# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2003356'
loop_
_audit_author_name
_audit_author_address
'Hadi Amiri Rudbari'
;Department of Chemistry, University of Isfahan, Isfahan
Iran
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H61 N8 O4'
_chemical_formula_sum            'C96 H61 N8 O4'
_chemical_formula_weight         1390.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8312(18)
_cell_length_b                   16.467(3)
_cell_length_c                   24.385(5)
_cell_angle_alpha                89.63(3)
_cell_angle_beta                 87.94(3)
_cell_angle_gamma                89.72(3)
_cell_volume                     3543.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    546
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1450
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   sealed-tube
_diffrn_measurement_device_type  'stoe ipds 2t'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15362
_diffrn_reflns_av_unetI/netI     0.7295
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.613
_diffrn_reflns_theta_max         29.640
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.596
_diffrn_measured_fraction_theta_full 0.632
_diffrn_reflns_Laue_measured_fraction_max 0.596
_diffrn_reflns_Laue_measured_fraction_full 0.632
_diffrn_reflns_point_group_measured_fraction_max 0.596
_diffrn_reflns_point_group_measured_fraction_full 0.632
_reflns_number_total             11915
_reflns_number_gt                1273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-Area 1.43 (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area 1.43 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.43 (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL, PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11915
_refine_ls_number_parameters     877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4154
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   0.504
_refine_ls_restrained_S_all      0.504
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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 0.8756(10) -0.1394(9) 0.3191(3) 0.064(5) Uani 1 1 d . . . . .
C2 C 0.9454(10) -0.0792(8) 0.3476(3) 0.069(2) Uani 1 1 d . . . . .
H2A H 0.925118 -0.025031 0.339527 0.082 Uiso 1 1 calc R U . . .
C3 C 1.0451(13) -0.0982(10) 0.3879(4) 0.088(6) Uani 1 1 d . . . . .
H3A H 1.096393 -0.055031 0.402960 0.105 Uiso 1 1 calc R U . . .
C4 C 1.0747(11) -0.1688(9) 0.4069(4) 0.086(6) Uani 1 1 d . . . . .
H4A H 1.138497 -0.175393 0.436190 0.103 Uiso 1 1 calc R U . . .
C5 C 1.0068(8) -0.2376(7) 0.3818(3) 0.055(4) Uani 1 1 d . . . . .
C6 C 0.9034(10) -0.2158(7) 0.3386(3) 0.047(3) Uani 1 1 d . . . . .
C8 C 0.8682(13) -0.3697(10) 0.3317(6) 0.110(6) Uani 1 1 d . . . . .
H8A H 0.824679 -0.414936 0.316061 0.132 Uiso 1 1 calc R U . . .
C9 C 0.9599(10) -0.3760(7) 0.3707(3) 0.069(2) Uani 1 1 d . . . . .
H9A H 0.981976 -0.429248 0.380695 0.082 Uiso 1 1 calc R U . . .
C10 C 1.0287(10) -0.3210(7) 0.3991(4) 0.069(2) Uani 1 1 d . . . . .
H10A H 1.088033 -0.334675 0.428557 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7476(12) -0.0619(9) 0.2458(4) 0.072(2) Uani 1 1 d . . . . .
C12 C 0.6326(10) -0.0878(7) 0.2011(3) 0.067(4) Uani 1 1 d . . . . .
C13 C 0.6878(9) -0.1198(6) 0.1530(4) 0.054(3) Uani 1 1 d . . . . .
C14 C 0.8361(9) -0.1434(8) 0.1421(3) 0.078(4) Uani 1 1 d . . . . .
H14A H 0.905933 -0.138473 0.169511 0.093 Uiso 1 1 calc R U . . .
C15 C 0.8847(10) -0.1745(7) 0.0908(4) 0.083(5) Uani 1 1 d . . . . .
H15A H 0.983660 -0.192881 0.084820 0.100 Uiso 1 1 calc R U . . .
C16 C 0.7743(13) -0.1773(8) 0.0468(4) 0.102(6) Uani 1 1 d . . . . .
H16A H 0.805977 -0.193615 0.011806 0.122 Uiso 1 1 calc R U . . .
C17 C 0.6349(10) -0.1575(9) 0.0563(4) 0.104(6) Uani 1 1 d . . . . .
H17A H 0.566576 -0.164523 0.028603 0.125 Uiso 1 1 calc R U . . .
C18 C 0.5799(11) -0.1248(7) 0.1081(3) 0.063(4) Uani 1 1 d . . . . .
C19 C 0.4373(10) -0.1059(7) 0.1166(4) 0.065(4) Uani 1 1 d . . . . .
H19A H 0.369350 -0.112249 0.088704 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3873(9) -0.0766(8) 0.1668(4) 0.076(5) Uani 1 1 d . . . . .
C21 C 0.2335(11) -0.0475(9) 0.1735(4) 0.098(5) Uani 1 1 d . . . . .
H21A H 0.169038 -0.049913 0.144226 0.117 Uiso 1 1 calc R U . . .
C22 C 0.1816(9) -0.0162(8) 0.2230(5) 0.106(6) Uani 1 1 d . . . . .
H22A H 0.079700 -0.002797 0.228020 0.127 Uiso 1 1 calc R U . . .
C23 C 0.2846(11) -0.0039(9) 0.2673(4) 0.113(7) Uani 1 1 d . . . . .
H23A H 0.249667 0.020981 0.299560 0.135 Uiso 1 1 calc R U . . .
C24 C 0.4297(10) -0.0281(7) 0.2621(3) 0.069(4) Uani 1 1 d . . . . .
H24A H 0.494536 -0.022270 0.291062 0.083 Uiso 1 1 calc R U . . .
C25 C 0.4830(9) -0.0629(7) 0.2116(4) 0.060(4) Uani 1 1 d . . . . .
C26 C 1.3074(11) 0.2119(9) 0.5166(4) 0.086(3) Uani 1 1 d . . . . .
C27 C 1.3721(10) 0.1475(9) 0.5399(3) 0.086(3) Uani 1 1 d . . . . .
H27A H 1.351378 0.095962 0.526859 0.104 Uiso 1 1 calc R U . . .
C28 C 1.4749(9) 0.1558(7) 0.5855(3) 0.086(3) Uani 1 1 d . . . . .
H28A H 1.513051 0.110984 0.603897 0.104 Uiso 1 1 calc R U . . .
C29 C 1.5140(10) 0.2397(8) 0.6003(3) 0.082(5) Uani 1 1 d . . . . .
H29A H 1.585920 0.249094 0.626484 0.099 Uiso 1 1 calc R U . . .
C36 C 1.1754(12) 0.1363(9) 0.4424(4) 0.072(2) Uani 1 1 d . . . . .
C37 C 1.0764(10) 0.1499(7) 0.3946(4) 0.071(4) Uani 1 1 d . . . . .
C38 C 0.9227(9) 0.1291(6) 0.4024(3) 0.040(3) Uani 1 1 d . . . . .
