#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:11:46 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/37/1553709.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1553709
loop_
_publ_author_name
'Hisaki, Ichiro'
'Ikenaka, Nobuaki'
'Tsuzuki, Seiji'
'Tohnai, Norimitsu'
_publ_section_title
;
 Sterically crowded hydrogen-bonded hexagonal network frameworks
;
_journal_issue                   2
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              338
_journal_paper_doi               10.1039/C7QM00544J
_journal_volume                  2
_journal_year                    2018
_chemical_formula_moiety         'C60 H24 F12 O12'
_chemical_formula_sum            'C60 H24 F12 O12'
_chemical_formula_weight         1164.82
_chemical_name_systematic
hexakis(4-carboxy-3,5-difluorophenyl)triphenylene
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-10-06 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.869(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.2591(3)
_cell_length_b                   38.9347(8)
_cell_length_c                   18.0305(4)
_cell_measurement_reflns_used    12870
_cell_measurement_temperature    213
_cell_measurement_theta_max      76.70
_cell_measurement_theta_min      4.55
_cell_volume                     8586.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.5a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.5a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.5a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      213
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  XtaLAB200
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         77.493
_diffrn_reflns_theta_min         3.788
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.5a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF, methyl benzoate'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.481
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8961
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.1061
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3522
_refine_ls_wR_factor_ref         0.3784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5769
_reflns_number_total             8961
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7qm00544j2.cif
_cod_data_source_block           TpF-1
_cod_database_code               1553709
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.6143(3) 0.27935(15) 0.51982(17) 0.251(3) Uani 1 1 d D . . . .
H5O H 0.6599 0.2777 0.4888 0.301 Uiso 1 1 calc DR U . . .
O6 O 0.7582(3) 0.27552(12) 0.59112(15) 0.1922(19) Uani 1 1 d . . . . .
C1 C 0.2786(2) 0.39760(4) 0.96733(12) 0.0667(6) Uani 1 1 d . . . . .
C2 C 0.3056(2) 0.36656(4) 0.93709(12) 0.0671(6) Uani 1 1 d . . . . .
H2 H 0.3438 0.3667 0.8943 0.081 Uiso 1 1 calc R U . . .
C3 C 0.27871(17) 0.33475(4) 0.96734(10) 0.0562(5) Uani 1 1 d . . . . .
C4 C 0.30798(17) 0.30231(4) 0.93354(10) 0.0569(5) Uani 1 1 d . . . . .
C5 C 0.36666(19) 0.30104(4) 0.86897(11) 0.0642(6) Uani 1 1 d . . . . .
H5 H 0.3845 0.3216 0.8465 0.077 Uiso 1 1 calc R U . . .
C6 C 0.39879(19) 0.27072(5) 0.83761(11) 0.0634(6) Uani 1 1 d . . . . .
C7 C 0.37182(19) 0.23935(4) 0.87095(11) 0.0630(6) Uani 1 1 d . . . . .
C8 C 0.31334(18) 0.24025(4) 0.93377(11) 0.0613(6) Uani 1 1 d . . . . .
H8 H 0.2951 0.2196 0.9555 0.074 Uiso 1 1 calc R U . . .
C9 C 0.28022(17) 0.27095(4) 0.96633(10) 0.0559(5) Uani 1 1 d . . . . .
C10 C 0.3138(2) 0.42969(5) 0.93097(13) 0.0761(7) Uani 1 1 d . . . . .
C11 C 0.4233(6) 0.43409(14) 0.9181(4) 0.095(2) Uani 0.460(3) 1 d . . P A 2
H11 H 0.4742 0.4173 0.9325 0.114 Uiso 0.460(3) 1 calc R U P A 2
C12 C 0.4556(7) 0.46367(17) 0.8839(5) 0.113(3) Uani 0.460(3) 1 d . . P A 2
F1 F 0.5601(6) 0.46905(15) 0.8726(4) 0.181(3) Uani 0.460(3) 1 d . . P A 2
C19 C 0.3820(6) 0.45294(12) 0.9690(3) 0.102(2) Uani 0.540(3) 1 d . . P A 1
H19 H 0.4047 0.4491 1.0186 0.123 Uiso 0.540(3) 1 calc R U P A 1
C18 C 0.4165(8) 0.48204(15) 0.9326(4) 0.130(3) Uani 0.540(3) 1 d . . P A 1
F3 F 0.4845(7) 0.50370(13) 0.9725(2) 0.202(3) Uani 0.540(3) 1 d . . P A 1
C13 C 0.3823(4) 0.48951(7) 0.8599(2) 0.1111(12) Uani 1 1 d . . . . .
