#------------------------------------------------------------------------------
#$Date: 2019-06-25 10:10:47 +0300 (Tue, 25 Jun 2019) $
#$Revision: 216521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551879.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_1551879
loop_
_publ_author_name
'Tamoghna Mitra'
'Kim E. Jelfs'
'Marc Schmidtmann'
'Adham Ahmed'
'Samantha Y. Chong'
'Dave J. Adams'
'Andrew I. Cooper'
_publ_section_title
;
 Molecular shape sorting using molecular organic cages
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              276
_journal_page_last               281
_journal_paper_doi               10.1038/nchem.1550
_journal_volume                  5
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_sum            'C88 H104 N12'
_chemical_formula_weight         1329.83
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5354(10)
_cell_length_b                   18.0598(11)
_cell_length_c                   24.493(2)
_cell_measurement_reflns_used    9356
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.26
_cell_volume                     7756.2(9)
_computing_cell_refinement       'Bruker AXS SAINT V7.68A'
_computing_data_collection       'CrystalClear-SM Expert 2.1 (Rigaku, 2011)'
_computing_data_reduction        'Bruker AXS SAINT V7.68A'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80776
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal plate'
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         15385
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0558
_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)+(0.0800P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                12567
_reflns_number_total             15385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1550-s8.cif
_cod_data_source_block           pX@CC3_100K
_cod_original_sg_symbol_H-M      I2
_cod_database_code               1551879
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-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
N1 N 0.75788(12) 0.21625(14) 1.09071(9) 0.0473(6) Uani 1 1 d . . .
N2 N 0.77604(12) 0.37701(14) 1.10107(8) 0.0433(5) Uani 1 1 d . . .
N3 N 0.58383(13) 0.02251(15) 0.90953(10) 0.0518(6) Uani 1 1 d . . .
N4 N 0.46614(13) 0.11082(13) 0.85506(10) 0.0466(5) Uani 1 1 d . . .
N5 N 0.95520(13) 0.04510(14) 0.90652(9) 0.0484(6) Uani 1 1 d . . .
N6 N 1.00592(12) 0.10886(13) 0.80393(9) 0.0441(5) Uani 1 1 d . . .
N7 N 0.93566(11) 0.55363(13) 0.90268(9) 0.0407(5) Uani 1 1 d . . .
N8 N 1.00717(12) 0.45859(13) 0.81969(9) 0.0430(5) Uani 1 1 d . . .
N9 N 0.56962(12) 0.55078(13) 0.92652(9) 0.0433(5) Uani 1 1 d . . .
N10 N 0.48046(12) 0.47315(13) 0.84091(9) 0.0433(5) Uani 1 1 d . . .
N11 N 0.62067(14) 0.27444(13) 0.65093(9) 0.0462(5) Uani 1 1 d . . .
N12 N 0.78573(13) 0.30084(13) 0.63990(9) 0.0429(5) Uani 1 1 d . . .
C1 C 0.78774(16) 0.13763(17) 1.01454(11) 0.0462(6) Uani 1 1 d . . .
C2 C 0.71131(16) 0.12032(18) 1.00277(11) 0.0501(7) Uani 1 1 d . . .
H2 H 0.6722 0.1397 1.0252 0.060 Uiso 1 1 calc R . .
C3 C 0.69195(16) 0.07537(18) 0.95886(11) 0.0501(7) Uani 1 1 d . . .
C4 C 0.74972(16) 0.04670(17) 0.92604(11) 0.0485(7) Uani 1 1 d . . .
H4 H 0.7368 0.0157 0.8960 0.058 Uiso 1 1 calc R . .
C5 C 0.82586(16) 0.06310(17) 0.93697(11) 0.0477(6) Uani 1 1 d . . .
C6 C 0.84436(16) 0.10788(16) 0.98143(11) 0.0461(6) Uani 1 1 d . . .
H6 H 0.8964 0.1184 0.9894 0.055 Uiso 1 1 calc R . .
C7 C 0.80771(15) 0.18351(17) 1.06198(11) 0.0457(6) Uani 1 1 d . . .
H7 H 0.8600 0.1890 1.0717 0.055 Uiso 1 1 calc R . .
C8 C 0.61061(16) 0.05810(18) 0.94966(11) 0.0518(7) Uani 1 1 d . . .
H8 H 0.5755 0.0752 0.9761 0.062 Uiso 1 1 calc R . .
C9 C 0.88474(16) 0.03027(16) 0.90212(11) 0.0462(6) Uani 1 1 d . . .
H9 H 0.8691 -0.0040 0.8748 0.055 Uiso 1 1 calc R . .
C10 C 0.74617(16) 0.45690(17) 1.02490(10) 0.0446(6) Uani 1 1 d . . .
C11 C 0.82202(15) 0.46912(16) 1.00855(11) 0.0428(6) Uani 1 1 d . . .
H11 H 0.8629 0.4485 1.0292 0.051 Uiso 1 1 calc R . .
C12 C 0.83716(14) 0.51070(15) 0.96293(10) 0.0398(6) Uani 1 1 d . . .
C13 C 0.77717(14) 0.54340(15) 0.93283(10) 0.0404(6) Uani 1 1 d . . .
H13 H 0.7880 0.5731 0.9018 0.049 Uiso 1 1 calc R . .
C14 C 0.70217(14) 0.53224(15) 0.94850(10) 0.0411(6) Uani 1 1 d . . .
C15 C 0.68762(15) 0.48894(17) 0.99460(11) 0.0450(6) Uani 1 1 d . . .
H15 H 0.6363 0.4813 1.0054 0.054 Uiso 1 1 calc R . .
