#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:58:16 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179606 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/70/4507062.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_4507062
loop_
_publ_author_name
'Natarajan, Palani'
'Bajpai, Alankriti'
'Venugopalan, Paloth'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Pseudopolymorphism of a Highly Adaptable Tetraarylpyrene Host that
 Exhibits Abundant Solid-State Guest Inclusion
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6134
_journal_paper_doi               10.1021/cg3012684
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C52 H50 O4, 2.5(C12 H22)'
_chemical_formula_sum            'C82 H105 O4'
_chemical_formula_weight         1154.66
_chemical_name_common
tetra(2,6-dimethyl-4-methoxyphenyl)pyrene-Cyclododecene1
_chemical_name_systematic
;
 tetra(2,6-dimethyl-4-methoxyphenyl)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                95.462(4)
_cell_angle_beta                 103.095(3)
_cell_angle_gamma                110.062(3)
_cell_formula_units_Z            2
_cell_length_a                   11.858(2)
_cell_length_b                   16.972(3)
_cell_length_c                   19.789(3)
_cell_measurement_reflns_used    1065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.89
_cell_measurement_theta_min      2.29
_cell_volume                     3578.0(10)
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.1464
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18720
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         12365
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.2744
_refine_ls_R_factor_gt           0.0882
_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)+(0.0110P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                3443
_reflns_number_total             12365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3012684_si_001.cif
_cod_data_source_block           TPCD1
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4507062
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
O1 O -0.1309(3) 0.9339(2) 0.1454(2) 0.1549(15) Uani 1 1 d . . .
O2 O 0.7079(4) 0.6753(3) 0.2848(2) 0.1524(15) Uani 1 1 d . . .
O3 O 0.4611(5) 0.9254(3) 0.0699(2) 0.211(2) Uani 1 1 d . . .
O4 O 0.2913(4) 0.4685(2) 0.48468(17) 0.1282(13) Uani 1 1 d . . .
C1 C -0.1419(4) 0.5829(3) -0.0053(2) 0.0871(14) Uani 1 1 d . . .
H1 H -0.1783 0.6225 0.0018 0.104 Uiso 1 1 calc R . .
C2 C -0.0182(4) 0.6003(3) 0.0368(2) 0.0753(12) Uani 1 1 d . . .
C3 C 0.0532(4) 0.6758(3) 0.0888(2) 0.0725(12) Uani 1 1 d . . .
C4 C 0.1708(4) 0.6861(2) 0.1268(2) 0.0790(13) Uani 1 1 d . . .
H4 H 0.2169 0.7361 0.1601 0.095 Uiso 1 1 calc R . .
C5 C 0.2256(4) 0.6270(3) 0.1189(2) 0.0721(12) Uani 1 1 d . . .
C6 C 0.1573(4) 0.5507(3) 0.0672(2) 0.0720(12) Uani 1 1 d . . .
C7 C 0.2069(4) 0.4866(3) 0.0537(2) 0.0827(13) Uani 1 1 d . . .
H7 H 0.2869 0.4944 0.0799 0.099 Uiso 1 1 calc R . .
C8 C 0.0353(4) 0.5373(2) 0.02663(19) 0.0700(12) Uani 1 1 d . . .
C9 C 0.3513(5) 0.6402(3) 0.1641(3) 0.0718(12) Uani 1 1 d . . .
C10 C 0.4561(6) 0.6692(3) 0.1391(3) 0.0902(14) Uani 1 1 d . . .
C11 C 0.5738(5) 0.6815(3) 0.1814(3) 0.1132(18) Uani 1 1 d . . .
H11 H 0.6438 0.7025 0.1649 0.136 Uiso 1 1 calc R . .
C12 C 0.5852(6) 0.6624(3) 0.2479(4) 0.1058(17) Uani 1 1 d . . .
C13 C 0.4846(6) 0.6349(3) 0.2740(2) 0.0946(15) Uani 1 1 d . . .
H13 H 0.4941 0.6246 0.3198 0.113 Uiso 1 1 calc R . .
C14 C 0.3686(5) 0.6228(3) 0.2314(3) 0.0815(13) Uani 1 1 d . . .
C15 C 0.2568(4) 0.5866(2) 0.2597(2) 0.1073(15) Uani 1 1 d . . .
H15A H 0.2023 0.5318 0.2313 0.161 Uiso 1 1 calc R . .
H15B H 0.2126 0.6246 0.2580 0.161 Uiso 1 1 calc R . .
H15C H 0.2846 0.5803 0.3076 0.161 Uiso 1 1 calc R . .
C16 C 0.4453(4) 0.6900(3) 0.0641(2) 0.1351(19) Uani 1 1 d . . .
H16A H 0.5275 0.7171 0.0587 0.203 Uiso 1 1 calc R . .
H16B H 0.4009 0.7277 0.0575 0.203 Uiso 1 1 calc R . .
H16C H 0.4011 0.6381 0.0297 0.203 Uiso 1 1 calc R . .
C17 C 0.7294(5) 0.6555(4) 0.3505(3) 0.188(3) Uani 1 1 d . . .
H17A H 0.7149 0.6945 0.3827 0.282 Uiso 1 1 calc R . .
H17B H 0.8143 0.6597 0.3664 0.282 Uiso 1 1 calc R . .
H17C H 0.6740 0.5982 0.3487 0.282 Uiso 1 1 calc R . .
C18 C 0.0036(4) 0.7442(3) 0.1017(3) 0.0770(13) Uani 1 1 d . . .
C19 C -0.0472(4) 0.7484(3) 0.1581(3) 0.0925(15) Uani 1 1 d . . .
C20 C -0.0915(4) 0.8127(3) 0.1700(3) 0.1032(16) Uani 1 1 d . . .
H20 H -0.1262 0.8156 0.2074 0.124 Uiso 1 1 calc R . .
C21 C -0.0843(5) 0.8726(3) 0.1266(3) 0.1047(18) Uani 1 1 d . . .
C22 C -0.0359(5) 0.8678(3) 0.0701(3) 0.1072(17) Uani 1 1 d . . .
H22 H -0.0314 0.9079 0.0409 0.129 Uiso 1 1 calc R . .
C23 C 0.0064(4) 0.8018(3) 0.0574(3) 0.0928(15) Uani 1 1 d . . .
C24 C 0.0576(4) 0.8005(3) -0.0055(2) 0.1316(18) Uani 1 1 d . . .
H24A H 0.1348 0.7917 0.0075 0.197 Uiso 1 1 calc R . .
H24B H 0.0721 0.8540 -0.0212 0.197 Uiso 1 1 calc R . .
H24C H -0.0015 0.7550 -0.0430 0.197 Uiso 1 1 calc R . .
C25 C -0.0532(4) 0.6857(3) 0.2072(3) 0.1348(19) Uani 1 1 d . . .
H25A H -0.1024 0.6929 0.2379 0.202 Uiso 1 1 calc R . .
H25B H 0.0298 0.6956 0.2350 0.202 Uiso 1 1 calc R . .
H25C H -0.0907 0.6286 0.1801 0.202 Uiso 1 1 calc R . .
C26 C -0.1203(6) 0.9983(4) 0.1091(4) 0.240(4) Uani 1 1 d . . .
H26A H -0.0335 1.0312 0.1152 0.360 Uiso 1 1 calc R . .
H26B H -0.1586 1.0344 0.1265 0.360 Uiso 1 1 calc R . .
H26C H -0.1612 0.9752 0.0599 0.360 Uiso 1 1 calc R . .
C27 C 0.4844(4) 0.9635(2) 0.4729(2) 0.0678(11) Uani 1 1 d . . .
C28 C 0.4898(3) 0.9723(2) 0.4039(2) 0.0698(12) Uani 1 1 d . . .
C29 C 0.4602(4) 0.9002(3) 0.3516(2) 0.0720(12) Uani 1 1 d . . .
C30 C 0.4258(4) 0.8214(3) 0.3713(2) 0.0871(14) Uani 1 1 d . . .
H30 H 0.4066 0.7736 0.3373 0.105 Uiso 1 1 calc R . .
C31 C 0.4181(4) 0.8090(3) 0.4381(2) 0.0745(12) Uani 1 1 d . . .
C32 C 0.4484(3) 0.8802(2) 0.4903(2) 0.0663(11) Uani 1 1 d . . .
C33 C 0.4437(4) 0.8731(2) 0.5613(2) 0.0811(13) Uani 1 1 d . . .
H33 H 0.4210 0.8195 0.5736 0.097 Uiso 1 1 calc R . .
C34 C 0.5284(4) 1.0570(3) 0.3891(2) 0.0812(13) Uani 1 1 d . . .
H34 H 0.5346 1.0644 0.3439 0.097 Uiso 1 1 calc R . .
C35 C 0.3814(5) 0.7197(3) 0.4543(2) 0.0750(13) Uani 1 1 d . . .
C36 C 0.2566(5) 0.6683(3) 0.4396(2) 0.0807(14) Uani 1 1 d . . .
C37 C 0.2215(4) 0.5828(3) 0.4497(2) 0.0844(14) Uani 1 1 d . . .
H37 H 0.1375 0.5481 0.4403 0.101 Uiso 1 1 calc R . .
C38 C 0.3135(6) 0.5513(3) 0.4737(2) 0.0934(16) Uani 1 1 d . . .
C39 C 0.4380(5) 0.6025(3) 0.4871(2) 0.0958(15) Uani 1 1 d . . .
H39 H 0.4989 0.5802 0.5022 0.115 Uiso 1 1 calc R . .
C40 C 0.4733(5) 0.6869(3) 0.4782(2) 0.0896(15) Uani 1 1 d . . .
C41 C 0.6105(4) 0.7437(3) 0.4956(2) 0.1297(19) Uani 1 1 d . . .
H41A H 0.6307 0.7885 0.5350 0.195 Uiso 1 1 calc R . .
H41B H 0.6271 0.7682 0.4554 0.195 Uiso 1 1 calc R . .
H41C H 0.6606 0.7103 0.5074 0.195 Uiso 1 1 calc R . .
C42 C 0.1530(4) 0.7003(2) 0.4138(2) 0.1138(16) Uani 1 1 d . . .
