#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:33:56 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/85/4088537.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_4088537
loop_
_publ_author_name
'Li, Tengfei'
'Zhang, Guangchao'
'Guo, Jingjing'
'Wang, Shaowu'
'Leng, Xuebing'
'Chen, Yaofeng'
_publ_section_title
;
 Tris(pyrazolyl)methanide Complexes of Trivalent Rare-Earth Metals
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1565
_journal_paper_doi               10.1021/acs.organomet.6b00166
_journal_volume                  35
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C32 H53 Cl3 Li Lu N6 O4'
_chemical_formula_weight         874.06
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.5731(12)
_cell_length_b                   12.5731(12)
_cell_length_c                   43.468(4)
_cell_measurement_reflns_used    5388
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.65
_cell_volume                     5950.9(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            18902
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.765
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brick-red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
; 
 Flack x determined using 1423 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.008(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0467P)²+1.8107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3059
_reflns_number_total             4113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00166_si_002.cif
_cod_data_source_block           mo_dm14564_0m
_cod_original_cell_volume        5950.9(13)
_cod_database_code               4088537
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.548
_shelx_estimated_absorpt_t_max   0.735
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Lu1 Lu 0.6667 0.3333 -0.05215(3) 0.03276(10) Uani 1 3 d S T P
Cl1 Cl 0.71300(16) 0.18394(15) -0.07984(4) 0.0502(3) Uani 1 1 d . . .
N1 N 0.6348(4) 0.4505(4) -0.01402(11) 0.0342(9) Uani 1 1 d . . .
N2 N 0.6417(4) 0.4268(4) 0.01679(10) 0.0323(9) Uani 1 1 d . . .
C1 C 0.6667 0.3333 0.0277(2) 0.0295(15) Uani 1 3 d S T P
C5 C 0.6229(6) 0.4982(6) 0.06885(13) 0.0494(15) Uani 1 1 d . . .
H5A H 0.6057 0.5600 0.0775 0.074 Uiso 1 1 calc R U .
H5B H 0.5604 0.4164 0.0759 0.074 Uiso 1 1 calc R U .
H5C H 0.7041 0.5149 0.0757 0.074 Uiso 1 1 calc R U .
C2 C 0.6207(5) 0.5030(5) 0.03488(13) 0.0383(12) Uani 1 1 d . . .
C3 C 0.6008(6) 0.5770(5) 0.01544(16) 0.0472(14) Uani 1 1 d . . .
H3A H 0.5848 0.6405 0.0212 0.057 Uiso 1 1 calc R U .
C4 C 0.6083(6) 0.5411(5) -0.01468(14) 0.0431(12) Uani 1 1 d . . .
C6 C 0.5969(8) 0.5945(6) -0.04442(16) 0.0603(18) Uani 1 1 d . . .
H6A H 0.5773 0.6594 -0.0402 0.090 Uiso 1 1 calc R U .
H6B H 0.6747 0.6292 -0.0557 0.090 Uiso 1 1 calc R U .
H6C H 0.5313 0.5300 -0.0568 0.090 Uiso 1 1 calc R U .
O1 O 0.6458(5) 0.1821(5) 0.32044(12) 0.0694(12) Uani 1 1 d . U .
C7 C 0.5975(9) 0.1337(9) 0.3502(3) 0.0767(19) Uani 1 1 d . U .
H7A H 0.5077 0.1013 0.3507 0.092 Uiso 1 1 calc R U .
H7B H 0.6367 0.1985 0.3660 0.092 Uiso 1 1 calc R U .
C8 C 0.6249(9) 0.0346(9) 0.3558(3) 0.095(2) Uani 1 1 d . U .
H8A H 0.6475 0.0337 0.3776 0.114 Uiso 1 1 calc R U .
H8B H 0.5536 -0.0465 0.3505 0.114 Uiso 1 1 calc R U .
C9 C 0.7277(11) 0.0645(10) 0.3356(3) 0.108(3) Uani 1 1 d . U .
H9A H 0.8064 0.1217 0.3457 0.130 Uiso 1 1 calc R U .
H9B H 0.7291 -0.0104 0.3294 0.130 Uiso 1 1 calc R U .
C10 C 0.7069(11) 0.1203(10) 0.3101(3) 0.104(3) Uani 1 1 d . U .
H10A H 0.6560 0.0574 0.2947 0.124 Uiso 1 1 calc R U .
H10B H 0.7860 0.1793 0.3004 0.124 Uiso 1 1 calc R U .
