#------------------------------------------------------------------------------
#$Date: 2024-06-28 12:32:51 +0300 (Fri, 28 Jun 2024) $
#$Revision: 292638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/42/7234292.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_7234292
loop_
_publ_author_name
'D. Kaleeswaran'
'Pratap Vishnoi'
'Ramaswamy Murugavel'
_publ_section_title
;
 [3+3] Imine and beta-ketoenamine tethered fluorescent covalent-organic
 frameworks for CO2 uptake and nitroaromatic sensing
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7159
_journal_page_last               7171
_journal_paper_doi               10.1039/C5TC00670H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C45 H33 N3, 0.5(C4 H10 O)'
_chemical_formula_sum            'C47 H38 N3 O0.5'
_chemical_formula_weight         652.80
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.409(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.341(4)
_cell_length_b                   30.358(14)
_cell_length_c                   16.214(9)
_cell_measurement_reflns_used    2241
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      6.7
_cell_volume                     3583(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54190
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15608
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         6.75
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.8934
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00068(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         9326
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0710
_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)+(0.0694P)²+0.4318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                6901
_reflns_number_total             9326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7159.cif
_cod_data_source_block           TAPB-Benz
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' 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.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C94 H76 N6 O'
_cod_original_formula_weight         1305.61
_cod_original_formula_moiety         '2(C45 H33 N3), C4 H10 O'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7234292
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 -0.4295(7) 0.58927(19) 1.0310(3) 0.0279(13) Uani 1 1 d . . .
C2 C -0.3562(7) 0.58727(19) 1.1140(3) 0.0297(13) Uani 1 1 d . . .
H2 H -0.3265 0.5593 1.1386 0.036 Uiso 1 1 calc R . .
C3 C -0.3250(7) 0.62466(18) 1.1621(3) 0.0249(12) Uani 1 1 d . . .
C4 C -0.3608(8) 0.6655(2) 1.1251(3) 0.0321(14) Uani 1 1 d . . .
H4 H -0.3323 0.6914 1.1570 0.039 Uiso 1 1 calc R . .
C5 C -0.4373(7) 0.66953(19) 1.0423(3) 0.0295(13) Uani 1 1 d . . .
C6 C -0.4754(7) 0.63059(19) 0.9961(4) 0.0304(13) Uani 1 1 d . . .
H6 H -0.5333 0.6324 0.9403 0.037 Uiso 1 1 calc R . .
C7 C -0.4524(7) 0.55003(18) 0.9763(3) 0.0286(13) Uani 1 1 d . . .
C8 C -0.4328(8) 0.55316(19) 0.8927(3) 0.0319(13) Uani 1 1 d . . .
H8 H -0.4070 0.5811 0.8703 0.038 Uiso 1 1 calc R . .
C9 C -0.4498(8) 0.5171(2) 0.8413(3) 0.0329(14) Uani 1 1 d . . .
H9 H -0.4330 0.5201 0.7844 0.039 Uiso 1 1 calc R . .
C10 C -0.4916(7) 0.47611(19) 0.8721(4) 0.0311(13) Uani 1 1 d . . .
C11 C -0.5083(8) 0.4720(2) 0.9564(3) 0.0347(14) Uani 1 1 d . . .
H11 H -0.5325 0.4440 0.9788 0.042 Uiso 1 1 calc R . .
C12 C -0.4899(7) 0.50858(19) 1.0074(3) 0.0315(13) Uani 1 1 d . . .
H12 H -0.5031 0.5055 1.0647 0.038 Uiso 1 1 calc R . .
C13 C -0.2402(7) 0.62251(18) 1.2517(3) 0.0261(12) Uani 1 1 d . . .
C14 C -0.1184(8) 0.58973(19) 1.2799(3) 0.0316(13) Uani 1 1 d . . .
H14 H -0.0933 0.5669 1.2429 0.038 Uiso 1 1 calc R . .
C15 C -0.0310(8) 0.58929(19) 1.3614(3) 0.0303(13) Uani 1 1 d . . .
H15 H 0.0491 0.5657 1.3801 0.036 Uiso 1 1 calc R . .
C16 C -0.0609(8) 0.6232(2) 1.4149(3) 0.0332(14) Uani 1 1 d . . .
C17 C -0.1933(8) 0.65435(19) 1.3900(3) 0.0317(13) Uani 1 1 d . . .
H17 H -0.2247 0.6758 1.4285 0.038 Uiso 1 1 calc R . .
C18 C -0.2810(7) 0.65449(18) 1.3089(3) 0.0284(13) Uani 1 1 d . . .
H18 H -0.3697 0.6765 1.2919 0.034 Uiso 1 1 calc R . .
C19 C -0.4742(8) 0.71244(19) 1.0016(3) 0.0294(13) Uani 1 1 d . . .
C20 C -0.5290(8) 0.74946(17) 1.0440(4) 0.0377(13) Uani 1 1 d . . .
H20 H -0.5435 0.7471 1.1012 0.045 Uiso 1 1 calc R . .
C21 C -0.5619(7) 0.78913(18) 1.0039(3) 0.0372(13) Uani 1 1 d . . .
H21 H -0.5998 0.8136 1.0340 0.045 Uiso 1 1 calc R . .
C22 C -0.5412(8) 0.7943(2) 0.9208(4) 0.0349(14) Uani 1 1 d . . .
C23 C -0.4877(9) 0.75811(18) 0.8783(3) 0.0434(15) Uani 1 1 d . . .
H23 H -0.4770 0.7607 0.8207 0.052 Uiso 1 1 calc R . .
C24 C -0.4497(8) 0.71837(18) 0.9178(3) 0.0389(13) Uani 1 1 d . . .
H24 H -0.4060 0.6945 0.8878 0.047 Uiso 1 1 calc R . .
C25 C -0.5894(7) 0.40610(18) 0.8252(3) 0.0322(12) Uani 1 1 d . . .
H25 H -0.6607 0.4051 0.8701 0.039 Uiso 1 1 calc R . .