C16 C 0.72713(15) 0.40783(17) 1.07064(10) 0.0450(6) Uani 1 1 d . . .
H16 H 0.6748 0.3988 1.0777 0.054 Uiso 1 1 calc R . .
C17 C 0.91691(14) 0.51739(15) 0.94406(10) 0.0415(6) Uani 1 1 d . . .
H17 H 0.9558 0.4929 0.9644 0.050 Uiso 1 1 calc R . .
C18 C 0.63902(14) 0.56226(16) 0.91498(11) 0.0430(6) Uani 1 1 d . . .
H18 H 0.6507 0.5911 0.8837 0.052 Uiso 1 1 calc R . .
C19 C 0.50424(16) 0.21408(17) 0.79797(11) 0.0463(6) Uani 1 1 d . . .
C20 C 0.48089(14) 0.27161(16) 0.83189(10) 0.0410(6) Uani 1 1 d . . .
H20 H 0.4563 0.2607 0.8654 0.049 Uiso 1 1 calc R . .
C21 C 0.49327(14) 0.34443(16) 0.81709(10) 0.0411(6) Uani 1 1 d . . .
C22 C 0.52853(15) 0.36043(16) 0.76760(10) 0.0438(6) Uani 1 1 d . . .
H22 H 0.5362 0.4106 0.7573 0.053 Uiso 1 1 calc R . .
C23 C 0.55249(16) 0.30406(17) 0.73337(10) 0.0442(6) Uani 1 1 d . . .
C24 C 0.53932(17) 0.23177(17) 0.74873(11) 0.0479(7) Uani 1 1 d . . .
H24 H 0.5546 0.1929 0.7251 0.057 Uiso 1 1 calc R . .
C25 C 0.49523(16) 0.13558(16) 0.81175(11) 0.0462(6) Uani 1 1 d . . .
H25 H 0.5127 0.1004 0.7859 0.055 Uiso 1 1 calc R . .
C26 C 0.46916(14) 0.40540(15) 0.85292(10) 0.0387(6) Uani 1 1 d . . .
H26 H 0.4443 0.3938 0.8861 0.046 Uiso 1 1 calc R . .
C27 C 0.59311(16) 0.32233(16) 0.68266(11) 0.0451(6) Uani 1 1 d . . .
H27 H 0.5989 0.3731 0.6734 0.054 Uiso 1 1 calc R . .
C28 C 0.97173(15) 0.23471(15) 0.77842(11) 0.0415(6) Uani 1 1 d . . .
C29 C 0.91847(15) 0.21813(15) 0.73739(10) 0.0403(6) Uani 1 1 d . . .
H29 H 0.9086 0.1680 0.7280 0.048 Uiso 1 1 calc R . .
C30 C 0.87995(14) 0.27450(15) 0.71037(10) 0.0402(6) Uani 1 1 d . . .
C31 C 0.89440(14) 0.34843(15) 0.72391(10) 0.0394(6) Uani 1 1 d . . .
H31 H 0.8676 0.3869 0.7055 0.047 Uiso 1 1 calc R . .
C32 C 0.94774(14) 0.36586(15) 0.76419(11) 0.0404(6) Uani 1 1 d . . .
C33 C 0.98621(14) 0.30825(16) 0.79065(11) 0.0440(6) Uani 1 1 d . . .
H33 H 1.0234 0.3198 0.8178 0.053 Uiso 1 1 calc R . .
C34 C 1.01313(15) 0.17772(16) 0.80974(11) 0.0431(6) Uani 1 1 d . . .
H34 H 1.0484 0.1944 0.8367 0.052 Uiso 1 1 calc R . .
C35 C 0.82373(15) 0.25423(15) 0.66774(10) 0.0418(6) Uani 1 1 d . . .
H35 H 0.8155 0.2031 0.6607 0.050 Uiso 1 1 calc R . .
C36 C 0.96424(14) 0.44245(15) 0.77941(11) 0.0406(6) Uani 1 1 d . . .
H36 H 0.9422 0.4814 0.7585 0.049 Uiso 1 1 calc R . .
C37 C 0.78407(14) 0.25337(16) 1.13988(10) 0.0426(6) Uani 1 1 d . . .
H37 H 0.8408 0.2589 1.1383 0.051 Uiso 1 1 calc R . .
C38 C 0.74848(14) 0.32991(16) 1.14492(10) 0.0437(6) Uani 1 1 d . . .
H38 H 0.6917 0.3256 1.1421 0.052 Uiso 1 1 calc R . .
C39 C 0.77028(18) 0.36521(18) 1.19965(11) 0.0518(7) Uani 1 1 d . . .
H39A H 0.7433 0.4131 1.2033 0.062 Uiso 1 1 calc R . .
H39B H 0.8258 0.3754 1.2003 0.062 Uiso 1 1 calc R . .
C40 C 0.75037(18) 0.31550(19) 1.24829(12) 0.0554(8) Uani 1 1 d . . .
H40A H 0.7681 0.3391 1.2826 0.067 Uiso 1 1 calc R . .
H40B H 0.6944 0.3095 1.2502 0.067 Uiso 1 1 calc R . .
C41 C 0.78710(18) 0.24138(18) 1.24244(12) 0.0541(7) Uani 1 1 d . . .
H41A H 0.7719 0.2093 1.2732 0.065 Uiso 1 1 calc R . .
H41B H 0.8432 0.2471 1.2439 0.065 Uiso 1 1 calc R . .
C42 C 0.76408(17) 0.20502(18) 1.18901(11) 0.0506(7) Uani 1 1 d . . .
H42A H 0.7085 0.1956 1.1890 0.061 Uiso 1 1 calc R . .
