#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:15:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178555 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/63/4066313.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_4066313
loop_
_publ_author_name
'Saliu, Kuburat O.'
'Cheng, Jianhua'
'McDonald, Robert'
'Ferguson, Michael J.'
'Takats, Josef'
_publ_section_title
;
 Reactions of Scorpionate-Anchored Yttrium and Lutetium Dialkyls with
 Terminal Alkynes: From Bimetallic Complexes with Bridging Enynediyl
 Ligands to Monomeric Terminal Dialkynyl Complexes†
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4950
_journal_paper_doi               10.1021/om100393w
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C62 H64 B2 Lu2 N12, C7 H8'
_chemical_formula_sum            'C69 H72 B2 Lu2 N12'
_chemical_formula_weight         1440.95
_chemical_name_systematic
; 
 ? 
;
_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                 98.2330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9163(16)
_cell_length_b                   24.543(2)
_cell_length_c                   13.9309(12)
_cell_measurement_reflns_used    4840
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.878
_cell_measurement_theta_min      2.219
_cell_volume                     6400.9(9)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω 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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24595
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.8113
_exptl_absorpt_correction_T_min  0.3161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6593
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+9.9608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                4978
_reflns_number_total             6593
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om100393w_si_002.cif
_cod_data_source_block           3-Lu
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4066313
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
Lu Lu 0.412106(12) 0.362494(8) 0.220379(14) 0.03339(9) Uani 1 1 d . . .
N11 N 0.2709(3) 0.3862(2) 0.0645(3) 0.0475(12) Uani 1 1 d . . .
N12 N 0.3442(3) 0.3877(2) 0.0728(3) 0.0517(13) Uani 1 1 d . A .
N21 N 0.2627(3) 0.2944(2) 0.1443(3) 0.0455(11) Uani 1 1 d . . .
N22 N 0.3339(3) 0.28460(19) 0.1794(3) 0.0428(11) Uani 1 1 d . A .
N31 N 0.2427(3) 0.3798(2) 0.2380(3) 0.0508(13) Uani 1 1 d . . .
N32 N 0.3085(3) 0.3826(2) 0.2923(3) 0.0528(13) Uani 1 1 d . A .
C1 C 0.4211(5) 0.4507(3) 0.2275(6) 0.027(2) Uani 0.50 1 d PD A -1
C2 C 0.5000 0.4370(3) 0.2500 0.0410(19) Uani 1 2 d S . .
C3 C 0.5482(7) 0.4735(4) 0.2581(7) 0.032(3) Uani 0.50 1 d P . -1
C4 C 0.6037(12) 0.4996(7) 0.2762(12) 0.028(5) Uani 0.50 1 d P B -1
C5 C 0.4935(3) 0.32084(18) 0.3607(3) 0.0290(10) Uani 1 1 d . . .
C6 C 0.4588(3) 0.2997(2) 0.4141(4) 0.0419(13) Uani 1 1 d . . .
C13 C 0.3600(3) 0.4183(3) -0.0018(4) 0.0507(15) Uani 1 1 d . . .
C14 C 0.2973(4) 0.4362(2) -0.0564(4) 0.0512(16) Uani 1 1 d . A .
H14 H 0.2934 0.4582 -0.1130 0.061 Uiso 1 1 calc R . .
C15 C 0.2422(3) 0.4162(2) -0.0133(4) 0.0461(14) Uani 1 1 d . A .
C16 C 0.1642(3) 0.4244(3) -0.0412(5) 0.0604(18) Uani 1 1 d . . .
H16A H 0.1405 0.3889 -0.0508 0.072 Uiso 1 1 calc R A .
H16B H 0.1556 0.4454 -0.1015 0.072 Uiso 1 1 calc R . .
H16C H 0.1451 0.4443 0.0104 0.072 Uiso 1 1 calc R . .
C17 C 0.4347(4) 0.4296(3) -0.0146(5) 0.067(2) Uani 1 1 d . A .
H17A H 0.4600 0.3951 -0.0199 0.080 Uiso 1 1 calc R . .
H17B H 0.4582 0.4501 0.0414 0.080 Uiso 1 1 calc R . .
H17C H 0.4355 0.4510 -0.0738 0.080 Uiso 1 1 calc R . .
