#------------------------------------------------------------------------------
#$Date: 2019-08-28 09:44:56 +0300 (Wed, 28 Aug 2019) $
#$Revision: 217770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233500.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_7233500
loop_
_publ_author_name
'Muhammad Tariq'
'Shahid Hameed'
'Ivan H. Bechtold'
'Adailton J. Bortoluzzi'
'Aloir A. Merlo'
_publ_section_title
;
 Synthesis and characterization of some novel tetrazole liquid crystals
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5583
_journal_page_last               5593
_journal_paper_doi               10.1039/C3TC30966E
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C32 H46 N4 O3'
_chemical_formula_sum            'C32 H46 N4 O3'
_chemical_formula_weight         534.73
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_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
_cell_angle_alpha                93.630(3)
_cell_angle_beta                 94.782(3)
_cell_angle_gamma                95.576(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1964(4)
_cell_length_b                   7.3745(4)
_cell_length_c                   33.1004(18)
_cell_measurement_reflns_used    6637
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      31.79
_cell_measurement_theta_min      3.32
_cell_volume                     1496.24(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'φ and ω 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            17024
_diffrn_reflns_theta_full        31.85
_diffrn_reflns_theta_max         31.85
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0661
_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)+(0.0735P)²+0.9419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                8424
_reflns_number_total             10061
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7233500
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0160(5) 0.3861(4) 0.52509(10) 0.0231(6) Uani 1 1 d . . .
C2 C 0.2314(5) 0.2571(5) 0.34429(10) 0.0264(6) Uani 1 1 d . . .
C11 C 0.0720(5) 0.3277(4) 0.48705(10) 0.0217(5) Uani 1 1 d . . .
C12 C 0.2824(5) 0.3868(4) 0.47993(10) 0.0266(6) Uani 1 1 d . . .
H12 H 0.3733 0.4620 0.5002 0.032 Uiso 1 1 calc R . .
C13 C 0.3624(5) 0.3367(5) 0.44314(11) 0.0269(6) Uani 1 1 d . . .
H13 H 0.5075 0.3768 0.4381 0.032 Uiso 1 1 calc R . .
C14 C 0.2286(5) 0.2291(4) 0.41441(10) 0.0229(6) Uani 1 1 d . . .
C15 C 0.0194(5) 0.1622(4) 0.42118(11) 0.0267(6) Uani 1 1 d . . .
H15 H -0.0682 0.0831 0.4012 0.032 Uiso 1 1 calc R . .
C16 C -0.0603(5) 0.2128(4) 0.45781(11) 0.0264(6) Uani 1 1 d . . .
H16 H -0.2042 0.1696 0.4630 0.032 Uiso 1 1 calc R . .
C21 C 0.3214(5) 0.1961(4) 0.30645(9) 0.0209(5) Uani 1 1 d . . .
C22 C 0.5123(5) 0.1086(4) 0.30499(10) 0.0235(6) Uani 1 1 d . . .
H22 H 0.5935 0.0864 0.3295 0.028 Uiso 1 1 calc R . .
C23 C 0.5823(5) 0.0545(4) 0.26771(10) 0.0228(6) Uani 1 1 d . . .
H23 H 0.7126 -0.0030 0.2667 0.027 Uiso 1 1 calc R . .
C24 C 0.4618(5) 0.0844(4) 0.23194(9) 0.0209(5) Uani 1 1 d . . .
C25 C 0.2721(5) 0.1721(4) 0.23342(10) 0.0229(6) Uani 1 1 d . . .
H25 H 0.1899 0.1931 0.2089 0.027 Uiso 1 1 calc R . .
C26 C 0.2045(5) 0.2282(4) 0.27039(10) 0.0250(6) Uani 1 1 d . . .
H26 H 0.0766 0.2893 0.2712 0.030 Uiso 1 1 calc R . .
C31 C -0.3939(5) 0.4031(5) 0.59690(11) 0.0310(7) Uani 1 1 d . . .
H31A H -0.4116 0.2756 0.6048 0.037 Uiso 1 1 calc R . .
H31B H -0.5280 0.4246 0.5803 0.037 Uiso 1 1 calc R . .
C32 C -0.3679(5) 0.5315(5) 0.63488(10) 0.0276(6) Uani 1 1 d . . .
H32A H -0.3634 0.6595 0.6273 0.033 Uiso 1 1 calc R . .
H32B H -0.2294 0.5169 0.6509 0.033 Uiso 1 1 calc R . .
C33 C -0.5591(6) 0.4891(5) 0.66037(11) 0.0306(7) Uani 1 1 d . . .
H33A H -0.6968 0.5003 0.6437 0.037 Uiso 1 1 calc R . .
H33B H -0.5613 0.3611 0.6679 0.037 Uiso 1 1 calc R . .
C34 C -0.5483(6) 0.6155(5) 0.69912(11) 0.0319(7) Uani 1 1 d . . .
H34A H -0.4088 0.6075 0.7155 0.038 Uiso 1 1 calc R . .
H34B H -0.5518 0.7432 0.6917 0.038 Uiso 1 1 calc R . .
