#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/50/4025005.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_4025005
loop_
_publ_author_name
'Jarugu Narasimha Moorthy'
'Palani Natarajan'
'Paloth Venugopalan'
_publ_contact_author_address
;Departmet of chemistry
Indian Institute of Technology - Kanpur
Kanpur - 208 016
INDIA
;
_publ_contact_author_email       moorthy@iitk.ac.in
_publ_contact_author_fax         +915122597436
_publ_contact_author_name        'Prof. J. N. Moorthy'
_publ_contact_author_phone       +915122597498
_publ_section_title
;
Abundant Lattice Inclusion Phenomenon with Sterically Hindered and
Inherently Shape-Selective Tetraarylpyrenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8566
_journal_page_last               8577
_journal_paper_doi               10.1021/jo901465f
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C52 H50 O4, C9 H7 N, C6 H5, C3 H2 N'
_chemical_formula_sum            'C70 H64 N2 O4'
_chemical_formula_weight         997.23
_chemical_name_common            tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
_chemical_name_systematic
;
 tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.600(2)
_cell_length_b                   9.8101(12)
_cell_length_c                   28.475(4)
_cell_measurement_reflns_used    3985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.10
_cell_measurement_theta_min      2.20
_cell_volume                     5475.0(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27102
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'big needles'
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.0(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         7465
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0528
_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)+(0.0643P)²+0.7965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                6070
_reflns_number_total             7465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901465f_si_001_25.cif
_cod_data_source_block           H2.G22
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C70 H64 N2 O4 '
_cod_database_code               4025005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, 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
O1 O 0.24101(13) 0.4387(3) 1.20002(10) 0.0574(7) Uani 1 1 d . . .
O2 O 0.68184(12) 1.2414(3) 1.07137(11) 0.0573(8) Uani 1 1 d . . .
O3 O 0.33548(13) 1.5443(2) 0.76070(10) 0.0483(7) Uani 1 1 d . . .
O4 O -0.10991(11) 0.8275(2) 0.91195(10) 0.0464(6) Uani 1 1 d . . .
N1 N 0.38594(18) 0.1803(5) 0.23037(14) 0.0693(11) Uani 1 1 d . . .
N2 N 0.05630(19) 0.3035(4) 0.26739(15) 0.0659(10) Uani 1 1 d . . .
C1 C 0.34325(15) 0.8149(3) 1.06757(12) 0.0297(7) Uani 1 1 d . . .
C2 C 0.40730(15) 0.8773(3) 1.07191(12) 0.0297(7) Uani 1 1 d . . .
H2 H 0.4366 0.8490 1.0966 0.036 Uiso 1 1 calc R . .
C3 C 0.42948(14) 0.9777(3) 1.04185(12) 0.0287(7) Uani 1 1 d . . .
C4 C 0.40510(15) 1.1300(3) 0.97357(12) 0.0290(7) Uani 1 1 d . . .
H4 H 0.4479 1.1742 0.9775 0.035 Uiso 1 1 calc R . .
C5 C 0.36362(15) 1.1709(3) 0.93880(12) 0.0298(7) Uani 1 1 d . . .
H5 H 0.3783 1.2416 0.9183 0.036 Uiso 1 1 calc R . .
C6 C 0.25357(15) 1.1547(3) 0.89609(11) 0.0266(7) Uani 1 1 d . . .
C7 C 0.18830(15) 1.0984(3) 0.89359(12) 0.0310(7) Uani 1 1 d . . .
H7 H 0.1579 1.1313 0.8702 0.037 Uiso 1 1 calc R . .
C8 C 0.16563(15) 0.9968(3) 0.92359(11) 0.0272(7) Uani 1 1 d . . .
C9 C 0.19159(16) 0.8396(3) 0.98978(12) 0.0324(7) Uani 1 1 d . . .
H9 H 0.1480 0.7983 0.9866 0.039 Uiso 1 1 calc R . .
C10 C 0.23355(15) 0.7960(3) 1.02380(12) 0.0321(7) Uani 1 1 d . . .
H10 H 0.2191 0.7243 1.0439 0.039 Uiso 1 1 calc R . .
C11 C 0.30014(15) 0.8556(3) 1.03053(12) 0.0281(7) Uani 1 1 d . . .
C12 C 0.38680(15) 1.0211(3) 1.00514(12) 0.0296(7) Uani 1 1 d . . .
