#------------------------------------------------------------------------------
#$Date: 2020-04-04 01:50:52 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134610.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_4134610
loop_
_publ_author_name
'Li, Yu-Lin'
'Alexandrov, Eugeny V.'
'Yin, Qi'
'Li, Lan'
'Fang, Zhi-Bin'
'Yuan, Wenbing'
'Proserpio, Davide M.'
'Liu, Tian-Fu'
_publ_section_title
;
 Record Complexity in the Polycatenation of Three Porous Hydrogen-bonded
 Organic Frameworks with Stepwise Adsorption Behaviors.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02406
_journal_year                    2020
_chemical_formula_moiety
'0.33(C24 H14 N3 O6), 0.33(C24 H16 N3 O6), 0.33(C24 H15 N3 O6)'
_chemical_formula_sum            'C24 H15 N3 O6'
_chemical_formula_weight         441.39
_chemical_name_systematic        PFC-12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   30.910
_cell_length_b                   27.384
_cell_length_c                   20.633
_cell_measurement_reflns_used    3973
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      58.55
_cell_measurement_theta_min      3.04
_cell_volume                     17464.585
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      272.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40721
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        60.743
_diffrn_reflns_theta_max         60.743
_diffrn_reflns_theta_min         3.039
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1508 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.7583.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
TITL 085_a.res in Cmca
CELL   30.9100   27.3840   20.6326     90.00     90.00     90.00
SPGR Cmca
# Solvent Accessible Volume =      6163
# Electrons Found in S.A.V. =       812
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.344 0.157 0.390 !       0.64 eA-3
C102 0.788 0.148 0.205 !       0.63 eA-3
C103 0.308 0.114 0.425 !       0.62 eA-3
C104 0.203 0.123 0.157 !       0.62 eA-3
C105 0.192 0.879 0.919 !       0.61 eA-3
C106 0.319 0.044 0.577 !       0.61 eA-3
C107 0.843 0.444 0.450 !       0.60 eA-3
C108 0.837 0.031 0.329 !       0.59 eA-3
C109 0.186 0.102 0.218 !       0.57 eA-3
C110 0.314 0.129 0.326 !       0.55 eA-3
C111 0.643 0.378 0.919 !       0.55 eA-3
C112 0.329 0.381 0.887 !       0.55 eA-3
C113 0.695 0.167 0.326 !       0.55 eA-3
C114 0.695 0.470 0.595 !       0.55 eA-3
C115 0.322 0.435 0.738 !       0.54 eA-3
C116 0.812 0.470 0.801 !       0.54 eA-3
C117 0.672 0.380 0.887 !       0.53 eA-3
C118 0.157 0.397 0.470 !       0.53 eA-3
C119 0.157 0.016 0.876 !       0.53 eA-3
C120 0.140 0.148 0.032 !       0.53 eA-3
C121 0.656 0.426 0.079 !       0.52 eA-3
C122 0.201 0.088 0.078 !       0.51 eA-3
C123 0.217 0.153 0.142 !       0.51 eA-3
C124 0.321 0.335 0.860 !       0.51 eA-3
C125 0.827 0.061 0.359 !       0.50 eA-3
C126 0.249 0.139 0.325 !       0.50 eA-3
C127 0.140 0.042 0.847 !       0.50 eA-3
;
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6722
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1778
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1596P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.3022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2329
_reflns_number_total             6722
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02406_si_003.cif
_cod_data_source_block           pfc_12_sq
_cod_original_cell_volume        17464.0
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               4134610
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.886
_shelx_estimated_absorpt_t_min   0.836
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1AA-H1AA
 0.84 with sigma of 0.02
3. Others
 Fixed Sof: H2(0.5)
4.a Riding coordinates:
 C42(H1AA,H2,H6)
4.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C32(H32), C18(H18), C10(H10), C9(H9), C17(H17), C3(H3), C37(H37),
 C31(H31), C4(H4), C40(H40), C25(H25), C11(H11), C38(H38), C20(H20), C12(H12),
 C26(H26), C19(H19)
4.c Idealised tetrahedral OH refined as rotating group:
 O5(H5), O9(H9A)
;
_olex2_submission_original_sample_id PFC-12
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
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
N6 N 0.000000 0.60593(17) -0.0992(2) 0.0857(14) Uani 1 2 d S T P . .
N4 N 0.03840(10) 0.26859(13) 0.67873(18) 0.0871(10) Uani 1 1 d . . . . .
