#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128110.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_7128110
loop_
_publ_author_name
'Xiao, Jun-An'
'Li, Jin-Lian'
'Cheng, Xiu-Liang'
'Chen, Kai'
'Peng, Hai'
'Chen, Wen-Qiang'
'Su, Wei'
'Huang, Yan-Min'
'Yang, Hua'
_publ_section_title
;
 Enantioselective formal [3+2]-cycloadditions to access spirooxindoles
 bearing four contiguous stereocenters through synergistic catalysis.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4456
_journal_page_last               4459
_journal_paper_doi               10.1039/d0cc07957j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C28 H24 Cl N O2'
_chemical_formula_weight         441.93
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2020-04-27
_audit_creation_method           Olex2
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 97.614(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.5170(5)
_cell_length_b                   16.0000(8)
_cell_length_c                   14.7989(8)
_cell_volume                     2233.6(2)
_refine_ls_R_factor_all          0.131
_cod_data_source_file            d0cc07957j2.cif
_cod_data_source_block           xiao1122_1_0m
_cod_depositor_comments
;
Adding full bibliography for 7128109--7128111.cif.

2025-03-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C112 H96 Cl4 N4 O8'
_cod_original_formula_weight         1767.730
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               7128110
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Cl1 Cl 0.5943(1) 0.1498(0) 0.4844(0) 1.000 4 e ? d Uani 0.0748(3)
O2 O 0.9951(2) 0.2845(1) 0.2869(1) 1.000 4 e ? d Uani 0.0562(5)
C7 C 1.0040(2) 0.1321(1) 0.2952(1) 1.000 4 e ? d Uani 0.0343(5)
N1 N 0.8339(2) 0.2124(1) 0.3587(1) 1.000 4 e ? d Uani 0.0388(4)
C6 C 0.9063(2) 0.0773(1) 0.3417(1) 1.000 4 e ? d Uani 0.0350(5)
C23 C 1.2104(2) 0.0449(1) 0.2746(2) 1.000 4 e ? d Uani 0.0422(5)
H23 H 1.1973 -0.0069 0.3077 1.000 4 e ? calc Uiso 0.05100
C5 C 0.8102(2) 0.1281(1) 0.3797(1) 1.000 4 e ? d Uani 0.0363(5)
C21 C 0.8676(2) 0.1212(1) 0.1300(1) 1.000 4 e ? d Uani 0.0381(5)
C25 C 1.0067(2) 0.1210(1) 0.1910(1) 1.000 4 e ? d Uani 0.0364(5)
H25 H 1.0596 0.1689 0.1720 1.000 4 e ? calc Uiso 0.04400
C10 C 0.6057(2) 0.2882(1) 0.3138(2) 1.000 4 e ? d Uani 0.0398(5)
C9 C 0.7477(2) 0.2858(1) 0.3733(2) 1.000 4 e ? d Uani 0.0478(6)
H9A H 0.8005 0.3357 0.3617 1.000 4 e ? calc Uiso 0.05700
H9B H 0.7319 0.2871 0.4366 1.000 4 e ? calc Uiso 0.05700
