Guest-induced diverse self-assemblies of an oligopyrrole
Fang, Yicheng; Wei, Huiqi; Li, Caixia; Liu, Gen; Wang, Fan; Wu, Lamei; Huang, Zhengxi; Chen, Xi; Zhang, Zhan; CrystEngComm 28 (2026) 2023–2028; doi:10.1039/D5CE01204J

data_7251707
_publ_section_title
;
 Guest-induced diverse self-assemblies of an oligopyrrole
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2023
_journal_page_last               2028
_journal_paper_doi               10.1039/D5CE01204J
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety
'2(C43 H59 N6 O4), 4(C4 H10 O), 2.651(C F3 O3 S), C43.349 H59 F1.048 N6 O5.048 S0.349'
_chemical_formula_sum            'C148 H217 F9 N18 O25 S3'
_chemical_formula_weight         2915.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-29
_audit_creation_method
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_audit_update_record
;
2025-09-20 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.582(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.191(3)
_cell_length_b                   13.3642(13)
_cell_length_c                   42.964(5)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      46.73
_cell_measurement_theta_min      2.63
_cell_volume                     16766(3)
_computing_cell_refinement
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'Profile data from \q/2\q scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            175485
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        49.872
_diffrn_reflns_theta_max         49.872
_diffrn_reflns_theta_min         1.316
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2191
_refine_ls_number_reflns         25763
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0878
_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^)+(0.1738P)^2^+3.7667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2469
_refine_ls_wR_factor_ref         0.2874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15302
_reflns_number_total             25763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01204j2.cif
_cod_data_source_block           230322q_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7251702--7251707.cif.
;
_cod_database_code               7251707
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.924
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C42A-C43A = C42B-C43B 
 1.51 with sigma of 0.01 
 C40B-O4B = C40C-O4C 
 1.42 with sigma of 0.01 
 C40B-C41B = C40C-C41C 
 1.51 with sigma of 0.01 
 C39B-C34B = C39C-C34C 
 1.51 with sigma of 0.01 
 C37B-C33B = C38B-C37B 
 1.51 with sigma of 0.01 
 C2A-O1A = C44-O9 
 1.42 with sigma of 0.01 
 O4A-C42A = O5-C42B 
 1.42 with sigma of 0.01 
 C36B-C35B = C35B-C32B 
 1.51 with sigma of 0.01 
 O3B-O4B \\sim O10-O4C 
 with sigma of 0.04 
 C39B-O4B \\sim C39C-O4C 
 with sigma of 0.02 
 C39B-O3B \\sim C39C-O10 
 with sigma of 0.02 
 O3B-C34C \\sim O10-C34C 
 with sigma of 0.04 
 C41B-O4B \\sim C41C-O4C 
 with sigma of 0.04 
 C34B-O3B \\sim C34B-O10 
 with sigma of 0.04 
 C34B-O4B \\sim C34B-O4C 
