#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/44/4024490.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_4024490
loop_
_publ_author_name
'Megumi Mori'
'Toshifumi Okawa'
'Noriko Iizuna'
'Kana Nakayama'
'Juha M. Lintuluoto'
'Jun-ichiro Setsune'
_publ_section_title
;
Dynamic Figure Eight Loop Structure
ofmeso-Tetraaryl[32]octaphyrins(1.0.1.0.1.0.1.0)
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3579
_journal_page_last               3582
_journal_paper_doi               10.1021/jo9001189
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C100 H120 N8'
_chemical_formula_weight         1434.04
_chemical_name_systematic
; 
 octaisobutyloctamethyltetraphenyl[32]octaphyrin(1.0.1.0.1.0.1.0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.9786(18)
_cell_length_b                   16.6372(12)
_cell_length_c                   20.7138(14)
_cell_measurement_reflns_used    8149
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.953
_cell_measurement_theta_min      2.248
_cell_volume                     8636.2(10)
_computing_cell_refinement       'Bruker SAINT+ ver.6.45'
_computing_data_collection       'Bruker SAINT+ ver.6.45'
_computing_data_reduction        'Bruker SAINT+ ver.6.45'
_computing_molecular_graphics    'Bruker XSHELL ver. 4.02'
_computing_publication_material  'Bruker SHELXTL ver.6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44038
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         15589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0703P)²+3.0184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                9448
_reflns_number_total             15589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9001189_si_002.cif
_cod_data_source_block           1e
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4024490
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15526(9) 0.57955(15) 0.01765(10) 0.0268(5) Uani 1 1 d . . .
C2 C 0.13448(9) 0.56167(15) -0.05154(11) 0.0291(6) Uani 1 1 d . . .
C3 C 0.17577(9) 0.52580(15) -0.07346(10) 0.0280(6) Uani 1 1 d . . .
C4 C 0.22141(9) 0.52363(15) -0.01808(10) 0.0260(5) Uani 1 1 d . . .
C5 C 0.27565(9) 0.49130(15) -0.00206(11) 0.0275(6) Uani 1 1 d . . .
C6 C 0.31667(9) 0.48525(15) -0.03728(11) 0.0301(6) Uani 1 1 d . . .
C7 C 0.36287(9) 0.46373(16) 0.01002(11) 0.0315(6) Uani 1 1 d . . .
C8 C 0.34879(9) 0.45464(15) 0.07284(11) 0.0294(6) Uani 1 1 d . . .
C9 C 0.37894(9) 0.43430(15) 0.13774(11) 0.0310(6) Uani 1 1 d . . .
C10 C 0.35577(9) 0.42042(15) 0.19190(11) 0.0300(6) Uani 1 1 d . . .
C11 C 0.37764(9) 0.40338(15) 0.26176(11) 0.0302(6) Uani 1 1 d . . .
C12 C 0.33517(9) 0.39506(15) 0.29054(11) 0.0299(6) Uani 1 1 d . . .
C13 C 0.28747(9) 0.40731(15) 0.23878(11) 0.0284(6) Uani 1 1 d . . .
C14 C 0.23202(9) 0.40537(15) 0.24104(11) 0.0285(6) Uani 1 1 d . . .
C15 C 0.18468(9) 0.39392(15) 0.18452(11) 0.0289(6) Uani 1 1 d . . .
C16 C 0.14208(9) 0.39798(15) 0.21063(11) 0.0304(6) Uani 1 1 d . . .
C17 C 0.16299(9) 0.41017(15) 0.28309(11) 0.0300(6) Uani 1 1 d . . .
C18 C 0.13626(9) 0.41735(15) 0.33243(11) 0.0306(6) Uani 1 1 d . . .
C19 C 0.16191(9) 0.43636(15) 0.40127(11) 0.0293(6) Uani 1 1 d . . .
C20 C 0.14356(9) 0.44565(16) 0.45931(11) 0.0326(6) Uani 1 1 d . . .
C21 C 0.18702(9) 0.47407(15) 0.51075(11) 0.0306(6) Uani 1 1 d . . .
C22 C 0.23075(9) 0.48130(15) 0.48328(10) 0.0277(6) Uani 1 1 d . . .
C23 C 0.28428(9) 0.51657(15) 0.50088(10) 0.0265(5) Uani 1 1 d . . .
C24 C 0.32748(9) 0.52333(15) 0.56217(11) 0.0280(5) Uani 1 1 d . . .
C25 C 0.36952(9) 0.55759(15) 0.54412(11) 0.0276(6) Uani 1 1 d . . .
C26 C 0.35183(9) 0.57129(15) 0.47179(10) 0.0271(6) Uani 1 1 d . . .
C27 C 0.37773(9) 0.60091(14) 0.42618(11) 0.0259(5) Uani 1 1 d . . .
C28 C 0.35282(9) 0.60801(15) 0.35546(11) 0.0272(6) Uani 1 1 d . . .
C29 C 0.37388(9) 0.62338(15) 0.30021(11) 0.0275(5) Uani 1 1 d . . .