H42B H 0.7904 0.1567 1.1858 0.061 Uiso 1 1 calc R . .
C43 C 0.50259(16) 0.00562(17) 0.91202(11) 0.0496(7) Uani 1 1 d . . .
H43 H 0.4804 0.0315 0.9443 0.059 Uiso 1 1 calc R . .
C44 C 0.46048(16) 0.03064(16) 0.86092(11) 0.0453(6) Uani 1 1 d . . .
H44 H 0.4843 0.0066 0.8285 0.054 Uiso 1 1 calc R . .
C45 C 0.37659(17) 0.00851(18) 0.86303(12) 0.0527(7) Uani 1 1 d . . .
H45A H 0.3515 0.0358 0.8930 0.063 Uiso 1 1 calc R . .
H45B H 0.3511 0.0227 0.8283 0.063 Uiso 1 1 calc R . .
C46 C 0.36706(19) -0.07399(19) 0.87209(14) 0.0597(8) Uani 1 1 d . . .
H46A H 0.3872 -0.1013 0.8403 0.072 Uiso 1 1 calc R . .
H46B H 0.3122 -0.0859 0.8754 0.072 Uiso 1 1 calc R . .
C47 C 0.4091(2) -0.0986(2) 0.92355(15) 0.0638(9) Uani 1 1 d . . .
H47A H 0.4040 -0.1528 0.9280 0.077 Uiso 1 1 calc R . .
H47B H 0.3864 -0.0743 0.9558 0.077 Uiso 1 1 calc R . .
C48 C 0.49349(19) -0.07781(19) 0.91967(14) 0.0607(8) Uani 1 1 d . . .
H48A H 0.5206 -0.0935 0.9534 0.073 Uiso 1 1 calc R . .
H48B H 0.5166 -0.1041 0.8885 0.073 Uiso 1 1 calc R . .
C49 C 1.00634(15) 0.00674(15) 0.86901(11) 0.0437(6) Uani 1 1 d . . .
H49 H 0.9751 -0.0230 0.8426 0.052 Uiso 1 1 calc R . .
C50 C 1.05402(15) 0.06155(16) 0.83769(11) 0.0424(6) Uani 1 1 d . . .
H50 H 1.0828 0.0932 0.8643 0.051 Uiso 1 1 calc R . .
C51 C 1.11077(16) 0.02140(17) 0.80165(11) 0.0473(6) Uani 1 1 d . . .
H51A H 1.1421 0.0583 0.7820 0.057 Uiso 1 1 calc R . .
H51B H 1.0827 -0.0084 0.7741 0.057 Uiso 1 1 calc R . .
C52 C 1.16284(17) -0.02914(18) 0.83482(13) 0.0528(7) Uani 1 1 d . . .
H52A H 1.1980 -0.0556 0.8101 0.063 Uiso 1 1 calc R . .
H52B H 1.1938 0.0007 0.8606 0.063 Uiso 1 1 calc R . .
C53 C 1.11548(18) -0.08477(18) 0.86620(13) 0.0551(7) Uani 1 1 d . . .
H53A H 1.1495 -0.1158 0.8892 0.066 Uiso 1 1 calc R . .
H53B H 1.0884 -0.1177 0.8402 0.066 Uiso 1 1 calc R . .
C54 C 1.05783(18) -0.04586(18) 0.90208(12) 0.0536(7) Uani 1 1 d . . .
H54A H 1.0852 -0.0173 0.9307 0.064 Uiso 1 1 calc R . .
H54B H 1.0258 -0.0834 0.9204 0.064 Uiso 1 1 calc R . .
C55 C 1.01681(13) 0.55646(15) 0.88904(10) 0.0394(6) Uani 1 1 d . . .
H55 H 1.0455 0.5204 0.9124 0.047 Uiso 1 1 calc R . .
C56 C 1.02663(14) 0.53578(15) 0.82904(10) 0.0405(6) Uani 1 1 d . . .
H56 H 0.9931 0.5680 0.8058 0.049 Uiso 1 1 calc R . .
C57 C 1.10978(15) 0.54643(18) 0.81253(12) 0.0511(7) Uani 1 1 d . . .
H57A H 1.1422 0.5111 0.8332 0.061 Uiso 1 1 calc R . .
H57B H 1.1149 0.5351 0.7732 0.061 Uiso 1 1 calc R . .
C58 C 1.13760(16) 0.62367(19) 0.82310(12) 0.0539(7) Uani 1 1 d . . .
H58A H 1.1077 0.6590 0.8006 0.065 Uiso 1 1 calc R . .
H58B H 1.1918 0.6277 0.8125 0.065 Uiso 1 1 calc R . .
C59 C 1.12973(16) 0.64360(19) 0.88284(13) 0.0550(8) Uani 1 1 d . . .
H59A H 1.1462 0.6954 0.8888 0.066 Uiso 1 1 calc R . .
H59B H 1.1628 0.6110 0.9053 0.066 Uiso 1 1 calc R . .
C60 C 1.04614(16) 0.63450(17) 0.90017(12) 0.0486(7) Uani 1 1 d . . .
H60A H 1.0418 0.6454 0.9396 0.058 Uiso 1 1 calc R . .
H60B H 1.0141 0.6706 0.8800 0.058 Uiso 1 1 calc R . .
C61 C 0.51129(15) 0.58575(15) 0.89228(11) 0.0425(6) Uani 1 1 d . . .
H61 H 0.5349 0.6049 0.8581 0.051 Uiso 1 1 calc R . .
C62 C 0.44988(14) 0.52937(15) 0.87796(10) 0.0397(6) Uani 1 1 d . . .
