#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/65/7106530.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_7106530
loop_
_publ_author_name
'Rhys Short'
'Mariolino Carta'
'C. Grazia Bezzu'
'Detlev Fritsch'
'Benson Kariuki'
'Neil B. McKeown'
_publ_section_title
;
 Hexaphenylbenzene-based polymers of intrinsic microporosity
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              6822
_journal_paper_doi               10.1039/c1cc11717c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C100 H52 N4 O8, 1.25(C H Cl3), 0.5(C H4 O), 7(H2 O)'
_chemical_formula_sum            'C101.75 H69.25 Cl3.75 N4 O15.5'
_chemical_formula_weight         1728.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.7630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.3119(12)
_cell_length_b                   25.9637(8)
_cell_length_c                   15.3295(4)
_cell_measurement_reflns_used    6555
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      1.47
_cell_volume                     19558.9(9)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD 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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13685
_diffrn_reflns_theta_full        20.84
_diffrn_reflns_theta_max         20.84
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.9324
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7164
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.644
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         9296
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.646
_refine_ls_R_factor_all          0.1928
_refine_ls_R_factor_gt           0.1494
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3863
_refine_ls_wR_factor_ref         0.4199
_reflns_number_gt                6555
_reflns_number_total             9296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11717c.txt
_cod_data_source_block           nbm1013
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C101.75 H69.25 Cl3.75 N4 O15.50'
_cod_database_code               7106530
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'
'-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
C1 C 0.4174(2) 0.2941(4) 0.5493(6) 0.039(3) Uani 1 1 d . . .
C2 C 0.4397(2) 0.3272(4) 0.5476(6) 0.038(3) Uani 1 1 d . . .
C3 C 0.4634(2) 0.3110(4) 0.5097(7) 0.042(3) Uani 1 1 d . . .
C4 C 0.4657(2) 0.2605(4) 0.4792(7) 0.045(3) Uani 1 1 d . . .
C5 C 0.4424(2) 0.2264(4) 0.4792(6) 0.037(3) Uani 1 1 d . . .
C6 C 0.4192(2) 0.2453(4) 0.5129(7) 0.042(3) Uani 1 1 d . . .
C7 C 0.4393(3) 0.3804(4) 0.5834(8) 0.046(3) Uani 1 1 d . . .
C8 C 0.4219(3) 0.4176(5) 0.5427(9) 0.064(4) Uani 1 1 d . . .
H8 H 0.4102 0.4085 0.4926 0.076 Uiso 1 1 calc R . .
C9 C 0.4217(3) 0.4664(7) 0.5742(11) 0.071(4) Uani 1 1 d . . .
H9 H 0.4097 0.4915 0.5475 0.085 Uiso 1 1 calc R . .
C10 C 0.4396(5) 0.4791(6) 0.6477(17) 0.111(8) Uani 1 1 d . . .
H10 H 0.4403 0.5138 0.6674 0.133 Uiso 1 1 calc R . .
C11 C 0.4561(3) 0.4435(6) 0.6919(10) 0.075(4) Uani 1 1 d . . .
H11 H 0.4672 0.4522 0.7435 0.090 Uiso 1 1 calc R . .
C12 C 0.4558(3) 0.3950(5) 0.6579(8) 0.059(4) Uani 1 1 d . . .
H12 H 0.4673 0.3697 0.6864 0.070 Uiso 1 1 calc R . .
C13 C 0.4864(2) 0.3480(4) 0.5069(7) 0.043(3) Uani 1 1 d . . .
C14 C 0.4840(3) 0.3905(5) 0.4502(8) 0.060(4) Uani 1 1 d . . .
H14 H 0.4678 0.3955 0.4129 0.072 Uiso 1 1 calc R . .
C15 C 0.5055(3) 0.4252(5) 0.4491(9) 0.060(4) Uani 1 1 d . . .
H15 H 0.5038 0.4532 0.4091 0.072 Uiso 1 1 calc R . .
C16 C 0.5285(3) 0.4209(5) 0.5018(9) 0.064(4) Uani 1 1 d . . .
H16 H 0.5423 0.4465 0.5020 0.076 Uiso 1 1 calc R . .
C17 C 0.5317(3) 0.3773(5) 0.5573(8) 0.063(4) Uani 1 1 d . . .
H17 H 0.5482 0.3720 0.5927 0.076 Uiso 1 1 calc R . .
C18 C 0.5104(3) 0.3423(4) 0.5591(7) 0.049(3) Uani 1 1 d . . .
H18 H 0.5124 0.3136 0.5975 0.059 Uiso 1 1 calc R . .
C19 C 0.4919(3) 0.2399(5) 0.4495(8) 0.050(3) Uani 1 1 d . . .
C20 C 0.5041(3) 0.2630(6) 0.3812(9) 0.075(4) Uani 1 1 d . . .
H20 H 0.4959 0.2926 0.3536 0.090 Uiso 1 1 calc R . .
C21 C 0.5281(4) 0.2434(7) 0.3523(11) 0.095(6) Uani 1 1 d . . .
H21 H 0.5362 0.2591 0.3049 0.114 Uiso 1 1 calc R . .