C23 C 0.3409(3) 0.2297(2) 0.1794(4) 0.0456(14) Uani 1 1 d . . .
C24 C 0.2763(4) 0.2057(3) 0.1460(4) 0.0544(16) Uani 1 1 d . A .
H24 H 0.2671 0.1677 0.1393 0.065 Uiso 1 1 calc R . .
C25 C 0.2283(3) 0.2467(3) 0.1242(4) 0.0544(16) Uani 1 1 d . A .
C26 C 0.1506(4) 0.2424(4) 0.0820(5) 0.076(2) Uani 1 1 d . . .
H26A H 0.1387 0.2043 0.0663 0.091 Uiso 1 1 calc R A .
H26B H 0.1415 0.2645 0.0228 0.091 Uiso 1 1 calc R . .
H26C H 0.1210 0.2557 0.1293 0.091 Uiso 1 1 calc R . .
C27 C 0.4115(3) 0.2036(2) 0.2092(4) 0.0534(16) Uani 1 1 d . A .
H27A H 0.4358 0.2216 0.2676 0.064 Uiso 1 1 calc R . .
H27B H 0.4407 0.2071 0.1568 0.064 Uiso 1 1 calc R . .
H27C H 0.4047 0.1650 0.2230 0.064 Uiso 1 1 calc R . .
C33 C 0.2999(4) 0.4088(3) 0.3753(4) 0.0539(17) Uani 1 1 d . . .
C34 C 0.2290(4) 0.4219(3) 0.3727(5) 0.0597(18) Uani 1 1 d . A .
H34 H 0.2082 0.4402 0.4219 0.072 Uiso 1 1 calc R . .
C35 C 0.1942(4) 0.4038(3) 0.2867(5) 0.0585(18) Uani 1 1 d . A .
C36 C 0.1160(4) 0.4083(4) 0.2449(6) 0.088(3) Uani 1 1 d . . .
H36A H 0.0903 0.4279 0.2906 0.105 Uiso 1 1 calc R A .
H36B H 0.0957 0.3717 0.2338 0.105 Uiso 1 1 calc R . .
H36C H 0.1113 0.4281 0.1833 0.105 Uiso 1 1 calc R . .
C37 C 0.3615(4) 0.4205(3) 0.4499(4) 0.067(2) Uani 1 1 d . A .
H37A H 0.4003 0.4362 0.4191 0.081 Uiso 1 1 calc R . .
H37B H 0.3780 0.3867 0.4832 0.081 Uiso 1 1 calc R . .
H37C H 0.3472 0.4465 0.4970 0.081 Uiso 1 1 calc R . .
C41 C 0.3840(4) 0.5050(2) 0.2135(8) 0.035(8) Uani 0.50 1 d PG A -1
C42 C 0.3107(4) 0.5068(3) 0.1837(7) 0.042(3) Uani 0.50 1 d PGD A -1
H42 H 0.2845 0.4739 0.1713 0.050 Uiso 0.50 1 calc PR A -1
C43 C 0.2758(4) 0.5567(3) 0.1720(6) 0.055(4) Uani 0.50 1 d PG A -1
H43 H 0.2257 0.5579 0.1517 0.067 Uiso 0.50 1 calc PR A -1
C44 C 0.3142(5) 0.6048(3) 0.1901(7) 0.054(5) Uani 0.50 1 d PG A -1
H44 H 0.2903 0.6389 0.1821 0.064 Uiso 0.50 1 calc PR A -1
C45 C 0.3875(5) 0.6030(2) 0.2199(7) 0.052(4) Uani 0.50 1 d PG A -1
H45 H 0.4137 0.6358 0.2323 0.062 Uiso 0.50 1 calc PR A -1
C46 C 0.4224(4) 0.5531(3) 0.2316(6) 0.044(3) Uani 0.50 1 d PGD A -1
H46 H 0.4725 0.5518 0.2520 0.053 Uiso 0.50 1 calc PR A -1
C51 C 0.6624(4) 0.5362(3) 0.2977(5) 0.029(2) Uani 0.50 1 d PG B -1
