#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:16:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178428 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/49/4024982.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_4024982
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_sum            'C72 H86'
_chemical_formula_weight         951.41
_chemical_name_common            tetra(2,4,6-trimethylphenyl)pyrene
_chemical_name_systematic
;
 tetra(2,4,6-trimethylphenyl)pyrene 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.210(2)
_cell_angle_beta                 102.618(2)
_cell_angle_gamma                92.657(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0829(10)
_cell_length_b                   15.8966(14)
_cell_length_c                   15.9811(14)
_cell_measurement_reflns_used    1558
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      2.23
_cell_volume                     2841.0(4)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14778
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick blacks'
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.0942
_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)+(0.1275P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                5138
_reflns_number_total             9816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901465f_si_001_02.cif
_cod_data_source_block           H1.G15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               4024982
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.3457(3) 0.9496(2) 0.4603(2) 0.0308(9) Uani 1 1 d . . .
C2 C -0.0393(3) 0.2371(2) 0.2958(2) 0.0319(9) Uani 1 1 d . . .
C3 C 0.2826(3) 0.8648(2) 0.4287(2) 0.0303(9) Uani 1 1 d . . .
C4 C 0.4591(3) 0.7954(2) 0.4406(3) 0.0331(9) Uani 1 1 d . . .
C5 C -0.0222(3) 0.3823(2) 0.4226(2) 0.0292(8) Uani 1 1 d . . .
C6 C 0.4677(3) 0.9575(2) 0.4837(2) 0.0317(9) Uani 1 1 d . . .
C7 C 0.0386(3) 0.5231(2) 0.4007(2) 0.0316(9) Uani 1 1 d . . .
C8 C 0.1562(3) 0.8519(2) 0.4018(3) 0.0312(9) Uani 1 1 d . . .
C9 C 0.3407(3) 0.7900(2) 0.4198(3) 0.0357(9) Uani 1 1 d . . .
H9 H 0.2984 0.7344 0.3990 0.043 Uiso 1 1 calc R . .
C10 C 0.5158(3) 0.7124(2) 0.4247(3) 0.0341(9) Uani 1 1 d . . .
C11 C 0.3532(3) 1.1097(2) 0.4993(3) 0.0351(9) Uani 1 1 d . . .
H11 H 0.3151 1.1599 0.5045 0.042 Uiso 1 1 calc R . .
C12 C 0.0193(3) 0.3831(2) 0.2833(3) 0.0350(9) Uani 1 1 d . . .
H12 H 0.0232 0.3520 0.2250 0.042 Uiso 1 1 calc R . .
C13 C 0.0038(3) 0.4760(2) 0.4551(2) 0.0294(8) Uani 1 1 d . . .
C14 C 0.2923(3) 1.0295(2) 0.4677(3) 0.0356(9) Uani 1 1 d . . .
H14 H 0.2132 1.0254 0.4499 0.043 Uiso 1 1 calc R . .
C15 C 0.5242(3) 0.8796(2) 0.4746(2) 0.0326(9) Uani 1 1 d . . .
C16 C 0.0632(3) 0.6175(2) 0.4353(2) 0.0315(9) Uani 1 1 d . . .
H16 H 0.0847 0.6483 0.3990 0.038 Uiso 1 1 calc R . .
C17 C -0.0140(3) 0.3359(2) 0.3347(2) 0.0318(9) Uani 1 1 d . . .
C18 C 0.0889(3) 0.5176(2) 0.2520(2) 0.0340(9) Uani 1 1 d . . .
C19 C 0.5417(3) 0.6752(2) 0.3412(3) 0.0362(9) Uani 1 1 d . . .
C20 C -0.0287(3) 0.8504(3) 0.4373(3) 0.0395(10) Uani 1 1 d . . .
H20 H -0.0724 0.8635 0.4798 0.047 Uiso 1 1 calc R . .
C21 C 0.0475(3) 0.4746(2) 0.3130(2) 0.0325(9) Uani 1 1 d . . .
C22 C -0.0561(3) 0.3375(2) 0.4811(3) 0.0350(9) Uani 1 1 d . . .
H22 H -0.0733 0.2761 0.4603 0.042 Uiso 1 1 calc R . .
C23 C 0.1019(3) 0.8158(2) 0.3102(3) 0.0357(9) Uani 1 1 d . . .
