#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:06:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178458 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/79/4027929.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_4027929
loop_
_publ_author_name
'Bijan Roy'
'Arun Kumar Bar'
'Bappaditya Gole'
'Partha Sarathi Mukherjee'
_publ_section_title
;
 Fluorescent Tris-Imidazolium Sensors for Picric Acid Explosive
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1306
_journal_page_last               1310
_journal_paper_doi               10.1021/jo302585a
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety
'2(C66 H57 N6), 4(C6 H2 N3 O7), C4 H8 O2, 2(Br), 2(O)'
_chemical_formula_sum            'C160 H130 Br2 N24 O32'
_chemical_formula_weight         3060.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.903(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2753(19)
_cell_length_b                   15.4099(14)
_cell_length_c                   31.734(4)
_cell_measurement_temperature    100(2)
_cell_volume                     7358.6(15)
_computing_cell_refinement       'Bruker kappa apex ccd'
_computing_data_collection       'Bruker kappa apex ccd'
_computing_data_reduction        'Bruker saint'
_computing_molecular_graphics    ortep-III
_computing_publication_material  WinGX1.80.05
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    shelxs-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1711
_diffrn_reflns_av_sigmaI/netI    0.4500
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            66094
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.333
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1927
_refine_ls_number_reflns         40898
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.4484
_refine_ls_R_factor_gt           0.1446
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.357
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3184
_refine_ls_wR_factor_ref         0.4812
_reflns_number_gt                8274
_reflns_number_total             40898
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            jo302585a_si_003.cif
_cod_data_source_block           sensorwithpa
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4027929
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.0315(8) 0.38032(18) 0.3908(4) 0.0629(10) Uani 1 1 d . . .
Br2 Br 0.0292(8) 0.12064(18) 0.0297(4) 0.0618(10) Uani 1 1 d . . .
H1S H 0.328(10) 0.348(10) 0.555(5) 0.02(4) Uiso 1 1 d . . .
H2S H 0.436(10) -0.424(6) 0.648(4) 0.03(4) Uiso 1 1 d D . .
N2 N -0.0232(17) 0.5077(14) 0.4949(8) 0.045(6) Uani 1 1 d . . .
C16 C 0.022(4) 0.389(2) 0.5411(15) 0.13(2) Uani 1 1 d D . .
N1 N -0.0058(19) 0.6293(19) 0.4660(9) 0.064(8) Uani 1 1 d . . .
N3 N -0.1292(18) 0.5328(15) 0.2713(9) 0.059(7) Uani 1 1 d . . .
C27 C -0.193(2) 0.5049(19) 0.2365(9) 0.043(7) Uani 1 1 d U A .
H27 H -0.2189 0.5418 0.2147 0.052 Uiso 1 1 calc R . .
C2 C 0.069(2) 0.6144(18) 0.3163(12) 0.061(9) Uani 1 1 d . . .
N6 N 0.279(2) 0.393(2) 0.3628(10) 0.082(10) Uani 1 1 d . . .
C14 C -0.023(2) 0.5734(17) 0.5224(8) 0.048(7) Uani 1 1 d . . .
H14 H -0.0281 0.5656 0.5508 0.057 Uiso 1 1 calc R . .
C3 C -0.033(3) 0.621(2) 0.3155(11) 0.071(10) Uani 1 1 d . . .
C173 C -0.014(2) 0.649(2) 0.5058(12) 0.073(10) Uani 1 1 d . . .
H173 H -0.0132 0.7034 0.5186 0.088 Uiso 1 1 calc R . .
C45 C 0.300(3) 0.225(2) 0.3654(10) 0.061(9) Uani 1 1 d . . .
C18 C -0.087(4) 0.350(2) 0.5815(11) 0.19(2) Uani 1 1 d D . .
H18 H -0.1306 0.3559 0.5571 0.231 Uiso 1 1 calc R . .
N5 N 0.263(2) 0.5221(16) 0.3443(9) 0.069(8) Uani 1 1 d . . .
C48 C 0.228(3) 0.1948(19) 0.3363(11) 0.062(9) Uani 1 1 d D C .
C17 C 0.009(3) 0.365(2) 0.5810(11) 0.094(12) Uani 1 1 d D . .
C4 C -0.037(2) 0.6554(17) 0.3608(12) 0.056(8) Uani 1 1 d . . .
C6 C 0.108(3) 0.6474(19) 0.3886(10) 0.054(8) Uani 1 1 d . . .
C35 C -0.269(2) 0.1258(18) 0.2390(9) 0.087(12) Uani 1 1 d G A 1
C36 C -0.219(2) 0.0496(17) 0.2370(10) 0.109(14) Uani 1 1 d G A 1
H36 H -0.2364 -0.0019 0.2484 0.130 Uiso 1 1 calc R A 1
C37 C -0.142(2) 0.051(2) 0.2180(11) 0.125(18) Uani 1 1 d G A 1
H37 H -0.1091 0.0011 0.2167 0.149 Uiso 1 1 calc R A 1
C38 C -0.115(2) 0.129(3) 0.2008(10) 0.15(2) Uani 1 1 d G A 1
H38 H -0.0648 0.1307 0.1882 0.184 Uiso 1 1 calc R A 1
C39 C -0.166(2) 0.206(2) 0.2028(9) 0.094(13) Uani 1 1 d G A 1
H39 H -0.1479 0.2572 0.1914 0.112 Uiso 1 1 calc R A 1
C40 C -0.242(2) 0.2038(17) 0.2218(9) 0.076(12) Uani 1 1 d G A 1
C8 C 0.180(3) 0.653(2) 0.4252(14) 0.116(15) Uani 1 1 d . . .
H8A H 0.2358 0.6405 0.4160 0.174 Uiso 1 1 calc R . .
H8B H 0.1708 0.6116 0.4466 0.174 Uiso 1 1 calc R . .
H8C H 0.1825 0.7103 0.4371 0.174 Uiso 1 1 calc R . .
C26 C -0.103(2) 0.621(2) 0.2804(13) 0.074(11) Uani 1 1 d . . .
H26A H -0.0843 0.6475 0.2557 0.089 Uiso 1 1 calc R . .
H26B H -0.1529 0.6543 0.2873 0.089 Uiso 1 1 calc R . .
C1 C 0.126(2) 0.6206(18) 0.3450(13) 0.063(10) Uani 1 1 d D . .
C32 C -0.362(2) 0.282(2) 0.2458(10) 0.071(9) Uani 1 1 d D A .
C5 C 0.029(3) 0.660(2) 0.3924(12) 0.062(9) Uani 1 1 d . . .
C21 C -0.043(3) 0.321(2) 0.6558(9) 0.083(10) Uani 1 1 d D . .
H21 H -0.0624 0.3167 0.6818 0.100 Uiso 1 1 calc R . .
C31 C -0.291(2) 0.2820(18) 0.2269(8) 0.050(7) Uani 1 1 d . . .
C29 C -0.096(2) 0.4583(19) 0.2947(11) 0.072(10) Uani 1 1 d . . .
H29 H -0.0490 0.4545 0.3177 0.086 Uiso 1 1 calc R . .
C49 C 0.248(4) 0.103(2) 0.3195(14) 0.117(18) Uani 1 1 d D . .
C60 C 0.149(3) 0.231(2) 0.3248(12) 0.068(9) Uani 1 1 d . . .
H60 H 0.1350 0.2841 0.3355 0.082 Uiso 1 1 calc R C .
N4 N -0.212(2) 0.424(2) 0.2375(9) 0.076(9) Uani 1 1 d . . .
C43 C 0.353(3) 0.421(2) 0.3461(11) 0.102(13) Uani 1 1 d . . .
H43 H 0.4051 0.3902 0.3447 0.122 Uiso 1 1 calc R . .
C12 C -0.018(2) 0.5510(18) 0.4566(10) 0.057(8) Uani 1 1 d . . .
