#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314572.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_4314572
loop_
_publ_author_name
'Tanya K. Ronson'
'Christopher Carruthers'
'Julie Fisher'
'Thierry Brotin'
'Lindsay P. Harding'
'Pierre J. Rizkallah'
'Michaele J. Hardie'
_publ_section_title
;
 Tripodal 4-Pyridyl-Derived Host Ligands and Their Metallo-Supramolecular
 Chemistry: Stella Octangula and Bowl-Shaped Assemblies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              675
_journal_page_last               685
_journal_paper_doi               10.1021/ic901972h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C42 H39 N3 O6'
_chemical_formula_weight         681.76
_chemical_name_systematic
; 
 Tris(4-pyridylmethyl)cyclotriguaiacylene 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   62.828(4)
_cell_length_b                   62.828(4)
_cell_length_c                   9.8070(13)
_cell_measurement_reflns_used    7297
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.30
_cell_volume                     33525(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 CCD area detector'
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            157844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12960
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.725
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         13127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0598
_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)+(0.1063P)²+102.9081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.2249
_reflns_number_gt                7986
_reflns_number_total             13127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901972h_si_001_3.cif
_cod_data_source_block           ligand3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4314572
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.15356(4) 0.86272(4) 0.8723(3) 0.0358(6) Uani 1 1 d . . .
O2 O 0.20179(4) 0.89109(4) 0.8970(2) 0.0325(6) Uani 1 1 d . . .
O3 O 0.25957(4) 1.01898(4) 0.8194(2) 0.0328(6) Uani 1 1 d . . .
O4 O 0.23313(5) 1.04066(4) 0.7676(3) 0.0355(6) Uani 1 1 d . . .
O5 O 0.11277(5) 0.97399(5) 0.7614(2) 0.0337(6) Uani 1 1 d . . .
O6 O 0.09307(4) 0.92691(5) 0.8223(2) 0.0339(6) Uani 1 1 d . . .
O7 O 0.11421(5) 0.87159(5) 0.2475(3) 0.0413(7) Uani 1 1 d . . .
O8 O 0.08940(5) 0.89311(5) 0.3288(3) 0.0414(7) Uani 1 1 d . . .
O9 O 0.25273(5) 0.98560(5) 0.3024(3) 0.0358(6) Uani 1 1 d . . .
O10 O 0.23054(4) 0.93804(4) 0.2498(2) 0.0323(6) Uani 1 1 d . . .
O11 O 0.19154(5) 1.04910(5) 0.3885(3) 0.0367(6) Uani 1 1 d . . .
O12 O 0.14282(5) 1.02426(5) 0.3921(3) 0.0379(7) Uani 1 1 d . . .
N1 N 0.10140(7) 0.78653(6) 1.1497(4) 0.0452(9) Uani 1 1 d . . .
N2 N 0.34317(7) 1.05776(7) 1.0437(4) 0.0488(9) Uani 1 1 d . . .
N3 N 0.09435(9) 1.03125(9) 1.0362(4) 0.0682(12) Uani 1 1 d . . .
N4 N 0.10648(10) 0.80233(9) 0.5351(4) 0.0688(12) Uani 1 1 d . . .
N5 N 0.33334(7) 1.03234(8) 0.5416(4) 0.0600(11) Uani 1 1 d . . .
N6 N 0.10308(8) 1.06551(7) 0.6191(4) 0.0607(11) Uani 1 1 d . . .
C1 C 0.14917(7) 0.91586(7) 0.5057(3) 0.0283(8) Uani 1 1 d . . .
H1A H 0.1343 0.9003 0.4792 0.034 Uiso 1 1 calc R . .
H1B H 0.1587 0.9236 0.4218 0.034 Uiso 1 1 calc R . .
C2 C 0.16484(6) 0.90999(6) 0.6024(3) 0.0257(8) Uani 1 1 d . . .
C3 C 0.15229(7) 0.88901(6) 0.6876(3) 0.0284(8) Uani 1 1 d . . .
H3 H 0.1350 0.8788 0.6782 0.034 Uiso 1 1 calc R . .
C4 C 0.16466(7) 0.88303(6) 0.7849(3) 0.0272(8) Uani 1 1 d . . .
C5 C 0.19063(7) 0.89818(6) 0.7987(3) 0.0266(8) Uani 1 1 d . . .
C6 C 0.20316(6) 0.91859(6) 0.7126(3) 0.0244(8) Uani 1 1 d . . .
H6 H 0.2205 0.9285 0.7204 0.029 Uiso 1 1 calc R . .
C7 C 0.19064(6) 0.92478(6) 0.6143(3) 0.0234(7) Uani 1 1 d . . .
C8 C 0.20612(7) 0.94708(6) 0.5219(3) 0.0263(8) Uani 1 1 d . . .
H8A H 0.1972 0.9447 0.4349 0.032 Uiso 1 1 calc R . .
H8B H 0.2218 0.9475 0.5007 0.032 Uiso 1 1 calc R . .
C9 C 0.21215(6) 0.97211(6) 0.5821(3) 0.0249(8) Uani 1 1 d . . .
C10 C 0.23246(6) 0.98372(6) 0.6726(3) 0.0260(8) Uani 1 1 d . . .
H10 H 0.2415 0.9757 0.6934 0.031 Uiso 1 1 calc R . .
C11 C 0.23957(6) 1.00655(6) 0.7321(3) 0.0277(8) Uani 1 1 d . . .
C12 C 0.22577(7) 1.01826(6) 0.7011(3) 0.0285(8) Uani 1 1 d . . .
C13 C 0.20623(7) 1.00725(6) 0.6100(3) 0.0289(8) Uani 1 1 d . . .
H13 H 0.1975 1.0155 0.5877 0.035 Uiso 1 1 calc R . .
C14 C 0.19889(6) 0.98409(6) 0.5493(3) 0.0261(8) Uani 1 1 d . . .
C15 C 0.17593(7) 0.97268(7) 0.4570(3) 0.0303(8) Uani 1 1 d . . .