H62 H 0.4319 0.5049 0.9121 0.048 Uiso 1 1 calc R . .
C63 C 0.38204(15) 0.56640(18) 0.84900(11) 0.0486(7) Uani 1 1 d . . .
H63A H 0.3986 0.5858 0.8132 0.058 Uiso 1 1 calc R . .
H63B H 0.3417 0.5291 0.8423 0.058 Uiso 1 1 calc R . .
C64 C 0.34975(17) 0.62948(19) 0.88278(13) 0.0552(8) Uani 1 1 d . . .
H64A H 0.3073 0.6534 0.8625 0.066 Uiso 1 1 calc R . .
H64B H 0.3293 0.6097 0.9174 0.066 Uiso 1 1 calc R . .
C65 C 0.41036(19) 0.68548(19) 0.89500(15) 0.0626(9) Uani 1 1 d . . .
H65A H 0.3890 0.7253 0.9180 0.075 Uiso 1 1 calc R . .
H65B H 0.4279 0.7080 0.8605 0.075 Uiso 1 1 calc R . .
C66 C 0.47758(18) 0.64975(18) 0.92450(14) 0.0576(8) Uani 1 1 d . . .
H66A H 0.4607 0.6314 0.9605 0.069 Uiso 1 1 calc R . .
H66B H 0.5176 0.6875 0.9309 0.069 Uiso 1 1 calc R . .
C67 C 0.65638(15) 0.30096(16) 0.60109(10) 0.0419(6) Uani 1 1 d . . .
H67 H 0.6583 0.3563 0.6018 0.050 Uiso 1 1 calc R . .
C68 C 0.73674(16) 0.27091(16) 0.59631(10) 0.0431(6) Uani 1 1 d . . .
H68 H 0.7356 0.2157 0.5989 0.052 Uiso 1 1 calc R . .
C69 C 0.77227(17) 0.2938(2) 0.54156(11) 0.0540(7) Uani 1 1 d . . .
H69A H 0.7782 0.3484 0.5406 0.065 Uiso 1 1 calc R . .
H69B H 0.8236 0.2715 0.5386 0.065 Uiso 1 1 calc R . .
C70 C 0.72308(17) 0.2691(2) 0.49312(11) 0.0558(8) Uani 1 1 d . . .
H70A H 0.7214 0.2144 0.4917 0.067 Uiso 1 1 calc R . .
H70B H 0.7459 0.2871 0.4588 0.067 Uiso 1 1 calc R . .
C71 C 0.64204(16) 0.2996(2) 0.49829(11) 0.0511(7) Uani 1 1 d . . .
H71A H 0.6432 0.3544 0.4963 0.061 Uiso 1 1 calc R . .
H71B H 0.6101 0.2812 0.4676 0.061 Uiso 1 1 calc R . .
C72 C 0.60758(16) 0.27567(17) 0.55206(11) 0.0480(7) Uani 1 1 d . . .
H72A H 0.6029 0.2210 0.5526 0.058 Uiso 1 1 calc R . .
H72B H 0.5557 0.2969 0.5552 0.058 Uiso 1 1 calc R . .
C73 C 0.7304(2) 0.4856(3) 0.78317(18) 0.0732(12) Uani 0.875(4) 1 d P . .
C74 C 0.6807(3) 0.5171(3) 0.7446(2) 0.0974(18) Uani 0.875(4) 1 d P . .
H74 H 0.6345 0.4921 0.7360 0.117 Uiso 0.875(4) 1 calc PR . .
C75 C 0.6956(2) 0.5811(2) 0.71939(17) 0.0648(11) Uani 0.875(4) 1 d P . .
H75 H 0.6614 0.5990 0.6922 0.078 Uiso 0.875(4) 1 calc PR . .
C76 C 0.7579(2) 0.6202(3) 0.73194(17) 0.0699(12) Uani 0.875(4) 1 d P . .
C77 C 0.8052(2) 0.5916(3) 0.7722(2) 0.0912(17) Uani 0.875(4) 1 d P . .
H77 H 0.8484 0.6198 0.7833 0.109 Uiso 0.875(4) 1 calc PR . .
C78 C 0.7929(2) 0.5256(3) 0.79645(15) 0.0707(13) Uani 0.875(4) 1 d P . .
H78 H 0.8283 0.5073 0.8228 0.085 Uiso 0.875(4) 1 calc PR . .
C79 C 0.7149(4) 0.4137(4) 0.8110(3) 0.133(3) Uani 0.875(4) 1 d P . .
H79A H 0.7561 0.4031 0.8372 0.199 Uiso 0.875(4) 1 calc PR . .
H79B H 0.7122 0.3740 0.7838 0.199 Uiso 0.875(4) 1 calc PR . .
H79C H 0.6664 0.4168 0.8303 0.199 Uiso 0.875(4) 1 calc PR . .
C80 C 0.7750(3) 0.6945(4) 0.7038(3) 0.112(2) Uani 0.875(4) 1 d P . .
H80A H 0.8220 0.7156 0.7192 0.168 Uiso 0.875(4) 1 calc PR . .
H80B H 0.7326 0.7288 0.7098 0.168 Uiso 0.875(4) 1 calc PR . .
H80C H 0.7812 0.6864 0.6645 0.168 Uiso 0.875(4) 1 calc PR . .
C81 C 0.9436(2) 0.3122(2) 0.95933(15) 0.0615(10) Uani 0.929(5) 1 d P . .
C82 C 0.92441(19) 0.3121(2) 1.01301(16) 0.0636(11) Uani 0.929(5) 1 d P . .
H82 H 0.8722 0.3106 1.0230 0.076 Uiso 0.929(5) 1 calc PR . .