C26 C -0.5909(7) 0.36806(19) 0.7695(4) 0.0318(13) Uani 1 1 d . . .
C27 C -0.5067(9) 0.3697(2) 0.6974(4) 0.0482(16) Uani 1 1 d . . .
H27 H -0.4463 0.3959 0.6837 0.058 Uiso 1 1 calc R . .
C28 C -0.5107(10) 0.3330(2) 0.6451(4) 0.0553(18) Uani 1 1 d . . .
H28 H -0.4561 0.3344 0.5951 0.066 Uiso 1 1 calc R . .
C29 C -0.5953(9) 0.2946(2) 0.6670(4) 0.0530(18) Uani 1 1 d . . .
H29 H -0.5968 0.2694 0.6320 0.064 Uiso 1 1 calc R . .
C30 C -0.6765(8) 0.2925(2) 0.7384(4) 0.0431(15) Uani 1 1 d . . .
H30 H -0.7358 0.2662 0.7524 0.052 Uiso 1 1 calc R . .
C31 C -0.6713(8) 0.32911(19) 0.7900(3) 0.0393(13) Uani 1 1 d . . .
H31 H -0.7242 0.3273 0.8404 0.047 Uiso 1 1 calc R . .
C32 C 0.2084(8) 0.62029(18) 1.5039(3) 0.0332(13) Uani 1 1 d . . .
H32 H 0.2595 0.6088 1.4575 0.040 Uiso 1 1 calc R . .
C33 C 0.3317(8) 0.6279(2) 1.5816(4) 0.0364(14) Uani 1 1 d . . .
C34 C 0.2660(10) 0.6458(2) 1.6517(4) 0.0444(16) Uani 1 1 d . . .
H34 H 0.1392 0.6520 1.6517 0.053 Uiso 1 1 calc R . .
C35 C 0.3915(9) 0.6542(3) 1.7207(4) 0.0486(18) Uani 1 1 d . . .
H35 H 0.3491 0.6663 1.7687 0.058 Uiso 1 1 calc R . .
C36 C 0.5776(10) 0.6455(2) 1.7225(4) 0.0512(19) Uani 1 1 d . . .
H36 H 0.6608 0.6516 1.7711 0.061 Uiso 1 1 calc R . .
C37 C 0.6412(9) 0.6277(2) 1.6518(4) 0.0500(17) Uani 1 1 d . . .
H37 H 0.7678 0.6213 1.6519 0.060 Uiso 1 1 calc R . .
C38 C 0.5173(9) 0.6197(2) 1.5820(4) 0.0428(16) Uani 1 1 d . . .
H38 H 0.5601 0.6083 1.5334 0.051 Uiso 1 1 calc R . .
C39 C -0.5840(10) 0.8435(2) 0.8108(5) 0.0535(19) Uani 1 1 d . . .
H39 H -0.5534 0.8201 0.7763 0.064 Uiso 1 1 calc R . .
C40 C -0.6355(9) 0.8867(2) 0.7724(5) 0.0481(18) Uani 1 1 d . . .
C41 C -0.6819(9) 0.9217(2) 0.8220(5) 0.0525(19) Uani 1 1 d . . .
H41 H -0.6731 0.9181 0.8806 0.063 Uiso 1 1 calc R . .
C42 C -0.7399(9) 0.9611(2) 0.7866(5) 0.060(2) Uani 1 1 d . . .
H42 H -0.7702 0.9848 0.8205 0.072 Uiso 1 1 calc R . .
C43 C -0.7540(10) 0.9660(3) 0.7016(6) 0.064(2) Uani 1 1 d . . .
H43 H -0.7979 0.9929 0.6768 0.077 Uiso 1 1 calc R . .
C44 C -0.7054(11) 0.9325(3) 0.6527(6) 0.074(3) Uani 1 1 d . . .
H44 H -0.7094 0.9369 0.5945 0.088 Uiso 1 1 calc R . .
C45 C -0.6497(12) 0.8918(3) 0.6876(5) 0.068(2) Uani 1 1 d . . .
H45 H -0.6220 0.8681 0.6532 0.082 Uiso 1 1 calc R . .
C46 C -0.9167(7) 0.46354(18) 1.0464(3) 0.0272(12) Uani 1 1 d . . .
C47 C -0.8449(7) 0.46746(18) 1.1292(3) 0.0270(12) Uani 1 1 d . . .
H47 H -0.8182 0.4415 1.1612 0.032 Uiso 1 1 calc R . .
C48 C -0.8105(7) 0.50834(18) 1.1670(3) 0.0264(12) Uani 1 1 d . . .
C49 C -0.8484(7) 0.54644(19) 1.1179(3) 0.0286(13) Uani 1 1 d . . .
H49 H -0.8266 0.5747 1.1425 0.034 Uiso 1 1 calc R . .
C50 C -0.9180(7) 0.54332(18) 1.0329(3) 0.0267(13) Uani 1 1 d . . .
C51 C -0.9558(7) 0.50182(18) 1.0004(3) 0.0262(12) Uani 1 1 d . . .
H51 H -1.0110 0.4993 0.9443 0.031 Uiso 1 1 calc R . .
C52 C -0.9514(7) 0.41934(18) 1.0064(3) 0.0265(12) Uani 1 1 d . . .
C53 C -1.0890(8) 0.41398(17) 0.9400(3) 0.0337(12) Uani 1 1 d . . .
H53 H -1.1615 0.4386 0.9199 0.040 Uiso 1 1 calc R . .
C54 C -1.1220(7) 0.37309(18) 0.9025(3) 0.0342(12) Uani 1 1 d . . .
H54 H -1.2163 0.3702 0.8568 0.041 Uiso 1 1 calc R . .
C55 C -1.0199(8) 0.33670(19) 0.9306(3) 0.0323(14) Uani 1 1 d . . .
C56 C -0.8817(7) 0.34198(17) 0.9969(3) 0.0318(12) Uani 1 1 d . . .
H56 H -0.8103 0.3172 1.0170 0.038 Uiso 1 1 calc R . .
