#------------------------------------------------------------------------------
#$Date: 2021-11-04 03:59:56 +0200 (Thu, 04 Nov 2021) $
#$Revision: 270297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/38/7243834.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_7243834
loop_
_publ_author_name
'Polacchi, Luca'
'Brosseau, Arnaud'
'Guillot, Régis'
'Métivier, Rémi'
'Allain, Clémence'
_publ_section_title
;
 Enhanced mechano-responsive fluorescence in polydiacetylene thin films
 through functionalization with tetrazine dyes: photopolymerization,
 energy transfer and AFM coupled to fluorescence microscopy studies
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D1CP03458H
_journal_year                    2021
_chemical_formula_moiety         'C30 H49 N5 O4'
_chemical_formula_sum            'C30 H49 N5 O4'
_chemical_formula_weight         543.74
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                84.702(17)
_cell_angle_beta                 89.324(18)
_cell_angle_gamma                80.32(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1986(18)
_cell_length_b                   7.5910(18)
_cell_length_c                   28.718(7)
_cell_measurement_reflns_used    706
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      49.56
_cell_measurement_theta_min      3.09
_cell_volume                     1540.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2487
_diffrn_reflns_av_unetI/netI     0.5453
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11010
_diffrn_reflns_theta_full        59.739
_diffrn_reflns_theta_max         59.739
_diffrn_reflns_theta_min         3.091
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.7453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX3'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 364 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.1(10)
_refine_ls_extinction_coef       0.0007(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         7342
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.3944
_refine_ls_R_factor_gt           0.1715
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0772P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2919
_refine_ls_wR_factor_ref         0.3950
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.676
_reflns_Friedel_fraction_max     0.676
_reflns_number_gt                1932
_reflns_number_total             7342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cp03458h2.cif
_cod_data_source_block           TzDA1
_cod_original_cell_volume        1540.4(7)
_cod_database_code               7243834
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.818(4) 1.557(4) 0.9479(11) 0.072(3) Uani 1 1 d . . . . .
H1A H 1.714269 1.627643 0.963871 0.108 Uiso 1 1 calc R U . . .
H1B H 1.910445 1.632667 0.937400 0.108 Uiso 1 1 calc R U . . .
H1C H 1.878662 1.456652 0.969573 0.108 Uiso 1 1 calc R U . . .
C2 C 1.743(5) 1.484(4) 0.9066(11) 0.072(3) Uani 1 1 d . . . . .
H2A H 1.685688 1.588654 0.885176 0.086 Uiso 1 1 calc R U . . .
H2B H 1.851773 1.420992 0.890127 0.086 Uiso 1 1 calc R U . . .
C3 C 1.605(5) 1.364(5) 0.9130(12) 0.072(3) Uani 1 1 d . . . . .
H3A H 1.659669 1.255482 0.933261 0.086 Uiso 1 1 calc R U . . .
H3B H 1.492632 1.424335 0.929032 0.086 Uiso 1 1 calc R U . . .
C4 C 1.376(5) 1.381(5) 0.8513(13) 0.072(3) Uani 1 1 d . . . . .
C5 C 1.168(4) 1.341(4) 0.7931(11) 0.056(3) Uani 1 1 d . . . . .
H5A H 1.146659 1.464977 0.777984 0.067 Uiso 1 1 calc R U . . .
H5B H 1.072052 1.331917 0.817803 0.067 Uiso 1 1 calc R U . . .
C6 C 1.149(4) 1.210(4) 0.7571(11) 0.056(3) Uani 1 1 d . . . . .
H6A H 1.176567 1.086703 0.772540 0.067 Uiso 1 1 calc R U . . .
H6B H 1.245027 1.221930 0.732590 0.067 Uiso 1 1 calc R U . . .
C7 C 0.949(4) 1.239(4) 0.7331(11) 0.056(3) Uani 1 1 d . . . . .
H7A H 0.851368 1.245193 0.757710 0.067 Uiso 1 1 calc R U . . .
H7B H 0.929460 1.355070 0.713693 0.067 Uiso 1 1 calc R U . . .
C8 C 0.924(4) 1.093(4) 0.7030(11) 0.056(3) Uani 1 1 d . . . . .
H8A H 1.023956 1.083261 0.678907 0.067 Uiso 1 1 calc R U . . .
H8B H 0.937786 0.977077 0.722486 0.067 Uiso 1 1 calc R U . . .
C9 C 0.742(4) 1.128(4) 0.6804(12) 0.056(3) Uani 1 1 d . . . . .
