# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C2N6DBC-1
_database_code_depnum_ccdc_archive 'CCDC 2210179'
loop_
_audit_author_name
_audit_author_address
'Ichiro Hisaki'
;Osaka University
Japan
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_publcif_datablock.id            {a6d871cd-26a1-40ed-ba9f-462ed4e9e634}

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
"6,6',6'',6'''-(dibenzo[g,p]chrysene-2,7,10,15-tetrayl)tetrakis(2-naphthoic acid)"
_chemical_name_common            C2N6DBC-1
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H40 O8'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C70 H40 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1009.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
H H 0.0000 0.0000 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
O O 0.0146 0.0081 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n'
_symmetry_Int_Tables_number      50

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 x,1/2-y,-z
4 1/2-x,y,-z
5 -x,-y,-z
6 1/2+x,1/2+y,-z
7 -x,1/2+y,z
8 1/2+x,-y,z

_cell_length_a                   48.3296(8)
_cell_length_b                   28.3016(10)
_cell_length_c                   3.8380(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5249.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_measurement_reflns_used    8571
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      31.48
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'

_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.638
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.056
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   ?
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  1.000

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.81081
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Pilatus100K, DECTRIS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            43209
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_full        29.11
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6244
# number of observed reflections (> n sig(I))
_reflns_number_gt                3155
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.2000P)²] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6244
_refine_ls_number_parameters     247
_refine_ls_number_restraints     431
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1042
_refine_ls_wR_factor_ref         0.3584
_refine_ls_wR_factor_gt          0.3236
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.046