C13 C 0.29763(15) 1.1105(3) 0.93176(12) 0.0281(7) Uani 1 1 d . . .
C14 C 0.21039(14) 0.9463(3) 0.95805(12) 0.0261(7) Uani 1 1 d . . .
C15 C 0.27687(15) 1.0043(3) 0.96253(11) 0.0275(7) Uani 1 1 d . . .
C16 C 0.32141(14) 0.9592(3) 0.99911(11) 0.0245(7) Uani 1 1 d . . .
C17 C 0.32464(16) 0.5730(3) 1.09289(12) 0.0364(8) Uani 1 1 d . . .
C18 C 0.29873(18) 0.4782(3) 1.12510(13) 0.0410(9) Uani 1 1 d . . .
H18 H 0.3017 0.3834 1.1186 0.049 Uiso 1 1 calc R . .
C19 C 0.26887(17) 0.5227(4) 1.16623(13) 0.0404(9) Uani 1 1 d . . .
C20 C 0.26634(17) 0.6596(4) 1.17666(14) 0.0413(8) Uani 1 1 d . . .
H20 H 0.2472 0.6889 1.2056 0.050 Uiso 1 1 calc R . .
C21 C 0.29157(16) 0.7550(3) 1.14522(13) 0.0391(8) Uani 1 1 d . . .
C22 C 0.2876(2) 0.9056(4) 1.15751(16) 0.0566(11) Uani 1 1 d . . .
H22A H 0.2647 0.9165 1.1879 0.085 Uiso 1 1 calc R . .
H22B H 0.2616 0.9538 1.1332 0.085 Uiso 1 1 calc R . .
H22C H 0.3337 0.9435 1.1594 0.085 Uiso 1 1 calc R . .
C23 C 0.3586(2) 0.5274(4) 1.04811(14) 0.0532(10) Uani 1 1 d . . .
H23A H 0.3294 0.5498 1.0213 0.080 Uiso 1 1 calc R . .
H23B H 0.3661 0.4286 1.0492 0.080 Uiso 1 1 calc R . .
H23C H 0.4026 0.5740 1.0447 0.080 Uiso 1 1 calc R . .
C24 C 0.2311(2) 0.3001(5) 1.18860(18) 0.0723(14) Uani 1 1 d . . .
H24A H 0.2030 0.2933 1.1602 0.108 Uiso 1 1 calc R . .
H24B H 0.2080 0.2541 1.2147 0.108 Uiso 1 1 calc R . .
H24C H 0.2754 0.2568 1.1830 0.108 Uiso 1 1 calc R . .
C25 C 0.49784(15) 1.0426(3) 1.04965(12) 0.0304(7) Uani 1 1 d . . .
C26 C 0.55279(15) 1.0104(3) 1.02021(12) 0.0318(7) Uani 1 1 d . . .
C27 C 0.61575(16) 1.0742(3) 1.02776(13) 0.0357(8) Uani 1 1 d . . .
H27 H 0.6535 1.0525 1.0082 0.043 Uiso 1 1 calc R . .
C28 C 0.62321(17) 1.1686(3) 1.06351(14) 0.0384(8) Uani 1 1 d . . .
C29 C 0.56959(17) 1.1970(3) 1.09323(13) 0.0392(8) Uani 1 1 d . . .
H29 H 0.5758 1.2592 1.1185 0.047 Uiso 1 1 calc R . .
C30 C 0.50634(16) 1.1352(3) 1.08650(12) 0.0347(8) Uani 1 1 d . . .
C31 C 0.44800(19) 1.1724(4) 1.11862(14) 0.0469(9) Uani 1 1 d . . .
H31A H 0.4593 1.2561 1.1357 0.070 Uiso 1 1 calc R . .
H31B H 0.4402 1.0983 1.1410 0.070 Uiso 1 1 calc R . .
H31C H 0.4066 1.1871 1.0999 0.070 Uiso 1 1 calc R . .
C32 C 0.54471(18) 0.9128(3) 0.98012(14) 0.0409(9) Uani 1 1 d . . .
H32A H 0.5882 0.9039 0.9635 0.061 Uiso 1 1 calc R . .
H32B H 0.5099 0.9472 0.9585 0.061 Uiso 1 1 calc R . .
H32C H 0.5307 0.8235 0.9922 0.061 Uiso 1 1 calc R . .