H12 H -0.0237 0.5264 0.4296 0.068 Uiso 1 1 calc R . .
C41 C 0.230(3) 0.462(2) 0.3646(11) 0.063(10) Uani 1 1 d . . .
H41 H 0.1801 0.4671 0.3779 0.076 Uiso 1 1 calc R . .
C28 C -0.154(3) 0.387(3) 0.2736(14) 0.109(16) Uani 1 1 d . A .
H28 H -0.1528 0.3291 0.2821 0.131 Uiso 1 1 calc R . .
C23 C 0.090(4) 0.352(3) 0.6197(12) 0.106(15) Uani 1 1 d D . .
C25 C 0.128(4) 0.394(3) 0.542(2) 0.121(18) Uani 1 1 d D . .
C7 C 0.228(2) 0.614(3) 0.3370(14) 0.096(13) Uani 1 1 d D . .
H7A H 0.2305 0.6318 0.3080 0.115 Uiso 1 1 calc R . .
H7B H 0.2645 0.6534 0.3563 0.115 Uiso 1 1 calc R . .
C24 C 0.163(4) 0.362(3) 0.618(2) 0.14(2) Uani 1 1 d . . .
H24 H 0.2026 0.3605 0.6436 0.168 Uiso 1 1 calc R . .
C42 C 0.332(3) 0.503(2) 0.3326(13) 0.090(11) Uani 1 1 d . . .
H42 H 0.3645 0.5382 0.3171 0.108 Uiso 1 1 calc R . .
C30 C -0.271(3) 0.370(2) 0.2080(12) 0.080(11) Uani 1 1 d . A .
H30A H -0.2437 0.3599 0.1829 0.096 Uiso 1 1 calc R . .
H30B H -0.3259 0.4011 0.1989 0.096 Uiso 1 1 calc R . .
C44 C 0.273(2) 0.309(2) 0.3852(11) 0.084(11) Uani 1 1 d . C .
H44A H 0.2117 0.3022 0.3892 0.101 Uiso 1 1 calc R . .
H44B H 0.3087 0.3145 0.4135 0.101 Uiso 1 1 calc R . .
N10 N 0.0686(17) 0.1310(11) 0.4562(8) 0.045(6) Uani 1 1 d . . .
N7 N 0.1992(19) 0.0269(17) 0.6516(10) 0.058(7) Uani 1 1 d . . .
N12 N 0.0868(18) 0.0101(14) 0.4260(8) 0.052(7) Uani 1 1 d . . .
C86 C -0.160(2) 0.1134(16) 0.5830(11) 0.056(9) Uani 1 1 d . . .
H86A H -0.2004 0.1489 0.5633 0.067 Uiso 1 1 calc R . .
H86B H -0.1613 0.1346 0.6117 0.067 Uiso 1 1 calc R . .
C90 C -0.168(2) -0.043(2) 0.5579(10) 0.055(8) Uani 1 1 d . . .
H90 H -0.1169 -0.0429 0.5453 0.067 Uiso 1 1 calc R . .
C98 C 0.074(2) 0.0407(17) 0.4597(10) 0.050(8) Uani 1 1 d . . .
H98 H 0.0696 0.0089 0.4841 0.060 Uiso 1 1 calc R . .
C97 C 0.090(2) 0.067(2) 0.3910(11) 0.070(9) Uani 1 1 d . . .
H97 H 0.0979 0.0564 0.3630 0.084 Uiso 1 1 calc R . .
N11 N -0.223(2) -0.1058(17) 0.5561(10) 0.071(8) Uani 1 1 d . . .
C63 C 0.007(3) 0.1073(19) 0.6102(10) 0.058(9) Uani 1 1 d . . .
C65 C 0.038(2) 0.1616(15) 0.5320(10) 0.052(8) Uani 1 1 d . . .
N9 N -0.193(2) 0.0233(18) 0.5799(10) 0.071(8) Uani 1 1 d . . .
C99 C 0.091(3) -0.085(2) 0.4213(10) 0.077(11) Uani 1 1 d . F .
H99A H 0.0649 -0.1126 0.4437 0.093 Uiso 1 1 calc R . .
H99B H 0.1525 -0.1030 0.4244 0.093 Uiso 1 1 calc R . .
C64 C 0.082(3) 0.1239(15) 0.6009(11) 0.051(8) Uani 1 1 d . . .
C80 C 0.429(3) -0.222(3) 0.6735(14) 0.085(13) Uani 1 1 d . . .
C95 C 0.052(2) 0.1967(15) 0.4859(8) 0.062(9) Uani 1 1 d . . .
H95A H -0.0012 0.2286 0.4733 0.074 Uiso 1 1 calc R . .
H95B H 0.1010 0.2373 0.4899 0.074 Uiso 1 1 calc R . .
C87 C -0.275(3) -0.005(3) 0.5948(17) 0.15(2) Uani 1 1 d . . .
H87 H -0.3108 0.0263 0.6100 0.179 Uiso 1 1 calc R . .
C96 C 0.076(2) 0.1503(19) 0.4138(9) 0.050(8) Uani 1 1 d . . .
H96 H 0.0735 0.2055 0.4018 0.060 Uiso 1 1 calc R . .
C72 C 0.356(4) -0.216(4) 0.6978(14) 0.125(19) Uani 1 1 d . . .
C61 C -0.057(3) 0.1498(19) 0.5357(13) 0.068(10) Uani 1 1 d . . .
C67 C 0.161(3) 0.115(2) 0.6395(13) 0.106(14) Uani 1 1 d . . .
H67A H 0.2086 0.1514 0.6336 0.128 Uiso 1 1 calc R . .
H67B H 0.1405 0.1384 0.6644 0.128 Uiso 1 1 calc R . .
C71 C 0.323(3) -0.132(2) 0.7152(12) 0.084(12) Uani 1 1 d . . .
H71A H 0.3730 -0.0964 0.7277 0.101 Uiso 1 1 calc R . .
H71B H 0.2891 -0.1457 0.7377 0.101 Uiso 1 1 calc R . .
C62 C -0.075(2) 0.1243(19) 0.5743(12) 0.062(9) Uani 1 1 d . . .
C88 C -0.285(3) -0.088(3) 0.5811(14) 0.098(12) Uani 1 1 d . . .
H88 H -0.3278 -0.1270 0.5876 0.117 Uiso 1 1 calc R . .
C66 C 0.112(2) 0.1401(17) 0.5658(10) 0.051(8) Uani 1 1 d . . .
C68 C 0.175(2) -0.046(2) 0.6274(11) 0.068(9) Uani 1 1 d . . .
H68 H 0.1383 -0.0476 0.6009 0.081 Uiso 1 1 calc R . .
C69 C 0.211(2) -0.108(2) 0.6463(12) 0.067(9) Uani 1 1 d . . .
H69 H 0.2023 -0.1656 0.6381 0.080 Uiso 1 1 calc R . .
C75 C 0.456(3) -0.298(3) 0.6586(10) 0.071(10) Uani 1 1 d . . .
N8 N 0.2638(18) -0.0800(16) 0.6804(8) 0.058(7) Uani 1 1 d . . .
C70 C 0.258(3) 0.010(3) 0.6828(14) 0.083(11) Uani 1 1 d . . .
H70 H 0.2903 0.0473 0.7026 0.099 Uiso 1 1 calc R . .
C101 C 0.340(3) 0.074(2) 0.3324(12) 0.094(15) Uani 1 1 d . C .
H101 H 0.3574 0.0222 0.3214 0.113 Uiso 1 1 calc R B 1
C100 C 0.086(2) 0.5824(19) 0.2721(10) 0.060(8) Uani 1 1 d . . .
H10A H 0.0308 0.5780 0.2527 0.091 Uiso 1 1 calc R . .
H10B H 0.1144 0.5265 0.2753 0.091 Uiso 1 1 calc R . .
H10C H 0.1243 0.6229 0.2610 0.091 Uiso 1 1 calc R . .