C30 C 0.33103(9) 0.62223(14) 0.24247(11) 0.0264(5) Uani 1 1 d . . .
C31 C 0.28402(9) 0.60847(15) 0.26297(11) 0.0272(5) Uani 1 1 d . . .
C32 C 0.22835(9) 0.60923(14) 0.22462(10) 0.0252(5) Uani 1 1 d . . .
C33 C 0.18175(9) 0.62493(15) 0.24930(11) 0.0276(5) Uani 1 1 d . . .
C34 C 0.13899(9) 0.62884(15) 0.19409(11) 0.0281(6) Uani 1 1 d . . .
C35 C 0.15941(9) 0.61285(15) 0.13645(11) 0.0281(6) Uani 1 1 d . . .
C36 C 0.13186(9) 0.60857(15) 0.06843(11) 0.0268(5) Uani 1 1 d . . .
C37 C 0.07894(9) 0.57684(18) -0.09516(11) 0.0395(7) Uani 1 1 d . . .
H37A H 0.0778 0.5648 -0.1418 0.059 Uiso 1 1 calc R . .
H37B H 0.0694 0.6333 -0.0913 0.059 Uiso 1 1 calc R . .
H37C H 0.0535 0.5423 -0.0807 0.059 Uiso 1 1 calc R . .
C38 C 0.17084(10) 0.48752(16) -0.14089(11) 0.0341(6) Uani 1 1 d . . .
H38A H 0.2002 0.5073 -0.1589 0.041 Uiso 1 1 calc R . .
H38B H 0.1368 0.5048 -0.1720 0.041 Uiso 1 1 calc R . .
C39 C 0.17256(11) 0.39588(18) -0.13876(13) 0.0446(7) Uani 1 1 d . . .
H39 H 0.2060 0.3796 -0.1049 0.054 Uiso 1 1 calc . . .
C40 C 0.17480(14) 0.3613(2) -0.20595(16) 0.0723(10) Uani 1 1 d . . .
H40A H 0.1426 0.3768 -0.2403 0.108 Uiso 1 1 calc R . .
H40B H 0.1769 0.3025 -0.2029 0.108 Uiso 1 1 calc R . .
H40C H 0.2063 0.3821 -0.2179 0.108 Uiso 1 1 calc R . .
C41 C 0.12582(13) 0.3614(2) -0.11677(17) 0.0660(9) Uani 1 1 d . . .
H41A H 0.1259 0.3831 -0.0728 0.099 Uiso 1 1 calc R . .
H41B H 0.1289 0.3027 -0.1140 0.099 Uiso 1 1 calc R . .
H41C H 0.0924 0.3761 -0.1493 0.099 Uiso 1 1 calc R . .
C42 C 0.31023(10) 0.50275(16) -0.11052(11) 0.0330(6) Uani 1 1 d . . .
H42A H 0.2823 0.4668 -0.1373 0.040 Uiso 1 1 calc R . .
H42B H 0.3441 0.4895 -0.1215 0.040 Uiso 1 1 calc R . .
C43 C 0.29533(10) 0.58953(16) -0.13163(12) 0.0352(6) Uani 1 1 d . . .
H43 H 0.2626 0.6038 -0.1173 0.042 Uiso 1 1 calc . . .
C44 C 0.28225(11) 0.59709(19) -0.20787(12) 0.0486(8) Uani 1 1 d . . .
H44A H 0.3137 0.5823 -0.2231 0.073 Uiso 1 1 calc R . .
H44B H 0.2721 0.6527 -0.2210 0.073 Uiso 1 1 calc R . .
H44C H 0.2526 0.5611 -0.2284 0.073 Uiso 1 1 calc R . .
C45 C 0.33928(11) 0.64742(18) -0.09830(13) 0.0474(7) Uani 1 1 d . . .
H45A H 0.3475 0.6409 -0.0496 0.071 Uiso 1 1 calc R . .
H45B H 0.3275 0.7027 -0.1103 0.071 Uiso 1 1 calc R . .
H45C H 0.3713 0.6361 -0.1134 0.071 Uiso 1 1 calc R . .
C46 C 0.41614(10) 0.4504(2) -0.00367(13) 0.0460(7) Uani 1 1 d . . .
H46A H 0.4121 0.4520 -0.0521 0.069 Uiso 1 1 calc R . .
H46B H 0.4302 0.3978 0.0139 0.069 Uiso 1 1 calc R . .
H46C H 0.4409 0.4926 0.0182 0.069 Uiso 1 1 calc R . .
C47 C 0.43571(9) 0.39637(18) 0.29972(12) 0.0414(7) Uani 1 1 d . . .
H47A H 0.4392 0.4026 0.3477 0.062 Uiso 1 1 calc R . .
H47B H 0.4563 0.4384 0.2847 0.062 Uiso 1 1 calc R . .
H47C H 0.4493 0.3435 0.2914 0.062 Uiso 1 1 calc R . .
C48 C 0.33721(9) 0.37054(16) 0.36082(11) 0.0323(6) Uani 1 1 d . . .
