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#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551330.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_1551330
loop_
_publ_author_name
'Marc A. Little'
'Michael E. Briggs'
'James T. A. Jones'
'Marc Schmidtmann'
'Tom Hasell'
'Samantha Y. Chong'
'Kim E. Jelfs'
'Linjiang Chen'
'Andrew I. Cooper'
_publ_section_title
;
 Trapping virtual pores by crystal retro-engineering
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              153
_journal_page_last               159
_journal_paper_doi               10.1038/nchem.2156
_journal_volume                  7
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C72 H84 N12'
_chemical_formula_sum            'C72 H84 N12'
_chemical_formula_weight         1117.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.249(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.883(8)
_cell_length_b                   20.467(5)
_cell_length_c                   25.712(6)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      2.273
_cell_measurement_theta_min      23.342
_cell_volume                     17756(7)
_computing_cell_refinement       'SAINT v7.68A (Bruker,2009)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v7.68A (Bruker,2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXD, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49205
_diffrn_reflns_theta_full        19.59
_diffrn_reflns_theta_max         19.59
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SABABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.261
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         15202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1611P)²+18.8874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2673
_reflns_number_gt                11751
_reflns_number_total             15202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.2156-s13.cif
_cod_data_source_block           Phase_2
_cod_original_cell_volume        17756(8)
_cod_database_code               1551330
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37), C42(H42), C43(H43), C48(H48), C49(H49), C50(H50), C55(H55),
 C60(H60), C61(H61), C66(H66), C67(H67), C72(H72), C109(H109), C114(H114),
 C115(H115), C120(H120), C121(H121), C126(H126), C127(H127), C132(H132),
 C133(H133), C138(H138), C139(H139), C144(H144)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C44(H44A,
 H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C56(H56A,H56B), C57(H57A,H57B),
  C58(H58A,H58B), C59(H59A,H59B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,
 H64B), C65(H65A,H65B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
 C71(H71A,H71B), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,
 H11H), C116(H11I,H11J), C117(H11K,H11L), C118(H11M,H11N), C119(H11O,H11P),
 C122(H12A,H12B), C123(H12C,H12D), C124(H12E,H12F), C125(H12G,H12H), C128(H12I,
 H12J), C129(H12K,H12L), C130(H13A,H13B), C131(H13C,H13D), C134(H13E,H13F),
 C135(H13G,H13H), C136(H13I,H13J), C137(H13K,H13L), C140(H14A,H14B), C141(H14C,
 H14D), C142(H14E,H14F), C143(H14G,H14H)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C30(H30), C32(H32), C34(H34), C35(H35), C36(H36),
 C74(H74), C76(H76), C78(H78), C79(H79), C80(H80), C81(H81), C83(H83), C85(H85),
  C87(H87), C88(H88), C89(H89), C90(H90), C92(H92), C94(H94), C96(H96),
 C97(H97), C98(H98), C99(H99), C101(H101), C103(H103), C105(H105), C106(H106),
 C107(H107), C108(H108)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8474(2) 0.7232(3) 1.1163(3) 0.0806(18) Uani 1 1 d . . .
N2 N 0.8301(2) 0.6417(3) 1.1999(2) 0.0796(17) Uani 1 1 d . . .
N3 N 0.5635(3) 0.4034(4) 0.6569(4) 0.102(2) Uani 1 1 d . . .
N4 N 0.5297(2) 0.2775(4) 0.6309(3) 0.096(2) Uani 1 1 d . . .
N5 N 0.7266(2) 0.0379(5) 0.6514(3) 0.092(2) Uani 1 1 d . . .
N6 N 0.6424(2) 0.0281(4) 0.6400(4) 0.095(2) Uani 1 1 d . . .
N7 N 0.5474(2) 0.0942(4) 0.4274(4) 0.103(2) Uani 1 1 d . . .
N8 N 0.5872(3) 0.1412(4) 0.3415(3) 0.103(2) Uani 1 1 d . . .
N9 N 0.8196(2) 0.1818(4) 0.4871(3) 0.097(2) Uani 1 1 d . . .
N10 N 0.7745(3) 0.1903(5) 0.3864(3) 0.110(2) Uani 1 1 d . . .
N11 N 0.6335(3) 0.5084(4) 0.4517(4) 0.107(2) Uani 1 1 d . . .
N12 N 0.6511(2) 0.4299(5) 0.3630(3) 0.100(2) Uani 1 1 d . . .
N13 N 0.7905(2) 0.3387(4) 0.6939(4) 0.101(2) Uani 1 1 d . . .
N14 N 0.7482(3) 0.4568(4) 0.6651(3) 0.107(2) Uani 1 1 d . . .
N15 N 0.6869(2) 0.3499(3) 1.0692(3) 0.0866(19) Uani 1 1 d . . .
N16 N 0.7351(2) 0.3760(4) 1.1621(3) 0.091(2) Uani 1 1 d . . .
N17 N 0.9236(3) 0.3739(3) 1.1917(3) 0.094(2) Uani 1 1 d . . .
N18 N 0.96206(19) 0.3252(4) 1.1046(3) 0.0846(19) Uani 1 1 d . . .
N19 N 0.8696(2) 0.2575(3) 0.8851(3) 0.0857(19) Uani 1 1 d . . .
N20 N 0.78493(19) 0.2502(4) 0.8848(3) 0.0786(18) Uani 1 1 d . . .
N21 N 0.9739(2) 0.5215(4) 0.9171(3) 0.0863(19) Uani 1 1 d . . .
N22 N 0.93156(18) 0.6408(3) 0.9151(3) 0.0806(17) Uani 1 1 d . . .
N23 N 0.7033(2) 0.5340(4) 0.8730(4) 0.091(2) Uani 1 1 d . . .
N24 N 0.7450(2) 0.6526(3) 0.9032(2) 0.0737(16) Uani 1 1 d . . .
C1 C 0.6117(3) 0.4383(4) 0.5997(5) 0.097(3) Uani 1 1 d . . .
C2 C 0.6183(3) 0.4549(4) 0.5494(4) 0.098(3) Uani 1 1 d . . .
H2 H 0.5973 0.4561 0.5235 0.117 Uiso 1 1 calc R . .
C3 C 0.6556(4) 0.4696(4) 0.5374(4) 0.098(3) Uani 1 1 d . . .
C4 C 0.6865(3) 0.4679(4) 0.5755(4) 0.102(3) Uani 1 1 d . . .
H4 H 0.7120 0.4779 0.5675 0.122 Uiso 1 1 calc R . .
C5 C 0.6792(4) 0.4508(4) 0.6271(4) 0.101(3) Uani 1 1 d . . .
C6 C 0.6413(4) 0.4375(4) 0.6375(4) 0.100(3) Uani 1 1 d . . .
H6 H 0.6360 0.4279 0.6715 0.120 Uiso 1 1 calc R . .
C7 C 0.5713(4) 0.4212(5) 0.6123(5) 0.118(4) Uani 1 1 d . . .
H7 H 0.5507 0.4237 0.5859 0.142 Uiso 1 1 calc R . .
C8 C 0.6623(4) 0.4933(4) 0.4852(4) 0.105(3) Uani 1 1 d . . .
H8 H 0.6881 0.4974 0.4762 0.126 Uiso 1 1 calc R . .