C24 C 0.5991(3) 0.5999(2) 0.3273(3) 0.0387(10) Uani 1 1 d . . .
H24 H 0.6171 0.5758 0.2721 0.046 Uiso 1 1 calc R . .
C25 C 0.5427(3) 0.6715(2) 0.4923(3) 0.0362(9) Uani 1 1 d . . .
C26 C -0.0163(3) 0.7958(3) 0.2842(3) 0.0404(10) Uani 1 1 d . . .
H26 H -0.0517 0.7710 0.2231 0.049 Uiso 1 1 calc R . .
C27 C -0.0833(3) 0.8119(3) 0.3465(3) 0.0410(10) Uani 1 1 d . . .
C28 C 0.2445(3) 0.5595(2) 0.1962(3) 0.0398(10) Uani 1 1 d . . .
H28 H 0.3226 0.5675 0.2007 0.048 Uiso 1 1 calc R . .
C29 C 0.0112(3) 0.5376(2) 0.1849(3) 0.0387(10) Uani 1 1 d . . .
C30 C 0.0499(3) 0.1841(3) 0.3034(3) 0.0378(10) Uani 1 1 d . . .
C31 C 0.5984(3) 0.5958(2) 0.4751(3) 0.0407(10) Uani 1 1 d . . .
H31 H 0.6153 0.5681 0.5193 0.049 Uiso 1 1 calc R . .
C32 C 0.2070(3) 0.5300(2) 0.2589(3) 0.0352(9) Uani 1 1 d . . .
C33 C -0.1503(3) 0.1971(2) 0.2491(3) 0.0364(9) Uani 1 1 d . . .
C34 C -0.1690(4) 0.1061(2) 0.2081(3) 0.0406(10) Uani 1 1 d . . .
H34 H -0.2426 0.0799 0.1762 0.049 Uiso 1 1 calc R . .
C35 C 0.0263(4) 0.0923(3) 0.2615(3) 0.0427(10) Uani 1 1 d . . .
H35 H 0.0853 0.0571 0.2667 0.051 Uiso 1 1 calc R . .
C36 C 0.5101(3) 0.7163(3) 0.2672(3) 0.0449(11) Uani 1 1 d . . .
H36A H 0.5297 0.6804 0.2139 0.067 Uiso 1 1 calc R . .
H36B H 0.5509 0.7747 0.2861 0.067 Uiso 1 1 calc R . .
H36C H 0.4294 0.7202 0.2542 0.067 Uiso 1 1 calc R . .
C37 C 0.0909(3) 0.8699(2) 0.4665(3) 0.0365(9) Uani 1 1 d . . .
C38 C 0.6299(3) 0.5600(3) 0.3946(3) 0.0415(10) Uani 1 1 d . . .
C39 C -0.0816(4) 0.0528(3) 0.2129(3) 0.0450(11) Uani 1 1 d . . .
C40 C 0.1458(3) 0.9101(3) 0.5659(3) 0.0429(10) Uani 1 1 d . . .
H40A H 0.2097 0.8796 0.5822 0.064 Uiso 1 1 calc R . .
H40B H 0.0911 0.9047 0.6000 0.064 Uiso 1 1 calc R . .
H40C H 0.1716 0.9716 0.5787 0.064 Uiso 1 1 calc R . .
C41 C 0.2905(3) 0.5116(3) 0.3341(3) 0.0447(11) Uani 1 1 d . . .
H41A H 0.3670 0.5254 0.3301 0.067 Uiso 1 1 calc R . .
H41B H 0.2779 0.4501 0.3293 0.067 Uiso 1 1 calc R . .
H41C H 0.2801 0.5475 0.3912 0.067 Uiso 1 1 calc R . .
C42 C 0.1688(4) 0.5778(3) 0.1257(3) 0.0445(11) Uani 1 1 d . . .
C43 C 0.0525(4) 0.5670(3) 0.1224(3) 0.0428(10) Uani 1 1 d . . .
H43 H 0.0007 0.5799 0.0768 0.051 Uiso 1 1 calc R . .
C44 C -0.2103(3) 0.7896(3) 0.3164(3) 0.0541(12) Uani 1 1 d . . .
H44A H -0.2347 0.7520 0.3479 0.081 Uiso 1 1 calc R . .
H44B H -0.2320 0.7593 0.2526 0.081 Uiso 1 1 calc R . .
