#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509745.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509745
loop_
_publ_author_name
'Santra, Ramkinkar'
'Biradha, Kumar'
_publ_section_title
;
 Two-Dimensional Organic Brick-Wall Layers as Hosts for the Inclusion and
 Study of Aromatics Ensembles: Acid−Pyridine and
 Acid−Carbonyl Synthons for Multicomponent Materials
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4969
_journal_paper_doi               10.1021/cg900759e
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C76 H69 N4 O17'
_chemical_formula_weight         1310.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                110.186(4)
_cell_angle_beta                 105.113(4)
_cell_angle_gamma                106.318(3)
_cell_formula_units_Z            2
_cell_length_a                   14.1531(15)
_cell_length_b                   16.3725(17)
_cell_length_c                   17.312(3)
_cell_measurement_reflns_used    12224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.63
_cell_volume                     3316.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker CCD APEX-2'
_diffrn_measurement_method       hemisphere
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39463
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1378
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         12224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1161P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                6169
_reflns_number_total             12224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900759esup1.cif
_cod_data_source_block           12
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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_cell_volume        3316.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509745
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
O11A O 0.38170(16) 0.61311(17) -0.37286(15) 0.0671(6) Uani 1 1 d .
O12A O 0.45383(17) 0.60918(18) -0.24451(15) 0.0695(7) Uani 1 1 d .
H12O H 0.389(2) 0.6121(18) -0.2325(17) 0.050 Uiso 1 1 d .
O13A O 0.81049(17) 0.64525(17) -0.12454(14) 0.0627(7) Uani 1 1 d .
H13O H 0.862(2) 0.6491(19) -0.0868(19) 0.050 Uiso 1 1 d .
O14A O 0.90505(16) 0.62359(18) -0.20807(14) 0.0720(7) Uani 1 1 d .
O15A O 0.77256(17) 0.62847(16) -0.49673(14) 0.0627(6) Uani 1 1 d .
H15O H 0.786(2) 0.6284(18) -0.5513(18) 0.050 Uiso 1 1 d .
O16A O 0.60732(17) 0.61440(15) -0.55994(13) 0.0610(6) Uani 1 1 d .
C11A C 0.5571(2) 0.61650(19) -0.32881(17) 0.0382(6) Uani 1 1 d .
C12A C 0.6411(2) 0.62274(19) -0.26060(17) 0.0410(6) Uani 1 1 d .
H12A H 0.6331 0.6239 -0.2086 0.049 Uiso 1 1 calc R
C13A C 0.73657(19) 0.62716(19) -0.26951(17) 0.0380(6) Uani 1 1 d .
C14A C 0.7482(2) 0.62598(18) -0.34740(17) 0.0391(6) Uani 1 1 d .
H14A H 0.8121 0.6289 -0.3539 0.047 Uiso 1 1 calc R
C15A C 0.6647(2) 0.62051(18) -0.41536(16) 0.0370(6) Uani 1 1 d .
C16A C 0.5698(2) 0.61582(18) -0.40586(17) 0.0387(6) Uani 1 1 d .
H16A H 0.5140 0.6122 -0.4514 0.046 Uiso 1 1 calc R
C17A C 0.4546(2) 0.6123(2) -0.3180(2) 0.0458(7) Uani 1 1 d .
C18A C 0.8264(2) 0.6319(2) -0.19913(18) 0.0452(7) Uani 1 1 d .
C19A C 0.6784(2) 0.6207(2) -0.49823(18) 0.0431(7) Uani 1 1 d .
O21A O 0.83243(16) 0.88721(18) 0.00156(14) 0.0706(7) Uani 1 1 d .
O22A O 0.93437(17) 0.88168(17) -0.07707(14) 0.0647(6) Uani 1 1 d .
H22O H 0.878(2) 0.8784(18) -0.1205(19) 0.050 Uiso 1 1 d .
O23A O 1.27349(16) 0.88424(17) 0.02624(14) 0.0636(6) Uani 1 1 d .
H23O H 1.340(2) 0.8822(17) 0.0130(17) 0.050 Uiso 1 1 d .
O24A O 1.34459(16) 0.87191(16) 0.15009(14) 0.0657(6) Uani 1 1 d .