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O Uani 0.53727(10) 0.4568(3) 0.274(2) 0.602(4) 0.290(5) d DUP A 1
O1B O Uani 0.50603(12) 0.5921(4) -0.068(2) 0.398(4) 0.217(4) d DP A 2
O2A O Uani 0.5199(3) 0.5321(7) 0.091(6) 0.602(4) 0.263(7) d DUP A 1
O2B O Uani 0.5239(4) 0.5179(6) 0.115(6) 0.398(4) 0.174(5) d DP A 2
C1 C Uani 0.75000 0.72560(9) 1.00000 1.000 0.0713(8) d STU . .
C2 C Uani 0.72397(3) 0.70015(8) 0.9260(4) 1.000 0.0772(7) d U . .
C3 C Uani 0.72302(3) 0.65410(9) 0.7982(5) 1.000 0.0875(7) d U . .
C4 C Uani 0.69872(3) 0.63216(8) 0.7000(5) 1.000 0.0935(8) d U . .
C5 C Uani 0.67319(3) 0.65680(10) 0.7216(5) 1.000 0.0947(8) d DU . .
C6 C Uani 0.67391(3) 0.70246(9) 0.8388(5) 1.000 0.0896(8) d U . .
C7 C Uani 0.69851(3) 0.72565(7) 0.9412(4) 1.000 0.0795(7) d U . .
C8A C Uani 0.64521(7) 0.63472(16) 0.6088(14) 0.602(4) 0.135(4) d GDU A 1
C8B C Uani 0.64682(7) 0.63202(16) 0.6186(15) 0.398(4) 0.080(3) d GDU A 2
C9A C Uani 0.62480(8) 0.66336(14) 0.4657(14) 0.602(4) 0.134(3) d GDU A 1
C9B C Uani 0.64442(8) 0.58361(16) 0.6718(15) 0.398(4) 0.101(3) d GDU A 2
C10A C Uani 0.59972(6) 0.64384(14) 0.3622(11) 0.602(4) 0.154(3) d GDU A 1
C10B C Uani 0.62013(8) 0.56037(14) 0.5810(13) 0.398(4) 0.102(3) d GDU A 2
C11A C Uani 0.59505(5) 0.59567(14) 0.4019(7) 0.602(4) 0.151(3) d GDU A 1
C11B C Uani 0.59824(7) 0.58554(14) 0.4370(10) 0.398(4) 0.112(3) d GDU A 2
C12A C Uani 0.56997(5) 0.57615(17) 0.2984(8) 0.602(4) 0.184(3) d GDU A 1
C12B C Uani 0.57395(8) 0.56230(16) 0.3463(11) 0.398(4) 0.126(3) d GDU A 2
C13A C Uani 0.56531(6) 0.52799(17) 0.3381(9) 0.602(4) 0.203(3) d GDU A 1
C13B C Uani 0.55206(6) 0.5875(2) 0.2023(11) 0.398(4) 0.135(3) d GDU A 2
C14A C Uani 0.58572(8) 0.49935(15) 0.4813(10) 0.602(4) 0.204(3) d GDU A 1
C14B C Uani 0.55445(6) 0.6359(2) 0.1491(11) 0.398(4) 0.138(3) d GDU A 2
C15A C Uani 0.61080(7) 0.51887(14) 0.5848(9) 0.602(4) 0.177(3) d GDU A 1
C15B C Uani 0.57875(7) 0.65912(16) 0.2399(11) 0.398(4) 0.127(3) d GDU A 2
C16A C Uani 0.61546(5) 0.56703(14) 0.5451(8) 0.602(4) 0.157(3) d GDU A 1
C16B C Uani 0.60064(6) 0.63395(13) 0.3839(10) 0.398(4) 0.106(3) d GDU A 2
C17A C Uani 0.64054(6) 0.58656(15) 0.6485(12) 0.602(4) 0.137(3) d GDU A 1
C17B C Uani 0.62493(7) 0.65719(14) 0.4746(13) 0.398(4) 0.094(3) d GDU A 2
C18A C Uani 0.53902(17) 0.5044(5) 0.218(2) 0.602(4) 0.240(5) d DUP A 1
C18B C Uani 0.52544(16) 0.5642(4) 0.074(2) 0.398(4) 0.166(4) d DP A 2
H1A H Uiso 0.52352 0.44635 0.17523 0.301(2) 0.4350 c RUP A 1
H1B H Uiso 0.49223 0.57631 -0.11247 0.199(2) 0.3250 c RUP A 2
H2A H Uiso 0.50643 0.51632 0.03501 0.301(2) 0.3940 c RUP A 1
H2B H Uiso 0.50928 0.50828 0.03172 0.199(2) 0.2610 c RUP A 2
H3 H Uiso 0.73951 0.63737 0.77811 1.000 0.1050 c RU . .
H4 H Uiso 0.69909 0.60117 0.61957 1.000 0.1120 c RU . .
H6 H Uiso 0.65735 0.71910 0.85184 1.000 0.1070 c RU . .
H9A H Uiso 0.62792 0.69558 0.43909 0.602(4) 0.1610 c RUP A 1
H9B H Uiso 0.65907 0.56677 0.76810 0.398(4) 0.1210 c RUP A 2
H10A H Uiso 0.58606 0.66300 0.26638 0.602(4) 0.1850 c RUP A 1
H10B H Uiso 0.61852 0.52798 0.61659 0.398(4) 0.1230 c RUP A 2
H12A H Uiso 0.55632 0.59531 0.20261 0.602(4) 0.2210 c RUP A 1
H12B H Uiso 0.57234 0.52991 0.38187 0.398(4) 0.1520 c RUP A 2
H14A H Uiso 0.58259 0.46712 0.50785 0.602(4) 0.2440 c RUP A 1
H14B H Uiso 0.53981 0.65272 0.05282 0.398(4) 0.1650 c RUP A 2
H15A H Uiso 0.62445 0.49971 0.68056 0.602(4) 0.2130 c RUP A 1
H15B H Uiso 0.58035 0.69151 0.20432 0.398(4) 0.1520 c RUP A 2
H17A H Uiso 0.65420 0.56740 0.74434 0.602(4) 0.1650 c RUP A 1
H17B H Uiso 0.62653 0.68958 0.43905 0.398(4) 0.1130 c RUP A 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C18A 1.367(16) . . yes
O1B C18B 1.342(12) . . yes
O2A C18A 1.31(2) . . yes
O2B C18B 1.32(2) . . yes
O1A H1A 0.8200 . . no
O1B H1B 0.8200 . . no
O2A H2A 0.8200 . . no
O2B H2B 0.8200 . . no
C1 C2 1.477(2) . . no
C1 C2 1.477(2) . 4_657 no
C1 C1 1.381(4) . 2_665 no
C2 C3 1.393(3) . . no
C2 C7 1.428(2) . . no
C3 C4 1.381(2) . . no
C4 C5 1.420(3) . . no
C5 C8A 1.551(4) . . no
C5 C8B 1.507(4) . . no
C5 C6 1.369(4) . . no
C6 C7 1.414(2) . . no
C7 C7 1.450(3) . 3_567 no
C8A C9A 1.390(6) . . no
C8A C17A 1.390(6) . . no
C8B C17B 1.390(6) . . no
C8B C9B 1.390(6) . . no
C9A C10A 1.390(5) . . no
C9B C10B 1.390(6) . . no
C10A C11A 1.390(6) . . no
C10B C11B 1.390(5) . . no
C11A C12A 1.390(4) . . no
C11A C16A 1.390(4) . . no
C11B C16B 1.390(5) . . no
C11B C12B 1.390(5) . . no
C12A C13A 1.390(7) . . no
C12B C13B 1.390(6) . . no
C13A C18A 1.508(10) . . no
C13A C14A 1.390(5) . . no
C13B C14B 1.390(8) . . no
C13B C18B 1.527(9) . . no
C14A C15A 1.390(5) . . no
C14B C15B 1.390(5) . . no
C15A C16A 1.390(6) . . no
C15B C16B 1.390(5) . . no
C16A C17A 1.390(4) . . no
C16B C17B 1.390(5) . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C6 H6 0.9300 . . no
C9A H9A 0.9300 . . no
C9B H9B 0.9300 . . no
C10A H10A 0.9300 . . no
C10B H10B 0.9300 . . no
C12A H12A 0.9300 . . no
C12B H12B 0.9300 . . no
C14A H14A 0.9300 . . no
C14B H14B 0.9300 . . no
C15A H15A 0.9300 . . no
C15B H15B 0.9300 . . no
C17A H17A 0.9300 . . no
C17B H17B 0.9300 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C1 C2 119.18(12) 2_665 . . no
C2 C1 C2 121.6(2) . . 4_657 no
