#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/69/7036996.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_7036996
loop_
_publ_author_name
'Feng, Zhijun'
'Wei, Yun'
'Zhou, Shuangliu'
'Zhang, Guangchao'
'Zhu, Xiancui'
'Guo, Liping'
'Wang, Shaowu'
'Mu, Xiaolong'
_publ_section_title
;
 Reactivity of functionalized indoles with rare-earth metal amides.
 Synthesis, characterization and catalytic activity of rare-earth metal
 complexes incorporating indolyl ligands.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20502
_journal_page_last               20513
_journal_paper_doi               10.1039/c5dt03214h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C63 H69 N6 Y'
_chemical_formula_weight         999.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-30 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.6067(12)
_cell_length_b                   18.6067(12)
_cell_length_c                   36.828(2)
_cell_measurement_reflns_used    5151
_cell_measurement_temperature    293(2)
_cell_volume                     11042.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            32154
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_correction_T_min  0.8932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         5696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0535
_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)+(0.0600P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                2521
_reflns_number_total             5696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03214h2.cif
_cod_data_source_block           131203a_0m
_cod_depositor_comments
'Adding full bibliography for 7036992--7037001.cif.'
_cod_original_sg_symbol_H-M      r-3
_cod_database_code               7036996
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'
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
C1 C 0.15257(17) 0.52839(17) -0.02948(7) 0.0630(7) Uani 1 1 d .
C2 C 0.09798(19) 0.46187(19) -0.05079(8) 0.0818(9) Uani 1 1 d .
H2 H 0.0403 0.4340 -0.0497 0.098 Uiso 1 1 calc R
C3 C 0.1469(2) 0.44521(18) -0.07414(7) 0.0767(8) Uani 1 1 d .
C4 C 0.1314(3) 0.3852(2) -0.10016(9) 0.1054(11) Uani 1 1 d .
H4 H 0.0771 0.3458 -0.1061 0.127 Uiso 1 1 calc R
C5 C 0.1965(3) 0.3843(3) -0.11716(9) 0.1154(13) Uani 1 1 d .
H5 H 0.1859 0.3431 -0.1341 0.138 Uiso 1 1 calc R
C6 C 0.2775(3) 0.4434(3) -0.10959(9) 0.1055(12) Uani 1 1 d .
H6 H 0.3203 0.4418 -0.1219 0.127 Uiso 1 1 calc R
C7 C 0.2966(2) 0.5048(2) -0.08433(8) 0.0908(10) Uani 1 1 d .
H7 H 0.3514 0.5445 -0.0794 0.109 Uiso 1 1 calc R
C8 C 0.23097(19) 0.50553(18) -0.06636(7) 0.0696(8) Uani 1 1 d .
C9 C 0.13083(18) 0.56320(17) 0.00079(7) 0.0681(7) Uani 1 1 d .
H9 H 0.0756 0.5462 0.0057 0.082 Uiso 1 1 calc R
C10 C 0.16033(15) 0.64641(16) 0.05204(6) 0.0584(7) Uani 1 1 d .
C11 C 0.14114(16) 0.60106(16) 0.08479(7) 0.0624(7) Uani 1 1 d .
C12 C 0.10988(17) 0.6259(2) 0.11315(7) 0.0762(8) Uani 1 1 d .
H12 H 0.0971 0.5966 0.1349 0.091 Uiso 1 1 calc R
C13 C 0.09708(18) 0.6917(2) 0.11050(8) 0.0817(9) Uani 1 1 d .
H13 H 0.0765 0.7073 0.1302 0.098 Uiso 1 1 calc R
C14 C 0.11508(18) 0.73481(19) 0.07825(8) 0.0797(8) Uani 1 1 d .
H14 H 0.1058 0.7794 0.0763 0.096 Uiso 1 1 calc R
C15 C 0.14681(16) 0.71359(17) 0.04839(7) 0.0657(7) Uani 1 1 d .
C16 C 0.1518(2) 0.52676(19) 0.08929(8) 0.0808(9) Uani 1 1 d .
H16 H 0.1801 0.5226 0.0676 0.097 Uiso 1 1 calc R
C17 C 0.0676(3) 0.4467(2) 0.09217(13) 0.1454(16) Uani 1 1 d .
H17A H 0.0396 0.4484 0.1138 0.218 Uiso 1 1 calc R
H17B H 0.0760 0.3999 0.0932 0.218 Uiso 1 1 calc R
H17C H 0.0345 0.4417 0.0713 0.218 Uiso 1 1 calc R
C18 C 0.2032(3) 0.5331(3) 0.12171(10) 0.1327(15) Uani 1 1 d .
H18A H 0.2068 0.4835 0.1237 0.199 Uiso 1 1 calc R
H18B H 0.1779 0.5397 0.1432 0.199 Uiso 1 1 calc R
H18C H 0.2579 0.5802 0.1190 0.199 Uiso 1 1 calc R
C19 C 0.16113(18) 0.75951(18) 0.01284(8) 0.0775(8) Uani 1 1 d .