C9 C 0.7114(4) 0.4489(5) 0.6693(4) 0.111(3) Uani 1 1 d . . .
H9 H 0.7040 0.4412 0.7027 0.133 Uiso 1 1 calc R . .
C10 C 0.7524(2) 0.1466(5) 0.6395(3) 0.090(2) Uani 1 1 d . . .
C11 C 0.7631(3) 0.2067(5) 0.6602(4) 0.096(3) Uani 1 1 d . . .
H11 H 0.7571 0.2178 0.6937 0.115 Uiso 1 1 calc R . .
C12 C 0.7833(3) 0.2512(5) 0.6302(4) 0.099(3) Uani 1 1 d . . .
C13 C 0.7935(3) 0.2334(6) 0.5835(5) 0.102(3) Uani 1 1 d . . .
H13 H 0.8088 0.2618 0.5654 0.123 Uiso 1 1 calc R . .
C14 C 0.7822(3) 0.1733(6) 0.5608(4) 0.098(3) Uani 1 1 d . . .
C15 C 0.7620(3) 0.1304(5) 0.5905(4) 0.098(3) Uani 1 1 d . . .
H15 H 0.7548 0.0895 0.5768 0.118 Uiso 1 1 calc R . .
C16 C 0.7319(2) 0.0947(6) 0.6701(4) 0.091(3) Uani 1 1 d . . .
H16 H 0.7233 0.1048 0.7025 0.109 Uiso 1 1 calc R . .
C17 C 0.7970(3) 0.3145(6) 0.6519(5) 0.105(3) Uani 1 1 d . . .
H17 H 0.8124 0.3392 0.6312 0.126 Uiso 1 1 calc R . .
C18 C 0.7952(3) 0.1514(5) 0.5098(4) 0.103(3) Uani 1 1 d . . .
H18 H 0.7844 0.1134 0.4947 0.123 Uiso 1 1 calc R . .
C19 C 0.5539(3) 0.1941(4) 0.5458(5) 0.094(3) Uani 1 1 d . . .
H19 H 0.5373 0.2288 0.5352 0.113 Uiso 1 1 calc R . .
C20 C 0.5687(3) 0.1911(4) 0.5966(4) 0.083(2) Uani 1 1 d . . .
C21 C 0.5946(3) 0.1408(5) 0.6131(4) 0.099(3) Uani 1 1 d . . .
H21 H 0.6054 0.1382 0.6476 0.119 Uiso 1 1 calc R . .
C22 C 0.6038(3) 0.0935(4) 0.5757(5) 0.095(3) Uani 1 1 d . . .
C23 C 0.5877(3) 0.0979(5) 0.5257(4) 0.101(3) Uani 1 1 d . . .
H23 H 0.5939 0.0662 0.5019 0.122 Uiso 1 1 calc R . .
C24 C 0.5625(3) 0.1476(5) 0.5088(4) 0.092(3) Uani 1 1 d . . .
C25 C 0.5570(3) 0.2357(5) 0.6377(4) 0.098(3) Uani 1 1 d . . .
H25 H 0.5707 0.2328 0.6706 0.118 Uiso 1 1 calc R . .
C26 C 0.6313(3) 0.0395(5) 0.5932(5) 0.104(3) Uani 1 1 d . . .
H26 H 0.6407 0.0127 0.5679 0.125 Uiso 1 1 calc R . .
C27 C 0.5447(2) 0.1449(5) 0.4554(4) 0.096(3) Uani 1 1 d . . .
H27 H 0.5309 0.1811 0.4414 0.116 Uiso 1 1 calc R . .
C28 C 0.6298(3) 0.2580(5) 0.3620(3) 0.098(3) Uani 1 1 d . . .
H28 H 0.6024 0.2618 0.3559 0.118 Uiso 1 1 calc R . .
C29 C 0.6484(4) 0.1945(5) 0.3638(4) 0.105(3) Uani 1 1 d . . .
C30 C 0.6895(3) 0.1904(5) 0.3710(4) 0.099(3) Uani 1 1 d . . .
H30 H 0.7017 0.1497 0.3714 0.118 Uiso 1 1 calc R . .
C31 C 0.7123(3) 0.2455(6) 0.3777(3) 0.096(3) Uani 1 1 d . . .
C32 C 0.6939(3) 0.3067(5) 0.3760(3) 0.100(3) Uani 1 1 d . . .
H32 H 0.7093 0.3442 0.3793 0.119 Uiso 1 1 calc R . .
C33 C 0.6529(3) 0.3125(5) 0.3695(3) 0.092(2) Uani 1 1 d . . .
C34 C 0.6228(4) 0.1364(5) 0.3559(4) 0.102(3) Uani 1 1 d . . .
H34 H 0.6337 0.0951 0.3620 0.122 Uiso 1 1 calc R . .
C35 C 0.7557(3) 0.2422(6) 0.3864(4) 0.105(3) Uani 1 1 d . . .
H35 H 0.7698 0.2809 0.3922 0.126 Uiso 1 1 calc R . .
C36 C 0.6331(3) 0.3774(5) 0.3655(4) 0.099(3) Uani 1 1 d . . .
H36 H 0.6056 0.3788 0.3649 0.119 Uiso 1 1 calc R . .
C37 C 0.8329(3) 0.1537(5) 0.4405(3) 0.093(3) Uani 1 1 d . . .
H37 H 0.8226 0.1092 0.4358 0.111 Uiso 1 1 calc R . .
C38 C 0.8769(3) 0.1525(6) 0.4459(4) 0.118(3) Uani 1 1 d . . .
H38A H 0.8861 0.1249 0.4752 0.141 Uiso 1 1 calc R . .
H38B H 0.8869 0.1963 0.4531 0.141 Uiso 1 1 calc R . .
C39 C 0.8930(3) 0.1266(7) 0.3963(5) 0.142(4) Uani 1 1 d . . .
H39A H 0.9218 0.1254 0.4010 0.171 Uiso 1 1 calc R . .
H39B H 0.8836 0.0825 0.3895 0.171 Uiso 1 1 calc R . .
C40 C 0.8801(4) 0.1688(8) 0.3516(5) 0.160(5) Uani 1 1 d . . .
H40A H 0.8907 0.1526 0.3203 0.192 Uiso 1 1 calc R . .
H40B H 0.8898 0.2130 0.3580 0.192 Uiso 1 1 calc R . .
C41 C 0.8349(4) 0.1687(7) 0.3445(4) 0.143(5) Uani 1 1 d . . .
H41A H 0.8258 0.1956 0.3147 0.171 Uiso 1 1 calc R . .
H41B H 0.8253 0.1246 0.3378 0.171 Uiso 1 1 calc R . .
C42 C 0.8185(3) 0.1953(5) 0.3936(3) 0.101(3) Uani 1 1 d . . .
H42 H 0.8266 0.2409 0.3994 0.121 Uiso 1 1 calc R . .
C43 C 0.6418(3) 0.5352(4) 0.4028(4) 0.095(3) Uani 1 1 d . . .
H43 H 0.6703 0.5423 0.4020 0.114 Uiso 1 1 calc R . .
C44 C 0.6194(3) 0.6001(5) 0.3961(4) 0.112(3) Uani 1 1 d . . .