C52 C 0.6484(3) 0.5918(3) 0.2906(6) 0.042(4) Uani 0.50 1 d PG B -1
H52 H 0.6009 0.6043 0.2718 0.050 Uiso 0.50 1 calc PR B -1
C53 C 0.7039(5) 0.6290(2) 0.3110(7) 0.051(4) Uani 0.50 1 d PG B -1
H53 H 0.6944 0.6670 0.3062 0.061 Uiso 0.50 1 calc PR B -1
C54 C 0.7734(4) 0.6106(3) 0.3385(7) 0.054(3) Uani 0.50 1 d PG B -1
H54 H 0.8113 0.6361 0.3525 0.065 Uiso 0.50 1 calc PR B -1
C55 C 0.7873(3) 0.5551(3) 0.3456(6) 0.054(3) Uani 0.50 1 d PG B -1
H55 H 0.8348 0.5425 0.3644 0.064 Uiso 0.50 1 calc PR B -1
C56 C 0.7318(4) 0.5179(2) 0.3252(6) 0.044(3) Uani 0.50 1 d PG B -1
H56 H 0.7414 0.4799 0.3301 0.053 Uiso 0.50 1 calc PR B -1
C6A C 0.4140(5) 0.2743(4) 0.4796(6) 0.0585(15) Uiso 0.50 1 d PG A 1
C6B C 0.4415(4) 0.2720(4) 0.5775(7) 0.0585(15) Uiso 0.50 1 d PG A 1
H6B H 0.4870 0.2873 0.5999 0.070 Uiso 0.50 1 calc PR A 1
C6C C 0.4024(5) 0.2473(4) 0.6428(5) 0.0585(15) Uiso 0.50 1 d PG A 1
H6C H 0.4212 0.2457 0.7097 0.070 Uiso 0.50 1 calc PR A 1
C6D C 0.3358(5) 0.2249(4) 0.6100(5) 0.0585(15) Uiso 0.50 1 d PG A 1
H6D H 0.3091 0.2080 0.6546 0.070 Uiso 0.50 1 calc PR A 1
C6E C 0.3083(4) 0.2272(4) 0.5121(6) 0.0585(15) Uiso 0.50 1 d PG A 1
H6E H 0.2628 0.2119 0.4897 0.070 Uiso 0.50 1 calc PR A 1
C6F C 0.3474(5) 0.2519(4) 0.4469(5) 0.0585(15) Uiso 0.50 1 d PG A 1
H6F H 0.3286 0.2534 0.3799 0.070 Uiso 0.50 1 calc PR A 1
C6G C 0.4287(6) 0.2724(4) 0.4909(7) 0.0671(18) Uiso 0.50 1 d PG A 2
C6H C 0.4504(5) 0.2862(4) 0.5874(8) 0.0671(18) Uiso 0.50 1 d PG A 2
H6H H 0.4859 0.3133 0.6035 0.081 Uiso 0.50 1 calc PR A 2
C6I C 0.4201(6) 0.2603(4) 0.6604(6) 0.0671(18) Uiso 0.50 1 d PG A 2
H6I H 0.4349 0.2697 0.7263 0.081 Uiso 0.50 1 calc PR A 2
C6J C 0.3681(5) 0.2206(4) 0.6369(6) 0.0671(18) Uiso 0.50 1 d PG A 2
H6J H 0.3474 0.2029 0.6867 0.081 Uiso 0.50 1 calc PR A 2
C6K C 0.3464(5) 0.2067(3) 0.5404(7) 0.0671(18) Uiso 0.50 1 d PG A 2
H6K H 0.3109 0.1796 0.5243 0.081 Uiso 0.50 1 calc PR A 2
C6L C 0.3767(5) 0.2326(4) 0.4674(5) 0.0671(18) Uiso 0.50 1 d PG A 2
H6L H 0.3619 0.2232 0.4015 0.081 Uiso 0.50 1 calc PR A 2
B B 0.2324(4) 0.3534(3) 0.1373(5) 0.0517(19) Uani 1 1 d . A .
H1B H 0.1802 0.3519 0.1123 0.062 Uiso 1 1 calc R . .