H19 H 0.1977 0.7475 -0.0019 0.093 Uiso 1 1 calc R
C20 C 0.0806(2) 0.7287(2) -0.00838(9) 0.1206(13) Uani 1 1 d .
H20A H 0.0559 0.6702 -0.0127 0.181 Uiso 1 1 calc R
H20B H 0.0922 0.7574 -0.0312 0.181 Uiso 1 1 calc R
H20C H 0.0430 0.7392 0.0054 0.181 Uiso 1 1 calc R
C21 C 0.2029(2) 0.8526(2) 0.01667(10) 0.1118(12) Uani 1 1 d .
H21A H 0.1648 0.8672 0.0273 0.168 Uiso 1 1 calc R
H21B H 0.2197 0.8779 -0.0068 0.168 Uiso 1 1 calc R
H21C H 0.2508 0.8719 0.0320 0.168 Uiso 1 1 calc R
N1 N 0.23390(14) 0.55617(13) -0.03861(5) 0.0635(6) Uani 1 1 d .
N2 N 0.19251(13) 0.62129(13) 0.02206(5) 0.0585(5) Uani 1 1 d .
Y1 Y 0.3333 0.6667 -0.003149(12) 0.0742(2) Uani 1 3 d S
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'
Y Y -2.7962 3.5667 '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 C1 C2 112.0(2) . .
N1 C1 C9 121.5(2) . .
C2 C1 C9 126.3(3) . .
C1 C2 C3 106.2(3) . .
C1 C2 H2 126.9 . .
C3 C2 H2 126.9 . .
C4 C3 C2 135.0(3) . .
C4 C3 C8 118.5(3) . .
C2 C3 C8 106.4(3) . .
C5 C4 C3 119.6(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 121.2(3) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C7 C6 C5 121.7(3) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C6 C7 C8 117.7(3) . .
C6 C7 H7 121.1 . .
C8 C7 H7 121.1 . .
N1 C8 C7 128.7(3) . .
N1 C8 C3 110.0(3) . .
C7 C8 C3 121.2(3) . .
N2 C9 C1 119.0(2) . .
N2 C9 H9 120.5 . .
C1 C9 H9 120.5 . .
C15 C10 C11 120.7(2) . .
C15 C10 N2 120.4(2) . .
C11 C10 N2 118.9(2) . .
C12 C11 C10 117.9(3) . .
C12 C11 C16 119.8(2) . .
C10 C11 C16 122.3(2) . .
C13 C12 C11 122.6(3) . .
C13 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
C12 C13 C14 118.9(3) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
C13 C14 C15 121.9(3) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C14 C15 C10 117.9(3) . .
C14 C15 C19 120.2(3) . .
C10 C15 C19 121.9(2) . .
C18 C16 C11 112.9(3) . .
C18 C16 C17 108.9(3) . .
C11 C16 C17 111.1(3) . .
C18 C16 H16 107.9 . .
C11 C16 H16 107.9 . .
C17 C16 H16 107.9 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C21 C19 C15 114.3(3) . .
C21 C19 C20 108.9(3) . .
C15 C19 C20 111.6(2) . .
C21 C19 H19 107.2 . .
C15 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 . .
C8 N1 C1 105.4(2) . .
C8 N1 Y1 139.12(19) . .
C1 N1 Y1 115.41(16) . .
C9 N2 C10 112.1(2) . .
C9 N2 Y1 112.32(16) . .
C10 N2 Y1 135.37(16) . .
N1 Y1 N1 92.24(7) 3_565 .
N1 Y1 N1 92.25(7) 3_565 2_665
N1 Y1 N1 92.24(7) . 2_665
N1 Y1 N2 89.01(6) 3_565 .
N1 Y1 N2 71.19(7) . .
N1 Y1 N2 163.42(7) 2_665 .
N1 Y1 N2 71.19(7) 3_565 3_565
N1 Y1 N2 163.43(7) . 3_565
N1 Y1 N2 89.01(6) 2_665 3_565
N2 Y1 N2 107.00(5) . 3_565
N1 Y1 N2 163.43(7) 3_565 2_665
N1 Y1 N2 89.01(6) . 2_665
N1 Y1 N2 71.19(7) 2_665 2_665
N2 Y1 N2 107.00(5) . 2_665
N2 Y1 N2 107.00(5) 3_565 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.374(3) .
C1 C2 1.386(4) .
C1 C9 1.445(3) .
C2 C3 1.395(4) .
C2 H2 0.9300 .
C3 C4 1.387(4) .
C3 C8 1.425(4) .
C4 C5 1.372(5) .
C4 H4 0.9300 .
C5 C6 1.378(5) .
C5 H5 0.9300 .
C6 C7 1.375(4) .
C6 H6 0.9300 .
C7 C8 1.395(4) .
C7 H7 0.9300 .
C8 N1 1.373(3) .
C9 N2 1.363(3) .
C9 H9 0.9300 .
C10 C15 1.399(4) .
C10 C11 1.412(3) .
C10 N2 1.441(3) .