H44A H 0.5918 0.5931 0.4016 0.134 Uiso 1 1 calc R . .
H44B H 0.6304 0.6306 0.4225 0.134 Uiso 1 1 calc R . .
C45 C 0.6220(4) 0.6297(5) 0.3427(4) 0.124(3) Uani 1 1 d . . .
H45A H 0.6067 0.6697 0.3397 0.148 Uiso 1 1 calc R . .
H45B H 0.6494 0.6405 0.3382 0.148 Uiso 1 1 calc R . .
C46 C 0.6067(3) 0.5828(6) 0.3009(4) 0.121(3) Uani 1 1 d . . .
H46A H 0.6093 0.6018 0.2668 0.145 Uiso 1 1 calc R . .
H46B H 0.5788 0.5743 0.3038 0.145 Uiso 1 1 calc R . .
C47 C 0.6299(3) 0.5187(5) 0.3062(4) 0.112(3) Uani 1 1 d . . .
H47A H 0.6198 0.4887 0.2790 0.134 Uiso 1 1 calc R . .
H47B H 0.6576 0.5270 0.3020 0.134 Uiso 1 1 calc R . .
C48 C 0.6260(3) 0.4891(4) 0.3582(4) 0.094(3) Uani 1 1 d . . .
H48 H 0.5983 0.4777 0.3617 0.113 Uiso 1 1 calc R . .
C49 C 0.7748(3) 0.4523(5) 0.7125(4) 0.108(3) Uani 1 1 d . . .
H49 H 0.7599 0.4375 0.7413 0.129 Uiso 1 1 calc R . .
C50 C 0.8079(3) 0.4040(6) 0.7048(4) 0.112(3) Uani 1 1 d . . .
H50 H 0.8217 0.4179 0.6748 0.134 Uiso 1 1 calc R . .
C51 C 0.8372(4) 0.4017(6) 0.7524(5) 0.139(4) Uani 1 1 d . . .
H51A H 0.8585 0.3720 0.7461 0.167 Uiso 1 1 calc R . .
H51B H 0.8241 0.3849 0.7817 0.167 Uiso 1 1 calc R . .
C52 C 0.8546(5) 0.4690(9) 0.7667(7) 0.171(6) Uani 1 1 d . . .
H52A H 0.8715 0.4662 0.7991 0.205 Uiso 1 1 calc R . .
H52B H 0.8706 0.4838 0.7396 0.205 Uiso 1 1 calc R . .
C53 C 0.8219(6) 0.5164(9) 0.7725(6) 0.191(7) Uani 1 1 d . . .
H53A H 0.8333 0.5595 0.7791 0.229 Uiso 1 1 calc R . .
H53B H 0.8084 0.5042 0.8027 0.229 Uiso 1 1 calc R . .
C54 C 0.7919(4) 0.5198(6) 0.7251(5) 0.149(4) Uani 1 1 d . . .
H54A H 0.8045 0.5363 0.6954 0.178 Uiso 1 1 calc R . .
H54B H 0.7707 0.5496 0.7319 0.178 Uiso 1 1 calc R . .
C55 C 0.5212(2) 0.3143(5) 0.6780(4) 0.093(3) Uani 1 1 d . . .
H55 H 0.5410 0.3036 0.7069 0.112 Uiso 1 1 calc R . .
C56 C 0.4807(3) 0.2960(6) 0.6923(5) 0.129(4) Uani 1 1 d . . .
H56A H 0.4614 0.3046 0.6628 0.155 Uiso 1 1 calc R . .
H56B H 0.4801 0.2495 0.6995 0.155 Uiso 1 1 calc R . .
C57 C 0.4689(4) 0.3326(9) 0.7390(6) 0.157(5) Uani 1 1 d . . .
H57A H 0.4869 0.3222 0.7694 0.188 Uiso 1 1 calc R . .
H57B H 0.4423 0.3204 0.7462 0.188 Uiso 1 1 calc R . .
C58 C 0.4707(4) 0.4056(8) 0.7273(5) 0.155(5) Uani 1 1 d . . .
H58A H 0.4509 0.4163 0.6989 0.186 Uiso 1 1 calc R . .
H58B H 0.4646 0.4302 0.7579 0.186 Uiso 1 1 calc R . .
C59 C 0.5115(3) 0.4250(5) 0.7125(4) 0.123(3) Uani 1 1 d . . .
H59A H 0.5117 0.4713 0.7044 0.147 Uiso 1 1 calc R . .
H59B H 0.5310 0.4172 0.7419 0.147 Uiso 1 1 calc R . .
C60 C 0.5225(3) 0.3869(5) 0.6664(4) 0.107(3) Uani 1 1 d . . .
H60 H 0.5044 0.3974 0.6356 0.128 Uiso 1 1 calc R . .
C61 C 0.7059(3) -0.0094(4) 0.6811(3) 0.087(2) Uani 1 1 d . . .
H61 H 0.7004 0.0090 0.7148 0.105 Uiso 1 1 calc R . .
C62 C 0.7323(3) -0.0688(5) 0.6890(4) 0.106(3) Uani 1 1 d . . .
H62A H 0.7557 -0.0573 0.7118 0.127 Uiso 1 1 calc R . .
H62B H 0.7410 -0.0819 0.6556 0.127 Uiso 1 1 calc R . .
C63 C 0.7114(4) -0.1273(5) 0.7130(4) 0.121(4) Uani 1 1 d . . .
H63A H 0.7279 -0.1659 0.7117 0.146 Uiso 1 1 calc R . .
H63B H 0.7082 -0.1181 0.7494 0.146 Uiso 1 1 calc R . .
C64 C 0.6726(4) -0.1407(5) 0.6856(5) 0.124(3) Uani 1 1 d . . .
H64A H 0.6592 -0.1733 0.7049 0.149 Uiso 1 1 calc R . .
H64B H 0.6763 -0.1588 0.6515 0.149 Uiso 1 1 calc R . .
C65 C 0.6468(3) -0.0810(5) 0.6787(4) 0.111(3) Uani 1 1 d . . .
H65A H 0.6408 -0.0647 0.7125 0.134 Uiso 1 1 calc R . .
H65B H 0.6220 -0.0920 0.6587 0.134 Uiso 1 1 calc R . .
C66 C 0.6683(3) -0.0289(4) 0.6503(4) 0.093(3) Uani 1 1 d . . .
H66 H 0.6747 -0.0468 0.6168 0.112 Uiso 1 1 calc R . .
C67 C 0.5617(3) 0.0836(5) 0.3365(4) 0.102(3) Uani 1 1 d . . .
H67 H 0.5774 0.0448 0.3471 0.123 Uiso 1 1 calc R . .
C68 C 0.5439(4) 0.0748(6) 0.2820(4) 0.125(3) Uani 1 1 d . . .
H68A H 0.5647 0.0662 0.2594 0.150 Uiso 1 1 calc R . .
H68B H 0.5305 0.1147 0.2702 0.150 Uiso 1 1 calc R . .
C69 C 0.5148(5) 0.0192(6) 0.2785(6) 0.151(4) Uani 1 1 d . . .
H69A H 0.5034 0.0151 0.2427 0.181 Uiso 1 1 calc R . .
