#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:49:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178583 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/94/4069439.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_4069439
loop_
_publ_author_name
'Zhu, Xiancui'
'Fan, Jiaxi'
'Wu, Yunjun'
'Wang, Shaowu'
'Zhang, Lijun'
'Yang, Gaosheng'
'Wei, Yun'
'Yin, Chengwei'
'Zhu, Hong'
'Wu, Shihong'
'Zhang, Hongtao'
_publ_section_title
;
 Synthesis, Characterization, Selective Catalytic Activity, and Reactivity
 of Rare Earth Metal Amides with Different Metal−Nitrogen Bonds
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3882
_journal_paper_doi               10.1021/om900191j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C36 H45 N3 O3'
_chemical_formula_weight         567.75
_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                95.2830(10)
_cell_angle_beta                 95.2780(10)
_cell_angle_gamma                95.2710(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5136(10)
_cell_length_b                   11.5146(10)
_cell_length_c                   11.5136(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1505.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13048
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.005(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          3.996
_refine_ls_shift/su_mean         0.113
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1482P)²+0.8643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.2954
_reflns_number_gt                3902
_reflns_number_total             6708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900191j_si_003.cif
_cod_data_source_block           t_(12)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069439
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
C7 C 0.7501(2) 0.4148(2) 0.0850(2) 0.0428(6) Uani 1 1 d .
C8 C 0.8467(3) 0.4944(3) 0.0834(3) 0.0552(8) Uani 1 1 d .
H8 H 0.9119 0.4946 0.1375 0.066 Uiso 1 1 calc R
C6 C 0.6532(3) 0.4170(3) 0.0058(3) 0.0554(8) Uani 1 1 d .
H6 H 0.5877 0.3634 0.0061 0.067 Uiso 1 1 calc R
C5 C 0.6542(3) 0.4993(3) -0.0738(3) 0.0655(9) Uani 1 1 d .
H5 H 0.5880 0.5013 -0.1261 0.079 Uiso 1 1 calc R
C4 C 0.7499(4) 0.5783(3) -0.0784(3) 0.0668(10) Uani 1 1 d .
C9 C 0.8457(3) 0.5738(3) 0.0006(3) 0.0662(10) Uani 1 1 d .
H9 H 0.9120 0.6259 -0.0017 0.079 Uiso 1 1 calc R
C2 C 0.7483(7) 0.6683(4) -0.1678(4) 0.128(3) Uani 1 1 d .
H2 H 0.6637 0.6706 -0.1656 0.154 Uiso 1 1 calc R
C1 C 0.7310(7) 0.6218(5) -0.2848(4) 0.138(3) Uani 1 1 d .
H1A H 0.7283 0.6844 -0.3342 0.208 Uiso 1 1 calc R
H1B H 0.6583 0.5722 -0.2983 0.208 Uiso 1 1 calc R
H1C H 0.7944 0.5767 -0.3025 0.208 Uiso 1 1 calc R
N2 N 0.82982(19) 0.1706(2) 0.25022(19) 0.0405(5) Uani 1 1 d .
N1 N 0.74997(19) 0.3297(2) 0.17046(19) 0.0410(5) Uani 1 1 d .
N3 N 0.6704(2) 0.25000(19) 0.3298(2) 0.0415(5) Uani 1 1 d .
C10 C 0.8331(2) 0.2500(2) 0.1668(2) 0.0423(6) Uani 1 1 d .
C20 C 0.7501(2) 0.1668(2) 0.3333(2) 0.0412(6) Uani 1 1 d .
C30 C 0.6666(2) 0.3332(2) 0.2496(2) 0.0420(6) Uani 1 1 d .
O1 O 0.5957(2) 0.4039(2) 0.2500(2) 0.0616(7) Uani 1 1 d .
O3 O 0.7501(2) 0.0960(2) 0.4041(2) 0.0617(7) Uani 1 1 d .
O2 O 0.9042(2) 0.2501(2) 0.0961(2) 0.0617(7) Uani 1 1 d .
C11 C 0.9150(2) 0.0850(2) 0.2500(2) 0.0433(6) Uani 1 1 d .
C19 C 0.9939(3) 0.0829(3) 0.3467(3) 0.0557(8) Uani 1 1 d .
H19 H 0.9933 0.1364 0.4122 0.067 Uiso 1 1 calc R
C12 C 0.9169(3) 0.0059(3) 0.1536(3) 0.0554(8) Uani 1 1 d .
H12 H 0.8631 0.0061 0.0883 0.067 Uiso 1 1 calc R
C14 C 1.0783(3) -0.0785(3) 0.2500(4) 0.0662(10) Uani 1 1 d .
C13 C 0.9992(3) -0.0740(3) 0.1542(4) 0.0673(10) Uani 1 1 d .
H13 H 1.0011 -0.1262 0.0879 0.081 Uiso 1 1 calc R
C18 C 1.0744(3) 0.0007(3) 0.3459(3) 0.0674(10) Uani 1 1 d .