C39 C 0.8630(10) 0.1000(7) 0.4494(4) 0.062(3) Uani 1 1 d . . . . .
H39A H 0.926099 0.093637 0.478899 0.074 Uiso 1 1 calc R U . . .
C40 C 0.7113(12) 0.0785(8) 0.4569(4) 0.100(6) Uani 1 1 d . . . . .
H40A H 0.672126 0.061490 0.490956 0.120 Uiso 1 1 calc R U . . .
C41 C 0.6206(11) 0.0835(8) 0.4117(5) 0.083(4) Uani 1 1 d . . . . .
H41A H 0.522692 0.063010 0.414762 0.099 Uiso 1 1 calc R U . . .
C42 C 0.6672(9) 0.1162(8) 0.3644(4) 0.088(5) Uani 1 1 d . . . . .
H42A H 0.601400 0.123696 0.335839 0.106 Uiso 1 1 calc R U . . .
C43 C 0.8203(10) 0.1390(7) 0.3590(3) 0.052(4) Uani 1 1 d . . . . .
C44 C 0.8823(9) 0.1636(7) 0.3111(4) 0.070(4) Uani 1 1 d . . . . .
H44A H 0.820704 0.161281 0.280995 0.084 Uiso 1 1 calc R U . . .
C45 C 1.0284(10) 0.1924(7) 0.3009(3) 0.058(4) Uani 1 1 d . . . . .
C46 C 1.0915(11) 0.2250(8) 0.2512(4) 0.080(5) Uani 1 1 d . . . . .
H46A H 1.028495 0.231392 0.221724 0.096 Uiso 1 1 calc R U . . .
C47 C 1.2400(11) 0.2475(8) 0.2443(4) 0.084(5) Uani 1 1 d . . . . .
H47A H 1.275527 0.268615 0.210873 0.100 Uiso 1 1 calc R U . . .
C48 C 1.3414(10) 0.2384(8) 0.2891(4) 0.082(5) Uani 1 1 d . . . . .
H48A H 1.442053 0.254277 0.284840 0.098 Uiso 1 1 calc R U . . .
C49 C 1.2905(9) 0.2078(7) 0.3352(4) 0.066(4) Uani 1 1 d . . . . .
H49A H 1.358795 0.202326 0.363113 0.079 Uiso 1 1 calc R U . . .
C50 C 1.1302(9) 0.1803(7) 0.3475(3) 0.056(4) Uani 1 1 d . . . . .
C51 C 0.6253(9) 0.3580(8) 0.1790(3) 0.051(4) Uani 1 1 d . . . . .
C52 C 0.5563(10) 0.4250(8) 0.1508(3) 0.074(4) Uani 1 1 d . . . . .
H52A H 0.574975 0.478912 0.159242 0.089 Uiso 1 1 calc R U . . .
C53 C 0.4573(12) 0.4019(9) 0.1090(4) 0.087(5) Uani 1 1 d . . . . .
H53A H 0.408371 0.443793 0.090911 0.104 Uiso 1 1 calc R U . . .
C54 C 0.4278(13) 0.3287(11) 0.0935(4) 0.092(6) Uani 1 1 d . . . . .
H54A H 0.360066 0.319628 0.065903 0.111 Uiso 1 1 calc R U . . .
C55 C 0.4950(10) 0.2681(9) 0.1173(4) 0.057(4) Uani 1 1 d . . . . .
C56 C 0.6037(10) 0.2771(9) 0.1627(3) 0.063(5) Uani 1 1 d . . . . .
C58 C 0.6415(11) 0.1476(9) 0.1722(4) 0.099(4) Uani 1 1 d . . . . .
H58A H 0.692633 0.105267 0.188978 0.119 Uiso 1 1 calc R U . . .
C59 C 0.5444(12) 0.1257(10) 0.1321(4) 0.099(4) Uani 1 1 d . . . . .
H59A H 0.531405 0.070993 0.124433 0.119 Uiso 1 1 calc R U . . .
C60 C 0.4684(9) 0.1814(8) 0.1041(3) 0.054(4) Uani 1 1 d . . . . .
H60A H 0.401457 0.166657 0.077416 0.065 Uiso 1 1 calc R U . . .
C61 C 0.7673(13) 0.4314(10) 0.2539(5) 0.072(2) Uani 1 1 d . . . . .
C62 C 0.8623(9) 0.4194(7) 0.2986(4) 0.067(4) Uani 1 1 d . . . . .
C63 C 1.0098(11) 0.4371(7) 0.2898(4) 0.064(4) Uani 1 1 d . . . . .
C64 C 1.0697(12) 0.4718(8) 0.2390(5) 0.102(6) Uani 1 1 d . . . . .
H64A H 1.004675 0.478416 0.210122 0.123 Uiso 1 1 calc R U . . .
C65 C 1.2137(12) 0.4950(8) 0.2314(4) 0.106(6) Uani 1 1 d . . . . .
H65A H 1.246113 0.514681 0.197111 0.127 Uiso 1 1 calc R U . . .
C66 C 1.3168(12) 0.4906(9) 0.2733(6) 0.114(7) Uani 1 1 d . . . . .
H66A H 1.414210 0.510927 0.267558 0.136 Uiso 1 1 calc R U . . .
C67 C 1.2749(10) 0.4560(8) 0.3235(4) 0.090(5) Uani 1 1 d . . . . .
H67A H 1.345480 0.450928 0.350748 0.108 Uiso 1 1 calc R U . . .
C68 C 1.1183(9) 0.4272(7) 0.3338(4) 0.075(5) Uani 1 1 d . . . . .
C69 C 1.0604(11) 0.3999(7) 0.3819(4) 0.069(4) Uani 1 1 d . . . . .
H69A H 1.125106 0.401048 0.411133 0.083 Uiso 1 1 calc R U . . .
C70 C 0.9112(9) 0.3691(9) 0.3941(5) 0.099(6) Uani 1 1 d . . . . .
C71 C 0.8606(14) 0.3389(8) 0.4442(4) 0.093(6) Uani 1 1 d . . . . .
H71A H 0.926622 0.333482 0.472853 0.112 Uiso 1 1 calc R U . . .
C72 C 0.7097(13) 0.3166(8) 0.4513(4) 0.084(5) Uani 1 1 d . . . . .
H72A H 0.672972 0.293890 0.484173 0.101 Uiso 1 1 calc R U . . .
C73 C 0.6146(11) 0.3296(9) 0.4071(5) 0.101(6) Uani 1 1 d . . . . .
H73A H 0.512742 0.316497 0.412145 0.121 Uiso 1 1 calc R U . . .
C74 C 0.6623(11) 0.3608(8) 0.3561(4) 0.094(6) Uani 1 1 d . . . . .
H74A H 0.594584 0.366363 0.327997 0.113 Uiso 1 1 calc R U . . .
C75 C 0.8139(10) 0.3836(7) 0.3481(4) 0.057(4) Uani 1 1 d . . . . .