Li1 Li 0.6667 0.3333 0.3063(9) 0.085(3) Uani 1 3 d S TU P
O2 O 0.6667 0.3333 0.2631(3) 0.101(3) Uani 1 3 d DS TU P
C11 C 0.593(3) 0.373(4) 0.2454(5) 0.101(5) Uani 0.3333 1 d D U P
H11A H 0.5833 0.4337 0.2566 0.122 Uiso 0.3333 1 d R U P
H11B H 0.5138 0.3053 0.2406 0.122 Uiso 0.3333 1 d R U P
C12 C 0.664(4) 0.423(4) 0.2163(5) 0.104(5) Uani 0.3333 1 d D U P
H12A H 0.7283 0.5060 0.2196 0.125 Uiso 0.3333 1 d R U P
H12B H 0.6137 0.4200 0.1995 0.125 Uiso 0.3333 1 d R U P
C13 C 0.714(4) 0.337(4) 0.2110(5) 0.105(5) Uani 0.3333 1 d D U P
H13A H 0.7983 0.3847 0.2044 0.126 Uiso 0.3333 1 d R U P
H13B H 0.6683 0.2789 0.1953 0.126 Uiso 0.3333 1 d R U P
C14 C 0.709(4) 0.275(3) 0.2412(6) 0.111(4) Uani 0.3333 1 d D U P
H14A H 0.6536 0.1878 0.2392 0.133 Uiso 0.3333 1 d R U P
H14B H 0.7883 0.2883 0.2471 0.133 Uiso 0.3333 1 d R U P
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
N1 Lu1 N1 76.88(17) 3_665 2_655
N1 Lu1 N1 76.88(17) 3_665 .
N1 Lu1 N1 76.88(17) 2_655 .
N1 Lu1 Cl1 90.12(13) 3_665 .
N1 Lu1 Cl1 91.63(12) 2_655 .
N1 Lu1 Cl1 164.23(12) . .
N1 Lu1 Cl1 91.63(12) 3_665 2_655
N1 Lu1 Cl1 164.23(12) 2_655 2_655
N1 Lu1 Cl1 90.12(13) . 2_655
Cl1 Lu1 Cl1 99.26(6) . 2_655
N1 Lu1 Cl1 164.23(12) 3_665 3_665
N1 Lu1 Cl1 90.12(13) 2_655 3_665
N1 Lu1 Cl1 91.63(12) . 3_665
Cl1 Lu1 Cl1 99.26(6) . 3_665
Cl1 Lu1 Cl1 99.26(6) 2_655 3_665
C4 N1 N2 105.8(4) . .
C4 N1 Lu1 134.7(4) . .
N2 N1 Lu1 119.5(3) . .
C2 N2 N1 110.6(4) . .
C2 N2 C1 125.6(5) . .
N1 N2 C1 123.8(5) . .
N2 C1 N2 109.7(4) 3_665 2_655
N2 C1 N2 109.7(4) 3_665 .
N2 C1 N2 109.7(4) 2_655 .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C2 C3 106.7(5) . .
N2 C2 C5 122.2(5) . .
C3 C2 C5 131.2(5) . .
C2 C3 C4 107.0(5) . .
C2 C3 H3A 126.5 . .
C4 C3 H3A 126.5 . .
N1 C4 C3 109.8(5) . .
N1 C4 C6 121.4(5) . .
C3 C4 C6 128.7(5) . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C10 O1 C7 106.6(7) . .
C10 O1 Li1 127.7(10) . .
C7 O1 Li1 122.6(11) . .
O1 C7 C8 106.4(8) . .
O1 C7 H7A 110.5 . .
C8 C7 H7A 110.5 . .
O1 C7 H7B 110.5 . .
C8 C7 H7B 110.5 . .
H7A C7 H7B 108.6 . .
C9 C8 C7 103.6(9) . .
C9 C8 H8A 111.0 . .
C7 C8 H8A 111.0 . .
C9 C8 H8B 111.0 . .
C7 C8 H8B 111.0 . .
H8A C8 H8B 109.0 . .
C10 C9 C8 104.1(9) . .
C10 C9 H9A 110.9 . .
C8 C9 H9A 110.9 . .
C10 C9 H9B 110.9 . .
C8 C9 H9B 110.9 . .
H9A C9 H9B 109.0 . .
C9 C10 O1 108.3(9) . .
C9 C10 H10A 110.0 . .
O1 C10 H10A 110.0 . .
C9 C10 H10B 110.0 . .
O1 C10 H10B 110.0 . .
H10A C10 H10B 108.4 . .
O2 Li1 O1 109.0(11) . 2_655
O2 Li1 O1 109.0(11) . 3_665
O1 Li1 O1 109.9(11) 2_655 3_665
O2 Li1 O1 109.0(11) . .
O1 Li1 O1 109.9(11) 2_655 .
O1 Li1 O1 109.9(11) 3_665 .
C14 O2 C14 81.8(14) 3_665 2_655
C14 O2 C14 81.8(14) 3_665 .
C14 O2 C14 81.8(14) 2_655 .
C14 O2 C11 37.0(14) 3_665 .
C14 O2 C11 59.4(13) 2_655 .
C14 O2 C11 106.2(9) . .
C14 O2 C11 59.4(13) 3_665 2_655
C14 O2 C11 106.2(9) 2_655 2_655
C14 O2 C11 37.0(14) . 2_655
C11 O2 C11 95.0(12) . 2_655
C14 O2 C11 106.2(9) 3_665 3_665
C14 O2 C11 37.0(14) 2_655 3_665
C14 O2 C11 59.4(13) . 3_665
C11 O2 C11 95.0(12) . 3_665
C11 O2 C11 95.0(12) 2_655 3_665
C14 O2 Li1 130.9(9) 3_665 .
C14 O2 Li1 130.9(9) 2_655 .
C14 O2 Li1 130.9(9) . .
C11 O2 Li1 121.6(9) . .
C11 O2 Li1 121.6(9) 2_655 .