C11 C12 1.383(3) .
C11 C16 1.501(4) .
C12 C13 1.362(4) .
C12 H12 0.9300 .
C13 C14 1.378(4) .
C13 H13 0.9300 .
C14 C15 1.395(4) .
C14 H14 0.9300 .
C15 C19 1.512(4) .
C16 C18 1.497(4) .
C16 C17 1.534(4) .
C16 H16 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C21 1.509(4) .
C19 C20 1.525(4) .
C19 H19 0.9800 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
N1 Y1 2.356(2) .
N2 Y1 2.496(2) .
Y1 N1 2.356(2) 3_565
Y1 N1 2.356(2) 2_665
Y1 N2 2.496(2) 3_565
Y1 N2 2.496(2) 2_665
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_4
N1 C1 C2 C3 1.3(3) .
C9 C1 C2 C3 -174.3(3) .
C1 C2 C3 C4 175.8(3) .
C1 C2 C3 C8 -1.7(3) .
C2 C3 C4 C5 -176.1(4) .
C8 C3 C4 C5 1.2(5) .
C3 C4 C5 C6 -1.8(6) .
C4 C5 C6 C7 1.1(6) .
C5 C6 C7 C8 0.1(5) .
C6 C7 C8 N1 175.1(3) .
C6 C7 C8 C3 -0.6(4) .
C4 C3 C8 N1 -176.5(3) .
C2 C3 C8 N1 1.5(3) .
C4 C3 C8 C7 0.0(4) .
C2 C3 C8 C7 177.9(3) .
N1 C1 C9 N2 -4.1(4) .
C2 C1 C9 N2 171.2(3) .
C15 C10 C11 C12 -0.9(4) .
N2 C10 C11 C12 -179.6(2) .
C15 C10 C11 C16 177.7(2) .
N2 C10 C11 C16 -1.0(4) .
C10 C11 C12 C13 0.1(4) .
C16 C11 C12 C13 -178.6(3) .
C11 C12 C13 C14 0.7(5) .
C12 C13 C14 C15 -0.7(5) .
C13 C14 C15 C10 -0.1(4) .
C13 C14 C15 C19 176.5(3) .
C11 C10 C15 C14 0.9(4) .
N2 C10 C15 C14 179.6(2) .
C11 C10 C15 C19 -175.7(2) .
N2 C10 C15 C19 3.0(4) .
C12 C11 C16 C18 -54.6(4) .
C10 C11 C16 C18 126.7(3) .
C12 C11 C16 C17 68.1(4) .
C10 C11 C16 C17 -110.6(3) .
C14 C15 C19 C21 45.0(4) .
C10 C15 C19 C21 -138.5(3) .
C14 C15 C19 C20 -79.2(4) .
C10 C15 C19 C20 97.3(3) .
C7 C8 N1 C1 -176.8(3) .
C3 C8 N1 C1 -0.7(3) .
C7 C8 N1 Y1 0.2(5) .
C3 C8 N1 Y1 176.26(19) .
C2 C1 N1 C8 -0.4(3) .
C9 C1 N1 C8 175.5(2) .
C2 C1 N1 Y1 -178.19(17) .
C9 C1 N1 Y1 -2.3(3) .
C1 C9 N2 C10 -177.0(2) .
C1 C9 N2 Y1 7.7(3) .
C15 C10 N2 C9 -90.5(3) .
C11 C10 N2 C9 88.2(3) .
C15 C10 N2 Y1 83.3(3) .
C11 C10 N2 Y1 -98.0(3) .
C8 N1 Y1 N1 99.5(2) 3_565
C1 N1 Y1 N1 -83.8(2) 3_565
C8 N1 Y1 N1 7.1(3) 2_665
C1 N1 Y1 N1 -176.10(17) 2_665
C8 N1 Y1 N2 -172.3(3) .
C1 N1 Y1 N2 4.42(16) .
C8 N1 Y1 N2 101.2(3) 3_565
C1 N1 Y1 N2 -82.0(3) 3_565
C8 N1 Y1 N2 -64.0(3) 2_665
C1 N1 Y1 N2 112.77(17) 2_665
C9 N2 Y1 N1 86.35(17) 3_565
C10 N2 Y1 N1 -87.4(2) 3_565
C9 N2 Y1 N1 -6.35(16) .
C10 N2 Y1 N1 179.8(2) .
C9 N2 Y1 N1 -8.2(3) 2_665
C10 N2 Y1 N1 178.0(2) 2_665
C9 N2 Y1 N2 156.32(16) 3_565
C10 N2 Y1 N2 -17.5(2) 3_565
C9 N2 Y1 N2 -89.27(19) 2_665
C10 N2 Y1 N2 96.93(19) 2_665
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 0.000 0.000 1266 222 ' '
2 -0.333 0.333 0.333 1263 222 ' '
3 0.000 0.000 0.500 7 2 ' '
4 0.333 0.667 0.667 1263 222 ' '
5 0.333 0.667 0.167 7 2 ' '
6 0.667 0.333 0.833 7 2 ' '