C57 C -0.8458(8) 0.38305(17) 1.0344(3) 0.0342(12) Uani 1 1 d . . .
H57 H -0.7492 0.3862 1.0790 0.041 Uiso 1 1 calc R . .
C58 C -0.7321(8) 0.51218(19) 1.2553(3) 0.0284(13) Uani 1 1 d . . .
C59 C -0.7734(8) 0.4810(2) 1.3132(3) 0.0320(13) Uani 1 1 d . . .
H59 H -0.8605 0.4585 1.2963 0.038 Uiso 1 1 calc R . .
C60 C -0.6896(8) 0.4820(2) 1.3954(4) 0.0345(14) Uani 1 1 d . . .
H60 H -0.7223 0.4610 1.4342 0.041 Uiso 1 1 calc R . .
C61 C -0.5603(7) 0.51345(18) 1.4199(3) 0.0254(12) Uani 1 1 d . . .
C62 C -0.5219(7) 0.54639(19) 1.3648(3) 0.0315(13) Uani 1 1 d . . .
H62 H -0.4355 0.5689 1.3823 0.038 Uiso 1 1 calc R . .
C63 C -0.6118(7) 0.54598(18) 1.2837(3) 0.0280(12) Uani 1 1 d . . .
H63 H -0.5906 0.5693 1.2470 0.034 Uiso 1 1 calc R . .
C64 C -0.9430(7) 0.58290(19) 0.9805(3) 0.0289(13) Uani 1 1 d . . .
C65 C -0.9904(8) 0.62394(19) 1.0091(3) 0.0291(13) Uani 1 1 d . . .
H65 H -1.0076 0.6270 1.0659 0.035 Uiso 1 1 calc R . .
C66 C -1.0136(8) 0.66062(19) 0.9580(3) 0.0309(13) Uani 1 1 d . . .
H66 H -1.0456 0.6883 0.9796 0.037 Uiso 1 1 calc R . .
C67 C -0.9890(8) 0.65641(19) 0.8736(3) 0.0325(14) Uani 1 1 d . . .
C68 C -0.9482(8) 0.61580(18) 0.8434(4) 0.0335(14) Uani 1 1 d . . .
H68 H -0.9393 0.6125 0.7858 0.040 Uiso 1 1 calc R . .
C69 C -0.9201(8) 0.57981(19) 0.8950(3) 0.0306(13) Uani 1 1 d . . .
H69 H -0.8848 0.5525 0.8732 0.037 Uiso 1 1 calc R . .
C70 C -1.0937(8) 0.2902(2) 0.8177(4) 0.0388(15) Uani 1 1 d . . .
H70 H -1.0942 0.3155 0.7834 0.047 Uiso 1 1 calc R . .
C71 C -1.1402(8) 0.24755(19) 0.7791(4) 0.0350(14) Uani 1 1 d . . .
C72 C -1.1652(9) 0.2445(2) 0.6925(4) 0.0458(17) Uani 1 1 d . . .
H72 H -1.1436 0.2696 0.6600 0.055 Uiso 1 1 calc R . .
C73 C -1.2207(9) 0.2056(2) 0.6538(4) 0.0431(16) Uani 1 1 d . . .
H73 H -1.2401 0.2040 0.5948 0.052 Uiso 1 1 calc R . .
C74 C -1.2484(8) 0.1685(2) 0.7013(4) 0.0418(16) Uani 1 1 d . . .
H74 H -1.2852 0.1414 0.6753 0.050 Uiso 1 1 calc R . .
C75 C -1.2213(9) 0.1720(2) 0.7872(4) 0.0421(15) Uani 1 1 d . . .
H75 H -1.2420 0.1469 0.8200 0.050 Uiso 1 1 calc R . .
C76 C -1.1652(8) 0.2107(2) 0.8259(4) 0.0378(15) Uani 1 1 d . . .
H76 H -1.1435 0.2121 0.8849 0.045 Uiso 1 1 calc R . .
C77 C -0.2876(9) 0.5165(2) 1.5107(4) 0.0353(14) Uani 1 1 d . . .
H77 H -0.2356 0.5290 1.4654 0.042 Uiso 1 1 calc R . .
C78 C -0.1670(8) 0.50834(19) 1.5879(3) 0.0321(13) Uani 1 1 d . . .
C79 C -0.2291(8) 0.4884(2) 1.6547(3) 0.0359(15) Uani 1 1 d . . .
H79 H -0.3556 0.4813 1.6527 0.043 Uiso 1 1 calc R . .
C80 C -0.1088(9) 0.4785(2) 1.7254(4) 0.0443(16) Uani 1 1 d . . .
H80 H -0.1517 0.4638 1.7708 0.053 Uiso 1 1 calc R . .
C81 C 0.0731(9) 0.4901(2) 1.7292(4) 0.0466(17) Uani 1 1 d . . .
H81 H 0.1542 0.4844 1.7786 0.056 Uiso 1 1 calc R . .
C82 C 0.1391(10) 0.5097(3) 1.6633(4) 0.0561(19) Uani 1 1 d . . .
H82 H 0.2656 0.5170 1.6661 0.067 Uiso 1 1 calc R . .
C83 C 0.0182(10) 0.5189(2) 1.5922(4) 0.0528(19) Uani 1 1 d . . .
H83 H 0.0627 0.5325 1.5459 0.063 Uiso 1 1 calc R . .
C84 C -0.9974(8) 0.73103(19) 0.8376(4) 0.0363(13) Uani 1 1 d . . .
H84 H -0.9369 0.7375 0.8916 0.044 Uiso 1 1 calc R . .
C85 C -1.0555(9) 0.7674(2) 0.7790(4) 0.0413(15) Uani 1 1 d . . .
C86 C -1.0243(8) 0.81077(19) 0.8045(4) 0.0455(15) Uani 1 1 d . . .
H86 H -0.9625 0.8167 0.8586 0.055 Uiso 1 1 calc R . .