N1 N 0.46167(10) 0.15359(12) 1.15559(16) 0.0858(10) Uani 1 1 d . . . . .
N2 N 0.500000 0.18381(17) 1.0639(2) 0.0844(13) Uani 1 2 d S T P . .
N5 N 0.03791(10) 0.57464(12) -0.00848(16) 0.0852(10) Uani 1 1 d . . . . .
N3 N 0.000000 0.23685(17) 0.7690(2) 0.0854(14) Uani 1 2 d S T P . .
O1AA O 0.30465(9) 0.22833(14) 0.90918(18) 0.1339(13) Uani 1 1 d D . . . .
O6 O 0.03608(11) 0.40098(14) 0.39147(16) 0.1344(13) Uani 1 1 d . . . . .
O0AA O 0.23178(10) 0.23583(14) 0.84422(16) 0.1363(13) Uani 1 1 d . . . . .
O2 O 0.53619(11) 0.02624(14) 1.44728(16) 0.1303(13) Uani 1 1 d . . . . .
O4 O 0.26886(10) 0.18962(14) 0.98747(16) 0.1364(13) Uani 1 1 d . . . . .
O5 O 0.19713(10) 0.19555(15) 0.92226(17) 0.1318(13) Uani 1 1 d . . . . .
H5 H 0.221615 0.194856 0.937542 0.198 Uiso 1 1 calc GR . . . .
O7 O 0.03611(11) 0.45414(14) 0.28764(16) 0.1290(13) Uani 1 1 d . . . . .
O8 O 0.23210(10) 0.61808(15) -0.17002(16) 0.1436(14) Uani 1 1 d . . . . .
O9 O 0.19659(10) 0.62511(17) -0.26247(19) 0.1432(15) Uani 1 1 d . . . . .
H9A H 0.220399 0.617568 -0.276855 0.215 Uiso 1 1 calc GR . . . .
C35 C 0.03619(12) 0.59434(15) -0.0673(2) 0.0817(12) Uani 1 1 d . . . . .
C36 C 0.07819(13) 0.60261(15) -0.1015(2) 0.0854(12) Uani 1 1 d . . . . .
C6 C 0.500000 0.1439(2) 1.1831(3) 0.0811(16) Uani 1 2 d S T P . .
C33 C 0.000000 0.5416(2) 0.0830(3) 0.0844(16) Uani 1 2 d S T P . .
C7 C 0.46362(13) 0.17359(15) 1.0956(2) 0.0831(11) Uani 1 1 d . . . . .
C34 C 0.000000 0.5655(2) 0.0184(3) 0.0790(16) Uani 1 2 d S T P . .
C22 C 0.03621(13) 0.24768(16) 0.7375(2) 0.0842(12) Uani 1 1 d . . . . .
C5 C 0.500000 0.1188(2) 1.2469(3) 0.0827(17) Uani 1 2 d S T P . .
C24 C 0.000000 0.3055(2) 0.5892(3) 0.0886(17) Uani 1 2 d S T P . .
C23 C 0.000000 0.2788(2) 0.6518(3) 0.0875(17) Uani 1 2 d S T P . .
C29 C 0.000000 0.4656(3) 0.2634(3) 0.107(2) Uani 1 2 d S T P . .
C27 C 0.000000 0.3585(2) 0.4749(3) 0.0964(19) Uani 1 2 d S T P . .
C39 C 0.07831(13) 0.62025(17) -0.1649(2) 0.0987(14) Uani 1 1 d . . . . .
H39 H 0.052407 0.628267 -0.185164 0.118 Uiso 1 1 calc R . . . .
C32 C 0.03829(14) 0.52962(16) 0.1134(2) 0.0922(13) Uani 1 1 d . . . . .
H32 H 0.064473 0.537690 0.093928 0.111 Uiso 1 1 calc R . . . .
C8 C 0.42201(13) 0.18328(16) 1.0627(2) 0.0870(12) Uani 1 1 d . . . . .
C18 C 0.07886(14) 0.21426(16) 0.8286(2) 0.0958(14) Uani 1 1 d . . . . .
H18 H 0.053383 0.202885 0.847251 0.115 Uiso 1 1 calc R . . . .
C13 C 0.34515(13) 0.19992(17) 0.9980(2) 0.0953(13) Uani 1 1 d . . . . .
C21 C 0.07756(13) 0.23810(16) 0.7699(2) 0.0866(12) Uani 1 1 d . . . . .