C33 C 0.7302(2) 1.2396(5) 1.03743(18) 0.0651(12) Uani 1 1 d . . .
H33A H 0.7473 1.1464 1.0335 0.098 Uiso 1 1 calc R . .
H33B H 0.7679 1.2998 1.0464 0.098 Uiso 1 1 calc R . .
H33C H 0.7104 1.2713 1.0078 0.098 Uiso 1 1 calc R . .
C34 C 0.27592(15) 1.2566(3) 0.86014(12) 0.0284(7) Uani 1 1 d . . .
C35 C 0.30696(16) 1.2119(3) 0.81877(12) 0.0319(7) Uani 1 1 d . . .
C36 C 0.32815(15) 1.3070(3) 0.78514(12) 0.0334(7) Uani 1 1 d . . .
H36 H 0.3500 1.2767 0.7572 0.040 Uiso 1 1 calc R . .
C37 C 0.31755(16) 1.4433(3) 0.79225(13) 0.0349(8) Uani 1 1 d . . .
C38 C 0.28629(17) 1.4892(3) 0.83307(13) 0.0375(8) Uani 1 1 d . . .
H38 H 0.2787 1.5839 0.8376 0.045 Uiso 1 1 calc R . .
C39 C 0.26615(16) 1.3969(3) 0.86717(12) 0.0332(7) Uani 1 1 d . . .
C40 C 0.2341(2) 1.4474(3) 0.91217(14) 0.0463(9) Uani 1 1 d . . .
H40A H 0.2401 1.5463 0.9146 0.069 Uiso 1 1 calc R . .
H40B H 0.2560 1.4028 0.9390 0.069 Uiso 1 1 calc R . .
H40C H 0.1853 1.4257 0.9121 0.069 Uiso 1 1 calc R . .
C41 C 0.3194(2) 1.0625(3) 0.81047(14) 0.0492(10) Uani 1 1 d . . .
H41A H 0.3609 1.0344 0.8270 0.074 Uiso 1 1 calc R . .
H41B H 0.3249 1.0460 0.7767 0.074 Uiso 1 1 calc R . .
H41C H 0.2805 1.0099 0.8222 0.074 Uiso 1 1 calc R . .
C42 C 0.38040(19) 1.5064(4) 0.72401(14) 0.0477(9) Uani 1 1 d . . .
H42A H 0.4211 1.4630 0.7374 0.072 Uiso 1 1 calc R . .
H42B H 0.3939 1.5878 0.7063 0.072 Uiso 1 1 calc R . .
H42C H 0.3573 1.4422 0.7029 0.072 Uiso 1 1 calc R . .
C43 C 0.09367(15) 0.9464(3) 0.91968(11) 0.0279(7) Uani 1 1 d . . .
C44 C 0.07633(16) 0.8400(3) 0.88969(12) 0.0307(7) Uani 1 1 d . . .
C45 C 0.00781(16) 0.7994(3) 0.88576(13) 0.0331(7) Uani 1 1 d . . .
H45 H -0.0043 0.7281 0.8648 0.040 Uiso 1 1 calc R . .
C46 C -0.04166(16) 0.8620(3) 0.91204(13) 0.0344(8) Uani 1 1 d . . .
C47 C -0.02470(16) 0.9665(3) 0.94228(13) 0.0348(8) Uani 1 1 d . . .
H47 H -0.0594 1.0097 0.9602 0.042 Uiso 1 1 calc R . .
C48 C 0.04264(15) 1.0092(3) 0.94679(12) 0.0313(7) Uani 1 1 d . . .
C49 C 0.05981(18) 1.1210(4) 0.98003(14) 0.0426(9) Uani 1 1 d . . .
H49A H 0.0723 1.2029 0.9623 0.064 Uiso 1 1 calc R . .
H49B H 0.0983 1.0931 0.9998 0.064 Uiso 1 1 calc R . .
H49C H 0.0202 1.1408 0.9999 0.064 Uiso 1 1 calc R . .
C50 C 0.13119(19) 0.7664(4) 0.86318(14) 0.0438(9) Uani 1 1 d . . .
H50A H 0.1599 0.8327 0.8467 0.066 Uiso 1 1 calc R . .
H50B H 0.1103 0.7043 0.8404 0.066 Uiso 1 1 calc R . .
H50C H 0.1593 0.7140 0.8852 0.066 Uiso 1 1 calc R . .