C87 C -1.0818(9) 0.8451(2) 0.7526(4) 0.0490(16) Uani 1 1 d . . .
H87 H -1.0606 0.8745 0.7711 0.059 Uiso 1 1 calc R . .
C88 C -1.1676(13) 0.8374(3) 0.6761(5) 0.076(3) Uani 1 1 d . . .
H88 H -1.2042 0.8613 0.6399 0.091 Uiso 1 1 calc R . .
C89 C -1.2027(15) 0.7948(3) 0.6500(5) 0.095(3) Uani 1 1 d . . .
H89 H -1.2669 0.7898 0.5962 0.114 Uiso 1 1 calc R . .
C90 C -1.1470(13) 0.7593(2) 0.7001(4) 0.074(2) Uani 1 1 d . . .
H90 H -1.1706 0.7300 0.6810 0.089 Uiso 1 1 calc R . .
C91 C -0.6652(18) 0.7600(3) 1.5612(8) 0.122(4) Uani 1 1 d . . .
H91A H -0.6844 0.7410 1.6082 0.183 Uiso 1 1 calc R . .
H91B H -0.5498 0.7762 1.5745 0.183 Uiso 1 1 calc R . .
H91C H -0.6591 0.7419 1.5116 0.183 Uiso 1 1 calc R . .
C92 C -0.800(2) 0.7874(6) 1.5473(9) 0.160(5) Uani 1 1 d U . .
H92A H -0.8053 0.8030 1.6006 0.192 Uiso 1 1 calc R . .
H92B H -0.9122 0.7693 1.5373 0.192 Uiso 1 1 calc R . .
C93 C -0.938(2) 0.8498(6) 1.4733(9) 0.166(5) Uani 1 1 d U . .
H93A H -0.9227 0.8686 1.5236 0.200 Uiso 1 1 calc R . .
H93B H -1.0583 0.8350 1.4723 0.200 Uiso 1 1 calc R . .
C94 C -0.9567(15) 0.8784(3) 1.4066(5) 0.098(3) Uani 1 1 d . . .
H94A H -1.0685 0.8960 1.4072 0.147 Uiso 1 1 calc R . .
H94B H -0.9652 0.8616 1.3547 0.147 Uiso 1 1 calc R . .
H94C H -0.8498 0.8980 1.4104 0.147 Uiso 1 1 calc R . .
N1 N -0.4959(6) 0.44031(15) 0.8152(3) 0.0316(11) Uani 1 1 d . . .
N2 N 0.0353(6) 0.62834(17) 1.4957(3) 0.0329(11) Uani 1 1 d . . .
N3 N -0.5793(7) 0.83688(17) 0.8860(3) 0.0427(13) Uani 1 1 d . . .
N4 N -1.0516(6) 0.29451(16) 0.8975(3) 0.0335(11) Uani 1 1 d . . .
N5 N -0.4589(6) 0.50788(16) 1.5007(3) 0.0329(11) Uani 1 1 d . . .
N6 N -1.0280(7) 0.69136(16) 0.8160(3) 0.0367(12) Uani 1 1 d . . .
O1 O -0.8184(8) 0.81978(18) 1.4864(3) 0.0784(16) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2 C1 C6 118.4(5) . .
C2 C1 C7 123.1(5) . .
C6 C1 C7 118.4(5) . .
C3 C2 C1 121.9(5) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
C2 C3 C4 118.8(5) . .
C2 C3 C13 121.8(5) . .
C4 C3 C13 119.2(5) . .
C5 C4 C3 121.7(5) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C4 C5 C6 117.9(5) . .
C4 C5 C19 122.6(5) . .
C6 C5 C19 119.5(5) . .
C1 C6 C5 121.1(5) . .
C1 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C8 C7 C12 117.7(5) . .
C8 C7 C1 120.8(5) . .
C12 C7 C1 121.4(5) . .
C9 C8 C7 121.8(5) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C8 C9 C10 120.1(5) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C9 C10 C11 119.0(5) . .
C9 C10 N1 115.9(5) . .
C11 C10 N1 124.8(5) . .
C12 C11 C10 120.1(6) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C7 121.1(5) . .
C11 C12 H12 119.4 . .
C7 C12 H12 119.4 . .
C14 C13 C18 117.9(5) . .
C14 C13 C3 121.4(5) . .
C18 C13 C3 120.7(5) . .
C13 C14 C15 121.5(5) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 119.9(5) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C17 119.3(5) . .
C15 C16 N2 124.2(5) . .
C17 C16 N2 116.4(5) . .
C18 C17 C16 120.2(5) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C13 120.8(5) . .
C17 C18 H18 119.6 . .
C13 C18 H18 119.6 . .
C20 C19 C24 116.8(5) . .
C20 C19 C5 122.6(5) . .
C24 C19 C5 120.6(5) . .
C21 C20 C19 121.0(5) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 121.6(5) . .
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
C23 C22 C21 118.0(5) . .
C23 C22 N3 125.4(6) . .
C21 C22 N3 116.6(5) . .
C22 C23 C24 121.2(5) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 C19 121.2(5) . .
C23 C24 H24 119.4 . .
C19 C24 H24 119.4 . .
N1 C25 C26 122.0(5) . .
N1 C25 H25 119.0 . .
C26 C25 H25 119.0 . .
C31 C26 C27 118.9(5) . .
C31 C26 C25 119.8(5) . .
C27 C26 C25 121.3(5) . .
C26 C27 C28 120.3(6) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 C27 119.3(5) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C30 C29 C28 120.8(6) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C31 119.4(6) . .
C29 C30 H30 120.3 . .
C31 C30 H30 120.3 . .
C26 C31 C30 121.3(5) . .
C26 C31 H31 119.3 . .
C30 C31 H31 119.3 . .
N2 C32 C33 123.4(5) . .
N2 C32 H32 118.3 . .
C33 C32 H32 118.3 . .
C38 C33 C34 120.5(6) . .
C38 C33 C32 118.2(6) . .
C34 C33 C32 121.2(6) . .