C83 C 1.0201(2) 0.3141(3) 0.94724(16) 0.0796(14) Uani 0.929(5) 1 d P . .
H83 H 1.0349 0.3168 0.9101 0.096 Uiso 0.929(5) 1 calc PR . .
C84 C 0.8826(2) 0.3119(4) 0.91498(19) 0.1022(18) Uani 0.929(5) 1 d P . .
H84A H 0.8322 0.3092 0.9317 0.153 Uiso 0.929(5) 1 calc PR . .
H84B H 0.8900 0.2689 0.8912 0.153 Uiso 0.929(5) 1 calc PR . .
H84C H 0.8864 0.3574 0.8933 0.153 Uiso 0.929(5) 1 calc PR . .
C85 C 0.5593(4) 0.3209(6) 0.9650(3) 0.0500(17) Uiso 0.460(3) 1 d P A -1
C86 C 0.5175(4) 0.3738(4) 0.9924(3) 0.0476(19) Uiso 0.460(3) 1 d P A -1
H86 H 0.5317 0.4242 0.9880 0.057 Uiso 0.460(3) 1 calc PR A -1
C87 C 0.4593(5) 0.3593(5) 1.0243(3) 0.0495(16) Uiso 0.460(3) 1 d P A -1
H87 H 0.4333 0.3982 1.0424 0.059 Uiso 0.460(3) 1 calc PR A -1
C88 C 0.4364(5) 0.2852(7) 1.0310(3) 0.062(2) Uiso 0.460(3) 1 d P A -1
C89 C 0.4753(5) 0.2334(5) 1.0001(5) 0.083(3) Uiso 0.460(3) 1 d P A -1
H89 H 0.4570 0.1838 1.0006 0.099 Uiso 0.460(3) 1 calc PR A -1
C90 C 0.5367(5) 0.2477(6) 0.9696(4) 0.069(2) Uiso 0.460(3) 1 d P A -1
H90 H 0.5636 0.2091 0.9518 0.082 Uiso 0.460(3) 1 calc PR A -1
C91 C 0.6283(5) 0.3382(5) 0.9273(3) 0.069(2) Uiso 0.460(3) 1 d P A -1
H91A H 0.6211 0.3868 0.9103 0.104 Uiso 0.460(3) 1 calc PR A -1
H91B H 0.6318 0.3002 0.8989 0.104 Uiso 0.460(3) 1 calc PR A -1
H91C H 0.6754 0.3385 0.9492 0.104 Uiso 0.460(3) 1 calc PR A -1
C92 C 0.3696(6) 0.2674(6) 1.0662(4) 0.098(3) Uiso 0.460(3) 1 d P A -1
H92A H 0.3712 0.2984 1.0990 0.147 Uiso 0.460(3) 1 calc PR A -1
H92B H 0.3716 0.2151 1.0768 0.147 Uiso 0.460(3) 1 calc PR A -1
H92C H 0.3222 0.2770 1.0459 0.147 Uiso 0.460(3) 1 calc PR A -1
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
C7 N1 C37 117.4(2) . .
C16 N2 C38 117.7(2) . .
C8 N3 C43 115.5(2) . .
C25 N4 C44 117.5(2) . .
C9 N5 C49 116.7(2) . .
C34 N6 C50 117.4(2) . .
C17 N7 C55 117.7(2) . .
C36 N8 C56 118.7(2) . .
C18 N9 C61 118.0(2) . .
C26 N10 C62 117.6(2) . .
C27 N11 C67 117.4(2) . .
C35 N12 C68 116.6(2) . .
C6 C1 C2 118.6(3) . .
C6 C1 C7 120.8(3) . .
C2 C1 C7 120.6(3) . .
C3 C2 C1 121.0(3) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 119.3(3) . .
C2 C3 C8 118.1(3) . .
C4 C3 C8 122.6(3) . .
C5 C4 C3 120.6(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 119.4(3) . .
C4 C5 C9 118.7(3) . .
C6 C5 C9 121.9(3) . .
C5 C6 C1 121.1(3) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
N1 C7 C1 122.7(2) . .
N1 C7 H7 118.6 . .
C1 C7 H7 118.6 . .
N3 C8 C3 125.4(3) . .
N3 C8 H8 117.3 . .
C3 C8 H8 117.3 . .
N5 C9 C5 123.7(3) . .
N5 C9 H9 118.2 . .
C5 C9 H9 118.2 . .
C15 C10 C11 118.6(2) . .
C15 C10 C16 119.1(2) . .
C11 C10 C16 122.2(2) . .
C12 C11 C10 120.4(2) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 120.4(2) . .
C11 C12 C17 119.2(2) . .
C13 C12 C17 120.3(2) . .
C14 C13 C12 119.9(2) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 119.0(2) . .
C13 C14 C18 120.1(2) . .
C15 C14 C18 120.8(2) . .
C10 C15 C14 121.7(2) . .
C10 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
N2 C16 C10 124.0(2) . .
N2 C16 H16 118.0 . .
C10 C16 H16 118.0 . .
N7 C17 C12 123.4(2) . .
N7 C17 H17 118.3 . .
C12 C17 H17 118.3 . .
N9 C18 C14 122.2(2) . .
N9 C18 H18 118.9 . .
C14 C18 H18 118.9 . .
C20 C19 C24 118.6(3) . .
C20 C19 C25 123.4(3) . .
C24 C19 C25 118.0(3) . .
C21 C20 C19 120.3(2) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 119.8(2) . .
C20 C21 C26 120.6(2) . .
C22 C21 C26 119.7(3) . .