C8 C 0.9492(2) 0.2192(1) 0.3121(2) 1.000 4 e ? d Uani 0.0383(5)
C24 C 1.1021(2) 0.0451(1) 0.1845(1) 1.000 4 e ? d Uani 0.0405(5)
H24 H 1.0433 -0.0052 0.1846 1.000 4 e ? calc Uiso 0.04900
C12 C 0.3591(3) 0.3253(1) 0.2949(2) 1.000 4 e ? d Uani 0.0530(6)
H12 H 0.2812 0.3464 0.3193 1.000 4 e ? calc Uiso 0.06400
C1 C 0.9079(2) -0.0078(1) 0.3556(2) 1.000 4 e ? d Uani 0.0466(6)
H1 H 0.9722 -0.0414 0.3303 1.000 4 e ? calc Uiso 0.05600
C4 C 0.7165(2) 0.0921(2) 0.4326(2) 1.000 4 e ? d Uani 0.0471(6)
C22 C 1.1618(2) 0.1186(1) 0.3303(2) 1.000 4 e ? d Uani 0.0430(5)
H22A H 1.1744 0.1052 0.3948 1.000 4 e ? calc Uiso 0.05200
H22B H 1.2161 0.1685 0.3211 1.000 4 e ? calc Uiso 0.05200
C11 C 0.4884(2) 0.3196(1) 0.3485(2) 1.000 4 e ? d Uani 0.0473(6)
H11 H 0.4970 0.3370 0.4089 1.000 4 e ? calc Uiso 0.05700
C2 C 0.8123(3) -0.0426(2) 0.4076(2) 1.000 4 e ? d Uani 0.0583(7)
H2 H 0.8122 -0.1001 0.4170 1.000 4 e ? calc Uiso 0.07000
C15 C 0.5898(3) 0.2627(2) 0.2240(2) 1.000 4 e ? d Uani 0.0514(6)
H15 H 0.6670 0.2408 0.1995 1.000 4 e ? calc Uiso 0.06200
C3 C 0.7177(3) 0.0069(2) 0.4457(2) 1.000 4 e ? d Uani 0.0595(7)
H3 H 0.6541 -0.0173 0.4806 1.000 4 e ? calc Uiso 0.07100
C20 C 0.8342(3) 0.1870(2) 0.0702(2) 1.000 4 e ? d Uani 0.0536(6)
H20 H 0.8983 0.2307 0.0686 1.000 4 e ? calc Uiso 0.06400
C16 C 0.7688(3) 0.0578(2) 0.1303(2) 1.000 4 e ? d Uani 0.0550(7)
H16 H 0.7885 0.0122 0.1689 1.000 4 e ? calc Uiso 0.06600
C13 C 0.3450(3) 0.3003(1) 0.2060(2) 1.000 4 e ? d Uani 0.0558(7)
H13 H 0.2576 0.3042 0.1698 1.000 4 e ? calc Uiso 0.06700
O1 O 1.1760(3) 0.1005(2) 0.0493(2) 1.000 4 e ? d Uani 0.1064(9)
C28 C 1.1718(3) 0.0439(2) 0.1000(2) 1.000 4 e ? d Uani 0.0664(8)
H28 H 1.2156 -0.0055 0.0861 1.000 4 e ? calc Uiso 0.08000
C14 C 0.4605(3) 0.2694(2) 0.1704(2) 1.000 4 e ? d Uani 0.0596(7)
H14 H 0.4514 0.2529 0.1096 1.000 4 e ? calc Uiso 0.07200
C26 C 1.3621(3) 0.0505(2) 0.2599(2) 1.000 4 e ? d Uani 0.0588(7)
H26 H 1.3933 0.1012 0.2391 1.000 4 e ? calc Uiso 0.07100
C17 C 0.6410(3) 0.0615(2) 0.0736(2) 1.000 4 e ? d Uani 0.0712(8)
H17 H 0.5744 0.0193 0.0759 1.000 4 e ? calc Uiso 0.08500
C19 C 0.7074(3) 0.1888(2) 0.0129(2) 1.000 4 e ? d Uani 0.0712(8)
H19 H 0.6876 0.2332 -0.0272 1.000 4 e ? calc Uiso 0.08500
C18 C 0.6119(3) 0.1265(2) 0.0146(2) 1.000 4 e ? d Uani 0.0743(9)
H18 H 0.5267 0.1280 -0.0242 1.000 4 e ? calc Uiso 0.08900
C27 C 1.4539(3) -0.0094(3) 0.2738(3) 1.000 4 e ? d Uani 0.0771(9)
H27A H 1.423(3) -0.063(2) 0.295(2) 1.000 4 e ? d Uiso 0.098(12)