C22 C 0.5400(4) 0.2009(9) 0.3933(17) 0.112(8) Uani 1 1 d . . .
H22 H 0.5564 0.1877 0.3740 0.135 Uiso 1 1 calc R . .
C23 C 0.5280(4) 0.1761(8) 0.4645(13) 0.108(6) Uani 1 1 d . . .
H23 H 0.5355 0.1461 0.4927 0.130 Uiso 1 1 calc R . .
C24 C 0.5044(3) 0.1999(6) 0.4885(10) 0.064(4) Uani 1 1 d . . .
H24 H 0.4965 0.1860 0.5378 0.077 Uiso 1 1 calc R . .
C25 C 0.4442(2) 0.1747(4) 0.4429(7) 0.044(3) Uani 1 1 d . . .
C26 C 0.4506(2) 0.1656(5) 0.3576(8) 0.055(3) Uani 1 1 d . . .
H26 H 0.4538 0.1943 0.3215 0.066 Uiso 1 1 calc R . .
C27 C 0.4524(3) 0.1166(6) 0.3229(10) 0.081(5) Uani 1 1 d . . .
H27 H 0.4561 0.1111 0.2638 0.098 Uiso 1 1 calc R . .
C28 C 0.4486(5) 0.0759(6) 0.3795(17) 0.124(8) Uani 1 1 d . . .
H28 H 0.4509 0.0419 0.3583 0.149 Uiso 1 1 calc R . .
C29 C 0.4418(4) 0.0816(7) 0.4634(13) 0.095(6) Uani 1 1 d . . .
H29 H 0.4380 0.0527 0.4984 0.114 Uiso 1 1 calc R . .
C30 C 0.4407(3) 0.1313(5) 0.4951(9) 0.071(4) Uani 1 1 d . . .
H30 H 0.4375 0.1363 0.5548 0.086 Uiso 1 1 calc R . .
C31 C 0.3940(2) 0.2104(4) 0.5087(7) 0.041(3) Uani 1 1 d . . .
C32 C 0.3810(3) 0.1980(4) 0.5812(7) 0.042(3) Uani 1 1 d . . .
H32 H 0.3883 0.2107 0.6364 0.051 Uiso 1 1 calc R . .
C33 C 0.3576(2) 0.1676(4) 0.5776(6) 0.039(3) Uani 1 1 d . . .
C34 C 0.3481(2) 0.1468(4) 0.4964(7) 0.043(3) Uani 1 1 d . . .
C35 C 0.3615(2) 0.1583(4) 0.4217(7) 0.044(3) Uani 1 1 d . . .
H35 H 0.3550 0.1442 0.3666 0.052 Uiso 1 1 calc R . .
C36 C 0.3837(2) 0.1895(4) 0.4278(7) 0.040(3) Uani 1 1 d . . .
H36 H 0.3924 0.1974 0.3765 0.048 Uiso 1 1 calc R . .
C37 C 0.3190(3) 0.1385(4) 0.6374(6) 0.039(3) Uani 1 1 d . . .
C38 C 0.3095(2) 0.1168(4) 0.5583(6) 0.034(3) Uani 1 1 d . . .
C39 C 0.2834(2) 0.0960(4) 0.5483(7) 0.037(3) Uani 1 1 d . . .
C40 C 0.2665(3) 0.0969(4) 0.6162(7) 0.038(3) Uani 1 1 d . . .
C41 C 0.2763(2) 0.1205(4) 0.6945(7) 0.040(3) Uani 1 1 d . . .
C42 C 0.3019(2) 0.1432(4) 0.7037(7) 0.035(3) Uani 1 1 d . . .
C43 C 0.2735(2) 0.0751(4) 0.4629(9) 0.046(3) Uani 1 1 d . . .
C44 C 0.3095(2) 0.1691(5) 0.7814(8) 0.050(3) Uani 1 1 d . . .
C45 C 0.2322(2) 0.1167(4) 0.7393(6) 0.038(3) Uani 1 1 d . . .
C46 C 0.2133(3) 0.1341(4) 0.7997(7) 0.046(3) Uani 1 1 d . . .
H46 H 0.2196 0.1524 0.8512 0.055 Uiso 1 1 calc R . .
C47 C 0.1863(2) 0.1239(4) 0.7816(6) 0.033(3) Uani 1 1 d . . .
C48 C 0.1773(2) 0.0978(4) 0.7062(7) 0.044(3) Uani 1 1 d . . .
H48 H 0.1586 0.0896 0.6950 0.053 Uiso 1 1 calc R . .
C49 C 0.1956(3) 0.0834(4) 0.6467(6) 0.043(3) Uani 1 1 d . . .
H49 H 0.1893 0.0675 0.5930 0.051 Uiso 1 1 calc R . .
C50 C 0.2233(2) 0.0921(4) 0.6654(7) 0.039(3) Uani 1 1 d . . .
C51 C 0.1667(2) 0.1458(4) 0.8428(6) 0.036(3) Uani 1 1 d . . .
C52 C 0.1560(2) 0.1141(4) 0.9073(6) 0.033(3) Uani 1 1 d . . .
C53 C 0.1387(2) 0.1351(4) 0.9664(6) 0.040(3) Uani 1 1 d . . .
