Is the kernel-staples match a key-lock match?
Zhuang, Shengli; Liao, Lingwen; Zhao, Yan; Yuan, Jinyun; Yao, Chuanhao; Liu, Xu; Li, Jin; Deng, Haiteng; Yang, Jinlong; Wu, Zhikun; Chemical science 9 (2018) 2437–2442; doi:10.1039/c7sc05019d

data_1548829
_publ_section_title
;
 Is the kernel-staples match a key-lock match?
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              2437
_journal_page_last               2442
_journal_paper_doi               10.1039/c7sc05019d
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C260 H338 Au42 S26'
_chemical_formula_sum            'C260 H338 Au42 S26'
_chemical_formula_weight         12569.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2017-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-11-23 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                67.732(3)
_cell_angle_beta                 76.940(2)
_cell_angle_gamma                84.496(3)
_cell_formula_units_Z            2
_cell_length_a                   24.328(2)
_cell_length_b                   24.845(3)
_cell_length_c                   32.217(3)
_cell_measurement_reflns_used    9626
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.262
_cell_measurement_theta_min      2.421
_cell_volume                     17553(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            158151
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    17.661
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.233
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11264
_refine_diff_density_max         4.854
_refine_diff_density_min         -5.691
_refine_diff_density_rms         0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3029
_refine_ls_number_reflns         86773
_refine_ls_number_restraints     1707
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0824P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                51732
_reflns_number_total             86773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc05019d2.cif
_cod_data_source_block           20170112zhongkeda_au42_0m_a
_cod_depositor_comments          'Adding full bibliography for 1548829.cif.'
_cod_database_code               1548829
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C24 = C29-C27 = C30-C27 = C28-C27 = C227-C224 = C260-C227 = C228-C227 =
 C229-C227 = C77-C74 = C80-C77 = C78-C77 = C79-C77 = C97-C100 = C99-C97 = C98-
 C97 = C97-C94
 1.53 with sigma of 0.02
 C227-C224 = C260-C227 = C229-C227 = C228-C227
 1.53 with sigma of 0.02
 C27-C24 = C28-C27 = C30-C27 = C29-C27
 1.53 with sigma of 0.02
 C29-C28 = C28-C30 = C29-C30
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C74 \\sim C77 \\sim C80 \\sim C79 \\sim C78: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C224 \\sim C227 \\sim C260 \\sim C229 \\sim C228: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C24 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C77 \\sim C78 \\sim C80 \\sim C79 \\sim C74: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C114 \\sim C117 \\sim C119 \\sim C120 \\sim C118: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C194 \\sim C197 \\sim C200 \\sim C199 \\sim C198: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(C75) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C81) \\sim Ueq, Uanis(C192) \\sim Ueq, Uanis(C151) \\sim Ueq, Uanis(C211)
\\sim Ueq, Uanis(C175) \\sim Ueq, Uanis(C254) \\sim Ueq, Uanis(C251) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C194) \\sim Ueq, Uanis(C191)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C153)
\\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C230) \\sim Ueq,
Uanis(C165) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C183) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C252) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C221) \\sim Ueq,
Uanis(C132) \\sim Ueq, Uanis(C231) \\sim Ueq, Uanis(C233) \\sim Ueq,
Uanis(C204) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C208) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C234) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C235) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C102)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C142) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C202) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C205)
\\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C185) \\sim Ueq,
Uanis(C71) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C193) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C195) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C196)
\\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C243) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C145)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C244) \\sim Ueq, Uanis(C85) \\sim Ueq,
Uanis(C154) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C256) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C187) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C209)
\\sim Ueq, Uanis(C255) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C67) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C173) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C134)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C156) \\sim Ueq, Uanis(C225) \\sim Ueq,