H69B H 0.5288 -0.0210 0.2879 0.181 Uiso 1 1 calc R . .
C70 C 0.4827(4) 0.0279(7) 0.3128(6) 0.149(4) Uani 1 1 d . . .
H70A H 0.4654 -0.0099 0.3099 0.178 Uiso 1 1 calc R . .
H70B H 0.4672 0.0661 0.3017 0.178 Uiso 1 1 calc R . .
C71 C 0.4990(3) 0.0363(6) 0.3683(5) 0.127(4) Uani 1 1 d . . .
H71A H 0.5117 -0.0040 0.3808 0.153 Uiso 1 1 calc R . .
H71B H 0.4775 0.0454 0.3897 0.153 Uiso 1 1 calc R . .
C72 C 0.5296(3) 0.0930(5) 0.3739(4) 0.105(3) Uani 1 1 d . . .
H72 H 0.5159 0.1345 0.3660 0.126 Uiso 1 1 calc R . .
C73 C 0.9442(2) 0.3764(4) 1.0227(4) 0.075(2) Uani 1 1 d . . .
C74 C 0.9503(2) 0.4272(4) 0.9898(4) 0.079(2) Uani 1 1 d . . .
H74 H 0.9651 0.4627 1.0030 0.094 Uiso 1 1 calc R . .
C75 C 0.9356(2) 0.4284(4) 0.9380(4) 0.078(2) Uani 1 1 d . . .
C76 C 0.9128(2) 0.3755(5) 0.9182(3) 0.084(2) Uani 1 1 d . . .
H76 H 0.9025 0.3749 0.8834 0.101 Uiso 1 1 calc R . .
C77 C 0.9056(2) 0.3236(4) 0.9514(4) 0.084(2) Uani 1 1 d . . .
C78 C 0.9212(3) 0.3236(4) 1.0021(4) 0.088(2) Uani 1 1 d . . .
H78 H 0.9165 0.2882 1.0234 0.106 Uiso 1 1 calc R . .
C79 C 0.9622(2) 0.3743(5) 1.0754(4) 0.080(2) Uani 1 1 d . . .
H79 H 0.9748 0.4118 1.0888 0.096 Uiso 1 1 calc R . .
C80 C 0.9456(3) 0.4809(5) 0.9033(3) 0.085(2) Uani 1 1 d . . .
H80 H 0.9315 0.4853 0.8708 0.102 Uiso 1 1 calc R . .
C81 C 0.8819(3) 0.2655(4) 0.9323(5) 0.092(3) Uani 1 1 d . . .
H81 H 0.8759 0.2339 0.9564 0.111 Uiso 1 1 calc R . .
C82 C 0.7223(2) 0.3556(5) 0.9931(3) 0.082(2) Uani 1 1 d . . .
C83 C 0.7455(2) 0.3212(4) 0.9596(4) 0.086(2) Uani 1 1 d . . .
H83 H 0.7551 0.2800 0.9694 0.103 Uiso 1 1 calc R . .
C84 C 0.7542(2) 0.3475(4) 0.9128(3) 0.073(2) Uani 1 1 d . . .
C85 C 0.7388(2) 0.4079(4) 0.8972(4) 0.084(2) Uani 1 1 d . . .
H85 H 0.7431 0.4247 0.8645 0.101 Uiso 1 1 calc R . .
C86 C 0.7167(2) 0.4433(4) 0.9309(3) 0.079(2) Uani 1 1 d . . .
C87 C 0.7083(2) 0.4159(5) 0.9765(4) 0.086(2) Uani 1 1 d . . .
H87 H 0.6923 0.4390 0.9977 0.103 Uiso 1 1 calc R . .
C88 C 0.7120(3) 0.3271(4) 1.0421(4) 0.088(2) Uani 1 1 d . . .
H88 H 0.7252 0.2893 1.0538 0.106 Uiso 1 1 calc R . .
C89 C 0.7753(2) 0.3081(5) 0.8760(3) 0.084(2) Uani 1 1 d . . .
H89 H 0.7817 0.3273 0.8451 0.101 Uiso 1 1 calc R . .
C90 C 0.6994(3) 0.5071(5) 0.9148(4) 0.092(3) Uani 1 1 d . . .
H90 H 0.6845 0.5286 0.9382 0.110 Uiso 1 1 calc R . .
C91 C 0.8323(2) 0.6762(4) 1.0322(3) 0.0684(19) Uani 1 1 d . . .
C92 C 0.8023(2) 0.6646(4) 0.9936(3) 0.075(2) Uani 1 1 d . . .
H92 H 0.7760 0.6710 1.0004 0.090 Uiso 1 1 calc R . .
C93 C 0.8110(2) 0.6432(4) 0.9442(3) 0.072(2) Uani 1 1 d . . .
C94 C 0.8500(3) 0.6375(4) 0.9338(3) 0.077(2) Uani 1 1 d . . .
H94 H 0.8561 0.6251 0.9007 0.092 Uiso 1 1 calc R . .
C95 C 0.8802(2) 0.6501(4) 0.9725(3) 0.072(2) Uani 1 1 d . . .
C96 C 0.8709(2) 0.6709(4) 1.0207(3) 0.076(2) Uani 1 1 d . . .
H96 H 0.8912 0.6816 1.0461 0.091 Uiso 1 1 calc R . .
C97 C 0.8222(3) 0.7027(4) 1.0824(3) 0.074(2) Uani 1 1 d . . .
H97 H 0.7957 0.7040 1.0890 0.089 Uiso 1 1 calc R . .
C98 C 0.7808(3) 0.6374(4) 0.9011(3) 0.078(2) Uani 1 1 d . . .
H98 H 0.7883 0.6213 0.8696 0.093 Uiso 1 1 calc R . .
C99 C 0.9223(2) 0.6470(4) 0.9612(4) 0.085(2) Uani 1 1 d . . .
H99 H 0.9422 0.6496 0.9886 0.102 Uiso 1 1 calc R . .
C100 C 0.8421(3) 0.5290(4) 1.1813(3) 0.080(2) Uani 1 1 d . . .
C101 C 0.8695(3) 0.4809(5) 1.1812(3) 0.089(3) Uani 1 1 d . . .
H101 H 0.8960 0.4911 1.1896 0.106 Uiso 1 1 calc R . .
C102 C 0.8590(3) 0.4167(4) 1.1688(3) 0.082(2) Uani 1 1 d . . .
C103 C 0.8200(3) 0.4020(4) 1.1585(3) 0.088(3) Uani 1 1 d . . .
H103 H 0.8130 0.3590 1.1507 0.105 Uiso 1 1 calc R . .
C104 C 0.7891(3) 0.4496(4) 1.1591(3) 0.085(2) Uani 1 1 d . . .
C105 C 0.8015(3) 0.5137(4) 1.1711(3) 0.083(2) Uani 1 1 d . . .
H105 H 0.7827 0.5466 1.1723 0.099 Uiso 1 1 calc R . .
C106 C 0.8540(3) 0.5960(5) 1.1959(3) 0.087(2) Uani 1 1 d . . .
H106 H 0.8809 0.6049 1.2027 0.104 Uiso 1 1 calc R . .
C107 C 0.8891(3) 0.3654(4) 1.1721(4) 0.090(2) Uani 1 1 d . . .
