495(6) 0.3463(6) 0.5563(5) 0.073(2) Uani 1 1 d . . .
H27A H 0.6989 0.3276 0.5932 0.110 Uiso 1 1 calc R . .
H27B H 0.5842 0.3083 0.5413 0.110 Uiso 1 1 calc R . .
H27C H 0.6583 0.4156 0.5968 0.110 Uiso 1 1 calc R . .
C28 C 0.7650(5) 0.3856(5) 0.4816(6) 0.069(2) Uani 1 1 d . . .
H28A H 0.8134 0.3674 0.5204 0.104 Uiso 1 1 calc R . .
H28B H 0.7742 0.4552 0.5204 0.104 Uiso 1 1 calc R . .
H28C H 0.7730 0.3711 0.4190 0.104 Uiso 1 1 calc R . .
C29 C 0.4747(5) -0.0532(4) 0.2233(5) 0.0436(17) Uani 1 1 d . . .
C30 C 0.3773(5) -0.0966(5) 0.1987(5) 0.0454(17) Uani 1 1 d . . .
C31 C 0.2953(5) -0.0586(5) 0.1684(6) 0.0533(19) Uani 1 1 d . . .
H31 H 0.3246 0.0057 0.1763 0.064 Uiso 1 1 calc R . .
C32 C 0.2278(7) -0.1265(6) 0.0580(6) 0.079(3) Uani 1 1 d . . .
H32A H 0.1752 -0.1001 0.0396 0.118 Uiso 1 1 calc R . .
H32B H 0.1998 -0.1909 0.0477 0.118 Uiso 1 1 calc R . .
H32C H 0.2655 -0.1319 0.0162 0.118 Uiso 1 1 calc R . .
C33 C 0.2342(6) -0.0430(5) 0.2333(6) 0.067(2) Uani 1 1 d . . .
H33A H 0.1819 -0.0184 0.2099 0.100 Uiso 1 1 calc R . .
H33B H 0.2762 0.0042 0.3031 0.100 Uiso 1 1 calc R . .
H33C H 0.2056 -0.1048 0.2280 0.100 Uiso 1 1 calc R . .
C34 C 0.3519(6) -0.1859(5) 0.1964(6) 0.058(2) Uani 1 1 d . . .
H34 H 0.2858 -0.2160 0.1815 0.069 Uiso 1 1 calc R . .
C35 C 0.4208(7) -0.2297(5) 0.2154(6) 0.066(2) Uani 1 1 d . . .
H35 H 0.4022 -0.2902 0.2128 0.079 Uiso 1 1 calc R . .
C36 C 0.5158(6) -0.1874(5) 0.2380(5) 0.056(2) Uani 1 1 d . . .
H36 H 0.5627 -0.2195 0.2491 0.067 Uiso 1 1 calc R . .
C37 C 0.5452(5) -0.0980(4) 0.2449(5) 0.0430(17) Uani 1 1 d . . .
C38 C 0.6518(5) -0.0520(5) 0.2751(5) 0.0501(19) Uani 1 1 d . . .
H38 H 0.6594 0.0132 0.2801 0.060 Uiso 1 1 calc R . .
C39 C 0.7151(7) -0.0356(7) 0.3772(6) 0.093(3) Uani 1 1 d . . .
H39A H 0.7836 -0.0052 0.3933 0.139 Uiso 1 1 calc R . .
H39B H 0.7078 -0.0981 0.3756 0.139 Uiso 1 1 calc R . .
H39C H 0.6943 0.0070 0.4282 0.139 Uiso 1 1 calc R . .
C40 C 0.6926(6) -0.1087(5) 0.1997(6) 0.071(2) Uani 1 1 d . . .
H40A H 0.7620 -0.0747 0.2233 0.107 Uiso 1 1 calc R . .
H40B H 0.6570 -0.1142 0.1352 0.107 Uiso 1 1 calc R . .
H40C H 0.6851 -0.1737 0.1918 0.107 Uiso 1 1 calc R . .
