#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:47:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179596 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506032.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_4506032
loop_
_publ_author_name
'Arunachalam, M.'
'Chakraborty, Sourav'
'Marivel, S.'
'Ghosh, Pradyut'
_publ_section_title
;
 Anion-Assisted Formation of Discrete Homodimeric and Heterotetrameric
 Assemblies by Benzene Based Protonated Heteroaryl Receptors
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2097
_journal_paper_doi               10.1021/cg300099m
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C99 H100 N12 O31'
_chemical_formula_weight         1953.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.6800(10)
_cell_length_b                   19.6800(10)
_cell_length_c                   21.610(2)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.23
_cell_volume                     7248.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    platon
_computing_publication_material  'Mercury 3.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66739
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.9675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3123
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.2(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8220
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0904
_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)+(0.1518P)²+8.1229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2417
_refine_ls_wR_factor_ref         0.2560
_reflns_number_gt                6908
_reflns_number_total             8220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300099m_si_002.cif
_cod_data_source_block           Complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P3(2)21 '
_cod_database_code               4506032
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -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
H8 H 0.358(7) 1.0000 0.1667 0.11(4) Uiso 1 2 d S . .
C39 C 0.3300(3) 0.8409(3) 0.0702(2) 0.0329(10) Uani 1 1 d . . .
C41 C 0.2942(3) 0.8150(3) -0.0377(2) 0.0366(10) Uani 1 1 d . . .
C31 C 0.6132(3) 0.9425(3) 0.75389(19) 0.0300(9) Uani 1 1 d . . .
C37 C 0.3090(3) 0.7208(3) 0.0232(2) 0.0331(10) Uani 1 1 d . . .
C30 C 0.6366(3) 1.0206(3) 0.7466(2) 0.0314(9) Uani 1 1 d . . .
H30 H 0.5992 1.0362 0.7464 0.038 Uiso 1 1 calc R . .
C32 C 0.6688(3) 0.9191(3) 0.7552(2) 0.0358(11) Uani 1 1 d . . .
H32 H 0.6530 0.8663 0.7602 0.043 Uiso 1 1 calc R . .
C47 C 0.7799(3) 0.8020(4) 0.0522(2) 0.0485(13) Uani 1 1 d . . .
C40 C 0.3121(3) 0.8635(3) 0.0144(2) 0.0329(10) Uani 1 1 d . . .
H40 H 0.3120 0.9106 0.0116 0.039 Uiso 1 1 calc R . .
O3 O 0.4784(2) 0.9049(2) 0.7520(2) 0.0544(10) Uani 1 1 d . . .
C28 C 0.7481(3) 0.9737(3) 0.7490(2) 0.0363(10) Uani 1 1 d . . .
O4 O 0.5103(2) 0.8104(2) 0.76008(19) 0.0516(10) Uani 1 1 d . . .
H4 H 0.4625 0.7816 0.7604 0.077 Uiso 1 1 calc R . .
C36 C 0.7162(3) 1.0771(3) 0.7393(2) 0.0351(10) Uani 1 1 d . . .
C29 C 0.7717(3) 1.0520(3) 0.7418(2) 0.0383(11) Uani 1 1 d . . .
H29 H 0.8249 1.0886 0.7386 0.046 Uiso 1 1 calc R . .
C38 C 0.3289(3) 0.7698(3) 0.0742(2) 0.0356(10) Uani 1 1 d . . .
H38 H 0.3415 0.7550 0.1114 0.043 Uiso 1 1 calc R . .
C42 C 0.2914(3) 0.7442(3) -0.0329(2) 0.0360(10) Uani 1 1 d . . .
H42 H 0.2778 0.7114 -0.0672 0.043 Uiso 1 1 calc R . .
C35 C 0.5269(3) 0.8826(3) 0.7554(2) 0.0372(11) Uani 1 1 d . . .
C48 C 0.8498(3) 0.8720(4) 0.0515(3) 0.0501(14) Uani 1 1 d . A .