H107 H 0.8820 0.3243 1.1590 0.108 Uiso 1 1 calc R . .
C108 C 0.7470(3) 0.4329(5) 1.1548(3) 0.090(2) Uani 1 1 d . . .
H108 H 0.7284 0.4656 1.1465 0.108 Uiso 1 1 calc R . .
C109 C 0.9508(3) 0.3190(5) 1.1955(3) 0.099(3) Uani 1 1 d . . .
H109 H 0.9365 0.2780 1.1880 0.118 Uiso 1 1 calc R . .
C110 C 0.9720(4) 0.3177(7) 1.2512(4) 0.152(5) Uani 1 1 d . . .
H11A H 0.9850 0.3594 1.2587 0.182 Uiso 1 1 calc R . .
H11B H 0.9526 0.3113 1.2763 0.182 Uiso 1 1 calc R . .
C111 C 1.0024(5) 0.2639(8) 1.2572(6) 0.176(6) Uani 1 1 d . . .
H11C H 0.9895 0.2217 1.2523 0.211 Uiso 1 1 calc R . .
H11D H 1.0162 0.2651 1.2920 0.211 Uiso 1 1 calc R . .
C112 C 1.0322(5) 0.2737(9) 1.2160(7) 0.185(6) Uani 1 1 d . . .
H11E H 1.0465 0.3143 1.2233 0.222 Uiso 1 1 calc R . .
H11F H 1.0513 0.2383 1.2187 0.222 Uiso 1 1 calc R . .
C113 C 1.0126(3) 0.2759(6) 1.1620(5) 0.127(4) Uani 1 1 d . . .
H11G H 0.9998 0.2343 1.1537 0.152 Uiso 1 1 calc R . .
H11H H 1.0324 0.2830 1.1376 0.152 Uiso 1 1 calc R . .
C114 C 0.9822(2) 0.3296(5) 1.1562(4) 0.092(2) Uani 1 1 d . . .
H114 H 0.9949 0.3723 1.1616 0.110 Uiso 1 1 calc R . .
C115 C 0.9828(2) 0.5739(4) 0.8811(3) 0.078(2) Uani 1 1 d . . .
H115 H 0.9666 0.5695 0.8476 0.093 Uiso 1 1 calc R . .
C116 C 1.0258(2) 0.5707(5) 0.8736(5) 0.119(4) Uani 1 1 d . . .
H11I H 1.0319 0.5297 0.8572 0.143 Uiso 1 1 calc R . .
H11J H 1.0414 0.5734 0.9071 0.143 Uiso 1 1 calc R . .
C117 C 1.0361(3) 0.6291(8) 0.8381(6) 0.152(5) Uani 1 1 d . . .
H11K H 1.0640 0.6276 0.8326 0.183 Uiso 1 1 calc R . .
H11L H 1.0209 0.6254 0.8044 0.183 Uiso 1 1 calc R . .
C118 C 1.0268(3) 0.6935(6) 0.8631(5) 0.129(4) Uani 1 1 d . . .
H11M H 1.0432 0.6987 0.8958 0.155 Uiso 1 1 calc R . .
H11N H 1.0324 0.7292 0.8402 0.155 Uiso 1 1 calc R . .
C119 C 0.9838(3) 0.6948(5) 0.8732(4) 0.103(3) Uani 1 1 d . . .
H11O H 0.9675 0.6922 0.8402 0.123 Uiso 1 1 calc R . .
H11P H 0.9779 0.7358 0.8898 0.123 Uiso 1 1 calc R . .
C120 C 0.9739(2) 0.6384(4) 0.9080(3) 0.078(2) Uani 1 1 d . . .
H120 H 0.9896 0.6415 0.9419 0.093 Uiso 1 1 calc R . .
C121 C 0.7186(3) 0.6476(4) 0.8570(3) 0.086(2) Uani 1 1 d . . .
H121 H 0.7335 0.6329 0.8283 0.103 Uiso 1 1 calc R . .
C122 C 0.7011(3) 0.7153(4) 0.8436(3) 0.099(3) Uani 1 1 d . . .
H12A H 0.6884 0.7322 0.8732 0.119 Uiso 1 1 calc R . .
H12B H 0.7221 0.7452 0.8364 0.119 Uiso 1 1 calc R . .
C123 C 0.6709(5) 0.7109(7) 0.7962(4) 0.148(5) Uani 1 1 d . . .
H12C H 0.6597 0.7539 0.7886 0.177 Uiso 1 1 calc R . .
H12D H 0.6841 0.6969 0.7662 0.177 Uiso 1 1 calc R . .
C124 C 0.6383(4) 0.6641(8) 0.8047(6) 0.153(5) Uani 1 1 d . . .
H12E H 0.6201 0.6615 0.7734 0.183 Uiso 1 1 calc R . .
H12F H 0.6236 0.6796 0.8330 0.183 Uiso 1 1 calc R . .
C125 C 0.6552(3) 0.5972(5) 0.8180(5) 0.128(4) Uani 1 1 d . . .
H12G H 0.6340 0.5680 0.8257 0.154 Uiso 1 1 calc R . .
H12H H 0.6671 0.5798 0.7880 0.154 Uiso 1 1 calc R . .
C126 C 0.6857(3) 0.5995(5) 0.8639(4) 0.092(2) Uani 1 1 d . . .
H126 H 0.6726 0.6122 0.8948 0.110 Uiso 1 1 calc R . .
C127 C 0.6794(2) 0.3195(4) 1.1173(3) 0.087(2) Uani 1 1 d . . .
H127 H 0.6946 0.2788 1.1215 0.104 Uiso 1 1 calc R . .
C128 C 0.6362(3) 0.3048(6) 1.1189(4) 0.108(3) Uani 1 1 d . . .
H12I H 0.6211 0.3447 1.1126 0.130 Uiso 1 1 calc R . .
H12J H 0.6279 0.2742 1.0912 0.130 Uiso 1 1 calc R . .
C129 C 0.6272(3) 0.2766(6) 1.1698(4) 0.128(4) Uani 1 1 d . . .
H12K H 0.6416 0.2360 1.1761 0.154 Uiso 1 1 calc R . .
H12L H 0.5991 0.2673 1.1690 0.154 Uiso 1 1 calc R . .
C130 C 0.6390(3) 0.3239(7) 1.2125(4) 0.143(5) Uani 1 1 d . . .
H13A H 0.6326 0.3061 1.2457 0.172 Uiso 1 1 calc R . .
H13B H 0.6244 0.3644 1.2064 0.172 Uiso 1 1 calc R . .
C131 C 0.6846(3) 0.3377(6) 1.2144(4) 0.118(4) Uani 1 1 d . . .
H13C H 0.6926 0.3681 1.2423 0.142 Uiso 1 1 calc R . .
H13D H 0.6994 0.2974 1.2208 0.142 Uiso 1 1 calc R . .
C132 C 0.6933(2) 0.3668(4) 1.1615(3) 0.089(3) Uani 1 1 d . . .
H132 H 0.6797 0.4088 1.1562 0.106 Uiso 1 1 calc R . .
C133 C 0.8471(2) 0.1963(4) 0.8739(3) 0.080(2) Uani 1 1 d . . .