C102 C 0.185(5) 0.056(3) 0.2877(17) 0.18(3) Uani 1 1 d . C .
H102 H 0.1994 0.0031 0.2764 0.216 Uiso 1 1 calc R . .
C104 C 0.087(3) 0.183(3) 0.2950(11) 0.100(13) Uani 1 1 d D C .
H104 H 0.0316 0.2073 0.2867 0.120 Uiso 1 1 calc R . .
C103 C 0.102(7) 0.096(3) 0.275(2) 0.25(5) Uani 1 1 d D . .
H103 H 0.0580 0.0696 0.2559 0.298 Uiso 1 1 calc R C .
C117 C 0.557(2) 0.125(2) 0.3910(11) 0.122(14) Uani 1 1 d G C 1
H117 H 0.6134 0.1008 0.3960 0.146 Uiso 1 1 calc R C 1
C116 C 0.542(2) 0.206(2) 0.4087(10) 0.14(2) Uani 1 1 d G C 1
H116 H 0.5888 0.2358 0.4254 0.172 Uiso 1 1 calc R C 1
C115 C 0.456(2) 0.2432(17) 0.4012(9) 0.092(12) Uani 1 1 d G C 1
H115 H 0.4467 0.2969 0.4129 0.111 Uiso 1 1 calc R C 1
C46 C 0.3857(19) 0.1988(17) 0.3760(9) 0.083(12) Uani 1 1 d G C 1
C47 C 0.401(2) 0.1175(17) 0.3583(9) 0.075(11) Uani 1 1 d G C 1
C118 C 0.486(2) 0.0807(17) 0.3658(10) 0.20(3) Uani 1 1 d G C 1
H118 H 0.4959 0.0269 0.3541 0.234 Uiso 1 1 calc R C 1
C120 C -0.335(3) 0.125(2) 0.2600(11) 0.075(10) Uani 1 1 d . . .
H120 H -0.3505 0.0737 0.2725 0.090 Uiso 1 1 calc R A 1
C121 C -0.381(3) 0.201(3) 0.2636(14) 0.097(13) Uani 1 1 d D A .
C122 C -0.465(3) 0.198(3) 0.2803(15) 0.136(17) Uani 1 1 d D . .
H122 H -0.4828 0.1435 0.2883 0.163 Uiso 1 1 calc R A .
C133 C -0.522(2) 0.265(2) 0.2856(13) 0.111(15) Uani 1 1 d D A .
H133 H -0.5712 0.2586 0.2988 0.133 Uiso 1 1 calc R . .
C132 C -0.417(3) 0.358(2) 0.2514(11) 0.100(12) Uani 1 1 d D . .
H132 H -0.4002 0.4128 0.2438 0.120 Uiso 1 1 calc R A .
C135 C 0.306(6) 0.422(5) 0.537(2) 0.19(3) Uani 1 1 d . . .
H135 H 0.3610 0.4386 0.5305 0.232 Uiso 1 1 calc R . .
C129 C 0.292(3) 0.399(3) 0.572(2) 0.101(15) Uani 1 1 d . . .
C134 C 0.157(5) 0.415(4) 0.504(2) 0.15(2) Uani 1 1 d . . .
H134 H 0.1220 0.4252 0.4775 0.185 Uiso 1 1 calc R . .
C130 C -0.045(2) 0.4148(16) 0.5011(9) 0.044(7) Uani 1 1 d D . .
H13A H -0.0367 0.3802 0.4766 0.053 Uiso 1 1 calc R . .
H13B H -0.1054 0.4082 0.5060 0.053 Uiso 1 1 calc R . .
C131 C 0.239(5) 0.419(3) 0.513(2) 0.121(17) Uani 1 1 d . . .
H131 H 0.2566 0.4202 0.4864 0.145 Uiso 1 1 calc R . .
C9 C 0.002(3) 0.701(2) 0.4295(13) 0.092(13) Uani 1 1 d . . .
H9A H -0.0550 0.7297 0.4211 0.110 Uiso 1 1 calc R . .
H9B H 0.0453 0.7448 0.4410 0.110 Uiso 1 1 calc R . .
C140 C 0.042(2) -0.1127(16) 0.3782(8) 0.050(7) Uani 1 1 d . . .
C126 C 0.268(3) -0.441(3) 0.6847(13) 0.110(16) Uani 1 1 d . . .
H126 H 0.2789 -0.4895 0.6690 0.133 Uiso 1 1 calc R . .
C143 C -0.040(2) -0.1045(18) 0.3742(9) 0.048(7) Uani 1 1 d . F .
C136 C -0.213(2) -0.1879(16) 0.5303(9) 0.057(8) Uani 1 1 d . . .
H13C H -0.1530 -0.1919 0.5240 0.068 Uiso 1 1 calc R . .
H13D H -0.2544 -0.1871 0.5035 0.068 Uiso 1 1 calc R . .
C144 C -0.091(3) -0.0863(16) 0.4093(11) 0.060(9) Uani 1 1 d . . .
H144 H -0.0560 -0.0788 0.4360 0.072 Uiso 1 1 calc R F .
C128 C 0.565(4) -0.236(4) 0.6329(14) 0.15(2) Uani 1 1 d . . .
H128 H 0.6153 -0.2376 0.6200 0.181 Uiso 1 1 calc R . .
C124 C 0.297(3) -0.290(3) 0.6997(12) 0.096(12) Uani 1 1 d . . .
C139 C -0.179(3) -0.311(2) 0.5836(12) 0.070(11) Uani 1 1 d . . .
C123 C -0.497(3) 0.347(4) 0.2685(14) 0.119(17) Uani 1 1 d . A .
H123 H -0.5351 0.3939 0.2687 0.142 Uiso 1 1 calc R . .
O4W O -0.227(2) 0.5761(16) 0.4598(10) 0.116(10) Uani 1 1 d . . .
O6W O 0.480(4) 0.029(3) 0.7482(18) 0.23(2) Uani 1 1 d D . .
O8W O -0.226(2) 0.274(2) 0.3604(9) 0.133(10) Uani 1 1 d . . .
C196 C -0.132(3) 0.665(3) 0.3654(11) 0.088(11) Uani 1 1 d . . .
H19A H -0.1689 0.6531 0.3385 0.133 Uiso 1 1 calc R . .
H19B H -0.1419 0.7231 0.3742 0.133 Uiso 1 1 calc R . .
H19C H -0.1450 0.6248 0.3865 0.133 Uiso 1 1 calc R . .
O1P O 0.288(3) 0.050(3) 0.4519(15) 0.22(2) Uani 1 1 d . . .
N1P N 0.307(4) 0.128(4) 0.4647(15) 0.19(2) Uani 1 1 d . . .
O2P O 0.278(3) 0.202(3) 0.4671(10) 0.156(12) Uani 1 1 d . . .
N2P N 0.600(5) 0.304(4) 0.546(3) 0.37(8) Uani 1 1 d D . .
C154 C -0.099(3) -0.1174(19) 0.3313(14) 0.101(12) Uani 1 1 d . . .
C156 C -0.186(3) -0.114(2) 0.3326(17) 0.108(14) Uani 1 1 d . F .
H156 H -0.2203 -0.1294 0.3068 0.130 Uiso 1 1 calc R . .
N6P N 0.519(5) 0.419(3) 0.6604(12) 0.27(3) Uani 1 1 d D . .
C147 C 0.209(4) -0.447(3) 0.7038(15) 0.16(2) Uani 1 1 d . . .
H147 H 0.1841 -0.5003 0.7079 0.193 Uiso 1 1 calc R . .
C157 C -0.239(4) -0.091(3) 0.364(2) 0.15(2) Uani 1 1 d . . .
H157 H -0.3000 -0.0846 0.3578 0.179 Uiso 1 1 calc R F .
C151 C 0.536(4) -0.157(4) 0.6465(16) 0.15(2) Uani 1 1 d . . .