C41 C 0.1362(5) 0.2865(4) 0.5232(5) 0.0399(16) Uani 1 1 d . . .
C42 C 0.1686(5) 0.3465(5) 0.4891(5) 0.0473(18) Uani 1 1 d . . .
H42 H 0.1897 0.4147 0.5329 0.057 Uiso 1 1 calc R . .
C43 C 0.1722(5) 0.3131(5) 0.3954(6) 0.0535(19) Uani 1 1 d . . .
H43 H 0.1947 0.3579 0.3765 0.064 Uiso 1 1 calc R . .
C44 C 0.1432(5) 0.2146(6) 0.3299(6) 0.055(2) Uani 1 1 d . . .
H44 H 0.1448 0.1911 0.2653 0.066 Uiso 1 1 calc R . .
C45 C 0.1119(6) 0.1511(5) 0.3590(6) 0.058(2) Uani 1 1 d . . .
H45 H 0.0927 0.0831 0.3151 0.069 Uiso 1 1 calc R . .
C46 C 0.1084(5) 0.1870(5) 0.4532(5) 0.0463(18) Uani 1 1 d . . .
H46 H 0.0860 0.1415 0.4715 0.056 Uiso 1 1 calc R . .
C47 C 0.0569(5) 0.2434(4) 0.6339(5) 0.0453(17) Uani 1 1 d . . .
C48 C 0.0796(6) 0.1623(5) 0.6393(6) 0.060(2) Uani 1 1 d . . .
H48 H 0.1439 0.1583 0.6486 0.072 Uiso 1 1 calc R . .
C49 C 0.0101(7) 0.0886(5) 0.6313(6) 0.066(2) Uani 1 1 d . . .
H49 H 0.0287 0.0360 0.6358 0.079 Uiso 1 1 calc R . .
C50 C -0.0821(7) 0.0897(6) 0.6173(6) 0.072(2) Uani 1 1 d . . .
H50 H -0.1288 0.0384 0.6110 0.086 Uiso 1 1 calc R . .
C51 C -0.1070(6) 0.1667(6) 0.6124(6) 0.076(3) Uani 1 1 d . . .
H51 H -0.1715 0.1697 0.6043 0.091 Uiso 1 1 calc R . .
C52 C -0.0399(6) 0.2404(5) 0.6189(6) 0.060(2) Uani 1 1 d . . .
H52 H -0.0609 0.2915 0.6129 0.072 Uiso 1 1 calc R . .
C53 C 0.1010(5) 0.4265(4) 0.6715(5) 0.0408(16) Uani 1 1 d . . .
C54 C 0.1225(5) 0.4906(5) 0.7697(6) 0.0547(19) Uani 1 1 d . . .
H54 H 0.1624 0.4793 0.8190 0.066 Uiso 1 1 calc R . .
C55 C 0.0900(6) 0.5701(6) 0.8013(6) 0.070(2) Uani 1 1 d . . .
H55 H 0.1078 0.6120 0.8708 0.084 Uiso 1 1 calc R . .
C56 C 0.0315(6) 0.5894(5) 0.7326(7) 0.062(2) Uani 1 1 d . . .
H56 H 0.0086 0.6443 0.7540 0.075 Uiso 1 1 calc R . .
C57 C 0.0071(6) 0.5283(5) 0.6332(6) 0.062(2) Uani 1 1 d . . .
H57 H -0.0325 0.5406 0.5847 0.075 Uiso 1 1 calc R . .
C58 C 0.0412(5) 0.4466(5) 0.6032(6) 0.0526(19) Uani 1 1 d . . .
H58 H 0.0226 0.4037 0.5339 0.063 Uiso 1 1 calc R . .
C59 C 0.2460(5) 0.3507(4) 0.7146(5) 0.0362(16) Uani 1 1 d . . .
C60 C 0.2629(6) 0.3568(4) 0.8079(6) 0.0519(19) Uani 1 1 d . . .
H60 H 0.2086 0.3398 0.8229 0.062 Uiso 1 1 calc R . .