 with sigma of 0.04 
 O4B-C34C \\sim O4C-C34C 
 with sigma of 0.04 
 C39B-C40B \\sim C39C-C40C 
 with sigma of 0.04 
 C33B-C39B \\sim C33C-C39B 
 with sigma of 0.04 
 C34B-C39B \\sim C34C-C39B 
 with sigma of 0.02 
 C39B-C34C \\sim C39C-C34C 
 with sigma of 0.02 
 C34B-C39B \\sim C34B-C39C 
 with sigma of 0.02 
 C16B-C17B \\sim C16C-C17C 
 with sigma of 0.02 
 C12B-C17B \\sim C12C-C17C 
 with sigma of 0.04 
 C34B-C37B \\sim C34C-C37C 
 with sigma of 0.04 
 C32B-C37B \\sim C32C-C37C 
 with sigma of 0.04 
 C3A-O1A \\sim C3A-O9 
 with sigma of 0.02 
 C33B-C37B \\sim C33C-C37C 
 with sigma of 0.02 
 C37B-C38B \\sim C37C-C38C 
 with sigma of 0.02 
 C1A-O1A \\sim C1F-O9 
 with sigma of 0.04 
 O4A-C43A \\sim O5-C43B 
 with sigma of 0.02 
 C41A-O4A \\sim C41A-O5 
 with sigma of 0.02 
 C41A-C42A \\sim C41A-C42B 
 with sigma of 0.04 
 C41A-C43A \\sim C41A-C43B 
 with sigma of 0.04 
 F2C-F3C \\sim F2-F3 
 with sigma of 0.04 
 F1C-S1C \\sim F1-S1 
 with sigma of 0.04 
 C1C-F1C \\sim C43-F1 
 with sigma of 0.02 
 C1C-F2C \\sim C43-F2 
 with sigma of 0.02 
 C1C-F3C \\sim C43-F3 
 with sigma of 0.02 
 C1C-S1C \\sim C43-S1 
 with sigma of 0.02 
 O1C-O3C \\sim O6-O8 
 with sigma of 0.04 
 O2C-O3C \\sim O7-O8 
 with sigma of 0.04 
 O1C-S1C \\sim O6-S1 
 with sigma of 0.02 
 F1C-F3C \\sim F1-F3 
 with sigma of 0.04 
 O2C-S1C \\sim O7-S1 
 with sigma of 0.02 
 O3C-S1C \\sim O8-S1 
 with sigma of 0.02 
 F2C-S1C \\sim F2-S1 
 with sigma of 0.04 
 F3C-S1C \\sim F3-S1 
 with sigma of 0.04 
 O1C-O2C \\sim O6-O7 
 with sigma of 0.04 
 C1C-O1C \\sim C43-O6 
 with sigma of 0.04 
 C1C-O2C \\sim C43-O7 
 with sigma of 0.04 
 C1C-O3C \\sim C43-O8 
 with sigma of 0.04 
 F1C-F2C \\sim F1-F2 
 with sigma of 0.04 
 C1A-C2A \\sim C1F-C44 
 with sigma of 0.02 
 C2A-C3A \\sim C44-C3A 
 with sigma of 0.04 
 C26B-C31B \\sim C26B-C31C 
 with sigma of 0.02 
 C31B-C32B \\sim C31C-C32C 
 with sigma of 0.02 
 C31B-N6B \\sim C31C-N6B 
 with sigma of 0.02 
 C32B-C33B \\sim C32C-C33C 
 with sigma of 0.02 
 C32B-C35B \\sim C32C-C35C 
 with sigma of 0.02 
 C33B-C35B \\sim C33C-C35C 
 with sigma of 0.04 
 C33B-C34B \\sim C33C-C34C 
 with sigma of 0.02 
 C34B-N6B \\sim C34C-N6B 
 with sigma of 0.02 
 C32B-C36B \\sim C32C-C36C 
 with sigma of 0.04 
 C32B-N6B \\sim C32C-N6B 
 with sigma of 0.04 
 C35B-C36B \\sim C35C-C36C 
 with sigma of 0.02 
 C33B-C38B \\sim C33C-C38C 
 with sigma of 0.04 
 C33B-N6B \\sim C33C-N6B 
 with sigma of 0.04 
 C26B-C32B \\sim C26B-C32C 
 with sigma of 0.04 
 C31B-C33B \\sim C31C-C33C 
 with sigma of 0.04 
 C31B-C35B \\sim C31C-C35C 
 with sigma of 0.04 
 C32B-C34B \\sim C32C-C34C 
 with sigma of 0.04 
 C11B-C13B \\sim C11C-C13C 
 with sigma of 0.04 
 C11B-C16B \\sim C11C-C16C 
 with sigma of 0.04 
 C10B-C12B \\sim C10C-C12C 
 with sigma of 0.04 
 C7B-C10B \\sim C7B-C10C 
 with sigma of 0.02 
 C10B-C11B \\sim C10C-C11C 
 with sigma of 0.02 
 C10B-N2B \\sim C10C-N2B 
 with sigma of 0.02 
 C7B-C11B \\sim C7B-C11C 
 with sigma of 0.04 
 C12B-N2B \\sim C12C-N2B 
 with sigma of 0.04 
 C10B-C14B \\sim C10C-C14C 
