#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:16:14 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564609.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_1564609
loop_
_publ_author_name
'Li, Menglian'
'Li, Shaorui'
'Zhang, Kexin'
'Chi, Xin'
'Zhou, Hang'
'Xu, Hai-Bing'
'Zhang, Yuexing'
'Li, Quan'
'Wang, Dong'
'Zeng, Ming-Hua'
_publ_section_title
;
 Coordination-directed self-assembly of molecular motors: towards a
 two-wheel drive nanocar.
;
_journal_issue                   39
_journal_name_full               Nanoscale
_journal_page_first              16748
_journal_page_last               16754
_journal_paper_doi               10.1039/d1nr05046j
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C54 H44 Ag1 N4 O4'
_chemical_formula_sum            'C54 H44 Ag N4 O4'
_chemical_formula_weight         922.82
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-07 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.801(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.1630(11)
_cell_length_b                   17.6194(7)
_cell_length_c                   7.3988(3)
_cell_measurement_reflns_used    5791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0460
_cell_measurement_theta_min      2.7310
_cell_volume                     4969.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15454
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         2.318
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53769
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0454P)²+2.2746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3404
_reflns_number_total             4418
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nr05046j2.cif
_cod_data_source_block           z_sq
_cod_depositor_comments
'Adding full bibliography for 1564608--1564609.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564609
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.4996(3) 0.4930(7) 0.9833(15) 0.0963(12) Uani 0.5 1 d . . P . .
O28 O 0.21338(4) 0.57532(10) 0.5791(2) 0.0630(4) Uani 1 1 d . . . . .
O30 O 0.23277(5) 0.65253(11) 0.3142(2) 0.0687(5) Uani 1 1 d . . . . .
C10 C 0.27152(6) 0.62530(13) 0.5667(3) 0.0516(5) Uani 1 1 d . . . . .
N23 N 0.43728(6) 0.47207(15) 0.8353(3) 0.0711(6) Uani 1 1 d . . . . .
C11 C 0.24596(6) 0.58410(13) 0.6613(3) 0.0544(6) Uani 1 1 d . . . . .
C2 C 0.30571(6) 0.63224(13) 0.6522(3) 0.0534(5) Uani 1 1 d . . . . .
C9 C 0.26500(6) 0.66351(13) 0.3960(3) 0.0564(6) Uani 1 1 d . . . . .
C19 C 0.39356(6) 0.56500(15) 0.7288(3) 0.0571(6) Uani 1 1 d . . . . .
C14 C 0.31231(6) 0.60215(15) 0.8282(4) 0.0609(6) Uani 1 1 d . . . . .
H14 H 0.334317 0.608468 0.885878 0.073 Uiso 1 1 calc R U . . .
C12 C 0.25400(7) 0.55367(15) 0.8296(4) 0.0629(6) Uani 1 1 d . . . . .
H12 H 0.237264 0.525736 0.888162 0.075 Uiso 1 1 calc R U . . .
C15 C 0.42607(6) 0.54282(17) 0.8083(3) 0.0604(6) Uani 1 1 d . . . . .
N24 N 0.47733(6) 0.61185(17) 0.9405(4) 0.0881(8) Uani 1 1 d . . . . .
C3 C 0.33167(6) 0.67457(14) 0.5646(4) 0.0580(6) Uani 1 1 d . . . . .
C4 C 0.36801(6) 0.69295(15) 0.6237(4) 0.0640(7) Uani 1 1 d . . . . .
C18 C 0.39268(6) 0.64812(15) 0.7107(4) 0.0640(7) Uani 1 1 d . . . . .
C13 C 0.28728(7) 0.56472(16) 0.9126(4) 0.0640(6) Uani 1 1 d . . . . .
H13 H 0.292154 0.545777 1.028444 0.077 Uiso 1 1 calc R U . . .
C8 C 0.28968(7) 0.70916(15) 0.3249(4) 0.0646(7) Uani 1 1 d . . . . .
H8 H 0.284393 0.735694 0.218355 0.078 Uiso 1 1 calc R U . . .
C20 C 0.37142(7) 0.50700(14) 0.6681(4) 0.0609(6) Uani 1 1 d . . . . .
H20 H 0.349940 0.517478 0.608566 0.073 Uiso 1 1 calc R U . . .
C7 C 0.32280(7) 0.71620(14) 0.4112(4) 0.0630(6) Uani 1 1 d . . . . .