O25A O 1.12655(18) 0.88195(17) 0.34606(14) 0.0690(6) Uani 1 1 d .
O26A O 0.96365(17) 0.87614(16) 0.28606(14) 0.0628(6) Uani 1 1 d .
H26O H 0.950(2) 0.8714(18) 0.3348(19) 0.050 Uiso 1 1 d .
C21A C 1.00262(19) 0.88581(18) 0.06304(16) 0.0384(6) Uani 1 1 d .
C22A C 1.0943(2) 0.88413(18) 0.05045(17) 0.0397(6) Uani 1 1 d .
H22A H 1.1022 0.8850 -0.0009 0.048 Uiso 1 1 calc R
C23A C 1.17486(19) 0.88110(18) 0.11381(16) 0.0362(6) Uani 1 1 d .
C24A C 1.1620(2) 0.87888(18) 0.19018(17) 0.0378(6) Uani 1 1 d .
H24A H 1.2151 0.8756 0.2324 0.045 Uiso 1 1 calc R
C25A C 1.0700(2) 0.88150(18) 0.20360(16) 0.0368(6) Uani 1 1 d .
C26A C 0.9903(2) 0.88489(19) 0.13963(17) 0.0407(6) Uani 1 1 d .
H26A H 0.9286 0.8865 0.1482 0.049 Uiso 1 1 calc R
C27A C 0.9138(2) 0.8850(2) -0.00615(18) 0.0463(7) Uani 1 1 d .
C28A C 1.2740(2) 0.87872(19) 0.09977(19) 0.0426(7) Uani 1 1 d .
C29A C 1.0579(2) 0.87992(19) 0.28628(19) 0.0438(7) Uani 1 1 d .
O11B O 0.94749(14) 0.64922(15) 0.01639(12) 0.0514(5) Uani 1 1 d .
C11B C 1.02070(19) 0.64143(18) 0.06567(16) 0.0362(6) Uani 1 1 d .
C12B C 1.0164(2) 0.63832(18) 0.15051(16) 0.0368(6) Uani 1 1 d .
C13B C 1.1081(2) 0.6304(2) 0.20954(17) 0.0495(7) Uani 1 1 d .
H13A H 1.0820 0.5966 0.2411 0.059 Uiso 1 1 calc .
H13B H 1.1606 0.6939 0.2540 0.059 Uiso 1 1 calc .
C14B C 1.1622(2) 0.5792(2) 0.15855(18) 0.0489(7) Uani 1 1 d .
H14B H 1.1119 0.5137 0.1181 0.059 Uiso 1 1 calc .
H14C H 1.2223 0.5785 0.2004 0.059 Uiso 1 1 calc .
C15B C 1.2018(2) 0.6266(2) 0.10511(19) 0.0509(7) Uani 1 1 d .
H15A H 1.2580 0.6897 0.1463 0.061 Uiso 1 1 calc .
H15B H 1.2327 0.5898 0.0711 0.061 Uiso 1 1 calc .
C16B C 1.11451(19) 0.63568(18) 0.04177(17) 0.0384(6) Uani 1 1 d .
N21B N 0.8205(2) 0.63045(18) 0.36975(17) 0.0568(7) Uani 1 1 d .
C21B C 0.9240(3) 0.6578(2) 0.3860(2) 0.0581(8) Uani 1 1 d .
H21B H 0.9713 0.6738 0.4429 0.070 Uiso 1 1 calc R
C22B C 0.9660(2) 0.6639(2) 0.32360(18) 0.0514(7) Uani 1 1 d .
H22B H 1.0394 0.6839 0.3385 0.062 Uiso 1 1 calc R
C23B C 0.8964(2) 0.63954(19) 0.23791(17) 0.0421(7) Uani 1 1 d .
C24B C 0.7889(2) 0.6143(2) 0.22225(19) 0.0497(7) Uani 1 1 d .
H24B H 0.7399 0.6003 0.1669 0.060 Uiso 1 1 calc R
C25B C 0.7546(3) 0.6099(2) 0.2889(2) 0.0574(8) Uani 1 1 d .