H151 H 0.5619 -0.1050 0.6396 0.174 Uiso 1 1 calc R . .
C149 C 0.223(3) -0.292(3) 0.7210(12) 0.110(14) Uani 1 1 d . . .
H149 H 0.2072 -0.2419 0.7347 0.132 Uiso 1 1 calc R . .
C153 C -0.193(3) -0.391(2) 0.6014(11) 0.074(11) Uani 1 1 d . . .
C146 C 0.327(3) -0.366(3) 0.6825(12) 0.106(15) Uani 1 1 d D . .
C152 C 0.470(3) -0.156(4) 0.6697(14) 0.099(14) Uani 1 1 d . . .
H152 H 0.4565 -0.1051 0.6828 0.119 Uiso 1 1 calc R . .
C148 C 0.175(3) -0.363(3) 0.7219(13) 0.132(17) Uani 1 1 d . . .
H148 H 0.1221 -0.3632 0.7331 0.158 Uiso 1 1 calc R . .
C155 C -0.043(3) -0.145(2) 0.2973(13) 0.084(12) Uani 1 1 d . F .
H155 H -0.0730 -0.1559 0.2697 0.101 Uiso 1 1 calc R D 1
C145 C 0.409(2) -0.365(4) 0.6642(13) 0.109(14) Uani 1 1 d D . .
C150 C 0.522(4) -0.311(3) 0.6383(12) 0.121(18) Uani 1 1 d . . .
H150 H 0.5369 -0.3655 0.6287 0.145 Uiso 1 1 calc R . .
O16P O 0.711(2) 0.3642(16) 0.6784(9) 0.139(9) Uani 1 1 d . . .
C7P C 0.4934(17) 0.265(3) 0.6492(10) 0.127(19) Uani 1 1 d GD E 1
H7P H 0.4342 0.2787 0.6392 0.152 Uiso 1 1 calc R E 1
C168 C 0.547(3) 0.3233(17) 0.6613(10) 0.101(14) Uani 1 1 d GD E 1
C36P C 0.626(2) 0.305(2) 0.6746(13) 1.16(17) Uani 1 1 d GDU E 1
C169 C 0.6505(16) 0.229(2) 0.6758(10) 0.148(18) Uani 1 1 d GD E 1
C167 C 0.597(2) 0.1708(16) 0.6637(10) 0.32(5) Uani 1 1 d G E 1
H167 H 0.6153 0.1133 0.6646 0.387 Uiso 1 1 calc R E 1
C45P C 0.518(2) 0.189(2) 0.6504(12) 0.34(6) Uani 1 1 d GD E 1
C164 C -0.008(3) 0.073(2) 0.6538(9) 0.087(11) Uani 1 1 d . . .
H16A H -0.0708 0.0666 0.6537 0.131 Uiso 1 1 calc R . .
H16B H 0.0168 0.1123 0.6759 0.131 Uiso 1 1 calc R . .
H16C H 0.0200 0.0170 0.6589 0.131 Uiso 1 1 calc R . .
C166 C -0.132(2) 0.164(2) 0.4981(10) 0.067(9) Uani 1 1 d . . .
H16D H -0.1080 0.1810 0.4733 0.101 Uiso 1 1 calc R . .
H16E H -0.1709 0.2089 0.5051 0.101 Uiso 1 1 calc R . .
H16F H -0.1652 0.1111 0.4921 0.101 Uiso 1 1 calc R . .
C165 C 0.208(2) 0.149(2) 0.5580(10) 0.066(9) Uani 1 1 d . . .
H16G H 0.2084 0.1673 0.5291 0.099 Uiso 1 1 calc R . .
H16H H 0.2378 0.0937 0.5627 0.099 Uiso 1 1 calc R . .
H16I H 0.2393 0.1908 0.5775 0.099 Uiso 1 1 calc R . .
C162 C -0.319(4) -0.304(3) 0.5450(13) 0.116(17) Uani 1 1 d . . .
C26P C 0.578(6) 0.167(9) 0.516(6) 0.51(11) Uani 1 1 d DU . .
C27P C 0.559(5) 0.085(5) 0.4929(18) 0.17(3) Uani 1 1 d D . .
C6P C 0.456(4) 0.052(4) 0.4738(15) 0.19(2) Uani 1 1 d . . .
H6P H 0.4377 0.0004 0.4602 0.225 Uiso 1 1 calc R . .
C1P C 0.404(4) 0.123(5) 0.4835(16) 0.16(3) Uani 1 1 d . . .
C2P C 0.450(4) 0.210(5) 0.5078(16) 0.20(3) Uani 1 1 d D . .
H2P H 0.4095 0.2558 0.5052 0.239 Uiso 1 1 calc R . .
C3P C 0.531(4) 0.235(7) 0.531(3) 0.25(5) Uani 1 1 d D . .
O19P O 0.593(2) 0.4821(17) 0.6654(10) 0.120(9) Uani 1 1 d . E .
C177 C -0.483(4) -0.297(3) 0.5112(14) 0.16(3) Uani 1 1 d . . .
H177 H -0.5252 -0.2583 0.4976 0.188 Uiso 1 1 calc R . .
C178 C -0.395(5) -0.269(3) 0.5172(19) 0.15(2) Uani 1 1 d . . .
H178 H -0.3843 -0.2220 0.5008 0.184 Uiso 1 1 calc R . .
C181 C -0.015(3) -0.320(2) 0.6277(14) 0.090(12) Uani 1 1 d . . .
H181 H 0.0406 -0.2960 0.6369 0.108 Uiso 1 1 calc R . .
C182 C -0.081(3) -0.285(2) 0.6007(12) 0.090(12) Uani 1 1 d . . .
H182 H -0.0645 -0.2336 0.5891 0.108 Uiso 1 1 calc R . .
C180 C -0.044(2) -0.4002(19) 0.6401(9) 0.060(8) Uani 1 1 d . . .
H180 H -0.0032 -0.4347 0.6577 0.072 Uiso 1 1 calc R . .
C179 C -0.122(2) -0.4296(19) 0.6292(9) 0.055(7) Uani 1 1 d . . .
H179 H -0.1334 -0.4829 0.6409 0.066 Uiso 1 1 calc R . .
O25W O -0.285(4) 0.393(4) 0.3645(19) 0.29(3) Uani 1 1 d . . .
O30P O 0.424(4) 0.116(2) 0.7880(19) 0.28(2) Uani 1 1 d D . .
N14P N 0.493(5) 0.088(4) 0.7703(13) 0.19(3) Uani 1 1 d . . .
O2S O 0.269(3) -0.174(2) 0.4940(12) 0.181(15) Uani 1 1 d D . .
O1S O 0.279(4) -0.229(6) 0.562(2) 0.37(5) Uani 1 1 d . . .
C5S C 0.287(4) -0.170(4) 0.528(2) 0.17(2) Uani 1 1 d D . .
C3S C 0.241(3) -0.308(3) 0.5498(15) 0.16(2) Uani 1 1 d . . .
H3S1 H 0.1973 -0.3000 0.5239 0.188 Uiso 1 1 calc R . .
H3S2 H 0.2860 -0.3471 0.5435 0.188 Uiso 1 1 calc R . .
N4P N 0.453(4) 0.115(3) 0.6389(15) 0.30(5) Uani 1 1 d D . .
O27W O 0.555(3) -0.069(4) 0.480(3) 0.46(6) Uani 1 1 d D . .
O28W O 0.499(5) 0.439(5) 0.453(4) 0.43(6) Uani 1 1 d D . .
N22P N 0.595(7) -0.001(5) 0.479(3) 0.26(4) Uani 1 1 d DU . .
O21P O 0.671(6) 0.309(10) 0.517(4) 1.0(3) Uani 1 1 d D . .
C185 C -0.515(7) -0.374(7) 0.523(3) 0.25(4) Uani 1 1 d . . .
