Assembled molecular face-rotating polyhedra to transfer chirality from two to three dimensions
Xinchang Wang; Yu Wang; Huayan Yang; Hongxun Fang; Ruixue Chen; Yibin Sun; Nanfeng Zheng; Kai Tan; Xin Lu; Zhongqun Tian; Xiaoyu Cao; Nature Communications 7 (2016) 12469–; doi:10.1038/ncomms12469

data_1548370
_publ_section_title
;
 Assembled molecular face-rotating polyhedra to transfer chirality from
 two to three dimensions
;
_journal_name_full               'Nature Communications'
_journal_page_first              12469
_journal_paper_doi               10.1038/ncomms12469
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C228 H288 N12'
_chemical_formula_sum            'C228 H288 N12'
_chemical_formula_weight         3196.69
_chemical_melting_point          ?
_chemical_name_common            (CCCC)-1&(AAAA)-1
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.2288(13)
_cell_angle_beta                 72.5101(15)
_cell_angle_gamma                75.3058(15)
_cell_formula_units_Z            2
_cell_length_a                   20.8082(4)
_cell_length_b                   24.0721(4)
_cell_length_c                   26.2995(4)
_cell_measurement_reflns_used    36588
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.9310
_cell_measurement_theta_min      3.6860
_cell_volume                     12090.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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 0.930
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80270
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.737
_diffrn_reflns_theta_min         3.274
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92557
_exptl_absorpt_correction_type   none
_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    0.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   'Not measured'
_exptl_transmission_factor_min   'Not measured'
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2256
_refine_ls_number_reflns         40703
_refine_ls_number_restraints     349
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0955
_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/[\s^2^(Fo^2^)+(0.1995P)^2^+3.3490P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2889
_refine_ls_wR_factor_ref         0.3075
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                31759
_reflns_number_total             40703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms12469-s2.cif
_cod_data_source_block           1
_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 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               1548370
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.864
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H6BD,H6BE,H6AB,H6AC,H6CF,H6CG} of C6, All C(H,H) groups,
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H4AA,H4AB,H4AC,H4AD,H4AE,H4AF} of C4AA, {H19J,H19K,
  H19L,H19M,H19N,H19O} of C194
2. Restrained distances
 C6-C3
 1.54 with sigma of 0.02
 C1Q-C157
 1.54 with sigma of 0.02
 C10-C0CB
 1.54 with sigma of 0.02
 C1R-C1Q
 1.54 with sigma of 0.02
 C1P-C177
 1.54 with sigma of 0.02
 C269-C1P
 2.55 with sigma of 0.02