C10 C 0.42162(13) 0.20713(15) 1.0032(2) 0.0948(13) Uani 1 1 d . . . . .
H10 H 0.447463 0.217699 0.984831 0.114 Uiso 1 1 calc R . . . .
C2 C 0.500000 0.0678(2) 1.3620(3) 0.0981(19) Uani 1 2 d S T P . .
C30 C 0.000000 0.4930(2) 0.2018(3) 0.0906(18) Uani 1 2 d S T P . .
C28 C 0.000000 0.3883(3) 0.4152(3) 0.109(2) Uani 1 2 d S T P . .
C9 C 0.38283(14) 0.16817(16) 1.0898(2) 0.0990(14) Uani 1 1 d . . . . .
H9 H 0.382318 0.152670 1.129900 0.119 Uiso 1 1 calc R . . . .
C41 C 0.15583(14) 0.61474(17) -0.1673(2) 0.0971(13) Uani 1 1 d . . . . .
C16 C 0.15642(14) 0.22384(17) 0.8330(2) 0.0954(13) Uani 1 1 d . . . . .
C17 C 0.11802(15) 0.20715(16) 0.8602(2) 0.1015(14) Uani 1 1 d . . . . .
H17 H 0.118567 0.191066 0.899917 0.122 Uiso 1 1 calc R . . . .
C3 C 0.53890(14) 0.08134(17) 1.3337(2) 0.0988(14) Uani 1 1 d . . . . .
H3 H 0.564985 0.073280 1.353486 0.119 Uiso 1 1 calc R . . . .
C37 C 0.11717(14) 0.59082(17) -0.0711(2) 0.1076(15) Uani 1 1 d . . . . .
H37 H 0.117338 0.578312 -0.029222 0.129 Uiso 1 1 calc R . . . .
C31 C 0.03821(14) 0.50571(17) 0.1727(2) 0.0995(14) Uani 1 1 d . . . . .
H31 H 0.064304 0.498277 0.192867 0.119 Uiso 1 1 calc R . . . .
C1 C 0.500000 0.0373(3) 1.4239(3) 0.107(2) Uani 1 2 d S T P . .
C4 C 0.53861(14) 0.10674(16) 1.2764(2) 0.0946(13) Uani 1 1 d . . . . .
H4 H 0.564624 0.115876 1.257259 0.114 Uiso 1 1 calc R . . . .
C14 C 0.30381(17) 0.2066(2) 0.9637(3) 0.1101(16) Uani 1 1 d . . . . .
C40 C 0.11723(15) 0.62578(17) -0.1975(2) 0.1048(15) Uani 1 1 d . . . . .
H40 H 0.117300 0.637021 -0.239999 0.126 Uiso 1 1 calc R . . . .
C15 C 0.19775(16) 0.2179(2) 0.8689(3) 0.1100(16) Uani 1 1 d . . . . .
C25 C 0.03891(13) 0.31887(17) 0.5596(2) 0.0983(14) Uani 1 1 d . . . . .
H25 H 0.064996 0.309463 0.578291 0.118 Uiso 1 1 calc R . . . .
C11 C 0.38319(14) 0.21515(16) 0.9713(2) 0.1022(14) Uani 1 1 d . . . . .
H11 H 0.383138 0.230980 0.931409 0.123 Uiso 1 1 calc R . . . .
C38 C 0.15542(14) 0.59800(18) -0.1041(2) 0.1102(16) Uani 1 1 d . . . . .
H38 H 0.181512 0.591428 -0.083444 0.132 Uiso 1 1 calc R . . . .
C20 C 0.11670(14) 0.25382(17) 0.7429(2) 0.1040(14) Uani 1 1 d . . . . .
H20 H 0.116586 0.269483 0.702879 0.125 Uiso 1 1 calc R . . . .
C12 C 0.34489(13) 0.17651(18) 1.0564(2) 0.1051(15) Uani 1 1 d . . . . .
H12 H 0.318760 0.166010 1.073838 0.126 Uiso 1 1 calc R . . . .
C26 C 0.03919(14) 0.34551(17) 0.5037(2) 0.1041(14) Uani 1 1 d . . . . .
H26 H 0.065252 0.354894 0.484920 0.125 Uiso 1 1 calc R . . . .
C19 C 0.15552(14) 0.24644(18) 0.7747(2) 0.1077(15) Uani 1 1 d . . . . .