C1S C 0.0033(14) 0.5031(6) -0.0141(9) 0.146(4) Uiso 0.50 1 d PG C -1
C2S C -0.0015(11) 0.4892(6) -0.1115(8) 0.146(4) Uiso 0.50 1 d PGD C -1
H2S H 0.0112 0.5150 -0.1570 0.175 Uiso 0.50 1 calc PR C -1
C3S C -0.0250(9) 0.4376(6) -0.1425(9) 0.146(4) Uiso 0.50 1 d PG C -1
H3S H -0.0283 0.4281 -0.2091 0.175 Uiso 0.50 1 calc PR C -1
C4S C -0.0436(10) 0.3999(5) -0.0760(13) 0.146(4) Uiso 0.50 1 d PG C -1
H4S H -0.0596 0.3647 -0.0971 0.175 Uiso 0.50 1 calc PR C -1
C5S C -0.0388(10) 0.4138(5) 0.0215(12) 0.146(4) Uiso 0.50 1 d PG C -1
H5S H -0.0515 0.3881 0.0669 0.175 Uiso 0.50 1 calc PR C -1
C6S C -0.0153(12) 0.4654(6) 0.0524(8) 0.146(4) Uiso 0.50 1 d PGD C -1
H6S H -0.0120 0.4749 0.1190 0.175 Uiso 0.50 1 calc PR C -1
C7S C 0.0314(14) 0.5579(6) 0.0207(14) 0.146(4) Uiso 0.50 1 d PD C -1
H7SA H -0.0021 0.5863 -0.0063 0.175 Uiso 0.50 1 calc PR C -1
H7SB H 0.0779 0.5641 -0.0006 0.175 Uiso 0.50 1 calc PR C -1
H7SC H 0.0367 0.5591 0.0917 0.175 Uiso 0.50 1 calc PR C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C1 Lu N12 78.9(3) . .
C1 Lu N32 80.6(3) . .
N12 Lu N32 86.19(16) . .
C1 Lu N22 146.5(3) . .
N12 Lu N22 76.32(17) . .
N32 Lu N22 75.62(18) . .
C1 Lu C2 37.5(2) . .
N12 Lu C2 102.85(15) . .
N32 Lu C2 110.62(16) . .
N22 Lu C2 173.71(13) . .
C1 Lu C5 112.1(3) . 2_655
N12 Lu C5 92.83(15) . 2_655
N32 Lu C5 166.77(18) . 2_655
N22 Lu C5 91.32(15) . 2_655
C2 Lu C5 82.48(14) . 2_655
C1 Lu C5 109.5(2) . .
N12 Lu C5 169.09(16) . .
N32 Lu C5 101.89(16) . .
N22 Lu C5 98.41(15) . .
C2 Lu C5 81.33(13) . .
C5 Lu C5 77.62(17) 2_655 .
C1 Lu C3 11.0(3) . 2_655
N12 Lu C3 86.7(3) . 2_655
N32 Lu C3 88.7(3) . 2_655
N22 Lu C3 157.5(3) . 2_655
C2 Lu C3 26.6(3) . 2_655
C5 Lu C3 104.4(3) 2_655 2_655
C5 Lu C3 100.6(3) . 2_655
C15 N11 N12 109.6(5) . .
C15 N11 B 129.1(5) . .
N12 N11 B 121.3(4) . .
C13 N12 N11 106.3(5) . .
C13 N12 Lu 131.9(4) . .
N11 N12 Lu 119.0(3) . .
C25 N21 N22 109.7(5) . .
C25 N21 B 129.3(5) . .
N22 N21 B 120.9(5) . .
C23 N22 N21 105.3(5) . .
C23 N22 Lu 136.5(4) . .
N21 N22 Lu 118.3(3) . .
C35 N31 N32 109.3(5) . .
C35 N31 B 129.6(6) . .
N32 N31 B 121.1(5) . .
C33 N32 N31 106.7(5) . .
C33 N32 Lu 131.7(5) . .
N31 N32 Lu 119.9(3) . .
C41 C1 C2 130.4(6) . .
C41 C1 Lu 147.6(5) . .
C2 C1 Lu 81.8(4) . .
C3 C2 C1 122.3(9) . .
C3 C2 Lu 174.1(5) . .
C1 C2 Lu 60.7(3) . .
C3 C2 Lu 92.8(5) . 2_655
C1 C2 Lu 144.8(5) . 2_655
Lu C2 Lu 84.3(2) . 2_655
C4 C3 C2 165.8(14) . .
C4 C3 Lu 106.0(11) . 2_655
C2 C3 Lu 60.5(5) . 2_655
C3 C4 C51 172.4(16) . .