H44C H -0.2459 0.8432 0.3295 0.081 Uiso 1 1 calc R . .
C45 C -0.1147(4) 0.5298(3) 0.1815(3) 0.0524(12) Uani 1 1 d . . .
H45A H -0.1420 0.4690 0.1712 0.079 Uiso 1 1 calc R . .
H45B H -0.1552 0.5493 0.1332 0.079 Uiso 1 1 calc R . .
H45C H -0.1269 0.5660 0.2377 0.079 Uiso 1 1 calc R . .
C46 C 0.5106(4) 0.7072(3) 0.5796(3) 0.0497(11) Uani 1 1 d . . .
H46A H 0.5382 0.6726 0.6183 0.075 Uiso 1 1 calc R . .
H46B H 0.4290 0.7043 0.5689 0.075 Uiso 1 1 calc R . .
H46C H 0.5440 0.7678 0.6082 0.075 Uiso 1 1 calc R . .
C47 C 0.6931(4) 0.4797(3) 0.3794(3) 0.0523(12) Uani 1 1 d . . .
H47A H 0.7212 0.4690 0.4359 0.078 Uiso 1 1 calc R . .
H47B H 0.7561 0.4898 0.3545 0.078 Uiso 1 1 calc R . .
H47C H 0.6423 0.4292 0.3381 0.078 Uiso 1 1 calc R . .
C48 C -0.2477(3) 0.2529(3) 0.2425(3) 0.0516(12) Uani 1 1 d . . .
H48A H -0.3156 0.2162 0.2032 0.077 Uiso 1 1 calc R . .
H48B H -0.2290 0.2990 0.2187 0.077 Uiso 1 1 calc R . .
H48C H -0.2606 0.2788 0.3015 0.077 Uiso 1 1 calc R . .
C49 C 0.2105(4) 0.6087(3) 0.0570(3) 0.0561(12) Uani 1 1 d . . .
H49A H 0.1464 0.6159 0.0131 0.084 Uiso 1 1 calc R . .
H49B H 0.2541 0.5656 0.0273 0.084 Uiso 1 1 calc R . .
H49C H 0.2578 0.6645 0.0863 0.084 Uiso 1 1 calc R . .
C50 C 0.1686(3) 0.2258(3) 0.3556(3) 0.0515(12) Uani 1 1 d . . .
H50A H 0.2190 0.1807 0.3531 0.077 Uiso 1 1 calc R . .
H50B H 0.1684 0.2553 0.4173 0.077 Uiso 1 1 calc R . .
H50C H 0.1944 0.2681 0.3297 0.077 Uiso 1 1 calc R . .
C51 C 0.1690(4) 0.8012(3) 0.2390(3) 0.0477(11) Uani 1 1 d . . .
H51A H 0.2230 0.8524 0.2526 0.072 Uiso 1 1 calc R . .
H51B H 0.1177 0.7915 0.1811 0.072 Uiso 1 1 calc R . .
H51C H 0.2089 0.7502 0.2381 0.072 Uiso 1 1 calc R . .
C52 C -0.1059(5) -0.0459(3) 0.1681(3) 0.0657(14) Uani 1 1 d . . .
H52A H -0.0384 -0.0688 0.1526 0.099 Uiso 1 1 calc R . .
H52B H -0.1663 -0.0587 0.1143 0.099 Uiso 1 1 calc R . .
H52C H -0.1285 -0.0733 0.2087 0.099 Uiso 1 1 calc R . .
C53 C 0.2994(4) 0.3418(3) 0.0358(3) 0.0568(12) Uani 1 1 d . . .
H53A H 0.2815 0.3985 0.0721 0.068 Uiso 1 1 calc R . .
C54 C 0.3487(4) 0.2919(3) 0.1016(3) 0.0615(13) Uani 1 1 d . . .
H54A H 0.3671 0.2350 0.0661 0.074 Uiso 1 1 calc R . .
C55 C 0.2586(5) 0.2721(3) 0.1498(3) 0.0675(14) Uani 1 1 d . . .
H55A H 0.2883 0.2354 0.1864 0.081 Uiso 1 1 calc R . .
H55B H 0.2446 0.3274 0.1900 0.081 Uiso 1 1 calc R . .
C56 C 0.1488(5) 0.2262(3) 0.0862(4) 0.0691(15) Uani 1 1 d . . .
H56A H 0.0930 0.2211 0.1204 0.083 Uiso 1 1 calc R . .