C35 C34 C33 117.8(7) . .
C35 C34 H34 121.1 . .
C33 C34 H34 121.1 . .
C34 C35 C36 122.4(6) . .
C34 C35 H35 118.8 . .
C36 C35 H35 118.8 . .
C35 C36 C37 119.1(6) . .
C35 C36 H36 120.5 . .
C37 C36 H36 120.5 . .
C38 C37 C36 119.1(6) . .
C38 C37 H37 120.5 . .
C36 C37 H37 120.5 . .
C37 C38 C33 121.2(6) . .
C37 C38 H38 119.4 . .
C33 C38 H38 119.4 . .
N3 C39 C40 122.3(7) . .
N3 C39 H39 118.8 . .
C40 C39 H39 118.8 . .
C45 C40 C41 119.6(6) . .
C45 C40 C39 120.3(7) . .
C41 C40 C39 119.9(7) . .
C42 C41 C40 120.5(7) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C41 C42 C43 119.5(8) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C44 C43 C42 120.6(7) . .
C44 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C43 C44 C45 120.5(8) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
C40 C45 C44 119.1(8) . .
C40 C45 H45 120.4 . .
C44 C45 H45 120.4 . .
C51 C46 C47 118.4(5) . .
C51 C46 C52 120.4(5) . .
C47 C46 C52 121.3(5) . .
C48 C47 C46 121.9(5) . .
C48 C47 H47 119.0 . .
C46 C47 H47 119.0 . .
C47 C48 C49 118.1(5) . .
C47 C48 C58 121.5(5) . .
C49 C48 C58 120.4(5) . .
C50 C49 C48 121.1(5) . .
C50 C49 H49 119.4 . .
C48 C49 H49 119.4 . .
C51 C50 C49 117.7(5) . .
C51 C50 C64 121.5(5) . .
C49 C50 C64 120.8(5) . .
C50 C51 C46 122.8(5) . .
C50 C51 H51 118.6 . .
C46 C51 H51 118.6 . .
C53 C52 C57 118.7(5) . .
C53 C52 C46 120.5(5) . .
C57 C52 C46 120.8(5) . .
C52 C53 C54 120.8(5) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C55 C54 C53 120.9(5) . .
C55 C54 H54 119.5 . .
C53 C54 H54 119.5 . .
C54 C55 C56 118.4(5) . .
C54 C55 N4 123.4(5) . .
C56 C55 N4 118.2(5) . .
C55 C56 C57 121.2(5) . .
C55 C56 H56 119.4 . .
C57 C56 H56 119.4 . .
C52 C57 C56 120.0(5) . .
C52 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C59 C58 C63 117.5(5) . .
C59 C58 C48 120.5(5) . .
C63 C58 C48 122.0(5) . .
C60 C59 C58 121.4(5) . .
C60 C59 H59 119.3 . .
C58 C59 H59 119.3 . .
C61 C60 C59 119.9(5) . .
C61 C60 H60 120.1 . .
C59 C60 H60 120.1 . .
C60 C61 C62 120.2(5) . .
C60 C61 N5 116.3(5) . .
C62 C61 N5 123.2(5) . .
C63 C62 C61 119.3(5) . .
C63 C62 H62 120.4 . .
C61 C62 H62 120.4 . .
C62 C63 C58 121.4(5) . .
C62 C63 H63 119.3 . .
C58 C63 H63 119.3 . .
C65 C64 C69 116.8(5) . .
C65 C64 C50 124.0(5) . .
C69 C64 C50 119.2(5) . .
C66 C65 C64 122.6(5) . .
C66 C65 H65 118.7 . .
C64 C65 H65 118.7 . .
C65 C66 C67 119.1(5) . .
C65 C66 H66 120.4 . .
C67 C66 H66 120.4 . .
C68 C67 C66 119.3(5) . .
C68 C67 N6 118.1(5) . .
C66 C67 N6 122.1(5) . .
C67 C68 C69 121.2(5) . .
C67 C68 H68 119.4 . .
C69 C68 H68 119.4 . .
C68 C69 C64 120.9(5) . .
C68 C69 H69 119.5 . .
C64 C69 H69 119.5 . .
N4 C70 C71 122.0(5) . .
N4 C70 H70 119.0 . .
C71 C70 H70 119.0 . .
C76 C71 C72 119.4(5) . .
C76 C71 C70 121.7(6) . .
C72 C71 C70 118.8(5) . .
C73 C72 C71 120.5(6) . .
C73 C72 H72 119.7 . .
C71 C72 H72 119.7 . .
C72 C73 C74 119.8(6) . .
C72 C73 H73 120.1 . .
C74 C73 H73 120.1 . .
C75 C74 C73 118.9(6) . .
C75 C74 H74 120.5 . .
C73 C74 H74 120.5 . .
C74 C75 C76 121.4(6) . .
C74 C75 H75 119.3 . .
C76 C75 H75 119.3 . .
C71 C76 C75 119.9(6) . .
C71 C76 H76 120.1 . .
C75 C76 H76 120.1 . .
N5 C77 C78 123.7(6) . .
N5 C77 H77 118.2 . .
C78 C77 H77 118.2 . .
C79 C78 C83 119.0(5) . .
C79 C78 C77 121.8(6) . .
C83 C78 C77 119.1(6) . .
C78 C79 C80 120.6(6) . .
C78 C79 H79 119.7 . .
C80 C79 H79 119.7 . .
C81 C80 C79 119.6(6) . .
C81 C80 H80 120.2 . .
C79 C80 H80 120.2 . .
C82 C81 C80 121.2(6) . .
C82 C81 H81 119.4 . .
C80 C81 H81 119.4 . .
C81 C82 C83 118.9(7) . .
C81 C82 H82 120.5 . .
C83 C82 H82 120.5 . .
C82 C83 C78 120.8(6) . .
C82 C83 H83 119.6 . .
C78 C83 H83 119.6 . .
N6 C84 C85 120.3(5) . .
N6 C84 H84 119.8 . .