H48A H 0.3138 0.4065 0.3786 0.039 Uiso 1 1 calc R . .
H48B H 0.3741 0.3771 0.3892 0.039 Uiso 1 1 calc R . .
C49 C 0.31945(11) 0.28303(19) 0.36522(13) 0.0465(7) Uani 1 1 d . . .
H49 H 0.2865 0.2742 0.3280 0.056 Uiso 1 1 calc . . .
C50 C 0.30514(13) 0.2671(2) 0.43080(15) 0.0669(10) Uani 1 1 d . . .
H50A H 0.2966 0.2101 0.4336 0.100 Uiso 1 1 calc R . .
H50B H 0.2742 0.2998 0.4326 0.100 Uiso 1 1 calc R . .
H50C H 0.3355 0.2813 0.4684 0.100 Uiso 1 1 calc R . .
C51 C 0.36152(14) 0.22465(19) 0.35523(15) 0.0626(9) Uani 1 1 d . . .
H51A H 0.3943 0.2316 0.3912 0.094 Uiso 1 1 calc R . .
H51B H 0.3690 0.2351 0.3120 0.094 Uiso 1 1 calc R . .
H51C H 0.3485 0.1695 0.3560 0.094 Uiso 1 1 calc R . .
C52 C 0.18458(9) 0.37247(15) 0.11404(11) 0.0303(6) Uani 1 1 d . . .
H52A H 0.2059 0.4127 0.0971 0.036 Uiso 1 1 calc R . .
H52B H 0.1475 0.3750 0.0853 0.036 Uiso 1 1 calc R . .
C53 C 0.20731(10) 0.28840(17) 0.10829(12) 0.0394(7) Uani 1 1 d . . .
H53 H 0.2437 0.2853 0.1400 0.047 Uiso 1 1 calc . . .
C54 C 0.21279(15) 0.2738(2) 0.03783(15) 0.0694(10) Uani 1 1 d . . .
H54A H 0.2266 0.2194 0.0350 0.104 Uiso 1 1 calc R . .
H54B H 0.2375 0.3132 0.0275 0.104 Uiso 1 1 calc R . .
H54C H 0.1778 0.2792 0.0056 0.104 Uiso 1 1 calc R . .
C55 C 0.17301(13) 0.22406(18) 0.12747(16) 0.0599(9) Uani 1 1 d . . .
H55A H 0.1372 0.2257 0.0967 0.090 Uiso 1 1 calc R . .
H55B H 0.1706 0.2336 0.1733 0.090 Uiso 1 1 calc R . .
H55C H 0.1890 0.1712 0.1249 0.090 Uiso 1 1 calc R . .
C56 C 0.08459(10) 0.39209(19) 0.17055(12) 0.0451(7) Uani 1 1 d . . .
H56A H 0.0823 0.3994 0.1229 0.068 Uiso 1 1 calc R . .
H56B H 0.0636 0.4340 0.1852 0.068 Uiso 1 1 calc R . .
H56C H 0.0704 0.3391 0.1775 0.068 Uiso 1 1 calc R . .
C57 C 0.08935(10) 0.4276(2) 0.46874(13) 0.0502(8) Uani 1 1 d . . .
H57A H 0.0663 0.4749 0.4563 0.075 Uiso 1 1 calc R . .
H57B H 0.0927 0.4142 0.5157 0.075 Uiso 1 1 calc R . .
H57C H 0.0736 0.3821 0.4404 0.075 Uiso 1 1 calc R . .
C58 C 0.18195(10) 0.49875(16) 0.57861(11) 0.0344(6) Uani 1 1 d . . .
H58A H 0.2174 0.4942 0.6112 0.041 Uiso 1 1 calc R . .
H58B H 0.1576 0.4609 0.5927 0.041 Uiso 1 1 calc R . .
C59 C 0.16086(10) 0.58498(18) 0.58128(12) 0.0423(7) Uani 1 1 d . . .
H59 H 0.1339 0.5962 0.5379 0.051 Uiso 1 1 calc . . .
C60 C 0.20465(12) 0.64590(19) 0.59014(16) 0.0582(8) Uani 1 1 d . . .
H60A H 0.2294 0.6397 0.6346 0.087 Uiso 1 1 calc R . .
H60B H 0.1893 0.7001 0.5858 0.087 Uiso 1 1 calc R . .
H60C H 0.2239 0.6378 0.5558 0.087 Uiso 1 1 calc R . .
C61 C 0.13340(14) 0.5925(2) 0.63763(16) 0.0707(10) Uani 1 1 d . . .
H61A H 0.1584 0.5773 0.6802 0.106 Uiso 1 1 calc R . .
H61B H 0.1023 0.5568 0.6286 0.106 Uiso 1 1 calc R . .
H61C H 0.1218 0.6482 0.6403 0.106 Uiso 1 1 calc R . .
C62 C 0.32654(10) 0.49349(15) 0.63036(11) 0.0326(6) Uani 1 1 d . . .
H62A H 0.2984 0.5230 0.6448 0.039 Uiso 1 1 calc R . .