C14 C 0.2729(8) 0.48214(16) 0.8722(5) 0.117(3) Uani 0.460(3) 1 d . . P A 2
F2 F 0.1935(5) 0.50562(10) 0.8525(4) 0.158(2) Uani 0.460(3) 1 d . . P A 2
C15 C 0.2349(6) 0.45301(12) 0.9078(3) 0.0899(18) Uani 0.460(3) 1 d . . P A 2
H15 H 0.1613 0.4497 0.9153 0.108 Uiso 0.460(3) 1 calc R U P A 2
C17 C 0.3214(6) 0.46544(13) 0.8235(3) 0.0938(17) Uani 0.540(3) 1 d . . P A 1
F4 F 0.2947(5) 0.47124(12) 0.7510(2) 0.175(2) Uani 0.540(3) 1 d . . P A 1
C16 C 0.2872(5) 0.43637(11) 0.8574(3) 0.0873(15) Uani 0.540(3) 1 d . . P A 1
H16 H 0.2444 0.4206 0.8297 0.105 Uiso 0.540(3) 1 calc R U P A 1
C20 C 0.4640(2) 0.27241(6) 0.77073(12) 0.0714(7) Uani 1 1 d . . . . .
C21 C 0.5667(5) 0.2577(2) 0.7741(3) 0.141(4) Uani 0.534(4) 1 d . . P B 1
H21 H 0.5948 0.2460 0.8161 0.169 Uiso 0.534(4) 1 calc R U P B 1
C22 C 0.6258(6) 0.2613(3) 0.7117(4) 0.171(5) Uani 0.534(4) 1 d . . P B 1
F5 F 0.7256(6) 0.2461(3) 0.7150(4) 0.377(9) Uani 0.534(4) 1 d . . P B 1
C29 C 0.4328(5) 0.2592(3) 0.7056(3) 0.108(3) Uani 0.466(4) 1 d . . P B 2
H29 H 0.3659 0.2479 0.6995 0.129 Uiso 0.466(4) 1 calc R U P B 2
C28 C 0.4980(7) 0.2618(4) 0.6456(4) 0.146(5) Uani 0.466(4) 1 d . . P B 2
F8 F 0.4641(4) 0.2450(3) 0.5834(2) 0.271(7) Uani 0.466(4) 1 d . . P B 2
C23 C 0.5913(3) 0.27643(10) 0.64732(17) 0.1153(12) Uani 1 1 d . . . . .
C24 C 0.4861(6) 0.28853(17) 0.6474(3) 0.0873(17) Uani 0.534(4) 1 d . . P B 1
F6 F 0.4442(3) 0.30498(14) 0.58582(18) 0.1446(19) Uani 0.534(4) 1 d . . P B 1
C25 C 0.4237(4) 0.28756(14) 0.7080(2) 0.0747(13) Uani 0.534(4) 1 d . . P B 1
H25 H 0.3543 0.2973 0.7054 0.090 Uiso 0.534(4) 1 calc R U P B 1
C27 C 0.6165(7) 0.2970(2) 0.7114(5) 0.121(3) Uani 0.466(4) 1 d . . P B 2
F7 F 0.7115(6) 0.3161(2) 0.7164(4) 0.211(4) Uani 0.466(4) 1 d . . P B 2
C26 C 0.5559(7) 0.29467(19) 0.7727(4) 0.111(3) Uani 0.466(4) 1 d . . P B 2
H26 H 0.5749 0.3075 0.8150 0.133 Uiso 0.466(4) 1 calc R U P B 2
C30 C 0.4048(2) 0.20540(5) 0.84178(12) 0.0722(7) Uani 1 1 d . . . . .