C10 C 0.601(4) 1.150(4) 0.6627(12) 0.056(3) Uani 1 1 d . . . . .
C11 C 0.430(4) 1.175(4) 0.6382(11) 0.056(3) Uani 1 1 d . . . . .
C12 C 0.287(4) 1.195(4) 0.6161(11) 0.056(3) Uani 1 1 d . . . . .
C13 C 0.136(4) 1.187(4) 0.5828(11) 0.056(3) Uani 1 1 d . . . . .
H13A H 0.138480 1.280573 0.556467 0.067 Uiso 1 1 calc R U . . .
H13B H 0.012437 1.212239 0.598544 0.067 Uiso 1 1 calc R U . . .
C14 C 0.161(4) 0.994(4) 0.5634(11) 0.056(3) Uani 1 1 d . . . . .
H14A H 0.290687 0.964708 0.551225 0.067 Uiso 1 1 calc R U . . .
H14B H 0.145879 0.903782 0.589592 0.067 Uiso 1 1 calc R U . . .
C15 C 0.030(4) 0.983(4) 0.5269(12) 0.064(11) Uani 1 1 d . . . . .
H15A H 0.042042 1.073433 0.500521 0.076 Uiso 1 1 calc R U . . .
H15B H -0.100898 1.007042 0.538929 0.076 Uiso 1 1 calc R U . . .
C16 C 0.069(4) 0.797(4) 0.5103(11) 0.065(10) Uani 1 1 d . . . . .
H16A H 0.202626 0.770594 0.500736 0.078 Uiso 1 1 calc R U . . .
H16B H 0.049771 0.708021 0.536625 0.078 Uiso 1 1 calc R U . . .
C17 C -0.019(5) 0.634(4) 0.4492(12) 0.056(3) Uani 1 1 d . . . . .
C18 C 0.050(5) 0.355(4) 0.4042(12) 0.056(3) Uani 1 1 d . . . . .
C19 C -0.043(5) 0.208(4) 0.3382(11) 0.063(3) Uani 1 1 d . . . . .
H19A H -0.001586 0.289033 0.312479 0.076 Uiso 1 1 calc R U . . .
H19B H -0.179092 0.245815 0.343686 0.076 Uiso 1 1 calc R U . . .
C20 C 0.002(4) 0.010(4) 0.3273(11) 0.063(3) Uani 1 1 d . . . . .
H20A H 0.138926 -0.023803 0.321911 0.076 Uiso 1 1 calc R U . . .
H20B H -0.033591 -0.068121 0.354261 0.076 Uiso 1 1 calc R U . . .
C21 C -0.106(5) -0.014(4) 0.2847(11) 0.063(3) Uani 1 1 d . . . . .
H21A H -0.082105 0.076979 0.259257 0.076 Uiso 1 1 calc R U . . .
H21B H -0.242007 0.007890 0.291765 0.076 Uiso 1 1 calc R U . . .
C22 C -0.052(4) -0.199(4) 0.2679(11) 0.063(3) Uani 1 1 d . . . . .
H22A H 0.085050 -0.219397 0.262020 0.076 Uiso 1 1 calc R U . . .
H22B H -0.075175 -0.287730 0.294051 0.076 Uiso 1 1 calc R U . . .
C23 C -0.146(4) -0.243(4) 0.2259(11) 0.063(3) Uani 1 1 d . . . . .
H23A H -0.127403 -0.151176 0.200162 0.076 Uiso 1 1 calc R U . . .
H23B H -0.283116 -0.226437 0.232329 0.076 Uiso 1 1 calc R U . . .
C24 C -0.091(4) -0.425(4) 0.2075(11) 0.063(3) Uani 1 1 d . . . . .
H24A H -0.111117 -0.516959 0.232871 0.076 Uiso 1 1 calc R U . . .
H24B H 0.045818 -0.441892 0.200887 0.076 Uiso 1 1 calc R U . . .
C25 C -0.193(4) -0.460(4) 0.1636(11) 0.063(3) Uani 1 1 d . . . . .
H25A H -0.330026 -0.446242 0.169767 0.076 Uiso 1 1 calc R U . . .
H25B H -0.172589 -0.370549 0.137640 0.076 Uiso 1 1 calc R U . . .
C26 C -0.126(5) -0.642(4) 0.1494(11) 0.063(3) Uani 1 1 d . . . . .
H26A H -0.144479 -0.731284 0.175577 0.076 Uiso 1 1 calc R U . . .
H26B H 0.010342 -0.654928 0.142708 0.076 Uiso 1 1 calc R U . . .