C51 C -0.12908(19) 0.7124(4) 0.88465(16) 0.0525(10) Uani 1 1 d . . .
H51A H -0.1182 0.7293 0.8516 0.079 Uiso 1 1 calc R . .
H51B H -0.1782 0.6966 0.8879 0.079 Uiso 1 1 calc R . .
H51C H -0.1041 0.6320 0.8956 0.079 Uiso 1 1 calc R . .
C52 C 0.31974(15) 0.7120(3) 1.10261(11) 0.0294(7) Uani 1 1 d . . .
C61 C 0.4848(2) 0.6631(5) 0.32371(18) 0.0618(12) Uani 1 1 d . . .
H61 H 0.5165 0.5927 0.3306 0.074 Uiso 1 1 calc R . .
C62 C 0.4922(2) 0.7885(5) 0.34367(19) 0.0686(13) Uani 1 1 d . . .
H62 H 0.5295 0.8046 0.3642 0.082 Uiso 1 1 calc R . .
C63 C 0.4476(2) 0.8906(5) 0.33490(19) 0.0674(13) Uani 1 1 d . . .
H63 H 0.4532 0.9768 0.3496 0.081 Uiso 1 1 calc R . .
C64 C 0.3948(2) 0.8691(5) 0.30497(18) 0.0647(13) Uani 1 1 d . . .
H64 H 0.3639 0.9410 0.2982 0.078 Uiso 1 1 calc R . .
C65 C 0.3860(2) 0.7427(6) 0.28437(16) 0.0661(14) Uani 1 1 d . . .
H65 H 0.3486 0.7272 0.2638 0.079 Uiso 1 1 calc R . .
C66 C 0.4320(3) 0.6384(5) 0.29384(16) 0.0623(13) Uani 1 1 d . . .
C67 C 0.4361(3) 0.4635(10) 0.2748(2) 0.141(4) Uani 1 1 d . . .
H67 H 0.4702 0.3960 0.2791 0.169 Uiso 1 1 calc R . .
C68 C 0.3911(4) 0.4600(12) 0.2583(2) 0.166(5) Uani 1 1 d . . .
H68 H 0.3572 0.5276 0.2529 0.199 Uiso 1 1 calc R . .
C69 C 0.3953(3) 0.2882(6) 0.24247(18) 0.0727(14) Uani 1 1 d . . .
C70 C 0.09004(19) 0.7291(4) 0.12291(15) 0.0518(10) Uani 1 1 d . . .
H70 H 0.1262 0.6696 0.1143 0.062 Uiso 1 1 calc R . .
C71 C 0.0781(2) 0.8449(5) 0.09693(16) 0.0586(11) Uani 1 1 d . . .
H71 H 0.1061 0.8656 0.0706 0.070 Uiso 1 1 calc R . .
C72 C 0.0254(2) 0.9309(4) 0.10922(15) 0.0542(10) Uani 1 1 d . . .
H72 H 0.0171 1.0109 0.0913 0.065 Uiso 1 1 calc R . .
C73 C -0.01517(19) 0.9012(4) 0.14725(14) 0.0470(9) Uani 1 1 d . . .
H73 H -0.0514 0.9608 0.1555 0.056 Uiso 1 1 calc R . .
C74 C -0.00357(18) 0.7861(4) 0.17326(13) 0.0438(9) Uani 1 1 d . . .
H74 H -0.0319 0.7658 0.1994 0.053 Uiso 1 1 calc R . .
C75 C 0.05005(17) 0.6983(4) 0.16137(14) 0.0421(9) Uani 1 1 d . . .
C76 C 0.06494(19) 0.5728(4) 0.18836(15) 0.0503(10) Uani 1 1 d . . .
H76 H 0.1061 0.5263 0.1811 0.060 Uiso 1 1 calc R . .
C77 C 0.0269(2) 0.5204(5) 0.22108(17) 0.0610(11) Uani 1 1 d . . .
H77 H -0.0148 0.5642 0.2288 0.073 Uiso 1 1 calc R . .
C78 C 0.0456(2) 0.3988(5) 0.24596(17) 0.0594(11) 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'
O O 0.0106 0.0060 '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
C19 O1 C24 118.0(3) . . ?
C33 O2 C28 117.6(4) . . ?
C37 O3 C42 116.7(3) . . ?
C46 O4 C51 116.9(3) . . ?
C2 C1 C11 118.6(3) . . ?