C31 C 0.4640(5) 0.18171(10) 0.8897(2) 0.0869(15) Uani 0.551(3) 1 d . . P C 1
H31 H 0.4858 0.1879 0.9383 0.104 Uiso 0.551(3) 1 calc R U P C 1
C32 C 0.4885(6) 0.14932(11) 0.8629(3) 0.106(2) Uani 0.551(3) 1 d . . P C 1
F9 F 0.5508(6) 0.12816(10) 0.9087(2) 0.182(3) Uani 0.551(3) 1 d . . P C 1
C39 C 0.5123(6) 0.19984(16) 0.8296(4) 0.099(2) Uani 0.449(3) 1 d . . P C 2
H39 H 0.5641 0.2172 0.8366 0.119 Uiso 0.449(3) 1 calc R U P C 2
C38 C 0.5406(7) 0.1679(2) 0.8068(6) 0.131(3) Uani 0.449(3) 1 d . . P C 2
F12 F 0.6478(5) 0.16361(16) 0.7942(5) 0.199(4) Uani 0.449(3) 1 d . . P C 2
C33 C 0.4634(3) 0.14061(8) 0.78925(19) 0.1054(10) Uani 1 1 d . . . . .
C34 C 0.4051(5) 0.16257(14) 0.7486(3) 0.0884(16) Uani 0.551(3) 1 d . . P C 1
F10 F 0.3690(4) 0.15303(10) 0.67851(19) 0.1424(18) Uani 0.551(3) 1 d . . P C 1
C35 C 0.3750(4) 0.19464(11) 0.7711(2) 0.0780(13) Uani 0.551(3) 1 d . . P C 1
H35 H 0.3345 0.2090 0.7385 0.094 Uiso 0.551(3) 1 calc R U P C 1
C37 C 0.3558(8) 0.15141(19) 0.7896(6) 0.120(3) Uani 0.449(3) 1 d . . P C 2
F11 F 0.2774(6) 0.12853(14) 0.7713(5) 0.198(4) Uani 0.449(3) 1 d . . P C 2
C36 C 0.3238(6) 0.18253(15) 0.8169(4) 0.101(2) Uani 0.449(3) 1 d . . P C 2
H36 H 0.2502 0.1880 0.8187 0.121 Uiso 0.449(3) 1 calc R U P C 2
C40 C 0.4177(5) 0.52199(9) 0.8252(2) 0.1309(15) Uani 1 1 d . . . . .
O1 O 0.4591(10) 0.51950(16) 0.7607(4) 0.157(5) Uani 0.416(10) 1 d . . P D 2
H1O H 0.4754 0.5387 0.7463 0.188 Uiso 0.416(10) 1 calc R U P D 2
O2 O 0.4385(12) 0.54663(18) 0.8630(6) 0.136(4) Uani 0.416(10) 1 d . . P D 2
O3 O 0.4964(7) 0.5354(2) 0.8453(5) 0.152(4) Uani 0.584(10) 1 d . . P D 1
O4 O 0.3419(6) 0.53642(15) 0.7763(4) 0.163(4) Uani 0.584(10) 1 d . . P D 1
H4O H 0.3667 0.5541 0.7595 0.196 Uiso 0.584(10) 1 calc R U P D 1
C41 C 0.6603(3) 0.27854(12) 0.58256(19) 0.1287(14) Uani 1 1 d D . . . .
C42 C 0.4981(5) 0.10655(10) 0.7591(3) 0.1308(15) Uani 1 1 d . . . . .
O7 O 0.4408(6) 0.0920(2) 0.7171(7) 0.187(6) Uani 0.604(12) 1 d . . P E 1
H7O H 0.4701 0.0740 0.7054 0.224 Uiso 0.604(12) 1 calc R U P E 1
O8 O 0.5973(6) 0.09629(16) 0.7805(4) 0.171(4) Uani 0.604(12) 1 d . . P E 1
O9 O 0.4816(14) 0.07861(17) 0.7969(6) 0.179(7) Uani 0.396(12) 1 d . . P E 2
O10 O 0.5121(14) 0.1054(2) 0.6943(5) 0.154(6) Uani 0.396(12) 1 d . . P E 2
H10O H 0.5199 0.0854 0.6818 0.184 Uiso 0.396(12) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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_3
C41 O5 H5O 109.5 . .
