#------------------------------------------------------------------------------
#$Date: 2019-06-12 12:39:29 +0300 (Wed, 12 Jun 2019) $
#$Revision: 215891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551373.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_1551373
loop_
_publ_author_name
'Max J. Kory'
'Michael Worle'
'Thomas Weber'
'Payam Payamyar'
'Stan W. van de Poll'
'Julia Dshemuchadse'
'Nils Trapp'
'Dieter Schluter'
_publ_section_title
;
 Gram-scale synthesis of two-dimensional polymer crystals and their
 structure analysis by X-ray diffraction
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              779
_journal_page_last               784
_journal_paper_doi               10.1038/nchem.2007
_journal_volume                  6
_journal_year                    2014
_chemical_formula_moiety         '3(C48 H24 N6 O6), 4(C6 H4 N2)'
_chemical_formula_sum            'C168 H88 N26 O18'
_chemical_formula_weight         2758.64
_chemical_name_systematic
1,5,10-(1,8)trianthracena-2,4,5,8,9,11-hexaoxa-3,7(1,3,5)ditriazinabicyclo[3.3.3]undecaphane
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.3322(8)
_cell_length_b                   19.3322(8)
_cell_length_c                   28.9191(13)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.091
_cell_measurement_theta_min      2.533
_cell_volume                     9360.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'focusing graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            55177
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.156
_diffrn_reflns_theta_min         2.533
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0515 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.9657.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      .
_exptl_crystal_description       prism
_exptl_crystal_F_000             4266
_exptl_crystal_preparation       'Monomer crystal without irradiation'
_exptl_crystal_recrystallization_method 'crystallized from o-cyanopyridin'
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 3720 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9182
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0940P)²+13.9153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                8145
_reflns_number_total             9182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2007-s2.cif
_cod_data_source_block           1
_cod_original_cell_volume        9360.0(9)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               1551373
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N3, N3B}
{C17, C17B}
{C18, C18B}
{N19, C19B}
{C20, C20B}
{C21, C21B}
{C22, C22B}
{C23, N23B}
{N3A, N3C}
{C17A, C17C}
{C18A, C18C}
{N19A, C19C}
{C20A, C20C}
{C21A, C21C}
{C22A, C22C}
{C23A, N23C}
{N4, N4A}
{C24, C24A}
{C25, C25A}
{N26, C26A}
{C27, C27A}
{C28, C28A}
{C29, C29A}
{C30, N30A}
3. Uiso/Uaniso restraints and constraints
Uiso(N3) = Uiso(C17) = Uiso(C18) = Uiso(N19) = Uiso(C20) = Uiso(C21) =
Uiso(C22) = Uiso(C23) = Uiso(N3B) = Uiso(C17B) = Uiso(C18B) = Uiso(C19B) =
Uiso(C20B) = Uiso(C21B) = Uiso(C22B) = Uiso(N23B) = Uiso(N3A) = Uiso(C17A) =
Uiso(C18A) = Uiso(N19A) = Uiso(C20A) = Uiso(C21A) = Uiso(C22A) = Uiso(C23A) =
Uiso(N3C) = Uiso(C17C) = Uiso(C18C) = Uiso(C19C) = Uiso(C20C) = Uiso(C21C) =
Uiso(C22C) = Uiso(N23C)
Uiso(N4) = Uiso(N4A) = Uiso(C24) = Uiso(C24A) = Uiso(C25) = Uiso(C25A) =
Uiso(N26) = Uiso(C26A) = Uiso(C27) = Uiso(C27A) = Uiso(C28) = Uiso(C28A) =
Uiso(C29) = Uiso(C29A) = Uiso(C30) = Uiso(N30A)
4. Others