C35 C -0.7366(6) 0.5663(5) 0.72469(11) 0.0325(7) Uani 1 1 d . . .
H35A H -0.8756 0.5737 0.7081 0.039 Uiso 1 1 calc R . .
H35B H -0.7327 0.4385 0.7320 0.039 Uiso 1 1 calc R . .
C36 C -0.7308(6) 0.6901(6) 0.76356(12) 0.0358(8) Uani 1 1 d . . .
H36A H -0.7372 0.8178 0.7564 0.043 Uiso 1 1 calc R . .
H36B H -0.5913 0.6840 0.7801 0.043 Uiso 1 1 calc R . .
C37 C -0.9191(7) 0.6368(6) 0.78895(12) 0.0372(8) Uani 1 1 d . . .
H37A H -1.0584 0.6430 0.7724 0.045 Uiso 1 1 calc R . .
H37B H -0.9128 0.5089 0.7960 0.045 Uiso 1 1 calc R . .
C38 C -0.9152(8) 0.7590(7) 0.82792(14) 0.0501(11) Uani 1 1 d . . .
H38A H -0.9184 0.8874 0.8210 0.060 Uiso 1 1 calc R . .
H38B H -0.7776 0.7506 0.8449 0.060 Uiso 1 1 calc R . .
C39 C -1.1078(9) 0.7067(8) 0.85257(15) 0.0549(12) Uani 1 1 d . . .
H39A H -1.1036 0.5806 0.8601 0.082 Uiso 1 1 calc R . .
H39B H -1.2445 0.7171 0.8361 0.082 Uiso 1 1 calc R . .
H39C H -1.0984 0.7889 0.8772 0.082 Uiso 1 1 calc R . .
C41 C 0.7079(5) -0.0426(5) 0.18693(10) 0.0262(6) Uani 1 1 d . . .
H41A H 0.6981 -0.1705 0.1946 0.031 Uiso 1 1 calc R . .
H41B H 0.8344 0.0277 0.2029 0.031 Uiso 1 1 calc R . .
C42 C 0.7278(6) -0.0342(5) 0.14157(11) 0.0289(7) Uani 1 1 d . . .
H42A H 0.7433 0.0955 0.1352 0.035 Uiso 1 1 calc R . .
H42B H 0.5914 -0.0932 0.1266 0.035 Uiso 1 1 calc R . .
C43 C 0.9193(6) -0.1261(5) 0.12628(10) 0.0277(6) Uani 1 1 d . . .
H43A H 1.0567 -0.0693 0.1412 0.033 Uiso 1 1 calc R . .
H43B H 0.9028 -0.2572 0.1316 0.033 Uiso 1 1 calc R . .
C44 C 0.9302(6) -0.1073(5) 0.08076(11) 0.0301(7) Uani 1 1 d . . .
H44A H 0.9443 0.0241 0.0758 0.036 Uiso 1 1 calc R . .
H44B H 0.7915 -0.1636 0.0662 0.036 Uiso 1 1 calc R . .
C45 C 1.1185(6) -0.1956(5) 0.06296(11) 0.0313(7) Uani 1 1 d . . .
H45A H 1.2577 -0.1392 0.0774 0.038 Uiso 1 1 calc R . .
H45B H 1.1047 -0.3272 0.0678 0.038 Uiso 1 1 calc R . .
C46 C 1.1250(6) -0.1748(5) 0.01760(11) 0.0326(7) Uani 1 1 d . . .
H46A H 1.1382 -0.0431 0.0129 0.039 Uiso 1 1 calc R . .
H46B H 0.9857 -0.2311 0.0033 0.039 Uiso 1 1 calc R . .
C47 C 1.3125(6) -0.2620(6) -0.00063(12) 0.0345(7) Uani 1 1 d . . .
H47A H 1.4520 -0.2038 0.0133 0.041 Uiso 1 1 calc R . .
H47B H 1.3011 -0.3931 0.0046 0.041 Uiso 1 1 calc R . .
C48 C 1.3160(7) -0.2446(7) -0.04592(13) 0.0428(9) Uani 1 1 d . . .
H48A H 1.3273 -0.1134 -0.0512 0.051 Uiso 1 1 calc R . .
H48B H 1.1766 -0.3029 -0.0599 0.051 Uiso 1 1 calc R . .
C49 C 1.5035(8) -0.3315(8) -0.06413(16) 0.0547(12) Uani 1 1 d . . .
H49A H 1.4869 -0.4633 -0.0611 0.082 Uiso 1 1 calc R . .
H49B H 1.6421 -0.2775 -0.0499 0.082 Uiso 1 1 calc R . .
H49C H 1.5017 -0.3094 -0.0930 0.082 Uiso 1 1 calc R . .
C51 C 0.5325(5) 0.8304(4) 0.49451(10) 0.0233(6) Uani 1 1 d . . .
C52 C 0.8684(5) 0.7246(4) 0.31899(10) 0.0214(5) Uani 1 1 d . . .
C61 C 0.5854(5) 0.7796(4) 0.45331(10) 0.0217(5) Uani 1 1 d . . .
C62 C 0.4348(5) 0.7992(4) 0.42071(10) 0.0245(6) Uani 1 1 d . . .