C27 C -0.228(4) -0.680(4) 0.1066(11) 0.063(3) Uani 1 1 d . . . . .
H27A H -0.364099 -0.667318 0.114183 0.076 Uiso 1 1 calc R U . . .
H27B H -0.214344 -0.584547 0.081410 0.076 Uiso 1 1 calc R U . . .
C28 C -0.170(4) -0.856(4) 0.0875(11) 0.063(3) Uani 1 1 d . . . . .
H28A H -0.034638 -0.867035 0.079833 0.076 Uiso 1 1 calc R U . . .
H28B H -0.182710 -0.950276 0.112970 0.076 Uiso 1 1 calc R U . . .
C29 C -0.268(4) -0.897(4) 0.0463(11) 0.063(3) Uani 1 1 d . . . . .
H29A H -0.242555 -0.813792 0.019237 0.076 Uiso 1 1 calc R U . . .
H29B H -0.405490 -0.874442 0.052080 0.076 Uiso 1 1 calc R U . . .
C30 C -0.212(4) -1.088(4) 0.0334(11) 0.063(3) Uani 1 1 d . . . . .
H30A H -0.077037 -1.127246 0.039208 0.095 Uiso 1 1 calc R U . . .
H30B H -0.239612 -1.092411 0.000289 0.095 Uiso 1 1 calc R U . . .
H30C H -0.283612 -1.166491 0.052540 0.095 Uiso 1 1 calc R U . . .
C31 C 1.247(5) 2.080(4) 0.9654(11) 0.074(4) Uani 1 1 d . . . . .
H31A H 1.374852 2.083952 0.953724 0.111 Uiso 1 1 calc R U . . .
H31B H 1.253227 2.031215 0.998283 0.111 Uiso 1 1 calc R U . . .
H31C H 1.173431 2.201235 0.962699 0.111 Uiso 1 1 calc R U . . .
C32 C 1.157(5) 1.965(4) 0.9379(11) 0.074(4) Uani 1 1 d . . . . .
H32A H 1.180392 1.842285 0.953953 0.089 Uiso 1 1 calc R U . . .
H32B H 1.019605 2.007839 0.938330 0.089 Uiso 1 1 calc R U . . .
C33 C 1.213(5) 1.954(4) 0.8912(11) 0.074(4) Uani 1 1 d . . . . .
H33A H 1.347650 1.899936 0.891146 0.089 Uiso 1 1 calc R U . . .
H33B H 1.202585 2.078144 0.876248 0.089 Uiso 1 1 calc R U . . .
C34 C 0.941(5) 1.907(5) 0.8442(11) 0.074(4) Uani 1 1 d . . . . .
C35 C 0.692(4) 1.838(3) 0.7985(10) 0.047(3) Uani 1 1 d . . . . .
H35A H 0.672395 1.957229 0.780662 0.057 Uiso 1 1 calc R U . . .
H35B H 0.598257 1.839662 0.824160 0.057 Uiso 1 1 calc R U . . .
C36 C 0.667(4) 1.695(3) 0.7668(11) 0.047(3) Uani 1 1 d . . . . .
H36A H 0.684061 1.576795 0.785352 0.057 Uiso 1 1 calc R U . . .
H36B H 0.765826 1.690047 0.742500 0.057 Uiso 1 1 calc R U . . .
C37 C 0.471(3) 1.728(3) 0.7425(10) 0.047(3) Uani 1 1 d . . . . .
H37A H 0.371219 1.740288 0.766562 0.057 Uiso 1 1 calc R U . . .
H37B H 0.456494 1.842499 0.722156 0.057 Uiso 1 1 calc R U . . .
C38 C 0.447(4) 1.577(4) 0.7133(10) 0.047(3) Uani 1 1 d . . . . .
H38A H 0.551879 1.560815 0.690702 0.057 Uiso 1 1 calc R U . . .
H38B H 0.455778 1.464356 0.734171 0.057 Uiso 1 1 calc R U . . .
C39 C 0.275(4) 1.605(4) 0.6886(11) 0.047(3) Uani 1 1 d . . . . .
C40 C 0.128(4) 1.637(4) 0.6658(11) 0.047(3) Uani 1 1 d . . . . .
C41 C -0.040(4) 1.668(4) 0.6447(11) 0.047(3) Uani 1 1 d . . . . .
C42 C -0.184(4) 1.707(3) 0.6252(10) 0.047(3) Uani 1 1 d . . . . .