H56B H 0.1600 0.1667 0.0530 0.083 Uiso 1 1 calc R . .
C57 C 0.1031(4) 0.2745(4) 0.0207(4) 0.0674(14) Uani 1 1 d . . .
H57A H 0.0358 0.2392 -0.0228 0.081 Uiso 1 1 calc R . .
H57B H 0.0803 0.3301 0.0532 0.081 Uiso 1 1 calc R . .
C58 C 0.1887(4) 0.2929(3) -0.0283(3) 0.0644(14) Uani 1 1 d . . .
H58A H 0.1573 0.3281 -0.0661 0.077 Uiso 1 1 calc R . .
H58B H 0.2037 0.2373 -0.0673 0.077 Uiso 1 1 calc R . .
C59 C 0.3884(4) 0.3634(3) -0.0128(3) 0.0647(14) Uani 1 1 d . . .
H59A H 0.4057 0.3087 -0.0519 0.078 Uiso 1 1 calc R . .
H59B H 0.3571 0.3988 -0.0503 0.078 Uiso 1 1 calc R . .
C60 C 0.4972(4) 0.4135(4) 0.0543(4) 0.0671(14) Uani 1 1 d . . .
H60A H 0.5536 0.4219 0.0217 0.081 Uiso 1 1 calc R . .
H60B H 0.4815 0.4716 0.0875 0.081 Uiso 1 1 calc R . .
C61 C 0.5451(4) 0.3662(4) 0.1194(3) 0.0683(15) Uani 1 1 d . . .
H61A H 0.6095 0.4038 0.1647 0.082 Uiso 1 1 calc R . .
H61B H 0.5728 0.3127 0.0875 0.082 Uiso 1 1 calc R . .
C62 C 0.4569(4) 0.3420(3) 0.1658(3) 0.0646(14) Uani 1 1 d . . .
H62A H 0.4898 0.3064 0.2027 0.078 Uiso 1 1 calc R . .
H62B H 0.4392 0.3959 0.2057 0.078 Uiso 1 1 calc R . .
C63 C 0.3718(8) 1.0062(6) 0.1399(6) 0.133(6) Uani 0.660(8) 1 d PD A 1
H63A H 0.3997 1.0413 0.1060 0.159 Uiso 0.660(8) 1 calc PR A 1
C64 C 0.4099(10) 0.9127(6) 0.1253(8) 0.156(7) Uani 0.660(8) 1 d PD A 1
H64A H 0.3725 0.8841 0.1600 0.187 Uiso 0.660(8) 1 calc PR A 1
C65 C 0.5380(8) 0.9160(5) 0.1603(5) 0.085(3) Uani 0.660(8) 1 d PD A 1
H65A H 0.5589 0.8562 0.1504 0.102 Uiso 0.660(8) 1 calc PR A 1
H65B H 0.5784 0.9451 0.1283 0.102 Uiso 0.660(8) 1 calc PR A 1
C66 C 0.5703(5) 0.9662(3) 0.2592(4) 0.0852(19) Uani 1 1 d D A 1
H66A H 0.6529 0.9750 0.2800 0.102 Uiso 1 1 calc R A 1
H66B H 0.5409 0.9307 0.2914 0.102 Uiso 1 1 calc R A 1
C67 C 0.5260(5) 1.0550(3) 0.2822(4) 0.089(2) Uani 1 1 d D A 1
H67A H 0.5669 1.0949 0.2606 0.107 Uiso 1 1 calc R A 1
H67B H 0.5403 1.0801 0.3473 0.107 Uiso 1 1 calc R A 1
C68 C 0.3999(6) 1.0480(5) 0.2410(6) 0.089(3) Uani 0.660(8) 1 d PD A 1
H68A H 0.3754 1.1067 0.2555 0.107 Uiso 0.660(8) 1 calc PR A 1
H68B H 0.3584 1.0126 0.2669 0.107 Uiso 0.660(8) 1 calc PR A 1
C69 C 0.2442(8) 0.9985(6) 0.1321(5) 0.096(4) Uani 0.660(8) 1 d PD A 1
H69A H 0.2262 0.9750 0.1777 0.115 Uiso 0.660(8) 1 calc PR A 1
H69B H 0.2169 1.0561 0.1399 0.115 Uiso 0.660(8) 1 calc PR A 1
C70 C 0.1897(6) 0.9364(4) 0.0392(5) 0.112(2) Uani 1 1 d D A 1