H15A H 0.1752 0.9859 0.4057 0.036 Uiso 1 1 calc R . .
H15B H 0.1771 0.9615 0.3903 0.036 Uiso 1 1 calc R . .
C16 C 0.15243(6) 0.95833(7) 0.5425(3) 0.0266(8) Uani 1 1 d . . .
C17 C 0.14268(7) 0.97212(7) 0.6056(3) 0.0293(8) Uani 1 1 d . . .
H17 H 0.1498 0.9891 0.5847 0.035 Uiso 1 1 calc R . .
C18 C 0.12311(7) 0.96151(7) 0.6965(3) 0.0284(8) Uani 1 1 d . . .
C19 C 0.11220(6) 0.93609(7) 0.7282(3) 0.0279(8) Uani 1 1 d . . .
C20 C 0.12115(6) 0.92233(7) 0.6629(3) 0.0281(8) Uani 1 1 d . . .
H20 H 0.1136 0.9052 0.6814 0.034 Uiso 1 1 calc R . .
C21 C 0.14120(6) 0.93315(6) 0.5697(3) 0.0264(8) Uani 1 1 d . . .
C22 C 0.12743(7) 0.84688(7) 0.8574(4) 0.0399(10) Uani 1 1 d . . .
H22A H 0.1236 0.8403 0.7634 0.048 Uiso 1 1 calc R . .
H22B H 0.1189 0.8563 0.8743 0.048 Uiso 1 1 calc R . .
C23 C 0.11878(7) 0.82593(7) 0.9592(4) 0.0367(9) Uani 1 1 d . . .
C24 C 0.09463(8) 0.81448(8) 1.0103(4) 0.0459(11) Uani 1 1 d . . .
H24 H 0.0836 0.8198 0.9816 0.055 Uiso 1 1 calc R . .
C25 C 0.08690(9) 0.79518(8) 1.1033(5) 0.0508(11) Uani 1 1 d . . .
H25 H 0.0705 0.7877 1.1359 0.061 Uiso 1 1 calc R . .
C26 C 0.12446(7) 0.79770(7) 1.0991(4) 0.0387(9) Uani 1 1 d . . .
H26 H 0.1351 0.7920 1.1294 0.046 Uiso 1 1 calc R . .
C27 C 0.13393(7) 0.81704(7) 1.0057(4) 0.0371(9) Uani 1 1 d . . .
H27 H 0.1504 0.8240 0.9742 0.044 Uiso 1 1 calc R . .
C28 C 0.22850(7) 0.90472(8) 0.8981(4) 0.0406(10) Uani 1 1 d . . .
H28A H 0.2347 0.9035 0.8084 0.061 Uiso 1 1 calc R . .
H28B H 0.2345 0.8978 0.9676 0.061 Uiso 1 1 calc R . .
H28C H 0.2343 0.9220 0.9191 0.061 Uiso 1 1 calc R . .
C29 C 0.27252(7) 1.00621(7) 0.8589(4) 0.0369(9) Uani 1 1 d . . .
H29A H 0.2758 0.9990 0.7774 0.044 Uiso 1 1 calc R . .
H29B H 0.2623 0.9927 0.9228 0.044 Uiso 1 1 calc R . .
C30 C 0.29660(7) 1.02439(7) 0.9269(4) 0.0331(9) Uani 1 1 d . . .
C31 C 0.30401(8) 1.01934(8) 1.0525(4) 0.0407(10) Uani 1 1 d . . .
H31 H 0.2935 1.0046 1.1004 0.049 Uiso 1 1 calc R . .
C32 C 0.32705(8) 1.03630(9) 1.1060(4) 0.0484(11) Uani 1 1 d . . .
H32 H 0.3317 1.0326 1.1909 0.058 Uiso 1 1 calc R . .
C33 C 0.33560(8) 1.06229(8) 0.9244(5) 0.0455(11) Uani 1 1 d . . .
H33 H 0.3464 1.0772 0.8789 0.055 Uiso 1 1 calc R . .
C34 C 0.31309(7) 1.04671(7) 0.8627(4) 0.0392(10) Uani 1 1 d . . .
H34 H 0.3089 1.0511 0.7782 0.047 Uiso 1 1 calc R . .
C35 C 0.21534(8) 1.04893(7) 0.7712(4) 0.0395(10) Uani 1 1 d . . .
H35A H 0.2129 1.0533 0.6788 0.059 Uiso 1 1 calc R . .
H35B H 0.2214 1.0634 0.8305 0.059 Uiso 1 1 calc R . .
H35C H 0.1997 1.0357 0.8066 0.059 Uiso 1 1 calc R . .
C36 C 0.12806(8) 1.00019(7) 0.7730(4) 0.0385(9) Uani 1 1 d . . .
H36A H 0.1305 1.0079 0.6820 0.046 Uiso 1 1 calc R . .
H36B H 0.1444 1.0043 0.8097 0.046 Uiso 1 1 calc R . .
C37 C 0.11588(8) 1.01005(8) 0.8675(4) 0.0405(10) Uani 1 1 d . . .
C38 C 0.12917(9) 1.03456(8) 0.9107(4) 0.0485(11) Uani 1 1 d . . .
H38 H 0.1459 1.0446 0.8846 0.058 Uiso 1 1 calc R . .
C39 C 0.11777(11) 1.04416(10) 0.9922(5) 0.0601(13) Uani 1 1 d . . .
H39 H 0.1272 1.0609 1.0185 0.072 Uiso 1 1 calc R . .
C40 C 0.08205(10) 1.00750(10) 0.9966(5) 0.0668(14) Uani 1 1 d . . .
H40 H 0.0656 0.9977 1.0281 0.080 Uiso 1 1 calc R . .
C41 C 0.09154(9) 0.99609(9) 0.9125(5) 0.0552(12) Uani 1 1 d . . .
H41 H 0.0817 0.9793 0.8869 0.066 Uiso 1 1 calc R . .