C85 C84 H84 119.8 . .
C86 C85 C90 119.0(6) . .
C86 C85 C84 119.4(6) . .
C90 C85 C84 121.5(6) . .
C87 C86 C85 120.7(6) . .
C87 C86 H86 119.7 . .
C85 C86 H86 119.7 . .
C88 C87 C86 120.5(7) . .
C88 C87 H87 119.7 . .
C86 C87 H87 119.7 . .
C87 C88 C89 119.8(6) . .
C87 C88 H88 120.1 . .
C89 C88 H88 120.1 . .
C90 C89 C88 121.6(7) . .
C90 C89 H89 119.2 . .
C88 C89 H89 119.2 . .
C89 C90 C85 118.3(7) . .
C89 C90 H90 120.8 . .
C85 C90 H90 120.8 . .
C92 C91 H91A 109.5 . .
C92 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C92 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C91 C92 O1 125.9(13) . .
C91 C92 H92A 105.8 . .
O1 C92 H92A 105.8 . .
C91 C92 H92B 105.8 . .
O1 C92 H92B 105.8 . .
H92A C92 H92B 106.2 . .
O1 C93 C94 125.7(12) . .
O1 C93 H93A 105.9 . .
C94 C93 H93A 105.9 . .
O1 C93 H93B 105.9 . .
C94 C93 H93B 105.9 . .
H93A C93 H93B 106.2 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C25 N1 C10 120.7(5) . .
C32 N2 C16 116.4(5) . .
C39 N3 C22 121.3(6) . .
C70 N4 C55 118.9(5) . .
C77 N5 C61 118.8(5) . .
C84 N6 C67 121.1(5) . .
C93 O1 C92 129.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.385(7) .
C1 C6 1.399(8) .
C1 C7 1.481(8) .
C2 C3 1.379(8) .
C2 H2 0.9500 .
C3 C4 1.388(8) .
C3 C13 1.507(7) .
C4 C5 1.391(8) .
C4 H4 0.9500 .
C5 C6 1.409(8) .
C5 C19 1.470(8) .
C6 H6 0.9500 .
C7 C8 1.385(8) .
C7 C12 1.396(8) .
C8 C9 1.373(8) .
C8 H8 0.9500 .
C9 C10 1.390(8) .
C9 H9 0.9500 .
C10 C11 1.393(8) .
C10 N1 1.424(7) .
C11 C12 1.381(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.376(8) .
C13 C18 1.401(8) .
C14 C15 1.392(8) .
C14 H14 0.9500 .
C15 C16 1.383(8) .
C15 H15 0.9500 .
C16 C17 1.379(9) .
C16 N2 1.414(7) .
C17 C18 1.389(8) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.402(8) .
C19 C24 1.406(8) .
C20 C21 1.375(8) .
C20 H20 0.9500 .
C21 C22 1.385(8) .
C21 H21 0.9500 .
C22 C23 1.381(8) .
C22 N3 1.423(8) .
C23 C24 1.377(8) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 N1 1.267(7) .
C25 C26 1.464(8) .
C25 H25 0.9500 .
C26 C31 1.381(8) .
C26 C27 1.392(8) .
C27 C28 1.398(8) .
C27 H27 0.9500 .
C28 C29 1.391(9) .
C28 H28 0.9500 .
C29 C30 1.370(9) .
C29 H29 0.9500 .
C30 C31 1.390(8) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 N2 1.284(7) .
C32 C33 1.471(8) .
C32 H32 0.9500 .
C33 C38 1.385(9) .
C33 C34 1.400(9) .
C34 C35 1.378(9) .
C34 H34 0.9500 .
C35 C36 1.388(10) .
C35 H35 0.9500 .
C36 C37 1.401(9) .
C36 H36 0.9500 .
C37 C38 1.378(9) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 N3 1.232(8) .
C39 C40 1.478(9) .
C39 H39 0.9500 .
C40 C45 1.375(11) .
C40 C41 1.402(10) .
C41 C42 1.369(10) .
C41 H41 0.9500 .
C42 C43 1.377(11) .
C42 H42 0.9500 .
C43 C44 1.365(12) .
C43 H43 0.9500 .
C44 C45 1.396(10) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C51 1.390(8) .
C46 C47 1.383(7) .
C46 C52 1.497(8) .
C47 C48 1.393(8) .
C47 H47 0.9500 .
C48 C49 1.411(8) .
C48 C58 1.478(7) .
C49 C50 1.410(7) .
C49 H49 0.9500 .
C50 C51 1.380(8) .
C50 C64 1.469(8) .
C51 H51 0.9500 .
C52 C53 1.388(8) .
C52 C57 1.389(8) .
C53 C54 1.390(7) .
C53 H53 0.9500 .
C54 C55 1.379(8) .
C54 H54 0.9500 .
C55 C56 1.389(8) .
C55 N4 1.397(7) .
C56 C57 1.398(7) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C59 1.394(8) .
C58 C63 1.393(8) .
C59 C60 1.393(8) .
C59 H59 0.9500 .
C60 C61 1.369(8) .
C60 H60 0.9500 .
C61 C62 1.394(8) .
C61 N5 1.430(7) .
C62 C63 1.393(8) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C65 1.389(8) .
C64 C69 1.421(8) .
C65 C66 1.385(8) .
C65 H65 0.9500 .
C66 C67 1.409(8) .
C66 H66 0.9500 .
C67 C68 1.374(8) .
C67 N6 1.418(7) .
C68 C69 1.376(8) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 N4 1.298(7) .
C70 C71 1.458(8) .
C70 H70 0.9500 .
C71 C76 1.377(9) .
C71 C72 1.396(9) .
C72 C73 1.376(9) .
C72 H72 0.9500 .
C73 C74 1.393(9) .
C73 H73 0.9500 .
C74 C75 1.385(9) .
C74 H74 0.9500 .
C75 C76 1.371(9) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 N5 1.274(8) .
C77 C78 1.458(8) .
C77 H77 0.9500 .
C78 C79 1.370(8) .