H62B H 0.3612 0.5067 0.6623 0.039 Uiso 1 1 calc R . .
C63 C 0.31654(10) 0.40355(17) 0.63471(12) 0.0399(7) Uani 1 1 d . . .
H63 H 0.2824 0.3902 0.6008 0.048 Uiso 1 1 calc . . .
C64 C 0.30986(14) 0.3833(2) 0.70357(14) 0.0652(10) Uani 1 1 d . . .
H64A H 0.3426 0.3973 0.7377 0.098 Uiso 1 1 calc R . .
H64B H 0.3029 0.3256 0.7060 0.098 Uiso 1 1 calc R . .
H64C H 0.2798 0.4138 0.7114 0.098 Uiso 1 1 calc R . .
C65 C 0.36052(14) 0.3542(2) 0.61904(18) 0.0714(10) Uani 1 1 d . . .
H65A H 0.3945 0.3664 0.6516 0.107 Uiso 1 1 calc R . .
H65B H 0.3632 0.3672 0.5739 0.107 Uiso 1 1 calc R . .
H65C H 0.3524 0.2969 0.6215 0.107 Uiso 1 1 calc R . .
C66 C 0.42309(9) 0.57810(17) 0.59040(11) 0.0357(6) Uani 1 1 d . . .
H66A H 0.4277 0.6366 0.5922 0.054 Uiso 1 1 calc R . .
H66B H 0.4514 0.5534 0.5737 0.054 Uiso 1 1 calc R . .
H66C H 0.4250 0.5576 0.6353 0.054 Uiso 1 1 calc R . .
C67 C 0.43110(9) 0.63608(17) 0.30012(12) 0.0372(6) Uani 1 1 d . . .
H67A H 0.4479 0.6737 0.3358 0.056 Uiso 1 1 calc R . .
H67B H 0.4326 0.6582 0.2568 0.056 Uiso 1 1 calc R . .
H67C H 0.4501 0.5846 0.3076 0.056 Uiso 1 1 calc R . .
C68 C 0.33487(9) 0.63569(15) 0.17224(10) 0.0274(5) Uani 1 1 d . . .
H68A H 0.3114 0.5965 0.1425 0.033 Uiso 1 1 calc R . .
H68B H 0.3719 0.6244 0.1707 0.033 Uiso 1 1 calc R . .
C69 C 0.31979(10) 0.72012(16) 0.14460(12) 0.0353(6) Uani 1 1 d . . .
H69 H 0.2822 0.7310 0.1458 0.042 Uiso 1 1 calc . . .
C70 C 0.32219(13) 0.7237(2) 0.07185(13) 0.0567(9) Uani 1 1 d . . .
H70A H 0.3119 0.7775 0.0538 0.085 Uiso 1 1 calc R . .
H70B H 0.2976 0.6838 0.0455 0.085 Uiso 1 1 calc R . .
H70C H 0.3586 0.7119 0.0695 0.085 Uiso 1 1 calc R . .
C71 C 0.35518(12) 0.78407(17) 0.18567(13) 0.0493(8) Uani 1 1 d . . .
H71A H 0.3532 0.7809 0.2322 0.074 Uiso 1 1 calc R . .
H71B H 0.3431 0.8372 0.1675 0.074 Uiso 1 1 calc R . .
H71C H 0.3921 0.7755 0.1839 0.074 Uiso 1 1 calc R . .
C72 C 0.18032(9) 0.63867(15) 0.32053(10) 0.0283(6) Uani 1 1 d . . .
H72A H 0.2036 0.5984 0.3493 0.034 Uiso 1 1 calc R . .
H72B H 0.1435 0.6294 0.3238 0.034 Uiso 1 1 calc R . .
C73 C 0.19798(10) 0.72262(16) 0.34772(12) 0.0357(6) Uani 1 1 d . . .
H73 H 0.2343 0.7330 0.3415 0.043 Uiso 1 1 calc . . .
C74 C 0.20172(14) 0.7269(2) 0.42217(13) 0.0650(10) Uani 1 1 d . . .
H74A H 0.2104 0.7820 0.4381 0.097 Uiso 1 1 calc R . .
H74B H 0.2297 0.6903 0.4465 0.097 Uiso 1 1 calc R . .
H74C H 0.1675 0.7112 0.4298 0.097 Uiso 1 1 calc R . .
C75 C 0.16042(12) 0.78681(18) 0.31007(14) 0.0506(8) Uani 1 1 d . . .
H75A H 0.1245 0.7772 0.3151 0.076 Uiso 1 1 calc R . .
H75B H 0.1596 0.7849 0.2625 0.076 Uiso 1 1 calc R . .
H75C H 0.1729 0.8398 0.3283 0.076 Uiso 1 1 calc R . .
C76 C 0.08236(9) 0.64428(18) 0.19514(12) 0.0404(7) Uani 1 1 d . . .
H76A H 0.0813 0.6598 0.2404 0.061 Uiso 1 1 calc R . .
H76B H 0.0612 0.5954 0.1818 0.061 Uiso 1 1 calc R . .