C23 C22 C21 120.8(3) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C24 C23 C22 118.5(2) . .
C24 C23 C27 121.7(3) . .
C22 C23 C27 119.8(3) . .
C23 C24 C19 121.9(3) . .
C23 C24 H24 119.0 . .
C19 C24 H24 119.0 . .
N4 C25 C19 125.5(3) . .
N4 C25 H25 117.2 . .
C19 C25 H25 117.2 . .
N10 C26 C21 122.3(2) . .
N10 C26 H26 118.9 . .
C21 C26 H26 118.9 . .
N11 C27 C23 123.8(3) . .
N11 C27 H27 118.1 . .
C23 C27 H27 118.1 . .
C33 C28 C29 118.8(2) . .
C33 C28 C34 118.0(2) . .
C29 C28 C34 123.2(2) . .
C30 C29 C28 120.3(2) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C31 120.1(2) . .
C29 C30 C35 118.3(2) . .
C31 C30 C35 121.6(2) . .
C32 C31 C30 120.3(2) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C33 118.7(2) . .
C31 C32 C36 121.8(2) . .
C33 C32 C36 119.6(2) . .
C28 C33 C32 121.8(2) . .
C28 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
N6 C34 C28 125.7(2) . .
N6 C34 H34 117.1 . .
C28 C34 H34 117.1 . .
N12 C35 C30 124.0(2) . .
N12 C35 H35 118.0 . .
C30 C35 H35 118.0 . .
N8 C36 C32 122.0(2) . .
N8 C36 H36 119.0 . .
C32 C36 H36 119.0 . .
N1 C37 C38 111.1(2) . .
N1 C37 C42 108.4(2) . .
C38 C37 C42 110.9(2) . .
N1 C37 H37 108.8 . .
C38 C37 H37 108.8 . .
C42 C37 H37 108.8 . .
N2 C38 C37 109.4(2) . .
N2 C38 C39 108.7(2) . .
C37 C38 C39 110.5(2) . .
N2 C38 H38 109.4 . .
C37 C38 H38 109.4 . .
C39 C38 H38 109.4 . .
C38 C39 C40 112.3(3) . .
C38 C39 H39A 109.1 . .
C40 C39 H39A 109.1 . .
C38 C39 H39B 109.1 . .
C40 C39 H39B 109.1 . .
H39A C39 H39B 107.9 . .
C41 C40 C39 110.4(2) . .
C41 C40 H40A 109.6 . .
C39 C40 H40A 109.6 . .
C41 C40 H40B 109.6 . .
C39 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
C40 C41 C42 111.1(3) . .
C40 C41 H41A 109.4 . .
C42 C41 H41A 109.4 . .
C40 C41 H41B 109.4 . .
C42 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C41 C42 C37 111.8(2) . .
C41 C42 H42A 109.3 . .
C37 C42 H42A 109.3 . .
C41 C42 H42B 109.3 . .
C37 C42 H42B 109.3 . .
H42A C42 H42B 107.9 . .
N3 C43 C44 111.8(2) . .
N3 C43 C48 108.3(3) . .
C44 C43 C48 110.2(2) . .
N3 C43 H43 108.8 . .
C44 C43 H43 108.8 . .
C48 C43 H43 108.8 . .
N4 C44 C43 110.1(2) . .
N4 C44 C45 109.3(2) . .
C43 C44 C45 110.9(2) . .
N4 C44 H44 108.9 . .
C43 C44 H44 108.9 . .
C45 C44 H44 108.9 . .
C46 C45 C44 111.7(3) . .
C46 C45 H45A 109.3 . .
C44 C45 H45A 109.3 . .
C46 C45 H45B 109.3 . .
C44 C45 H45B 109.3 . .
H45A C45 H45B 107.9 . .
C45 C46 C47 110.8(3) . .
C45 C46 H46A 109.5 . .
C47 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C47 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C46 C47 C48 109.8(3) . .
C46 C47 H47A 109.7 . .
C48 C47 H47A 109.7 . .
C46 C47 H47B 109.7 . .
C48 C47 H47B 109.7 . .
H47A C47 H47B 108.2 . .
C43 C48 C47 110.6(3) . .
C43 C48 H48A 109.5 . .
C47 C48 H48A 109.5 . .
C43 C48 H48B 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 108.1 . .
N5 C49 C50 110.7(2) . .
N5 C49 C54 108.8(2) . .
C50 C49 C54 110.3(2) . .
N5 C49 H49 109.0 . .
C50 C49 H49 109.0 . .
C54 C49 H49 109.0 . .
N6 C50 C49 110.7(2) . .
N6 C50 C51 109.2(2) . .
C49 C50 C51 110.6(2) . .
N6 C50 H50 108.8 . .
C49 C50 H50 108.8 . .
C51 C50 H50 108.8 . .
C50 C51 C52 111.7(2) . .
C50 C51 H51A 109.3 . .
C52 C51 H51A 109.3 . .
C50 C51 H51B 109.3 . .
C52 C51 H51B 109.3 . .
H51A C51 H51B 107.9 . .
C53 C52 C51 109.8(2) . .
C53 C52 H52A 109.7 . .
C51 C52 H52A 109.7 . .
C53 C52 H52B 109.7 . .
C51 C52 H52B 109.7 . .
H52A C52 H52B 108.2 . .
C52 C53 C54 110.9(3) . .
C52 C53 H53A 109.5 . .
C54 C53 H53A 109.4 . .
C52 C53 H53B 109.5 . .
C54 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
C53 C54 C49 111.9(2) . .
C53 C54 H54A 109.2 . .
C49 C54 H54A 109.2 . .
C53 C54 H54B 109.2 . .