C1 C1 C2 119.18(12) 2_665 . 4_657 no
C1 C2 C3 123.49(15) . . . no
C1 C2 C7 118.66(19) . . . no
C3 C2 C7 117.31(15) . . . no
C2 C3 C4 123.01(17) . . . no
C3 C4 C5 120.2(2) . . . no
C4 C5 C6 117.44(16) . . . no
C4 C5 C8A 122.9(3) . . . no
C4 C5 C8B 119.4(3) . . . no
C6 C5 C8A 119.6(2) . . . no
C6 C5 C8B 123.2(2) . . . no
C5 C6 C7 123.44(16) . . . no
C2 C7 C6 118.60(18) . . . no
C2 C7 C7 119.55(15) . . 3_567 no
C6 C7 C7 121.85(16) . . 3_567 no
C5 C8A C9A 119.6(4) . . . no
C5 C8A C17A 120.4(3) . . . no
C9A C8A C17A 120.0(3) . . . no
C5 C8B C9B 119.4(3) . . . no
C5 C8B C17B 120.6(4) . . . no
C9B C8B C17B 120.0(4) . . . no
C8A C9A C10A 120.0(4) . . . no
C8B C9B C10B 120.0(4) . . . no
C9A C10A C11A 120.0(3) . . . no
C9B C10B C11B 120.0(4) . . . no
C10A C11A C12A 120.0(3) . . . no
C10A C11A C16A 120.0(3) . . . no
C12A C11A C16A 120.0(4) . . . no
C12B C11B C16B 120.0(3) . . . no
C10B C11B C12B 120.0(4) . . . no
C10B C11B C16B 120.0(3) . . . no
C11A C12A C13A 120.0(3) . . . no
C11B C12B C13B 120.0(4) . . . no
C12A C13A C14A 120.0(3) . . . no
C14A C13A C18A 117.4(6) . . . no
C12A C13A C18A 122.5(6) . . . no
C12B C13B C18B 123.2(6) . . . no
C12B C13B C14B 120.1(3) . . . no
C14B C13B C18B 116.6(5) . . . no
C13A C14A C15A 120.0(4) . . . no
C13B C14B C15B 120.0(4) . . . no
C14A C15A C16A 120.0(3) . . . no
C14B C15B C16B 120.0(4) . . . no
C11A C16A C17A 120.0(4) . . . no
C11A C16A C15A 120.0(3) . . . no
C15A C16A C17A 120.0(3) . . . no
C11B C16B C15B 120.0(3) . . . no
C11B C16B C17B 120.0(3) . . . no
C15B C16B C17B 120.0(4) . . . no
C8A C17A C16A 120.0(3) . . . no
C8B C17B C16B 120.0(4) . . . no
O1A C18A O2A 127.3(11) . . . yes
O1A C18A C13A 116.1(7) . . . yes
O2A C18A C13A 116.4(13) . . . yes
O1B C18B O2B 126.3(12) . . . yes
O1B C18B C13B 117.8(9) . . . yes
O2B C18B C13B 115.9(11) . . . yes
C2 C3 H3 118.00 . . . no
C4 C3 H3 119.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C5 C6 H6 118.00 . . . no
C7 C6 H6 118.00 . . . no
C8A C9A H9A 120.00 . . . no
C10A C9A H9A 120.00 . . . no
C8B C9B H9B 120.00 . . . no
C10B C9B H9B 120.00 . . . no
C9A C10A H10A 120.00 . . . no
C11A C10A H10A 120.00 . . . no
C9B C10B H10B 120.00 . . . no
C11B C10B H10B 120.00 . . . no
C11A C12A H12A 120.00 . . . no
C13A C12A H12A 120.00 . . . no
C13B C12B H12B 120.00 . . . no
C11B C12B H12B 120.00 . . . no
C15A C14A H14A 120.00 . . . no
C13A C14A H14A 120.00 . . . no
C13B C14B H14B 120.00 . . . no
C15B C14B H14B 120.00 . . . no
C14A C15A H15A 120.00 . . . no
C16A C15A H15A 120.00 . . . no
C14B C15B H15B 120.00 . . . no
C16B C15B H15B 120.00 . . . no
C8A C17A H17A 120.00 . . . no
C16A C17A H17A 120.00 . . . no
C8B C17B H17B 120.00 . . . no
C16B C17B H17B 120.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C3 156.23(14) 2_665 . . . no
C1 C1 C2 C7 -15.17(16) 2_665 . . . no
C2 C1 C2 C3 -23.8(2) 4_657 . . . no
C2 C1 C2 C7 164.83(12) 4_657 . . . no
C1 C2 C3 C4 -173.92(16) . . . . no
C7 C2 C3 C4 -2.4(3) . . . . no
C1 C2 C7 C6 174.16(14) . . . . no
C1 C2 C7 C7 -5.6(2) . . . 3_567 no
C3 C2 C7 C6 2.2(2) . . . . no
C3 C2 C7 C7 -177.51(16) . . . 3_567 no
C2 C3 C4 C5 1.0(3) . . . . no
C3 C4 C5 C6 0.6(3) . . . . no
C3 C4 C5 C8A 178.7(3) . . . . no
C4 C5 C6 C7 -0.7(3) . . . . no
C8A C5 C6 C7 -178.9(3) . . . . no
C4 C5 C8A C9A -147.0(4) . . . . no
C4 C5 C8A C17A 32.7(6) . . . . no
C6 C5 C8A C9A 31.2(6) . . . . no
C6 C5 C8A C17A -149.2(4) . . . . no
C5 C6 C7 C2 -0.7(3) . . . . no
C5 C6 C7 C7 178.99(18) . . . 3_567 no
C2 C7 C7 C2 15.7(2) . . 3_567 3_567 no
C2 C7 C7 C6 -164.07(16) . . 3_567 3_567 no
C6 C7 C7 C2 -164.07(16) . . 3_567 3_567 no
C6 C7 C7 C6 16.2(3) . . 3_567 3_567 no
C5 C8A C9A C10A 179.7(4) . . . . no
C17A C8A C9A C10A 0.0(7) . . . . no
C5 C8A C17A C16A -179.7(3) . . . . no
C9A C8A C17A C16A 0.0(7) . . . . no
C8A C9A C10A C11A 0.0(7) . . . . no
C9A C10A C11A C12A -180.0(4) . . . . no
C9A C10A C11A C16A 0.0(5) . . . . no
C10A C11A C12A C13A 180.0(3) . . . . no
C16A C11A C12A C13A 0.0(4) . . . . no
C10A C11A C16A C15A -180.0(3) . . . . no
C10A C11A C16A C17A 0.0(5) . . . . no
C12A C11A C16A C15A 0.0(4) . . . . no
C12A C11A C16A C17A 180.0(3) . . . . no
C11A C12A C13A C14A 0.0(5) . . . . no
C11A C12A C13A C18A -177.5(4) . . . . no
C12A C13A C14A C15A 0.0(5) . . . . no
C18A C13A C14A C15A 177.6(4) . . . . no
C12A C13A C18A O1A -180.0(5) . . . . no
C12A C13A C18A O2A -3.8(13) . . . . no
C14A C13A C18A O1A 2.4(8) . . . . no
C14A C13A C18A O2A 178.6(12) . . . . no
C13A C14A C15A C16A 0.0(5) . . . . no
C14A C15A C16A C11A 0.0(5) . . . . no
C14A C15A C16A C17A -180.0(4) . . . . no
C11A C16A C17A C8A 0.0(6) . . . . no
C15A C16A C17A C8A 180.0(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C14A H14A O1A 0.9300 2.3900 2.751(7) 103.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide,5-tert-butyl-m-xylene'
_refine_special_details          SQUEEZE
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C2N6DBA-2
_database_code_depnum_ccdc_archive 'CCDC 2210181'
loop_
_audit_author_name
_audit_author_address
'Ichiro Hisaki'
;Osaka University
Japan
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_publcif_datablock.id            {7c98267a-da19-490c-98a9-7c6eb8cf1210}