C54 C 0.1325(2) 0.1888(4) 0.9626(6) 0.032(3) Uani 1 1 d . . .
C55 C 0.1435(2) 0.2200(4) 0.8988(6) 0.035(3) Uani 1 1 d . . .
C56 C 0.1603(2) 0.1977(4) 0.8405(6) 0.034(3) Uani 1 1 d . . .
C57 C 0.1639(2) 0.0595(4) 0.9117(6) 0.039(3) Uani 1 1 d . . .
C58 C 0.1910(3) 0.0451(4) 0.9357(7) 0.045(3) Uani 1 1 d . . .
H58 H 0.2043 0.0709 0.9497 0.054 Uiso 1 1 calc R . .
C59 C 0.1984(3) -0.0057(6) 0.9389(7) 0.059(4) Uani 1 1 d . . .
H59 H 0.2168 -0.0147 0.9549 0.071 Uiso 1 1 calc R . .
C60 C 0.1792(4) -0.0445(5) 0.9191(8) 0.061(4) Uani 1 1 d . . .
H60 H 0.1846 -0.0797 0.9198 0.073 Uiso 1 1 calc R . .
C61 C 0.1533(3) -0.0312(5) 0.8991(7) 0.056(4) Uani 1 1 d . . .
H61 H 0.1402 -0.0577 0.8879 0.067 Uiso 1 1 calc R . .
C62 C 0.1445(3) 0.0197(5) 0.8940(6) 0.046(3) Uani 1 1 d . . .
H62 H 0.1259 0.0277 0.8790 0.055 Uiso 1 1 calc R . .
C63 C 0.1301(3) 0.1031(4) 1.0400(6) 0.038(3) Uani 1 1 d . . .
C64 C 0.1506(3) 0.0825(4) 1.0988(6) 0.041(3) Uani 1 1 d . . .
H64 H 0.1692 0.0885 1.0904 0.049 Uiso 1 1 calc R . .
C65 C 0.1435(3) 0.0537(4) 1.1689(7) 0.050(4) Uani 1 1 d . . .
H65 H 0.1574 0.0415 1.2104 0.060 Uiso 1 1 calc R . .
C66 C 0.1166(3) 0.0418(4) 1.1805(7) 0.043(3) Uani 1 1 d . . .
H66 H 0.1120 0.0211 1.2281 0.052 Uiso 1 1 calc R . .
C67 C 0.0974(3) 0.0606(4) 1.1217(8) 0.051(3) Uani 1 1 d . . .
H67 H 0.0789 0.0529 1.1292 0.061 Uiso 1 1 calc R . .
C68 C 0.1032(2) 0.0912(4) 1.0496(6) 0.041(3) Uani 1 1 d . . .
H68 H 0.0891 0.1032 1.0088 0.049 Uiso 1 1 calc R . .
C69 C 0.1170(3) 0.2141(4) 1.0292(7) 0.036(3) Uani 1 1 d . . .
C70 C 0.1301(3) 0.2418(4) 1.0943(7) 0.050(3) Uani 1 1 d . . .
H70 H 0.1494 0.2409 1.1004 0.060 Uiso 1 1 calc R . .
C71 C 0.0896(3) 0.2166(5) 1.0225(8) 0.058(4) Uani 1 1 d . . .
H71 H 0.0797 0.1995 0.9753 0.070 Uiso 1 1 calc R . .
C72 C 0.0751(3) 0.2440(5) 1.0843(9) 0.062(4) Uani 1 1 d . . .
H72 H 0.0558 0.2428 1.0803 0.074 Uiso 1 1 calc R . .
C73 C 0.1171(3) 0.2708(5) 1.1517(8) 0.063(4) Uani 1 1 d . . .
H73 H 0.1274 0.2907 1.1946 0.076 Uiso 1 1 calc R . .
C74 C 0.0885(3) 0.2716(5) 1.1480(9) 0.065(4) Uani 1 1 d . . .
H74 H 0.0791 0.2908 1.1889 0.078 Uiso 1 1 calc R . .
C75 C 0.1375(2) 0.2766(4) 0.8900(6) 0.038(3) Uani 1 1 d . . .
C76 C 0.1172(3) 0.2940(5) 0.8280(8) 0.058(4) Uani 1 1 d . . .
H76 H 0.1070 0.2699 0.7922 0.070 Uiso 1 1 calc R . .
C77 C 0.1117(3) 0.3476(5) 0.8177(9) 0.067(4) Uani 1 1 d . . .
H77 H 0.0980 0.3597 0.7754 0.081 Uiso 1 1 calc R . .
C78 C 0.1269(3) 0.3812(5) 0.8709(9) 0.070(4) Uani 1 1 d . . .
H78 H 0.1234 0.4170 0.8649 0.084 Uiso 1 1 calc R . .
C79 C 0.1467(3) 0.3651(4) 0.9321(9) 0.067(4) Uani 1 1 d . . .
H79 H 0.1569 0.3893 0.9678 0.081 Uiso 1 1 calc R . .
C80 C 0.1517(3) 0.3132(6) 0.9413(8) 0.071(4) Uani 1 1 d . . .
H80 H 0.1654 0.3021 0.9845 0.085 Uiso 1 1 calc R . .