H42A H 0.1585 0.7450 0.4495 0.171 Uiso 1 1 calc R . .
H42B H 0.0736 0.6541 0.4043 0.171 Uiso 1 1 calc R . .
H42C H 0.1612 0.7219 0.3714 0.171 Uiso 1 1 calc R . .
C43 C 0.1659(5) 0.4104(3) 0.4653(3) 0.141(2) Uani 1 1 d . . .
H43A H 0.1199 0.4309 0.4920 0.211 Uiso 1 1 calc R . .
H43B H 0.1632 0.3555 0.4750 0.211 Uiso 1 1 calc R . .
H43C H 0.1293 0.4053 0.4158 0.211 Uiso 1 1 calc R . .
C44 C 0.4652(5) 0.9084(2) 0.2782(2) 0.0714(12) Uani 1 1 d . . .
C45 C 0.3616(5) 0.9145(2) 0.2309(3) 0.0872(14) Uani 1 1 d . . .
C46 C 0.3636(5) 0.9210(2) 0.1611(3) 0.1005(16) Uani 1 1 d . . .
H46 H 0.2960 0.9258 0.1295 0.121 Uiso 1 1 calc R . .
C47 C 0.4652(6) 0.9203(3) 0.1391(3) 0.1058(19) Uani 1 1 d . . .
C48 C 0.5644(6) 0.9132(3) 0.1854(3) 0.1061(17) Uani 1 1 d . . .
H48 H 0.6317 0.9118 0.1694 0.127 Uiso 1 1 calc R . .
C49 C 0.5681(5) 0.9081(2) 0.2557(3) 0.0953(16) Uani 1 1 d . . .
C50 C 0.6811(4) 0.9025(3) 0.3062(3) 0.1298(19) Uani 1 1 d . . .
H50A H 0.7106 0.9469 0.3472 0.195 Uiso 1 1 calc R . .
H50B H 0.7460 0.9094 0.2831 0.195 Uiso 1 1 calc R . .
H50C H 0.6581 0.8479 0.3202 0.195 Uiso 1 1 calc R . .
C51 C 0.2480(4) 0.9140(2) 0.2535(2) 0.1146(16) Uani 1 1 d . . .
H51A H 0.1839 0.9121 0.2131 0.172 Uiso 1 1 calc R . .
H51B H 0.2702 0.9649 0.2875 0.172 Uiso 1 1 calc R . .
H51C H 0.2179 0.8649 0.2743 0.172 Uiso 1 1 calc R . .
C52 C 0.4919(15) 0.9185(6) 0.0303(4) 0.516(13) Uani 1 1 d . . .
H52A H 0.5551 0.9715 0.0292 0.774 Uiso 1 1 calc R . .
H52B H 0.4246 0.9016 -0.0123 0.774 Uiso 1 1 calc R . .
H52C H 0.5270 0.8753 0.0340 0.774 Uiso 1 1 calc R . .
C53 C 0.1175(16) 0.5478(14) 0.7166(10) 0.221(13) Uani 0.534(9) 1 d PD A 1
H53A H 0.0347 0.5419 0.7104 0.265 Uiso 0.534(9) 1 calc PR A 1
C54 C 0.2028(16) 0.5670(11) 0.7782(10) 0.170(7) Uani 0.534(9) 1 d PD A 1
H54A H 0.2849 0.5736 0.7807 0.204 Uiso 0.534(9) 1 calc PR A 1
C55 C 0.1620(17) 0.5777(12) 0.8437(9) 0.34(3) Uani 0.534(9) 1 d PD A 1
H55A H 0.2376 0.6021 0.8826 0.404 Uiso 0.534(9) 1 calc PR A 1
H55B H 0.1176 0.5206 0.8504 0.404 Uiso 0.534(9) 1 calc PR A 1
C56 C 0.0828(14) 0.6284(9) 0.8536(11) 0.181(9) Uani 0.534(9) 1 d PD A 1
H56A H 0.0615 0.6258 0.8981 0.217 Uiso 0.534(9) 1 calc PR A 1
H56B H 0.0077 0.6119 0.8148 0.217 Uiso 0.534(9) 1 calc PR A 1
C57 C 0.1796(15) 0.7148(9) 0.8534(12) 0.299(19) Uani 0.534(9) 1 d PD A 1
H57A H 0.2414 0.7039 0.8332 0.358 Uiso 0.534(9) 1 calc PR A 1
H57B H 0.2219 0.7425 0.9023 0.358 Uiso 0.534(9) 1 calc PR A 1
C58 C 0.1401(14) 0.7792(9) 0.8156(10) 0.169(9) Uani 0.534(9) 1 d PD A 1
H58A H 0.0666 0.7521 0.7756 0.203 Uiso 0.534(9) 1 calc PR A 1
H58B H 0.1277 0.8209 0.8471 0.203 Uiso 0.534(9) 1 calc PR A 1
C59 C 0.2593(16) 0.8162(14) 0.7935(9) 0.59(4) Uani 0.534(9) 1 d PD A 1
H59A H 0.3151 0.8654 0.8297 0.710 Uiso 0.534(9) 1 calc PR A 1
H59B H 0.2977 0.7740 0.7955 0.710 Uiso 0.534(9) 1 calc PR A 1
C60 C 0.258(2) 0.8440(11) 0.7233(11) 0.44(3) Uani 0.534(9) 1 d PD A 1
H60A H 0.2009 0.8727 0.7106 0.523 Uiso 0.534(9) 1 calc PR A 1
H60B H 0.3411 0.8797 0.7216 0.523 Uiso 0.534(9) 1 calc PR A 1
C61 C 0.2127(17) 0.7562(13) 0.6791(8) 0.276(16) Uani 0.534(9) 1 d PD A 1
H61A H 0.1829 0.7615 0.6306 0.331 Uiso 0.534(9) 1 calc PR A 1
H61B H 0.1402 0.7214 0.6924 0.331 Uiso 0.534(9) 1 calc PR A 1
C62 C 0.2953(13) 0.7049(11) 0.6790(11) 0.35(2) Uani 0.534(9) 1 d PD A 1
H62A H 0.3342 0.6995 0.7261 0.417 Uiso 0.534(9) 1 calc PR A 1
H62B H 0.3581 0.7270 0.6544 0.417 Uiso 0.534(9) 1 calc PR A 1
C63 C 0.1898(19) 0.6225(12) 0.6373(8) 0.60(5) Uani 0.534(9) 1 d PD A 1
H63A H 0.1122 0.6300 0.6369 0.719 Uiso 0.534(9) 1 calc PR A 1
H63B H 0.1945 0.6180 0.5888 0.719 Uiso 0.534(9) 1 calc PR A 1
C64 C 0.177(3) 0.5369(12) 0.6576(12) 0.36(3) Uani 0.534(9) 1 d PD A 1
H64A H 0.2575 0.5319 0.6747 0.432 Uiso 0.534(9) 1 calc PR A 1
H64B H 0.1228 0.4893 0.6196 0.432 Uiso 0.534(9) 1 calc PR A 1
C53' C 0.160(2) 0.6417(8) 0.8622(9) 0.56(4) Uani 0.466(9) 1 d PD A 2
H53C H 0.2471 0.6585 0.8631 0.668 Uiso 0.466(9) 1 calc PR A 2
H53D H 0.1567 0.6482 0.9109 0.668 Uiso 0.466(9) 1 calc PR A 2
C54' C 0.0954(16) 0.5481(8) 0.8298(8) 0.117(6) Uani 0.466(9) 1 d PD A 2
H54C H 0.0151 0.5251 0.8397 0.140 Uiso 0.466(9) 1 calc PR A 2
H54D H 0.1459 0.5169 0.8496 0.140 Uiso 0.466(9) 1 calc PR A 2
C55' C 0.0773(13) 0.5384(15) 0.7507(7) 0.201(12) Uani 0.466(9) 1 d PD A 2
H55C H 0.0045 0.4869 0.7282 0.241 Uiso 0.466(9) 1 calc PR A 2
H55D H 0.0578 0.5861 0.7357 0.241 Uiso 0.466(9) 1 calc PR A 2
C56' C 0.184(2) 0.5338(16) 0.7224(13) 0.287(18) Uani 0.466(9) 1 d PD A 2
H56C H 0.1791 0.4754 0.7147 0.345 Uiso 0.466(9) 1 calc PR A 2
H56D H 0.2632 0.5688 0.7561 0.345 Uiso 0.466(9) 1 calc PR A 2
C57' C 0.1725(19) 0.5662(12) 0.6533(10) 0.196(12) Uani 0.466(9) 1 d PD A 2
H57C H 0.0925 0.5725 0.6400 0.235 Uiso 0.466(9) 1 calc PR A 2
H57D H 0.1710 0.5226 0.6172 0.235 Uiso 0.466(9) 1 calc PR A 2
C58' C 0.2738(15) 0.6504(12) 0.6520(12) 0.236(14) Uani 0.466(9) 1 d PD A 2
H58C H 0.3357 0.6725 0.6976 0.284 Uiso 0.466(9) 1 calc PR A 2
H58D H 0.3154 0.6422 0.6165 0.284 Uiso 0.466(9) 1 calc PR A 2
C59' C 0.209(2) 0.7122(15) 0.6343(10) 0.34(2) Uani 0.466(9) 1 d PD A 2
H59C H 0.2655 0.7593 0.6195 0.403 Uiso 0.466(9) 1 calc PR A 2
H59D H 0.1365 0.6830 0.5941 0.403 Uiso 0.466(9) 1 calc PR A 2
C60' C 0.1661(15) 0.7495(13) 0.6920(12) 1.13(12) Uani 0.466(9) 1 d PD A 2
H60C H 0.0857 0.7350 0.6969 1.354 Uiso 0.466(9) 1 calc PR A 2
C61' C 0.2723(16) 0.8083(12) 0.7339(10) 0.208(11) Uani 0.466(9) 1 d PDU A 2
H61C H 0.3529 0.8225 0.7294 0.250 Uiso 0.466(9) 1 calc PR A 2
C62' C 0.228(2) 0.8463(9) 0.7911(11) 0.262(17) Uani 0.466(9) 1 d PD A 2