H19 H 0.181188 0.257074 0.755864 0.129 Uiso 1 1 calc R . . . .
C42 C 0.19661(16) 0.6205(2) -0.2038(3) 0.1114(16) Uani 1 1 d . . . . .
H1AA H 0.279790 0.236288 0.892330 0.134 Uiso 1 1 d DR . . . .
H2 H 0.539040 0.022968 1.494920 0.134 Uiso 0.5 1 d R . . . .
H6 H 0.043040 0.412968 0.346920 0.134 Uiso 1 1 d R . . . .
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables 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
_geom_angle_publ_flag
C35 N6 C35 113.7(5) . 12 ?
C23 N4 C22 114.8(4) . . ?
C6 N1 C7 115.3(4) . . ?
C7 N2 C7 115.3(5) 12_655 . ?
C34 N5 C35 115.2(4) . . ?
C22 N3 C22 114.9(5) 12 . ?
C14 O1AA H1AA 116.9 . . ?
C28 O6 H6 129.5 . . ?
C1 O2 H2 118.9 . . ?
C15 O5 H5 109.5 . . ?
C42 O9 H9A 109.5 . . ?
N6 C35 C36 117.3(4) . . ?
N5 C35 N6 125.4(4) . . ?
N5 C35 C36 117.2(4) . . ?
C39 C36 C35 119.8(4) . . ?
C39 C36 C37 119.9(4) . . ?
C37 C36 C35 120.2(4) . . ?
N1 C6 N1 124.3(6) 12_655 . ?
N1 C6 C5 117.8(3) . . ?
N1 C6 C5 117.8(3) 12_655 . ?
C32 C33 C34 120.9(3) 12 . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 C32 118.2(6) . 12 ?
N1 C7 C8 117.0(4) . . ?
N2 C7 N1 124.9(4) . . ?
N2 C7 C8 118.1(4) . . ?
N5 C34 N5 125.1(5) . 12 ?
N5 C34 C33 117.4(3) 12 . ?
N5 C34 C33 117.4(3) . . ?
N4 C22 C21 116.3(4) . . ?
N3 C22 N4 125.4(4) . . ?
N3 C22 C21 118.2(4) . . ?
C4 C5 C6 120.1(3) 12_655 . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 C4 119.7(6) . 12_655 ?
C25 C24 C23 120.6(3) 12 . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 C25 118.8(6) . 12 ?
N4 C23 N4 124.7(6) 12 . ?
N4 C23 C24 117.6(3) . . ?
N4 C23 C24 117.6(3) 12 . ?
O7 C29 O7 124.2(7) . 12 ?
O7 C29 C30 117.9(3) 12 . ?
O7 C29 C30 117.9(3) . . ?
C26 C27 C28 119.7(3) 12 . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 C26 120.6(6) . 12 ?
C36 C39 H39 120.2 . . ?
C40 C39 C36 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C33 C32 H32 119.6 . . ?
C33 C32 C31 120.8(5) . . ?
C31 C32 H32 119.6 . . ?
C10 C8 C7 119.8(4) . . ?
C10 C8 C9 119.0(4) . . ?
C9 C8 C7 121.2(4) . . ?
C21 C18 H18 119.8 . . ?
C21 C18 C17 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C11 C13 C14 121.0(5) . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 C11 120.4(4) . . ?
C18 C21 C22 120.7(4) . . ?
C18 C21 C20 118.1(4) . . ?
C20 C21 C22 121.2(4) . . ?
C8 C10 H10 119.8 . . ?
C11 C10 C8 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C3 C2 C3 120.2(6) . 12_655 ?
C3 C2 C1 119.9(3) . . ?
C3 C2 C1 119.9(3) 12_655 . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 C29 120.5(3) 12 . ?
C31 C30 C31 119.1(6) 12 . ?
O6 C28 O6 123.4(7) 12 . ?
O6 C28 C27 118.3(3) . . ?
O6 C28 C27 118.3(3) 12 . ?
C8 C9 H9 120.4 . . ?
C12 C9 C8 119.2(4) . . ?
C12 C9 H9 120.4 . . ?
C40 C41 C38 119.4(4) . . ?
C40 C41 C42 119.1(5) . . ?
C38 C41 C42 121.6(4) . . ?
C17 C16 C15 119.8(5) . . ?
C19 C16 C17 119.4(4) . . ?