C81 C 0.1753(2) 0.2317(4) 0.7783(7) 0.036(3) Uani 1 1 d . . .
C82 C 0.1690(2) 0.2302(4) 0.6891(7) 0.043(3) Uani 1 1 d . . .
H82 H 0.1534 0.2116 0.6658 0.051 Uiso 1 1 calc R . .
C83 C 0.1853(2) 0.2560(4) 0.6325(7) 0.043(3) Uani 1 1 d . . .
H83 H 0.1810 0.2553 0.5709 0.051 Uiso 1 1 calc R . .
C84 C 0.2074(2) 0.2821(4) 0.6681(7) 0.041(3) Uani 1 1 d . . .
C85 C 0.2135(2) 0.2850(4) 0.7560(7) 0.041(3) Uani 1 1 d . . .
C86 C 0.1969(2) 0.2594(4) 0.8133(7) 0.044(3) Uani 1 1 d . . .
H86 H 0.2009 0.2616 0.8749 0.053 Uiso 1 1 calc R . .
C87 C 0.2517(3) 0.3102(4) 0.6461(7) 0.042(3) Uani 1 1 d . . .
C88 C 0.2569(3) 0.3141(4) 0.7360(8) 0.049(3) Uani 1 1 d . . .
C89 C 0.2711(3) 0.3118(4) 0.5916(7) 0.042(3) Uani 1 1 d . . .
C90 C 0.2990(2) 0.3190(4) 0.6279(8) 0.041(3) Uani 1 1 d . . .
C91 C 0.3042(3) 0.3249(4) 0.7168(7) 0.041(3) Uani 1 1 d . . .
C92 C 0.2831(3) 0.3206(4) 0.7725(7) 0.043(3) Uani 1 1 d . . .
C93 C 0.2889(3) 0.3252(5) 0.8656(9) 0.053(3) Uani 1 1 d . . .
C94 C 0.2652(2) 0.3070(4) 0.5006(10) 0.045(3) Uani 1 1 d . . .
C95 C 0.3457(2) 0.3208(4) 0.6114(7) 0.038(3) Uani 1 1 d . . .
C96 C 0.3512(3) 0.3301(4) 0.6984(7) 0.041(3) Uani 1 1 d . . .
C97 C 0.3774(3) 0.3319(4) 0.7369(7) 0.045(3) Uani 1 1 d . . .
H97 H 0.3811 0.3388 0.7975 0.054 Uiso 1 1 calc R . .
C98 C 0.3973(3) 0.3235(4) 0.6849(7) 0.046(3) Uani 1 1 d . . .
H98 H 0.4156 0.3260 0.7101 0.055 Uiso 1 1 calc R . .
C99 C 0.3933(2) 0.3115(4) 0.5965(7) 0.035(3) Uani 1 1 d . . .
C100 C 0.3669(2) 0.3120(4) 0.5584(7) 0.043(3) Uani 1 1 d . . .
H100 H 0.3632 0.3064 0.4973 0.051 Uiso 1 1 calc R . .
N1 N 0.2646(2) 0.0613(4) 0.3960(8) 0.066(3) Uani 1 1 d . . .
N2 N 0.3146(2) 0.1909(5) 0.8419(8) 0.076(4) Uani 1 1 d . . .
N3 N 0.2601(2) 0.3029(4) 0.4249(8) 0.052(3) Uani 1 1 d . . .
N4 N 0.2935(2) 0.3279(5) 0.9383(8) 0.071(4) Uani 1 1 d . . .
O1 O 0.34480(15) 0.1584(3) 0.6514(4) 0.044(2) Uani 1 1 d . . .
O2 O 0.32515(17) 0.1154(3) 0.4878(4) 0.050(2) Uani 1 1 d . . .
O3 O 0.25939(16) 0.1259(3) 0.7619(4) 0.048(2) Uani 1 1 d . . .
O4 O 0.24074(16) 0.0762(3) 0.6023(4) 0.043(2) Uani 1 1 d . . .
O5 O 0.22487(17) 0.3065(3) 0.6105(5) 0.049(2) Uani 1 1 d . . .
O6 O 0.23641(16) 0.3110(3) 0.7927(5) 0.048(2) Uani 1 1 d . . .
O7 O 0.31911(16) 0.3201(3) 0.5703(5) 0.047(2) Uani 1 1 d . . .
O8 O 0.32951(17) 0.3366(3) 0.7536(5) 0.059(2) Uani 1 1 d . . .
C101 C 0.4104(3) 0.3596(5) 0.2414(8) 0.061(4) Uani 1 1 d . . .
H101 H 0.3946 0.3486 0.2007 0.073 Uiso 1 1 calc R . .
Cl1 Cl 0.43848(9) 0.36869(14) 0.1787(2) 0.0772(12) Uani 1 1 d . . .
Cl2 Cl 0.40192(8) 0.41679(13) 0.2895(2) 0.0699(11) Uani 1 1 d . . .
Cl3 Cl 0.41695(9) 0.31103(13) 0.3181(2) 0.0855(14) Uani 1 1 d . . .
C102 C 0.4972(2) 0.2043(5) 0.7745(13) 0.12(3) Uani 0.25 1 d PDU . .