C11 O2 Li1 121.6(9) 3_665 .
C14 C11 O2 70.9(13) 3_665 .
C14 C11 C12 96(3) 3_665 .
O2 C11 C12 103.8(10) . .
C14 C11 C13 76(3) 3_665 2_655
O2 C11 C13 94.0(18) . 2_655
C12 C11 C13 20.3(17) . 2_655
C14 C11 C14 105(3) 3_665 2_655
O2 C11 C14 60.0(9) . 2_655
C12 C11 C14 52.0(17) . 2_655
C13 C11 C14 56.3(15) 2_655 2_655
C14 C11 C12 30(3) 3_665 2_655
O2 C11 C12 82.5(15) . 2_655
C12 C11 C12 66(3) . 2_655
C13 C11 C12 46.8(13) 2_655 2_655
C14 C11 C12 88(2) 2_655 2_655
C14 C11 C13 46(2) 3_665 3_665
O2 C11 C13 83.2(15) . 3_665
C12 C11 C13 50(2) . 3_665
C13 C11 C13 30(2) 2_655 3_665
C14 C11 C13 74(2) 2_655 3_665
C12 C11 C13 17.4(14) 2_655 3_665
C14 C11 C11 88.9(17) 3_665 3_665
O2 C11 C11 42.5(6) . 3_665
C12 C11 C11 63.6(17) . 3_665
C13 C11 C11 60.7(15) 2_655 3_665
C14 C11 C11 19.2(10) 2_655 3_665
C12 C11 C11 79.2(13) 2_655 3_665
C13 C11 C11 67.9(9) 3_665 3_665
C14 C11 C11 30.9(14) 3_665 2_655
O2 C11 C11 42.5(6) . 2_655
C12 C11 C11 91.6(10) . 2_655
C13 C11 C11 72.7(12) 2_655 2_655
C14 C11 C11 77.9(11) 2_655 2_655
C12 C11 C11 41.7(8) 2_655 2_655
C13 C11 C11 48.5(14) 3_665 2_655
C11 C11 C11 59.999(3) 3_665 2_655
C14 C11 H11A 148.7 3_665 .
O2 C11 H11A 111.0 . .
C12 C11 H11A 112.9 . .
C13 C11 H11A 133.1 2_655 .
C14 C11 H11A 102.5 2_655 .
C12 C11 H11A 165.6 2_655 .
C13 C11 H11A 161.4 3_665 .
C11 C11 H11A 113.9 3_665 .
C11 C11 H11A 149.6 2_655 .
C14 C11 H11B 47.2 3_665 .
O2 C11 H11B 111.2 . .
C12 C11 H11B 108.9 . .
C13 C11 H11B 96.9 2_655 .
C14 C11 H11B 148.2 2_655 .
C12 C11 H11B 59.8 2_655 .
C13 C11 H11B 75.0 3_665 .
C11 C11 H11B 135.7 3_665 .
C11 C11 H11B 77.5 2_655 .
H11A C11 H11B 109.0 . .
C13 C12 C14 99(4) 2_655 2_655
C13 C12 C11 101(5) 2_655 .
C14 C12 C11 62.3(14) 2_655 .
C13 C12 C13 26(7) 2_655 .
C14 C12 C13 77(2) 2_655 .
C11 C12 C13 102.1(11) . .
C13 C12 C13 20(5) 2_655 3_665
C14 C12 C13 96(2) 2_655 3_665
C11 C12 C13 82(2) . 3_665
C13 C12 C13 38(2) . 3_665
C13 C12 C12 34(4) 2_655 2_655
C14 C12 C12 95.0(15) 2_655 2_655
C11 C12 C12 69(3) . 2_655
C13 C12 C12 51(2) . 2_655
C13 C12 C12 14.4(15) 3_665 2_655
C13 C12 C12 39(5) 2_655 3_665
C14 C12 C12 65(2) 2_655 3_665
C11 C12 C12 99.8(12) . 3_665
C13 C12 C12 13.1(18) . 3_665
C13 C12 C12 48.9(16) 3_665 3_665
C12 C12 C12 60.000(4) 2_655 3_665
C13 C12 C11 80(4) 2_655 3_665
C14 C12 C11 21.0(18) 2_655 3_665
C11 C12 C11 74.8(12) . 3_665
C13 C12 C11 56.3(15) . 3_665
C13 C12 C11 80.7(17) 3_665 3_665
C12 C12 C11 84.1(10) 2_655 3_665
C12 C12 C11 44.0(9) 3_665 3_665
C13 C12 C14 71(5) 2_655 3_665
C14 C12 C14 72.9(11) 2_655 3_665
C11 C12 C14 30.2(14) . 3_665
C13 C12 C14 77.5(14) . 3_665
C13 C12 C14 52.1(14) 3_665 3_665
C12 C12 C14 39.4(19) 2_655 3_665
C12 C12 C14 79.8(17) 3_665 3_665
C11 C12 C14 74.7(7) 3_665 3_665
C13 C12 H12A 134.7 2_655 .
C14 C12 H12A 68.1 2_655 .
C11 C12 H12A 109.1 . .
C13 C12 H12A 112.3 . .
C13 C12 H12A 150.4 3_665 .