C42 C 0.08285(7) 0.90138(7) 0.8598(4) 0.0422(10) Uani 1 1 d . . .
H42A H 0.0759 0.8910 0.7788 0.063 Uiso 1 1 calc R . .
H42B H 0.0699 0.8970 0.9282 0.063 Uiso 1 1 calc R . .
H42C H 0.0958 0.8988 0.8977 0.063 Uiso 1 1 calc R . .
C43 C 0.13835(7) 0.96629(6) 0.0283(3) 0.0307(8) Uani 1 1 d . . .
H43A H 0.1467 0.9692 -0.0610 0.037 Uiso 1 1 calc R . .
H43B H 0.1223 0.9652 0.0119 0.037 Uiso 1 1 calc R . .
C44 C 0.13345(7) 0.94114(6) 0.0832(3) 0.0271(8) Uani 1 1 d . . .
C45 C 0.11415(7) 0.92905(7) 0.1802(3) 0.0301(8) Uani 1 1 d . . .
H45 H 0.1054 0.9369 0.2093 0.036 Uiso 1 1 calc R . .
C46 C 0.10778(7) 0.90597(7) 0.2337(4) 0.0319(9) Uani 1 1 d . . .
C47 C 0.12102(7) 0.89445(6) 0.1888(4) 0.0318(9) Uani 1 1 d . . .
C48 C 0.13949(7) 0.90592(7) 0.0923(4) 0.0312(8) Uani 1 1 d . . .
H48 H 0.1479 0.8978 0.0611 0.037 Uiso 1 1 calc R . .
C49 C 0.14629(7) 0.92960(6) 0.0387(3) 0.0281(8) Uani 1 1 d . . .
C50 C 0.16873(7) 0.94158(7) -0.0558(3) 0.0313(9) Uani 1 1 d . . .
H50A H 0.1674 0.9533 -0.1179 0.038 Uiso 1 1 calc R . .
H50B H 0.1694 0.9288 -0.1118 0.038 Uiso 1 1 calc R . .
C51 C 0.19222(7) 0.95520(7) 0.0318(3) 0.0277(8) Uani 1 1 d . . .
C52 C 0.20142(7) 0.94103(7) 0.0930(3) 0.0292(8) Uani 1 1 d . . .
H52 H 0.1939 0.9240 0.0713 0.035 Uiso 1 1 calc R . .
C53 C 0.22109(7) 0.95102(6) 0.1837(3) 0.0276(8) Uani 1 1 d . . .
C54 C 0.23287(6) 0.97671(7) 0.2137(3) 0.0278(8) Uani 1 1 d . . .
C55 C 0.22403(7) 0.99086(7) 0.1523(4) 0.0312(8) Uani 1 1 d . . .
H55 H 0.2320 1.0080 0.1713 0.037 Uiso 1 1 calc R . .
C56 C 0.20353(7) 0.98045(7) 0.0622(3) 0.0281(8) Uani 1 1 d . . .
C57 C 0.19498(7) 0.99772(7) 0.0070(3) 0.0312(8) Uani 1 1 d . . .
H57A H 0.1849 0.9903 -0.0758 0.037 Uiso 1 1 calc R . .
H57B H 0.2096 1.0134 -0.0200 0.037 Uiso 1 1 calc R . .
C58 C 0.17989(7) 1.00306(6) 0.1096(3) 0.0276(8) Uani 1 1 d . . .
C59 C 0.19238(7) 1.02337(6) 0.2005(3) 0.0301(8) Uani 1 1 d . . .
H59 H 0.2098 1.0330 0.1954 0.036 Uiso 1 1 calc R . .
C60 C 0.18013(7) 1.02967(6) 0.2958(3) 0.0282(8) Uani 1 1 d . . .
C61 C 0.15422(7) 1.01615(7) 0.3003(3) 0.0297(8) Uani 1 1 d . . .
C62 C 0.14156(7) 0.99586(6) 0.2142(3) 0.0293(8) Uani 1 1 d . . .
H62 H 0.1241 0.9866 0.2191 0.035 Uiso 1 1 calc R . .
C63 C 0.15387(7) 0.98875(6) 0.1202(3) 0.0276(8) Uani 1 1 d . . .
C64 C 0.13333(8) 0.86551(7) 0.2621(4) 0.0377(9) Uani 1 1 d . . .
H64A H 0.1484 0.8797 0.2997 0.045 Uiso 1 1 calc R . .
H64B H 0.1374 0.8612 0.1723 0.045 Uiso 1 1 calc R . .
C65 C 0.12389(8) 0.84361(7) 0.3590(4) 0.0382(10) Uani 1 1 d . . .
C66 C 0.09938(9) 0.82882(9) 0.3869(5) 0.0566(13) Uani 1 1 d . . .
H66 H 0.0877 0.8323 0.3473 0.068 Uiso 1 1 calc R . .
C67 C 0.09156(11) 0.80859(10) 0.4735(6) 0.0729(16) Uani 1 1 d . . .
H67 H 0.0744 0.7986 0.4894 0.087 Uiso 1 1 calc R . .
C68 C 0.13044(12) 0.81691(9) 0.5095(5) 0.0677(16) Uani 1 1 d . . .
H68 H 0.1417 0.8131 0.5525 0.081 Uiso 1 1 calc R . .
C69 C 0.14013(10) 0.83754(9) 0.4229(5) 0.0587(13) Uani 1 1 d . . .
H69 H 0.1573 0.8472 0.4080 0.070 Uiso 1 1 calc R . .
C70 C 0.07843(8) 0.90627(8) 0.3916(4) 0.0422(10) Uani 1 1 d . . .
H70A H 0.0914 0.9217 0.4305 0.063 Uiso 1 1 calc R . .
H70B H 0.0671 0.8962 0.4640 0.063 Uiso 1 1 calc R . .
H70C H 0.0694 0.9098 0.3226 0.063 Uiso 1 1 calc R . .
C71 C 0.26415(7) 1.01119(7) 0.3396(4) 0.0347(9) Uani 1 1 d . . .