H18 H 1.1271 -0.0009 0.4119 0.081 Uiso 1 1 calc R
C21 C 0.5851(2) 0.2500(2) 0.4151(2) 0.0423(6) Uani 1 1 d .
C22 C 0.5059(3) 0.1531(3) 0.4170(3) 0.0554(8) Uani 1 1 d .
H22 H 0.5065 0.0877 0.3634 0.066 Uiso 1 1 calc R
C29 C 0.5830(3) 0.3466(3) 0.4939(3) 0.0555(8) Uani 1 1 d .
H29 H 0.6365 0.4121 0.4934 0.067 Uiso 1 1 calc R
C23 C 0.4259(3) 0.1539(3) 0.4988(3) 0.0657(10) Uani 1 1 d .
H23 H 0.3734 0.0879 0.5005 0.079 Uiso 1 1 calc R
C28 C 0.5008(3) 0.3456(4) 0.5740(3) 0.0664(10) Uani 1 1 d .
H28 H 0.4991 0.4116 0.6266 0.080 Uiso 1 1 calc R
C24 C 0.4217(3) 0.2500(4) 0.5783(3) 0.0668(10) Uani 1 1 d .
C17 C 1.1220(5) -0.2841(4) 0.2316(7) 0.142(3) Uani 1 1 d .
H17A H 1.1842 -0.3333 0.2227 0.213 Uiso 1 1 calc R
H17B H 1.0675 -0.2963 0.1623 0.213 Uiso 1 1 calc R
H17C H 1.0822 -0.3034 0.2981 0.213 Uiso 1 1 calc R
C16 C 1.2841(4) -0.1221(5) 0.2687(7) 0.140(3) Uani 1 1 d .
H16A H 1.3319 -0.1823 0.2906 0.210 Uiso 1 1 calc R
H16B H 1.2924 -0.0595 0.3309 0.210 Uiso 1 1 calc R
H16C H 1.3087 -0.0926 0.1987 0.210 Uiso 1 1 calc R
C15 C 1.1679(4) -0.1684(4) 0.2486(7) 0.128(2) Uani 1 1 d .
H15 H 1.1702 -0.1664 0.1639 0.153 Uiso 1 1 calc R
C26 C 0.3777(5) 0.2687(7) 0.7842(4) 0.141(3) Uani 1 1 d .
H26A H 0.3150 0.2623 0.8335 0.211 Uiso 1 1 calc R
H26B H 0.4197 0.3454 0.8000 0.211 Uiso 1 1 calc R
H26C H 0.4301 0.2106 0.7999 0.211 Uiso 1 1 calc R
C27 C 0.2154(4) 0.2315(7) 0.6220(5) 0.140(3) Uani 1 1 d .
H27A H 0.1660 0.2351 0.6848 0.209 Uiso 1 1 calc R
H27B H 0.2015 0.1555 0.5785 0.209 Uiso 1 1 calc R
H27C H 0.1979 0.2904 0.5709 0.209 Uiso 1 1 calc R
C25 C 0.3321(4) 0.2513(7) 0.6679(4) 0.129(3) Uani 1 1 d .
H25 H 0.3299 0.3359 0.6657 0.155 Uiso 1 1 calc R
C3 C 0.7688(7) 0.7849(4) -0.1213(5) 0.137(3) Uani 1 1 d .
H3A H 0.7671 0.8345 -0.1839 0.205 Uiso 1 1 calc R
H3B H 0.8442 0.7977 -0.0766 0.205 Uiso 1 1 calc R
H3C H 0.7092 0.8029 -0.0713 0.205 Uiso 1 1 calc R
C36 C 0.533(2) 0.0891(13) -0.003(2) 0.357(14) Uani 1 1 d .
H36A H 0.5734 0.1510 -0.0405 0.429 Uiso 1 1 calc R
H36B H 0.4695 0.1216 0.0347 0.429 Uiso 1 1 calc R
C31 C 0.988(2) 0.487(2) 0.4055(12) 0.367(14) Uani 1 1 d .
H31A H 0.9692 0.5172 0.3310 0.440 Uiso 1 1 calc R
H31B H 1.0450 0.4310 0.3944 0.440 Uiso 1 1 calc R
C33 C 0.961(2) 0.4162(16) 0.5075(16) 0.387(16) Uani 1 1 d .
H33A H 1.0238 0.3752 0.4788 0.465 Uiso 1 1 calc R
H33B H 0.9130 0.3615 0.5472 0.465 Uiso 1 1 calc R
C34 C 0.517(2) 0.008(2) 0.0946(13) 0.377(15) Uani 1 1 d .
H34A H 0.4578 0.0610 0.1094 0.453 Uiso 1 1 calc R
H34B H 0.5399 -0.0240 0.1672 0.453 Uiso 1 1 calc R
C32 C 0.9066(9) 0.4400(18) 0.4321(15) 0.307(11) Uani 1 1 d .