C12 C12 H12A 159.8 2_655 .
C12 C12 H12A 101.5 3_665 .
C11 C12 H12A 76.3 3_665 .
C14 C12 H12A 135.5 3_665 .
C13 C12 H12B 88.3 2_655 .
C14 C12 H12B 171.4 2_655 .
C11 C12 H12B 112.5 . .
C13 C12 H12B 111.4 . .
C13 C12 H12B 90.1 3_665 .
C12 C12 H12B 89.1 2_655 .
C12 C12 H12B 123.5 3_665 .
C11 C12 H12B 167.5 3_665 .
C14 C12 H12B 106.2 3_665 .
H12A C12 H12B 109.3 . .
C12 C13 C13 148(8) 3_665 2_655
C12 C13 C13 138(10) 3_665 3_665
C13 C13 C13 60.002(16) 2_655 3_665
C12 C13 C12 133(6) 3_665 .
C13 C13 C12 16(3) 2_655 .
C13 C13 C12 73(4) 3_665 .
C12 C13 C14 57(3) 3_665 .
C13 C13 C14 112.9(18) 2_655 .
C13 C13 C14 86(4) 3_665 .
C12 C13 C14 108.3(7) . .
C12 C13 C11 58(4) 3_665 3_665
C13 C13 C11 91(3) 2_655 3_665
C13 C13 C11 115.8(9) 3_665 3_665
C12 C13 C11 76.9(19) . 3_665
C14 C13 C11 52.9(15) . 3_665
C12 C13 C12 126(6) 3_665 2_655
C13 C13 C12 69(4) 2_655 2_655
C13 C13 C12 12(3) 3_665 2_655
C12 C13 C12 80.3(17) . 2_655
C14 C13 C12 74(2) . 2_655
C11 C13 C12 109.3(12) 3_665 2_655
C12 C13 C11 82(4) 3_665 2_655
C13 C13 C11 96(3) 2_655 2_655
C13 C13 C11 59(3) 3_665 2_655
C12 C13 C11 98.0(11) . 2_655
C14 C13 C11 26.3(13) . 2_655
C11 C13 C11 70.9(9) 3_665 2_655
C12 C13 C11 47.7(13) 2_655 2_655
C12 C13 C14 89(5) 3_665 2_655
C13 C13 C14 60(2) 2_655 2_655
C13 C13 C14 97(2) 3_665 2_655
C12 C13 C14 46.0(15) . 2_655
C14 C13 C14 71.5(12) . 2_655
C11 C13 C14 31.1(13) 3_665 2_655
C12 C13 C14 95.8(19) 2_655 2_655
C11 C13 C14 77.1(6) 2_655 2_655
C12 C13 H13A 53.1 3_665 .
C13 C13 H13A 118.7 2_655 .
C13 C13 H13A 162.6 3_665 .
C12 C13 H13A 108.9 . .
C14 C13 H13A 109.4 . .
C11 C13 H13A 81.2 3_665 .
C12 C13 H13A 167.7 2_655 .
C11 C13 H13A 135.3 2_655 .
C14 C13 H13A 96.5 2_655 .
C12 C13 H13B 116.8 3_665 .
C13 C13 H13B 95.1 2_655 .
C13 C13 H13B 56.2 3_665 .
C12 C13 H13B 110.3 . .
C14 C13 H13B 111.4 . .
C11 C13 H13B 164.3 3_665 .
C12 C13 H13B 60.0 2_655 .
C11 C13 H13B 94.0 2_655 .
C14 C13 H13B 151.4 2_655 .
H13A C13 H13B 108.4 . .
C11 C14 C12 129(4) 2_655 3_665
C11 C14 O2 72.0(14) 2_655 .
C12 C14 O2 116(2) 3_665 .
C11 C14 C13 108(3) 2_655 .
C12 C14 C13 23(2) 3_665 .
O2 C14 C13 103.6(9) . .
C11 C14 C11 129.8(19) 2_655 3_665
C12 C14 C11 65.7(17) 3_665 3_665
O2 C14 C11 60.6(10) . 3_665
C13 C14 C11 71(2) . 3_665
C11 C14 C13 73(3) 2_655 3_665
C12 C14 C13 57.1(16) 3_665 3_665
O2 C14 C13 93.1(18) . 3_665
C13 C14 C13 35(3) . 3_665
C11 C14 C13 93(2) 3_665 3_665
C11 C14 C12 54(2) 2_655 2_655
C12 C14 C12 76(3) 3_665 2_655
O2 C14 C12 89.1(18) . 2_655
C13 C14 C12 54(3) . 2_655
C11 C14 C12 108(3) 3_665 2_655
C13 C14 C12 19.3(18) 3_665 2_655
C11 C14 H14A 43.3 2_655 .
C12 C14 H14A 117.5 3_665 .
O2 C14 H14A 113.0 . .
C13 C14 H14A 109.6 . .
C11 C14 H14A 173.1 3_665 .
C13 C14 H14A 84.2 3_665 .
C12 C14 H14A 68.6 2_655 .
C11 C14 H14B 138.8 2_655 .
C12 C14 H14B 88.4 3_665 .
O2 C14 H14B 109.9 . .
C13 C14 H14B 111.6 . .