H71A H 0.2530 1.0140 0.3983 0.042 Uiso 1 1 calc R . .
H71B H 0.2678 1.0215 0.2567 0.042 Uiso 1 1 calc R . .
C72 C 0.28769(7) 1.01807(7) 0.4153(4) 0.0344(9) Uani 1 1 d . . .
C73 C 0.29393(8) 1.00066(8) 0.4558(4) 0.0439(10) Uani 1 1 d . . .
H73 H 0.2829 0.9837 0.4403 0.053 Uiso 1 1 calc R . .
C74 C 0.31636(9) 1.00834(9) 0.5187(5) 0.0558(12) Uani 1 1 d . . .
H74 H 0.3201 0.9962 0.5477 0.067 Uiso 1 1 calc R . .
C75 C 0.32695(9) 1.04885(9) 0.5008(5) 0.0587(13) Uani 1 1 d . . .
H75 H 0.3384 1.0658 0.5152 0.070 Uiso 1 1 calc R . .
C76 C 0.30469(8) 1.04282(8) 0.4389(5) 0.0483(11) Uani 1 1 d . . .
H76 H 0.3011 1.0553 0.4133 0.058 Uiso 1 1 calc R . .
C77 C 0.21461(8) 0.91173(7) 0.2606(4) 0.0382(9) Uani 1 1 d . . .
H77A H 0.1990 0.9082 0.3026 0.057 Uiso 1 1 calc R . .
H77B H 0.2225 0.9048 0.3170 0.057 Uiso 1 1 calc R . .
H77C H 0.2115 0.9044 0.1694 0.057 Uiso 1 1 calc R . .
C78 C 0.11802(7) 1.01851(8) 0.3573(4) 0.0449(10) Uani 1 1 d . . .
H78A H 0.1063 1.0009 0.3740 0.054 Uiso 1 1 calc R . .
H78B H 0.1171 1.0221 0.2599 0.054 Uiso 1 1 calc R . .
C79 C 0.11194(7) 1.03441(8) 0.4470(4) 0.0382(9) Uani 1 1 d . . .
C80 C 0.09728(9) 1.02536(9) 0.5640(4) 0.0518(12) Uani 1 1 d . . .
H80 H 0.0900 1.0085 0.5877 0.062 Uiso 1 1 calc R . .
C81 C 0.09347(10) 1.04147(9) 0.6457(5) 0.0633(14) Uani 1 1 d . . .
H81 H 0.0835 1.0350 0.7246 0.076 Uiso 1 1 calc R . .
C82 C 0.11675(9) 1.07366(9) 0.5045(5) 0.0527(12) Uani 1 1 d . . .
H82 H 0.1236 1.0905 0.4817 0.063 Uiso 1 1 calc R . .
C83 C 0.12147(8) 1.05903(8) 0.4179(4) 0.0492(11) Uani 1 1 d . . .
H83 H 0.1312 1.0660 0.3387 0.059 Uiso 1 1 calc R . .
C84 C 0.21776(8) 1.06428(8) 0.3808(4) 0.0447(10) Uani 1 1 d . . .
H84A H 0.2254 1.0544 0.4014 0.067 Uiso 1 1 calc R . .
H84B H 0.2233 1.0777 0.4471 0.067 Uiso 1 1 calc R . .
H84C H 0.2225 1.0711 0.2888 0.067 Uiso 1 1 calc R . .
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'
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
C4 O1 C22 116.3(3) . . ?
C5 O2 C28 115.8(3) . . ?
C11 O3 C29 116.8(3) . . ?
C12 O4 C35 116.4(3) . . ?
C18 O5 C36 116.6(3) . . ?
C19 O6 C42 116.1(3) . . ?
C47 O7 C64 116.5(3) . . ?
C46 O8 C70 116.6(3) . . ?
C54 O9 C71 116.9(3) . . ?
C53 O10 C77 116.8(3) . . ?
C60 O11 C84 117.6(3) . . ?
C61 O12 C78 116.1(3) . . ?
C26 N1 C25 115.5(4) . . ?
C33 N2 C32 115.6(4) . . ?
C39 N3 C40 115.0(4) . . ?
C67 N4 C68 115.5(4) . . ?
C75 N5 C74 115.7(4) . . ?
C81 N6 C82 115.6(4) . . ?
C2 C1 C21 113.0(3) . . ?
C2 C1 H1A 109.0 . . ?
C21 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C21 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C7 C2 C3 118.9(3) . . ?
C7 C2 C1 123.7(3) . . ?
C3 C2 C1 117.4(3) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 O1 125.0(3) . . ?
C3 C4 C5 119.4(3) . . ?
O1 C4 C5 115.6(3) . . ?
O2 C5 C6 124.6(3) . . ?
O2 C5 C4 116.4(3) . . ?
C6 C5 C4 119.0(3) . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 119.2(3) . . ?
C2 C7 C8 123.0(3) . . ?
C6 C7 C8 117.8(3) . . ?
C7 C8 C9 115.2(3) . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C14 C9 C10 119.2(3) . . ?
C14 C9 C8 123.3(3) . . ?
C10 C9 C8 117.5(3) . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O3 C11 C10 124.6(3) . . ?
O3 C11 C12 116.9(3) . . ?
C10 C11 C12 118.5(3) . . ?
C13 C12 O4 124.3(3) . . ?
C13 C12 C11 119.6(3) . . ?
O4 C12 C11 116.1(3) . . ?
C12 C13 C14 122.2(3) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C9 C14 C13 118.4(3) . . ?
C9 C14 C15 123.4(3) . . ?
C13 C14 C15 118.1(3) . . ?
C16 C15 C14 110.6(3) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C21 C16 C17 118.5(3) . . ?
C21 C16 C15 124.1(3) . . ?
C17 C16 C15 117.3(3) . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 O5 124.8(3) . . ?
C17 C18 C19 119.5(3) . . ?
O5 C18 C19 115.6(3) . . ?
O6 C19 C20 125.3(3) . . ?