H62 H 0.3018 0.8474 0.4255 0.029 Uiso 1 1 calc R . .
C63 C 0.4773(5) 0.7489(5) 0.38130(10) 0.0258(6) Uani 1 1 d . . .
H63 H 0.3758 0.7644 0.3590 0.031 Uiso 1 1 calc R . .
C64 C 0.6695(5) 0.6759(4) 0.37507(10) 0.0217(5) Uani 1 1 d . . .
C65 C 0.8228(5) 0.6529(4) 0.40706(10) 0.0248(6) Uani 1 1 d . . .
H65 H 0.9536 0.6013 0.4021 0.030 Uiso 1 1 calc R . .
C66 C 0.7805(5) 0.7067(4) 0.44618(10) 0.0251(6) Uani 1 1 d . . .
H66 H 0.8844 0.6942 0.4683 0.030 Uiso 1 1 calc R . .
C71 C 0.9044(5) 0.6538(4) 0.27740(9) 0.0197(5) Uani 1 1 d . . .
C72 C 1.0968(5) 0.7227(4) 0.26212(10) 0.0236(6) Uani 1 1 d . . .
H72 H 1.1922 0.8142 0.2779 0.028 Uiso 1 1 calc R . .
C73 C 1.1505(5) 0.6594(4) 0.22420(10) 0.0237(6) Uani 1 1 d . . .
H73 H 1.2818 0.7064 0.2140 0.028 Uiso 1 1 calc R . .
C74 C 1.0085(5) 0.5255(4) 0.20135(9) 0.0212(5) Uani 1 1 d . . .
C75 C 0.8130(5) 0.4614(4) 0.21596(10) 0.0216(5) Uani 1 1 d . . .
H75 H 0.7140 0.3741 0.1997 0.026 Uiso 1 1 calc R . .
C76 C 0.7620(5) 0.5241(4) 0.25401(10) 0.0211(5) Uani 1 1 d . . .
H76 H 0.6296 0.4784 0.2640 0.025 Uiso 1 1 calc R . .
C81 C 0.1948(5) 0.9866(5) 0.56504(10) 0.0283(6) Uani 1 1 d . . .
H81A H 0.0516 0.9287 0.5527 0.034 Uiso 1 1 calc R . .
H81B H 0.1988 1.1194 0.5619 0.034 Uiso 1 1 calc R . .
C82 C 0.2136(5) 0.9561(5) 0.60989(10) 0.0271(6) Uani 1 1 d . . .
H82A H 0.3558 1.0136 0.6228 0.033 Uiso 1 1 calc R . .
H82B H 0.2048 0.8236 0.6137 0.033 Uiso 1 1 calc R . .
C83 C 0.0291(5) 1.0397(5) 0.62979(10) 0.0283(6) Uani 1 1 d . . .
H83A H -0.1117 0.9839 0.6159 0.034 Uiso 1 1 calc R . .
H83B H 0.0402 1.1721 0.6258 0.034 Uiso 1 1 calc R . .
C84 C 0.0296(6) 1.0140(5) 0.67521(11) 0.0315(7) Uani 1 1 d . . .
H84A H 0.0126 0.8818 0.6793 0.038 Uiso 1 1 calc R . .
H84B H 0.1719 1.0663 0.6891 0.038 Uiso 1 1 calc R . .
C85 C -0.1511(6) 1.1043(5) 0.69447(11) 0.0303(7) Uani 1 1 d . . .
H85A H -0.1348 1.2360 0.6898 0.036 Uiso 1 1 calc R . .
H85B H -0.2929 1.0510 0.6806 0.036 Uiso 1 1 calc R . .
C86 C -0.1552(6) 1.0843(6) 0.73978(11) 0.0339(7) Uani 1 1 d . . .
H86A H -0.1734 0.9527 0.7445 0.041 Uiso 1 1 calc R . .
H86B H -0.0134 1.1368 0.7537 0.041 Uiso 1 1 calc R . .
C87 C -0.3349(6) 1.1765(6) 0.75838(12) 0.0347(7) Uani 1 1 d . . .
H87A H -0.4767 1.1220 0.7447 0.042 Uiso 1 1 calc R . .
H87B H -0.3185 1.3074 0.7530 0.042 Uiso 1 1 calc R . .
C88 C -0.3384(8) 1.1611(7) 0.80383(13) 0.0476(10) Uani 1 1 d . . .
H88A H -0.3538 1.0303 0.8093 0.057 Uiso 1 1 calc R . .
H88B H -0.1974 1.2169 0.8176 0.057 Uiso 1 1 calc R . .
C89 C -0.5210(9) 1.2528(9) 0.82181(17) 0.0585(13) Uani 1 1 d . . .
H89A H -0.6607 1.1820 0.8128 0.088 Uiso 1 1 calc R . .
H89B H -0.5220 1.3766 0.8127 0.088 Uiso 1 1 calc R . .
H89C H -0.4982 1.2592 0.8515 0.088 Uiso 1 1 calc R . .
C91 C 1.2618(5) 0.4900(4) 0.15133(10) 0.0246(6) Uani 1 1 d . . .