C11 C14 H14B 76.7 3_665 .
C13 C14 H14B 144.8 3_665 .
C12 C14 H14B 159.3 2_655 .
H14A C14 H14B 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 N1 2.380(5) 3_665
Lu1 N1 2.380(5) 2_655
Lu1 N1 2.380(5) .
Lu1 Cl1 2.5320(16) .
Lu1 Cl1 2.5320(16) 2_655
Lu1 Cl1 2.5320(16) 3_665
N1 C4 1.338(7) .
N1 N2 1.384(6) .
N2 C2 1.364(7) .
N2 C1 1.440(5) .
C1 N2 1.440(5) 3_665
C1 N2 1.440(5) 2_655
C5 C2 1.478(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C2 C3 1.369(9) .
C3 C4 1.403(9) .
C3 H3A 0.9500 .
C4 C6 1.497(8) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
O1 C10 1.412(11) .
O1 C7 1.428(12) .
O1 Li1 1.887(14) .
C7 C8 1.471(13) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.448(13) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.403(15) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
Li1 O2 1.88(4) .
Li1 O1 1.887(14) 2_655
Li1 O1 1.887(14) 3_665
O2 C14 1.460(13) 3_665
O2 C14 1.460(13) 2_655
O2 C14 1.460(13) .
O2 C11 1.470(14) .
O2 C11 1.470(14) 2_655
O2 C11 1.470(14) 3_665
C11 C14 0.93(3) 3_665
C11 C12 1.494(14) .
C11 C13 1.72(5) 2_655
C11 C14 1.45(3) 2_655
C11 C12 2.01(5) 2_655
C11 C13 2.00(4) 3_665
C11 C11 2.17(3) 3_665
C11 C11 2.17(3) 2_655
C11 H11A 0.9602 .
C11 H11B 0.9600 .
C12 C13 0.61(5) 2_655
C12 C14 1.29(4) 2_655
C12 C13 1.507(14) .
C12 C13 1.55(7) 3_665
C12 C12 1.97(5) 2_655
C12 C12 1.97(5) 3_665
C12 C11 2.01(5) 3_665
C12 C14 1.84(4) 3_665
C12 H12A 0.9600 .
C12 H12B 0.9598 .
C13 C12 0.61(5) 3_665
C13 C13 1.00(6) 2_655
C13 C13 1.00(6) 3_665
C13 C14 1.513(14) .
C13 C11 1.72(5) 3_665
C13 C12 1.55(7) 2_655
C13 C11 2.00(4) 2_655
C13 C14 1.75(5) 2_655
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C14 C11 0.93(3) 2_655
C14 C12 1.29(4) 3_665
C14 C11 1.45(3) 3_665
C14 C13 1.75(5) 3_665
C14 C12 1.84(4) 2_655
C14 H14A 0.9601 .
C14 H14B 0.9600 .
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
C4 N1 N2 C2 -0.5(6) . .
Lu1 N1 N2 C2 -179.9(3) . .
C4 N1 N2 C1 178.9(4) . .
Lu1 N1 N2 C1 -0.5(6) . .
C2 N2 C1 N2 -120.1(7) . 3_665
N1 N2 C1 N2 60.6(6) . 3_665
C2 N2 C1 N2 119.3(7) . 2_655
N1 N2 C1 N2 -60.0(6) . 2_655
N1 N2 C2 C3 -0.4(6) . .
C1 N2 C2 C3 -179.8(4) . .
N1 N2 C2 C5 -179.8(5) . .
C1 N2 C2 C5 0.8(8) . .
N2 C2 C3 C4 1.1(6) . .
C5 C2 C3 C4 -179.6(6) . .
N2 N1 C4 C3 1.2(6) . .
Lu1 N1 C4 C3 -179.6(4) . .
N2 N1 C4 C6 178.2(6) . .
Lu1 N1 C4 C6 -2.5(9) . .
C2 C3 C4 N1 -1.4(7) . .
C2 C3 C4 C6 -178.2(7) . .
C10 O1 C7 C8 -4.2(11) . .
Li1 O1 C7 C8 -165.6(8) . .
O1 C7 C8 C9 22.7(12) . .
C7 C8 C9 C10 -32.6(11) . .
C8 C9 C10 O1 31.3(11) . .
C7 O1 C10 C9 -17.0(12) . .
Li1 O1 C10 C9 143.2(12) . .
C10 O1 Li1 O2 46.4(10) . .
C7 O1 Li1 O2 -156.3(7) . .
C10 O1 Li1 O1 -73(2) . 2_655
C7 O1 Li1 O1 84.3(12) . 2_655
C10 O1 Li1 O1 165.8(11) . 3_665
C7 O1 Li1 O1 -36.9(18) . 3_665
O1 Li1 O2 C14 -152(2) 2_655 3_665
O1 Li1 O2 C14 -32(2) 3_665 3_665
O1 Li1 O2 C14 88(2) . 3_665
O1 Li1 O2 C14 -32(2) 2_655 2_655
O1 Li1 O2 C14 88(2) 3_665 2_655
O1 Li1 O2 C14 -152(2) . 2_655
O1 Li1 O2 C14 88(2) 2_655 .
O1 Li1 O2 C14 -152(2) 3_665 .