H102 H 0.4905 0.1977 0.8332 0.145 Uiso 0.25 1 calc PR . .
Cl4 Cl 0.52751(9) 0.2394(3) 0.7886(4) 0.069(2) Uani 0.50 1 d PDU . .
Cl5 Cl 0.5033(3) 0.1451(4) 0.7254(11) 0.134(9) Uani 0.25 1 d PDU . .
C103 C 0.2199(4) 0.0394(7) 0.2123(12) 0.032(5) Uiso 0.50 1 d PD . .
H10A H 0.2225 0.0050 0.2382 0.047 Uiso 0.50 1 calc PR . .
H10B H 0.2101 0.0364 0.1543 0.047 Uiso 0.50 1 calc PR . .
H10C H 0.2094 0.0607 0.2500 0.047 Uiso 0.50 1 calc PR . .
O9 O 0.2460(4) 0.0628(7) 0.2042(12) 0.083(6) Uiso 0.50 1 d PD . .
O10 O 0.3269(4) 0.0054(7) 0.1458(11) 0.073(5) Uiso 0.50 1 d P . .
O11 O 0.3960(3) 0.0062(5) 0.3004(9) 0.046(4) Uiso 0.50 1 d P . .
O12 O 0.3133(3) 0.0882(5) 0.2457(8) 0.038(3) Uiso 0.50 1 d P . .
O13 O 0.3768(4) -0.0915(6) 0.3505(11) 0.069(5) Uiso 0.50 1 d P . .
O14 O 0.2733(6) -0.1481(12) 0.4882(18) 0.144(10) Uiso 0.50 1 d P . .
O15 O 0.2662(4) 0.0519(7) 0.0554(12) 0.085(6) Uiso 0.50 1 d P . .
O16 O 0.2967(7) -0.0643(12) 0.422(2) 0.159(11) Uiso 0.50 1 d P . .
O17 O 0.4175(5) -0.0967(9) 0.2350(15) 0.114(8) Uiso 0.50 1 d P . .
O18 O 0.4822(4) -0.0462(7) 0.4709(12) 0.081(6) Uiso 0.50 1 d P . .
O19 O 0.4441(5) -0.0545(9) 0.5964(14) 0.102(7) Uiso 0.50 1 d P . .
O20 O 0.4144(5) -0.0608(8) 0.4550(14) 0.104(7) Uiso 0.50 1 d P . .
O21 O 0.3604(5) -0.0382(8) 0.1091(14) 0.101(7) Uiso 0.50 1 d P . .
O22 O 0.4803(10) -0.0052(18) 0.671(3) 0.226(17) Uiso 0.50 1 d P . .
O23 O 0.3187(5) -0.0230(9) 0.3192(15) 0.115(8) Uiso 0.50 1 d P . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C6 C1 C2 118.5(10) . . ?
C6 C1 C99 122.9(10) . . ?
C2 C1 C99 118.4(9) . . ?
C1 C2 C3 120.2(10) . . ?
C1 C2 C7 122.2(10) . . ?
C3 C2 C7 117.6(10) . . ?
C4 C3 C2 120.5(10) . . ?
C4 C3 C13 121.0(10) . . ?
C2 C3 C13 118.5(10) . . ?
C3 C4 C5 119.2(10) . . ?
C3 C4 C19 121.9(11) . . ?
C5 C4 C19 118.9(10) . . ?
C6 C5 C4 117.6(10) . . ?
C6 C5 C25 123.2(10) . . ?
C4 C5 C25 119.2(10) . . ?
C5 C6 C1 123.7(10) . . ?
C5 C6 C31 117.8(10) . . ?
C1 C6 C31 118.5(10) . . ?
C12 C7 C8 118.1(11) . . ?
C12 C7 C2 121.9(11) . . ?
C8 C7 C2 120.0(12) . . ?
C9 C8 C7 120.4(14) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 118.6(15) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 122.9(14) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 C11 C10 116.4(16) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C11 C12 C7 123.4(14) . . ?
C11 C12 H12 118.3 . . ?
C7 C12 H12 118.3 . . ?
C18 C13 C14 117.8(11) . . ?
C18 C13 C3 122.1(10) . . ?
C14 C13 C3 120.1(10) . . ?
C15 C14 C13 119.5(12) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 123.0(13) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C15 C16 C17 118.4(13) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 119.1(12) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C13 C18 C17 122.1(11) . . ?
C13 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C24 C19 C20 117.8(13) . . ?
C24 C19 C4 121.4(12) . . ?
C20 C19 C4 120.8(13) . . ?
C19 C20 C21 120.9(17) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 119.2(16) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 121.5(17) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 113.9(18) . . ?
C24 C23 H23 123.0 . . ?
C22 C23 H23 123.0 . . ?
C19 C24 C23 126.6(16) . . ?
C19 C24 H24 116.7 . . ?
C23 C24 H24 116.7 . . ?
C26 C25 C30 116.7(11) . . ?
C26 C25 C5 122.7(10) . . ?
C30 C25 C5 120.5(10) . . ?
C27 C26 C25 123.0(13) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C26 C27 C28 116.3(15) . . ?
C26 C27 H27 121.9 . . ?