H91A H 1.3758 0.4739 0.1732 0.029 Uiso 1 1 calc R . .
H91B H 1.2788 0.6188 0.1443 0.029 Uiso 1 1 calc R . .
C92 C 1.2846(6) 0.3647(5) 0.11458(11) 0.0287(6) Uani 1 1 d . . .
H92A H 1.1561 0.3678 0.0948 0.034 Uiso 1 1 calc R . .
H92B H 1.2852 0.2382 0.1229 0.034 Uiso 1 1 calc R . .
C93 C 1.4892(6) 0.4139(5) 0.09373(11) 0.0292(6) Uani 1 1 d . . .
H93A H 1.6180 0.4044 0.1130 0.035 Uiso 1 1 calc R . .
H93B H 1.4925 0.5424 0.0866 0.035 Uiso 1 1 calc R . .
C94 C 1.5048(6) 0.2924(5) 0.05550(11) 0.0310(7) Uani 1 1 d . . .
H94A H 1.3698 0.2941 0.0373 0.037 Uiso 1 1 calc R . .
H94B H 1.5127 0.1654 0.0631 0.037 Uiso 1 1 calc R . .
C95 C 1.6991(6) 0.3470(5) 0.03196(11) 0.0317(7) Uani 1 1 d . . .
H95A H 1.6942 0.4752 0.0250 0.038 Uiso 1 1 calc R . .
H95B H 1.8348 0.3410 0.0497 0.038 Uiso 1 1 calc R . .
C96 C 1.7061(7) 0.2268(5) -0.00681(12) 0.0346(7) Uani 1 1 d . . .
H96A H 1.5681 0.2298 -0.0240 0.042 Uiso 1 1 calc R . .
H96B H 1.7148 0.0993 0.0004 0.042 Uiso 1 1 calc R . .
C97 C 1.8953(6) 0.2815(5) -0.03161(12) 0.0342(7) Uani 1 1 d . . .
H97A H 1.8868 0.4089 -0.0390 0.041 Uiso 1 1 calc R . .
H97B H 2.0336 0.2782 -0.0145 0.041 Uiso 1 1 calc R . .
C98 C 1.8989(8) 0.1598(7) -0.07010(14) 0.0470(10) Uani 1 1 d . . .
H98A H 1.7614 0.1642 -0.0874 0.056 Uiso 1 1 calc R . .
H98B H 1.9058 0.0322 -0.0628 0.056 Uiso 1 1 calc R . .
C99 C 2.0903(8) 0.2142(7) -0.09453(15) 0.0500(11) Uani 1 1 d . . .
H99A H 2.2271 0.2106 -0.0776 0.075 Uiso 1 1 calc R . .
H99B H 2.0804 0.3381 -0.1031 0.075 Uiso 1 1 calc R . .
H99C H 2.0861 0.1287 -0.1186 0.075 Uiso 1 1 calc R . .
N1 N -0.2149(4) 0.3347(4) 0.53547(9) 0.0264(5) Uani 1 1 d . . .
N2 N -0.2087(4) 0.4251(4) 0.57211(9) 0.0256(5) Uani 1 1 d . . .
N3 N -0.0247(5) 0.5230(5) 0.58413(10) 0.0338(6) Uani 1 1 d . . .
N4 N 0.1029(5) 0.5006(5) 0.55429(10) 0.0339(6) Uani 1 1 d . . .
N51 N 0.3452(4) 0.8927(4) 0.50245(9) 0.0261(5) Uani 1 1 d . . .
N52 N 0.3652(4) 0.9145(4) 0.54272(8) 0.0246(5) Uani 1 1 d . . .
N53 N 0.5512(5) 0.8708(5) 0.55969(10) 0.0363(7) Uani 1 1 d . . .
N54 N 0.6628(5) 0.8157(5) 0.52905(10) 0.0341(6) Uani 1 1 d . . .
O1 O 0.3152(4) 0.1798(3) 0.37752(7) 0.0252(4) Uani 1 1 d . . .
O2 O 0.0956(5) 0.3630(5) 0.34605(9) 0.0474(8) Uani 1 1 d . . .
O3 O 0.5103(4) 0.0378(3) 0.19347(7) 0.0262(5) Uani 1 1 d . . .
O51 O 0.7077(4) 0.6216(3) 0.33512(7) 0.0248(4) Uani 1 1 d . . .
O52 O 0.9693(4) 0.8573(3) 0.33666(8) 0.0345(6) Uani 1 1 d . . .
O53 O 1.0502(3) 0.4460(3) 0.16476(7) 0.0236(4) 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
N1 C1 N4 112.2(3) . .
N1 C1 C11 125.5(3) . .
N4 C1 C11 122.3(3) . .
O2 C2 O1 122.6(3) . .
O2 C2 C21 124.2(3) . .
O1 C2 C21 113.2(3) . .
C12 C11 C16 120.0(3) . .
C12 C11 C1 120.5(3) . .
C16 C11 C1 119.5(3) . .
C11 C12 C13 120.3(3) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 118.9(3) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C13 C14 C15 122.2(3) . .