 Fixed Sof: N3A(0.16667) C17A(0.16667) C23A(0.16667) H23A(0.16667)
 C18A(0.16667) N19A(0.16667) C20A(0.16667) H20A(0.16667) C21A(0.16667)
 H21A(0.16667) C22A(0.16667) H22A(0.16667) N3(0.33333) C17(0.33333)
 C18(0.33333) N19(0.33333) C20(0.33333) H20(0.33333) C21(0.33333) H21(0.33333)
 C22(0.33333) H22(0.33333) C23(0.33333) H23(0.33333) C24(0.16667) C25(0.16667)
 N26(0.16667) C27(0.16667) H27(0.16667) C28(0.16667) H28(0.16667) C29(0.16667)
 H29(0.16667) C30(0.16667) H30(0.16667) N4(0.16667) C24A(0.16667) C25A(0.16667)
 C26A(0.16667) H26A(0.16667) C27A(0.16667) H27A(0.16667) C28A(0.16667)
 H28A(0.16667) C29A(0.16667) H29A(0.16667) N30A(0.16667) N4A(0.16667)
 N3B(0.33333) C17B(0.33333) C18B(0.33333) C19B(0.33333) H19B(0.33333)
 C20B(0.33333) H20B(0.33333) C21B(0.33333) H21B(0.33333) C22B(0.33333)
 H22B(0.33333) N23B(0.33333) N3C(0.16667) C17C(0.16667) N23C(0.16667)
 C18C(0.16667) C19C(0.16667) H19C(0.16667) C20C(0.16667) H20C(0.16667)
 C21C(0.16667) H21C(0.16667) C22C(0.16667) H22C(0.16667)
5.a Free rotating group:
 C24(C25,N26,C27,C28,C29,C30,N4), C24A(C25A,C26A,C27A,C28A,C29A,N30A,N4A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13), C2A(H2A),
 C3A(H3A), C4A(H4A), C6A(H6A), C8A(H8A), C9A(H9A), C10A(H10A), C13A(H13A),
 C2B(H2B), C3B(H3B), C4B(H4B), C6B(H6B), C8B(H8B), C9B(H9B), C10B(H10B),
 C13B(H13B), C23A(H23A), C20A(H20A), C21A(H21A), C22A(H22A), C20(H20), C21(H21),
  C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C26A(H26A),
 C27A(H27A), C28A(H28A), C29A(H29A), C19B(H19B), C20B(H20B), C21B(H21B),
 C22B(H22B), C19C(H19C), C20C(H20C), C21C(H21C), C22C(H22C)
5.c Fitted hexagon refined as free rotating group:
 C23A(C18A,N19A,C20A,C21A,C22A), N23C(C18C,C19C,C20C,C21C,C22C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
O1 O 0.51847(14) 0.21672(14) 0.46923(9) 0.0229(5) Uani 1 1 d . . . . .
O2 O 0.51395(14) 0.22978(14) 0.29829(8) 0.0225(5) Uani 1 1 d . . . . .
N1 N 0.60663(16) 0.35185(17) 0.46936(10) 0.0200(6) Uani 1 1 d . . . . .
N2 N 0.61324(16) 0.36081(17) 0.29831(10) 0.0201(6) Uani 1 1 d . . . . .
C1 C 0.4564(2) 0.2352(2) 0.47141(12) 0.0224(7) Uani 1 1 d . . . . .
C2 C 0.4254(2) 0.2364(2) 0.51329(13) 0.0261(7) Uani 1 1 d . . . . .
H2 H 0.4469 0.2277 0.5408 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3604(2) 0.2507(2) 0.51535(14) 0.0304(8) Uani 1 1 d . . . . .
H3 H 0.3376 0.2508 0.5444 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3306(2) 0.2644(2) 0.47594(13) 0.0270(8) Uani 1 1 d . . . . .
H4 H 0.2880 0.2755 0.4781 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3615(2) 0.2625(2) 0.43164(13) 0.0233(7) Uani 1 1 d . . . . .
C6 C 0.3317(2) 0.2755(2) 0.39087(13) 0.0243(7) Uani 1 1 d . . . . .
H6 H 0.2886 0.2858 0.3924 0.029 Uiso 1 1 calc R U . . .
C7 C 0.36320(19) 0.2740(2) 0.34769(13) 0.0227(7) Uani 1 1 d . . . . .
C8 C 0.3344(2) 0.2892(2) 0.30554(14) 0.0305(8) Uani 1 1 d . . . . .
H8 H 0.2913 0.2995 0.3065 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3676(2) 0.2891(2) 0.26413(14) 0.0310(8) Uani 1 1 d . . . . .
H9 H 0.3486 0.3012 0.2367 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4302(2) 0.2712(2) 0.26133(13) 0.0271(8) Uani 1 1 d . . . . .
H10 H 0.4525 0.2703 0.2322 0.033 Uiso 1 1 calc R U . . .
C11 C 0.45768(19) 0.2556(2) 0.30067(12) 0.0218(7) Uani 1 1 d . . . . .
C12 C 0.42738(19) 0.25719(19) 0.34529(13) 0.0199(7) Uani 1 1 d . . . . .
C13 C 0.45816(19) 0.24370(19) 0.38620(12) 0.0191(6) Uani 1 1 d . . . . .
H13 H 0.5006 0.2324 0.3846 0.023 Uiso 1 1 calc R U . . .
C14 C 0.42695(19) 0.24686(19) 0.42901(12) 0.0199(7) Uani 1 1 d . . . . .