H62C H 0.2869 0.9040 0.8124 0.315 Uiso 0.466(9) 1 calc PR A 2
H62D H 0.1471 0.8482 0.7709 0.315 Uiso 0.466(9) 1 calc PR A 2
C63' C 0.2212(16) 0.7899(11) 0.8459(8) 0.27(2) Uani 0.466(9) 1 d PD A 2
H63C H 0.2200 0.8221 0.8888 0.328 Uiso 0.466(9) 1 calc PR A 2
H63D H 0.2974 0.7785 0.8566 0.328 Uiso 0.466(9) 1 calc PR A 2
C64' C 0.1113(17) 0.7046(9) 0.8280(15) 0.28(2) Uani 0.466(9) 1 d PD A 2
H64C H 0.0445 0.7100 0.8463 0.330 Uiso 0.466(9) 1 calc PR A 2
H64D H 0.0793 0.6852 0.7772 0.330 Uiso 0.466(9) 1 calc PR A 2
C65 C 1.0520(18) -0.084(2) 0.5399(12) 0.41(3) Uani 0.50 1 d PD . 2
H65A H 1.1336 -0.0429 0.5648 0.488 Uiso 0.50 1 d PR . 2
C66 C 1.0309(17) -0.1183(12) 0.4743(13) 0.26(2) Uani 0.50 1 d PD . 2
H66A H 0.9565 -0.1677 0.4523 0.312 Uiso 0.50 1 d PR . 2
C67 C 1.1231(17) -0.0778(14) 0.4338(12) 0.209(15) Uani 0.50 1 d PD . 2
H67A H 1.1324 -0.1185 0.4005 0.251 Uiso 0.50 1 d PR . 2
H67B H 1.2036 -0.0411 0.4641 0.251 Uiso 0.50 1 d PR . 2
C68 C 1.0365(18) -0.0412(14) 0.3905(14) 0.43(3) Uani 0.50 1 d PD . 2
H68A H 0.9544 -0.0602 0.3974 0.512 Uiso 0.50 1 d PR . 2
H68B H 1.0278 -0.0508 0.3407 0.512 Uiso 0.50 1 d PR . 2
C69 C 1.1048(13) 0.0532(13) 0.4232(11) 0.249(19) Uani 0.50 1 d PD . 2
H69A H 1.1630 0.0798 0.3977 0.299 Uiso 0.50 1 d PR . 2
H69B H 1.1493 0.0616 0.4719 0.299 Uiso 0.50 1 d PR . 2
C70 C 1.008(3) 0.0935(16) 0.4105(10) 0.56(6) Uani 0.50 1 d PD . 2
H70A H 0.9278 0.0489 0.3885 0.668 Uiso 0.50 1 d PR . 2
H70B H 1.0213 0.1359 0.3812 0.668 Uiso 0.50 1 d PR . 2
C71 C 1.0230(17) 0.1337(13) 0.4855(11) 0.197(11) Uani 0.50 1 d PD . 2
H71A H 1.0392 0.1935 0.4885 0.236 Uiso 0.50 1 d PR . 2
H71B H 1.0861 0.1265 0.5215 0.236 Uiso 0.50 1 d PR . 2
C72 C 0.8928(17) 0.1028(15) 0.4960(13) 0.244(16) Uani 0.50 1 d PD . 2
H72A H 0.8544 0.0492 0.4636 0.293 Uiso 0.50 1 d PR . 2
H72B H 0.8415 0.1356 0.4850 0.293 Uiso 0.50 1 d PR . 2
C73 C 0.923(3) 0.0883(12) 0.5713(12) 0.52(4) Uani 0.50 1 d PD . 2
H73A H 0.8710 0.1102 0.5919 0.626 Uiso 0.50 1 d PR . 2
H73B H 1.0076 0.1152 0.6002 0.626 Uiso 0.50 1 d PR . 2
C74 C 0.8537(13) -0.0062(14) 0.5684(13) 0.202(10) Uani 0.50 1 d PD . 2
H74A H 0.8424 -0.0320 0.5207 0.243 Uiso 0.50 1 d PR . 2
H74B H 0.7749 -0.0276 0.5790 0.243 Uiso 0.50 1 d PR . 2
C75 C 0.959(2) -0.0273(16) 0.6130(11) 0.47(4) Uani 0.50 1 d PD . 2
H75A H 0.9323 -0.0411 0.6543 0.565 Uiso 0.50 1 d PR . 2
H75B H 1.0384 0.0192 0.6272 0.565 Uiso 0.50 1 d PR . 2
C76 C 0.948(2) -0.1132(12) 0.5756(12) 0.224(16) Uani 0.50 1 d PD . 2
H76A H 0.9646 -0.1506 0.6066 0.269 Uiso 0.50 1 d PR . 2
H76B H 0.8695 -0.1442 0.5409 0.269 Uiso 0.50 1 d PR . 2
C77 C 0.4551(6) 0.4049(6) 0.1883(5) 0.303(7) Uani 1 1 d D B 2
H77A H 0.4979 0.4665 0.2004 0.364 Uiso 1 1 calc R B 2
H77B H 0.5074 0.3799 0.2163 0.364 Uiso 1 1 calc R B 2
C78 C 0.4393(6) 0.3758(5) 0.1106(5) 0.236(5) Uani 1 1 d D B 2
H78A H 0.5213 0.3862 0.1038 0.284 Uiso 1 1 calc R B 2
H78B H 0.4039 0.4106 0.0836 0.284 Uiso 1 1 calc R B 2
C79 C 0.3574(6) 0.2824(6) 0.0807(3) 0.231(4) Uani 1 1 d D B 2
H79A H 0.3366 0.2729 0.0295 0.277 Uiso 1 1 calc R B 2
H79B H 0.2802 0.2687 0.0942 0.277 Uiso 1 1 calc R B 2
C80 C 0.4232(6) 0.2243(5) 0.1076(4) 0.322(7) Uani 1 1 d D B 2
H80A H 0.4716 0.2479 0.1564 0.387 Uiso 1 1 calc R B 2
H80B H 0.4807 0.2222 0.0802 0.387 Uiso 1 1 calc R B 2
C81 C 0.3322(8) 0.1341(5) 0.1028(5) 0.445(13) Uani 1 1 d D B 2
H81A H 0.3785 0.0975 0.1139 0.534 Uiso 1 1 calc R B 2
H81B H 0.2785 0.1121 0.0549 0.534 Uiso 1 1 calc R B 2
C82 C 0.2525(7) 0.1320(6) 0.1534(5) 0.312(7) Uani 1 1 d D B 2
H82A H 0.1675 0.1218 0.1404 0.375 Uiso 1 1 calc R B 2
C83 C 0.3250(8) 0.1473(8) 0.2201(5) 0.434(13) Uani 1 1 d D B 2
H83A H 0.4082 0.1529 0.2337 0.521 Uiso 1 1 calc R B 2
C84 C 0.2453(11) 0.1539(5) 0.2691(5) 0.511(15) Uani 1 1 d D B 2
H84A H 0.2887 0.1534 0.3168 0.613 Uiso 1 1 calc R B 2
H84B H 0.1674 0.1045 0.2545 0.613 Uiso 1 1 calc R B 2
C85 C 0.2173(7) 0.2348(6) 0.2685(5) 0.450(13) Uani 1 1 d D B 2
H85A H 0.1983 0.2450 0.2206 0.540 Uiso 1 1 calc R B 2
H85B H 0.1453 0.2285 0.2861 0.540 Uiso 1 1 calc R B 2
C86 C 0.3304(11) 0.3097(5) 0.3149(4) 0.446(11) Uani 1 1 d D B 2
H86A H 0.3197 0.3185 0.3618 0.535 Uiso 1 1 calc R B 2
H86B H 0.4041 0.2957 0.3192 0.535 Uiso 1 1 calc R B 2
C87 C 0.3517(9) 0.3922(4) 0.2868(4) 0.410(11) Uani 1 1 d D B 2
H87A H 0.4364 0.4318 0.3100 0.492 Uiso 1 1 calc R B 2
H87B H 0.2953 0.4175 0.2989 0.492 Uiso 1 1 calc R B 2
C88 C 0.3321(7) 0.3806(4) 0.2073(4) 0.285(6) Uani 1 1 d D B 2
H88A H 0.2808 0.3214 0.1860 0.342 Uiso 1 1 calc R B 2
H88B H 0.2878 0.4156 0.1883 0.342 Uiso 1 1 calc R B 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'
O O 0.0106 0.0060 '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
C26 O1 C21 118.4(5) . .
C17 O2 C12 118.8(5) . .
C52 O3 C47 150.0(12) . .
C38 O4 C43 117.6(4) . .
C7 C1 C2 122.9(4) 2_565 .
C7 C1 H1 118.5 2_565 .
C2 C1 H1 118.5 . .
C3 C2 C1 123.3(4) . .
C3 C2 C8 118.9(4) . .
C1 C2 C8 117.8(4) . .
C4 C3 C2 118.7(4) . .
C4 C3 C18 119.7(4) . .
C2 C3 C18 121.6(4) . .
C3 C4 C5 124.3(4) . .
C3 C4 H4 117.8 . .
C5 C4 H4 117.8 . .
C4 C5 C6 118.7(4) . .
C4 C5 C9 121.6(4) . .
C6 C5 C9 119.7(4) . .
C8 C6 C5 119.0(4) . .
C8 C6 C7 118.0(4) . .
C5 C6 C7 123.0(4) . .
C1 C7 C6 121.7(4) 2_565 .
C1 C7 H7 119.2 2_565 .
C6 C7 H7 119.2 . .
C6 C8 C8 120.9(5) . 2_565
C6 C8 C2 120.4(3) . .
C8 C8 C2 118.7(5) 2_565 .
C14 C9 C10 117.6(5) . .
C14 C9 C5 121.6(5) . .
C10 C9 C5 120.8(5) . .
C11 C10 C9 120.8(5) . .
C11 C10 C16 118.1(6) . .
C9 C10 C16 121.1(5) . .
C12 C11 C10 119.1(5) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C13 C12 C11 121.3(6) . .
C13 C12 O2 124.8(6) . .