C6 C5 Lu 167.1(4) . 2_655
C6 C5 Lu 109.5(4) . .
Lu C5 Lu 83.04(13) 2_655 .
C5 C6 C6G 169.5(7) . .
C5 C6 C6A 178.4(7) . .
N12 C13 C14 109.4(6) . .
N12 C13 C17 121.2(5) . .
C14 C13 C17 129.3(5) . .
C15 C14 C13 107.0(5) . .
N11 C15 C14 107.6(5) . .
N11 C15 C16 123.4(5) . .
C14 C15 C16 129.0(5) . .
N22 C23 C24 110.1(6) . .
N22 C23 C27 120.9(5) . .
C24 C23 C27 128.9(6) . .
C25 C24 C23 106.9(6) . .
N21 C25 C24 108.0(6) . .
N21 C25 C26 123.7(7) . .
C24 C25 C26 128.2(7) . .
N32 C33 C34 108.9(6) . .
N32 C33 C37 121.1(6) . .
C34 C33 C37 129.9(5) . .
C35 C34 C33 107.1(5) . .
N31 C35 C34 107.9(6) . .
N31 C35 C36 122.3(7) . .
C34 C35 C36 129.8(6) . .
C42 C41 C46 120.0 . .
C42 C41 C1 119.5(3) . .
C46 C41 C1 120.5(3) . .
C43 C42 C41 120.0 . .
C42 C43 C44 120.0 . .
C45 C44 C43 120.0 . .
C44 C45 C46 120.0 . .
C45 C46 C41 120.0 . .
C52 C51 C56 120.0 . .
C52 C51 C4 118.0(9) . .
C56 C51 C4 122.0(9) . .
C51 C52 C53 120.0 . .
C54 C53 C52 120.0 . .
C53 C54 C55 120.0 . .
C56 C55 C54 120.0 . .
C55 C56 C51 120.0 . .
C6B C6A C6F 120.0 . .
C6B C6A C6 117.3(6) . .
C6F C6A C6 122.7(6) . .
C6A C6B C6C 120.0 . .
C6D C6C C6B 120.0 . .
C6C C6D C6E 120.0 . .
C6F C6E C6D 120.0 . .
C6E C6F C6A 120.0 . .
C6H C6G C6L 120.0 . .
C6H C6G C6 120.6(7) . .
C6L C6G C6 119.4(7) . .
C6G C6H C6I 120.0 . .
C6J C6I C6H 120.0 . .
C6I C6J C6K 120.0 . .
C6J C6K C6L 120.0 . .
C6K C6L C6G 120.0 . .
N31 B N11 111.7(6) . .
N31 B N21 109.7(5) . .
N11 B N21 108.7(5) . .
C2S C1S C6S 120.0 . .
C2S C1S C7S 120.4(3) . .
C6S C1S C7S 119.6(3) . .
C3S C2S C1S 120.0 . .
C2S C3S C4S 120.0 . .
C5S C4S C3S 120.0 . .
C6S C5S C4S 120.0 . .
C5S C6S C1S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu C1 2.172(7) .
Lu N12 2.345(5) .
Lu N32 2.378(5) .
Lu N22 2.435(5) .
Lu C2 2.467(5) .
Lu C5 2.468(5) 2_655
Lu C5 2.524(5) .
Lu C3 2.830(10) 2_655
N11 C15 1.358(7) .
N11 N12 1.376(6) .
N11 B 1.554(8) .
N12 C13 1.351(7) .
N21 C25 1.350(8) .
N21 N22 1.386(6) .
N21 B 1.556(8) .
N22 C23 1.354(7) .
N31 C35 1.353(7) .
N31 N32 1.361(7) .
N31 B 1.532(9) .
N32 C33 1.352(7) .
C1 C41 1.505(4) .
C1 C2 1.518(8) .
C2 C3 1.271(12) .
C2 Lu 2.467(5) 2_655
C3 C4 1.23(3) .
C3 Lu 2.830(10) 2_655
C4 C51 1.43(2) .
C5 C6 1.181(7) .
C5 Lu 2.468(5) 2_655
C6 C6G 1.447(9) .
C6 C6A 1.469(8) .
C13 C14 1.385(8) .
C13 C17 1.474(9) .