C76 C 0.1875(10) 0.7085(8) -0.0173(3) 0.067(4) Uani 1 1 d . . . . .
C77 C 0.1214(11) 0.6399(9) -0.0417(4) 0.111(3) Uani 1 1 d . . . . .
H77A H 0.135240 0.586473 -0.030311 0.133 Uiso 1 1 calc R U . . .
C78 C 0.0252(14) 0.6660(11) -0.0887(4) 0.118(7) Uani 1 1 d . . . . .
H78A H -0.010125 0.625134 -0.111038 0.141 Uiso 1 1 calc R U . . .
C79 C -0.0123(13) 0.7388(10) -0.1007(5) 0.099(7) Uani 1 1 d . . . . .
H79A H -0.084163 0.747803 -0.127104 0.118 Uiso 1 1 calc R U . . .
C86 C 0.3145(11) 0.6355(10) 0.0582(5) 0.072(2) Uani 1 1 d . . . . .
C87 C 0.4253(9) 0.6541(7) 0.1041(3) 0.069(4) Uani 1 1 d . . . . .
C88 C 0.5743(9) 0.6309(7) 0.0982(3) 0.054(4) Uani 1 1 d . . . . .
C89 C 0.6464(12) 0.5945(8) 0.0485(4) 0.089(5) Uani 1 1 d . . . . .
H89A H 0.584407 0.583483 0.019416 0.107 Uiso 1 1 calc R U . . .
C90 C 0.7906(12) 0.5763(9) 0.0420(5) 0.107(6) Uani 1 1 d . . . . .
H90A H 0.828034 0.557746 0.008150 0.129 Uiso 1 1 calc R U . . .
C91 C 0.8882(10) 0.5846(8) 0.0850(4) 0.103(6) Uani 1 1 d . . . . .
H91A H 0.989370 0.569078 0.080933 0.124 Uiso 1 1 calc R U . . .
C92 C 0.8330(9) 0.6156(6) 0.1328(4) 0.058(3) Uani 1 1 d . . . . .
H92A H 0.899660 0.622029 0.161101 0.070 Uiso 1 1 calc R U . . .
C93 C 0.6780(9) 0.6392(6) 0.1427(3) 0.050(3) Uani 1 1 d . . . . .
C94 C 0.6182(10) 0.6738(7) 0.1913(3) 0.066(4) Uani 1 1 d . . . . .
H94A H 0.683761 0.682787 0.219624 0.079 Uiso 1 1 calc R U . . .
C95 C 0.4661(9) 0.6955(6) 0.1998(3) 0.058(4) Uani 1 1 d . . . . .
C96 C 0.4013(11) 0.7290(7) 0.2504(3) 0.073(4) Uani 1 1 d . . . . .
H96A H 0.462865 0.739270 0.279678 0.088 Uiso 1 1 calc R U . . .
C97 C 0.2577(10) 0.7447(8) 0.2546(4) 0.077(5) Uani 1 1 d . . . . .
H97A H 0.217280 0.762062 0.288249 0.092 Uiso 1 1 calc R U . . .
C98 C 0.1588(9) 0.7365(8) 0.2103(4) 0.093(5) Uani 1 1 d . . . . .
H98A H 0.056654 0.750455 0.213553 0.111 Uiso 1 1 calc R U . . .
C99 C 0.2237(12) 0.7068(7) 0.1623(4) 0.078(4) Uani 1 1 d . . . . .
H99A H 0.159268 0.699338 0.133469 0.093 Uiso 1 1 calc R U . . .
C100 C 0.3712(9) 0.6871(7) 0.1526(3) 0.065(4) Uani 1 1 d . . . . .
N1 N 0.7766(7) -0.1337(6) 0.2766(3) 0.073(4) Uani 1 1 d . . . . .
H1A H 0.726729 -0.179319 0.268303 0.088 Uiso 1 1 d R U . . .
N2 N 1.2141(6) 0.2058(5) 0.4730(2) 0.067(3) Uani 1 1 d . . . . .
H2B H 1.171754 0.252921 0.462325 0.080 Uiso 1 1 d R U . . .
N3 N 0.7281(8) 0.3625(6) 0.2206(3) 0.084(4) Uani 1 1 d . . . . .
H3B H 0.776261 0.315763 0.228423 0.101 Uiso 1 1 d R U . . .
N4 N 0.2859(7) 0.7047(6) 0.0296(3) 0.072(4) Uani 1 1 d . . . . .
H4B H 0.329969 0.751136 0.039808 0.087 Uiso 1 1 d R U . . .
N5 N 0.8359(7) -0.2886(7) 0.3134(3) 0.076(4) Uani 1 1 d . . . . .
N6 N 1.2820(5) 0.3503(4) 0.50586(17) 0.103(5) Uani 1 1 d G . . . .
C31 C 1.3483(6) 0.2864(3) 0.5339(2) 0.068(4) Uani 1 1 d G . . . .
C30 C 1.4456(7) 0.3021(4) 0.5760(2) 0.110(7) Uani 1 1 d G . . . .
C35 C 1.4766(6) 0.3818(5) 0.5902(2) 0.088(5) Uani 1 1 d G . . . .
C34 C 1.4102(7) 0.4458(3) 0.5622(3) 0.116(6) Uani 1 1 d G . . . .
C33 C 1.3129(7) 0.4300(4) 0.5200(3) 0.086(3) Uani 1 1 d G . . . .
N7 N 0.6703(8) 0.2183(7) 0.1892(3) 0.062(3) Uani 1 1 d . . . . .
N8 N 0.2150(6) 0.8544(5) -0.0067(2) 0.083(3) Uani 1 1 d G . . . .
C83 C 0.1820(6) 0.9337(4) -0.0223(2) 0.111(3) Uani 1 1 d G . . . .
H83 H 0.225689 0.976976 -0.004505 0.133 Uiso 1 1 calc R U . . .
C82 C 0.0837(8) 0.9482(4) -0.0646(3) 0.111(3) Uani 1 1 d G . . . .
H82 H 0.061563 1.001215 -0.075028 0.133 Uiso 1 1 calc R U . . .
C81 C 0.0183(6) 0.8834(5) -0.0912(2) 0.111(3) Uani 1 1 d G . . . .
H81 H -0.047442 0.893160 -0.119452 0.133 Uiso 1 1 calc R U . . .
C80 C 0.0514(6) 0.8042(5) -0.0755(2) 0.072(4) Uani 1 1 d G . . . .
C85 C 0.1497(7) 0.7897(4) -0.0333(3) 0.075(5) Uani 1 1 d G . . . .
O1 O 0.7965(6) 0.0051(5) 0.2542(2) 0.095(3) Uani 1 1 d . . . . .
O2 O 1.2339(7) 0.0708(5) 0.4513(2) 0.090(3) Uani 1 1 d . . . . .
O3 O 0.7061(7) 0.4908(6) 0.2482(2) 0.097(3) Uani 1 1 d . . . . .
O4 O 0.2671(7) 0.5679(5) 0.0490(3) 0.099(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C6 1.365(16) . ?