C19 C16 C15 120.7(4) . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.1(4) . . ?
C38 C37 H37 120.5 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.6(5) . . ?
C30 C31 H31 119.7 . . ?
O2 C1 O2 126.0(7) . 12_655 ?
O2 C1 C2 117.0(4) 12_655 . ?
O2 C1 C2 117.0(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.8 . . ?
O1AA C14 O4 121.9(5) . . ?
O1AA C14 C13 117.7(5) . . ?
O4 C14 C13 120.4(5) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40 119.7 . . ?
O0AA C15 C16 118.1(5) . . ?
O5 C15 O0AA 123.5(5) . . ?
O5 C15 C16 118.4(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C13 C11 C10 120.1(4) . . ?
C13 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C41 C38 H38 119.3 . . ?
C37 C38 C41 121.4(4) . . ?
C37 C38 H38 119.3 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20 119.5 . . ?
C13 C12 C9 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C9 C12 H12 119.5 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 H26 120.3 . . ?
C16 C19 C20 120.4(4) . . ?
C16 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
O8 C42 C41 116.3(5) . . ?
O9 C42 O8 122.5(5) . . ?
O9 C42 C41 121.1(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N6 C35 1.336(4) . ?
N6 C35 1.336(4) 12 ?
N4 C22 1.342(5) . ?
N4 C23 1.340(4) . ?
N1 C6 1.340(4) . ?
N1 C7 1.354(5) . ?
N2 C7 1.331(4) 12_655 ?
N2 C7 1.331(4) . ?
N5 C35 1.329(5) . ?
N5 C34 1.321(4) . ?
N3 C22 1.328(4) 12 ?
N3 C22 1.328(4) . ?
O1AA C14 1.273(5) . ?
O1AA H1AA 0.8711 . ?
O6 C28 1.267(4) . ?
O6 H6 0.9994 . ?
O0AA C15 1.267(5) . ?
O2 C1 1.255(4) . ?
O2 H2 0.9909 . ?
O4 C14 1.274(5) . ?
O5 H5 0.8200 . ?
O5 C15 1.260(5) . ?
O7 C29 1.263(4) . ?
O8 C42 1.301(5) . ?
O9 H9A 0.8200 . ?
O9 C42 1.218(5) . ?
C35 C36 1.495(5) . ?
C36 C39 1.394(5) . ?
C36 C37 1.396(5) . ?
C6 C5 1.485(7) . ?
C33 C34 1.484(7) . ?
C33 C32 1.379(4) 12 ?
C33 C32 1.379(4) . ?
C7 C8 1.479(5) . ?
C22 C21 1.466(5) . ?
C5 C4 1.380(4) . ?
C5 C4 1.380(4) 12_655 ?
C24 C23 1.485(8) . ?
C24 C25 1.397(5) . ?
C24 C25 1.397(5) 12 ?
C29 C30 1.474(9) . ?
C27 C28 1.478(9) . ?
C27 C26 1.395(5) 12 ?
C27 C26 1.395(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.388(6) . ?
C8 C10 1.392(5) . ?
C8 C9 1.396(5) . ?
C18 H18 0.9300 . ?
C18 C21 1.378(5) . ?
C18 C17 1.388(5) . ?
C13 C14 1.473(6) . ?
C13 C11 1.364(5) . ?
C13 C12 1.363(5) . ?
C21 C20 1.400(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(5) . ?
C2 C3 1.387(5) 12_655 ?
C2 C3 1.387(5) . ?
C2 C1 1.525(9) . ?
C30 C31 1.370(5) 12 ?
C30 C31 1.370(5) . ?
C9 H9 0.9300 . ?
C9 C12 1.380(5) . ?
C41 C40 1.379(5) . ?
C41 C38 1.382(6) . ?
C41 C42 1.476(6) . ?
C16 C17 1.390(5) . ?
C16 C15 1.485(6) . ?
C16 C19 1.354(5) . ?
C17 H17 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(5) . ?
C31 H31 0.9300 . ?
C4 H4 0.9300 . ?
C40 H40 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.365(6) . ?
C11 H11 0.9300 . ?
C38 H38 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.383(5) . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C19 H19 0.9300 . ?
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
O5 H5 O4 0.82 1.79 2.598(4) 167.0 . yes
O9 H9A O8 0.82 1.83 2.615(4) 159.0 7_544 yes
O1AA H1AA O0AA 0.87 1.79 2.629(4) 162.4 . yes
