A compact chemically driven [2]catenane rotary motor operated through alternate pumping and discharging.
Li, Anquan; Du, Zhenglin; Zhang, Shilong; Xie, Jialin; Li, Xia; Chen, Qing; Tang, Yisong; Chen, Jiawen; Zhu, Kelong; Chemical science 15 (2024) 14721–14725; doi:10.1039/d4sc04292a

data_1572343
_publ_section_title
;
 A compact chemically driven [2]catenane rotary motor operated through
 alternate pumping and discharging.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14721
_journal_page_last               14725
_journal_paper_doi               10.1039/d4sc04292a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C36 H45 N2 O3, C18.012 H36.047 O6'
_chemical_formula_sum            'C53.98 H79.93 N2 O9'
_chemical_formula_weight         900.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.908(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   45.143(3)
_cell_length_b                   10.3290(4)
_cell_length_c                   25.3390(7)
_cell_measurement_reflns_used    15919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.6000
_cell_measurement_theta_min      3.7830
_cell_volume                     11672.6(10)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         3.965
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_description       plate
_exptl_crystal_F_000             3919
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         10423
_refine_ls_number_restraints     524
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6600
_reflns_number_total             10423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04292a2.cif
_cod_data_source_block           234_a
_cod_depositor_comments
'Adding full bibliography for 1572343--1572344.cif.'
_cod_database_code               1572343
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C1A
 2.3 with sigma of 0.01
 C1D-C1C
 1.53 with sigma of 0.01
 C12-C16
 1.53 with sigma of 0.01
 C12-C1G
 1.53 with sigma of 0.01
 C15-O0
 1.4 with sigma of 0.01
 C0-C1
 1.5 with sigma of 0.01
 O0-C1
 1.4 with sigma of 0.01
 C28-O3
 1.4 with sigma of 0.01
 C1F-C1G
 1.53 with sigma of 0.01
 C21-O9
 1.4 with sigma of 0.01
 C20-O8
 1.4 with sigma of 0.01
 C21-C20
 1.53 with sigma of 0.01
 C22-O9
 1.4 with sigma of 0.01
 C22-C21
 2.3 with sigma of 0.01
 C1H-C36
 2.3 with sigma of 0.01
 O33-C1I
 2.3 with sigma of 0.01
 C1L-C1K
 1.53 with sigma of 0.01
 C1H-C1I
 1.5 with sigma of 0.01
 C01Z-C34
 1.5 with sigma of 0.01
 C1F-C12
 2.5 with sigma of 0.01
 C015-C00Y
 1.53 with sigma of 0.01
 C34-C01Z
 1.53 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C7: within 4A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 4A
C5 \\sim C0: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
C1D \\sim C23: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1F \\sim C25: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O10 \\sim O8: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
C1B \\sim C21: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1E \\sim C24: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1A \\sim C20: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C01J \\sim C00X \\sim C00U \\sim C00T \\sim C00P \\sim C00S \\sim C00W: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O7 \\sim O3: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
C10 \\sim C4: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
O4 \\sim O0: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
O9 \\sim O11: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