H133 H 0.8438 0.1734 0.9067 0.097 Uiso 1 1 calc R . .
C134 C 0.8688(3) 0.1533(4) 0.8391(4) 0.101(3) Uani 1 1 d . . .
H13E H 0.8943 0.1414 0.8567 0.122 Uiso 1 1 calc R . .
H13F H 0.8734 0.1770 0.8075 0.122 Uiso 1 1 calc R . .
C135 C 0.8445(3) 0.0906(5) 0.8244(4) 0.109(3) Uani 1 1 d . . .
H13G H 0.8590 0.0627 0.8023 0.131 Uiso 1 1 calc R . .
H13H H 0.8399 0.0664 0.8558 0.131 Uiso 1 1 calc R . .
C136 C 0.8067(3) 0.1101(5) 0.7968(4) 0.102(3) Uani 1 1 d . . .
H13I H 0.7912 0.0714 0.7870 0.122 Uiso 1 1 calc R . .
H13J H 0.8116 0.1331 0.7650 0.122 Uiso 1 1 calc R . .
C137 C 0.7834(2) 0.1542(4) 0.8310(3) 0.089(2) Uani 1 1 d . . .
H13K H 0.7584 0.1662 0.8119 0.107 Uiso 1 1 calc R . .
H13L H 0.7775 0.1303 0.8619 0.107 Uiso 1 1 calc R . .
C138 C 0.8060(3) 0.2147(4) 0.8470(3) 0.083(2) Uani 1 1 d . . .
H138 H 0.8090 0.2422 0.8165 0.100 Uiso 1 1 calc R . .
C139 C 0.8331(2) 0.7507(4) 1.1637(3) 0.074(2) Uani 1 1 d . . .
H139 H 0.8041 0.7522 1.1592 0.089 Uiso 1 1 calc R . .
C140 C 0.8484(3) 0.8188(4) 1.1733(3) 0.087(2) Uani 1 1 d . . .
H14A H 0.8394 0.8462 1.1438 0.105 Uiso 1 1 calc R . .
H14B H 0.8772 0.8182 1.1762 0.105 Uiso 1 1 calc R . .
C141 C 0.8343(3) 0.8474(5) 1.2227(4) 0.109(3) Uani 1 1 d . . .
H14C H 0.8464 0.8899 1.2291 0.131 Uiso 1 1 calc R . .
H14D H 0.8058 0.8534 1.2179 0.131 Uiso 1 1 calc R . .
C142 C 0.8443(3) 0.8049(5) 1.2688(4) 0.106(3) Uani 1 1 d . . .
H14E H 0.8318 0.8220 1.2984 0.127 Uiso 1 1 calc R . .
H14F H 0.8728 0.8053 1.2777 0.127 Uiso 1 1 calc R . .
C143 C 0.8307(3) 0.7351(4) 1.2584(3) 0.088(2) Uani 1 1 d . . .
H14G H 0.8394 0.7083 1.2883 0.105 Uiso 1 1 calc R . .
H14H H 0.8020 0.7341 1.2542 0.105 Uiso 1 1 calc R . .
C144 C 0.8459(2) 0.7071(4) 1.2115(3) 0.078(2) Uani 1 1 d . . .
H144 H 0.8749 0.7051 1.2164 0.093 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C97 N1 C139 117.2(6) . .
C106 N2 C144 118.3(7) . .
C7 N3 C60 120.0(10) . .
C25 N4 C55 115.3(8) . .
C16 N5 C61 118.2(7) . .
C26 N6 C66 116.4(8) . .
C27 N7 C72 120.3(8) . .
C34 N8 C67 121.1(8) . .
C18 N9 C37 118.2(8) . .
C35 N10 C42 116.7(9) . .
C8 N11 C43 119.3(9) . .
C36 N12 C48 115.6(8) . .
C17 N13 C50 115.8(9) . .
C9 N14 C49 117.4(9) . .
C88 N15 C127 120.6(7) . .
C108 N16 C132 116.9(7) . .
C107 N17 C109 119.1(8) . .
C79 N18 C114 118.4(7) . .
C81 N19 C133 114.7(7) . .
C89 N20 C138 119.5(7) . .
C80 N21 C115 119.1(7) . .
C99 N22 C120 116.8(7) . .
C90 N23 C126 118.3(8) . .
C98 N24 C121 118.7(7) . .
C2 C1 C7 120.1(11) . .
C6 C1 C2 120.7(10) . .
C6 C1 C7 119.2(11) . .
C3 C2 C1 120.2(9) . .
C2 C3 C4 119.8(9) . .
C2 C3 C8 120.4(10) . .
C4 C3 C8 119.5(11) . .
C3 C4 C5 119.5(10) . .
C4 C5 C9 121.3(11) . .
C6 C5 C4 118.7(10) . .
C6 C5 C9 119.9(10) . .
C1 C6 C5 121.0(10) . .
N3 C7 C1 123.2(11) . .
N11 C8 C3 121.7(11) . .
N14 C9 C5 127.0(10) . .
C11 C10 C16 122.6(9) . .
C15 C10 C11 119.8(9) . .
C15 C10 C16 117.5(10) . .
C10 C11 C12 119.3(9) . .
C11 C12 C17 120.9(10) . .
C13 C12 C11 119.8(10) . .
C13 C12 C17 119.0(10) . .
C12 C13 C14 122.2(9) . .
C13 C14 C18 122.7(10) . .
C15 C14 C13 117.2(9) . .
C15 C14 C18 119.7(11) . .
C10 C15 C14 121.6(10) . .
N5 C16 C10 120.0(8) . .
N13 C17 C12 128.1(9) . .
N9 C18 C14 122.3(10) . .
C20 C19 C24 122.9(9) . .
C19 C20 C21 119.7(8) . .
C19 C20 C25 124.0(9) . .
C21 C20 C25 116.2(10) . .
C20 C21 C22 118.0(9) . .
C21 C22 C26 118.2(10) . .
C23 C22 C21 120.1(9) . .
C23 C22 C26 121.7(9) . .
C22 C23 C24 122.5(9) . .
C19 C24 C27 125.3(9) . .
C23 C24 C19 116.9(9) . .
C23 C24 C27 117.7(9) . .
N4 C25 C20 124.2(9) . .
N6 C26 C22 123.8(9) . .
N7 C27 C24 121.5(9) . .
C33 C28 C29 119.2(9) . .
C28 C29 C34 118.1(10) . .
C30 C29 C28 119.1(9) . .
C30 C29 C34 122.7(10) . .
C31 C30 C29 121.0(9) . .
C30 C31 C32 119.1(9) . .
C30 C31 C35 121.8(10) . .
C32 C31 C35 119.1(10) . .
C33 C32 C31 121.4(9) . .
C28 C33 C32 120.1(9) . .
C28 C33 C36 118.1(9) . .
C32 C33 C36 121.6(9) . .
N8 C34 C29 121.6(10) . .
N10 C35 C31 123.2(10) . .
N12 C36 C33 123.8(9) . .
N9 C37 C38 108.5(8) . .
N9 C37 C42 109.5(7) . .
C38 C37 C42 109.4(7) . .
C37 C38 C39 111.0(9) . .
C40 C39 C38 110.2(10) . .
C39 C40 C41 108.5(9) . .