C43 C -0.373(4) 1.755(4) 0.6002(10) 0.047(3) Uani 1 1 d . . . . .
H43A H -0.467162 1.813692 0.621741 0.057 Uiso 1 1 calc R U . . .
H43B H -0.361520 1.842954 0.573115 0.057 Uiso 1 1 calc R U . . .
C44 C -0.447(4) 1.597(4) 0.5829(10) 0.059(10) Uani 1 1 d . . . . .
H44A H -0.583366 1.632072 0.576322 0.071 Uiso 1 1 calc R U . . .
H44B H -0.430061 1.496792 0.607813 0.071 Uiso 1 1 calc R U . . .
C45 C -0.346(4) 1.535(3) 0.5387(10) 0.047(3) Uani 1 1 d . . . . .
H45A H -0.377309 1.627818 0.512227 0.057 Uiso 1 1 calc R U . . .
H45B H -0.207885 1.513835 0.543632 0.057 Uiso 1 1 calc R U . . .
C46 C -0.409(4) 1.362(3) 0.5277(10) 0.047(3) Uani 1 1 d . . . . .
H46A H -0.355882 1.261870 0.550881 0.057 Uiso 1 1 calc R U . . .
H46B H -0.548259 1.375261 0.528778 0.057 Uiso 1 1 calc R U . . .
C47 C -0.403(4) 1.186(4) 0.4612(11) 0.044(2) Uani 1 1 d . . . . .
C48 C -0.497(4) 0.936(4) 0.4223(12) 0.044(2) Uani 1 1 d . . . . .
C49 C -0.505(4) 0.779(4) 0.3568(11) 0.053(2) Uani 1 1 d . . . . .
H49A H -0.366293 0.763217 0.353465 0.064 Uiso 1 1 calc R U . . .
H49B H -0.564383 0.881589 0.335336 0.064 Uiso 1 1 calc R U . . .
C50 C -0.582(4) 0.601(4) 0.3485(10) 0.053(2) Uani 1 1 d . . . . .
H50A H -0.527742 0.504487 0.372331 0.064 Uiso 1 1 calc R U . . .
H50B H -0.720796 0.621977 0.352449 0.064 Uiso 1 1 calc R U . . .
C51 C -0.534(4) 0.540(4) 0.2996(10) 0.053(2) Uani 1 1 d . . . . .
H51A H -0.583433 0.641110 0.276206 0.064 Uiso 1 1 calc R U . . .
H51B H -0.395594 0.517158 0.296495 0.064 Uiso 1 1 calc R U . . .
C52 C -0.609(4) 0.376(4) 0.2872(10) 0.053(2) Uani 1 1 d . . . . .
H52A H -0.558833 0.274808 0.310408 0.064 Uiso 1 1 calc R U . . .
H52B H -0.747541 0.398621 0.290568 0.064 Uiso 1 1 calc R U . . .
C53 C -0.563(4) 0.318(4) 0.2393(10) 0.053(2) Uani 1 1 d . . . . .
H53A H -0.609546 0.419257 0.215924 0.064 Uiso 1 1 calc R U . . .
H53B H -0.424594 0.289453 0.236182 0.064 Uiso 1 1 calc R U . . .
C54 C -0.646(4) 0.159(4) 0.2285(10) 0.053(2) Uani 1 1 d . . . . .
H54A H -0.784336 0.188917 0.231269 0.064 Uiso 1 1 calc R U . . .
H54B H -0.601574 0.059117 0.252546 0.064 Uiso 1 1 calc R U . . .
C55 C -0.599(4) 0.094(4) 0.1808(11) 0.053(2) Uani 1 1 d . . . . .
H55A H -0.635610 0.197197 0.157085 0.064 Uiso 1 1 calc R U . . .
H55B H -0.460890 0.058395 0.178978 0.064 Uiso 1 1 calc R U . . .
C56 C -0.687(4) -0.057(4) 0.1671(10) 0.053(2) Uani 1 1 d . . . . .
H56A H -0.825181 -0.020915 0.169284 0.064 Uiso 1 1 calc R U . . .
H56B H -0.650195 -0.159524 0.190939 0.064 Uiso 1 1 calc R U . . .
C57 C -0.644(4) -0.126(4) 0.1190(10) 0.053(2) Uani 1 1 d . . . . .
H57A H -0.690989 -0.026221 0.095078 0.064 Uiso 1 1 calc R U . . .
H57B H -0.505111 -0.151848 0.115692 0.064 Uiso 1 1 calc R U . . .
C58 C -0.719(4) -0.284(4) 0.1076(10) 0.053(2) Uani 1 1 d . . . . .