C61 C 0.3557(6) 0.3867(5) 0.8781(6) 0.056(2) Uani 1 1 d . . .
H61 H 0.3636 0.3901 0.9403 0.068 Uiso 1 1 calc R . .
C62 C 0.4368(6) 0.4115(5) 0.8612(6) 0.055(2) Uani 1 1 d . . .
H62 H 0.5005 0.4334 0.9110 0.066 Uiso 1 1 calc R . .
C63 C 0.4234(5) 0.4037(4) 0.7693(6) 0.0468(18) Uani 1 1 d . . .
H63 H 0.4783 0.4188 0.7544 0.056 Uiso 1 1 calc R . .
C64 C 0.3299(5) 0.3740(4) 0.6988(5) 0.0415(17) Uani 1 1 d . . .
H64 H 0.3229 0.3693 0.6362 0.050 Uiso 1 1 calc R . .
B1 B 0.1348(6) 0.3248(5) 0.6351(6) 0.0400(19) Uani 1 1 d . . .
N1 N 0.5165(4) 0.1855(3) 0.2499(4) 0.0357(12) Uani 1 1 d . B .
N2 N 0.5051(4) 0.0343(3) 0.2195(4) 0.0403(13) Uani 1 1 d . B .
O1 O 0.7199(3) 0.1082(3) 0.1971(4) 0.0526(13) Uani 1 1 d . B .
O2 O 0.6099(3) 0.2136(3) 0.1065(3) 0.0426(11) Uani 1 1 d . B .
Lu1 Lu 0.56016(2) 0.087593(19) 0.12784(2) 0.03385(10) Uani 1 1 d . . .
H1 H 0.441(3) 0.035(3) 0.001(3) 0.025(14) Uiso 1 1 d . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 C2 O1 113.7(12) . .
C3 C2 C3' 33.3(14) . .
O1 C2 C3' 102.2(8) . .
C3 C2 H2A 127.4 . .
O1 C2 H2A 111.3 . .
C3' C2 H2A 111.3 . .
C3 C2 H2B 78.1 . .
O1 C2 H2B 111.3 . .
C3' C2 H2B 111.3 . .
H2A C2 H2B 109.2 . .
C2 C3 C4 106.1(19) . .
C2 C3 H3A 110.5 . .
C4 C3 H3A 110.5 . .
C2 C3 H3B 110.5 . .
C4 C3 H3B 110.5 . .
H3A C3 H3B 108.7 . .
C5 C4 C3 109.5(19) . .
C5 C4 H4A 109.8 . .
C3 C4 H4A 109.8 . .
C5 C4 H4B 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.2 . .
C4' C3' C2 108.1(10) . .
C4' C3' H3'1 110.1 . .
C2 C3' H3'1 110.1 . .
C4' C3' H3'2 110.1 . .
C2 C3' H3'2 110.1 . .
H3'1 C3' H3'2 108.4 . .
C5 C4' C3' 103.1(6) . .
C5 C4' H4'1 111.1 . .
C3' C4' H4'1 111.1 . .
C5 C4' H4'2 111.1 . .
C3' C4' H4'2 111.1 . .
H4'1 C4' H4'2 109.1 . .
C4' C5 O1 108.1(4) . .
C4' C5 C4 32.8(11) . .
O1 C5 C4 104.3(12) . .
C4' C5 H5A 110.1 . .
O1 C5 H5A 109.5 . .
C4 C5 H5A 137.6 . .
C4' C5 H5B 110.1 . .
O1 C5 H5B 110.6 . .
C4 C5 H5B 81.9 . .
H5A C5 H5B 108.4 . .
O2 C6 C7 102.8(6) . .
O2 C6 H6A 111.2 . .
C7 C6 H6A 111.2 . .
O2 C6 H6B 111.2 . .
C7 C6 H6B 111.2 . .
H6A C6 H6B 109.1 . .
C8 C7 C6 102.9(6) . .
C8 C7 H7A 111.2 . .
C6 C7 H7A 111.2 . .