C14 C15 1.366(9) .
C15 C16 1.485(8) .
C23 C24 1.376(8) .
C23 C27 1.486(8) .
C24 C25 1.360(9) .
C25 C26 1.507(9) .
C33 C34 1.376(9) .
C33 C37 1.475(9) .
C34 C35 1.356(10) .
C35 C36 1.514(10) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C6A C6B 1.3900 .
C6A C6F 1.3900 .
C6B C6C 1.3900 .
C6C C6D 1.3900 .
C6D C6E 1.3900 .
C6E C6F 1.3900 .
C6G C6H 1.3900 .
C6G C6L 1.3900 .
C6H C6I 1.3900 .
C6I C6J 1.3900 .
C6J C6K 1.3900 .
C6K C6L 1.3900 .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C7S 1.501(4) .
C2S C3S 1.3900 .
C3S C4S 1.3900 .
C4S C5S 1.3900 .
C5S C6S 1.3900 .
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
C15 N11 N12 C13 -0.9(7) . .
B N11 N12 C13 178.8(6) . .
C15 N11 N12 Lu 162.6(4) . .
B N11 N12 Lu -17.7(7) . .
C1 Lu N12 C13 55.3(6) . .
N32 Lu N12 C13 136.6(6) . .
N22 Lu N12 C13 -147.3(6) . .
C2 Lu N12 C13 26.3(6) . .
C5 Lu N12 C13 -56.7(6) 2_655 .
C5 Lu N12 C13 -85.3(11) . .
C3 Lu N12 C13 47.6(6) 2_655 .
C1 Lu N12 N11 -103.1(5) . .
N32 Lu N12 N11 -21.9(4) . .
N22 Lu N12 N11 54.2(4) . .
C2 Lu N12 N11 -132.2(4) . .
C5 Lu N12 N11 144.9(4) 2_655 .
C5 Lu N12 N11 116.3(8) . .
C3 Lu N12 N11 -110.8(5) 2_655 .
C25 N21 N22 C23 0.2(5) . .
B N21 N22 C23 177.5(5) . .
C25 N21 N22 Lu 178.9(3) . .
B N21 N22 Lu -3.8(6) . .
C1 Lu N22 C23 178.5(6) . .
N12 Lu N22 C23 135.2(5) . .
N32 Lu N22 C23 -135.3(5) . .
C2 Lu N22 C23 52.1(14) . .
C5 Lu N22 C23 42.6(5) 2_655 .
C5 Lu N22 C23 -35.1(5) . .
C3 Lu N22 C23 177.5(6) 2_655 .
C1 Lu N22 N21 0.2(6) . .
N12 Lu N22 N21 -43.0(3) . .
N32 Lu N22 N21 46.5(3) . .
C2 Lu N22 N21 -126.2(11) . .
C5 Lu N22 N21 -135.6(3) 2_655 .
C5 Lu N22 N21 146.7(3) . .
C3 Lu N22 N21 -0.8(7) 2_655 .
C35 N31 N32 C33 0.0(7) . .
B N31 N32 C33 178.8(5) . .
C35 N31 N32 Lu -166.9(4) . .
B N31 N32 Lu 11.9(7) . .
C1 Lu N32 C33 -58.4(6) . .
N12 Lu N32 C33 -137.8(5) . .
N22 Lu N32 C33 145.4(5) . .
C2 Lu N32 C33 -35.5(6) . .
C5 Lu N32 C33 136.1(7) 2_655 .
C5 Lu N32 C33 49.6(5) . .
C3 Lu N32 C33 -51.0(6) 2_655 .
C1 Lu N32 N31 104.7(5) . .
N12 Lu N32 N31 25.4(4) . .
N22 Lu N32 N31 -51.5(4) . .
C2 Lu N32 N31 127.7(4) . .
C5 Lu N32 N31 -60.8(9) 2_655 .
C5 Lu N32 N31 -147.2(4) . .
C3 Lu N32 N31 112.2(5) 2_655 .
N12 Lu C1 C41 45.3(12) . .
N32 Lu C1 C41 -42.7(12) . .
N22 Lu C1 C41 2.5(15) . .
C2 Lu C1 C41 174.2(15) . .
C5 Lu C1 C41 133.8(12) 2_655 .