C21 C 0.38230(7) 0.43314(16) 0.6990(4) 0.0678(7) Uani 1 1 d . . . . .
H21 H 0.367522 0.393221 0.664153 0.081 Uiso 1 1 calc R U . . .
C29 C 0.18817(7) 0.53139(18) 0.6698(5) 0.0763(8) Uani 1 1 d . . . . .
H29A H 0.166972 0.527721 0.594906 0.114 Uiso 1 1 calc R U . . .
H29B H 0.183218 0.555441 0.782117 0.114 Uiso 1 1 calc R U . . .
H29C H 0.197368 0.481452 0.693300 0.114 Uiso 1 1 calc R U . . .
C31 C 0.22475(8) 0.69163(17) 0.1481(4) 0.0724(7) Uani 1 1 d . . . . .
H31A H 0.241178 0.677004 0.060295 0.109 Uiso 1 1 calc R U . . .
H31B H 0.226272 0.745377 0.168277 0.109 Uiso 1 1 calc R U . . .
H31C H 0.201415 0.678771 0.104249 0.109 Uiso 1 1 calc R U . . .
C16 C 0.44599(6) 0.61068(18) 0.8504(4) 0.0702(7) Uani 1 1 d . . . . .
C22 C 0.41485(8) 0.41775(18) 0.7811(4) 0.0731(8) Uani 1 1 d . . . . .
H22 H 0.421361 0.367362 0.799311 0.088 Uiso 1 1 calc R U . . .
C6 C 0.35246(8) 0.76683(17) 0.3625(5) 0.0774(8) Uani 1 1 d . . . . .
H6A H 0.344092 0.816972 0.327693 0.093 Uiso 1 1 calc R U . . .
H6B H 0.365327 0.745397 0.264820 0.093 Uiso 1 1 calc R U . . .
C17 C 0.42691(7) 0.67459(17) 0.7915(5) 0.0754(8) Uani 1 1 d . . . . .
C5 C 0.37534(7) 0.76953(16) 0.5413(5) 0.0785(9) Uani 1 1 d . . . . .
H5 H 0.400223 0.774105 0.515996 0.094 Uiso 1 1 calc R U . . .
C32 C 0.36394(9) 0.83583(18) 0.6588(6) 0.0964(11) Uani 1 1 d . . . . .
H32A H 0.338787 0.838620 0.654910 0.145 Uiso 1 1 calc R U . . .
H32B H 0.373276 0.882348 0.613798 0.145 Uiso 1 1 calc R U . . .
H32C H 0.372594 0.828049 0.781441 0.145 Uiso 1 1 calc R U . . .
C27 C 0.44132(9) 0.7444(2) 0.8299(7) 0.1093(13) Uani 1 1 d . . . . .
H27 H 0.429688 0.788761 0.794509 0.131 Uiso 1 1 calc R U . . .
C25 C 0.49038(10) 0.6810(3) 0.9740(6) 0.1156(14) Uani 1 1 d . . . . .
H25 H 0.512141 0.684535 1.035717 0.139 Uiso 1 1 calc R U . . .
C26 C 0.47371(10) 0.7470(3) 0.9231(7) 0.1251(16) Uani 1 1 d . . . . .
H26 H 0.484121 0.793544 0.951000 0.150 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'
Ag Ag 0.1306 4.2820 '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
_geom_angle_publ_flag
Ag1 Ag1 N24 114(4) 5_667 5_667 ?
Ag1 Ag1 N24 58(4) 5_667 . ?
N24 Ag1 N24 172.0(5) 5_667 . ?
Ag1 Ag1 N23 116(4) 5_667 . ?
N24 Ag1 N23 110.4(5) 5_667 . ?
N24 Ag1 N23 75.1(4) . . ?
C11 O28 C29 118.1(2) . . ?
C9 O30 C31 117.8(2) . . ?
C11 C10 C2 117.3(2) . . ?
C11 C10 C9 125.1(2) . . ?
C2 C10 C9 117.6(2) . . ?
C15 N23 C22 115.5(2) . . ?
C15 N23 Ag1 102.2(3) . . ?
C22 N23 Ag1 142.3(3) . . ?
O28 C11 C12 121.1(2) . . ?
O28 C11 C10 117.9(2) . . ?
C12 C11 C10 121.0(2) . . ?
C14 C2 C3 121.3(2) . . ?
C14 C2 C10 119.5(2) . . ?