H58A H -0.857955 -0.257218 0.110085 0.064 Uiso 1 1 calc R U . . .
H58B H -0.673940 -0.383222 0.131781 0.064 Uiso 1 1 calc R U . . .
C59 C -0.671(4) -0.349(4) 0.0609(10) 0.053(2) Uani 1 1 d . . . . .
H59A H -0.705336 -0.246455 0.037089 0.064 Uiso 1 1 calc R U . . .
H59B H -0.532695 -0.385770 0.059713 0.064 Uiso 1 1 calc R U . . .
C60 C -0.756(4) -0.496(4) 0.0470(10) 0.053(2) Uani 1 1 d . . . . .
H60A H -0.695217 -0.608833 0.063986 0.080 Uiso 1 1 calc R U . . .
H60B H -0.738693 -0.504419 0.013278 0.080 Uiso 1 1 calc R U . . .
H60C H -0.890639 -0.475479 0.054181 0.080 Uiso 1 1 calc R U . . .
N1 N 1.546(4) 1.310(4) 0.8692(9) 0.072(3) Uani 1 1 d . . . . .
H1 H 1.621902 1.230232 0.854407 0.086 Uiso 1 1 calc R U . . .
N2 N -0.102(3) 0.640(3) 0.4106(9) 0.056(3) Uani 1 1 d . . . . .
N3 N -0.081(3) 0.498(3) 0.3871(9) 0.056(3) Uani 1 1 d . . . . .
N4 N 0.142(3) 0.356(3) 0.4438(9) 0.056(3) Uani 1 1 d . . . . .
N5 N 0.113(3) 0.499(3) 0.4671(9) 0.056(3) Uani 1 1 d . . . . .
N6 N 1.115(4) 1.856(3) 0.8614(8) 0.074(4) Uani 1 1 d . . . . .
H6 H 1.175654 1.751714 0.853985 0.089 Uiso 1 1 calc R U . . .
N7 N -0.483(3) 1.074(3) 0.4879(8) 0.044(2) Uani 1 1 d . . . . .
N8 N -0.539(3) 0.936(3) 0.4683(8) 0.044(2) Uani 1 1 d . . . . .
N9 N -0.420(3) 1.045(3) 0.3968(8) 0.044(2) Uani 1 1 d . . . . .
N10 N -0.360(3) 1.178(3) 0.4149(9) 0.044(2) Uani 1 1 d . . . . .
O1 O 1.256(3) 1.484(3) 0.8707(8) 0.072(3) Uani 1 1 d . . . . .
O2 O 1.351(3) 1.301(3) 0.8135(8) 0.072(3) Uani 1 1 d . . . . .
O3 O -0.050(3) 0.775(2) 0.4711(7) 0.056(3) Uani 1 1 d . . . . .
O4 O 0.067(3) 0.208(2) 0.3808(7) 0.056(3) Uani 1 1 d . . . . .
O5 O 0.864(3) 2.070(3) 0.8435(7) 0.074(4) Uani 1 1 d . . . . .
O6 O 0.879(3) 1.796(3) 0.8173(7) 0.074(4) Uani 1 1 d . . . . .
O7 O -0.341(2) 1.323(2) 0.4800(7) 0.044(2) Uani 1 1 d . . . . .
O8 O -0.563(2) 0.800(2) 0.4056(7) 0.044(2) 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 0.0179 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 0.0181 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0495 0.0323 '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
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 120(3) . . ?
C3 C2 H2A 107.2 . . ?
C1 C2 H2A 107.2 . . ?
C3 C2 H2B 107.2 . . ?
C1 C2 H2B 107.2 . . ?
H2A C2 H2B 106.9 . . ?
N1 C3 C2 113(3) . . ?
N1 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
O1 C4 O2 126(4) . . ?
O1 C4 N1 125(4) . . ?
O2 C4 N1 108(3) . . ?
O2 C5 C6 110(2) . . ?
O2 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
O2 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 C7 115(2) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 114(2) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 112(2) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 178(4) . . ?
C9 C10 C11 177(4) . . ?
C12 C11 C10 178(4) . . ?
C11 C12 C13 167(3) . . ?
C12 C13 C14 111(2) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 114(3) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 109(3) . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
O3 C16 C15 113(3) . . ?
O3 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
O3 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 O3 117(3) . . ?
N2 C17 N5 126(3) . . ?
O3 C17 N5 117(3) . . ?
N4 C18 O4 122(3) . . ?
N4 C18 N3 122(3) . . ?