O1 Li1 O2 C14 -32(2) . .
O1 Li1 O2 C11 -107(2) 2_655 .
O1 Li1 O2 C11 13(2) 3_665 .
O1 Li1 O2 C11 133(2) . .
O1 Li1 O2 C11 133(2) 2_655 2_655
O1 Li1 O2 C11 -107(2) 3_665 2_655
O1 Li1 O2 C11 13(2) . 2_655
O1 Li1 O2 C11 13(2) 2_655 3_665
O1 Li1 O2 C11 133(2) 3_665 3_665
O1 Li1 O2 C11 -107(2) . 3_665
C14 O2 C11 C14 121(4) 2_655 3_665
C14 O2 C11 C14 51(2) . 3_665
C11 O2 C11 C14 15(3) 2_655 3_665
C11 O2 C11 C14 110.4(17) 3_665 3_665
Li1 O2 C11 C14 -117(2) . 3_665
C14 O2 C11 C12 -92(3) 3_665 .
C14 O2 C11 C12 29(2) 2_655 .
C14 O2 C11 C12 -41(3) . .
C11 O2 C11 C12 -76.9(18) 2_655 .
C11 O2 C11 C12 19(2) 3_665 .
Li1 O2 C11 C12 151(2) . .
C14 O2 C11 C13 -74(3) 3_665 2_655
C14 O2 C11 C13 46.9(10) 2_655 2_655
C14 O2 C11 C13 -23(2) . 2_655
C11 O2 C11 C13 -58.9(8) 2_655 2_655
C11 O2 C11 C13 36.6(18) 3_665 2_655
Li1 O2 C11 C13 168.8(12) . 2_655
C14 O2 C11 C14 -121(4) 3_665 2_655
C14 O2 C11 C14 -69.9(17) . 2_655
C11 O2 C11 C14 -105.9(10) 2_655 2_655
C11 O2 C11 C14 -10(2) 3_665 2_655
Li1 O2 C11 C14 121.9(14) . 2_655
C14 O2 C11 C12 -28(3) 3_665 2_655
C14 O2 C11 C12 92.5(17) 2_655 2_655
C14 O2 C11 C12 22.6(17) . 2_655
C11 O2 C11 C12 -13.4(14) 2_655 2_655
C11 O2 C11 C12 82.1(12) 3_665 2_655
Li1 O2 C11 C12 -145.7(11) . 2_655
C14 O2 C11 C13 -45.8(18) 3_665 3_665
C14 O2 C11 C13 75(2) 2_655 3_665
C14 O2 C11 C13 5.0(18) . 3_665
C11 O2 C11 C13 -31.0(18) 2_655 3_665
C11 O2 C11 C13 64.6(8) 3_665 3_665
Li1 O2 C11 C13 -163.2(12) . 3_665
C14 O2 C11 C11 -110.4(17) 3_665 3_665
C14 O2 C11 C11 10(2) 2_655 3_665
C14 O2 C11 C11 -59.5(15) . 3_665
C11 O2 C11 C11 -95.5(14) 2_655 3_665
Li1 O2 C11 C11 132.2(7) . 3_665
C14 O2 C11 C11 -15(3) 3_665 2_655
C14 O2 C11 C11 105.9(10) 2_655 2_655
C14 O2 C11 C11 36.0(16) . 2_655
C11 O2 C11 C11 95.5(14) 3_665 2_655
Li1 O2 C11 C11 -132.2(7) . 2_655
C14 C11 C12 C13 -9(7) 3_665 2_655
O2 C11 C12 C13 63(7) . 2_655
C14 C11 C12 C13 95(6) 2_655 2_655
C12 C11 C12 C13 -13(5) 2_655 2_655
C13 C11 C12 C13 -6(6) 3_665 2_655
C11 C11 C12 C13 76(6) 3_665 2_655
C11 C11 C12 C13 21(7) 2_655 2_655
C14 C11 C12 C14 -104(2) 3_665 2_655
O2 C11 C12 C14 -32(2) . 2_655
C13 C11 C12 C14 -95(6) 2_655 2_655
C12 C11 C12 C14 -108(3) 2_655 2_655
C13 C11 C12 C14 -101(3) 3_665 2_655
C11 C11 C12 C14 -18.2(17) 3_665 2_655
C11 C11 C12 C14 -73.3(19) 2_655 2_655
C14 C11 C12 C13 -36(3) 3_665 .
O2 C11 C12 C13 36(3) . .
C13 C11 C12 C13 -27(7) 2_655 .
C14 C11 C12 C13 68(3) 2_655 .
C12 C11 C12 C13 -39.6(19) 2_655 .
C13 C11 C12 C13 -32.7(17) 3_665 .
C11 C11 C12 C13 50(2) 3_665 .
C11 C11 C12 C13 -5(3) 2_655 .