H48 H 0.8659 0.9034 0.0867 0.060 Uiso 1 1 calc R . .
N3 N 0.4537(3) 1.1012(3) 1.0090(2) 0.0576(13) Uani 1 1 d . . .
H3 H 0.4344 1.1303 1.0194 0.069 Uiso 1 1 calc R . .
C6 C 0.6246(4) 0.8925(3) 0.9121(2) 0.0486(15) Uani 1 1 d . . .
O8 O 0.3397(3) 0.9508(2) 0.12325(18) 0.0569(10) Uani 1 1 d . . .
C46 C 0.7549(4) 0.7549(4) 0.0000 0.053(2) Uani 1 2 d S A .
H46 H 0.7076 0.7076 0.0000 0.063 Uiso 1 2 calc SR . .
O6 O 0.7845(3) 0.8752(3) 0.7420(3) 0.0807(15) Uani 1 1 d . . .
O12 O 0.3240(3) 0.6257(2) 0.0786(2) 0.0627(12) Uani 1 1 d . . .
C49 C 0.8955(3) 0.8955(3) 0.0000 0.0450(18) Uani 1 2 d S . .
O2 O 0.6864(3) 1.1763(2) 0.7201(2) 0.0628(12) Uani 1 1 d D . .
H2 H 0.7052 1.2238 0.7166 0.094 Uiso 1 1 calc RD . .
C4 C 0.5721(4) 0.9778(4) 0.9050(2) 0.0502(15) Uani 1 1 d . . .
O11 O 0.2884(3) 0.6014(2) -0.0205(2) 0.0642(12) Uani 1 1 d . . .
N1 N 0.5102(3) 0.6661(3) 1.0380(2) 0.0590(13) Uani 1 1 d . . .
H1 H 0.4816 0.6194 1.0523 0.071 Uiso 1 1 calc R . .
O7 O 0.3845(3) 0.8804(3) 0.16927(19) 0.0782(15) Uani 1 1 d . . .
C45 C 0.2811(4) 0.8408(3) -0.0996(2) 0.0516(14) Uani 1 1 d . . .
O1 O 0.8125(3) 1.2078(2) 0.7211(2) 0.0694(13) Uani 1 1 d D . .
C34 C 0.7426(3) 1.1604(3) 0.7272(2) 0.0445(12) Uani 1 1 d . . .
C2 C 0.7109(3) 1.0347(3) 0.9078(2) 0.0520(15) Uani 1 1 d . . .
C1 C 0.7017(4) 0.9576(4) 0.9120(2) 0.0521(15) Uani 1 1 d . . .
C5 C 0.5604(3) 0.9031(4) 0.9094(2) 0.0467(14) Uani 1 1 d . . .
C25 C 0.5295(4) 0.6842(3) 0.9780(3) 0.0569(15) Uani 1 1 d . . .
O10 O 0.2611(3) 0.7935(3) -0.14247(19) 0.0737(14) Uani 1 1 d . . .
C18 C 0.4549(4) 1.0775(4) 0.9516(3) 0.0579(16) Uani 1 1 d . . .
C43 C 0.3076(3) 0.6438(3) 0.0270(2) 0.0396(11) Uani 1 1 d . . .
C44 C 0.3522(3) 0.8929(3) 0.1257(2) 0.0452(12) Uani 1 1 d . . .
C33 C 0.8062(4) 0.9461(4) 0.7429(3) 0.0588(16) Uani 1 1 d D . .
O9 O 0.2923(4) 0.9098(3) -0.1038(2) 0.0858(18) Uani 1 1 d . . .
C3 C 0.6459(5) 1.0431(3) 0.9035(2) 0.0563(17) Uani 1 1 d . . .
N2 N 0.5423(4) 0.7314(4) 1.0716(3) 0.0765(19) Uani 1 1 d . . .
H2A H 0.5334 0.7338 1.1103 0.092 Uiso 1 1 calc R . .