H32A H 0.8476 0.4912 0.4524 0.368 Uiso 1 1 calc R
H32B H 0.8730 0.3737 0.3774 0.368 Uiso 1 1 calc R
C35 C 0.5950(9) 0.0573(17) 0.0639(16) 0.306(11) Uani 1 1 d .
H35A H 0.6346 0.1187 0.1212 0.367 Uiso 1 1 calc R
H35B H 0.6502 0.0077 0.0316 0.367 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C8 C7 C6 119.7(3) .
C8 C7 N1 120.1(3) .
C6 C7 N1 120.2(3) .
C7 C8 C9 119.3(3) .
C7 C6 C5 119.4(3) .
C4 C5 C6 122.0(3) .
C5 C4 C9 117.6(3) .
C5 C4 C2 120.7(4) .
C9 C4 C2 121.7(4) .
C4 C9 C8 122.0(3) .
C3 C2 C1 129.1(4) .
C3 C2 C4 115.5(4) .
C1 C2 C4 115.3(4) .
C10 N2 C20 124.4(2) .
C10 N2 C11 117.9(2) .
C20 N2 C11 117.8(2) .
C30 N1 C10 124.4(2) .
C30 N1 C7 117.8(2) .
C10 N1 C7 117.7(2) .
C20 N3 C30 124.3(2) .
C20 N3 C21 117.8(2) .
C30 N3 C21 117.8(2) .
O2 C10 N1 122.2(2) .
O2 C10 N2 122.1(2) .
N1 C10 N2 115.7(2) .
O3 C20 N2 122.2(2) .
O3 C20 N3 122.2(2) .
N2 C20 N3 115.6(2) .
O1 C30 N1 122.5(2) .
O1 C30 N3 121.9(2) .
N1 C30 N3 115.6(2) .
C12 C11 C19 119.7(3) .
C12 C11 N2 120.3(3) .
C19 C11 N2 120.0(3) .
C11 C19 C18 119.6(3) .
C11 C12 C13 119.6(3) .
C18 C14 C13 117.8(3) .
C18 C14 C15 121.6(4) .
C13 C14 C15 120.7(4) .
C14 C13 C12 121.8(3) .
C14 C18 C19 121.6(3) .
C29 C21 C22 119.8(3) .
C29 C21 N3 120.1(3) .
C22 C21 N3 120.0(3) .
C23 C22 C21 119.5(3) .
C21 C29 C28 119.4(3) .
C24 C23 C22 121.7(3) .
C24 C28 C29 121.8(3) .
C28 C24 C23 117.7(3) .
C28 C24 C25 120.7(4) .
C23 C24 C25 121.6(4) .
C17 C15 C16 129.0(4) .
C17 C15 C14 115.6(4) .
C16 C15 C14 115.3(4) .
C26 C25 C27 128.5(4) .
C26 C25 C24 115.8(4) .
C27 C25 C24 115.7(4) .
C35 C36 C34 111.3(19) 2_655
C32 C31 C33 113(2) 2_766
C32 C33 C31 116(2) 2_766
C35 C34 C36 109.9(19) 2_655
C33 C32 C31 87.5(14) .
C36 C35 C34 87.1(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C7 C8 1.377(4) .
C7 C6 1.378(4) .
C7 N1 1.452(3) .
C8 C9 1.380(4) .
C6 C5 1.378(4) .
C5 C4 1.370(5) .
C4 C9 1.372(5) .
C4 C2 1.527(5) .
C2 C3 1.389(7) .
C2 C1 1.392(7) .
N2 C10 1.386(3) .
N2 C20 1.387(3) .
N2 C11 1.453(3) .
N1 C30 1.384(3) .
N1 C10 1.386(3) .
N3 C20 1.386(3) .
N3 C30 1.391(3) .
N3 C21 1.451(3) .
C10 O2 1.208(3) .
C20 O3 1.205(3) .
C30 O1 1.204(3) .
C11 C12 1.372(4) .
C11 C19 1.375(4) .
C19 C18 1.384(4) .
C12 C13 1.380(4) .
C14 C18 1.373(5) .
C14 C13 1.372(5) .
C14 C15 1.527(5) .
C21 C29 1.372(4) .
C21 C22 1.378(4) .
C22 C23 1.377(4) .
C29 C28 1.382(4) .
C23 C24 1.376(5) .
C28 C24 1.370(5) .
C24 C25 1.525(5) .
C17 C15 1.377(7) .
C16 C15 1.385(7) .
C26 C25 1.382(7) .
C27 C25 1.388(7) .
C36 C35 1.115(15) .
C36 C34 1.50(2) 2_655
C31 C32 1.115(15) .
C31 C33 1.47(2) 2_766
C33 C32 1.092(15) .
C33 C31 1.47(2) 2_766
C34 C35 1.121(16) .
C34 C36 1.50(2) 2_655