C11 C12 O2 113.8(6) . .
C12 C13 C14 118.9(5) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
C13 C14 C9 122.2(5) . .
C13 C14 C15 118.1(5) . .
C9 C14 C15 119.7(5) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16A 109.5 . .
C10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O2 C17 H17A 109.5 . .
O2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 120.0(5) . .
C23 C18 C3 120.1(5) . .
C19 C18 C3 119.9(4) . .
C20 C19 C18 119.4(5) . .
C20 C19 C25 119.2(5) . .
C18 C19 C25 121.4(4) . .
C21 C20 C19 120.4(5) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C22 C21 C20 120.4(5) . .
C22 C21 O1 125.5(6) . .
C20 C21 O1 114.1(6) . .
C21 C22 C23 119.0(5) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C18 C23 C22 120.7(5) . .
C18 C23 C24 123.3(5) . .
C22 C23 C24 116.0(5) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C19 C25 H25A 109.5 . .
C19 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C19 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O1 C26 H26A 109.5 . .
O1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C32 119.4(3) . .
C28 C27 C27 121.6(5) . 2_676
C32 C27 C27 119.0(5) . 2_676
C27 C28 C29 120.8(4) . .
C27 C28 C34 117.5(4) . .
C29 C28 C34 121.7(4) . .
C30 C29 C28 117.3(4) . .
C30 C29 C44 121.2(4) . .
C28 C29 C44 121.5(4) . .
C31 C30 C29 124.3(4) . .
C31 C30 H30 117.8 . .
C29 C30 H30 117.8 . .
C30 C31 C32 118.7(4) . .
C30 C31 C35 119.9(4) . .
C32 C31 C35 121.4(4) . .
C31 C32 C27 119.4(4) . .
C31 C32 C33 122.4(4) . .
C27 C32 C33 118.2(3) . .
C34 C33 C32 121.4(4) 2_676 .
C34 C33 H33 119.3 2_676 .
C32 C33 H33 119.3 . .
C33 C34 C28 122.3(4) 2_676 .
C33 C34 H34 118.9 2_676 .
C28 C34 H34 118.9 . .
C36 C35 C40 120.1(4) . .
C36 C35 C31 119.7(5) . .
C40 C35 C31 120.0(5) . .
C35 C36 C37 120.1(4) . .
C35 C36 C42 122.5(4) . .
C37 C36 C42 117.4(5) . .
C38 C37 C36 119.2(5) . .
C38 C37 H37 120.4 . .
C36 C37 H37 120.4 . .
C39 C38 C37 120.4(5) . .
C39 C38 O4 114.8(5) . .
C37 C38 O4 124.8(5) . .
C38 C39 C40 120.7(5) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C39 C40 C35 119.5(5) . .
C39 C40 C41 120.3(5) . .
C35 C40 C41 120.2(5) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C36 C42 H42A 109.5 . .
C36 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C36 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O4 C43 H43A 109.5 . .
O4 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O4 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C49 C44 C45 120.4(5) . .
C49 C44 C29 121.2(5) . .
C45 C44 C29 118.3(5) . .
C46 C45 C44 119.2(5) . .
C46 C45 C51 119.1(5) . .
C44 C45 C51 121.6(5) . .
C47 C46 C45 120.1(5) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C48 C47 O3 122.5(6) . .
C48 C47 C46 120.0(6) . .
O3 C47 C46 117.5(7) . .
C47 C48 C49 122.3(6) . .
C47 C48 H48 118.9 . .
C49 C48 H48 118.9 . .
C44 C49 C48 118.0(5) . .
C44 C49 C50 121.1(5) . .
C48 C49 C50 121.0(5) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C45 C51 H51A 109.5 . .
C45 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C45 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O3 C52 H52A 109.5 . .
O3 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
O3 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 C64 108.8(13) . .
C54 C53 H53A 125.6 . .
C64 C53 H53A 125.6 . .
C53 C54 C55 117.5(12) . .
C53 C54 H54A 121.3 . .
C55 C54 H54A 121.3 . .
C54 C55 C56 123.8(10) . .
C54 C55 H55A 106.4 . .
C56 C55 H55A 106.4 . .
C54 C55 H55B 106.4 . .
C56 C55 H55B 106.4 . .
H55A C55 H55B 106.5 . .
C55 C56 C57 95.9(8) . .
C55 C56 H56A 112.6 . .
C57 C56 H56A 112.6 . .
C55 C56 H56B 112.6 . .
C57 C56 H56B 112.6 . .
H56A C56 H56B 110.1 . .
C56 C57 C58 120.3(9) . .
C56 C57 H57A 107.2 . .
C58 C57 H57A 107.2 . .
C56 C57 H57B 107.2 . .
C58 C57 H57B 107.2 . .
H57A C57 H57B 106.9 . .
C59 C58 C57 95.1(8) . .
C59 C58 H58A 112.7 . .
C57 C58 H58A 112.7 . .
C59 C58 H58B 112.7 . .
C57 C58 H58B 112.7 . .
H58A C58 H58B 110.2 . .
C60 C59 C58 121.9(9) . .
C60 C59 H59A 106.9 . .
C58 C59 H59A 106.9 . .
C60 C59 H59B 106.9 . .
C58 C59 H59B 106.9 . .
H59A C59 H59B 106.7 . .
C61 C60 C59 96.8(8) . .
C61 C60 H60A 112.4 . .
C59 C60 H60A 112.4 . .
C61 C60 H60B 112.4 . .
C59 C60 H60B 112.4 . .
H60A C60 H60B 110.0 . .
C60 C61 C62 122.6(9) . .
C60 C61 H61A 106.7 . .
C62 C61 H61A 106.7 . .
C60 C61 H61B 106.7 . .
C62 C61 H61B 106.7 . .
H61A C61 H61B 106.6 . .
C61 C62 C63 95.1(8) . .
C61 C62 H62A 112.7 . .
C63 C62 H62A 112.7 . .
C61 C62 H62B 112.7 . .
C63 C62 H62B 112.7 . .
H62A C62 H62B 110.2 . .
C64 C63 C62 121.9(10) . .
C64 C63 H63A 106.9 . .
C62 C63 H63A 106.9 . .
C64 C63 H63B 106.9 . .
C62 C63 H63B 106.9 . .
H63A C63 H63B 106.7 . .
C63 C64 C53 95.5(9) . .
C63 C64 H64A 112.6 . .
C53 C64 H64A 112.6 . .
C63 C64 H64B 112.6 . .
C53 C64 H64B 112.6 . .
H64A C64 H64B 110.1 . .
C54' C53' C64' 118.6(9) . .
C54' C53' H53C 107.7 . .
C64' C53' H53C 107.7 . .
C54' C53' H53D 107.7 . .
C64' C53' H53D 107.7 . .
H53C C53' H53D 107.1 . .
C53' C54' C55' 108.4(10) . .
C53' C54' H54C 110.0 . .
C55' C54' H54C 110.0 . .
C53' C54' H54D 110.0 . .
C55' C54' H54D 110.0 . .
H54C C54' H54D 108.4 . .
C56' C55' C54' 118.1(9) . .
C56' C55' H55C 107.8 . .
C54' C55' H55C 107.8 . .
C56' C55' H55D 107.8 . .
C54' C55' H55D 107.8 . .
H55C C55' H55D 107.1 . .
C55' C56' C57' 107.9(10) . .
C55' C56' H56C 110.1 . .
C57' C56' H56C 110.1 . .
C55' C56' H56D 110.1 . .
C57' C56' H56D 110.1 . .
H56C C56' H56D 108.4 . .
C56' C57' C58' 117.2(9) . .
C56' C57' H57C 108.0 . .
C58' C57' H57C 108.0 . .
C56' C57' H57D 108.0 . .
C58' C57' H57D 108.0 . .
H57C C57' H57D 107.2 . .
C59' C58' C57' 106.7(10) . .
C59' C58' H58C 110.4 . .
C57' C58' H58C 110.4 . .
C59' C58' H58D 110.4 . .
C57' C58' H58D 110.4 . .
H58C C58' H58D 108.6 . .
C60' C59' C58' 117.6(9) . .
C60' C59' H59C 107.9 . .
C58' C59' H59C 107.9 . .
C60' C59' H59D 107.9 . .
C58' C59' H59D 107.9 . .
H59C C59' H59D 107.2 . .
C61' C60' C59' 102.8(18) . .
C61' C60' H60C 128.6 . .
C59' C60' H60C 128.6 . .
C60' C61' C62' 102.6(18) . .
C60' C61' H61C 128.7 . .
C62' C61' H61C 128.7 . .
C63' C62' C61' 107.4(10) . .
C63' C62' H62C 110.2 . .
C61' C62' H62C 110.2 . .
C63' C62' H62D 110.2 . .
C61' C62' H62D 110.2 . .
H62C C62' H62D 108.5 . .
C62' C63' C64' 117.8(9) . .
C62' C63' H63C 107.9 . .
C64' C63' H63C 107.9 . .
C62' C63' H63D 107.9 . .
C64' C63' H63D 107.9 . .
H63C C63' H63D 107.2 . .
C53' C64' C63' 106.8(10) . .
C53' C64' H64C 110.4 . .
C63' C64' H64C 110.4 . .
C53' C64' H64D 110.4 . .
C63' C64' H64D 110.4 . .
H64C C64' H64D 108.6 . .
C71 C65 C72 90(3) 2_756 2_756
C71 C65 C66 57.1(16) 2_756 .
C72 C65 C66 42.1(14) 2_756 .
C71 C65 C70 80.7(18) 2_756 2_756
C72 C65 C70 155(4) 2_756 2_756
C66 C65 C70 138(2) . 2_756
C71 C65 C76 62.4(14) 2_756 .
C72 C65 C76 148(3) 2_756 .
C66 C65 C76 118.9(15) . .
C70 C65 C76 19.1(16) 2_756 .
C71 C65 H65A 168.8 2_756 .
C72 C65 H65A 81.9 2_756 .
C66 C65 H65A 119.1 . .
C70 C65 H65A 103.0 2_756 .
C76 C65 H65A 122.0 . .