C28 C27 H27 121.9 . . ?
C29 C28 C27 124.2(15) . . ?
C29 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
C28 C29 C30 117.0(16) . . ?
C28 C29 H29 121.5 . . ?
C30 C29 H29 121.5 . . ?
C29 C30 C25 122.6(13) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
C32 C31 C36 117.8(11) . . ?
C32 C31 C6 122.4(10) . . ?
C36 C31 C6 119.7(9) . . ?
C31 C32 C33 122.8(10) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
O1 C33 C32 120.4(9) . . ?
O1 C33 C34 121.7(11) . . ?
C32 C33 C34 117.9(10) . . ?
O2 C34 C35 118.8(10) . . ?
O2 C34 C33 121.3(10) . . ?
C35 C34 C33 119.9(12) . . ?
C36 C35 C34 120.1(11) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 121.4(10) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
O1 C37 C42 117.8(10) . . ?
O1 C37 C38 122.1(9) . . ?
C42 C37 C38 120.0(12) . . ?
O2 C38 C37 121.9(10) . . ?
O2 C38 C39 118.3(9) . . ?
C37 C38 C39 119.7(10) . . ?
C40 C39 C38 121.2(10) . . ?
C40 C39 C43 120.2(11) . . ?
C38 C39 C43 118.6(9) . . ?
O4 C40 C39 118.8(9) . . ?
O4 C40 C41 123.4(10) . . ?
C39 C40 C41 117.8(12) . . ?
O3 C41 C42 118.5(10) . . ?
O3 C41 C40 119.9(11) . . ?
C42 C41 C40 121.3(10) . . ?
C37 C42 C41 119.6(11) . . ?
C37 C42 C44 122.3(11) . . ?
C41 C42 C44 118.2(10) . . ?
N1 C43 C39 175.6(13) . . ?
N2 C44 C42 176.9(14) . . ?
C50 C45 O3 122.4(10) . . ?
C50 C45 C46 120.7(11) . . ?
O3 C45 C46 116.9(9) . . ?
C47 C46 C45 118.8(10) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 120.2(10) . . ?
C46 C47 C51 117.7(10) . . ?
C48 C47 C51 122.0(10) . . ?
C47 C48 C49 120.1(11) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 120.2(10) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 119.8(10) . . ?
C45 C50 O4 123.1(11) . . ?
C49 C50 O4 117.0(10) . . ?
C56 C51 C52 119.0(9) . . ?
C56 C51 C47 120.4(9) . . ?
C52 C51 C47 120.5(9) . . ?
C53 C52 C51 120.4(9) . . ?
C53 C52 C57 121.1(9) . . ?
C51 C52 C57 118.5(9) . . ?
C52 C53 C54 119.4(9) . . ?
C52 C53 C63 119.9(10) . . ?
C54 C53 C63 120.1(9) . . ?
C55 C54 C53 119.7(9) . . ?
C55 C54 C69 118.2(8) . . ?
C53 C54 C69 121.8(9) . . ?
C56 C55 C54 119.2(9) . . ?
C56 C55 C75 118.2(9) . . ?
C54 C55 C75 122.6(9) . . ?
C51 C56 C55 122.3(9) . . ?
C51 C56 C81 117.1(9) . . ?
C55 C56 C81 120.2(9) . . ?
C58 C57 C62 117.9(10) . . ?
C58 C57 C52 120.7(10) . . ?
C62 C57 C52 121.4(10) . . ?
C59 C58 C57 120.6(12) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 121.1(13) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C61 C60 C59 118.6(12) . . ?
C61 C60 H60 120.7 . . ?
C59 C60 H60 120.7 . . ?
C60 C61 C62 123.1(13) . . ?
C60 C61 H61 118.5 . . ?
C62 C61 H61 118.5 . . ?
C61 C62 C57 118.7(12) . . ?
C61 C62 H62 120.7 . . ?
C57 C62 H62 120.7 . . ?
C68 C63 C64 119.6(9) . . ?
C68 C63 C53 122.8(10) . . ?
C64 C63 C53 117.5(11) . . ?
C65 C64 C63 119.2(11) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C64 C65 C66 122.0(11) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 H65 119.0 . . ?
C67 C66 C65 117.5(10) . . ?
C67 C66 H66 121.3 . . ?
C65 C66 H66 121.3 . . ?
C66 C67 C68 123.6(12) . . ?
C66 C67 H67 118.2 . . ?
C68 C67 H67 118.2 . . ?
C63 C68 C67 118.0(10) . . ?
C63 C68 H68 121.0 . . ?
C67 C68 H68 121.0 . . ?
C71 C69 C70 116.5(11) . . ?
C71 C69 C54 122.8(10) . . ?
C70 C69 C54 120.2(11) . . ?
C69 C70 C73 123.4(13) . . ?
C69 C70 H70 118.3 . . ?
C73 C70 H70 118.3 . . ?
C69 C71 C72 121.9(13) . . ?
C69 C71 H71 119.0 . . ?
C72 C71 H71 119.0 . . ?
C74 C72 C71 120.6(14) . . ?
C74 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C70 C73 C74 120.5(12) . . ?
C70 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C72 C74 C73 116.9(12) . . ?