O6 C19 C18 116.2(3) . . ?
C20 C19 C18 118.5(3) . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C20 119.2(3) . . ?
C16 C21 C1 124.3(3) . . ?
C20 C21 C1 116.6(3) . . ?
O1 C22 C23 108.8(3) . . ?
O1 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
O1 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C27 C23 C24 117.1(4) . . ?
C27 C23 C22 122.7(4) . . ?
C24 C23 C22 120.3(4) . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
N1 C25 C24 123.9(4) . . ?
N1 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
N1 C26 C27 125.0(4) . . ?
N1 C26 H26 117.5 . . ?
C27 C26 H26 117.5 . . ?
C26 C27 C23 118.9(4) . . ?
C26 C27 H27 120.6 . . ?
C23 C27 H27 120.6 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C30 108.9(3) . . ?
O3 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
O3 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C31 C30 C34 117.0(4) . . ?
C31 C30 C29 122.1(4) . . ?
C34 C30 C29 120.8(3) . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N2 C32 C31 124.0(4) . . ?
N2 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
N2 C33 C34 124.8(4) . . ?
N2 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
C33 C34 C30 119.2(4) . . ?
C33 C34 H34 120.4 . . ?
C30 C34 H34 120.4 . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C36 C37 109.4(3) . . ?
O5 C36 H36A 109.8 . . ?
C37 C36 H36A 109.8 . . ?
O5 C36 H36B 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C38 C37 C41 117.2(4) . . ?
C38 C37 C36 119.2(4) . . ?
C41 C37 C36 123.5(4) . . ?
C39 C38 C37 119.7(5) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
N3 C39 C38 124.4(5) . . ?
N3 C39 H39 117.8 . . ?
C38 C39 H39 117.8 . . ?
N3 C40 C41 125.3(5) . . ?
N3 C40 H40 117.3 . . ?
C41 C40 H40 117.3 . . ?
C37 C41 C40 118.3(4) . . ?
C37 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C63 C43 C44 116.3(3) . . ?
C63 C43 H43A 108.2 . . ?
C44 C43 H43A 108.2 . . ?
C63 C43 H43B 108.2 . . ?
C44 C43 H43B 108.2 . . ?
H43A C43 H43B 107.4 . . ?
C49 C44 C45 119.4(3) . . ?
C49 C44 C43 123.3(3) . . ?
C45 C44 C43 117.3(3) . . ?
C46 C45 C44 121.9(3) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
O8 C46 C45 125.4(3) . . ?
O8 C46 C47 116.2(3) . . ?
C45 C46 C47 118.4(3) . . ?
C48 C47 O7 124.1(3) . . ?
C48 C47 C46 119.9(3) . . ?
O7 C47 C46 116.0(3) . . ?
C47 C48 C49 122.0(3) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C44 C49 C48 118.4(3) . . ?
C44 C49 C50 124.2(3) . . ?
C48 C49 C50 117.2(3) . . ?
C49 C50 C51 109.0(3) . . ?
C49 C50 H50A 109.9 . . ?
C51 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
C51 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C56 C51 C52 118.9(3) . . ?
C56 C51 C50 123.1(3) . . ?
C52 C51 C50 117.7(3) . . ?
C53 C52 C51 122.5(3) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
O10 C53 C52 125.3(3) . . ?
O10 C53 C54 115.8(3) . . ?
C52 C53 C54 118.8(3) . . ?
O9 C54 C55 125.2(3) . . ?
O9 C54 C53 115.9(3) . . ?
C55 C54 C53 118.9(3) . . ?
C54 C55 C56 122.1(3) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C51 C56 C55 118.7(3) . . ?
C51 C56 C57 124.4(3) . . ?
C55 C56 C57 116.8(3) . . ?
C56 C57 C58 113.5(3) . . ?
C56 C57 H57A 108.9 . . ?
C58 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
C58 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
C63 C58 C59 117.7(3) . . ?
C63 C58 C57 123.5(3) . . ?
C59 C58 C57 118.8(3) . . ?
C60 C59 C58 122.7(4) . . ?
C60 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
C59 C60 O11 124.8(3) . . ?
C59 C60 C61 119.1(3) . . ?
O11 C60 C61 116.0(3) . . ?
O12 C61 C62 124.1(3) . . ?
O12 C61 C60 116.7(3) . . ?
C62 C61 C60 119.2(3) . . ?
C61 C62 C63 122.1(4) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C62 C63 C58 119.1(3) . . ?
C62 C63 C43 118.4(3) . . ?
C58 C63 C43 122.5(3) . . ?
O7 C64 C65 107.6(3) . . ?
O7 C64 H64A 110.2 . . ?
C65 C64 H64A 110.2 . . ?
O7 C64 H64B 110.2 . . ?
C65 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
C66 C65 C69 116.7(4) . . ?
C66 C65 C64 122.3(4) . . ?
C69 C65 C64 121.0(4) . . ?
C65 C66 C67 120.2(5) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
N4 C67 C66 124.5(5) . . ?
N4 C67 H67 117.8 . . ?
C66 C67 H67 117.8 . . ?
N4 C68 C69 124.4(5) . . ?
N4 C68 H68 117.8 . . ?
C69 C68 H68 117.8 . . ?
C65 C69 C68 118.8(5) . . ?
C65 C69 H69 120.6 . . ?
C68 C69 H69 120.6 . . ?
O8 C70 H70A 109.5 . . ?
O8 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O8 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O9 C71 C72 108.2(3) . . ?
O9 C71 H71A 110.0 . . ?
C72 C71 H71A 110.0 . . ?
O9 C71 H71B 110.0 . . ?
C72 C71 H71B 110.0 . . ?
H71A C71 H71B 108.4 . . ?
C73 C72 C76 117.9(4) . . ?
C73 C72 C71 122.3(3) . . ?
C76 C72 C71 119.6(4) . . ?
C74 C73 C72 119.4(4) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
N5 C74 C73 123.8(4) . . ?
N5 C74 H74 118.1 . . ?