C72 C66 C71 97(2) 2_756 2_756
C72 C66 C73 90(2) 2_756 2_756
C71 C66 C73 166(2) 2_756 2_756
C72 C66 C65 60(2) 2_756 .
C71 C66 C65 46.8(16) 2_756 .
C73 C66 C65 130(2) 2_756 .
C72 C66 C67 73.4(17) 2_756 .
C71 C66 C67 166(2) 2_756 .
C73 C66 C67 16.8(16) 2_756 .
C65 C66 C67 119.2(17) . .
C72 C66 H66A 141.3 2_756 .
C71 C66 H66A 72.6 2_756 .
C73 C66 H66A 109.1 2_756 .
C65 C66 H66A 119.4 . .
C67 C66 H66A 121.4 . .
C73 C67 C74 99(2) 2_756 2_756
C73 C67 C66 46(3) 2_756 .
C74 C67 C66 115.4(13) 2_756 .
C73 C67 C68 53(3) 2_756 .
C74 C67 C68 53.1(10) 2_756 .
C66 C67 C68 93.2(16) . .
C73 C67 C72 80(3) 2_756 2_756
C74 C67 C72 114.6(18) 2_756 2_756
C66 C67 C72 34.2(10) . 2_756
C68 C67 C72 121.2(18) . 2_756
C73 C67 H67A 100.7 2_756 .
C74 C67 H67A 126.9 2_756 .
C66 C67 H67A 113.5 . .
C68 C67 H67A 105.6 . .
C72 C67 H67A 117.2 2_756 .
C73 C67 H67B 148.8 2_756 .
C74 C67 H67B 67.9 2_756 .
C66 C67 H67B 112.9 . .
C68 C67 H67B 121.0 . .
C72 C67 H67B 80.7 2_756 .
H67A C67 H67B 109.8 . .
C75 C68 C73 145(2) 2_756 2_756
C75 C68 C74 76.6(14) 2_756 2_756
C73 C68 C74 72.1(14) 2_756 2_756
C75 C68 C67 133.7(14) 2_756 .
C73 C68 C67 17.8(15) 2_756 .
C74 C68 C67 57.3(9) 2_756 .
C75 C68 C69 34.1(12) 2_756 .
C73 C68 C69 111.6(17) 2_756 .
C74 C68 C69 44.1(7) 2_756 .
C67 C68 C69 100.0(9) . .
C75 C68 H68A 94.2 2_756 .
C73 C68 H68A 96.5 2_756 .
C74 C68 H68A 133.0 2_756 .
C67 C68 H68A 113.7 . .
C69 C68 H68A 109.0 . .
C75 C68 H68B 88.1 2_756 .
C73 C68 H68B 119.2 2_756 .
C74 C68 H68B 117.1 2_756 .
C67 C68 H68B 114.7 . .
C69 C68 H68B 110.9 . .
H68A C68 H68B 108.3 . .
C75 C69 C74 103(2) 2_756 2_756
C75 C69 C76 82.9(12) 2_756 2_756
C74 C69 C76 170(3) 2_756 2_756
C75 C69 C70 64.9(16) 2_756 .
C74 C69 C70 160.7(18) 2_756 .
C76 C69 C70 19.5(16) 2_756 .
C75 C69 C68 48.8(17) 2_756 .
C74 C69 C68 56.8(13) 2_756 .
C76 C69 C68 126.0(15) 2_756 .
C70 C69 C68 106.5(9) . .
C75 C69 H69A 97.0 2_756 .
C74 C69 H69A 90.4 2_756 .
C76 C69 H69A 96.9 2_756 .
C70 C69 H69A 105.6 . .
C68 C69 H69A 109.7 . .
C75 C69 H69B 152.7 2_756 .
C74 C69 H69B 69.0 2_756 .
C76 C69 H69B 102.1 2_756 .
C70 C69 H69B 114.3 . .
C68 C69 H69B 111.6 . .
H69A C69 H69B 108.9 . .
C76 C70 C65 102(3) 2_756 2_756
C76 C70 C75 95(2) 2_756 2_756
C65 C70 C75 118(3) 2_756 2_756
C76 C70 C69 64(2) 2_756 .
C65 C70 C69 111(2) 2_756 .
C75 C70 C69 34.1(10) 2_756 .
C76 C70 C71 64(3) 2_756 .
C65 C70 C71 39.5(14) 2_756 .
C75 C70 C71 129.3(18) 2_756 .
C69 C70 C71 100.8(9) . .
C76 C70 H70A 170.0 2_756 .
C65 C70 H70A 74.6 2_756 .
C75 C70 H70A 78.2 2_756 .
C69 C70 H70A 108.0 . .
C71 C70 H70A 114.0 . .
C76 C70 H70B 81.1 2_756 .
C65 C70 H70B 129.9 2_756 .
C75 C70 H70B 110.9 2_756 .
C69 C70 H70B 115.1 . .
C71 C70 H70B 110.7 . .
H70A C70 H70B 108.3 . .
C65 C71 C66 76.1(14) 2_756 2_756
C65 C71 C76 78.5(18) 2_756 2_756
C66 C71 C76 153(2) 2_756 2_756
C65 C71 C70 59.8(17) 2_756 .
C66 C71 C70 135.7(19) 2_756 .
C76 C71 C70 19.4(16) 2_756 .
C65 C71 C72 49.7(16) 2_756 .
C66 C71 C72 35.7(14) 2_756 .
C76 C71 C72 125.6(15) 2_756 .
C70 C71 C72 106.1(8) . .
C65 C71 H71A 130.2 2_756 .
C66 C71 H71A 100.7 2_756 .
C76 C71 H71A 102.7 2_756 .
C70 C71 H71A 109.9 . .
C72 C71 H71A 99.8 . .
C65 C71 H71B 119.4 2_756 .
C66 C71 H71B 81.6 2_756 .
C76 C71 H71B 103.2 2_756 .
C70 C71 H71B 115.8 . .
C72 C71 H71B 115.2 . .
H71A C71 H71B 108.9 . .
C66 C72 C65 77.4(18) 2_756 2_756
C66 C72 C73 53.8(17) 2_756 .
C65 C72 C73 117(2) 2_756 .
C66 C72 C71 47.3(15) 2_756 .
C65 C72 C71 40.0(16) 2_756 .
C73 C72 C71 100.2(9) . .
C66 C72 C67 72.4(16) 2_756 2_756
C65 C72 C67 129(2) 2_756 2_756
C73 C72 C67 18.7(14) . 2_756
C71 C72 C67 118.8(14) . 2_756
C66 C72 H72A 121.3 2_756 .
C65 C72 H72A 60.7 2_756 .
C73 C72 H72A 110.2 . .
C71 C72 H72A 100.4 . .
C67 C72 H72A 103.2 2_756 .
C66 C72 H72B 129.9 2_756 .
C65 C72 H72B 125.5 2_756 .
C73 C72 H72B 116.9 . .
C71 C72 H72B 119.5 . .
C67 C72 H72B 105.0 2_756 .
H72A C72 H72B 108.2 . .
C67 C73 C66 117(4) 2_756 2_756
C67 C73 C68 109(3) 2_756 2_756
C66 C73 C68 123(3) 2_756 2_756
C67 C73 C72 82(3) 2_756 .
C66 C73 C72 36.1(12) 2_756 .
C68 C73 C72 142(2) 2_756 .
C67 C73 C74 63(2) 2_756 .
C66 C73 C74 124.9(18) 2_756 .
C68 C73 C74 54.3(11) 2_756 .
C72 C73 C74 106.4(8) . .
C67 C73 H73A 50.0 2_756 .
C66 C73 H73A 123.2 2_756 .
C68 C73 H73A 111.5 2_756 .
C72 C73 H73A 103.2 . .
C74 C73 H73A 98.7 . .
C67 C73 H73B 156.0 2_756 .
C66 C73 H73B 82.5 2_756 .
C68 C73 H73B 64.7 2_756 .
C72 C73 H73B 118.2 . .
C74 C73 H73B 118.6 . .
H73A C73 H73B 108.9 . .
C69 C74 C68 79.2(12) 2_756 2_756
C69 C74 C67 145.1(18) 2_756 2_756
C68 C74 C67 69.7(12) 2_756 2_756
C69 C74 C73 126.4(16) 2_756 .
C68 C74 C73 53.7(13) 2_756 .
C67 C74 C73 18.7(15) 2_756 .
C69 C74 C75 33.4(13) 2_756 .
C68 C74 C75 47.5(12) 2_756 .
C67 C74 C75 117.1(16) 2_756 .
C73 C74 C75 100.0(9) . .
C69 C74 H74A 78.4 2_756 .
C68 C74 H74A 121.7 2_756 .
C67 C74 H74A 104.6 2_756 .
C73 C74 H74A 103.8 . .
C75 C74 H74A 104.9 . .
C69 C74 H74B 106.6 2_756 .
C68 C74 H74B 129.7 2_756 .
C67 C74 H74B 105.2 2_756 .
C73 C74 H74B 122.1 . .
C75 C74 H74B 116.0 . .
H74A C74 H74B 108.2 . .
C69 C75 C68 97.2(18) 2_756 2_756
C69 C75 C70 80.9(19) 2_756 2_756
C68 C75 C70 146(4) 2_756 2_756
C69 C75 C76 63.0(12) 2_756 .
C68 C75 C76 148(3) 2_756 .
C70 C75 C76 19.4(16) 2_756 .
C69 C75 C74 43.6(11) 2_756 .
C68 C75 C74 55.9(13) 2_756 .
C70 C75 C74 122.7(15) 2_756 .
C76 C75 C74 106.3(8) . .
C69 C75 H75A 107.5 2_756 .
C68 C75 H75A 107.2 2_756 .
C70 C75 H75A 105.5 2_756 .
C76 C75 H75A 102.6 . .
C74 C75 H75A 104.3 . .
C69 C75 H75B 141.6 2_756 .
C68 C75 H75B 60.6 2_756 .
C70 C75 H75B 100.5 2_756 .
C76 C75 H75B 119.0 . .
C74 C75 H75B 114.2 . .
H75A C75 H75B 108.9 . .