C1G \\sim C26: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1M \\sim C32: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1K \\sim C30: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1L \\sim C31: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1H \\sim C13: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1I \\sim C17: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C34 \\sim C1M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O002 \\sim C35: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
Uanis(C14) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C17) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C1H)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01Z) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O002) \\sim Ueq, Uanis(O33) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(O0)=Sof(O1)=Sof(O3)=Sof(O2)=Sof(C4)=Sof(HF)=Sof(HG)=Sof(C0)=Sof(HJ)=
 Sof(HK)=Sof(C1)=Sof(HP)=Sof(HQ)=Sof(C2)=Sof(HR)=Sof(HS)=Sof(H34C)=Sof(H34D)=
 Sof(C3)=Sof(HV)=Sof(HW)=Sof(C6)=Sof(HX)=Sof(HY)=Sof(H16)=Sof(H17)=Sof(C27)=
 Sof(H40)=Sof(H41)=Sof(C28)=Sof(H42)=Sof(H43)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=
 Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(C1K)=Sof(H1KA)=
 Sof(H1KB)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H34A)=Sof(H34B)=Sof(C5)=Sof(H2)=Sof(H3)=Sof(C7)=
 Sof(H4)=Sof(H5)=Sof(O4)=Sof(O5)=Sof(C8)=Sof(H6)=Sof(H7)=Sof(C9)=Sof(H8)=
 Sof(H9)=Sof(O6)=Sof(C10)=Sof(H10)=Sof(H11)=Sof(C11)=Sof(H12)=Sof(H13)=Sof(O7)=
 Sof(H14)=Sof(H15)=Sof(H18)=Sof(H19)=Sof(C19)=Sof(H36)=Sof(H37)=Sof(C18)=
 Sof(H38)=Sof(H39)=Sof(C12)=Sof(H44)=Sof(H45)=FVAR(1)
 Sof(O9)=Sof(O8)=Sof(C21)=Sof(H)=Sof(HA)=Sof(C20)=Sof(HH)=Sof(HI)=1-FVAR(2)
 Sof(O10)=Sof(C1A)=Sof(H22)=Sof(H23)=Sof(C1B)=Sof(H24)=Sof(H25)=Sof(O11)=FVAR(2)
 Sof(C22)=Sof(HB)=Sof(HC)=Sof(C23)=Sof(HL)=Sof(HM)=Sof(C26)=Sof(HN)=Sof(HO)=
 Sof(C25)=Sof(HT)=Sof(HU)=Sof(C24)=Sof(HZ)=Sof(H1)=1-FVAR(3)
 Sof(C1C)=Sof(H26)=Sof(H27)=Sof(C1D)=Sof(H28)=Sof(H29)=Sof(C1E)=Sof(H30)=
 Sof(H31)=Sof(C1F)=Sof(H32)=Sof(H33)=Sof(C1G)=Sof(H34)=Sof(H35)=FVAR(3)
 Sof(C14)=Sof(HD)=Sof(HE)=Sof(H20)=Sof(H21)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C21(H,HA), C00Y(H00A,H00B), C22(HB,HC), C36(H36A,H36B), C14(HD,HE), C015(H01A,
 H01B), C017(H01C,H01D), C29(H29A,H29B), C019(H01E,H01F), C4(HF,HG), C20(HH,HI),
  C31(H31A,H31B), C30(H30A,H30B), C0(HJ,HK), C17(H17A,H17B), C13(H13A,H13B),
 C23(HL,HM), C26(HN,HO), C1(HP,HQ), C2(HR,HS), C32(H32A,H32B), C01P(H01J,H01K),
 C34(H34A,H34B), C34(H34C,H34D), C01S(H01L,H01M), C25(HT,HU), C3(HV,HW), C6(HX,
 HY), C24(HZ,H1), C01Z(H01N,H01O), C5(H2,H3), C7(H4,H5), C8(H6,H7), C9(H8,H9),
 C10(H10,H11), C11(H12,H13), C15(H14,H15), C15(H16,H17), C16(H18,H19), C16(H20,
 H21), C1A(H22,H23), C1B(H24,H25), C1C(H26,H27), C1D(H28,H29), C1E(H30,H31),
 C1F(H32,H33), C1G(H34,H35), C19(H36,H37), C18(H38,H39), C27(H40,H41), C28(H42,
 H43), C12(H44,H45), C35(H35A,H35B), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C1J(H1JA,
 H1JB), C1K(H1KA,H1KB), C1L(H1LA,H1LB), C1M(H1MA,H1MB)
6.b Aromatic/amide H refined with riding coordinates:
 N005(H005), C00D(H00D), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J),
 C00O(H00O), C00P(H00P), C00U(H00U), C00W(H00W)
6.c Idealised Me refined as rotating group:
 C01J(H01G,H01H,H01I)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              68830
_shelx_hkl_checksum              34640
_shelx_fab_checksum              68266
_olex2_submission_special_instructions 'No special instructions were received'