H25B H 0.6818 0.5916 0.2766 0.069 Uiso 1 1 calc R
C26B C 0.9279(2) 0.64142(19) 0.16366(17) 0.0423(7) Uani 1 1 d .
H26B H 0.8788 0.6454 0.1190 0.051 Uiso 1 1 calc R
N31B N 1.30972(19) 0.61974(17) -0.18145(17) 0.0530(6) Uani 1 1 d .
C31B C 1.2078(2) 0.6045(2) -0.2185(2) 0.0535(8) Uani 1 1 d .
H31B H 1.1786 0.5890 -0.2790 0.064 Uiso 1 1 calc R
C32B C 1.1434(2) 0.6106(2) -0.17149(18) 0.0477(7) Uani 1 1 d .
H32B H 1.0723 0.5993 -0.2003 0.057 Uiso 1 1 calc R
C33B C 1.1844(2) 0.63379(19) -0.08090(17) 0.0401(6) Uani 1 1 d .
C34B C 1.2914(2) 0.6509(2) -0.0423(2) 0.0520(8) Uani 1 1 d .
H34B H 1.3231 0.6675 0.0183 0.062 Uiso 1 1 calc R
C35B C 1.3503(2) 0.6431(2) -0.0940(2) 0.0553(8) Uani 1 1 d .
H35B H 1.4218 0.6546 -0.0670 0.066 Uiso 1 1 calc R
C36B C 1.1107(2) 0.63897(19) -0.03501(17) 0.0404(6) Uani 1 1 d .
H36B H 1.0506 0.6457 -0.0648 0.048 Uiso 1 1 calc R
O11C O 0.79597(15) 0.86554(16) -0.22047(12) 0.0606(6) Uani 1 1 d .
C11C C 0.7197(2) 0.86826(19) -0.27205(16) 0.0387(6) Uani 1 1 d .
C12C C 0.6240(2) 0.86834(19) -0.25133(17) 0.0390(6) Uani 1 1 d .
C13C C 0.5350(2) 0.8732(2) -0.31642(19) 0.0528(8) Uani 1 1 d .
H13C H 0.4985 0.9047 -0.2845 0.063 Uiso 1 1 calc .
H13D H 0.4834 0.8090 -0.3598 0.063 Uiso 1 1 calc .
C14C C 0.5757(2) 0.9265(2) -0.36513(18) 0.0502(7) Uani 1 1 d .
H14D H 0.6230 0.9921 -0.3222 0.060 Uiso 1 1 calc .
H14E H 0.5155 0.9268 -0.4074 0.060 Uiso 1 1 calc .
C15C C 0.6353(2) 0.8821(2) -0.41476(17) 0.0502(7) Uani 1 1 d .
H15C H 0.5851 0.8197 -0.4632 0.060 Uiso 1 1 calc .
H15D H 0.6642 0.9212 -0.4412 0.060 Uiso 1 1 calc .
C16C C 0.7249(2) 0.87148(18) -0.35621(16) 0.0373(6) Uani 1 1 d .
N21C N 0.42199(19) 0.87731(17) -0.03323(17) 0.0522(6) Uani 1 1 d .
C21C C 0.5240(2) 0.8953(2) 0.0056(2) 0.0594(9) Uani 1 1 d .
H21C H 0.5521 0.9110 0.0662 0.071 Uiso 1 1 calc R
C22C C 0.5911(2) 0.8917(2) -0.03973(19) 0.0547(8) Uani 1 1 d .
H22C H 0.6626 0.9052 -0.0095 0.066 Uiso 1 1 calc R
C23C C 0.5517(2) 0.8681(2) -0.13046(17) 0.0433(7) Uani 1 1 d .
C24C C 0.4434(2) 0.8459(2) -0.1715(2) 0.0533(8) Uani 1 1 d .
H24C H 0.4120 0.8269 -0.2327 0.064 Uiso 1 1 calc R
C25C C 0.3830(2) 0.8524(2) -0.1207(2) 0.0554(8) Uani 1 1 d .
H25C H 0.3109 0.8386 -0.1490 0.067 Uiso 1 1 calc R
C26C C 0.6278(2) 0.86651(19) -0.17378(18) 0.0438(7) Uani 1 1 d .