C1 C2 1.375(13) . ?
C1 N1 1.382(9) . ?
C2 C3 1.377(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.28(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.436(15) . ?
C4 H4A 0.9300 . ?
C5 C10 1.448(15) . ?
C5 C6 1.461(14) . ?
C6 N5 1.488(11) . ?
C8 C9 1.274(13) . ?
C8 N5 1.436(17) . ?
C8 H8A 0.9300 . ?
C9 C10 1.309(10) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 O1 1.207(14) . ?
C11 N1 1.426(16) . ?
C11 C12 1.578(10) . ?
C12 C13 1.362(9) . ?
C12 C25 1.397(10) . ?
C13 C14 1.382(10) . ?
C13 C18 1.480(10) . ?
C14 C15 1.406(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.477(11) . ?
C15 H15A 0.9300 . ?
C16 C17 1.285(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.443(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.306(10) . ?
C19 C20 1.376(9) . ?
C19 H19A 0.9300 . ?
C20 C25 1.424(9) . ?
C20 C21 1.442(12) . ?
C21 C22 1.377(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.454(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.342(11) . ?
C23 H23A 0.9300 . ?
C24 C25 1.427(9) . ?
C24 H24A 0.9300 . ?
C26 C27 1.334(19) . ?
C26 C31 1.354(13) . ?
C26 N2 1.373(9) . ?
C27 C28 1.468(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.476(15) . ?
C28 H28A 0.9300 . ?
C29 C30 1.335(13) . ?
C29 H29A 0.9300 . ?
C36 O2 1.216(15) . ?
C36 N2 1.420(12) . ?
C36 C37 1.496(12) . ?
C37 C50 1.323(13) . ?
C37 C38 1.407(11) . ?
C38 C39 1.332(11) . ?
C38 C43 1.427(10) . ?
C39 C40 1.393(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.388(11) . ?
C40 H40A 0.9300 . ?
C41 C42 1.322(13) . ?
C41 H41A 0.9300 . ?
C42 C43 1.406(10) . ?
C42 H42A 0.9300 . ?
C43 C44 1.333(12) . ?
C44 C45 1.390(11) . ?
C44 H44A 0.9300 . ?
C45 C46 1.418(13) . ?
C45 C50 1.487(10) . ?
C46 C47 1.369(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.442(12) . ?
C47 H47A 0.9300 . ?
C48 C49 1.296(13) . ?
C48 H48A 0.9300 . ?
C49 C50 1.507(11) . ?
C49 H49A 0.9300 . ?
C51 N3 1.388(9) . ?
C51 C56 1.409(16) . ?
C51 C52 1.440(17) . ?
C52 C53 1.420(10) . ?
C52 H52A 0.9300 . ?
C53 C54 1.296(18) . ?
C53 H53A 0.9300 . ?
C54 C55 1.30(2) . ?
C54 H54A 0.9300 . ?
C55 C60 1.487(17) . ?
C55 C56 1.499(11) . ?
C56 N7 1.308(16) . ?
C58 N7 1.268(14) . ?
C58 C59 1.374(10) . ?
C58 H58A 0.9300 . ?
C59 C60 1.333(18) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 O3 1.125(16) . ?
C61 C62 1.412(13) . ?
C61 N3 1.451(13) . ?
C62 C63 1.345(11) . ?
C62 C75 1.394(13) . ?
C63 C64 1.445(15) . ?
C63 C68 1.471(11) . ?
C64 C65 1.335(11) . ?
C64 H64A 0.9300 . ?
C65 C66 1.395(12) . ?
C65 H65A 0.9300 . ?
C66 C67 1.385(16) . ?
C66 H66A 0.9300 . ?
C67 C68 1.476(12) . ?
C67 H67A 0.9300 . ?
C68 C69 1.340(13) . ?
C69 C70 1.434(12) . ?
C69 H69A 0.9300 . ?
C70 C71 1.376(15) . ?
C70 C75 1.455(12) . ?
C71 C72 1.389(12) . ?
C71 H71A 0.9300 . ?
C72 C73 1.406(12) . ?
C72 H72A 0.9300 . ?
C73 C74 1.392(16) . ?
C73 H73A 0.9300 . ?
C74 C75 1.399(11) . ?
C74 H74A 0.9300 . ?
C76 C77 1.418(14) . ?
C76 C85 1.431(14) . ?
C76 N4 1.462(9) . ?
C77 C78 1.510(17) . ?
C77 H77A 0.9300 . ?
C78 C79 1.28(2) . ?
C78 H78A 0.9300 . ?
C79 C80 1.376(13) . ?
C79 H79A 0.9300 . ?
C86 O4 1.216(15) . ?
C86 N4 1.361(17) . ?
C86 C87 1.546(10) . ?
C87 C88 1.371(10) . ?
C87 C100 1.373(9) . ?
C88 C93 1.454(9) . ?
C88 C89 1.478(10) . ?
C89 C90 1.311(11) . ?
C89 H89A 0.9300 . ?
C90 C91 1.389(11) . ?
C90 H90A 0.9300 . ?
C91 C92 1.350(9) . ?
C91 H91A 0.9300 . ?
C92 C93 1.434(10) . ?
C92 H92A 0.9300 . ?
C93 C94 1.403(9) . ?
C94 C95 1.396(10) . ?
C94 H94A 0.9300 . ?
C95 C96 1.453(9) . ?
C95 C100 1.456(9) . ?
C96 C97 1.293(11) . ?
C96 H96A 0.9300 . ?
C97 C98 1.420(10) . ?
C97 H97A 0.9300 . ?
C98 C99 1.377(10) . ?
C98 H98A 0.9300 . ?
C99 C100 1.353(10) . ?
C99 H99A 0.9300 . ?
N1 H1A 0.9000 . ?
N2 H2B 0.9001 . ?
N3 H3B 0.8999 . ?
N4 H4B 0.8999 . ?
N6 C31 1.3900 . ?
N6 C33 1.3900 . ?
C31 C30 1.3900 . ?
C30 C35 1.3900 . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
N8 C83 1.3900 . ?
N8 C85 1.3900 . ?
C83 C82 1.3900 . ?
C83 H83 0.9300 . ?
C82 C81 1.3900 . ?
C82 H82 0.9300 . ?
C81 C80 1.3900 . ?
C81 H81 0.9300 . ?
C80 C85 1.3900 . ?

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
C6 C1 C2 113.7(8) . . ?
C6 C1 N1 116.2(11) . . ?
C2 C1 N1 130.0(13) . . ?
C1 C2 C3 120.7(14) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C4 C3 C2 127.1(14) . . ?
C4 C3 H3A 116.4 . . ?
C2 C3 H3A 116.4 . . ?
C3 C4 C5 118.0(10) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 H4A 121.0 . . ?
C4 C5 C10 124.4(8) . . ?
C4 C5 C6 113.6(11) . . ?
C10 C5 C6 122.0(8) . . ?
C1 C6 C5 126.5(8) . . ?