Uanis(C250) \\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C215) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C135) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C240) \\sim Ueq,
Uanis(C168) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C223) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C222) \\sim Ueq,
Uanis(C253) \\sim Ueq, Uanis(C169) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C241) \\sim Ueq,
Uanis(C188) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C197) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C236) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C103)
\\sim Ueq, Uanis(C242) \\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(C163) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C213)
\\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C128) \\sim Ueq,
Uanis(C44) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C232) \\sim Ueq, Uanis(C167)
\\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C226) \\sim Ueq, Uanis(C216) \\sim Ueq,
Uanis(C189) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C186)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C245) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C138)
\\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C148) \\sim Ueq,
Uanis(C217) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C246)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C157) \\sim Ueq, Uanis(C149) \\sim Ueq,
Uanis(C190) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C178) \\sim Ueq, Uanis(C227) \\sim Ueq, Uanis(C139) \\sim Ueq,
Uanis(C79) \\sim Ueq, Uanis(C218) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C113)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C237) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C257) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C150)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C180) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C219) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C140)
\\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C247) \\sim Ueq, Uanis(C238) \\sim Ueq, Uanis(C258) \\sim Ueq,
Uanis(C220) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(C198) \\sim Ueq,
Uanis(C117) \\sim Ueq, Uanis(C248) \\sim Ueq, Uanis(C259) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C249) \\sim Ueq, Uanis(C199) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C239) \\sim Ueq, Uanis(C200)
\\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C228)
\\sim Ueq, Uanis(C229) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C260) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C228(H22D,H22E,H22F)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C22(H22), C23(H23), C25(H25), C26(H26), C32(H32), C33(H33), C35(H35), C36(H36),
  C42(H42), C43(H43), C45(H45), C46(H46), C52(H52), C53(H53), C55(H55),
 C56(H56), C62(H62), C63(H63), C65(H65), C66(H66), C72(H72), C73(H73), C75(H75),
  C76(H76), C82(H82), C83(H83), C85(H85), C86(H86), C92(H92), C93(H93),
 C95(H95), C96(H96), C102(H102), C103(H103), C105(H105), C106(H106), C112(H112),
  C113(H113), C115(H115), C116(H116), C122(H122), C123(H123), C125(H125),
 C126(H126), C132(H132), C133(H133), C135(H135), C136(H136), C142(H142),
 C143(H143), C145(H145), C146(H146), C152(H152), C153(H153), C155(H155),
 C156(H156), C162(H162), C163(H163), C165(H165), C166(H166), C172(H172),
 C173(H173), C175(H175), C176(H176), C182(H182), C183(H183), C185(H185),
 C186(H186), C192(H192), C193(H193), C195(H195), C196(H196), C202(H202),
 C203(H203), C205(H205), C206(H206), C212(H212), C213(H213), C215(H215),
 C216(H216), C222(H222), C223(H223), C225(H225), C226(H226), C231(H231),
 C232(H232), C234(H234), C235(H235), C241(H241), C242(H242), C244(H244),
 C245(H245), C251(H251), C252(H252), C254(H254), C255(H255)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C),
 C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C108(H10G,H10H,
 H10I), C109(H10J,H10K,H10L), C110(H11A,H11B,H11C), C118(H11D,H11E,H11F),
 C119(H11G,H11H,H11I), C120(H12A,H12B,H12C), C128(H12D,H12E,H12F), C129(H12G,
 H12H,H12I), C130(H13A,H13B,H13C), C138(H13D,H13E,H13F), C139(H13G,H13H,H13I),
 C140(H14A,H14B,H14C), C148(H14D,H14E,H14F), C149(H14G,H14H,H14I), C150(H15A,
 H15B,H15C), C158(H15D,H15E,H15F), C159(H15G,H15H,H15I), C160(H16A,H16B,H16C),
 C168(H16D,H16E,H16F), C169(H16G,H16H,H16I), C170(H17A,H17B,H17C), C178(H17D,
 H17E,H17F), C179(H17G,H17H,H17I), C180(H18D,H18E,H18F), C188(H18G,H18H,H18I),
 C189(H18J,H18K,H18L), C190(H19D,H19E,H19F), C198(H19G,H19H,H19I), C199(H19J,
 H19K,H19L), C200(H20D,H20E,H20F), C208(H20G,H20H,H20I), C209(H20J,H20K,H20L),
 C210(H21A,H21B,H21C), C218(H21D,H21E,H21F), C219(H21G,H21H,H21I), C220(H22A,
 H22B,H22C), C229(H22G,H22H,H22I), C237(H23A,H23B,H23C), C238(H23D,H23E,H23F),
 C239(H23G,H23H,H23I), C247(H24A,H24B,H24C), C248(H24D,H24E,H24F), C249(H24G,
 H24H,H24I), C257(H25A,H25B,H25C), C258(H25D,H25E,H25F), C259(H25G,H25H,H25I),
 C260(H26A,H26B,H26C)
;
_shelx_res_checksum              20636
_shelx_fab_checksum              52884
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'