C13 C14 O1 117.5(3) . .
C15 C14 O1 120.2(3) . .
C14 C15 C16 118.7(3) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C15 C16 C11 119.8(3) . .
C15 C16 H16 120.1 . .
C11 C16 H16 120.1 . .
C26 C21 C22 119.4(3) . .
C26 C21 C2 116.2(3) . .
C22 C21 C2 124.4(3) . .
C23 C22 C21 120.0(3) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C24 C23 C22 120.0(3) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
O3 C24 C23 126.3(3) . .
O3 C24 C25 113.8(3) . .
C23 C24 C25 120.0(3) . .
C26 C25 C24 120.0(3) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C21 120.6(3) . .
C25 C26 H26 119.7 . .
C21 C26 H26 119.7 . .
N2 C31 C32 113.2(3) . .
N2 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
N2 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
H31A C31 H31B 107.8 . .
C31 C32 C33 109.5(3) . .
C31 C32 H32A 109.8 . .
C33 C32 H32A 109.8 . .
C31 C32 H32B 109.8 . .
C33 C32 H32B 109.8 . .
H32A C32 H32B 108.2 . .
C34 C33 C32 113.1(3) . .
C34 C33 H33A 109.0 . .
C32 C33 H33A 109.0 . .
C34 C33 H33B 109.0 . .
C32 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
C35 C34 C33 112.1(3) . .
C35 C34 H34A 109.2 . .
C33 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
C33 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C36 C35 C34 113.4(3) . .
C36 C35 H35A 108.9 . .
C34 C35 H35A 108.9 . .
C36 C35 H35B 108.9 . .
C34 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
C35 C36 C37 112.5(3) . .
C35 C36 H36A 109.1 . .
C37 C36 H36A 109.1 . .
C35 C36 H36B 109.1 . .
C37 C36 H36B 109.1 . .
H36A C36 H36B 107.8 . .
C38 C37 C36 113.1(4) . .
C38 C37 H37A 109.0 . .
C36 C37 H37A 109.0 . .
C38 C37 H37B 109.0 . .
C36 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
C37 C38 C39 112.5(4) . .
C37 C38 H38A 109.1 . .
C39 C38 H38A 109.1 . .
C37 C38 H38B 109.1 . .
C39 C38 H38B 109.1 . .
H38A C38 H38B 107.8 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O3 C41 C42 104.3(2) . .
O3 C41 H41A 110.9 . .
C42 C41 H41A 110.9 . .
O3 C41 H41B 110.9 . .
C42 C41 H41B 110.9 . .
H41A C41 H41B 108.9 . .
C41 C42 C43 114.3(3) . .
C41 C42 H42A 108.7 . .
C43 C42 H42A 108.7 . .
C41 C42 H42B 108.7 . .
C43 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
C44 C43 C42 110.8(3) . .
C44 C43 H43A 109.5 . .
C42 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 108.1 . .
C43 C44 C45 114.2(3) . .
C43 C44 H44A 108.7 . .
C45 C44 H44A 108.7 . .
C43 C44 H44B 108.7 . .
C45 C44 H44B 108.7 . .
H44A C44 H44B 107.6 . .
C46 C45 C44 112.9(3) . .
C46 C45 H45A 109.0 . .
C44 C45 H45A 109.0 . .
C46 C45 H45B 109.0 . .
C44 C45 H45B 109.0 . .
H45A C45 H45B 107.8 . .
C45 C46 C47 113.6(3) . .
C45 C46 H46A 108.8 . .
C47 C46 H46A 108.8 . .
C45 C46 H46B 108.8 . .
C47 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
C48 C47 C46 113.5(3) . .
C48 C47 H47A 108.9 . .
C46 C47 H47A 108.9 . .
C48 C47 H47B 108.9 . .
C46 C47 H47B 108.9 . .
H47A C47 H47B 107.7 . .
C47 C48 C49 113.5(4) . .
C47 C48 H48A 108.9 . .
C49 C48 H48A 108.9 . .
C47 C48 H48B 108.9 . .
C49 C48 H48B 108.9 . .
H48A C48 H48B 107.7 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N51 C51 N54 111.9(3) . .
N51 C51 C61 123.1(3) . .
N54 C51 C61 125.1(3) . .
O52 C52 O51 123.4(3) . .
O52 C52 C71 124.2(3) . .
O51 C52 C71 112.4(2) . .
C62 C61 C66 119.5(3) . .
C62 C61 C51 118.9(3) . .
C66 C61 C51 121.5(3) . .
C63 C62 C61 120.5(3) . .
C63 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C64 C63 C62 118.9(3) . .
C64 C63 H63 120.6 . .
C62 C63 H63 120.6 . .
C63 C64 C65 122.0(3) . .
C63 C64 O51 118.2(3) . .
C65 C64 O51 119.8(3) . .
C66 C65 C64 118.6(3) . .
C66 C65 H65 120.7 . .
C64 C65 H65 120.7 . .
C65 C66 C61 120.4(3) . .
C65 C66 H66 119.8 . .
C61 C66 H66 119.8 . .
C76 C71 C72 119.7(3) . .
C76 C71 C52 123.9(3) . .