C1 C6 N5 121.4(9) . . ?
C5 C6 N5 112.0(11) . . ?
C9 C8 N5 116.1(11) . . ?
C9 C8 H8A 122.0 . . ?
N5 C8 H8A 122.0 . . ?
C8 C9 C10 131.5(13) . . ?
C8 C9 H9A 114.2 . . ?
C10 C9 H9A 114.2 . . ?
C9 C10 C5 115.9(9) . . ?
C9 C10 H10A 122.1 . . ?
C5 C10 H10A 122.1 . . ?
O1 C11 N1 126.5(9) . . ?
O1 C11 C12 128.0(13) . . ?
N1 C11 C12 105.5(10) . . ?
C13 C12 C25 125.3(7) . . ?
C13 C12 C11 119.0(9) . . ?
C25 C12 C11 114.9(8) . . ?
C12 C13 C14 125.5(7) . . ?
C12 C13 C18 116.3(8) . . ?
C14 C13 C18 118.1(8) . . ?
C13 C14 C15 122.1(7) . . ?
C13 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C14 C15 C16 118.1(9) . . ?
C14 C15 H15A 120.9 . . ?
C16 C15 H15A 120.9 . . ?
C17 C16 C15 120.9(8) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 122.8(9) . . ?
C16 C17 H17A 118.6 . . ?
C18 C17 H17A 118.6 . . ?
C19 C18 C17 121.4(8) . . ?
C19 C18 C13 120.6(8) . . ?
C17 C18 C13 117.8(9) . . ?
C18 C19 C20 120.1(7) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C25 124.1(9) . . ?
C19 C20 C21 119.2(9) . . ?
C25 C20 C21 116.2(9) . . ?
C22 C21 C20 120.4(9) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 120.7(10) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C24 C23 C22 120.4(9) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 119.0(8) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
C12 C25 C20 113.3(8) . . ?
C12 C25 C24 123.8(7) . . ?
C20 C25 C24 122.9(9) . . ?
C27 C26 C31 117.5(9) . . ?
C27 C26 N2 123.0(12) . . ?
C31 C26 N2 119.2(11) . . ?
C26 C27 C28 121.9(12) . . ?
C26 C27 H27A 119.1 . . ?
C28 C27 H27A 119.1 . . ?
C27 C28 C29 115.9(11) . . ?
C27 C28 H28A 122.0 . . ?
C29 C28 H28A 122.0 . . ?
C30 C29 C28 119.7(8) . . ?
C30 C29 H29A 120.2 . . ?
C28 C29 H29A 120.2 . . ?
O2 C36 N2 120.7(9) . . ?
O2 C36 C37 121.9(11) . . ?
N2 C36 C37 117.0(11) . . ?
C50 C37 C38 121.7(8) . . ?
C50 C37 C36 121.8(9) . . ?
C38 C37 C36 116.5(10) . . ?
C39 C38 C37 123.7(9) . . ?
C39 C38 C43 115.8(8) . . ?
C37 C38 C43 120.5(9) . . ?
C38 C39 C40 123.6(9) . . ?
C38 C39 H39A 118.2 . . ?
C40 C39 H39A 118.2 . . ?
C41 C40 C39 117.6(10) . . ?
C41 C40 H40A 121.2 . . ?
C39 C40 H40A 121.2 . . ?
C42 C41 C40 122.9(10) . . ?
C42 C41 H41A 118.5 . . ?
C40 C41 H41A 118.5 . . ?
C41 C42 C43 117.4(10) . . ?
C41 C42 H42A 121.3 . . ?
C43 C42 H42A 121.3 . . ?
C44 C43 C42 121.8(8) . . ?
C44 C43 C38 115.5(9) . . ?
C42 C43 C38 122.3(10) . . ?
C43 C44 C45 127.6(8) . . ?
C43 C44 H44A 116.2 . . ?
C45 C44 H44A 116.2 . . ?
C44 C45 C46 128.0(8) . . ?
C44 C45 C50 113.8(10) . . ?
C46 C45 C50 118.1(8) . . ?
C47 C46 C45 123.5(9) . . ?
C47 C46 H46A 118.2 . . ?
C45 C46 H46A 118.2 . . ?
C46 C47 C48 120.0(10) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C49 C48 C47 119.2(9) . . ?
C49 C48 H48A 120.4 . . ?
C47 C48 H48A 120.4 . . ?
C48 C49 C50 125.7(8) . . ?
C48 C49 H49A 117.1 . . ?
C50 C49 H49A 117.1 . . ?
C37 C50 C45 120.2(9) . . ?
C37 C50 C49 126.3(8) . . ?
C45 C50 C49 113.5(9) . . ?
N3 C51 C56 111.2(11) . . ?
N3 C51 C52 127.0(10) . . ?
C56 C51 C52 121.6(8) . . ?
C53 C52 C51 114.5(10) . . ?
C53 C52 H52A 122.8 . . ?
C51 C52 H52A 122.8 . . ?
C54 C53 C52 127.0(15) . . ?
C54 C53 H53A 116.5 . . ?
C52 C53 H53A 116.5 . . ?
C53 C54 C55 118.7(13) . . ?
C53 C54 H54A 120.7 . . ?
C55 C54 H54A 120.7 . . ?
C54 C55 C60 123.9(11) . . ?
C54 C55 C56 124.2(13) . . ?
C60 C55 C56 111.9(12) . . ?
N7 C56 C51 119.3(9) . . ?
N7 C56 C55 126.7(12) . . ?
C51 C56 C55 113.9(13) . . ?
N7 C58 C59 128.2(14) . . ?
N7 C58 H58A 115.9 . . ?
C59 C58 H58A 115.9 . . ?
C60 C59 C58 121.2(14) . . ?
C60 C59 H59A 119.4 . . ?
C58 C59 H59A 119.4 . . ?
C59 C60 C55 117.4(9) . . ?
C59 C60 H60A 121.3 . . ?
C55 C60 H60A 121.3 . . ?
O3 C61 C62 120.7(12) . . ?
O3 C61 N3 119.2(10) . . ?
C62 C61 N3 119.3(12) . . ?
C63 C62 C75 119.7(9) . . ?
C63 C62 C61 116.5(11) . . ?
C75 C62 C61 123.5(9) . . ?
C62 C63 C64 123.1(9) . . ?
C62 C63 C68 120.9(10) . . ?
C64 C63 C68 115.9(9) . . ?
C65 C64 C63 123.4(11) . . ?
C65 C64 H64A 118.3 . . ?
C63 C64 H64A 118.3 . . ?
C64 C65 C66 121.9(12) . . ?
C64 C65 H65A 119.1 . . ?
C66 C65 H65A 119.1 . . ?
C67 C66 C65 120.3(11) . . ?
C67 C66 H66A 119.8 . . ?
C65 C66 H66A 119.8 . . ?
C66 C67 C68 120.0(10) . . ?
C66 C67 H67A 120.0 . . ?
C68 C67 H67A 120.0 . . ?