H26C H 0.6897 0.8637 -0.1418 0.053 Uiso 1 1 calc R
N31C N 0.9165(2) 0.87064(18) -0.57952(17) 0.0591(7) Uani 1 1 d .
C31C C 0.9830(3) 0.8900(2) -0.5000(2) 0.0605(8) Uani 1 1 d .
H31C H 1.0552 0.9059 -0.4890 0.073 Uiso 1 1 calc R
C32C C 0.9494(2) 0.8877(2) -0.43174(19) 0.0526(8) Uani 1 1 d .
H32C H 0.9985 0.9003 -0.3770 0.063 Uiso 1 1 calc R
C33C C 0.8427(2) 0.86655(19) -0.44544(17) 0.0412(6) Uani 1 1 d .
C34C C 0.7734(2) 0.8443(2) -0.53041(18) 0.0547(8) Uani 1 1 d .
H34C H 0.7005 0.8273 -0.5442 0.066 Uiso 1 1 calc R
C35C C 0.8142(3) 0.8477(2) -0.5943(2) 0.0619(9) Uani 1 1 d .
H35C H 0.7669 0.8331 -0.6506 0.074 Uiso 1 1 calc R
C36C C 0.8115(2) 0.86524(19) -0.37140(17) 0.0424(7) Uani 1 1 d .
H36C H 0.8595 0.8591 -0.3278 0.051 Uiso 1 1 calc R
C1 C 0.5349(6) 0.4145(6) -0.1209(4) 0.0636(18) Uani 0.50 1 d P
H1 H 0.5401 0.3711 -0.1693 0.076 Uiso 0.50 1 calc PR
C2 C 0.4679(3) 0.3819(3) -0.0907(3) 0.0802(11) Uani 1 1 d .
C3 C 0.4006(4) 0.2846(3) -0.1245(3) 0.0972(13) Uani 1 1 d .
H3 H 0.4017 0.2390 -0.1739 0.117 Uiso 1 1 calc R
C4 C 0.3343(4) 0.2572(3) -0.0853(4) 0.1047(14) Uani 1 1 d .
H4 H 0.2908 0.1931 -0.1075 0.126 Uiso 1 1 calc R
C5 C 0.3318(3) 0.3241(4) -0.0137(4) 0.0987(14) Uani 1 1 d .
H5 H 0.2854 0.3044 0.0120 0.118 Uiso 1 1 calc R
C6 C 0.3954(3) 0.4202(3) 0.0225(3) 0.0778(11) Uani 1 1 d .
C7 C 0.4655(3) 0.4502(2) -0.0171(3) 0.0700(10) Uani 1 1 d .
C8 C 0.4001(6) 0.4906(6) 0.0871(5) 0.068(2) Uani 0.50 1 d P
H8 H 0.3540 0.4764 0.1148 0.082 Uiso 0.50 1 calc PR
O201 O 1.2076(3) 0.7800(3) 0.6058(3) 0.1448(13) Uani 1 1 d .
C201 C 1.1711(3) 0.8141(3) 0.6711(2) 0.0735(11) Uani 1 1 d .
C202 C 1.2178(3) 0.9169(4) 0.7158(3) 0.1019(14) Uani 1 1 d .
C203 C 1.1854(4) 0.9566(3) 0.7810(3) 0.0912(12) Uani 1 1 d .
H203 H 1.2107 1.0226 0.8114 0.109 Uiso 1 1 calc R
C204 C 1.1140(5) 0.8990(6) 0.8031(4) 0.1278(18) Uani 1 1 d .
H204 H 1.0957 0.9290 0.8496 0.153 Uiso 1 1 calc R
C205 C 1.0720(4) 0.8067(5) 0.7625(4) 0.1122(17) Uani 1 1 d .
H205 H 1.0237 0.7720 0.7788 0.135 Uiso 1 1 calc R
C206 C 1.1036(4) 0.7546(5) 0.6859(4) 0.128(2) Uani 1 1 d .
H206 H 1.0774 0.6886 0.6543 0.153 Uiso 1 1 calc R
C207 C 1.2896(4) 0.9728(4) 0.6907(4) 0.146(2) Uani 1 1 d .