C78 C83 1.390(9) .
C79 C80 1.386(8) .
C79 H79 0.9500 .
C80 C81 1.375(9) .
C80 H80 0.9500 .
C81 C82 1.365(10) .
C81 H81 0.9500 .
C82 C83 1.390(9) .
C82 H82 0.9500 .
C83 H83 0.9500 .
C84 N6 1.266(7) .
C84 C85 1.484(8) .
C84 H84 0.9500 .
C85 C86 1.390(9) .
C85 C90 1.388(9) .
C86 C87 1.371(9) .
C86 H86 0.9500 .
C87 C88 1.337(10) .
C87 H87 0.9500 .
C88 C89 1.374(11) .
C88 H88 0.9500 .
C89 C90 1.380(10) .
C89 H89 0.9500 .
C90 H90 0.9500 .
C91 C92 1.289(15) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 O1 1.387(14) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 O1 1.264(13) .
C93 C94 1.380(14) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -1.1(8) . . . .
C7 C1 C2 C3 175.6(5) . . . .
C1 C2 C3 C4 -2.9(8) . . . .
C1 C2 C3 C13 -178.2(5) . . . .
C2 C3 C4 C5 3.9(8) . . . .
C13 C3 C4 C5 179.4(5) . . . .
C3 C4 C5 C6 -1.0(8) . . . .
C3 C4 C5 C19 -179.2(5) . . . .
C2 C1 C6 C5 4.1(8) . . . .
C7 C1 C6 C5 -172.7(5) . . . .
C4 C5 C6 C1 -3.1(8) . . . .
C19 C5 C6 C1 175.2(5) . . . .
C2 C1 C7 C8 -146.3(5) . . . .
C6 C1 C7 C8 30.3(8) . . . .
C2 C1 C7 C12 32.3(8) . . . .
C6 C1 C7 C12 -151.1(5) . . . .
C12 C7 C8 C9 0.1(8) . . . .
C1 C7 C8 C9 178.7(5) . . . .
C7 C8 C9 C10 1.4(9) . . . .
C8 C9 C10 C11 -2.6(8) . . . .
C8 C9 C10 N1 -176.5(5) . . . .
C9 C10 C11 C12 2.3(8) . . . .
N1 C10 C11 C12 175.6(5) . . . .
C10 C11 C12 C7 -0.7(8) . . . .
C8 C7 C12 C11 -0.5(8) . . . .
C1 C7 C12 C11 -179.0(5) . . . .
C2 C3 C13 C14 29.8(8) . . . .
C4 C3 C13 C14 -145.5(6) . . . .
C2 C3 C13 C18 -151.3(5) . . . .
C4 C3 C13 C18 33.4(8) . . . .
C18 C13 C14 C15 -3.1(8) . . . .
C3 C13 C14 C15 175.8(5) . . . .
C13 C14 C15 C16 -2.4(9) . . . .
C14 C15 C16 C17 7.5(9) . . . .
C14 C15 C16 N2 -173.0(5) . . . .
C15 C16 C17 C18 -7.2(9) . . . .
N2 C16 C17 C18 173.3(5) . . . .
C16 C17 C18 C13 1.6(8) . . . .
C14 C13 C18 C17 3.5(8) . . . .
C3 C13 C18 C17 -175.5(5) . . . .
C4 C5 C19 C20 -34.3(8) . . . .
C6 C5 C19 C20 147.5(6) . . . .
C4 C5 C19 C24 143.5(6) . . . .
C6 C5 C19 C24 -34.7(8) . . . .
C24 C19 C20 C21 1.9(8) . . . .
C5 C19 C20 C21 179.8(5) . . . .
C19 C20 C21 C22 -0.5(9) . . . .
C20 C21 C22 C23 0.6(8) . . . .
C20 C21 C22 N3 179.9(5) . . . .
C21 C22 C23 C24 -2.2(9) . . . .
N3 C22 C23 C24 178.5(6) . . . .
C22 C23 C24 C19 3.8(9) . . . .
C20 C19 C24 C23 -3.5(9) . . . .
C5 C19 C24 C23 178.5(6) . . . .
N1 C25 C26 C31 170.0(5) . . . .
N1 C25 C26 C27 -7.6(9) . . . .
C31 C26 C27 C28 2.6(10) . . . .
C25 C26 C27 C28 -179.7(6) . . . .
C26 C27 C28 C29 -1.7(11) . . . .
C27 C28 C29 C30 0.9(11) . . . .
C28 C29 C30 C31 -1.0(10) . . . .
C27 C26 C31 C30 -2.8(9) . . . .
C25 C26 C31 C30 179.5(5) . . . .
C29 C30 C31 C26 2.0(9) . . . .
N2 C32 C33 C38 -177.4(6) . . . .
N2 C32 C33 C34 -1.6(9) . . . .
C38 C33 C34 C35 -0.9(9) . . . .
C32 C33 C34 C35 -176.7(6) . . . .
C33 C34 C35 C36 0.0(11) . . . .
C34 C35 C36 C37 0.2(11) . . . .
C35 C36 C37 C38 0.6(11) . . . .
C36 C37 C38 C33 -1.6(11) . . . .
C34 C33 C38 C37 1.8(10) . . . .
C32 C33 C38 C37 177.6(6) . . . .
N3 C39 C40 C45 -176.0(7) . . . .
N3 C39 C40 C41 -0.2(11) . . . .
C45 C40 C41 C42 -0.5(11) . . . .
C39 C40 C41 C42 -176.3(6) . . . .
C40 C41 C42 C43 0.5(10) . . . .
C41 C42 C43 C44 -2.0(11) . . . .
C42 C43 C44 C45 3.4(12) . . . .
C41 C40 C45 C44 1.8(12) . . . .
C39 C40 C45 C44 177.6(7) . . . .
C43 C44 C45 C40 -3.3(13) . . . .
C51 C46 C47 C48 -0.3(8) . . . .
C52 C46 C47 C48 179.5(5) . . . .