C73 C74 H74 118.1 . . ?
N5 C75 C76 124.4(4) . . ?
N5 C75 H75 117.8 . . ?
C76 C75 H75 117.8 . . ?
C75 C76 C72 118.7(4) . . ?
C75 C76 H76 120.6 . . ?
C72 C76 H76 120.6 . . ?
O10 C77 H77A 109.5 . . ?
O10 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O10 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O12 C78 C79 107.0(3) . . ?
O12 C78 H78A 110.3 . . ?
C79 C78 H78A 110.3 . . ?
O12 C78 H78B 110.3 . . ?
C79 C78 H78B 110.3 . . ?
H78A C78 H78B 108.6 . . ?
C83 C79 C80 116.9(4) . . ?
C83 C79 C78 120.5(4) . . ?
C80 C79 C78 122.6(4) . . ?
C81 C80 C79 119.3(4) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
N6 C81 C80 123.9(4) . . ?
N6 C81 H81 118.0 . . ?
C80 C81 H81 118.0 . . ?
N6 C82 C83 124.4(4) . . ?
N6 C82 H82 117.8 . . ?
C83 C82 H82 117.8 . . ?
C79 C83 C82 119.9(4) . . ?
C79 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
O11 C84 H84A 109.5 . . ?
O11 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O11 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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
O1 C4 1.400(4) . ?
O1 C22 1.440(4) . ?
O2 C5 1.390(4) . ?
O2 C28 1.453(4) . ?
O3 C11 1.393(4) . ?
O3 C29 1.452(4) . ?
O4 C12 1.403(4) . ?
O4 C35 1.450(4) . ?
O5 C18 1.396(4) . ?
O5 C36 1.437(5) . ?
O6 C19 1.392(4) . ?
O6 C42 1.446(5) . ?
O7 C47 1.401(4) . ?
O7 C64 1.438(5) . ?
O8 C46 1.387(4) . ?
O8 C70 1.451(5) . ?
O9 C54 1.389(4) . ?
O9 C71 1.442(4) . ?
O10 C53 1.386(4) . ?
O10 C77 1.446(4) . ?
O11 C60 1.398(4) . ?
O11 C84 1.435(5) . ?
O12 C61 1.395(4) . ?
O12 C78 1.453(5) . ?
N1 C26 1.350(5) . ?
N1 C25 1.352(6) . ?
N2 C33 1.346(5) . ?
N2 C32 1.361(6) . ?
N3 C39 1.348(7) . ?
N3 C40 1.349(6) . ?
N4 C67 1.329(7) . ?
N4 C68 1.338(7) . ?
N5 C75 1.347(6) . ?
N5 C74 1.361(6) . ?
N6 C81 1.343(6) . ?
N6 C82 1.350(6) . ?
C1 C2 1.538(5) . ?
C1 C21 1.539(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.414(5) . ?
C2 C3 1.421(5) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(5) . ?
C5 C6 1.403(5) . ?
C6 C7 1.416(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.538(5) . ?
C8 C9 1.540(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.410(5) . ?
C9 C10 1.421(5) . ?
C10 C11 1.399(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.422(5) . ?
C12 C13 1.391(5) . ?
C13 C14 1.419(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.543(5) . ?
C15 C16 1.538(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.399(5) . ?
C16 C17 1.428(5) . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.422(5) . ?
C19 C20 1.400(5) . ?
C20 C21 1.425(5) . ?
C20 H20 0.9500 . ?
C22 C23 1.520(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C27 1.399(6) . ?
C23 C24 1.407(6) . ?
C24 C25 1.396(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.395(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.520(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.408(5) . ?
C30 C34 1.409(6) . ?
C31 C32 1.401(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.393(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.517(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.401(6) . ?
C37 C41 1.401(6) . ?
C38 C39 1.396(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.406(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C63 1.542(5) . ?
C43 C44 1.548(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.397(5) . ?
C44 C45 1.425(5) . ?
C45 C46 1.400(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.418(5) . ?
C47 C48 1.387(5) . ?
C48 C49 1.427(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.534(5) . ?
C50 C51 1.544(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.408(5) . ?
C51 C52 1.415(5) . ?
C52 C53 1.392(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.430(5) . ?
C54 C55 1.399(5) . ?
C55 C56 1.423(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.530(5) . ?
C57 C58 1.531(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C63 1.422(5) . ?
C58 C59 1.427(5) . ?
C59 C60 1.388(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.411(5) . ?
C61 C62 1.399(5) . ?
C62 C63 1.412(5) . ?
C62 H62 0.9500 . ?
C64 C65 1.527(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.371(6) . ?
C65 C69 1.403(6) . ?
C66 C67 1.397(6) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.408(7) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.512(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.392(6) . ?
C72 C76 1.397(6) . ?
C73 C74 1.386(6) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.392(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.516(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C83 1.381(6) . ?
C79 C80 1.402(6) . ?
C80 C81 1.401(6) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.389(6) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 C1 C2 C7 -86.8(4) . . . . ?
C21 C1 C2 C3 90.7(4) . . . . ?
C7 C2 C3 C4 1.7(5) . . . . ?
C1 C2 C3 C4 -175.9(3) . . . . ?
C2 C3 C4 O1 180.0(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C22 O1 C4 C3 1.0(5) . . . . ?
C22 O1 C4 C5 -178.5(3) . . . . ?
C28 O2 C5 C6 -6.4(5) . . . . ?
C28 O2 C5 C4 172.3(3) . . . . ?
C3 C4 C5 O2 -179.7(3) . . . . ?
O1 C4 C5 O2 -0.2(4) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
O1 C4 C5 C6 178.6(3) . . . . ?
O2 C5 C6 C7 179.9(3) . . . . ?
C4 C5 C6 C7 1.2(5) . . . . ?
C3 C2 C7 C6 -1.3(5) . . . . ?
C1 C2 C7 C6 176.1(3) . . . . ?
C3 C2 C7 C8 176.7(3) . . . . ?
C1 C2 C7 C8 -5.9(5) . . . . ?