C2 C1 C1 118.52(10) . 2_557
C2 C1 C10 118.55(18) . .
C1 C1 C10 122.90(11) 2_557 .
C1 C2 C3 123.56(17) . .
C1 C2 H2 118.2 . .
C3 C2 H2 118.2 . .
C2 C3 C3 117.92(10) . 2_557
C2 C3 C4 122.13(15) . .
C3 C3 C4 119.95(8) 2_557 .
C9 C4 C5 117.85(14) . .
C9 C4 C3 120.16(14) . .
C5 C4 C3 121.97(14) . .
C6 C5 C4 123.01(15) . .
C6 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C5 C6 C7 119.03(15) . .
C5 C6 C20 118.49(17) . .
C7 C6 C20 122.45(16) . .
C8 C7 C6 118.51(15) . .
C8 C7 C30 118.72(16) . .
C6 C7 C30 122.76(16) . .
C7 C8 C9 123.04(15) . .
C7 C8 H8 118.5 . .
C9 C8 H8 118.5 . .
C8 C9 C4 118.55(15) . .
C8 C9 C9 121.56(9) . 2_557
C4 C9 C9 119.88(9) . 2_557
C16 C10 C19 116.9(3) . .
C15 C10 C11 122.5(4) . .
C16 C10 C1 121.9(3) . .
C15 C10 C1 118.0(3) . .
C19 C10 C1 121.0(3) . .
C11 C10 C1 119.3(3) . .
C12 C11 C10 119.3(6) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
F1 C12 C11 120.7(8) . .
F1 C12 C13 116.4(5) . .
C11 C12 C13 122.8(7) . .
C10 C19 C18 119.4(5) . .
C10 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
F3 C18 C13 120.6(4) . .
F3 C18 C19 116.8(5) . .
C13 C18 C19 122.6(5) . .
F3 F3 C18 119.2(5) 5_667 .
C17 C13 C18 116.2(3) . .
C12 C13 C14 113.9(4) . .
C17 C13 C40 123.8(4) . .
C18 C13 C40 120.0(4) . .
C12 C13 C40 122.8(4) . .
C14 C13 C40 123.3(4) . .
F2 C14 C15 114.1(7) . .
F2 C14 C13 119.6(4) . .
C15 C14 C13 126.2(7) . .
C10 C15 C14 115.2(6) . .
C10 C15 H15 122.4 . .
C14 C15 H15 122.4 . .
C13 C17 F4 116.7(4) . .
C13 C17 C16 122.4(5) . .
F4 C17 C16 120.8(5) . .
C17 C16 C10 122.1(5) . .
C17 C16 H16 119.0 . .
C10 C16 H16 119.0 . .
C25 C20 C21 120.1(3) . .
C29 C20 C26 116.3(4) . .
C29 C20 C6 124.4(3) . .
C25 C20 C6 121.0(3) . .
C21 C20 C6 118.9(3) . .
C26 C20 C6 118.3(3) . .
C20 C21 C22 116.7(5) . .
C20 C21 H21 121.6 . .
C22 C21 H21 121.6 . .
C23 C22 F5 117.4(3) . .
C23 C22 C21 126.3(5) . .
F5 C22 C21 116.2(5) . .
C22 F5 F5 106.1(9) . 7_656
C20 C29 C28 121.2(7) . .
C20 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C23 C28 F8 117.7(5) . .
C23 C28 C29 125.1(8) . .
F8 C28 C29 116.9(9) . .
C22 C23 C24 113.0(3) . .
C28 C23 C27 114.5(4) . .
C28 C23 C41 124.1(4) . .
C22 C23 C41 122.6(3) . .
C24 C23 C41 124.4(4) . .
C27 C23 C41 120.2(4) . .