O4 C18 N3 116(3) . . ?
O4 C19 C20 103(2) . . ?
O4 C19 H19A 111.2 . . ?
C20 C19 H19A 111.2 . . ?
O4 C19 H19B 111.2 . . ?
C20 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
C21 C20 C19 109(2) . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 113(2) . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 119(3) . . ?
C23 C22 H22A 107.5 . . ?
C21 C22 H22A 107.5 . . ?
C23 C22 H22B 107.5 . . ?
C21 C22 H22B 107.5 . . ?
H22A C22 H22B 107.0 . . ?
C22 C23 C24 120(2) . . ?
C22 C23 H23A 107.3 . . ?
C24 C23 H23A 107.3 . . ?
C22 C23 H23B 107.3 . . ?
C24 C23 H23B 107.3 . . ?
H23A C23 H23B 106.9 . . ?
C23 C24 C25 118(2) . . ?
C23 C24 H24A 107.9 . . ?
C25 C24 H24A 107.9 . . ?
C23 C24 H24B 107.9 . . ?
C25 C24 H24B 107.9 . . ?
H24A C24 H24B 107.2 . . ?
C26 C25 C24 112(2) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 113(2) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 118(2) . . ?
C28 C27 H27A 107.8 . . ?
C26 C27 H27A 107.8 . . ?
C28 C27 H27B 107.8 . . ?
C26 C27 H27B 107.8 . . ?
H27A C27 H27B 107.1 . . ?
C29 C28 C27 119(2) . . ?
C29 C28 H28A 107.5 . . ?
C27 C28 H28A 107.5 . . ?
C29 C28 H28B 107.5 . . ?
C27 C28 H28B 107.5 . . ?
H28A C28 H28B 107.0 . . ?
C28 C29 C30 114(2) . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C31 118(4) . . ?
C33 C32 H32A 107.9 . . ?
C31 C32 H32A 107.9 . . ?
C33 C32 H32B 107.9 . . ?
C31 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C32 C33 N6 119(3) . . ?
C32 C33 H33A 107.5 . . ?
N6 C33 H33A 107.5 . . ?
C32 C33 H33B 107.5 . . ?
N6 C33 H33B 107.5 . . ?
H33A C33 H33B 107.0 . . ?
O5 C34 O6 121(3) . . ?
O5 C34 N6 120(4) . . ?
O6 C34 N6 116(3) . . ?
O6 C35 C36 108(2) . . ?
O6 C35 H35A 110.1 . . ?
C36 C35 H35A 110.1 . . ?
O6 C35 H35B 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 C37 113(2) . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 112(2) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 114(2) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 177(3) . . ?
C39 C40 C41 175(3) . . ?
C42 C41 C40 176(4) . . ?
C41 C42 C43 179(4) . . ?
C44 C43 C42 115(2) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 112(3) . . ?
C43 C44 H44A 109.1 . . ?
C45 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C45 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C44 109(2) . . ?
C46 C45 H45A 109.9 . . ?
C44 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
C44 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
O7 C46 C45 108(2) . . ?
O7 C46 H46A 110.1 . . ?
C45 C46 H46A 110.1 . . ?
O7 C46 H46B 110.1 . . ?
C45 C46 H46B 110.1 . . ?
H46A C46 H46B 108.5 . . ?
N7 C47 O7 119(3) . . ?
N7 C47 N10 127(3) . . ?
O7 C47 N10 113(3) . . ?
N9 C48 O8 122(3) . . ?
N9 C48 N8 129(3) . . ?
O8 C48 N8 108(3) . . ?
O8 C49 C50 101(2) . . ?
O8 C49 H49A 111.7 . . ?
C50 C49 H49A 111.7 . . ?
O8 C49 H49B 111.7 . . ?
C50 C49 H49B 111.7 . . ?
H49A C49 H49B 109.4 . . ?
C51 C50 C49 112(2) . . ?
C51 C50 H50A 109.1 . . ?
C49 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C49 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C52 C51 C50 117(2) . . ?
C52 C51 H51A 108.1 . . ?
C50 C51 H51A 108.1 . . ?
C52 C51 H51B 108.1 . . ?
C50 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
C53 C52 C51 117(2) . . ?
C53 C52 H52A 108.1 . . ?
C51 C52 H52A 108.1 . . ?
C53 C52 H52B 108.1 . . ?
C51 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
C54 C53 C52 114(2) . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 C55 116(2) . . ?
C53 C54 H54A 108.3 . . ?
C55 C54 H54A 108.3 . . ?