C15 C 0.59333(19) 0.27820(19) 0.46953(11) 0.0187(7) Uani 1 1 d . . . . .
C16 C 0.59129(19) 0.28448(19) 0.29830(11) 0.0174(7) Uani 1 1 d . . . . .
O1A O 0.56650(14) 0.38669(14) 0.76053(9) 0.0235(5) Uani 1 1 d . . . . .
O2A O 0.55168(15) 0.36704(15) 0.58971(9) 0.0258(6) Uani 1 1 d . . . . .
N1A N 0.58519(16) 0.28240(17) 0.75940(10) 0.0203(6) Uani 1 1 d . . . . .
N2A N 0.58753(17) 0.27432(17) 0.58940(10) 0.0225(6) Uani 1 1 d . . . . .
C1A C 0.59463(19) 0.4696(2) 0.75779(13) 0.0232(7) Uani 1 1 d . . . . .
C2A C 0.6081(2) 0.5127(2) 0.79670(14) 0.0288(8) Uani 1 1 d . . . . .
H2A H 0.6045 0.4890 0.8260 0.035 Uiso 1 1 calc R U . . .
C3A C 0.6279(2) 0.5938(2) 0.79367(15) 0.0320(9) Uani 1 1 d . . . . .
H3A H 0.6382 0.6244 0.8211 0.038 Uiso 1 1 calc R U . . .
C4A C 0.6321(2) 0.6280(2) 0.75222(15) 0.0297(8) Uani 1 1 d . . . . .
H4A H 0.6451 0.6822 0.7509 0.036 Uiso 1 1 calc R U . . .
C5A C 0.6174(2) 0.5838(2) 0.71036(14) 0.0266(8) Uani 1 1 d . . . . .
C6A C 0.6189(2) 0.6160(2) 0.66702(14) 0.0288(8) Uani 1 1 d . . . . .
H6A H 0.6311 0.6700 0.6651 0.035 Uiso 1 1 calc R U . . .
C7A C 0.6033(2) 0.5717(2) 0.62636(14) 0.0267(8) Uani 1 1 d . . . . .
C8A C 0.6021(2) 0.6037(3) 0.58186(15) 0.0351(9) Uani 1 1 d . . . . .
H8A H 0.6135 0.6574 0.5794 0.042 Uiso 1 1 calc R U . . .
C9A C 0.5849(2) 0.5584(3) 0.54306(14) 0.0338(9) Uani 1 1 d . . . . .
H9A H 0.5835 0.5805 0.5140 0.041 Uiso 1 1 calc R U . . .
C10A C 0.5691(2) 0.4781(3) 0.54543(14) 0.0325(9) Uani 1 1 d . . . . .
H10A H 0.5573 0.4465 0.5183 0.039 Uiso 1 1 calc R U . . .
C11A C 0.5713(2) 0.4479(2) 0.58720(13) 0.0264(8) Uani 1 1 d . . . . .
C12A C 0.5865(2) 0.4907(2) 0.62947(14) 0.0247(7) Uani 1 1 d . . . . .
C13A C 0.5849(2) 0.4577(2) 0.67252(13) 0.0237(7) Uani 1 1 d . . . . .
H13A H 0.5740 0.4041 0.6744 0.028 Uiso 1 1 calc R U . . .
C14A C 0.5989(2) 0.5019(2) 0.71279(13) 0.0225(7) Uani 1 1 d . . . . .
C15A C 0.6196(2) 0.3613(2) 0.75946(11) 0.0196(7) Uani 1 1 d . . . . .
C16A C 0.6119(2) 0.3519(2) 0.58941(12) 0.0213(7) Uani 1 1 d . . . . .
O1B O 0.45655(16) 0.64539(17) 0.33561(10) 0.0375(6) Uani 1 1 d . . . . .
O2B O 0.46293(18) 0.65773(19) 0.50649(11) 0.0434(7) Uani 1 1 d . . . . .
N1B N 0.32411(19) 0.59152(18) 0.33720(11) 0.0315(7) Uani 1 1 d . . . . .
N2B N 0.4057(2) 0.7368(2) 0.50626(12) 0.0369(8) Uani 1 1 d . . . . .
C1B C 0.5352(2) 0.7110(2) 0.33463(16) 0.0377(9) Uani 1 1 d . . . . .
C2B C 0.5741(3) 0.7338(3) 0.29375(17) 0.0459(11) Uani 1 1 d . . . . .
H2B H 0.5482 0.7077 0.2659 0.055 Uiso 1 1 calc R U . . .
C3B C 0.6565(3) 0.7994(4) 0.2932(2) 0.0607(16) Uani 1 1 d . . . . .