 C246-C177
 1.54 with sigma of 0.02
 C10-C246
 2.55 with sigma of 0.02
 C246-C0CB
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C152, C229, C6, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C171, C203, C211, C231
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C117, C154, C215, C242
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C169, C227, C238, C2BA, C4, C5, C2BB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C123, C170, C5CA, C2, C9AA, C2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C157, C201, C232, C4AA, C1Q, C1R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C6BA, C9BA, C267, C1B, C239, C1A, C192
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C177, C246, C0CA, C1P, C0CB, C269, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C152 \\sim C229 \\sim C6 \\sim C3: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C171 \\sim C203 \\sim C211 \\sim C231: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C117 \\sim C154 \\sim C215 \\sim C242: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C169 \\sim C227 \\sim C238 \\sim C2BA \\sim C4 \\sim C5 \\sim C2BB: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C123 \\sim C170 \\sim C5CA \\sim C2 \\sim C9AA \\sim C2A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C157 \\sim C201 \\sim C232 \\sim C4AA \\sim C1Q \\sim C1R: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C9BA \\sim C6BA \\sim C267 \\sim C1B \\sim C239 \\sim C1A \\sim C192: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C177 \\sim C246 \\sim C0CA \\sim C1P \\sim C0CB \\sim C269 \\sim C10: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C226) = Uanis(C9)
Uanis(C245) = Uanis(C1C)
Uanis(C3BA) = Uanis(C3BB)
Uanis(C236) = Uanis(C1J)
Uanis(C266) = Uanis(C1M)
Uanis(C223) = Uanis(C1N)
Uanis(C11) = Uanis(C11A)
Uanis(C3) = Uanis(C3A)
Uanis(C3) = Uanis(C4BA)
Uanis(C1T) = Uanis(C4CA)
Uanis(C268) = Uanis(C8)
Uanis(C153) = Uanis(C1I)
Uanis(C5CA) = Uanis(C9AA)
Uanis(C227) = Uanis(C4)
Uanis(C238) = Uanis(C5)
Uanis(C2BA) = Uanis(C2BB)
Uanis(C269) = Uanis(C10)
Uanis(C0CA) = Uanis(C0CB)
Uanis(C2) = Uanis(C2A)
Uanis(C269) = Uanis(C2)
Uanis(C201) = Uanis(C1Q)
Uanis(C232) = Uanis(C1R)
Uanis(C255) = Uanis(C1O)
Uanis(C239) = Uanis(C1A)
Uanis(C267) = Uanis(C1B)
Uanis(C9BA) = Uanis(C6BA)
Uanis(C3AA) = Uanis(C3AB)
Uanis(C216) = Uanis(C1E)
Uanis(C246) = Uanis(C1P)
5. Others
 Sof(H18O)=Sof(H18P)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=1-FVAR(1)
 Sof(H18M)=Sof(H18N)=Sof(C226)=Sof(H22G)=Sof(H22H)=Sof(H22I)=FVAR(1)
 Sof(H19F)=Sof(H19G)=Sof(C1A)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(C6BA)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=1-FVAR(2)
 Sof(H19D)=Sof(H19E)=Sof(C239)=Sof(H23O)=Sof(H23P)=Sof(C267)=Sof(H26D)=
 Sof(H26E)=Sof(C9BA)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=FVAR(2)
 Sof(H24C)=Sof(H24D)=Sof(C1C)=Sof(H1CC)=Sof(H1CD)=Sof(H1CE)=1-FVAR(3)
 Sof(H24A)=Sof(H24B)=Sof(C245)=Sof(H24H)=Sof(H24I)=Sof(H24J)=FVAR(3)
 Sof(H16E)=Sof(H16F)=Sof(C3AB)=Sof(H3AC)=Sof(H3AD)=Sof(C1E)=Sof(H1EA)=
 Sof(H1EB)=Sof(H1EC)=1-FVAR(4)
 Sof(H16C)=Sof(H16D)=Sof(C216)=Sof(H21I)=Sof(H21J)=Sof(H21K)=Sof(C3AA)=