C2 C1 C52 120.8(3) . . ?
C11 C1 C52 120.5(3) . . ?
C3 C2 C1 122.7(3) . . ?
C2 C3 C12 119.5(3) . . ?
C2 C3 C25 119.6(3) . . ?
C12 C3 C25 120.9(3) . . ?
C5 C4 C12 122.1(3) . . ?
C4 C5 C13 121.6(3) . . ?
C7 C6 C13 118.6(3) . . ?
C7 C6 C34 119.9(3) . . ?
C13 C6 C34 121.5(3) . . ?
C8 C7 C6 123.2(3) . . ?
C7 C8 C14 118.9(3) . . ?
C7 C8 C43 119.6(3) . . ?
C14 C8 C43 121.5(3) . . ?
C10 C9 C14 122.1(3) . . ?
C9 C10 C11 121.4(3) . . ?
C1 C11 C16 120.0(3) . . ?
C1 C11 C10 121.8(3) . . ?
C16 C11 C10 118.2(3) . . ?
C3 C12 C16 119.7(3) . . ?
C3 C12 C4 122.7(3) . . ?
C16 C12 C4 117.6(3) . . ?
C6 C13 C15 119.8(3) . . ?
C6 C13 C5 121.9(3) . . ?
C15 C13 C5 118.3(3) . . ?
C8 C14 C15 119.5(3) . . ?
C8 C14 C9 122.5(3) . . ?
C15 C14 C9 118.0(3) . . ?
C13 C15 C14 119.9(3) . . ?
C13 C15 C16 120.1(3) . . ?
C14 C15 C16 120.0(3) . . ?
C11 C16 C12 119.5(3) . . ?
C11 C16 C15 120.1(3) . . ?
C12 C16 C15 120.3(3) . . ?
C52 C17 C18 119.6(3) . . ?
C52 C17 C23 119.3(3) . . ?
C18 C17 C23 121.1(3) . . ?
C19 C18 C17 119.9(3) . . ?
C20 C19 O1 114.7(3) . . ?
C20 C19 C18 120.5(3) . . ?
O1 C19 C18 124.8(3) . . ?
C19 C20 C21 120.4(4) . . ?
C20 C21 C52 119.8(3) . . ?
C20 C21 C22 119.3(3) . . ?
C52 C21 C22 120.9(3) . . ?
C30 C25 C26 120.3(3) . . ?
C30 C25 C3 119.6(3) . . ?
C26 C25 C3 120.2(3) . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 C32 119.7(3) . . ?
C25 C26 C32 121.3(3) . . ?
C28 C27 C26 120.3(3) . . ?
O2 C28 C29 115.7(3) . . ?
O2 C28 C27 123.9(3) . . ?
C29 C28 C27 120.5(3) . . ?
C28 C29 C30 120.4(3) . . ?
C29 C30 C25 119.5(3) . . ?
C29 C30 C31 119.1(3) . . ?
C25 C30 C31 121.5(3) . . ?
C35 C34 C39 119.2(3) . . ?
C35 C34 C6 119.7(3) . . ?
C39 C34 C6 121.2(3) . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 C41 120.6(3) . . ?
C36 C35 C41 119.6(3) . . ?
C37 C36 C35 120.3(3) . . ?
C36 C37 O3 124.4(3) . . ?
C36 C37 C38 120.5(3) . . ?
O3 C37 C38 115.1(3) . . ?
C39 C38 C37 120.1(3) . . ?
C38 C39 C34 120.1(3) . . ?
C38 C39 C40 120.0(3) . . ?
C34 C39 C40 119.9(3) . . ?
C44 C43 C48 119.5(3) . . ?
C44 C43 C8 121.6(3) . . ?
C48 C43 C8 118.9(3) . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 C50 119.7(3) . . ?
C45 C44 C50 120.6(3) . . ?
C46 C45 C44 120.4(3) . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 O4 125.1(3) . . ?
C47 C46 O4 114.7(3) . . ?
C46 C47 C48 120.7(3) . . ?
C47 C48 C43 119.5(3) . . ?
C47 C48 C49 119.7(3) . . ?
C43 C48 C49 120.8(3) . . ?
C17 C52 C21 119.6(3) . . ?
C17 C52 C1 120.5(3) . . ?
C21 C52 C1 119.9(3) . . ?
C66 C61 C62 120.1(4) . . ?
