Narcissistic chiral self-sorting of molecular face-rotating polyhedra.
Wang, Xinchang; Peng, Pixian; Xuan, Wei; Wang, Yu; Zhuang, Yongbin; Tian, Zhongqun; Cao, Xiaoyu; Organic & biomolecular chemistry 16 (2017) 34–37; doi:10.1039/c7ob02727c

data_7155997
_publ_section_title
;
 Narcissistic chiral self-sorting of molecular face-rotating polyhedra.
;
_journal_issue                   1
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              34
_journal_page_last               37
_journal_paper_doi               10.1039/c7ob02727c
_journal_volume                  16
_journal_year                    2017
_chemical_formula_moiety         'C300 H324 N12'
_chemical_formula_sum            'C300 H324 N12'
_chemical_formula_weight         4097.69
_chemical_melting_point          ?
_chemical_name_common            FRP-6
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_audit_update_record
;
2017-10-05 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   24.6800(9)
_cell_length_b                   24.6800(9)
_cell_length_c                   101.978(5)
_cell_measurement_reflns_used    12103
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      61.9330
_cell_measurement_theta_min      3.6510
_cell_volume                     53793(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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      100.01(10)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
  1 omega  -25.00   22.25   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299   37.0000 -150.0000 63

  2 omega  -44.00   34.00   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299   37.0000  -60.0000 104

  3 omega  -36.00   29.25   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299   37.0000 -180.0000 87

  4 omega  100.00  132.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  125.0000   60.0000 43

  5 omega   23.00   80.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  -30.0000  -30.0000 76

  6 omega   17.00  118.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  -61.0000 -180.0000 135

  7 omega   56.00  138.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481   77.0000  -30.0000 110

  8 omega   67.00  144.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481   15.0000  -90.0000 103

  9 omega   81.00  106.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481 -125.0000  -90.0000 34

 10 omega   29.00   54.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481   15.0000  -90.0000 34

 11 omega   -7.00   19.25   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9924   77.0000  -90.0000 35

 12 omega  -72.00  -45.00   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9924   77.0000  -90.0000 36

 13 omega   82.00  107.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  -94.0000 -120.0000 34

 14 omega   11.00   37.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  -94.0000 -120.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0088866000
_diffrn_orient_matrix_UB_12      0.0520978000
_diffrn_orient_matrix_UB_13      0.0061344000
_diffrn_orient_matrix_UB_21      0.0696600000
_diffrn_orient_matrix_UB_22      0.0358901000
_diffrn_orient_matrix_UB_23      0.0038563000
_diffrn_orient_matrix_UB_31      0.0160689000
_diffrn_orient_matrix_UB_32      0.0345894000
_diffrn_orient_matrix_UB_33      -0.0132452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_limit_l_min       -119
_diffrn_reflns_number            76208
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.561
_diffrn_reflns_theta_min         3.582
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13248
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         20063
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.1260
_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/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3615
_refine_ls_wR_factor_ref         0.4099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9917
_reflns_number_total             20063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ob02727c2.cif
_cod_data_source_block           rac-DPEDA-FRP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7155997--7155998.cif.
;
_cod_database_code               7155997
_shelxl_version_number           2013-2
_cell_oxdiff_angle_alpha         89.968(2)
_cell_oxdiff_angle_beta          90.121(2)
_cell_oxdiff_angle_gamma         119.956(5)
_cell_oxdiff_length_a            24.6855(12)
_cell_oxdiff_length_b            24.6495(12)
_cell_oxdiff_length_c            102.0368(17)
_cell_oxdiff_measurement_reflns_used 12275
_cell_oxdiff_volume              53793(3)
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1B-C18
 1.54 with sigma of 0.02
 C1B-C78
 2.52 with sigma of 0.02
 C72-C30
 1.54 with sigma of 0.02
 C4AA-C3AA
 1.55 with sigma of 0.02
 C72-C4AA
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C66, C87, C103, C1D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C76, C90, C1, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30, C72, C3AA, C4AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C78, C18, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C95, C2AA, C5AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C67, C85, C96, C1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C106, C89, C73, C82
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C80, C119, C0AA, C1AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C80 \\sim C119 \\sim C0AA \\sim C1AA: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C73 \\sim C82 \\sim C106 \\sim C89: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C77 \\sim C95 \\sim C2AA \\sim C5AA: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C67 \\sim C85 \\sim C96 \\sim C1A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C66 \\sim C87 \\sim C103 \\sim C1D: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C47 \\sim C76 \\sim C90 \\sim C1: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C27 \\sim C78 \\sim C18 \\sim C1B: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C30 \\sim C72 \\sim C3AA \\sim C4AA: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
5.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12), C31(H31), C56(H56)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C30(H30a,H30b), C47(H47a,H47b), C66(H66a,H66b), C67(H67a,
 H67b), C72(H72a,H72b), C73(H73a,H73b), C76(H76a,H76b), C77(H77a,H77b),
 C78(H78a,H78b), C80(H80a,H80b), C82(H82a,H82b), C85(H85a,H85b), C87(H87a,H87b),
  C89(H89a,H89b), C90(H90a,H90b), C95(H95a,H95b), C96(H96a,H96b), C103(H10a,
 H10b), C119(H11a,H11b), C18(H18a,H18b), C3AA(H3Aa,H3Ab), C2AA(H2Aa,H2Ab),
 C0AA(H0Aa,H0Ab)
5.c Me refined with riding coordinates:
 C106(H10c,H10d,H10e), C1A(H1Aa,H1Ab,H1Ac), C1(H1a,H1b,H1c), C1B(H1Ba,H1Bb,
 H1Bc), C1D(H1Da,H1Db,H1Dc), C4AA(H4Aa,H4Ab,H4Ac), C1AA(H1Ad,H1Ae,H1Af),
 C5AA(H5Aa,H5Ab,H5Ac)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C29(H29), C33(H33), C37(H37), C40(H40), C46(H46), C48(H48), C53(H53),
  C54(H54), C58(H58), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C68(H68), C70(H70), C71(H71), C74(H74), C75(H75), C79(H79), C83(H83), C92(H92),
  C100(H100)
;
_olex2_submission_special_instructions 'No special instructions were received'