C5 Lu C1 C41 -142.1(12) . .
C3 Lu C1 C41 -180(3) 2_655 .
N12 Lu C1 C2 -128.9(3) . .
N32 Lu C1 C2 143.1(3) . .
N22 Lu C1 C2 -171.68(19) . .
C5 Lu C1 C2 -40.4(4) 2_655 .
C5 Lu C1 C2 43.8(4) . .
C3 Lu C1 C2 6.3(15) 2_655 .
C41 C1 C2 C3 -1.8(13) . .
Lu C1 C2 C3 174.1(5) . .
C41 C1 C2 Lu -175.9(10) . .
C41 C1 C2 Lu 179.8(6) . 2_655
Lu C1 C2 Lu -4.3(7) . 2_655
C1 Lu C2 C3 -122(6) . .
N12 Lu C2 C3 -70(6) . .
N32 Lu C2 C3 -161(6) . .
N22 Lu C2 C3 11(6) . .
C5 Lu C2 C3 21(6) 2_655 .
C5 Lu C2 C3 99(6) . .
C3 Lu C2 C3 -125(6) 2_655 .
N12 Lu C2 C1 51.5(4) . .
N32 Lu C2 C1 -39.2(4) . .
N22 Lu C2 C1 133.2(13) . .
C5 Lu C2 C1 142.7(4) 2_655 .
C5 Lu C2 C1 -138.7(4) . .
C3 Lu C2 C1 -2.7(6) 2_655 .
C1 Lu C2 Lu 177.5(4) . 2_655
N12 Lu C2 Lu -130.93(12) . 2_655
N32 Lu C2 Lu 138.32(12) . 2_655
N22 Lu C2 Lu -49.3(12) . 2_655
C5 Lu C2 Lu -39.74(10) 2_655 2_655
C5 Lu C2 Lu 38.81(11) . 2_655
C3 Lu C2 Lu 174.9(4) 2_655 2_655
C1 C2 C3 C4 161(5) . .
Lu C2 C3 C4 -80(8) . .
Lu C2 C3 C4 -20(5) 2_655 .
C1 C2 C3 Lu -179.0(5) . 2_655
Lu C2 C3 Lu -60(6) . 2_655
C2 C3 C4 C51 -150(8) . .
Lu C3 C4 C51 -168(11) 2_655 .
C1 Lu C5 C6 112.9(5) . .
N12 Lu C5 C6 -108.5(9) . .
N32 Lu C5 C6 28.7(4) . .
N22 Lu C5 C6 -48.3(4) . .
C2 Lu C5 C6 138.1(4) . .
C5 Lu C5 C6 -137.8(3) 2_655 .
C3 Lu C5 C6 119.6(4) 2_655 .
C1 Lu C5 Lu -64.1(3) . 2_655
N12 Lu C5 Lu 74.5(9) . 2_655
N32 Lu C5 Lu -148.28(16) . 2_655
N22 Lu C5 Lu 134.75(13) . 2_655
C2 Lu C5 Lu -38.90(11) . 2_655
C5 Lu C5 Lu 45.24(18) 2_655 2_655
C3 Lu C5 Lu -57.4(3) 2_655 2_655
Lu C5 C6 C6G -6(5) 2_655 .
Lu C5 C6 C6G -173(4) . .
Lu C5 C6 C6A 144(25) 2_655 .
Lu C5 C6 C6A -23(26) . .
N11 N12 C13 C14 0.3(7) . .
Lu N12 C13 C14 -160.2(4) . .
N11 N12 C13 C17 178.8(6) . .
Lu N12 C13 C17 18.3(9) . .
N12 C13 C14 C15 0.5(7) . .
C17 C13 C14 C15 -177.9(7) . .
N12 N11 C15 C14 1.2(7) . .
B N11 C15 C14 -178.5(6) . .
N12 N11 C15 C16 -178.2(5) . .
B N11 C15 C16 2.1(10) . .
C13 C14 C15 N11 -1.0(7) . .
C13 C14 C15 C16 178.4(6) . .
N21 N22 C23 C24 -0.3(6) . .
Lu N22 C23 C24 -178.8(4) . .
N21 N22 C23 C27 177.6(5) . .
Lu N22 C23 C27 -0.8(8) . .
N22 C23 C24 C25 0.4(7) . .