C72 C71 C52 116.4(3) . .
C73 C72 C71 120.9(3) . .
C73 C72 H72 119.6 . .
C71 C72 H72 119.6 . .
C72 C73 C74 118.9(3) . .
C72 C73 H73 120.5 . .
C74 C73 H73 120.5 . .
O53 C74 C75 115.8(3) . .
O53 C74 C73 124.0(3) . .
C75 C74 C73 120.2(3) . .
C76 C75 C74 120.4(3) . .
C76 C75 H75 119.8 . .
C74 C75 H75 119.8 . .
C71 C76 C75 119.9(3) . .
C71 C76 H76 120.1 . .
C75 C76 H76 120.1 . .
N52 C81 C82 114.3(3) . .
N52 C81 H81A 108.7 . .
C82 C81 H81A 108.7 . .
N52 C81 H81B 108.7 . .
C82 C81 H81B 108.7 . .
H81A C81 H81B 107.6 . .
C81 C82 C83 109.2(3) . .
C81 C82 H82A 109.8 . .
C83 C82 H82A 109.8 . .
C81 C82 H82B 109.8 . .
C83 C82 H82B 109.8 . .
H82A C82 H82B 108.3 . .
C82 C83 C84 113.8(3) . .
C82 C83 H83A 108.8 . .
C84 C83 H83A 108.8 . .
C82 C83 H83B 108.8 . .
C84 C83 H83B 108.8 . .
H83A C83 H83B 107.7 . .
C85 C84 C83 112.6(3) . .
C85 C84 H84A 109.1 . .
C83 C84 H84A 109.1 . .
C85 C84 H84B 109.1 . .
C83 C84 H84B 109.1 . .
H84A C84 H84B 107.8 . .
C86 C85 C84 114.4(3) . .
C86 C85 H85A 108.6 . .
C84 C85 H85A 108.6 . .
C86 C85 H85B 108.6 . .
C84 C85 H85B 108.6 . .
H85A C85 H85B 107.6 . .
C87 C86 C85 113.6(3) . .
C87 C86 H86A 108.9 . .
C85 C86 H86A 108.9 . .
C87 C86 H86B 108.9 . .
C85 C86 H86B 108.9 . .
H86A C86 H86B 107.7 . .
C86 C87 C88 114.2(3) . .
C86 C87 H87A 108.7 . .
C88 C87 H87A 108.7 . .
C86 C87 H87B 108.7 . .
C88 C87 H87B 108.7 . .
H87A C87 H87B 107.6 . .
C89 C88 C87 113.4(4) . .
C89 C88 H88A 108.9 . .
C87 C88 H88A 108.9 . .
C89 C88 H88B 108.9 . .
C87 C88 H88B 108.9 . .
H88A C88 H88B 107.7 . .
C88 C89 H89A 109.5 . .
C88 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C88 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
O53 C91 C92 108.2(3) . .
O53 C91 H91A 110.1 . .
C92 C91 H91A 110.1 . .
O53 C91 H91B 110.1 . .
C92 C91 H91B 110.1 . .
H91A C91 H91B 108.4 . .
C91 C92 C93 113.6(3) . .
C91 C92 H92A 108.8 . .
C93 C92 H92A 108.8 . .
C91 C92 H92B 108.8 . .
C93 C92 H92B 108.8 . .
H92A C92 H92B 107.7 . .
C92 C93 C94 113.2(3) . .
C92 C93 H93A 108.9 . .
C94 C93 H93A 108.9 . .
C92 C93 H93B 108.9 . .
C94 C93 H93B 108.9 . .
H93A C93 H93B 107.8 . .
C93 C94 C95 114.6(3) . .
C93 C94 H94A 108.6 . .
C95 C94 H94A 108.6 . .
C93 C94 H94B 108.6 . .
C95 C94 H94B 108.6 . .
H94A C94 H94B 107.6 . .
C96 C95 C94 113.4(3) . .
C96 C95 H95A 108.9 . .
C94 C95 H95A 108.9 . .
C96 C95 H95B 108.9 . .
C94 C95 H95B 108.9 . .
H95A C95 H95B 107.7 . .
C95 C96 C97 114.5(3) . .
C95 C96 H96A 108.6 . .
C97 C96 H96A 108.6 . .
C95 C96 H96B 108.6 . .
C97 C96 H96B 108.6 . .
H96A C96 H96B 107.6 . .
C98 C97 C96 113.6(3) . .
C98 C97 H97A 108.9 . .
C96 C97 H97A 108.9 . .
C98 C97 H97B 108.9 . .
C96 C97 H97B 108.9 . .
H97A C97 H97B 107.7 . .
C97 C98 C99 113.3(4) . .
C97 C98 H98A 108.9 . .
C99 C98 H98A 108.9 . .
C97 C98 H98B 108.9 . .
C99 C98 H98B 108.9 . .
H98A C98 H98B 107.7 . .
C98 C99 H99A 109.5 . .
C98 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C98 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C1 N1 N2 100.8(3) . .
N3 N2 N1 115.0(3) . .
N3 N2 C31 124.1(3) . .
