#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/53/7125344.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_7125344
loop_
_publ_author_name
'Zhuo, Zhixing'
'Zhang, Chen'
'Luo, Yunjie'
'Wang, Yaorong'
'Yao, Yingming'
'Yuan, Dan'
'Cui, Dongmei'
_publ_section_title
;
 Stereo-selectivity switchable ROP of rac-β-butyrolactone initiated by
 salan-ligated rare-earth metal amide complexes: the key role of the
 substituents on ligand frameworks.
;
_journal_issue                   85
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11998
_journal_page_last               12001
_journal_paper_doi               10.1039/c8cc05469j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C44 H72 N2 O2'
_chemical_formula_weight         661.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-02 deposited with the CCDC.
2018-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                101.903(6)
_cell_angle_beta                 98.362(6)
_cell_angle_gamma                113.312(6)
_cell_formula_units_Z            1
_cell_length_a                   9.6188(6)
_cell_length_b                   9.9837(7)
_cell_length_c                   12.2473(9)
_cell_measurement_reflns_used    2438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1150
_cell_measurement_theta_min      5.0380
_cell_volume                     1022.59(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6688
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.459
_diffrn_reflns_theta_min         3.812
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       plate
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5388
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1360P)²+0.1492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2952
_reflns_number_total             3974
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc05469j2.cif
_cod_data_source_block           g180520b
_cod_original_cell_volume        1022.59(13)
_cod_database_code               7125344
_shelx_shelxl_version_number     2014/7
_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   0.849
_shelx_estimated_absorpt_t_max   0.868
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.8124(2) 0.61610(16) 0.38637(14) 0.0517(4) Uani 1 1 d . .
H1 H 0.7902 0.6430 0.4467 0.078 Uiso 1 1 calc R U
N1 N 0.71330(18) 0.59011(18) 0.58186(13) 0.0387(4) Uani 1 1 d . .
C22 C 0.5435(2) 0.4923(2) 0.55349(16) 0.0396(4) Uani 1 1 d . .
H22A H 0.5028 0.5197 0.6182 0.048 Uiso 1 1 calc R U
H22B H 0.5251 0.3869 0.5411 0.048 Uiso 1 1 calc R U
C9 C 0.7893(2) 0.4678(2) 0.36661(18) 0.0398(4) Uani 1 1 d . .
C10 C 0.7785(2) 0.3830(2) 0.25607(17) 0.0410(5) Uani 1 1 d . .
C15 C 0.7519(2) 0.2321(2) 0.24230(17) 0.0433(5) Uani 1 1 d . .
H15 H 0.7436 0.1737 0.1697 0.052 Uiso 1 1 calc R U
C1 C 0.7741(2) 0.7172(2) 0.69010(17) 0.0423(5) Uani 1 1 d . .
H1A H 0.8871 0.7718 0.6998 0.051 Uiso 1 1 calc R U
C8 C 0.7777(2) 0.4034(2) 0.45826(17) 0.0409(5) Uani 1 1 d . .
C16 C 0.7368(3) 0.1633(2) 0.33104(19) 0.0444(5) Uani 1 1 d . .
C21 C 0.7508(3) 0.2530(2) 0.43896(18) 0.0447(5) Uani 1 1 d . .
H21 H 0.7417 0.2105 0.4999 0.054 Uiso 1 1 calc R U
C7 C 0.8034(2) 0.5005(3) 0.57861(17) 0.0444(5) Uani 1 1 d . .
H7A H 0.7738 0.4350 0.6280 0.053 Uiso 1 1 calc R U
H7B H 0.9139 0.5693 0.6090 0.053 Uiso 1 1 calc R U
C11 C 0.7943(3) 0.4533(2) 0.15473(19) 0.0488(5) Uani 1 1 d . .
C17 C 0.7065(3) -0.0037(3) 0.3135(2) 0.0591(6) Uani 1 1 d . .
C6 C 0.7525(3) 0.6680(3) 0.79922(19) 0.0550(6) Uani 1 1 d . .
H6A H 0.6420 0.6087 0.7918 0.066 Uiso 1 1 calc R U
H6B H 0.8044 0.6035 0.8078 0.066 Uiso 1 1 calc R U
C2 C 0.7078(3) 0.8304(3) 0.6793(2) 0.0553(6) Uani 1 1 d . .
H2A H 0.5953 0.7807 0.6679 0.066 Uiso 1 1 calc R U
H2B H 0.7294 0.8651 0.6125 0.066 Uiso 1 1 calc R U
C14 C 0.6564(3) 0.4912(3) 0.1254(2) 0.0641(7) Uani 1 1 d . .
H14A H 0.6672 0.5376 0.0639 0.096 Uiso 1 1 calc R U
H14B H 0.6554 0.5605 0.1922 0.096 Uiso 1 1 calc R U
H14C H 0.5603 0.3993 0.1017 0.096 Uiso 1 1 calc R U
C3 C 0.7800(4) 0.9676(3) 0.7875(3) 0.0690(7) Uani 1 1 d . .
H3A H 0.8915 1.0221 0.7956 0.083 Uiso 1 1 calc R U
H3B H 0.7336 1.0367 0.7798 0.083 Uiso 1 1 calc R U
C13 C 0.7901(4) 0.3422(4) 0.0457(2) 0.0741(8) Uani 1 1 d . .
H13A H 0.6938 0.2507 0.0240 0.111 Uiso 1 1 calc R U
H13B H 0.8766 0.3177 0.0607 0.111 Uiso 1 1 calc R U
H13C H 0.7972 0.3886 -0.0158 0.111 Uiso 1 1 calc R U
C12 C 0.9485(3) 0.5977(3) 0.1859(3) 0.0676(7) Uani 1 1 d . .