H3B H 0.6842 0.8172 0.2646 0.073 Uiso 1 1 calc R U . . .
C4B C 0.6934(3) 0.8347(3) 0.3327(2) 0.0471(12) Uani 1 1 d . . . . .
H4B H 0.7474 0.8767 0.3317 0.057 Uiso 1 1 calc R U . . .
C5B C 0.6541(2) 0.8112(2) 0.37588(18) 0.0418(10) Uani 1 1 d . . . . .
C6B C 0.6921(2) 0.8452(2) 0.4172(2) 0.0467(12) Uani 1 1 d . . . . .
H6B H 0.7460 0.8874 0.4164 0.056 Uiso 1 1 calc R U . . .
C7B C 0.6544(2) 0.8200(2) 0.45962(18) 0.0428(10) Uani 1 1 d . . . . .
C8B C 0.6927(3) 0.8554(3) 0.5027(2) 0.0562(15) Uani 1 1 d . . . . .
H8B H 0.7463 0.8983 0.5026 0.067 Uiso 1 1 calc R U . . .
C9B C 0.6535(3) 0.8286(3) 0.5439(2) 0.0578(14) Uani 1 1 d . . . . .
H9B H 0.6797 0.8541 0.5718 0.069 Uiso 1 1 calc R U . . .
C10B C 0.5751(3) 0.7640(3) 0.54542(19) 0.0527(12) Uani 1 1 d . . . . .
H10B H 0.5479 0.7457 0.5741 0.063 Uiso 1 1 calc R U . . .
C11B C 0.5390(3) 0.7282(3) 0.50527(17) 0.0413(10) Uani 1 1 d . . . . .
C15B C 0.3953(2) 0.6589(2) 0.33696(12) 0.0281(7) Uani 1 1 d . . . . .
C16B C 0.3977(2) 0.6647(3) 0.50626(13) 0.0356(9) Uani 1 1 d . . . . .
C12B C 0.5744(2) 0.7540(2) 0.46122(17) 0.0387(9) Uani 1 1 d . . . . .
C13B C 0.5346(2) 0.7183(2) 0.41999(15) 0.0351(9) Uani 1 1 d . . . . .
H13B H 0.4812 0.6750 0.4210 0.042 Uiso 1 1 calc R U . . .
C14B C 0.5729(2) 0.7457(2) 0.37757(16) 0.0359(9) Uani 1 1 d . . . . .
N3A_b N 0.3578(7) 0.4519(7) 0.4885(4) 0.0467(5) Uiso 0.1667 1 d . . P A 2
C17A_b C 0.3994(9) 0.4672(9) 0.4540(5) 0.0467(5) Uiso 0.1667 1 d . . P A 2
C23A_b C 0.4190(6) 0.4830(7) 0.3721(3) 0.0467(5) Uiso 0.1667 1 d G . P A 2
H23A_b H 0.3756 0.4916 0.3658 0.056 Uiso 0.1667 1 calc R U P A 2
C18A_b C 0.4366(6) 0.4734(7) 0.4174(3) 0.0467(5) Uiso 0.1667 1 d G . P A 2
N19A_b N 0.5001(6) 0.4609(7) 0.4265(2) 0.0467(5) Uiso 0.1667 1 d G . P A 2
C20A_b C 0.5460(5) 0.4580(6) 0.3903(3) 0.0467(5) Uiso 0.1667 1 d G . P A 2
H20A_b H 0.5894 0.4495 0.3966 0.056 Uiso 0.1667 1 calc R U P A 2
C21A_b C 0.5284(6) 0.4677(7) 0.3450(3) 0.0467(5) Uiso 0.1667 1 d G . P A 2
H21A_b H 0.5597 0.4658 0.3203 0.056 Uiso 0.1667 1 calc R U P A 2
C22A_b C 0.4649(7) 0.4802(7) 0.3359(2) 0.0467(5) Uiso 0.1667 1 d G . P A 2
H22A_b H 0.4528 0.4868 0.3049 0.056 Uiso 0.1667 1 calc R U P A 2
N3_a N 0.3410(3) 0.4657(4) 0.2705(2) 0.0467(5) Uiso 0.3333 1 d . . P B 1
C17_a C 0.3754(4) 0.4703(5) 0.3040(2) 0.0467(5) Uiso 0.3333 1 d . . P B 1
C18_a C 0.4211(4) 0.4722(4) 0.3436(3) 0.0467(5) Uiso 0.3333 1 d . . P B 1
N19_a N 0.3948(4) 0.4766(4) 0.3883(2) 0.0467(5) Uiso 0.3333 1 d . . P B 1