C5 C6 C7 C2 -0.1(5) . . . . ?
C5 C6 C7 C8 -178.3(3) . . . . ?
C2 C7 C8 C9 96.5(4) . . . . ?
C6 C7 C8 C9 -85.4(4) . . . . ?
C7 C8 C9 C14 -98.6(4) . . . . ?
C7 C8 C9 C10 82.8(4) . . . . ?
C14 C9 C10 C11 0.9(5) . . . . ?
C8 C9 C10 C11 179.6(3) . . . . ?
C29 O3 C11 C10 -5.2(5) . . . . ?
C29 O3 C11 C12 175.6(3) . . . . ?
C9 C10 C11 O3 -178.7(3) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C35 O4 C12 C13 18.0(5) . . . . ?
C35 O4 C12 C11 -161.6(3) . . . . ?
O3 C11 C12 C13 177.3(3) . . . . ?
C10 C11 C12 C13 -2.0(5) . . . . ?
O3 C11 C12 O4 -3.0(4) . . . . ?
C10 C11 C12 O4 177.6(3) . . . . ?
O4 C12 C13 C14 -177.5(3) . . . . ?
C11 C12 C13 C14 2.1(5) . . . . ?
C10 C9 C14 C13 -0.9(5) . . . . ?
C8 C9 C14 C13 -179.4(3) . . . . ?
C10 C9 C14 C15 -177.4(3) . . . . ?
C8 C9 C14 C15 4.0(5) . . . . ?
C12 C13 C14 C9 -0.7(5) . . . . ?
C12 C13 C14 C15 176.1(3) . . . . ?
C9 C14 C15 C16 91.4(4) . . . . ?
C13 C14 C15 C16 -85.1(4) . . . . ?
C14 C15 C16 C21 -93.1(4) . . . . ?
C14 C15 C16 C17 82.2(4) . . . . ?
C21 C16 C17 C18 2.5(5) . . . . ?
C15 C16 C17 C18 -173.1(3) . . . . ?
C16 C17 C18 O5 180.0(3) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C36 O5 C18 C17 -22.4(5) . . . . ?
C36 O5 C18 C19 157.8(3) . . . . ?
C42 O6 C19 C20 3.6(5) . . . . ?
C42 O6 C19 C18 -176.9(3) . . . . ?
C17 C18 C19 O6 178.6(3) . . . . ?
O5 C18 C19 O6 -1.7(4) . . . . ?
C17 C18 C19 C20 -1.9(5) . . . . ?
O5 C18 C19 C20 177.9(3) . . . . ?
O6 C19 C20 C21 -178.6(3) . . . . ?
C18 C19 C20 C21 1.9(5) . . . . ?
C17 C16 C21 C20 -2.4(5) . . . . ?
C15 C16 C21 C20 172.8(3) . . . . ?
C17 C16 C21 C1 178.0(3) . . . . ?
C15 C16 C21 C1 -6.7(5) . . . . ?
C19 C20 C21 C16 0.3(5) . . . . ?
C19 C20 C21 C1 179.9(3) . . . . ?
C2 C1 C21 C16 101.2(4) . . . . ?
C2 C1 C21 C20 -78.4(4) . . . . ?
C4 O1 C22 C23 179.6(3) . . . . ?
O1 C22 C23 C27 -28.7(5) . . . . ?
O1 C22 C23 C24 151.8(4) . . . . ?
C27 C23 C24 C25 0.1(6) . . . . ?
C22 C23 C24 C25 179.7(4) . . . . ?
C26 N1 C25 C24 -0.6(6) . . . . ?
C23 C24 C25 N1 0.4(7) . . . . ?
C25 N1 C26 C27 0.4(6) . . . . ?
N1 C26 C27 C23 0.1(6) . . . . ?
C24 C23 C27 C26 -0.3(5) . . . . ?
C22 C23 C27 C26 -179.9(4) . . . . ?
C11 O3 C29 C30 167.7(3) . . . . ?
O3 C29 C30 C31 131.0(4) . . . . ?
O3 C29 C30 C34 -52.1(5) . . . . ?
C34 C30 C31 C32 -0.5(5) . . . . ?
C29 C30 C31 C32 176.5(4) . . . . ?
C33 N2 C32 C31 0.7(6) . . . . ?
C30 C31 C32 N2 -0.2(6) . . . . ?
C32 N2 C33 C34 -0.6(6) . . . . ?
N2 C33 C34 C30 -0.1(6) . . . . ?
C31 C30 C34 C33 0.6(6) . . . . ?
C29 C30 C34 C33 -176.4(4) . . . . ?
C18 O5 C36 C37 -169.7(3) . . . . ?
O5 C36 C37 C38 170.2(3) . . . . ?
O5 C36 C37 C41 -11.4(5) . . . . ?
C41 C37 C38 C39 -1.6(6) . . . . ?
C36 C37 C38 C39 176.9(4) . . . . ?
C40 N3 C39 C38 0.6(8) . . . . ?
C37 C38 C39 N3 1.1(7) . . . . ?
C39 N3 C40 C41 -1.9(8) . . . . ?
C38 C37 C41 C40 0.4(7) . . . . ?
C36 C37 C41 C40 -178.0(4) . . . . ?
N3 C40 C41 C37 1.5(8) . . . . ?
C63 C43 C44 C49 -101.5(4) . . . . ?
C63 C43 C44 C45 81.0(4) . . . . ?
C49 C44 C45 C46 0.7(5) . . . . ?
C43 C44 C45 C46 178.3(3) . . . . ?
C70 O8 C46 C45 -9.3(5) . . . . ?
C70 O8 C46 C47 170.5(3) . . . . ?
C44 C45 C46 O8 179.6(3) . . . . ?
C44 C45 C46 C47 -0.2(5) . . . . ?
C64 O7 C47 C48 30.9(5) . . . . ?
C64 O7 C47 C46 -149.0(3) . . . . ?
O8 C46 C47 C48 179.1(3) . . . . ?