H27B H 1.545(3) 0.000(2) 0.267(2) 1.000 4 e ? d Uiso 0.097(11)
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cl ? 1.200
O ? 1.200
C ? 1.200
N ? 1.200
H ? 1.200
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C7 C25 . . . 118.53(16) no
C6 C7 C8 . . . 102.21(16) no
C6 C7 C22 . . . 113.43(17) no
C8 C7 C25 . . . 108.60(16) no
C8 C7 C22 . . . 114.47(17) no
C22 C7 C25 . . . 100.11(16) no
C5 N1 C9 . . . 128.75(18) no
C8 N1 C5 . . . 110.36(16) no
C8 N1 C9 . . . 120.65(18) no
C5 C6 C7 . . . 108.82(17) no
C1 C6 C7 . . . 130.33(19) no
C1 C6 C5 . . . 120.67(19) no
C24 C23 H23 . . . 108.20 no
C22 C23 H23 . . . 108.20 no
C22 C23 C24 . . . 104.05(16) no
C26 C23 H23 . . . 108.20 no
C26 C23 C24 . . . 114.5(2) no
C26 C23 C22 . . . 113.34(19) no
C6 C5 N1 . . . 109.59(18) no
C4 C5 N1 . . . 130.9(2) no
C4 C5 C6 . . . 119.4(2) no
C20 C21 C25 . . . 119.7(2) no
C16 C21 C25 . . . 122.9(2) no
C16 C21 C20 . . . 117.4(2) no
C7 C25 H25 . . . 105.80 no
C21 C25 C7 . . . 117.88(16) no
C21 C25 H25 . . . 105.80 no
C21 C25 C24 . . . 116.67(18) no
C24 C25 C7 . . . 103.95(15) no
C24 C25 H25 . . . 105.80 no
C11 C10 C9 . . . 119.7(2) no
C15 C10 C9 . . . 121.9(2) no
C15 C10 C11 . . . 118.3(2) no
N1 C9 C10 . . . 114.15(17) no
N1 C9 H9A . . . 108.70 no
N1 C9 H9B . . . 108.70 no
C10 C9 H9A . . . 108.70 no
C10 C9 H9B . . . 108.70 no
H9A C9 H9B . . . 107.60 no
O2 C8 C7 . . . 126.5(2) no
O2 C8 N1 . . . 124.57(19) no
N1 C8 C7 . . . 108.90(18) no
C23 C24 H24 . . . 107.90 no
C25 C24 C23 . . . 106.06(16) no
C25 C24 H24 . . . 107.90 no
C28 C24 C23 . . . 113.36(19) no
C28 C24 C25 . . . 113.40(18) no
C28 C24 H24 . . . 107.90 no
C11 C12 H12 . . . 119.90 no
C13 C12 H12 . . . 119.90 no
C13 C12 C11 . . . 120.2(2) no
C6 C1 H1 . . . 120.50 no
C6 C1 C2 . . . 119.0(2) no
C2 C1 H1 . . . 120.50 no
C5 C4 Cl1 . . . 123.06(18) no
C3 C4 Cl1 . . . 117.16(18) no
C3 C4 C5 . . . 119.8(2) no
C7 C22 C23 . . . 105.94(17) no
C7 C22 H22A . . . 110.50 no
C7 C22 H22B . . . 110.50 no
C23 C22 H22A . . . 110.50 no
C23 C22 H22B . . . 110.50 no
H22A C22 H22B . . . 108.70 no
C10 C11 H11 . . . 119.50 no
C12 C11 C10 . . . 121.0(2) no
C12 C11 H11 . . . 119.50 no
C1 C2 H2 . . . 119.60 no
C3 C2 C1 . . . 120.7(2) no
C3 C2 H2 . . . 119.60 no
C10 C15 H15 . . . 119.70 no
C14 C15 C10 . . . 120.5(2) no
C14 C15 H15 . . . 119.70 no
C4 C3 H3 . . . 119.80 no
C2 C3 C4 . . . 120.4(2) no
C2 C3 H3 . . . 119.80 no
C21 C20 H20 . . . 119.50 no
C19 C20 C21 . . . 121.1(3) no
C19 C20 H20 . . . 119.50 no
C21 C16 H16 . . . 119.70 no
C21 C16 C17 . . . 120.6(2) no