C10 C 0.7935(4) 1.1055(5) 0.9068(3) 0.076(2) Uani 1 1 d . . .
H10A H 0.8215 1.0985 0.8727 0.092 Uiso 1 1 calc R . .
H10B H 0.7893 1.1514 0.8975 0.092 Uiso 1 1 calc R . .
C16 C 0.4999(5) 0.9890(6) 0.8998(3) 0.077(2) Uani 1 1 d . . .
H16B H 0.5058 1.0197 0.8630 0.093 Uiso 1 1 calc R . .
H16A H 0.4535 0.9379 0.8942 0.093 Uiso 1 1 calc R . .
C19 C 0.5023(4) 1.0239(4) 1.0174(3) 0.0633(17) Uani 1 1 d . . .
N4 N 0.4857(4) 1.0743(4) 1.0475(2) 0.0691(16) Uani 1 1 d . . .
H4A H 0.4950 1.0866 1.0859 0.083 Uiso 1 1 calc R . .
C7 C 0.7740(5) 0.9506(5) 0.9142(3) 0.0734(19) Uani 1 1 d . . .
H7C H 0.7847 0.9432 0.9563 0.110 Uiso 1 1 calc R . .
H7B H 0.8177 0.9975 0.8980 0.110 Uiso 1 1 calc R . .
H7A H 0.7661 0.9064 0.8898 0.110 Uiso 1 1 calc R . .
C24 C 0.5918(5) 0.7947(4) 1.0354(3) 0.0651(17) Uani 1 1 d . . .
O5 O 0.8775(3) 1.0014(4) 0.7402(5) 0.127(3) Uani 1 1 d . . .
H5 H 0.9061 0.9828 0.7341 0.190 Uiso 1 1 calc R . .
C22 C 0.6166(5) 0.8112(4) 0.9156(3) 0.069(2) Uani 1 1 d . . .
H22A H 0.5845 0.7800 0.8812 0.083 Uiso 1 1 calc R . .
H22B H 0.6682 0.8169 0.9106 0.083 Uiso 1 1 calc R . .
C23 C 0.5808(5) 0.7670(4) 0.9753(3) 0.0654(18) Uani 1 1 d . . .
C11 C 0.8429(4) 1.1229(4) 0.9635(3) 0.0678(18) Uani 1 1 d . . .
N6 N 0.8850(4) 1.1363(6) 1.0596(3) 0.125(4) Uani 1 1 d . . .
H6 H 0.8847 1.1328 1.0993 0.150 Uiso 1 1 calc R . .
C17 C 0.4870(4) 1.0288(4) 0.9547(3) 0.0593(16) Uani 1 1 d . . .
C12 C 0.9248(4) 1.1518(5) 0.9660(4) 0.084(2) Uani 1 1 d . . .
C27 C 0.6408(6) 0.8734(5) 1.0619(3) 0.086(2) Uani 1 1 d . . .
H27C H 0.6622 0.9113 1.0291 0.128 Uiso 1 1 calc R . .
H27B H 0.6829 0.8745 1.0853 0.128 Uiso 1 1 calc R . .
H27A H 0.6095 0.8857 1.0886 0.128 Uiso 1 1 calc R . .
N5 N 0.9469(4) 1.1594(5) 1.0246(4) 0.112(3) Uani 1 1 d . . .
H5A H 0.9941 1.1767 1.0375 0.135 Uiso 1 1 calc R . .
C20 C 0.4234(5) 1.1004(5) 0.8995(3) 0.073(2) Uani 1 1 d . . .
H20C H 0.3785 1.1034 0.9129 0.110 Uiso 1 1 calc R . .
H20A H 0.4083 1.0621 0.8672 0.110 Uiso 1 1 calc R . .
H20B H 0.4628 1.1507 0.8843 0.110 Uiso 1 1 calc R . .
C50 C 0.9730(6) 0.9730(6) 0.0000 0.106(5) Uani 1 2 d S A .