C8 C7 H7B 111.2 . .
C6 C7 H7B 111.2 . .
H7A C7 H7B 109.1 . .
C7 C8 C9 103.3(6) . .
C7 C8 H8A 111.1 . .
C9 C8 H8A 111.1 . .
C7 C8 H8B 111.1 . .
C9 C8 H8B 111.1 . .
H8A C8 H8B 109.1 . .
O2 C9 C8 104.6(6) . .
O2 C9 H9A 110.8 . .
C8 C9 H9A 110.8 . .
O2 C9 H9B 110.8 . .
C8 C9 H9B 110.8 . .
H9A C9 H9B 108.9 . .
N2 C10 N1 111.4(5) . .
N2 C10 C11 124.1(6) . .
N1 C10 C11 124.4(5) . .
N2 C10 Lu1 56.0(3) . .
N1 C10 Lu1 55.5(3) . .
C11 C10 Lu1 175.9(4) . .
C12 C11 C16 118.8(6) . .
C12 C11 C10 119.7(6) . .
C16 C11 C10 121.5(6) . .
C13 C12 C11 120.2(6) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 120.5(7) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C13 C14 C15 119.9(7) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 119.7(7) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C15 C16 C11 120.9(6) . .
C15 C16 H16 119.6 . .
C11 C16 H16 119.6 . .
C18 C17 C25 121.3(5) . .
C18 C17 N1 116.9(6) . .
C25 C17 N1 121.2(6) . .
C17 C18 C22 117.6(6) . .
C17 C18 C19 122.0(5) . .
C22 C18 C19 120.4(6) . .
C18 C19 C21 112.3(5) . .
C18 C19 C20 113.7(6) . .
C21 C19 C20 108.9(6) . .
C18 C19 H19 107.2 . .
C21 C19 H19 107.2 . .
C20 C19 H19 107.2 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C18 121.2(6) . .
C23 C22 H22 119.4 . .
C18 C22 H22 119.4 . .
C22 C23 C24 120.4(6) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C25 122.6(7) . .
C23 C24 H24 118.7 . .
C25 C24 H24 118.7 . .
C24 C25 C17 116.6(6) . .
C24 C25 C26 120.4(6) . .
C17 C25 C26 123.0(5) . .
C25 C26 C27 111.6(6) . .
C25 C26 C28 110.2(6) . .
C27 C26 C28 109.4(6) . .
C25 C26 H26 108.5 . .
C27 C26 H26 108.5 . .
C28 C26 H26 108.5 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C37 120.2(6) . .
C30 C29 N2 121.2(6) . .
C37 C29 N2 118.4(6) . .
C29 C30 C34 118.2(6) . .
C29 C30 C31 124.8(6) . .
C34 C30 C31 116.9(6) . .
C30 C31 C32 110.8(6) . .
C30 C31 C33 113.3(6) . .
C32 C31 C33 109.4(6) . .
C30 C31 H31 107.7 . .
C32 C31 H31 107.7 . .
C33 C31 H31 107.7 . .
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 . .
C35 C34 C30 121.0(7) . .
C35 C34 H34 119.5 . .
C30 C34 H34 119.5 . .
C36 C35 C34 120.5(7) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 C37 120.8(7) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C36 C37 C29 119.3(7) . .
C36 C37 C38 118.7(6) . .
C29 C37 C38 122.0(6) . .
C37 C38 C40 113.5(6) . .
C37 C38 C39 112.9(6) . .
C40 C38 C39 108.4(6) . .
C37 C38 H38 107.3 . .
C40 C38 H38 107.3 . .
C39 C38 H38 107.3 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C46 113.2(6) . .
C42 C41 B1 124.7(6) . .
C46 C41 B1 122.0(6) . .
C43 C42 C41 124.2(6) . .
C43 C42 H42 117.9 . .
C41 C42 H42 117.9 . .
C44 C43 C42 119.8(7) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C45 C44 C43 119.2(7) . .
C45 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C44 C45 C46 119.6(7) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C45 C46 C41 124.0(6) . .