H76C H 0.0675 0.6878 0.1639 0.061 Uiso 1 1 calc R . .
C77 C 0.43831(9) 0.43286(16) 0.15238(11) 0.0326(6) Uani 1 1 d . . .
C78 C 0.46691(11) 0.36196(19) 0.15909(14) 0.0487(8) Uani 1 1 d . . .
H78 H 0.4486 0.3120 0.1526 0.058 Uiso 1 1 calc R . .
C79 C 0.52221(12) 0.3634(2) 0.17523(16) 0.0625(9) Uani 1 1 d . . .
H79 H 0.5415 0.3144 0.1791 0.075 Uiso 1 1 calc R . .
C80 C 0.54910(12) 0.4347(2) 0.18562(16) 0.0657(10) Uani 1 1 d . . .
H80 H 0.5870 0.4351 0.1978 0.079 Uiso 1 1 calc R . .
C81 C 0.52144(12) 0.5051(2) 0.17844(17) 0.0664(10) Uani 1 1 d . . .
H81 H 0.5400 0.5549 0.1852 0.080 Uiso 1 1 calc R . .
C82 C 0.46602(10) 0.50407(19) 0.16130(14) 0.0494(8) Uani 1 1 d . . .
H82 H 0.4470 0.5534 0.1557 0.059 Uiso 1 1 calc R . .
C83 C 0.07694(9) 0.41038(17) 0.31432(11) 0.0333(6) Uani 1 1 d . . .
C84 C 0.05176(12) 0.3366(2) 0.30243(14) 0.0548(8) Uani 1 1 d . . .
H84 H 0.0723 0.2888 0.3058 0.066 Uiso 1 1 calc R . .
C85 C -0.00328(14) 0.3324(3) 0.28556(17) 0.0743(12) Uani 1 1 d . . .
H85 H -0.0203 0.2814 0.2782 0.089 Uiso 1 1 calc R . .
C86 C -0.03332(13) 0.4003(3) 0.27932(15) 0.0713(12) Uani 1 1 d . . .
H86 H -0.0711 0.3966 0.2667 0.086 Uiso 1 1 calc R . .
C87 C -0.00926(12) 0.4737(3) 0.29111(16) 0.0679(11) Uani 1 1 d . . .
H87 H -0.0302 0.5211 0.2872 0.082 Uiso 1 1 calc R . .
C88 C 0.04571(10) 0.4786(2) 0.30872(13) 0.0492(8) Uani 1 1 d . . .
H88 H 0.0624 0.5297 0.3171 0.059 Uiso 1 1 calc R . .
C89 C 0.43379(9) 0.63136(16) 0.44985(10) 0.0285(6) Uani 1 1 d . . .
C90 C 0.44232(10) 0.71127(17) 0.46757(13) 0.0412(7) Uani 1 1 d . . .
H90 H 0.4128 0.7451 0.4672 0.049 Uiso 1 1 calc R . .
C91 C 0.49351(11) 0.7424(2) 0.48591(15) 0.0543(8) Uani 1 1 d . . .
H91 H 0.4990 0.7975 0.4977 0.065 Uiso 1 1 calc R . .
C92 C 0.53649(11) 0.6933(2) 0.48701(14) 0.0536(8) Uani 1 1 d . . .
H92 H 0.5716 0.7148 0.4986 0.064 Uiso 1 1 calc R . .
C93 C 0.52857(10) 0.6137(2) 0.47149(14) 0.0494(8) Uani 1 1 d . . .
H93 H 0.5583 0.5795 0.4736 0.059 Uiso 1 1 calc R . .
C94 C 0.47722(9) 0.58268(17) 0.45265(12) 0.0377(6) Uani 1 1 d . . .
H94 H 0.4719 0.5273 0.4416 0.045 Uiso 1 1 calc R . .
C95 C 0.07562(9) 0.63792(16) 0.04734(11) 0.0304(6) Uani 1 1 d . . .
C96 C 0.06628(11) 0.71838(18) 0.03150(14) 0.0473(7) Uani 1 1 d . . .
H96 H 0.0954 0.7532 0.0320 0.057 Uiso 1 1 calc R . .
C97 C 0.01450(12) 0.7483(2) 0.01485(17) 0.0641(9) Uani 1 1 d . . .
H97 H 0.0084 0.8039 0.0051 0.077 Uiso 1 1 calc R . .
C98 C -0.02780(12) 0.6983(2) 0.01246(15) 0.0595(9) Uani 1 1 d . . .
H98 H -0.0631 0.7191 0.0011 0.071 Uiso 1 1 calc R . .
C99 C -0.01912(10) 0.6183(2) 0.02650(13) 0.0482(8) Uani 1 1 d . . .
H99 H -0.0485 0.5833 0.0242 0.058 Uiso 1 1 calc R . .
C100 C 0.03244(9) 0.58819(18) 0.04406(12) 0.0381(7) Uani 1 1 d . . .
H100 H 0.0382 0.5326 0.0540 0.046 Uiso 1 1 calc R . .
N1 N 0.20727(7) 0.55623(12) 0.03426(8) 0.0273(5) Uani 1 1 d . . .