C9 C 0.4801(4) 0.8314(4) 0.9113(4) 0.075(2) Uani 1 1 d . . .
H9C H 0.4687 0.8111 0.9527 0.113 Uiso 1 1 calc R . .
H9A H 0.4786 0.7923 0.8839 0.113 Uiso 1 1 calc R . .
H9B H 0.4418 0.8451 0.8984 0.113 Uiso 1 1 calc R . .
C8 C 0.6562(6) 1.1249(4) 0.8975(4) 0.082(2) Uani 1 1 d . . .
H8B H 0.7110 1.1634 0.8998 0.123 Uiso 1 1 calc R . .
H8C H 0.6287 1.1334 0.9305 0.123 Uiso 1 1 calc R . .
H8A H 0.6355 1.1294 0.8585 0.123 Uiso 1 1 calc R . .
C13 C 0.8215(4) 1.1187(5) 1.0244(3) 0.078(2) Uani 1 1 d . . .
C21 C 0.5320(5) 0.9813(5) 1.0510(3) 0.075(2) Uani 1 1 d . . .
H21A H 0.5119 0.9721 1.0925 0.112 Uiso 1 1 calc R . .
H21B H 0.5882 1.0114 1.0521 0.112 Uiso 1 1 calc R . .
H21C H 0.5157 0.9320 1.0310 0.112 Uiso 1 1 calc R . .
C26 C 0.5023(5) 0.6231(4) 0.9310(4) 0.084(2) Uani 1 1 d . . .
H26C H 0.4762 0.5726 0.9506 0.126 Uiso 1 1 calc R . .
H26A H 0.5464 0.6286 0.9078 0.126 Uiso 1 1 calc R . .
H26B H 0.4665 0.6279 0.9036 0.126 Uiso 1 1 calc R . .
O13 O 0.9878(4) 1.0148(4) 0.0490(5) 0.147(3) Uani 1 1 d . . .
C15 C 0.7457(5) 1.0913(6) 1.0567(4) 0.099(3) Uani 1 1 d . . .
H15B H 0.7218 1.0362 1.0650 0.149 Uiso 1 1 calc R . .
H15A H 0.7115 1.1008 1.0310 0.149 Uiso 1 1 calc R . .
H15C H 0.7547 1.1193 1.0950 0.149 Uiso 1 1 calc R . .
O16W O 0.8622(11) 0.0000 0.1667 0.219(8) Uani 1 2 d S . .
C14 C 0.9803(5) 1.1787(6) 0.9138(5) 0.109(3) Uani 1 1 d . . .
H14B H 1.0289 1.2236 0.9263 0.163 Uiso 1 1 calc R . .
H14C H 0.9586 1.1928 0.8797 0.163 Uiso 1 1 calc R . .
H14A H 0.9898 1.1373 0.9013 0.163 Uiso 1 1 calc R . .
C51A C 0.7355(4) 0.7895(3) 0.1168(4) 0.046(2) Uani 0.686(11) 1 d PD A 1
O14 O 0.7596(5) 0.8428(5) 0.1531(3) 0.073(2) Uani 0.686(11) 1 d PD A 1
O15 O 0.6827(4) 0.7233(4) 0.1238(4) 0.071(2) Uani 0.686(11) 1 d PD A 1
C51 C 0.7212(9) 0.7459(7) 0.1018(7) 0.046(2) Uani 0.314(11) 1 d PD A 2
O14A O 0.7307(11) 0.7835(11) 0.1480(7) 0.065(6) Uani 0.314(11) 1 d PD A 2
O15A O 0.6681(6) 0.6794(7) 0.0997(6) 0.048(4) Uani 0.314(11) 1 d PD A 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'
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
C38 C39 C40 119.8(4) . .
C38 C39 C44 119.5(4) . .
C40 C39 C44 120.7(4) . .
C42 C41 C40 120.0(4) . .
C42 C41 C45 119.1(4) . .