H12A H 0.9546 0.6414 0.1229 0.101 Uiso 1 1 calc R U
H12B H 1.0345 0.5725 0.2011 0.101 Uiso 1 1 calc R U
H12C H 0.9532 0.6699 0.2534 0.101 Uiso 1 1 calc R U
C5 C 0.8197(4) 0.8057(3) 0.9067(2) 0.0712(8) Uani 1 1 d . .
H5A H 0.7967 0.7709 0.9732 0.085 Uiso 1 1 calc R U
H5B H 0.9325 0.8570 0.9199 0.085 Uiso 1 1 calc R U
C4 C 0.7528(4) 0.9167(3) 0.8945(2) 0.0717(8) Uani 1 1 d . .
H4A H 0.8020 1.0047 0.9623 0.086 Uiso 1 1 calc R U
H4B H 0.6415 0.8688 0.8891 0.086 Uiso 1 1 calc R U
C19 C 0.8434(5) -0.0075(4) 0.3941(4) 0.0931(11) Uani 1 1 d . .
H19A H 0.8512 0.0408 0.4726 0.140 Uiso 1 1 calc R U
H19B H 0.9392 0.0457 0.3743 0.140 Uiso 1 1 calc R U
H19C H 0.8248 -0.1114 0.3856 0.140 Uiso 1 1 calc R U
C20 C 0.5591(5) -0.0896(4) 0.3476(5) 0.1044(13) Uani 1 1 d . .
H20A H 0.4705 -0.0963 0.2952 0.157 Uiso 1 1 calc R U
H20B H 0.5655 -0.0369 0.4245 0.157 Uiso 1 1 calc R U
H20C H 0.5477 -0.1904 0.3447 0.157 Uiso 1 1 calc R U
C18 C 0.7011(8) -0.0800(4) 0.1919(4) 0.141(2) Uani 1 1 d . .
H18A H 0.7037 -0.1759 0.1885 0.211 Uiso 1 1 calc R U
H18B H 0.7896 -0.0157 0.1695 0.211 Uiso 1 1 calc R U
H18C H 0.6064 -0.0969 0.1405 0.211 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C9 O1 H1 109.5 . .
C7 N1 C22 111.93(16) . .
C7 N1 C1 112.02(15) . .
C22 N1 C1 114.46(14) . .
N1 C22 C22 112.1(2) . 2_666
N1 C22 H22A 109.2 . .
C22 C22 H22A 109.2 2_666 .
N1 C22 H22B 109.2 . .
C22 C22 H22B 109.2 2_666 .
H22A C22 H22B 107.9 . .
O1 C9 C8 118.87(18) . .
O1 C9 C10 120.08(18) . .
C8 C9 C10 121.05(17) . .
C15 C10 C9 116.66(18) . .
C15 C10 C11 121.66(18) . .
C9 C10 C11 121.68(17) . .
C16 C15 C10 123.86(18) . .
C16 C15 H15 118.1 . .
C10 C15 H15 118.1 . .
N1 C1 C2 110.89(17) . .
N1 C1 C6 114.88(17) . .
C2 C1 C6 111.11(18) . .
N1 C1 H1A 106.5 . .
C2 C1 H1A 106.5 . .
C6 C1 H1A 106.5 . .
C21 C8 C9 119.48(18) . .
C21 C8 C7 120.32(18) . .
C9 C8 C7 120.12(18) . .
C21 C16 C15 117.03(18) . .
C21 C16 C17 120.10(19) . .
C15 C16 C17 122.86(19) . .
C8 C21 C16 121.89(19) . .
C8 C21 H21 119.1 . .
C16 C21 H21 119.1 . .
N1 C7 C8 112.78(16) . .
N1 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N1 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C12 C11 C14 109.9(2) . .
C12 C11 C13 107.9(2) . .
C14 C11 C13 107.3(2) . .
C12 C11 C10 110.7(2) . .
C14 C11 C10 109.11(17) . .
C13 C11 C10 111.85(18) . .
C18 C17 C20 111.7(4) . .
C18 C17 C16 112.1(2) . .
C20 C17 C16 110.2(2) . .
C18 C17 C19 106.9(3) . .
C20 C17 C19 107.3(3) . .
C16 C17 C19 108.5(2) . .
C5 C6 C1 111.4(2) . .
C5 C6 H6A 109.3 . .
C1 C6 H6A 109.3 . .
C5 C6 H6B 109.3 . .
C1 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
C1 C2 C3 110.9(2) . .
C1 C2 H2A 109.5 . .
C3 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C4 C3 C2 110.8(2) . .
C4 C3 H3A 109.5 . .
C2 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C4 C5 C6 111.8(2) . .
C4 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
C4 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C5 C4 C3 110.6(2) . .
C5 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C9 1.370(2) .
O1 H1 0.8200 .
N1 C7 1.471(2) .
N1 C22 1.475(3) .
N1 C1 1.484(2) .
C22 C22 1.518(4) 2_666
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C9 C8 1.401(3) .
C9 C10 1.406(3) .
C10 C15 1.394(3) .
C10 C11 1.545(3) .
C15 C16 1.396(3) .
C15 H15 0.9300 .
C1 C2 1.520(3) .
C1 C6 1.530(3) .
C1 H1A 0.9800 .
C8 C21 1.380(3) .
C8 C7 1.513(3) .
C16 C21 1.390(3) .
C16 C17 1.536(3) .
C21 H21 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C11 C12 1.530(4) .
C11 C14 1.531(3) .
C11 C13 1.534(3) .
C17 C18 1.509(4) .
C17 C20 1.509(4) .
C17 C19 1.545(5) .
C6 C5 1.531(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C2 C3 1.532(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C3 C4 1.521(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C5 C4 1.506(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351470