C70 C76 C69 97(3) 2_756 2_756
C70 C76 C71 96(3) 2_756 2_756
C69 C76 C71 116.8(19) 2_756 2_756
C70 C76 C65 59(3) 2_756 .
C69 C76 C65 108.1(19) 2_756 .
C71 C76 C65 39.1(12) 2_756 .
C70 C76 C75 65(3) 2_756 .
C69 C76 C75 34.1(11) 2_756 .
C71 C76 C75 130(2) 2_756 .
C65 C76 C75 100.1(9) . .
C70 C76 H76A 82.7 2_756 .
C69 C76 H76A 135.3 2_756 .
C71 C76 H76A 107.7 2_756 .
C65 C76 H76A 109.3 . .
C75 C76 H76A 114.7 . .
C70 C76 H76B 167.0 2_756 .
C69 C76 H76B 80.4 2_756 .
C71 C76 H76B 74.1 2_756 .
C65 C76 H76B 110.1 . .
C75 C76 H76B 114.0 . .
H76A C76 H76B 108.3 . .
C78 C77 C88 113.3(4) . .
C78 C77 H77A 108.9 . .
C88 C77 H77A 108.9 . .
C78 C77 H77B 108.9 . .
C88 C77 H77B 108.9 . .
H77A C77 H77B 107.7 . .
C77 C78 C79 115.3(5) . .
C77 C78 H78A 108.5 . .
C79 C78 H78A 108.5 . .
C77 C78 H78B 108.5 . .
C79 C78 H78B 108.5 . .
H78A C78 H78B 107.5 . .
C78 C79 C80 111.2(4) . .
C78 C79 H79A 109.4 . .
C80 C79 H79A 109.4 . .
C78 C79 H79B 109.4 . .
C80 C79 H79B 109.4 . .
H79A C79 H79B 108.0 . .
C79 C80 C81 112.4(4) . .
C79 C80 H80A 109.1 . .
C81 C80 H80A 109.1 . .
C79 C80 H80B 109.1 . .
C81 C80 H80B 109.1 . .
H80A C80 H80B 107.9 . .
C80 C81 C82 111.3(4) . .
C80 C81 H81A 109.4 . .
C82 C81 H81A 109.4 . .
C80 C81 H81B 109.4 . .
C82 C81 H81B 109.4 . .
H81A C81 H81B 108.0 . .
C83 C82 C81 108.8(6) . .
C83 C82 H82A 125.6 . .
C81 C82 H82A 125.6 . .
C82 C83 C84 107.1(6) . .
C82 C83 H83A 126.4 . .
C84 C83 H83A 126.4 . .
C83 C84 C85 111.8(5) . .
C83 C84 H84A 109.3 . .
C85 C84 H84A 109.3 . .
C83 C84 H84B 109.3 . .
C85 C84 H84B 109.3 . .
H84A C84 H84B 107.9 . .
C86 C85 C84 109.1(4) . .
C86 C85 H85A 109.9 . .
C84 C85 H85A 109.9 . .
C86 C85 H85B 109.9 . .
C84 C85 H85B 109.9 . .
H85A C85 H85B 108.3 . .
C87 C86 C85 113.3(4) . .
C87 C86 H86A 108.9 . .
C85 C86 H86A 108.9 . .
C87 C86 H86B 108.9 . .
C85 C86 H86B 108.9 . .
H86A C86 H86B 107.7 . .
C86 C87 C88 113.8(4) . .
C86 C87 H87A 108.8 . .
C88 C87 H87A 108.8 . .
C86 C87 H87B 108.8 . .
C88 C87 H87B 108.8 . .
H87A C87 H87B 107.7 . .
C77 C88 C87 111.8(4) . .
C77 C88 H88A 109.2 . .
C87 C88 H88A 109.2 . .
C77 C88 H88B 109.2 . .
C87 C88 H88B 109.2 . .
H88A C88 H88B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C26 1.351(5) .
O1 C21 1.393(5) .
O2 C17 1.364(5) .
O2 C12 1.403(6) .
O3 C52 0.950(8) .
O3 C47 1.371(6) .
O4 C38 1.387(5) .
O4 C43 1.412(4) .
C1 C7 1.316(4) 2_565
C1 C2 1.427(5) .
C1 H1 0.9300 .
C2 C3 1.424(5) .
C2 C8 1.440(4) .
C3 C4 1.369(5) .
C3 C18 1.495(5) .
C4 C5 1.385(4) .
C4 H4 0.9300 .
C5 C6 1.425(5) .
C5 C9 1.484(5) .
C6 C8 1.415(5) .
C6 C7 1.433(4) .
C7 C1 1.316(4) 2_565
C7 H7 0.9300 .
C8 C8 1.426(6) 2_565
C9 C14 1.378(5) .
C9 C10 1.391(5) .
C10 C11 1.389(5) .
C10 C16 1.544(5) .
C11 C12 1.373(6) .
C11 H11 0.9300 .
C12 C13 1.360(5) .
C13 C14 1.375(5) .
C13 H13 0.9300 .
C14 C15 1.513(5) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C23 1.372(5) .
C18 C19 1.389(5) .
C19 C20 1.386(5) .
C19 C25 1.503(5) .
C20 C21 1.385(6) .
C20 H20 0.9300 .
C21 C22 1.374(6) .
C22 C23 1.401(5) .
C22 H22 0.9300 .
C23 C24 1.505(5) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.401(4) .
C27 C32 1.429(4) .
C27 C27 1.442(6) 2_676
C28 C29 1.411(4) .
C28 C34 1.432(4) .
C29 C30 1.379(4) .
C29 C44 1.486(5) .
C30 C31 1.376(4) .
C30 H30 0.9300 .
C31 C32 1.398(4) .
C31 C35 1.514(5) .
C32 C33 1.432(4) .
C33 C34 1.357(4) 2_676
C33 H33 0.9300 .
C34 C33 1.357(4) 2_676
C34 H34 0.9300 .
C35 C36 1.381(5) .
C35 C40 1.397(5) .
C36 C37 1.413(5) .
C36 C42 1.513(5) .
C37 C38 1.384(5) .
C37 H37 0.9300 .
C38 C39 1.379(5) .
C39 C40 1.389(5) .
C39 H39 0.9300 .
C40 C41 1.518(5) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C49 1.391(5) .
C44 C45 1.407(5) .
C45 C46 1.402(5) .
C45 C51 1.510(5) .
C46 C47 1.373(6) .
C46 H46 0.9300 .
C47 C48 1.366(6) .
C48 C49 1.394(5) .
C48 H48 0.9300 .
C49 C50 1.516(5) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.324(7) .
C53 C64 1.525(7) .
C53 H53A 0.9300 .
C54 C55 1.498(7) .
C54 H54A 0.9300 .
C55 C56 1.507(7) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.521(7) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.524(7) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.519(7) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.508(7) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 C61 1.502(7) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 C62 1.518(7) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.521(7) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.512(7) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C53' C54' 1.507(7) .
C53' C64' 1.520(7) .
C53' H53C 0.9700 .
C53' H53D 0.9700 .
C54' C55' 1.515(7) .
C54' H54C 0.9700 .
C54' H54D 0.9700 .
C55' C56' 1.513(7) .
C55' H55C 0.9700 .
C55' H55D 0.9700 .
C56' C57' 1.518(7) .
C56' H56C 0.9700 .
C56' H56D 0.9700 .
C57' C58' 1.526(7) .
C57' H57C 0.9700 .
C57' H57D 0.9700 .
C58' C59' 1.522(7) .
C58' H58C 0.9700 .
C58' H58D 0.9700 .
C59' C60' 1.519(7) .
C59' H59C 0.9700 .
C59' H59D 0.9700 .
C60' C61' 1.332(7) .
C60' H60C 0.9300 .
C61' C62' 1.525(7) .
C61' H61C 0.9300 .
C62' C63' 1.513(7) .
C62' H62C 0.9700 .
C62' H62D 0.9700 .
C63' C64' 1.522(7) .
C63' H63C 0.9700 .
C63' H63D 0.9700 .
C64' H64C 0.9700 .
C64' H64D 0.9700 .
C65 C71 0.98(3) 2_756
C65 C72 1.16(3) 2_756
C65 C66 1.302(19) .
C65 C70 1.33(3) 2_756
C65 C76 1.519(7) .
C65 H65A 0.9600 .
C66 C72 0.89(3) 2_756
C66 C71 1.13(2) 2_756
C66 C73 1.22(3) 2_756
C66 C67 1.515(7) .
C66 H66A 0.9599 .
C67 C73 0.49(4) 2_756
C67 C74 1.36(2) 2_756
C67 C68 1.520(7) .
C67 C72 1.52(3) 2_756
C67 H67A 0.9600 .
C67 H67B 0.9601 .
C68 C75 1.15(3) 2_756
C68 C73 1.29(3) 2_756
C68 C74 1.30(2) 2_756
C68 C69 1.523(7) .
C68 H68A 0.9601 .
C68 H68B 0.9599 .
C69 C75 0.86(2) 2_756
C69 C74 1.078(14) 2_756
C69 C76 1.367(16) 2_756
C69 C70 1.513(7) .
C69 H69A 0.9599 .
C69 H69B 0.9600 .
C70 C76 0.51(4) 2_756
C70 C65 1.33(3) 2_756
C70 C75 1.39(2) 2_756
C70 C71 1.517(7) .
C70 H70A 0.9600 .
C70 H70B 0.9599 .
C71 C65 0.98(3) 2_756
C71 C66 1.13(2) 2_756
C71 C76 1.37(2) 2_756
C71 C72 1.521(7) .
C71 H71A 0.9601 .
C71 H71B 0.9600 .
C72 C66 0.89(3) 2_756
C72 C65 1.16(3) 2_756
C72 C73 1.516(7) .
C72 C67 1.52(3) 2_756
C72 H72A 0.9600 .
C72 H72B 0.9601 .
C73 C67 0.49(4) 2_756
C73 C66 1.22(3) 2_756
C73 C68 1.29(3) 2_756
C73 C74 1.519(7) .
C73 H73A 0.9601 .
C73 H73B 0.9600 .