C40 C41 C45 120.9(4) . .
C30 C31 C32 119.7(4) . .
C30 C31 C35 119.6(4) . .
C32 C31 C35 120.6(4) . .
C38 C37 C42 119.4(4) . .
C38 C37 C43 120.9(4) . .
C42 C37 C43 119.7(4) . .
C31 C30 C36 121.1(4) . .
C31 C32 C28 120.6(4) . .
C48 C47 C46 120.3(5) . .
C48 C47 C51 137.1(7) . .
C46 C47 C51 101.3(6) . .
C48 C47 C51A 111.0(5) . .
C46 C47 C51A 128.6(5) . .
C51 C47 C51A 30.2(5) . .
C39 C40 C41 119.7(4) . .
C29 C28 C32 119.8(4) . .
C29 C28 C33 120.2(5) . .
C32 C28 C33 119.6(5) . .
C30 C36 C29 118.1(4) . .
C30 C36 C34 122.3(5) . .
C29 C36 C34 119.6(4) . .
C28 C29 C36 120.6(4) . .
C37 C38 C39 120.5(4) . .
C41 C42 C37 120.6(4) . .
O3 C35 O4 125.3(5) . .
O3 C35 C31 119.3(5) . .
O4 C35 C31 115.4(4) . .
C49 C48 C47 120.7(5) . .
N4 N3 C18 110.8(5) . .
C5 C6 C1 120.8(5) . .
C5 C6 C22 122.5(6) . .
C1 C6 C22 116.8(6) . .
C47 C46 C47 118.3(7) . 4
C48 C49 C48 119.8(7) 4 .
C48 C49 C50 120.1(3) 4 .
C48 C49 C50 120.1(3) . .
C5 C4 C3 122.4(5) . .
C5 C4 C16 118.9(6) . .
C3 C4 C16 118.7(6) . .
N2 N1 C25 109.5(5) . .
O10 C45 O9 125.3(5) . .
O10 C45 C41 117.4(5) . .
O9 C45 C41 117.4(5) . .
O1 C34 O2 125.0(5) . .
O1 C34 C36 120.1(5) . .
O2 C34 C36 114.8(5) . .
C3 C2 C1 119.9(5) . .
C3 C2 C10 121.5(6) . .
C1 C2 C10 118.6(6) . .
C6 C1 C2 117.8(5) . .
C6 C1 C7 123.7(6) . .
C2 C1 C7 118.4(6) . .
C4 C5 C6 119.2(5) . .
C4 C5 C9 122.9(6) . .
C6 C5 C9 117.9(6) . .
N1 C25 C23 106.7(6) . .
N1 C25 C26 120.9(5) . .
C23 C25 C26 132.3(5) . .
N3 C18 C17 106.9(5) . .
N3 C18 C20 121.8(5) . .
C17 C18 C20 131.3(5) . .
O11 C43 O12 124.8(5) . .
O11 C43 C37 118.1(5) . .
O12 C43 C37 117.1(4) . .
O7 C44 O8 124.0(5) . .
O7 C44 C39 118.7(5) . .
O8 C44 C39 117.2(4) . .
O6 C33 O5 124.9(6) . .
O6 C33 C28 121.0(6) . .
O5 C33 C28 114.1(6) . .
C2 C3 C4 119.8(5) . .
C2 C3 C8 119.6(7) . .
C4 C3 C8 120.6(7) . .
N1 N2 C24 110.1(5) . .
C11 C10 C2 118.2(6) . .
C17 C16 C4 114.9(5) . .
N4 C19 C17 106.0(6) . .
N4 C19 C21 120.1(6) . .
C17 C19 C21 133.9(6) . .
N3 N4 C19 109.5(5) . .
N2 C24 C23 106.0(6) . .
N2 C24 C27 121.8(6) . .
C23 C24 C27 132.2(6) . .
C23 C22 C6 114.7(5) . .
C24 C23 C25 107.1(5) . .
C24 C23 C22 129.4(6) . .