H20A H 1.3005 0.9313 0.6423 0.219 Uiso 1 1 calc R
H20B H 1.3571 1.0128 0.7411 0.219 Uiso 1 1 calc R
H20C H 1.2594 1.0118 0.6718 0.219 Uiso 1 1 calc R
O101 O 0.5029(3) 0.6770(2) -0.6704(2) 0.1142(10) Uani 1 1 d .
C101 C 0.4364(3) 0.7098(3) -0.6368(2) 0.0773(11) Uani 1 1 d .
C102 C 0.4291(3) 0.7914(3) -0.6411(2) 0.0820(11) Uani 1 1 d .
C103 C 0.3625(3) 0.8257(3) -0.6052(3) 0.0967(13) Uani 1 1 d .
H103 H 0.3546 0.8788 -0.6092 0.116 Uiso 1 1 calc R
C104 C 0.3095(4) 0.7848(5) -0.5650(3) 0.1193(19) Uani 1 1 d .
H104 H 0.2671 0.8104 -0.5405 0.143 Uiso 1 1 calc R
C105 C 0.3181(4) 0.7056(5) -0.5603(3) 0.130(2) Uani 1 1 d .
H105 H 0.2817 0.6775 -0.5322 0.156 Uiso 1 1 calc R
C106 C 0.3817(4) 0.6659(4) -0.5976(3) 0.1036(15) Uani 1 1 d .
H106 H 0.3863 0.6110 -0.5956 0.124 Uiso 1 1 calc R
C107 C 0.4895(3) 0.8390(4) -0.6822(3) 0.1095(15) Uani 1 1 d .
H10A H 0.4742 0.8931 -0.6800 0.164 Uiso 1 1 calc R
H10B H 0.4687 0.7951 -0.7435 0.164 Uiso 1 1 calc R
H10C H 0.5650 0.8599 -0.6499 0.164 Uiso 1 1 calc R
O1M O 0.1718(2) 0.5915(2) -0.4433(2) 0.0967(9) Uani 1 1 d .
H18M H 0.231(2) 0.5909(19) -0.4185(18) 0.050 Uiso 1 1 d .
C1M C 0.1140(4) 0.5218(3) -0.5331(3) 0.1137(16) Uani 1 1 d .
H1M1 H 0.0519 0.5314 -0.5592 0.171 Uiso 1 1 calc R
H1M2 H 0.0919 0.4596 -0.5355 0.171 Uiso 1 1 calc R
H1M3 H 0.1588 0.5268 -0.5659 0.171 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_3
C12A C11A C16A 119.6(2) .
C12A C11A C17A 119.9(2) .
C16A C11A C17A 120.5(2) .
C11A C12A C13A 120.5(2) .
C12A C13A C14A 119.4(2) .
C12A C13A C18A 121.8(2) .
C14A C13A C18A 118.8(2) .
C15A C14A C13A 120.3(2) .
C14A C15A C16A 119.8(2) .
C14A C15A C19A 119.9(2) .
C16A C15A C19A 120.2(2) .
C15A C16A C11A 120.4(2) .
O11A C17A O12A 124.7(3) .
O11A C17A C11A 122.4(3) .
O12A C17A C11A 112.8(2) .
O14A C18A O13A 123.2(2) .
O14A C18A C13A 124.3(2) .
O13A C18A C13A 112.5(2) .
O16A C19A O15A 124.2(3) .
O16A C19A C15A 122.3(2) .
O15A C19A C15A 113.5(2) .
C26A C21A C22A 120.1(2) .
C26A C21A C27A 118.9(2) .
C22A C21A C27A 121.0(2) .
C23A C22A C21A 120.5(2) .
C22A C23A C24A 119.4(2) .
C22A C23A C28A 120.4(2) .
C24A C23A C28A 120.1(2) .
C25A C24A C23A 120.3(2) .
C24A C25A C26A 119.5(2) .
C24A C25A C29A 119.5(2) .
C26A C25A C29A 121.0(2) .
C21A C26A C25A 120.2(2) .
O21A C27A O22A 123.8(2) .
O21A C27A C21A 123.8(2) .
O22A C27A C21A 112.4(2) .