 with sigma of 0.04 
 C11B-C15B \\sim C11C-C15C 
 with sigma of 0.04 
 C11B-N2B \\sim C11C-N2B 
 with sigma of 0.04 
 C11B-C12B \\sim C11C-C12C 
 with sigma of 0.02 
 C11B-C14B \\sim C11C-C14C 
 with sigma of 0.02 
 C12B-C14B \\sim C12C-C14C 
 with sigma of 0.04 
 C12B-C18B \\sim C12C-C18B 
 with sigma of 0.04 
 C12B-C13B \\sim C12C-C13C 
 with sigma of 0.02 
 C13B-C16B \\sim C13C-C16C 
 with sigma of 0.04 
 C12B-C16B \\sim C12C-C16C 
 with sigma of 0.02 
 C13B-C18B \\sim C13C-C18B 
 with sigma of 0.02 
 C13B-N2B \\sim C13C-N2B 
 with sigma of 0.02 
 C14B-C15B \\sim C14C-C15C 
 with sigma of 0.02 
 F1D-F3D \\sim F4-F6 
 with sigma of 0.04 
 F2D-S1D \\sim F5-S1D 
 with sigma of 0.04 
 C1D-F1D \\sim C45-F4 
 with sigma of 0.02 
 F1D-F2D \\sim F4-F5 
 with sigma of 0.04 
 C1D-F2D \\sim C45-F5 
 with sigma of 0.02 
 F1D-S1D \\sim F4-S1D 
 with sigma of 0.04 
 C1D-F3D \\sim C45-F6 
 with sigma of 0.02 
 C1D-S1D \\sim C45-S1D 
 with sigma of 0.02 
 F2D-F3D \\sim F5-F6 
 with sigma of 0.04 
 F3D-S1D \\sim F6-S1D 
 with sigma of 0.04 
3. Uiso/Uaniso restraints and constraints 
Uanis(O4C) \\sim Ueq, Uanis(O4B) \\sim Ueq, Uanis(C17B) \\sim Ueq: with sigma 
of 0.01 and sigma for terminal atoms of 0.02 
Uanis(C39B) \\sim Ueq, Uanis(C39C) \\sim Ueq: with sigma of 0.01 and sigma for 
terminal atoms of 0.02 
Uanis(C42A) \\sim Ueq, Uanis(C42B) \\sim Ueq, Uanis(C43A) \\sim Ueq, 
Uanis(C43B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 
Uanis(C1F) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(F4) 
\\sim Ueq, Uanis(F2D) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F3D) \\sim Ueq, 
Uanis(F1D) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for 
terminal atoms of 0.02 
Uanis(C31C) \\sim Ueq, Uanis(C31B) \\sim Ueq: with sigma of 0.01 and sigma for 
terminal atoms of 0.02 
Uanis(O3B) = Uanis(O10) 
Uanis(C40C) = Uanis(C40B) 
Uanis(C37C) = Uanis(C37B) 
Uanis(C1C) = Uanis(C43) 
Uanis(C1D) = Uanis(C45) 
Uanis(C43A) = Uanis(C43B) 
Uanis(C38B) = Uanis(C38C) 
4. Others 
 Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(O5)= 
 1-FVAR(1) 
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)= 
 Sof(O4A)=FVAR(1) 
 Sof(C43)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(S1)=Sof(O6)=Sof(O7)=Sof(O8)=1-FVAR(2) 
 Sof(C1C)=Sof(F1C)=Sof(F2C)=Sof(F3C)=Sof(O1C)=Sof(O2C)=Sof(O3C)=Sof(S1C)=FVAR(2) 
 Sof(O9)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1- 
 FVAR(3) 
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(O1A)= 
 FVAR(3) 
 Sof(C39B)=Sof(C40B)=Sof(H40A)=Sof(H40B)=Sof(C41B)=Sof(H41A)=Sof(H41B)= 
 Sof(H41C)=Sof(H6BA)=Sof(O3B)=Sof(O4B)=Sof(C31C)=Sof(C32C)=Sof(C33C)=Sof(C34C)= 
 Sof(C36C)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C35C)=Sof(H35C)=Sof(H35D)= 
 Sof(C37C)=Sof(H37C)=Sof(H37D)=Sof(C38C)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(4) 
 Sof(C31B)=Sof(C32B)=Sof(C33B)=Sof(C34B)=Sof(C35B)=Sof(H35A)=Sof(H35B)= 
 Sof(C36B)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37B)=Sof(H37A)=Sof(H37B)= 