H70A H 0.1082 0.9265 0.0336 0.135 Uiso 1 1 calc R A 1
H70B H 0.2004 0.9653 -0.0046 0.135 Uiso 1 1 calc R A 1
C71 C 0.2340(6) 0.8482(4) 0.0156(4) 0.0911(19) Uani 1 1 d D A 1
H71A H 0.1965 0.8136 -0.0461 0.109 Uiso 1 1 calc R A 1
H71B H 0.2180 0.8159 0.0552 0.109 Uiso 1 1 calc R A 1
C72 C 0.3602(8) 0.8625(7) 0.0257(7) 0.148(7) Uani 0.660(8) 1 d PD A 1
H72A H 0.3777 0.8970 -0.0117 0.178 Uiso 0.660(8) 1 calc PR A 1
H72B H 0.3908 0.8062 0.0086 0.178 Uiso 0.660(8) 1 calc PR A 1
C63A C 0.4217(13) 1.0171(8) 0.1035(10) 0.092(7) Uiso 0.340(8) 1 d PD A 2
H63B H 0.4651 1.0435 0.0721 0.110 Uiso 0.340(8) 1 d PR A 2
C64A C 0.4604(11) 0.9250(8) 0.0883(12) 0.074(6) Uiso 0.340(8) 1 d PD A 2
H64B H 0.4902 0.9071 0.0356 0.088 Uiso 0.340(8) 1 d PR A 2
C65A C 0.568(2) 0.9254(17) 0.158(3) 0.82(14) Uiso 0.340(8) 1 d PD A 2
H65C H 0.6306 0.9688 0.1658 1.224 Uiso 0.340(8) 1 d PR A 2
H65E H 0.5942 0.8679 0.1482 1.224 Uiso 0.340(8) 1 d PR A 2
C68A C 0.455(2) 1.0717(13) 0.2035(12) 0.140(10) Uiso 0.340(8) 1 d PD A 2
H68C H 0.4309 1.1292 0.2070 0.209 Uiso 0.340(8) 1 d PR A 2
H68E H 0.5358 1.0776 0.2272 0.209 Uiso 0.340(8) 1 d PR A 2
C69A C 0.2955(15) 1.0128(14) 0.0620(15) 0.150(11) Uiso 0.340(8) 1 d PD A 2
H69C H 0.2798 0.9751 0.0005 0.225 Uiso 0.340(8) 1 d PR A 2
H69E H 0.2787 1.0716 0.0633 0.225 Uiso 0.340(8) 1 d PR A 2
C72A C 0.3650(14) 0.8561(10) 0.0844(16) 0.087(7) Uiso 0.340(8) 1 d PD A 2
H72D H 0.3900 0.7982 0.0737 0.130 Uiso 0.340(8) 1 d PR A 2
H72E H 0.3356 0.8705 0.1334 0.130 Uiso 0.340(8) 1 d PR A 2
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'
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
C3 C1 C6 119.5(3) . . ?
C3 C1 C14 122.6(3) . . ?
C6 C1 C14 117.8(3) . . ?
C33 C2 C30 119.6(3) . . ?
C33 C2 C17 120.7(3) . . ?
C30 C2 C17 119.7(3) . . ?
C9 C3 C1 119.2(3) . . ?
C9 C3 C8 118.5(3) . . ?
C1 C3 C8 122.3(3) . . ?
C9 C4 C15 119.2(3) . . ?
C9 C4 C10 119.9(3) . . ?
C15 C4 C10 120.9(3) . . ?
C17 C5 C13 119.2(3) . . ?
C17 C5 C22 122.0(3) . . ?
C13 C5 C22 118.8(3) . . ?
C6 C6 C15 120.2(4) 2_676 . ?
C6 C6 C1 120.1(4) 2_676 . ?
C15 C6 C1 119.7(3) . . ?
C21 C7 C13 118.5(3) . . ?
C21 C7 C16 122.0(3) . . ?
C13 C7 C16 119.5(3) . . ?
C23 C8 C37 119.9(3) . . ?
C23 C8 C3 118.6(3) . . ?
C37 C8 C3 121.4(3) . . ?
C4 C9 C3 122.7(3) . . ?
C19 C10 C25 120.0(3) . . ?
C19 C10 C4 119.2(4) . . ?