H1 H 0.2291 0.5618 0.0744 0.033 Uiso 1 1 calc R . .
N2 N 0.29514(7) 0.47122(13) 0.06189(9) 0.0293(5) Uani 1 1 d . . .
N3 N 0.30117(7) 0.42103(12) 0.18169(9) 0.0297(5) Uani 1 1 d . . .
H3 H 0.2782 0.4294 0.1427 0.036 Uiso 1 1 calc R . .
N4 N 0.21868(7) 0.41459(13) 0.29783(9) 0.0312(5) Uani 1 1 d . . .
N5 N 0.21433(7) 0.45708(13) 0.41878(9) 0.0296(5) Uani 1 1 d . . .
H5 H 0.2351 0.4550 0.3914 0.035 Uiso 1 1 calc R . .
N6 N 0.29965(7) 0.54482(13) 0.44921(9) 0.0286(5) Uani 1 1 d . . .
N7 N 0.29862(7) 0.59965(12) 0.33037(9) 0.0287(5) Uani 1 1 d . . .
H7 H 0.2763 0.5899 0.3548 0.034 Uiso 1 1 calc R . .
N8 N 0.21457(7) 0.60082(12) 0.15854(9) 0.0282(5) Uani 1 1 d . . .
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
_geom_angle_publ_flag
N1 C1 C2 106.43(19) . . ?
N1 C1 C36 119.79(19) . . ?
C2 C1 C36 133.5(2) . . ?
C3 C2 C1 107.17(19) . . ?
C3 C2 C37 124.7(2) . . ?
C1 C2 C37 128.1(2) . . ?
C2 C3 C4 107.27(19) . . ?
C2 C3 C38 126.4(2) . . ?
C4 C3 C38 126.0(2) . . ?
N1 C4 C3 107.09(19) . . ?
N1 C4 C5 114.60(18) . . ?
C3 C4 C5 138.1(2) . . ?
N2 C5 C6 110.33(19) . . ?
N2 C5 C4 114.18(19) . . ?
C6 C5 C4 134.9(2) . . ?
C7 C6 C5 106.16(19) . . ?
C7 C6 C42 127.4(2) . . ?
C5 C6 C42 126.3(2) . . ?
C6 C7 C8 106.6(2) . . ?
C6 C7 C46 125.2(2) . . ?
C8 C7 C46 128.1(2) . . ?
N2 C8 C9 119.3(2) . . ?
N2 C8 C7 108.34(19) . . ?
C9 C8 C7 132.4(2) . . ?
C8 C9 C10 123.2(2) . . ?
C8 C9 C77 118.9(2) . . ?
C10 C9 C77 117.8(2) . . ?
N3 C10 C9 120.6(2) . . ?
N3 C10 C11 105.88(19) . . ?
C9 C10 C11 133.5(2) . . ?
C12 C11 C10 107.7(2) . . ?
C12 C11 C47 124.4(2) . . ?
C10 C11 C47 128.0(2) . . ?
C11 C12 C13 107.1(2) . . ?
C11 C12 C48 127.8(2) . . ?
C13 C12 C48 124.8(2) . . ?
N3 C13 C12 107.93(19) . . ?
N3 C13 C14 121.8(2) . . ?
C12 C13 C14 130.2(2) . . ?
N4 C14 C13 121.4(2) . . ?
N4 C14 C15 111.3(2) . . ?
C13 C14 C15 127.3(2) . . ?
C16 C15 C14 105.99(19) . . ?
C16 C15 C52 127.4(2) . . ?
C14 C15 C52 126.3(2) . . ?
C15 C16 C17 107.1(2) . . ?
C15 C16 C56 124.8(2) . . ?
C17 C16 C56 128.1(2) . . ?
C18 C17 N4 121.7(2) . . ?
C18 C17 C16 130.1(2) . . ?
N4 C17 C16 108.22(19) . . ?
C17 C18 C19 124.0(2) . . ?
C17 C18 C83 119.6(2) . . ?
C19 C18 C83 116.3(2) . . ?
N5 C19 C20 106.51(19) . . ?
N5 C19 C18 119.3(2) . . ?
C20 C19 C18 133.9(2) . . ?
C19 C20 C21 107.2(2) . . ?
C19 C20 C57 128.8(2) . . ?
C21 C20 C57 123.9(2) . . ?
C22 C21 C20 107.1(2) . . ?
C22 C21 C58 129.5(2) . . ?
C20 C21 C58 123.1(2) . . ?
N5 C22 C21 107.3(2) . . ?
N5 C22 C23 113.39(19) . . ?
C21 C22 C23 138.6(2) . . ?
N6 C23 C24 110.4(2) . . ?
N6 C23 C22 114.22(18) . . ?
C24 C23 C22 135.2(2) . . ?
C25 C24 C23 106.28(19) . . ?
C25 C24 C62 127.3(2) . . ?
C23 C24 C62 126.3(2) . . ?
C24 C25 C26 106.64(19) . . ?
C24 C25 C66 126.2(2) . . ?
C26 C25 C66 127.2(2) . . ?