H185 H -0.5732 -0.3942 0.5161 0.297 Uiso 1 1 calc R . .
C174 C -0.184(4) -0.078(3) 0.409(2) 0.18(3) Uani 1 1 d . F .
H174 H -0.2094 -0.0667 0.4329 0.213 Uiso 1 1 calc R . .
C184 C -0.440(4) -0.421(2) 0.5482(16) 0.15(2) Uani 1 1 d . . .
H184 H -0.4549 -0.4761 0.5562 0.184 Uiso 1 1 calc R . .
C186 C 0.0413(16) -0.1523(11) 0.3047(6) 0.067(7) Uani 1 1 d G F 1
C141 C 0.0940(14) -0.1326(11) 0.3434(6) 0.046(7) Uani 1 1 d G F 1
C142 C 0.1853(14) -0.1390(11) 0.3479(6) 0.082(9) Uani 1 1 d G F 1
H142 H 0.2208 -0.1257 0.3739 0.098 Uiso 1 1 calc R F 1
C189 C 0.2239(15) -0.1649(11) 0.3137(7) 0.054(6) Uani 1 1 d G F 1
H189 H 0.2853 -0.1692 0.3167 0.065 Uiso 1 1 calc R F 1
C188 C 0.1712(18) -0.1846(11) 0.2750(7) 0.083(10) Uani 1 1 d G F 1
H188 H 0.1971 -0.2021 0.2520 0.100 Uiso 1 1 calc R F 1
C187 C 0.0799(18) -0.1782(11) 0.2705(7) 0.110(16) Uani 1 1 d G F 1
H187 H 0.0444 -0.1915 0.2445 0.132 Uiso 1 1 calc R F 1
C19P C -0.436(3) -0.231(2) 0.2799(10) 0.087(13) Uani 1 1 d . . .
H19P H -0.3857 -0.2139 0.2986 0.104 Uiso 1 1 calc R . .
C20P C -0.502(2) -0.162(2) 0.2615(13) 0.112(16) Uani 1 1 d D . .
C31P C -0.585(2) -0.1882(16) 0.2480(9) 0.060(7) Uani 1 1 d D . .
H31P H -0.6259 -0.1439 0.2405 0.071 Uiso 1 1 calc R . .
O41P O 0.415(3) 0.852(3) 0.387(2) 0.38(4) Uani 1 1 d . . .
N13P N -0.377(4) -0.380(4) 0.2761(19) 0.29(4) Uani 1 1 d D . .
C1S C 0.364(4) -0.116(4) 0.5383(18) 0.21(3) Uani 1 1 d DU . .
H1S1 H 0.3762 -0.0900 0.5125 0.319 Uiso 1 1 calc R . .
H1S2 H 0.4133 -0.1506 0.5512 0.319 Uiso 1 1 calc R . .
H1S3 H 0.3528 -0.0714 0.5579 0.319 Uiso 1 1 calc R . .
O42P O 0.548(5) 0.861(4) 0.3628(18) 0.38(4) Uani 1 1 d D . .
C190 C 0.198(7) 0.377(3) 0.584(2) 0.24(6) Uani 1 1 d D . .
C193 C -0.277(4) -0.426(3) 0.5897(17) 0.13(2) Uani 1 1 d . . .
H193 H -0.2875 -0.4791 0.6022 0.151 Uiso 1 1 calc R . .
C192 C -0.339(4) -0.396(4) 0.5647(17) 0.13(2) Uani 1 1 d . . .
C191 C -0.232(3) -0.264(2) 0.5572(14) 0.073(11) Uani 1 1 d . . .
C194 C -0.108(2) 0.328(2) 0.6210(9) 0.108(13) Uani 1 1 d D . .
H194 H -0.1665 0.3183 0.6238 0.129 Uiso 1 1 calc R . .
C195 C 0.047(5) 0.320(3) 0.6581(14) 0.21(3) Uani 1 1 d . . .
H195 H 0.0827 0.3000 0.6829 0.257 Uiso 1 1 calc R . .
O39P O 0.669(3) 0.129(10) 0.511(3) 0.84(13) Uani 1 1 d . . .
O40P O 0.504(5) 0.039(4) 0.631(3) 0.44(5) Uani 1 1 d . E .
C39P C 0.478(4) 0.664(4) 0.405(2) 0.14(2) Uani 1 1 d . . .
C46P C 0.531(9) 0.729(8) 0.395(4) 0.28(6) Uani 1 1 d . . .
C50P C 0.636(5) 0.734(4) 0.411(3) 0.23(4) Uani 1 1 d . . .
H50P H 0.6731 0.7817 0.4104 0.271 Uiso 1 1 calc R . .
C47P C 0.658(5) 0.652(6) 0.427(2) 0.17(2) Uani 1 1 d U . .
C48P C 0.614(5) 0.582(4) 0.438(2) 0.16(2) Uani 1 1 d . . .
H48P H 0.6378 0.5406 0.4579 0.190 Uiso 1 1 calc R . .
C37P C 0.529(6) 0.578(6) 0.415(2) 0.22(4) Uani 1 1 d . . .
N26P N 0.484(2) 0.510(8) 0.434(2) 0.38(8) Uani 1 1 d D . .
O44P O 0.414(4) 0.687(5) 0.367(2) 0.36(4) Uani 1 1 d . . .
O43P O 0.396(2) 0.521(3) 0.4359(13) 0.200(18) Uani 1 1 d D . .
C4S C 0.209(3) -0.335(3) 0.5740(17) 0.15(2) Uani 1 1 d . . .
H4S1 H 0.1912 -0.3933 0.5664 0.224 Uiso 1 1 calc R . .
H4S2 H 0.1574 -0.3009 0.5767 0.224 Uiso 1 1 calc R . .
H4S3 H 0.2494 -0.3347 0.6007 0.224 Uiso 1 1 calc R . .
O5N O 0.785(2) 0.140(3) 0.6861(11) 0.130(13) Uani 1 1 d D E .
O6N O 0.803(3) 0.238(2) 0.7222(12) 0.209(17) Uani 1 1 d D E .
N1N N 0.753(4) 0.183(3) 0.6942(13) 0.16(2) Uani 1 1 d . . .
O2N O -0.371(3) -0.3688(17) 0.3284(14) 0.187(12) Uani 1 1 d . . .
O1N O -0.337(3) -0.420(2) 0.2816(11) 0.159(12) Uani 1 1 d . . .
N5N N 0.500(3) 0.816(2) 0.3866(14) 0.171(14) Uani 1 1 d D . .
C29P C -0.542(3) -0.341(4) 0.2516(15) 0.129(16) Uani 1 1 d . . .
C30P C -0.617(3) -0.266(2) 0.2438(11) 0.085(9) Uani 1 1 d U . .
O7N O 0.788(2) 0.715(2) 0.4485(10) 0.133(10) Uani 1 1 d . . .
N6N N 0.750(2) 0.642(2) 0.4494(11) 0.088(9) Uani 1 1 d . . .
C28P C -0.445(2) -0.308(2) 0.2720(11) 0.109(11) Uani 1 1 d D . .
O20P O 0.483(2) 0.4456(14) 0.6256(11) 0.175(10) Uani 1 1 d D E .
O22W O 0.676(2) -0.048(2) 0.4715(9) 0.166(9) Uani 1 1 d D . .
O36P O -0.580(2) -0.3851(19) 0.2672(9) 0.151(9) Uani 1 1 d . . .
O18P O 0.390(2) 0.1373(17) 0.6239(9) 0.140(9) Uani 1 1 d . E .
O35P O -0.714(2) -0.369(2) 0.2395(10) 0.138(10) Uani 1 1 d . . .
O32P O -0.755(2) -0.224(2) 0.2109(10) 0.167(10) Uani 1 1 d . . .
N24P N -0.700(2) -0.293(3) 0.2266(11) 0.127(12) Uani 1 1 d . . .