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
"6,6',6'',6'''-(dibenzo[g,p]chrysene-2,7,10,15-tetrayl)tetrakis(2-naphthoic acid)"
_chemical_name_common            C2N6DBC-2
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H40 O8'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C70 H40 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1009.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
H H 0.0000 0.0000 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
O O 0.0146 0.0081 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d'
_symmetry_Int_Tables_number      70

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/4-x,1/4-y,z
3 x,1/4-y,1/4-z
4 1/4-x,y,1/4-z
5 -x,-y,-z
6 3/4+x,3/4+y,-z
7 -x,3/4+y,3/4+z
8 3/4+x,-y,3/4+z
9 x,1/2+y,1/2+z
10 1/4-x,3/4-y,1/2+z
11 x,3/4-y,3/4-z
12 1/4-x,1/2+y,3/4-z
13 -x,1/2-y,1/2-z
14 3/4+x,1/4+y,1/2-z
15 -x,1/4+y,1/4+z
16 3/4+x,1/2-y,1/4+z
17 1/2+x,y,1/2+z
18 3/4-x,1/4-y,1/2+z
19 1/2+x,1/4-y,3/4-z
20 3/4-x,y,3/4-z
21 1/2-x,-y,1/2-z
22 1/4+x,3/4+y,1/2-z
23 1/2-x,3/4+y,1/4+z
24 1/4+x,-y,1/4+z
25 1/2+x,1/2+y,z
26 3/4-x,3/4-y,z
27 1/2+x,3/4-y,1/4-z
28 3/4-x,1/2+y,1/4-z
29 1/2-x,1/2-y,-z
30 1/4+x,1/4+y,-z
31 1/2-x,1/4+y,3/4+z
32 1/4+x,1/2-y,3/4+z

_cell_length_a                   52.040(4)
_cell_length_b                   97.015(2)
_cell_length_c                   3.7969(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19169.3(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293
_cell_measurement_reflns_used    3218
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      30.66
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'

_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.002
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.699
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4192
_exptl_absorpt_coefficient_mu    0.062
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   ?
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_T_max  1.000

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.81063
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Pilatus100K, DECTRIS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            40772
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_k_min       -122
_diffrn_reflns_limit_k_max       122
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         33.39
_diffrn_reflns_theta_full        29.10
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5693
# number of observed reflections (> n sig(I))
_reflns_number_gt                1901
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.2000P)²] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5693
_refine_ls_number_parameters     235
_refine_ls_number_restraints     264
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0975
_refine_ls_wR_factor_ref         0.3625
_refine_ls_wR_factor_gt          0.2963
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.042