C42 C41 C40 109.7(10) . .
N10 C42 C37 107.8(7) . .
N10 C42 C41 108.0(9) . .
C37 C42 C41 110.0(8) . .
N11 C43 C44 107.3(8) . .
N11 C43 C48 109.8(7) . .
C44 C43 C48 108.3(8) . .
C45 C44 C43 112.3(8) . .
C46 C45 C44 110.5(8) . .
C45 C46 C47 110.1(9) . .
C48 C47 C46 110.1(8) . .
N12 C48 C43 106.4(8) . .
N12 C48 C47 108.3(8) . .
C47 C48 C43 111.6(8) . .
N14 C49 C50 110.0(9) . .
N14 C49 C54 108.4(9) . .
C54 C49 C50 110.3(10) . .
N13 C50 C49 109.1(9) . .
N13 C50 C51 110.5(9) . .
C51 C50 C49 110.7(10) . .
C50 C51 C52 112.3(11) . .
C53 C52 C51 109.7(12) . .
C52 C53 C54 113.5(14) . .
C53 C54 C49 110.1(11) . .
N4 C55 C56 109.0(8) . .
N4 C55 C60 109.1(8) . .
C56 C55 C60 109.6(8) . .
C57 C56 C55 112.8(9) . .
C56 C57 C58 108.4(11) . .
C59 C58 C57 110.9(9) . .
C60 C59 C58 111.2(9) . .
N3 C60 C55 107.6(7) . .
N3 C60 C59 108.7(9) . .
C59 C60 C55 110.0(9) . .
N5 C61 C62 107.5(7) . .
N5 C61 C66 109.2(7) . .
C66 C61 C62 108.9(8) . .
C61 C62 C63 112.9(8) . .
C64 C63 C62 112.2(9) . .
C63 C64 C65 113.1(9) . .
C64 C65 C66 109.1(8) . .
N6 C66 C61 110.6(8) . .
N6 C66 C65 109.9(8) . .
C61 C66 C65 111.0(8) . .
N8 C67 C68 111.5(9) . .
N8 C67 C72 107.0(8) . .
C68 C67 C72 111.0(9) . .
C67 C68 C69 110.8(10) . .
C70 C69 C68 112.9(11) . .
C69 C70 C71 110.9(11) . .
C70 C71 C72 111.0(9) . .
N7 C72 C67 109.9(8) . .
N7 C72 C71 108.4(9) . .
C67 C72 C71 110.8(8) . .
C74 C73 C78 117.4(8) . .
C74 C73 C79 122.1(8) . .
C78 C73 C79 120.4(9) . .
C73 C74 C75 123.3(8) . .
C74 C75 C76 118.5(8) . .
C74 C75 C80 121.3(9) . .
C76 C75 C80 120.0(9) . .
C75 C76 C77 119.1(8) . .
C76 C77 C81 121.5(9) . .
C78 C77 C76 120.7(8) . .
C78 C77 C81 117.7(9) . .
C77 C78 C73 120.9(8) . .
N18 C79 C73 124.4(8) . .
N21 C80 C75 121.0(8) . .
N19 C81 C77 122.8(9) . .
C83 C82 C88 121.3(9) . .
C87 C82 C83 117.1(8) . .
C87 C82 C88 121.6(8) . .
C84 C83 C82 121.1(8) . .
C83 C84 C85 119.8(7) . .
C83 C84 C89 120.2(8) . .
C85 C84 C89 119.5(8) . .
C84 C85 C86 119.3(8) . .
C85 C86 C90 120.3(8) . .
C87 C86 C85 119.4(8) . .
C87 C86 C90 120.0(8) . .
C86 C87 C82 123.1(8) . .
N15 C88 C82 124.4(8) . .
N20 C89 C84 122.5(8) . .
N23 C90 C86 124.9(8) . .
C92 C91 C97 118.8(7) . .
C96 C91 C92 119.2(7) . .
C96 C91 C97 121.5(8) . .
C91 C92 C93 120.2(7) . .
C92 C93 C98 121.8(7) . .
C94 C93 C92 119.3(8) . .
C94 C93 C98 118.0(8) . .
C93 C94 C95 120.2(7) . .
C94 C95 C99 120.7(8) . .
C96 C95 C94 119.3(7) . .
C96 C95 C99 119.7(8) . .
C91 C96 C95 121.5(7) . .
N1 C97 C91 122.9(7) . .
N24 C98 C93 124.4(7) . .
N22 C99 C95 121.0(8) . .
C101 C100 C105 119.7(8) . .
C101 C100 C106 120.4(8) . .
C105 C100 C106 119.7(8) . .
C100 C101 C102 121.9(8) . .
C101 C102 C107 120.4(9) . .
C103 C102 C101 118.4(8) . .
C103 C102 C107 120.9(9) . .
C102 C103 C104 123.3(8) . .
C103 C104 C108 123.4(8) . .
C105 C104 C103 115.7(8) . .
C105 C104 C108 120.4(8) . .
C104 C105 C100 121.0(7) . .
N2 C106 C100 123.6(8) . .
N17 C107 C102 123.3(9) . .
N16 C108 C104 122.0(8) . .
N17 C109 C110 108.4(8) . .
N17 C109 C114 108.5(7) . .
C110 C109 C114 108.6(8) . .
C111 C110 C109 111.3(11) . .
C110 C111 C112 108.6(12) . .
C113 C112 C111 112.4(12) . .
C112 C113 C114 111.0(10) . .
N18 C114 C109 107.2(7) . .
N18 C114 C113 108.0(8) . .
C113 C114 C109 109.8(8) . .
N21 C115 C116 108.1(7) . .
N21 C115 C120 106.5(6) . .
C116 C115 C120 109.3(7) . .
C115 C116 C117 108.3(8) . .
C118 C117 C116 110.7(9) . .
C119 C118 C117 109.4(9) . .
C118 C119 C120 110.8(8) . .
N22 C120 C115 108.7(6) . .
N22 C120 C119 108.5(7) . .
C119 C120 C115 109.1(6) . .
N24 C121 C122 108.9(7) . .
N24 C121 C126 111.3(7) . .
C126 C121 C122 109.9(7) . .
C123 C122 C121 110.2(8) . .
C124 C123 C122 111.9(10) . .
C123 C124 C125 110.0(10) . .
C126 C125 C124 111.7(9) . .
N23 C126 C121 108.6(7) . .
N23 C126 C125 109.6(8) . .
C125 C126 C121 113.1(8) . .
N15 C127 C128 111.4(8) . .
N15 C127 C132 107.4(7) . .
C128 C127 C132 109.9(6) . .
C129 C128 C127 112.5(9) . .
C128 C129 C130 109.5(10) . .
C129 C130 C131 109.6(8) . .
C132 C131 C130 108.0(8) . .
N16 C132 C127 109.1(6) . .
N16 C132 C131 108.2(8) . .
C127 C132 C131 109.9(7) . .
N19 C133 C134 110.0(6) . .
N19 C133 C138 107.9(7) . .
C134 C133 C138 110.4(7) . .
C133 C134 C135 110.7(7) . .
C136 C135 C134 108.2(8) . .
C135 C136 C137 110.9(8) . .
C138 C137 C136 111.6(6) . .
N20 C138 C133 107.6(7) . .