F6 C24 C23 117.8(4) . .
F6 C24 C25 117.6(6) . .
C23 C24 C25 124.3(5) . .
C20 C25 C24 119.3(5) . .
C20 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C26 C27 F7 118.8(8) . .
C26 C27 C23 121.1(7) . .
F7 C27 C23 119.5(5) . .
C27 C26 C20 119.4(7) . .
C27 C26 H26 120.3 . .
C20 C26 H26 120.3 . .
C39 C30 C36 121.6(4) . .
C35 C30 C31 117.3(3) . .
C35 C30 C7 122.6(3) . .
C39 C30 C7 119.0(3) . .
C36 C30 C7 118.6(3) . .
C31 C30 C7 119.9(2) . .
C32 C31 C30 119.3(4) . .
C32 C31 H31 120.4 . .
C30 C31 H31 120.4 . .
F9 C32 C33 120.8(3) . .
F9 C32 C31 117.6(5) . .
C33 C32 C31 121.1(4) . .
C38 C39 C30 117.5(7) . .
C38 C39 H39 121.3 . .
C30 C39 H39 121.3 . .
F12 C38 C39 115.6(8) . .
F12 C38 C33 120.0(5) . .
C39 C38 C33 124.1(7) . .
C34 C33 C32 117.1(3) . .
C37 C33 C38 112.7(4) . .
C34 C33 C42 122.1(4) . .
C37 C33 C42 124.2(4) . .
C32 C33 C42 120.8(4) . .
C38 C33 C42 122.0(4) . .
C33 C34 F10 118.2(4) . .
C33 C34 C35 125.3(4) . .
F10 C34 C35 116.5(5) . .
C30 C35 C34 119.6(4) . .
C30 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
F11 C37 C36 117.3(8) . .
F11 C37 C33 117.8(5) . .
C36 C37 C33 124.3(7) . .
C37 C36 C30 117.8(7) . .
C37 C36 H36 121.1 . .
C30 C36 H36 121.1 . .
O2 C40 O1 119.2(6) . .
O3 C40 O4 123.2(5) . .
O3 C40 C13 121.4(5) . .
O2 C40 C13 120.0(5) . .
O1 C40 C13 117.0(4) . .
O4 C40 C13 114.7(4) . .
C40 O1 H1O 109.5 . .
C40 O4 H4O 109.5 . .
O6 C41 O5 120.7(3) . .
O6 C41 C23 120.5(3) . .
O5 C41 C23 118.2(4) . .
O10 C42 O9 121.2(6) . .
O7 C42 O8 123.8(4) . .
O7 C42 C33 119.9(5) . .
O10 C42 C33 116.8(5) . .
O9 C42 C33 119.1(4) . .
O8 C42 C33 116.2(4) . .
C42 O7 H7O 109.5 . .
C42 O10 H10O 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 C41 1.230(5) .
O5 H5O 0.8200 .
O6 C41 1.205(5) .
C1 C2 1.376(2) .
C1 C1 1.411(4) 2_557
C1 C10 1.488(2) .
C2 C3 1.402(2) .
C2 H2 0.9300 .
C3 C3 1.412(3) 2_557
C3 C4 1.458(2) .
C4 C9 1.408(2) .
C4 C5 1.410(2) .
C5 C6 1.378(2) .
C5 H5 0.9300 .
C6 C7 1.410(3) .
C6 C20 1.492(2) .
C7 C8 1.381(2) .
C7 C30 1.489(2) .
C8 C9 1.404(2) .
C8 H8 0.9300 .
C9 C9 1.465(3) 2_557
C10 C16 1.369(5) .
C10 C15 1.371(7) .
C10 C19 1.383(6) .
C10 C11 1.387(7) .
C11 C12 1.377(7) .
C11 H11 0.9300 .
C12 F1 1.327(10) .
C12 C13 1.398(10) .
C19 C18 1.390(6) .
C19 H19 0.9300 .
C18 F3 1.358(8) .
C18 C13 1.379(8) .
F3 F3 1.077(9) 5_667
C13 C17 1.342(7) .
C13 C14 1.403(10) .