C20_a C 0.4466(5) 0.4730(5) 0.4259(3) 0.0467(5) Uiso 0.3333 1 d . . P B 1
H20_a H 0.4348 0.4756 0.4575 0.056 Uiso 0.3333 1 calc R U P B 1
C21_a C 0.5108(5) 0.4659(5) 0.4135(3) 0.0467(5) Uiso 0.3333 1 d . . P B 1
H21_a H 0.5427 0.4610 0.4369 0.056 Uiso 0.3333 1 calc R U P B 1
C22_a C 0.5290(5) 0.4656(4) 0.3709(3) 0.0467(5) Uiso 0.3333 1 d . . P B 1
H22_a H 0.5755 0.4621 0.3649 0.056 Uiso 0.3333 1 calc R U P B 1
C23_a C 0.4900(4) 0.4698(4) 0.3341(2) 0.0467(5) Uiso 0.3333 1 d . . P B 1
H23_a H 0.5081 0.4710 0.3034 0.056 Uiso 0.3333 1 calc R U P B 1
C24 C 0.3287(5) 0.5222(4) 0.2321(3) 0.0570(15) Uiso 0.1667 1 d G . P B -1
C25 C 0.3409(4) 0.6042(4) 0.2223(2) 0.0570(15) Uiso 0.1667 1 d G . P B -1
N26 N 0.4177(4) 0.6696(5) 0.2154(4) 0.0570(15) Uiso 0.1667 1 d G . P B -1
C27 C 0.4294(5) 0.7460(5) 0.2074(4) 0.0570(15) Uiso 0.1667 1 d G . P B -1
H27 H 0.4819 0.7896 0.2028 0.068 Uiso 0.1667 1 calc R U P B -1
C28 C 0.3641(6) 0.7583(4) 0.2061(3) 0.0570(15) Uiso 0.1667 1 d G . P B -1
H28 H 0.3719 0.8102 0.2007 0.068 Uiso 0.1667 1 calc R U P B -1
C29 C 0.2873(5) 0.6936(5) 0.2127(5) 0.0570(15) Uiso 0.1667 1 d G . P B -1
H29 H 0.2426 0.7015 0.2118 0.068 Uiso 0.1667 1 calc R U P B -1
C30 C 0.2760(4) 0.6174(4) 0.2208(4) 0.0570(15) Uiso 0.1667 1 d G . P B -1
H30 H 0.2234 0.5738 0.2253 0.068 Uiso 0.1667 1 calc R U P B -1
N4 N 0.3263(6) 0.4680(5) 0.2384(4) 0.0570(15) Uiso 0.1667 1 d G . P B -1
C24A C 0.3287(5) 0.5222(4) 0.2321(3) 0.0570(15) Uiso 0.1667 1 d G . P C -2
C25A C 0.3409(4) 0.6042(4) 0.2223(2) 0.0570(15) Uiso 0.1667 1 d G . P C -2
C26A C 0.4177(4) 0.6696(5) 0.2154(4) 0.0570(15) Uiso 0.1667 1 d G . P C -2
H26A H 0.4625 0.6619 0.2163 0.068 Uiso 0.1667 1 calc R U P C -2
C27A C 0.4294(5) 0.7460(5) 0.2074(4) 0.0570(15) Uiso 0.1667 1 d G . P C -2
H27A H 0.4819 0.7896 0.2028 0.068 Uiso 0.1667 1 calc R U P C -2
C28A C 0.3641(6) 0.7583(4) 0.2061(3) 0.0570(15) Uiso 0.1667 1 d G . P C -2
H28A H 0.3719 0.8102 0.2007 0.068 Uiso 0.1667 1 calc R U P C -2
C29A C 0.2873(5) 0.6936(5) 0.2127(5) 0.0570(15) Uiso 0.1667 1 d G . P C -2
H29A H 0.2426 0.7015 0.2118 0.068 Uiso 0.1667 1 calc R U P C -2
N30A N 0.2760(4) 0.6174(4) 0.2208(4) 0.0570(15) Uiso 0.1667 1 d G . P C -2
N4A N 0.3263(6) 0.4680(5) 0.2384(4) 0.0570(15) Uiso 0.1667 1 d G . P C -2
N3B_c N 0.3410(3) 0.4657(4) 0.2705(2) 0.0467(5) Uiso 0.3333 1 d . . P D 3
C17B_c C 0.3754(4) 0.4703(5) 0.3040(2) 0.0467(5) Uiso 0.3333 1 d . . P D 3
C18B_c C 0.4211(4) 0.4722(4) 0.3436(3) 0.0467(5) Uiso 0.3333 1 d . . P D 3