C63 C62 C61 121.5(5) . . ?
C62 C63 C64 119.6(5) . . ?
C63 C64 C65 120.1(4) . . ?
C64 C65 C66 119.8(4) . . ?
C61 C66 C65 118.9(4) . . ?
C61 C66 C67 108.8(5) . . ?
C65 C66 C67 132.2(5) . . ?
C68 C67 C66 97.8(10) . . ?
C67 C68 C69 96.5(9) . . ?
N1 C69 C68 167.6(6) . . ?
C71 C70 C75 120.7(4) . . ?
C70 C71 C72 119.7(4) . . ?
C73 C72 C71 120.3(4) . . ?
C74 C73 C72 120.3(4) . . ?
C73 C74 C75 120.1(4) . . ?
C70 C75 C74 118.9(4) . . ?
C70 C75 C76 118.8(3) . . ?
C74 C75 C76 122.3(3) . . ?
C77 C76 C75 126.1(4) . . ?
C76 C77 C78 122.5(4) . . ?
N2 C78 C77 175.2(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C19 1.379(4) . ?
O1 C24 1.411(5) . ?
O2 C33 1.354(5) . ?
O2 C28 1.372(4) . ?
O3 C37 1.382(4) . ?
O3 C42 1.416(4) . ?
O4 C46 1.380(4) . ?
O4 C51 1.422(4) . ?
N1 C69 1.128(6) . ?
N2 C78 1.136(5) . ?
C1 C2 1.402(4) . ?
C1 C11 1.409(4) . ?
C1 C52 1.492(4) . ?
C2 C3 1.376(4) . ?
C3 C12 1.405(4) . ?
C3 C25 1.500(4) . ?
C4 C5 1.343(4) . ?
C4 C12 1.441(4) . ?
C5 C13 1.437(4) . ?
C6 C7 1.395(4) . ?
C6 C13 1.402(4) . ?
C6 C34 1.496(4) . ?
C7 C8 1.386(4) . ?
C8 C14 1.406(4) . ?
C8 C43 1.499(4) . ?
C9 C10 1.341(5) . ?
C9 C14 1.431(4) . ?
C10 C11 1.443(4) . ?
C11 C16 1.417(4) . ?
C12 C16 1.428(4) . ?
C13 C15 1.421(4) . ?
C14 C15 1.427(4) . ?
C15 C16 1.429(4) . ?
C17 C52 1.394(5) . ?
C17 C18 1.402(5) . ?
C17 C23 1.507(5) . ?
C18 C19 1.380(5) . ?
C19 C20 1.377(5) . ?
C20 C21 1.386(5) . ?
C21 C52 1.398(5) . ?
C21 C22 1.520(5) . ?
C25 C30 1.398(5) . ?
C25 C26 1.401(4) . ?
C26 C27 1.400(4) . ?
C26 C32 1.498(5) . ?
C27 C28 1.384(5) . ?
C28 C29 1.378(5) . ?
C29 C30 1.393(5) . ?
C30 C31 1.509(5) . ?
C34 C35 1.397(5) . ?
C34 C39 1.404(4) . ?
C35 C36 1.400(5) . ?
C35 C41 1.504(5) . ?
C36 C37 1.369(4) . ?
C37 C38 1.389(5) . ?
C38 C39 1.385(5) . ?
C39 C40 1.511(5) . ?
C43 C44 1.391(4) . ?
C43 C48 1.406(4) . ?
C44 C45 1.405(4) . ?
C44 C50 1.499(5) . ?
C45 C46 1.370(5) . ?
C46 C47 1.379(5) . ?
C47 C48 1.391(4) . ?
C48 C49 1.487(5) . ?
C61 C66 1.361(7) . ?
C61 C62 1.364(6) . ?
C62 C63 1.352(6) . ?
C63 C64 1.357(7) . ?
C64 C65 1.382(7) . ?
C65 C66 1.390(7) . ?
C66 C67 1.802(11) . ?
C67 C68 1.001(8) . ?
C68 C69 1.746(12) . ?
C70 C71 1.376(6) . ?
C70 C75 1.380(6) . ?
C71 C72 1.379(6) . ?
C72 C73 1.375(6) . ?
C73 C74 1.370(5) . ?
C74 C75 1.400(5) . ?
C75 C76 1.480(6) . ?
C76 C77 1.299(6) . ?
C77 C78 1.434(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659069