C49 C54 H54B 109.2 . .
H54A C54 H54B 107.9 . .
N7 C55 C60 108.5(2) . .
N7 C55 C56 109.24(19) . .
C60 C55 C56 110.9(2) . .
N7 C55 H55 109.4 . .
C60 C55 H55 109.4 . .
C56 C55 H55 109.4 . .
N8 C56 C55 111.0(2) . .
N8 C56 C57 107.6(2) . .
C55 C56 C57 109.9(2) . .
N8 C56 H56 109.5 . .
C55 C56 H56 109.5 . .
C57 C56 H56 109.5 . .
C58 C57 C56 112.4(2) . .
C58 C57 H57A 109.1 . .
C56 C57 H57A 109.1 . .
C58 C57 H57B 109.1 . .
C56 C57 H57B 109.1 . .
H57A C57 H57B 107.9 . .
C57 C58 C59 110.8(3) . .
C57 C58 H58A 109.5 . .
C59 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
C59 C58 H58B 109.5 . .
H58A C58 H58B 108.1 . .
C58 C59 C60 109.7(2) . .
C58 C59 H59A 109.7 . .
C60 C59 H59A 109.7 . .
C58 C59 H59B 109.7 . .
C60 C59 H59B 109.7 . .
H59A C59 H59B 108.2 . .
C55 C60 C59 111.7(2) . .
C55 C60 H60A 109.3 . .
C59 C60 H60A 109.3 . .
C55 C60 H60B 109.3 . .
C59 C60 H60B 109.3 . .
H60A C60 H60B 107.9 . .
N9 C61 C62 109.5(2) . .
N9 C61 C66 107.7(2) . .
C62 C61 C66 110.5(2) . .
N9 C61 H61 109.7 . .
C62 C61 H61 109.7 . .
C66 C61 H61 109.7 . .
N10 C62 C61 110.1(2) . .
N10 C62 C63 107.6(2) . .
C61 C62 C63 111.1(2) . .
N10 C62 H62 109.3 . .
C61 C62 H62 109.3 . .
C63 C62 H62 109.3 . .
C64 C63 C62 111.5(2) . .
C64 C63 H63A 109.3 . .
C62 C63 H63A 109.3 . .
C64 C63 H63B 109.3 . .
C62 C63 H63B 109.3 . .
H63A C63 H63B 108.0 . .
C65 C64 C63 110.4(3) . .
C65 C64 H64A 109.6 . .
C63 C64 H64A 109.6 . .
C65 C64 H64B 109.6 . .
C63 C64 H64B 109.6 . .
H64A C64 H64B 108.1 . .
C64 C65 C66 110.8(3) . .
C64 C65 H65A 109.5 . .
C66 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
C66 C65 H65B 109.5 . .
H65A C65 H65B 108.1 . .
C65 C66 C61 112.3(3) . .
C65 C66 H66A 109.1 . .
C61 C66 H66A 109.1 . .
C65 C66 H66B 109.1 . .
C61 C66 H66B 109.1 . .
H66A C66 H66B 107.9 . .
N11 C67 C68 110.7(2) . .
N11 C67 C72 108.4(2) . .
C68 C67 C72 110.1(2) . .
N11 C67 H67 109.2 . .
C68 C67 H67 109.2 . .
C72 C67 H67 109.2 . .
N12 C68 C67 110.5(2) . .
N12 C68 C69 107.2(2) . .
C67 C68 C69 110.8(2) . .
N12 C68 H68 109.4 . .
C67 C68 H68 109.4 . .
C69 C68 H68 109.4 . .
C70 C69 C68 111.6(3) . .
C70 C69 H69A 109.3 . .
C68 C69 H69A 109.3 . .
C70 C69 H69B 109.3 . .
C68 C69 H69B 109.3 . .
H69A C69 H69B 108.0 . .
C69 C70 C71 110.4(2) . .
C69 C70 H70A 109.6 . .
C71 C70 H70A 109.6 . .
C69 C70 H70B 109.6 . .
C71 C70 H70B 109.6 . .
H70A C70 H70B 108.1 . .
C72 C71 C70 110.3(2) . .
C72 C71 H71A 109.6 . .
C70 C71 H71A 109.6 . .
C72 C71 H71B 109.6 . .
C70 C71 H71B 109.6 . .
H71A C71 H71B 108.1 . .
C71 C72 C67 111.7(2) . .
C71 C72 H72A 109.3 . .
C67 C72 H72A 109.3 . .
C71 C72 H72B 109.3 . .
C67 C72 H72B 109.3 . .
H72A C72 H72B 107.9 . .
C78 C73 C74 116.4(4) . .
C78 C73 C79 120.4(4) . .
C74 C73 C79 123.2(4) . .
C75 C74 C73 122.6(4) . .
C75 C74 H74 118.7 . .
C73 C74 H74 118.7 . .
C76 C75 C74 120.9(4) . .
C76 C75 H75 119.5 . .
C74 C75 H75 119.5 . .
C75 C76 C77 116.9(5) . .
C75 C76 C80 121.3(4) . .
C77 C76 C80 121.8(4) . .
C78 C77 C76 123.1(4) . .
C78 C77 H77 118.4 . .
C76 C77 H77 118.4 . .
C73 C78 C77 119.9(4) . .
C73 C78 H78 120.0 . .
C77 C78 H78 120.0 . .
C73 C79 H79A 109.5 . .
C73 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C73 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C76 C80 H80A 109.5 . .
C76 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C76 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C82 C81 C83 117.3(4) . .
C82 C81 C84 120.9(3) . .
C83 C81 C84 121.8(3) . .