C74 C69 1.078(14) 2_756
C74 C68 1.30(2) 2_756
C74 C67 1.36(2) 2_756
C74 C75 1.523(7) .
C74 H74A 0.9600 .
C74 H74B 0.9601 .
C75 C69 0.86(2) 2_756
C75 C68 1.15(3) 2_756
C75 C70 1.39(2) 2_756
C75 C76 1.522(7) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C76 C70 0.51(4) 2_756
C76 C69 1.367(16) 2_756
C76 C71 1.37(2) 2_756
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C77 C78 1.5181(11) .
C77 C88 1.5187(11) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C79 1.5189(11) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C80 1.5191(11) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 C81 1.5194(11) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 C82 1.5196(11) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C83 1.349(7) .
C82 H82A 0.9300 .
C83 C84 1.5201(11) .
C83 H83A 0.9300 .
C84 C85 1.5208(11) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C85 C86 1.5197(11) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C86 C87 1.5168(11) .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C87 C88 1.5194(11) .
C87 H87A 0.9700 .
C87 H87B 0.9700 .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C7 C1 C2 C3 179.3(4) 2_565 .
C7 C1 C2 C8 -1.7(6) 2_565 .
C1 C2 C3 C4 179.6(4) . .
C8 C2 C3 C4 0.6(6) . .
C1 C2 C3 C18 -1.6(6) . .
C8 C2 C3 C18 179.5(4) . .
C2 C3 C4 C5 -1.0(7) . .
C18 C3 C4 C5 -179.9(4) . .
C3 C4 C5 C6 1.2(6) . .
C3 C4 C5 C9 -177.1(4) . .
C4 C5 C6 C8 -1.1(6) . .
C9 C5 C6 C8 177.2(4) . .
C4 C5 C6 C7 178.4(4) . .
C9 C5 C6 C7 -3.3(6) . .
C8 C6 C7 C1 0.0(6) . 2_565
C5 C6 C7 C1 -179.5(4) . 2_565
C5 C6 C8 C8 178.7(4) . 2_565
C7 C6 C8 C8 -0.8(7) . 2_565
C5 C6 C8 C2 0.8(6) . .
C7 C6 C8 C2 -178.7(3) . .
C3 C2 C8 C6 -0.6(6) . .
C1 C2 C8 C6 -179.6(4) . .
C3 C2 C8 C8 -178.5(4) . 2_565
C1 C2 C8 C8 2.5(7) . 2_565
C4 C5 C9 C14 80.3(5) . .
C6 C5 C9 C14 -97.9(5) . .
C4 C5 C9 C10 -101.0(5) . .
C6 C5 C9 C10 80.8(5) . .
C14 C9 C10 C11 -1.2(6) . .
C5 C9 C10 C11 -180.0(4) . .
C14 C9 C10 C16 179.8(4) . .
C5 C9 C10 C16 1.0(6) . .
C9 C10 C11 C12 1.8(7) . .
C16 C10 C11 C12 -179.1(4) . .
C10 C11 C12 C13 -2.7(8) . .
C10 C11 C12 O2 178.4(4) . .
C17 O2 C12 C13 3.4(8) . .
C17 O2 C12 C11 -177.7(5) . .
C11 C12 C13 C14 2.9(7) . .
O2 C12 C13 C14 -178.3(4) . .
C12 C13 C14 C9 -2.3(7) . .
C12 C13 C14 C15 176.0(4) . .
C10 C9 C14 C13 1.4(6) . .
C5 C9 C14 C13 -179.8(4) . .
C10 C9 C14 C15 -176.7(4) . .
C5 C9 C14 C15 2.0(6) . .
C4 C3 C18 C23 99.4(5) . .
C2 C3 C18 C23 -79.5(5) . .
C4 C3 C18 C19 -81.6(6) . .
C2 C3 C18 C19 99.5(5) . .
C23 C18 C19 C20 -1.8(7) . .
C3 C18 C19 C20 179.2(4) . .
C23 C18 C19 C25 179.2(4) . .
C3 C18 C19 C25 0.3(6) . .
C18 C19 C20 C21 -0.6(7) . .
C25 C19 C20 C21 178.4(4) . .
C19 C20 C21 C22 1.6(8) . .
C19 C20 C21 O1 -179.2(4) . .
C26 O1 C21 C22 -5.2(8) . .
C26 O1 C21 C20 175.6(5) . .
C20 C21 C22 C23 -0.2(8) . .
O1 C21 C22 C23 -179.3(4) . .
C19 C18 C23 C22 3.2(7) . .
C3 C18 C23 C22 -177.9(4) . .
C19 C18 C23 C24 -178.9(4) . .
C3 C18 C23 C24 0.1(7) . .
C21 C22 C23 C18 -2.1(7) . .
C21 C22 C23 C24 179.8(4) . .
C32 C27 C28 C29 -0.1(6) . .
C27 C27 C28 C29 179.3(4) 2_676 .
C32 C27 C28 C34 -178.9(4) . .
C27 C27 C28 C34 0.5(7) 2_676 .
C27 C28 C29 C30 0.2(6) . .
C34 C28 C29 C30 179.0(4) . .
C27 C28 C29 C44 179.9(4) . .
C34 C28 C29 C44 -1.2(6) . .
C28 C29 C30 C31 0.3(7) . .
C44 C29 C30 C31 -179.4(4) . .
C29 C30 C31 C32 -0.9(7) . .
C29 C30 C31 C35 -179.0(4) . .
C30 C31 C32 C27 1.0(6) . .
C35 C31 C32 C27 179.0(4) . .
C30 C31 C32 C33 -179.6(4) . .
C35 C31 C32 C33 -1.6(6) . .
C28 C27 C32 C31 -0.5(6) . .
C27 C27 C32 C31 -179.9(4) 2_676 .
C28 C27 C32 C33 -180.0(4) . .
C27 C27 C32 C33 0.6(7) 2_676 .
C31 C32 C33 C34 -179.0(4) . 2_676
C27 C32 C33 C34 0.5(6) . 2_676
C27 C28 C34 C33 -1.6(6) . 2_676
C29 C28 C34 C33 179.5(4) . 2_676
C30 C31 C35 C36 -84.9(5) . .
C32 C31 C35 C36 97.1(5) . .
C30 C31 C35 C40 89.5(5) . .
C32 C31 C35 C40 -88.5(5) . .
C40 C35 C36 C37 0.9(6) . .
C31 C35 C36 C37 175.4(4) . .
C40 C35 C36 C42 179.8(4) . .
C31 C35 C36 C42 -5.8(6) . .
C35 C36 C37 C38 -0.6(6) . .
C42 C36 C37 C38 -179.6(4) . .
C36 C37 C38 C39 -0.6(6) . .
C36 C37 C38 O4 -179.0(4) . .
C43 O4 C38 C39 -173.9(4) . .
C43 O4 C38 C37 4.6(6) . .
C37 C38 C39 C40 1.4(7) . .
O4 C38 C39 C40 180.0(4) . .
C38 C39 C40 C35 -1.1(6) . .
C38 C39 C40 C41 177.7(4) . .
C36 C35 C40 C39 -0.1(6) . .
C31 C35 C40 C39 -174.5(4) . .
C36 C35 C40 C41 -178.9(4) . .
C31 C35 C40 C41 6.7(6) . .
C30 C29 C44 C49 -81.6(5) . .
C28 C29 C44 C49 98.7(5) . .
C30 C29 C44 C45 96.9(5) . .
C28 C29 C44 C45 -82.8(5) . .
C49 C44 C45 C46 -0.6(6) . .
C29 C44 C45 C46 -179.1(3) . .
C49 C44 C45 C51 179.3(4) . .
C29 C44 C45 C51 0.8(6) . .
C44 C45 C46 C47 0.8(6) . .
C51 C45 C46 C47 -179.1(4) . .
C52 O3 C47 C48 16(2) . .
C52 O3 C47 C46 -162.9(19) . .
C45 C46 C47 C48 0.1(8) . .
C45 C46 C47 O3 178.9(4) . .
O3 C47 C48 C49 180.0(4) . .
C46 C47 C48 C49 -1.2(8) . .
C45 C44 C49 C48 -0.5(6) . .
C29 C44 C49 C48 177.9(4) . .
C45 C44 C49 C50 179.3(4) . .
C29 C44 C49 C50 -2.2(6) . .
C47 C48 C49 C44 1.4(7) . .
C47 C48 C49 C50 -178.4(5) . .
C64 C53 C54 C55 -178.1(11) . .
C53 C54 C55 C56 -46(3) . .
C54 C55 C56 C57 -66(2) . .
C55 C56 C57 C58 139.8(18) . .
C56 C57 C58 C59 -146.7(19) . .
C57 C58 C59 C60 143.4(16) . .
C58 C59 C60 C61 -78(2) . .
C59 C60 C61 C62 -74(2) . .
C60 C61 C62 C63 170.2(12) . .
C61 C62 C63 C64 -136.2(17) . .
C62 C63 C64 C53 80(2) . .
C54 C53 C64 C63 -103.2(18) . .
C64' C53' C54' C55' 47(3) . .
C53' C54' C55' C56' 85(3) . .
C54' C55' C56' C57' -153.4(13) . .
C55' C56' C57' C58' 112(2) . .
C56' C57' C58' C59' -118.9(17) . .
C57' C58' C59' C60' 74.5(17) . .
C58' C59' C60' C61' 76(2) . .
C59' C60' C61' C62' 179.2(12) . .
C60' C61' C62' C63' 84.7(17) . .
C61' C62' C63' C64' -76(2) . .
C54' C53' C64' C63' -153.3(18) . .
C62' C63' C64' C53' 145.2(18) . .
C71 C65 C66 C72 -137(4) 2_756 2_756
C70 C65 C66 C72 -142(6) 2_756 2_756
C76 C65 C66 C72 -146(4) . 2_756
C72 C65 C66 C71 137(4) 2_756 2_756
C70 C65 C66 C71 -6(3) 2_756 2_756
C76 C65 C66 C71 -9.5(19) . 2_756
C71 C65 C66 C73 161(3) 2_756 2_756
C72 C65 C66 C73 -62(4) 2_756 2_756
C70 C65 C66 C73 156(3) 2_756 2_756
C76 C65 C66 C73 152(2) . 2_756
C71 C65 C66 C67 177(2) 2_756 .