C69 C68 C63 115.7(9) . . ?
C69 C68 C67 125.6(9) . . ?
C63 C68 C67 118.3(11) . . ?
C68 C69 C70 128.3(9) . . ?
C68 C69 H69A 115.9 . . ?
C70 C69 H69A 115.9 . . ?
C71 C70 C69 125.3(10) . . ?
C71 C70 C75 123.9(9) . . ?
C69 C70 C75 110.4(11) . . ?
C70 C71 C72 119.2(10) . . ?
C70 C71 H71A 120.4 . . ?
C72 C71 H71A 120.4 . . ?
C71 C72 C73 117.5(12) . . ?
C71 C72 H72A 121.3 . . ?
C73 C72 H72A 121.3 . . ?
C74 C73 C72 124.6(11) . . ?
C74 C73 H73A 117.7 . . ?
C72 C73 H73A 117.7 . . ?
C73 C74 C75 118.7(10) . . ?
C73 C74 H74A 120.6 . . ?
C75 C74 H74A 120.6 . . ?
C62 C75 C74 119.8(9) . . ?
C62 C75 C70 124.2(9) . . ?
C74 C75 C70 116.0(11) . . ?
C77 C76 C85 121.9(9) . . ?
C77 C76 N4 124.4(12) . . ?
C85 C76 N4 113.4(8) . . ?
C76 C77 C78 110.4(14) . . ?
C76 C77 H77A 124.8 . . ?
C78 C77 H77A 124.8 . . ?
C79 C78 C77 126.2(13) . . ?
C79 C78 H78A 116.9 . . ?
C77 C78 H78A 116.9 . . ?
C78 C79 C80 121.4(12) . . ?
C78 C79 H79A 119.3 . . ?
C80 C79 H79A 119.3 . . ?
O4 C86 N4 126.8(11) . . ?
O4 C86 C87 123.7(14) . . ?
N4 C86 C87 109.5(11) . . ?
C88 C87 C100 120.3(6) . . ?
C88 C87 C86 119.8(8) . . ?
C100 C87 C86 119.7(8) . . ?
C87 C88 C93 121.4(7) . . ?
C87 C88 C89 125.7(7) . . ?
C93 C88 C89 112.9(8) . . ?
C90 C89 C88 125.4(8) . . ?
C90 C89 H89A 117.3 . . ?
C88 C89 H89A 117.3 . . ?
C89 C90 C91 120.7(10) . . ?
C89 C90 H90A 119.6 . . ?
C91 C90 H90A 119.6 . . ?
C92 C91 C90 118.6(10) . . ?
C92 C91 H91A 120.7 . . ?
C90 C91 H91A 120.7 . . ?
C91 C92 C93 124.1(8) . . ?
C91 C92 H92A 117.9 . . ?
C93 C92 H92A 117.9 . . ?
C94 C93 C92 125.5(7) . . ?
C94 C93 C88 116.4(8) . . ?
C92 C93 C88 118.0(7) . . ?
C95 C94 C93 124.0(7) . . ?
C95 C94 H94A 118.0 . . ?
C93 C94 H94A 118.0 . . ?
C94 C95 C96 124.8(7) . . ?
C94 C95 C100 115.8(7) . . ?
C96 C95 C100 119.3(8) . . ?
C97 C96 C95 119.8(7) . . ?
C97 C96 H96A 120.1 . . ?
C95 C96 H96A 120.1 . . ?
C96 C97 C98 123.3(8) . . ?
C96 C97 H97A 118.4 . . ?
C98 C97 H97A 118.4 . . ?
C99 C98 C97 115.7(9) . . ?
C99 C98 H98A 122.2 . . ?
C97 C98 H98A 122.2 . . ?
C100 C99 C98 127.1(8) . . ?
C100 C99 H99A 116.5 . . ?
C98 C99 H99A 116.5 . . ?
C99 C100 C87 123.3(7) . . ?
C99 C100 C95 114.5(8) . . ?
C87 C100 C95 121.9(8) . . ?
C1 N1 C11 125.1(9) . . ?
C1 N1 H1A 116.5 . . ?
C11 N1 H1A 118.3 . . ?
C26 N2 C36 129.4(10) . . ?
C26 N2 H2B 114.9 . . ?
C36 N2 H2B 115.7 . . ?
C51 N3 C61 129.3(10) . . ?
C51 N3 H3B 115.5 . . ?
C61 N3 H3B 115.2 . . ?
C86 N4 C76 123.9(10) . . ?
C86 N4 H4B 118.6 . . ?
C76 N4 H4B 117.5 . . ?
C8 N5 C6 122.4(9) . . ?
C31 N6 C33 120.0 . . ?
C26 C31 C30 125.9(7) . . ?
C26 C31 N6 114.1(7) . . ?
C30 C31 N6 120.0 . . ?
C29 C30 C31 118.7(6) . . ?
C29 C30 C35 121.2(6) . . ?
C31 C30 C35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C33 N6 120.0 . . ?
C58 N7 C56 114.6(10) . . ?
C83 N8 C85 120.0 . . ?
N8 C83 C82 120.0 . . ?
N8 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C79 C80 C81 121.4(8) . . ?
C79 C80 C85 118.6(8) . . ?
C81 C80 C85 120.0 . . ?
C80 C85 N8 120.0 . . ?
C80 C85 C76 120.9(5) . . ?
N8 C85 C76 119.1(5) . . ?

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
C6 C1 C2 C3 6.2(14) . . . . ?
N1 C1 C2 C3 -177.9(10) . . . . ?
C1 C2 C3 C4 -6(2) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C3 C4 C5 C10 -179.5(12) . . . . ?
C3 C4 C5 C6 -3.3(15) . . . . ?
C2 C1 C6 C5 -5.6(15) . . . . ?
N1 C1 C6 C5 177.9(7) . . . . ?
C2 C1 C6 N5 179.3(6) . . . . ?
N1 C1 C6 N5 2.8(14) . . . . ?
C4 C5 C6 C1 4.2(14) . . . . ?
C10 C5 C6 C1 -179.5(10) . . . . ?
C4 C5 C6 N5 179.7(7) . . . . ?
C10 C5 C6 N5 -4.0(11) . . . . ?
N5 C8 C9 C10 2.5(19) . . . . ?
C8 C9 C10 C5 -4.7(16) . . . . ?
C4 C5 C10 C9 -178.7(7) . . . . ?
C6 C5 C10 C9 5.3(13) . . . . ?
O1 C11 C12 C13 97.2(15) . . . . ?
N1 C11 C12 C13 -85.7(12) . . . . ?
O1 C11 C12 C25 -72.5(14) . . . . ?
N1 C11 C12 C25 104.5(11) . . . . ?
C25 C12 C13 C14 178.9(12) . . . . ?
C11 C12 C13 C14 10.3(18) . . . . ?
C25 C12 C13 C18 2.6(17) . . . . ?
C11 C12 C13 C18 -166.1(10) . . . . ?