C13 C40 1.489(4) .
C14 F2 1.365(10) .
C14 C15 1.399(7) .
C15 H15 0.9300 .
C17 F4 1.344(6) .
C17 C16 1.367(5) .
C16 H16 0.9300 .
C20 C29 1.315(7) .
C20 C25 1.340(6) .
C20 C21 1.381(6) .
C20 C26 1.420(8) .
C21 C22 1.385(5) .
C21 H21 0.9300 .
C22 C23 1.345(7) .
C22 F5 1.355(7) .
F5 F5 1.39(2) 7_656
C29 C28 1.392(7) .
C29 H29 0.9300 .
C28 C23 1.276(12) .
C28 F8 1.341(11) .
C23 C24 1.373(8) .
C23 C27 1.422(10) .
C23 C41 1.489(3) .
C24 F6 1.353(7) .
C24 C25 1.375(6) .
C25 H25 0.9300 .
C27 C26 1.375(7) .
C27 F7 1.380(11) .
C26 H26 0.9300 .
C30 C35 1.368(5) .
C30 C39 1.368(7) .
C30 C36 1.385(8) .
C30 C31 1.428(5) .
C31 C32 1.391(5) .
C31 H31 0.9300 .
C32 F9 1.364(7) .
C32 C33 1.385(6) .
C39 C38 1.362(7) .
C39 H39 0.9300 .
C38 F12 1.359(10) .
C38 C33 1.444(10) .
C33 C34 1.307(7) .
C33 C37 1.385(10) .
C33 C42 1.506(4) .
C34 F10 1.362(6) .
C34 C35 1.371(6) .
C35 H35 0.9300 .
C37 F11 1.335(11) .
C37 C36 1.375(8) .
C36 H36 0.9300 .
C40 O3 1.134(8) .
C40 O2 1.194(11) .
C40 O1 1.303(8) .
C40 O4 1.358(7) .
O1 H1O 0.8200 .
O4 H4O 0.8200 .
C42 O7 1.148(7) .
C42 O10 1.192(9) .
C42 O9 1.307(9) .
C42 O8 1.313(7) .
O7 H7O 0.8200 .
O10 H10O 0.8200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1O O9 4_656 2.647(11) 0.820 1.832 172.3 no
O4 H4O O8 4_656 2.672(9) 0.820 1.858 172.0 no
O5 H5O O6 2_656 2.625(5) 0.820 1.813 170.3 no
O7 H7O O2 4_646 2.770(15) 0.820 2.025 151.0 no
O7 H7O O3 4_646 2.613(13) 0.820 1.821 161.9 no
O10 H10O O2 4_646 2.599(13) 0.820(9) 1.800(9) 164.3(10) no
O10 H10O O3 4_646 2.820(12) 0.820(9) 2.014(9) 167.3(12) 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_4
C1 C1 C2 C3 0.5(5) 2_557 .
C10 C1 C2 C3 178.7(2) . .
C1 C2 C3 C3 -0.4(5) . 2_557
C1 C2 C3 C4 179.5(2) . .
C2 C3 C4 C9 179.4(2) . .
C3 C3 C4 C9 -0.7(4) 2_557 .
C2 C3 C4 C5 1.0(4) . .
C3 C3 C4 C5 -179.1(3) 2_557 .
C9 C4 C5 C6 -0.9(4) . .
C3 C4 C5 C6 177.5(2) . .
C4 C5 C6 C7 0.3(4) . .
C4 C5 C6 C20 -177.9(2) . .
C5 C6 C7 C8 0.4(4) . .
C20 C6 C7 C8 178.5(2) . .
C5 C6 C7 C30 -178.9(2) . .
C20 C6 C7 C30 -0.8(4) . .
C6 C7 C8 C9 -0.5(4) . .
C30 C7 C8 C9 178.8(2) . .
C7 C8 C9 C4 -0.1(4) . .
C7 C8 C9 C9 -179.0(3) . 2_557
C5 C4 C9 C8 0.8(4) . .
C3 C4 C9 C8 -177.6(2) . .