O24A C28A O23A 124.8(2) .
O24A C28A C23A 123.7(2) .
O23A C28A C23A 111.5(2) .
O25A C29A O26A 124.1(3) .
O25A C29A C25A 123.8(3) .
O26A C29A C25A 112.1(2) .
O11B C11B C12B 119.4(2) .
O11B C11B C16B 120.4(2) .
C12B C11B C16B 120.2(2) .
C26B C12B C13B 127.2(2) .
C26B C12B C11B 115.0(2) .
C13B C12B C11B 117.7(2) .
C12B C13B C14B 113.1(2) .
C13B C14B C15B 111.7(2) .
C16B C15B C14B 112.9(2) .
C36B C16B C15B 126.6(2) .
C36B C16B C11B 115.6(2) .
C15B C16B C11B 117.8(2) .
C25B N21B C21B 117.2(2) .
N21B C21B C22B 123.9(3) .
C21B C22B C23B 118.9(3) .
C24B C23B C22B 117.0(2) .
C24B C23B C26B 117.4(2) .
C22B C23B C26B 125.6(3) .
C25B C24B C23B 119.8(3) .
N21B C25B C24B 123.2(3) .
C12B C26B C23B 130.0(2) .
C31B N31B C35B 117.5(2) .
N31B C31B C32B 123.0(3) .
C31B C32B C33B 120.0(3) .
C34B C33B C32B 116.7(2) .
C34B C33B C36B 126.3(2) .
C32B C33B C36B 117.0(2) .
C35B C34B C33B 119.6(3) .
N31B C35B C34B 123.2(3) .
C16B C36B C33B 131.6(2) .
O11C C11C C16C 118.7(2) .
O11C C11C C12C 120.8(2) .
C16C C11C C12C 120.5(2) .
C26C C12C C13C 126.2(2) .
C26C C12C C11C 115.9(2) .
C13C C12C C11C 117.9(2) .
C12C C13C C14C 111.9(2) .
C13C C14C C15C 111.9(2) .
C16C C15C C14C 113.3(2) .
C36C C16C C11C 115.9(2) .
C36C C16C C15C 126.2(2) .
C11C C16C C15C 117.9(2) .
C21C N21C C25C 117.4(2) .
N21C C21C C22C 123.0(3) .
C21C C22C C23C 120.0(3) .
C22C C23C C24C 116.6(2) .
C22C C23C C26C 116.8(2) .
C24C C23C C26C 126.5(2) .
C25C C24C C23C 119.3(3) .
N21C C25C C24C 123.7(3) .
C12C C26C C23C 131.5(2) .
C31C N31C C35C 118.0(3) .
N31C C31C C32C 122.6(3) .
C33C C32C C31C 119.9(3) .
C32C C33C C34C 116.5(2) .
C32C C33C C36C 117.8(2) .
C34C C33C C36C 125.6(2) .
C35C C34C C33C 119.3(3) .
N31C C35C C34C 123.5(3) .
C16C C36C C33C 130.6(2) .
C2 C1 C8 124.7(6) 2_665
C1 C2 C7 114.9(5) .
C1 C2 C3 125.5(5) .
C7 C2 C3 119.6(4) .
C4 C3 C2 120.7(4) .
C3 C4 C5 119.6(4) .
C4 C5 C6 122.6(4) .
C8 C6 C5 129.9(6) .
C8 C6 C7 111.4(5) .
C5 C6 C7 118.6(4) .
C2 C7 C6 118.9(3) .
C2 C7 C7 119.4(5) 2_665
C6 C7 C7 121.7(5) 2_665
C6 C8 C1 127.8(6) 2_665
C206 C201 O201 120.0(5) .
C206 C201 C202 128.8(5) .
O201 C201 C202 111.2(4) .
C203 C202 C207 122.4(6) .
C203 C202 C201 115.1(4) .
C207 C202 C201 122.4(5) .
C202 C203 C204 120.6(5) .
C205 C204 C203 123.9(6) .
C204 C205 C206 119.1(5) .
C201 C206 C205 112.3(5) .
O101 C101 C106 121.1(4) .
O101 C101 C102 117.7(4) .
C106 C101 C102 121.2(5) .