N6 C26 C27 119.38(19) . . ?
N6 C26 C25 108.16(19) . . ?
C27 C26 C25 132.4(2) . . ?
C26 C27 C28 123.6(2) . . ?
C26 C27 C89 120.13(19) . . ?
C28 C27 C89 116.25(19) . . ?
N7 C28 C29 106.77(18) . . ?
N7 C28 C27 121.13(19) . . ?
C29 C28 C27 132.1(2) . . ?
C30 C29 C28 107.32(19) . . ?
C30 C29 C67 124.3(2) . . ?
C28 C29 C67 128.3(2) . . ?
C29 C30 C31 107.48(19) . . ?
C29 C30 C68 125.7(2) . . ?
C31 C30 C68 126.8(2) . . ?
N7 C31 C30 107.33(19) . . ?
N7 C31 C32 122.11(19) . . ?
C30 C31 C32 130.4(2) . . ?
N8 C32 C31 121.40(19) . . ?
N8 C32 C33 110.95(19) . . ?
C31 C32 C33 127.48(19) . . ?
C34 C33 C32 106.36(19) . . ?
C34 C33 C72 126.0(2) . . ?
C32 C33 C72 127.6(2) . . ?
C33 C34 C35 106.62(19) . . ?
C33 C34 C76 125.4(2) . . ?
C35 C34 C76 128.0(2) . . ?
N8 C35 C36 121.89(19) . . ?
N8 C35 C34 108.77(18) . . ?
C36 C35 C34 129.3(2) . . ?
C35 C36 C1 123.5(2) . . ?
C35 C36 C95 118.56(19) . . ?
C1 C36 C95 117.92(19) . . ?
C3 C38 C39 113.6(2) . . ?
C41 C39 C40 111.0(3) . . ?
C41 C39 C38 111.5(2) . . ?
C40 C39 C38 111.1(2) . . ?
C6 C42 C43 115.0(2) . . ?
C45 C43 C42 111.5(2) . . ?
C45 C43 C44 110.7(2) . . ?
C42 C43 C44 110.1(2) . . ?
C12 C48 C49 112.4(2) . . ?
C51 C49 C50 111.4(2) . . ?
C51 C49 C48 111.1(2) . . ?
C50 C49 C48 111.4(2) . . ?
C15 C52 C53 112.93(19) . . ?
C55 C53 C54 110.4(2) . . ?
C55 C53 C52 111.1(2) . . ?
C54 C53 C52 110.8(2) . . ?
C21 C58 C59 114.0(2) . . ?
C60 C59 C61 110.1(2) . . ?
C60 C59 C58 111.6(2) . . ?
C61 C59 C58 110.2(2) . . ?
C24 C62 C63 115.1(2) . . ?
C65 C63 C64 111.2(3) . . ?
C65 C63 C62 111.7(2) . . ?
C64 C63 C62 109.7(2) . . ?
C30 C68 C69 115.1(2) . . ?
C71 C69 C70 110.6(2) . . ?
C71 C69 C68 112.2(2) . . ?
C70 C69 C68 109.4(2) . . ?
C33 C72 C73 114.7(2) . . ?
C75 C73 C74 110.4(2) . . ?
C75 C73 C72 111.3(2) . . ?
C74 C73 C72 110.4(2) . . ?
C82 C77 C78 118.3(2) . . ?
C82 C77 C9 119.4(2) . . ?
C78 C77 C9 122.3(3) . . ?
C77 C78 C79 120.3(3) . . ?
C80 C79 C78 120.5(3) . . ?
C81 C80 C79 119.8(3) . . ?
C80 C81 C82 119.9(3) . . ?
C77 C82 C81 121.1(3) . . ?
C88 C83 C84 118.3(3) . . ?
C88 C83 C18 120.2(2) . . ?
C84 C83 C18 121.5(3) . . ?
C85 C84 C83 120.0(3) . . ?
C86 C85 C84 120.8(3) . . ?
C85 C86 C87 120.2(3) . . ?
C86 C87 C88 119.6(3) . . ?
C87 C88 C83 121.2(3) . . ?
C94 C89 C90 118.8(2) . . ?
C94 C89 C27 122.0(2) . . ?
C90 C89 C27 119.1(2) . . ?
C89 C90 C91 120.6(3) . . ?
C92 C91 C90 119.9(3) . . ?
C93 C92 C91 120.0(3) . . ?
C92 C93 C94 120.1(3) . . ?
C89 C94 C93 120.6(3) . . ?
C100 C95 C96 118.6(2) . . ?
C100 C95 C36 122.6(2) . . ?
C96 C95 C36 118.8(2) . . ?
C95 C96 C97 120.2(3) . . ?
C98 C97 C96 120.4(3) . . ?
C97 C98 C99 119.9(3) . . ?
C98 C99 C100 120.1(3) . . ?
C95 C100 C99 120.9(3) . . ?
C4 N1 C1 112.01(18) . . ?
C5 N2 C8 108.47(18) . . ?
C13 N3 C10 111.41(18) . . ?