C25 C10 C4 120.8(3) . . ?
C14 C11 C15 121.7(3) . 2_676 ?
C17 C12 C21 124.1(4) . . ?
C5 C13 C7 121.0(3) . . ?
C5 C13 C13 119.8(4) . 2_566 ?
C7 C13 C13 119.2(4) . 2_566 ?
C11 C14 C1 122.0(3) . . ?
C4 C15 C6 119.6(3) . . ?
C4 C15 C11 122.3(3) . 2_676 ?
C6 C15 C11 118.1(3) . 2_676 ?
C22 C16 C7 121.4(4) 2_566 . ?
C12 C17 C5 118.6(3) . . ?
C12 C17 C2 119.0(3) . . ?
C5 C17 C2 122.4(3) . . ?
C29 C18 C32 120.8(4) . . ?
C29 C18 C21 120.2(3) . . ?
C32 C18 C21 118.9(3) . . ?
C24 C19 C10 119.5(4) . . ?
C24 C19 C36 119.8(4) . . ?
C10 C19 C36 120.7(3) . . ?
C27 C20 C37 121.6(4) . . ?
C12 C21 C7 118.6(3) . . ?
C12 C21 C18 118.7(3) . . ?
C7 C21 C18 122.7(3) . . ?
C16 C22 C5 121.3(3) 2_566 . ?
C26 C23 C8 119.4(4) . . ?
C26 C23 C51 119.5(4) . . ?
C8 C23 C51 121.1(3) . . ?
C38 C24 C19 121.4(4) . . ?
C31 C25 C10 118.5(4) . . ?
C31 C25 C46 120.7(4) . . ?
C10 C25 C46 120.9(3) . . ?
C27 C26 C23 122.1(4) . . ?
C20 C27 C26 118.0(4) . . ?
C20 C27 C44 121.2(4) . . ?
C26 C27 C44 120.8(4) . . ?
C32 C28 C42 122.0(4) . . ?
C18 C29 C43 118.4(4) . . ?
C18 C29 C45 120.5(4) . . ?
C43 C29 C45 121.0(4) . . ?
C35 C30 C2 119.1(4) . . ?
C35 C30 C50 120.8(3) . . ?
C2 C30 C50 120.2(3) . . ?
C38 C31 C25 122.7(4) . . ?
C28 C32 C18 119.0(4) . . ?
C28 C32 C41 120.7(4) . . ?
C18 C32 C41 120.3(3) . . ?
C34 C33 C2 119.1(3) . . ?
C34 C33 C48 120.5(3) . . ?
C2 C33 C48 120.3(3) . . ?
C33 C34 C39 122.1(4) . . ?
C39 C35 C30 121.8(4) . . ?
C8 C37 C20 119.0(4) . . ?
C8 C37 C40 121.6(3) . . ?
C20 C37 C40 119.5(3) . . ?
C31 C38 C24 117.9(4) . . ?
C31 C38 C47 121.2(4) . . ?
C24 C38 C47 120.9(4) . . ?
C35 C39 C34 118.2(4) . . ?
C35 C39 C52 121.3(4) . . ?
C34 C39 C52 120.4(4) . . ?
C43 C42 C28 117.4(4) . . ?
C43 C42 C49 121.1(4) . . ?
C28 C42 C49 121.5(4) . . ?
C29 C43 C42 122.3(4) . . ?
C58 C53 C54 111.4(4) . . ?
C58 C53 C59 113.1(4) . . ?
C54 C53 C59 111.2(4) . . ?
C62 C54 C53 110.7(4) . . ?
C62 C54 C55 112.8(4) . . ?
C53 C54 C55 110.1(4) . . ?
C56 C55 C54 112.9(4) . . ?
C55 C56 C57 112.2(4) . . ?
C58 C57 C56 112.5(4) . . ?
C57 C58 C53 111.9(4) . . ?
C60 C59 C53 111.1(4) . . ?
C61 C60 C59 112.5(4) . . ?
C60 C61 C62 112.0(4) . . ?
C54 C62 C61 113.6(4) . . ?
C68 C63 C69 93.1(7) . . ?
C68 C63 C64 104.6(7) . . ?
C69 C63 C64 108.2(8) . . ?
C65 C64 C72 116.5(9) . . ?
C65 C64 C63 112.2(7) . . ?
C72 C64 C63 105.6(7) . . ?