C53 C54 H54B 108.3 . . ?
C55 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
C56 C55 C54 118(2) . . ?
C56 C55 H55A 107.8 . . ?
C54 C55 H55A 107.8 . . ?
C56 C55 H55B 107.8 . . ?
C54 C55 H55B 107.8 . . ?
H55A C55 H55B 107.2 . . ?
C55 C56 C57 119(2) . . ?
C55 C56 H56A 107.5 . . ?
C57 C56 H56A 107.5 . . ?
C55 C56 H56B 107.5 . . ?
C57 C56 H56B 107.5 . . ?
H56A C56 H56B 107.0 . . ?
C58 C57 C56 119(3) . . ?
C58 C57 H57A 107.7 . . ?
C56 C57 H57A 107.7 . . ?
C58 C57 H57B 107.7 . . ?
C56 C57 H57B 107.7 . . ?
H57A C57 H57B 107.1 . . ?
C57 C58 C59 117(2) . . ?
C57 C58 H58A 108.0 . . ?
C59 C58 H58A 108.0 . . ?
C57 C58 H58B 108.0 . . ?
C59 C58 H58B 108.0 . . ?
H58A C58 H58B 107.2 . . ?
C60 C59 C58 119(3) . . ?
C60 C59 H59A 107.6 . . ?
C58 C59 H59A 107.6 . . ?
C60 C59 H59B 107.6 . . ?
C58 C59 H59B 107.6 . . ?
H59A C59 H59B 107.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C4 N1 C3 120(3) . . ?
C4 N1 H1 120.1 . . ?
C3 N1 H1 120.1 . . ?
C17 N2 N3 120(3) . . ?
N2 N3 C18 116(3) . . ?
N5 N4 C18 120(3) . . ?
N4 N5 C17 115(3) . . ?
C34 N6 C33 126(3) . . ?
C34 N6 H6 116.8 . . ?
C33 N6 H6 116.8 . . ?
C47 N7 N8 118(3) . . ?
C48 N8 N7 113(2) . . ?
C48 N9 N10 120(3) . . ?
N9 N10 C47 113(2) . . ?
C4 O2 C5 117(3) . . ?
C17 O3 C16 121(3) . . ?
C18 O4 C19 121(2) . . ?
C34 O6 C35 120(2) . . ?
C47 O7 C46 117(2) . . ?
C48 O8 C49 112(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.50(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.46(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.45(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O1 1.23(4) . ?
C4 O2 1.32(4) . ?
C4 N1 1.34(4) . ?
C5 O2 1.42(3) . ?
C5 C6 1.52(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.58(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.50(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.44(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.12(4) . ?
C10 C11 1.40(4) . ?
C11 C12 1.19(4) . ?
C12 C13 1.47(4) . ?
C13 C14 1.60(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.44(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.51(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O3 1.46(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N2 1.26(4) . ?
C17 O3 1.28(3) . ?
C17 N5 1.34(3) . ?
C18 N4 1.33(4) . ?
C18 O4 1.34(3) . ?
C18 N3 1.37(3) . ?
C19 O4 1.46(3) . ?
C19 C20 1.54(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.50(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.52(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.48(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.51(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.54(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.47(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.51(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.49(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.47(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.51(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.46(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.40(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N6 1.45(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O5 1.26(3) . ?
C34 O6 1.33(4) . ?
C34 N6 1.33(4) . ?
C35 O6 1.44(3) . ?
C35 C36 1.51(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.55(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.52(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.41(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.23(4) . ?
C40 C41 1.33(4) . ?
C41 C42 1.17(3) . ?
C42 C43 1.52(4) . ?
C43 C44 1.51(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.53(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.52(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O7 1.49(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N7 1.30(3) . ?
C47 O7 1.36(3) . ?
C47 N10 1.37(3) . ?
C48 N9 1.25(3) . ?
C48 O8 1.34(3) . ?
C48 N8 1.35(3) . ?
C49 O8 1.47(3) . ?
C49 C50 1.58(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.54(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.51(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.50(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.49(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.52(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.48(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.53(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.46(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.49(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.45(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N1 H1 0.8800 . ?
N2 N3 1.31(3) . ?
N4 N5 1.31(3) . ?
N6 H6 0.8800 . ?
N7 N8 1.35(3) . ?
N9 N10 1.31(3) . ?
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
_geom_torsion_publ_flag
C1 C2 C3 N1 179(3) . . . . ?
O2 C5 C6 C7 178(2) . . . . ?
C5 C6 C7 C8 -172(3) . . . . ?