C72 C74 H74 121.6 . . ?
C73 C74 H74 121.6 . . ?
C80 C75 C76 117.5(11) . . ?
C80 C75 C55 122.1(11) . . ?
C76 C75 C55 120.3(10) . . ?
C75 C76 C77 120.8(12) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C78 C77 C76 117.7(13) . . ?
C78 C77 H77 121.2 . . ?
C76 C77 H77 121.2 . . ?
C79 C78 C77 122.7(12) . . ?
C79 C78 H78 118.7 . . ?
C77 C78 H78 118.7 . . ?
C78 C79 C80 118.8(13) . . ?
C78 C79 H79 120.6 . . ?
C80 C79 H79 120.6 . . ?
C79 C80 C75 122.5(13) . . ?
C79 C80 H80 118.8 . . ?
C75 C80 H80 118.8 . . ?
C86 C81 C82 120.7(10) . . ?
C86 C81 C56 117.5(9) . . ?
C82 C81 C56 121.4(10) . . ?
C81 C82 C83 120.5(11) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
C84 C83 C82 118.1(10) . . ?
C84 C83 H83 120.9 . . ?
C82 C83 H83 120.9 . . ?
C83 C84 C85 122.0(10) . . ?
C83 C84 O5 118.5(10) . . ?
C85 C84 O5 119.5(10) . . ?
C84 C85 O6 122.2(9) . . ?
C84 C85 C86 119.9(10) . . ?
O6 C85 C86 117.8(9) . . ?
C81 C86 C85 118.6(10) . . ?
C81 C86 H86 120.7 . . ?
C85 C86 H86 120.7 . . ?
C89 C87 C88 122.9(12) . . ?
C89 C87 O5 118.0(10) . . ?
C88 C87 O5 119.1(11) . . ?
C92 C88 C87 120.2(11) . . ?
C92 C88 O6 117.4(11) . . ?
C87 C88 O6 122.4(12) . . ?
C87 C89 C94 121.5(12) . . ?
C87 C89 C90 118.3(11) . . ?
C94 C89 C90 120.2(10) . . ?
C91 C90 O7 122.9(11) . . ?
C91 C90 C89 119.3(10) . . ?
O7 C90 C89 117.8(10) . . ?
O8 C91 C90 121.8(10) . . ?
O8 C91 C92 117.8(10) . . ?
C90 C91 C92 120.4(11) . . ?
C88 C92 C91 118.8(11) . . ?
C88 C92 C93 121.0(11) . . ?
C91 C92 C93 120.2(11) . . ?
N4 C93 C92 178.8(16) . . ?
N3 C94 C89 179.5(13) . . ?
C96 C95 C100 120.2(11) . . ?
C96 C95 O7 122.9(10) . . ?
C100 C95 O7 116.9(10) . . ?
C95 C96 C97 122.1(10) . . ?
C95 C96 O8 120.2(11) . . ?
C97 C96 O8 117.7(9) . . ?
C98 C97 C96 116.8(11) . . ?
C98 C97 H97 121.6 . . ?
C96 C97 H97 121.6 . . ?
C97 C98 C99 124.5(12) . . ?
C97 C98 H98 117.8 . . ?
C99 C98 H98 117.8 . . ?
C100 C99 C98 117.7(10) . . ?
C100 C99 C1 123.5(10) . . ?
C98 C99 C1 118.6(10) . . ?
C99 C100 C95 118.6(10) . . ?
C99 C100 H100 120.7 . . ?
C95 C100 H100 120.7 . . ?
C33 O1 C37 115.1(8) . . ?
C38 O2 C34 114.4(8) . . ?
C45 O3 C41 115.4(8) . . ?
C40 O4 C50 112.7(8) . . ?
C87 O5 C84 112.9(8) . . ?
C88 O6 C85 112.5(8) . . ?
C90 O7 C95 114.0(8) . . ?
C91 O8 C96 115.7(8) . . ?
Cl2 C101 Cl3 111.9(7) . . ?
Cl2 C101 Cl1 110.3(7) . . ?
Cl3 C101 Cl1 110.9(8) . . ?
Cl2 C101 H101 107.8 . . ?
Cl3 C101 H101 107.8 . . ?
Cl1 C101 H101 107.8 . . ?
Cl4 C102 Cl5 111.0(9) 2_656 . ?
Cl4 C102 Cl4 110.3(8) 2_656 . ?
Cl5 C102 Cl4 109.5(9) . . ?
Cl4 C102 H102 108.7 2_656 . ?
Cl5 C102 H102 108.7 . . ?
Cl4 C102 H102 108.7 . . ?
O9 C103 H10A 109.5 . . ?
O9 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
O9 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
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
C1 C6 1.391(15) . ?
C1 C2 1.395(15) . ?
C1 C99 1.512(15) . ?
C2 C3 1.415(15) . ?
C2 C7 1.487(16) . ?
C3 C4 1.398(15) . ?
C3 C13 1.487(16) . ?
C4 C5 1.450(16) . ?
C4 C19 1.505(17) . ?
C5 C6 1.382(15) . ?
C5 C25 1.459(15) . ?
C6 C31 1.537(16) . ?
C7 C12 1.397(18) . ?