C12 C13 C14 C15 -178.8(12) . . . . ?
C18 C13 C14 C15 -2.5(18) . . . . ?
C13 C14 C15 C16 3.5(18) . . . . ?
C14 C15 C16 C17 -5.1(19) . . . . ?
C15 C16 C17 C18 6(2) . . . . ?
C16 C17 C18 C19 -179.4(15) . . . . ?
C16 C17 C18 C13 -4(2) . . . . ?
C12 C13 C18 C19 -5.7(16) . . . . ?
C14 C13 C18 C19 177.7(13) . . . . ?
C12 C13 C18 C17 179.3(12) . . . . ?
C14 C13 C18 C17 2.7(16) . . . . ?
C17 C18 C19 C20 178.5(13) . . . . ?
C13 C18 C19 C20 3.7(18) . . . . ?
C18 C19 C20 C25 1.6(19) . . . . ?
C18 C19 C20 C21 173.1(12) . . . . ?
C19 C20 C21 C22 -178.6(13) . . . . ?
C25 C20 C21 C22 -6.4(18) . . . . ?
C20 C21 C22 C23 7(2) . . . . ?
C21 C22 C23 C24 -5(2) . . . . ?
C22 C23 C24 C25 2.7(19) . . . . ?
C13 C12 C25 C20 2.1(17) . . . . ?
C11 C12 C25 C20 171.2(10) . . . . ?
C13 C12 C25 C24 -178.7(12) . . . . ?
C11 C12 C25 C24 -9.6(16) . . . . ?
C19 C20 C25 C12 -4.5(17) . . . . ?
C21 C20 C25 C12 -176.2(12) . . . . ?
C19 C20 C25 C24 176.3(13) . . . . ?
C21 C20 C25 C24 4.6(16) . . . . ?
C23 C24 C25 C12 178.0(13) . . . . ?
C23 C24 C25 C20 -2.9(18) . . . . ?
C31 C26 C27 C28 4.7(17) . . . . ?
N2 C26 C27 C28 178.2(7) . . . . ?
C26 C27 C28 C29 -5.8(14) . . . . ?
C27 C28 C29 C30 6.1(12) . . . . ?
O2 C36 C37 C50 -95.4(16) . . . . ?
N2 C36 C37 C50 76.8(13) . . . . ?
O2 C36 C37 C38 85.1(14) . . . . ?
N2 C36 C37 C38 -102.7(11) . . . . ?
C50 C37 C38 C39 -178.4(10) . . . . ?
C36 C37 C38 C39 1.1(15) . . . . ?
C50 C37 C38 C43 1.2(14) . . . . ?
C36 C37 C38 C43 -179.3(9) . . . . ?
C37 C38 C39 C40 -179.2(9) . . . . ?
C43 C38 C39 C40 1.1(14) . . . . ?
C38 C39 C40 C41 3.9(15) . . . . ?
C39 C40 C41 C42 -8.0(17) . . . . ?
C40 C41 C42 C43 6.4(18) . . . . ?
C41 C42 C43 C44 172.1(11) . . . . ?
C41 C42 C43 C38 -0.9(16) . . . . ?
C39 C38 C43 C44 -176.2(9) . . . . ?
C37 C38 C43 C44 4.1(13) . . . . ?
C39 C38 C43 C42 -2.8(14) . . . . ?
C37 C38 C43 C42 177.5(10) . . . . ?
C42 C43 C44 C45 175.8(11) . . . . ?
C38 C43 C44 C45 -10.8(15) . . . . ?
C43 C44 C45 C46 -174.2(10) . . . . ?
C43 C44 C45 C50 10.9(14) . . . . ?
C44 C45 C46 C47 -176.1(11) . . . . ?
C50 C45 C46 C47 -1.4(15) . . . . ?
C45 C46 C47 C48 0.1(16) . . . . ?
C46 C47 C48 C49 0.9(17) . . . . ?
C47 C48 C49 C50 -0.5(17) . . . . ?
C38 C37 C50 C45 -0.9(15) . . . . ?
C36 C37 C50 C45 179.6(10) . . . . ?
C38 C37 C50 C49 177.4(9) . . . . ?
C36 C37 C50 C49 -2.1(16) . . . . ?
C44 C45 C50 C37 -4.4(13) . . . . ?
C46 C45 C50 C37 -179.8(10) . . . . ?
C44 C45 C50 C49 177.1(8) . . . . ?
C46 C45 C50 C49 1.7(12) . . . . ?
C48 C49 C50 C37 -179.2(12) . . . . ?
C48 C49 C50 C45 -0.8(15) . . . . ?
N3 C51 C52 C53 178.8(7) . . . . ?
C56 C51 C52 C53 4.7(14) . . . . ?
C51 C52 C53 C54 -2.0(16) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 C54 C55 C60 178.6(9) . . . . ?
C53 C54 C55 C56 1.0(19) . . . . ?
N3 C51 C56 N7 4.2(13) . . . . ?
C52 C51 C56 N7 179.2(10) . . . . ?
N3 C51 C56 C55 -179.4(7) . . . . ?
C52 C51 C56 C55 -4.4(13) . . . . ?
C54 C55 C56 N7 177.6(12) . . . . ?
C60 C55 C56 N7 -0.2(14) . . . . ?
C54 C55 C56 C51 1.5(14) . . . . ?
C60 C55 C56 C51 -176.3(8) . . . . ?
N7 C58 C59 C60 2.0(17) . . . . ?
C58 C59 C60 C55 1.0(16) . . . . ?
C54 C55 C60 C59 -179.5(12) . . . . ?
C56 C55 C60 C59 -1.7(12) . . . . ?
O3 C61 C62 C63 -92.1(16) . . . . ?
N3 C61 C62 C63 98.4(13) . . . . ?
O3 C61 C62 C75 94.3(19) . . . . ?
N3 C61 C62 C75 -75.2(14) . . . . ?
C75 C62 C63 C64 178.0(10) . . . . ?
C61 C62 C63 C64 4.2(16) . . . . ?
C75 C62 C63 C68 -6.6(15) . . . . ?
C61 C62 C63 C68 179.6(11) . . . . ?
C62 C63 C64 C65 174.9(11) . . . . ?
C68 C63 C64 C65 -0.7(16) . . . . ?
C63 C64 C65 C66 -3(2) . . . . ?
C64 C65 C66 C67 5(2) . . . . ?
C65 C66 C67 C68 -3(2) . . . . ?
C62 C63 C68 C69 0.1(14) . . . . ?
C64 C63 C68 C69 175.8(10) . . . . ?
C62 C63 C68 C67 -173.4(10) . . . . ?
C64 C63 C68 C67 2.3(14) . . . . ?
C66 C67 C68 C69 -173.4(12) . . . . ?
C66 C67 C68 C63 -0.6(16) . . . . ?
C63 C68 C69 C70 8.9(17) . . . . ?
C67 C68 C69 C70 -178.1(11) . . . . ?
C68 C69 C70 C71 177.3(12) . . . . ?