O8N O 0.525(3) 0.358(2) 0.5520(10) 0.181(12) Uani 1 1 d . . .
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'
Br Br -0.2901 2.4595 '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
C12 N2 C14 102(2) . .
C12 N2 C130 128(2) . .
C14 N2 C130 128(2) . .
C17 C16 C25 108(4) . .
C17 C16 C130 130(5) . .
C25 C16 C130 122(5) . .
C12 N1 C173 114(3) . .
C12 N1 C9 121(3) . .
C173 N1 C9 124(3) . .
C27 N3 C26 125(2) . .
C27 N3 C29 108(2) . .
C26 N3 C29 127(3) . .
N4 C27 N3 114(3) . .
C1 C2 C3 129(3) . .
C1 C2 C100 121(3) . .
C3 C2 C100 109(3) . .
C41 N6 C43 106(3) . .
C41 N6 C44 127(3) . .
C43 N6 C44 125(3) . .
C173 C14 N2 114(3) . .
C26 C3 C4 126(3) . .
C26 C3 C2 130(3) . .
C4 C3 C2 102(3) . .
N1 C173 C14 102(3) . .
C46 C45 C48 133(3) . .
C46 C45 C44 118(3) . .
C48 C45 C44 108(3) . .
C17 C18 C194 115(5) . .
C42 N5 C41 115(3) . .
C42 N5 C7 119(3) . .
C41 N5 C7 126(3) . .
C60 C48 C45 128(3) . .
C60 C48 C49 121(4) . .
C45 C48 C49 111(3) . .
C18 C17 C16 111(4) . .
C18 C17 C23 127(4) . .
C16 C17 C23 122(4) . .
C5 C4 C3 126(3) . .
C5 C4 C196 124(3) . .
C3 C4 C196 109(3) . .
C5 C6 C1 118(3) . .
C5 C6 C8 122(4) . .
C1 C6 C8 120(4) . .
C120 C35 C36 119(3) . .
C120 C35 C40 121(3) . .
C36 C35 C40 120.0 . .
C37 C36 C35 120.0 . .
C36 C37 C38 120.0 . .
C37 C38 C39 120.0 . .
C40 C39 C38 120.0 . .
C39 C40 C35 120.0 . .
C39 C40 C31 121(3) . .
C35 C40 C31 119(3) . .
C3 C26 N3 107(3) . .
C2 C1 C6 120(3) . .
C2 C1 C7 119(4) . .
C6 C1 C7 120(3) . .
C31 C32 C121 115(3) . .
C31 C32 C132 126(3) . .
C121 C32 C132 119(3) . .
C4 C5 C6 123(4) . .
C4 C5 C9 111(4) . .
C6 C5 C9 124(4) . .
C195 C21 C194 130(4) . .
C32 C31 C40 122(3) . .
C32 C31 C30 114(3) . .
C40 C31 C30 123(3) . .
N3 C29 C28 103(3) . .
C102 C49 C101 122(4) . .
C102 C49 C48 123(4) . .
C101 C49 C48 114(4) . .
C48 C60 C104 116(3) . .
C27 N4 C30 132(3) . .
C27 N4 C28 108(3) . .
C30 N4 C28 121(3) . .
C42 C43 N6 104(3) . .
N1 C12 N2 106(3) . .
N5 C41 N6 106(3) . .
C29 C28 N4 107(3) . .
C24 C23 C17 125(5) . .
C24 C23 C195 130(5) . .
C17 C23 C195 105(4) . .
C134 C25 C16 117(5) . .
C134 C25 C190 120(6) . .
C16 C25 C190 123(7) . .
N5 C7 C1 111(3) . .
C23 C24 C190 128(7) . .
N5 C42 C43 108(3) . .
N4 C30 C31 114(3) . .
N6 C44 C45 120(3) . .
C98 N10 C96 106(2) . .
C98 N10 C95 132(2) . .
C96 N10 C95 122(2) . .
C70 N7 C68 111(3) . .
C70 N7 C67 127(3) . .
C68 N7 C67 123(3) . .
C98 N12 C97 119(3) . .
C98 N12 C99 119(3) . .
C97 N12 C99 122(2) . .
C62 C86 N9 115(3) . .
N11 C90 N9 111(3) . .
N12 C98 N10 110(3) . .
N12 C97 C96 97(2) . .
C90 N11 C88 110(3) . .
C90 N11 C136 122(3) . .
C88 N11 C136 128(3) . .
C64 C63 C62 116(3) . .
C64 C63 C164 124(3) . .
C62 C63 C164 120(3) . .
C61 C65 C95 113(3) . .
C61 C65 C66 124(3) . .
C95 C65 C66 123(3) . .
C90 N9 C86 129(3) . .
C90 N9 C87 106(3) . .
C86 N9 C87 124(3) . .
N12 C99 C140 111(2) . .
C63 C64 C66 135(3) . .
C63 C64 C67 114(3) . .
C66 C64 C67 111(3) . .
C152 C80 C75 120(5) . .
C152 C80 C72 117(5) . .
C75 C80 C72 123(4) . .
N10 C95 C65 115.2(19) . .
C88 C87 N9 104(4) . .
N10 C96 C97 109(2) . .
C124 C72 C80 120(4) . .
C124 C72 C71 113(5) . .
C80 C72 C71 125(5) . .
C62 C61 C65 117(3) . .
C62 C61 C166 120(3) . .
C65 C61 C166 122(3) . .
N7 C67 C64 120(2) . .
C72 C71 N8 112(3) . .
C61 C62 C86 124(3) . .
C61 C62 C63 117(3) . .
C86 C62 C63 119(3) . .
C87 C88 N11 109(4) . .
C64 C66 C165 129(3) . .
C64 C66 C65 110(3) . .
C165 C66 C65 120(3) . .
C69 C68 N7 108(3) . .
C68 C69 N8 108(3) . .
C145 C75 C150 116(5) . .
C145 C75 C80 116(4) . .
C150 C75 C80 128(5) . .
C69 N8 C70 110(3) . .
C69 N8 C71 129(3) . .
C70 N8 C71 121(3) . .
N7 C70 N8 102(3) . .
C47 C101 C49 124(3) . .
C103 C102 C49 116(4) . .
C60 C104 C103 127(5) . .
C102 C103 C104 118(7) . .
C116 C117 C118 120.0 . .
C115 C116 C117 120.0 . .
C116 C115 C46 120.0 . .
C45 C46 C115 127(2) . .
C45 C46 C47 113(2) . .
C115 C46 C47 120.0 . .
C46 C47 C118 120.0 . .
C46 C47 C101 124(3) . .
C118 C47 C101 116(3) . .
C47 C118 C117 120.0 . .
C35 C120 C121 119(3) . .
C120 C121 C32 125(4) . .
C120 C121 C122 120(4) . .
C32 C121 C122 115(4) . .
C133 C122 C121 129(4) . .
C122 C133 C123 114(4) . .
C123 C132 C32 120(4) . .
C129 C135 C131 108(9) . .
C135 C129 C190 126(7) . .
C135 C129 C131 35(5) . .
C190 C129 C131 91(3) . .
C131 C134 C25 106(6) . .
N2 C130 C16 103(2) . .
C135 C131 C134 153(8) . .
C135 C131 C129 37(5) . .
C134 C131 C129 117(5) . .
C5 C9 N1 110(3) . .
C143 C140 C141 127(2) . .
C143 C140 C99 114(3) . .
C141 C140 C99 119(3) . .
C147 C126 C146 128(4) . .
C140 C143 C154 121(3) . .
C140 C143 C144 126(3) . .
C154 C143 C144 113(3) . .
N11 C136 C191 107(2) . .
C174 C144 C143 131(4) . .
C151 C128 C150 121(5) . .
C146 C124 C149 121(3) . .
C146 C124 C72 112(4) . .
C149 C124 C72 126(4) . .
C191 C139 C153 130(4) . .