C45 C46 C47 C48 -1.1(5) . . . . ?
O8 C46 C47 O7 -1.0(5) . . . . ?
C45 C46 C47 O7 178.8(3) . . . . ?
O7 C47 C48 C49 -178.0(3) . . . . ?
C46 C47 C48 C49 1.9(5) . . . . ?
C45 C44 C49 C48 0.1(5) . . . . ?
C43 C44 C49 C48 -177.4(3) . . . . ?
C45 C44 C49 C50 -174.7(3) . . . . ?
C43 C44 C49 C50 7.8(5) . . . . ?
C47 C48 C49 C44 -1.4(5) . . . . ?
C47 C48 C49 C50 173.7(3) . . . . ?
C44 C49 C50 C51 89.7(4) . . . . ?
C48 C49 C50 C51 -85.2(4) . . . . ?
C49 C50 C51 C56 -95.0(4) . . . . ?
C49 C50 C51 C52 79.5(4) . . . . ?
C56 C51 C52 C53 0.8(5) . . . . ?
C50 C51 C52 C53 -174.0(3) . . . . ?
C77 O10 C53 C52 -20.7(5) . . . . ?
C77 O10 C53 C54 159.1(3) . . . . ?
C51 C52 C53 O10 178.2(3) . . . . ?
C51 C52 C53 C54 -1.6(5) . . . . ?
C71 O9 C54 C55 3.7(5) . . . . ?
C71 O9 C54 C53 -177.0(3) . . . . ?
O10 C53 C54 O9 1.7(4) . . . . ?
C52 C53 C54 O9 -178.5(3) . . . . ?
O10 C53 C54 C55 -179.0(3) . . . . ?
C52 C53 C54 C55 0.8(5) . . . . ?
O9 C54 C55 C56 180.0(3) . . . . ?
C53 C54 C55 C56 0.7(5) . . . . ?
C52 C51 C56 C55 0.8(5) . . . . ?
C50 C51 C56 C55 175.3(3) . . . . ?
C52 C51 C56 C57 -178.0(3) . . . . ?
C50 C51 C56 C57 -3.4(5) . . . . ?
C54 C55 C56 C51 -1.5(5) . . . . ?
C54 C55 C56 C57 177.3(3) . . . . ?
C51 C56 C57 C58 100.8(4) . . . . ?
C55 C56 C57 C58 -77.9(4) . . . . ?
C56 C57 C58 C63 -90.4(4) . . . . ?
C56 C57 C58 C59 89.3(4) . . . . ?
C63 C58 C59 C60 -0.8(5) . . . . ?
C57 C58 C59 C60 179.4(3) . . . . ?
C58 C59 C60 O11 178.9(3) . . . . ?
C58 C59 C60 C61 -2.6(5) . . . . ?
C84 O11 C60 C59 2.6(5) . . . . ?
C84 O11 C60 C61 -176.0(3) . . . . ?
C78 O12 C61 C62 -26.5(5) . . . . ?
C78 O12 C61 C60 153.2(3) . . . . ?
C59 C60 C61 O12 -176.0(3) . . . . ?
O11 C60 C61 O12 2.7(4) . . . . ?
C59 C60 C61 C62 3.7(5) . . . . ?
O11 C60 C61 C62 -177.6(3) . . . . ?
O12 C61 C62 C63 178.2(3) . . . . ?
C60 C61 C62 C63 -1.5(5) . . . . ?
C61 C62 C63 C58 -2.0(5) . . . . ?
C61 C62 C63 C43 -179.3(3) . . . . ?
C59 C58 C63 C62 3.1(5) . . . . ?
C57 C58 C63 C62 -177.2(3) . . . . ?
C59 C58 C63 C43 -179.7(3) . . . . ?
C57 C58 C63 C43 0.0(5) . . . . ?
C44 C43 C63 C62 -91.8(4) . . . . ?
C44 C43 C63 C58 90.9(4) . . . . ?
C47 O7 C64 C65 165.7(3) . . . . ?
O7 C64 C65 C66 18.3(5) . . . . ?
O7 C64 C65 C69 -162.4(4) . . . . ?
C69 C65 C66 C67 -1.1(7) . . . . ?
C64 C65 C66 C67 178.3(4) . . . . ?
C68 N4 C67 C66 0.0(8) . . . . ?
C65 C66 C67 N4 0.9(9) . . . . ?
C67 N4 C68 C69 -0.6(8) . . . . ?
C66 C65 C69 C68 0.5(6) . . . . ?
C64 C65 C69 C68 -178.9(4) . . . . ?
N4 C68 C69 C65 0.4(8) . . . . ?
C54 O9 C71 C72 -170.2(3) . . . . ?
O9 C71 C72 C73 -8.6(5) . . . . ?
O9 C71 C72 C76 167.3(3) . . . . ?
C76 C72 C73 C74 0.8(6) . . . . ?
C71 C72 C73 C74 176.8(4) . . . . ?
C75 N5 C74 C73 1.1(7) . . . . ?
C72 C73 C74 N5 -1.6(7) . . . . ?
C74 N5 C75 C76 0.1(7) . . . . ?
N5 C75 C76 C72 -0.8(7) . . . . ?
C73 C72 C76 C75 0.3(6) . . . . ?
C71 C72 C76 C75 -175.8(4) . . . . ?
C61 O12 C78 C79 -165.3(3) . . . . ?
O12 C78 C79 C83 76.8(5) . . . . ?
O12 C78 C79 C80 -101.2(5) . . . . ?
C83 C79 C80 C81 -1.2(7) . . . . ?
C78 C79 C80 C81 176.8(4) . . . . ?
C82 N6 C81 C80 1.1(8) . . . . ?
C79 C80 C81 N6 0.1(8) . . . . ?
C81 N6 C82 C83 -1.1(7) . . . . ?
C80 C79 C83 C82 1.3(7) . . . . ?
C78 C79 C83 C82 -176.8(4) . . . . ?
N6 C82 C83 C79 -0.1(8) . . . . ?