 Sof(C38B)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(H6B)=Sof(O10)=Sof(C39C)=Sof(O4C)= 
 Sof(C40C)=Sof(H40C)=Sof(H40D)=Sof(C41C)=Sof(H41D)=Sof(H41E)=Sof(H41F)=FVAR(4) 
 Sof(H2BC)=Sof(C10C)=Sof(C11C)=Sof(C12C)=Sof(C13C)=Sof(C14C)=Sof(H14C)= 
 Sof(H14D)=Sof(C15C)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16C)=Sof(H16C)= 
 Sof(H16D)=Sof(C17C)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(5) 
 Sof(C10B)=Sof(C11B)=Sof(C12B)=Sof(C13B)=Sof(C14B)=Sof(H14A)=Sof(H14B)= 
 Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16B)=Sof(H16A)=Sof(H16B)= 
 Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(H2B)=FVAR(5) 
 Sof(C45)=Sof(F4)=Sof(F5)=Sof(F6)=1-FVAR(6) 
 Sof(C1D)=Sof(F1D)=Sof(F2D)=Sof(F3D)=FVAR(6) 
5.a Secondary CH2 refined with riding coordinates: 
 C2(H2C,H2D), C2A(H2AA,H2AB), C2AS(H2AC,H2AD), C2S(H2SA,H2SB), C3AS(H3AA,H3AB), 
  C3S(H3SA,H3SB), C8(H8A,H8B), C8A(H8AA,H8AB), C10(H10C,H10D), C10A(H10A,H10B), 
 C16(H16G,H16H), C16A(H16E,H16F), C18(H18C,H18D), C18A(H18A,H18B), C28(H28D, 
 H28E), C29A(H29C,H29D), C30(H30G,H30H), C31A(H31A,H31B), C36(H36G,H36H), 
 C37A(H37E,H37F), C38(H38J,H38K), C39A(H39A,H39B), C41(H41G,H41H), C42A(H42A, 
 H42B), C42B(H42C,H42D), C050(H05D,H05E), C052(H05F,H05G), C2B(H2BA,H2BB), 
 C2BS(H2BD,H2BE), C3BS(H3BA,H3BB), C8B(H8BA,H8BB), C14B(H14A,H14B), C16B(H16A, 
 H16B), C27B(H27A,H27B), C29B(H29A,H29B), C35B(H35A,H35B), C37B(H37A,H37B), 
 C40B(H40A,H40B), C048(H04A,H04B), C44(H44A,H44B), C35C(H35C,H35D), C37C(H37C, 
 H37D), C14C(H14C,H14D), C16C(H16C,H16D), C40C(H40C,H40D) 
5.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C21A(H21A), C22(H22), C22A(H22D), N1(H1), N1A(H1A), N2(H2), 
 N2A(H2A), N5(H5), N5A(H5A), N6(H6), N6A(H6A), C19B(H19B), C20B(H20B), N1B(H1B), 
  N2B(H2B), N2B(H2BC), N5B(H5B), N6B(H6B), N6B(H6BA) 
5.c Idealised Me refined as rotating group: 
 C1(H1C,H1D,H1E), C1A(H1AA,H1AB,H1AC), C1AS(H1AD,H1AE,H1AF), C1S(H1SA,H1SB, 
 H1SC), C03T(H03A,H03B,H03C), C4AS(H4AA,H4AB,H4AC), C4S(H4SA,H4SB,H4SC), C9(H9A, 
 H9B,H9C), C9A(H9AA,H9AB,H9AC), C11(H11D,H11E,H11F), C11A(H11A,H11B,H11C), 
 C17(H17J,H17K,H17L), C17A(H17G,H17H,H17I), C19(H19E,H19F,H19G), C19A(H19A,H19C, 
 H19D), C24A(H24A,H24B,H24C), C027(H02A,H02B,H02C), C29(H29E,H29F,H29G), 
 C30A(H30D,H30E,H30F), C31(H31C,H31D,H31E), C32A(H32A,H32B,H32C), C37(H37G,H37H, 
 H37I), C38A(H38G,H38H,H38I), C39(H39C,H39D,H39E), C40A(H40E,H40F,H40G), 
 C42(H42E,H42F,H42G), C43A(H43A,H43B,H43C), C43B(H43D,H43E,H43F), C053(H05H, 
 H05I,H05J), C1B(H1BA,H1BB,H1BC), C1BS(H1BD,H1BE,H1BF), C4BS(H4BA,H4BB,H4BC), 
 C9B(H9BA,H9BB,H9BC), C15B(H15A,H15B,H15C), C17B(H17A,H17B,H17C), C22B(H22A, 
 H22B,H22C), C28B(H28A,H28B,H28C), C30B(H30A,H30B,H30C), C36B(H36A,H36B,H36C), 
 C38B(H38A,H38B,H38C), C41B(H41A,H41B,H41C), C058(H05A,H05B,H05C), C1F(H1FA, 
 H1FB,H1FC), C36C(H36D,H36E,H36F), C38C(H38D,H38E,H38F), C15C(H15D,H15E,H15F), 
 C17C(H17D,H17E,H17F), C41C(H41D,H41E,H41F) 
;
_shelx_res_checksum              73863
_olex2_submission_special_instructions 'No special instructions were received'