C7 C8 1.402(18) . ?
C8 C9 1.36(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.41(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.37(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.363(19) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.382(16) . ?
C13 C14 1.403(17) . ?
C14 C15 1.393(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.341(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.417(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(17) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.327(18) . ?
C19 C20 1.385(18) . ?
C20 C21 1.40(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.44(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.390(16) . ?
C25 C30 1.401(16) . ?
C26 C27 1.386(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.39(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.36(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.38(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.365(15) . ?
C31 C36 1.409(15) . ?
C32 C33 1.395(16) . ?
C32 H32 0.9500 . ?
C33 O1 1.363(13) . ?
C33 C34 1.402(15) . ?
C34 O2 1.393(13) . ?
C34 C35 1.399(15) . ?
C35 C36 1.358(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O1 1.374(13) . ?
C37 C42 1.380(15) . ?
C37 C38 1.382(15) . ?
C38 O2 1.379(12) . ?
C38 C39 1.395(15) . ?
C39 C40 1.385(15) . ?
C39 C43 1.462(18) . ?
C40 O4 1.380(13) . ?
C40 C41 1.398(15) . ?
C41 O3 1.387(12) . ?
C41 C42 1.389(15) . ?
C42 C44 1.393(17) . ?
C43 N1 1.140(14) . ?
C44 N2 1.096(13) . ?
C45 C50 1.341(15) . ?
C45 O3 1.379(13) . ?
C45 C46 1.438(15) . ?
C46 C47 1.366(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(15) . ?
C47 C51 1.509(14) . ?
C48 C49 1.387(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(16) . ?
C49 H49 0.9500 . ?
C50 O4 1.407(12) . ?
C51 C56 1.386(14) . ?
C51 C52 1.421(14) . ?
C52 C53 1.406(15) . ?
C52 C57 1.471(15) . ?
C53 C54 1.428(14) . ?
C53 C63 1.490(15) . ?
C54 C55 1.414(14) . ?
C54 C69 1.479(15) . ?
C55 C56 1.395(14) . ?
C55 C75 1.502(15) . ?
C56 C81 1.530(15) . ?
C57 C58 1.407(16) . ?
C57 C62 1.417(15) . ?
C58 C59 1.366(17) . ?
C58 H58 0.9500 . ?
C59 C60 1.398(18) . ?
C59 H59 0.9500 . ?
C60 C61 1.338(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(17) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.378(15) . ?
C63 C64 1.405(16) . ?
C64 C65 1.380(16) . ?
C64 H64 0.9500 . ?
C65 C66 1.385(16) . ?
C65 H65 0.9500 . ?
C66 C67 1.343(16) . ?
C66 H66 0.9500 . ?
C67 C68 1.410(15) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C71 1.347(16) . ?
C69 C70 1.351(15) . ?
C70 C73 1.358(17) . ?
C70 H70 0.9500 . ?
C71 C72 1.424(17) . ?
C71 H71 0.9500 . ?
C72 C74 1.340(18) . ?
C72 H72 0.9500 . ?
C73 C74 1.408(19) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.387(17) . ?
C75 C76 1.396(16) . ?
C76 C77 1.424(18) . ?
C76 H76 0.9500 . ?
C77 C78 1.372(19) . ?
C77 H77 0.9500 . ?
C78 C79 1.36(2) . ?
C78 H78 0.9500 . ?
C79 C80 1.374(18) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.361(15) . ?
C81 C82 1.377(14) . ?
C82 C83 1.402(15) . ?
C82 H82 0.9500 . ?
C83 C84 1.358(16) . ?
C83 H83 0.9500 . ?
C84 C85 1.358(15) . ?
C84 O5 1.433(13) . ?
C85 O6 1.395(13) . ?
C85 C86 1.412(15) . ?
C86 H86 0.9500 . ?
C87 C89 1.322(16) . ?
C87 C88 1.385(16) . ?
C87 O5 1.393(14) . ?
C88 C92 1.376(17) . ?
C88 O6 1.389(14) . ?
C89 C94 1.407(18) . ?
C89 C90 1.449(17) . ?
C90 C91 1.375(15) . ?
C90 O7 1.382(13) . ?
C91 O8 1.359(14) . ?
C91 C92 1.404(16) . ?
C92 C93 1.436(18) . ?
C93 N4 1.122(14) . ?
C94 N3 1.173(14) . ?
C95 C96 1.359(15) . ?
C95 C100 1.394(15) . ?
C95 O7 1.409(14) . ?
C96 C97 1.373(16) . ?
C96 O8 1.430(13) . ?
C97 C98 1.335(15) . ?
C97 H97 0.9500 . ?
C98 C99 1.389(15) . ?
C98 H98 0.9500 . ?
C99 C100 1.382(16) . ?
C100 H100 0.9500 . ?
C101 Cl2 1.726(13) . ?
C101 Cl3 1.736(12) . ?
C101 Cl1 1.764(13) . ?
C101 H101 1.0000 . ?
C102 Cl4 1.747(11) 2_656 ?
C102 Cl5 1.749(11) . ?
C102 Cl4 1.750(11) . ?
C102 H102 1.0000 . ?
C103 O9 1.438(10) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