C19B_c C 0.3948(4) 0.4766(4) 0.3883(2) 0.0467(5) Uiso 0.3333 1 d . . P D 3
H19B_c H 0.3490 0.4814 0.3942 0.056 Uiso 0.3333 1 calc R U P D 3
C20B_c C 0.4466(5) 0.4730(5) 0.4259(3) 0.0467(5) Uiso 0.3333 1 d . . P D 3
H20B_c H 0.4348 0.4756 0.4575 0.056 Uiso 0.3333 1 calc R U P D 3
C21B_c C 0.5108(5) 0.4659(5) 0.4135(3) 0.0467(5) Uiso 0.3333 1 d . . P D 3
H21B_c H 0.5427 0.4610 0.4369 0.056 Uiso 0.3333 1 calc R U P D 3
C22B_c C 0.5290(5) 0.4656(4) 0.3709(3) 0.0467(5) Uiso 0.3333 1 d . . P D 3
H22B_c H 0.5755 0.4621 0.3649 0.056 Uiso 0.3333 1 calc R U P D 3
N23B_c N 0.4900(4) 0.4698(4) 0.3341(2) 0.0467(5) Uiso 0.3333 1 d . . P D 3
N3C_d N 0.3578(7) 0.4519(7) 0.4885(4) 0.0467(5) Uiso 0.1667 1 d . . P E 4
C17C_d C 0.3994(9) 0.4672(9) 0.4540(5) 0.0467(5) Uiso 0.1667 1 d . . P E 4
N23C_d N 0.4190(6) 0.4830(7) 0.3721(3) 0.0467(5) Uiso 0.1667 1 d G . P E 4
C18C_d C 0.4366(6) 0.4734(7) 0.4174(3) 0.0467(5) Uiso 0.1667 1 d G . P E 4
C19C_d C 0.5001(6) 0.4609(7) 0.4265(2) 0.0467(5) Uiso 0.1667 1 d G . P E 4
H19C_d H 0.5122 0.4543 0.4575 0.056 Uiso 0.1667 1 calc R U P E 4
C20C_d C 0.5460(5) 0.4580(6) 0.3903(3) 0.0467(5) Uiso 0.1667 1 d G . P E 4
H20C_d H 0.5894 0.4495 0.3966 0.056 Uiso 0.1667 1 calc R U P E 4
C21C_d C 0.5284(6) 0.4677(7) 0.3450(3) 0.0467(5) Uiso 0.1667 1 d G . P E 4
H21C_d H 0.5597 0.4658 0.3203 0.056 Uiso 0.1667 1 calc R U P E 4
C22C_d C 0.4649(7) 0.4802(7) 0.3359(2) 0.0467(5) Uiso 0.1667 1 d G . P E 4
H22C_d H 0.4528 0.4868 0.3049 0.056 Uiso 0.1667 1 calc R U P E 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C15 O1 C1 117.0(3) . .
C16 O2 C11 118.6(3) . .
C15 N1 C15 112.8(3) . 3_665
C16 N2 C16 112.7(3) . 3_665
O1 C1 C14 117.4(3) . .
C2 C1 O1 118.8(3) . .
C2 C1 C14 123.7(3) . .
C1 C2 C3 118.9(4) . .
C4 C3 C2 120.4(3) . .
C3 C4 C5 121.6(3) . .
C4 C5 C14 118.5(3) . .
C6 C5 C4 122.8(3) . .
C6 C5 C14 118.7(3) . .
C5 C6 C7 122.1(3) . .
C6 C7 C8 122.7(3) . .
C6 C7 C12 119.0(3) . .
C8 C7 C12 118.3(3) . .
C9 C8 C7 121.3(4) . .
C8 C9 C10 120.7(4) . .
C11 C10 C9 119.0(4) . .
O2 C11 C12 116.8(3) . .
C10 C11 O2 119.9(3) . .
C10 C11 C12 123.0(3) . .
C11 C12 C7 117.5(3) . .
C13 C12 C7 119.7(3) . .
C13 C12 C11 122.8(3) . .
C14 C13 C12 120.5(3) . .
C1 C14 C5 116.9(3) . .
C13 C14 C1 123.1(3) . .
C13 C14 C5 120.1(3) . .
O1 C15 N1 112.7(3) . 2_655
N1 C15 O1 120.1(3) . .
N1 C15 N1 127.2(3) . 2_655
O2 C16 N2 113.1(3) . 2_655
N2 C16 O2 119.7(3) . .
N2 C16 N2 127.2(3) . 2_655
C15A O1A C1A 118.9(3) . .