N1 N2 C31 120.8(3) . .
N2 N3 N4 105.7(3) . .
N3 N4 C1 106.3(3) . .
N52 N51 C51 102.4(3) . .
N53 N52 N51 114.1(3) . .
N53 N52 C81 124.5(3) . .
N51 N52 C81 121.3(3) . .
N52 N53 N54 105.9(3) . .
N53 N54 C51 105.7(3) . .
C2 O1 C14 115.4(2) . .
C24 O3 C41 120.3(2) . .
C52 O51 C64 115.8(2) . .
C74 O53 C91 117.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.333(4) .
C1 N4 1.359(4) .
C1 C11 1.469(4) .
C2 O2 1.205(4) .
C2 O1 1.359(4) .
C2 C21 1.475(4) .
C11 C12 1.378(4) .
C11 C16 1.398(4) .
C12 C13 1.394(5) .
C12 H12 0.9500 .
C13 C14 1.366(4) .
C13 H13 0.9500 .
C14 C15 1.383(4) .
C14 O1 1.415(4) .
C15 C16 1.390(5) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C26 1.389(4) .
C21 C22 1.404(4) .
C22 C23 1.389(5) .
C22 H22 0.9500 .
C23 C24 1.388(4) .
C23 H23 0.9500 .
C24 O3 1.363(4) .
C24 C25 1.399(4) .
C25 C26 1.378(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 N2 1.468(4) .
C31 C32 1.513(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.530(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.530(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.526(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.525(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.529(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.523(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.534(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C41 O3 1.438(4) .
C41 C42 1.521(5) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.528(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.528(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.532(5) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.522(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.530(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.515(5) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.528(6) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C51 N51 1.329(4) .
C51 N54 1.360(4) .
C51 C61 1.463(4) .
C52 O52 1.199(4) .
C52 O51 1.359(3) .
C52 C71 1.483(4) .
C61 C62 1.391(4) .
C61 C66 1.402(4) .
C62 C63 1.387(5) .
C62 H62 0.9500 .
C63 C64 1.379(4) .
C63 H63 0.9500 .
C64 C65 1.392(4) .
C64 O51 1.403(4) .
C65 C66 1.384(5) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C71 C76 1.386(4) .
C71 C72 1.396(4) .
C72 C73 1.389(4) .
C72 H72 0.9500 .
C73 C74 1.395(4) .
C73 H73 0.9500 .
C74 O53 1.367(4) .
C74 C75 1.393(4) .
C75 C76 1.386(4) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C81 N52 1.460(4) .
C81 C82 1.512(5) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 C83 1.527(5) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.527(5) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C85 1.521(5) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C86 1.518(5) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 C87 1.513(5) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C88 1.517(6) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 C89 1.517(7) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C91 O53 1.433(4) .
C91 C92 1.505(5) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 C93 1.518(5) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C94 1.519(5) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.524(5) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C96 1.519(5) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 C97 1.524(5) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 C98 1.514(6) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 C99 1.527(6) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
N1 N2 1.342(4) .
N2 N3 1.307(4) .
N3 N4 1.327(4) .
N51 N52 1.327(4) .
N52 N53 1.317(4) .
N53 N54 1.338(4) .
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
N1 C1 C11 C12 -178.6(3) . . . .
N4 C1 C11 C12 0.8(5) . . . .
N1 C1 C11 C16 2.0(5) . . . .
N4 C1 C11 C16 -178.6(3) . . . .
C16 C11 C12 C13 1.8(5) . . . .
C1 C11 C12 C13 -177.5(3) . . . .
C11 C12 C13 C14 0.2(5) . . . .
C12 C13 C14 C15 -2.6(5) . . . .
C12 C13 C14 O1 -179.6(3) . . . .
C13 C14 C15 C16 2.8(5) . . . .
O1 C14 C15 C16 179.8(3) . . . .
C14 C15 C16 C11 -0.7(5) . . . .
C12 C11 C16 C15 -1.5(5) . . . .
C1 C11 C16 C15 177.8(3) . . . .
O2 C2 C21 C26 -16.2(5) . . . .
O1 C2 C21 C26 163.0(3) . . . .
O2 C2 C21 C22 164.4(4) . . . .
O1 C2 C21 C22 -16.4(5) . . . .
C26 C21 C22 C23 -0.2(5) . . . .
C2 C21 C22 C23 179.2(3) . . . .
C21 C22 C23 C24 -1.0(5) . . . .
C22 C23 C24 O3 -179.7(3) . . . .
C22 C23 C24 C25 1.2(4) . . . .
O3 C24 C25 C26 -179.5(3) . . . .
C23 C24 C25 C26 -0.3(4) . . . .
C24 C25 C26 C21 -0.9(5) . . . .
C22 C21 C26 C25 1.1(5) . . . .
C2 C21 C26 C25 -178.3(3) . . . .
N2 C31 C32 C33 -175.7(3) . . . .
C31 C32 C33 C34 -178.9(3) . . . .
C32 C33 C34 C35 -178.1(3) . . . .
C33 C34 C35 C36 -179.9(3) . . . .
C34 C35 C36 C37 -179.2(3) . . . .