C81 C82 C83 120.4(3) . 2_757
C81 C82 H82 119.8 . .
C83 C82 H82 119.8 2_757 .
C82 C83 C81 122.2(4) 2_757 .
C82 C83 H83 118.9 2_757 .
C81 C83 H83 118.9 . .
C81 C84 H84A 109.5 . .
C81 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C81 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C86 C85 C90 117.8(7) . .
C86 C85 C91 124.5(9) . .
C90 C85 C91 117.6(9) . .
C87 C86 C85 124.6(8) . .
C87 C86 H86 117.7 . .
C85 C86 H86 117.7 . .
C86 C87 C88 118.9(8) . .
C86 C87 H87 120.5 . .
C88 C87 H87 120.5 . .
C89 C88 C87 115.7(8) . .
C89 C88 C92 124.2(11) . .
C87 C88 C92 119.9(10) . .
C90 C89 C88 125.2(10) . .
C90 C89 H89 117.4 . .
C88 C89 H89 117.4 . .
C89 C90 C85 117.5(9) . .
C89 C90 H90 121.3 . .
C85 C90 H90 121.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C7 1.273(4) .
N1 C37 1.449(3) .
N2 C16 1.260(3) .
N2 C38 1.456(3) .
N3 C8 1.261(4) .
N3 C43 1.459(4) .
N4 C25 1.263(4) .
N4 C44 1.459(4) .
N5 C9 1.268(4) .
N5 C49 1.464(4) .
N6 C34 1.258(4) .
N6 C50 1.453(3) .
N7 C17 1.253(3) .
N7 C55 1.466(3) .
N8 C36 1.269(3) .
N8 C56 1.453(4) .
N9 C18 1.269(3) .
N9 C61 1.460(3) .
N10 C26 1.274(4) .
N10 C62 1.467(3) .
N11 C27 1.262(3) .
N11 C67 1.458(3) .
N12 C35 1.268(3) .
N12 C68 1.467(3) .
C1 C6 1.396(4) .
C1 C2 1.403(4) .
C1 C7 1.467(4) .
C2 C3 1.387(4) .
C2 H2 0.9500 .
C3 C4 1.399(4) .
C3 C8 1.475(4) .
C4 C5 1.391(4) .
C4 H4 0.9500 .
C5 C6 1.392(4) .
C5 C9 1.471(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C15 1.387(4) .
C10 C11 1.410(4) .
C10 C16 1.469(4) .
C11 C12 1.374(4) .
C11 H11 0.9500 .
C12 C13 1.408(4) .
C12 C17 1.482(4) .
C13 C14 1.388(4) .
C13 H13 0.9500 .
C14 C15 1.399(4) .
C14 C18 1.475(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.394(4) .
C19 C24 1.396(4) .
C19 C25 1.466(4) .
C20 C21 1.382(4) .
C20 H20 0.9500 .
C21 C22 1.396(4) .
C21 C26 1.472(4) .
C22 C23 1.386(4) .
C22 H22 0.9500 .
C23 C24 1.379(4) .
C23 C27 1.475(4) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.384(4) .
C28 C29 1.398(4) .
C28 C34 1.471(4) .
C29 C30 1.386(4) .
C29 H29 0.9500 .
C30 C31 1.398(4) .
C30 C35 1.475(4) .
C31 C32 1.389(4) .
C31 H31 0.9500 .
C32 C33 1.396(4) .
C32 C36 1.461(4) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.522(4) .
C37 C42 1.530(4) .
C37 H37 1.0000 .
C38 C39 1.529(4) .
C38 H38 1.0000 .
C39 C40 1.535(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.493(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.515(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.516(4) .
C43 C48 1.527(5) .
C43 H43 1.0000 .
C44 C45 1.526(4) .
C44 H44 1.0000 .
C45 C46 1.516(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.521(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.530(5) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.510(4) .
C49 C54 1.536(4) .
C49 H49 1.0000 .
C50 C51 1.521(4) .
C50 H50 1.0000 .
C51 C52 1.521(4) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.517(5) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.518(4) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C60 1.524(4) .
C55 C56 1.528(4) .
C55 H55 1.0000 .
C56 C57 1.529(4) .
C56 H56 1.0000 .
C57 C58 1.499(5) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.514(4) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.539(4) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.521(4) .
C61 C66 1.522(4) .
C61 H61 1.0000 .
C62 C63 1.533(4) .
C62 H62 1.0000 .
C63 C64 1.520(4) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.495(5) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.520(4) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.516(4) .
C67 C72 1.537(4) .
C67 H67 1.0000 .
C68 C69 1.541(4) .
C68 H68 1.0000 .
C69 C70 1.527(4) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.530(4) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.517(4) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C78 1.350(6) .
C73 C74 1.401(6) .
C73 C79 1.493(8) .
C74 C75 1.337(7) .
C74 H74 0.9500 .
C75 C76 1.334(6) .
C75 H75 0.9500 .
C76 C77 1.381(6) .
C76 C80 1.539(8) .
C77 C78 1.351(7) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C82 1.360(5) .
C81 C83 1.377(5) .
C81 C84 1.517(6) .
C82 C83 1.371(6) 2_757
C82 H82 0.9500 .
C83 C82 1.371(6) 2_757
C83 H83 0.9500 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 C86 1.383(11) .
C85 C90 1.385(13) .
C85 C91 1.560(11) .
C86 C87 1.316(14) .
C86 H86 0.9500 .
C87 C88 1.408(13) .
C87 H87 0.9500 .
C88 C89 1.388(15) .
C88 C92 1.496(13) .
C89 C90 1.341(16) .
C89 H89 0.9500 .
C90 H90 0.9500 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