N20 C138 C137 109.1(6) . .
C137 C138 C133 109.8(7) . .
N1 C139 C140 111.0(6) . .
N1 C139 C144 110.5(6) . .
C140 C139 C144 109.7(6) . .
C139 C140 C141 111.5(7) . .
C142 C141 C140 112.2(8) . .
C141 C142 C143 111.4(8) . .
C144 C143 C142 112.9(7) . .
N2 C144 C139 107.1(6) . .
N2 C144 C143 112.0(7) . .
C143 C144 C139 109.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C97 1.236(9) .
N1 C139 1.465(10) .
N2 C106 1.249(10) .
N2 C144 1.462(10) .
N3 C7 1.253(12) .
N3 C60 1.471(12) .
N4 C25 1.261(11) .
N4 C55 1.476(11) .
N5 C16 1.264(11) .
N5 C61 1.452(11) .
N6 C26 1.249(11) .
N6 C66 1.468(11) .
N7 C27 1.273(11) .
N7 C72 1.451(12) .
N8 C34 1.232(11) .
N8 C67 1.462(12) .
N9 C18 1.226(10) .
N9 C37 1.438(11) .
N10 C35 1.238(12) .
N10 C42 1.489(12) .
N11 C8 1.278(12) .
N11 C43 1.424(11) .
N12 C36 1.239(11) .
N12 C48 1.480(11) .
N13 C17 1.224(12) .
N13 C50 1.475(13) .
N14 C9 1.273(12) .
N14 C49 1.450(12) .
N15 C88 1.240(10) .
N15 C127 1.428(10) .
N16 C108 1.252(11) .
N16 C132 1.428(10) .
N17 C107 1.243(11) .
N17 C109 1.452(11) .
N18 C79 1.254(10) .
N18 C114 1.438(11) .
N19 C81 1.258(11) .
N19 C133 1.480(11) .
N20 C89 1.245(10) .
N20 C138 1.450(10) .
N21 C80 1.292(10) .
N21 C115 1.467(10) .
N22 C99 1.261(9) .
N22 C120 1.464(9) .
N23 C90 1.224(10) .
N23 C126 1.478(11) .
N24 C98 1.259(9) .
N24 C121 1.423(10) .
C1 C2 1.376(13) .
C1 C6 1.333(13) .
C1 C7 1.477(15) .
C2 C3 1.360(13) .
C3 C4 1.366(13) .
C3 C8 1.464(14) .
C4 C5 1.416(13) .
C5 C6 1.364(13) .
C5 C9 1.465(15) .
C10 C11 1.376(13) .
C10 C15 1.371(12) .
C10 C16 1.526(13) .
C11 C12 1.410(13) .
C12 C13 1.331(13) .
C12 C17 1.469(15) .
C13 C14 1.401(14) .
C14 C15 1.385(12) .
C14 C18 1.488(13) .
C19 C20 1.357(12) .
C19 C24 1.395(12) .
C20 C21 1.393(12) .
C20 C25 1.478(13) .
C21 C22 1.421(12) .
C22 C23 1.354(12) .
C22 C26 1.487(14) .
C23 C24 1.373(12) .
C24 C27 1.448(12) .
C28 C29 1.445(13) .
C28 C33 1.365(13) .
C29 C30 1.390(13) .
C29 C34 1.476(14) .
C30 C31 1.370(13) .
C31 C32 1.398(13) .
C31 C35 1.468(14) .
C32 C33 1.388(13) .
C33 C36 1.489(13) .
C37 C38 1.485(12) .
C37 C42 1.519(12) .
C38 C39 1.528(14) .
C39 C40 1.472(16) .
C40 C41 1.527(16) .
C41 C42 1.526(14) .
C43 C44 1.530(13) .
C43 C48 1.542(12) .
C44 C45 1.512(13) .
C45 C46 1.498(15) .
C46 C47 1.528(14) .
C47 C48 1.484(12) .
C49 C50 1.522(14) .
C49 C54 1.522(14) .
C50 C51 1.505(14) .
C51 C52 1.529(18) .
C52 C53 1.49(2) .
C53 C54 1.519(19) .
C55 C56 1.502(12) .
C55 C60 1.518(13) .
C56 C57 1.500(16) .
C57 C58 1.526(19) .
C58 C59 1.521(16) .
C59 C60 1.494(13) .
C61 C62 1.511(12) .
C61 C66 1.493(12) .
C62 C63 1.549(14) .
C63 C64 1.458(15) .
C64 C65 1.505(14) .
C65 C66 1.516(13) .
C67 C68 1.484(14) .
C67 C72 1.528(13) .
C68 C69 1.502(16) .
C69 C70 1.471(17) .
C70 C71 1.493(16) .
C71 C72 1.553(14) .
C73 C74 1.368(11) .
C73 C78 1.408(12) .
C73 C79 1.436(12) .
C74 C75 1.378(11) .
C75 C76 1.397(11) .
C75 C80 1.457(12) .
C76 C77 1.399(12) .
C77 C78 1.359(12) .
C77 C81 1.494(12) .
C82 C83 1.407(11) .
C82 C87 1.376(12) .
C82 C88 1.458(12) .
C83 C84 1.375(11) .
C84 C85 1.388(11) .
C84 C89 1.477(11) .
C85 C86 1.399(11) .
C86 C87 1.353(11) .
C86 C90 1.476(13) .
C91 C92 1.375(10) .
C91 C96 1.371(10) .
C91 C97 1.469(11) .
C92 C93 1.402(10) .
C93 C94 1.377(10) .
C93 C98 1.444(11) .
C94 C95 1.384(11) .
C95 C96 1.374(10) .
C95 C99 1.483(11) .
C100 C101 1.353(11) .
C100 C105 1.409(11) .
C100 C106 1.470(12) .
C101 C102 1.390(12) .
C102 C103 1.358(12) .
C102 C107 1.459(12) .
C103 C104 1.430(12) .
C104 C105 1.404(12) .
C104 C108 1.463(12) .
C109 C110 1.543(15) .
C109 C114 1.548(12) .
C110 C111 1.506(17) .
C111 C112 1.54(2) .
C112 C113 1.485(18) .
C113 C114 1.503(13) .
C115 C116 1.491(11) .
C115 C120 1.532(11) .
C116 C117 1.561(15) .
C117 C118 1.512(17) .
C118 C119 1.503(12) .
C119 C120 1.518(11) .
C121 C122 1.534(12) .
C121 C126 1.510(12) .
C122 C123 1.520(15) .
C123 C124 1.494(18) .
C124 C125 1.512(16) .
C125 C126 1.496(13) .
C127 C128 1.497(12) .
C127 C132 1.535(11) .
C128 C129 1.486(14) .
C129 C130 1.490(15) .
C130 C131 1.569(14) .
C131 C132 1.536(13) .
C133 C134 1.495(11) .
C133 C138 1.543(11) .
C134 C135 1.553(13) .
C135 C136 1.464(13) .
C136 C137 1.530(12) .
C137 C138 1.496(11) .
C139 C140 1.500(11) .
C139 C144 1.547(11) .
C140 C141 1.515(12) .
C141 C142 1.486(13) .
C142 C143 1.517(12) .
C143 C144 1.470(11) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302871