C68 C69 C70 C75 -9.9(16) . . . . ?
C69 C70 C71 C72 175.3(11) . . . . ?
C75 C70 C71 C72 3.4(18) . . . . ?
C70 C71 C72 C73 -2.7(17) . . . . ?
C71 C72 C73 C74 2.2(19) . . . . ?
C72 C73 C74 C75 -2.1(19) . . . . ?
C63 C62 C75 C74 -176.3(9) . . . . ?
C61 C62 C75 C74 -2.9(17) . . . . ?
C63 C62 C75 C70 5.2(16) . . . . ?
C61 C62 C75 C70 178.5(11) . . . . ?
C73 C74 C75 C62 -176.2(11) . . . . ?
C73 C74 C75 C70 2.5(16) . . . . ?
C71 C70 C75 C62 175.4(12) . . . . ?
C69 C70 C75 C62 2.4(14) . . . . ?
C71 C70 C75 C74 -3.2(16) . . . . ?
C69 C70 C75 C74 -176.2(10) . . . . ?
C85 C76 C77 C78 6.3(14) . . . . ?
N4 C76 C77 C78 179.4(10) . . . . ?
C76 C77 C78 C79 -10(2) . . . . ?
C77 C78 C79 C80 10(3) . . . . ?
O4 C86 C87 C88 72.9(15) . . . . ?
N4 C86 C87 C88 -104.5(13) . . . . ?
O4 C86 C87 C100 -101.2(14) . . . . ?
N4 C86 C87 C100 81.4(13) . . . . ?
C100 C87 C88 C93 1.0(16) . . . . ?
C86 C87 C88 C93 -173.1(10) . . . . ?
C100 C87 C88 C89 179.7(12) . . . . ?
C86 C87 C88 C89 5.6(18) . . . . ?
C87 C88 C89 C90 176.2(14) . . . . ?
C93 C88 C89 C90 -4.9(19) . . . . ?
C88 C89 C90 C91 5(2) . . . . ?
C89 C90 C91 C92 -3(2) . . . . ?
C90 C91 C92 C93 1.4(19) . . . . ?
C91 C92 C93 C94 -178.0(13) . . . . ?
C91 C92 C93 C88 -1.4(17) . . . . ?
C87 C88 C93 C94 -1.4(15) . . . . ?
C89 C88 C93 C94 179.7(11) . . . . ?
C87 C88 C93 C92 -178.4(11) . . . . ?
C89 C88 C93 C92 2.7(14) . . . . ?
C92 C93 C94 C95 -179.5(11) . . . . ?
C88 C93 C94 C95 3.9(16) . . . . ?
C93 C94 C95 C96 178.0(11) . . . . ?
C93 C94 C95 C100 -5.4(16) . . . . ?
C94 C95 C96 C97 -177.7(12) . . . . ?
C100 C95 C96 C97 5.8(16) . . . . ?
C95 C96 C97 C98 -5.0(18) . . . . ?
C96 C97 C98 C99 3.1(17) . . . . ?
C97 C98 C99 C100 -2.2(19) . . . . ?
C98 C99 C100 C87 176.9(13) . . . . ?
C98 C99 C100 C95 3.2(18) . . . . ?
C88 C87 C100 C99 -175.9(12) . . . . ?
C86 C87 C100 C99 -1.8(18) . . . . ?
C88 C87 C100 C95 -2.7(17) . . . . ?
C86 C87 C100 C95 171.4(11) . . . . ?
C94 C95 C100 C99 178.5(11) . . . . ?
C96 C95 C100 C99 -4.7(15) . . . . ?
C94 C95 C100 C87 4.8(15) . . . . ?
C96 C95 C100 C87 -178.5(11) . . . . ?
C6 C1 N1 C11 -171.4(10) . . . . ?
C2 C1 N1 C11 12.8(15) . . . . ?
O1 C11 N1 C1 -5.1(18) . . . . ?
C12 C11 N1 C1 177.8(8) . . . . ?
C27 C26 N2 C36 -4.4(18) . . . . ?
C31 C26 N2 C36 169.0(8) . . . . ?
O2 C36 N2 C26 -4.4(18) . . . . ?
C37 C36 N2 C26 -176.7(9) . . . . ?
C56 C51 N3 C61 -170.8(9) . . . . ?
C52 C51 N3 C61 14.5(15) . . . . ?
O3 C61 N3 C51 2.7(19) . . . . ?
C62 C61 N3 C51 172.4(10) . . . . ?
O4 C86 N4 C76 1.6(19) . . . . ?
C87 C86 N4 C76 178.9(7) . . . . ?
C77 C76 N4 C86 -6.0(15) . . . . ?
C85 C76 N4 C86 167.6(10) . . . . ?
C9 C8 N5 C6 -0.8(16) . . . . ?
C1 C6 N5 C8 177.5(11) . . . . ?
C5 C6 N5 C8 1.7(12) . . . . ?
C27 C26 C31 C30 -3.9(14) . . . . ?
N2 C26 C31 C30 -177.7(5) . . . . ?
C27 C26 C31 N6 177.0(9) . . . . ?
N2 C26 C31 N6 3.2(11) . . . . ?
C33 N6 C31 C26 179.2(6) . . . . ?
C33 N6 C31 C30 0.0 . . . . ?
C28 C29 C30 C31 -5.4(12) . . . . ?
C28 C29 C30 C35 178.1(6) . . . . ?
C26 C31 C30 C29 4.4(9) . . . . ?
N6 C31 C30 C29 -176.5(9) . . . . ?
C26 C31 C30 C35 -179.1(7) . . . . ?
N6 C31 C30 C35 0.0 . . . . ?
C29 C30 C35 C34 176.5(9) . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C30 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 N6 0.0 . . . . ?
C31 N6 C33 C34 0.0 . . . . ?
C59 C58 N7 C56 -3.8(16) . . . . ?
C51 C56 N7 C58 178.7(7) . . . . ?
C55 C56 N7 C58 2.7(16) . . . . ?
C85 N8 C83 C82 0.0 . . . . ?
N8 C83 C82 C81 0.0 . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C78 C79 C80 C81 175.6(13) . . . . ?
C78 C79 C80 C85 -4.9(19) . . . . ?
C82 C81 C80 C79 179.5(7) . . . . ?
C82 C81 C80 C85 0.0 . . . . ?
C79 C80 C85 N8 -179.5(7) . . . . ?
C81 C80 C85 N8 0.0 . . . . ?
C79 C80 C85 C76 1.8(9) . . . . ?
C81 C80 C85 C76 -178.8(8) . . . . ?
C83 N8 C85 C80 0.0 . . . . ?
C83 N8 C85 C76 178.8(8) . . . . ?
C77 C76 C85 C80 -3.2(13) . . . . ?
N4 C76 C85 C80 -177.0(6) . . . . ?
C77 C76 C85 N8 178.1(7) . . . . ?
N4 C76 C85 N8 4.2(10) . . . . ?

_refine_diff_density_max         0.136
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.026