C5 C4 C9 C9 179.7(2) . 2_557
C3 C4 C9 C9 1.3(4) . 2_557
C2 C1 C10 C16 55.6(4) . .
C1 C1 C10 C16 -126.4(4) 2_557 .
C2 C1 C10 C15 122.9(4) . .
C1 C1 C10 C15 -59.1(5) 2_557 .
C2 C1 C10 C19 -119.6(4) . .
C1 C1 C10 C19 58.5(6) 2_557 .
C2 C1 C10 C11 -53.7(5) . .
C1 C1 C10 C11 124.4(5) 2_557 .
C15 C10 C11 C12 3.1(9) . .
C1 C10 C11 C12 179.5(6) . .
C10 C11 C12 F1 178.3(7) . .
C10 C11 C12 C13 -1.3(11) . .
C16 C10 C19 C18 2.3(9) . .
C1 C10 C19 C18 177.7(6) . .
C10 C19 C18 F3 -179.2(8) . .
C10 C19 C18 C13 2.4(12) . .
C13 C18 F3 F3 -174.9(12) . 5_667
C19 C18 F3 F3 6.6(17) . 5_667
F3 C18 C13 C17 175.5(8) . .
C19 C18 C13 C17 -6.0(11) . .
F3 C18 C13 C40 -1.5(12) . .
C19 C18 C13 C40 176.9(7) . .
F1 C12 C13 C14 179.0(7) . .
C11 C12 C13 C14 -1.5(10) . .
F1 C12 C13 C40 -1.6(10) . .
C11 C12 C13 C40 177.9(6) . .
C12 C13 C14 F2 178.8(7) . .
C40 C13 C14 F2 -0.6(10) . .
C12 C13 C14 C15 2.8(11) . .
C40 C13 C14 C15 -176.6(7) . .
C11 C10 C15 C14 -1.8(8) . .
C1 C10 C15 C14 -178.3(5) . .
F2 C14 C15 C10 -177.4(6) . .
C13 C14 C15 C10 -1.2(11) . .
C18 C13 C17 F4 -175.1(7) . .
C40 C13 C17 F4 1.9(9) . .
C18 C13 C17 C16 5.2(9) . .
C40 C13 C17 C16 -177.8(6) . .
C13 C17 C16 C10 -0.7(9) . .
F4 C17 C16 C10 179.5(6) . .
C19 C10 C16 C17 -3.2(8) . .
C1 C10 C16 C17 -178.5(5) . .
C5 C6 C20 C29 -119.6(6) . .
C7 C6 C20 C29 62.3(6) . .
C5 C6 C20 C25 -60.1(4) . .
C7 C6 C20 C25 121.8(4) . .
C5 C6 C20 C21 120.6(6) . .
C7 C6 C20 C21 -57.5(6) . .
C5 C6 C20 C26 48.7(5) . .
C7 C6 C20 C26 -129.4(5) . .
C25 C20 C21 C22 3.4(12) . .
C6 C20 C21 C22 -177.3(8) . .
C20 C21 C22 C23 -2.8(18) . .
C20 C21 C22 F5 -178.7(11) . .
C23 C22 F5 F5 139.7(12) . 7_656
C21 C22 F5 F5 -44.0(19) . 7_656
C26 C20 C29 C28 11.5(12) . .
C6 C20 C29 C28 179.9(9) . .
C20 C29 C28 C23 0.6(19) . .
C20 C29 C28 F8 174.2(11) . .
F8 C28 C23 C27 173.3(11) . .
C29 C28 C23 C27 -13.2(17) . .
F8 C28 C23 C41 5.7(17) . .
C29 C28 C23 C41 179.2(10) . .
F5 C22 C23 C24 175.0(11) . .
C21 C22 C23 C24 -0.9(16) . .
F5 C22 C23 C41 -3.1(16) . .
C21 C22 C23 C41 -179.0(10) . .
C22 C23 C24 F6 178.5(8) . .
C41 C23 C24 F6 -3.4(8) . .
C22 C23 C24 C25 4.1(10) . .
C41 C23 C24 C25 -177.8(5) . .
C21 C20 C25 C24 -0.5(8) . .