C66 C65 C64 108.8(7) . . ?
C65 C66 C67 113.6(5) . . ?
C66 C67 C68 111.9(5) . . ?
C67 C68 C63 111.7(6) . . ?
C70 C69 C63 106.3(6) . . ?
C71 C70 C69 115.5(6) . . ?
C70 C71 C72 109.0(6) . . ?
C71 C72 C64 105.1(8) . . ?
C69A C63A C64A 111.8(6) . . ?
C69A C63A C68A 112.1(7) . . ?
C64A C63A C68A 111.5(7) . . ?
C65A C64A C63A 111.7(7) . . ?
C65A C64A C72A 111.4(7) . . ?
C63A C64A C72A 111.8(6) . . ?
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 C3 1.409(5) . ?
C1 C6 1.430(5) . ?
C1 C14 1.437(5) . ?
C2 C33 1.401(5) . ?
C2 C30 1.405(5) . ?
C2 C17 1.496(5) . ?
C3 C9 1.395(5) . ?
C3 C8 1.480(5) . ?
C4 C9 1.388(5) . ?
C4 C15 1.411(5) . ?
C4 C10 1.496(5) . ?
C5 C17 1.409(5) . ?
C5 C13 1.419(5) . ?
C5 C22 1.443(5) . ?
C6 C6 1.419(7) 2_676 ?
C6 C15 1.427(5) . ?
C7 C21 1.415(5) . ?
C7 C13 1.419(5) . ?
C7 C16 1.428(5) . ?
C8 C23 1.398(5) . ?
C8 C37 1.405(5) . ?
C10 C19 1.401(5) . ?
C10 C25 1.406(5) . ?
C11 C14 1.338(5) . ?
C11 C15 1.435(5) 2_676 ?
C12 C17 1.371(5) . ?
C12 C21 1.390(5) . ?
C13 C13 1.437(7) 2_566 ?
C15 C11 1.435(5) 2_676 ?
C16 C22 1.340(5) 2_566 ?
C18 C29 1.387(5) . ?
C18 C32 1.408(5) . ?
C18 C21 1.497(5) . ?
C19 C24 1.397(5) . ?
C19 C36 1.502(6) . ?
C20 C27 1.390(5) . ?
C20 C37 1.407(5) . ?
C22 C16 1.340(5) 2_566 ?
C23 C26 1.391(5) . ?
C23 C51 1.505(5) . ?
C24 C38 1.396(6) . ?
C25 C31 1.391(5) . ?
C25 C46 1.486(6) . ?
C26 C27 1.391(6) . ?
C27 C44 1.497(5) . ?
C28 C32 1.373(5) . ?
C28 C42 1.400(6) . ?
C29 C43 1.392(6) . ?
C29 C45 1.507(6) . ?
C30 C35 1.400(5) . ?
C30 C50 1.502(6) . ?
C31 C38 1.387(6) . ?
C32 C41 1.501(6) . ?
C33 C34 1.385(5) . ?
C33 C48 1.510(5) . ?
C34 C39 1.389(6) . ?
C35 C39 1.375(6) . ?
C37 C40 1.507(5) . ?
C38 C47 1.502(5) . ?
C39 C52 1.504(6) . ?
C42 C43 1.395(6) . ?
C42 C49 1.498(6) . ?
C53 C58 1.508(6) . ?
C53 C54 1.534(7) . ?
C53 C59 1.539(7) . ?
C54 C62 1.494(6) . ?
C54 C55 1.535(7) . ?
C55 C56 1.486(7) . ?
C56 C57 1.501(7) . ?
C57 C58 1.494(7) . ?
C59 C60 1.514(7) . ?
C60 C61 1.490(7) . ?
C61 C62 1.520(7) . ?
C63 C68 1.507(6) . ?
C63 C69 1.515(7) . ?
C63 C64 1.543(6) . ?
C64 C65 1.520(7) . ?
C64 C72 1.523(7) . ?
C65 C66 1.497(6) . ?
C66 C67 1.505(5) . ?
C67 C68 1.506(6) . ?
C69 C70 1.501(6) . ?
C70 C71 1.496(6) . ?
C71 C72 1.497(7) . ?
C63A C69A 1.514(7) . ?
C63A C64A 1.524(7) . ?
C63A C68A 1.529(7) . ?
C64A C65A 1.520(7) . ?
C64A C72A 1.531(7) . ?