 Sof(H3AA)=Sof(H3AB)=FVAR(4)
 Sof(C1I)=Sof(H1I)=1-FVAR(5)
 Sof(C153)=Sof(H153)=FVAR(5)
 Sof(H21C)=Sof(H21D)=Sof(C3BB)=Sof(H3BD)=Sof(H3BE)=Sof(H3BF)=1-FVAR(6)
 Sof(H21A)=Sof(H21B)=Sof(C3BA)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=FVAR(6)
 Sof(H18S)=Sof(H18T)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=1-FVAR(7)
 Sof(H18Q)=Sof(H18R)=Sof(C236)=Sof(H23J)=Sof(H23K)=Sof(H23L)=FVAR(7)
 Sof(H19T)=Sof(H19U)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=1-FVAR(8)
 Sof(H19R)=Sof(H19S)=Sof(C266)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(8)
 Sof(H20L)=Sof(H20M)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=Sof(C1O)=Sof(H1OA)=Sof(H1OB)=
 Sof(H1OC)=1-FVAR(9)
 Sof(H20J)=Sof(H20K)=Sof(C223)=Sof(H22C)=Sof(H22D)=Sof(C255)=Sof(H25F)=
 Sof(H25G)=Sof(H25H)=FVAR(9)
 Sof(H17S)=Sof(H17T)=Sof(C246)=Sof(H24K)=Sof(H24L)=Sof(C0CB)=Sof(H0CC)=
 Sof(H0CD)=Sof(C10)=Sof(H10C)=Sof(H10D)=Sof(H10E)=1-FVAR(10)
 Sof(H17Q)=Sof(H17R)=Sof(C0CA)=Sof(H0CA)=Sof(H0CB)=Sof(C1P)=Sof(H1PA)=
 Sof(H1PB)=Sof(C269)=Sof(H26I)=Sof(H26J)=Sof(H26K)=FVAR(10)
 Sof(H15K)=Sof(H15L)=Sof(H4AD)=Sof(H4AE)=Sof(H4AF)=Sof(C1Q)=Sof(H1QA)=
 Sof(H1QB)=Sof(C1R)=Sof(H1RA)=Sof(H1RB)=1-FVAR(11)
 Sof(H15I)=Sof(H15J)=Sof(C201)=Sof(H20A)=Sof(H20B)=Sof(C232)=Sof(H23F)=
 Sof(H23G)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(11)
 Sof(H21N)=Sof(H21O)=Sof(C11A)=Sof(H11H)=Sof(H11I)=Sof(H11J)=1-FVAR(12)
 Sof(H21L)=Sof(H21M)=Sof(C11)=Sof(H11E)=Sof(H11F)=Sof(H11G)=FVAR(12)
 Sof(H17C)=Sof(H17D)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=Sof(C2A)=Sof(H2AC)=
 Sof(H2AD)=Sof(H2AE)=1-FVAR(13)
 Sof(H17A)=Sof(H17B)=Sof(C5CA)=Sof(H5CA)=Sof(H5CB)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=FVAR(13)
 Sof(H16O)=Sof(H16P)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(C2BB)=Sof(H2BD)=Sof(H2BE)=Sof(H2BF)=1-FVAR(14)
 Sof(H16M)=Sof(H16N)=Sof(C227)=Sof(H22J)=Sof(H22K)=Sof(C238)=Sof(H23M)=
 Sof(H23N)=Sof(C2BA)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=FVAR(14)
 Sof(H19M)=Sof(H19N)=Sof(H19O)=Sof(H1UC)=Sof(H1UD)=Sof(C4CA)=Sof(H4CA)=
 Sof(H4CB)=1-FVAR(15)
 Sof(H19J)=Sof(H19K)=Sof(H19L)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(H1UA)=
 Sof(H1UB)=FVAR(15)
 Sof(H1BF)=Sof(H1BG)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(16)
 Sof(H1AD)=Sof(H1AE)=Sof(C268)=Sof(H26F)=Sof(H26G)=Sof(H26H)=FVAR(16)
 Fixed Sof: H6BD(0.33333) H6BE(0.33333) H6AB(0.33333) H6AC(0.33333)
 H6CF(0.33333) H6CG(0.33333) C3(0.33333) H3A(0.33333) H3B(0.33333) H3C(0.33333)
 C3A(0.33333) H3AE(0.33333) H3AF(0.33333) H3AG(0.33333) C4BA(0.33333)
 H4BA(0.33333) H4BB(0.33333) H4BC(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C22(H22A,H22B), C23(H23A,H23B), C30(H30A,H30B), C33(H33A,
 H33B), C2AA(H2AA,H2AB), C55(H55A,H55B), C56(H56A,H56B), C59(H59A,H59B),
 C80(H80A,H80B), C84(H84A,H84B), C99(H99A,H99B), C106(H10A,H10B), C114(H11A,
 H11B), C117(H11C,H11D), C122(H12A,H12B), C123(H12C,H12D), C126(H12E,H12F),
 C127(H12G,H12H), C133(H13A,H13B), C140(H14A,H14B), C141(H14C,H14D), C142(H14E,
 H14F), C143(H14G,H14H), C148(H14I,H14J), C149(H14K,H14L), C1CA(H1CA,H1CB),