C17 C16 H16 . . . 119.70 no
C12 C13 H13 . . . 120.20 no
C12 C13 C14 . . . 119.6(2) no
C14 C13 H13 . . . 120.20 no
C24 C28 H28 . . . 117.30 no
O1 C28 C24 . . . 125.4(2) no
O1 C28 H28 . . . 117.30 no
C15 C14 H14 . . . 119.80 no
C13 C14 C15 . . . 120.4(2) no
C13 C14 H14 . . . 119.80 no
C23 C26 H26 . . . 117.30 no
C27 C26 C23 . . . 125.4(3) no
C27 C26 H26 . . . 117.30 no
C16 C17 H17 . . . 119.70 no
C18 C17 C16 . . . 120.6(3) no
C18 C17 H17 . . . 119.70 no
C20 C19 H19 . . . 119.70 no
C18 C19 C20 . . . 120.6(3) no
C18 C19 H19 . . . 119.70 no
C17 C18 H18 . . . 120.20 no
C19 C18 C17 . . . 119.6(3) no
C19 C18 H18 . . . 120.20 no
C26 C27 H27A . . . 118.4(19) no
C26 C27 H27B . . . 120.(2) no
H27A C27 H27B . . . 121.(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C4 . . 1.741(2) no
O2 C8 . . 1.210(2) no
C7 C6 . . 1.509(3) no
C7 C25 . . 1.555(3) no
C7 C8 . . 1.521(3) no
C7 C22 . . 1.538(3) no
N1 C5 . . 1.410(3) no
N1 C9 . . 1.465(3) no
N1 C8 . . 1.375(3) no
C6 C5 . . 1.396(3) no
C6 C1 . . 1.377(3) no
C23 H23 . . 0.9800 no
C23 C24 . . 1.572(3) no
C23 C22 . . 1.544(3) no
C23 C26 . . 1.491(3) no
C5 C4 . . 1.387(3) no
C21 C25 . . 1.500(3) no
C21 C20 . . 1.386(3) no
C21 C16 . . 1.383(3) no
C25 H25 . . 0.9800 no
C25 C24 . . 1.527(3) no
C10 C9 . . 1.512(3) no
C10 C11 . . 1.384(3) no
C10 C15 . . 1.379(3) no
C9 H9A . . 0.9700 no
C9 H9B . . 0.9700 no
C24 H24 . . 0.9800 no
C24 C28 . . 1.492(3) no
C12 H12 . . 0.9300 no
C12 C11 . . 1.375(3) no
C12 C13 . . 1.364(4) no
C1 H1 . . 0.9300 no
C1 C2 . . 1.384(3) no
C4 C3 . . 1.377(3) no
C22 H22A . . 0.9700 no
C22 H22B . . 0.9700 no
C11 H11 . . 0.9300 no
C2 H2 . . 0.9300 no
C2 C3 . . 1.375(3) no
C15 H15 . . 0.9300 no
C15 C14 . . 1.378(3) no
C3 H3 . . 0.9300 no
C20 H20 . . 0.9300 no
C20 C19 . . 1.380(4) no
C16 H16 . . 0.9300 no
C16 C17 . . 1.384(4) no
C13 H13 . . 0.9300 no
C13 C14 . . 1.373(4) no
O1 C28 . . 1.179(3) no
C28 H28 . . 0.9300 no
C14 H14 . . 0.9300 no
C26 H26 . . 0.9300 no
C26 C27 . . 1.295(4) no
C17 H17 . . 0.9300 no
C17 C18 . . 1.362(4) no
C19 H19 . . 0.9300 no
C19 C18 . . 1.352(4) no
C18 H18 . . 0.9300 no
C27 H27A . . 0.98(3) no
C27 H27B . . 0.90(3) no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl1 C4 C3 C2 . . . . -179.4(2) no
C7 C6 C5 N1 . . . . 2.2(2) no
C7 C6 C5 C4 . . . . -174.79(18) no
C7 C6 C1 C2 . . . . 174.5(2) no
C7 C25 C24 C23 . . . . -29.5(2) no
C7 C25 C24 C28 . . . . -154.6(2) no
N1 C5 C4 Cl1 . . . . 2.9(3) no
N1 C5 C4 C3 . . . . -177.4(2) no