C191 C139 C182 123(4) . .
C153 C139 C182 107(4) . .
C133 C123 C132 123(5) . .
O2P N1P O1P 146(7) . .
O2P N1P C1P 112(7) . .
O1P N1P C1P 103(5) . .
O8N N2P O21P 134(7) . .
O8N N2P C3P 85(6) . .
O21P N2P C3P 112(8) . .
C156 C154 C155 135(4) . .
C156 C154 C143 114(5) . .
C155 C154 C143 110(4) . .
C154 C156 C157 136(5) . .
O20P N6P O19P 95(4) . .
O20P N6P C168 115(3) . .
O19P N6P C168 115(5) . .
C126 C147 C148 118(4) . .
C156 C157 C174 113(6) . .
C152 C151 C128 119(5) . .
C124 C149 C148 121(4) . .
C179 C153 C139 118(4) . .
C179 C153 C193 126(3) . .
C139 C153 C193 116(4) . .
C124 C146 C126 113(3) . .
C124 C146 C145 121(4) . .
C126 C146 C145 126(4) . .
C80 C152 C151 120(5) . .
C149 C148 C147 117(4) . .
C186 C155 C154 124(3) . .
C75 C145 C146 126(5) . .
C75 C145 C150 32(2) . .
C146 C145 C150 158(4) . .
C75 C150 C128 111(4) . .
C75 C150 C145 32(3) . .
C128 C150 C145 143(4) . .
C168 C7P C45P 120.0 . .
C7P C168 C36P 120.0 . .
C7P C168 N6P 122(4) . .
C36P C168 N6P 118(4) . .
O16P C36P C169 107(3) . .
O16P C36P C168 130(3) . .
C169 C36P C168 120.0 . .
C36P C169 C167 120.0 . .
C36P C169 N1N 131(3) . .
C167 C169 N1N 109(3) . .
C45P C167 C169 120.0 . .
C167 C45P C7P 120.0 . .
C167 C45P N4P 118(4) . .
C7P C45P N4P 122(4) . .
C178 C162 C191 128(5) . .
C178 C162 C192 112(5) . .
C191 C162 C192 120(4) . .
C27P C26P O39P 74(8) . .
C27P C26P C3P 138(8) . .
O39P C26P C3P 148(10) . .
C27P C26P C2P 97(7) . .
O39P C26P C2P 167(10) . .
C3P C26P C2P 42.1(12) . .
C26P C27P N22P 148(7) . .
C26P C27P C6P 122(6) . .
N22P C27P C6P 89(7) . .
C1P C6P C27P 103(6) . .
C2P C1P C6P 122(6) . .
C2P C1P N1P 117(5) . .
C6P C1P N1P 121(7) . .
C1P C2P C3P 138(6) . .
C1P C2P C26P 96(6) . .
C3P C2P C26P 43.3(11) . .
C2P C3P N2P 152(10) . .
C2P C3P C26P 95(2) . .
N2P C3P C26P 105(8) . .
C185 C177 C178 128(7) . .
C162 C178 C177 129(5) . .
C182 C181 C180 108(4) . .
C181 C182 C139 135(4) . .
C179 C180 C181 125(3) . .
C180 C179 C153 128(3) . .
N14P O30P C20P 44(3) . 2_655
O6W N14P C20P 129(5) . 2_655
O6W N14P O30P 116(7) . .
C20P N14P O30P 83(4) 2_655 .
C5S O1S C3S 116(5) . .
C1S C5S O1S 112(7) . .
C1S C5S O2S 108(4) . .
O1S C5S O2S 133(6) . .
C4S C3S O1S 112(5) . .
O18P N4P C45P 112(4) . .
O18P N4P O40P 131(6) . .
C45P N4P O40P 108(5) . .
O22W N22P O27W 91(5) . .
O22W N22P C27P 144(8) . .
O27W N22P C27P 122(9) . .
C184 C185 C177 107(8) . .
C144 C174 C157 112(6) . .
C185 C184 C192 133(6) . .
C155 C186 C141 124(2) . .
C155 C186 C187 116(2) . .
C141 C186 C187 120.0 . .
C142 C141 C186 120.0 . .
C142 C141 C140 126.5(15) . .
C186 C141 C140 113.3(15) . .
C141 C142 C189 120.0 . .
C188 C189 C142 120.0 . .
C189 C188 C187 120.0 . .
C188 C187 C186 120.0 . .
C28P C19P C20P 124(3) . .
N14P C20P C31P 106(4) 2_454 .
N14P C20P C19P 131(4) 2_454 .
C31P C20P C19P 116(3) . .
N14P C20P O30P 53(3) 2_454 2_454
C31P C20P O30P 66(3) . 2_454
C19P C20P O30P 124(4) . 2_454
C30P C31P C20P 130(3) . .
O1N N13P C28P 173(7) . .
O1N N13P O2N 88(5) . .
C28P N13P O2N 86(3) . .
C24 C190 C25 114(8) . .
C24 C190 C129 138(6) . .
C25 C190 C129 106(5) . .
C192 C193 C153 127(6) . .
C193 C192 C162 114(5) . .
C193 C192 C184 136(7) . .
C162 C192 C184 109(5) . .
C139 C191 C162 112(4) . .
C139 C191 C136 131(4) . .
C162 C191 C136 115(4) . .
C21 C194 C18 121(4) . .
C21 C195 C23 121(4) . .
C46P C39P C37P 112(8) . .
C46P C39P O44P 88(8) . .
C37P C39P O44P 129(6) . .
C39P C46P C50P 124(10) . .
C39P C46P N5N 123(10) . .
C50P C46P N5N 107(7) . .
C46P C50P C47P 104(8) . .
N6N C47P C48P 106(7) . .
N6N C47P C50P 116(8) . .
C48P C47P C50P 136(8) . .
C47P C48P C37P 112(8) . .
C48P C37P C39P 119(6) . .
C48P C37P N26P 107(8) . .
C39P C37P N26P 117(8) . .
O28W N26P O43P 101(5) . .
O28W N26P C37P 141(6) . .
O43P N26P C37P 118(8) . .
N1N O5N O6N 42(5) . .
N1N O6N O5N 25.7(19) . .
O5N N1N O6N 112(6) . .
O5N N1N C169 136(6) . .
O6N N1N C169 110(3) . .
O41P N5N O42P 113(5) . .
O41P N5N C46P 130(6) . .
O42P N5N C46P 113(7) . .
O36P C29P C28P 124(4) . .
O36P C29P C30P 96(4) . .
C28P C29P C30P 114(4) . .
C31P C30P N24P 130(4) . .
C31P C30P C29P 114(3) . .
N24P C30P C29P 115(3) . .
C47P N6N O4W 118(5) . 1_655
C47P N6N O7N 108(5) . .
O4W N6N O7N 134(4) 1_655 .
C19P C28P C29P 118(3) . .
C19P C28P N13P 130(5) . .
C29P C28P N13P 112(4) . .
O32P N24P C30P 112(4) . .
O32P N24P O35P 133(3) . .
C30P N24P O35P 111(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 C12 1.40(3) .
N2 C14 1.33(3) .
N2 C130 1.49(3) .
C16 C17 1.37(5) .
C16 C25 1.61(7) .
C16 C130 1.54(3) .
N1 C12 1.25(3) .
N1 C173 1.32(4) .
N1 C9 1.62(4) .
N3 C27 1.41(3) .
N3 C26 1.43(4) .
N3 C29 1.41(3) .
C27 N4 1.27(4) .
C2 C1 1.15(4) .
C2 C3 1.55(5) .
C2 C100 1.55(4) .
N6 C41 1.31(4) .
N6 C43 1.40(4) .
N6 C44 1.48(4) .
C14 C173 1.30(4) .
C3 C26 1.41(4) .
C3 C4 1.55(4) .
C45 C46 1.35(4) .
C45 C48 1.39(4) .
C45 C44 1.53(4) .