C14 C11 C12 C13 -3(2) 3_665 3_665
O2 C11 C12 C13 69(3) . 3_665
C13 C11 C12 C13 6(6) 2_655 3_665
C14 C11 C12 C13 101(3) 2_655 3_665
C12 C11 C12 C13 -6.8(14) 2_655 3_665
C11 C11 C12 C13 82.5(19) 3_665 3_665
C11 C11 C12 C13 27(2) 2_655 3_665
C14 C11 C12 C12 4(2) 3_665 2_655
O2 C11 C12 C12 75(3) . 2_655
C13 C11 C12 C12 13(5) 2_655 2_655
C14 C11 C12 C12 108(2) 2_655 2_655
C13 C11 C12 C12 6.8(14) 3_665 2_655
C11 C11 C12 C12 89.3(13) 3_665 2_655
C11 C11 C12 C12 34(2) 2_655 2_655
C14 C11 C12 C12 -49(3) 3_665 3_665
O2 C11 C12 C12 23(3) . 3_665
C13 C11 C12 C12 -40(5) 2_655 3_665
C14 C11 C12 C12 55(3) 2_655 3_665
C12 C11 C12 C12 -52.7(8) 2_655 3_665
C13 C11 C12 C12 -45.9(18) 3_665 3_665
C11 C11 C12 C12 37(2) 3_665 3_665
C11 C11 C12 C12 -18(3) 2_655 3_665
C14 C11 C12 C11 -85.8(16) 3_665 3_665
O2 C11 C12 C11 -13.9(15) . 3_665
C13 C11 C12 C11 -76(6) 2_655 3_665
C14 C11 C12 C11 18.2(16) 2_655 3_665
C12 C11 C12 C11 -89.3(13) 2_655 3_665
C13 C11 C12 C11 -82.5(19) 3_665 3_665
C11 C11 C12 C11 -55.1(9) 2_655 3_665
O2 C11 C12 C14 71.8(16) . 3_665
C13 C11 C12 C14 9(7) 2_655 3_665
C14 C11 C12 C14 104(2) 2_655 3_665
C12 C11 C12 C14 -4(2) 2_655 3_665
C13 C11 C12 C14 3(2) 3_665 3_665
C11 C11 C12 C14 85.8(16) 3_665 3_665
C11 C11 C12 C14 30.7(14) 2_655 3_665
C13 C12 C13 C12 -172(14) 2_655 3_665
C14 C12 C13 C12 -24(5) 2_655 3_665
C11 C12 C13 C12 -81(5) . 3_665
C13 C12 C13 C12 -141(7) 3_665 3_665
C12 C12 C13 C12 -131(6) 2_655 3_665
C11 C12 C13 C12 -19(5) 3_665 3_665
C14 C12 C13 C12 -99(5) 3_665 3_665
C14 C12 C13 C13 148(9) 2_655 2_655
C11 C12 C13 C13 91(9) . 2_655
C13 C12 C13 C13 31(7) 3_665 2_655
C12 C12 C13 C13 41(8) 2_655 2_655
C12 C12 C13 C13 172(14) 3_665 2_655
C11 C12 C13 C13 153(9) 3_665 2_655
C14 C12 C13 C13 73(9) 3_665 2_655
C13 C12 C13 C13 -31(7) 2_655 3_665
C14 C12 C13 C13 118(2) 2_655 3_665
C11 C12 C13 C13 60(3) . 3_665
C12 C12 C13 C13 9.9(14) 2_655 3_665
C12 C12 C13 C13 141(7) 3_665 3_665
C11 C12 C13 C13 122(2) 3_665 3_665
C14 C12 C13 C13 42.6(18) 3_665 3_665
C13 C12 C13 C14 -110(10) 2_655 .
C14 C12 C13 C14 38(3) 2_655 .
C11 C12 C13 C14 -19(4) . .
C13 C12 C13 C14 -79(4) 3_665 .
C12 C12 C13 C14 -69(3) 2_655 .
C12 C12 C13 C14 62(5) 3_665 .
C11 C12 C13 C14 43(2) 3_665 .
C14 C12 C13 C14 -37(3) 3_665 .
C13 C12 C13 C11 -153(9) 2_655 3_665
C14 C12 C13 C11 -4.8(15) 2_655 3_665
C11 C12 C13 C11 -62(3) . 3_665
C13 C12 C13 C11 -122(2) 3_665 3_665
C12 C12 C13 C11 -112.6(12) 2_655 3_665
C12 C12 C13 C11 19(6) 3_665 3_665
C14 C12 C13 C11 -79.9(10) 3_665 3_665
C13 C12 C13 C12 -41(8) 2_655 2_655
C14 C12 C13 C12 107.8(17) 2_655 2_655
C11 C12 C13 C12 50(3) . 2_655
C13 C12 C13 C12 -9.9(14) 3_665 2_655
C12 C12 C13 C12 131(6) 3_665 2_655
C11 C12 C13 C12 112.6(12) 3_665 2_655
C14 C12 C13 C12 32.8(14) 3_665 2_655
C13 C12 C13 C11 -85(9) 2_655 2_655
C14 C12 C13 C11 63.3(18) 2_655 2_655
C11 C12 C13 C11 6(3) . 2_655
C13 C12 C13 C11 -54(2) 3_665 2_655
C12 C12 C13 C11 -44.5(13) 2_655 2_655
C12 C12 C13 C11 87(5) 3_665 2_655
C11 C12 C13 C11 68.1(10) 3_665 2_655
C14 C12 C13 C11 -11.7(15) 3_665 2_655
C13 C12 C13 C14 -148(9) 2_655 2_655
C11 C12 C13 C14 -57.4(16) . 2_655
C13 C12 C13 C14 -118(2) 3_665 2_655
C12 C12 C13 C14 -107.8(17) 2_655 2_655
C12 C12 C13 C14 24(5) 3_665 2_655
C11 C12 C13 C14 4.8(15) 3_665 2_655
C14 C12 C13 C14 -75.1(12) 3_665 2_655
C14 O2 C14 C11 -48(3) 3_665 2_655
C14 O2 C14 C11 -131(2) 2_655 2_655
C11 O2 C14 C11 -76(2) . 2_655
C11 O2 C14 C11 -163(3) 3_665 2_655
Li1 O2 C14 C11 90(2) . 2_655
C14 O2 C14 C12 77.2(19) 3_665 3_665
C14 O2 C14 C12 -6(3) 2_655 3_665
C11 O2 C14 C12 49(3) . 3_665
C11 O2 C14 C12 126(5) 2_655 3_665
C11 O2 C14 C12 -37(2) 3_665 3_665
Li1 O2 C14 C12 -144(2) . 3_665
C14 O2 C14 C13 56(2) 3_665 .