C16A O2A C11A 117.4(3) . .
C15A N1A C15A 111.9(3) . 2_655
C16A N2A C16A 112.4(3) . 2_655
O1A C1A C14A 116.9(3) . .
C2A C1A O1A 120.0(3) . .
C2A C1A C14A 122.7(3) . .
C1A C2A C3A 119.6(4) . .
C4A C3A C2A 120.8(4) . .
C3A C4A C5A 121.0(3) . .
C4A C5A C14A 118.9(4) . .
C6A C5A C4A 122.8(3) . .
C6A C5A C14A 118.3(3) . .
C5A C6A C7A 122.3(3) . .
C6A C7A C8A 122.5(4) . .
C6A C7A C12A 118.6(3) . .
C8A C7A C12A 119.0(4) . .
C9A C8A C7A 120.9(4) . .
C8A C9A C10A 120.9(4) . .
C11A C10A C9A 118.5(4) . .
O2A C11A C12A 117.5(3) . .
C10A C11A O2A 118.3(3) . .
C10A C11A C12A 124.0(3) . .
C11A C12A C7A 116.7(3) . .
C13A C12A C7A 119.8(3) . .
C13A C12A C11A 123.5(3) . .
C14A C13A C12A 121.0(3) . .
C1A C14A C5A 117.0(3) . .
C13A C14A C1A 122.9(3) . .
C13A C14A C5A 120.1(3) . .
N1A C15A O1A 119.2(3) 3_665 .
N1A C15A O1A 112.7(3) . .
N1A C15A N1A 128.1(3) . 3_665
N2A C16A O2A 119.4(3) 3_665 .
N2A C16A O2A 113.1(3) . .
N2A C16A N2A 127.6(3) . 3_665
C15B O1B C1B 119.2(3) . .
C16B O2B C11B 118.8(3) . .
C15B N1B C15B 113.1(4) 3_565 .
C16B N2B C16B 111.4(4) . 2_665
O1B C1B C14B 118.2(4) . .
C2B C1B O1B 119.0(4) . .
C2B C1B C14B 122.6(4) . .
C1B C2B C3B 118.8(5) . .
C4B C3B C2B 120.3(5) . .
C3B C4B C5B 121.8(4) . .
C4B C5B C14B 119.1(5) . .
C6B C5B C4B 122.5(4) . .
C6B C5B C14B 118.3(4) . .
C5B C6B C7B 122.5(4) . .
C6B C7B C8B 123.1(4) . .
C6B C7B C12B 119.1(4) . .
C12B C7B C8B 117.8(5) . .
C9B C8B C7B 121.4(5) . .
C8B C9B C10B 120.8(5) . .
C11B C10B C9B 118.7(5) . .
C10B C11B O2B 119.4(4) . .
C10B C11B C12B 123.9(5) . .
C12B C11B O2B 116.6(4) . .
O1B C15B N1B 113.0(3) . .
N1B C15B O1B 120.1(3) 2_665 .
N1B C15B N1B 126.9(4) 2_665 .
N2B C16B O2B 112.2(4) 3_565 .
N2B C16B O2B 119.2(4) . .
N2B C16B N2B 128.6(4) . 3_565
C11B C12B C7B 117.4(4) . .
C13B C12B C7B 119.7(4) . .
C13B C12B C11B 122.9(4) . .
C14B C13B C12B 120.4(4) . .
C1B C14B C5B 117.3(4) . .
C13B C14B C1B 122.6(4) . .
C13B C14B C5B 120.1(4) . .
N3A_b C17A_b C18A_b 172.4(16) . .
C18A_b C23A_b C22A_b 120.0 . .
C17A_b C18A_b C23A_b 130.0(9) . .
C17A_b C18A_b N19A_b 109.8(9) . .
N19A_b C18A_b C23A_b 120.0 . .
C20A_b N19A_b C18A_b 120.0 . .
N19A_b C20A_b C21A_b 120.0 . .
C20A_b C21A_b C22A_b 120.0 . .
C21A_b C22A_b C23A_b 120.0 . .
C17_a N3_a C24 141.3(7) . .
N4 N3_a C17_a 164.4(10) . .
N4 N3_a C24 36.2(4) . .
N3_a C17_a C18_a 175.0(8) . .
N19_a C18_a C17_a 119.9(7) . .
C23_a C18_a C17_a 115.5(7) . .
C23_a C18_a N19_a 124.6(7) . .
C18_a N19_a C20_a 113.1(6) . .
C21_a C20_a N19_a 118.5(7) . .
C22_a C21_a C20_a 121.1(8) . .