C18 C17 1.49(6) .
C18 C194 1.386(3) .
N5 C42 1.21(4) .
N5 C41 1.28(4) .
N5 C7 1.52(4) .
C48 C60 1.32(4) .
C48 C49 1.56(3) .
C17 C23 1.60(3) .
C4 C5 1.30(4) .
C4 C196 1.48(4) .
C6 C5 1.25(4) .
C6 C1 1.52(5) .
C6 C8 1.47(5) .
C35 C120 1.30(4) .
C35 C36 1.408(17) .
C35 C40 1.408(17) .
C36 C37 1.408(17) .
C37 C38 1.408(17) .
C38 C39 1.408(17) .
C39 C40 1.408(17) .
C40 C31 1.44(4) .
C1 C7 1.61(3) .
C32 C31 1.32(4) .
C32 C121 1.43(5) .
C32 C132 1.466(13) .
C5 C9 1.45(5) .
C21 C195 1.36(7) .
C21 C194 1.355(13) .
C31 C30 1.54(4) .
C29 C28 1.50(5) .
C49 C102 1.46(7) .
C49 C101 1.47(6) .
C60 C104 1.43(5) .
N4 C30 1.45(4) .
N4 C28 1.44(5) .
C43 C42 1.36(4) .
C23 C24 1.14(6) .
C23 C195 1.56(8) .
C25 C134 1.39(7) .
C25 C190 1.56(3) .
C24 C190 1.31(9) .
N10 C98 1.40(3) .
N10 C96 1.40(3) .
N10 C95 1.44(3) .
N7 C70 1.25(4) .
N7 C68 1.38(4) .
N7 C67 1.50(4) .
N12 C98 1.21(3) .
N12 C97 1.43(4) .
N12 C99 1.47(4) .
C86 C62 1.39(4) .
C86 N9 1.47(3) .
C90 N11 1.29(3) .
C90 N9 1.33(3) .
C97 C96 1.51(4) .
N11 C88 1.37(4) .
N11 C136 1.53(3) .
C63 C64 1.26(5) .
C63 C62 1.56(4) .
C63 C164 1.54(4) .
C65 C61 1.48(5) .
C65 C95 1.61(4) .
C65 C66 1.45(4) .
N9 C87 1.48(5) .
C99 C140 1.51(4) .
C64 C66 1.30(4) .
C64 C67 1.56(5) .
C80 C152 1.21(5) .
C80 C75 1.35(5) .
C80 C72 1.47(6) .
C87 C88 1.35(5) .
C72 C124 1.46(6) .
C72 C71 1.53(5) .
C61 C62 1.36(5) .
C61 C166 1.52(4) .
C71 N8 1.52(4) .
C66 C165 1.55(4) .
C68 C69 1.20(4) .
C69 N8 1.31(3) .
C75 C145 1.29(5) .
C75 C150 1.30(4) .
N8 C70 1.39(4) .
C101 C47 1.30(5) .
C102 C103 1.40(10) .
C104 C103 1.507(10) .
C117 C116 1.407(16) .
C117 C118 1.407(16) .
C116 C115 1.407(16) .
C115 C46 1.407(16) .
C46 C47 1.407(16) .
C47 C118 1.407(16) .
C120 C121 1.39(5) .
C121 C122 1.474(14) .
C122 C133 1.374(13) .
C133 C123 1.44(6) .
C132 C123 1.43(6) .
C135 C129 1.21(8) .
C135 C131 1.17(7) .
C129 C190 1.59(10) .
C129 C131 1.92(9) .
C134 C131 1.24(7) .
C140 C143 1.24(4) .
C140 C141 1.50(3) .
C126 C147 1.17(5) .
C126 C146 1.48(5) .
C143 C154 1.51(4) .
C143 C144 1.49(4) .
C136 C191 1.51(5) .
C144 C174 1.43(6) .
C128 C151 1.39(7) .
C128 C150 1.36(6) .
C124 C146 1.40(5) .
C124 C149 1.42(5) .
C139 C191 1.28(5) .
C139 C153 1.39(4) .
C139 C182 1.56(5) .
O4W N6N 1.11(4) 1_455
O6W N14P 1.14(6) .
O1P N1P 1.29(6) .
N1P O2P 1.22(5) .
N1P C1P 1.51(7) .
N2P O8N 1.47(8) .
N2P O21P 1.54(3) .
N2P C3P 1.519(15) .
C154 C156 1.33(6) .
C154 C155 1.54(6) .
C156 C157 1.43(7) .
N6P O20P 1.219(13) .
N6P O19P 1.48(7) .
N6P C168 1.53(4) .
C147 C148 1.54(6) .
C157 C174 1.53(7) .
C151 C152 1.34(6) .
C149 C148 1.33(5) .
C153 C179 1.42(5) .
C153 C193 1.38(6) .
C146 C145 1.465(13) .
C155 C186 1.28(4) .
C145 C150 2.19(7) .
O16P C36P 1.58(4) .
C7P C168 1.2332(14) .
C7P C45P 1.2332(14) .
C168 C36P 1.2332(14) .
C36P C169 1.2332(13) .
C169 C167 1.2332(14) .
C169 N1N 1.73(5) .
C167 C45P 1.2332(14) .
C45P N4P 1.510(14) .
C162 C178 1.43(6) .
C162 C191 1.46(6) .
C162 C192 1.61(7) .
C26P C27P 1.46(14) .
C26P O39P 1.54(12) .
C26P C3P 1.406(15) .
C26P C2P 2.04(4) .
C27P N22P 1.53(2) .
C27P C6P 1.67(8) .
C6P C1P 1.41(7) .
C1P C2P 1.65(8) .
C2P C3P 1.375(15) .
C177 C185 1.36(10) .
C177 C178 1.39(7) .
C181 C182 1.32(5) .
C181 C180 1.39(4) .
C180 C179 1.26(4) .
O30P N14P 1.35(6) .
O30P C20P 1.68(6) 2_655
N14P C20P 1.18(6) 2_655
O2S C5S 1.08(6) .
O1S C5S 1.43(8) .
O1S C3S 1.38(9) .
C5S C1S 1.426(14) .
C3S C4S 1.06(5) .
N4P O18P 1.05(5) .
N4P O40P 1.45(8) .
O27W N22P 1.22(9) .
O28W N26P 1.26(10) .
N22P O22W 1.49(9) .
C185 C184 1.46(9) .
C184 C192 1.59(7) .
C186 C141 1.381(12) .
C186 C187 1.381(12) .
C141 C142 1.381(12) .
C142 C189 1.381(12) .
C189 C188 1.381(12) .
C188 C187 1.381(12) .
C19P C28P 1.20(4) .
C19P C20P 1.51(4) .
C20P N14P 1.18(6) 2_454
C20P C31P 1.328(13) .
C20P O30P 1.68(6) 2_454
C31P C30P 1.30(4) .
O41P N5N 1.41(6) .
N13P O1N 0.87(3) .
N13P C28P 1.52(3) .
N13P O2N 1.66(6) .
O42P N5N 1.340(14) .
C193 C192 1.22(6) .
C39P C46P 1.36(10) .
C39P C37P 1.54(10) .
C39P O44P 1.45(7) .
C46P C50P 1.60(11) .
C46P N5N 1.43(13) .
C50P C47P 1.38(9) .
C47P N6N 1.46(7) .
C47P C48P 1.36(8) .
C48P C37P 1.37(8) .
C37P N26P 1.44(10) .
N26P O43P 1.361(2) .
O5N N1N 0.88(4) .
O5N O6N 1.88(3) .
O6N N1N 1.36(6) .
C29P O36P 1.06(4) .
C29P C28P 1.60(5) .
C29P C30P 1.61(5) .
C30P N24P 1.35(4) .
O7N N6N 1.26(3) .
N6N O4W 1.11(4) 1_655
O35P N24P 1.26(4) .
O32P N24P 1.41(4) .