C6 C20 C25 C24 -179.8(4) . .
F6 C24 C25 C20 -178.0(5) . .
C23 C24 C25 C20 -3.6(9) . .
C28 C23 C27 C26 13.9(13) . .
C41 C23 C27 C26 -178.0(7) . .
C28 C23 C27 F7 -175.0(11) . .
C41 C23 C27 F7 -6.9(11) . .
F7 C27 C26 C20 -173.8(8) . .
C23 C27 C26 C20 -2.6(12) . .
C29 C20 C26 C27 -10.0(10) . .
C6 C20 C26 C27 -179.2(6) . .
C8 C7 C30 C35 122.0(3) . .
C6 C7 C30 C35 -58.7(4) . .
C8 C7 C30 C39 -127.0(4) . .
C6 C7 C30 C39 52.3(5) . .
C8 C7 C30 C36 63.0(5) . .
C6 C7 C30 C36 -117.7(5) . .
C8 C7 C30 C31 -53.8(4) . .
C6 C7 C30 C31 125.5(4) . .
C35 C30 C31 C32 0.1(7) . .
C7 C30 C31 C32 176.2(5) . .
C30 C31 C32 F9 176.1(5) . .
C30 C31 C32 C33 4.6(9) . .
C36 C30 C39 C38 -13.9(10) . .
C7 C30 C39 C38 176.5(7) . .
C30 C39 C38 F12 179.0(8) . .
C30 C39 C38 C33 5.1(13) . .
F9 C32 C33 C34 -178.6(6) . .
C31 C32 C33 C34 -7.5(9) . .
F9 C32 C33 C42 3.9(9) . .
C31 C32 C33 C42 175.1(5) . .
F12 C38 C33 C37 -166.6(9) . .
C39 C38 C33 C37 7.1(13) . .
F12 C38 C33 C42 1.9(12) . .
C39 C38 C33 C42 175.5(8) . .
C32 C33 C34 F10 -172.8(6) . .
C42 C33 C34 F10 4.6(8) . .
C32 C33 C34 C35 5.9(9) . .
C42 C33 C34 C35 -176.7(5) . .
C31 C30 C35 C34 -1.9(7) . .
C7 C30 C35 C34 -177.8(4) . .
C33 C34 C35 C30 -1.2(9) . .
F10 C34 C35 C30 177.5(5) . .
C38 C33 C37 F11 177.5(9) . .
C42 C33 C37 F11 9.3(12) . .
C38 C33 C37 C36 -11.6(13) . .
C42 C33 C37 C36 -179.8(8) . .
F11 C37 C36 C30 174.8(8) . .
C33 C37 C36 C30 3.9(14) . .
C39 C30 C36 C37 9.8(10) . .
C7 C30 C36 C37 179.5(7) . .
C17 C13 C40 O3 -150.9(9) . .
C18 C13 C40 O3 25.9(11) . .
C12 C13 C40 O2 -91.8(11) . .
C14 C13 C40 O2 87.6(12) . .
C12 C13 C40 O1 66.0(9) . .
C14 C13 C40 O1 -114.7(9) . .
C17 C13 C40 O4 38.1(8) . .
C18 C13 C40 O4 -145.1(7) . .
C28 C23 C41 O6 -141.5(10) . .
C22 C23 C41 O6 -20.7(10) . .
C24 C23 C41 O6 161.4(6) . .
C27 C23 C41 O6 51.6(7) . .
C28 C23 C41 O5 30.0(10) . .
C22 C23 C41 O5 150.8(8) . .
C24 C23 C41 O5 -27.1(7) . .
C27 C23 C41 O5 -136.9(7) . .
C34 C33 C42 O7 -35.5(11) . .
C32 C33 C42 O7 141.8(10) . .
C37 C33 C42 O10 87.2(13) . .
C38 C33 C42 O10 -79.9(13) . .
C37 C33 C42 O9 -73.6(12) . .
C38 C33 C42 O9 119.3(12) . .
C34 C33 C42 O8 140.9(7) . .
C32 C33 C42 O8 -41.8(8) . .