C14 N4 C17 107.38(18) . . ?
C22 N5 C19 111.87(18) . . ?
C23 N6 C26 108.49(18) . . ?
C31 N7 C28 111.07(18) . . ?
C32 N8 C35 107.26(18) . . ?
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
C1 N1 1.360(3) . ?
C1 C2 1.423(3) . ?
C1 C36 1.430(3) . ?
C2 C3 1.403(3) . ?
C2 C37 1.508(3) . ?
C3 C4 1.416(3) . ?
C3 C38 1.510(3) . ?
C4 N1 1.347(3) . ?
C4 C5 1.462(3) . ?
C5 N2 1.330(3) . ?
C5 C6 1.445(3) . ?
C6 C7 1.382(3) . ?
C6 C42 1.510(3) . ?
C7 C8 1.449(3) . ?
C7 C46 1.501(3) . ?
C8 N2 1.380(3) . ?
C8 C9 1.407(3) . ?
C9 C10 1.425(3) . ?
C9 C77 1.492(3) . ?
C10 N3 1.378(3) . ?
C10 C11 1.437(3) . ?
C11 C12 1.392(3) . ?
C11 C47 1.511(3) . ?
C12 C13 1.423(3) . ?
C12 C48 1.499(3) . ?
C13 N3 1.341(3) . ?
C13 C14 1.454(3) . ?
C14 N4 1.320(3) . ?
C14 C15 1.470(3) . ?
C15 C16 1.356(3) . ?
C15 C52 1.502(3) . ?
C16 C17 1.469(3) . ?
C16 C56 1.509(3) . ?
C17 C18 1.384(3) . ?
C17 N4 1.399(3) . ?
C18 C19 1.441(3) . ?
C18 C83 1.492(3) . ?
C19 N5 1.358(3) . ?
C19 C20 1.414(3) . ?
C20 C21 1.414(3) . ?
C20 C57 1.502(3) . ?
C21 C22 1.403(3) . ?
C21 C58 1.503(3) . ?
C22 N5 1.352(3) . ?
C22 C23 1.464(3) . ?
C23 N6 1.323(3) . ?
C23 C24 1.461(3) . ?
C24 C25 1.369(3) . ?
C24 C62 1.503(3) . ?
C25 C26 1.465(3) . ?
C25 C66 1.506(3) . ?
C26 N6 1.384(3) . ?
C26 C27 1.387(3) . ?
C27 C28 1.442(3) . ?
C27 C89 1.497(3) . ?
C28 N7 1.374(3) . ?
C28 C29 1.416(3) . ?
C29 C30 1.403(3) . ?
C29 C67 1.502(3) . ?
C30 C31 1.413(3) . ?
C30 C68 1.501(3) . ?
C31 N7 1.355(3) . ?
C31 C32 1.455(3) . ?
C32 N8 1.328(3) . ?
C32 C33 1.457(3) . ?
C33 C34 1.370(3) . ?
C33 C72 1.503(3) . ?
C34 C35 1.453(3) . ?
C34 C76 1.499(3) . ?
C35 N8 1.399(3) . ?
C35 C36 1.404(3) . ?
C36 C95 1.492(3) . ?
C38 C39 1.526(4) . ?
C39 C41 1.517(4) . ?
C39 C40 1.522(4) . ?
C42 C43 1.528(4) . ?
C43 C45 1.514(4) . ?
C43 C44 1.530(3) . ?
C48 C49 1.537(4) . ?
C49 C51 1.516(4) . ?
C49 C50 1.523(4) . ?
C52 C53 1.535(4) . ?
C53 C55 1.511(4) . ?
C53 C54 1.523(4) . ?
C58 C59 1.542(4) . ?
C59 C60 1.498(4) . ?
C59 C61 1.525(4) . ?
C62 C63 1.525(4) . ?
C63 C65 1.510(4) . ?
C63 C64 1.520(4) . ?
C68 C69 1.528(3) . ?
C69 C71 1.513(4) . ?
C69 C70 1.526(3) . ?
C72 C73 1.530(3) . ?
C73 C75 1.516(4) . ?
C73 C74 1.521(3) . ?
C77 C82 1.373(4) . ?
C77 C78 1.382(4) . ?
C78 C79 1.387(4) . ?
C79 C80 1.364(5) . ?
C80 C81 1.363(5) . ?
C81 C82 1.389(4) . ?
C83 C88 1.381(4) . ?
C83 C84 1.382(4) . ?
C84 C85 1.382(4) . ?
C85 C86 1.360(5) . ?
C86 C87 1.364(5) . ?
C87 C88 1.380(4) . ?
C89 C94 1.378(3) . ?
C89 C90 1.381(4) . ?
C90 C91 1.384(4) . ?
C91 C92 1.379(4) . ?
C92 C93 1.365(4) . ?
C93 C94 1.387(4) . ?
C95 C100 1.381(3) . ?
C95 C96 1.384(4) . ?
C96 C97 1.390(4) . ?
C97 C98 1.369(4) . ?
C98 C99 1.369(4) . ?
C99 C100 1.386(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658933