 C152(H15A,H15B), C154(H15C,H15D), C155(H15E,H15F), C156(H15G,H15H), C157(H15I,
 H15J), C157(H15K,H15L), C2CA(H2CA,H2CB), C161(H16A,H16B), C162(H16C,H16D),
 C162(H16E,H16F), C163(H16G,H16H), C165(H16I,H16J), C168(H16K,H16L), C169(H16M,
 H16N), C169(H16O,H16P), C170(H17A,H17B), C170(H17C,H17D), C171(H17E,H17F),
 C172(H17G,H17H), C173(H17I,H17J), C174(H17K,H17L), C175(H17M,H17N), C176(H17O,
 H17P), C177(H17Q,H17R), C177(H17S,H17T), C178(H17U,H17V), C180(H18A,H18B),
 C182(H18F,H18G), C184(H18H,H18I), C187(H18M,H18N), C187(H18O,H18P), C189(H18Q,
 H18R), C189(H18S,H18T), C192(H19D,H19E), C192(H19F,H19G), C193(H19H,H19I),
 C195(H19P,H19Q), C199(H19R,H19S), C199(H19T,H19U), C201(H20A,H20B), C202(H20C,
 H20D), C203(H20E,H20F), C208(H20J,H20K), C208(H20L,H20M), C210(H21A,H21B),
 C210(H21C,H21D), C211(H21E,H21F), C215(H21G,H21H), C217(H21L,H21M), C217(H21N,
 H21O), C223(H22C,H22D), C225(H22E,H22F), C227(H22J,H22K), C229(H22L,H22M),
 C232(H23F,H23G), C233(H23H,H23I), C238(H23M,H23N), C239(H23O,H23P), C241(H24A,
 H24B), C241(H24C,H24D), C246(H24K,H24L), C252(H25A,H25B), C267(H26D,H26E),
 C6(H6BD,H6BE), C6(H6AB,H6AC), C6(H6CF,H6CG), C3AA(H3AA,H3AB), C1A(H1AB,H1AC),
 C1B(H1BA,H1BB), C3AB(H3AC,H3AD), C0CA(H0CA,H0CB), C1N(H1NA,H1NB), C1P(H1PA,
 H1PB), C1Q(H1QA,H1QB), C1R(H1RA,H1RB), C0CB(H0CC,H0CD), C1T(H1TA,H1TB),
 C1U(H1UA,H1UB), C1U(H1UC,H1UD), C5CA(H5CA,H5CB), C9AA(H9AA,H9AB), C4(H4A,H4B),
 C5(H5A,H5B), C4CA(H4CA,H4CB), C1(H1AD,H1AE), C1(H1BF,H1BG)
6.b Me refined with riding coordinates:
 C181(H18C,H18D,H18E), C186(H18J,H18K,H18L), C190(H19A,H19B,H19C), C194(H19J,
 H19K,H19L), C194(H19M,H19N,H19O), C206(H20G,H20H,H20I), C216(H21I,H21J,H21K),
 C219(H21P,H21Q,H21R), C226(H22G,H22H,H22I), C231(H23C,H23D,H23E), C236(H23J,
 H23K,H23L), C242(H24E,H24F,H24G), C245(H24H,H24I,H24J), C253(H25C,H25D,H25E),
 C255(H25F,H25G,H25H), C266(H26A,H26B,H26C), C11(H11E,H11F,H11G), C3BA(H3BA,
 H3BB,H3BC), C2BA(H2BA,H2BB,H2BC), C4AA(H4AA,H4AB,H4AC), C4AA(H4AD,H4AE,H4AF),
 C9(H9A,H9B,H9C), C1E(H1EA,H1EB,H1EC), C3BB(H3BD,H3BE,H3BF), C1J(H1JA,H1JB,
 H1JC), C1M(H1MA,H1MB,H1MC), C1O(H1OA,H1OB,H1OC), C9BA(H9BA,H9BB,H9BC),
 C11A(H11H,H11I,H11J), C2(H2A,H2B,H2C), C2A(H2AC,H2AD,H2AE), C3(H3A,H3B,H3C),
 C3A(H3AE,H3AF,H3AG), C4BA(H4BA,H4BB,H4BC), C6BA(H6BA,H6BB,H6BC), C2BB(H2BD,
 H2BE,H2BF), C268(H26F,H26G,H26H), C8(H8A,H8B,H8C), C269(H26I,H26J,H26K),
 C10(H10C,H10D,H10E)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C5AA(H5AA), C13(H13), C6AA(H6AA), C17(H17), C19(H19), C21(H21),
 C1AA(H1AA), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41),
 C7BA(H7BA), C8BA(H8BA), C45(H45), C49(H49), C50(H50), C51(H51), C52(H52),
 C60(H60), C61(H61), C66(H66), C69(H69), C71(H71), C72(H72), C75(H75), C81(H81),
  C85(H85), C88(H88), C3CA(H3CA), C98(H98), C103(H103), C105(H105), C118(H118),
 C120(H120), C121(H121), C128(H128), C130(H130), C136(H136), C137(H137),
 C144(H144), C146(H146), C153(H153), C159(H159), C1F(H1F), C1G(H1G), C1I(H1I)
6.d Idealised Me refined as rotating group:
 C1C(H1CC,H1CD,H1CE)
;
_shelx_res_checksum              80468
_shelx_hkl_checksum              77228
_olex2_submission_special_instructions 'No special instructions were received'