C45 C46 H46 118.0 . .
C41 C46 H46 118.0 . .
C52 C47 C48 113.6(6) . .
C52 C47 B1 124.2(6) . .
C48 C47 B1 121.9(6) . .
C49 C48 C47 121.8(7) . .
C49 C48 H48 119.1 . .
C47 C48 H48 119.1 . .
C50 C49 C48 122.0(7) . .
C50 C49 H49 119.0 . .
C48 C49 H49 119.0 . .
C49 C50 C51 118.1(7) . .
C49 C50 H50 121.0 . .
C51 C50 H50 121.0 . .
C50 C51 C52 121.2(8) . .
C50 C51 H51 119.4 . .
C52 C51 H51 119.4 . .
C51 C52 C47 123.2(7) . .
C51 C52 H52 118.4 . .
C47 C52 H52 118.4 . .
C54 C53 C58 115.0(6) . .
C54 C53 B1 122.6(6) . .
C58 C53 B1 122.1(6) . .
C53 C54 C55 124.0(7) . .
C53 C54 H54 118.0 . .
C55 C54 H54 118.0 . .
C54 C55 C56 120.2(8) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
C57 C56 C55 118.8(7) . .
C57 C56 H56 120.6 . .
C55 C56 H56 120.6 . .
C56 C57 C58 119.4(7) . .
C56 C57 H57 120.3 . .
C58 C57 H57 120.3 . .
C53 C58 C57 122.5(7) . .
C53 C58 H58 118.8 . .
C57 C58 H58 118.8 . .
C64 C59 C60 114.5(6) . .
C64 C59 B1 123.8(6) . .
C60 C59 B1 121.6(6) . .
C61 C60 C59 121.9(7) . .
C61 C60 H60 119.0 . .
C59 C60 H60 119.0 . .
C62 C61 C60 122.0(7) . .
C62 C61 H61 119.0 . .
C60 C61 H61 119.0 . .
C61 C62 C63 117.8(7) . .
C61 C62 H62 121.1 . .
C63 C62 H62 121.1 . .
C62 C63 C64 120.1(7) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C63 C64 C59 123.6(7) . .
C63 C64 H64 118.2 . .
C59 C64 H64 118.2 . .
C47 B1 C41 110.0(5) . .
C47 B1 C59 111.7(5) . .
C41 B1 C59 108.7(5) . .
C47 B1 C53 107.8(5) . .
C41 B1 C53 110.3(5) . .
C59 B1 C53 108.3(5) . .
C10 N1 C17 123.9(5) . .
C10 N1 Lu1 95.1(3) . .
C17 N1 Lu1 140.8(4) . .
C10 N2 C29 123.6(5) . .
C10 N2 Lu1 94.6(4) . .
C29 N2 Lu1 141.3(4) . .
C2 O1 C5 106.1(5) . .
C2 O1 Lu1 125.0(4) . .
C5 O1 Lu1 128.3(4) . .
C9 O2 C6 109.6(5) . .
C9 O2 Lu1 127.5(4) . .
C6 O2 Lu1 121.0(4) . .
O1 Lu1 O2 85.13(16) . .
O1 Lu1 N1 107.64(18) . .
O2 Lu1 N1 89.25(15) . .
O1 Lu1 N2 99.48(18) . .
O2 Lu1 N2 147.69(16) . .
N1 Lu1 N2 58.77(16) . .
O1 Lu1 C10 104.85(18) . .
O2 Lu1 C10 118.45(16) . .
N1 Lu1 C10 29.39(16) . .
N2 Lu1 C10 29.39(16) . .
O1 Lu1 Lu1 116.04(12) . 2_655
O2 Lu1 Lu1 96.70(11) . 2_655
N1 Lu1 Lu1 136.24(13) . 2_655
N2 Lu1 Lu1 109.41(13) . 2_655
C10 Lu1 Lu1 127.87(13) . 2_655
O1 Lu1 H1 147.1(13) . .
O2 Lu1 H1 87.8(13) . .