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O Uani 0.5219(2) 0.48292(8) 0.778(2) 0.577(4) 0.311(5) d DUP A 1
O1B O Uani 0.4529(3) 0.49580(8) 1.011(3) 0.423(4) 0.295(6) d DUP A 2
O2A O Uani 0.4816(4) 0.49009(13) 0.927(4) 0.577(4) 0.287(6) d DUP A 1
O2B O Uani 0.4930(5) 0.48754(18) 0.814(6) 0.423(4) 0.243(8) d DUP A 2
C1 C Uani 0.38826(5) 0.37500 -0.12500 1.000 0.1112(15) d STU . .
C2 C Uani 0.40213(3) 0.38818(2) -0.0443(3) 1.000 0.1154(9) d GU . .
C3 C Uani 0.42720(3) 0.38826(2) 0.0821(4) 1.000 0.1228(9) d GU . .
C4 C Uani 0.43845(3) 0.40057(2) 0.1883(4) 1.000 0.1338(12) d GU . .
C5 C Uani 0.42463(3) 0.41280(2) 0.1682(4) 1.000 0.1332(11) d GU . .
C6 C Uani 0.39956(3) 0.41273(2) 0.0419(4) 1.000 0.1289(9) d GU . .
C7 C Uani 0.38831(3) 0.40041(2) -0.0644(3) 1.000 0.1142(9) d GU . .
C8A C Uani 0.43373(10) 0.42709(5) 0.304(2) 0.577(4) 0.156(3) d GUP A 1
C8B C Uani 0.43970(13) 0.42556(6) 0.287(3) 0.423(4) 0.127(4) d GUP A 2
C9A C Uani 0.41683(9) 0.43692(5) 0.436(2) 0.577(4) 0.160(3) d GUP A 1
C9B C Uani 0.46623(13) 0.42696(6) 0.264(3) 0.423(4) 0.156(4) d GUP A 2
C10A C Uani 0.42612(9) 0.44952(4) 0.5547(17) 0.577(4) 0.183(3) d GUP A 1
C10B C Uani 0.47796(11) 0.43914(6) 0.370(2) 0.423(4) 0.166(4) d GUP A 2
C11A C Uani 0.45231(9) 0.45229(3) 0.5425(11) 0.577(4) 0.171(3) d GUP A 1
C11B C Uani 0.46316(10) 0.44993(5) 0.5001(14) 0.423(4) 0.171(4) d GUP A 2
C12A C Uani 0.46160(11) 0.46489(3) 0.6616(12) 0.577(4) 0.201(4) d GUP A 1
C12B C Uani 0.47489(12) 0.46211(5) 0.6064(17) 0.423(4) 0.178(4) d GUP A 2
C13A C Uani 0.48779(11) 0.46766(4) 0.6493(13) 0.577(4) 0.218(4) d GDU A 1
C13B C Uani 0.46009(15) 0.47290(4) 0.7363(16) 0.423(4) 0.204(4) d GDU A 2
C14A C Uani 0.50469(10) 0.45783(5) 0.5180(13) 0.577(4) 0.217(4) d GUP A 1
C14B C Uani 0.43356(14) 0.47150(4) 0.7600(14) 0.423(4) 0.196(4) d GUP A 2
C15A C Uani 0.49541(9) 0.44523(4) 0.3988(12) 0.577(4) 0.196(3) d GUP A 1
C15B C Uani 0.42183(11) 0.45932(5) 0.6537(15) 0.423(4) 0.184(4) d GUP A 2
C16A C Uani 0.46921(9) 0.44246(3) 0.4111(12) 0.577(4) 0.173(3) d GUP A 1
C16B C Uani 0.43663(10) 0.44853(4) 0.5238(14) 0.423(4) 0.150(4) d GUP A 2
C17A C Uani 0.45992(10) 0.42986(4) 0.2920(18) 0.577(4) 0.155(3) d GUP A 1
C17B C Uani 0.42490(11) 0.43635(5) 0.417(2) 0.423(4) 0.154(5) d GUP A 2
C18A C Uani 0.4969(3) 0.48095(8) 0.798(3) 0.577(4) 0.256(5) d DUP A 1
C18B C Uani 0.4683(3) 0.48684(12) 0.857(4) 0.423(4) 0.239(6) d DUP A 2
H1A H Uiso 0.52585 0.48970 0.89474 0.289(2) 0.4670 c RDU A 1
H1B H Uiso 0.46123 0.50255 1.07285 0.211(2) 0.4420 c RDU A 2
H2A H Uiso 0.49005 0.49639 1.01223 0.289(2) 0.4300 c RDU A 1
H2B H Uiso 0.49854 0.49445 0.91222 0.211(2) 0.3640 c RDU A 2
H3 H Uiso 0.43644 0.38007 0.09552 1.000 0.1470 c RU . .
H4 H Uiso 0.45522 0.40062 0.27284 1.000 0.1600 c RU . .
H6 H Uiso 0.39031 0.42091 0.02844 1.000 0.1550 c RU . .
H9A H Uiso 0.39930 0.43507 0.44379 0.577(4) 0.1930 c RUP A 1
H9B H Uiso 0.47613 0.41974 0.17684 0.423(4) 0.1870 c RUP A 2
H10A H Uiso 0.41481 0.45610 0.64262 0.577(4) 0.2190 c RUP A 1
H10B H Uiso 0.49571 0.44007 0.35424 0.423(4) 0.2000 c RUP A 2
H12A H Uiso 0.45029 0.47146 0.74949 0.577(4) 0.2420 c RUP A 1
H12B H Uiso 0.49264 0.46304 0.59050 0.423(4) 0.2130 c RUP A 2
H14A H Uiso 0.52222 0.45968 0.50977 0.577(4) 0.2600 c RUP A 1
H14B H Uiso 0.42366 0.47872 0.84699 0.423(4) 0.2350 c RUP A 2
H15A H Uiso 0.50671 0.43865 0.31094 0.577(4) 0.2360 c RUP A 1
H15B H Uiso 0.40409 0.45839 0.66959 0.423(4) 0.2210 c RUP A 2
H17A H Uiso 0.47123 0.42328 0.20406 0.577(4) 0.1860 c RUP A 1
H17B H Uiso 0.40716 0.43542 0.43332 0.423(4) 0.1850 c RUP A 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C18A 1.317(19) . . yes
O1B C18B 1.319(18) . . yes
O2A C18A 1.29(2) . . yes
O2B C18B 1.30(3) . . yes
O1A H1A 0.8200 . . no
O1B H1B 0.8200 . . no
O2A H2A 0.8200 . . no
O2B H2B 0.8200 . . no
C1 C2 1.500(2) . . no
C1 C1 1.380(4) . 20_554 no
C1 C2 1.500(2) . 11_554 no
C2 C3 1.390(2) . . no
C2 C7 1.390(3) . . no
C3 C4 1.390(3) . . no
C4 C5 1.390(3) . . no
C5 C8A 1.553(6) . . no
C5 C8B 1.533(7) . . no
C5 C6 1.390(2) . . no
C6 C7 1.391(3) . . no
C7 C7 1.460(2) . 20_554 no
C8A C9A 1.391(8) . . no
C8A C17A 1.390(7) . . no
C8B C17B 1.390(9) . . no
C8B C9B 1.390(10) . . no
C9A C10A 1.390(7) . . no
C9B C10B 1.390(9) . . no
C10A C11A 1.390(7) . . no
C10B C11B 1.390(8) . . no
C11A C12A 1.390(5) . . no
C11A C16A 1.390(6) . . no
C11B C16B 1.390(7) . . no
C11B C12B 1.390(7) . . no
C12A C13A 1.390(8) . . no
C12B C13B 1.390(8) . . no
C13A C18A 1.485(10) . . no
C13A C14A 1.390(7) . . no
C13B C14B 1.390(11) . . no
C13B C18B 1.491(13) . . no
C14A C15A 1.390(6) . . no
C14B C15B 1.390(7) . . no
C15A C16A 1.391(7) . . no
C15B C16B 1.390(7) . . no
C16A C17A 1.390(6) . . no
C16B C17B 1.390(7) . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C6 H6 0.9300 . . no
C9A H9A 0.9300 . . no
C9B H9B 0.9300 . . no
C10A H10A 0.9300 . . no
C10B H10B 0.9300 . . no
C12A H12A 0.9300 . . no
C12B H12B 0.9300 . . no
C14A H14A 0.9300 . . no
C14B H14B 0.9300 . . no
C15A H15A 0.9300 . . no
C15B H15B 0.9300 . . no
C17A H17A 0.9300 . . no
C17B H17B 0.9300 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C2 122.5(2) . . 11_554 no
C1 C1 C2 118.77(11) 20_554 . . no