C14 O2 C14 C13 -27(2) 2_655 .
C11 O2 C14 C13 28(3) . .
C11 O2 C14 C13 104(3) 2_655 .
C11 O2 C14 C13 -58(3) 3_665 .
Li1 O2 C14 C13 -165(2) . .
C14 O2 C14 C11 114.4(13) 3_665 3_665
C14 O2 C14 C11 31.5(19) 2_655 3_665
C11 O2 C14 C11 86.2(15) . 3_665
C11 O2 C14 C11 163(3) 2_655 3_665
Li1 O2 C14 C11 -107.0(15) . 3_665
C14 O2 C14 C13 22.4(13) 3_665 3_665
C14 O2 C14 C13 -60.4(14) 2_655 3_665
C11 O2 C14 C13 -6(2) . 3_665
C11 O2 C14 C13 71(3) 2_655 3_665
C11 O2 C14 C13 -92.0(17) 3_665 3_665
Li1 O2 C14 C13 161.0(13) . 3_665
C14 O2 C14 C12 3.6(17) 3_665 2_655
C14 O2 C14 C12 -79.3(9) 2_655 2_655
C11 O2 C14 C12 -24.6(17) . 2_655
C11 O2 C14 C12 51.9(16) 2_655 2_655
C11 O2 C14 C12 -111(2) 3_665 2_655
Li1 O2 C14 C12 142.2(13) . 2_655
C12 C13 C14 C11 -160(6) 3_665 2_655
C13 C13 C14 C11 54(6) 2_655 2_655
C13 C13 C14 C11 0(5) 3_665 2_655
C12 C13 C14 C11 70(4) . 2_655
C11 C13 C14 C11 127(2) 3_665 2_655
C12 C13 C14 C11 -3(3) 2_655 2_655
C14 C13 C14 C11 98(2) 2_655 2_655
C13 C13 C14 C12 -146(11) 2_655 3_665
C13 C13 C14 C12 160(9) 3_665 3_665
C12 C13 C14 C12 -130(7) . 3_665
C11 C13 C14 C12 -73(6) 3_665 3_665
C12 C13 C14 C12 157(6) 2_655 3_665
C11 C13 C14 C12 160(6) 2_655 3_665
C14 C13 C14 C12 -101(7) 2_655 3_665
C12 C13 C14 O2 125(6) 3_665 .
C13 C13 C14 O2 -21(6) 2_655 .
C13 C13 C14 O2 -75(5) 3_665 .
C12 C13 C14 O2 -5(4) . .
C11 C13 C14 O2 51.8(15) 3_665 .
C12 C13 C14 O2 -79(2) 2_655 .
C11 C13 C14 O2 -75.2(16) 2_655 .
C14 C13 C14 O2 23.3(15) 2_655 .
C12 C13 C14 C11 73(6) 3_665 3_665
C13 C13 C14 C11 -73(6) 2_655 3_665
C13 C13 C14 C11 -127(4) 3_665 3_665
C12 C13 C14 C11 -57(3) . 3_665
C12 C13 C14 C11 -130(2) 2_655 3_665
C11 C13 C14 C11 -127(2) 2_655 3_665
C14 C13 C14 C11 -28.6(14) 2_655 3_665
C12 C13 C14 C13 -160(9) 3_665 3_665
C13 C13 C14 C13 54.7(17) 2_655 3_665
C12 C13 C14 C13 71(3) . 3_665
C11 C13 C14 C13 127(4) 3_665 3_665
C12 C13 C14 C13 -3(4) 2_655 3_665
C11 C13 C14 C13 0(5) 2_655 3_665
C14 C13 C14 C13 99(3) 2_655 3_665
C12 C13 C14 C12 -157(6) 3_665 2_655
C13 C13 C14 C12 58(5) 2_655 2_655
C13 C13 C14 C12 3(4) 3_665 2_655
C12 C13 C14 C12 74(2) . 2_655
C11 C13 C14 C12 130(2) 3_665 2_655
C11 C13 C14 C12 3(3) 2_655 2_655
C14 C13 C14 C12 102(2) 2_655 2_655