N1 Lu1 H1 104.3(13) . .
N2 Lu1 H1 103.5(13) . .
C10 Lu1 H1 106.7(13) . .
Lu1 Lu1 H1 33.3(13) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C3 1.33(3) .
C2 O1 1.460(8) .
C2 C3' 1.547(17) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.477(18) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.48(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C3' C4' 1.530(13) .
C3' H3'1 0.9900 .
C3' H3'2 0.9900 .
C4' C5 1.4550 .
C4' H4'1 0.9900 .
C4' H4'2 0.9900 .
C5 O1 1.474(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O2 1.475(7) .
C6 C7 1.520(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.486(11) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.533(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O2 1.466(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N2 1.347(7) .
C10 N1 1.348(7) .
C10 C11 1.483(8) .
C10 Lu1 2.736(6) .
C11 C12 1.386(9) .
C11 C16 1.394(8) .
C12 C13 1.370(9) .
C12 H12 0.9500 .
C13 C14 1.379(10) .
C13 H13 0.9500 .
C14 C15 1.382(9) .
C14 H14 0.9500 .
C15 C16 1.367(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.396(9) .
C17 C25 1.424(9) .
C17 N1 1.441(7) .
C18 C22 1.407(8) .
C18 C19 1.519(9) .
C19 C21 1.521(9) .
C19 C20 1.540(9) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.356(9) .
C22 H22 0.9500 .
C23 C24 1.357(10) .
C23 H23 0.9500 .
C24 C25 1.385(8) .
C24 H24 0.9500 .
C25 C26 1.503(9) .
C26 C27 1.540(10) .
C26 C28 1.555(10) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.387(9) .
C29 C37 1.406(9) .
C29 N2 1.445(7) .
C30 C34 1.409(9) .
C30 C31 1.500(9) .
C31 C32 1.537(10) .
C31 C33 1.543(9) .
C31 H31 1.0000 .
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 C35 1.366(10) .
C34 H34 0.9500 .
C35 C36 1.358(10) .
C35 H35 0.9500 .
C36 C37 1.384(9) .
C36 H36 0.9500 .
C37 C38 1.501(10) .
C38 C40 1.518(9) .
C38 C39 1.528(10) .
C38 H38 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.392(8) .
C41 C46 1.408(8) .
C41 B1 1.642(10) .
C42 C43 1.387(9) .
C42 H42 0.9500 .
C43 C44 1.379(9) .
C43 H43 0.9500 .
C44 C45 1.371(9) .
C44 H44 0.9500 .
C45 C46 1.391(9) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C52 1.393(9) .
C47 C48 1.420(9) .
C47 B1 1.615(9) .
C48 C49 1.394(9) .
C48 H48 0.9500 .
C49 C50 1.342(11) .
C49 H49 0.9500 .
C50 C51 1.367(11) .
C50 H50 0.9500 .
C51 C52 1.385(10) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.368(9) .
C53 C58 1.392(9) .
C53 B1 1.685(9) .
C54 C55 1.372(9) .
C54 H54 0.9500 .
C55 C56 1.382(11) .
C55 H55 0.9500 .
C56 C57 1.365(10) .
C56 H56 0.9500 .
C57 C58 1.414(9) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C64 1.387(9) .
C59 C60 1.407(9) .
C59 B1 1.648(10) .
C60 C61 1.375(10) .
C60 H60 0.9500 .
C61 C62 1.365(10) .
C61 H61 0.9500 .
C62 C63 1.381(9) .
C62 H62 0.9500 .
C63 C64 1.384(9) .
C63 H63 0.9500 .
C64 H64 0.9500 .
N1 Lu1 2.263(5) .
N2 Lu1 2.275(5) .
O1 Lu1 2.243(5) .
O2 Lu1 2.254(4) .
Lu1 Lu1 3.5263(6) 2_655
Lu1 H1 2.01(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.011 0.000 797 217 ' '
2 0.097 0.928 0.601 8 1 ' '
3 0.903 0.072 0.399 8 1 ' '