C46 C47 C48 C49 -1.0(8) . . . .
C46 C47 C48 C58 -179.4(5) . . . .
C47 C48 C49 C50 -0.3(8) . . . .
C58 C48 C49 C50 178.0(5) . . . .
C48 C49 C50 C51 3.0(8) . . . .
C48 C49 C50 C64 -175.0(5) . . . .
C49 C50 C51 C46 -4.5(8) . . . .
C64 C50 C51 C46 173.5(5) . . . .
C47 C46 C51 C50 3.2(8) . . . .
C52 C46 C51 C50 -176.7(5) . . . .
C51 C46 C52 C53 -28.5(8) . . . .
C47 C46 C52 C53 151.7(5) . . . .
C51 C46 C52 C57 150.8(5) . . . .
C47 C46 C52 C57 -29.0(8) . . . .
C57 C52 C53 C54 0.6(8) . . . .
C46 C52 C53 C54 179.9(5) . . . .
C52 C53 C54 C55 0.4(8) . . . .
C53 C54 C55 C56 -0.7(8) . . . .
C53 C54 C55 N4 177.4(5) . . . .
C54 C55 C56 C57 -0.1(8) . . . .
N4 C55 C56 C57 -178.3(5) . . . .
C53 C52 C57 C56 -1.4(8) . . . .
C46 C52 C57 C56 179.3(5) . . . .
C55 C56 C57 C52 1.2(8) . . . .
C47 C48 C58 C59 -32.9(8) . . . .
C49 C48 C58 C59 148.8(5) . . . .
C47 C48 C58 C63 145.6(6) . . . .
C49 C48 C58 C63 -32.8(8) . . . .
C63 C58 C59 C60 -3.6(8) . . . .
C48 C58 C59 C60 174.9(5) . . . .
C58 C59 C60 C61 -1.8(9) . . . .
C59 C60 C61 C62 4.8(9) . . . .
C59 C60 C61 N5 -169.7(5) . . . .
C60 C61 C62 C63 -2.3(8) . . . .
N5 C61 C62 C63 171.8(5) . . . .
C61 C62 C63 C58 -3.3(8) . . . .
C59 C58 C63 C62 6.2(8) . . . .
C48 C58 C63 C62 -172.3(5) . . . .
C51 C50 C64 C65 149.2(6) . . . .
C49 C50 C64 C65 -32.9(8) . . . .
C51 C50 C64 C69 -30.1(8) . . . .
C49 C50 C64 C69 147.8(5) . . . .
C69 C64 C65 C66 -0.5(8) . . . .
C50 C64 C65 C66 -179.8(5) . . . .
C64 C65 C66 C67 0.2(9) . . . .
C65 C66 C67 C68 2.0(8) . . . .
C65 C66 C67 N6 173.7(5) . . . .
C66 C67 C68 C69 -4.0(9) . . . .
N6 C67 C68 C69 -176.0(6) . . . .
C67 C68 C69 C64 3.8(9) . . . .
C65 C64 C69 C68 -1.5(8) . . . .
C50 C64 C69 C68 177.9(5) . . . .
N4 C70 C71 C76 8.6(9) . . . .
N4 C70 C71 C72 -173.3(6) . . . .
C76 C71 C72 C73 2.4(10) . . . .
C70 C71 C72 C73 -175.8(6) . . . .
C71 C72 C73 C74 -1.4(10) . . . .
C72 C73 C74 C75 0.8(9) . . . .
C73 C74 C75 C76 -1.1(9) . . . .
C72 C71 C76 C75 -2.6(9) . . . .
C70 C71 C76 C75 175.5(6) . . . .
C74 C75 C76 C71 2.0(9) . . . .
N5 C77 C78 C79 3.4(9) . . . .
N5 C77 C78 C83 179.8(6) . . . .
C83 C78 C79 C80 -0.5(9) . . . .
C77 C78 C79 C80 175.9(6) . . . .
C78 C79 C80 C81 2.1(9) . . . .
C79 C80 C81 C82 -2.7(10) . . . .
C80 C81 C82 C83 1.6(11) . . . .
C81 C82 C83 C78 0.1(12) . . . .
C79 C78 C83 C82 -0.6(10) . . . .
C77 C78 C83 C82 -177.1(7) . . . .
N6 C84 C85 C86 178.5(6) . . . .
N6 C84 C85 C90 1.1(10) . . . .
C90 C85 C86 C87 -0.4(10) . . . .
C84 C85 C86 C87 -177.9(6) . . . .
C85 C86 C87 C88 -0.6(10) . . . .
C86 C87 C88 C89 1.7(13) . . . .
C87 C88 C89 C90 -1.8(16) . . . .
C88 C89 C90 C85 0.9(16) . . . .
C86 C85 C90 C89 0.2(13) . . . .
C84 C85 C90 C89 177.7(8) . . . .
C26 C25 N1 C10 -177.6(5) . . . .
C9 C10 N1 C25 -155.7(5) . . . .
C11 C10 N1 C25 30.7(8) . . . .
C33 C32 N2 C16 174.1(5) . . . .
C15 C16 N2 C32 40.6(8) . . . .
C17 C16 N2 C32 -139.9(6) . . . .
C40 C39 N3 C22 175.8(6) . . . .
C23 C22 N3 C39 7.1(10) . . . .
C21 C22 N3 C39 -172.1(6) . . . .
C71 C70 N4 C55 -176.0(5) . . . .
C54 C55 N4 C70 39.5(8) . . . .
C56 C55 N4 C70 -142.4(6) . . . .
C78 C77 N5 C61 -174.2(5) . . . .
C60 C61 N5 C77 140.2(6) . . . .
C62 C61 N5 C77 -34.2(8) . . . .
C85 C84 N6 C67 -174.1(5) . . . .
C68 C67 N6 C84 -152.4(6) . . . .
C66 C67 N6 C84 35.8(9) . . . .
C94 C93 O1 C92 -173.8(16) . . . .
C91 C92 O1 C93 -174.0(18) . . . .