C6 C7 C25 C21 . . . . 50.4(3) no
C6 C7 C25 C24 . . . . -80.5(2) no
C6 C7 C8 O2 . . . . -179.8(2) no
C6 C7 C8 N1 . . . . -1.9(2) no
C6 C7 C22 C23 . . . . 85.9(2) no
C6 C5 C4 Cl1 . . . . 179.06(16) no
C6 C5 C4 C3 . . . . -1.2(3) no
C6 C1 C2 C3 . . . . -0.5(4) no
C23 C24 C28 O1 . . . . -108.5(3) no
C5 N1 C9 C10 . . . . -68.5(3) no
C5 N1 C8 O2 . . . . -178.7(2) no
C5 N1 C8 C7 . . . . 3.3(2) no
C5 C6 C1 C2 . . . . 0.1(3) no
C5 C4 C3 C2 . . . . 0.8(4) no
C21 C25 C24 C23 . . . . -161.13(17) no
C21 C25 C24 C28 . . . . 73.8(3) no
C21 C20 C19 C18 . . . . 0.8(4) no
C21 C16 C17 C18 . . . . 1.9(4) no
C25 C7 C6 C5 . . . . -119.47(19) no
C25 C7 C6 C1 . . . . 65.7(3) no
C25 C7 C8 O2 . . . . -53.8(3) no
C25 C7 C8 N1 . . . . 124.16(18) no
C25 C7 C22 C23 . . . . -41.4(2) no
C25 C21 C20 C19 . . . . 179.7(2) no
C25 C21 C16 C17 . . . . 179.0(2) no
C25 C24 C28 O1 . . . . 12.5(4) no
C10 C15 C14 C13 . . . . -1.1(4) no
C9 N1 C5 C6 . . . . 170.86(18) no
C9 N1 C5 C4 . . . . -12.7(3) no
C9 N1 C8 O2 . . . . 6.4(3) no
C9 N1 C8 C7 . . . . -171.55(17) no
C9 C10 C11 C12 . . . . 177.5(2) no
C9 C10 C15 C14 . . . . -176.8(2) no
C8 C7 C6 C5 . . . . -0.2(2) no
C8 C7 C6 C1 . . . . -175.1(2) no
C8 C7 C25 C21 . . . . -65.5(2) no
C8 C7 C25 C24 . . . . 163.56(16) no
C8 C7 C22 C23 . . . . -157.29(18) no
C8 N1 C5 C6 . . . . -3.5(2) no
C8 N1 C5 C4 . . . . 173.0(2) no
C8 N1 C9 C10 . . . . 105.4(2) no
C24 C23 C22 C7 . . . . 23.7(2) no
C24 C23 C26 C27 . . . . -109.5(3) no
C12 C13 C14 C15 . . . . 0.7(4) no
C1 C6 C5 N1 . . . . 177.62(18) no
C1 C6 C5 C4 . . . . 0.7(3) no
C1 C2 C3 C4 . . . . 0.0(4) no
C22 C7 C6 C5 . . . . 123.58(19) no
C22 C7 C6 C1 . . . . -51.3(3) no
C22 C7 C25 C21 . . . . 174.19(18) no
C22 C7 C25 C24 . . . . 43.29(19) no
C22 C7 C8 O2 . . . . 57.1(3) no
C22 C7 C8 N1 . . . . -124.95(19) no
C22 C23 C24 C25 . . . . 3.8(2) no
C22 C23 C24 C28 . . . . 128.9(2) no
C22 C23 C26 C27 . . . . 131.3(3) no
C11 C10 C9 N1 . . . . 143.6(2) no
C11 C10 C15 C14 . . . . 0.8(3) no
C11 C12 C13 C14 . . . . -0.1(4) no
C15 C10 C9 N1 . . . . -38.9(3) no
C15 C10 C11 C12 . . . . -0.1(3) no
C20 C21 C25 C7 . . . . 111.5(2) no
C20 C21 C25 C24 . . . . -123.6(2) no
C20 C21 C16 C17 . . . . -1.0(3) no
C20 C19 C18 C17 . . . . 0.1(4) no
C16 C21 C25 C7 . . . . -68.5(3) no
C16 C21 C25 C24 . . . . 56.4(3) no
C16 C21 C20 C19 . . . . -0.3(3) no
C16 C17 C18 C19 . . . . -1.5(4) no
C13 C12 C11 C10 . . . . -0.2(4) no
C26 C23 C24 C25 . . . . -120.4(2) no
C26 C23 C24 C28 . . . . 4.6(3) no
C26 C23 C22 C7 . . . . 148.77(19) no