C35 C36 C37 C38 179.9(4) . . . .
C36 C37 C38 C39 178.7(4) . . . .
O3 C41 C42 C43 -175.6(3) . . . .
C41 C42 C43 C44 -178.6(3) . . . .
C42 C43 C44 C45 179.8(3) . . . .
C43 C44 C45 C46 179.9(3) . . . .
C44 C45 C46 C47 179.9(3) . . . .
C45 C46 C47 C48 178.8(3) . . . .
C46 C47 C48 C49 179.9(4) . . . .
N51 C51 C61 C62 0.9(5) . . . .
N54 C51 C61 C62 179.0(3) . . . .
N51 C51 C61 C66 -177.1(3) . . . .
N54 C51 C61 C66 1.0(5) . . . .
C66 C61 C62 C63 -0.6(5) . . . .
C51 C61 C62 C63 -178.7(3) . . . .
C61 C62 C63 C64 1.2(5) . . . .
C62 C63 C64 C65 -0.6(5) . . . .
C62 C63 C64 O51 178.5(3) . . . .
C63 C64 C65 C66 -0.6(5) . . . .
O51 C64 C65 C66 -179.7(3) . . . .
C64 C65 C66 C61 1.2(5) . . . .
C62 C61 C66 C65 -0.6(5) . . . .
C51 C61 C66 C65 177.4(3) . . . .
O52 C52 C71 C76 -166.7(3) . . . .
O51 C52 C71 C76 13.5(4) . . . .
O52 C52 C71 C72 14.4(5) . . . .
O51 C52 C71 C72 -165.4(2) . . . .
C76 C71 C72 C73 -1.8(4) . . . .
C52 C71 C72 C73 177.1(3) . . . .
C71 C72 C73 C74 0.2(4) . . . .
C72 C73 C74 O53 -176.2(3) . . . .
C72 C73 C74 C75 2.1(4) . . . .
O53 C74 C75 C76 175.7(2) . . . .
C73 C74 C75 C76 -2.8(4) . . . .
C72 C71 C76 C75 1.1(4) . . . .
C52 C71 C76 C75 -177.7(3) . . . .
C74 C75 C76 C71 1.1(4) . . . .
N52 C81 C82 C83 179.2(3) . . . .
C81 C82 C83 C84 179.0(3) . . . .
C82 C83 C84 C85 178.0(3) . . . .
C83 C84 C85 C86 -179.3(3) . . . .
C84 C85 C86 C87 179.5(3) . . . .
C85 C86 C87 C88 -178.8(4) . . . .
C86 C87 C88 C89 -179.5(4) . . . .
O53 C91 C92 C93 172.0(3) . . . .
C91 C92 C93 C94 -177.1(3) . . . .
C92 C93 C94 C95 175.5(3) . . . .
C93 C94 C95 C96 -178.1(3) . . . .
C94 C95 C96 C97 178.3(3) . . . .
C95 C96 C97 C98 180.0(3) . . . .
C96 C97 C98 C99 -179.4(4) . . . .
N4 C1 N1 N2 0.3(4) . . . .
C11 C1 N1 N2 179.8(3) . . . .
C1 N1 N2 N3 -0.4(4) . . . .
C1 N1 N2 C31 -177.0(3) . . . .
C32 C31 N2 N3 10.4(5) . . . .
C32 C31 N2 N1 -173.3(3) . . . .
N1 N2 N3 N4 0.4(4) . . . .
C31 N2 N3 N4 176.8(3) . . . .
N2 N3 N4 C1 -0.2(4) . . . .
N1 C1 N4 N3 -0.1(4) . . . .
C11 C1 N4 N3 -179.6(3) . . . .
N54 C51 N51 N52 -0.3(4) . . . .
C61 C51 N51 N52 178.0(3) . . . .
C51 N51 N52 N53 0.3(4) . . . .
C51 N51 N52 C81 178.5(3) . . . .
C82 C81 N52 N53 -17.6(5) . . . .
C82 C81 N52 N51 164.4(3) . . . .
N51 N52 N53 N54 -0.2(4) . . . .
C81 N52 N53 N54 -178.3(3) . . . .
N52 N53 N54 C51 0.0(4) . . . .
N51 C51 N54 N53 0.2(4) . . . .
C61 C51 N54 N53 -178.1(3) . . . .
O2 C2 O1 C14 1.4(5) . . . .
C21 C2 O1 C14 -177.9(3) . . . .
C13 C14 O1 C2 -110.7(3) . . . .
C15 C14 O1 C2 72.2(4) . . . .
C23 C24 O3 C41 -3.2(5) . . . .
C25 C24 O3 C41 175.9(3) . . . .
C42 C41 O3 C24 -167.6(3) . . . .
O52 C52 O51 C64 -2.2(4) . . . .
C71 C52 O51 C64 177.6(2) . . . .
C63 C64 O51 C52 110.8(3) . . . .
C65 C64 O51 C52 -70.1(4) . . . .
C75 C74 O53 C91 -171.8(3) . . . .
C73 C74 O53 C91 6.6(4) . . . .
C92 C91 O53 C74 170.5(2) . . . .