C3 C2 C10 119.0(2) . . ?
O30 C9 C8 122.7(2) . . ?
O30 C9 C10 115.9(2) . . ?
C8 C9 C10 121.4(2) . . ?
C20 C19 C15 116.3(2) . . ?
C20 C19 C18 133.9(2) . . ?
C15 C19 C18 109.4(2) . . ?
C13 C14 C2 120.9(2) . . ?
C13 C14 H14 119.5 . . ?
C2 C14 H14 119.5 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N23 C15 C19 126.6(3) . . ?
N23 C15 C16 125.6(2) . . ?
C19 C15 C16 107.8(2) . . ?
C25 N24 C16 115.0(3) . . ?
C25 N24 Ag1 127.1(4) . 5_667 ?
C16 N24 Ag1 118.0(4) . 5_667 ?
C25 N24 Ag1 132.8(4) . . ?
C16 N24 Ag1 111.9(3) . . ?
Ag1 N24 Ag1 8.0(5) 5_667 . ?
C7 C3 C2 120.4(2) . . ?
C7 C3 C4 108.5(2) . . ?
C2 C3 C4 130.4(2) . . ?
C18 C4 C3 129.1(2) . . ?
C18 C4 C5 124.7(2) . . ?
C3 C4 C5 105.5(2) . . ?
C4 C18 C19 129.1(2) . . ?
C4 C18 C17 125.5(3) . . ?
C19 C18 C17 105.1(2) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C21 C20 C19 117.9(2) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C3 C7 C8 120.7(2) . . ?
C3 C7 C6 110.9(2) . . ?
C8 C7 C6 128.4(2) . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
O28 C29 H29A 109.5 . . ?
O28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N24 C16 C17 125.5(3) . . ?
N24 C16 C15 124.6(3) . . ?
C17 C16 C15 109.8(2) . . ?
N23 C22 C21 122.8(3) . . ?
N23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C7 C6 C5 102.3(2) . . ?
C7 C6 H6A 111.3 . . ?
C5 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
C5 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
C27 C17 C16 117.4(3) . . ?
C27 C17 C18 134.5(3) . . ?
C16 C17 C18 107.9(2) . . ?
C4 C5 C32 112.8(3) . . ?
C4 C5 C6 102.1(2) . . ?
C32 C5 C6 110.1(2) . . ?
C4 C5 H5 110.5 . . ?
C32 C5 H5 110.5 . . ?
C6 C5 H5 110.5 . . ?
C5 C32 H32A 109.5 . . ?
C5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C27 C26 118.1(4) . . ?
C17 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
N24 C25 C26 124.0(3) . . ?
N24 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 0.349(17) 5_667 ?
Ag1 N24 2.111(13) 5_667 ?
Ag1 N24 2.277(13) . ?
Ag1 N23 2.597(11) . ?
O28 C11 1.366(3) . ?
O28 C29 1.428(3) . ?
O30 C9 1.358(3) . ?
O30 C31 1.429(3) . ?
C10 C11 1.426(3) . ?
C10 C2 1.427(3) . ?
C10 C9 1.442(3) . ?
N23 C15 1.330(4) . ?
N23 C22 1.333(4) . ?
C11 C12 1.377(4) . ?
C2 C14 1.417(3) . ?
C2 C3 1.422(4) . ?
C9 C8 1.364(4) . ?
C19 C20 1.387(4) . ?
C19 C15 1.402(3) . ?
C19 C18 1.471(4) . ?
C14 C13 1.340(4) . ?
C14 H14 0.9300 . ?
C12 C13 1.397(4) . ?
C12 H12 0.9300 . ?
C15 C16 1.443(4) . ?
N24 C25 1.334(5) . ?
N24 C16 1.341(3) . ?
C3 C7 1.379(4) . ?
C3 C4 1.470(3) . ?
C4 C18 1.366(4) . ?
C4 C5 1.512(4) . ?
C18 C17 1.485(4) . ?
C13 H13 0.9300 . ?
C8 C7 1.394(4) . ?
C8 H8 0.9300 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9300 . ?
C7 C6 1.499(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C16 C17 1.399(4) . ?
C22 H22 0.9300 . ?
C6 C5 1.550(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C17 C27 1.372(5) . ?
C5 C32 1.532(5) . ?
C5 H5 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C27 C26 1.386(5) . ?
C27 H27 0.9300 . ?
C25 C26 1.370(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