C27 C23 C24 C25 -177.3(5) . .
N22 N21 C25 C24 0.0(6) . .
B N21 C25 C24 -176.9(5) . .
N22 N21 C25 C26 -178.2(5) . .
B N21 C25 C26 4.9(9) . .
C23 C24 C25 N21 -0.3(6) . .
C23 C24 C25 C26 177.8(6) . .
N31 N32 C33 C34 0.2(7) . .
Lu N32 C33 C34 165.0(4) . .
N31 N32 C33 C37 -178.0(6) . .
Lu N32 C33 C37 -13.2(9) . .
N32 C33 C34 C35 -0.4(7) . .
C37 C33 C34 C35 177.6(7) . .
N32 N31 C35 C34 -0.3(7) . .
B N31 C35 C34 -178.9(6) . .
N32 N31 C35 C36 178.9(6) . .
B N31 C35 C36 0.2(10) . .
C33 C34 C35 N31 0.4(7) . .
C33 C34 C35 C36 -178.6(7) . .
C2 C1 C41 C42 173.6(6) . .
Lu C1 C41 C42 1.2(16) . .
C2 C1 C41 C46 -7.4(13) . .
Lu C1 C41 C46 -179.8(8) . .
C46 C41 C42 C43 0.0 . .
C1 C41 C42 C43 179.0(10) . .
C41 C42 C43 C44 0.0 . .
C42 C43 C44 C45 0.0 . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C41 0.0 . .
C42 C41 C46 C45 0.0 . .
C1 C41 C46 C45 -179.0(10) . .
C3 C4 C51 C52 -12(11) . .
C3 C4 C51 C56 168(10) . .
C56 C51 C52 C53 0.0 . .
C4 C51 C52 C53 179.9(9) . .
C51 C52 C53 C54 0.0 . .
C52 C53 C54 C55 0.0 . .
C53 C54 C55 C56 0.0 . .
C54 C55 C56 C51 0.0 . .
C52 C51 C56 C55 0.0 . .
C4 C51 C56 C55 -179.9(9) . .
C5 C6 C6A C6B -128(26) . .
C6G C6 C6A C6B 26(3) . .
C5 C6 C6A C6F 54(26) . .
C6G C6 C6A C6F -153(4) . .
C6F C6A C6B C6C 0.0 . .
C6 C6A C6B C6C -178.5(9) . .
C6A C6B C6C C6D 0.0 . .
C6B C6C C6D C6E 0.0 . .
C6C C6D C6E C6F 0.0 . .
C6D C6E C6F C6A 0.0 . .
C6B C6A C6F C6E 0.0 . .
C6 C6A C6F C6E 178.4(9) . .
C5 C6 C6G C6H 44(4) . .
C6A C6 C6G C6H -132(4) . .
C5 C6 C6G C6L -137(3) . .
C6A C6 C6G C6L 47(3) . .
C6L C6G C6H C6I 0.0 . .
C6 C6G C6H C6I 178.9(9) . .
C6G C6H C6I C6J 0.0 . .
C6H C6I C6J C6K 0.0 . .
C6I C6J C6K C6L 0.0 . .
C6J C6K C6L C6G 0.0 . .
C6H C6G C6L C6K 0.0 . .
C6 C6G C6L C6K -178.9(9) . .
C35 N31 B N11 113.1(7) . .
N32 N31 B N11 -65.4(7) . .
C35 N31 B N21 -126.3(6) . .
N32 N31 B N21 55.2(7) . .
C15 N11 B N31 -110.6(7) . .
N12 N11 B N31 69.8(7) . .
C15 N11 B N21 128.2(6) . .
N12 N11 B N21 -51.4(8) . .
C25 N21 B N31 117.5(6) . .
N22 N21 B N31 -59.2(6) . .
C25 N21 B N11 -120.1(6) . .
N22 N21 B N11 63.2(6) . .
C6S C1S C2S C3S 0.0 . .
C7S C1S C2S C3S 178(2) . .
C1S C2S C3S C4S 0.0 . .
C2S C3S C4S C5S 0.0 . .
C3S C4S C5S C6S 0.0 . .
C4S C5S C6S C1S 0.0 . .
C2S C1S C6S C5S 0.0 . .
C7S C1S C6S C5S -178(2) . .