C1 C1 C2 118.77(11) 20_554 . 11_554 no
C1 C2 C3 121.80(17) . . . no
C1 C2 C7 117.88(15) . . . no
C3 C2 C7 120.00(17) . . . no
C2 C3 C4 120.02(17) . . . no
C3 C4 C5 119.98(15) . . . no
C4 C5 C6 120.04(17) . . . no
C4 C5 C8A 125.9(2) . . . no
C4 C5 C8B 114.1(3) . . . no
C6 C5 C8A 113.9(2) . . . no
C6 C5 C8B 125.8(3) . . . no
C5 C6 C7 119.96(17) . . . no
C2 C7 C6 120.00(14) . . . no
C2 C7 C7 120.56(16) . . 20_554 no
C6 C7 C7 119.41(16) . . 20_554 no
C5 C8A C9A 122.6(4) . . . no
C5 C8A C17A 117.4(4) . . . no
C9A C8A C17A 120.0(5) . . . no
C5 C8B C9B 124.6(6) . . . no
C5 C8B C17B 115.4(5) . . . no
C9B C8B C17B 119.9(6) . . . no
C8A C9A C10A 120.0(4) . . . no
C8B C9B C10B 120.1(6) . . . no
C9A C10A C11A 120.0(4) . . . no
C9B C10B C11B 120.0(5) . . . no
C10A C11A C12A 120.0(4) . . . no
C10A C11A C16A 120.0(3) . . . no
C12A C11A C16A 120.0(4) . . . no
C12B C11B C16B 120.0(5) . . . no
C10B C11B C12B 120.0(5) . . . no
C10B C11B C16B 120.0(5) . . . no
C11A C12A C13A 120.0(4) . . . no
C11B C12B C13B 120.0(6) . . . no
C12A C13A C14A 120.0(4) . . . no
C14A C13A C18A 122.0(7) . . . no
C12A C13A C18A 117.9(7) . . . no
C12B C13B C18B 129.3(8) . . . no
C12B C13B C14B 120.0(5) . . . no
C14B C13B C18B 110.7(7) . . . no
C13A C14A C15A 120.0(5) . . . no
C13B C14B C15B 120.0(5) . . . no
C14A C15A C16A 120.0(4) . . . no
C14B C15B C16B 120.0(5) . . . no
C11A C16A C17A 120.0(4) . . . no
C11A C16A C15A 120.0(3) . . . no
C15A C16A C17A 120.0(4) . . . no
C11B C16B C15B 120.0(4) . . . no
C11B C16B C17B 120.0(4) . . . no
C15B C16B C17B 120.0(5) . . . no
C8A C17A C16A 120.0(5) . . . no
C8B C17B C16B 120.0(5) . . . no
O1A C18A O2A 122.2(12) . . . yes
O1A C18A C13A 114.8(9) . . . yes
O2A C18A C13A 123.0(14) . . . yes
O1B C18B O2B 128.6(14) . . . yes
O1B C18B C13B 124.1(13) . . . yes
O2B C18B C13B 107.0(12) . . . yes
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C8A C9A H9A 120.00 . . . no
C10A C9A H9A 120.00 . . . no
C8B C9B H9B 120.00 . . . no
C10B C9B H9B 120.00 . . . no
C9A C10A H10A 120.00 . . . no
C11A C10A H10A 120.00 . . . no
C9B C10B H10B 120.00 . . . no
C11B C10B H10B 120.00 . . . no
C11A C12A H12A 120.00 . . . no
C13A C12A H12A 120.00 . . . no
C13B C12B H12B 120.00 . . . no
C11B C12B H12B 120.00 . . . no
C15A C14A H14A 120.00 . . . no
C13A C14A H14A 120.00 . . . no
C13B C14B H14B 120.00 . . . no
C15B C14B H14B 120.00 . . . no
C14A C15A H15A 120.00 . . . no
C16A C15A H15A 120.00 . . . no
C14B C15B H15B 120.00 . . . no
C16B C15B H15B 120.00 . . . no
C8A C17A H17A 120.00 . . . no
C16A C17A H17A 120.00 . . . no
C8B C17B H17B 120.00 . . . no
C16B C17B H17B 120.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C2 C3 -23.17(15) 11_554 . . . no
C2 C1 C2 C7 163.41(9) 11_554 . . . no
C1 C1 C2 C3 156.83(10) 20_554 . . . no
C1 C1 C2 C7 -16.59(12) 20_554 . . . no
C1 C2 C3 C4 -173.30(12) . . . . no
C7 C2 C3 C4 0.0(2) . . . . no
C1 C2 C7 C6 173.55(11) . . . . no
C1 C2 C7 C7 -4.42(16) . . . 20_554 no
C3 C2 C7 C6 0.0(2) . . . . no
C3 C2 C7 C7 -177.96(12) . . . 20_554 no
C2 C3 C4 C5 0.0(2) . . . . no
C3 C4 C5 C6 0.0(2) . . . . no
C3 C4 C5 C8A 174.8(3) . . . . no
C4 C5 C6 C7 0.0(2) . . . . no
C8A C5 C6 C7 -175.4(3) . . . . no
C4 C5 C8A C9A -147.7(5) . . . . no
C4 C5 C8A C17A 31.9(7) . . . . no
C6 C5 C8A C9A 27.3(7) . . . . no
C6 C5 C8A C17A -153.1(5) . . . . no
C5 C6 C7 C2 0.0(2) . . . . no
C5 C6 C7 C7 178.00(13) . . . 20_554 no
C2 C7 C7 C2 14.82(18) . . 20_554 20_554 no
C2 C7 C7 C6 -163.16(13) . . 20_554 20_554 no
C6 C7 C7 C2 -163.16(13) . . 20_554 20_554 no
C6 C7 C7 C6 18.86(18) . . 20_554 20_554 no
C5 C8A C9A C10A 179.8(6) . . . . no
C17A C8A C9A C10A 0.2(11) . . . . no
C5 C8A C17A C16A -179.8(5) . . . . no
C9A C8A C17A C16A -0.2(10) . . . . no
C8A C9A C10A C11A -0.2(10) . . . . no
C9A C10A C11A C12A -179.9(5) . . . . no
C9A C10A C11A C16A 0.1(8) . . . . no
C10A C11A C12A C13A -180.0(5) . . . . no
C16A C11A C12A C13A 0.0(6) . . . . no
C10A C11A C16A C15A 180.0(5) . . . . no
C10A C11A C16A C17A 0.0(7) . . . . no
C12A C11A C16A C15A 0.0(6) . . . . no
C12A C11A C16A C17A 180.0(5) . . . . no
C11A C12A C13A C14A 0.0(7) . . . . no
C11A C12A C13A C18A -176.7(6) . . . . no
C12A C13A C14A C15A 0.0(7) . . . . no
C18A C13A C14A C15A 176.5(6) . . . . no
C12A C13A C18A O1A 180.0(7) . . . . no
C12A C13A C18A O2A -2.1(14) . . . . no
C14A C13A C18A O1A 3.4(12) . . . . no
C14A C13A C18A O2A -178.7(10) . . . . no
C13A C14A C15A C16A 0.0(7) . . . . no
C14A C15A C16A C11A 0.0(7) . . . . no
C14A C15A C16A C17A -180.0(5) . . . . no
C11A C16A C17A C8A 0.0(8) . . . . no
C15A C16A C17A C8A -180.0(6) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C12A H12A O2A 0.9300 2.5200 2.842(15) 100.00 . yes
C12A H12A O1B 0.9300 2.5600 3.310(9) 137.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide, methyl benzoate'
_refine_special_details          SQUEEZE
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C1N5DBC-1
_database_code_depnum_ccdc_archive 'CCDC 2210180'
loop_
_audit_author_name
_audit_author_address
'Ichiro Hisaki'
;Osaka University
Japan
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_publcif_datablock.id            {95ecf183-7ab7-4f12-aa4b-3d1b13863c10}