C25 C23 C22 123.4(6) . .
C13 C11 C12 104.0(7) . .
C13 C11 C10 128.9(6) . .
C12 C11 C10 127.0(7) . .
N5 N6 C13 110.2(7) . .
C18 C17 C19 106.4(5) . .
C18 C17 C16 124.9(6) . .
C19 C17 C16 128.8(6) . .
N5 C12 C11 109.0(7) . .
N5 C12 C14 123.3(7) . .
C11 C12 C14 127.3(8) . .
N6 N5 C12 108.5(6) . .
O13 C50 O13 128.5(11) . 4
O13 C50 C49 115.7(6) . .
O13 C50 C49 115.7(6) 4 .
N6 C13 C11 107.9(7) . .
N6 C13 C15 117.5(8) . .
C11 C13 C15 134.2(7) . .
O14 C51A O15 127.9(10) . .
O14 C51A C47 119.3(6) . .
O15 C51A C47 112.7(6) . .
O15A C51 O14A 119.0(18) . .
O15A C51 C47 132.9(13) . .
O14A C51 C47 107.7(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C39 C38 1.390(7) .
C39 C40 1.392(6) .
C39 C44 1.493(7) .
C41 C42 1.372(7) .
C41 C40 1.402(6) .
C41 C45 1.499(7) .
C31 C30 1.376(7) .
C31 C32 1.384(7) .
C31 C35 1.507(7) .
C37 C38 1.386(7) .
C37 C42 1.400(7) .
C37 C43 1.504(7) .
C30 C36 1.405(7) .
C32 C28 1.389(7) .
C47 C48 1.377(8) .
C47 C46 1.385(7) .
C47 C51 1.557(16) .
C47 C51A 1.600(10) .
O3 C35 1.236(6) .
C28 C29 1.377(7) .
C28 C33 1.498(7) .
O4 C35 1.293(7) .
C36 C29 1.408(7) .
C36 C34 1.475(7) .
C48 C49 1.358(7) .
N3 N4 1.305(7) .
N3 C18 1.329(7) .
C6 C5 1.382(9) .
C6 C1 1.414(9) .
C6 C22 1.529(8) .
O8 C44 1.281(7) .
C46 C47 1.385(7) 4
O6 C33 1.238(8) .
O12 C43 1.259(7) .
C49 C48 1.358(7) 4
C49 C50 1.525(13) .
O2 C34 1.299(7) .
C4 C5 1.371(9) .
C4 C3 1.378(9) .
C4 C16 1.547(8) .
O11 C43 1.257(6) .
N1 N2 1.330(8) .
N1 C25 1.347(8) .
O7 C44 1.229(7) .
C45 O10 1.230(7) .
C45 O9 1.266(7) .
O1 C34 1.224(7) .
C2 C3 1.372(10) .
C2 C1 1.439(9) .
C2 C10 1.523(9) .
C1 C7 1.498(9) .
C5 C9 1.503(9) .
C25 C23 1.425(9) .
C25 C26 1.456(10) .
C18 C17 1.390(8) .
C18 C20 1.459(9) .
C33 O5 1.277(8) .
C3 C8 1.523(9) .
N2 C24 1.377(9) .
C10 C11 1.494(10) .
C16 C17 1.513(8) .
C19 N4 1.354(8) .
C19 C17 1.400(9) .
C19 C21 1.435(10) .
C24 C23 1.384(9) .
C24 C27 1.470(11) .
C22 C23 1.519(8) .
C11 C13 1.373(10) .
C11 C12 1.416(10) .
N6 N5 1.308(10) .
N6 C13 1.352(10) .
C12 N5 1.324(12) .
C12 C14 1.473(12) .
C50 O13 1.282(9) .
C50 O13 1.282(9) 4
C13 C15 1.482(11) .
C51A O14 1.201(2) .
C51A O15 1.203(2) .
C51 O15A 1.200(2) .
C51 O14A 1.201(2) .