C101 C102 C103 117.5(4) .
C101 C102 C107 120.8(4) .
C103 C102 C107 121.6(4) .
C104 C103 C102 122.4(5) .
C103 C104 C105 119.6(6) .
C104 C105 C106 120.7(5) .
C101 C106 C105 118.6(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11A C17A 1.213(3) .
O12A C17A 1.295(3) .
O13A C18A 1.323(3) .
O14A C18A 1.200(3) .
O15A C19A 1.294(3) .
O16A C19A 1.212(3) .
C11A C12A 1.391(3) .
C11A C16A 1.388(3) .
C11A C17A 1.496(3) .
C12A C13A 1.384(3) .
C13A C14A 1.395(3) .
C13A C18A 1.476(3) .
C14A C15A 1.390(3) .
C15A C16A 1.380(3) .
C15A C19A 1.498(3) .
O21A C27A 1.203(3) .
O22A C27A 1.320(3) .
O23A C28A 1.305(3) .
O24A C28A 1.202(3) .
O25A C29A 1.204(3) .
O26A C29A 1.317(3) .
C21A C26A 1.386(3) .
C21A C22A 1.376(3) .
C21A C27A 1.487(4) .
C22A C23A 1.387(3) .
C23A C24A 1.392(3) .
C23A C28A 1.494(3) .
C24A C25A 1.390(3) .
C25A C26A 1.388(3) .
C25A C29A 1.493(4) .
O11B C11B 1.227(3) .
C11B C12B 1.503(3) .
C11B C16B 1.507(3) .
C12B C26B 1.342(3) .
C12B C13B 1.497(4) .
C13B C14B 1.506(4) .
C14B C15B 1.514(4) .
C15B C16B 1.503(4) .
C16B C36B 1.337(3) .
N21B C25B 1.326(4) .
N21B C21B 1.325(4) .
C21B C22B 1.380(4) .
C22B C23B 1.393(4) .
C23B C24B 1.383(4) .
C23B C26B 1.473(3) .
C24B C25B 1.379(4) .
N31B C31B 1.327(4) .
N31B C35B 1.339(4) .
C31B C32B 1.373(3) .
C32B C33B 1.390(4) .
C33B C34B 1.387(4) .
C33B C36B 1.470(3) .
C34B C35B 1.372(4) .
O11C C11C 1.231(3) .
C11C C16C 1.496(3) .
C11C C12C 1.489(3) .
C12C C26C 1.341(3) .
C12C C13C 1.497(4) .
C13C C14C 1.511(4) .
C14C C15C 1.506(4) .
C15C C16C 1.498(3) .
C16C C36C 1.341(3) .
N21C C21C 1.320(4) .
N21C C25C 1.332(4) .
C21C C22C 1.381(4) .
C22C C23C 1.389(4) .
C23C C24C 1.389(4) .
C23C C26C 1.464(3) .
C24C C25C 1.376(4) .
N31C C31C 1.318(4) .
N31C C35C 1.318(4) .
C31C C32C 1.392(4) .
C32C C33C 1.384(4) .
C33C C34C 1.391(4) .
C33C C36C 1.466(3) .
C34C C35C 1.385(4) .
C1 C2 1.274(7) .
C1 C8 1.375(9) 2_665
C2 C7 1.391(5) .
C2 C3 1.414(5) .
C3 C4 1.358(6) .
C4 C5 1.359(6) .
C5 C6 1.381(5) .
C6 C8 1.270(7) .
C6 C7 1.419(5) .
C7 C7 1.450(7) 2_665
C8 C1 1.375(9) 2_665
O201 C201 1.374(5) .
C201 C206 1.304(6) .
C201 C202 1.442(6) .
C202 C203 1.356(6) .
C202 C207 1.429(6) .
C203 C204 1.403(7) .
C204 C205 1.295(7) .
C205 C206 1.558(7) .
O101 C101 1.366(5) .
C101 C106 1.371(6) .
C101 C102 1.393(5) .
C102 C103 1.397(6) .
C102 C107 1.474(5) .
C103 C104 1.345(6) .
C104 C105 1.363(8) .
C105 C106 1.411(7) .
O1M C1M 1.406(5) .