C72 C65 C66 C67 -46(3) 2_756 .
C70 C65 C66 C67 172(3) 2_756 .
C76 C65 C66 C67 167.7(15) . .
C72 C66 C67 C73 -174(5) 2_756 2_756
C71 C66 C67 C73 -125(9) 2_756 2_756
C65 C66 C67 C73 -133(5) . 2_756
C72 C66 C67 C74 -97(3) 2_756 2_756
C71 C66 C67 C74 -48(9) 2_756 2_756
C73 C66 C67 C74 77(3) 2_756 2_756
C65 C66 C67 C74 -56(4) . 2_756
C72 C66 C67 C68 -147(2) 2_756 .
C71 C66 C67 C68 -98(8) 2_756 .
C73 C66 C67 C68 27(3) 2_756 .
C65 C66 C67 C68 -106(3) . .
C71 C66 C67 C72 49(8) 2_756 2_756
C73 C66 C67 C72 174(5) 2_756 2_756
C65 C66 C67 C72 41(3) . 2_756
C73 C67 C68 C75 138(7) 2_756 2_756
C74 C67 C68 C75 -5(4) 2_756 2_756
C66 C67 C68 C75 114(4) . 2_756
C72 C67 C68 C75 94(5) 2_756 2_756
C74 C67 C68 C73 -143(5) 2_756 2_756
C66 C67 C68 C73 -24(4) . 2_756
C72 C67 C68 C73 -45(4) 2_756 2_756
C73 C67 C68 C74 143(5) 2_756 2_756
C66 C67 C68 C74 120(2) . 2_756
C72 C67 C68 C74 99(2) 2_756 2_756
C73 C67 C68 C69 132(5) 2_756 .
C74 C67 C68 C69 -11.2(15) 2_756 .
C66 C67 C68 C69 109(2) . .
C72 C67 C68 C69 88(2) 2_756 .
C73 C68 C69 C75 -174(5) 2_756 2_756
C74 C68 C69 C75 159(5) 2_756 2_756
C67 C68 C69 C75 172(4) . 2_756
C75 C68 C69 C74 -159(5) 2_756 2_756
C73 C68 C69 C74 28(3) 2_756 2_756
C67 C68 C69 C74 13.5(18) . 2_756
C75 C68 C69 C76 33(4) 2_756 2_756
C73 C68 C69 C76 -141(2) 2_756 2_756
C74 C68 C69 C76 -168(3) 2_756 2_756
C67 C68 C69 C76 -155(2) . 2_756
C75 C68 C69 C70 32(4) 2_756 .
C73 C68 C69 C70 -142(2) 2_756 .
C74 C68 C69 C70 -169(2) 2_756 .
C67 C68 C69 C70 -155.7(17) . .
C75 C69 C70 C76 -156(5) 2_756 2_756
C74 C69 C70 C76 150(8) 2_756 2_756
C68 C69 C70 C76 178(4) . 2_756
C75 C69 C70 C65 110(3) 2_756 2_756
C74 C69 C70 C65 56(6) 2_756 2_756
C76 C69 C70 C65 -94(4) 2_756 2_756
C68 C69 C70 C65 84(3) . 2_756
C74 C69 C70 C75 -54(7) 2_756 2_756
C76 C69 C70 C75 156(5) 2_756 2_756
C68 C69 C70 C75 -26(3) . 2_756
C75 C69 C70 C71 150(4) 2_756 .
C74 C69 C70 C71 96(6) 2_756 .
C76 C69 C70 C71 -54(3) 2_756 .
C68 C69 C70 C71 124(2) . .
C76 C70 C71 C65 -163(5) 2_756 2_756
C75 C70 C71 C65 -88(4) 2_756 2_756
C69 C70 C71 C65 -109(3) . 2_756
C76 C70 C71 C66 -158(4) 2_756 2_756
C65 C70 C71 C66 5(3) 2_756 2_756
C75 C70 C71 C66 -83(3) 2_756 2_756
C69 C70 C71 C66 -104(3) . 2_756
C65 C70 C71 C76 163(5) 2_756 2_756
C75 C70 C71 C76 75(3) 2_756 2_756
C69 C70 C71 C76 54(2) . 2_756
C76 C70 C71 C72 178(3) 2_756 .
C65 C70 C71 C72 -19(3) 2_756 .
C75 C70 C71 C72 -107(3) 2_756 .
C69 C70 C71 C72 -128.1(16) . .
C65 C71 C72 C66 130(4) 2_756 2_756
C76 C71 C72 C66 152(3) 2_756 2_756
C70 C71 C72 C66 151(3) . 2_756
C66 C71 C72 C65 -130(4) 2_756 2_756
C76 C71 C72 C65 22(3) 2_756 2_756
C70 C71 C72 C65 21(3) . 2_756
C65 C71 C72 C73 120(4) 2_756 .
C66 C71 C72 C73 -10(2) 2_756 .
C76 C71 C72 C73 141(2) 2_756 .
C70 C71 C72 C73 140.7(15) . .
C65 C71 C72 C67 118(3) 2_756 2_756
C66 C71 C72 C67 -11.8(19) 2_756 2_756
C76 C71 C72 C67 140(2) 2_756 2_756
C70 C71 C72 C67 139.3(17) . 2_756
C66 C72 C73 C67 175(4) 2_756 2_756
C65 C72 C73 C67 -137(4) 2_756 2_756
C71 C72 C73 C67 -176(3) . 2_756
C65 C72 C73 C66 48(2) 2_756 2_756
C71 C72 C73 C66 9.4(19) . 2_756
C67 C72 C73 C66 -175(4) 2_756 2_756
C66 C72 C73 C68 -75(4) 2_756 2_756
C65 C72 C73 C68 -27(4) 2_756 2_756
C71 C72 C73 C68 -66(3) . 2_756
C67 C72 C73 C68 110(4) 2_756 2_756
C66 C72 C73 C74 -127(3) 2_756 .
C65 C72 C73 C74 -79(3) 2_756 .
C71 C72 C73 C74 -118.0(17) . .
C67 C72 C73 C74 58(3) 2_756 .
C67 C73 C74 C69 -179(5) 2_756 2_756
C66 C73 C74 C69 75(3) 2_756 2_756
C68 C73 C74 C69 -34(3) 2_756 2_756
C72 C73 C74 C69 110(2) . 2_756
C67 C73 C74 C68 -146(5) 2_756 2_756
C66 C73 C74 C68 108(4) 2_756 2_756
C72 C73 C74 C68 143(3) . 2_756
C66 C73 C74 C67 -106(5) 2_756 2_756
C68 C73 C74 C67 146(5) 2_756 2_756
C72 C73 C74 C67 -71(4) . 2_756
C67 C73 C74 C75 -157(4) 2_756 .
C66 C73 C74 C75 97(3) 2_756 .
C68 C73 C74 C75 -11(3) 2_756 .
C72 C73 C74 C75 132(2) . .
C68 C74 C75 C69 -158(5) 2_756 2_756
C67 C74 C75 C69 -154(3) 2_756 2_756
C73 C74 C75 C69 -146(3) . 2_756
C69 C74 C75 C68 158(5) 2_756 2_756
C67 C74 C75 C68 4(3) 2_756 2_756
C73 C74 C75 C68 12(3) . 2_756
C69 C74 C75 C70 19(3) 2_756 2_756
C68 C74 C75 C70 -139(5) 2_756 2_756
C67 C74 C75 C70 -135(3) 2_756 2_756
C73 C74 C75 C70 -127(3) . 2_756
C69 C74 C75 C76 8(2) 2_756 .
C68 C74 C75 C76 -151(4) 2_756 .
C67 C74 C75 C76 -146.5(17) 2_756 .
C73 C74 C75 C76 -138.5(15) . .
C71 C65 C76 C70 163(5) 2_756 2_756
C72 C65 C76 C70 127(6) 2_756 2_756
C66 C65 C76 C70 172(5) . 2_756
C71 C65 C76 C69 -110(3) 2_756 2_756
C72 C65 C76 C69 -146(4) 2_756 2_756
C66 C65 C76 C69 -101(3) . 2_756
C70 C65 C76 C69 87(4) 2_756 2_756
C72 C65 C76 C71 -35(3) 2_756 2_756
C66 C65 C76 C71 9.0(18) . 2_756
C70 C65 C76 C71 -163(5) 2_756 2_756
C71 C65 C76 C75 -145(3) 2_756 .
C72 C65 C76 C75 180(4) 2_756 .
C66 C65 C76 C75 -136(3) . .
C70 C65 C76 C75 53(3) 2_756 .
C69 C75 C76 C70 156(5) 2_756 2_756
C68 C75 C76 C70 100(6) 2_756 2_756
C74 C75 C76 C70 150(4) . 2_756
C68 C75 C76 C69 -56(4) 2_756 2_756
C70 C75 C76 C69 -156(5) 2_756 2_756
C74 C75 C76 C69 -5.8(19) . 2_756
C69 C75 C76 C71 79(3) 2_756 2_756
C68 C75 C76 C71 23(6) 2_756 2_756
C70 C75 C76 C71 -77(4) 2_756 2_756
C74 C75 C76 C71 73(3) . 2_756
C69 C75 C76 C65 107(3) 2_756 .
C68 C75 C76 C65 51(5) 2_756 .
C70 C75 C76 C65 -48(3) 2_756 .
C74 C75 C76 C65 102(3) . .
C88 C77 C78 C79 -50.2(10) . .
C77 C78 C79 C80 -72.4(8) . .
C78 C79 C80 C81 158.3(5) . .
C79 C80 C81 C82 -67.3(9) . .
C80 C81 C82 C83 -70.3(12) . .
C81 C82 C83 C84 174.2(5) . .
C82 C83 C84 C85 -70.3(14) . .
C83 C84 C85 C86 -79.2(11) . .
C84 C85 C86 C87 144.0(7) . .
C85 C86 C87 C88 -41.6(12) . .
C78 C77 C88 C87 167.0(5) . .
C86 C87 C88 C77 -100.4(10) . .