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
"5,5',5'',5'''-(dibenzo[g,p]chrysene-2,7,10,15-tetrayl)tetrakis(1-naphthoic acid)"
_chemical_name_common            C1N5DBC-1
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H40 O8'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C70 H40 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1009.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
H H 0.0000 0.0000 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
O O 0.0146 0.0081 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n'
_symmetry_Int_Tables_number      50

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 x,1/2-y,-z
4 1/2-x,y,-z
5 -x,-y,-z
6 1/2+x,1/2+y,-z
7 -x,1/2+y,z
8 1/2+x,-y,z

_cell_length_a                   38.629(1)
_cell_length_b                   32.6902(13)
_cell_length_c                   3.8606(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4875.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_measurement_reflns_used    14501
_cell_measurement_theta_min      1.86
_cell_measurement_theta_max      32.90
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            'yellowish green'

_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.687
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.061
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   ?
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  1.000

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.81059
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Pilatus100K, DECTRIS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            54995
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         33.29
_diffrn_reflns_theta_full        29.10
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5966
# number of observed reflections (> n sig(I))
_reflns_number_gt                4288
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.1788P)²+0.2576P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5966
_refine_ls_number_parameters     205
_refine_ls_number_restraints     199
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.2916
_refine_ls_wR_factor_gt          0.2807
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.054