C6 C7 C8 C9 -178(3) . . . . ?
C11 C12 C13 C14 27(18) . . . . ?
C12 C13 C14 C15 -174(3) . . . . ?
C13 C14 C15 C16 179(3) . . . . ?
C14 C15 C16 O3 -176(3) . . . . ?
O4 C19 C20 C21 178(3) . . . . ?
C19 C20 C21 C22 173(2) . . . . ?
C20 C21 C22 C23 -180(3) . . . . ?
C21 C22 C23 C24 178(3) . . . . ?
C22 C23 C24 C25 -180(3) . . . . ?
C23 C24 C25 C26 180(3) . . . . ?
C24 C25 C26 C27 179(3) . . . . ?
C25 C26 C27 C28 178(3) . . . . ?
C26 C27 C28 C29 179(3) . . . . ?
C27 C28 C29 C30 -173(3) . . . . ?
C31 C32 C33 N6 -174(3) . . . . ?
O6 C35 C36 C37 -178(2) . . . . ?
C35 C36 C37 C38 -176(3) . . . . ?
C36 C37 C38 C39 -177(2) . . . . ?
C42 C43 C44 C45 -76(3) . . . . ?
C43 C44 C45 C46 172(2) . . . . ?
C44 C45 C46 O7 169(2) . . . . ?
O8 C49 C50 C51 -178(2) . . . . ?
C49 C50 C51 C52 -178(2) . . . . ?
C50 C51 C52 C53 179(2) . . . . ?
C51 C52 C53 C54 -178(2) . . . . ?
C52 C53 C54 C55 -179(2) . . . . ?
C53 C54 C55 C56 -177(3) . . . . ?
C54 C55 C56 C57 180(2) . . . . ?
C55 C56 C57 C58 175(3) . . . . ?
C56 C57 C58 C59 -179(2) . . . . ?
C57 C58 C59 C60 -175(3) . . . . ?
O1 C4 N1 C3 -5(5) . . . . ?
O2 C4 N1 C3 -175(3) . . . . ?
C2 C3 N1 C4 -105(3) . . . . ?
O3 C17 N2 N3 -178(3) . . . . ?
N5 C17 N2 N3 9(5) . . . . ?
C17 N2 N3 C18 -7(4) . . . . ?
N4 C18 N3 N2 4(4) . . . . ?
O4 C18 N3 N2 178(2) . . . . ?
O4 C18 N4 N5 -176(3) . . . . ?
N3 C18 N4 N5 -2(4) . . . . ?
C18 N4 N5 C17 3(4) . . . . ?
N2 C17 N5 N4 -7(5) . . . . ?
O3 C17 N5 N4 -180(3) . . . . ?
O5 C34 N6 C33 17(5) . . . . ?
O6 C34 N6 C33 180(3) . . . . ?
C32 C33 N6 C34 73(4) . . . . ?
O7 C47 N7 N8 -178(2) . . . . ?
N10 C47 N7 N8 -3(4) . . . . ?
N9 C48 N8 N7 -2(4) . . . . ?
O8 C48 N8 N7 -178(2) . . . . ?
C47 N7 N8 C48 2(3) . . . . ?
O8 C48 N9 N10 179(2) . . . . ?
N8 C48 N9 N10 4(4) . . . . ?
C48 N9 N10 C47 -4(3) . . . . ?
N7 C47 N10 N9 5(4) . . . . ?
O7 C47 N10 N9 180(2) . . . . ?
O1 C4 O2 C5 1(5) . . . . ?
N1 C4 O2 C5 172(3) . . . . ?
C6 C5 O2 C4 -168(3) . . . . ?
N2 C17 O3 C16 -166(3) . . . . ?
N5 C17 O3 C16 7(4) . . . . ?
C15 C16 O3 C17 171(3) . . . . ?
N4 C18 O4 C19 178(3) . . . . ?
N3 C18 O4 C19 3(4) . . . . ?
C20 C19 O4 C18 -173(2) . . . . ?
O5 C34 O6 C35 -20(5) . . . . ?
N6 C34 O6 C35 178(3) . . . . ?
C36 C35 O6 C34 176(3) . . . . ?
N7 C47 O7 C46 -15(3) . . . . ?
N10 C47 O7 C46 170(2) . . . . ?
C45 C46 O7 C47 -172(2) . . . . ?
N9 C48 O8 C49 10(3) . . . . ?
N8 C48 O8 C49 -174(2) . . . . ?
C50 C49 O8 C48 174(2) . . . . ?