C21_a C22_a C23_a 127.2(8) . .
C22_a C23_a C18_a 115.4(7) . .
C25 C24 N3_a 145.2(5) . .
N4 C24 N3_a 33.7(5) . .
N4 C24 C25 174.4 . .
N26 C25 C24 120.9 . .
C30 C25 C24 120.9 . .
C30 C25 N26 118.2 . .
C27 N26 C25 121.0 . .
N26 C27 C28 120.1 . .
C29 C28 C27 119.4 . .
C28 C29 C30 120.2 . .
C29 C30 C25 121.0 . .
N3_a N4 C24 110.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.415(4) .
O1 C15 1.337(4) .
O2 C11 1.407(4) .
O2 C16 1.331(4) .
N1 C15 1.345(4) 3_665
N1 C15 1.314(4) .
N2 C16 1.347(4) 3_665
N2 C16 1.316(4) .
C1 C2 1.356(5) .
C1 C14 1.416(5) .
C2 C3 1.416(5) .
C3 C4 1.362(6) .
C4 C5 1.422(5) .
C5 C6 1.389(5) .
C5 C14 1.443(4) .
C6 C7 1.396(5) .
C7 C8 1.430(5) .
C7 C12 1.433(4) .
C8 C9 1.358(6) .
C9 C10 1.417(5) .
C10 C11 1.353(5) .
C11 C12 1.424(5) .
C12 C13 1.406(5) .
C13 C14 1.392(5) .
C15 N1 1.345(4) 2_655
C16 N2 1.347(4) 2_655
O1A C1A 1.414(4) .
O1A C15A 1.341(4) .
O2A C11A 1.414(4) .
O2A C16A 1.335(4) .
N1A C15A 1.330(4) 2_655
N1A C15A 1.325(4) .
N2A C16A 1.331(5) 2_655
N2A C16A 1.328(5) .
C1A C2A 1.346(5) .
C1A C14A 1.428(5) .
C2A C3A 1.418(5) .
C3A C4A 1.351(6) .
C4A C5A 1.426(5) .
C5A C6A 1.394(6) .
C5A C14A 1.438(5) .
C6A C7A 1.395(6) .
C7A C8A 1.433(6) .
C7A C12A 1.435(5) .
C8A C9A 1.359(6) .
C9A C10A 1.426(6) .
C10A C11A 1.351(5) .
C11A C12A 1.422(5) .
C12A C13A 1.392(5) .
C13A C14A 1.389(5) .
C15A N1A 1.330(4) 3_665
C16A N2A 1.331(5) 3_665
O1B C1B 1.412(5) .
O1B C15B 1.334(4) .
O2B C11B 1.420(5) .
O2B C16B 1.333(5) .
N1B C15B 1.341(5) .
N1B C15B 1.316(5) 3_565
N2B C16B 1.327(5) 2_665
N2B C16B 1.323(5) .
C1B C2B 1.351(6) .
C1B C14B 1.426(7) .
C2B C3B 1.458(7) .
C3B C4B 1.339(9) .
C4B C5B 1.413(7) .
C5B C6B 1.384(7) .
C5B C14B 1.443(5) .
C6B C7B 1.385(7) .
C7B C8B 1.437(7) .
C7B C12B 1.431(6) .
C8B C9B 1.366(9) .
C9B C10B 1.403(8) .
C10B C11B 1.353(7) .
C11B C12B 1.414(7) .
C15B N1B 1.316(5) 2_665
C16B N2B 1.326(5) 3_565
C12B C13B 1.400(6) .
C13B C14B 1.393(6) .
N3A_b C17A_b 1.219(18) .
C17A_b C18A_b 1.254(16) .
C23A_b C18A_b 1.3900 .
C23A_b C22A_b 1.3900 .
C18A_b N19A_b 1.3900 .
N19A_b C20A_b 1.3900 .
C20A_b C21A_b 1.3900 .
C21A_b C22A_b 1.3900 .
N3_a C17_a 1.152(9) .
N3_a C24 1.655(9) .
N3_a N4 0.978(11) .
C17_a C18_a 1.436(10) .
C18_a N19_a 1.409(10) .
C18_a C23_a 1.383(10) .
N19_a C20_a 1.502(10) .
C20_a C21_a 1.364(11) .
C21_a C22_a 1.283(11) .
C22_a C23_a 1.330(10) .
C24 C25 1.5084 .
C24 N4 1.0420 .
C25 N26 1.4025 .
C25 C30 1.4008 .
N26 C27 1.3965 .
C27 C28 1.3966 .
C28 C29 1.3963 .
C29 C30 1.3964 .