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O Uani 0.51398(10) 0.45600(15) 0.627(2) 0.549(13) 0.0916(16) d DUP A 1
O1B O Uani 0.5195(2) 0.4580(3) 0.441(3) 0.451(13) 0.114(3) d DUP A 2
O2A O Uani 0.54504(8) 0.51223(10) 0.569(2) 0.549(13) 0.0920(16) d DUP A 1
O2B O Uani 0.5360(3) 0.5055(3) 0.791(3) 0.451(13) 0.131(3) d DUP A 2
C1 C Uani 0.75000 0.27124(6) 1.00000 1.000 0.0494(5) d STP . .
C2 C Uani 0.71753(3) 0.29238(5) 0.9291(3) 1.000 0.0503(4) d . . .
C3 C Uani 0.71675(4) 0.33260(5) 0.7972(4) 1.000 0.0536(4) d . . .
C4 C Uani 0.68651(4) 0.35147(5) 0.7075(4) 1.000 0.0584(5) d . . .
C5 C Uani 0.65427(4) 0.33204(5) 0.7549(4) 1.000 0.0576(5) d . . .
C6 C Uani 0.65505(3) 0.29206(5) 0.8690(4) 1.000 0.0550(5) d . . .
C7 C Uani 0.68583(3) 0.27150(5) 0.9486(3) 1.000 0.0521(4) d . . .
C8 C Uani 0.62047(4) 0.35142(5) 0.6707(4) 1.000 0.0621(5) d U . .
C9 C Uani 0.59577(4) 0.32894(6) 0.5003(4) 1.000 0.0635(5) d U . .
C10 C Uani 0.56372(4) 0.34550(7) 0.4084(4) 1.000 0.0742(6) d U . .
C11 C Uani 0.55624(4) 0.38524(6) 0.4831(5) 1.000 0.0737(5) d U . .
C12 C Uani 0.58010(4) 0.40999(6) 0.6588(4) 1.000 0.0687(5) d U . .
C13 C Uani 0.57441(5) 0.45177(6) 0.7412(5) 1.000 0.0746(6) d DU . .
C14 C Uani 0.59822(5) 0.47468(7) 0.9143(5) 1.000 0.0804(7) d U . .
C15 C Uani 0.62931(5) 0.45702(6) 1.0293(5) 1.000 0.0765(7) d U . .
C16 C Uani 0.63612(4) 0.41728(6) 0.9564(4) 1.000 0.0668(6) d U . .
C17 C Uani 0.61302(4) 0.39282(5) 0.7622(4) 1.000 0.0651(5) d U . .
C18A C Uani 0.54184(13) 0.47421(19) 0.635(2) 0.549(13) 0.0660(17) d DUP A 1
C18B C Uani 0.5401(3) 0.4698(3) 0.660(4) 0.451(13) 0.102(4) d DUP A 2
H2A H Uiso 0.52615 0.52174 0.51549 0.549(13) 0.1380 c RDU A 1
H2B H Uiso 0.51785 0.51542 0.71939 0.451(13) 0.1970 c RDU A 2
H3 H Uiso 0.73748 0.34672 0.77038 1.000 0.0640 c RU . .
H4 H Uiso 0.68720 0.37764 0.61340 1.000 0.0700 c RU . .
H6 H Uiso 0.63420 0.27815 0.89408 1.000 0.0660 c RU . .
H9 H Uiso 0.60051 0.30184 0.44426 1.000 0.0760 c RU . .
H10 H Uiso 0.54743 0.32933 0.29576 1.000 0.0890 c RU . .
H11 H Uiso 0.53501 0.39611 0.41667 1.000 0.0880 c RU . .
H14 H Uiso 0.59388 0.50221 0.95673 1.000 0.0960 c RU . .
H15 H Uiso 0.64513 0.47251 1.15488 1.000 0.0920 c RU . .
H16 H Uiso 0.65663 0.40576 1.03644 1.000 0.0800 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C18A 1.230(7) . . yes
O1B C18B 1.224(17) . . yes
O2A C18A 1.275(7) . . yes
O2B C18B 1.282(15) . . yes
O2A H2A 0.8200 . . no
O2B H2B 0.8200 . . no
C1 C1 1.389(3) . 2_655 no
C1 C2 1.4580(16) . . no
C1 C2 1.4580(16) . 4_657 no
C2 C7 1.4040(18) . . no
C2 C3 1.410(2) . . no
C3 C4 1.366(2) . . no
C4 C5 1.410(2) . . no
C5 C8 1.487(2) . . no
C5 C6 1.380(2) . . no
C6 C7 1.4000(18) . . no
C7 C7 1.461(2) . 3_557 no
C8 C17 1.428(2) . . no
C8 C9 1.372(2) . . no
C9 C10 1.397(2) . . no
C10 C11 1.362(3) . . no
C11 C12 1.402(2) . . no
C12 C13 1.420(3) . . no
C12 C17 1.446(2) . . no
C13 C18A 1.513(6) . . no
C13 C18B 1.484(12) . . no
C13 C14 1.361(3) . . no
C14 C15 1.405(3) . . no
C15 C16 1.355(3) . . no
C16 C17 1.413(2) . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C6 H6 0.9300 . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 H11 0.9300 . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C16 H16 0.9300 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18A O2A H2A 110.00 . . . no
C18B O2B H2B 109.00 . . . no
C1 C1 C2 118.29(9) 2_655 . 4_657 no
C1 C1 C2 118.29(9) 2_655 . . no
C2 C1 C2 123.41(16) . . 4_657 no
C3 C2 C7 117.00(12) . . . no
C1 C2 C3 121.88(13) . . . no
C1 C2 C7 120.65(14) . . . no
C2 C3 C4 122.07(14) . . . no
C3 C4 C5 121.28(15) . . . no
C4 C5 C8 123.72(14) . . . no
C4 C5 C6 116.68(14) . . . no
C6 C5 C8 119.51(13) . . . no
C5 C6 C7 122.92(13) . . . no
C6 C7 C7 121.45(12) . . 3_557 no
C2 C7 C7 118.85(12) . . 3_557 no
C2 C7 C6 119.71(14) . . . no
C5 C8 C9 119.15(15) . . . no
C5 C8 C17 121.78(14) . . . no
C9 C8 C17 119.08(15) . . . no
C8 C9 C10 122.03(18) . . . no
C9 C10 C11 120.26(17) . . . no
C10 C11 C12 120.91(15) . . . no
C11 C12 C17 119.20(17) . . . no
C11 C12 C13 124.20(16) . . . no
C13 C12 C17 116.60(15) . . . no
C12 C13 C18A 122.3(3) . . . no
C12 C13 C14 122.32(18) . . . no
C14 C13 C18B 119.3(5) . . . no
C14 C13 C18A 115.4(3) . . . no
C12 C13 C18B 118.2(4) . . . no
C13 C14 C15 120.5(2) . . . no
C14 C15 C16 119.63(18) . . . no
C15 C16 C17 122.01(16) . . . no
C8 C17 C16 122.69(15) . . . no
C8 C17 C12 118.47(14) . . . no
C12 C17 C16 118.82(15) . . . no
O1A C18A C13 120.0(5) . . . yes
O2A C18A C13 116.5(4) . . . yes
O1A C18A O2A 123.5(5) . . . yes
O2B C18B C13 112.9(10) . . . yes
O1B C18B O2B 118.6(11) . . . yes
O1B C18B C13 127.0(10) . . . yes
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C3 C4 H4 119.00 . . . no
C5 C4 H4 119.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C9 H9 119.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 119.00 . . . no
C17 C16 H16 119.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C3 -155.79(10) 2_655 . . . no
C1 C1 C2 C7 16.09(12) 2_655 . . . no
C2 C1 C2 C3 24.21(15) 4_657 . . . no
C2 C1 C2 C7 -163.92(10) 4_657 . . . no
C1 C2 C3 C4 175.30(13) . . . . no
C7 C2 C3 C4 3.1(2) . . . . no
C1 C2 C7 C6 -178.02(11) . . . . no
C1 C2 C7 C7 1.83(17) . . . 3_557 no
C3 C2 C7 C6 -5.76(19) . . . . no
C3 C2 C7 C7 174.09(12) . . . 3_557 no
C2 C3 C4 C5 2.4(2) . . . . no
C3 C4 C5 C6 -5.1(2) . . . . no
C3 C4 C5 C8 178.38(15) . . . . no
C4 C5 C6 C7 2.4(2) . . . . no
C8 C5 C6 C7 179.05(14) . . . . no
C4 C5 C8 C9 136.03(17) . . . . no
C4 C5 C8 C17 -43.9(2) . . . . no
C6 C5 C8 C9 -40.4(2) . . . . no
C6 C5 C8 C17 139.66(16) . . . . no
C5 C6 C7 C2 3.1(2) . . . . no
C5 C6 C7 C7 -176.75(13) . . . 3_557 no
C2 C7 C7 C2 -10.55(17) . . 3_557 3_557 no
C2 C7 C7 C6 169.29(12) . . 3_557 3_557 no
C6 C7 C7 C2 169.29(12) . . 3_557 3_557 no
C6 C7 C7 C6 -10.87(19) . . 3_557 3_557 no
C5 C8 C9 C10 -178.91(15) . . . . no
C17 C8 C9 C10 1.1(2) . . . . no
C5 C8 C17 C12 177.50(14) . . . . no
C5 C8 C17 C16 -4.1(2) . . . . no
C9 C8 C17 C12 -2.5(2) . . . . no
C9 C8 C17 C16 175.98(15) . . . . no
C8 C9 C10 C11 0.9(3) . . . . no
C9 C10 C11 C12 -1.3(3) . . . . no
C10 C11 C12 C13 179.02(17) . . . . no
C10 C11 C12 C17 -0.2(3) . . . . no
C11 C12 C13 C14 179.59(18) . . . . no
C11 C12 C13 C18A -2.0(4) . . . . no
C17 C12 C13 C14 -1.2(3) . . . . no
C17 C12 C13 C18A 177.3(3) . . . . no
C11 C12 C17 C8 2.0(2) . . . . no
C11 C12 C17 C16 -176.45(15) . . . . no
C13 C12 C17 C8 -177.21(15) . . . . no
C13 C12 C17 C16 4.3(2) . . . . no
C12 C13 C14 C15 -2.2(3) . . . . no
C18A C13 C14 C15 179.3(3) . . . . no
C12 C13 C18A O1A 34.6(9) . . . . no
C12 C13 C18A O2A -147.8(5) . . . . no
C14 C13 C18A O1A -146.9(6) . . . . no
C14 C13 C18A O2A 30.8(8) . . . . no
C13 C14 C15 C16 2.3(3) . . . . no
C14 C15 C16 C17 0.9(3) . . . . no
C15 C16 C17 C8 177.28(16) . . . . no
C15 C16 C17 C12 -4.3(2) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O2A H2A O1A 0.8200 1.8000 2.617(6) 176.00 5_666 yes
O2A H2A O1B 0.8200 1.8900 2.677(9) 160.00 5_666 yes
C11 H11 O1A 0.9300 2.2700 2.885(5) 123.00 . yes
C11 H11 O1B 0.9300 2.1100 2.775(9) 127.00 . yes
C14 H14 O2B 0.9300 2.3300 2.649(12) 100.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide, 5-tert-butyl-m-xylene'
_refine_special_details          SQUEEZE
